Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9060. 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 14-Dec-2017 ****************************************** %nprocshared=7 Will use up to 7 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX2\ENDO PRODUCT 631G. 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 -0.60111 -0.67078 1.46973 H -0.5235 -1.30975 2.33469 C -0.60089 0.67062 1.46982 H -0.52308 1.30945 2.33487 C -0.72414 -1.30238 0.09883 H -0.70724 -2.40844 0.14436 C -2.0401 0.77345 -0.5366 H -2.15618 1.16571 -1.56067 H -2.90159 1.156 0.039 C -2.04029 -0.77311 -0.53677 H -2.90184 -1.15571 0.03872 H -2.15634 -1.16519 -1.56091 C -0.72382 1.30241 0.09902 H -0.70672 2.40847 0.14469 C 0.42789 0.77933 -0.80244 H 0.40511 1.23376 -1.81059 C 0.42776 -0.77938 -0.80248 H 0.40501 -1.23377 -1.81065 O 1.72289 1.15204 -0.28331 O 1.72269 -1.15214 -0.2832 C 2.3257 -0.00011 0.33535 H 2.10713 0.00017 1.41242 H 3.38863 -0.00024 0.05937 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0782 estimate D2E/DX2 ! ! R2 R(1,3) 1.3414 estimate D2E/DX2 ! ! R3 R(1,5) 1.5144 estimate D2E/DX2 ! ! R4 R(3,4) 1.0782 estimate D2E/DX2 ! ! R5 R(3,13) 1.5144 estimate D2E/DX2 ! ! R6 R(5,6) 1.1071 estimate D2E/DX2 ! ! R7 R(5,10) 1.5545 estimate D2E/DX2 ! ! R8 R(5,17) 1.5533 estimate D2E/DX2 ! ! R9 R(7,8) 1.1027 estimate D2E/DX2 ! ! R10 R(7,9) 1.1045 estimate D2E/DX2 ! ! R11 R(7,10) 1.5466 estimate D2E/DX2 ! ! R12 R(7,13) 1.5545 estimate D2E/DX2 ! ! R13 R(10,11) 1.1045 estimate D2E/DX2 ! ! R14 R(10,12) 1.1027 estimate D2E/DX2 ! ! R15 R(13,14) 1.1071 estimate D2E/DX2 ! ! R16 R(13,15) 1.5533 estimate D2E/DX2 ! ! R17 R(15,16) 1.1061 estimate D2E/DX2 ! ! R18 R(15,17) 1.5587 estimate D2E/DX2 ! ! R19 R(15,19) 1.4441 estimate D2E/DX2 ! ! R20 R(17,18) 1.1061 estimate D2E/DX2 ! ! R21 R(17,20) 1.4441 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(2,1,3) 126.3395 estimate D2E/DX2 ! ! A2 A(2,1,5) 119.0065 estimate D2E/DX2 ! ! A3 A(3,1,5) 114.6539 estimate D2E/DX2 ! ! A4 A(1,3,4) 126.3401 estimate D2E/DX2 ! ! A5 A(1,3,13) 114.6527 estimate D2E/DX2 ! ! A6 A(4,3,13) 119.0072 estimate D2E/DX2 ! ! A7 A(1,5,6) 112.2216 estimate D2E/DX2 ! ! A8 A(1,5,10) 107.2729 estimate D2E/DX2 ! ! A9 A(1,5,17) 108.9413 estimate D2E/DX2 ! ! A10 A(6,5,10) 111.7092 estimate D2E/DX2 ! ! A11 A(6,5,17) 110.4213 estimate D2E/DX2 ! ! A12 A(10,5,17) 106.0209 estimate D2E/DX2 ! ! A13 A(8,7,9) 106.1809 estimate D2E/DX2 ! ! A14 A(8,7,10) 110.8296 estimate D2E/DX2 ! ! A15 A(8,7,13) 110.3536 estimate D2E/DX2 ! ! A16 A(9,7,10) 110.263 estimate D2E/DX2 ! ! A17 A(9,7,13) 109.2397 estimate D2E/DX2 ! ! A18 A(10,7,13) 109.9032 estimate D2E/DX2 ! ! A19 A(5,10,7) 109.8971 estimate D2E/DX2 ! ! A20 A(5,10,11) 109.2362 estimate D2E/DX2 ! ! A21 A(5,10,12) 110.3515 estimate D2E/DX2 ! ! A22 A(7,10,11) 110.2709 estimate D2E/DX2 ! ! A23 A(7,10,12) 110.8346 estimate D2E/DX2 ! ! A24 A(11,10,12) 106.1799 estimate D2E/DX2 ! ! A25 A(3,13,7) 107.2717 estimate D2E/DX2 ! ! A26 A(3,13,14) 112.2219 estimate D2E/DX2 ! ! A27 A(3,13,15) 108.9441 estimate D2E/DX2 ! ! A28 A(7,13,14) 111.7091 estimate D2E/DX2 ! ! A29 A(7,13,15) 106.019 estimate D2E/DX2 ! ! A30 A(14,13,15) 110.4213 estimate D2E/DX2 ! ! A31 A(13,15,16) 112.046 estimate D2E/DX2 ! ! A32 A(13,15,17) 109.6771 estimate D2E/DX2 ! ! A33 A(13,15,19) 111.6771 estimate D2E/DX2 ! ! A34 A(16,15,17) 114.2563 estimate D2E/DX2 ! ! A35 A(16,15,19) 103.8918 estimate D2E/DX2 ! ! A36 A(17,15,19) 104.9615 estimate D2E/DX2 ! ! A37 A(5,17,15) 109.6783 estimate D2E/DX2 ! ! A38 A(5,17,18) 112.0439 estimate D2E/DX2 ! ! A39 A(5,17,20) 111.6792 estimate D2E/DX2 ! ! A40 A(15,17,18) 114.2579 estimate D2E/DX2 ! ! A41 A(15,17,20) 104.9541 estimate D2E/DX2 ! ! A42 A(18,17,20) 103.8964 estimate D2E/DX2 ! ! A43 A(15,19,21) 108.8651 estimate D2E/DX2 ! ! A44 A(17,20,21) 108.8727 estimate D2E/DX2 ! ! A45 A(19,21,20) 106.2769 estimate D2E/DX2 ! ! A46 A(19,21,22) 109.7297 estimate D2E/DX2 ! ! A47 A(19,21,23) 107.2961 estimate D2E/DX2 ! ! A48 A(20,21,22) 109.7494 estimate D2E/DX2 ! ! A49 A(20,21,23) 107.2948 estimate D2E/DX2 ! ! A50 A(22,21,23) 116.0263 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -0.0005 estimate D2E/DX2 ! ! D2 D(2,1,3,13) 179.9952 estimate D2E/DX2 ! ! D3 D(5,1,3,4) -179.9908 estimate D2E/DX2 ! ! D4 D(5,1,3,13) 0.0049 estimate D2E/DX2 ! ! D5 D(2,1,5,6) -0.7145 estimate D2E/DX2 ! ! D6 D(2,1,5,10) 122.3426 estimate D2E/DX2 ! ! D7 D(2,1,5,17) -123.3092 estimate D2E/DX2 ! ! D8 D(3,1,5,6) 179.2765 estimate D2E/DX2 ! ! D9 D(3,1,5,10) -57.6664 estimate D2E/DX2 ! ! D10 D(3,1,5,17) 56.6818 estimate D2E/DX2 ! ! D11 D(1,3,13,7) 57.6575 estimate D2E/DX2 ! ! D12 D(1,3,13,14) -179.2861 estimate D2E/DX2 ! ! D13 D(1,3,13,15) -56.6891 estimate D2E/DX2 ! ! D14 D(4,3,13,7) -122.3465 estimate D2E/DX2 ! ! D15 D(4,3,13,14) 0.71 estimate D2E/DX2 ! ! D16 D(4,3,13,15) 123.3069 estimate D2E/DX2 ! ! D17 D(1,5,10,7) 54.7496 estimate D2E/DX2 ! ! D18 D(1,5,10,11) -66.3508 estimate D2E/DX2 ! ! D19 D(1,5,10,12) 177.276 estimate D2E/DX2 ! ! D20 D(6,5,10,7) 178.1223 estimate D2E/DX2 ! ! D21 D(6,5,10,11) 57.022 estimate D2E/DX2 ! ! D22 D(6,5,10,12) -59.3512 estimate D2E/DX2 ! ! D23 D(17,5,10,7) -61.5428 estimate D2E/DX2 ! ! D24 D(17,5,10,11) 177.3569 estimate D2E/DX2 ! ! D25 D(17,5,10,12) 60.9837 estimate D2E/DX2 ! ! D26 D(1,5,17,15) -53.7681 estimate D2E/DX2 ! ! D27 D(1,5,17,18) 178.2402 estimate D2E/DX2 ! ! D28 D(1,5,17,20) 62.1493 estimate D2E/DX2 ! ! D29 D(6,5,17,15) -177.4395 estimate D2E/DX2 ! ! D30 D(6,5,17,18) 54.5689 estimate D2E/DX2 ! ! D31 D(6,5,17,20) -61.522 estimate D2E/DX2 ! ! D32 D(10,5,17,15) 61.3919 estimate D2E/DX2 ! ! D33 D(10,5,17,18) -66.5998 estimate D2E/DX2 ! ! D34 D(10,5,17,20) 177.3093 estimate D2E/DX2 ! ! D35 D(8,7,10,5) 122.2472 estimate D2E/DX2 ! ! D36 D(8,7,10,11) -117.2761 estimate D2E/DX2 ! ! D37 D(8,7,10,12) 0.0069 estimate D2E/DX2 ! ! D38 D(9,7,10,5) -120.4764 estimate D2E/DX2 ! ! D39 D(9,7,10,11) 0.0003 estimate D2E/DX2 ! ! D40 D(9,7,10,12) 117.2833 estimate D2E/DX2 ! ! D41 D(13,7,10,5) 0.0035 estimate D2E/DX2 ! ! D42 D(13,7,10,11) 120.4802 estimate D2E/DX2 ! ! D43 D(13,7,10,12) -122.2368 estimate D2E/DX2 ! ! D44 D(8,7,13,3) -177.2791 estimate D2E/DX2 ! ! D45 D(8,7,13,14) 59.3486 estimate D2E/DX2 ! ! D46 D(8,7,13,15) -60.9852 estimate D2E/DX2 ! ! D47 D(9,7,13,3) 66.3431 estimate D2E/DX2 ! ! D48 D(9,7,13,14) -57.0292 estimate D2E/DX2 ! ! D49 D(9,7,13,15) -177.3629 estimate D2E/DX2 ! ! D50 D(10,7,13,3) -54.7535 estimate D2E/DX2 ! ! D51 D(10,7,13,14) -178.1258 estimate D2E/DX2 ! ! D52 D(10,7,13,15) 61.5405 estimate D2E/DX2 ! ! D53 D(3,13,15,16) -178.2478 estimate D2E/DX2 ! ! D54 D(3,13,15,17) 53.762 estimate D2E/DX2 ! ! D55 D(3,13,15,19) -62.1626 estimate D2E/DX2 ! ! D56 D(7,13,15,16) 66.5933 estimate D2E/DX2 ! ! D57 D(7,13,15,17) -61.397 estimate D2E/DX2 ! ! D58 D(7,13,15,19) -177.3215 estimate D2E/DX2 ! ! D59 D(14,13,15,16) -54.5742 estimate D2E/DX2 ! ! D60 D(14,13,15,17) 177.4355 estimate D2E/DX2 ! ! D61 D(14,13,15,19) 61.511 estimate D2E/DX2 ! ! D62 D(13,15,17,5) 0.006 estimate D2E/DX2 ! ! D63 D(13,15,17,18) 126.7581 estimate D2E/DX2 ! ! D64 D(13,15,17,20) -120.0994 estimate D2E/DX2 ! ! D65 D(16,15,17,5) -126.7468 estimate D2E/DX2 ! ! D66 D(16,15,17,18) 0.0053 estimate D2E/DX2 ! ! D67 D(16,15,17,20) 113.1478 estimate D2E/DX2 ! ! D68 D(19,15,17,5) 120.1125 estimate D2E/DX2 ! ! D69 D(19,15,17,18) -113.1354 estimate D2E/DX2 ! ! D70 D(19,15,17,20) 0.0071 estimate D2E/DX2 ! ! D71 D(13,15,19,21) 103.8882 estimate D2E/DX2 ! ! D72 D(16,15,19,21) -135.1549 estimate D2E/DX2 ! ! D73 D(17,15,19,21) -14.8807 estimate D2E/DX2 ! ! D74 D(5,17,20,21) -103.8967 estimate D2E/DX2 ! ! D75 D(15,17,20,21) 14.8702 estimate D2E/DX2 ! ! D76 D(18,17,20,21) 135.145 estimate D2E/DX2 ! ! D77 D(15,19,21,20) 24.4232 estimate D2E/DX2 ! ! D78 D(15,19,21,22) -94.1764 estimate D2E/DX2 ! ! D79 D(15,19,21,23) 138.9608 estimate D2E/DX2 ! ! D80 D(17,20,21,19) -24.4201 estimate D2E/DX2 ! ! D81 D(17,20,21,22) 94.1666 estimate D2E/DX2 ! ! D82 D(17,20,21,23) -138.9585 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 -0.601110 -0.670781 1.469729 2 1 0 -0.523504 -1.309748 2.334694 3 6 0 -0.600886 0.670618 1.469821 4 1 0 -0.523075 1.309448 2.334866 5 6 0 -0.724139 -1.302379 0.098831 6 1 0 -0.707241 -2.408443 0.144364 7 6 0 -2.040100 0.773454 -0.536601 8 1 0 -2.156177 1.165708 -1.560671 9 1 0 -2.901585 1.156004 0.039004 10 6 0 -2.040294 -0.773106 -0.536772 11 1 0 -2.901839 -1.155712 0.038718 12 1 0 -2.156342 -1.165194 -1.560909 13 6 0 -0.723822 1.302411 0.099016 14 1 0 -0.706723 2.408468 0.144686 15 6 0 0.427885 0.779332 -0.802435 16 1 0 0.405106 1.233760 -1.810589 17 6 0 0.427764 -0.779381 -0.802483 18 1 0 0.405009 -1.233768 -1.810646 19 8 0 1.722891 1.152040 -0.283305 20 8 0 1.722690 -1.152141 -0.283199 21 6 0 2.325697 -0.000108 0.335347 22 1 0 2.107127 0.000174 1.412419 23 1 0 3.388625 -0.000235 0.059366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078177 0.000000 3 C 1.341399 2.162370 0.000000 4 H 2.162373 2.619196 1.078175 0.000000 5 C 1.514402 2.244859 2.405727 3.444114 0.000000 6 H 2.187996 2.457323 3.353918 4.319135 1.107130 7 C 2.860396 3.857995 2.471364 3.291501 2.538624 8 H 3.869658 4.895648 3.442082 4.226451 3.300929 9 H 3.267461 4.123760 2.752463 3.309356 3.284585 10 C 2.471390 3.291497 2.860533 3.858146 1.554473 11 H 2.752509 3.309337 3.267709 4.124055 2.183461 12 H 3.442086 4.226438 3.869751 4.895761 2.196534 13 C 2.405701 3.444090 1.514392 2.244855 2.604790 14 H 3.353903 4.319124 2.187992 2.457328 3.711171 15 C 2.885201 3.887284 2.496665 3.320844 2.544201 16 H 3.924313 4.951275 3.477102 4.248770 3.369433 17 C 2.496662 3.320855 2.885131 3.887192 1.553311 18 H 3.477081 4.248735 3.924280 4.951218 2.219411 19 O 3.434645 4.237996 2.950450 3.453109 3.486855 20 O 2.950341 3.453055 3.434317 4.237587 2.481026 21 C 3.209801 3.718937 3.209641 3.718671 3.324658 22 H 2.790701 3.080050 2.790363 3.079459 3.382044 23 H 4.284477 4.711337 4.284347 4.711111 4.314159 6 7 8 9 10 6 H 0.000000 7 C 3.516347 0.000000 8 H 4.216766 1.102749 0.000000 9 H 4.187067 1.104456 1.764848 0.000000 10 C 2.217048 1.546560 2.195632 2.189704 0.000000 11 H 2.529181 2.189810 2.915999 2.311716 1.104462 12 H 2.559984 2.195695 2.330902 2.916002 1.102750 13 C 3.711168 1.554475 2.196563 2.183504 2.538719 14 H 4.816911 2.217051 2.560002 2.529279 3.516420 15 C 3.513808 2.482268 2.720585 3.454746 2.927891 16 H 4.280748 2.795346 2.574347 3.789623 3.410294 17 C 2.199681 2.927856 3.321893 3.941875 2.482328 18 H 2.537524 3.410380 3.518472 4.479484 2.795438 19 O 4.331914 3.790460 4.083996 4.635696 4.234619 20 O 2.768695 4.234468 4.695739 5.178346 3.790517 21 C 3.877533 4.518725 5.004119 5.361799 4.518849 22 H 3.915363 4.647164 5.326678 5.320659 4.647409 23 H 4.752137 5.515870 5.893112 6.395627 5.515965 11 12 13 14 15 11 H 0.000000 12 H 1.764841 0.000000 13 C 3.284777 3.300991 0.000000 14 H 4.187260 4.216813 1.107132 0.000000 15 C 3.941953 3.321851 1.553272 2.199649 0.000000 16 H 4.479442 3.518286 2.219410 2.537558 1.106073 17 C 3.454779 2.720600 2.544152 3.513769 1.558713 18 H 3.789655 2.574411 3.369462 4.280789 2.251574 19 O 5.178566 4.695774 2.480965 2.768540 1.444108 20 O 4.635721 4.084067 3.486594 4.331636 2.382586 21 C 5.361953 5.004187 3.324451 3.877262 2.346010 22 H 5.320984 5.326906 3.381586 3.914688 2.886610 23 H 6.395740 5.893138 4.314010 4.751947 3.180630 16 17 18 19 20 16 H 0.000000 17 C 2.251561 0.000000 18 H 2.467528 1.106064 0.000000 19 O 2.018869 2.382706 3.124366 0.000000 20 O 3.124335 1.444105 2.018921 2.304181 0.000000 21 C 3.133072 2.346076 3.133089 1.439983 1.439929 22 H 3.847907 2.886825 3.848112 2.085644 2.085843 23 H 3.731067 3.180652 3.731020 2.054223 2.054161 21 22 23 21 C 0.000000 22 H 1.099025 0.000000 23 H 1.098172 1.863596 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 -0.601110 -0.670781 1.469729 2 1 0 -0.523504 -1.309748 2.334694 3 6 0 -0.600886 0.670618 1.469821 4 1 0 -0.523075 1.309448 2.334866 5 6 0 -0.724139 -1.302379 0.098831 6 1 0 -0.707242 -2.408443 0.144364 7 6 0 -2.040100 0.773454 -0.536601 8 1 0 -2.156177 1.165708 -1.560671 9 1 0 -2.901585 1.156005 0.039004 10 6 0 -2.040294 -0.773106 -0.536772 11 1 0 -2.901839 -1.155711 0.038718 12 1 0 -2.156342 -1.165194 -1.560909 13 6 0 -0.723822 1.302411 0.099016 14 1 0 -0.706722 2.408468 0.144686 15 6 0 0.427885 0.779332 -0.802435 16 1 0 0.405106 1.233760 -1.810589 17 6 0 0.427764 -0.779381 -0.802483 18 1 0 0.405009 -1.233768 -1.810646 19 8 0 1.722891 1.152039 -0.283305 20 8 0 1.722690 -1.152142 -0.283199 21 6 0 2.325697 -0.000109 0.335347 22 1 0 2.107127 0.000173 1.412419 23 1 0 3.388625 -0.000236 0.059366 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0268940 1.1689177 1.0615052 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 673.3867501852 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) = -500.580887718 A.U. after 12 cycles NFock= 12 Conv=0.57D-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 -10.23984 -10.23966 Alpha occ. eigenvalues -- -10.19464 -10.19461 -10.18921 -10.18901 -10.18419 Alpha occ. eigenvalues -- -10.18335 -1.06221 -0.97498 -0.86205 -0.74932 Alpha occ. eigenvalues -- -0.74901 -0.74084 -0.63566 -0.60869 -0.59304 Alpha occ. eigenvalues -- -0.59199 -0.52571 -0.49653 -0.49608 -0.47689 Alpha occ. eigenvalues -- -0.46109 -0.43032 -0.42452 -0.41246 -0.39980 Alpha occ. eigenvalues -- -0.38817 -0.38002 -0.37523 -0.34914 -0.34170 Alpha occ. eigenvalues -- -0.31702 -0.30649 -0.30442 -0.26333 -0.25404 Alpha occ. eigenvalues -- -0.23231 Alpha virt. eigenvalues -- 0.01464 0.07641 0.09035 0.11845 0.12090 Alpha virt. eigenvalues -- 0.13805 0.13863 0.14088 0.15924 0.16033 Alpha virt. eigenvalues -- 0.16433 0.18110 0.18348 0.19328 0.20298 Alpha virt. eigenvalues -- 0.20974 0.22029 0.22512 0.23266 0.23914 Alpha virt. eigenvalues -- 0.25363 0.28704 0.30579 0.34318 0.40798 Alpha virt. eigenvalues -- 0.41237 0.48275 0.50693 0.52660 0.53343 Alpha virt. eigenvalues -- 0.53517 0.56051 0.56512 0.58065 0.59861 Alpha virt. eigenvalues -- 0.60459 0.61548 0.63634 0.64230 0.65560 Alpha virt. eigenvalues -- 0.68559 0.68664 0.70674 0.73102 0.74872 Alpha virt. eigenvalues -- 0.79249 0.80416 0.81913 0.82140 0.84075 Alpha virt. eigenvalues -- 0.84227 0.85030 0.85277 0.85971 0.86769 Alpha virt. eigenvalues -- 0.88538 0.89103 0.90076 0.91517 0.93341 Alpha virt. eigenvalues -- 0.94734 0.95283 0.97225 0.98333 1.01664 Alpha virt. eigenvalues -- 1.06265 1.10884 1.11574 1.14434 1.17299 Alpha virt. eigenvalues -- 1.19064 1.21363 1.26269 1.28299 1.30348 Alpha virt. eigenvalues -- 1.39417 1.39419 1.47805 1.48993 1.50921 Alpha virt. eigenvalues -- 1.58528 1.62196 1.64345 1.68471 1.70448 Alpha virt. eigenvalues -- 1.70814 1.71068 1.74897 1.75290 1.76025 Alpha virt. eigenvalues -- 1.80417 1.82717 1.83030 1.86333 1.86744 Alpha virt. eigenvalues -- 1.92174 1.95435 1.96245 1.96578 1.98461 Alpha virt. eigenvalues -- 2.02640 2.03325 2.05957 2.06115 2.10107 Alpha virt. eigenvalues -- 2.10345 2.13527 2.20948 2.21994 2.22743 Alpha virt. eigenvalues -- 2.24039 2.27068 2.29006 2.30056 2.36054 Alpha virt. eigenvalues -- 2.39369 2.40473 2.43587 2.43877 2.46791 Alpha virt. eigenvalues -- 2.47785 2.54220 2.59412 2.61432 2.65743 Alpha virt. eigenvalues -- 2.66295 2.69370 2.69574 2.70082 2.74808 Alpha virt. eigenvalues -- 2.77579 2.84213 2.86882 2.89204 2.92710 Alpha virt. eigenvalues -- 2.97414 3.13476 4.00060 4.17350 4.18044 Alpha virt. eigenvalues -- 4.26863 4.30016 4.42949 4.43189 4.56431 Alpha virt. eigenvalues -- 4.56628 4.71899 4.98230 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.947616 0.369102 0.660051 -0.046763 0.358589 -0.036208 2 H 0.369102 0.589120 -0.046761 -0.006059 -0.044143 -0.005896 3 C 0.660051 -0.046761 4.947615 0.369105 -0.042516 0.005948 4 H -0.046763 -0.006059 0.369105 0.589120 0.005173 -0.000128 5 C 0.358589 -0.044143 -0.042516 0.005173 5.078314 0.369024 6 H -0.036208 -0.005896 0.005948 -0.000128 0.369024 0.604997 7 C -0.031493 -0.000074 -0.031781 0.003128 -0.043304 0.005143 8 H 0.000990 0.000019 0.005333 -0.000189 0.001163 -0.000145 9 H 0.002186 -0.000019 -0.004830 0.000596 0.001584 -0.000131 10 C -0.031782 0.003128 -0.031486 -0.000074 0.324306 -0.035480 11 H -0.004830 0.000596 0.002185 -0.000019 -0.025619 -0.002446 12 H 0.005333 -0.000189 0.000990 0.000019 -0.035462 -0.001911 13 C -0.042515 0.005173 0.358592 -0.044144 0.006080 0.000119 14 H 0.005949 -0.000128 -0.036210 -0.005896 0.000119 0.000002 15 C -0.027342 0.000099 -0.026556 0.002319 -0.047077 0.005010 16 H 0.000678 0.000017 0.005470 -0.000168 0.002812 -0.000145 17 C -0.026557 0.002318 -0.027341 0.000099 0.340599 -0.035646 18 H 0.005470 -0.000168 0.000678 0.000017 -0.057029 -0.003872 19 O -0.001081 -0.000030 0.005844 0.000197 0.000029 -0.000059 20 O 0.005845 0.000197 -0.001082 -0.000030 -0.050801 0.000563 21 C -0.000443 -0.000156 -0.000442 -0.000157 -0.000436 -0.000357 22 H 0.001987 0.000417 0.001993 0.000418 0.002877 0.000105 23 H 0.000435 -0.000003 0.000435 -0.000003 -0.000393 -0.000002 7 8 9 10 11 12 1 C -0.031493 0.000990 0.002186 -0.031782 -0.004830 0.005333 2 H -0.000074 0.000019 -0.000019 0.003128 0.000596 -0.000189 3 C -0.031781 0.005333 -0.004830 -0.031486 0.002185 0.000990 4 H 0.003128 -0.000189 0.000596 -0.000074 -0.000019 0.000019 5 C -0.043304 0.001163 0.001584 0.324306 -0.025619 -0.035462 6 H 0.005143 -0.000145 -0.000131 -0.035480 -0.002446 -0.001911 7 C 5.119599 0.360634 0.365773 0.350663 -0.031499 -0.033260 8 H 0.360634 0.608065 -0.037339 -0.033263 0.004490 -0.008946 9 H 0.365773 -0.037339 0.590336 -0.031505 -0.010914 0.004491 10 C 0.350663 -0.033263 -0.031505 5.119575 0.365780 0.360638 11 H -0.031499 0.004490 -0.010914 0.365780 0.590332 -0.037344 12 H -0.033260 -0.008946 0.004491 0.360638 -0.037344 0.608065 13 C 0.324300 -0.035461 -0.025616 -0.043299 0.001584 0.001162 14 H -0.035477 -0.001911 -0.002446 0.005141 -0.000131 -0.000145 15 C -0.036225 -0.004648 0.003856 -0.015257 0.000212 0.001407 16 H 0.000325 0.005101 -0.000217 0.000281 0.000020 -0.000351 17 C -0.015263 0.001407 0.000212 -0.036225 0.003856 -0.004649 18 H 0.000281 -0.000351 0.000020 0.000326 -0.000217 0.005101 19 O 0.002984 0.000057 -0.000063 0.000216 0.000001 0.000001 20 O 0.000216 0.000001 0.000001 0.002983 -0.000063 0.000057 21 C -0.000067 -0.000004 0.000002 -0.000067 0.000002 -0.000004 22 H -0.000109 -0.000003 0.000002 -0.000109 0.000002 -0.000003 23 H 0.000013 0.000000 0.000000 0.000013 0.000000 0.000000 13 14 15 16 17 18 1 C -0.042515 0.005949 -0.027342 0.000678 -0.026557 0.005470 2 H 0.005173 -0.000128 0.000099 0.000017 0.002318 -0.000168 3 C 0.358592 -0.036210 -0.026556 0.005470 -0.027341 0.000678 4 H -0.044144 -0.005896 0.002319 -0.000168 0.000099 0.000017 5 C 0.006080 0.000119 -0.047077 0.002812 0.340599 -0.057029 6 H 0.000119 0.000002 0.005010 -0.000145 -0.035646 -0.003872 7 C 0.324300 -0.035477 -0.036225 0.000325 -0.015263 0.000281 8 H -0.035461 -0.001911 -0.004648 0.005101 0.001407 -0.000351 9 H -0.025616 -0.002446 0.003856 -0.000217 0.000212 0.000020 10 C -0.043299 0.005141 -0.015257 0.000281 -0.036225 0.000326 11 H 0.001584 -0.000131 0.000212 0.000020 0.003856 -0.000217 12 H 0.001162 -0.000145 0.001407 -0.000351 -0.004649 0.005101 13 C 5.078305 0.369028 0.340585 -0.057026 -0.047074 0.002813 14 H 0.369028 0.604989 -0.035649 -0.003873 0.005011 -0.000145 15 C 0.340585 -0.035649 4.900711 0.365952 0.324447 -0.032256 16 H -0.057026 -0.003873 0.365952 0.615768 -0.032258 -0.004910 17 C -0.047074 0.005011 0.324447 -0.032258 4.900687 0.365951 18 H 0.002813 -0.000145 -0.032256 -0.004910 0.365951 0.615761 19 O -0.050810 0.000563 0.239135 -0.042982 -0.036109 0.002221 20 O 0.000025 -0.000059 -0.036114 0.002223 0.239128 -0.042978 21 C -0.000438 -0.000358 -0.054739 0.006337 -0.054752 0.006334 22 H 0.002877 0.000106 0.000773 -0.000474 0.000776 -0.000474 23 H -0.000392 -0.000002 0.003501 0.000139 0.003501 0.000139 19 20 21 22 23 1 C -0.001081 0.005845 -0.000443 0.001987 0.000435 2 H -0.000030 0.000197 -0.000156 0.000417 -0.000003 3 C 0.005844 -0.001082 -0.000442 0.001993 0.000435 4 H 0.000197 -0.000030 -0.000157 0.000418 -0.000003 5 C 0.000029 -0.050801 -0.000436 0.002877 -0.000393 6 H -0.000059 0.000563 -0.000357 0.000105 -0.000002 7 C 0.002984 0.000216 -0.000067 -0.000109 0.000013 8 H 0.000057 0.000001 -0.000004 -0.000003 0.000000 9 H -0.000063 0.000001 0.000002 0.000002 0.000000 10 C 0.000216 0.002983 -0.000067 -0.000109 0.000013 11 H 0.000001 -0.000063 0.000002 0.000002 0.000000 12 H 0.000001 0.000057 -0.000004 -0.000003 0.000000 13 C -0.050810 0.000025 -0.000438 0.002877 -0.000392 14 H 0.000563 -0.000059 -0.000358 0.000106 -0.000002 15 C 0.239135 -0.036114 -0.054739 0.000773 0.003501 16 H -0.042982 0.002223 0.006337 -0.000474 0.000139 17 C -0.036109 0.239128 -0.054752 0.000776 0.003501 18 H 0.002221 -0.042978 0.006334 -0.000474 0.000139 19 O 8.276413 -0.048546 0.254567 -0.049114 -0.033375 20 O -0.048546 8.276335 0.254616 -0.049093 -0.033385 21 C 0.254567 0.254616 4.664972 0.353335 0.363688 22 H -0.049114 -0.049093 0.353335 0.656791 -0.058039 23 H -0.033375 -0.033385 0.363688 -0.058039 0.608215 Mulliken charges: 1 1 C -0.115216 2 H 0.133439 3 C -0.115235 4 H 0.133440 5 C -0.143890 6 H 0.131517 7 C -0.274507 8 H 0.135000 9 H 0.144022 10 C -0.274504 11 H 0.144023 12 H 0.135002 13 C -0.143868 14 H 0.131522 15 C 0.127858 16 H 0.137283 17 C 0.127882 18 H 0.137288 19 O -0.520058 20 O -0.520040 21 C 0.208567 22 H 0.134960 23 H 0.145516 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018223 3 C 0.018205 5 C -0.012373 7 C 0.004515 10 C 0.004521 13 C -0.012347 15 C 0.265141 17 C 0.265170 19 O -0.520058 20 O -0.520040 21 C 0.489044 Electronic spatial extent (au): = 1341.6215 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7073 Y= -0.0002 Z= 0.1972 Tot= 1.7187 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.1525 YY= -66.7133 ZZ= -61.9965 XY= 0.0001 XZ= 2.0714 YZ= 0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1984 YY= -1.7592 ZZ= 2.9576 XY= 0.0001 XZ= 2.0714 YZ= 0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.7916 YYY= -0.0003 ZZZ= -1.9827 XYY= -6.9877 XXY= -0.0041 XXZ= 3.6034 XZZ= 5.4065 YZZ= -0.0001 YYZ= 1.8669 XYZ= 0.0014 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -888.8527 YYYY= -449.8784 ZZZZ= -349.8836 XXXY= -0.0055 XXXZ= 5.3571 YYYX= 0.0051 YYYZ= 0.0003 ZZZX= -2.1525 ZZZY= 0.0014 XXYY= -251.4327 XXZZ= -221.3410 YYZZ= -127.8384 XXYZ= 0.0018 YYXZ= -1.2577 ZZXY= 0.0017 N-N= 6.733867501852D+02 E-N=-2.511991805676D+03 KE= 4.958016400351D+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 0.000480089 0.003038335 -0.006804261 2 1 0.000521804 0.000146066 0.007341120 3 6 0.000470618 -0.003044522 -0.006806363 4 1 0.000520776 -0.000146600 0.007342416 5 6 -0.001106339 -0.001531629 -0.004338590 6 1 0.000211055 0.008749949 -0.001304275 7 6 -0.008743407 0.008352934 -0.000709022 8 1 0.001661770 -0.000838871 0.002907596 9 1 0.005086763 -0.001268535 -0.003087916 10 6 -0.008711583 -0.008360700 -0.000699586 11 1 0.005084950 0.001282738 -0.003089512 12 1 0.001660107 0.000845535 0.002905203 13 6 -0.001125448 0.001534360 -0.004343424 14 1 0.000207405 -0.008751401 -0.001306231 15 6 0.013466419 0.006332623 0.003707055 16 1 -0.006661445 -0.005522211 0.005101579 17 6 0.013463737 -0.006309194 0.003733514 18 1 -0.006651940 0.005521118 0.005096736 19 8 0.002052505 -0.012073300 0.005399787 20 8 0.002056004 0.012036193 0.005415855 21 6 -0.020156629 0.000030930 -0.023189715 22 1 0.007714911 -0.000024977 -0.001490818 23 1 -0.001502122 0.000001159 0.008218853 ------------------------------------------------------------------- Cartesian Forces: Max 0.023189715 RMS 0.006502359 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014013297 RMS 0.002962925 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 0.01318 0.01623 Eigenvalues --- 0.01902 0.01917 0.02697 0.03167 0.03626 Eigenvalues --- 0.03986 0.04480 0.04520 0.04908 0.04912 Eigenvalues --- 0.04916 0.05037 0.05515 0.06869 0.07308 Eigenvalues --- 0.07634 0.07751 0.07844 0.07857 0.08367 Eigenvalues --- 0.08525 0.08781 0.09458 0.10153 0.10227 Eigenvalues --- 0.11380 0.11858 0.12318 0.16000 0.16000 Eigenvalues --- 0.16726 0.18435 0.20527 0.23536 0.24175 Eigenvalues --- 0.25531 0.25751 0.27096 0.27427 0.28071 Eigenvalues --- 0.30084 0.32906 0.32906 0.33019 0.33020 Eigenvalues --- 0.33193 0.33194 0.33380 0.33380 0.33790 Eigenvalues --- 0.33885 0.35834 0.36039 0.36215 0.36216 Eigenvalues --- 0.39001 0.39088 0.50951 RFO step: Lambda=-7.60492037D-03 EMin= 3.63878790D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03179437 RMS(Int)= 0.00079356 Iteration 2 RMS(Cart)= 0.00076288 RMS(Int)= 0.00031447 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00031447 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03746 0.00584 0.00000 0.01579 0.01579 2.05325 R2 2.53488 -0.00477 0.00000 -0.01010 -0.01043 2.52444 R3 2.86181 -0.00010 0.00000 -0.00170 -0.00183 2.85997 R4 2.03746 0.00584 0.00000 0.01580 0.01580 2.05325 R5 2.86179 -0.00009 0.00000 -0.00167 -0.00181 2.85998 R6 2.09217 -0.00879 0.00000 -0.02611 -0.02611 2.06606 R7 2.93753 0.00091 0.00000 0.00466 0.00465 2.94218 R8 2.93533 -0.00286 0.00000 -0.01032 -0.01020 2.92513 R9 2.08389 -0.00317 0.00000 -0.00929 -0.00929 2.07460 R10 2.08712 -0.00602 0.00000 -0.01772 -0.01772 2.06940 R11 2.92257 0.00290 0.00000 0.01420 0.01418 2.93675 R12 2.93753 0.00090 0.00000 0.00464 0.00463 2.94216 R13 2.08713 -0.00602 0.00000 -0.01773 -0.01773 2.06940 R14 2.08389 -0.00317 0.00000 -0.00929 -0.00929 2.07460 R15 2.09218 -0.00879 0.00000 -0.02612 -0.02612 2.06606 R16 2.93526 -0.00285 0.00000 -0.01025 -0.01013 2.92513 R17 2.09018 -0.00678 0.00000 -0.02008 -0.02008 2.07010 R18 2.94554 -0.00411 0.00000 -0.01637 -0.01620 2.92934 R19 2.72897 -0.00610 0.00000 -0.01553 -0.01557 2.71340 R20 2.09016 -0.00678 0.00000 -0.02006 -0.02006 2.07010 R21 2.72896 -0.00610 0.00000 -0.01552 -0.01557 2.71340 R22 2.72117 -0.01401 0.00000 -0.03412 -0.03398 2.68720 R23 2.72107 -0.01401 0.00000 -0.03413 -0.03399 2.68709 R24 2.07686 -0.00300 0.00000 -0.00867 -0.00867 2.06819 R25 2.07524 -0.00352 0.00000 -0.01016 -0.01016 2.06509 A1 2.20504 -0.00451 0.00000 -0.02425 -0.02427 2.18077 A2 2.07706 0.00461 0.00000 0.03019 0.03017 2.10723 A3 2.00109 -0.00010 0.00000 -0.00594 -0.00591 1.99518 A4 2.20505 -0.00452 0.00000 -0.02426 -0.02428 2.18077 A5 2.00107 -0.00009 0.00000 -0.00592 -0.00588 1.99518 A6 2.07707 0.00461 0.00000 0.03018 0.03016 2.10723 A7 1.95864 0.00058 0.00000 0.00286 0.00277 1.96140 A8 1.87226 0.00145 0.00000 0.01386 0.01387 1.88613 A9 1.90138 -0.00120 0.00000 0.00084 0.00091 1.90229 A10 1.94969 -0.00169 0.00000 -0.01084 -0.01082 1.93888 A11 1.92722 -0.00052 0.00000 -0.01250 -0.01258 1.91464 A12 1.85041 0.00146 0.00000 0.00685 0.00674 1.85715 A13 1.85321 -0.00006 0.00000 0.00518 0.00514 1.85834 A14 1.93434 0.00068 0.00000 0.00216 0.00204 1.93638 A15 1.92603 -0.00036 0.00000 -0.01053 -0.01058 1.91546 A16 1.92445 0.00122 0.00000 0.01313 0.01307 1.93752 A17 1.90659 0.00021 0.00000 0.00161 0.00166 1.90825 A18 1.91817 -0.00161 0.00000 -0.01086 -0.01088 1.90730 A19 1.91807 -0.00159 0.00000 -0.01075 -0.01077 1.90730 A20 1.90653 0.00021 0.00000 0.00166 0.00171 1.90824 A21 1.92600 -0.00036 0.00000 -0.01051 -0.01056 1.91544 A22 1.92459 0.00120 0.00000 0.01300 0.01295 1.93754 A23 1.93443 0.00067 0.00000 0.00208 0.00196 1.93639 A24 1.85319 -0.00005 0.00000 0.00519 0.00515 1.85834 A25 1.87224 0.00146 0.00000 0.01386 0.01387 1.88612 A26 1.95864 0.00058 0.00000 0.00286 0.00277 1.96141 A27 1.90143 -0.00121 0.00000 0.00082 0.00089 1.90232 A28 1.94969 -0.00170 0.00000 -0.01087 -0.01084 1.93885 A29 1.85038 0.00147 0.00000 0.00688 0.00677 1.85715 A30 1.92722 -0.00051 0.00000 -0.01249 -0.01256 1.91465 A31 1.95557 -0.00292 0.00000 -0.03968 -0.04113 1.91444 A32 1.91423 0.00013 0.00000 -0.00344 -0.00355 1.91068 A33 1.94913 0.00291 0.00000 0.03653 0.03642 1.98556 A34 1.99415 -0.00024 0.00000 -0.02968 -0.03099 1.96316 A35 1.81325 0.00196 0.00000 0.04154 0.04232 1.85558 A36 1.83192 -0.00147 0.00000 0.00236 0.00211 1.83404 A37 1.91425 0.00013 0.00000 -0.00345 -0.00356 1.91068 A38 1.95553 -0.00291 0.00000 -0.03964 -0.04108 1.91445 A39 1.94917 0.00290 0.00000 0.03647 0.03637 1.98554 A40 1.99418 -0.00024 0.00000 -0.02970 -0.03101 1.96316 A41 1.83179 -0.00145 0.00000 0.00250 0.00226 1.83405 A42 1.81333 0.00195 0.00000 0.04144 0.04222 1.85556 A43 1.90005 -0.00073 0.00000 -0.01062 -0.01039 1.88967 A44 1.90019 -0.00075 0.00000 -0.01073 -0.01049 1.88969 A45 1.85488 0.00458 0.00000 0.02636 0.02604 1.88092 A46 1.91515 0.00089 0.00000 0.00925 0.00897 1.92411 A47 1.87267 0.00102 0.00000 0.01710 0.01643 1.88909 A48 1.91549 0.00085 0.00000 0.00891 0.00863 1.92412 A49 1.87265 0.00102 0.00000 0.01709 0.01642 1.88907 A50 2.02504 -0.00735 0.00000 -0.07056 -0.07055 1.95449 D1 -0.00001 0.00000 0.00000 0.00003 0.00002 0.00002 D2 3.14151 -0.00006 0.00000 0.00237 0.00229 -3.13939 D3 -3.14143 0.00007 0.00000 -0.00242 -0.00234 3.13941 D4 0.00009 0.00000 0.00000 -0.00008 -0.00008 0.00001 D5 -0.01247 -0.00022 0.00000 -0.00746 -0.00754 -0.02001 D6 2.13528 -0.00098 0.00000 -0.00967 -0.00972 2.12556 D7 -2.15215 0.00089 0.00000 0.00591 0.00594 -2.14621 D8 3.12897 -0.00028 0.00000 -0.00521 -0.00529 3.12368 D9 -1.00647 -0.00103 0.00000 -0.00742 -0.00747 -1.01394 D10 0.98928 0.00083 0.00000 0.00817 0.00820 0.99748 D11 1.00631 0.00104 0.00000 0.00759 0.00764 1.01395 D12 -3.12913 0.00029 0.00000 0.00535 0.00542 -3.12371 D13 -0.98941 -0.00083 0.00000 -0.00803 -0.00806 -0.99747 D14 -2.13535 0.00098 0.00000 0.00975 0.00979 -2.12556 D15 0.01239 0.00023 0.00000 0.00751 0.00758 0.01997 D16 2.15211 -0.00089 0.00000 -0.00587 -0.00590 2.14621 D17 0.95556 0.00017 0.00000 0.00503 0.00508 0.96064 D18 -1.15804 -0.00045 0.00000 -0.00533 -0.00520 -1.16324 D19 3.09405 -0.00030 0.00000 -0.00657 -0.00639 3.08766 D20 3.10882 0.00081 0.00000 0.01118 0.01105 3.11987 D21 0.99522 0.00019 0.00000 0.00081 0.00076 0.99599 D22 -1.03587 0.00034 0.00000 -0.00042 -0.00042 -1.03629 D23 -1.07412 0.00014 0.00000 -0.00585 -0.00607 -1.08019 D24 3.09546 -0.00047 0.00000 -0.01621 -0.01636 3.07910 D25 1.06437 -0.00032 0.00000 -0.01745 -0.01754 1.04682 D26 -0.93843 -0.00087 0.00000 -0.00929 -0.00925 -0.94768 D27 3.11088 0.00160 0.00000 0.06334 0.06269 -3.10962 D28 1.08471 -0.00085 0.00000 0.01320 0.01333 1.09804 D29 -3.09690 -0.00044 0.00000 -0.00520 -0.00508 -3.10198 D30 0.95241 0.00202 0.00000 0.06743 0.06686 1.01927 D31 -1.07376 -0.00042 0.00000 0.01730 0.01750 -1.05626 D32 1.07149 0.00100 0.00000 0.01072 0.01086 1.08235 D33 -1.16239 0.00346 0.00000 0.08335 0.08280 -1.07958 D34 3.09463 0.00101 0.00000 0.03321 0.03345 3.12808 D35 2.13362 -0.00110 0.00000 -0.01922 -0.01921 2.11441 D36 -2.04685 -0.00109 0.00000 -0.01577 -0.01582 -2.06268 D37 0.00012 0.00000 0.00000 -0.00006 -0.00006 0.00006 D38 -2.10271 0.00000 0.00000 -0.00340 -0.00334 -2.10605 D39 0.00001 0.00000 0.00000 0.00005 0.00005 0.00005 D40 2.04698 0.00109 0.00000 0.01576 0.01581 2.06279 D41 0.00006 0.00000 0.00000 -0.00001 -0.00001 0.00005 D42 2.10278 0.00000 0.00000 0.00344 0.00338 2.10615 D43 -2.13343 0.00109 0.00000 0.01916 0.01914 -2.11429 D44 -3.09410 0.00030 0.00000 0.00655 0.00637 -3.08773 D45 1.03583 -0.00034 0.00000 0.00042 0.00042 1.03625 D46 -1.06439 0.00032 0.00000 0.01743 0.01752 -1.04687 D47 1.15791 0.00045 0.00000 0.00537 0.00525 1.16315 D48 -0.99535 -0.00018 0.00000 -0.00075 -0.00070 -0.99605 D49 -3.09557 0.00047 0.00000 0.01625 0.01640 -3.07917 D50 -0.95563 -0.00017 0.00000 -0.00504 -0.00509 -0.96072 D51 -3.10888 -0.00081 0.00000 -0.01117 -0.01104 -3.11993 D52 1.07408 -0.00015 0.00000 0.00584 0.00606 1.08014 D53 -3.11101 -0.00160 0.00000 -0.06333 -0.06268 3.10950 D54 0.93832 0.00086 0.00000 0.00930 0.00925 0.94758 D55 -1.08494 0.00086 0.00000 -0.01306 -0.01319 -1.09813 D56 1.16227 -0.00346 0.00000 -0.08335 -0.08280 1.07947 D57 -1.07158 -0.00100 0.00000 -0.01072 -0.01087 -1.08245 D58 -3.09484 -0.00100 0.00000 -0.03308 -0.03332 -3.12816 D59 -0.95250 -0.00202 0.00000 -0.06743 -0.06685 -1.01935 D60 3.09683 0.00044 0.00000 0.00519 0.00508 3.10191 D61 1.07357 0.00044 0.00000 -0.01716 -0.01737 1.05620 D62 0.00010 0.00000 0.00000 -0.00004 -0.00004 0.00007 D63 2.21235 -0.00401 0.00000 -0.07957 -0.07922 2.13312 D64 -2.09613 -0.00267 0.00000 -0.04274 -0.04261 -2.13874 D65 -2.21215 0.00401 0.00000 0.07952 0.07918 -2.13297 D66 0.00009 0.00000 0.00000 -0.00001 -0.00001 0.00009 D67 1.97480 0.00134 0.00000 0.03682 0.03660 2.01140 D68 2.09636 0.00267 0.00000 0.04266 0.04253 2.13889 D69 -1.97459 -0.00134 0.00000 -0.03688 -0.03666 -2.01124 D70 0.00012 0.00000 0.00000 -0.00005 -0.00005 0.00007 D71 1.81319 0.00153 0.00000 0.03096 0.03107 1.84426 D72 -2.35890 0.00076 0.00000 0.02807 0.02884 -2.33006 D73 -0.25972 0.00074 0.00000 0.01456 0.01429 -0.24543 D74 -1.81334 -0.00153 0.00000 -0.03093 -0.03104 -1.84438 D75 0.25953 -0.00073 0.00000 -0.01449 -0.01422 0.24532 D76 2.35873 -0.00076 0.00000 -0.02801 -0.02877 2.32996 D77 0.42627 0.00031 0.00000 -0.01714 -0.01698 0.40929 D78 -1.64369 -0.00376 0.00000 -0.04756 -0.04773 -1.69142 D79 2.42532 0.00414 0.00000 0.02288 0.02328 2.44861 D80 -0.42621 -0.00031 0.00000 0.01714 0.01697 -0.40924 D81 1.64352 0.00379 0.00000 0.04779 0.04795 1.69147 D82 -2.42528 -0.00414 0.00000 -0.02289 -0.02329 -2.44858 Item Value Threshold Converged? Maximum Force 0.014013 0.000450 NO RMS Force 0.002963 0.000300 NO Maximum Displacement 0.176454 0.001800 NO RMS Displacement 0.031836 0.001200 NO Predicted change in Energy=-4.141559D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.622142 -0.667990 1.485274 2 1 0 -0.554806 -1.290466 2.373277 3 6 0 -0.622037 0.667888 1.485347 4 1 0 -0.554589 1.290251 2.373420 5 6 0 -0.729563 -1.291075 0.110245 6 1 0 -0.708727 -2.383617 0.145516 7 6 0 -2.041486 0.777212 -0.551610 8 1 0 -2.119627 1.169768 -1.573875 9 1 0 -2.903073 1.169872 -0.001443 10 6 0 -2.041585 -0.776851 -0.551739 11 1 0 -2.903244 -1.169509 -0.001686 12 1 0 -2.119709 -1.169239 -1.574070 13 6 0 -0.729371 1.291148 0.110387 14 1 0 -0.708393 2.383683 0.145780 15 6 0 0.435249 0.775074 -0.769022 16 1 0 0.349841 1.193972 -1.777605 17 6 0 0.435169 -0.775068 -0.769059 18 1 0 0.349805 -1.193912 -1.777666 19 8 0 1.734726 1.148626 -0.285769 20 8 0 1.734567 -1.148799 -0.285729 21 6 0 2.343212 -0.000156 0.290549 22 1 0 2.200503 -0.000132 1.375643 23 1 0 3.401239 -0.000260 0.017085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086535 0.000000 3 C 1.335878 2.151299 0.000000 4 H 2.151296 2.580717 1.086535 0.000000 5 C 1.513432 2.269770 2.395830 3.437414 0.000000 6 H 2.178491 2.486280 3.333818 4.299375 1.093310 7 C 2.872637 3.878204 2.485152 3.321125 2.537125 8 H 3.870169 4.907283 3.442891 4.247940 3.290028 9 H 3.284922 4.148122 2.768693 3.342131 3.285252 10 C 2.485174 3.321149 2.872648 3.878224 1.556936 11 H 2.768754 3.342191 3.284996 4.148219 2.179953 12 H 3.442897 4.247960 3.870154 4.907277 2.187297 13 C 2.395837 3.437422 1.513436 2.269772 2.582223 14 H 3.333825 4.299383 2.178497 2.486287 3.674990 15 C 2.877909 3.888535 2.492292 3.334685 2.529598 16 H 3.880468 4.921447 3.445020 4.249502 3.302204 17 C 2.492265 3.334660 2.877872 3.888487 1.547914 18 H 3.445003 4.249467 3.880468 4.921434 2.176852 19 O 3.462876 4.273365 2.987020 3.511738 3.490227 20 O 2.986922 3.511639 3.462751 4.273204 2.499795 21 C 3.265990 3.794887 3.265965 3.794832 3.337803 22 H 2.902650 3.201868 2.902588 3.201746 3.442826 23 H 4.334632 4.781899 4.334624 4.781873 4.328788 6 7 8 9 10 6 H 0.000000 7 C 3.500439 0.000000 8 H 4.192075 1.097831 0.000000 9 H 4.179000 1.095079 1.756795 0.000000 10 C 2.200993 1.554063 2.200041 2.198800 0.000000 11 H 2.512297 2.198809 2.925415 2.339381 1.095078 12 H 2.534277 2.200049 2.339007 2.925450 1.097831 13 C 3.674991 1.556925 2.187300 2.179953 2.537112 14 H 4.767300 2.200963 2.534242 2.512296 3.500415 15 C 3.481723 2.486260 2.707575 3.448106 2.930936 16 H 4.197393 2.719412 2.477976 3.706317 3.332538 17 C 2.175402 2.930985 3.310151 3.939021 2.486270 18 H 2.496901 3.332690 3.424414 4.395869 2.719482 19 O 4.316620 3.803735 4.063951 4.646555 4.247202 20 O 2.771359 4.247209 4.678662 5.192760 3.803738 21 C 3.875081 4.532010 4.976116 5.383097 4.532013 22 H 3.956998 4.723668 5.360209 5.414034 4.723706 23 H 4.752758 5.527308 5.863453 6.412013 5.527294 11 12 13 14 15 11 H 0.000000 12 H 1.756793 0.000000 13 C 3.285288 3.289976 0.000000 14 H 4.179029 4.192011 1.093309 0.000000 15 C 3.939003 3.310025 1.547912 2.175408 0.000000 16 H 4.395736 3.424160 2.176845 2.496935 1.095450 17 C 3.448107 2.707547 2.529590 3.481720 1.550142 18 H 3.706350 2.478015 3.302255 4.197454 2.213950 19 O 5.192804 4.678556 2.499805 2.771359 1.435867 20 O 4.646547 4.063948 3.490163 4.316559 2.371305 21 C 5.383130 4.976065 3.337767 3.875041 2.316030 22 H 5.414121 5.360209 3.442737 3.956869 2.883861 23 H 6.412020 5.863373 4.328785 4.752770 3.164839 16 17 18 19 20 16 H 0.000000 17 C 2.213948 0.000000 18 H 2.387885 1.095448 0.000000 19 O 2.036059 2.371290 3.103425 0.000000 20 O 3.103503 1.435868 2.036044 2.297425 0.000000 21 C 3.110744 2.316007 3.110665 1.422004 1.421945 22 H 3.846271 2.883865 3.846238 2.072892 2.072846 23 H 3.736058 3.164794 3.735931 2.046686 2.046615 21 22 23 21 C 0.000000 22 H 1.094438 0.000000 23 H 1.092796 1.813132 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 -0.631192 -0.668062 1.479286 2 1 0 -0.568917 -1.290552 2.367649 3 6 0 -0.631171 0.667816 1.479388 4 1 0 -0.568863 1.290165 2.367846 5 6 0 -0.730677 -1.291124 0.103651 6 1 0 -0.709976 -2.383666 0.139018 7 6 0 -2.038909 0.777094 -0.565683 8 1 0 -2.111204 1.169667 -1.588372 9 1 0 -2.903665 1.169689 -0.020464 10 6 0 -2.038909 -0.776969 -0.565845 11 1 0 -2.903688 -1.169692 -0.020756 12 1 0 -2.111137 -1.169341 -1.588616 13 6 0 -0.730649 1.291098 0.103847 14 1 0 -0.709943 2.383634 0.139383 15 6 0 0.439034 0.775117 -0.768871 16 1 0 0.359392 1.194030 -1.777919 17 6 0 0.439051 -0.775026 -0.768940 18 1 0 0.359507 -1.193855 -1.778030 19 8 0 1.735691 1.148739 -0.278157 20 8 0 1.735676 -1.148686 -0.278166 21 6 0 2.340931 -0.000016 0.301621 22 1 0 2.191993 -0.000024 1.385878 23 1 0 3.400510 -0.000049 0.034236 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0391360 1.1591069 1.0567691 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 674.1580857078 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: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX2\ENDO PRODUCT 631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.000009 0.003025 -0.000032 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) = -500.585293457 A.U. after 11 cycles NFock= 11 Conv=0.38D-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 0.000038942 -0.003885070 -0.001278071 2 1 0.000090521 0.001079317 0.000857692 3 6 0.000042772 0.003886407 -0.001278028 4 1 0.000089579 -0.001078859 0.000857671 5 6 -0.000126772 -0.000415075 0.000881477 6 1 -0.000086931 -0.000379709 -0.000026369 7 6 -0.000740282 0.001047167 -0.000620702 8 1 0.000556807 -0.000227670 0.000033397 9 1 0.000691121 -0.000212472 0.000186648 10 6 -0.000736134 -0.001053448 -0.000618189 11 1 0.000689939 0.000213437 0.000186652 12 1 0.000556271 0.000228450 0.000033248 13 6 -0.000129562 0.000417936 0.000884382 14 1 -0.000083939 0.000380436 -0.000025409 15 6 0.005355674 0.002330505 0.001618518 16 1 -0.001181337 -0.000410760 -0.000778588 17 6 0.005348638 -0.002336577 0.001614538 18 1 -0.001183767 0.000411345 -0.000780171 19 8 -0.003074026 -0.005470933 0.001070926 20 8 -0.003087392 0.005452583 0.001058917 21 6 -0.007248308 0.000016117 -0.008433410 22 1 0.002037868 0.000002322 0.002528380 23 1 0.002180319 0.000004551 0.002026489 ------------------------------------------------------------------- Cartesian Forces: Max 0.008433410 RMS 0.002243083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005051974 RMS 0.000915563 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= -4.41D-03 DEPred=-4.14D-03 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 3.12D-01 DXNew= 5.0454D-01 9.3542D-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 --- 0.01863 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 0.08342 Eigenvalues --- 0.08369 0.08823 0.09281 0.09748 0.10087 Eigenvalues --- 0.11664 0.12082 0.12382 0.15458 0.16000 Eigenvalues --- 0.16860 0.18496 0.20632 0.23436 0.24216 Eigenvalues --- 0.25527 0.25743 0.27029 0.27415 0.28049 Eigenvalues --- 0.30100 0.31996 0.32906 0.32978 0.33020 Eigenvalues --- 0.33185 0.33194 0.33358 0.33380 0.33847 Eigenvalues --- 0.34375 0.34768 0.35894 0.36216 0.36248 Eigenvalues --- 0.38950 0.39034 0.51772 RFO step: Lambda=-5.06174889D-04 EMin= 3.65828912D-03 Quartic linear search produced a step of 0.17041. Iteration 1 RMS(Cart)= 0.00720993 RMS(Int)= 0.00008174 Iteration 2 RMS(Cart)= 0.00005033 RMS(Int)= 0.00006313 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006313 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05325 0.00009 0.00269 -0.00139 0.00130 2.05456 R2 2.52444 0.00257 -0.00178 0.00623 0.00439 2.52883 R3 2.85997 -0.00047 -0.00031 -0.00167 -0.00201 2.85796 R4 2.05325 0.00009 0.00269 -0.00139 0.00131 2.05456 R5 2.85998 -0.00047 -0.00031 -0.00168 -0.00202 2.85796 R6 2.06606 0.00038 -0.00445 0.00411 -0.00034 2.06572 R7 2.94218 -0.00008 0.00079 -0.00106 -0.00027 2.94192 R8 2.92513 -0.00014 -0.00174 0.00080 -0.00092 2.92422 R9 2.07460 -0.00015 -0.00158 0.00046 -0.00112 2.07348 R10 2.06940 -0.00053 -0.00302 0.00003 -0.00299 2.06641 R11 2.93675 0.00115 0.00242 0.00265 0.00507 2.94182 R12 2.94216 -0.00008 0.00079 -0.00103 -0.00024 2.94192 R13 2.06940 -0.00053 -0.00302 0.00003 -0.00299 2.06641 R14 2.07460 -0.00015 -0.00158 0.00046 -0.00112 2.07348 R15 2.06606 0.00038 -0.00445 0.00412 -0.00033 2.06572 R16 2.92513 -0.00014 -0.00173 0.00079 -0.00091 2.92422 R17 2.07010 0.00065 -0.00342 0.00444 0.00102 2.07112 R18 2.92934 0.00011 -0.00276 0.00526 0.00250 2.93185 R19 2.71340 -0.00505 -0.00265 -0.01311 -0.01577 2.69762 R20 2.07010 0.00065 -0.00342 0.00444 0.00102 2.07112 R21 2.71340 -0.00505 -0.00265 -0.01310 -0.01577 2.69763 R22 2.68720 -0.00400 -0.00579 -0.00940 -0.01514 2.67206 R23 2.68709 -0.00397 -0.00579 -0.00930 -0.01505 2.67204 R24 2.06819 0.00224 -0.00148 0.00868 0.00720 2.07539 R25 2.06509 0.00160 -0.00173 0.00661 0.00488 2.06996 A1 2.18077 -0.00140 -0.00414 -0.00868 -0.01282 2.16796 A2 2.10723 0.00143 0.00514 0.00588 0.01102 2.11825 A3 1.99518 -0.00002 -0.00101 0.00280 0.00180 1.99698 A4 2.18077 -0.00140 -0.00414 -0.00867 -0.01281 2.16796 A5 1.99518 -0.00003 -0.00100 0.00279 0.00179 1.99697 A6 2.10723 0.00143 0.00514 0.00588 0.01102 2.11825 A7 1.96140 -0.00001 0.00047 0.00273 0.00318 1.96459 A8 1.88613 0.00029 0.00236 0.00009 0.00244 1.88858 A9 1.90229 -0.00002 0.00015 -0.00147 -0.00130 1.90099 A10 1.93888 0.00019 -0.00184 0.00173 -0.00011 1.93876 A11 1.91464 0.00035 -0.00214 0.00410 0.00194 1.91658 A12 1.85715 -0.00084 0.00115 -0.00788 -0.00675 1.85040 A13 1.85834 0.00031 0.00088 0.00499 0.00585 1.86420 A14 1.93638 -0.00003 0.00035 -0.00148 -0.00115 1.93522 A15 1.91546 -0.00019 -0.00180 -0.00207 -0.00388 1.91158 A16 1.93752 -0.00001 0.00223 -0.00104 0.00118 1.93870 A17 1.90825 -0.00025 0.00028 -0.00367 -0.00338 1.90488 A18 1.90730 0.00017 -0.00185 0.00316 0.00130 1.90859 A19 1.90730 0.00017 -0.00183 0.00313 0.00129 1.90859 A20 1.90824 -0.00025 0.00029 -0.00366 -0.00336 1.90489 A21 1.91544 -0.00019 -0.00180 -0.00207 -0.00387 1.91157 A22 1.93754 -0.00001 0.00221 -0.00103 0.00117 1.93870 A23 1.93639 -0.00003 0.00033 -0.00148 -0.00117 1.93522 A24 1.85834 0.00031 0.00088 0.00499 0.00586 1.86420 A25 1.88612 0.00029 0.00236 0.00010 0.00245 1.88857 A26 1.96141 -0.00001 0.00047 0.00272 0.00317 1.96458 A27 1.90232 -0.00002 0.00015 -0.00149 -0.00133 1.90099 A28 1.93885 0.00019 -0.00185 0.00177 -0.00008 1.93877 A29 1.85715 -0.00084 0.00115 -0.00788 -0.00675 1.85041 A30 1.91465 0.00035 -0.00214 0.00409 0.00193 1.91658 A31 1.91444 -0.00037 -0.00701 0.00028 -0.00701 1.90743 A32 1.91068 0.00037 -0.00061 0.00247 0.00185 1.91253 A33 1.98556 0.00006 0.00621 -0.00595 0.00025 1.98580 A34 1.96316 -0.00019 -0.00528 -0.00186 -0.00738 1.95578 A35 1.85558 0.00077 0.00721 0.00747 0.01483 1.87041 A36 1.83404 -0.00065 0.00036 -0.00261 -0.00231 1.83173 A37 1.91068 0.00037 -0.00061 0.00247 0.00184 1.91253 A38 1.91445 -0.00037 -0.00700 0.00028 -0.00700 1.90745 A39 1.98554 0.00006 0.00620 -0.00594 0.00025 1.98579 A40 1.96316 -0.00019 -0.00529 -0.00185 -0.00737 1.95579 A41 1.83405 -0.00065 0.00039 -0.00267 -0.00234 1.83171 A42 1.85556 0.00078 0.00720 0.00752 0.01486 1.87042 A43 1.88967 0.00052 -0.00177 0.00361 0.00189 1.89156 A44 1.88969 0.00052 -0.00179 0.00362 0.00189 1.89158 A45 1.88092 0.00033 0.00444 -0.00017 0.00418 1.88510 A46 1.92411 0.00046 0.00153 0.00387 0.00531 1.92942 A47 1.88909 0.00062 0.00280 0.00620 0.00881 1.89791 A48 1.92412 0.00046 0.00147 0.00395 0.00533 1.92945 A49 1.88907 0.00063 0.00280 0.00628 0.00889 1.89796 A50 1.95449 -0.00240 -0.01202 -0.01940 -0.03140 1.92309 D1 0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00000 D2 -3.13939 -0.00003 0.00039 -0.00123 -0.00085 -3.14024 D3 3.13941 0.00003 -0.00040 0.00123 0.00084 3.14025 D4 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00001 D5 -0.02001 0.00000 -0.00128 0.00307 0.00177 -0.01824 D6 2.12556 0.00043 -0.00166 0.00711 0.00545 2.13102 D7 -2.14621 -0.00042 0.00101 -0.00290 -0.00189 -2.14809 D8 3.12368 -0.00003 -0.00090 0.00190 0.00098 3.12466 D9 -1.01394 0.00041 -0.00127 0.00594 0.00466 -1.00927 D10 0.99748 -0.00044 0.00140 -0.00407 -0.00268 0.99480 D11 1.01395 -0.00041 0.00130 -0.00599 -0.00468 1.00927 D12 -3.12371 0.00003 0.00092 -0.00190 -0.00096 -3.12467 D13 -0.99747 0.00044 -0.00137 0.00403 0.00266 -0.99481 D14 -2.12556 -0.00043 0.00167 -0.00713 -0.00546 -2.13101 D15 0.01997 0.00000 0.00129 -0.00304 -0.00173 0.01824 D16 2.14621 0.00042 -0.00101 0.00289 0.00188 2.14809 D17 0.96064 -0.00026 0.00087 -0.00553 -0.00466 0.95599 D18 -1.16324 -0.00020 -0.00089 -0.00393 -0.00480 -1.16804 D19 3.08766 -0.00032 -0.00109 -0.00667 -0.00773 3.07993 D20 3.11987 0.00004 0.00188 -0.00092 0.00093 3.12081 D21 0.99599 0.00010 0.00013 0.00068 0.00080 0.99678 D22 -1.03629 -0.00001 -0.00007 -0.00206 -0.00214 -1.03843 D23 -1.08019 0.00006 -0.00103 0.00020 -0.00088 -1.08107 D24 3.07910 0.00012 -0.00279 0.00180 -0.00101 3.07809 D25 1.04682 0.00000 -0.00299 -0.00094 -0.00395 1.04287 D26 -0.94768 0.00020 -0.00158 0.00422 0.00266 -0.94503 D27 -3.10962 0.00044 0.01068 0.00471 0.01527 -3.09435 D28 1.09804 -0.00033 0.00227 -0.00117 0.00111 1.09916 D29 -3.10198 0.00000 -0.00087 -0.00087 -0.00171 -3.10370 D30 1.01927 0.00024 0.01139 -0.00038 0.01090 1.03017 D31 -1.05626 -0.00053 0.00298 -0.00627 -0.00325 -1.05951 D32 1.08235 0.00008 0.00185 -0.00058 0.00131 1.08366 D33 -1.07958 0.00031 0.01411 -0.00009 0.01392 -1.06566 D34 3.12808 -0.00046 0.00570 -0.00597 -0.00023 3.12784 D35 2.11441 -0.00015 -0.00327 -0.00148 -0.00475 2.10966 D36 -2.06268 -0.00036 -0.00270 -0.00464 -0.00734 -2.07002 D37 0.00006 0.00000 -0.00001 -0.00001 -0.00002 0.00004 D38 -2.10605 0.00021 -0.00057 0.00314 0.00258 -2.10347 D39 0.00005 0.00000 0.00001 -0.00002 -0.00001 0.00004 D40 2.06279 0.00036 0.00269 0.00460 0.00731 2.07010 D41 0.00005 0.00000 0.00000 -0.00002 -0.00002 0.00003 D42 2.10615 -0.00021 0.00058 -0.00318 -0.00262 2.10353 D43 -2.11429 0.00015 0.00326 0.00144 0.00470 -2.10959 D44 -3.08773 0.00032 0.00109 0.00669 0.00775 -3.07998 D45 1.03625 0.00001 0.00007 0.00207 0.00214 1.03839 D46 -1.04687 0.00000 0.00299 0.00095 0.00395 -1.04292 D47 1.16315 0.00020 0.00089 0.00397 0.00484 1.16799 D48 -0.99605 -0.00010 -0.00012 -0.00066 -0.00077 -0.99682 D49 -3.07917 -0.00012 0.00279 -0.00178 0.00104 -3.07813 D50 -0.96072 0.00026 -0.00087 0.00556 0.00469 -0.95603 D51 -3.11993 -0.00004 -0.00188 0.00094 -0.00092 -3.12084 D52 1.08014 -0.00006 0.00103 -0.00018 0.00089 1.08103 D53 3.10950 -0.00044 -0.01068 -0.00463 -0.01519 3.09430 D54 0.94758 -0.00020 0.00158 -0.00414 -0.00257 0.94500 D55 -1.09813 0.00033 -0.00225 0.00118 -0.00108 -1.09921 D56 1.07947 -0.00031 -0.01411 0.00016 -0.01385 1.06562 D57 -1.08245 -0.00007 -0.00185 0.00066 -0.00123 -1.08368 D58 -3.12816 0.00045 -0.00568 0.00598 0.00027 -3.12790 D59 -1.01935 -0.00024 -0.01139 0.00042 -0.01086 -1.03021 D60 3.10191 0.00000 0.00087 0.00092 0.00176 3.10367 D61 1.05620 0.00053 -0.00296 0.00624 0.00325 1.05945 D62 0.00007 0.00000 -0.00001 -0.00004 -0.00005 0.00002 D63 2.13312 -0.00034 -0.01350 0.00081 -0.01262 2.12051 D64 -2.13874 0.00011 -0.00726 0.00728 0.00004 -2.13871 D65 -2.13297 0.00034 0.01349 -0.00090 0.01253 -2.12044 D66 0.00009 0.00000 0.00000 -0.00004 -0.00004 0.00005 D67 2.01140 0.00045 0.00624 0.00643 0.01261 2.02402 D68 2.13889 -0.00011 0.00725 -0.00734 -0.00011 2.13877 D69 -2.01124 -0.00045 -0.00625 -0.00648 -0.01268 -2.02392 D70 0.00007 0.00000 -0.00001 -0.00002 -0.00003 0.00005 D71 1.84426 0.00018 0.00529 0.00010 0.00540 1.84966 D72 -2.33006 0.00029 0.00491 0.00199 0.00705 -2.32301 D73 -0.24543 0.00013 0.00244 0.00213 0.00451 -0.24091 D74 -1.84438 -0.00018 -0.00529 -0.00004 -0.00534 -1.84972 D75 0.24532 -0.00013 -0.00242 -0.00211 -0.00448 0.24084 D76 2.32996 -0.00029 -0.00490 -0.00197 -0.00702 2.32294 D77 0.40929 -0.00005 -0.00289 -0.00342 -0.00630 0.40298 D78 -1.69142 -0.00109 -0.00813 -0.01040 -0.01860 -1.71002 D79 2.44861 0.00119 0.00397 0.00713 0.01122 2.45983 D80 -0.40924 0.00005 0.00289 0.00341 0.00628 -0.40295 D81 1.69147 0.00108 0.00817 0.01034 0.01857 1.71003 D82 -2.44858 -0.00119 -0.00397 -0.00710 -0.01119 -2.45976 Item Value Threshold Converged? Maximum Force 0.005052 0.000450 NO RMS Force 0.000916 0.000300 NO Maximum Displacement 0.029366 0.001800 NO RMS Displacement 0.007223 0.001200 NO Predicted change in Energy=-3.566670D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.622193 -0.669146 1.486573 2 1 0 -0.553556 -1.280544 2.382977 3 6 0 -0.622087 0.669055 1.486646 4 1 0 -0.553351 1.280346 2.383115 5 6 0 -0.729296 -1.294271 0.113616 6 1 0 -0.709594 -2.386702 0.147463 7 6 0 -2.036866 0.778540 -0.555064 8 1 0 -2.104556 1.169686 -1.577976 9 1 0 -2.898393 1.171849 -0.008428 10 6 0 -2.036969 -0.778205 -0.555171 11 1 0 -2.898569 -1.171476 -0.008624 12 1 0 -2.104668 -1.169201 -1.578141 13 6 0 -0.729105 1.294342 0.113757 14 1 0 -0.709239 2.386767 0.147726 15 6 0 0.433647 0.775732 -0.765780 16 1 0 0.334381 1.187380 -1.776662 17 6 0 0.433542 -0.775735 -0.765852 18 1 0 0.334265 -1.187282 -1.776776 19 8 0 1.726745 1.143901 -0.286028 20 8 0 1.726576 -1.144099 -0.286067 21 6 0 2.334326 -0.000160 0.280842 22 1 0 2.213036 -0.000154 1.372373 23 1 0 3.397880 -0.000201 0.018731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087225 0.000000 3 C 1.338201 2.146868 0.000000 4 H 2.146869 2.560890 1.087226 0.000000 5 C 1.512370 2.276197 2.398197 3.436602 0.000000 6 H 2.179644 2.499091 3.337471 4.297649 1.093133 7 C 2.874957 3.882284 2.486396 3.329493 2.540358 8 H 3.869130 4.909011 3.440967 4.255435 3.289971 9 H 3.287154 4.151062 2.769408 3.351190 3.286583 10 C 2.486404 3.329501 2.874973 3.882304 1.556794 11 H 2.769447 3.351229 3.287211 4.151132 2.176182 12 H 3.440967 4.255444 3.869127 4.909013 2.183880 13 C 2.398195 3.436599 1.512369 2.276196 2.588613 14 H 3.337468 4.297645 2.179641 2.499086 3.681250 15 C 2.876729 3.888125 2.489855 3.338315 2.531933 16 H 3.874329 4.917487 3.439865 4.254464 3.295929 17 C 2.489851 3.338311 2.876719 3.888113 1.547428 18 H 3.439872 4.254464 3.874340 4.917494 2.171678 19 O 3.456410 4.266298 2.980749 3.513087 3.483753 20 O 2.980696 3.513035 3.456335 4.266209 2.492710 21 C 3.262259 3.794498 3.262237 3.794460 3.329935 22 H 2.915325 3.211659 2.915274 3.211569 3.452032 23 H 4.331632 4.779412 4.331606 4.779366 4.326338 6 7 8 9 10 6 H 0.000000 7 C 3.503420 0.000000 8 H 4.191773 1.097236 0.000000 9 H 4.180721 1.093495 1.758881 0.000000 10 C 2.200654 1.556745 2.201132 2.200839 0.000000 11 H 2.508535 2.200839 2.928202 2.343325 1.093495 12 H 2.531057 2.201131 2.338888 2.928226 1.097236 13 C 3.681250 1.556796 2.183888 2.176177 2.540359 14 H 4.773468 2.200659 2.531056 2.508546 3.503424 15 C 3.484538 2.479485 2.693945 3.439911 2.926264 16 H 4.191205 2.698567 2.447081 3.684796 3.313437 17 C 2.176262 2.926281 3.299417 3.933009 2.479479 18 H 2.496186 3.313503 3.397451 4.375229 2.698594 19 O 4.311475 3.790863 4.043349 4.633546 4.234675 20 O 2.768923 4.234666 4.658348 5.179868 3.790852 21 C 3.870248 4.518013 4.952517 5.370162 4.518019 22 H 3.967088 4.731073 5.358609 5.422814 4.731103 23 H 4.752189 5.520159 5.847642 6.404491 5.520166 11 12 13 14 15 11 H 0.000000 12 H 1.758882 0.000000 13 C 3.286611 3.289945 0.000000 14 H 4.180754 4.191747 1.093133 0.000000 15 C 3.933010 3.299355 1.547429 2.176262 0.000000 16 H 4.375171 3.397329 2.171665 2.496186 1.095988 17 C 3.439908 2.693908 2.531932 3.484536 1.551467 18 H 3.684810 2.447076 3.295957 4.191233 2.210297 19 O 5.179909 4.658297 2.492722 2.768913 1.427520 20 O 4.633539 4.043330 3.483708 4.311425 2.363798 21 C 5.370192 4.952489 3.329905 3.870198 2.304345 22 H 5.422883 5.358617 3.451960 3.966969 2.887893 23 H 6.404522 5.847615 4.326301 4.752125 3.162943 16 17 18 19 20 16 H 0.000000 17 C 2.210292 0.000000 18 H 2.374662 1.095989 0.000000 19 O 2.040235 2.363813 3.097700 0.000000 20 O 3.097721 1.427523 2.040246 2.288000 0.000000 21 C 3.105375 2.304359 3.105366 1.413992 1.413982 22 H 3.854349 2.887929 3.854373 2.072592 2.072602 23 H 3.744171 3.162962 3.744161 2.048058 2.048088 21 22 23 21 C 0.000000 22 H 1.098249 0.000000 23 H 1.095376 1.798945 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 -0.629871 -0.669136 1.480673 2 1 0 -0.566424 -1.280504 2.377480 3 6 0 -0.629844 0.669065 1.480706 4 1 0 -0.566371 1.280387 2.377543 5 6 0 -0.728932 -1.294308 0.107134 6 1 0 -0.709364 -2.386736 0.141128 7 6 0 -2.032704 0.778406 -0.569219 8 1 0 -2.094453 1.169519 -1.592520 9 1 0 -2.897426 1.171681 -0.027626 10 6 0 -2.032715 -0.778339 -0.569280 11 1 0 -2.897463 -1.171644 -0.027753 12 1 0 -2.094427 -1.169369 -1.592615 13 6 0 -0.728894 1.294305 0.107199 14 1 0 -0.709290 2.386732 0.141250 15 6 0 0.438996 0.775737 -0.765531 16 1 0 0.345600 1.187349 -1.776987 17 6 0 0.438981 -0.775730 -0.765557 18 1 0 0.345624 -1.187313 -1.777029 19 8 0 1.729254 1.143997 -0.278260 20 8 0 1.729219 -1.144004 -0.278232 21 6 0 2.333587 -0.000012 0.292177 22 1 0 2.205937 0.000019 1.382982 23 1 0 3.398651 0.000001 0.036270 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0388035 1.1641788 1.0614290 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 675.1288224254 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: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX2\ENDO PRODUCT 631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000024 -0.000105 0.000003 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) = -500.585670394 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 -0.000152695 -0.001027315 -0.000226237 2 1 0.000026769 0.000409197 -0.000180208 3 6 -0.000153034 0.001026843 -0.000226049 4 1 0.000026422 -0.000409516 -0.000180229 5 6 -0.000288519 0.000620931 0.000756051 6 1 0.000008774 -0.000481672 0.000035449 7 6 0.000022648 -0.000311307 -0.000028724 8 1 -0.000016725 -0.000057194 -0.000164984 9 1 -0.000458194 -0.000083312 0.000174413 10 6 0.000022306 0.000312165 -0.000028719 11 1 -0.000458062 0.000083065 0.000174494 12 1 -0.000017368 0.000057213 -0.000164987 13 6 -0.000287768 -0.000620599 0.000756791 14 1 0.000008442 0.000481415 0.000034952 15 6 0.001292506 0.001197835 0.000409590 16 1 0.000097346 0.000151383 -0.000571549 17 6 0.001297510 -0.001193823 0.000414572 18 1 0.000097301 -0.000151249 -0.000570240 19 8 -0.001065667 -0.000992106 -0.000142185 20 8 -0.001061622 0.000986233 -0.000143022 21 6 0.000246372 0.000007560 -0.000769554 22 1 0.000110937 -0.000002259 0.000758918 23 1 0.000702320 -0.000003488 -0.000118543 ------------------------------------------------------------------- Cartesian Forces: Max 0.001297510 RMS 0.000528054 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000835385 RMS 0.000254434 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= 8.60D-02 DXNew= 8.4853D-01 2.5791D-01 Trust test= 1.06D+00 RLast= 8.60D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00366 0.00626 0.01163 0.01269 0.01619 Eigenvalues --- 0.01843 0.01963 0.02915 0.03161 0.03711 Eigenvalues --- 0.04252 0.04478 0.04623 0.04842 0.04889 Eigenvalues --- 0.04941 0.05010 0.05487 0.06542 0.06946 Eigenvalues --- 0.07468 0.07569 0.07740 0.07809 0.08301 Eigenvalues --- 0.08388 0.08821 0.09078 0.09863 0.10130 Eigenvalues --- 0.11743 0.12149 0.12375 0.14943 0.16000 Eigenvalues --- 0.16847 0.18518 0.20503 0.23415 0.24224 Eigenvalues --- 0.25537 0.25596 0.27289 0.27647 0.28064 Eigenvalues --- 0.30085 0.32571 0.32906 0.33020 0.33094 Eigenvalues --- 0.33183 0.33194 0.33357 0.33380 0.33846 Eigenvalues --- 0.34076 0.35489 0.35887 0.36216 0.36472 Eigenvalues --- 0.37849 0.39045 0.51519 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.20930717D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.07405 -0.07405 Iteration 1 RMS(Cart)= 0.00575131 RMS(Int)= 0.00002413 Iteration 2 RMS(Cart)= 0.00002859 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 2.05456 -0.00038 0.00010 -0.00093 -0.00083 2.05373 R2 2.52883 0.00035 0.00032 0.00049 0.00081 2.52965 R3 2.85796 -0.00049 -0.00015 -0.00169 -0.00184 2.85612 R4 2.05456 -0.00038 0.00010 -0.00093 -0.00083 2.05373 R5 2.85796 -0.00049 -0.00015 -0.00169 -0.00184 2.85613 R6 2.06572 0.00048 -0.00002 0.00125 0.00123 2.06695 R7 2.94192 0.00045 -0.00002 0.00166 0.00164 2.94356 R8 2.92422 0.00084 -0.00007 0.00326 0.00320 2.92741 R9 2.07348 0.00014 -0.00008 0.00033 0.00025 2.07372 R10 2.06641 0.00042 -0.00022 0.00115 0.00093 2.06733 R11 2.94182 -0.00027 0.00038 -0.00132 -0.00094 2.94088 R12 2.94192 0.00045 -0.00002 0.00166 0.00164 2.94356 R13 2.06641 0.00042 -0.00022 0.00115 0.00093 2.06733 R14 2.07348 0.00014 -0.00008 0.00033 0.00025 2.07372 R15 2.06572 0.00048 -0.00002 0.00125 0.00123 2.06695 R16 2.92422 0.00083 -0.00007 0.00326 0.00320 2.92741 R17 2.07112 0.00057 0.00008 0.00160 0.00168 2.07279 R18 2.93185 0.00063 0.00019 0.00271 0.00289 2.93474 R19 2.69762 -0.00072 -0.00117 -0.00203 -0.00320 2.69442 R20 2.07112 0.00057 0.00008 0.00160 0.00167 2.07279 R21 2.69763 -0.00072 -0.00117 -0.00203 -0.00320 2.69443 R22 2.67206 -0.00006 -0.00112 -0.00043 -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 0.00206 0.00243 2.07239 A1 2.16796 -0.00028 -0.00095 -0.00190 -0.00285 2.16511 A2 2.11825 0.00021 0.00082 0.00181 0.00262 2.12087 A3 1.99698 0.00007 0.00013 0.00009 0.00022 1.99720 A4 2.16796 -0.00028 -0.00095 -0.00190 -0.00285 2.16511 A5 1.99697 0.00007 0.00013 0.00009 0.00023 1.99720 A6 2.11825 0.00021 0.00082 0.00181 0.00262 2.12087 A7 1.96459 0.00001 0.00024 -0.00037 -0.00013 1.96445 A8 1.88858 -0.00017 0.00018 -0.00056 -0.00038 1.88819 A9 1.90099 0.00010 -0.00010 0.00041 0.00032 1.90131 A10 1.93876 0.00006 -0.00001 -0.00020 -0.00021 1.93856 A11 1.91658 -0.00010 0.00014 -0.00034 -0.00020 1.91638 A12 1.85040 0.00011 -0.00050 0.00116 0.00066 1.85106 A13 1.86420 0.00004 0.00043 0.00049 0.00092 1.86512 A14 1.93522 -0.00003 -0.00009 -0.00095 -0.00103 1.93419 A15 1.91158 0.00001 -0.00029 0.00045 0.00016 1.91174 A16 1.93870 -0.00022 0.00009 -0.00196 -0.00187 1.93683 A17 1.90488 0.00016 -0.00025 0.00208 0.00183 1.90671 A18 1.90859 0.00005 0.00010 -0.00004 0.00006 1.90865 A19 1.90859 0.00005 0.00010 -0.00004 0.00006 1.90865 A20 1.90489 0.00016 -0.00025 0.00208 0.00183 1.90672 A21 1.91157 0.00001 -0.00029 0.00046 0.00017 1.91174 A22 1.93870 -0.00022 0.00009 -0.00196 -0.00187 1.93683 A23 1.93522 -0.00003 -0.00009 -0.00095 -0.00103 1.93419 A24 1.86420 0.00004 0.00043 0.00049 0.00092 1.86512 A25 1.88857 -0.00017 0.00018 -0.00056 -0.00038 1.88819 A26 1.96458 0.00001 0.00023 -0.00036 -0.00013 1.96445 A27 1.90099 0.00010 -0.00010 0.00042 0.00032 1.90132 A28 1.93877 0.00006 -0.00001 -0.00021 -0.00021 1.93856 A29 1.85041 0.00011 -0.00050 0.00115 0.00065 1.85106 A30 1.91658 -0.00010 0.00014 -0.00034 -0.00020 1.91638 A31 1.90743 0.00001 -0.00052 0.00031 -0.00022 1.90721 A32 1.91253 -0.00016 0.00014 -0.00097 -0.00083 1.91170 A33 1.98580 0.00044 0.00002 0.00318 0.00321 1.98901 A34 1.95578 0.00007 -0.00055 -0.00083 -0.00137 1.95441 A35 1.87041 -0.00010 0.00110 -0.00090 0.00020 1.87061 A36 1.83173 -0.00026 -0.00017 -0.00081 -0.00099 1.83074 A37 1.91253 -0.00016 0.00014 -0.00097 -0.00083 1.91170 A38 1.90745 0.00001 -0.00052 0.00029 -0.00023 1.90722 A39 1.98579 0.00044 0.00002 0.00319 0.00321 1.98900 A40 1.95579 0.00007 -0.00055 -0.00084 -0.00138 1.95441 A41 1.83171 -0.00025 -0.00017 -0.00078 -0.00097 1.83075 A42 1.87042 -0.00010 0.00110 -0.00092 0.00019 1.87061 A43 1.89156 0.00063 0.00014 0.00442 0.00453 1.89608 A44 1.89158 0.00062 0.00014 0.00439 0.00450 1.89608 A45 1.88510 -0.00062 0.00031 -0.00114 -0.00086 1.88424 A46 1.92942 0.00011 0.00039 0.00010 0.00050 1.92992 A47 1.89791 0.00027 0.00065 0.00136 0.00201 1.89992 A48 1.92945 0.00011 0.00039 0.00006 0.00046 1.92991 A49 1.89796 0.00026 0.00066 0.00130 0.00196 1.89992 A50 1.92309 -0.00013 -0.00233 -0.00162 -0.00395 1.91915 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14024 0.00001 -0.00006 -0.00137 -0.00143 3.14152 D3 3.14025 -0.00001 0.00006 0.00136 0.00142 -3.14152 D4 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D5 -0.01824 0.00002 0.00013 0.00182 0.00195 -0.01629 D6 2.13102 -0.00002 0.00040 0.00092 0.00132 2.13234 D7 -2.14809 0.00007 -0.00014 0.00220 0.00206 -2.14603 D8 3.12466 0.00003 0.00007 0.00050 0.00057 3.12523 D9 -1.00927 -0.00001 0.00035 -0.00040 -0.00005 -1.00933 D10 0.99480 0.00008 -0.00020 0.00089 0.00069 0.99549 D11 1.00927 0.00001 -0.00035 0.00041 0.00007 1.00933 D12 -3.12467 -0.00003 -0.00007 -0.00049 -0.00056 -3.12523 D13 -0.99481 -0.00008 0.00020 -0.00087 -0.00067 -0.99548 D14 -2.13101 0.00002 -0.00040 -0.00091 -0.00132 -2.13233 D15 0.01824 -0.00002 -0.00013 -0.00181 -0.00194 0.01629 D16 2.14809 -0.00007 0.00014 -0.00219 -0.00205 2.14604 D17 0.95599 -0.00001 -0.00034 0.00029 -0.00005 0.95593 D18 -1.16804 0.00012 -0.00036 0.00142 0.00106 -1.16698 D19 3.07993 -0.00001 -0.00057 -0.00061 -0.00119 3.07875 D20 3.12081 -0.00008 0.00007 -0.00069 -0.00062 3.12019 D21 0.99678 0.00006 0.00006 0.00044 0.00050 0.99728 D22 -1.03843 -0.00008 -0.00016 -0.00159 -0.00175 -1.04018 D23 -1.08107 -0.00010 -0.00006 -0.00051 -0.00058 -1.08165 D24 3.07809 0.00004 -0.00008 0.00062 0.00054 3.07863 D25 1.04287 -0.00010 -0.00029 -0.00141 -0.00171 1.04117 D26 -0.94503 0.00005 0.00020 -0.00026 -0.00006 -0.94509 D27 -3.09435 0.00006 0.00113 0.00122 0.00234 -3.09200 D28 1.09916 -0.00010 0.00008 0.00009 0.00016 1.09932 D29 -3.10370 0.00004 -0.00013 0.00014 0.00002 -3.10368 D30 1.03017 0.00005 0.00081 0.00162 0.00243 1.03260 D31 -1.05951 -0.00012 -0.00024 0.00050 0.00025 -1.05926 D32 1.08366 -0.00004 0.00010 -0.00011 -0.00001 1.08365 D33 -1.06566 -0.00003 0.00103 0.00137 0.00240 -1.06326 D34 3.12784 -0.00020 -0.00002 0.00024 0.00022 3.12806 D35 2.10966 0.00002 -0.00035 -0.00008 -0.00043 2.10923 D36 -2.07002 0.00011 -0.00054 0.00125 0.00070 -2.06932 D37 0.00004 0.00000 0.00000 -0.00002 -0.00002 0.00002 D38 -2.10347 -0.00009 0.00019 -0.00134 -0.00115 -2.10461 D39 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00003 D40 2.07010 -0.00011 0.00054 -0.00128 -0.00074 2.06936 D41 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 D42 2.10353 0.00009 -0.00019 0.00131 0.00112 2.10465 D43 -2.10959 -0.00002 0.00035 0.00005 0.00040 -2.10919 D44 -3.07998 0.00001 0.00057 0.00063 0.00121 -3.07877 D45 1.03839 0.00008 0.00016 0.00161 0.00177 1.04016 D46 -1.04292 0.00010 0.00029 0.00144 0.00173 -1.04119 D47 1.16799 -0.00012 0.00036 -0.00140 -0.00104 1.16695 D48 -0.99682 -0.00006 -0.00006 -0.00043 -0.00048 -0.99730 D49 -3.07813 -0.00004 0.00008 -0.00060 -0.00052 -3.07865 D50 -0.95603 0.00001 0.00035 -0.00028 0.00007 -0.95596 D51 -3.12084 0.00008 -0.00007 0.00070 0.00063 -3.12021 D52 1.08103 0.00010 0.00007 0.00053 0.00060 1.08163 D53 3.09430 -0.00007 -0.00113 -0.00121 -0.00234 3.09197 D54 0.94500 -0.00005 -0.00019 0.00025 0.00005 0.94506 D55 -1.09921 0.00010 -0.00008 -0.00007 -0.00014 -1.09935 D56 1.06562 0.00003 -0.00103 -0.00137 -0.00239 1.06323 D57 -1.08368 0.00004 -0.00009 0.00009 0.00000 -1.08368 D58 -3.12790 0.00020 0.00002 -0.00022 -0.00019 -3.12809 D59 -1.03021 -0.00005 -0.00080 -0.00161 -0.00241 -1.03263 D60 3.10367 -0.00004 0.00013 -0.00015 -0.00002 3.10365 D61 1.05945 0.00012 0.00024 -0.00046 -0.00021 1.05924 D62 0.00002 0.00000 0.00000 0.00001 0.00000 0.00002 D63 2.12051 -0.00005 -0.00093 -0.00085 -0.00178 2.11872 D64 -2.13871 -0.00028 0.00000 -0.00281 -0.00280 -2.14151 D65 -2.12044 0.00005 0.00093 0.00084 0.00177 -2.11868 D66 0.00005 0.00000 0.00000 -0.00001 -0.00002 0.00003 D67 2.02402 -0.00023 0.00093 -0.00197 -0.00104 2.02298 D68 2.13877 0.00028 -0.00001 0.00279 0.00279 2.14156 D69 -2.02392 0.00023 -0.00094 0.00194 0.00100 -2.02292 D70 0.00005 0.00000 0.00000 -0.00002 -0.00002 0.00003 D71 1.84966 -0.00005 0.00040 0.00745 0.00786 1.85751 D72 -2.32301 0.00017 0.00052 0.00919 0.00972 -2.31329 D73 -0.24091 0.00007 0.00033 0.00739 0.00774 -0.23318 D74 -1.84972 0.00005 -0.00040 -0.00745 -0.00785 -1.85756 D75 0.24084 -0.00007 -0.00033 -0.00736 -0.00770 0.23313 D76 2.32294 -0.00017 -0.00052 -0.00916 -0.00969 2.31325 D77 0.40298 -0.00028 -0.00047 -0.01305 -0.01351 0.38947 D78 -1.71002 -0.00008 -0.00138 -0.01247 -0.01384 -1.72386 D79 2.45983 -0.00016 0.00083 -0.01139 -0.01056 2.44927 D80 -0.40295 0.00028 0.00047 0.01304 0.01351 -0.38945 D81 1.71003 0.00009 0.00137 0.01248 0.01385 1.72388 D82 -2.45976 0.00016 -0.00083 0.01135 0.01052 -2.44924 Item Value Threshold Converged? Maximum Force 0.000835 0.000450 NO RMS Force 0.000254 0.000300 YES Maximum Displacement 0.045402 0.001800 NO RMS Displacement 0.005751 0.001200 NO Predicted change in Energy=-3.085097D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.628370 -0.669358 1.487931 2 1 0 -0.560724 -1.277946 2.385787 3 6 0 -0.628278 0.669273 1.488004 4 1 0 -0.560549 1.277754 2.385926 5 6 0 -0.731749 -1.294388 0.115719 6 1 0 -0.712657 -2.387463 0.150074 7 6 0 -2.038450 0.778289 -0.556409 8 1 0 -2.103330 1.168417 -1.580033 9 1 0 -2.902891 1.169867 -0.012157 10 6 0 -2.038549 -0.777956 -0.556505 11 1 0 -2.903055 -1.169489 -0.012323 12 1 0 -2.103457 -1.167945 -1.580180 13 6 0 -0.731572 1.294468 0.115858 14 1 0 -0.712327 2.387537 0.150332 15 6 0 0.435179 0.776506 -0.761741 16 1 0 0.336731 1.187087 -1.774098 17 6 0 0.435082 -0.776490 -0.761809 18 1 0 0.336611 -1.186968 -1.774206 19 8 0 1.727117 1.142878 -0.282529 20 8 0 1.726963 -1.143076 -0.282592 21 6 0 2.342606 -0.000161 0.275759 22 1 0 2.237062 -0.000191 1.370367 23 1 0 3.404566 -0.000223 0.002077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086785 0.000000 3 C 1.338631 2.145284 0.000000 4 H 2.145283 2.555700 1.086785 0.000000 5 C 1.511396 2.276561 2.397882 3.434977 0.000000 6 H 2.179187 2.500506 3.337786 4.296044 1.093782 7 C 2.874602 3.881791 2.485979 3.330314 2.540712 8 H 3.868504 4.908366 3.440606 4.256872 3.289713 9 H 3.287318 4.150624 2.770369 3.353954 3.286756 10 C 2.485985 3.330322 2.874605 3.881795 1.557663 11 H 2.770394 3.353984 3.287345 4.150654 2.178661 12 H 3.440607 4.256879 3.868498 4.908361 2.184867 13 C 2.397884 3.434979 1.511397 2.276562 2.588857 14 H 3.337788 4.296046 2.179188 2.500507 3.682139 15 C 2.877966 3.888385 2.490741 3.339242 2.533823 16 H 3.875390 4.917974 3.441029 4.256658 3.297087 17 C 2.490731 3.339230 2.877955 3.888373 1.549119 18 H 3.441024 4.256646 3.875390 4.917972 2.173648 19 O 3.459343 4.267848 2.984456 3.517423 3.484953 20 O 2.984419 3.517378 3.459303 4.267801 2.495358 21 C 3.277786 3.809761 3.277778 3.809748 3.339505 22 H 2.944878 3.239034 2.944859 3.239002 3.473172 23 H 4.349722 4.799811 4.349717 4.799803 4.335537 6 7 8 9 10 6 H 0.000000 7 C 3.504117 0.000000 8 H 4.191840 1.097367 0.000000 9 H 4.180676 1.093985 1.759981 0.000000 10 C 2.201763 1.556246 2.200039 2.199413 0.000000 11 H 2.511509 2.199412 2.926273 2.339357 1.093984 12 H 2.532850 2.200037 2.336362 2.926287 1.097367 13 C 3.682139 1.557663 2.184869 2.178655 2.540709 14 H 4.775001 2.201763 2.532845 2.511512 3.504116 15 C 3.487067 2.482137 2.695778 3.443737 2.928789 16 H 4.192978 2.700253 2.447836 3.687802 3.314496 17 C 2.178088 2.928804 3.300862 3.936033 2.482137 18 H 2.499000 3.314540 3.396888 4.376512 2.700272 19 O 4.313114 3.793077 4.044316 4.637975 4.236144 20 O 2.772624 4.236149 4.658057 5.182508 3.793076 21 C 3.879386 4.526824 4.957406 5.382109 4.526825 22 H 3.986104 4.753788 5.376756 5.449728 4.753799 23 H 4.761549 5.526700 5.848564 6.415087 5.526698 11 12 13 14 15 11 H 0.000000 12 H 1.759981 0.000000 13 C 3.286769 3.289695 0.000000 14 H 4.180691 4.191822 1.093782 0.000000 15 C 3.936030 3.300819 1.549121 2.178088 0.000000 16 H 4.376473 3.396808 2.173646 2.499007 1.096876 17 C 3.443739 2.695765 2.533822 3.487065 1.552996 18 H 3.687813 2.447844 3.297102 4.192994 2.211341 19 O 5.182523 4.658016 2.495365 2.772622 1.425825 20 O 4.637974 4.044314 3.484937 4.313095 2.362856 21 C 5.382125 4.957389 3.339491 3.879362 2.306056 22 H 5.449761 5.376754 3.473144 3.986055 2.897573 23 H 6.415097 5.848541 4.335529 4.761533 3.162908 16 17 18 19 20 16 H 0.000000 17 C 2.211343 0.000000 18 H 2.374055 1.096875 0.000000 19 O 2.039586 2.362846 3.096255 0.000000 20 O 3.096288 1.425830 2.039588 2.285955 0.000000 21 C 3.104031 2.306053 3.104011 1.413170 1.413162 22 H 3.861160 2.897576 3.861152 2.073335 2.073321 23 H 3.738465 3.162902 3.738435 2.049760 2.049757 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 -0.636755 -0.669355 1.480445 2 1 0 -0.575033 -1.277914 2.378748 3 6 0 -0.636750 0.669275 1.480480 4 1 0 -0.575023 1.277786 2.378815 5 6 0 -0.730982 -1.294431 0.107595 6 1 0 -0.712048 -2.387504 0.142107 7 6 0 -2.033324 0.778143 -0.573254 8 1 0 -2.091432 1.168237 -1.597296 9 1 0 -2.901385 1.169681 -0.034764 10 6 0 -2.033323 -0.778102 -0.573305 11 1 0 -2.901397 -1.169676 -0.034863 12 1 0 -2.091409 -1.168125 -1.597377 13 6 0 -0.730972 1.294425 0.107661 14 1 0 -0.712026 2.387496 0.142230 15 6 0 0.441613 0.776513 -0.762159 16 1 0 0.349862 1.187059 -1.775159 17 6 0 0.441617 -0.776484 -0.762182 18 1 0 0.349895 -1.186996 -1.775199 19 8 0 1.730318 1.142982 -0.274390 20 8 0 1.730311 -1.142973 -0.274388 21 6 0 2.342160 -0.000002 0.288005 22 1 0 2.229351 -0.000008 1.381888 23 1 0 3.405914 -0.000004 0.021379 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0401108 1.1612081 1.0588904 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 674.8123113467 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: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX2\ENDO PRODUCT 631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000671 -0.000003 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=0.35D-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 0.000129177 -0.000142227 -0.000073388 2 1 -0.000002835 0.000024538 -0.000076351 3 6 0.000130015 0.000142703 -0.000073505 4 1 -0.000002756 -0.000024429 -0.000076440 5 6 -0.000093914 -0.000003860 0.000340470 6 1 -0.000004756 -0.000090689 -0.000029234 7 6 0.000250696 -0.000135317 -0.000056987 8 1 -0.000037878 0.000047086 -0.000024027 9 1 -0.000018735 0.000070343 0.000044114 10 6 0.000250398 0.000135679 -0.000057532 11 1 -0.000018461 -0.000070669 0.000044417 12 1 -0.000037957 -0.000047250 -0.000023949 13 6 -0.000093509 0.000003681 0.000340691 14 1 -0.000004894 0.000090717 -0.000029099 15 6 0.000249358 0.000265480 -0.000241010 16 1 0.000015100 0.000034320 -0.000067066 17 6 0.000249528 -0.000267900 -0.000242215 18 1 0.000014659 -0.000034562 -0.000067330 19 8 -0.000522496 0.000193902 0.000160765 20 8 -0.000526207 -0.000194986 0.000157268 21 6 0.000246283 0.000002110 0.000262809 22 1 -0.000110466 0.000001026 0.000056801 23 1 -0.000060350 0.000000305 -0.000269203 ------------------------------------------------------------------- Cartesian Forces: Max 0.000526207 RMS 0.000163749 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000387366 RMS 0.000088119 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 1.2529D-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 0.04607 0.04832 0.04886 Eigenvalues --- 0.04944 0.05004 0.05546 0.06534 0.06855 Eigenvalues --- 0.07467 0.07565 0.07737 0.07813 0.08223 Eigenvalues --- 0.08376 0.08838 0.09667 0.10131 0.10205 Eigenvalues --- 0.11744 0.12147 0.12399 0.15074 0.16000 Eigenvalues --- 0.16865 0.18519 0.21740 0.23587 0.24233 Eigenvalues --- 0.25349 0.25538 0.27284 0.28066 0.28764 Eigenvalues --- 0.29823 0.32494 0.32906 0.33020 0.33090 Eigenvalues --- 0.33193 0.33194 0.33348 0.33380 0.33760 Eigenvalues --- 0.33929 0.34904 0.35906 0.36216 0.36245 Eigenvalues --- 0.37228 0.39073 0.51350 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.99038362D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.98532 0.03415 -0.01947 Iteration 1 RMS(Cart)= 0.00125953 RMS(Int)= 0.00000216 Iteration 2 RMS(Cart)= 0.00000257 RMS(Int)= 0.00000082 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05373 -0.00008 0.00004 -0.00030 -0.00026 2.05347 R2 2.52965 0.00013 0.00007 0.00019 0.00026 2.52991 R3 2.85612 -0.00012 -0.00001 -0.00063 -0.00065 2.85548 R4 2.05373 -0.00008 0.00004 -0.00030 -0.00026 2.05347 R5 2.85613 -0.00012 -0.00001 -0.00064 -0.00065 2.85548 R6 2.06695 0.00009 -0.00002 0.00035 0.00032 2.06727 R7 2.94356 -0.00012 -0.00003 -0.00026 -0.00029 2.94327 R8 2.92741 -0.00010 -0.00006 0.00026 0.00019 2.92761 R9 2.07372 0.00004 -0.00003 0.00015 0.00012 2.07384 R10 2.06733 0.00006 -0.00007 0.00032 0.00024 2.06758 R11 2.94088 0.00008 0.00011 -0.00034 -0.00023 2.94065 R12 2.94356 -0.00012 -0.00003 -0.00026 -0.00029 2.94327 R13 2.06733 0.00006 -0.00007 0.00032 0.00024 2.06758 R14 2.07372 0.00004 -0.00003 0.00015 0.00012 2.07384 R15 2.06695 0.00009 -0.00002 0.00035 0.00032 2.06727 R16 2.92741 -0.00010 -0.00006 0.00026 0.00019 2.92761 R17 2.07279 0.00007 0.00000 0.00036 0.00036 2.07315 R18 2.93474 0.00025 0.00001 0.00177 0.00178 2.93652 R19 2.69442 -0.00039 -0.00026 -0.00112 -0.00138 2.69304 R20 2.07279 0.00007 0.00000 0.00036 0.00036 2.07315 R21 2.69443 -0.00039 -0.00026 -0.00113 -0.00138 2.69304 R22 2.67050 0.00021 -0.00027 0.00042 0.00014 2.67065 R23 2.67049 0.00021 -0.00027 0.00043 0.00016 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 2.16511 0.00001 -0.00021 -0.00023 -0.00044 2.16468 A2 2.12087 -0.00004 0.00018 0.00003 0.00021 2.12108 A3 1.99720 0.00003 0.00003 0.00019 0.00023 1.99743 A4 2.16511 0.00001 -0.00021 -0.00023 -0.00043 2.16468 A5 1.99720 0.00003 0.00003 0.00019 0.00022 1.99743 A6 2.12087 -0.00004 0.00018 0.00003 0.00021 2.12108 A7 1.96445 0.00001 0.00006 0.00027 0.00034 1.96479 A8 1.88819 0.00005 0.00005 0.00070 0.00075 1.88894 A9 1.90131 -0.00006 -0.00003 -0.00082 -0.00085 1.90045 A10 1.93856 0.00003 0.00000 -0.00001 -0.00001 1.93854 A11 1.91638 0.00001 0.00004 -0.00010 -0.00006 1.91632 A12 1.85106 -0.00005 -0.00014 -0.00006 -0.00020 1.85086 A13 1.86512 -0.00001 0.00010 -0.00026 -0.00016 1.86496 A14 1.93419 0.00003 -0.00001 0.00021 0.00020 1.93440 A15 1.91174 0.00000 -0.00008 0.00023 0.00015 1.91190 A16 1.93683 0.00000 0.00005 -0.00011 -0.00006 1.93678 A17 1.90671 -0.00006 -0.00009 -0.00030 -0.00039 1.90632 A18 1.90865 0.00003 0.00002 0.00021 0.00024 1.90889 A19 1.90865 0.00003 0.00002 0.00021 0.00024 1.90889 A20 1.90672 -0.00006 -0.00009 -0.00030 -0.00040 1.90632 A21 1.91174 0.00000 -0.00008 0.00023 0.00016 1.91189 A22 1.93683 0.00000 0.00005 -0.00011 -0.00006 1.93678 A23 1.93419 0.00003 -0.00001 0.00021 0.00021 1.93440 A24 1.86512 -0.00001 0.00010 -0.00026 -0.00016 1.86496 A25 1.88819 0.00005 0.00005 0.00070 0.00076 1.88894 A26 1.96445 0.00001 0.00006 0.00027 0.00034 1.96479 A27 1.90132 -0.00006 -0.00003 -0.00083 -0.00086 1.90046 A28 1.93856 0.00003 0.00000 -0.00002 -0.00001 1.93854 A29 1.85106 -0.00005 -0.00014 -0.00006 -0.00020 1.85086 A30 1.91638 0.00002 0.00004 -0.00010 -0.00006 1.91632 A31 1.90721 0.00009 -0.00013 0.00092 0.00079 1.90800 A32 1.91170 0.00000 0.00005 -0.00023 -0.00018 1.91152 A33 1.98901 -0.00024 -0.00004 -0.00204 -0.00208 1.98693 A34 1.95441 -0.00002 -0.00012 0.00061 0.00049 1.95490 A35 1.87061 0.00007 0.00029 0.00065 0.00093 1.87154 A36 1.83074 0.00008 -0.00003 0.00007 0.00003 1.83077 A37 1.91170 0.00000 0.00005 -0.00023 -0.00018 1.91152 A38 1.90722 0.00009 -0.00013 0.00092 0.00079 1.90801 A39 1.98900 -0.00023 -0.00004 -0.00204 -0.00208 1.98692 A40 1.95441 -0.00002 -0.00012 0.00062 0.00049 1.95490 A41 1.83075 0.00008 -0.00003 0.00006 0.00003 1.83077 A42 1.87061 0.00008 0.00029 0.00065 0.00093 1.87154 A43 1.89608 -0.00012 -0.00003 0.00093 0.00089 1.89698 A44 1.89608 -0.00012 -0.00003 0.00093 0.00089 1.89698 A45 1.88424 0.00010 0.00009 0.00053 0.00062 1.88486 A46 1.92992 -0.00005 0.00010 -0.00014 -0.00004 1.92988 A47 1.89992 -0.00009 0.00014 -0.00086 -0.00072 1.89920 A48 1.92991 -0.00005 0.00010 -0.00013 -0.00003 1.92988 A49 1.89992 -0.00009 0.00014 -0.00087 -0.00072 1.89920 A50 1.91915 0.00019 -0.00055 0.00142 0.00086 1.92001 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14152 0.00004 0.00000 0.00002 0.00002 3.14154 D3 -3.14152 -0.00004 0.00000 -0.00002 -0.00002 -3.14154 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -2.14603 0.00000 -0.00007 0.00078 0.00071 -2.14532 D8 3.12523 0.00002 0.00001 0.00027 0.00028 3.12550 D9 -1.00933 0.00010 0.00009 0.00093 0.00102 -1.00831 D10 0.99549 0.00003 -0.00006 0.00079 0.00073 0.99622 D11 1.00933 -0.00010 -0.00009 -0.00093 -0.00102 1.00831 D12 -3.12523 -0.00002 -0.00001 -0.00027 -0.00028 -3.12551 D13 -0.99548 -0.00003 0.00006 -0.00080 -0.00074 -0.99622 D14 -2.13233 -0.00006 -0.00009 -0.00091 -0.00100 -2.13333 D15 0.01629 0.00002 -0.00001 -0.00025 -0.00026 0.01604 D16 2.14604 0.00000 0.00007 -0.00078 -0.00071 2.14532 D17 0.95593 -0.00009 -0.00009 -0.00084 -0.00093 0.95500 D18 -1.16698 -0.00008 -0.00011 -0.00065 -0.00076 -1.16774 D19 3.07875 -0.00003 -0.00013 -0.00029 -0.00043 3.07832 D20 3.12019 -0.00002 0.00003 -0.00003 0.00000 3.12019 D21 0.99728 0.00000 0.00001 0.00016 0.00017 0.99745 D22 -1.04018 0.00004 -0.00002 0.00052 0.00050 -1.03968 D23 -1.08165 -0.00002 -0.00001 -0.00019 -0.00020 -1.08185 D24 3.07863 0.00000 -0.00003 0.00000 -0.00003 3.07860 D25 1.04117 0.00004 -0.00005 0.00035 0.00030 1.04147 D26 -0.94509 -0.00001 0.00005 -0.00047 -0.00042 -0.94551 D27 -3.09200 -0.00004 0.00026 -0.00169 -0.00142 -3.09343 D28 1.09932 -0.00005 0.00002 -0.00183 -0.00181 1.09751 D29 -3.10368 0.00000 -0.00003 -0.00020 -0.00023 -3.10391 D30 1.03260 -0.00003 0.00018 -0.00142 -0.00124 1.03136 D31 -1.05926 -0.00004 -0.00007 -0.00156 -0.00163 -1.06089 D32 1.08365 -0.00001 0.00003 -0.00009 -0.00007 1.08358 D33 -1.06326 -0.00004 0.00024 -0.00131 -0.00107 -1.06433 D34 3.12806 -0.00005 -0.00001 -0.00145 -0.00146 3.12660 D35 2.10923 0.00004 -0.00009 0.00056 0.00047 2.10970 D36 -2.06932 -0.00001 -0.00015 0.00025 0.00010 -2.06922 D37 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D38 -2.10461 0.00005 0.00007 0.00029 0.00036 -2.10425 D39 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00001 D40 2.06936 0.00001 0.00015 -0.00027 -0.00012 2.06925 D41 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D42 2.10465 -0.00005 -0.00007 -0.00031 -0.00038 2.10427 D43 -2.10919 -0.00004 0.00009 -0.00057 -0.00049 -2.10968 D44 -3.07877 0.00003 0.00013 0.00031 0.00044 -3.07833 D45 1.04016 -0.00004 0.00002 -0.00051 -0.00049 1.03967 D46 -1.04119 -0.00004 0.00005 -0.00034 -0.00029 -1.04148 D47 1.16695 0.00008 0.00011 0.00066 0.00077 1.16772 D48 -0.99730 0.00000 -0.00001 -0.00015 -0.00016 -0.99746 D49 -3.07865 0.00000 0.00003 0.00001 0.00004 -3.07861 D50 -0.95596 0.00009 0.00009 0.00085 0.00094 -0.95502 D51 -3.12021 0.00002 -0.00003 0.00003 0.00001 -3.12020 D52 1.08163 0.00002 0.00001 0.00020 0.00021 1.08184 D53 3.09197 0.00004 -0.00026 0.00170 0.00144 3.09341 D54 0.94506 0.00001 -0.00005 0.00049 0.00043 0.94549 D55 -1.09935 0.00005 -0.00002 0.00184 0.00182 -1.09753 D56 1.06323 0.00004 -0.00023 0.00132 0.00108 1.06432 D57 -1.08368 0.00001 -0.00002 0.00010 0.00008 -1.08360 D58 -3.12809 0.00005 0.00001 0.00146 0.00147 -3.12662 D59 -1.03263 0.00003 -0.00018 0.00143 0.00125 -1.03137 D60 3.10365 0.00000 0.00003 0.00021 0.00025 3.10390 D61 1.05924 0.00004 0.00007 0.00157 0.00163 1.06087 D62 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D63 2.11872 0.00010 -0.00022 0.00141 0.00119 2.11991 D64 -2.14151 0.00023 0.00004 0.00251 0.00255 -2.13896 D65 -2.11868 -0.00010 0.00022 -0.00142 -0.00121 -2.11988 D66 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 D67 2.02298 0.00013 0.00026 0.00109 0.00136 2.02433 D68 2.14156 -0.00023 -0.00004 -0.00253 -0.00257 2.13899 D69 -2.02292 -0.00013 -0.00026 -0.00111 -0.00138 -2.02430 D70 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 D71 1.85751 -0.00004 -0.00001 0.00191 0.00190 1.85942 D72 -2.31329 -0.00001 -0.00001 0.00225 0.00224 -2.31105 D73 -0.23318 0.00004 -0.00003 0.00330 0.00327 -0.22991 D74 -1.85756 0.00004 0.00001 -0.00189 -0.00188 -1.85945 D75 0.23313 -0.00004 0.00003 -0.00328 -0.00325 0.22988 D76 2.31325 0.00001 0.00001 -0.00223 -0.00223 2.31102 D77 0.38947 -0.00005 0.00008 -0.00554 -0.00547 0.38400 D78 -1.72386 -0.00001 -0.00016 -0.00564 -0.00579 -1.72965 D79 2.44927 -0.00016 0.00037 -0.00675 -0.00638 2.44289 D80 -0.38945 0.00005 -0.00008 0.00554 0.00546 -0.38399 D81 1.72388 0.00001 0.00016 0.00562 0.00578 1.72967 D82 -2.44924 0.00016 -0.00037 0.00674 0.00637 -2.44288 Item Value Threshold Converged? Maximum Force 0.000387 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.005834 0.001800 NO RMS Displacement 0.001260 0.001200 NO Predicted change in Energy=-5.023787D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.627456 -0.669426 1.487264 2 1 0 -0.558908 -1.277546 2.385203 3 6 0 -0.627364 0.669344 1.487336 4 1 0 -0.558734 1.277357 2.385341 5 6 0 -0.732190 -1.294627 0.115608 6 1 0 -0.713349 -2.387882 0.149852 7 6 0 -2.038453 0.778228 -0.556792 8 1 0 -2.103509 1.168585 -1.580385 9 1 0 -2.902978 1.169797 -0.012408 10 6 0 -2.038554 -0.777898 -0.556883 11 1 0 -2.903138 -1.169418 -0.012556 12 1 0 -2.103649 -1.168126 -1.580523 13 6 0 -0.732015 1.294707 0.115748 14 1 0 -0.713025 2.387956 0.150109 15 6 0 0.434969 0.776978 -0.761862 16 1 0 0.337829 1.188134 -1.774318 17 6 0 0.434868 -0.776960 -0.761937 18 1 0 0.337693 -1.188005 -1.774435 19 8 0 1.724959 1.143202 -0.279472 20 8 0 1.724804 -1.143399 -0.279558 21 6 0 2.341783 -0.000162 0.276868 22 1 0 2.239553 -0.000198 1.372062 23 1 0 3.402819 -0.000222 -0.001010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086647 0.000000 3 C 1.338770 2.145048 0.000000 4 H 2.145048 2.554903 1.086647 0.000000 5 C 1.511054 2.276264 2.397875 3.434657 0.000000 6 H 2.179252 2.500698 3.338097 4.295962 1.093954 7 C 2.874853 3.882086 2.486259 3.330892 2.540703 8 H 3.868784 4.908690 3.440808 4.257364 3.290034 9 H 3.287820 4.151227 2.770940 3.355033 3.286654 10 C 2.486262 3.330896 2.874856 3.882090 1.557511 11 H 2.770953 3.355049 3.287836 4.151246 2.178329 12 H 3.440809 4.257368 3.868782 4.908689 2.184895 13 C 2.397876 3.434658 1.511054 2.276264 2.589334 14 H 3.338097 4.295963 2.179252 2.500699 3.682794 15 C 2.877394 3.887528 2.489784 3.338069 2.534513 16 H 3.875593 4.917857 3.440803 4.256119 3.298615 17 C 2.489779 3.338063 2.877388 3.887521 1.549222 18 H 3.440802 4.256113 3.875594 4.917858 2.174461 19 O 3.455551 4.263397 2.979861 3.512047 3.483773 20 O 2.979838 3.512020 3.455524 4.263366 2.493160 21 C 3.275569 3.806677 3.275561 3.806666 3.339304 22 H 2.946333 3.238743 2.946318 3.238718 3.476417 23 H 4.348092 4.798004 4.348088 4.797998 4.334441 6 7 8 9 10 6 H 0.000000 7 C 3.504211 0.000000 8 H 4.192221 1.097431 0.000000 9 H 4.180656 1.094114 1.760030 0.000000 10 C 2.201747 1.556126 2.200130 2.199363 0.000000 11 H 2.511216 2.199363 2.926389 2.339214 1.094114 12 H 2.532773 2.200130 2.336710 2.926396 1.097431 13 C 3.682794 1.557511 2.184896 2.178327 2.540703 14 H 4.775838 2.201747 2.532770 2.511219 3.504211 15 C 3.488007 2.481908 2.695776 3.443527 2.928817 16 H 4.194674 2.701315 2.449106 3.688834 3.315814 17 C 2.178263 2.928824 3.301267 3.936099 2.481907 18 H 2.499455 3.315840 3.398623 4.377890 2.701327 19 O 4.312565 3.791224 4.043537 4.635713 4.234573 20 O 2.770870 4.234573 4.657617 5.180600 3.791222 21 C 3.879583 4.526294 4.957416 5.381450 4.526297 22 H 3.989293 4.756864 5.380073 5.452639 4.756873 23 H 4.760936 5.524700 5.846382 6.413436 5.524700 11 12 13 14 15 11 H 0.000000 12 H 1.760030 0.000000 13 C 3.286662 3.290025 0.000000 14 H 4.180665 4.192212 1.093954 0.000000 15 C 3.936098 3.301245 1.549223 2.178263 0.000000 16 H 4.377867 3.398577 2.174459 2.499457 1.097066 17 C 3.443527 2.695768 2.534513 3.488006 1.553939 18 H 3.688841 2.449112 3.298625 4.194684 2.212674 19 O 5.180611 4.657597 2.493165 2.770869 1.425095 20 O 4.635711 4.043535 3.483760 4.312550 2.363078 21 C 5.381460 4.957409 3.339293 3.879565 2.306262 22 H 5.452661 5.380076 3.476395 3.989256 2.900717 23 H 6.413442 5.846371 4.334435 4.760925 3.160866 16 17 18 19 20 16 H 0.000000 17 C 2.212674 0.000000 18 H 2.376139 1.097066 0.000000 19 O 2.039783 2.363077 3.097410 0.000000 20 O 3.097427 1.425097 2.039785 2.286601 0.000000 21 C 3.104069 2.306264 3.104061 1.413247 1.413246 22 H 3.863728 2.900724 3.863729 2.073580 2.073577 23 H 3.735101 3.160864 3.735085 2.049433 2.049433 21 22 23 21 C 0.000000 22 H 1.099955 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 -0.633716 -0.669406 1.480105 2 1 0 -0.570042 -1.277485 2.378430 3 6 0 -0.633710 0.669364 1.480124 4 1 0 -0.570031 1.277417 2.378466 5 6 0 -0.730907 -1.294668 0.107923 6 1 0 -0.712184 -2.387921 0.142313 7 6 0 -2.033604 0.778077 -0.571696 8 1 0 -2.093085 1.168388 -1.595646 9 1 0 -2.901119 1.169612 -0.032065 10 6 0 -2.033606 -0.778050 -0.571725 11 1 0 -2.901129 -1.169603 -0.032119 12 1 0 -2.093076 -1.168323 -1.595690 13 6 0 -0.730897 1.294666 0.107959 14 1 0 -0.712164 2.387917 0.142379 15 6 0 0.440902 0.776976 -0.763234 16 1 0 0.349275 1.188085 -1.776223 17 6 0 0.440901 -0.776963 -0.763247 18 1 0 0.349291 -1.188054 -1.776245 19 8 0 1.728212 1.143301 -0.273810 20 8 0 1.728202 -1.143300 -0.273805 21 6 0 2.342056 -0.000001 0.285941 22 1 0 2.233837 0.000000 1.380559 23 1 0 3.404596 -0.000005 0.013870 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0400946 1.1622051 1.0594418 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 674.9025145802 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: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX2\ENDO PRODUCT 631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000005 -0.000432 0.000000 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 0.000023708 0.000096334 0.000004653 2 1 0.000011881 -0.000044692 -0.000011824 3 6 0.000023833 -0.000096248 0.000004640 4 1 0.000011951 0.000044681 -0.000011855 5 6 -0.000077255 -0.000026336 -0.000001089 6 1 0.000004587 0.000022515 -0.000017121 7 6 0.000059532 -0.000033549 0.000040652 8 1 -0.000010088 0.000025587 0.000014116 9 1 0.000006691 0.000023010 -0.000016539 10 6 0.000059263 0.000033642 0.000040391 11 1 0.000006748 -0.000023077 -0.000016405 12 1 -0.000010125 -0.000025610 0.000014161 13 6 -0.000077064 0.000026386 -0.000001107 14 1 0.000004511 -0.000022482 -0.000017084 15 6 -0.000024968 -0.000053106 -0.000167748 16 1 0.000002301 -0.000042702 0.000022104 17 6 -0.000023992 0.000052611 -0.000167451 18 1 0.000002108 0.000042630 0.000022082 19 8 -0.000127053 0.000131454 0.000147167 20 8 -0.000127821 -0.000131570 0.000146176 21 6 0.000417120 0.000000283 0.000185982 22 1 -0.000073784 0.000000166 -0.000135399 23 1 -0.000082083 0.000000071 -0.000078502 ------------------------------------------------------------------- Cartesian Forces: Max 0.000417120 RMS 0.000083264 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000134057 RMS 0.000032583 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 5.4744D-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 0.01163 0.01620 Eigenvalues --- 0.01838 0.01963 0.02958 0.03160 0.03710 Eigenvalues --- 0.04255 0.04476 0.04615 0.04852 0.04891 Eigenvalues --- 0.04943 0.05015 0.05470 0.06535 0.06675 Eigenvalues --- 0.07456 0.07566 0.07740 0.07889 0.08383 Eigenvalues --- 0.08478 0.08779 0.09215 0.10139 0.10351 Eigenvalues --- 0.11746 0.12151 0.12552 0.15301 0.16000 Eigenvalues --- 0.16852 0.18523 0.21832 0.23903 0.24230 Eigenvalues --- 0.25538 0.25940 0.27246 0.28067 0.28840 Eigenvalues --- 0.29994 0.32701 0.32906 0.33020 0.33086 Eigenvalues --- 0.33194 0.33200 0.33362 0.33380 0.33874 Eigenvalues --- 0.34493 0.35558 0.35918 0.36216 0.37137 Eigenvalues --- 0.39084 0.39444 0.52168 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-5.39064244D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.39465 -0.35444 -0.06366 0.02345 Iteration 1 RMS(Cart)= 0.00121348 RMS(Int)= 0.00000255 Iteration 2 RMS(Cart)= 0.00000262 RMS(Int)= 0.00000164 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000164 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05347 0.00002 -0.00017 0.00012 -0.00005 2.05342 R2 2.52991 -0.00004 0.00003 0.00002 0.00005 2.52996 R3 2.85548 0.00000 -0.00028 0.00009 -0.00020 2.85528 R4 2.05347 0.00002 -0.00017 0.00012 -0.00005 2.05342 R5 2.85548 0.00000 -0.00028 0.00009 -0.00020 2.85528 R6 2.06727 -0.00002 0.00019 -0.00012 0.00006 2.06733 R7 2.94327 -0.00007 -0.00004 -0.00032 -0.00036 2.94291 R8 2.92761 -0.00001 0.00023 -0.00003 0.00020 2.92780 R9 2.07384 0.00000 0.00008 -0.00005 0.00003 2.07388 R10 2.06758 -0.00001 0.00020 -0.00013 0.00008 2.06765 R11 2.94065 0.00001 -0.00025 0.00005 -0.00019 2.94046 R12 2.94327 -0.00007 -0.00004 -0.00032 -0.00036 2.94291 R13 2.06758 -0.00001 0.00020 -0.00012 0.00008 2.06765 R14 2.07384 0.00000 0.00008 -0.00005 0.00003 2.07388 R15 2.06727 -0.00002 0.00019 -0.00012 0.00006 2.06733 R16 2.92761 -0.00001 0.00023 -0.00003 0.00019 2.92780 R17 2.07315 -0.00004 0.00019 -0.00016 0.00003 2.07318 R18 2.93652 -0.00006 0.00076 -0.00056 0.00020 2.93672 R19 2.69304 0.00006 -0.00030 0.00003 -0.00027 2.69277 R20 2.07315 -0.00004 0.00019 -0.00016 0.00003 2.07318 R21 2.69304 0.00006 -0.00031 0.00003 -0.00027 2.69277 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 2.16468 0.00004 0.00001 0.00015 0.00017 2.16484 A2 2.12108 -0.00004 -0.00007 -0.00010 -0.00017 2.12091 A3 1.99743 0.00000 0.00006 -0.00005 0.00000 1.99743 A4 2.16468 0.00004 0.00001 0.00015 0.00017 2.16484 A5 1.99743 0.00000 0.00006 -0.00005 0.00000 1.99743 A6 2.12108 -0.00004 -0.00007 -0.00010 -0.00017 2.12091 A7 1.96479 0.00001 0.00005 0.00014 0.00019 1.96498 A8 1.88894 0.00001 0.00022 0.00015 0.00037 1.88932 A9 1.90045 -0.00003 -0.00029 -0.00031 -0.00061 1.89985 A10 1.93854 0.00000 -0.00001 -0.00002 -0.00003 1.93851 A11 1.91632 0.00000 -0.00008 -0.00012 -0.00020 1.91612 A12 1.85086 0.00002 0.00010 0.00017 0.00027 1.85113 A13 1.86496 -0.00001 -0.00016 -0.00012 -0.00028 1.86468 A14 1.93440 0.00001 0.00007 0.00017 0.00024 1.93463 A15 1.91190 -0.00001 0.00016 -0.00026 -0.00010 1.91180 A16 1.93678 0.00002 -0.00013 0.00028 0.00015 1.93693 A17 1.90632 -0.00001 0.00000 -0.00008 -0.00008 1.90623 A18 1.90889 0.00000 0.00007 0.00000 0.00006 1.90895 A19 1.90889 0.00000 0.00007 0.00000 0.00006 1.90895 A20 1.90632 -0.00001 0.00000 -0.00008 -0.00009 1.90623 A21 1.91189 -0.00001 0.00016 -0.00026 -0.00010 1.91180 A22 1.93678 0.00002 -0.00012 0.00028 0.00016 1.93693 A23 1.93440 0.00001 0.00007 0.00017 0.00024 1.93463 A24 1.86496 -0.00001 -0.00016 -0.00012 -0.00028 1.86468 A25 1.88894 0.00001 0.00023 0.00015 0.00037 1.88932 A26 1.96479 0.00001 0.00005 0.00014 0.00019 1.96498 A27 1.90046 -0.00003 -0.00029 -0.00032 -0.00061 1.89985 A28 1.93854 0.00000 -0.00001 -0.00002 -0.00003 1.93851 A29 1.85086 0.00002 0.00010 0.00017 0.00027 1.85113 A30 1.91632 0.00000 -0.00008 -0.00012 -0.00020 1.91612 A31 1.90800 0.00003 0.00047 0.00003 0.00050 1.90850 A32 1.91152 0.00000 -0.00015 0.00007 -0.00008 1.91144 A33 1.98693 -0.00007 -0.00070 -0.00047 -0.00117 1.98576 A34 1.95490 -0.00002 0.00031 -0.00039 -0.00007 1.95482 A35 1.87154 0.00003 0.00003 0.00058 0.00061 1.87215 A36 1.83077 0.00003 0.00003 0.00016 0.00019 1.83096 A37 1.91152 0.00000 -0.00015 0.00007 -0.00008 1.91144 A38 1.90801 0.00003 0.00047 0.00003 0.00050 1.90850 A39 1.98692 -0.00007 -0.00070 -0.00047 -0.00117 1.98575 A40 1.95490 -0.00002 0.00031 -0.00039 -0.00007 1.95482 A41 1.83077 0.00003 0.00003 0.00016 0.00018 1.83096 A42 1.87154 0.00003 0.00003 0.00059 0.00061 1.87215 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 -0.00061 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14154 0.00000 -0.00003 -0.00058 -0.00061 3.14093 D3 -3.14154 0.00000 0.00003 0.00058 0.00061 -3.14093 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.01603 0.00000 0.00014 0.00046 0.00060 -0.01544 D6 2.13334 0.00000 0.00032 0.00063 0.00095 2.13429 D7 -2.14532 0.00002 0.00041 0.00074 0.00115 -2.14417 D8 3.12550 0.00000 0.00011 -0.00010 0.00001 3.12551 D9 -1.00831 0.00001 0.00029 0.00007 0.00036 -1.00795 D10 0.99622 0.00002 0.00038 0.00018 0.00056 0.99678 D11 1.00831 -0.00001 -0.00029 -0.00007 -0.00036 1.00795 D12 -3.12551 0.00000 -0.00011 0.00010 -0.00001 -3.12552 D13 -0.99622 -0.00002 -0.00038 -0.00018 -0.00056 -0.99678 D14 -2.13333 0.00000 -0.00032 -0.00063 -0.00095 -2.13429 D15 0.01604 0.00000 -0.00014 -0.00046 -0.00060 0.01544 D16 2.14532 -0.00002 -0.00041 -0.00074 -0.00115 2.14417 D17 0.95500 -0.00001 -0.00026 -0.00003 -0.00029 0.95471 D18 -1.16774 -0.00002 -0.00015 -0.00032 -0.00046 -1.16820 D19 3.07832 0.00000 -0.00004 0.00001 -0.00002 3.07830 D20 3.12019 0.00001 -0.00005 0.00023 0.00019 3.12038 D21 0.99745 -0.00001 0.00007 -0.00006 0.00001 0.99746 D22 -1.03968 0.00002 0.00018 0.00028 0.00046 -1.03922 D23 -1.08185 0.00001 -0.00008 0.00018 0.00010 -1.08175 D24 3.07860 0.00000 0.00003 -0.00011 -0.00008 3.07852 D25 1.04147 0.00002 0.00014 0.00022 0.00036 1.04183 D26 -0.94551 -0.00002 -0.00023 -0.00023 -0.00046 -0.94597 D27 -3.09343 -0.00001 -0.00083 0.00019 -0.00064 -3.09406 D28 1.09751 -0.00002 -0.00073 -0.00027 -0.00100 1.09651 D29 -3.10391 -0.00001 -0.00005 -0.00012 -0.00017 -3.10408 D30 1.03136 0.00000 -0.00065 0.00030 -0.00035 1.03101 D31 -1.06089 0.00000 -0.00056 -0.00016 -0.00072 -1.06161 D32 1.08358 -0.00001 -0.00006 -0.00012 -0.00018 1.08341 D33 -1.06433 0.00000 -0.00065 0.00030 -0.00036 -1.06469 D34 3.12660 -0.00001 -0.00056 -0.00016 -0.00073 3.12588 D35 2.10970 0.00000 0.00028 -0.00022 0.00006 2.10976 D36 -2.06922 0.00000 0.00024 -0.00015 0.00009 -2.06913 D37 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 D38 -2.10425 0.00000 0.00004 -0.00008 -0.00004 -2.10429 D39 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 D40 2.06925 0.00000 -0.00025 0.00014 -0.00011 2.06914 D41 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 D42 2.10427 0.00000 -0.00004 0.00007 0.00002 2.10430 D43 -2.10968 0.00000 -0.00029 0.00021 -0.00007 -2.10975 D44 -3.07833 0.00000 0.00004 -0.00001 0.00003 -3.07830 D45 1.03967 -0.00002 -0.00017 -0.00027 -0.00045 1.03922 D46 -1.04148 -0.00002 -0.00014 -0.00022 -0.00035 -1.04183 D47 1.16772 0.00002 0.00015 0.00033 0.00047 1.16820 D48 -0.99746 0.00001 -0.00006 0.00006 0.00000 -0.99747 D49 -3.07861 0.00000 -0.00003 0.00012 0.00009 -3.07852 D50 -0.95502 0.00001 0.00026 0.00003 0.00030 -0.95472 D51 -3.12020 -0.00001 0.00005 -0.00023 -0.00018 -3.12038 D52 1.08184 -0.00001 0.00009 -0.00017 -0.00009 1.08175 D53 3.09341 0.00001 0.00083 -0.00018 0.00065 3.09406 D54 0.94549 0.00002 0.00023 0.00023 0.00047 0.94596 D55 -1.09753 0.00002 0.00074 0.00028 0.00101 -1.09652 D56 1.06432 0.00000 0.00066 -0.00029 0.00037 1.06469 D57 -1.08360 0.00001 0.00006 0.00013 0.00019 -1.08341 D58 -3.12662 0.00001 0.00056 0.00017 0.00073 -3.12589 D59 -1.03137 0.00000 0.00065 -0.00029 0.00036 -1.03101 D60 3.10390 0.00001 0.00006 0.00012 0.00018 3.10407 D61 1.06087 0.00000 0.00056 0.00016 0.00072 1.06160 D62 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 D63 2.11991 0.00002 0.00069 -0.00017 0.00052 2.12043 D64 -2.13896 0.00006 0.00089 0.00042 0.00132 -2.13764 D65 -2.11988 -0.00002 -0.00070 0.00016 -0.00054 -2.12042 D66 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D67 2.02433 0.00004 0.00020 0.00059 0.00079 2.02512 D68 2.13899 -0.00006 -0.00090 -0.00043 -0.00133 2.13766 D69 -2.02430 -0.00004 -0.00021 -0.00060 -0.00081 -2.02511 D70 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D71 1.85942 0.00002 0.00094 0.00204 0.00299 1.86240 D72 -2.31105 0.00003 0.00111 0.00220 0.00331 -2.30774 D73 -0.22991 0.00003 0.00150 0.00211 0.00361 -0.22630 D74 -1.85945 -0.00002 -0.00093 -0.00203 -0.00297 -1.86241 D75 0.22988 -0.00003 -0.00149 -0.00210 -0.00359 0.22628 D76 2.31102 -0.00003 -0.00110 -0.00219 -0.00329 2.30773 D77 0.38400 -0.00007 -0.00255 -0.00363 -0.00618 0.37782 D78 -1.72965 0.00003 -0.00241 -0.00258 -0.00499 -1.73464 D79 2.44289 -0.00007 -0.00320 -0.00274 -0.00594 2.43695 D80 -0.38399 0.00007 0.00255 0.00362 0.00617 -0.37782 D81 1.72967 -0.00003 0.00240 0.00258 0.00498 1.73465 D82 -2.44288 0.00007 0.00320 0.00273 0.00593 -2.43694 Item Value Threshold Converged? Maximum Force 0.000134 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.008278 0.001800 NO RMS Displacement 0.001213 0.001200 NO Predicted change in Energy=-1.510844D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.627803 -0.669438 1.487061 2 1 0 -0.558466 -1.277693 2.384818 3 6 0 -0.627713 0.669359 1.487133 4 1 0 -0.558295 1.277509 2.384955 5 6 0 -0.732914 -1.294602 0.115532 6 1 0 -0.714088 -2.387897 0.149567 7 6 0 -2.038820 0.778176 -0.557105 8 1 0 -2.103676 1.168777 -1.580637 9 1 0 -2.903486 1.169920 -0.012985 10 6 0 -2.038923 -0.777849 -0.557191 11 1 0 -2.903641 -1.169539 -0.013117 12 1 0 -2.103826 -1.168328 -1.580765 13 6 0 -0.732742 1.294684 0.115672 14 1 0 -0.713770 2.387973 0.149823 15 6 0 0.434853 0.777033 -0.761351 16 1 0 0.338826 1.188122 -1.773957 17 6 0 0.434752 -0.777012 -0.761432 18 1 0 0.338677 -1.187983 -1.774082 19 8 0 1.723732 1.143473 -0.276582 20 8 0 1.723580 -1.143669 -0.276691 21 6 0 2.342937 -0.000164 0.277124 22 1 0 2.243934 -0.000209 1.372486 23 1 0 3.402829 -0.000221 -0.005025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086623 0.000000 3 C 1.338798 2.145145 0.000000 4 H 2.145145 2.555202 1.086623 0.000000 5 C 1.510950 2.276044 2.397812 3.434607 0.000000 6 H 2.179320 2.500623 3.338167 4.296095 1.093986 7 C 2.874922 3.882391 2.486358 3.331217 2.540520 8 H 3.868851 4.908943 3.440799 4.257457 3.290017 9 H 3.288178 4.152034 2.771292 3.355833 3.286604 10 C 2.486359 3.331218 2.874924 3.882393 1.557321 11 H 2.771295 3.355836 3.288184 4.152041 2.178130 12 H 3.440799 4.257458 3.868851 4.908944 2.184668 13 C 2.397812 3.434607 1.510950 2.276043 2.589287 14 H 3.338167 4.296095 2.179320 2.500624 3.682784 15 C 2.876956 3.886768 2.489241 3.337074 2.534616 16 H 3.875454 4.917397 3.440643 4.255511 3.298896 17 C 2.489240 3.337072 2.876954 3.886766 1.549326 18 H 3.440643 4.255509 3.875455 4.917397 2.174929 19 O 3.453521 4.260696 2.977376 3.508475 3.483257 20 O 2.977368 3.508465 3.453509 4.260682 2.492184 21 C 3.276763 3.806914 3.276758 3.806908 3.341039 22 H 2.950910 3.241949 2.950902 3.241935 3.480950 23 H 4.349732 4.799495 4.349729 4.799490 4.335243 6 7 8 9 10 6 H 0.000000 7 C 3.504043 0.000000 8 H 4.192193 1.097448 0.000000 9 H 4.180664 1.094155 1.759894 0.000000 10 C 2.201579 1.556025 2.200224 2.199416 0.000000 11 H 2.510977 2.199417 2.926565 2.339460 1.094155 12 H 2.532345 2.200224 2.337105 2.926567 1.097448 13 C 3.682784 1.557322 2.184668 2.178129 2.540521 14 H 4.775869 2.201579 2.532344 2.510979 3.504044 15 C 3.488067 2.482092 2.696076 3.443678 2.928977 16 H 4.194816 2.702219 2.450217 3.689707 3.316512 17 C 2.178233 2.928979 3.301637 3.936311 2.482092 18 H 2.499706 3.316520 3.399533 4.378674 2.702224 19 O 4.312208 3.790638 4.043544 4.634795 4.234122 20 O 2.769841 4.234121 4.657850 5.179959 3.790638 21 C 3.881100 4.527864 4.958837 5.383141 4.527866 22 H 3.993304 4.761427 5.384159 5.457532 4.761433 23 H 4.761712 5.524694 5.845571 6.413961 5.524695 11 12 13 14 15 11 H 0.000000 12 H 1.759894 0.000000 13 C 3.286608 3.290016 0.000000 14 H 4.180667 4.192192 1.093986 0.000000 15 C 3.936311 3.301631 1.549326 2.178233 0.000000 16 H 4.378666 3.399519 2.174928 2.499706 1.097081 17 C 3.443679 2.696074 2.534616 3.488067 1.554044 18 H 3.689711 2.450221 3.298900 4.194819 2.212726 19 O 5.179964 4.657846 2.492186 2.769841 1.424952 20 O 4.634794 4.043545 3.483250 4.312201 2.363220 21 C 5.383146 4.958837 3.341033 3.881090 2.307217 22 H 5.457542 5.384163 3.480938 3.993285 2.903470 23 H 6.413965 5.845570 4.335239 4.761705 3.159910 16 17 18 19 20 16 H 0.000000 17 C 2.212727 0.000000 18 H 2.376104 1.097081 0.000000 19 O 2.040120 2.363220 3.097833 0.000000 20 O 3.097838 1.424952 2.040122 2.287142 0.000000 21 C 3.104098 2.307219 3.104097 1.413475 1.413477 22 H 3.865446 2.903475 3.865449 2.073172 2.073174 23 H 3.732211 3.159911 3.732207 2.049670 2.049672 21 22 23 21 C 0.000000 22 H 1.099827 0.000000 23 H 1.096804 1.800159 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 -0.632572 -0.669406 1.479907 2 1 0 -0.567405 -1.277613 2.378009 3 6 0 -0.632568 0.669392 1.479914 4 1 0 -0.567398 1.277589 2.378021 5 6 0 -0.731214 -1.294644 0.107931 6 1 0 -0.712478 -2.387935 0.142107 7 6 0 -2.034086 0.778019 -0.570921 8 1 0 -2.094169 1.168565 -1.594765 9 1 0 -2.901317 1.169734 -0.030879 10 6 0 -2.034089 -0.778006 -0.570931 11 1 0 -2.901323 -1.169726 -0.030897 12 1 0 -2.094170 -1.168540 -1.594779 13 6 0 -0.731208 1.294643 0.107944 14 1 0 -0.712466 2.387934 0.142131 15 6 0 0.440518 0.777024 -0.763571 16 1 0 0.349211 1.188057 -1.776637 17 6 0 0.440516 -0.777021 -0.763576 18 1 0 0.349214 -1.188047 -1.776645 19 8 0 1.727087 1.143570 -0.272785 20 8 0 1.727081 -1.143572 -0.272782 21 6 0 2.343763 -0.000001 0.283873 22 1 0 2.239627 0.000002 1.378759 23 1 0 3.404966 -0.000003 0.006695 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0404764 1.1623276 1.0593464 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 674.9088192446 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: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX2\ENDO PRODUCT 631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000004 -0.000233 0.000000 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 0.000014604 0.000121887 0.000036620 2 1 0.000004107 -0.000033661 0.000013921 3 6 0.000014496 -0.000121981 0.000036634 4 1 0.000004128 0.000033646 0.000013929 5 6 -0.000010821 -0.000040684 -0.000100920 6 1 0.000003034 0.000043126 0.000003964 7 6 -0.000019445 0.000026267 0.000028110 8 1 -0.000003067 -0.000002602 0.000007303 9 1 0.000014805 -0.000007297 -0.000019114 10 6 -0.000019368 -0.000026277 0.000028041 11 1 0.000014835 0.000007376 -0.000019093 12 1 -0.000003083 0.000002655 0.000007300 13 6 -0.000010873 0.000040730 -0.000101105 14 1 0.000003003 -0.000043145 0.000003954 15 6 -0.000045779 -0.000166748 -0.000033433 16 1 -0.000001648 -0.000024944 0.000025815 17 6 -0.000045325 0.000167049 -0.000033032 18 1 -0.000001610 0.000024888 0.000025886 19 8 0.000065147 0.000092667 0.000070958 20 8 0.000065597 -0.000092241 0.000071202 21 6 -0.000025256 -0.000000445 -0.000002332 22 1 0.000026999 -0.000000180 -0.000056514 23 1 -0.000044480 -0.000000085 -0.000008094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000167049 RMS 0.000050418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000111071 RMS 0.000021273 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 5.1361D-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 0.01620 Eigenvalues --- 0.01839 0.01963 0.03039 0.03160 0.03710 Eigenvalues --- 0.04255 0.04474 0.04638 0.04842 0.04894 Eigenvalues --- 0.04943 0.05013 0.05511 0.06535 0.06881 Eigenvalues --- 0.07491 0.07567 0.07741 0.07925 0.08388 Eigenvalues --- 0.08441 0.08791 0.09271 0.10145 0.10578 Eigenvalues --- 0.11747 0.12150 0.12699 0.15076 0.16000 Eigenvalues --- 0.16846 0.18526 0.21793 0.24099 0.24229 Eigenvalues --- 0.25538 0.25926 0.27386 0.28067 0.28677 Eigenvalues --- 0.30306 0.32832 0.32906 0.33020 0.33156 Eigenvalues --- 0.33194 0.33212 0.33380 0.33385 0.33901 Eigenvalues --- 0.34226 0.35738 0.35931 0.36216 0.37036 Eigenvalues --- 0.39095 0.39571 0.52354 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.56498658D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.35068 -0.40375 0.04018 0.01291 -0.00003 Iteration 1 RMS(Cart)= 0.00072138 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 2.05342 0.00003 0.00001 0.00004 0.00005 2.05347 R2 2.52996 -0.00008 -0.00001 -0.00009 -0.00009 2.52987 R3 2.85528 0.00005 -0.00001 0.00015 0.00014 2.85542 R4 2.05342 0.00003 0.00001 0.00004 0.00005 2.05347 R5 2.85528 0.00005 -0.00001 0.00015 0.00014 2.85542 R6 2.06733 -0.00004 -0.00001 -0.00007 -0.00008 2.06725 R7 2.94291 -0.00001 -0.00013 0.00003 -0.00010 2.94281 R8 2.92780 -0.00002 0.00002 -0.00003 -0.00001 2.92779 R9 2.07388 -0.00001 0.00000 0.00000 0.00000 2.07388 R10 2.06765 -0.00002 0.00000 -0.00004 -0.00003 2.06762 R11 2.94046 -0.00001 -0.00004 -0.00004 -0.00009 2.94037 R12 2.94291 -0.00001 -0.00013 0.00003 -0.00010 2.94281 R13 2.06765 -0.00002 0.00000 -0.00004 -0.00003 2.06762 R14 2.07388 -0.00001 0.00000 0.00000 0.00000 2.07388 R15 2.06733 -0.00004 -0.00001 -0.00007 -0.00008 2.06725 R16 2.92780 -0.00002 0.00002 -0.00003 -0.00001 2.92779 R17 2.07318 -0.00003 -0.00003 -0.00002 -0.00005 2.07314 R18 2.93672 -0.00011 -0.00006 -0.00039 -0.00045 2.93627 R19 2.69277 0.00007 0.00002 0.00001 0.00003 2.69280 R20 2.07318 -0.00003 -0.00003 -0.00002 -0.00005 2.07314 R21 2.69277 0.00007 0.00002 0.00001 0.00003 2.69280 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 2.07821 R25 2.07266 -0.00004 -0.00006 -0.00003 -0.00009 2.07257 A1 2.16484 0.00002 0.00012 0.00007 0.00019 2.16503 A2 2.12091 -0.00002 -0.00010 -0.00002 -0.00012 2.12079 A3 1.99743 -0.00001 -0.00001 -0.00005 -0.00007 1.99736 A4 2.16484 0.00002 0.00012 0.00007 0.00019 2.16503 A5 1.99743 -0.00001 -0.00001 -0.00005 -0.00007 1.99736 A6 2.12091 -0.00002 -0.00010 -0.00002 -0.00012 2.12079 A7 1.96498 0.00000 0.00005 -0.00010 -0.00005 1.96494 A8 1.88932 0.00001 0.00010 0.00008 0.00017 1.88949 A9 1.89985 -0.00002 -0.00017 -0.00016 -0.00033 1.89952 A10 1.93851 -0.00001 -0.00001 0.00002 0.00001 1.93852 A11 1.91612 0.00000 -0.00006 0.00001 -0.00005 1.91607 A12 1.85113 0.00002 0.00010 0.00016 0.00026 1.85139 A13 1.86468 0.00000 -0.00010 0.00001 -0.00009 1.86458 A14 1.93463 0.00000 0.00008 -0.00009 0.00000 1.93463 A15 1.91180 0.00000 -0.00005 0.00006 0.00001 1.91181 A16 1.93693 0.00001 0.00008 -0.00005 0.00004 1.93697 A17 1.90623 0.00001 -0.00003 0.00012 0.00008 1.90632 A18 1.90895 -0.00001 0.00001 -0.00004 -0.00003 1.90891 A19 1.90895 -0.00001 0.00001 -0.00004 -0.00003 1.90891 A20 1.90623 0.00001 -0.00003 0.00012 0.00008 1.90632 A21 1.91180 0.00000 -0.00005 0.00006 0.00001 1.91181 A22 1.93693 0.00001 0.00008 -0.00005 0.00003 1.93697 A23 1.93463 0.00000 0.00009 -0.00009 0.00000 1.93463 A24 1.86468 0.00000 -0.00010 0.00001 -0.00009 1.86458 A25 1.88932 0.00001 0.00010 0.00008 0.00017 1.88949 A26 1.96498 0.00000 0.00005 -0.00010 -0.00005 1.96494 A27 1.89985 -0.00002 -0.00017 -0.00016 -0.00033 1.89952 A28 1.93851 -0.00001 -0.00001 0.00002 0.00001 1.93852 A29 1.85113 0.00002 0.00010 0.00016 0.00026 1.85139 A30 1.91612 0.00000 -0.00006 0.00001 -0.00005 1.91607 A31 1.90850 0.00000 0.00014 -0.00002 0.00012 1.90861 A32 1.91144 0.00001 -0.00001 0.00003 0.00002 1.91146 A33 1.98576 -0.00002 -0.00034 -0.00009 -0.00043 1.98532 A34 1.95482 -0.00001 -0.00003 -0.00008 -0.00012 1.95471 A35 1.87215 0.00000 0.00016 -0.00002 0.00014 1.87229 A36 1.83096 0.00003 0.00008 0.00019 0.00027 1.83122 A37 1.91144 0.00001 -0.00001 0.00003 0.00002 1.91146 A38 1.90850 0.00000 0.00013 -0.00002 0.00011 1.90861 A39 1.98575 -0.00002 -0.00034 -0.00009 -0.00043 1.98532 A40 1.95482 -0.00001 -0.00003 -0.00008 -0.00012 1.95471 A41 1.83096 0.00003 0.00008 0.00019 0.00027 1.83123 A42 1.87215 0.00000 0.00016 -0.00003 0.00014 1.87229 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14093 0.00000 -0.00020 -0.00002 -0.00021 3.14072 D3 -3.14093 0.00000 0.00020 0.00002 0.00021 -3.14072 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.01544 0.00000 0.00017 -0.00003 0.00014 -0.01529 D6 2.13429 -0.00001 0.00026 -0.00001 0.00025 2.13454 D7 -2.14417 0.00001 0.00034 0.00014 0.00048 -2.14369 D8 3.12551 0.00000 -0.00002 -0.00004 -0.00006 3.12545 D9 -1.00795 -0.00001 0.00007 -0.00003 0.00004 -1.00791 D10 0.99678 0.00001 0.00015 0.00012 0.00027 0.99705 D11 1.00795 0.00001 -0.00007 0.00003 -0.00004 1.00791 D12 -3.12552 0.00000 0.00002 0.00005 0.00006 -3.12545 D13 -0.99678 -0.00001 -0.00015 -0.00012 -0.00027 -0.99705 D14 -2.13429 0.00001 -0.00026 0.00001 -0.00025 -2.13454 D15 0.01544 0.00000 -0.00017 0.00003 -0.00015 0.01529 D16 2.14417 -0.00001 -0.00034 -0.00014 -0.00048 2.14370 D17 0.95471 0.00001 -0.00005 0.00004 -0.00001 0.95471 D18 -1.16820 0.00000 -0.00014 0.00005 -0.00008 -1.16828 D19 3.07830 0.00000 0.00003 -0.00005 -0.00002 3.07828 D20 3.12038 0.00001 0.00007 -0.00002 0.00006 3.12044 D21 0.99746 0.00000 -0.00001 -0.00001 -0.00002 0.99745 D22 -1.03922 0.00000 0.00016 -0.00011 0.00004 -1.03918 D23 -1.08175 0.00002 0.00005 0.00010 0.00015 -1.08160 D24 3.07852 0.00001 -0.00003 0.00011 0.00008 3.07860 D25 1.04183 0.00001 0.00013 0.00001 0.00014 1.04197 D26 -0.94597 -0.00002 -0.00014 -0.00015 -0.00029 -0.94626 D27 -3.09406 -0.00001 -0.00018 -0.00006 -0.00024 -3.09430 D28 1.09651 0.00000 -0.00026 0.00005 -0.00021 1.09630 D29 -3.10408 0.00000 -0.00005 0.00007 0.00002 -3.10406 D30 1.03101 0.00001 -0.00009 0.00016 0.00007 1.03108 D31 -1.06161 0.00002 -0.00017 0.00027 0.00010 -1.06150 D32 1.08341 0.00000 -0.00006 -0.00006 -0.00012 1.08329 D33 -1.06469 0.00001 -0.00010 0.00004 -0.00006 -1.06475 D34 3.12588 0.00002 -0.00018 0.00015 -0.00003 3.12585 D35 2.10976 -0.00001 0.00000 -0.00001 -0.00001 2.10975 D36 -2.06913 0.00000 0.00002 0.00008 0.00009 -2.06904 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 -2.10429 -0.00001 -0.00002 -0.00009 -0.00011 -2.10440 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 2.06914 0.00000 -0.00002 -0.00008 -0.00010 2.06904 D41 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 2.10430 0.00001 0.00001 0.00009 0.00010 2.10440 D43 -2.10975 0.00001 0.00000 0.00001 0.00001 -2.10975 D44 -3.07830 0.00000 -0.00003 0.00005 0.00003 -3.07828 D45 1.03922 0.00000 -0.00015 0.00011 -0.00004 1.03918 D46 -1.04183 -0.00001 -0.00013 -0.00001 -0.00014 -1.04197 D47 1.16820 0.00000 0.00014 -0.00005 0.00009 1.16828 D48 -0.99747 0.00000 0.00001 0.00001 0.00002 -0.99745 D49 -3.07852 -0.00001 0.00004 -0.00011 -0.00008 -3.07860 D50 -0.95472 -0.00001 0.00005 -0.00004 0.00001 -0.95471 D51 -3.12038 -0.00001 -0.00007 0.00002 -0.00006 -3.12044 D52 1.08175 -0.00002 -0.00005 -0.00010 -0.00015 1.08160 D53 3.09406 0.00001 0.00018 0.00006 0.00024 3.09430 D54 0.94596 0.00002 0.00014 0.00016 0.00030 0.94626 D55 -1.09652 0.00000 0.00026 -0.00005 0.00021 -1.09630 D56 1.06469 -0.00001 0.00010 -0.00004 0.00006 1.06475 D57 -1.08341 0.00000 0.00006 0.00006 0.00012 -1.08329 D58 -3.12589 -0.00002 0.00018 -0.00015 0.00004 -3.12585 D59 -1.03101 -0.00001 0.00009 -0.00016 -0.00007 -1.03108 D60 3.10407 0.00000 0.00005 -0.00006 -0.00002 3.10406 D61 1.06160 -0.00002 0.00017 -0.00027 -0.00010 1.06150 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 2.12043 0.00000 0.00014 -0.00006 0.00008 2.12051 D64 -2.13764 0.00001 0.00036 -0.00002 0.00034 -2.13730 D65 -2.12042 0.00000 -0.00015 0.00006 -0.00009 -2.12051 D66 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 D67 2.02512 0.00001 0.00022 0.00004 0.00026 2.02538 D68 2.13766 -0.00001 -0.00037 0.00002 -0.00035 2.13731 D69 -2.02511 -0.00001 -0.00022 -0.00004 -0.00027 -2.02537 D70 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 D71 1.86240 0.00002 0.00085 0.00091 0.00175 1.86416 D72 -2.30774 0.00001 0.00092 0.00081 0.00172 -2.30601 D73 -0.22630 0.00001 0.00099 0.00080 0.00179 -0.22451 D74 -1.86241 -0.00002 -0.00084 -0.00091 -0.00175 -1.86416 D75 0.22628 -0.00001 -0.00099 -0.00079 -0.00178 0.22450 D76 2.30773 -0.00001 -0.00091 -0.00080 -0.00171 2.30601 D77 0.37782 -0.00001 -0.00170 -0.00127 -0.00297 0.37485 D78 -1.73464 -0.00003 -0.00126 -0.00186 -0.00312 -1.73776 D79 2.43695 -0.00001 -0.00161 -0.00147 -0.00308 2.43387 D80 -0.37782 0.00001 0.00170 0.00127 0.00297 -0.37485 D81 1.73465 0.00003 0.00126 0.00186 0.00312 1.73777 D82 -2.43694 0.00001 0.00161 0.00146 0.00307 -2.43387 Item Value Threshold Converged? Maximum Force 0.000111 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.005559 0.001800 NO RMS Displacement 0.000721 0.001200 YES Predicted change in Energy=-3.129774D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.628110 -0.669413 1.487105 2 1 0 -0.558562 -1.277855 2.384752 3 6 0 -0.628023 0.669336 1.487177 4 1 0 -0.558395 1.277673 2.384888 5 6 0 -0.733268 -1.294513 0.115472 6 1 0 -0.714378 -2.387765 0.149477 7 6 0 -2.039063 0.778153 -0.557315 8 1 0 -2.103780 1.168751 -1.580858 9 1 0 -2.903828 1.169927 -0.013412 10 6 0 -2.039165 -0.777826 -0.557399 11 1 0 -2.903981 -1.169546 -0.013537 12 1 0 -2.103933 -1.168307 -1.580983 13 6 0 -0.733099 1.294597 0.115610 14 1 0 -0.714065 2.387842 0.149732 15 6 0 0.434860 0.776915 -0.760896 16 1 0 0.339355 1.187877 -1.773577 17 6 0 0.434760 -0.776891 -0.760978 18 1 0 0.339201 -1.187732 -1.773703 19 8 0 1.723285 1.143728 -0.275151 20 8 0 1.723135 -1.143923 -0.275270 21 6 0 2.343472 -0.000167 0.277071 22 1 0 2.246875 -0.000218 1.372565 23 1 0 3.402664 -0.000222 -0.007517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086650 0.000000 3 C 1.338749 2.145231 0.000000 4 H 2.145231 2.555528 1.086650 0.000000 5 C 1.511022 2.276056 2.397781 3.434672 0.000000 6 H 2.179317 2.500526 3.338078 4.296141 1.093943 7 C 2.875046 3.882629 2.486528 3.331435 2.540411 8 H 3.868959 4.909138 3.440946 4.257607 3.289910 9 H 3.288406 4.152480 2.771579 3.356264 3.286549 10 C 2.486529 3.331435 2.875046 3.882629 1.557269 11 H 2.771578 3.356264 3.288406 4.152481 2.178131 12 H 3.440946 4.257607 3.868959 4.909138 2.184630 13 C 2.397781 3.434672 1.511022 2.276056 2.589110 14 H 3.338078 4.296141 2.179317 2.500526 3.682565 15 C 2.876679 3.886395 2.489001 3.336656 2.534435 16 H 3.875250 4.917091 3.440526 4.255215 3.298680 17 C 2.489001 3.336656 2.876679 3.886395 1.549318 18 H 3.440526 4.255214 3.875250 4.917091 2.174989 19 O 3.452837 4.259809 2.976490 3.507109 3.483139 20 O 2.976488 3.507106 3.452835 4.259806 2.491841 21 C 3.277556 3.807441 3.277555 3.807440 3.341823 22 H 2.954062 3.244589 2.954061 3.244587 3.483782 23 H 4.350730 4.800688 4.350730 4.800688 4.335465 6 7 8 9 10 6 H 0.000000 7 C 3.503909 0.000000 8 H 4.192052 1.097449 0.000000 9 H 4.180597 1.094137 1.759819 0.000000 10 C 2.201508 1.555979 2.200184 2.199387 0.000000 11 H 2.510974 2.199388 2.926508 2.339472 1.094137 12 H 2.532278 2.200184 2.337059 2.926507 1.097449 13 C 3.682565 1.557269 2.184630 2.178131 2.540411 14 H 4.775607 2.201507 2.532278 2.510974 3.503909 15 C 3.487797 2.482286 2.696399 3.443839 2.929067 16 H 4.194484 2.702598 2.450799 3.690086 3.316690 17 C 2.178155 2.929068 3.301804 3.936384 2.482287 18 H 2.499746 3.316692 3.399760 4.378860 2.702600 19 O 4.312070 3.790584 4.043751 4.634584 4.234154 20 O 2.769299 4.234154 4.658144 5.179890 3.790583 21 C 3.881668 4.528642 4.959468 5.384018 4.528642 22 H 3.995665 4.764406 5.386780 5.460761 4.764407 23 H 4.761832 5.524540 5.844898 6.414135 5.524540 11 12 13 14 15 11 H 0.000000 12 H 1.759819 0.000000 13 C 3.286549 3.289911 0.000000 14 H 4.180597 4.192052 1.093943 0.000000 15 C 3.936384 3.301803 1.549318 2.178155 0.000000 16 H 4.378859 3.399758 2.174988 2.499746 1.097057 17 C 3.443840 2.696400 2.534435 3.487797 1.553806 18 H 3.690087 2.450801 3.298680 4.194485 2.212412 19 O 5.179890 4.658144 2.491842 2.769300 1.424969 20 O 4.634583 4.043752 3.483138 4.312069 2.363283 21 C 5.384019 4.959469 3.341821 3.881667 2.307386 22 H 5.460762 5.386781 3.483781 3.995663 2.904994 23 H 6.414135 5.844898 4.335464 4.761832 3.159016 16 17 18 19 20 16 H 0.000000 17 C 2.212413 0.000000 18 H 2.375609 1.097057 0.000000 19 O 2.040219 2.363282 3.097911 0.000000 20 O 3.097913 1.424969 2.040219 2.287651 0.000000 21 C 3.103722 2.307386 3.103722 1.413533 1.413534 22 H 3.866318 2.904994 3.866317 2.073096 2.073096 23 H 3.730203 3.159015 3.730201 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 -0.632219 -0.669376 1.479900 2 1 0 -0.566533 -1.277767 2.377872 3 6 0 -0.632218 0.669372 1.479902 4 1 0 -0.566531 1.277761 2.377876 5 6 0 -0.731376 -1.294555 0.107856 6 1 0 -0.712562 -2.387803 0.142000 7 6 0 -2.034369 0.777991 -0.570707 8 1 0 -2.094664 1.168532 -1.594541 9 1 0 -2.901514 1.169737 -0.030587 10 6 0 -2.034370 -0.777988 -0.570709 11 1 0 -2.901515 -1.169736 -0.030590 12 1 0 -2.094665 -1.168527 -1.594545 13 6 0 -0.731375 1.294555 0.107860 14 1 0 -0.712561 2.387803 0.142006 15 6 0 0.440416 0.776904 -0.763537 16 1 0 0.349284 1.187806 -1.776645 17 6 0 0.440416 -0.776902 -0.763538 18 1 0 0.349286 -1.187803 -1.776647 19 8 0 1.726693 1.143825 -0.272217 20 8 0 1.726692 -1.143826 -0.272217 21 6 0 2.344550 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 1.1622972 1.0592404 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 674.9065882160 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: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX2\ENDO PRODUCT 631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 -0.000089 -0.000001 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 0.000001234 0.000043622 0.000021123 2 1 0.000001156 -0.000010958 0.000005490 3 6 0.000001266 -0.000043646 0.000021134 4 1 0.000001157 0.000010966 0.000005494 5 6 0.000002312 -0.000024192 -0.000058494 6 1 0.000002335 0.000015192 0.000005283 7 6 -0.000011666 0.000031860 0.000011049 8 1 0.000003106 -0.000002651 0.000004465 9 1 0.000009804 -0.000003187 -0.000003601 10 6 -0.000011620 -0.000031912 0.000011067 11 1 0.000009788 0.000003221 -0.000003607 12 1 0.000003125 0.000002669 0.000004468 13 6 0.000002241 0.000024218 -0.000058558 14 1 0.000002360 -0.000015191 0.000005300 15 6 -0.000055678 -0.000082059 -0.000014271 16 1 -0.000008383 -0.000006888 0.000005129 17 6 -0.000055895 0.000081982 -0.000014380 18 1 -0.000008378 0.000006859 0.000005135 19 8 0.000045211 -0.000011769 0.000043617 20 8 0.000045318 0.000012167 0.000043682 21 6 -0.000004909 -0.000000468 -0.000061616 22 1 0.000010186 0.000000077 -0.000002585 23 1 0.000015931 0.000000091 0.000024676 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082059 RMS 0.000026864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000066611 RMS 0.000011585 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= 8.85D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00365 0.00465 0.00626 0.01163 0.01621 Eigenvalues --- 0.01839 0.01963 0.03012 0.03159 0.03710 Eigenvalues --- 0.04255 0.04473 0.04594 0.04838 0.04894 Eigenvalues --- 0.04942 0.05010 0.05543 0.06535 0.06874 Eigenvalues --- 0.07563 0.07568 0.07741 0.07961 0.08391 Eigenvalues --- 0.08442 0.08784 0.09670 0.10147 0.10449 Eigenvalues --- 0.11750 0.12153 0.12470 0.14618 0.16000 Eigenvalues --- 0.16845 0.18528 0.20198 0.24229 0.24778 Eigenvalues --- 0.25538 0.25807 0.27423 0.28066 0.28586 Eigenvalues --- 0.30133 0.32890 0.32906 0.33020 0.33194 Eigenvalues --- 0.33196 0.33230 0.33339 0.33380 0.33903 Eigenvalues --- 0.34498 0.35089 0.35939 0.36216 0.36342 Eigenvalues --- 0.39101 0.39367 0.51258 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-4.17249907D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.12679 -0.02892 -0.18621 0.08256 0.00578 Iteration 1 RMS(Cart)= 0.00014400 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 2.05347 0.00001 0.00003 0.00000 0.00003 2.05350 R2 2.52987 -0.00003 -0.00003 -0.00001 -0.00005 2.52982 R3 2.85542 0.00003 0.00007 0.00005 0.00011 2.85553 R4 2.05347 0.00001 0.00003 0.00000 0.00003 2.05350 R5 2.85542 0.00003 0.00007 0.00005 0.00011 2.85553 R6 2.06725 -0.00001 -0.00004 -0.00001 -0.00005 2.06720 R7 2.94281 -0.00001 -0.00003 -0.00002 -0.00005 2.94276 R8 2.92779 -0.00001 -0.00002 -0.00005 -0.00007 2.92772 R9 2.07388 0.00000 -0.00001 0.00000 -0.00001 2.07387 R10 2.06762 -0.00001 -0.00002 -0.00001 -0.00004 2.06758 R11 2.94037 0.00002 0.00000 0.00008 0.00007 2.94045 R12 2.94281 -0.00001 -0.00003 -0.00002 -0.00005 2.94276 R13 2.06762 -0.00001 -0.00002 -0.00001 -0.00004 2.06758 R14 2.07388 0.00000 -0.00001 0.00000 -0.00001 2.07387 R15 2.06725 -0.00001 -0.00004 -0.00001 -0.00005 2.06720 R16 2.92779 -0.00001 -0.00002 -0.00005 -0.00007 2.92772 R17 2.07314 -0.00001 -0.00004 0.00003 -0.00002 2.07312 R18 2.93627 -0.00007 -0.00021 -0.00013 -0.00034 2.93593 R19 2.69280 0.00006 0.00012 0.00004 0.00016 2.69296 R20 2.07314 -0.00001 -0.00004 0.00003 -0.00002 2.07312 R21 2.69280 0.00006 0.00012 0.00004 0.00016 2.69296 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 2.07821 0.00000 -0.00010 0.00009 -0.00001 2.07820 R25 2.07257 0.00001 -0.00005 0.00008 0.00002 2.07259 A1 2.16503 0.00001 0.00010 -0.00002 0.00008 2.16511 A2 2.12079 0.00000 -0.00007 0.00001 -0.00005 2.12074 A3 1.99736 0.00000 -0.00003 0.00000 -0.00002 1.99734 A4 2.16503 0.00001 0.00010 -0.00002 0.00008 2.16511 A5 1.99736 0.00000 -0.00003 0.00000 -0.00002 1.99734 A6 2.12079 0.00000 -0.00007 0.00001 -0.00005 2.12074 A7 1.96494 0.00000 -0.00002 -0.00003 -0.00005 1.96488 A8 1.88949 0.00000 -0.00001 0.00001 0.00000 1.88949 A9 1.89952 -0.00001 -0.00003 -0.00005 -0.00008 1.89944 A10 1.93852 0.00000 0.00000 0.00004 0.00004 1.93856 A11 1.91607 0.00000 -0.00002 0.00003 0.00001 1.91608 A12 1.85139 0.00000 0.00007 0.00000 0.00008 1.85146 A13 1.86458 0.00000 -0.00003 0.00004 0.00001 1.86460 A14 1.93463 0.00000 0.00001 -0.00002 -0.00001 1.93462 A15 1.91181 0.00000 -0.00002 0.00001 -0.00001 1.91179 A16 1.93697 0.00001 0.00004 0.00000 0.00003 1.93700 A17 1.90632 0.00000 0.00003 -0.00002 0.00000 1.90632 A18 1.90891 -0.00001 -0.00002 0.00000 -0.00002 1.90889 A19 1.90891 -0.00001 -0.00002 0.00000 -0.00002 1.90889 A20 1.90632 0.00000 0.00003 -0.00002 0.00000 1.90632 A21 1.91181 0.00000 -0.00002 0.00001 -0.00001 1.91179 A22 1.93697 0.00001 0.00004 0.00000 0.00003 1.93700 A23 1.93463 0.00000 0.00001 -0.00002 -0.00001 1.93462 A24 1.86458 0.00000 -0.00003 0.00004 0.00001 1.86460 A25 1.88949 0.00000 -0.00001 0.00001 0.00000 1.88949 A26 1.96494 0.00000 -0.00002 -0.00004 -0.00005 1.96488 A27 1.89952 -0.00001 -0.00003 -0.00005 -0.00008 1.89944 A28 1.93852 0.00000 0.00000 0.00004 0.00004 1.93856 A29 1.85139 0.00000 0.00007 0.00000 0.00008 1.85146 A30 1.91607 0.00000 -0.00002 0.00003 0.00001 1.91608 A31 1.90861 -0.00001 0.00000 -0.00003 -0.00003 1.90858 A32 1.91146 0.00001 0.00002 0.00004 0.00005 1.91152 A33 1.98532 0.00000 0.00000 -0.00010 -0.00011 1.98522 A34 1.95471 0.00000 -0.00006 0.00001 -0.00004 1.95466 A35 1.87229 0.00001 -0.00001 0.00008 0.00008 1.87237 A36 1.83122 0.00000 0.00005 0.00000 0.00005 1.83128 A37 1.91146 0.00001 0.00002 0.00004 0.00005 1.91152 A38 1.90861 -0.00001 -0.00001 -0.00003 -0.00003 1.90858 A39 1.98532 0.00000 0.00000 -0.00010 -0.00010 1.98522 A40 1.95471 0.00000 -0.00006 0.00002 -0.00004 1.95466 A41 1.83123 0.00000 0.00006 -0.00001 0.00005 1.83128 A42 1.87229 0.00001 -0.00001 0.00008 0.00007 1.87237 A43 1.89818 0.00001 0.00002 0.00006 0.00007 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14072 0.00000 -0.00008 0.00005 -0.00003 3.14069 D3 -3.14072 0.00000 0.00008 -0.00005 0.00003 -3.14069 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -2.14369 0.00000 0.00010 -0.00007 0.00003 -2.14366 D8 3.12545 -0.00001 -0.00003 -0.00003 -0.00007 3.12538 D9 -1.00791 -0.00001 -0.00005 0.00001 -0.00004 -1.00795 D10 0.99705 -0.00001 0.00002 -0.00001 0.00001 0.99705 D11 1.00791 0.00001 0.00005 -0.00001 0.00004 1.00795 D12 -3.12545 0.00001 0.00004 0.00003 0.00007 -3.12538 D13 -0.99705 0.00001 -0.00002 0.00001 -0.00001 -0.99705 D14 -2.13454 0.00000 -0.00003 0.00005 0.00002 -2.13452 D15 0.01529 0.00000 -0.00004 0.00008 0.00004 0.01533 D16 2.14370 0.00000 -0.00010 0.00007 -0.00003 2.14366 D17 0.95471 0.00001 0.00005 -0.00001 0.00004 0.95475 D18 -1.16828 0.00000 0.00001 0.00001 0.00002 -1.16827 D19 3.07828 0.00000 0.00004 -0.00003 0.00001 3.07828 D20 3.12044 0.00000 0.00003 -0.00002 0.00001 3.12045 D21 0.99745 0.00000 -0.00002 0.00000 -0.00002 0.99743 D22 -1.03918 0.00000 0.00002 -0.00004 -0.00003 -1.03921 D23 -1.08160 0.00001 0.00005 0.00004 0.00009 -1.08150 D24 3.07860 0.00000 0.00000 0.00007 0.00007 3.07867 D25 1.04197 0.00000 0.00004 0.00002 0.00006 1.04203 D26 -0.94626 0.00000 -0.00004 0.00000 -0.00005 -0.94630 D27 -3.09430 0.00000 0.00002 -0.00003 -0.00001 -3.09431 D28 1.09630 0.00000 0.00003 -0.00005 -0.00001 1.09629 D29 -3.10406 0.00000 0.00001 0.00005 0.00006 -3.10400 D30 1.03108 0.00000 0.00007 0.00003 0.00010 1.03118 D31 -1.06150 0.00000 0.00009 0.00001 0.00009 -1.06141 D32 1.08329 0.00000 -0.00003 -0.00002 -0.00004 1.08325 D33 -1.06475 0.00000 0.00004 -0.00004 0.00000 -1.06476 D34 3.12585 0.00000 0.00005 -0.00006 -0.00001 3.12584 D35 2.10975 0.00000 -0.00003 0.00000 -0.00004 2.10971 D36 -2.06904 0.00000 0.00001 -0.00004 -0.00003 -2.06907 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 -2.10440 0.00000 -0.00004 0.00003 -0.00001 -2.10441 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 2.06904 0.00000 -0.00001 0.00004 0.00003 2.06907 D41 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 2.10440 0.00000 0.00004 -0.00003 0.00001 2.10441 D43 -2.10975 0.00000 0.00003 0.00000 0.00004 -2.10971 D44 -3.07828 0.00000 -0.00004 0.00003 -0.00001 -3.07828 D45 1.03918 0.00000 -0.00002 0.00004 0.00003 1.03921 D46 -1.04197 0.00000 -0.00004 -0.00002 -0.00006 -1.04203 D47 1.16828 0.00000 0.00000 -0.00001 -0.00002 1.16827 D48 -0.99745 0.00000 0.00002 0.00000 0.00002 -0.99743 D49 -3.07860 0.00000 0.00000 -0.00007 -0.00007 -3.07867 D50 -0.95471 -0.00001 -0.00005 0.00001 -0.00004 -0.95475 D51 -3.12044 0.00000 -0.00003 0.00002 -0.00001 -3.12045 D52 1.08160 -0.00001 -0.00005 -0.00005 -0.00009 1.08150 D53 3.09430 0.00000 -0.00002 0.00003 0.00001 3.09431 D54 0.94626 0.00000 0.00004 0.00001 0.00005 0.94630 D55 -1.09630 0.00000 -0.00003 0.00005 0.00001 -1.09629 D56 1.06475 0.00000 -0.00004 0.00004 0.00001 1.06476 D57 -1.08329 0.00000 0.00003 0.00002 0.00004 -1.08325 D58 -3.12585 0.00000 -0.00005 0.00006 0.00001 -3.12584 D59 -1.03108 0.00000 -0.00007 -0.00003 -0.00010 -1.03118 D60 3.10406 0.00000 -0.00001 -0.00005 -0.00006 3.10400 D61 1.06150 0.00000 -0.00008 -0.00001 -0.00009 1.06141 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 2.12051 0.00000 -0.00003 0.00000 -0.00003 2.12047 D64 -2.13730 0.00000 -0.00004 0.00010 0.00006 -2.13724 D65 -2.12051 0.00000 0.00003 0.00000 0.00003 -2.12047 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 2.02538 0.00000 0.00000 0.00010 0.00010 2.02547 D68 2.13731 0.00000 0.00004 -0.00010 -0.00007 2.13724 D69 -2.02537 0.00000 0.00000 -0.00010 -0.00010 -2.02547 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 1.86416 0.00001 0.00030 0.00015 0.00045 1.86461 D72 -2.30601 0.00001 0.00029 0.00011 0.00039 -2.30562 D73 -0.22451 0.00000 0.00025 0.00016 0.00041 -0.22410 D74 -1.86416 -0.00001 -0.00030 -0.00015 -0.00045 -1.86461 D75 0.22450 0.00000 -0.00025 -0.00016 -0.00040 0.22410 D76 2.30601 -0.00001 -0.00029 -0.00010 -0.00039 2.30562 D77 0.37485 -0.00001 -0.00042 -0.00027 -0.00069 0.37416 D78 -1.73776 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 1.73777 0.00000 0.00029 0.00028 0.00057 1.73834 D82 -2.43387 -0.00001 0.00035 0.00008 0.00042 -2.43345 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001186 0.001800 YES RMS Displacement 0.000144 0.001200 YES Predicted change in Energy=-4.954621D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0866 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3387 -DE/DX = 0.0 ! ! R3 R(1,5) 1.511 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0866 -DE/DX = 0.0 ! ! R5 R(3,13) 1.511 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0939 -DE/DX = 0.0 ! ! R7 R(5,10) 1.5573 -DE/DX = 0.0 ! ! R8 R(5,17) 1.5493 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0974 -DE/DX = 0.0 ! ! R10 R(7,9) 1.0941 -DE/DX = 0.0 ! ! R11 R(7,10) 1.556 -DE/DX = 0.0 ! ! R12 R(7,13) 1.5573 -DE/DX = 0.0 ! ! R13 R(10,11) 1.0941 -DE/DX = 0.0 ! ! R14 R(10,12) 1.0974 -DE/DX = 0.0 ! ! R15 R(13,14) 1.0939 -DE/DX = 0.0 ! ! R16 R(13,15) 1.5493 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0971 -DE/DX = 0.0 ! ! R18 R(15,17) 1.5538 -DE/DX = -0.0001 ! ! R19 R(15,19) 1.425 -DE/DX = 0.0001 ! ! R20 R(17,18) 1.0971 -DE/DX = 0.0 ! ! R21 R(17,20) 1.425 -DE/DX = 0.0001 ! ! 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(2,1,3) 124.0472 -DE/DX = 0.0 ! ! A2 A(2,1,5) 121.5123 -DE/DX = 0.0 ! ! A3 A(3,1,5) 114.4404 -DE/DX = 0.0 ! ! A4 A(1,3,4) 124.0472 -DE/DX = 0.0 ! ! A5 A(1,3,13) 114.4404 -DE/DX = 0.0 ! ! A6 A(4,3,13) 121.5123 -DE/DX = 0.0 ! ! A7 A(1,5,6) 112.5825 -DE/DX = 0.0 ! ! A8 A(1,5,10) 108.2597 -DE/DX = 0.0 ! ! A9 A(1,5,17) 108.8345 -DE/DX = 0.0 ! ! A10 A(6,5,10) 111.0691 -DE/DX = 0.0 ! ! A11 A(6,5,17) 109.7826 -DE/DX = 0.0 ! ! A12 A(10,5,17) 106.0767 -DE/DX = 0.0 ! ! A13 A(8,7,9) 106.8328 -DE/DX = 0.0 ! ! A14 A(8,7,10) 110.8462 -DE/DX = 0.0 ! ! A15 A(8,7,13) 109.5384 -DE/DX = 0.0 ! ! A16 A(9,7,10) 110.98 -DE/DX = 0.0 ! ! A17 A(9,7,13) 109.2239 -DE/DX = 0.0 ! ! A18 A(10,7,13) 109.3728 -DE/DX = 0.0 ! ! A19 A(5,10,7) 109.3728 -DE/DX = 0.0 ! ! A20 A(5,10,11) 109.2239 -DE/DX = 0.0 ! ! A21 A(5,10,12) 109.5384 -DE/DX = 0.0 ! ! A22 A(7,10,11) 110.98 -DE/DX = 0.0 ! ! A23 A(7,10,12) 110.8463 -DE/DX = 0.0 ! ! A24 A(11,10,12) 106.8328 -DE/DX = 0.0 ! ! A25 A(3,13,7) 108.2597 -DE/DX = 0.0 ! ! A26 A(3,13,14) 112.5825 -DE/DX = 0.0 ! ! A27 A(3,13,15) 108.8345 -DE/DX = 0.0 ! ! A28 A(7,13,14) 111.069 -DE/DX = 0.0 ! ! A29 A(7,13,15) 106.0767 -DE/DX = 0.0 ! ! A30 A(14,13,15) 109.7826 -DE/DX = 0.0 ! ! A31 A(13,15,16) 109.3556 -DE/DX = 0.0 ! ! A32 A(13,15,17) 109.5188 -DE/DX = 0.0 ! ! A33 A(13,15,19) 113.7506 -DE/DX = 0.0 ! ! A34 A(16,15,17) 111.9965 -DE/DX = 0.0 ! ! A35 A(16,15,19) 107.2744 -DE/DX = 0.0 ! ! A36 A(17,15,19) 104.9215 -DE/DX = 0.0 ! ! A37 A(5,17,15) 109.5188 -DE/DX = 0.0 ! ! A38 A(5,17,18) 109.3556 -DE/DX = 0.0 ! ! A39 A(5,17,20) 113.7505 -DE/DX = 0.0 ! ! A40 A(15,17,18) 111.9964 -DE/DX = 0.0 ! ! A41 A(15,17,20) 104.9215 -DE/DX = 0.0 ! ! A42 A(18,17,20) 107.2744 -DE/DX = 0.0 ! ! A43 A(15,19,21) 108.7576 -DE/DX = 0.0 ! ! A44 A(17,20,21) 108.7575 -DE/DX = 0.0 ! ! A45 A(19,21,20) 108.0349 -DE/DX = 0.0 ! ! A46 A(19,21,22) 110.5276 -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) 108.8075 -DE/DX = 0.0 ! ! A50 A(22,21,23) 110.0784 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.0 -DE/DX = 0.0 ! ! D2 D(2,1,3,13) 179.9498 -DE/DX = 0.0 ! ! D3 D(5,1,3,4) -179.9498 -DE/DX = 0.0 ! ! D4 D(5,1,3,13) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) -0.8761 -DE/DX = 0.0 ! ! D6 D(2,1,5,10) 122.2999 -DE/DX = 0.0 ! ! D7 D(2,1,5,17) -122.8247 -DE/DX = 0.0 ! ! D8 D(3,1,5,6) 179.0751 -DE/DX = 0.0 ! ! D9 D(3,1,5,10) -57.7489 -DE/DX = 0.0 ! ! D10 D(3,1,5,17) 57.1266 -DE/DX = 0.0 ! ! D11 D(1,3,13,7) 57.7489 -DE/DX = 0.0 ! ! D12 D(1,3,13,14) -179.0752 -DE/DX = 0.0 ! ! D13 D(1,3,13,15) -57.1265 -DE/DX = 0.0 ! ! D14 D(4,3,13,7) -122.2999 -DE/DX = 0.0 ! ! D15 D(4,3,13,14) 0.8761 -DE/DX = 0.0 ! ! D16 D(4,3,13,15) 122.8247 -DE/DX = 0.0 ! ! D17 D(1,5,10,7) 54.7007 -DE/DX = 0.0 ! ! D18 D(1,5,10,11) -66.9377 -DE/DX = 0.0 ! ! D19 D(1,5,10,12) 176.3722 -DE/DX = 0.0 ! ! D20 D(6,5,10,7) 178.7878 -DE/DX = 0.0 ! ! D21 D(6,5,10,11) 57.1495 -DE/DX = 0.0 ! ! D22 D(6,5,10,12) -59.5406 -DE/DX = 0.0 ! ! D23 D(17,5,10,7) -61.971 -DE/DX = 0.0 ! ! D24 D(17,5,10,11) 176.3907 -DE/DX = 0.0 ! ! D25 D(17,5,10,12) 59.7006 -DE/DX = 0.0 ! ! D26 D(1,5,17,15) -54.2165 -DE/DX = 0.0 ! ! D27 D(1,5,17,18) -177.2902 -DE/DX = 0.0 ! ! D28 D(1,5,17,20) 62.8134 -DE/DX = 0.0 ! ! D29 D(6,5,17,15) -177.8496 -DE/DX = 0.0 ! ! D30 D(6,5,17,18) 59.0767 -DE/DX = 0.0 ! ! D31 D(6,5,17,20) -60.8196 -DE/DX = 0.0 ! ! D32 D(10,5,17,15) 62.068 -DE/DX = 0.0 ! ! D33 D(10,5,17,18) -61.0058 -DE/DX = 0.0 ! ! D34 D(10,5,17,20) 179.0979 -DE/DX = 0.0 ! ! D35 D(8,7,10,5) 120.8797 -DE/DX = 0.0 ! ! D36 D(8,7,10,11) -118.5472 -DE/DX = 0.0 ! ! D37 D(8,7,10,12) 0.0 -DE/DX = 0.0 ! ! D38 D(9,7,10,5) -120.5731 -DE/DX = 0.0 ! ! D39 D(9,7,10,11) 0.0 -DE/DX = 0.0 ! ! D40 D(9,7,10,12) 118.5472 -DE/DX = 0.0 ! ! D41 D(13,7,10,5) 0.0 -DE/DX = 0.0 ! ! D42 D(13,7,10,11) 120.5731 -DE/DX = 0.0 ! ! D43 D(13,7,10,12) -120.8797 -DE/DX = 0.0 ! ! D44 D(8,7,13,3) -176.3722 -DE/DX = 0.0 ! ! D45 D(8,7,13,14) 59.5406 -DE/DX = 0.0 ! ! D46 D(8,7,13,15) -59.7006 -DE/DX = 0.0 ! ! D47 D(9,7,13,3) 66.9376 -DE/DX = 0.0 ! ! D48 D(9,7,13,14) -57.1495 -DE/DX = 0.0 ! ! D49 D(9,7,13,15) -176.3907 -DE/DX = 0.0 ! ! D50 D(10,7,13,3) -54.7007 -DE/DX = 0.0 ! ! D51 D(10,7,13,14) -178.7878 -DE/DX = 0.0 ! ! D52 D(10,7,13,15) 61.971 -DE/DX = 0.0 ! ! D53 D(3,13,15,16) 177.2902 -DE/DX = 0.0 ! ! D54 D(3,13,15,17) 54.2164 -DE/DX = 0.0 ! ! D55 D(3,13,15,19) -62.8135 -DE/DX = 0.0 ! ! D56 D(7,13,15,16) 61.0057 -DE/DX = 0.0 ! ! D57 D(7,13,15,17) -62.0681 -DE/DX = 0.0 ! ! D58 D(7,13,15,19) -179.098 -DE/DX = 0.0 ! ! D59 D(14,13,15,16) -59.0768 -DE/DX = 0.0 ! ! D60 D(14,13,15,17) 177.8495 -DE/DX = 0.0 ! ! D61 D(14,13,15,19) 60.8196 -DE/DX = 0.0 ! ! D62 D(13,15,17,5) 0.0001 -DE/DX = 0.0 ! ! D63 D(13,15,17,18) 121.4962 -DE/DX = 0.0 ! ! D64 D(13,15,17,20) -122.4584 -DE/DX = 0.0 ! ! D65 D(16,15,17,5) -121.496 -DE/DX = 0.0 ! ! D66 D(16,15,17,18) 0.0001 -DE/DX = 0.0 ! ! D67 D(16,15,17,20) 116.0455 -DE/DX = 0.0 ! ! D68 D(19,15,17,5) 122.4586 -DE/DX = 0.0 ! ! D69 D(19,15,17,18) -116.0453 -DE/DX = 0.0 ! ! D70 D(19,15,17,20) 0.0001 -DE/DX = 0.0 ! ! D71 D(13,15,19,21) 106.8084 -DE/DX = 0.0 ! ! D72 D(16,15,19,21) -132.1249 -DE/DX = 0.0 ! ! D73 D(17,15,19,21) -12.8632 -DE/DX = 0.0 ! ! D74 D(5,17,20,21) -106.8085 -DE/DX = 0.0 ! ! D75 D(15,17,20,21) 12.863 -DE/DX = 0.0 ! ! D76 D(18,17,20,21) 132.1247 -DE/DX = 0.0 ! ! D77 D(15,19,21,20) 21.4772 -DE/DX = 0.0 ! ! D78 D(15,19,21,22) -99.5665 -DE/DX = 0.0 ! ! D79 D(15,19,21,23) 139.4506 -DE/DX = 0.0 ! ! D80 D(17,20,21,19) -21.4771 -DE/DX = 0.0 ! ! D81 D(17,20,21,22) 99.5667 -DE/DX = 0.0 ! ! D82 D(17,20,21,23) -139.4506 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.628110 -0.669413 1.487105 2 1 0 -0.558562 -1.277855 2.384752 3 6 0 -0.628023 0.669336 1.487177 4 1 0 -0.558395 1.277673 2.384888 5 6 0 -0.733268 -1.294513 0.115472 6 1 0 -0.714378 -2.387765 0.149477 7 6 0 -2.039063 0.778153 -0.557315 8 1 0 -2.103780 1.168751 -1.580858 9 1 0 -2.903828 1.169927 -0.013412 10 6 0 -2.039165 -0.777826 -0.557399 11 1 0 -2.903981 -1.169546 -0.013537 12 1 0 -2.103933 -1.168307 -1.580983 13 6 0 -0.733099 1.294597 0.115610 14 1 0 -0.714065 2.387842 0.149732 15 6 0 0.434860 0.776915 -0.760896 16 1 0 0.339355 1.187877 -1.773577 17 6 0 0.434760 -0.776891 -0.760978 18 1 0 0.339201 -1.187732 -1.773703 19 8 0 1.723285 1.143728 -0.275151 20 8 0 1.723135 -1.143923 -0.275270 21 6 0 2.343472 -0.000167 0.277071 22 1 0 2.246875 -0.000218 1.372565 23 1 0 3.402664 -0.000222 -0.007517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086650 0.000000 3 C 1.338749 2.145231 0.000000 4 H 2.145231 2.555528 1.086650 0.000000 5 C 1.511022 2.276056 2.397781 3.434672 0.000000 6 H 2.179317 2.500526 3.338078 4.296141 1.093943 7 C 2.875046 3.882629 2.486528 3.331435 2.540411 8 H 3.868959 4.909138 3.440946 4.257607 3.289910 9 H 3.288406 4.152480 2.771579 3.356264 3.286549 10 C 2.486529 3.331435 2.875046 3.882629 1.557269 11 H 2.771578 3.356264 3.288406 4.152481 2.178131 12 H 3.440946 4.257607 3.868959 4.909138 2.184630 13 C 2.397781 3.434672 1.511022 2.276056 2.589110 14 H 3.338078 4.296141 2.179317 2.500526 3.682565 15 C 2.876679 3.886395 2.489001 3.336656 2.534435 16 H 3.875250 4.917091 3.440526 4.255215 3.298680 17 C 2.489001 3.336656 2.876679 3.886395 1.549318 18 H 3.440526 4.255214 3.875250 4.917091 2.174989 19 O 3.452837 4.259809 2.976490 3.507109 3.483139 20 O 2.976488 3.507106 3.452835 4.259806 2.491841 21 C 3.277556 3.807441 3.277555 3.807440 3.341823 22 H 2.954062 3.244589 2.954061 3.244587 3.483782 23 H 4.350730 4.800688 4.350730 4.800688 4.335465 6 7 8 9 10 6 H 0.000000 7 C 3.503909 0.000000 8 H 4.192052 1.097449 0.000000 9 H 4.180597 1.094137 1.759819 0.000000 10 C 2.201508 1.555979 2.200184 2.199387 0.000000 11 H 2.510974 2.199388 2.926508 2.339472 1.094137 12 H 2.532278 2.200184 2.337059 2.926507 1.097449 13 C 3.682565 1.557269 2.184630 2.178131 2.540411 14 H 4.775607 2.201507 2.532278 2.510974 3.503909 15 C 3.487797 2.482286 2.696399 3.443839 2.929067 16 H 4.194484 2.702598 2.450799 3.690086 3.316690 17 C 2.178155 2.929068 3.301804 3.936384 2.482287 18 H 2.499746 3.316692 3.399760 4.378860 2.702600 19 O 4.312070 3.790584 4.043751 4.634584 4.234154 20 O 2.769299 4.234154 4.658144 5.179890 3.790583 21 C 3.881668 4.528642 4.959468 5.384018 4.528642 22 H 3.995665 4.764406 5.386780 5.460761 4.764407 23 H 4.761832 5.524540 5.844898 6.414135 5.524540 11 12 13 14 15 11 H 0.000000 12 H 1.759819 0.000000 13 C 3.286549 3.289911 0.000000 14 H 4.180597 4.192052 1.093943 0.000000 15 C 3.936384 3.301803 1.549318 2.178155 0.000000 16 H 4.378859 3.399758 2.174988 2.499746 1.097057 17 C 3.443840 2.696400 2.534435 3.487797 1.553806 18 H 3.690087 2.450801 3.298680 4.194485 2.212412 19 O 5.179890 4.658144 2.491842 2.769300 1.424969 20 O 4.634583 4.043752 3.483138 4.312069 2.363283 21 C 5.384019 4.959469 3.341821 3.881667 2.307386 22 H 5.460762 5.386781 3.483781 3.995663 2.904994 23 H 6.414135 5.844898 4.335464 4.761832 3.159016 16 17 18 19 20 16 H 0.000000 17 C 2.212413 0.000000 18 H 2.375609 1.097057 0.000000 19 O 2.040219 2.363282 3.097911 0.000000 20 O 3.097913 1.424969 2.040219 2.287651 0.000000 21 C 3.103722 2.307386 3.103722 1.413533 1.413534 22 H 3.866318 2.904994 3.866317 2.073096 2.073096 23 H 3.730203 3.159015 3.730201 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 -0.632219 -0.669376 1.479900 2 1 0 -0.566533 -1.277767 2.377872 3 6 0 -0.632218 0.669372 1.479902 4 1 0 -0.566531 1.277761 2.377876 5 6 0 -0.731376 -1.294555 0.107856 6 1 0 -0.712562 -2.387803 0.142000 7 6 0 -2.034369 0.777991 -0.570707 8 1 0 -2.094664 1.168532 -1.594541 9 1 0 -2.901514 1.169737 -0.030587 10 6 0 -2.034370 -0.777988 -0.570709 11 1 0 -2.901515 -1.169736 -0.030590 12 1 0 -2.094665 -1.168527 -1.594545 13 6 0 -0.731375 1.294555 0.107860 14 1 0 -0.712561 2.387803 0.142006 15 6 0 0.440416 0.776904 -0.763537 16 1 0 0.349284 1.187806 -1.776645 17 6 0 0.440416 -0.776902 -0.763538 18 1 0 0.349286 -1.187803 -1.776647 19 8 0 1.726693 1.143825 -0.272217 20 8 0 1.726692 -1.143826 -0.272217 21 6 0 2.344550 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 1.1622972 1.0592404 ********************************************************************** 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 0.367828 0.664726 -0.047095 0.360505 -0.036686 2 H 0.367828 0.592201 -0.047095 -0.006758 -0.042708 -0.005661 3 C 0.664726 -0.047095 4.941697 0.367828 -0.045469 0.006232 4 H -0.047095 -0.006758 0.367828 0.592201 0.005446 -0.000137 5 C 0.360505 -0.042708 -0.045469 0.005446 5.082384 0.369219 6 H -0.036686 -0.005661 0.006232 -0.000137 0.369219 0.606830 7 C -0.030771 -0.000116 -0.029883 0.003026 -0.043914 0.005288 8 H 0.000968 0.000018 0.005205 -0.000170 0.001133 -0.000157 9 H 0.002201 -0.000009 -0.004543 0.000506 0.001518 -0.000133 10 C -0.029883 0.003026 -0.030771 -0.000116 0.327552 -0.036562 11 H -0.004543 0.000506 0.002201 -0.000009 -0.025572 -0.002562 12 H 0.005205 -0.000170 0.000968 0.000018 -0.036319 -0.001858 13 C -0.045469 0.005446 0.360505 -0.042708 0.008009 0.000148 14 H 0.006232 -0.000137 -0.036686 -0.005661 0.000148 0.000001 15 C -0.028431 0.000063 -0.026687 0.002309 -0.048107 0.005480 16 H 0.000872 0.000019 0.005960 -0.000173 0.002838 -0.000193 17 C -0.026687 0.002309 -0.028431 0.000063 0.343219 -0.037270 18 H 0.005960 -0.000173 0.000872 0.000019 -0.064674 -0.003932 19 O -0.000935 -0.000027 0.005344 0.000132 0.000024 -0.000065 20 O 0.005344 0.000132 -0.000935 -0.000027 -0.049862 0.000432 21 C 0.001171 -0.000082 0.001171 -0.000082 0.000408 -0.000365 22 H 0.001422 0.000313 0.001422 0.000313 0.002649 0.000090 23 H 0.000368 -0.000003 0.000368 -0.000003 -0.000444 -0.000004 7 8 9 10 11 12 1 C -0.030771 0.000968 0.002201 -0.029883 -0.004543 0.005205 2 H -0.000116 0.000018 -0.000009 0.003026 0.000506 -0.000170 3 C -0.029883 0.005205 -0.004543 -0.030771 0.002201 0.000968 4 H 0.003026 -0.000170 0.000506 -0.000116 -0.000009 0.000018 5 C -0.043914 0.001133 0.001518 0.327552 -0.025572 -0.036319 6 H 0.005288 -0.000157 -0.000133 -0.036562 -0.002562 -0.001858 7 C 5.111681 0.360620 0.367223 0.351543 -0.030269 -0.032473 8 H 0.360620 0.605968 -0.036783 -0.032473 0.004279 -0.008683 9 H 0.367223 -0.036783 0.583397 -0.030269 -0.009863 0.004279 10 C 0.351543 -0.032473 -0.030269 5.111680 0.367223 0.360620 11 H -0.030269 0.004279 -0.009863 0.367223 0.583397 -0.036783 12 H -0.032473 -0.008683 0.004279 0.360620 -0.036783 0.605968 13 C 0.327552 -0.036319 -0.025572 -0.043914 0.001518 0.001133 14 H -0.036562 -0.001858 -0.002562 0.005288 -0.000133 -0.000157 15 C -0.033795 -0.005205 0.003783 -0.016249 0.000220 0.001435 16 H 0.000160 0.006535 -0.000230 0.000491 0.000020 -0.000441 17 C -0.016249 0.001435 0.000220 -0.033795 0.003783 -0.005205 18 H 0.000491 -0.000441 0.000020 0.000160 -0.000230 0.006535 19 O 0.002811 0.000069 -0.000061 0.000215 0.000001 0.000001 20 O 0.000215 0.000001 0.000001 0.002811 -0.000061 0.000069 21 C -0.000047 -0.000008 0.000002 -0.000047 0.000002 -0.000008 22 H -0.000086 -0.000003 0.000001 -0.000086 0.000001 -0.000003 23 H 0.000014 0.000000 0.000000 0.000014 0.000000 0.000000 13 14 15 16 17 18 1 C -0.045469 0.006232 -0.028431 0.000872 -0.026687 0.005960 2 H 0.005446 -0.000137 0.000063 0.000019 0.002309 -0.000173 3 C 0.360505 -0.036686 -0.026687 0.005960 -0.028431 0.000872 4 H -0.042708 -0.005661 0.002309 -0.000173 0.000063 0.000019 5 C 0.008009 0.000148 -0.048107 0.002838 0.343219 -0.064674 6 H 0.000148 0.000001 0.005480 -0.000193 -0.037270 -0.003932 7 C 0.327552 -0.036562 -0.033795 0.000160 -0.016249 0.000491 8 H -0.036319 -0.001858 -0.005205 0.006535 0.001435 -0.000441 9 H -0.025572 -0.002562 0.003783 -0.000230 0.000220 0.000020 10 C -0.043914 0.005288 -0.016249 0.000491 -0.033795 0.000160 11 H 0.001518 -0.000133 0.000220 0.000020 0.003783 -0.000230 12 H 0.001133 -0.000157 0.001435 -0.000441 -0.005205 0.006535 13 C 5.082384 0.369219 0.343219 -0.064674 -0.048107 0.002838 14 H 0.369219 0.606830 -0.037270 -0.003932 0.005480 -0.000193 15 C 0.343219 -0.037270 4.892629 0.365725 0.331143 -0.034798 16 H -0.064674 -0.003932 0.365725 0.627300 -0.034798 -0.005568 17 C -0.048107 0.005480 0.331143 -0.034798 4.892629 0.365725 18 H 0.002838 -0.000193 -0.034798 -0.005568 0.365725 0.627300 19 O -0.049862 0.000432 0.246286 -0.041649 -0.036360 0.002296 20 O 0.000024 -0.000065 -0.036360 0.002296 0.246286 -0.041649 21 C 0.000408 -0.000365 -0.059601 0.006309 -0.059601 0.006309 22 H 0.002649 0.000090 0.001235 -0.000527 0.001235 -0.000527 23 H -0.000444 -0.000004 0.003252 0.000260 0.003252 0.000260 19 20 21 22 23 1 C -0.000935 0.005344 0.001171 0.001422 0.000368 2 H -0.000027 0.000132 -0.000082 0.000313 -0.000003 3 C 0.005344 -0.000935 0.001171 0.001422 0.000368 4 H 0.000132 -0.000027 -0.000082 0.000313 -0.000003 5 C 0.000024 -0.049862 0.000408 0.002649 -0.000444 6 H -0.000065 0.000432 -0.000365 0.000090 -0.000004 7 C 0.002811 0.000215 -0.000047 -0.000086 0.000014 8 H 0.000069 0.000001 -0.000008 -0.000003 0.000000 9 H -0.000061 0.000001 0.000002 0.000001 0.000000 10 C 0.000215 0.002811 -0.000047 -0.000086 0.000014 11 H 0.000001 -0.000061 0.000002 0.000001 0.000000 12 H 0.000001 0.000069 -0.000008 -0.000003 0.000000 13 C -0.049862 0.000024 0.000408 0.002649 -0.000444 14 H 0.000432 -0.000065 -0.000365 0.000090 -0.000004 15 C 0.246286 -0.036360 -0.059601 0.001235 0.003252 16 H -0.041649 0.002296 0.006309 -0.000527 0.000260 17 C -0.036360 0.246286 -0.059601 0.001235 0.003252 18 H 0.002296 -0.041649 0.006309 -0.000527 0.000260 19 O 8.247638 -0.048661 0.264798 -0.049626 -0.034085 20 O -0.048661 8.247639 0.264797 -0.049626 -0.034085 21 C 0.264798 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 H 0.131078 3 C -0.113997 4 H 0.131078 5 C -0.147984 6 H 0.131865 7 C -0.276459 8 H 0.135870 9 H 0.146875 10 C -0.276459 11 H 0.146875 12 H 0.135870 13 C -0.147984 14 H 0.131865 15 C 0.129724 16 H 0.133402 17 C 0.129724 18 H 0.133402 19 O -0.508716 20 O -0.508717 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 3 C 0.017080 5 C -0.016119 7 C 0.006286 10 C 0.006286 13 C -0.016119 15 C 0.263126 17 C 0.263126 19 O -0.508716 20 O -0.508717 21 C 0.476685 Electronic spatial extent (au): = 1343.1040 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= -6.8157 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= 6.749065882160D+02 E-N=-2.515053707272D+03 KE= 4.960199753442D+02 1|1| IMPERIAL COLLEGE-CHWS-262|FOpt|RB3LYP|6-31G(d)|C9H12O2|KZ1015|14- Dec-2017|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid= ultrafine||Title Card Required||0,1|C,-0.6281103127,-0.6694126054,1.48 7105147|H,-0.5585624132,-1.2778545269,2.3847516447|C,-0.628022616,0.66 93361249,1.4871766029|H,-0.5583950138,1.2776730711,2.3848880483|C,-0.7 332682998,-1.2945134286,0.1154719034|H,-0.7143777753,-2.3877645208,0.1 494771147|C,-2.0390630228,0.7781526113,-0.5573154201|H,-2.1037804122,1 .168751297,-1.5808576815|H,-2.9038277685,1.169926783,-0.0134123794|C,- 2.0391648775,-0.7778262739,-0.5573986213|H,-2.9039807424,-1.1695456707 ,-0.013537388|H,-2.1039334468,-1.1683072251,-1.580982585|C,-0.73309874 64,1.2945970316,0.1156101597|H,-0.7140654054,2.3878420144,0.1497317291 |C,0.4348604958,0.7769151656,-0.7608963571|H,0.3393548744,1.1878765728 ,-1.773577193|C,0.4347595126,-0.7768909796,-0.7609784368|H,0.339201429 7,-1.1877323877,-1.7737030634|O,1.7232848797,1.1437277835,-0.275151264 8|O,1.7231348882,-1.143923433,-0.2752699799|C,2.34347204,-0.0001665002 ,0.2770710795|H,2.2468754924,-0.000217943,1.3725645707|H,3.4026642399, -0.0002219603,-0.0075166296||Version=EM64W-G09RevD.01|State=1-A|HF=-50 0.5857096|RMSD=4.133e-009|RMSF=2.686e-005|Dipole=-0.6590063,0.0000426, 0.0375371|Quadrupole=-0.6955248,-1.334094,2.0296188,-0.0001163,1.46071 14,-0.000271|PG=C01 [X(C9H12O2)]||@ QED = W**5 (WHICH WAS WHAT WE WANTED) Job cpu time: 0 days 0 hours 10 minutes 8.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 14 13:19:52 2017. 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: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX2\ENDO PRODUCT 631G.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.6281103127,-0.6694126054,1.487105147 H,0,-0.5585624132,-1.2778545269,2.3847516447 C,0,-0.628022616,0.6693361249,1.4871766029 H,0,-0.5583950138,1.2776730711,2.3848880483 C,0,-0.7332682998,-1.2945134286,0.1154719034 H,0,-0.7143777753,-2.3877645208,0.1494771147 C,0,-2.0390630228,0.7781526113,-0.5573154201 H,0,-2.1037804122,1.168751297,-1.5808576815 H,0,-2.9038277685,1.169926783,-0.0134123794 C,0,-2.0391648775,-0.7778262739,-0.5573986213 H,0,-2.9039807424,-1.1695456707,-0.013537388 H,0,-2.1039334468,-1.1683072251,-1.580982585 C,0,-0.7330987464,1.2945970316,0.1156101597 H,0,-0.7140654054,2.3878420144,0.1497317291 C,0,0.4348604958,0.7769151656,-0.7608963571 H,0,0.3393548744,1.1878765728,-1.773577193 C,0,0.4347595126,-0.7768909796,-0.7609784368 H,0,0.3392014297,-1.1877323877,-1.7737030634 O,0,1.7232848797,1.1437277835,-0.2751512648 O,0,1.7231348882,-1.143923433,-0.2752699799 C,0,2.34347204,-0.0001665002,0.2770710795 H,0,2.2468754924,-0.000217943,1.3725645707 H,0,3.4026642399,-0.0002219603,-0.0075166296 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0866 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3387 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.511 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0866 calculate D2E/DX2 analytically ! ! R5 R(3,13) 1.511 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0939 calculate D2E/DX2 analytically ! ! R7 R(5,10) 1.5573 calculate D2E/DX2 analytically ! ! R8 R(5,17) 1.5493 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.0974 calculate D2E/DX2 analytically ! ! R10 R(7,9) 1.0941 calculate D2E/DX2 analytically ! ! R11 R(7,10) 1.556 calculate D2E/DX2 analytically ! ! R12 R(7,13) 1.5573 calculate D2E/DX2 analytically ! ! R13 R(10,11) 1.0941 calculate D2E/DX2 analytically ! ! R14 R(10,12) 1.0974 calculate D2E/DX2 analytically ! ! R15 R(13,14) 1.0939 calculate D2E/DX2 analytically ! ! R16 R(13,15) 1.5493 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0971 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.5538 calculate D2E/DX2 analytically ! ! R19 R(15,19) 1.425 calculate D2E/DX2 analytically ! ! R20 R(17,18) 1.0971 calculate D2E/DX2 analytically ! ! R21 R(17,20) 1.425 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(2,1,3) 124.0472 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 121.5123 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 114.4404 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 124.0472 calculate D2E/DX2 analytically ! ! A5 A(1,3,13) 114.4404 calculate D2E/DX2 analytically ! ! A6 A(4,3,13) 121.5123 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 112.5825 calculate D2E/DX2 analytically ! ! A8 A(1,5,10) 108.2597 calculate D2E/DX2 analytically ! ! A9 A(1,5,17) 108.8345 calculate D2E/DX2 analytically ! ! A10 A(6,5,10) 111.0691 calculate D2E/DX2 analytically ! ! A11 A(6,5,17) 109.7826 calculate D2E/DX2 analytically ! ! A12 A(10,5,17) 106.0767 calculate D2E/DX2 analytically ! ! A13 A(8,7,9) 106.8328 calculate D2E/DX2 analytically ! ! A14 A(8,7,10) 110.8462 calculate D2E/DX2 analytically ! ! A15 A(8,7,13) 109.5384 calculate D2E/DX2 analytically ! ! A16 A(9,7,10) 110.98 calculate D2E/DX2 analytically ! ! A17 A(9,7,13) 109.2239 calculate D2E/DX2 analytically ! ! A18 A(10,7,13) 109.3728 calculate D2E/DX2 analytically ! ! A19 A(5,10,7) 109.3728 calculate D2E/DX2 analytically ! ! A20 A(5,10,11) 109.2239 calculate D2E/DX2 analytically ! ! A21 A(5,10,12) 109.5384 calculate D2E/DX2 analytically ! ! A22 A(7,10,11) 110.98 calculate D2E/DX2 analytically ! ! A23 A(7,10,12) 110.8463 calculate D2E/DX2 analytically ! ! A24 A(11,10,12) 106.8328 calculate D2E/DX2 analytically ! ! A25 A(3,13,7) 108.2597 calculate D2E/DX2 analytically ! ! A26 A(3,13,14) 112.5825 calculate D2E/DX2 analytically ! ! A27 A(3,13,15) 108.8345 calculate D2E/DX2 analytically ! ! A28 A(7,13,14) 111.069 calculate D2E/DX2 analytically ! ! A29 A(7,13,15) 106.0767 calculate D2E/DX2 analytically ! ! A30 A(14,13,15) 109.7826 calculate D2E/DX2 analytically ! ! A31 A(13,15,16) 109.3556 calculate D2E/DX2 analytically ! ! A32 A(13,15,17) 109.5188 calculate D2E/DX2 analytically ! ! A33 A(13,15,19) 113.7506 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 111.9965 calculate D2E/DX2 analytically ! ! A35 A(16,15,19) 107.2744 calculate D2E/DX2 analytically ! ! A36 A(17,15,19) 104.9215 calculate D2E/DX2 analytically ! ! A37 A(5,17,15) 109.5188 calculate D2E/DX2 analytically ! ! A38 A(5,17,18) 109.3556 calculate D2E/DX2 analytically ! ! A39 A(5,17,20) 113.7505 calculate D2E/DX2 analytically ! ! A40 A(15,17,18) 111.9964 calculate D2E/DX2 analytically ! ! A41 A(15,17,20) 104.9215 calculate D2E/DX2 analytically ! ! A42 A(18,17,20) 107.2744 calculate D2E/DX2 analytically ! ! A43 A(15,19,21) 108.7576 calculate D2E/DX2 analytically ! ! A44 A(17,20,21) 108.7575 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 108.0349 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 110.5276 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) 108.8075 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 110.0784 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,13) 179.9498 calculate D2E/DX2 analytically ! ! D3 D(5,1,3,4) -179.9498 calculate D2E/DX2 analytically ! ! D4 D(5,1,3,13) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,6) -0.8761 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,10) 122.2999 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,17) -122.8247 calculate D2E/DX2 analytically ! ! D8 D(3,1,5,6) 179.0751 calculate D2E/DX2 analytically ! ! D9 D(3,1,5,10) -57.7489 calculate D2E/DX2 analytically ! ! D10 D(3,1,5,17) 57.1266 calculate D2E/DX2 analytically ! ! D11 D(1,3,13,7) 57.7489 calculate D2E/DX2 analytically ! ! D12 D(1,3,13,14) -179.0752 calculate D2E/DX2 analytically ! ! D13 D(1,3,13,15) -57.1265 calculate D2E/DX2 analytically ! ! D14 D(4,3,13,7) -122.2999 calculate D2E/DX2 analytically ! ! D15 D(4,3,13,14) 0.8761 calculate D2E/DX2 analytically ! ! D16 D(4,3,13,15) 122.8247 calculate D2E/DX2 analytically ! ! D17 D(1,5,10,7) 54.7007 calculate D2E/DX2 analytically ! ! D18 D(1,5,10,11) -66.9377 calculate D2E/DX2 analytically ! ! D19 D(1,5,10,12) 176.3722 calculate D2E/DX2 analytically ! ! D20 D(6,5,10,7) 178.7878 calculate D2E/DX2 analytically ! ! D21 D(6,5,10,11) 57.1495 calculate D2E/DX2 analytically ! ! D22 D(6,5,10,12) -59.5406 calculate D2E/DX2 analytically ! ! D23 D(17,5,10,7) -61.971 calculate D2E/DX2 analytically ! ! D24 D(17,5,10,11) 176.3907 calculate D2E/DX2 analytically ! ! D25 D(17,5,10,12) 59.7006 calculate D2E/DX2 analytically ! ! D26 D(1,5,17,15) -54.2165 calculate D2E/DX2 analytically ! ! D27 D(1,5,17,18) -177.2902 calculate D2E/DX2 analytically ! ! D28 D(1,5,17,20) 62.8134 calculate D2E/DX2 analytically ! ! D29 D(6,5,17,15) -177.8496 calculate D2E/DX2 analytically ! ! D30 D(6,5,17,18) 59.0767 calculate D2E/DX2 analytically ! ! D31 D(6,5,17,20) -60.8196 calculate D2E/DX2 analytically ! ! D32 D(10,5,17,15) 62.068 calculate D2E/DX2 analytically ! ! D33 D(10,5,17,18) -61.0058 calculate D2E/DX2 analytically ! ! D34 D(10,5,17,20) 179.0979 calculate D2E/DX2 analytically ! ! D35 D(8,7,10,5) 120.8797 calculate D2E/DX2 analytically ! ! D36 D(8,7,10,11) -118.5472 calculate D2E/DX2 analytically ! ! D37 D(8,7,10,12) 0.0 calculate D2E/DX2 analytically ! ! D38 D(9,7,10,5) -120.5731 calculate D2E/DX2 analytically ! ! D39 D(9,7,10,11) 0.0 calculate D2E/DX2 analytically ! ! D40 D(9,7,10,12) 118.5472 calculate D2E/DX2 analytically ! ! D41 D(13,7,10,5) 0.0 calculate D2E/DX2 analytically ! ! D42 D(13,7,10,11) 120.5731 calculate D2E/DX2 analytically ! ! D43 D(13,7,10,12) -120.8797 calculate D2E/DX2 analytically ! ! D44 D(8,7,13,3) -176.3722 calculate D2E/DX2 analytically ! ! D45 D(8,7,13,14) 59.5406 calculate D2E/DX2 analytically ! ! D46 D(8,7,13,15) -59.7006 calculate D2E/DX2 analytically ! ! D47 D(9,7,13,3) 66.9376 calculate D2E/DX2 analytically ! ! D48 D(9,7,13,14) -57.1495 calculate D2E/DX2 analytically ! ! D49 D(9,7,13,15) -176.3907 calculate D2E/DX2 analytically ! ! D50 D(10,7,13,3) -54.7007 calculate D2E/DX2 analytically ! ! D51 D(10,7,13,14) -178.7878 calculate D2E/DX2 analytically ! ! D52 D(10,7,13,15) 61.971 calculate D2E/DX2 analytically ! ! D53 D(3,13,15,16) 177.2902 calculate D2E/DX2 analytically ! ! D54 D(3,13,15,17) 54.2164 calculate D2E/DX2 analytically ! ! D55 D(3,13,15,19) -62.8135 calculate D2E/DX2 analytically ! ! D56 D(7,13,15,16) 61.0057 calculate D2E/DX2 analytically ! ! D57 D(7,13,15,17) -62.0681 calculate D2E/DX2 analytically ! ! D58 D(7,13,15,19) -179.098 calculate D2E/DX2 analytically ! ! D59 D(14,13,15,16) -59.0768 calculate D2E/DX2 analytically ! ! D60 D(14,13,15,17) 177.8495 calculate D2E/DX2 analytically ! ! D61 D(14,13,15,19) 60.8196 calculate D2E/DX2 analytically ! ! D62 D(13,15,17,5) 0.0001 calculate D2E/DX2 analytically ! ! D63 D(13,15,17,18) 121.4962 calculate D2E/DX2 analytically ! ! D64 D(13,15,17,20) -122.4584 calculate D2E/DX2 analytically ! ! D65 D(16,15,17,5) -121.496 calculate D2E/DX2 analytically ! ! D66 D(16,15,17,18) 0.0001 calculate D2E/DX2 analytically ! ! D67 D(16,15,17,20) 116.0455 calculate D2E/DX2 analytically ! ! D68 D(19,15,17,5) 122.4586 calculate D2E/DX2 analytically ! ! D69 D(19,15,17,18) -116.0453 calculate D2E/DX2 analytically ! ! D70 D(19,15,17,20) 0.0001 calculate D2E/DX2 analytically ! ! D71 D(13,15,19,21) 106.8084 calculate D2E/DX2 analytically ! ! D72 D(16,15,19,21) -132.1249 calculate D2E/DX2 analytically ! ! D73 D(17,15,19,21) -12.8632 calculate D2E/DX2 analytically ! ! D74 D(5,17,20,21) -106.8085 calculate D2E/DX2 analytically ! ! D75 D(15,17,20,21) 12.863 calculate D2E/DX2 analytically ! ! D76 D(18,17,20,21) 132.1247 calculate D2E/DX2 analytically ! ! D77 D(15,19,21,20) 21.4772 calculate D2E/DX2 analytically ! ! D78 D(15,19,21,22) -99.5665 calculate D2E/DX2 analytically ! ! D79 D(15,19,21,23) 139.4506 calculate D2E/DX2 analytically ! ! D80 D(17,20,21,19) -21.4771 calculate D2E/DX2 analytically ! ! D81 D(17,20,21,22) 99.5667 calculate D2E/DX2 analytically ! ! D82 D(17,20,21,23) -139.4506 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 -0.628110 -0.669413 1.487105 2 1 0 -0.558562 -1.277855 2.384752 3 6 0 -0.628023 0.669336 1.487177 4 1 0 -0.558395 1.277673 2.384888 5 6 0 -0.733268 -1.294513 0.115472 6 1 0 -0.714378 -2.387765 0.149477 7 6 0 -2.039063 0.778153 -0.557315 8 1 0 -2.103780 1.168751 -1.580858 9 1 0 -2.903828 1.169927 -0.013412 10 6 0 -2.039165 -0.777826 -0.557399 11 1 0 -2.903981 -1.169546 -0.013537 12 1 0 -2.103933 -1.168307 -1.580983 13 6 0 -0.733099 1.294597 0.115610 14 1 0 -0.714065 2.387842 0.149732 15 6 0 0.434860 0.776915 -0.760896 16 1 0 0.339355 1.187877 -1.773577 17 6 0 0.434760 -0.776891 -0.760978 18 1 0 0.339201 -1.187732 -1.773703 19 8 0 1.723285 1.143728 -0.275151 20 8 0 1.723135 -1.143923 -0.275270 21 6 0 2.343472 -0.000167 0.277071 22 1 0 2.246875 -0.000218 1.372565 23 1 0 3.402664 -0.000222 -0.007517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086650 0.000000 3 C 1.338749 2.145231 0.000000 4 H 2.145231 2.555528 1.086650 0.000000 5 C 1.511022 2.276056 2.397781 3.434672 0.000000 6 H 2.179317 2.500526 3.338078 4.296141 1.093943 7 C 2.875046 3.882629 2.486528 3.331435 2.540411 8 H 3.868959 4.909138 3.440946 4.257607 3.289910 9 H 3.288406 4.152480 2.771579 3.356264 3.286549 10 C 2.486529 3.331435 2.875046 3.882629 1.557269 11 H 2.771578 3.356264 3.288406 4.152481 2.178131 12 H 3.440946 4.257607 3.868959 4.909138 2.184630 13 C 2.397781 3.434672 1.511022 2.276056 2.589110 14 H 3.338078 4.296141 2.179317 2.500526 3.682565 15 C 2.876679 3.886395 2.489001 3.336656 2.534435 16 H 3.875250 4.917091 3.440526 4.255215 3.298680 17 C 2.489001 3.336656 2.876679 3.886395 1.549318 18 H 3.440526 4.255214 3.875250 4.917091 2.174989 19 O 3.452837 4.259809 2.976490 3.507109 3.483139 20 O 2.976488 3.507106 3.452835 4.259806 2.491841 21 C 3.277556 3.807441 3.277555 3.807440 3.341823 22 H 2.954062 3.244589 2.954061 3.244587 3.483782 23 H 4.350730 4.800688 4.350730 4.800688 4.335465 6 7 8 9 10 6 H 0.000000 7 C 3.503909 0.000000 8 H 4.192052 1.097449 0.000000 9 H 4.180597 1.094137 1.759819 0.000000 10 C 2.201508 1.555979 2.200184 2.199387 0.000000 11 H 2.510974 2.199388 2.926508 2.339472 1.094137 12 H 2.532278 2.200184 2.337059 2.926507 1.097449 13 C 3.682565 1.557269 2.184630 2.178131 2.540411 14 H 4.775607 2.201507 2.532278 2.510974 3.503909 15 C 3.487797 2.482286 2.696399 3.443839 2.929067 16 H 4.194484 2.702598 2.450799 3.690086 3.316690 17 C 2.178155 2.929068 3.301804 3.936384 2.482287 18 H 2.499746 3.316692 3.399760 4.378860 2.702600 19 O 4.312070 3.790584 4.043751 4.634584 4.234154 20 O 2.769299 4.234154 4.658144 5.179890 3.790583 21 C 3.881668 4.528642 4.959468 5.384018 4.528642 22 H 3.995665 4.764406 5.386780 5.460761 4.764407 23 H 4.761832 5.524540 5.844898 6.414135 5.524540 11 12 13 14 15 11 H 0.000000 12 H 1.759819 0.000000 13 C 3.286549 3.289911 0.000000 14 H 4.180597 4.192052 1.093943 0.000000 15 C 3.936384 3.301803 1.549318 2.178155 0.000000 16 H 4.378859 3.399758 2.174988 2.499746 1.097057 17 C 3.443840 2.696400 2.534435 3.487797 1.553806 18 H 3.690087 2.450801 3.298680 4.194485 2.212412 19 O 5.179890 4.658144 2.491842 2.769300 1.424969 20 O 4.634583 4.043752 3.483138 4.312069 2.363283 21 C 5.384019 4.959469 3.341821 3.881667 2.307386 22 H 5.460762 5.386781 3.483781 3.995663 2.904994 23 H 6.414135 5.844898 4.335464 4.761832 3.159016 16 17 18 19 20 16 H 0.000000 17 C 2.212413 0.000000 18 H 2.375609 1.097057 0.000000 19 O 2.040219 2.363282 3.097911 0.000000 20 O 3.097913 1.424969 2.040219 2.287651 0.000000 21 C 3.103722 2.307386 3.103722 1.413533 1.413534 22 H 3.866318 2.904994 3.866317 2.073096 2.073096 23 H 3.730203 3.159015 3.730201 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 -0.632219 -0.669376 1.479900 2 1 0 -0.566533 -1.277767 2.377872 3 6 0 -0.632218 0.669372 1.479902 4 1 0 -0.566531 1.277761 2.377876 5 6 0 -0.731376 -1.294555 0.107856 6 1 0 -0.712562 -2.387803 0.142000 7 6 0 -2.034369 0.777991 -0.570707 8 1 0 -2.094664 1.168532 -1.594541 9 1 0 -2.901514 1.169737 -0.030587 10 6 0 -2.034370 -0.777988 -0.570709 11 1 0 -2.901515 -1.169736 -0.030590 12 1 0 -2.094665 -1.168527 -1.594545 13 6 0 -0.731375 1.294555 0.107860 14 1 0 -0.712561 2.387803 0.142006 15 6 0 0.440416 0.776904 -0.763537 16 1 0 0.349284 1.187806 -1.776645 17 6 0 0.440416 -0.776902 -0.763538 18 1 0 0.349286 -1.187803 -1.776647 19 8 0 1.726693 1.143825 -0.272217 20 8 0 1.726692 -1.143826 -0.272217 21 6 0 2.344550 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 1.1622972 1.0592404 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 674.9065882160 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: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX2\ENDO PRODUCT 631G.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. 55 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= 3.25D-13 8.25D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 2.53D-16 1.88D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 405 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 0.367828 0.664726 -0.047095 0.360505 -0.036686 2 H 0.367828 0.592201 -0.047095 -0.006758 -0.042708 -0.005661 3 C 0.664726 -0.047095 4.941697 0.367828 -0.045469 0.006232 4 H -0.047095 -0.006758 0.367828 0.592201 0.005446 -0.000137 5 C 0.360505 -0.042708 -0.045469 0.005446 5.082384 0.369219 6 H -0.036686 -0.005661 0.006232 -0.000137 0.369219 0.606830 7 C -0.030771 -0.000116 -0.029883 0.003026 -0.043914 0.005288 8 H 0.000968 0.000018 0.005205 -0.000170 0.001133 -0.000157 9 H 0.002201 -0.000009 -0.004543 0.000506 0.001518 -0.000133 10 C -0.029883 0.003026 -0.030771 -0.000116 0.327552 -0.036562 11 H -0.004543 0.000506 0.002201 -0.000009 -0.025572 -0.002562 12 H 0.005205 -0.000170 0.000968 0.000018 -0.036319 -0.001858 13 C -0.045469 0.005446 0.360505 -0.042708 0.008009 0.000148 14 H 0.006232 -0.000137 -0.036686 -0.005661 0.000148 0.000001 15 C -0.028431 0.000063 -0.026687 0.002309 -0.048107 0.005480 16 H 0.000872 0.000019 0.005960 -0.000173 0.002838 -0.000193 17 C -0.026687 0.002309 -0.028431 0.000063 0.343219 -0.037270 18 H 0.005960 -0.000173 0.000872 0.000019 -0.064674 -0.003932 19 O -0.000935 -0.000027 0.005344 0.000132 0.000024 -0.000065 20 O 0.005344 0.000132 -0.000935 -0.000027 -0.049862 0.000432 21 C 0.001171 -0.000082 0.001171 -0.000082 0.000408 -0.000365 22 H 0.001422 0.000313 0.001422 0.000313 0.002649 0.000090 23 H 0.000368 -0.000003 0.000368 -0.000003 -0.000444 -0.000004 7 8 9 10 11 12 1 C -0.030771 0.000968 0.002201 -0.029883 -0.004543 0.005205 2 H -0.000116 0.000018 -0.000009 0.003026 0.000506 -0.000170 3 C -0.029883 0.005205 -0.004543 -0.030771 0.002201 0.000968 4 H 0.003026 -0.000170 0.000506 -0.000116 -0.000009 0.000018 5 C -0.043914 0.001133 0.001518 0.327552 -0.025572 -0.036319 6 H 0.005288 -0.000157 -0.000133 -0.036562 -0.002562 -0.001858 7 C 5.111681 0.360620 0.367223 0.351543 -0.030269 -0.032473 8 H 0.360620 0.605968 -0.036783 -0.032473 0.004279 -0.008683 9 H 0.367223 -0.036783 0.583397 -0.030269 -0.009863 0.004279 10 C 0.351543 -0.032473 -0.030269 5.111681 0.367223 0.360620 11 H -0.030269 0.004279 -0.009863 0.367223 0.583397 -0.036783 12 H -0.032473 -0.008683 0.004279 0.360620 -0.036783 0.605968 13 C 0.327552 -0.036319 -0.025572 -0.043914 0.001518 0.001133 14 H -0.036562 -0.001858 -0.002562 0.005288 -0.000133 -0.000157 15 C -0.033795 -0.005205 0.003783 -0.016249 0.000220 0.001435 16 H 0.000160 0.006535 -0.000230 0.000491 0.000020 -0.000441 17 C -0.016249 0.001435 0.000220 -0.033795 0.003783 -0.005205 18 H 0.000491 -0.000441 0.000020 0.000160 -0.000230 0.006535 19 O 0.002811 0.000069 -0.000061 0.000215 0.000001 0.000001 20 O 0.000215 0.000001 0.000001 0.002811 -0.000061 0.000069 21 C -0.000047 -0.000008 0.000002 -0.000047 0.000002 -0.000008 22 H -0.000086 -0.000003 0.000001 -0.000086 0.000001 -0.000003 23 H 0.000014 0.000000 0.000000 0.000014 0.000000 0.000000 13 14 15 16 17 18 1 C -0.045469 0.006232 -0.028431 0.000872 -0.026687 0.005960 2 H 0.005446 -0.000137 0.000063 0.000019 0.002309 -0.000173 3 C 0.360505 -0.036686 -0.026687 0.005960 -0.028431 0.000872 4 H -0.042708 -0.005661 0.002309 -0.000173 0.000063 0.000019 5 C 0.008009 0.000148 -0.048107 0.002838 0.343219 -0.064674 6 H 0.000148 0.000001 0.005480 -0.000193 -0.037270 -0.003932 7 C 0.327552 -0.036562 -0.033795 0.000160 -0.016249 0.000491 8 H -0.036319 -0.001858 -0.005205 0.006535 0.001435 -0.000441 9 H -0.025572 -0.002562 0.003783 -0.000230 0.000220 0.000020 10 C -0.043914 0.005288 -0.016249 0.000491 -0.033795 0.000160 11 H 0.001518 -0.000133 0.000220 0.000020 0.003783 -0.000230 12 H 0.001133 -0.000157 0.001435 -0.000441 -0.005205 0.006535 13 C 5.082383 0.369219 0.343219 -0.064674 -0.048107 0.002838 14 H 0.369219 0.606830 -0.037270 -0.003932 0.005480 -0.000193 15 C 0.343219 -0.037270 4.892629 0.365725 0.331143 -0.034798 16 H -0.064674 -0.003932 0.365725 0.627300 -0.034798 -0.005568 17 C -0.048107 0.005480 0.331143 -0.034798 4.892629 0.365725 18 H 0.002838 -0.000193 -0.034798 -0.005568 0.365725 0.627301 19 O -0.049862 0.000432 0.246286 -0.041649 -0.036360 0.002296 20 O 0.000024 -0.000065 -0.036360 0.002296 0.246286 -0.041649 21 C 0.000408 -0.000365 -0.059601 0.006309 -0.059601 0.006309 22 H 0.002649 0.000090 0.001235 -0.000527 0.001235 -0.000527 23 H -0.000444 -0.000004 0.003252 0.000260 0.003252 0.000260 19 20 21 22 23 1 C -0.000935 0.005344 0.001171 0.001422 0.000368 2 H -0.000027 0.000132 -0.000082 0.000313 -0.000003 3 C 0.005344 -0.000935 0.001171 0.001422 0.000368 4 H 0.000132 -0.000027 -0.000082 0.000313 -0.000003 5 C 0.000024 -0.049862 0.000408 0.002649 -0.000444 6 H -0.000065 0.000432 -0.000365 0.000090 -0.000004 7 C 0.002811 0.000215 -0.000047 -0.000086 0.000014 8 H 0.000069 0.000001 -0.000008 -0.000003 0.000000 9 H -0.000061 0.000001 0.000002 0.000001 0.000000 10 C 0.000215 0.002811 -0.000047 -0.000086 0.000014 11 H 0.000001 -0.000061 0.000002 0.000001 0.000000 12 H 0.000001 0.000069 -0.000008 -0.000003 0.000000 13 C -0.049862 0.000024 0.000408 0.002649 -0.000444 14 H 0.000432 -0.000065 -0.000365 0.000090 -0.000004 15 C 0.246286 -0.036360 -0.059601 0.001235 0.003252 16 H -0.041649 0.002296 0.006309 -0.000527 0.000260 17 C -0.036360 0.246286 -0.059601 0.001235 0.003252 18 H 0.002296 -0.041649 0.006309 -0.000527 0.000260 19 O 8.247638 -0.048661 0.264798 -0.049626 -0.034085 20 O -0.048661 8.247639 0.264797 -0.049626 -0.034085 21 C 0.264798 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 H 0.131078 3 C -0.113998 4 H 0.131078 5 C -0.147983 6 H 0.131865 7 C -0.276459 8 H 0.135870 9 H 0.146875 10 C -0.276459 11 H 0.146875 12 H 0.135870 13 C -0.147983 14 H 0.131865 15 C 0.129724 16 H 0.133402 17 C 0.129724 18 H 0.133402 19 O -0.508716 20 O -0.508717 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 3 C 0.017080 5 C -0.016118 7 C 0.006286 10 C 0.006286 13 C -0.016118 15 C 0.263126 17 C 0.263126 19 O -0.508716 20 O -0.508717 21 C 0.476685 APT charges: 1 1 C -0.035101 2 H 0.011830 3 C -0.035101 4 H 0.011830 5 C 0.049085 6 H -0.043183 7 C 0.091033 8 H -0.042335 9 H -0.040329 10 C 0.091033 11 H -0.040329 12 H -0.042335 13 C 0.049085 14 H -0.043183 15 C 0.434934 16 H -0.070861 17 C 0.434934 18 H -0.070862 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 3 C -0.023271 5 C 0.005902 7 C 0.008369 10 C 0.008369 13 C 0.005902 15 C 0.364073 17 C 0.364072 19 O -0.688288 20 O -0.688287 21 C 0.666430 Electronic spatial extent (au): = 1343.1040 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= -445.6099 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= -128.5711 XXYZ= 0.0000 YYXZ= -0.8283 ZZXY= 0.0000 N-N= 6.749065882160D+02 E-N=-2.515053704790D+03 KE= 4.960199744588D+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 --- -5.8830 -0.0004 -0.0003 0.0001 8.7571 9.7009 Low frequencies --- 82.0108 179.8694 221.6562 Diagonal vibrational polarizability: 11.8386592 3.6652985 7.4610903 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 179.8647 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 1 0.10 0.17 0.07 0.10 0.00 -0.02 -0.04 0.09 0.04 3 6 -0.06 0.12 -0.03 0.07 0.00 -0.02 0.03 0.07 -0.02 4 1 -0.10 0.17 -0.07 0.10 0.00 -0.02 0.04 0.09 -0.04 5 6 0.06 0.03 0.07 0.03 0.00 -0.02 0.00 0.01 0.04 6 1 0.12 0.04 0.13 0.03 0.00 -0.02 -0.01 0.01 0.08 7 6 0.00 -0.07 -0.11 -0.01 0.00 0.05 -0.08 0.00 0.13 8 1 0.10 -0.22 -0.17 -0.06 0.00 0.05 -0.38 0.17 0.22 9 1 -0.05 0.00 -0.25 0.02 0.00 0.09 0.01 -0.19 0.42 10 6 0.00 -0.07 0.11 -0.01 0.00 0.05 0.08 0.00 -0.13 11 1 0.05 0.00 0.25 0.02 0.00 0.09 -0.01 -0.19 -0.42 12 1 -0.10 -0.22 0.17 -0.06 0.00 0.05 0.38 0.17 -0.22 13 6 -0.06 0.03 -0.07 0.03 0.00 -0.02 0.00 0.01 -0.04 14 1 -0.12 0.04 -0.13 0.03 0.00 -0.02 0.01 0.01 -0.08 15 6 0.03 0.04 0.05 0.00 0.00 -0.05 -0.01 -0.04 -0.02 16 1 0.18 0.10 0.05 0.00 0.02 -0.04 0.03 -0.06 -0.03 17 6 -0.03 0.04 -0.05 0.00 0.00 -0.05 0.01 -0.04 0.02 18 1 -0.18 0.10 -0.05 0.00 -0.02 -0.04 -0.03 -0.06 0.03 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 1 0.44 0.00 -0.14 -0.09 -0.03 0.05 0.37 0.00 0.05 3 6 0.20 0.00 -0.12 0.04 -0.06 -0.03 0.12 0.00 0.07 4 1 0.44 0.00 -0.14 0.09 -0.03 -0.05 0.37 0.00 0.05 5 6 -0.02 0.00 -0.11 -0.06 -0.05 0.04 -0.03 0.00 0.07 6 1 -0.02 0.00 -0.12 -0.29 -0.06 0.03 -0.04 0.00 0.08 7 6 -0.09 0.00 0.04 0.04 0.16 -0.04 0.09 0.00 -0.13 8 1 -0.21 0.00 0.05 0.16 0.12 -0.06 0.34 0.00 -0.15 9 1 -0.02 0.00 0.14 0.04 0.26 -0.12 -0.05 0.00 -0.35 10 6 -0.09 0.00 0.04 -0.04 0.16 0.04 0.09 0.00 -0.13 11 1 -0.02 0.00 0.14 -0.04 0.26 0.12 -0.05 0.00 -0.35 12 1 -0.21 0.00 0.05 -0.16 0.12 0.06 0.34 0.00 -0.15 13 6 -0.02 0.00 -0.11 0.06 -0.05 -0.04 -0.03 0.00 0.07 14 1 -0.02 0.00 -0.12 0.29 -0.06 -0.03 -0.04 0.00 0.08 15 6 0.00 0.00 -0.06 -0.06 -0.18 -0.05 -0.08 0.01 0.04 16 1 0.14 0.01 -0.07 -0.05 -0.27 -0.09 -0.12 0.00 0.04 17 6 0.00 0.00 -0.06 0.06 -0.18 0.05 -0.08 -0.01 0.04 18 1 0.14 -0.01 -0.07 0.05 -0.27 0.09 -0.12 0.00 0.04 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 1 0.52 0.00 -0.09 -0.49 0.00 0.03 -0.29 0.03 -0.22 3 6 -0.26 0.03 0.05 -0.03 0.00 0.00 0.14 0.16 0.14 4 1 -0.52 0.00 0.09 -0.49 0.00 0.03 0.29 0.03 0.22 5 6 0.13 0.05 -0.05 0.15 -0.02 -0.01 0.03 0.05 -0.16 6 1 0.01 0.05 -0.04 0.22 -0.01 -0.01 0.06 0.06 0.05 7 6 -0.09 0.12 -0.01 0.19 0.01 0.07 0.04 -0.08 0.04 8 1 -0.05 0.12 -0.02 0.14 -0.02 0.06 0.30 -0.09 0.03 9 1 -0.15 0.06 -0.06 0.18 -0.02 0.08 -0.10 -0.07 -0.19 10 6 0.09 0.12 0.01 0.19 -0.01 0.07 -0.04 -0.08 -0.04 11 1 0.15 0.06 0.06 0.18 0.02 0.08 0.10 -0.07 0.19 12 1 0.05 0.12 0.02 0.14 0.02 0.06 -0.30 -0.09 -0.03 13 6 -0.13 0.05 0.05 0.15 0.02 -0.01 -0.03 0.05 0.16 14 1 -0.01 0.05 0.04 0.22 0.01 -0.01 -0.06 0.06 -0.05 15 6 -0.08 -0.07 0.05 -0.03 0.00 -0.10 -0.09 -0.04 0.08 16 1 -0.15 -0.04 0.06 -0.04 0.04 -0.09 -0.21 0.03 0.12 17 6 0.08 -0.07 -0.05 -0.03 0.00 -0.10 0.09 -0.04 -0.08 18 1 0.15 -0.04 -0.06 -0.04 -0.04 -0.09 0.21 0.03 -0.12 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 1 -0.23 -0.22 0.10 -0.38 -0.09 0.10 0.66 -0.03 -0.05 3 6 0.04 -0.01 0.23 0.16 -0.10 -0.07 -0.13 0.00 0.03 4 1 -0.23 0.22 0.10 0.38 -0.09 -0.10 0.66 0.03 -0.05 5 6 0.02 0.30 0.00 0.15 0.07 0.03 -0.01 0.03 -0.01 6 1 0.06 0.30 -0.04 0.13 0.06 -0.16 -0.01 0.03 -0.01 7 6 -0.12 -0.04 -0.07 -0.17 0.08 -0.08 0.07 -0.01 0.03 8 1 0.04 0.03 -0.05 -0.12 -0.02 -0.12 -0.03 0.01 0.05 9 1 -0.09 0.09 -0.11 -0.28 -0.01 -0.19 0.09 -0.06 0.11 10 6 -0.12 0.04 -0.07 0.17 0.08 0.08 0.07 0.01 0.03 11 1 -0.09 -0.09 -0.11 0.28 -0.01 0.19 0.09 0.06 0.11 12 1 0.04 -0.03 -0.05 0.12 -0.02 0.12 -0.03 -0.01 0.05 13 6 0.02 -0.30 0.00 -0.15 0.07 -0.03 -0.01 -0.03 -0.01 14 1 0.06 -0.30 -0.04 -0.13 0.06 0.16 -0.01 -0.03 -0.01 15 6 0.08 -0.05 -0.19 -0.06 0.09 -0.06 0.04 0.01 -0.05 16 1 0.07 0.17 -0.10 0.00 0.05 -0.08 0.02 0.05 -0.03 17 6 0.08 0.05 -0.19 0.06 0.09 0.06 0.04 -0.01 -0.05 18 1 0.07 -0.17 -0.10 0.00 0.05 0.08 0.02 -0.05 -0.03 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 -- 3.8488 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 1 -0.36 0.03 0.06 0.02 0.07 0.05 0.18 0.04 0.13 3 6 0.08 0.00 0.01 -0.02 0.00 0.01 -0.05 -0.04 -0.08 4 1 -0.36 -0.03 0.06 0.02 -0.07 0.05 -0.18 0.04 -0.13 5 6 -0.02 -0.05 0.02 -0.05 -0.10 0.05 -0.06 0.04 0.03 6 1 -0.13 -0.05 0.08 -0.09 -0.10 0.11 0.20 0.05 -0.10 7 6 -0.06 0.00 -0.02 -0.02 0.02 0.07 0.17 -0.05 0.05 8 1 -0.01 -0.01 -0.03 0.31 -0.24 -0.05 0.06 0.03 0.09 9 1 -0.08 0.02 -0.07 -0.19 0.20 -0.32 0.29 0.05 0.18 10 6 -0.06 0.00 -0.02 -0.02 -0.02 0.07 -0.17 -0.05 -0.05 11 1 -0.08 -0.02 -0.07 -0.19 -0.20 -0.32 -0.29 0.05 -0.18 12 1 -0.01 0.01 -0.03 0.31 0.24 -0.05 -0.06 0.03 -0.09 13 6 -0.02 0.05 0.02 -0.05 0.10 0.05 0.06 0.04 -0.03 14 1 -0.13 0.05 0.08 -0.09 0.10 0.11 -0.20 0.05 0.10 15 6 0.08 0.14 0.03 0.02 0.08 -0.15 -0.03 0.20 -0.09 16 1 0.00 0.01 -0.02 0.11 0.23 -0.09 -0.06 0.23 -0.09 17 6 0.08 -0.14 0.03 0.02 -0.08 -0.15 0.03 0.20 0.09 18 1 0.00 -0.01 -0.02 0.11 -0.23 -0.09 0.06 0.23 0.09 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 859.3931 865.8222 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 1 -0.04 -0.02 -0.12 -0.12 0.30 0.32 0.19 0.03 0.01 3 6 0.00 -0.01 -0.10 0.02 0.04 -0.13 -0.04 0.00 0.00 4 1 -0.04 0.02 -0.12 0.12 0.30 -0.32 0.19 -0.03 0.01 5 6 -0.03 0.12 -0.02 0.06 -0.15 0.01 0.11 -0.03 0.00 6 1 -0.08 0.12 -0.11 0.06 -0.15 0.00 0.45 -0.03 -0.01 7 6 0.02 -0.09 0.11 0.03 0.05 0.01 -0.10 0.13 0.00 8 1 0.37 -0.35 -0.02 0.08 0.14 0.05 0.08 -0.06 -0.09 9 1 -0.04 0.24 -0.23 0.09 0.12 0.06 -0.11 0.34 -0.17 10 6 0.02 0.09 0.11 -0.03 0.05 -0.01 -0.10 -0.13 0.00 11 1 -0.04 -0.24 -0.23 -0.09 0.12 -0.06 -0.11 -0.34 -0.17 12 1 0.37 0.35 -0.02 -0.08 0.14 -0.05 0.08 0.06 -0.09 13 6 -0.03 -0.12 -0.02 -0.06 -0.15 -0.01 0.11 0.03 0.00 14 1 -0.08 -0.12 -0.11 -0.06 -0.15 0.00 0.45 0.03 -0.01 15 6 0.00 -0.06 0.07 -0.06 0.01 0.16 0.02 -0.08 0.03 16 1 -0.05 -0.13 0.05 -0.15 0.23 0.26 -0.02 -0.17 0.00 17 6 0.00 0.06 0.07 0.06 0.01 -0.16 0.02 0.08 0.03 18 1 -0.05 0.13 0.05 0.15 0.23 -0.26 -0.02 0.17 0.00 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 -- 916.2201 959.8043 971.3698 Red. masses -- 2.3683 2.3706 1.3479 Frc consts -- 1.1714 1.2867 0.7493 IR Inten -- 12.2334 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 1 0.08 0.08 0.05 0.00 -0.04 0.17 -0.69 -0.04 0.00 3 6 0.01 0.02 -0.01 0.01 0.04 0.15 -0.11 0.00 0.03 4 1 -0.08 0.08 -0.05 0.00 0.04 0.17 0.69 -0.04 0.00 5 6 0.10 -0.06 -0.03 -0.02 -0.11 -0.13 0.02 0.00 0.01 6 1 0.26 -0.06 -0.03 -0.10 -0.12 -0.41 0.06 0.00 0.04 7 6 0.04 0.02 0.12 0.01 -0.07 0.02 0.02 0.00 0.00 8 1 0.42 0.12 0.13 -0.06 -0.30 -0.07 -0.03 0.02 0.01 9 1 -0.09 0.10 -0.15 0.00 0.00 -0.06 0.06 0.02 0.05 10 6 -0.04 0.02 -0.12 0.01 0.07 0.02 -0.02 0.00 0.00 11 1 0.09 0.10 0.15 0.00 0.00 -0.06 -0.06 0.02 -0.05 12 1 -0.42 0.12 -0.13 -0.06 0.30 -0.07 0.03 0.02 -0.01 13 6 -0.10 -0.06 0.03 -0.02 0.11 -0.13 -0.02 0.00 -0.01 14 1 -0.26 -0.06 0.03 -0.10 0.12 -0.41 -0.06 0.00 -0.04 15 6 0.00 0.00 -0.13 0.02 -0.05 0.02 0.00 0.00 -0.01 16 1 0.00 -0.17 -0.20 0.11 -0.30 -0.10 0.00 -0.02 -0.02 17 6 0.00 0.00 0.13 0.02 0.05 0.02 0.00 0.00 0.01 18 1 0.00 -0.17 0.20 0.11 0.30 -0.10 0.00 -0.02 0.02 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 -- 997.5418 999.6203 1003.2435 Red. masses -- 3.1320 4.9522 2.1892 Frc consts -- 1.8363 2.9155 1.2982 IR Inten -- 52.1189 9.9723 3.6465 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 1 0.08 -0.05 -0.11 0.07 0.04 0.00 -0.10 0.17 0.26 3 6 0.02 0.02 0.06 -0.01 -0.01 -0.02 -0.06 -0.01 -0.13 4 1 -0.08 -0.05 0.11 0.07 -0.04 0.00 0.10 0.17 -0.26 5 6 -0.05 -0.05 0.02 0.07 0.01 0.02 -0.09 0.08 -0.08 6 1 -0.17 -0.05 0.12 -0.17 0.00 0.14 -0.32 0.07 -0.27 7 6 0.00 0.01 -0.08 -0.07 -0.07 -0.02 -0.04 -0.05 0.05 8 1 -0.25 -0.02 -0.08 -0.07 -0.16 -0.05 0.12 -0.14 0.01 9 1 0.14 0.01 0.14 0.01 0.11 -0.01 -0.22 -0.14 -0.17 10 6 0.00 0.01 0.08 -0.07 0.07 -0.02 0.04 -0.05 -0.05 11 1 -0.14 0.01 -0.14 0.01 -0.11 -0.01 0.22 -0.14 0.17 12 1 0.25 -0.02 0.08 -0.07 0.16 -0.05 -0.12 -0.14 -0.01 13 6 0.05 -0.05 -0.02 0.07 -0.01 0.02 0.09 0.08 0.08 14 1 0.17 -0.05 -0.12 -0.17 0.00 0.14 0.32 0.07 0.27 15 6 -0.11 0.05 0.00 0.22 0.13 0.11 -0.02 -0.02 0.01 16 1 -0.39 0.01 0.00 0.27 0.19 0.13 -0.13 -0.05 0.01 17 6 0.11 0.05 0.00 0.22 -0.13 0.11 0.02 -0.02 -0.01 18 1 0.39 0.01 0.00 0.27 -0.19 0.13 0.13 -0.05 -0.01 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 1050.6207 1055.8822 Red. masses -- 3.8594 2.7355 2.4473 Frc consts -- 2.4359 1.7790 1.6076 IR Inten -- 0.7102 7.1453 8.9828 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 1 0.04 -0.18 0.01 -0.13 0.02 0.02 -0.04 -0.26 -0.10 3 6 0.03 -0.09 -0.08 0.03 0.00 -0.01 0.01 0.01 0.05 4 1 -0.04 -0.18 -0.01 -0.13 -0.02 0.02 -0.04 0.26 -0.10 5 6 0.10 0.21 0.05 -0.16 0.00 0.02 -0.04 0.05 -0.12 6 1 0.26 0.22 0.16 -0.14 0.00 0.06 -0.15 0.04 -0.12 7 6 0.14 -0.03 0.01 0.06 0.13 0.04 0.04 0.15 0.03 8 1 -0.05 0.02 0.04 0.17 0.37 0.12 0.06 0.05 -0.02 9 1 0.25 0.01 0.15 -0.06 -0.07 0.01 0.21 0.45 0.08 10 6 -0.14 -0.03 -0.01 0.06 -0.13 0.04 0.04 -0.15 0.03 11 1 -0.25 0.01 -0.15 -0.06 0.07 0.01 0.21 -0.45 0.08 12 1 0.05 0.02 -0.04 0.17 -0.37 0.12 0.06 -0.05 -0.02 13 6 -0.10 0.21 -0.05 -0.16 0.00 0.02 -0.04 -0.05 -0.12 14 1 -0.26 0.22 -0.16 -0.14 0.00 0.06 -0.15 -0.04 -0.12 15 6 -0.10 -0.11 0.10 0.13 -0.10 -0.02 -0.06 0.11 0.05 16 1 -0.11 -0.27 0.04 0.20 -0.36 -0.13 0.01 0.22 0.09 17 6 0.10 -0.11 -0.10 0.13 0.10 -0.02 -0.06 -0.11 0.05 18 1 0.11 -0.27 -0.04 0.20 0.36 -0.13 0.01 -0.22 0.09 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 -- 1108.7000 1114.8396 1140.4481 Red. masses -- 6.9741 1.7387 2.7902 Frc consts -- 5.0509 1.2732 2.1382 IR Inten -- 18.0130 0.1834 165.7577 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 1 0.02 -0.07 -0.02 -0.01 -0.18 -0.11 -0.02 0.03 0.02 3 6 0.03 0.00 -0.03 -0.01 -0.03 0.01 0.01 0.00 0.00 4 1 -0.02 -0.07 0.02 0.01 -0.18 0.11 -0.02 -0.03 0.02 5 6 0.06 0.02 0.01 -0.03 0.01 0.11 -0.03 0.00 0.00 6 1 0.25 0.02 -0.03 -0.17 0.02 0.44 0.23 0.00 -0.19 7 6 -0.01 0.02 0.00 -0.05 0.00 0.11 0.01 0.00 0.01 8 1 0.00 0.05 0.01 0.26 -0.10 0.05 0.03 0.02 0.02 9 1 -0.04 -0.04 -0.01 -0.17 0.13 -0.18 -0.07 -0.14 -0.03 10 6 0.01 0.02 0.00 0.05 0.00 -0.11 0.01 0.00 0.01 11 1 0.04 -0.04 0.01 0.17 0.13 0.18 -0.07 0.14 -0.03 12 1 0.00 0.05 -0.01 -0.26 -0.10 -0.05 0.03 -0.02 0.02 13 6 -0.06 0.02 -0.01 0.03 0.01 -0.11 -0.03 0.00 0.00 14 1 -0.25 0.02 0.03 0.17 0.02 -0.44 0.23 0.00 -0.19 15 6 0.37 -0.03 0.19 -0.02 0.03 0.05 -0.10 -0.05 -0.03 16 1 0.23 -0.23 0.11 -0.01 0.16 0.09 0.00 0.22 0.08 17 6 -0.37 -0.03 -0.19 0.02 0.03 -0.05 -0.10 0.05 -0.03 18 1 -0.23 -0.23 -0.11 0.01 0.16 -0.09 0.00 -0.22 0.08 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 1175.9759 1195.8855 Red. masses -- 1.0374 1.3439 1.7400 Frc consts -- 0.8123 1.0950 1.4661 IR Inten -- 1.5713 14.4134 112.9459 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 1 0.02 0.49 0.31 0.02 0.10 0.05 0.03 0.10 0.05 3 6 0.00 -0.02 -0.01 0.00 -0.01 0.00 -0.01 -0.02 0.00 4 1 0.02 -0.49 0.31 0.02 -0.10 0.05 0.03 -0.10 0.05 5 6 0.00 0.02 0.00 0.04 0.00 0.01 0.05 0.00 0.01 6 1 -0.07 0.01 -0.30 -0.29 0.00 0.16 -0.30 0.01 0.17 7 6 -0.01 0.01 0.00 -0.01 0.00 -0.02 -0.01 -0.01 -0.02 8 1 0.07 0.13 0.04 -0.04 -0.03 -0.03 0.03 0.05 0.01 9 1 0.06 0.09 0.03 0.16 0.23 0.08 0.13 0.19 0.06 10 6 -0.01 -0.01 0.00 -0.01 0.00 -0.02 -0.01 0.01 -0.02 11 1 0.06 -0.09 0.03 0.16 -0.23 0.08 0.13 -0.19 0.06 12 1 0.07 -0.13 0.04 -0.04 0.03 -0.03 0.03 -0.05 0.01 13 6 0.00 -0.02 0.00 0.04 0.00 0.01 0.05 0.00 0.01 14 1 -0.07 -0.01 -0.30 -0.29 0.00 0.16 -0.30 -0.01 0.17 15 6 0.01 0.00 0.00 0.00 0.01 -0.01 -0.08 -0.02 -0.04 16 1 -0.05 0.15 0.07 -0.02 -0.18 -0.09 0.03 -0.36 -0.18 17 6 0.01 0.00 0.00 0.00 -0.01 -0.01 -0.08 0.02 -0.04 18 1 -0.05 -0.15 0.07 -0.02 0.18 -0.09 0.03 0.36 -0.18 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 1223.0183 1262.4162 Red. masses -- 1.2449 1.0643 1.2673 Frc consts -- 1.0779 0.9379 1.1899 IR Inten -- 2.6956 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 1 0.04 -0.22 -0.13 0.00 0.01 0.00 0.00 0.03 0.01 3 6 -0.02 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 4 1 0.04 0.22 -0.13 0.00 0.01 0.00 0.00 0.03 -0.01 5 6 0.07 -0.02 0.02 0.00 0.00 0.00 -0.07 0.00 0.01 6 1 -0.21 -0.04 -0.30 0.01 0.00 -0.04 0.42 0.00 -0.14 7 6 -0.05 -0.03 0.01 0.00 0.00 0.00 -0.06 0.01 0.04 8 1 0.30 0.40 0.15 0.00 0.01 0.00 -0.06 -0.30 -0.08 9 1 -0.10 -0.06 -0.05 0.00 -0.01 0.00 0.09 0.38 0.01 10 6 -0.05 0.03 0.01 0.00 0.00 0.00 0.06 0.01 -0.04 11 1 -0.10 0.06 -0.05 0.00 -0.01 0.00 -0.09 0.38 -0.01 12 1 0.30 -0.40 0.15 0.00 0.01 0.00 0.06 -0.30 0.08 13 6 0.07 0.02 0.02 0.00 0.00 0.00 0.07 0.00 -0.01 14 1 -0.21 0.04 -0.30 -0.01 0.00 0.04 -0.42 0.00 0.14 15 6 -0.01 0.02 0.00 0.00 0.00 0.00 -0.02 0.00 0.03 16 1 -0.02 -0.02 -0.01 0.01 -0.09 -0.03 -0.10 -0.17 -0.03 17 6 -0.01 -0.02 0.00 0.00 0.00 0.00 0.02 0.00 -0.03 18 1 -0.02 0.02 -0.01 -0.01 -0.09 0.03 0.10 -0.17 0.03 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 1 0.04 0.20 0.13 0.00 -0.02 0.02 0.00 -0.03 0.01 3 6 -0.01 -0.04 0.02 -0.01 -0.01 -0.02 0.00 0.00 -0.02 4 1 0.04 -0.20 0.13 0.00 -0.02 -0.02 0.00 -0.03 -0.01 5 6 0.03 0.05 -0.10 -0.09 0.01 -0.02 0.00 0.01 -0.04 6 1 0.14 0.06 0.22 0.38 0.02 0.26 0.20 0.02 0.13 7 6 -0.01 0.01 0.04 -0.04 -0.01 -0.06 0.01 0.03 0.01 8 1 0.15 0.10 0.06 0.17 0.42 0.09 -0.13 -0.18 -0.06 9 1 -0.27 -0.32 -0.14 -0.11 -0.19 -0.02 -0.01 0.01 -0.01 10 6 -0.01 -0.01 0.04 0.04 -0.01 0.06 -0.01 0.03 -0.01 11 1 -0.27 0.32 -0.14 0.11 -0.19 0.02 0.01 0.01 0.01 12 1 0.15 -0.10 0.06 -0.17 0.42 -0.09 0.13 -0.18 0.06 13 6 0.03 -0.05 -0.10 0.09 0.01 0.02 0.00 0.01 0.04 14 1 0.14 -0.06 0.22 -0.38 0.02 -0.26 -0.20 0.02 -0.13 15 6 -0.04 0.10 0.03 -0.01 0.00 0.00 0.03 -0.08 -0.07 16 1 0.19 -0.24 -0.13 -0.11 -0.03 0.00 -0.01 0.56 0.20 17 6 -0.04 -0.10 0.03 0.01 0.00 0.00 -0.03 -0.08 0.07 18 1 0.19 0.24 -0.13 0.11 -0.03 0.00 0.01 0.56 -0.20 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 1357.9294 1359.2493 Red. masses -- 1.3238 1.2299 1.4596 Frc consts -- 1.4094 1.3362 1.5888 IR Inten -- 0.2700 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 1 0.01 0.26 0.17 0.00 0.00 0.01 0.00 0.09 0.10 3 6 0.00 -0.04 0.04 0.00 0.00 0.01 0.00 -0.03 -0.02 4 1 -0.01 0.26 -0.17 0.00 0.00 0.01 0.00 0.09 -0.10 5 6 -0.01 -0.01 -0.02 -0.03 -0.02 0.00 0.04 0.01 -0.10 6 1 0.09 0.00 0.26 0.22 -0.01 0.13 -0.19 0.03 0.42 7 6 0.06 0.07 0.03 -0.02 -0.07 -0.01 -0.04 -0.04 -0.02 8 1 -0.20 -0.27 -0.09 0.15 0.16 0.07 -0.01 0.00 0.00 9 1 -0.20 -0.31 -0.11 0.19 0.20 0.12 0.20 0.33 0.11 10 6 -0.06 0.07 -0.03 -0.02 0.07 -0.01 0.04 -0.04 0.02 11 1 0.20 -0.31 0.11 0.19 -0.20 0.12 -0.20 0.33 -0.11 12 1 0.20 -0.27 0.09 0.15 -0.16 0.07 0.01 0.00 0.00 13 6 0.01 -0.01 0.02 -0.03 0.02 0.00 -0.04 0.01 0.10 14 1 -0.09 0.00 -0.26 0.22 0.01 0.13 0.19 0.03 -0.42 15 6 0.01 0.03 0.01 -0.04 -0.03 0.01 0.05 0.02 -0.03 16 1 -0.10 -0.16 -0.06 0.52 0.11 0.03 -0.24 -0.09 -0.05 17 6 -0.01 0.03 -0.01 -0.04 0.03 0.01 -0.05 0.02 0.03 18 1 0.10 -0.16 0.06 0.52 -0.11 0.03 0.24 -0.09 0.05 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 -- 1369.1233 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 1 0.02 0.31 0.19 -0.01 -0.02 -0.01 0.00 -0.02 -0.04 3 6 0.00 -0.04 0.06 0.00 0.01 0.00 0.00 0.01 -0.02 4 1 -0.02 0.31 -0.19 -0.01 0.02 -0.01 0.00 0.02 -0.04 5 6 -0.01 0.02 -0.02 -0.06 0.00 0.02 0.01 0.04 0.11 6 1 -0.01 0.02 0.13 0.41 0.00 -0.13 0.01 0.03 -0.41 7 6 -0.02 -0.02 -0.01 -0.01 -0.05 -0.01 0.02 0.05 -0.01 8 1 0.04 0.05 0.01 0.08 0.10 0.05 -0.16 -0.20 -0.09 9 1 0.07 0.11 0.05 0.17 0.18 0.09 -0.03 -0.07 0.01 10 6 0.02 -0.02 0.01 -0.01 0.05 -0.01 0.02 -0.05 -0.01 11 1 -0.07 0.11 -0.05 0.17 -0.18 0.09 -0.03 0.07 0.01 12 1 -0.04 0.05 -0.01 0.08 -0.10 0.05 -0.16 0.20 -0.09 13 6 0.01 0.02 0.02 -0.06 0.00 0.02 0.01 -0.04 0.11 14 1 0.01 0.02 -0.13 0.41 0.00 -0.13 0.01 -0.03 -0.41 15 6 -0.05 0.00 0.02 0.03 0.10 -0.01 -0.04 0.06 0.00 16 1 0.53 0.02 -0.02 -0.31 -0.29 -0.16 0.42 -0.18 -0.13 17 6 0.05 0.00 -0.02 0.03 -0.10 -0.01 -0.04 -0.06 0.00 18 1 -0.53 0.02 0.02 -0.31 0.29 -0.16 0.42 0.18 -0.13 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 -- 1429.9335 1457.1112 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 1 -0.01 -0.39 -0.18 0.00 0.02 0.01 0.00 0.03 0.01 3 6 -0.01 0.05 -0.11 0.00 0.00 0.00 0.00 0.00 0.01 4 1 0.01 -0.39 0.18 0.00 0.02 -0.01 0.00 0.03 -0.01 5 6 -0.01 -0.04 -0.09 0.01 0.00 0.01 0.01 0.01 0.01 6 1 0.00 -0.04 0.23 -0.04 0.00 0.01 -0.01 0.01 -0.01 7 6 0.01 0.03 0.00 0.00 0.00 0.00 -0.04 0.04 -0.02 8 1 -0.08 -0.19 -0.07 -0.01 0.02 0.01 0.42 -0.24 -0.13 9 1 -0.01 -0.07 0.04 -0.02 0.00 -0.03 0.13 -0.24 0.41 10 6 -0.01 0.03 0.00 0.00 0.00 0.00 0.04 0.04 0.02 11 1 0.01 -0.07 -0.04 0.02 0.00 0.03 -0.13 -0.24 -0.41 12 1 0.08 -0.19 0.07 0.01 0.02 -0.01 -0.42 -0.24 0.13 13 6 0.01 -0.04 0.09 -0.01 0.00 -0.01 -0.01 0.01 -0.01 14 1 0.00 -0.04 -0.23 0.04 0.00 -0.01 0.01 0.01 0.01 15 6 -0.04 0.04 0.01 0.05 0.02 0.01 0.01 0.00 0.00 16 1 0.35 -0.18 -0.10 -0.21 -0.08 -0.01 -0.04 0.01 0.01 17 6 0.04 0.04 -0.01 -0.05 0.02 -0.01 -0.01 0.00 0.00 18 1 -0.35 -0.18 0.10 0.21 -0.08 0.01 0.04 0.01 -0.01 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 -- 1536.8576 1580.6850 1693.7269 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 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.03 -0.12 -0.41 3 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.45 0.05 4 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.03 0.12 -0.41 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 6 1 -0.02 -0.01 0.01 0.00 0.00 -0.01 -0.02 -0.07 -0.28 7 6 -0.04 0.04 -0.02 0.00 0.00 0.00 -0.01 -0.01 0.00 8 1 0.42 -0.24 -0.14 -0.01 0.00 0.00 0.07 0.00 -0.01 9 1 0.12 -0.24 0.41 0.00 0.00 0.00 0.03 0.00 0.06 10 6 -0.04 -0.04 -0.02 0.00 0.00 0.00 -0.01 0.01 0.00 11 1 0.12 0.24 0.41 0.00 0.00 0.00 0.03 0.00 0.06 12 1 0.42 0.24 -0.14 -0.01 0.00 0.00 0.07 0.00 -0.01 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 14 1 -0.02 0.01 0.01 0.00 0.00 -0.01 -0.02 0.07 -0.28 15 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 -0.01 0.00 16 1 -0.03 0.01 0.00 0.02 -0.01 -0.01 -0.05 0.02 0.01 17 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 0.01 0.00 18 1 -0.03 -0.01 0.00 0.02 0.01 -0.01 -0.05 -0.02 0.01 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 -- 3017.0883 3042.4289 3046.0021 Red. masses -- 1.0618 1.0765 1.0772 Frc consts -- 5.6946 5.8711 5.8888 IR Inten -- 105.7851 1.1434 32.8119 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.00 7 6 0.00 0.00 0.00 -0.01 0.02 -0.03 -0.01 0.02 -0.03 8 1 0.00 0.00 0.00 0.02 -0.17 0.46 0.02 -0.15 0.42 9 1 0.00 0.00 0.00 0.13 -0.06 -0.10 0.14 -0.06 -0.10 10 6 0.00 0.00 0.00 0.01 0.02 0.03 0.01 0.02 0.03 11 1 0.00 0.00 0.00 -0.13 -0.06 0.10 -0.14 -0.06 0.10 12 1 0.00 0.00 0.00 -0.02 -0.17 -0.46 -0.02 -0.15 -0.42 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.00 15 6 0.00 0.00 0.00 0.00 -0.02 0.04 0.00 0.02 -0.04 16 1 0.00 0.01 -0.04 -0.04 0.18 -0.44 0.03 -0.19 0.47 17 6 0.00 0.00 0.00 0.00 -0.02 -0.04 0.00 0.02 0.04 18 1 0.00 -0.01 -0.04 0.04 0.18 0.44 -0.03 -0.19 -0.47 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 -- 3055.9045 3061.7875 3075.8371 Red. masses -- 1.0734 1.0793 1.1053 Frc consts -- 5.9061 5.9611 6.1612 IR Inten -- 6.0177 102.5472 88.4834 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 6 1 0.00 -0.02 0.00 0.00 -0.14 0.00 0.00 -0.05 0.00 7 6 -0.02 0.02 -0.03 -0.01 0.02 -0.02 0.00 0.00 0.00 8 1 0.02 -0.18 0.49 0.01 -0.12 0.33 0.00 -0.01 0.02 9 1 0.18 -0.07 -0.12 0.15 -0.06 -0.10 0.02 -0.01 -0.01 10 6 -0.02 -0.02 -0.03 -0.01 -0.02 -0.02 0.00 0.00 0.00 11 1 0.18 0.07 -0.12 0.15 0.06 -0.10 0.02 0.01 -0.01 12 1 0.02 0.18 0.49 0.01 0.12 0.33 0.00 0.01 0.02 13 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 14 1 0.00 0.02 0.00 0.00 0.14 0.00 0.00 0.05 0.00 15 6 0.00 -0.01 0.03 0.00 0.02 -0.04 0.00 0.00 -0.01 16 1 -0.03 0.16 -0.37 0.04 -0.21 0.50 0.01 -0.05 0.12 17 6 0.00 0.01 0.03 0.00 -0.02 -0.04 0.00 0.00 -0.01 18 1 -0.03 -0.16 -0.37 0.04 0.21 0.50 0.01 0.05 0.12 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 -- 3093.4877 3098.4033 3099.9986 Red. masses -- 1.0977 1.0875 1.0885 Frc consts -- 6.1893 6.1509 6.1629 IR Inten -- 3.4485 68.3990 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 1 0.00 0.01 -0.02 0.00 -0.03 0.04 0.00 -0.03 0.03 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.01 0.02 0.00 -0.03 -0.04 0.00 0.03 0.03 5 6 0.00 0.03 0.00 0.00 -0.05 0.00 0.00 -0.06 0.00 6 1 0.00 -0.30 0.01 -0.01 0.63 -0.02 -0.01 0.68 -0.02 7 6 0.04 -0.01 -0.04 0.02 -0.01 -0.02 0.00 0.00 -0.01 8 1 0.02 -0.08 0.22 0.00 -0.02 0.05 0.01 -0.04 0.12 9 1 -0.47 0.21 0.30 -0.24 0.10 0.15 -0.03 0.01 0.02 10 6 -0.04 -0.01 0.04 -0.02 -0.01 0.02 0.00 0.00 -0.01 11 1 0.47 0.21 -0.30 0.24 0.10 -0.15 -0.03 -0.01 0.02 12 1 -0.02 -0.08 -0.22 0.00 -0.02 -0.05 0.01 0.04 0.12 13 6 0.00 0.03 0.00 0.00 -0.05 0.00 0.00 0.06 0.00 14 1 0.00 -0.30 -0.01 0.01 0.63 0.02 -0.01 -0.68 -0.02 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 16 1 0.00 -0.01 0.03 0.00 0.02 -0.05 0.00 -0.04 0.10 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 18 1 0.00 -0.01 -0.03 0.00 0.02 0.05 0.00 0.04 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 0.00 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 -- 3113.2458 3185.5560 3207.7021 Red. masses -- 1.1002 1.0858 1.1018 Frc consts -- 6.2830 6.4917 6.6795 IR Inten -- 45.5174 7.6401 26.1226 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 1 0.00 -0.01 0.01 0.04 -0.39 0.58 0.04 -0.40 0.58 3 6 0.00 0.00 0.00 0.00 0.03 0.05 0.00 -0.04 -0.05 4 1 0.00 0.01 0.01 -0.04 -0.39 -0.58 0.04 0.40 0.58 5 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.09 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 7 6 -0.04 0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.02 0.10 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.51 -0.23 -0.32 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.04 -0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.51 0.23 -0.32 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.02 -0.10 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 -0.09 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.01 -0.02 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 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 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 -- 884.378971552.736461703.80696 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) 125.50108 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 117.99 258.78 318.91 320.96 490.35 (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 1691.96 1720.61 1744.13 1759.65 1816.33 1829.88 1847.64 1908.57 1934.07 1953.76 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 0.150372D-76 -76.822832 -176.891109 Total V=0 0.147908D+16 15.169991 34.930195 Vib (Bot) 0.372532D-90 -90.428836 -208.220091 Vib (Bot) 1 0.251039D+01 0.399741 0.920439 Vib (Bot) 2 0.111673D+01 0.047948 0.110404 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 -0.607785 Vib (Bot) 6 0.528246D+00 -0.277163 -0.638192 Vib (Bot) 7 0.433785D+00 -0.362725 -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 3.601213 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 0.000001231 0.000043528 0.000021103 2 1 0.000001158 -0.000010946 0.000005492 3 6 0.000001264 -0.000043581 0.000021129 4 1 0.000001160 0.000010968 0.000005507 5 6 0.000002320 -0.000024202 -0.000058508 6 1 0.000002333 0.000015211 0.000005286 7 6 -0.000011650 0.000031883 0.000011051 8 1 0.000003103 -0.000002653 0.000004465 9 1 0.000009791 -0.000003186 -0.000003596 10 6 -0.000011601 -0.000031943 0.000011076 11 1 0.000009776 0.000003223 -0.000003605 12 1 0.000003120 0.000002673 0.000004468 13 6 0.000002242 0.000024233 -0.000058599 14 1 0.000002358 -0.000015199 0.000005305 15 6 -0.000055678 -0.000082043 -0.000014247 16 1 -0.000008387 -0.000006886 0.000005118 17 6 -0.000055899 0.000081960 -0.000014350 18 1 -0.000008382 0.000006860 0.000005125 19 8 0.000045229 -0.000011800 0.000043634 20 8 0.000045334 0.000012204 0.000043699 21 6 -0.000004951 -0.000000475 -0.000061632 22 1 0.000010195 0.000000079 -0.000002597 23 1 0.000015933 0.000000092 0.000024676 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082043 RMS 0.000026864 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000066598 RMS 0.000011585 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= 64.69 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00015032 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 2.05347 0.00001 0.00000 0.00003 0.00003 2.05350 R2 2.52987 -0.00003 0.00000 -0.00005 -0.00005 2.52982 R3 2.85542 0.00003 0.00000 0.00014 0.00014 2.85556 R4 2.05347 0.00001 0.00000 0.00003 0.00003 2.05350 R5 2.85542 0.00003 0.00000 0.00014 0.00014 2.85556 R6 2.06725 -0.00002 0.00000 -0.00005 -0.00005 2.06721 R7 2.94281 -0.00001 0.00000 -0.00005 -0.00005 2.94276 R8 2.92779 -0.00001 0.00000 -0.00010 -0.00010 2.92769 R9 2.07388 0.00000 0.00000 -0.00001 -0.00001 2.07387 R10 2.06762 -0.00001 0.00000 -0.00004 -0.00004 2.06758 R11 2.94037 0.00002 0.00000 0.00012 0.00012 2.94050 R12 2.94281 -0.00001 0.00000 -0.00005 -0.00005 2.94276 R13 2.06762 -0.00001 0.00000 -0.00004 -0.00004 2.06758 R14 2.07388 0.00000 0.00000 -0.00001 -0.00001 2.07387 R15 2.06725 -0.00001 0.00000 -0.00005 -0.00005 2.06721 R16 2.92779 -0.00001 0.00000 -0.00010 -0.00010 2.92769 R17 2.07314 -0.00001 0.00000 -0.00002 -0.00002 2.07312 R18 2.93627 -0.00007 0.00000 -0.00040 -0.00040 2.93587 R19 2.69280 0.00006 0.00000 0.00021 0.00021 2.69301 R20 2.07314 -0.00001 0.00000 -0.00002 -0.00002 2.07312 R21 2.69280 0.00006 0.00000 0.00021 0.00021 2.69301 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 2.07821 0.00000 0.00000 0.00003 0.00003 2.07824 R25 2.07257 0.00001 0.00000 0.00005 0.00005 2.07262 A1 2.16503 0.00001 0.00000 0.00009 0.00009 2.16512 A2 2.12079 0.00000 0.00000 -0.00007 -0.00007 2.12072 A3 1.99736 0.00000 0.00000 -0.00002 -0.00002 1.99734 A4 2.16503 0.00001 0.00000 0.00009 0.00009 2.16512 A5 1.99736 0.00000 0.00000 -0.00002 -0.00002 1.99734 A6 2.12079 0.00000 0.00000 -0.00007 -0.00007 2.12072 A7 1.96494 0.00000 0.00000 -0.00007 -0.00007 1.96487 A8 1.88949 0.00000 0.00000 -0.00003 -0.00003 1.88946 A9 1.89952 -0.00001 0.00000 -0.00006 -0.00006 1.89946 A10 1.93852 0.00000 0.00000 0.00006 0.00006 1.93859 A11 1.91607 0.00000 0.00000 0.00003 0.00003 1.91609 A12 1.85139 0.00000 0.00000 0.00008 0.00008 1.85147 A13 1.86458 0.00000 0.00000 0.00004 0.00004 1.86462 A14 1.93463 0.00000 0.00000 -0.00004 -0.00004 1.93459 A15 1.91181 0.00000 0.00000 0.00000 0.00000 1.91181 A16 1.93697 0.00001 0.00000 0.00001 0.00001 1.93698 A17 1.90632 0.00000 0.00000 0.00002 0.00002 1.90633 A18 1.90891 -0.00001 0.00000 -0.00003 -0.00003 1.90889 A19 1.90891 -0.00001 0.00000 -0.00003 -0.00003 1.90889 A20 1.90632 0.00000 0.00000 0.00002 0.00002 1.90633 A21 1.91181 0.00000 0.00000 0.00000 0.00000 1.91181 A22 1.93697 0.00001 0.00000 0.00001 0.00001 1.93698 A23 1.93463 0.00000 0.00000 -0.00004 -0.00004 1.93459 A24 1.86458 0.00000 0.00000 0.00004 0.00004 1.86462 A25 1.88949 0.00000 0.00000 -0.00003 -0.00003 1.88946 A26 1.96494 0.00000 0.00000 -0.00007 -0.00007 1.96487 A27 1.89952 -0.00001 0.00000 -0.00007 -0.00007 1.89946 A28 1.93852 0.00000 0.00000 0.00007 0.00007 1.93859 A29 1.85139 0.00000 0.00000 0.00008 0.00008 1.85147 A30 1.91607 0.00000 0.00000 0.00003 0.00003 1.91609 A31 1.90861 -0.00001 0.00000 -0.00002 -0.00002 1.90859 A32 1.91146 0.00001 0.00000 0.00007 0.00007 1.91154 A33 1.98532 0.00000 0.00000 -0.00011 -0.00011 1.98521 A34 1.95471 0.00000 0.00000 -0.00002 -0.00002 1.95468 A35 1.87229 0.00001 0.00000 0.00003 0.00003 1.87232 A36 1.83122 0.00000 0.00000 0.00005 0.00005 1.83128 A37 1.91146 0.00001 0.00000 0.00007 0.00007 1.91154 A38 1.90861 -0.00001 0.00000 -0.00002 -0.00002 1.90859 A39 1.98532 0.00000 0.00000 -0.00011 -0.00011 1.98521 A40 1.95471 0.00000 0.00000 -0.00002 -0.00002 1.95468 A41 1.83123 0.00000 0.00000 0.00005 0.00005 1.83128 A42 1.87229 0.00001 0.00000 0.00003 0.00003 1.87232 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14072 0.00000 0.00000 -0.00002 -0.00002 3.14070 D3 -3.14072 0.00000 0.00000 0.00002 0.00002 -3.14070 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -2.14369 0.00000 0.00000 -0.00001 -0.00001 -2.14371 D8 3.12545 -0.00001 0.00000 -0.00009 -0.00009 3.12536 D9 -1.00791 -0.00001 0.00000 -0.00007 -0.00007 -1.00798 D10 0.99705 -0.00001 0.00000 -0.00003 -0.00003 0.99702 D11 1.00791 0.00001 0.00000 0.00007 0.00007 1.00798 D12 -3.12545 0.00001 0.00000 0.00009 0.00009 -3.12536 D13 -0.99705 0.00001 0.00000 0.00003 0.00003 -0.99702 D14 -2.13454 0.00000 0.00000 0.00006 0.00006 -2.13448 D15 0.01529 0.00000 0.00000 0.00007 0.00007 0.01536 D16 2.14370 0.00000 0.00000 0.00001 0.00001 2.14371 D17 0.95471 0.00001 0.00000 0.00007 0.00007 0.95477 D18 -1.16828 0.00000 0.00000 0.00006 0.00006 -1.16822 D19 3.07828 0.00000 0.00000 0.00000 0.00000 3.07828 D20 3.12044 0.00000 0.00000 0.00000 0.00000 3.12044 D21 0.99745 0.00000 0.00000 0.00000 0.00000 0.99744 D22 -1.03918 0.00000 0.00000 -0.00006 -0.00006 -1.03924 D23 -1.08160 0.00001 0.00000 0.00012 0.00012 -1.08148 D24 3.07860 0.00000 0.00000 0.00011 0.00011 3.07871 D25 1.04197 0.00000 0.00000 0.00005 0.00005 1.04202 D26 -0.94626 0.00000 0.00000 -0.00002 -0.00002 -0.94628 D27 -3.09430 0.00000 0.00000 -0.00003 -0.00003 -3.09433 D28 1.09630 0.00000 0.00000 0.00002 0.00002 1.09633 D29 -3.10406 0.00000 0.00000 0.00009 0.00009 -3.10397 D30 1.03108 0.00000 0.00000 0.00008 0.00008 1.03116 D31 -1.06150 0.00000 0.00000 0.00014 0.00014 -1.06137 D32 1.08329 0.00000 0.00000 -0.00005 -0.00005 1.08324 D33 -1.06475 0.00000 0.00000 -0.00006 -0.00006 -1.06481 D34 3.12585 0.00000 0.00000 0.00000 0.00000 3.12585 D35 2.10975 0.00000 0.00000 -0.00004 -0.00004 2.10971 D36 -2.06904 0.00000 0.00000 -0.00003 -0.00003 -2.06907 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 -2.10440 0.00000 0.00000 -0.00001 -0.00001 -2.10441 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 2.06904 0.00000 0.00000 0.00003 0.00003 2.06907 D41 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 2.10440 0.00000 0.00000 0.00001 0.00001 2.10441 D43 -2.10975 0.00000 0.00000 0.00004 0.00004 -2.10971 D44 -3.07828 0.00000 0.00000 0.00000 0.00000 -3.07828 D45 1.03918 0.00000 0.00000 0.00006 0.00006 1.03924 D46 -1.04197 0.00000 0.00000 -0.00005 -0.00005 -1.04203 D47 1.16828 0.00000 0.00000 -0.00006 -0.00006 1.16822 D48 -0.99745 0.00000 0.00000 0.00001 0.00001 -0.99744 D49 -3.07860 0.00000 0.00000 -0.00011 -0.00011 -3.07871 D50 -0.95471 -0.00001 0.00000 -0.00007 -0.00007 -0.95477 D51 -3.12044 0.00000 0.00000 0.00000 0.00000 -3.12044 D52 1.08160 -0.00001 0.00000 -0.00012 -0.00012 1.08148 D53 3.09430 0.00000 0.00000 0.00003 0.00003 3.09433 D54 0.94626 0.00000 0.00000 0.00003 0.00003 0.94628 D55 -1.09630 0.00000 0.00000 -0.00002 -0.00002 -1.09633 D56 1.06475 0.00000 0.00000 0.00006 0.00006 1.06481 D57 -1.08329 0.00000 0.00000 0.00005 0.00005 -1.08324 D58 -3.12585 0.00000 0.00000 0.00000 0.00000 -3.12585 D59 -1.03108 0.00000 0.00000 -0.00008 -0.00008 -1.03116 D60 3.10406 0.00000 0.00000 -0.00009 -0.00009 3.10397 D61 1.06150 0.00000 0.00000 -0.00013 -0.00013 1.06137 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 2.12051 0.00000 0.00000 0.00001 0.00001 2.12052 D64 -2.13730 0.00000 0.00000 0.00006 0.00006 -2.13724 D65 -2.12051 0.00000 0.00000 -0.00001 -0.00001 -2.12052 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 2.02538 0.00000 0.00000 0.00005 0.00005 2.02542 D68 2.13731 0.00000 0.00000 -0.00006 -0.00006 2.13724 D69 -2.02537 0.00000 0.00000 -0.00005 -0.00005 -2.02542 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 1.86416 0.00001 0.00000 0.00047 0.00047 1.86462 D72 -2.30601 0.00001 0.00000 0.00039 0.00039 -2.30562 D73 -0.22451 0.00000 0.00000 0.00040 0.00040 -0.22410 D74 -1.86416 -0.00001 0.00000 -0.00046 -0.00046 -1.86462 D75 0.22450 0.00000 0.00000 -0.00040 -0.00040 0.22410 D76 2.30601 -0.00001 0.00000 -0.00039 -0.00039 2.30562 D77 0.37485 -0.00001 0.00000 -0.00067 -0.00067 0.37417 D78 -1.73776 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 0.00067 0.00067 -0.37417 D81 1.73777 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 0.001276 0.001800 YES RMS Displacement 0.000150 0.001200 YES Predicted change in Energy=-6.081907D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0866 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3387 -DE/DX = 0.0 ! ! R3 R(1,5) 1.511 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0866 -DE/DX = 0.0 ! ! R5 R(3,13) 1.511 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0939 -DE/DX = 0.0 ! ! R7 R(5,10) 1.5573 -DE/DX = 0.0 ! ! R8 R(5,17) 1.5493 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0974 -DE/DX = 0.0 ! ! R10 R(7,9) 1.0941 -DE/DX = 0.0 ! ! R11 R(7,10) 1.556 -DE/DX = 0.0 ! ! R12 R(7,13) 1.5573 -DE/DX = 0.0 ! ! R13 R(10,11) 1.0941 -DE/DX = 0.0 ! ! R14 R(10,12) 1.0974 -DE/DX = 0.0 ! ! R15 R(13,14) 1.0939 -DE/DX = 0.0 ! ! R16 R(13,15) 1.5493 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0971 -DE/DX = 0.0 ! ! R18 R(15,17) 1.5538 -DE/DX = -0.0001 ! ! R19 R(15,19) 1.425 -DE/DX = 0.0001 ! ! R20 R(17,18) 1.0971 -DE/DX = 0.0 ! ! R21 R(17,20) 1.425 -DE/DX = 0.0001 ! ! 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(2,1,3) 124.0472 -DE/DX = 0.0 ! ! A2 A(2,1,5) 121.5123 -DE/DX = 0.0 ! ! A3 A(3,1,5) 114.4404 -DE/DX = 0.0 ! ! A4 A(1,3,4) 124.0472 -DE/DX = 0.0 ! ! A5 A(1,3,13) 114.4404 -DE/DX = 0.0 ! ! A6 A(4,3,13) 121.5123 -DE/DX = 0.0 ! ! A7 A(1,5,6) 112.5825 -DE/DX = 0.0 ! ! A8 A(1,5,10) 108.2597 -DE/DX = 0.0 ! ! A9 A(1,5,17) 108.8345 -DE/DX = 0.0 ! ! A10 A(6,5,10) 111.0691 -DE/DX = 0.0 ! ! A11 A(6,5,17) 109.7826 -DE/DX = 0.0 ! ! A12 A(10,5,17) 106.0767 -DE/DX = 0.0 ! ! A13 A(8,7,9) 106.8328 -DE/DX = 0.0 ! ! A14 A(8,7,10) 110.8462 -DE/DX = 0.0 ! ! A15 A(8,7,13) 109.5384 -DE/DX = 0.0 ! ! A16 A(9,7,10) 110.98 -DE/DX = 0.0 ! ! A17 A(9,7,13) 109.2239 -DE/DX = 0.0 ! ! A18 A(10,7,13) 109.3728 -DE/DX = 0.0 ! ! A19 A(5,10,7) 109.3728 -DE/DX = 0.0 ! ! A20 A(5,10,11) 109.2239 -DE/DX = 0.0 ! ! A21 A(5,10,12) 109.5384 -DE/DX = 0.0 ! ! A22 A(7,10,11) 110.98 -DE/DX = 0.0 ! ! A23 A(7,10,12) 110.8463 -DE/DX = 0.0 ! ! A24 A(11,10,12) 106.8328 -DE/DX = 0.0 ! ! A25 A(3,13,7) 108.2597 -DE/DX = 0.0 ! ! A26 A(3,13,14) 112.5825 -DE/DX = 0.0 ! ! A27 A(3,13,15) 108.8345 -DE/DX = 0.0 ! ! A28 A(7,13,14) 111.069 -DE/DX = 0.0 ! ! A29 A(7,13,15) 106.0767 -DE/DX = 0.0 ! ! A30 A(14,13,15) 109.7826 -DE/DX = 0.0 ! ! A31 A(13,15,16) 109.3556 -DE/DX = 0.0 ! ! A32 A(13,15,17) 109.5188 -DE/DX = 0.0 ! ! A33 A(13,15,19) 113.7506 -DE/DX = 0.0 ! ! A34 A(16,15,17) 111.9965 -DE/DX = 0.0 ! ! A35 A(16,15,19) 107.2744 -DE/DX = 0.0 ! ! A36 A(17,15,19) 104.9215 -DE/DX = 0.0 ! ! A37 A(5,17,15) 109.5188 -DE/DX = 0.0 ! ! A38 A(5,17,18) 109.3556 -DE/DX = 0.0 ! ! A39 A(5,17,20) 113.7505 -DE/DX = 0.0 ! ! A40 A(15,17,18) 111.9964 -DE/DX = 0.0 ! ! A41 A(15,17,20) 104.9215 -DE/DX = 0.0 ! ! A42 A(18,17,20) 107.2744 -DE/DX = 0.0 ! ! A43 A(15,19,21) 108.7576 -DE/DX = 0.0 ! ! A44 A(17,20,21) 108.7575 -DE/DX = 0.0 ! ! A45 A(19,21,20) 108.0349 -DE/DX = 0.0 ! ! A46 A(19,21,22) 110.5276 -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) 108.8075 -DE/DX = 0.0 ! ! A50 A(22,21,23) 110.0784 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.0 -DE/DX = 0.0 ! ! D2 D(2,1,3,13) 179.9498 -DE/DX = 0.0 ! ! D3 D(5,1,3,4) -179.9498 -DE/DX = 0.0 ! ! D4 D(5,1,3,13) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) -0.8761 -DE/DX = 0.0 ! ! D6 D(2,1,5,10) 122.2999 -DE/DX = 0.0 ! ! D7 D(2,1,5,17) -122.8247 -DE/DX = 0.0 ! ! D8 D(3,1,5,6) 179.0751 -DE/DX = 0.0 ! ! D9 D(3,1,5,10) -57.7489 -DE/DX = 0.0 ! ! D10 D(3,1,5,17) 57.1266 -DE/DX = 0.0 ! ! D11 D(1,3,13,7) 57.7489 -DE/DX = 0.0 ! ! D12 D(1,3,13,14) -179.0752 -DE/DX = 0.0 ! ! D13 D(1,3,13,15) -57.1265 -DE/DX = 0.0 ! ! D14 D(4,3,13,7) -122.2999 -DE/DX = 0.0 ! ! D15 D(4,3,13,14) 0.8761 -DE/DX = 0.0 ! ! D16 D(4,3,13,15) 122.8247 -DE/DX = 0.0 ! ! D17 D(1,5,10,7) 54.7007 -DE/DX = 0.0 ! ! D18 D(1,5,10,11) -66.9377 -DE/DX = 0.0 ! ! D19 D(1,5,10,12) 176.3722 -DE/DX = 0.0 ! ! D20 D(6,5,10,7) 178.7878 -DE/DX = 0.0 ! ! D21 D(6,5,10,11) 57.1495 -DE/DX = 0.0 ! ! D22 D(6,5,10,12) -59.5406 -DE/DX = 0.0 ! ! D23 D(17,5,10,7) -61.971 -DE/DX = 0.0 ! ! D24 D(17,5,10,11) 176.3907 -DE/DX = 0.0 ! ! D25 D(17,5,10,12) 59.7006 -DE/DX = 0.0 ! ! D26 D(1,5,17,15) -54.2165 -DE/DX = 0.0 ! ! D27 D(1,5,17,18) -177.2902 -DE/DX = 0.0 ! ! D28 D(1,5,17,20) 62.8134 -DE/DX = 0.0 ! ! D29 D(6,5,17,15) -177.8496 -DE/DX = 0.0 ! ! D30 D(6,5,17,18) 59.0767 -DE/DX = 0.0 ! ! D31 D(6,5,17,20) -60.8196 -DE/DX = 0.0 ! ! D32 D(10,5,17,15) 62.068 -DE/DX = 0.0 ! ! D33 D(10,5,17,18) -61.0058 -DE/DX = 0.0 ! ! D34 D(10,5,17,20) 179.0979 -DE/DX = 0.0 ! ! D35 D(8,7,10,5) 120.8797 -DE/DX = 0.0 ! ! D36 D(8,7,10,11) -118.5472 -DE/DX = 0.0 ! ! D37 D(8,7,10,12) 0.0 -DE/DX = 0.0 ! ! D38 D(9,7,10,5) -120.5731 -DE/DX = 0.0 ! ! D39 D(9,7,10,11) 0.0 -DE/DX = 0.0 ! ! D40 D(9,7,10,12) 118.5472 -DE/DX = 0.0 ! ! D41 D(13,7,10,5) 0.0 -DE/DX = 0.0 ! ! D42 D(13,7,10,11) 120.5731 -DE/DX = 0.0 ! ! D43 D(13,7,10,12) -120.8797 -DE/DX = 0.0 ! ! D44 D(8,7,13,3) -176.3722 -DE/DX = 0.0 ! ! D45 D(8,7,13,14) 59.5406 -DE/DX = 0.0 ! ! D46 D(8,7,13,15) -59.7006 -DE/DX = 0.0 ! ! D47 D(9,7,13,3) 66.9376 -DE/DX = 0.0 ! ! D48 D(9,7,13,14) -57.1495 -DE/DX = 0.0 ! ! D49 D(9,7,13,15) -176.3907 -DE/DX = 0.0 ! ! D50 D(10,7,13,3) -54.7007 -DE/DX = 0.0 ! ! D51 D(10,7,13,14) -178.7878 -DE/DX = 0.0 ! ! D52 D(10,7,13,15) 61.971 -DE/DX = 0.0 ! ! D53 D(3,13,15,16) 177.2902 -DE/DX = 0.0 ! ! D54 D(3,13,15,17) 54.2164 -DE/DX = 0.0 ! ! D55 D(3,13,15,19) -62.8135 -DE/DX = 0.0 ! ! D56 D(7,13,15,16) 61.0057 -DE/DX = 0.0 ! ! D57 D(7,13,15,17) -62.0681 -DE/DX = 0.0 ! ! D58 D(7,13,15,19) -179.098 -DE/DX = 0.0 ! ! D59 D(14,13,15,16) -59.0768 -DE/DX = 0.0 ! ! D60 D(14,13,15,17) 177.8495 -DE/DX = 0.0 ! ! D61 D(14,13,15,19) 60.8196 -DE/DX = 0.0 ! ! D62 D(13,15,17,5) 0.0001 -DE/DX = 0.0 ! ! D63 D(13,15,17,18) 121.4962 -DE/DX = 0.0 ! ! D64 D(13,15,17,20) -122.4584 -DE/DX = 0.0 ! ! D65 D(16,15,17,5) -121.496 -DE/DX = 0.0 ! ! D66 D(16,15,17,18) 0.0001 -DE/DX = 0.0 ! ! D67 D(16,15,17,20) 116.0455 -DE/DX = 0.0 ! ! D68 D(19,15,17,5) 122.4586 -DE/DX = 0.0 ! ! D69 D(19,15,17,18) -116.0453 -DE/DX = 0.0 ! ! D70 D(19,15,17,20) 0.0001 -DE/DX = 0.0 ! ! D71 D(13,15,19,21) 106.8084 -DE/DX = 0.0 ! ! D72 D(16,15,19,21) -132.1249 -DE/DX = 0.0 ! ! D73 D(17,15,19,21) -12.8632 -DE/DX = 0.0 ! ! D74 D(5,17,20,21) -106.8085 -DE/DX = 0.0 ! ! D75 D(15,17,20,21) 12.863 -DE/DX = 0.0 ! ! D76 D(18,17,20,21) 132.1247 -DE/DX = 0.0 ! ! D77 D(15,19,21,20) 21.4772 -DE/DX = 0.0 ! ! D78 D(15,19,21,22) -99.5665 -DE/DX = 0.0 ! ! D79 D(15,19,21,23) 139.4506 -DE/DX = 0.0 ! ! D80 D(17,20,21,19) -21.4771 -DE/DX = 0.0 ! ! D81 D(17,20,21,22) 99.5667 -DE/DX = 0.0 ! ! D82 D(17,20,21,23) -139.4506 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-262|Freq|RB3LYP|6-31G(d)|C9H12O2|KZ1015|14- Dec-2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d) Freq||Title Card Required||0,1|C,-0.6281103127,-0.6694126054,1.4 87105147|H,-0.5585624132,-1.2778545269,2.3847516447|C,-0.628022616,0.6 693361249,1.4871766029|H,-0.5583950138,1.2776730711,2.3848880483|C,-0. 7332682998,-1.2945134286,0.1154719034|H,-0.7143777753,-2.3877645208,0. 1494771147|C,-2.0390630228,0.7781526113,-0.5573154201|H,-2.1037804122, 1.168751297,-1.5808576815|H,-2.9038277685,1.169926783,-0.0134123794|C, -2.0391648775,-0.7778262739,-0.5573986213|H,-2.9039807424,-1.169545670 7,-0.013537388|H,-2.1039334468,-1.1683072251,-1.580982585|C,-0.7330987 464,1.2945970316,0.1156101597|H,-0.7140654054,2.3878420144,0.149731729 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Job cpu time: 0 days 0 hours 10 minutes 17.0 seconds. File lengths (MBytes): RWF= 101 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 14 13:30:10 2017.