Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8068. 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 13-Dec-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex2\exo\endo product 631g.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=calcfc freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 1/10=4,14=-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=101,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/10=4,14=-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=101,11=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 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3414 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.5144 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0782 calculate D2E/DX2 analytically ! ! R5 R(3,13) 1.5144 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.1071 calculate D2E/DX2 analytically ! ! R7 R(5,10) 1.5545 calculate D2E/DX2 analytically ! ! R8 R(5,17) 1.5533 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.1027 calculate D2E/DX2 analytically ! ! R10 R(7,9) 1.1045 calculate D2E/DX2 analytically ! ! R11 R(7,10) 1.5466 calculate D2E/DX2 analytically ! ! R12 R(7,13) 1.5545 calculate D2E/DX2 analytically ! ! R13 R(10,11) 1.1045 calculate D2E/DX2 analytically ! ! R14 R(10,12) 1.1027 calculate D2E/DX2 analytically ! ! R15 R(13,14) 1.1071 calculate D2E/DX2 analytically ! ! R16 R(13,15) 1.5533 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.1061 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.5587 calculate D2E/DX2 analytically ! ! R19 R(15,19) 1.4441 calculate D2E/DX2 analytically ! ! R20 R(17,18) 1.1061 calculate D2E/DX2 analytically ! ! R21 R(17,20) 1.4441 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.44 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.4399 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.099 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.0982 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 126.3395 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 119.0065 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 114.6539 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 126.3401 calculate D2E/DX2 analytically ! ! A5 A(1,3,13) 114.6527 calculate D2E/DX2 analytically ! ! A6 A(4,3,13) 119.0072 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 112.2216 calculate D2E/DX2 analytically ! ! A8 A(1,5,10) 107.2729 calculate D2E/DX2 analytically ! ! A9 A(1,5,17) 108.9413 calculate D2E/DX2 analytically ! ! A10 A(6,5,10) 111.7092 calculate D2E/DX2 analytically ! ! A11 A(6,5,17) 110.4213 calculate D2E/DX2 analytically ! ! A12 A(10,5,17) 106.0209 calculate D2E/DX2 analytically ! ! A13 A(8,7,9) 106.1809 calculate D2E/DX2 analytically ! ! A14 A(8,7,10) 110.8296 calculate D2E/DX2 analytically ! ! A15 A(8,7,13) 110.3536 calculate D2E/DX2 analytically ! ! A16 A(9,7,10) 110.263 calculate D2E/DX2 analytically ! ! A17 A(9,7,13) 109.2397 calculate D2E/DX2 analytically ! ! A18 A(10,7,13) 109.9032 calculate D2E/DX2 analytically ! ! A19 A(5,10,7) 109.8971 calculate D2E/DX2 analytically ! ! A20 A(5,10,11) 109.2362 calculate D2E/DX2 analytically ! ! A21 A(5,10,12) 110.3515 calculate D2E/DX2 analytically ! ! A22 A(7,10,11) 110.2709 calculate D2E/DX2 analytically ! ! A23 A(7,10,12) 110.8346 calculate D2E/DX2 analytically ! ! A24 A(11,10,12) 106.1799 calculate D2E/DX2 analytically ! ! A25 A(3,13,7) 107.2717 calculate D2E/DX2 analytically ! ! A26 A(3,13,14) 112.2219 calculate D2E/DX2 analytically ! ! A27 A(3,13,15) 108.9441 calculate D2E/DX2 analytically ! ! A28 A(7,13,14) 111.7091 calculate D2E/DX2 analytically ! ! A29 A(7,13,15) 106.019 calculate D2E/DX2 analytically ! ! A30 A(14,13,15) 110.4213 calculate D2E/DX2 analytically ! ! A31 A(13,15,16) 112.046 calculate D2E/DX2 analytically ! ! A32 A(13,15,17) 109.6771 calculate D2E/DX2 analytically ! ! A33 A(13,15,19) 111.6771 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 114.2563 calculate D2E/DX2 analytically ! ! A35 A(16,15,19) 103.8918 calculate D2E/DX2 analytically ! ! A36 A(17,15,19) 104.9615 calculate D2E/DX2 analytically ! ! A37 A(5,17,15) 109.6783 calculate D2E/DX2 analytically ! ! A38 A(5,17,18) 112.0439 calculate D2E/DX2 analytically ! ! A39 A(5,17,20) 111.6792 calculate D2E/DX2 analytically ! ! A40 A(15,17,18) 114.2579 calculate D2E/DX2 analytically ! ! A41 A(15,17,20) 104.9541 calculate D2E/DX2 analytically ! ! A42 A(18,17,20) 103.8964 calculate D2E/DX2 analytically ! ! A43 A(15,19,21) 108.8651 calculate D2E/DX2 analytically ! ! A44 A(17,20,21) 108.8727 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 106.2769 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 109.7297 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 107.2961 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 109.7494 calculate D2E/DX2 analytically ! ! A49 A(20,21,23) 107.2948 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 116.0263 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -0.0005 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,13) 179.9952 calculate D2E/DX2 analytically ! ! D3 D(5,1,3,4) -179.9908 calculate D2E/DX2 analytically ! ! D4 D(5,1,3,13) 0.0049 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,6) -0.7145 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,10) 122.3426 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,17) -123.3092 calculate D2E/DX2 analytically ! ! D8 D(3,1,5,6) 179.2765 calculate D2E/DX2 analytically ! ! D9 D(3,1,5,10) -57.6664 calculate D2E/DX2 analytically ! ! D10 D(3,1,5,17) 56.6818 calculate D2E/DX2 analytically ! ! D11 D(1,3,13,7) 57.6575 calculate D2E/DX2 analytically ! ! D12 D(1,3,13,14) -179.2861 calculate D2E/DX2 analytically ! ! D13 D(1,3,13,15) -56.6891 calculate D2E/DX2 analytically ! ! D14 D(4,3,13,7) -122.3465 calculate D2E/DX2 analytically ! ! D15 D(4,3,13,14) 0.71 calculate D2E/DX2 analytically ! ! D16 D(4,3,13,15) 123.3069 calculate D2E/DX2 analytically ! ! D17 D(1,5,10,7) 54.7496 calculate D2E/DX2 analytically ! ! D18 D(1,5,10,11) -66.3508 calculate D2E/DX2 analytically ! ! D19 D(1,5,10,12) 177.276 calculate D2E/DX2 analytically ! ! D20 D(6,5,10,7) 178.1223 calculate D2E/DX2 analytically ! ! D21 D(6,5,10,11) 57.022 calculate D2E/DX2 analytically ! ! D22 D(6,5,10,12) -59.3512 calculate D2E/DX2 analytically ! ! D23 D(17,5,10,7) -61.5428 calculate D2E/DX2 analytically ! ! D24 D(17,5,10,11) 177.3569 calculate D2E/DX2 analytically ! ! D25 D(17,5,10,12) 60.9837 calculate D2E/DX2 analytically ! ! D26 D(1,5,17,15) -53.7681 calculate D2E/DX2 analytically ! ! D27 D(1,5,17,18) 178.2402 calculate D2E/DX2 analytically ! ! D28 D(1,5,17,20) 62.1493 calculate D2E/DX2 analytically ! ! D29 D(6,5,17,15) -177.4395 calculate D2E/DX2 analytically ! ! D30 D(6,5,17,18) 54.5689 calculate D2E/DX2 analytically ! ! D31 D(6,5,17,20) -61.522 calculate D2E/DX2 analytically ! ! D32 D(10,5,17,15) 61.3919 calculate D2E/DX2 analytically ! ! D33 D(10,5,17,18) -66.5998 calculate D2E/DX2 analytically ! ! D34 D(10,5,17,20) 177.3093 calculate D2E/DX2 analytically ! ! D35 D(8,7,10,5) 122.2472 calculate D2E/DX2 analytically ! ! D36 D(8,7,10,11) -117.2761 calculate D2E/DX2 analytically ! ! D37 D(8,7,10,12) 0.0069 calculate D2E/DX2 analytically ! ! D38 D(9,7,10,5) -120.4764 calculate D2E/DX2 analytically ! ! D39 D(9,7,10,11) 0.0003 calculate D2E/DX2 analytically ! ! D40 D(9,7,10,12) 117.2833 calculate D2E/DX2 analytically ! ! D41 D(13,7,10,5) 0.0035 calculate D2E/DX2 analytically ! ! D42 D(13,7,10,11) 120.4802 calculate D2E/DX2 analytically ! ! D43 D(13,7,10,12) -122.2368 calculate D2E/DX2 analytically ! ! D44 D(8,7,13,3) -177.2791 calculate D2E/DX2 analytically ! ! D45 D(8,7,13,14) 59.3486 calculate D2E/DX2 analytically ! ! D46 D(8,7,13,15) -60.9852 calculate D2E/DX2 analytically ! ! D47 D(9,7,13,3) 66.3431 calculate D2E/DX2 analytically ! ! D48 D(9,7,13,14) -57.0292 calculate D2E/DX2 analytically ! ! D49 D(9,7,13,15) -177.3629 calculate D2E/DX2 analytically ! ! D50 D(10,7,13,3) -54.7535 calculate D2E/DX2 analytically ! ! D51 D(10,7,13,14) -178.1258 calculate D2E/DX2 analytically ! ! D52 D(10,7,13,15) 61.5405 calculate D2E/DX2 analytically ! ! D53 D(3,13,15,16) -178.2478 calculate D2E/DX2 analytically ! ! D54 D(3,13,15,17) 53.762 calculate D2E/DX2 analytically ! ! D55 D(3,13,15,19) -62.1626 calculate D2E/DX2 analytically ! ! D56 D(7,13,15,16) 66.5933 calculate D2E/DX2 analytically ! ! D57 D(7,13,15,17) -61.397 calculate D2E/DX2 analytically ! ! D58 D(7,13,15,19) -177.3215 calculate D2E/DX2 analytically ! ! D59 D(14,13,15,16) -54.5742 calculate D2E/DX2 analytically ! ! D60 D(14,13,15,17) 177.4355 calculate D2E/DX2 analytically ! ! D61 D(14,13,15,19) 61.511 calculate D2E/DX2 analytically ! ! D62 D(13,15,17,5) 0.006 calculate D2E/DX2 analytically ! ! D63 D(13,15,17,18) 126.7581 calculate D2E/DX2 analytically ! ! D64 D(13,15,17,20) -120.0994 calculate D2E/DX2 analytically ! ! D65 D(16,15,17,5) -126.7468 calculate D2E/DX2 analytically ! ! D66 D(16,15,17,18) 0.0053 calculate D2E/DX2 analytically ! ! D67 D(16,15,17,20) 113.1478 calculate D2E/DX2 analytically ! ! D68 D(19,15,17,5) 120.1125 calculate D2E/DX2 analytically ! ! D69 D(19,15,17,18) -113.1354 calculate D2E/DX2 analytically ! ! D70 D(19,15,17,20) 0.0071 calculate D2E/DX2 analytically ! ! D71 D(13,15,19,21) 103.8882 calculate D2E/DX2 analytically ! ! D72 D(16,15,19,21) -135.1549 calculate D2E/DX2 analytically ! ! D73 D(17,15,19,21) -14.8807 calculate D2E/DX2 analytically ! ! D74 D(5,17,20,21) -103.8967 calculate D2E/DX2 analytically ! ! D75 D(15,17,20,21) 14.8702 calculate D2E/DX2 analytically ! ! D76 D(18,17,20,21) 135.145 calculate D2E/DX2 analytically ! ! D77 D(15,19,21,20) 24.4232 calculate D2E/DX2 analytically ! ! D78 D(15,19,21,22) -94.1764 calculate D2E/DX2 analytically ! ! D79 D(15,19,21,23) 138.9608 calculate D2E/DX2 analytically ! ! D80 D(17,20,21,19) -24.4201 calculate D2E/DX2 analytically ! ! D81 D(17,20,21,22) 94.1666 calculate D2E/DX2 analytically ! ! D82 D(17,20,21,23) -138.9585 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 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= 225 RedAO= T EigKep= 8.32D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 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=329173426. 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) = -500.597631034 A.U. after 12 cycles NFock= 12 Conv=0.50D-08 -V/T= 2.0096 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=329008707. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 8.43D-02 6.50D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 2.16D-02 5.15D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 1.62D-04 2.01D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 4.63D-07 8.39D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 5.08D-10 2.17D-06. 58 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 4.26D-13 5.05D-08. 1 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 3.84D-16 2.23D-09. InvSVY: IOpt=1 It= 1 EMax= 7.77D-16 Solved reduced A of dimension 389 with 72 vectors. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.14382 -19.14381 -10.27130 -10.24019 -10.24001 Alpha occ. eigenvalues -- -10.19495 -10.19492 -10.18969 -10.18950 -10.18457 Alpha occ. eigenvalues -- -10.18373 -1.06255 -0.97526 -0.86235 -0.74944 Alpha occ. eigenvalues -- -0.74909 -0.74100 -0.63553 -0.60860 -0.59271 Alpha occ. eigenvalues -- -0.59187 -0.52505 -0.49612 -0.49559 -0.47679 Alpha occ. eigenvalues -- -0.46050 -0.42977 -0.42415 -0.41194 -0.39933 Alpha occ. eigenvalues -- -0.38802 -0.37961 -0.37532 -0.34928 -0.34130 Alpha occ. eigenvalues -- -0.31723 -0.30618 -0.30421 -0.26365 -0.25415 Alpha occ. eigenvalues -- -0.23247 Alpha virt. eigenvalues -- 0.01359 0.07635 0.09003 0.11833 0.12009 Alpha virt. eigenvalues -- 0.13781 0.13843 0.14083 0.15895 0.15985 Alpha virt. eigenvalues -- 0.16370 0.18073 0.18331 0.19299 0.20193 Alpha virt. eigenvalues -- 0.20936 0.21899 0.22484 0.23166 0.23843 Alpha virt. eigenvalues -- 0.25267 0.28520 0.30433 0.34159 0.40658 Alpha virt. eigenvalues -- 0.40925 0.47667 0.50473 0.52289 0.52808 Alpha virt. eigenvalues -- 0.53400 0.55594 0.55969 0.57944 0.59497 Alpha virt. eigenvalues -- 0.60061 0.61221 0.63358 0.64045 0.65134 Alpha virt. eigenvalues -- 0.67685 0.68222 0.69709 0.72223 0.74121 Alpha virt. eigenvalues -- 0.78796 0.79183 0.80075 0.80827 0.82027 Alpha virt. eigenvalues -- 0.82822 0.83075 0.83758 0.84586 0.84610 Alpha virt. eigenvalues -- 0.86791 0.87900 0.88295 0.90119 0.91687 Alpha virt. eigenvalues -- 0.92949 0.93210 0.95615 0.97088 1.00588 Alpha virt. eigenvalues -- 1.03995 1.07707 1.09464 1.12347 1.14863 Alpha virt. eigenvalues -- 1.18270 1.20176 1.24034 1.26794 1.27048 Alpha virt. eigenvalues -- 1.37508 1.37575 1.42698 1.44244 1.46923 Alpha virt. eigenvalues -- 1.52448 1.53631 1.61518 1.61987 1.64046 Alpha virt. eigenvalues -- 1.64304 1.65058 1.68350 1.71255 1.71540 Alpha virt. eigenvalues -- 1.74675 1.75578 1.77995 1.78733 1.83142 Alpha virt. eigenvalues -- 1.85292 1.87457 1.89410 1.89649 1.91530 Alpha virt. eigenvalues -- 1.93852 1.94641 1.95965 1.96517 1.96624 Alpha virt. eigenvalues -- 2.00373 2.01579 2.03288 2.03497 2.04018 Alpha virt. eigenvalues -- 2.08577 2.10511 2.10598 2.15985 2.18540 Alpha virt. eigenvalues -- 2.20897 2.22597 2.23324 2.27458 2.28783 Alpha virt. eigenvalues -- 2.29854 2.34438 2.34779 2.35287 2.36710 Alpha virt. eigenvalues -- 2.39996 2.41675 2.43609 2.44907 2.46660 Alpha virt. eigenvalues -- 2.47415 2.47727 2.51420 2.54030 2.56580 Alpha virt. eigenvalues -- 2.57652 2.58447 2.61200 2.61665 2.63114 Alpha virt. eigenvalues -- 2.64316 2.64554 2.70238 2.71916 2.73636 Alpha virt. eigenvalues -- 2.74858 2.76249 2.76640 2.77044 2.80014 Alpha virt. eigenvalues -- 2.82607 2.83771 2.87996 2.90337 2.90674 Alpha virt. eigenvalues -- 2.92125 2.95422 3.00198 3.00755 3.09738 Alpha virt. eigenvalues -- 3.22300 3.23201 3.28325 3.29333 3.31524 Alpha virt. eigenvalues -- 3.34378 3.38457 3.40569 3.40737 3.41036 Alpha virt. eigenvalues -- 3.44916 3.53660 3.70193 4.04661 4.26500 Alpha virt. eigenvalues -- 4.32313 4.40260 4.45812 4.57863 4.63319 Alpha virt. eigenvalues -- 4.70332 4.77458 4.85357 5.17520 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.901956 0.380119 0.652446 -0.045301 0.357390 -0.035986 2 H 0.380119 0.621786 -0.045298 -0.006386 -0.042625 -0.006587 3 C 0.652446 -0.045298 4.901958 0.380121 -0.045733 0.006185 4 H -0.045301 -0.006386 0.380121 0.621786 0.004986 -0.000133 5 C 0.357390 -0.042625 -0.045733 0.004986 5.045809 0.378972 6 H -0.035986 -0.006587 0.006185 -0.000133 0.378972 0.637778 7 C -0.030732 -0.000013 -0.033970 0.002832 -0.044860 0.005259 8 H 0.001075 0.000020 0.005171 -0.000201 0.001138 -0.000153 9 H 0.002141 -0.000020 -0.005096 0.000664 0.001631 -0.000136 10 C -0.033971 0.002832 -0.030724 -0.000013 0.325250 -0.034391 11 H -0.005096 0.000664 0.002139 -0.000020 -0.025248 -0.002900 12 H 0.005171 -0.000201 0.001074 0.000020 -0.034658 -0.002162 13 C -0.045732 0.004986 0.357393 -0.042626 0.005034 0.000011 14 H 0.006185 -0.000133 -0.035988 -0.006587 0.000011 0.000001 15 C -0.027031 0.000151 -0.027846 0.002060 -0.048753 0.005130 16 H 0.000721 0.000017 0.005447 -0.000176 0.002684 -0.000151 17 C -0.027847 0.002059 -0.027030 0.000151 0.338414 -0.035311 18 H 0.005447 -0.000176 0.000721 0.000017 -0.056086 -0.004349 19 O -0.001021 -0.000029 0.006051 0.000225 0.000126 -0.000061 20 O 0.006052 0.000225 -0.001021 -0.000029 -0.051142 0.000406 21 C -0.000770 -0.000170 -0.000770 -0.000171 -0.000573 -0.000346 22 H 0.001916 0.000446 0.001921 0.000447 0.002844 0.000110 23 H 0.000415 -0.000003 0.000415 -0.000003 -0.000375 -0.000002 7 8 9 10 11 12 1 C -0.030732 0.001075 0.002141 -0.033971 -0.005096 0.005171 2 H -0.000013 0.000020 -0.000020 0.002832 0.000664 -0.000201 3 C -0.033970 0.005171 -0.005096 -0.030724 0.002139 0.001074 4 H 0.002832 -0.000201 0.000664 -0.000013 -0.000020 0.000020 5 C -0.044860 0.001138 0.001631 0.325250 -0.025248 -0.034658 6 H 0.005259 -0.000153 -0.000136 -0.034391 -0.002900 -0.002162 7 C 5.010454 0.368997 0.373739 0.352961 -0.031916 -0.033161 8 H 0.368997 0.643551 -0.038058 -0.033164 0.004698 -0.010528 9 H 0.373739 -0.038058 0.627448 -0.031922 -0.012645 0.004699 10 C 0.352961 -0.033164 -0.031922 5.010431 0.373745 0.369002 11 H -0.031916 0.004698 -0.012645 0.373745 0.627443 -0.038064 12 H -0.033161 -0.010528 0.004699 0.369002 -0.038064 0.643551 13 C 0.325246 -0.034656 -0.025246 -0.044856 0.001631 0.001137 14 H -0.034389 -0.002162 -0.002899 0.005257 -0.000136 -0.000153 15 C -0.037355 -0.005480 0.003786 -0.014503 0.000238 0.001433 16 H -0.000598 0.005164 -0.000212 0.000386 0.000021 -0.000348 17 C -0.014509 0.001434 0.000238 -0.037355 0.003786 -0.005480 18 H 0.000386 -0.000347 0.000021 -0.000596 -0.000212 0.005164 19 O 0.002938 0.000059 -0.000068 0.000231 0.000001 0.000001 20 O 0.000231 0.000001 0.000001 0.002937 -0.000068 0.000059 21 C -0.000045 -0.000005 0.000002 -0.000045 0.000002 -0.000005 22 H -0.000111 -0.000003 0.000002 -0.000111 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 -0.045732 0.006185 -0.027031 0.000721 -0.027847 0.005447 2 H 0.004986 -0.000133 0.000151 0.000017 0.002059 -0.000176 3 C 0.357393 -0.035988 -0.027846 0.005447 -0.027030 0.000721 4 H -0.042626 -0.006587 0.002060 -0.000176 0.000151 0.000017 5 C 0.005034 0.000011 -0.048753 0.002684 0.338414 -0.056086 6 H 0.000011 0.000001 0.005130 -0.000151 -0.035311 -0.004349 7 C 0.325246 -0.034389 -0.037355 -0.000598 -0.014509 0.000386 8 H -0.034656 -0.002162 -0.005480 0.005164 0.001434 -0.000347 9 H -0.025246 -0.002899 0.003786 -0.000212 0.000238 0.000021 10 C -0.044856 0.005257 -0.014503 0.000386 -0.037355 -0.000596 11 H 0.001631 -0.000136 0.000238 0.000021 0.003786 -0.000212 12 H 0.001137 -0.000153 0.001433 -0.000348 -0.005480 0.005164 13 C 5.045797 0.378976 0.338400 -0.056084 -0.048751 0.002685 14 H 0.378976 0.637771 -0.035314 -0.004349 0.005131 -0.000151 15 C 0.338400 -0.035314 4.854635 0.375959 0.323344 -0.032188 16 H -0.056084 -0.004349 0.375959 0.647284 -0.032190 -0.005644 17 C -0.048751 0.005131 0.323344 -0.032190 4.854614 0.375958 18 H 0.002685 -0.000151 -0.032188 -0.005644 0.375958 0.647276 19 O -0.051151 0.000407 0.231389 -0.042234 -0.034846 0.002215 20 O 0.000123 -0.000061 -0.034849 0.002216 0.231381 -0.042229 21 C -0.000575 -0.000347 -0.052689 0.006110 -0.052704 0.006108 22 H 0.002844 0.000111 0.000594 -0.000472 0.000597 -0.000472 23 H -0.000375 -0.000002 0.003360 0.000124 0.003361 0.000124 19 20 21 22 23 1 C -0.001021 0.006052 -0.000770 0.001916 0.000415 2 H -0.000029 0.000225 -0.000170 0.000446 -0.000003 3 C 0.006051 -0.001021 -0.000770 0.001921 0.000415 4 H 0.000225 -0.000029 -0.000171 0.000447 -0.000003 5 C 0.000126 -0.051142 -0.000573 0.002844 -0.000375 6 H -0.000061 0.000406 -0.000346 0.000110 -0.000002 7 C 0.002938 0.000231 -0.000045 -0.000111 0.000013 8 H 0.000059 0.000001 -0.000005 -0.000003 0.000000 9 H -0.000068 0.000001 0.000002 0.000002 0.000000 10 C 0.000231 0.002937 -0.000045 -0.000111 0.000013 11 H 0.000001 -0.000068 0.000002 0.000002 0.000000 12 H 0.000001 0.000059 -0.000005 -0.000003 0.000000 13 C -0.051151 0.000123 -0.000575 0.002844 -0.000375 14 H 0.000407 -0.000061 -0.000347 0.000111 -0.000002 15 C 0.231389 -0.034849 -0.052689 0.000594 0.003360 16 H -0.042234 0.002216 0.006110 -0.000472 0.000124 17 C -0.034846 0.231381 -0.052704 0.000597 0.003361 18 H 0.002215 -0.042229 0.006108 -0.000472 0.000124 19 O 8.297956 -0.048715 0.253094 -0.049080 -0.033016 20 O -0.048715 8.297881 0.253144 -0.049059 -0.033026 21 C 0.253094 0.253144 4.545746 0.364259 0.373360 22 H -0.049080 -0.049059 0.364259 0.688005 -0.059922 23 H -0.033016 -0.033026 0.373360 -0.059922 0.641608 Mulliken charges: 1 1 C -0.067545 2 H 0.088337 3 C -0.067565 4 H 0.088337 5 C -0.114234 6 H 0.088817 7 C -0.181396 8 H 0.093450 9 H 0.101933 10 C -0.181393 11 H 0.101935 12 H 0.093451 13 C -0.114211 14 H 0.088822 15 C 0.175530 16 H 0.096323 17 C 0.175556 18 H 0.096328 19 O -0.534473 20 O -0.534458 21 C 0.307390 22 H 0.095135 23 H 0.103931 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.020792 3 C 0.020772 5 C -0.025417 7 C 0.013986 10 C 0.013993 13 C -0.025389 15 C 0.271854 17 C 0.271884 19 O -0.534473 20 O -0.534458 21 C 0.506456 APT charges: 1 1 C -0.473062 2 H 0.520283 3 C -0.473118 4 H 0.520263 5 C -0.516009 6 H 0.474486 7 C -0.912495 8 H 0.418574 9 H 0.509069 10 C -0.912406 11 H 0.509095 12 H 0.418567 13 C -0.515982 14 H 0.474476 15 C -0.276253 16 H 0.450628 17 C -0.276222 18 H 0.450634 19 O -0.398096 20 O -0.398139 21 C -0.459551 22 H 0.246438 23 H 0.618818 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.047221 3 C 0.047146 5 C -0.041522 7 C 0.015149 10 C 0.015256 13 C -0.041506 15 C 0.174375 17 C 0.174412 19 O -0.398096 20 O -0.398139 21 C 0.405705 Electronic spatial extent (au): = 1341.6328 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7124 Y= -0.0001 Z= 0.1865 Tot= 1.7225 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.1022 YY= -66.7318 ZZ= -62.0435 XY= 0.0001 XZ= 2.0838 YZ= 0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1430 YY= -1.7726 ZZ= 2.9156 XY= 0.0001 XZ= 2.0838 YZ= 0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.6840 YYY= -0.0003 ZZZ= -2.0307 XYY= -6.9799 XXY= -0.0041 XXZ= 3.5062 XZZ= 5.4460 YZZ= -0.0001 YYZ= 1.8115 XYZ= 0.0014 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -888.5973 YYYY= -450.4006 ZZZZ= -350.7491 XXXY= -0.0056 XXXZ= 5.6009 YYYX= 0.0050 YYYZ= 0.0003 ZZZX= -2.1666 ZZZY= 0.0014 XXYY= -251.5974 XXZZ= -221.5619 YYZZ= -128.1036 XXYZ= 0.0017 YYXZ= -1.1948 ZZXY= 0.0017 N-N= 6.733867501852D+02 E-N=-2.512036451523D+03 KE= 4.958218900657D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 124.521 0.007 146.887 5.708 0.002 128.141 Calling FoFJK, ICntrl= 100147 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 0.000570315 0.002831608 -0.006436324 2 1 0.000469778 0.000523534 0.006895990 3 6 0.000560890 -0.002837821 -0.006438392 4 1 0.000468651 -0.000524018 0.006897217 5 6 -0.001168614 -0.001785382 -0.004299586 6 1 0.000200891 0.009139324 -0.001309062 7 6 -0.009061985 0.008517940 -0.000881708 8 1 0.001669885 -0.001039848 0.003421450 9 1 0.005472047 -0.001452151 -0.003393414 10 6 -0.009030438 -0.008525282 -0.000872386 11 1 0.005470322 0.001466153 -0.003394929 12 1 0.001668246 0.001046286 0.003419116 13 6 -0.001187605 0.001788036 -0.004304386 14 1 0.000197186 -0.009140775 -0.001311073 15 6 0.013431168 0.006399728 0.003554662 16 1 -0.006835176 -0.005607345 0.005039971 17 6 0.013428709 -0.006376330 0.003580909 18 1 -0.006825803 0.005606296 0.005035167 19 8 0.001962676 -0.011889928 0.005385999 20 8 0.001966180 0.011853014 0.005401996 21 6 -0.019732405 0.000030475 -0.022948922 22 1 0.007537027 -0.000024630 -0.001219203 23 1 -0.001231947 0.000001114 0.008176905 ------------------------------------------------------------------- Cartesian Forces: Max 0.022948922 RMS 0.006490162 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013646025 RMS 0.002953701 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 -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00145 0.00299 0.00653 0.01079 0.01356 Eigenvalues --- 0.01904 0.02155 0.02557 0.02565 0.03321 Eigenvalues --- 0.03417 0.03954 0.03967 0.04044 0.04269 Eigenvalues --- 0.04472 0.04794 0.05515 0.06045 0.06461 Eigenvalues --- 0.06842 0.06926 0.07741 0.07779 0.07993 Eigenvalues --- 0.08586 0.08857 0.09579 0.09922 0.09949 Eigenvalues --- 0.10524 0.10609 0.10887 0.11291 0.12025 Eigenvalues --- 0.16582 0.16779 0.19201 0.19892 0.21846 Eigenvalues --- 0.22194 0.23626 0.24120 0.24978 0.25287 Eigenvalues --- 0.26626 0.27551 0.28174 0.29707 0.31223 Eigenvalues --- 0.31263 0.31301 0.31455 0.31568 0.31608 Eigenvalues --- 0.32150 0.32468 0.32494 0.33891 0.37553 Eigenvalues --- 0.37651 0.37661 0.52041 RFO step: Lambda=-8.82484158D-03 EMin= 1.44969476D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03074246 RMS(Int)= 0.00090556 Iteration 2 RMS(Cart)= 0.00080996 RMS(Int)= 0.00033870 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00033870 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03746 0.00526 0.00000 0.01388 0.01388 2.05133 R2 2.53488 -0.00498 0.00000 -0.00543 -0.00577 2.52911 R3 2.86181 -0.00018 0.00000 -0.00567 -0.00581 2.85599 R4 2.03746 0.00526 0.00000 0.01388 0.01388 2.05133 R5 2.86179 -0.00017 0.00000 -0.00565 -0.00579 2.85599 R6 2.09217 -0.00918 0.00000 -0.02682 -0.02682 2.06536 R7 2.93753 0.00082 0.00000 0.00453 0.00454 2.94207 R8 2.93533 -0.00292 0.00000 -0.00834 -0.00823 2.92710 R9 2.08389 -0.00372 0.00000 -0.01150 -0.01150 2.07240 R10 2.08712 -0.00654 0.00000 -0.02110 -0.02110 2.06601 R11 2.92257 0.00266 0.00000 0.01466 0.01468 2.93726 R12 2.93753 0.00082 0.00000 0.00453 0.00454 2.94207 R13 2.08713 -0.00654 0.00000 -0.02112 -0.02112 2.06601 R14 2.08389 -0.00372 0.00000 -0.01150 -0.01150 2.07240 R15 2.09218 -0.00918 0.00000 -0.02682 -0.02682 2.06536 R16 2.93526 -0.00291 0.00000 -0.00827 -0.00816 2.92710 R17 2.09018 -0.00676 0.00000 -0.01804 -0.01804 2.07214 R18 2.94554 -0.00422 0.00000 -0.00965 -0.00969 2.93585 R19 2.72897 -0.00587 0.00000 -0.03301 -0.03310 2.69587 R20 2.09016 -0.00675 0.00000 -0.01802 -0.01802 2.07214 R21 2.72896 -0.00587 0.00000 -0.03300 -0.03309 2.69588 R22 2.72117 -0.01364 0.00000 -0.05188 -0.05160 2.66958 R23 2.72107 -0.01365 0.00000 -0.05177 -0.05148 2.66959 R24 2.07686 -0.00269 0.00000 0.00062 0.00062 2.07748 R25 2.07524 -0.00325 0.00000 -0.00317 -0.00317 2.07207 A1 2.20504 -0.00456 0.00000 -0.03760 -0.03761 2.16743 A2 2.07706 0.00465 0.00000 0.04114 0.04113 2.11819 A3 2.00109 -0.00009 0.00000 -0.00354 -0.00353 1.99756 A4 2.20505 -0.00456 0.00000 -0.03761 -0.03762 2.16743 A5 2.00107 -0.00008 0.00000 -0.00352 -0.00351 1.99756 A6 2.07707 0.00464 0.00000 0.04113 0.04112 2.11819 A7 1.95864 0.00058 0.00000 0.00711 0.00700 1.96564 A8 1.87226 0.00145 0.00000 0.01460 0.01465 1.88692 A9 1.90138 -0.00123 0.00000 -0.00180 -0.00167 1.89971 A10 1.94969 -0.00170 0.00000 -0.01196 -0.01197 1.93772 A11 1.92722 -0.00052 0.00000 -0.00976 -0.00983 1.91739 A12 1.85041 0.00150 0.00000 0.00226 0.00213 1.85254 A13 1.85321 -0.00008 0.00000 0.00897 0.00892 1.86212 A14 1.93434 0.00067 0.00000 0.00175 0.00165 1.93599 A15 1.92603 -0.00034 0.00000 -0.01170 -0.01173 1.91431 A16 1.92445 0.00120 0.00000 0.01057 0.01052 1.93497 A17 1.90659 0.00022 0.00000 -0.00055 -0.00050 1.90610 A18 1.91817 -0.00160 0.00000 -0.00842 -0.00847 1.90970 A19 1.91807 -0.00158 0.00000 -0.00832 -0.00837 1.90970 A20 1.90653 0.00022 0.00000 -0.00049 -0.00044 1.90609 A21 1.92600 -0.00034 0.00000 -0.01168 -0.01171 1.91429 A22 1.92459 0.00119 0.00000 0.01044 0.01039 1.93498 A23 1.93443 0.00066 0.00000 0.00167 0.00157 1.93600 A24 1.85319 -0.00007 0.00000 0.00898 0.00894 1.86212 A25 1.87224 0.00146 0.00000 0.01461 0.01466 1.88690 A26 1.95864 0.00059 0.00000 0.00710 0.00700 1.96564 A27 1.90143 -0.00124 0.00000 -0.00182 -0.00170 1.89973 A28 1.94969 -0.00170 0.00000 -0.01196 -0.01197 1.93772 A29 1.85038 0.00150 0.00000 0.00229 0.00215 1.85253 A30 1.92722 -0.00052 0.00000 -0.00975 -0.00983 1.91739 A31 1.95557 -0.00290 0.00000 -0.04189 -0.04336 1.91221 A32 1.91423 0.00011 0.00000 -0.00239 -0.00247 1.91176 A33 1.94913 0.00281 0.00000 0.03326 0.03330 1.98243 A34 1.99415 -0.00029 0.00000 -0.02884 -0.03015 1.96400 A35 1.81325 0.00206 0.00000 0.05029 0.05106 1.86431 A36 1.83192 -0.00143 0.00000 -0.00287 -0.00313 1.82879 A37 1.91425 0.00011 0.00000 -0.00241 -0.00249 1.91176 A38 1.95553 -0.00289 0.00000 -0.04184 -0.04331 1.91222 A39 1.94917 0.00281 0.00000 0.03321 0.03324 1.98241 A40 1.99418 -0.00030 0.00000 -0.02887 -0.03017 1.96400 A41 1.83179 -0.00141 0.00000 -0.00274 -0.00300 1.82879 A42 1.81333 0.00205 0.00000 0.05022 0.05099 1.86432 A43 1.90005 -0.00065 0.00000 -0.00475 -0.00446 1.89559 A44 1.90019 -0.00067 0.00000 -0.00487 -0.00459 1.89560 A45 1.85488 0.00435 0.00000 0.02538 0.02501 1.87989 A46 1.91515 0.00088 0.00000 0.01555 0.01502 1.93017 A47 1.87267 0.00112 0.00000 0.02604 0.02506 1.89773 A48 1.91549 0.00084 0.00000 0.01521 0.01468 1.93017 A49 1.87265 0.00111 0.00000 0.02607 0.02509 1.89774 A50 2.02504 -0.00731 0.00000 -0.09813 -0.09802 1.92702 D1 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D2 3.14151 -0.00004 0.00000 0.00016 0.00010 -3.14158 D3 -3.14143 0.00004 0.00000 -0.00019 -0.00013 -3.14156 D4 0.00009 0.00000 0.00000 -0.00005 -0.00005 0.00003 D5 -0.01247 -0.00023 0.00000 -0.00198 -0.00206 -0.01454 D6 2.13528 -0.00098 0.00000 -0.00238 -0.00237 2.13291 D7 -2.15215 0.00091 0.00000 0.00693 0.00693 -2.14522 D8 3.12897 -0.00026 0.00000 -0.00179 -0.00193 3.12704 D9 -1.00647 -0.00101 0.00000 -0.00219 -0.00223 -1.00870 D10 0.98928 0.00087 0.00000 0.00712 0.00707 0.99635 D11 1.00631 0.00102 0.00000 0.00231 0.00235 1.00867 D12 -3.12913 0.00027 0.00000 0.00191 0.00205 -3.12708 D13 -0.98941 -0.00087 0.00000 -0.00702 -0.00697 -0.99638 D14 -2.13535 0.00099 0.00000 0.00244 0.00243 -2.13292 D15 0.01239 0.00023 0.00000 0.00204 0.00212 0.01451 D16 2.15211 -0.00090 0.00000 -0.00689 -0.00690 2.14522 D17 0.95556 0.00015 0.00000 0.00002 0.00006 0.95562 D18 -1.15804 -0.00046 0.00000 -0.00735 -0.00724 -1.16527 D19 3.09405 -0.00031 0.00000 -0.01124 -0.01109 3.08296 D20 3.10882 0.00080 0.00000 0.01126 0.01113 3.11995 D21 0.99522 0.00018 0.00000 0.00389 0.00383 0.99905 D22 -1.03587 0.00034 0.00000 0.00000 -0.00002 -1.03590 D23 -1.07412 0.00015 0.00000 -0.00594 -0.00611 -1.08024 D24 3.09546 -0.00047 0.00000 -0.01331 -0.01341 3.08205 D25 1.06437 -0.00031 0.00000 -0.01720 -0.01727 1.04710 D26 -0.93843 -0.00089 0.00000 -0.00737 -0.00729 -0.94572 D27 3.11088 0.00164 0.00000 0.06503 0.06437 -3.10794 D28 1.08471 -0.00089 0.00000 0.00739 0.00747 1.09218 D29 -3.09690 -0.00045 0.00000 -0.00863 -0.00848 -3.10538 D30 0.95241 0.00208 0.00000 0.06377 0.06318 1.01558 D31 -1.07376 -0.00045 0.00000 0.00613 0.00627 -1.06749 D32 1.07149 0.00098 0.00000 0.00988 0.01004 1.08153 D33 -1.16239 0.00351 0.00000 0.08228 0.08170 -1.08069 D34 3.09463 0.00097 0.00000 0.02464 0.02479 3.11942 D35 2.13362 -0.00107 0.00000 -0.01931 -0.01931 2.11431 D36 -2.04685 -0.00105 0.00000 -0.01860 -0.01865 -2.06551 D37 0.00012 0.00000 0.00000 -0.00005 -0.00005 0.00007 D38 -2.10271 -0.00001 0.00000 -0.00066 -0.00061 -2.10332 D39 0.00001 0.00000 0.00000 0.00005 0.00005 0.00005 D40 2.04698 0.00105 0.00000 0.01860 0.01865 2.06563 D41 0.00006 0.00000 0.00000 -0.00001 -0.00001 0.00005 D42 2.10278 0.00002 0.00000 0.00070 0.00065 2.10342 D43 -2.13343 0.00106 0.00000 0.01925 0.01925 -2.11418 D44 -3.09410 0.00031 0.00000 0.01122 0.01107 -3.08303 D45 1.03583 -0.00034 0.00000 -0.00002 0.00001 1.03584 D46 -1.06439 0.00031 0.00000 0.01717 0.01723 -1.04716 D47 1.15791 0.00047 0.00000 0.00740 0.00729 1.16519 D48 -0.99535 -0.00018 0.00000 -0.00384 -0.00378 -0.99912 D49 -3.09557 0.00047 0.00000 0.01334 0.01345 -3.08212 D50 -0.95563 -0.00015 0.00000 -0.00002 -0.00007 -0.95569 D51 -3.10888 -0.00080 0.00000 -0.01126 -0.01113 -3.12001 D52 1.07408 -0.00015 0.00000 0.00592 0.00609 1.08018 D53 -3.11101 -0.00164 0.00000 -0.06500 -0.06434 3.10783 D54 0.93832 0.00089 0.00000 0.00738 0.00730 0.94562 D55 -1.08494 0.00091 0.00000 -0.00727 -0.00735 -1.09229 D56 1.16227 -0.00351 0.00000 -0.08226 -0.08168 1.08060 D57 -1.07158 -0.00098 0.00000 -0.00988 -0.01004 -1.08162 D58 -3.09484 -0.00096 0.00000 -0.02453 -0.02468 -3.11953 D59 -0.95250 -0.00208 0.00000 -0.06376 -0.06317 -1.01567 D60 3.09683 0.00044 0.00000 0.00862 0.00847 3.10530 D61 1.07357 0.00047 0.00000 -0.00603 -0.00618 1.06739 D62 0.00010 0.00000 0.00000 -0.00003 -0.00003 0.00007 D63 2.21235 -0.00404 0.00000 -0.08102 -0.08073 2.13161 D64 -2.09613 -0.00257 0.00000 -0.03644 -0.03637 -2.13250 D65 -2.21215 0.00404 0.00000 0.08097 0.08069 -2.13146 D66 0.00009 0.00000 0.00000 -0.00001 -0.00001 0.00008 D67 1.97480 0.00147 0.00000 0.04457 0.04435 2.01915 D68 2.09636 0.00257 0.00000 0.03637 0.03630 2.13266 D69 -1.97459 -0.00147 0.00000 -0.04461 -0.04439 -2.01898 D70 0.00012 0.00000 0.00000 -0.00003 -0.00003 0.00009 D71 1.81319 0.00146 0.00000 0.02752 0.02739 1.84058 D72 -2.35890 0.00074 0.00000 0.02562 0.02648 -2.33242 D73 -0.25972 0.00071 0.00000 0.01471 0.01447 -0.24525 D74 -1.81334 -0.00146 0.00000 -0.02751 -0.02738 -1.84072 D75 0.25953 -0.00071 0.00000 -0.01467 -0.01444 0.24510 D76 2.35873 -0.00074 0.00000 -0.02561 -0.02646 2.33227 D77 0.42627 0.00027 0.00000 -0.01708 -0.01701 0.40925 D78 -1.64369 -0.00365 0.00000 -0.05774 -0.05809 -1.70178 D79 2.42532 0.00414 0.00000 0.03691 0.03753 2.46286 D80 -0.42621 -0.00027 0.00000 0.01709 0.01702 -0.40919 D81 1.64352 0.00368 0.00000 0.05798 0.05833 1.70184 D82 -2.42528 -0.00414 0.00000 -0.03688 -0.03751 -2.46279 Item Value Threshold Converged? Maximum Force 0.013646 0.000450 NO RMS Force 0.002954 0.000300 NO Maximum Displacement 0.167306 0.001800 NO RMS Displacement 0.030893 0.001200 NO Predicted change in Energy=-4.909574D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.616902 -0.669233 1.481652 2 1 0 -0.544157 -1.279207 2.376634 3 6 0 -0.616767 0.669115 1.481728 4 1 0 -0.543891 1.278972 2.376779 5 6 0 -0.728482 -1.294722 0.110369 6 1 0 -0.711133 -2.387011 0.143840 7 6 0 -2.038435 0.777342 -0.552487 8 1 0 -2.115160 1.169089 -1.573918 9 1 0 -2.898614 1.166758 -0.001374 10 6 0 -2.038543 -0.776988 -0.552620 11 1 0 -2.898801 -1.166394 -0.001625 12 1 0 -2.115252 -1.168558 -1.574121 13 6 0 -0.728269 1.294785 0.110520 14 1 0 -0.710744 2.387067 0.144119 15 6 0 0.434598 0.776780 -0.771899 16 1 0 0.345231 1.196949 -1.780783 17 6 0 0.434509 -0.776804 -0.771941 18 1 0 0.345176 -1.196907 -1.780856 19 8 0 1.725625 1.140677 -0.286109 20 8 0 1.725454 -1.140874 -0.286050 21 6 0 2.329180 -0.000125 0.288306 22 1 0 2.195661 -0.000086 1.379524 23 1 0 3.395671 -0.000205 0.033561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085520 0.000000 3 C 1.338348 2.145248 0.000000 4 H 2.145247 2.558178 1.085519 0.000000 5 C 1.511325 2.273802 2.397866 3.434325 0.000000 6 H 2.179308 2.498096 3.337478 4.295744 1.092939 7 C 2.872465 3.878403 2.484126 3.326544 2.539450 8 H 3.867908 4.906023 3.439786 4.253113 3.290906 9 H 3.282749 4.145013 2.766598 3.348571 3.283419 10 C 2.484138 3.326552 2.872496 3.878445 1.556876 11 H 2.766649 3.348611 3.282851 4.145145 2.176992 12 H 3.439786 4.253122 3.867908 4.906036 2.185533 13 C 2.397869 3.434328 1.511326 2.273802 2.589507 14 H 3.337480 4.295747 2.179309 2.498097 3.681987 15 C 2.876648 3.885654 2.489136 3.335238 2.534221 16 H 3.879668 4.920008 3.442096 4.252363 3.307226 17 C 2.489120 3.335225 2.876611 3.885604 1.548954 18 H 3.442091 4.252342 3.879669 4.919995 2.176934 19 O 3.447925 4.254169 2.972275 3.501542 3.480087 20 O 2.972178 3.501450 3.447767 4.253967 2.490505 21 C 3.248258 3.775346 3.248191 3.775228 3.325198 22 H 2.892871 3.183863 2.892755 3.183654 3.440560 23 H 4.318021 4.759000 4.317966 4.758898 4.323229 6 7 8 9 10 6 H 0.000000 7 C 3.501390 0.000000 8 H 4.191399 1.096665 0.000000 9 H 4.175576 1.093287 1.756900 0.000000 10 C 2.199829 1.554330 2.199121 2.195846 0.000000 11 H 2.509374 2.195857 2.922444 2.333152 1.093287 12 H 2.531317 2.199128 2.337646 2.922479 1.096665 13 C 3.681987 1.556875 2.185543 2.176995 2.539452 14 H 4.774078 2.199827 2.531305 2.509402 3.501391 15 C 3.487241 2.482747 2.701556 3.443268 2.928943 16 H 4.202957 2.714156 2.469229 3.699964 3.329743 17 C 2.178053 2.928989 3.306127 3.934579 2.482758 18 H 2.497316 3.329887 3.419651 4.390403 2.714224 19 O 4.308971 3.790925 4.051035 4.633070 4.232898 20 O 2.770310 4.232894 4.663137 5.175732 3.790929 21 C 3.868023 4.515246 4.958538 5.364267 4.515272 22 H 3.959012 4.718541 5.354714 5.405557 4.718606 23 H 4.751299 5.520646 5.858369 6.401643 5.520659 11 12 13 14 15 11 H 0.000000 12 H 1.756900 0.000000 13 C 3.283472 3.290865 0.000000 14 H 4.175635 4.191355 1.092939 0.000000 15 C 3.934565 3.306000 1.548953 2.178055 0.000000 16 H 4.390278 3.419402 2.176925 2.497341 1.096528 17 C 3.443272 2.701526 2.534220 3.487241 1.553584 18 H 3.699997 2.469260 3.307283 4.203019 2.218430 19 O 5.175792 4.663033 2.490514 2.770284 1.426591 20 O 4.633064 4.051038 3.480008 4.308883 2.362150 21 C 5.364330 4.958513 3.325116 3.867896 2.305875 22 H 5.405682 5.354747 3.440412 3.958777 2.886778 23 H 6.401688 5.858324 4.323170 4.751203 3.165505 16 17 18 19 20 16 H 0.000000 17 C 2.218431 0.000000 18 H 2.393857 1.096529 0.000000 19 O 2.035363 2.362149 3.099066 0.000000 20 O 3.099138 1.426596 2.035375 2.281551 0.000000 21 C 3.106472 2.305891 3.106444 1.412679 1.412685 22 H 3.852859 2.886823 3.852879 2.072826 2.072830 23 H 3.745691 3.165505 3.745628 2.047646 2.047658 21 22 23 21 C 0.000000 22 H 1.099356 0.000000 23 H 1.096493 1.803230 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 -0.622342 -0.669279 1.477740 2 1 0 -0.553337 -1.279259 2.373014 3 6 0 -0.622276 0.669070 1.477831 4 1 0 -0.553203 1.278920 2.373188 5 6 0 -0.728112 -1.294758 0.105992 6 1 0 -0.710848 -2.387047 0.139523 7 6 0 -2.035367 0.777246 -0.562354 8 1 0 -2.107808 1.169000 -1.584095 9 1 0 -2.897880 1.166612 -0.014866 10 6 0 -2.035395 -0.777084 -0.562505 11 1 0 -2.897946 -1.166540 -0.015144 12 1 0 -2.107779 -1.168646 -1.584324 13 6 0 -0.728033 1.294749 0.106172 14 1 0 -0.710705 2.387032 0.139857 15 6 0 0.438569 0.776814 -0.771346 16 1 0 0.353431 1.196990 -1.780592 17 6 0 0.438559 -0.776771 -0.771405 18 1 0 0.353499 -1.196867 -1.780692 19 8 0 1.727519 1.140772 -0.280117 20 8 0 1.727464 -1.140780 -0.280083 21 6 0 2.328707 -0.000006 0.296823 22 1 0 2.190592 0.000013 1.387469 23 1 0 3.396261 -0.000029 0.046574 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0418504 1.1658575 1.0628737 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 675.4304114098 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= 225 RedAO= T EigKep= 8.37D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex2\exo\endo product 631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000004 0.002086 -0.000026 Ang= -0.24 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=329173426. 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) = -500.602408994 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0091 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 -0.000090200 -0.000340977 -0.000314588 2 1 0.000026539 0.000136762 0.000384983 3 6 -0.000091797 0.000341187 -0.000314431 4 1 0.000025399 -0.000136642 0.000385147 5 6 -0.000532273 0.000612572 -0.000356979 6 1 0.000187223 -0.000122200 0.000075060 7 6 -0.000491263 0.000591991 -0.000186546 8 1 0.000295468 -0.000090133 -0.000016181 9 1 0.000041015 0.000130076 0.000072281 10 6 -0.000487726 -0.000594005 -0.000185670 11 1 0.000040133 -0.000128854 0.000072110 12 1 0.000294754 0.000090952 -0.000016322 13 6 -0.000533131 -0.000613137 -0.000356776 14 1 0.000187778 0.000122161 0.000074760 15 6 0.001232848 0.000998863 0.000435356 16 1 -0.001000144 -0.000821490 -0.000283692 17 6 0.001232875 -0.000997889 0.000437082 18 1 -0.001000316 0.000821642 -0.000283595 19 8 -0.000249949 0.000969209 0.000226895 20 8 -0.000249782 -0.000967940 0.000227239 21 6 0.000277794 -0.000001022 -0.000864391 22 1 0.000642820 -0.000000780 0.000268514 23 1 0.000241936 -0.000000347 0.000519743 ------------------------------------------------------------------- Cartesian Forces: Max 0.001232875 RMS 0.000490868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000760070 RMS 0.000218294 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= -4.78D-03 DEPred=-4.91D-03 R= 9.73D-01 TightC=F SS= 1.41D+00 RLast= 3.36D-01 DXNew= 5.0454D-01 1.0071D+00 Trust test= 9.73D-01 RLast= 3.36D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00145 0.00299 0.00653 0.01079 0.01355 Eigenvalues --- 0.01905 0.02154 0.02564 0.02579 0.03320 Eigenvalues --- 0.03415 0.03967 0.03972 0.04044 0.04268 Eigenvalues --- 0.04472 0.04793 0.05526 0.06041 0.06459 Eigenvalues --- 0.06841 0.06923 0.07741 0.07838 0.08042 Eigenvalues --- 0.08593 0.08855 0.09575 0.09912 0.09945 Eigenvalues --- 0.10488 0.10604 0.10844 0.11291 0.12021 Eigenvalues --- 0.16590 0.16772 0.19198 0.19888 0.21845 Eigenvalues --- 0.22199 0.23625 0.24120 0.24972 0.25283 Eigenvalues --- 0.26615 0.27847 0.28169 0.29673 0.31213 Eigenvalues --- 0.31263 0.31301 0.31505 0.31568 0.31611 Eigenvalues --- 0.32150 0.32453 0.32544 0.33964 0.37513 Eigenvalues --- 0.37661 0.38043 0.52086 RFO step: Lambda=-1.17013620D-04 EMin= 1.44967750D-03 Quartic linear search produced a step of 0.06879. Iteration 1 RMS(Cart)= 0.00962522 RMS(Int)= 0.00007552 Iteration 2 RMS(Cart)= 0.00008378 RMS(Int)= 0.00003427 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003427 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05133 0.00024 0.00095 -0.00030 0.00066 2.05199 R2 2.52911 0.00025 -0.00040 0.00070 0.00026 2.52938 R3 2.85599 0.00008 -0.00040 -0.00037 -0.00078 2.85521 R4 2.05133 0.00024 0.00095 -0.00030 0.00066 2.05199 R5 2.85599 0.00008 -0.00040 -0.00037 -0.00078 2.85521 R6 2.06536 0.00013 -0.00184 0.00252 0.00068 2.06603 R7 2.94207 0.00007 0.00031 -0.00003 0.00029 2.94236 R8 2.92710 0.00016 -0.00057 0.00106 0.00051 2.92761 R9 2.07240 -0.00004 -0.00079 0.00061 -0.00018 2.07222 R10 2.06601 0.00005 -0.00145 0.00143 -0.00002 2.06599 R11 2.93726 0.00028 0.00101 0.00132 0.00234 2.93960 R12 2.94207 0.00007 0.00031 -0.00003 0.00029 2.94235 R13 2.06601 0.00005 -0.00145 0.00143 -0.00002 2.06599 R14 2.07240 -0.00004 -0.00079 0.00061 -0.00018 2.07222 R15 2.06536 0.00013 -0.00185 0.00252 0.00068 2.06603 R16 2.92710 0.00016 -0.00056 0.00106 0.00051 2.92761 R17 2.07214 0.00003 -0.00124 0.00190 0.00066 2.07280 R18 2.93585 0.00031 -0.00067 0.00076 0.00010 2.93595 R19 2.69587 0.00045 -0.00228 -0.00046 -0.00274 2.69313 R20 2.07214 0.00003 -0.00124 0.00189 0.00066 2.07280 R21 2.69588 0.00045 -0.00228 -0.00047 -0.00275 2.69313 R22 2.66958 0.00076 -0.00355 0.00661 0.00308 2.67265 R23 2.66959 0.00076 -0.00354 0.00659 0.00306 2.67265 R24 2.07748 0.00019 0.00004 0.00115 0.00120 2.07868 R25 2.07207 0.00011 -0.00022 0.00080 0.00059 2.07266 A1 2.16743 -0.00031 -0.00259 -0.00042 -0.00301 2.16442 A2 2.11819 0.00036 0.00283 0.00045 0.00328 2.12147 A3 1.99756 -0.00005 -0.00024 -0.00002 -0.00026 1.99730 A4 2.16743 -0.00031 -0.00259 -0.00042 -0.00301 2.16442 A5 1.99756 -0.00005 -0.00024 -0.00003 -0.00026 1.99730 A6 2.11819 0.00036 0.00283 0.00045 0.00328 2.12147 A7 1.96564 0.00006 0.00048 -0.00128 -0.00082 1.96482 A8 1.88692 0.00006 0.00101 0.00170 0.00271 1.88963 A9 1.89971 0.00003 -0.00011 -0.00009 -0.00019 1.89952 A10 1.93772 -0.00010 -0.00082 0.00167 0.00084 1.93857 A11 1.91739 -0.00012 -0.00068 -0.00072 -0.00140 1.91598 A12 1.85254 0.00007 0.00015 -0.00126 -0.00113 1.85141 A13 1.86212 0.00007 0.00061 0.00166 0.00227 1.86439 A14 1.93599 0.00000 0.00011 -0.00154 -0.00143 1.93456 A15 1.91431 -0.00011 -0.00081 -0.00165 -0.00246 1.91184 A16 1.93497 0.00011 0.00072 0.00128 0.00200 1.93697 A17 1.90610 -0.00003 -0.00003 0.00046 0.00043 1.90653 A18 1.90970 -0.00005 -0.00058 -0.00018 -0.00077 1.90893 A19 1.90970 -0.00004 -0.00058 -0.00019 -0.00077 1.90893 A20 1.90609 -0.00003 -0.00003 0.00046 0.00044 1.90653 A21 1.91429 -0.00011 -0.00081 -0.00164 -0.00245 1.91184 A22 1.93498 0.00011 0.00072 0.00128 0.00199 1.93697 A23 1.93600 0.00000 0.00011 -0.00154 -0.00144 1.93456 A24 1.86212 0.00007 0.00061 0.00166 0.00227 1.86439 A25 1.88690 0.00006 0.00101 0.00171 0.00272 1.88963 A26 1.96564 0.00006 0.00048 -0.00129 -0.00082 1.96482 A27 1.89973 0.00003 -0.00012 -0.00011 -0.00021 1.89952 A28 1.93772 -0.00010 -0.00082 0.00167 0.00085 1.93857 A29 1.85253 0.00007 0.00015 -0.00125 -0.00112 1.85141 A30 1.91739 -0.00012 -0.00068 -0.00072 -0.00141 1.91598 A31 1.91221 -0.00024 -0.00298 -0.00184 -0.00499 1.90722 A32 1.91176 -0.00006 -0.00017 -0.00022 -0.00040 1.91136 A33 1.98243 0.00025 0.00229 0.00072 0.00302 1.98544 A34 1.96400 -0.00028 -0.00207 -0.00841 -0.01060 1.95340 A35 1.86431 0.00025 0.00351 0.00713 0.01073 1.87504 A36 1.82879 0.00010 -0.00022 0.00267 0.00241 1.83121 A37 1.91176 -0.00006 -0.00017 -0.00022 -0.00040 1.91136 A38 1.91222 -0.00024 -0.00298 -0.00185 -0.00500 1.90722 A39 1.98241 0.00025 0.00229 0.00074 0.00304 1.98545 A40 1.96400 -0.00028 -0.00208 -0.00840 -0.01060 1.95340 A41 1.82879 0.00010 -0.00021 0.00267 0.00242 1.83121 A42 1.86432 0.00025 0.00351 0.00713 0.01072 1.87504 A43 1.89559 0.00001 -0.00031 0.00118 0.00081 1.89640 A44 1.89560 0.00001 -0.00032 0.00118 0.00080 1.89640 A45 1.87989 -0.00012 0.00172 0.00240 0.00401 1.88390 A46 1.93017 0.00011 0.00103 -0.00185 -0.00083 1.92934 A47 1.89773 0.00026 0.00172 0.00053 0.00219 1.89992 A48 1.93017 0.00011 0.00101 -0.00182 -0.00083 1.92934 A49 1.89774 0.00026 0.00173 0.00052 0.00218 1.89992 A50 1.92702 -0.00061 -0.00674 0.00034 -0.00640 1.92062 D1 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D2 -3.14158 0.00001 0.00001 -0.00051 -0.00050 3.14110 D3 -3.14156 -0.00002 -0.00001 0.00047 0.00046 -3.14110 D4 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D5 -0.01454 -0.00001 -0.00014 -0.00098 -0.00113 -0.01567 D6 2.13291 -0.00006 -0.00016 0.00149 0.00133 2.13424 D7 -2.14522 0.00007 0.00048 0.00085 0.00133 -2.14389 D8 3.12704 0.00000 -0.00013 -0.00145 -0.00159 3.12545 D9 -1.00870 -0.00004 -0.00015 0.00103 0.00087 -1.00783 D10 0.99635 0.00009 0.00049 0.00039 0.00087 0.99722 D11 1.00867 0.00004 0.00016 -0.00100 -0.00083 1.00783 D12 -3.12708 0.00000 0.00014 0.00148 0.00163 -3.12545 D13 -0.99638 -0.00009 -0.00048 -0.00037 -0.00084 -0.99723 D14 -2.13292 0.00006 0.00017 -0.00148 -0.00132 -2.13424 D15 0.01451 0.00001 0.00015 0.00100 0.00115 0.01567 D16 2.14522 -0.00007 -0.00047 -0.00085 -0.00133 2.14389 D17 0.95562 0.00004 0.00000 -0.00095 -0.00094 0.95468 D18 -1.16527 -0.00004 -0.00050 -0.00269 -0.00318 -1.16845 D19 3.08296 -0.00005 -0.00076 -0.00402 -0.00477 3.07819 D20 3.11995 0.00010 0.00077 -0.00031 0.00045 3.12040 D21 0.99905 0.00001 0.00026 -0.00205 -0.00179 0.99726 D22 -1.03590 0.00000 0.00000 -0.00338 -0.00338 -1.03928 D23 -1.08024 -0.00006 -0.00042 -0.00102 -0.00146 -1.08170 D24 3.08205 -0.00015 -0.00092 -0.00277 -0.00370 3.07835 D25 1.04710 -0.00016 -0.00119 -0.00410 -0.00529 1.04181 D26 -0.94572 -0.00008 -0.00050 -0.00020 -0.00069 -0.94640 D27 -3.10794 0.00047 0.00443 0.01171 0.01608 -3.09185 D28 1.09218 0.00016 0.00051 0.00346 0.00397 1.09614 D29 -3.10538 -0.00010 -0.00058 0.00194 0.00137 -3.10401 D30 1.01558 0.00045 0.00435 0.01384 0.01814 1.03372 D31 -1.06749 0.00014 0.00043 0.00559 0.00602 -1.06147 D32 1.08153 0.00005 0.00069 0.00108 0.00179 1.08332 D33 -1.08069 0.00060 0.00562 0.01298 0.01855 -1.06213 D34 3.11942 0.00028 0.00171 0.00474 0.00644 3.12586 D35 2.11431 -0.00016 -0.00133 -0.00322 -0.00455 2.10976 D36 -2.06551 -0.00016 -0.00128 -0.00196 -0.00324 -2.06875 D37 0.00007 0.00000 0.00000 -0.00006 -0.00007 0.00000 D38 -2.10332 0.00000 -0.00004 -0.00132 -0.00136 -2.10467 D39 0.00005 0.00000 0.00000 -0.00006 -0.00005 0.00000 D40 2.06563 0.00016 0.00128 0.00184 0.00313 2.06876 D41 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D42 2.10342 0.00000 0.00004 0.00121 0.00125 2.10468 D43 -2.11418 0.00016 0.00132 0.00311 0.00443 -2.10975 D44 -3.08303 0.00005 0.00076 0.00409 0.00484 -3.07820 D45 1.03584 0.00000 0.00000 0.00344 0.00344 1.03928 D46 -1.04716 0.00016 0.00119 0.00415 0.00534 -1.04182 D47 1.16519 0.00004 0.00050 0.00277 0.00326 1.16845 D48 -0.99912 -0.00001 -0.00026 0.00212 0.00186 -0.99726 D49 -3.08212 0.00015 0.00093 0.00283 0.00377 -3.07835 D50 -0.95569 -0.00005 0.00000 0.00101 0.00101 -0.95469 D51 -3.12001 -0.00010 -0.00077 0.00036 -0.00039 -3.12040 D52 1.08018 0.00006 0.00042 0.00108 0.00151 1.08169 D53 3.10783 -0.00047 -0.00443 -0.01160 -0.01597 3.09186 D54 0.94562 0.00008 0.00050 0.00030 0.00079 0.94641 D55 -1.09229 -0.00016 -0.00051 -0.00335 -0.00384 -1.09613 D56 1.08060 -0.00060 -0.00562 -0.01288 -0.01845 1.06214 D57 -1.08162 -0.00005 -0.00069 -0.00098 -0.00169 -1.08331 D58 -3.11953 -0.00028 -0.00170 -0.00463 -0.00633 -3.12585 D59 -1.01567 -0.00045 -0.00435 -0.01375 -0.01805 -1.03372 D60 3.10530 0.00010 0.00058 -0.00185 -0.00128 3.10402 D61 1.06739 -0.00014 -0.00042 -0.00550 -0.00592 1.06147 D62 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 D63 2.13161 -0.00054 -0.00555 -0.00830 -0.01381 2.11781 D64 -2.13250 -0.00032 -0.00250 -0.00240 -0.00489 -2.13739 D65 -2.13146 0.00054 0.00555 0.00814 0.01364 -2.11782 D66 0.00008 0.00000 0.00000 -0.00009 -0.00009 -0.00001 D67 2.01915 0.00022 0.00305 0.00582 0.00882 2.02798 D68 2.13266 0.00032 0.00250 0.00223 0.00472 2.13738 D69 -2.01898 -0.00022 -0.00305 -0.00600 -0.00901 -2.02799 D70 0.00009 0.00000 0.00000 -0.00010 -0.00010 -0.00001 D71 1.84058 0.00023 0.00188 0.01453 0.01641 1.85699 D72 -2.33242 0.00026 0.00182 0.01759 0.01949 -2.31292 D73 -0.24525 0.00011 0.00100 0.01266 0.01365 -0.23160 D74 -1.84072 -0.00023 -0.00188 -0.01438 -0.01626 -1.85698 D75 0.24510 -0.00011 -0.00099 -0.01250 -0.01348 0.23162 D76 2.33227 -0.00026 -0.00182 -0.01743 -0.01933 2.31294 D77 0.40925 -0.00023 -0.00117 -0.02143 -0.02261 0.38665 D78 -1.70178 -0.00036 -0.00400 -0.01962 -0.02363 -1.72541 D79 2.46286 0.00016 0.00258 -0.01922 -0.01660 2.44626 D80 -0.40919 0.00023 0.00117 0.02136 0.02254 -0.38665 D81 1.70184 0.00036 0.00401 0.01953 0.02356 1.72540 D82 -2.46279 -0.00016 -0.00258 0.01914 0.01653 -2.44626 Item Value Threshold Converged? Maximum Force 0.000760 0.000450 NO RMS Force 0.000218 0.000300 YES Maximum Displacement 0.067950 0.001800 NO RMS Displacement 0.009628 0.001200 NO Predicted change in Energy=-8.382518D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.624599 -0.669279 1.485943 2 1 0 -0.554023 -1.276732 2.383232 3 6 0 -0.624512 0.669209 1.486013 4 1 0 -0.553857 1.276559 2.383366 5 6 0 -0.731882 -1.294247 0.114534 6 1 0 -0.712940 -2.386852 0.148544 7 6 0 -2.038416 0.777946 -0.556309 8 1 0 -2.104532 1.168156 -1.578967 9 1 0 -2.901884 1.169414 -0.011859 10 6 0 -2.038515 -0.777622 -0.556392 11 1 0 -2.902033 -1.169039 -0.011986 12 1 0 -2.104678 -1.167714 -1.579093 13 6 0 -0.731716 1.294333 0.114670 14 1 0 -0.712633 2.386932 0.148794 15 6 0 0.434962 0.776831 -0.763480 16 1 0 0.335252 1.186401 -1.776123 17 6 0 0.434861 -0.776805 -0.763564 18 1 0 0.335090 -1.186252 -1.776252 19 8 0 1.724279 1.143662 -0.279614 20 8 0 1.724134 -1.143857 -0.279750 21 6 0 2.339814 -0.000172 0.279876 22 1 0 2.231619 -0.000229 1.374530 23 1 0 3.402166 -0.000222 0.007139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085867 0.000000 3 C 1.338488 2.143982 0.000000 4 H 2.143982 2.553291 1.085867 0.000000 5 C 1.510912 2.275726 2.397424 3.433414 0.000000 6 H 2.178645 2.500290 3.337087 4.294218 1.093298 7 C 2.874740 3.881498 2.486368 3.330798 2.539891 8 H 3.867822 4.907197 3.439987 4.256340 3.288700 9 H 3.287891 4.151209 2.771326 3.355862 3.285500 10 C 2.486368 3.330798 2.874742 3.881500 1.557027 11 H 2.771328 3.355863 3.287896 4.151215 2.177440 12 H 3.439987 4.256340 3.867822 4.907198 2.183793 13 C 2.397423 3.433413 1.510912 2.275726 2.588580 14 H 3.337086 4.294218 2.178645 2.500290 3.681389 15 C 2.876422 3.885486 2.488832 3.336184 2.534126 16 H 3.873750 4.915086 3.439501 4.254408 3.296510 17 C 2.488835 3.336187 2.876426 3.885490 1.549223 18 H 3.439502 4.254411 3.873750 4.915087 2.173744 19 O 3.452706 4.259075 2.976469 3.506997 3.483027 20 O 2.976481 3.507011 3.452719 4.259089 2.492005 21 C 3.269563 3.798421 3.269567 3.798426 3.337257 22 H 2.935647 3.225948 2.935653 3.225959 3.470506 23 H 4.341582 4.788186 4.341583 4.788187 4.333172 6 7 8 9 10 6 H 0.000000 7 C 3.502806 0.000000 8 H 4.190335 1.096570 0.000000 9 H 4.179023 1.093275 1.758295 0.000000 10 C 2.200842 1.555568 2.199107 2.198379 0.000000 11 H 2.510173 2.198380 2.924709 2.338453 1.093275 12 H 2.531396 2.199107 2.335870 2.924709 1.096570 13 C 3.681389 1.557027 2.183793 2.177440 2.539890 14 H 4.773784 2.200842 2.531394 2.510175 3.502806 15 C 3.486883 2.482039 2.695772 3.442905 2.928702 16 H 4.191800 2.699830 2.447806 3.686729 3.313593 17 C 2.177531 2.928703 3.300950 3.935314 2.482037 18 H 2.498929 3.313588 3.396162 4.374956 2.699821 19 O 4.311367 3.790539 4.043355 4.633977 4.233977 20 O 2.769080 4.233981 4.657473 5.179095 3.790539 21 C 3.877215 4.524772 4.957066 5.378516 4.524769 22 H 3.983646 4.750462 5.374986 5.444538 4.750457 23 H 4.759211 5.524758 5.848467 6.411665 5.524755 11 12 13 14 15 11 H 0.000000 12 H 1.758295 0.000000 13 C 3.285502 3.288697 0.000000 14 H 4.179025 4.190333 1.093298 0.000000 15 C 3.935313 3.300946 1.549223 2.177531 0.000000 16 H 4.374963 3.396165 2.173745 2.498929 1.096876 17 C 3.442903 2.695766 2.534129 3.486885 1.553635 18 H 3.686719 2.447791 3.296507 4.191798 2.211193 19 O 5.179091 4.657469 2.492002 2.769079 1.425143 20 O 4.633979 4.043348 3.483036 4.311375 2.363261 21 C 5.378512 4.957058 3.337264 3.877226 2.306683 22 H 5.444532 5.374977 3.470518 3.983665 2.898773 23 H 6.411663 5.848461 4.333176 4.759217 3.162588 16 17 18 19 20 16 H 0.000000 17 C 2.211193 0.000000 18 H 2.372653 1.096876 0.000000 19 O 2.042244 2.363260 3.098108 0.000000 20 O 3.098101 1.425142 2.042243 2.287519 0.000000 21 C 3.106984 2.306680 3.106987 1.414308 1.414305 22 H 3.864054 2.898768 3.864052 2.074144 2.074143 23 H 3.740863 3.162588 3.740869 2.050854 2.050852 21 22 23 21 C 0.000000 22 H 1.099988 0.000000 23 H 1.096803 1.799983 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 -0.629357 -0.669231 1.479791 2 1 0 -0.562650 -1.276624 2.377416 3 6 0 -0.629361 0.669257 1.479779 4 1 0 -0.562655 1.276667 2.377394 5 6 0 -0.730624 -1.294290 0.107967 6 1 0 -0.711757 -2.386891 0.142126 7 6 0 -2.034362 0.777775 -0.568688 8 1 0 -2.096049 1.167918 -1.591649 9 1 0 -2.900219 1.169218 -0.028029 10 6 0 -2.034356 -0.777793 -0.568677 11 1 0 -2.900212 -1.169235 -0.028013 12 1 0 -2.096038 -1.167952 -1.591632 13 6 0 -0.730632 1.294290 0.107944 14 1 0 -0.711771 2.386893 0.142084 15 6 0 0.439895 0.776813 -0.765083 16 1 0 0.344570 1.186314 -1.778177 17 6 0 0.439898 -0.776823 -0.765073 18 1 0 0.344566 -1.186339 -1.778160 19 8 0 1.727068 1.143760 -0.275629 20 8 0 1.727076 -1.143759 -0.275625 21 6 0 2.340236 0.000002 0.286607 22 1 0 2.227274 0.000005 1.380780 23 1 0 3.403766 0.000006 0.018500 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406075 1.1632398 1.0603258 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 675.0538307867 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= 225 RedAO= T EigKep= 8.41D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex2\exo\endo product 631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000032 0.000498 -0.000008 Ang= 0.06 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=329173426. 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) = -500.602491078 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000061840 -0.000047735 0.000017854 2 1 0.000002839 0.000000268 0.000003972 3 6 -0.000062076 0.000047331 0.000017898 4 1 0.000002772 -0.000000152 0.000004065 5 6 -0.000000407 -0.000055078 0.000001754 6 1 0.000001102 0.000035924 -0.000001074 7 6 -0.000034939 0.000038552 0.000017669 8 1 -0.000001142 -0.000002079 0.000004668 9 1 0.000012617 0.000004802 -0.000003655 10 6 -0.000034767 -0.000038767 0.000017909 11 1 0.000012575 -0.000004660 -0.000003698 12 1 -0.000001166 0.000002066 0.000004692 13 6 -0.000000192 0.000055000 0.000001770 14 1 0.000001174 -0.000035918 -0.000001159 15 6 -0.000150549 0.000026119 -0.000045737 16 1 0.000096714 0.000018420 0.000000010 17 6 -0.000151446 -0.000025823 -0.000045729 18 1 0.000096887 -0.000018329 0.000000153 19 8 0.000118678 -0.000192109 0.000120808 20 8 0.000118249 0.000191124 0.000120521 21 6 -0.000025595 0.000001120 -0.000153093 22 1 0.000045953 -0.000000010 -0.000041037 23 1 0.000014559 -0.000000070 -0.000038562 ------------------------------------------------------------------- Cartesian Forces: Max 0.000192109 RMS 0.000061242 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000156990 RMS 0.000039712 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= -8.21D-05 DEPred=-8.38D-05 R= 9.79D-01 TightC=F SS= 1.41D+00 RLast= 8.94D-02 DXNew= 8.4853D-01 2.6808D-01 Trust test= 9.79D-01 RLast= 8.94D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00145 0.00299 0.00609 0.01076 0.01355 Eigenvalues --- 0.01913 0.02154 0.02564 0.02718 0.03320 Eigenvalues --- 0.03414 0.03967 0.04025 0.04083 0.04266 Eigenvalues --- 0.04472 0.04792 0.05553 0.06039 0.06476 Eigenvalues --- 0.06841 0.06916 0.07740 0.07792 0.08099 Eigenvalues --- 0.08613 0.08854 0.09584 0.09906 0.09944 Eigenvalues --- 0.10441 0.10601 0.10841 0.11290 0.12019 Eigenvalues --- 0.16635 0.16768 0.19196 0.19886 0.21845 Eigenvalues --- 0.22206 0.23623 0.24123 0.24973 0.25282 Eigenvalues --- 0.26594 0.28036 0.28165 0.29646 0.31212 Eigenvalues --- 0.31263 0.31301 0.31496 0.31567 0.31611 Eigenvalues --- 0.32150 0.32462 0.32544 0.34017 0.37505 Eigenvalues --- 0.37661 0.37852 0.52075 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-6.73785222D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.02213 -0.02213 Iteration 1 RMS(Cart)= 0.00189125 RMS(Int)= 0.00000399 Iteration 2 RMS(Cart)= 0.00000455 RMS(Int)= 0.00000144 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000144 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05199 0.00000 0.00001 0.00000 0.00002 2.05201 R2 2.52938 0.00004 0.00001 0.00009 0.00010 2.52947 R3 2.85521 0.00001 -0.00002 0.00007 0.00005 2.85526 R4 2.05199 0.00000 0.00001 0.00000 0.00002 2.05201 R5 2.85521 0.00001 -0.00002 0.00007 0.00005 2.85526 R6 2.06603 -0.00004 0.00002 -0.00014 -0.00012 2.06591 R7 2.94236 0.00001 0.00001 0.00005 0.00005 2.94241 R8 2.92761 0.00009 0.00001 0.00003 0.00005 2.92765 R9 2.07222 0.00000 0.00000 -0.00001 -0.00002 2.07220 R10 2.06599 -0.00001 0.00000 -0.00005 -0.00005 2.06594 R11 2.93960 0.00005 0.00005 0.00018 0.00024 2.93983 R12 2.94235 0.00002 0.00001 0.00005 0.00005 2.94241 R13 2.06599 -0.00001 0.00000 -0.00005 -0.00005 2.06594 R14 2.07222 0.00000 0.00000 -0.00001 -0.00002 2.07220 R15 2.06603 -0.00004 0.00002 -0.00014 -0.00012 2.06591 R16 2.92761 0.00009 0.00001 0.00003 0.00005 2.92765 R17 2.07280 0.00000 0.00001 -0.00001 0.00000 2.07280 R18 2.93595 0.00002 0.00000 -0.00017 -0.00017 2.93578 R19 2.69313 0.00011 -0.00006 0.00037 0.00030 2.69343 R20 2.07280 0.00000 0.00001 -0.00001 0.00000 2.07280 R21 2.69313 0.00011 -0.00006 0.00037 0.00031 2.69343 R22 2.67265 -0.00016 0.00007 -0.00081 -0.00075 2.67191 R23 2.67265 -0.00016 0.00007 -0.00081 -0.00074 2.67191 R24 2.07868 -0.00004 0.00003 0.00010 0.00013 2.07880 R25 2.07266 0.00002 0.00001 0.00023 0.00024 2.07290 A1 2.16442 0.00000 -0.00007 -0.00003 -0.00010 2.16432 A2 2.12147 0.00000 0.00007 0.00002 0.00009 2.12156 A3 1.99730 0.00000 -0.00001 0.00001 0.00000 1.99730 A4 2.16442 0.00000 -0.00007 -0.00003 -0.00010 2.16432 A5 1.99730 0.00000 -0.00001 0.00001 0.00000 1.99730 A6 2.12147 0.00000 0.00007 0.00002 0.00009 2.12156 A7 1.96482 -0.00001 -0.00002 0.00003 0.00001 1.96483 A8 1.88963 -0.00004 0.00006 -0.00014 -0.00008 1.88955 A9 1.89952 0.00005 0.00000 -0.00011 -0.00012 1.89941 A10 1.93857 0.00001 0.00002 0.00002 0.00004 1.93860 A11 1.91598 -0.00001 -0.00003 0.00002 -0.00001 1.91597 A12 1.85141 -0.00001 -0.00003 0.00020 0.00017 1.85158 A13 1.86439 0.00000 0.00005 0.00001 0.00006 1.86445 A14 1.93456 0.00000 -0.00003 -0.00007 -0.00010 1.93446 A15 1.91184 0.00000 -0.00005 0.00006 0.00000 1.91185 A16 1.93697 0.00001 0.00004 0.00009 0.00013 1.93710 A17 1.90653 -0.00001 0.00001 -0.00008 -0.00007 1.90646 A18 1.90893 0.00000 -0.00002 0.00000 -0.00002 1.90891 A19 1.90893 0.00000 -0.00002 0.00000 -0.00002 1.90891 A20 1.90653 -0.00001 0.00001 -0.00008 -0.00007 1.90646 A21 1.91184 0.00000 -0.00005 0.00006 0.00000 1.91185 A22 1.93697 0.00001 0.00004 0.00009 0.00013 1.93710 A23 1.93456 0.00000 -0.00003 -0.00007 -0.00010 1.93446 A24 1.86439 0.00000 0.00005 0.00001 0.00006 1.86445 A25 1.88963 -0.00004 0.00006 -0.00014 -0.00008 1.88955 A26 1.96482 -0.00001 -0.00002 0.00003 0.00001 1.96483 A27 1.89952 0.00005 0.00000 -0.00011 -0.00011 1.89941 A28 1.93857 0.00001 0.00002 0.00002 0.00004 1.93860 A29 1.85141 -0.00001 -0.00002 0.00019 0.00017 1.85158 A30 1.91598 -0.00001 -0.00003 0.00002 -0.00001 1.91597 A31 1.90722 -0.00001 -0.00011 0.00069 0.00058 1.90780 A32 1.91136 0.00000 -0.00001 0.00006 0.00005 1.91142 A33 1.98544 0.00011 0.00007 -0.00032 -0.00025 1.98519 A34 1.95340 0.00003 -0.00023 0.00029 0.00005 1.95345 A35 1.87504 -0.00005 0.00024 -0.00069 -0.00045 1.87459 A36 1.83121 -0.00008 0.00005 -0.00007 -0.00001 1.83119 A37 1.91136 0.00000 -0.00001 0.00006 0.00006 1.91142 A38 1.90722 -0.00001 -0.00011 0.00069 0.00058 1.90780 A39 1.98545 0.00011 0.00007 -0.00032 -0.00026 1.98519 A40 1.95340 0.00003 -0.00023 0.00028 0.00005 1.95345 A41 1.83121 -0.00008 0.00005 -0.00007 -0.00002 1.83119 A42 1.87504 -0.00005 0.00024 -0.00069 -0.00045 1.87459 A43 1.89640 0.00011 0.00002 0.00109 0.00110 1.89749 A44 1.89640 0.00011 0.00002 0.00109 0.00110 1.89749 A45 1.88390 -0.00004 0.00009 0.00063 0.00071 1.88461 A46 1.92934 0.00001 -0.00002 -0.00010 -0.00011 1.92923 A47 1.89992 0.00001 0.00005 0.00006 0.00011 1.90003 A48 1.92934 0.00001 -0.00002 -0.00010 -0.00012 1.92922 A49 1.89992 0.00001 0.00005 0.00006 0.00011 1.90003 A50 1.92062 0.00000 -0.00014 -0.00053 -0.00067 1.91994 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14110 -0.00002 -0.00001 -0.00012 -0.00013 3.14097 D3 -3.14110 0.00002 0.00001 0.00012 0.00013 -3.14097 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.01567 0.00001 -0.00003 0.00007 0.00005 -0.01562 D6 2.13424 -0.00001 0.00003 0.00001 0.00004 2.13428 D7 -2.14389 -0.00001 0.00003 0.00011 0.00014 -2.14375 D8 3.12545 -0.00001 -0.00004 -0.00004 -0.00008 3.12537 D9 -1.00783 -0.00003 0.00002 -0.00010 -0.00008 -1.00791 D10 0.99722 -0.00003 0.00002 0.00000 0.00001 0.99724 D11 1.00783 0.00003 -0.00002 0.00010 0.00008 1.00791 D12 -3.12545 0.00001 0.00004 0.00004 0.00008 -3.12537 D13 -0.99723 0.00003 -0.00002 0.00001 -0.00001 -0.99724 D14 -2.13424 0.00001 -0.00003 -0.00001 -0.00004 -2.13428 D15 0.01567 -0.00001 0.00003 -0.00007 -0.00005 0.01562 D16 2.14389 0.00001 -0.00003 -0.00011 -0.00014 2.14375 D17 0.95468 0.00002 -0.00002 0.00009 0.00006 0.95475 D18 -1.16845 0.00002 -0.00007 0.00003 -0.00004 -1.16849 D19 3.07819 0.00002 -0.00011 0.00004 -0.00007 3.07813 D20 3.12040 0.00000 0.00001 0.00003 0.00004 3.12044 D21 0.99726 -0.00001 -0.00004 -0.00002 -0.00006 0.99720 D22 -1.03928 0.00000 -0.00007 -0.00001 -0.00009 -1.03937 D23 -1.08170 -0.00001 -0.00003 0.00018 0.00015 -1.08155 D24 3.07835 -0.00002 -0.00008 0.00013 0.00005 3.07840 D25 1.04181 -0.00001 -0.00012 0.00014 0.00002 1.04183 D26 -0.94640 0.00003 -0.00002 -0.00003 -0.00004 -0.94644 D27 -3.09185 0.00000 0.00036 -0.00087 -0.00051 -3.09237 D28 1.09614 0.00000 0.00009 -0.00027 -0.00018 1.09596 D29 -3.10401 0.00001 0.00003 0.00000 0.00003 -3.10398 D30 1.03372 -0.00002 0.00040 -0.00084 -0.00044 1.03328 D31 -1.06147 -0.00002 0.00013 -0.00024 -0.00011 -1.06157 D32 1.08332 0.00001 0.00004 -0.00014 -0.00010 1.08322 D33 -1.06213 -0.00002 0.00041 -0.00098 -0.00057 -1.06271 D34 3.12586 -0.00002 0.00014 -0.00038 -0.00024 3.12562 D35 2.10976 0.00000 -0.00010 0.00002 -0.00008 2.10968 D36 -2.06875 0.00000 -0.00007 -0.00002 -0.00010 -2.06885 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 -2.10467 0.00000 -0.00003 0.00005 0.00002 -2.10466 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 2.06876 0.00000 0.00007 0.00002 0.00009 2.06885 D41 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 2.10468 0.00000 0.00003 -0.00005 -0.00002 2.10465 D43 -2.10975 0.00000 0.00010 -0.00003 0.00007 -2.10968 D44 -3.07820 -0.00002 0.00011 -0.00003 0.00007 -3.07812 D45 1.03928 0.00000 0.00008 0.00002 0.00009 1.03937 D46 -1.04182 0.00001 0.00012 -0.00013 -0.00001 -1.04183 D47 1.16845 -0.00002 0.00007 -0.00003 0.00004 1.16849 D48 -0.99726 0.00001 0.00004 0.00002 0.00006 -0.99720 D49 -3.07835 0.00002 0.00008 -0.00012 -0.00004 -3.07839 D50 -0.95469 -0.00002 0.00002 -0.00008 -0.00006 -0.95475 D51 -3.12040 0.00000 -0.00001 -0.00003 -0.00004 -3.12044 D52 1.08169 0.00001 0.00003 -0.00018 -0.00014 1.08155 D53 3.09186 0.00000 -0.00035 0.00086 0.00050 3.09237 D54 0.94641 -0.00003 0.00002 0.00002 0.00003 0.94644 D55 -1.09613 0.00000 -0.00009 0.00025 0.00017 -1.09596 D56 1.06214 0.00002 -0.00041 0.00097 0.00056 1.06271 D57 -1.08331 -0.00001 -0.00004 0.00013 0.00009 -1.08322 D58 -3.12585 0.00002 -0.00014 0.00037 0.00023 -3.12562 D59 -1.03372 0.00002 -0.00040 0.00083 0.00043 -1.03328 D60 3.10402 -0.00001 -0.00003 -0.00001 -0.00004 3.10398 D61 1.06147 0.00002 -0.00013 0.00023 0.00010 1.06157 D62 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 D63 2.11781 0.00001 -0.00031 0.00111 0.00081 2.11862 D64 -2.13739 -0.00008 -0.00011 0.00040 0.00029 -2.13711 D65 -2.11782 -0.00001 0.00030 -0.00109 -0.00079 -2.11861 D66 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D67 2.02798 -0.00009 0.00020 -0.00070 -0.00051 2.02747 D68 2.13738 0.00008 0.00010 -0.00038 -0.00027 2.13711 D69 -2.02799 0.00009 -0.00020 0.00073 0.00053 -2.02746 D70 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D71 1.85699 0.00003 0.00036 0.00338 0.00374 1.86073 D72 -2.31292 0.00006 0.00043 0.00356 0.00399 -2.30893 D73 -0.23160 0.00003 0.00030 0.00352 0.00382 -0.22778 D74 -1.85698 -0.00003 -0.00036 -0.00340 -0.00376 -1.86073 D75 0.23162 -0.00003 -0.00030 -0.00354 -0.00384 0.22778 D76 2.31294 -0.00006 -0.00043 -0.00358 -0.00401 2.30893 D77 0.38665 -0.00005 -0.00050 -0.00591 -0.00641 0.38024 D78 -1.72541 -0.00004 -0.00052 -0.00613 -0.00665 -1.73206 D79 2.44626 -0.00005 -0.00037 -0.00545 -0.00582 2.44044 D80 -0.38665 0.00005 0.00050 0.00592 0.00642 -0.38023 D81 1.72540 0.00004 0.00052 0.00614 0.00666 1.73206 D82 -2.44626 0.00005 0.00037 0.00546 0.00583 -2.44044 Item Value Threshold Converged? Maximum Force 0.000157 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.015299 0.001800 NO RMS Displacement 0.001891 0.001200 NO Predicted change in Energy=-1.636724D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.626262 -0.669309 1.486296 2 1 0 -0.556138 -1.276681 2.383686 3 6 0 -0.626175 0.669231 1.486367 4 1 0 -0.555973 1.276498 2.383823 5 6 0 -0.732670 -1.294291 0.114796 6 1 0 -0.713674 -2.386830 0.148803 7 6 0 -2.038882 0.778010 -0.556747 8 1 0 -2.104388 1.168115 -1.579475 9 1 0 -2.902559 1.169603 -0.012775 10 6 0 -2.038984 -0.777684 -0.556830 11 1 0 -2.902712 -1.169221 -0.012897 12 1 0 -2.104543 -1.167672 -1.579598 13 6 0 -0.732501 1.294375 0.114934 14 1 0 -0.713363 2.386907 0.149058 15 6 0 0.434825 0.776786 -0.762345 16 1 0 0.336677 1.186407 -1.775123 17 6 0 0.434723 -0.776761 -0.762428 18 1 0 0.336524 -1.186261 -1.775249 19 8 0 1.723799 1.143639 -0.277108 20 8 0 1.723649 -1.143834 -0.277228 21 6 0 2.341864 -0.000167 0.278638 22 1 0 2.239715 -0.000218 1.373940 23 1 0 3.403004 -0.000221 0.000715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085876 0.000000 3 C 1.338540 2.143982 0.000000 4 H 2.143982 2.553179 1.085876 0.000000 5 C 1.510939 2.275815 2.397493 3.433462 0.000000 6 H 2.178625 2.500391 3.337102 4.294201 1.093233 7 C 2.874761 3.881550 2.486341 3.330835 2.539998 8 H 3.867807 4.907214 3.439969 4.256414 3.288709 9 H 3.287908 4.151267 2.771231 3.355827 3.285646 10 C 2.486341 3.330835 2.874760 3.881549 1.557055 11 H 2.771230 3.355826 3.287905 4.151264 2.177391 12 H 3.439969 4.256414 3.867807 4.907213 2.183813 13 C 2.397493 3.433462 1.510939 2.275816 2.588666 14 H 3.337102 4.294201 2.178625 2.500391 3.681409 15 C 2.876366 3.885389 2.488774 3.336130 2.534124 16 H 3.873988 4.915243 3.439749 4.254617 3.296841 17 C 2.488773 3.336129 2.876366 3.885389 1.549247 18 H 3.439749 4.254617 3.873988 4.915243 2.174193 19 O 3.452414 4.258625 2.976120 3.506503 3.483006 20 O 2.976117 3.506500 3.452412 4.258624 2.491952 21 C 3.273524 3.802517 3.273524 3.802517 3.339815 22 H 2.945188 3.235079 2.945187 3.235079 3.477807 23 H 4.346219 4.794029 4.346219 4.794029 4.334909 6 7 8 9 10 6 H 0.000000 7 C 3.502882 0.000000 8 H 4.190305 1.096560 0.000000 9 H 4.179179 1.093247 1.758303 0.000000 10 C 2.200844 1.555693 2.199139 2.198564 0.000000 11 H 2.510100 2.198564 2.924829 2.338824 1.093247 12 H 2.531448 2.199139 2.335787 2.924828 1.096560 13 C 3.681409 1.557055 2.183813 2.177391 2.539998 14 H 4.773737 2.200844 2.531448 2.510100 3.502882 15 C 3.486791 2.482237 2.696004 3.443006 2.928881 16 H 4.191987 2.700835 2.448961 3.687656 3.314462 17 C 2.177494 2.928881 3.301090 3.935450 2.482237 18 H 2.499251 3.314462 3.396979 4.375851 2.700837 19 O 4.311252 3.790733 4.043733 4.633976 4.234178 20 O 2.768951 4.234178 4.657770 5.179163 3.790733 21 C 3.879347 4.527070 4.958490 5.381195 4.527071 22 H 3.989910 4.758107 5.381346 5.452929 4.758108 23 H 4.760764 5.525445 5.847511 6.413174 5.525445 11 12 13 14 15 11 H 0.000000 12 H 1.758303 0.000000 13 C 3.285645 3.288710 0.000000 14 H 4.179178 4.190306 1.093233 0.000000 15 C 3.935450 3.301092 1.549247 2.177494 0.000000 16 H 4.375850 3.396980 2.174193 2.499251 1.096878 17 C 3.443007 2.696006 2.534123 3.486790 1.553548 18 H 3.687658 2.448965 3.296841 4.191987 2.211152 19 O 5.179164 4.657772 2.491953 2.768951 1.425304 20 O 4.633976 4.043735 3.483006 4.311251 2.363301 21 C 5.381195 4.958492 3.339814 3.879346 2.307401 22 H 5.452929 5.381348 3.477805 3.989908 2.902598 23 H 6.413174 5.847513 4.334908 4.760763 3.161660 16 17 18 19 20 16 H 0.000000 17 C 2.211152 0.000000 18 H 2.372669 1.096878 0.000000 19 O 2.042054 2.363301 3.097967 0.000000 20 O 3.097968 1.425304 2.042054 2.287474 0.000000 21 C 3.105908 2.307402 3.105908 1.413913 1.413914 22 H 3.866035 2.902599 3.866035 2.073774 2.073774 23 H 3.736850 3.161660 3.736849 2.050691 2.050692 21 22 23 21 C 0.000000 22 H 1.100055 0.000000 23 H 1.096932 1.799719 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 -0.630415 -0.669272 1.479736 2 1 0 -0.563994 -1.276593 2.377442 3 6 0 -0.630415 0.669268 1.479738 4 1 0 -0.563995 1.276586 2.377446 5 6 0 -0.731063 -1.294333 0.107837 6 1 0 -0.712139 -2.386869 0.141979 7 6 0 -2.034599 0.777848 -0.569255 8 1 0 -2.095865 1.167896 -1.592267 9 1 0 -2.900562 1.169414 -0.028908 10 6 0 -2.034600 -0.777845 -0.569256 11 1 0 -2.900562 -1.169411 -0.028910 12 1 0 -2.095868 -1.167891 -1.592269 13 6 0 -0.731063 1.294333 0.107841 14 1 0 -0.712138 2.386869 0.141987 15 6 0 0.439944 0.776775 -0.764537 16 1 0 0.345993 1.186337 -1.777737 17 6 0 0.439944 -0.776773 -0.764539 18 1 0 0.345994 -1.186332 -1.777740 19 8 0 1.726860 1.143737 -0.273949 20 8 0 1.726859 -1.143737 -0.273951 21 6 0 2.342677 0.000000 0.284428 22 1 0 2.235962 -0.000001 1.379295 23 1 0 3.404967 0.000000 0.010932 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0410337 1.1627410 1.0597842 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 675.0010894330 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= 225 RedAO= T EigKep= 8.41D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex2\exo\endo product 631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000004 0.000052 0.000001 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=329173426. 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) = -500.602492968 A.U. after 7 cycles NFock= 7 Conv=0.71D-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 -0.000015499 0.000011515 0.000007974 2 1 0.000000644 -0.000002472 -0.000009579 3 6 -0.000015476 -0.000011401 0.000007914 4 1 0.000000669 0.000002418 -0.000009640 5 6 0.000012160 -0.000001787 0.000003735 6 1 -0.000003703 -0.000004945 0.000000067 7 6 0.000013969 -0.000014756 0.000003421 8 1 -0.000005603 0.000001884 -0.000000254 9 1 -0.000003759 -0.000000925 0.000002451 10 6 0.000013906 0.000014809 0.000003345 11 1 -0.000003763 0.000000891 0.000002462 12 1 -0.000005573 -0.000001918 -0.000000258 13 6 0.000012194 0.000001870 0.000003871 14 1 -0.000003724 0.000004902 0.000000076 15 6 0.000003784 0.000003797 -0.000002590 16 1 0.000005774 0.000012591 -0.000001820 17 6 0.000003929 -0.000003957 -0.000002518 18 1 0.000005714 -0.000012613 -0.000001858 19 8 -0.000045323 0.000006119 -0.000012497 20 8 -0.000045191 -0.000005692 -0.000012456 21 6 0.000076394 -0.000000366 0.000065082 22 1 -0.000005781 0.000000045 -0.000012935 23 1 0.000004257 -0.000000008 -0.000033991 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076394 RMS 0.000016516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000034128 RMS 0.000008070 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= -1.89D-06 DEPred=-1.64D-06 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 1.84D-02 DXNew= 8.4853D-01 5.5183D-02 Trust test= 1.15D+00 RLast= 1.84D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00145 0.00299 0.00503 0.01072 0.01355 Eigenvalues --- 0.01917 0.02154 0.02564 0.02724 0.03320 Eigenvalues --- 0.03414 0.03967 0.04019 0.04079 0.04272 Eigenvalues --- 0.04472 0.04792 0.05632 0.06040 0.06417 Eigenvalues --- 0.06841 0.06900 0.07740 0.07922 0.08068 Eigenvalues --- 0.08544 0.08854 0.09579 0.09912 0.09943 Eigenvalues --- 0.10464 0.10601 0.10870 0.11290 0.12019 Eigenvalues --- 0.16315 0.16768 0.19196 0.19886 0.21845 Eigenvalues --- 0.22107 0.23622 0.24141 0.24972 0.25281 Eigenvalues --- 0.26900 0.28164 0.28737 0.29808 0.31211 Eigenvalues --- 0.31263 0.31301 0.31532 0.31567 0.31613 Eigenvalues --- 0.32150 0.32449 0.32541 0.34354 0.37523 Eigenvalues --- 0.37557 0.37661 0.52100 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-3.13543085D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.16987 -0.16554 -0.00433 Iteration 1 RMS(Cart)= 0.00053079 RMS(Int)= 0.00000048 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05201 -0.00001 0.00001 -0.00002 -0.00002 2.05199 R2 2.52947 0.00000 0.00002 -0.00003 -0.00001 2.52946 R3 2.85526 0.00000 0.00001 -0.00001 0.00000 2.85526 R4 2.05201 -0.00001 0.00001 -0.00002 -0.00002 2.05199 R5 2.85526 0.00000 0.00001 -0.00001 0.00000 2.85526 R6 2.06591 0.00000 -0.00002 0.00003 0.00001 2.06592 R7 2.94241 -0.00001 0.00001 -0.00003 -0.00002 2.94239 R8 2.92765 0.00001 0.00001 -0.00001 0.00000 2.92765 R9 2.07220 0.00000 0.00000 0.00001 0.00001 2.07221 R10 2.06594 0.00000 -0.00001 0.00002 0.00001 2.06595 R11 2.93983 -0.00001 0.00005 -0.00010 -0.00004 2.93979 R12 2.94241 -0.00001 0.00001 -0.00003 -0.00002 2.94239 R13 2.06594 0.00000 -0.00001 0.00002 0.00001 2.06595 R14 2.07220 0.00000 0.00000 0.00001 0.00001 2.07221 R15 2.06591 0.00000 -0.00002 0.00003 0.00001 2.06592 R16 2.92765 0.00001 0.00001 -0.00001 0.00000 2.92765 R17 2.07280 0.00001 0.00000 0.00003 0.00003 2.07283 R18 2.93578 0.00002 -0.00003 0.00003 0.00000 2.93578 R19 2.69343 -0.00001 0.00004 -0.00015 -0.00011 2.69332 R20 2.07280 0.00001 0.00000 0.00003 0.00003 2.07283 R21 2.69343 -0.00001 0.00004 -0.00015 -0.00011 2.69332 R22 2.67191 0.00003 -0.00011 0.00022 0.00010 2.67201 R23 2.67191 0.00003 -0.00011 0.00021 0.00010 2.67201 R24 2.07880 -0.00001 0.00003 -0.00005 -0.00002 2.07878 R25 2.07290 0.00001 0.00004 0.00001 0.00006 2.07296 A1 2.16432 0.00001 -0.00003 0.00010 0.00007 2.16439 A2 2.12156 -0.00001 0.00003 -0.00010 -0.00007 2.12149 A3 1.99730 0.00000 0.00000 0.00000 0.00000 1.99730 A4 2.16432 0.00001 -0.00003 0.00009 0.00007 2.16439 A5 1.99730 0.00000 0.00000 0.00000 0.00000 1.99730 A6 2.12156 -0.00001 0.00003 -0.00010 -0.00007 2.12149 A7 1.96483 0.00000 0.00000 0.00001 0.00001 1.96484 A8 1.88955 -0.00001 0.00000 -0.00003 -0.00004 1.88951 A9 1.89941 0.00001 -0.00002 0.00005 0.00003 1.89943 A10 1.93860 0.00000 0.00001 -0.00003 -0.00002 1.93858 A11 1.91597 0.00000 -0.00001 0.00003 0.00002 1.91599 A12 1.85158 -0.00001 0.00002 -0.00002 0.00000 1.85158 A13 1.86445 0.00000 0.00002 -0.00006 -0.00004 1.86441 A14 1.93446 0.00000 -0.00002 0.00004 0.00002 1.93448 A15 1.91185 0.00000 -0.00001 0.00005 0.00004 1.91189 A16 1.93710 0.00000 0.00003 -0.00006 -0.00003 1.93707 A17 1.90646 0.00000 -0.00001 0.00000 -0.00001 1.90645 A18 1.90891 0.00000 -0.00001 0.00002 0.00001 1.90892 A19 1.90891 0.00000 -0.00001 0.00002 0.00001 1.90892 A20 1.90646 0.00000 -0.00001 0.00000 -0.00001 1.90645 A21 1.91185 0.00000 -0.00001 0.00005 0.00004 1.91189 A22 1.93710 0.00000 0.00003 -0.00006 -0.00003 1.93707 A23 1.93446 0.00000 -0.00002 0.00005 0.00002 1.93448 A24 1.86445 0.00000 0.00002 -0.00006 -0.00004 1.86441 A25 1.88955 -0.00001 0.00000 -0.00004 -0.00004 1.88951 A26 1.96483 0.00000 0.00000 0.00001 0.00001 1.96484 A27 1.89941 0.00001 -0.00002 0.00005 0.00003 1.89943 A28 1.93860 0.00000 0.00001 -0.00003 -0.00002 1.93858 A29 1.85158 -0.00001 0.00002 -0.00002 0.00000 1.85158 A30 1.91597 0.00000 -0.00001 0.00003 0.00002 1.91599 A31 1.90780 0.00000 0.00008 -0.00009 -0.00002 1.90778 A32 1.91142 0.00000 0.00001 -0.00001 0.00000 1.91142 A33 1.98519 0.00001 -0.00003 -0.00008 -0.00011 1.98509 A34 1.95345 0.00001 -0.00004 0.00010 0.00007 1.95352 A35 1.87459 -0.00001 -0.00003 0.00004 0.00001 1.87460 A36 1.83119 0.00000 0.00001 0.00005 0.00006 1.83125 A37 1.91142 0.00000 0.00001 -0.00001 0.00000 1.91142 A38 1.90780 0.00000 0.00008 -0.00009 -0.00002 1.90778 A39 1.98519 0.00001 -0.00003 -0.00008 -0.00011 1.98509 A40 1.95345 0.00001 -0.00004 0.00010 0.00007 1.95352 A41 1.83119 0.00000 0.00001 0.00005 0.00006 1.83125 A42 1.87459 -0.00001 -0.00003 0.00004 0.00001 1.87460 A43 1.89749 0.00002 0.00019 0.00013 0.00032 1.89781 A44 1.89749 0.00002 0.00019 0.00013 0.00032 1.89781 A45 1.88461 -0.00003 0.00014 -0.00009 0.00004 1.88465 A46 1.92923 0.00000 -0.00002 -0.00005 -0.00008 1.92915 A47 1.90003 0.00000 0.00003 -0.00009 -0.00006 1.89997 A48 1.92922 0.00000 -0.00002 -0.00005 -0.00007 1.92915 A49 1.90003 0.00000 0.00003 -0.00009 -0.00006 1.89997 A50 1.91994 0.00002 -0.00014 0.00037 0.00023 1.92017 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14097 0.00000 -0.00002 0.00001 -0.00001 3.14096 D3 -3.14097 0.00000 0.00002 -0.00001 0.00001 -3.14096 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.01562 0.00000 0.00000 0.00004 0.00004 -0.01557 D6 2.13428 0.00000 0.00001 -0.00002 0.00000 2.13428 D7 -2.14375 0.00000 0.00003 -0.00004 -0.00001 -2.14376 D8 3.12537 0.00000 -0.00002 0.00005 0.00003 3.12540 D9 -1.00791 0.00000 -0.00001 -0.00001 -0.00002 -1.00793 D10 0.99724 -0.00001 0.00001 -0.00003 -0.00002 0.99722 D11 1.00791 0.00000 0.00001 0.00000 0.00002 1.00793 D12 -3.12537 0.00000 0.00002 -0.00005 -0.00003 -3.12540 D13 -0.99724 0.00001 -0.00001 0.00003 0.00002 -0.99722 D14 -2.13428 0.00000 -0.00001 0.00002 0.00000 -2.13428 D15 0.01562 0.00000 0.00000 -0.00004 -0.00005 0.01557 D16 2.14375 0.00000 -0.00003 0.00004 0.00001 2.14376 D17 0.95475 0.00000 0.00001 0.00001 0.00002 0.95476 D18 -1.16849 0.00001 -0.00002 0.00007 0.00005 -1.16844 D19 3.07813 0.00001 -0.00003 0.00011 0.00008 3.07820 D20 3.12044 0.00000 0.00001 -0.00002 -0.00001 3.12043 D21 0.99720 0.00000 -0.00002 0.00004 0.00002 0.99722 D22 -1.03937 0.00000 -0.00003 0.00008 0.00005 -1.03932 D23 -1.08155 -0.00001 0.00002 -0.00002 0.00000 -1.08155 D24 3.07840 0.00000 -0.00001 0.00004 0.00004 3.07843 D25 1.04183 0.00000 -0.00002 0.00008 0.00006 1.04189 D26 -0.94644 0.00001 -0.00001 0.00003 0.00002 -0.94642 D27 -3.09237 0.00000 -0.00002 -0.00003 -0.00005 -3.09242 D28 1.09596 0.00001 -0.00001 0.00004 0.00002 1.09599 D29 -3.10398 0.00000 0.00001 -0.00003 -0.00002 -3.10400 D30 1.03328 -0.00001 0.00000 -0.00010 -0.00009 1.03319 D31 -1.06157 0.00000 0.00001 -0.00003 -0.00002 -1.06159 D32 1.08322 0.00000 -0.00001 0.00000 -0.00001 1.08321 D33 -1.06271 0.00000 -0.00002 -0.00006 -0.00008 -1.06279 D34 3.12562 0.00000 -0.00001 0.00001 -0.00001 3.12562 D35 2.10968 0.00000 -0.00003 0.00011 0.00007 2.10976 D36 -2.06885 0.00000 -0.00003 0.00008 0.00005 -2.06880 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 -2.10466 0.00000 0.00000 0.00003 0.00002 -2.10463 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 2.06885 0.00000 0.00003 -0.00008 -0.00005 2.06880 D41 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 2.10465 0.00000 0.00000 -0.00002 -0.00002 2.10463 D43 -2.10968 0.00000 0.00003 -0.00010 -0.00007 -2.10976 D44 -3.07812 -0.00001 0.00003 -0.00011 -0.00008 -3.07820 D45 1.03937 0.00000 0.00003 -0.00008 -0.00005 1.03932 D46 -1.04183 0.00000 0.00002 -0.00009 -0.00006 -1.04189 D47 1.16849 -0.00001 0.00002 -0.00007 -0.00005 1.16844 D48 -0.99720 0.00000 0.00002 -0.00004 -0.00002 -0.99722 D49 -3.07839 0.00000 0.00001 -0.00005 -0.00004 -3.07843 D50 -0.95475 0.00000 -0.00001 -0.00001 -0.00002 -0.95476 D51 -3.12044 0.00000 -0.00001 0.00002 0.00001 -3.12043 D52 1.08155 0.00001 -0.00002 0.00001 0.00000 1.08155 D53 3.09237 0.00000 0.00002 0.00004 0.00005 3.09242 D54 0.94644 -0.00001 0.00001 -0.00003 -0.00002 0.94642 D55 -1.09596 -0.00001 0.00001 -0.00004 -0.00002 -1.09598 D56 1.06271 0.00000 0.00002 0.00007 0.00008 1.06279 D57 -1.08322 0.00000 0.00001 0.00000 0.00001 -1.08321 D58 -3.12562 0.00000 0.00001 -0.00001 0.00001 -3.12561 D59 -1.03328 0.00001 0.00000 0.00010 0.00009 -1.03319 D60 3.10398 0.00000 -0.00001 0.00004 0.00002 3.10400 D61 1.06157 0.00000 -0.00001 0.00003 0.00002 1.06159 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 2.11862 0.00000 0.00008 -0.00006 0.00002 2.11864 D64 -2.13711 -0.00001 0.00003 0.00007 0.00009 -2.13701 D65 -2.11861 0.00000 -0.00008 0.00005 -0.00002 -2.11864 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 2.02747 -0.00001 -0.00005 0.00012 0.00007 2.02754 D68 2.13711 0.00001 -0.00003 -0.00007 -0.00010 2.13701 D69 -2.02746 0.00001 0.00005 -0.00013 -0.00008 -2.02754 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 1.86073 0.00000 0.00071 0.00032 0.00102 1.86176 D72 -2.30893 0.00000 0.00076 0.00018 0.00094 -2.30799 D73 -0.22778 0.00000 0.00071 0.00034 0.00105 -0.22673 D74 -1.86073 0.00000 -0.00071 -0.00031 -0.00102 -1.86175 D75 0.22778 0.00000 -0.00071 -0.00033 -0.00104 0.22673 D76 2.30893 0.00000 -0.00076 -0.00017 -0.00094 2.30799 D77 0.38024 -0.00001 -0.00119 -0.00061 -0.00180 0.37844 D78 -1.73206 0.00000 -0.00123 -0.00046 -0.00169 -1.73375 D79 2.44044 -0.00003 -0.00106 -0.00082 -0.00188 2.43856 D80 -0.38023 0.00001 0.00119 0.00061 0.00180 -0.37844 D81 1.73206 0.00000 0.00123 0.00045 0.00169 1.73374 D82 -2.44044 0.00003 0.00106 0.00082 0.00188 -2.43856 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.004061 0.001800 NO RMS Displacement 0.000531 0.001200 YES Predicted change in Energy=-9.856821D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.626734 -0.669305 1.486418 2 1 0 -0.556809 -1.276730 2.383777 3 6 0 -0.626647 0.669229 1.486490 4 1 0 -0.556643 1.276549 2.383913 5 6 0 -0.732827 -1.294289 0.114898 6 1 0 -0.713874 -2.386834 0.148905 7 6 0 -2.038901 0.777998 -0.556886 8 1 0 -2.104289 1.168127 -1.579616 9 1 0 -2.902683 1.169563 -0.013047 10 6 0 -2.039003 -0.777672 -0.556968 11 1 0 -2.902835 -1.169183 -0.013172 12 1 0 -2.104441 -1.167684 -1.579740 13 6 0 -0.732659 1.294373 0.115035 14 1 0 -0.713563 2.386911 0.149159 15 6 0 0.434835 0.776786 -0.762019 16 1 0 0.336907 1.186481 -1.774807 17 6 0 0.434734 -0.776761 -0.762102 18 1 0 0.336752 -1.186335 -1.774933 19 8 0 1.723597 1.143701 -0.276437 20 8 0 1.723448 -1.143896 -0.276560 21 6 0 2.342503 -0.000168 0.278382 22 1 0 2.241864 -0.000220 1.373813 23 1 0 3.403225 -0.000222 -0.001252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085867 0.000000 3 C 1.338533 2.144005 0.000000 4 H 2.144005 2.553279 1.085867 0.000000 5 C 1.510937 2.275764 2.397486 3.433464 0.000000 6 H 2.178633 2.500330 3.337103 4.294223 1.093238 7 C 2.874716 3.881494 2.486298 3.330756 2.539979 8 H 3.867802 4.907189 3.439961 4.256351 3.288734 9 H 3.287823 4.151174 2.771153 3.355707 3.285607 10 C 2.486298 3.330756 2.874716 3.881494 1.557045 11 H 2.771153 3.355707 3.287823 4.151173 2.177381 12 H 3.439961 4.256351 3.867802 4.907189 2.183839 13 C 2.397486 3.433464 1.510937 2.275764 2.588661 14 H 3.337103 4.294223 2.178633 2.500330 3.681410 15 C 2.876382 3.885397 2.488795 3.336117 2.534121 16 H 3.874033 4.915277 3.439773 4.254585 3.296897 17 C 2.488796 3.336117 2.876383 3.885398 1.549246 18 H 3.439773 4.254585 3.874033 4.915277 2.174193 19 O 3.452348 4.258576 2.976017 3.506366 3.482952 20 O 2.976018 3.506367 3.452349 4.258578 2.491816 21 C 3.274670 3.803723 3.274671 3.803724 3.340529 22 H 2.947746 3.237603 2.947746 3.237604 3.479693 23 H 4.347575 4.795801 4.347575 4.795801 4.335324 6 7 8 9 10 6 H 0.000000 7 C 3.502855 0.000000 8 H 4.190320 1.096565 0.000000 9 H 4.179123 1.093253 1.758287 0.000000 10 C 2.200823 1.555670 2.199137 2.198527 0.000000 11 H 2.510078 2.198527 2.924798 2.338747 1.093253 12 H 2.531446 2.199137 2.335811 2.924798 1.096565 13 C 3.681410 1.557045 2.183839 2.177381 2.539979 14 H 4.773745 2.200823 2.531446 2.510078 3.502855 15 C 3.486804 2.482228 2.696065 3.443002 2.928867 16 H 4.192062 2.700862 2.449056 3.687686 3.314510 17 C 2.177514 2.928867 3.301145 3.935430 2.482228 18 H 2.499233 3.314509 3.397105 4.375892 2.700861 19 O 4.311248 3.790618 4.043709 4.633844 4.234091 20 O 2.768836 4.234091 4.657787 5.179056 3.790618 21 C 3.879998 4.527684 4.958935 5.381931 4.527683 22 H 3.991579 4.760060 5.383012 5.455102 4.760059 23 H 4.761194 5.525495 5.847135 6.413503 5.525495 11 12 13 14 15 11 H 0.000000 12 H 1.758287 0.000000 13 C 3.285607 3.288734 0.000000 14 H 4.179123 4.190320 1.093238 0.000000 15 C 3.935431 3.301145 1.549246 2.177514 0.000000 16 H 4.375893 3.397106 2.174193 2.499233 1.096895 17 C 3.443002 2.696065 2.534121 3.486804 1.553547 18 H 3.687685 2.449055 3.296897 4.192062 2.211212 19 O 5.179056 4.657787 2.491815 2.768836 1.425245 20 O 4.633844 4.043709 3.482953 4.311248 2.363305 21 C 5.381931 4.958934 3.340530 3.879999 2.307659 22 H 5.455101 5.383011 3.479695 3.991581 2.903595 23 H 6.413503 5.847135 4.335324 4.761195 3.161305 16 17 18 19 20 16 H 0.000000 17 C 2.211212 0.000000 18 H 2.372816 1.096895 0.000000 19 O 2.042021 2.363305 3.098048 0.000000 20 O 3.098047 1.425245 2.042021 2.287598 0.000000 21 C 3.105823 2.307658 3.105823 1.413968 1.413968 22 H 3.866642 2.903595 3.866642 2.073760 2.073760 23 H 3.735782 3.161305 3.735783 2.050717 2.050717 21 22 23 21 C 0.000000 22 H 1.100044 0.000000 23 H 1.096962 1.799879 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 -0.630748 -0.669266 1.479737 2 1 0 -0.564486 -1.276638 2.377409 3 6 0 -0.630749 0.669268 1.479736 4 1 0 -0.564487 1.276641 2.377407 5 6 0 -0.731142 -1.294331 0.107824 6 1 0 -0.712258 -2.386872 0.141969 7 6 0 -2.034569 0.777834 -0.569454 8 1 0 -2.095763 1.167904 -1.592467 9 1 0 -2.900612 1.169373 -0.029205 10 6 0 -2.034568 -0.777836 -0.569453 11 1 0 -2.900612 -1.169374 -0.029203 12 1 0 -2.095762 -1.167907 -1.592465 13 6 0 -0.731143 1.294331 0.107822 14 1 0 -0.712260 2.386873 0.141965 15 6 0 0.439993 0.776773 -0.764380 16 1 0 0.346217 1.186407 -1.777586 17 6 0 0.439993 -0.776774 -0.764379 18 1 0 0.346217 -1.186409 -1.777584 19 8 0 1.726716 1.143799 -0.273506 20 8 0 1.726717 -1.143799 -0.273506 21 6 0 2.343403 0.000000 0.283924 22 1 0 2.238245 0.000000 1.378930 23 1 0 3.405270 0.000000 0.008668 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0411019 1.1626419 1.0596642 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9887014697 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= 225 RedAO= T EigKep= 8.41D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex2\exo\endo product 631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000021 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=329173426. 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) = -500.602493072 A.U. after 6 cycles NFock= 6 Conv=0.87D-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 0.000000350 0.000001455 0.000000113 2 1 0.000001122 -0.000000058 -0.000000684 3 6 0.000000350 -0.000001481 0.000000131 4 1 0.000001124 0.000000068 -0.000000674 5 6 0.000001090 0.000000177 0.000000886 6 1 -0.000000195 -0.000001030 0.000000340 7 6 0.000001568 -0.000003078 0.000000910 8 1 -0.000000909 0.000000018 0.000000637 9 1 -0.000000529 -0.000000559 0.000001390 10 6 0.000001547 0.000003080 0.000000917 11 1 -0.000000520 0.000000554 0.000001390 12 1 -0.000000915 -0.000000014 0.000000639 13 6 0.000001089 -0.000000190 0.000000850 14 1 -0.000000194 0.000001047 0.000000342 15 6 -0.000002287 -0.000004452 -0.000003438 16 1 -0.000001848 0.000000642 -0.000000308 17 6 -0.000002334 0.000004461 -0.000003463 18 1 -0.000001826 -0.000000638 -0.000000300 19 8 0.000001865 -0.000000684 0.000003136 20 8 0.000001822 0.000000573 0.000003099 21 6 -0.000001821 0.000000106 -0.000000778 22 1 0.000001858 0.000000001 -0.000003715 23 1 -0.000000405 0.000000001 -0.000001422 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004461 RMS 0.000001614 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003202 RMS 0.000000675 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= -1.04D-07 DEPred=-9.86D-08 R= 1.06D+00 Trust test= 1.06D+00 RLast= 5.08D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00145 0.00299 0.00477 0.01073 0.01355 Eigenvalues --- 0.01912 0.02154 0.02564 0.02705 0.03320 Eigenvalues --- 0.03414 0.03967 0.04026 0.04074 0.04271 Eigenvalues --- 0.04472 0.04792 0.05663 0.06040 0.06390 Eigenvalues --- 0.06841 0.06903 0.07740 0.07908 0.08075 Eigenvalues --- 0.08572 0.08854 0.09579 0.09909 0.09943 Eigenvalues --- 0.10468 0.10601 0.10845 0.11290 0.12019 Eigenvalues --- 0.16474 0.16768 0.19196 0.19886 0.21845 Eigenvalues --- 0.22208 0.23622 0.24146 0.24972 0.25281 Eigenvalues --- 0.26895 0.28163 0.28757 0.29764 0.31218 Eigenvalues --- 0.31263 0.31301 0.31563 0.31567 0.31616 Eigenvalues --- 0.32150 0.32439 0.32577 0.34352 0.37512 Eigenvalues --- 0.37661 0.37663 0.52131 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.77095816D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.01885 -0.01335 -0.00563 0.00013 Iteration 1 RMS(Cart)= 0.00002245 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05199 0.00000 0.00000 0.00000 0.00000 2.05199 R2 2.52946 0.00000 0.00000 0.00000 0.00000 2.52946 R3 2.85526 0.00000 0.00000 0.00000 0.00000 2.85525 R4 2.05199 0.00000 0.00000 0.00000 0.00000 2.05199 R5 2.85526 0.00000 0.00000 0.00000 0.00000 2.85525 R6 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R7 2.94239 0.00000 0.00000 0.00000 0.00000 2.94239 R8 2.92765 0.00000 0.00000 0.00000 0.00000 2.92765 R9 2.07221 0.00000 0.00000 0.00000 0.00000 2.07221 R10 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R11 2.93979 0.00000 0.00000 -0.00001 -0.00001 2.93978 R12 2.94239 0.00000 0.00000 0.00000 0.00000 2.94239 R13 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R14 2.07221 0.00000 0.00000 0.00000 0.00000 2.07221 R15 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R16 2.92765 0.00000 0.00000 0.00000 0.00000 2.92765 R17 2.07283 0.00000 0.00000 0.00000 0.00000 2.07283 R18 2.93578 0.00000 0.00000 -0.00002 -0.00002 2.93576 R19 2.69332 0.00000 0.00000 0.00001 0.00001 2.69333 R20 2.07283 0.00000 0.00000 0.00000 0.00000 2.07283 R21 2.69332 0.00000 0.00000 0.00001 0.00001 2.69333 R22 2.67201 0.00000 0.00000 -0.00001 -0.00001 2.67201 R23 2.67201 0.00000 0.00000 0.00000 -0.00001 2.67201 R24 2.07878 0.00000 0.00000 -0.00001 -0.00001 2.07878 R25 2.07296 0.00000 0.00000 0.00000 0.00000 2.07296 A1 2.16439 0.00000 0.00000 0.00000 0.00000 2.16440 A2 2.12149 0.00000 0.00000 0.00000 0.00000 2.12149 A3 1.99730 0.00000 0.00000 0.00000 0.00000 1.99730 A4 2.16439 0.00000 0.00000 0.00000 0.00000 2.16440 A5 1.99730 0.00000 0.00000 0.00000 0.00000 1.99730 A6 2.12149 0.00000 0.00000 0.00000 -0.00001 2.12149 A7 1.96484 0.00000 0.00000 0.00000 0.00000 1.96484 A8 1.88951 0.00000 0.00000 0.00000 0.00000 1.88951 A9 1.89943 0.00000 0.00000 0.00000 -0.00001 1.89943 A10 1.93858 0.00000 0.00000 0.00000 0.00000 1.93858 A11 1.91599 0.00000 0.00000 0.00000 0.00000 1.91600 A12 1.85158 0.00000 0.00000 0.00000 0.00000 1.85158 A13 1.86441 0.00000 0.00000 0.00000 0.00000 1.86441 A14 1.93448 0.00000 0.00000 0.00000 0.00000 1.93448 A15 1.91189 0.00000 0.00000 0.00000 0.00000 1.91189 A16 1.93707 0.00000 0.00000 -0.00001 -0.00001 1.93707 A17 1.90645 0.00000 0.00000 0.00000 0.00000 1.90645 A18 1.90892 0.00000 0.00000 0.00000 0.00000 1.90892 A19 1.90892 0.00000 0.00000 0.00000 0.00000 1.90892 A20 1.90645 0.00000 0.00000 0.00000 0.00000 1.90645 A21 1.91189 0.00000 0.00000 0.00000 0.00000 1.91189 A22 1.93707 0.00000 0.00000 -0.00001 -0.00001 1.93707 A23 1.93448 0.00000 0.00000 0.00000 0.00000 1.93448 A24 1.86441 0.00000 0.00000 0.00000 0.00000 1.86441 A25 1.88951 0.00000 0.00000 0.00000 0.00000 1.88951 A26 1.96484 0.00000 0.00000 0.00000 0.00000 1.96484 A27 1.89943 0.00000 0.00000 0.00000 0.00000 1.89943 A28 1.93858 0.00000 0.00000 0.00000 0.00000 1.93858 A29 1.85158 0.00000 0.00000 0.00000 0.00000 1.85158 A30 1.91599 0.00000 0.00000 0.00000 0.00000 1.91600 A31 1.90778 0.00000 0.00000 -0.00001 0.00000 1.90778 A32 1.91142 0.00000 0.00000 0.00000 0.00000 1.91142 A33 1.98509 0.00000 0.00000 -0.00002 -0.00002 1.98506 A34 1.95352 0.00000 0.00000 0.00001 0.00001 1.95353 A35 1.87460 0.00000 0.00000 0.00001 0.00001 1.87461 A36 1.83125 0.00000 0.00000 0.00000 0.00000 1.83125 A37 1.91142 0.00000 0.00000 0.00000 0.00000 1.91142 A38 1.90778 0.00000 0.00000 -0.00001 0.00000 1.90778 A39 1.98509 0.00000 0.00000 -0.00002 -0.00002 1.98506 A40 1.95352 0.00000 0.00000 0.00001 0.00001 1.95353 A41 1.83125 0.00000 0.00000 0.00000 0.00000 1.83125 A42 1.87460 0.00000 0.00000 0.00001 0.00001 1.87461 A43 1.89781 0.00000 0.00001 0.00000 0.00001 1.89782 A44 1.89781 0.00000 0.00001 0.00000 0.00001 1.89782 A45 1.88465 0.00000 0.00000 0.00001 0.00001 1.88467 A46 1.92915 0.00000 0.00000 0.00000 0.00000 1.92915 A47 1.89997 0.00000 0.00000 0.00000 0.00000 1.89997 A48 1.92915 0.00000 0.00000 0.00000 0.00000 1.92915 A49 1.89997 0.00000 0.00000 0.00000 0.00000 1.89997 A50 1.92017 0.00000 0.00000 -0.00001 -0.00001 1.92016 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14096 0.00000 0.00000 -0.00001 -0.00001 3.14095 D3 -3.14096 0.00000 0.00000 0.00001 0.00001 -3.14095 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.01557 0.00000 0.00000 0.00001 0.00001 -0.01556 D6 2.13428 0.00000 0.00000 0.00001 0.00001 2.13429 D7 -2.14376 0.00000 0.00000 0.00001 0.00001 -2.14375 D8 3.12540 0.00000 0.00000 0.00000 0.00000 3.12540 D9 -1.00793 0.00000 0.00000 0.00000 0.00000 -1.00793 D10 0.99722 0.00000 0.00000 0.00000 0.00000 0.99722 D11 1.00793 0.00000 0.00000 0.00000 0.00000 1.00793 D12 -3.12540 0.00000 0.00000 0.00000 0.00000 -3.12540 D13 -0.99722 0.00000 0.00000 0.00000 0.00000 -0.99722 D14 -2.13428 0.00000 0.00000 -0.00001 -0.00001 -2.13429 D15 0.01557 0.00000 0.00000 -0.00001 -0.00001 0.01556 D16 2.14376 0.00000 0.00000 -0.00001 -0.00001 2.14375 D17 0.95476 0.00000 0.00000 0.00000 0.00000 0.95476 D18 -1.16844 0.00000 0.00000 0.00000 0.00000 -1.16844 D19 3.07820 0.00000 0.00000 0.00000 0.00000 3.07820 D20 3.12043 0.00000 0.00000 0.00000 0.00000 3.12043 D21 0.99722 0.00000 0.00000 0.00001 0.00001 0.99723 D22 -1.03932 0.00000 0.00000 0.00001 0.00001 -1.03932 D23 -1.08155 0.00000 0.00000 0.00000 0.00000 -1.08154 D24 3.07843 0.00000 0.00000 0.00001 0.00001 3.07844 D25 1.04189 0.00000 0.00000 0.00001 0.00001 1.04190 D26 -0.94642 0.00000 0.00000 0.00000 0.00000 -0.94642 D27 -3.09242 0.00000 -0.00001 -0.00001 -0.00001 -3.09243 D28 1.09599 0.00000 0.00000 -0.00001 -0.00001 1.09598 D29 -3.10400 0.00000 0.00000 0.00000 0.00000 -3.10400 D30 1.03319 0.00000 -0.00001 -0.00001 -0.00001 1.03318 D31 -1.06159 0.00000 0.00000 -0.00001 -0.00001 -1.06160 D32 1.08321 0.00000 0.00000 0.00000 0.00000 1.08320 D33 -1.06279 0.00000 -0.00001 -0.00001 -0.00002 -1.06280 D34 3.12562 0.00000 0.00000 -0.00001 -0.00001 3.12560 D35 2.10976 0.00000 0.00000 0.00000 0.00001 2.10976 D36 -2.06880 0.00000 0.00000 0.00000 0.00001 -2.06879 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 -2.10463 0.00000 0.00000 0.00000 0.00000 -2.10463 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 2.06880 0.00000 0.00000 0.00000 -0.00001 2.06879 D41 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 2.10463 0.00000 0.00000 0.00000 0.00000 2.10463 D43 -2.10976 0.00000 0.00000 0.00000 -0.00001 -2.10976 D44 -3.07820 0.00000 0.00000 0.00000 0.00000 -3.07820 D45 1.03932 0.00000 0.00000 -0.00001 -0.00001 1.03932 D46 -1.04189 0.00000 0.00000 -0.00001 -0.00001 -1.04190 D47 1.16844 0.00000 0.00000 0.00000 0.00000 1.16844 D48 -0.99722 0.00000 0.00000 -0.00001 -0.00001 -0.99723 D49 -3.07843 0.00000 0.00000 -0.00001 -0.00001 -3.07844 D50 -0.95476 0.00000 0.00000 0.00000 0.00000 -0.95476 D51 -3.12043 0.00000 0.00000 0.00000 0.00000 -3.12043 D52 1.08155 0.00000 0.00000 0.00000 0.00000 1.08154 D53 3.09242 0.00000 0.00001 0.00001 0.00001 3.09243 D54 0.94642 0.00000 0.00000 0.00000 0.00000 0.94642 D55 -1.09598 0.00000 0.00000 0.00001 0.00001 -1.09598 D56 1.06279 0.00000 0.00001 0.00001 0.00001 1.06280 D57 -1.08321 0.00000 0.00000 0.00000 0.00000 -1.08320 D58 -3.12561 0.00000 0.00000 0.00001 0.00001 -3.12560 D59 -1.03319 0.00000 0.00001 0.00001 0.00001 -1.03318 D60 3.10400 0.00000 0.00000 0.00000 0.00000 3.10400 D61 1.06159 0.00000 0.00000 0.00001 0.00001 1.06160 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 2.11864 0.00000 0.00001 0.00000 0.00001 2.11864 D64 -2.13701 0.00000 0.00000 0.00002 0.00002 -2.13699 D65 -2.11864 0.00000 -0.00001 0.00000 0.00000 -2.11864 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 2.02754 0.00000 0.00000 0.00002 0.00002 2.02756 D68 2.13701 0.00000 0.00000 -0.00002 -0.00002 2.13699 D69 -2.02754 0.00000 0.00000 -0.00002 -0.00002 -2.02756 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 1.86176 0.00000 0.00004 0.00002 0.00005 1.86181 D72 -2.30799 0.00000 0.00004 0.00001 0.00004 -2.30795 D73 -0.22673 0.00000 0.00004 0.00002 0.00006 -0.22667 D74 -1.86175 0.00000 -0.00004 -0.00002 -0.00006 -1.86181 D75 0.22673 0.00000 -0.00004 -0.00002 -0.00006 0.22667 D76 2.30799 0.00000 -0.00004 -0.00001 -0.00005 2.30795 D77 0.37844 0.00000 -0.00007 -0.00004 -0.00010 0.37833 D78 -1.73375 0.00000 -0.00007 -0.00004 -0.00011 -1.73385 D79 2.43856 0.00000 -0.00007 -0.00003 -0.00009 2.43846 D80 -0.37844 0.00000 0.00007 0.00004 0.00010 -0.37833 D81 1.73374 0.00000 0.00007 0.00004 0.00011 1.73385 D82 -2.43856 0.00000 0.00007 0.00003 0.00009 -2.43846 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000187 0.001800 YES RMS Displacement 0.000022 0.001200 YES Predicted change in Energy=-4.088609D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0859 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3385 -DE/DX = 0.0 ! ! R3 R(1,5) 1.5109 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0859 -DE/DX = 0.0 ! ! R5 R(3,13) 1.5109 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0932 -DE/DX = 0.0 ! ! R7 R(5,10) 1.557 -DE/DX = 0.0 ! ! R8 R(5,17) 1.5492 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0966 -DE/DX = 0.0 ! ! R10 R(7,9) 1.0933 -DE/DX = 0.0 ! ! R11 R(7,10) 1.5557 -DE/DX = 0.0 ! ! R12 R(7,13) 1.557 -DE/DX = 0.0 ! ! R13 R(10,11) 1.0933 -DE/DX = 0.0 ! ! R14 R(10,12) 1.0966 -DE/DX = 0.0 ! ! R15 R(13,14) 1.0932 -DE/DX = 0.0 ! ! R16 R(13,15) 1.5492 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0969 -DE/DX = 0.0 ! ! R18 R(15,17) 1.5535 -DE/DX = 0.0 ! ! R19 R(15,19) 1.4252 -DE/DX = 0.0 ! ! R20 R(17,18) 1.0969 -DE/DX = 0.0 ! ! R21 R(17,20) 1.4252 -DE/DX = 0.0 ! ! R22 R(19,21) 1.414 -DE/DX = 0.0 ! ! R23 R(20,21) 1.414 -DE/DX = 0.0 ! ! R24 R(21,22) 1.1 -DE/DX = 0.0 ! ! R25 R(21,23) 1.097 -DE/DX = 0.0 ! ! A1 A(2,1,3) 124.0104 -DE/DX = 0.0 ! ! A2 A(2,1,5) 121.5525 -DE/DX = 0.0 ! ! A3 A(3,1,5) 114.437 -DE/DX = 0.0 ! ! A4 A(1,3,4) 124.0104 -DE/DX = 0.0 ! ! A5 A(1,3,13) 114.437 -DE/DX = 0.0 ! ! A6 A(4,3,13) 121.5525 -DE/DX = 0.0 ! ! A7 A(1,5,6) 112.5769 -DE/DX = 0.0 ! ! A8 A(1,5,10) 108.261 -DE/DX = 0.0 ! ! A9 A(1,5,17) 108.8295 -DE/DX = 0.0 ! ! A10 A(6,5,10) 111.0725 -DE/DX = 0.0 ! ! A11 A(6,5,17) 109.7784 -DE/DX = 0.0 ! ! A12 A(10,5,17) 106.0876 -DE/DX = 0.0 ! ! A13 A(8,7,9) 106.8229 -DE/DX = 0.0 ! ! A14 A(8,7,10) 110.8376 -DE/DX = 0.0 ! ! A15 A(8,7,13) 109.5431 -DE/DX = 0.0 ! ! A16 A(9,7,10) 110.9861 -DE/DX = 0.0 ! ! A17 A(9,7,13) 109.2316 -DE/DX = 0.0 ! ! A18 A(10,7,13) 109.3729 -DE/DX = 0.0 ! ! A19 A(5,10,7) 109.3729 -DE/DX = 0.0 ! ! A20 A(5,10,11) 109.2316 -DE/DX = 0.0 ! ! A21 A(5,10,12) 109.5431 -DE/DX = 0.0 ! ! A22 A(7,10,11) 110.9861 -DE/DX = 0.0 ! ! A23 A(7,10,12) 110.8376 -DE/DX = 0.0 ! ! A24 A(11,10,12) 106.8229 -DE/DX = 0.0 ! ! A25 A(3,13,7) 108.261 -DE/DX = 0.0 ! ! A26 A(3,13,14) 112.5769 -DE/DX = 0.0 ! ! A27 A(3,13,15) 108.8295 -DE/DX = 0.0 ! ! A28 A(7,13,14) 111.0725 -DE/DX = 0.0 ! ! A29 A(7,13,15) 106.0876 -DE/DX = 0.0 ! ! A30 A(14,13,15) 109.7784 -DE/DX = 0.0 ! ! A31 A(13,15,16) 109.308 -DE/DX = 0.0 ! ! A32 A(13,15,17) 109.516 -DE/DX = 0.0 ! ! A33 A(13,15,19) 113.7371 -DE/DX = 0.0 ! ! A34 A(16,15,17) 111.9285 -DE/DX = 0.0 ! ! A35 A(16,15,19) 107.4065 -DE/DX = 0.0 ! ! A36 A(17,15,19) 104.9228 -DE/DX = 0.0 ! ! A37 A(5,17,15) 109.516 -DE/DX = 0.0 ! ! A38 A(5,17,18) 109.308 -DE/DX = 0.0 ! ! A39 A(5,17,20) 113.7371 -DE/DX = 0.0 ! ! A40 A(15,17,18) 111.9285 -DE/DX = 0.0 ! ! A41 A(15,17,20) 104.9228 -DE/DX = 0.0 ! ! A42 A(18,17,20) 107.4065 -DE/DX = 0.0 ! ! A43 A(15,19,21) 108.7364 -DE/DX = 0.0 ! ! A44 A(17,20,21) 108.7365 -DE/DX = 0.0 ! ! A45 A(19,21,20) 107.9827 -DE/DX = 0.0 ! ! A46 A(19,21,22) 110.5321 -DE/DX = 0.0 ! ! A47 A(19,21,23) 108.8604 -DE/DX = 0.0 ! ! A48 A(20,21,22) 110.5321 -DE/DX = 0.0 ! ! A49 A(20,21,23) 108.8604 -DE/DX = 0.0 ! ! A50 A(22,21,23) 110.0178 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.0 -DE/DX = 0.0 ! ! D2 D(2,1,3,13) 179.9637 -DE/DX = 0.0 ! ! D3 D(5,1,3,4) -179.9637 -DE/DX = 0.0 ! ! D4 D(5,1,3,13) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) -0.8922 -DE/DX = 0.0 ! ! D6 D(2,1,5,10) 122.2852 -DE/DX = 0.0 ! ! D7 D(2,1,5,17) -122.8284 -DE/DX = 0.0 ! ! D8 D(3,1,5,6) 179.0724 -DE/DX = 0.0 ! ! D9 D(3,1,5,10) -57.7501 -DE/DX = 0.0 ! ! D10 D(3,1,5,17) 57.1363 -DE/DX = 0.0 ! ! D11 D(1,3,13,7) 57.7501 -DE/DX = 0.0 ! ! D12 D(1,3,13,14) -179.0724 -DE/DX = 0.0 ! ! D13 D(1,3,13,15) -57.1363 -DE/DX = 0.0 ! ! D14 D(4,3,13,7) -122.2852 -DE/DX = 0.0 ! ! D15 D(4,3,13,14) 0.8922 -DE/DX = 0.0 ! ! D16 D(4,3,13,15) 122.8283 -DE/DX = 0.0 ! ! D17 D(1,5,10,7) 54.704 -DE/DX = 0.0 ! ! D18 D(1,5,10,11) -66.9467 -DE/DX = 0.0 ! ! D19 D(1,5,10,12) 176.3679 -DE/DX = 0.0 ! ! D20 D(6,5,10,7) 178.7873 -DE/DX = 0.0 ! ! D21 D(6,5,10,11) 57.1365 -DE/DX = 0.0 ! ! D22 D(6,5,10,12) -59.5488 -DE/DX = 0.0 ! ! D23 D(17,5,10,7) -61.9681 -DE/DX = 0.0 ! ! D24 D(17,5,10,11) 176.3812 -DE/DX = 0.0 ! ! D25 D(17,5,10,12) 59.6958 -DE/DX = 0.0 ! ! D26 D(1,5,17,15) -54.226 -DE/DX = 0.0 ! ! D27 D(1,5,17,18) -177.1825 -DE/DX = 0.0 ! ! D28 D(1,5,17,20) 62.7953 -DE/DX = 0.0 ! ! D29 D(6,5,17,15) -177.8461 -DE/DX = 0.0 ! ! D30 D(6,5,17,18) 59.1974 -DE/DX = 0.0 ! ! D31 D(6,5,17,20) -60.8248 -DE/DX = 0.0 ! ! D32 D(10,5,17,15) 62.0632 -DE/DX = 0.0 ! ! D33 D(10,5,17,18) -60.8932 -DE/DX = 0.0 ! ! D34 D(10,5,17,20) 179.0846 -DE/DX = 0.0 ! ! D35 D(8,7,10,5) 120.8801 -DE/DX = 0.0 ! ! D36 D(8,7,10,11) -118.5333 -DE/DX = 0.0 ! ! D37 D(8,7,10,12) 0.0 -DE/DX = 0.0 ! ! D38 D(9,7,10,5) -120.5866 -DE/DX = 0.0 ! ! D39 D(9,7,10,11) 0.0 -DE/DX = 0.0 ! ! D40 D(9,7,10,12) 118.5333 -DE/DX = 0.0 ! ! D41 D(13,7,10,5) 0.0 -DE/DX = 0.0 ! ! D42 D(13,7,10,11) 120.5866 -DE/DX = 0.0 ! ! D43 D(13,7,10,12) -120.8801 -DE/DX = 0.0 ! ! D44 D(8,7,13,3) -176.3679 -DE/DX = 0.0 ! ! D45 D(8,7,13,14) 59.5488 -DE/DX = 0.0 ! ! D46 D(8,7,13,15) -59.6958 -DE/DX = 0.0 ! ! D47 D(9,7,13,3) 66.9467 -DE/DX = 0.0 ! ! D48 D(9,7,13,14) -57.1365 -DE/DX = 0.0 ! ! D49 D(9,7,13,15) -176.3812 -DE/DX = 0.0 ! ! D50 D(10,7,13,3) -54.704 -DE/DX = 0.0 ! ! D51 D(10,7,13,14) -178.7873 -DE/DX = 0.0 ! ! D52 D(10,7,13,15) 61.9681 -DE/DX = 0.0 ! ! D53 D(3,13,15,16) 177.1825 -DE/DX = 0.0 ! ! D54 D(3,13,15,17) 54.2261 -DE/DX = 0.0 ! ! D55 D(3,13,15,19) -62.7953 -DE/DX = 0.0 ! ! D56 D(7,13,15,16) 60.8933 -DE/DX = 0.0 ! ! D57 D(7,13,15,17) -62.0632 -DE/DX = 0.0 ! ! D58 D(7,13,15,19) -179.0845 -DE/DX = 0.0 ! ! D59 D(14,13,15,16) -59.1974 -DE/DX = 0.0 ! ! D60 D(14,13,15,17) 177.8462 -DE/DX = 0.0 ! ! D61 D(14,13,15,19) 60.8248 -DE/DX = 0.0 ! ! D62 D(13,15,17,5) 0.0 -DE/DX = 0.0 ! ! D63 D(13,15,17,18) 121.3889 -DE/DX = 0.0 ! ! D64 D(13,15,17,20) -122.4418 -DE/DX = 0.0 ! ! D65 D(16,15,17,5) -121.389 -DE/DX = 0.0 ! ! D66 D(16,15,17,18) 0.0 -DE/DX = 0.0 ! ! D67 D(16,15,17,20) 116.1693 -DE/DX = 0.0 ! ! D68 D(19,15,17,5) 122.4417 -DE/DX = 0.0 ! ! D69 D(19,15,17,18) -116.1694 -DE/DX = 0.0 ! ! D70 D(19,15,17,20) 0.0 -DE/DX = 0.0 ! ! D71 D(13,15,19,21) 106.6707 -DE/DX = 0.0 ! ! D72 D(16,15,19,21) -132.2383 -DE/DX = 0.0 ! ! D73 D(17,15,19,21) -12.9908 -DE/DX = 0.0 ! ! D74 D(5,17,20,21) -106.6706 -DE/DX = 0.0 ! ! D75 D(15,17,20,21) 12.9909 -DE/DX = 0.0 ! ! D76 D(18,17,20,21) 132.2384 -DE/DX = 0.0 ! ! D77 D(15,19,21,20) 21.6829 -DE/DX = 0.0 ! ! D78 D(15,19,21,22) -99.3363 -DE/DX = 0.0 ! ! D79 D(15,19,21,23) 139.719 -DE/DX = 0.0 ! ! D80 D(17,20,21,19) -21.6829 -DE/DX = 0.0 ! ! D81 D(17,20,21,22) 99.3363 -DE/DX = 0.0 ! ! D82 D(17,20,21,23) -139.719 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.626734 -0.669305 1.486418 2 1 0 -0.556809 -1.276730 2.383777 3 6 0 -0.626647 0.669229 1.486490 4 1 0 -0.556643 1.276549 2.383913 5 6 0 -0.732827 -1.294289 0.114898 6 1 0 -0.713874 -2.386834 0.148905 7 6 0 -2.038901 0.777998 -0.556886 8 1 0 -2.104289 1.168127 -1.579616 9 1 0 -2.902683 1.169563 -0.013047 10 6 0 -2.039003 -0.777672 -0.556968 11 1 0 -2.902835 -1.169183 -0.013172 12 1 0 -2.104441 -1.167684 -1.579740 13 6 0 -0.732659 1.294373 0.115035 14 1 0 -0.713563 2.386911 0.149159 15 6 0 0.434835 0.776786 -0.762019 16 1 0 0.336907 1.186481 -1.774807 17 6 0 0.434734 -0.776761 -0.762102 18 1 0 0.336752 -1.186335 -1.774933 19 8 0 1.723597 1.143701 -0.276437 20 8 0 1.723448 -1.143896 -0.276560 21 6 0 2.342503 -0.000168 0.278382 22 1 0 2.241864 -0.000220 1.373813 23 1 0 3.403225 -0.000222 -0.001252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085867 0.000000 3 C 1.338533 2.144005 0.000000 4 H 2.144005 2.553279 1.085867 0.000000 5 C 1.510937 2.275764 2.397486 3.433464 0.000000 6 H 2.178633 2.500330 3.337103 4.294223 1.093238 7 C 2.874716 3.881494 2.486298 3.330756 2.539979 8 H 3.867802 4.907189 3.439961 4.256351 3.288734 9 H 3.287823 4.151174 2.771153 3.355707 3.285607 10 C 2.486298 3.330756 2.874716 3.881494 1.557045 11 H 2.771153 3.355707 3.287823 4.151173 2.177381 12 H 3.439961 4.256351 3.867802 4.907189 2.183839 13 C 2.397486 3.433464 1.510937 2.275764 2.588661 14 H 3.337103 4.294223 2.178633 2.500330 3.681410 15 C 2.876382 3.885397 2.488795 3.336117 2.534121 16 H 3.874033 4.915277 3.439773 4.254585 3.296897 17 C 2.488796 3.336117 2.876383 3.885398 1.549246 18 H 3.439773 4.254585 3.874033 4.915277 2.174193 19 O 3.452348 4.258576 2.976017 3.506366 3.482952 20 O 2.976018 3.506367 3.452349 4.258578 2.491816 21 C 3.274670 3.803723 3.274671 3.803724 3.340529 22 H 2.947746 3.237603 2.947746 3.237604 3.479693 23 H 4.347575 4.795801 4.347575 4.795801 4.335324 6 7 8 9 10 6 H 0.000000 7 C 3.502855 0.000000 8 H 4.190320 1.096565 0.000000 9 H 4.179123 1.093253 1.758287 0.000000 10 C 2.200823 1.555670 2.199137 2.198527 0.000000 11 H 2.510078 2.198527 2.924798 2.338747 1.093253 12 H 2.531446 2.199137 2.335811 2.924798 1.096565 13 C 3.681410 1.557045 2.183839 2.177381 2.539979 14 H 4.773745 2.200823 2.531446 2.510078 3.502855 15 C 3.486804 2.482228 2.696065 3.443002 2.928867 16 H 4.192062 2.700862 2.449056 3.687686 3.314510 17 C 2.177514 2.928867 3.301145 3.935430 2.482228 18 H 2.499233 3.314509 3.397105 4.375892 2.700861 19 O 4.311248 3.790618 4.043709 4.633844 4.234091 20 O 2.768836 4.234091 4.657787 5.179056 3.790618 21 C 3.879998 4.527684 4.958935 5.381931 4.527683 22 H 3.991579 4.760060 5.383012 5.455102 4.760059 23 H 4.761194 5.525495 5.847135 6.413503 5.525495 11 12 13 14 15 11 H 0.000000 12 H 1.758287 0.000000 13 C 3.285607 3.288734 0.000000 14 H 4.179123 4.190320 1.093238 0.000000 15 C 3.935431 3.301145 1.549246 2.177514 0.000000 16 H 4.375893 3.397106 2.174193 2.499233 1.096895 17 C 3.443002 2.696065 2.534121 3.486804 1.553547 18 H 3.687685 2.449055 3.296897 4.192062 2.211212 19 O 5.179056 4.657787 2.491815 2.768836 1.425245 20 O 4.633844 4.043709 3.482953 4.311248 2.363305 21 C 5.381931 4.958934 3.340530 3.879999 2.307659 22 H 5.455101 5.383011 3.479695 3.991581 2.903595 23 H 6.413503 5.847135 4.335324 4.761195 3.161305 16 17 18 19 20 16 H 0.000000 17 C 2.211212 0.000000 18 H 2.372816 1.096895 0.000000 19 O 2.042021 2.363305 3.098048 0.000000 20 O 3.098047 1.425245 2.042021 2.287598 0.000000 21 C 3.105823 2.307658 3.105823 1.413968 1.413968 22 H 3.866642 2.903595 3.866642 2.073760 2.073760 23 H 3.735782 3.161305 3.735783 2.050717 2.050717 21 22 23 21 C 0.000000 22 H 1.100044 0.000000 23 H 1.096962 1.799879 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 -0.630748 -0.669266 1.479737 2 1 0 -0.564486 -1.276638 2.377409 3 6 0 -0.630749 0.669268 1.479736 4 1 0 -0.564487 1.276641 2.377407 5 6 0 -0.731142 -1.294331 0.107824 6 1 0 -0.712258 -2.386872 0.141969 7 6 0 -2.034569 0.777834 -0.569454 8 1 0 -2.095763 1.167904 -1.592467 9 1 0 -2.900612 1.169373 -0.029205 10 6 0 -2.034568 -0.777836 -0.569453 11 1 0 -2.900612 -1.169374 -0.029203 12 1 0 -2.095762 -1.167907 -1.592465 13 6 0 -0.731143 1.294331 0.107822 14 1 0 -0.712260 2.386873 0.141965 15 6 0 0.439993 0.776773 -0.764380 16 1 0 0.346217 1.186407 -1.777586 17 6 0 0.439993 -0.776774 -0.764379 18 1 0 0.346217 -1.186409 -1.777584 19 8 0 1.726716 1.143799 -0.273506 20 8 0 1.726717 -1.143799 -0.273506 21 6 0 2.343403 0.000000 0.283924 22 1 0 2.238245 0.000000 1.378930 23 1 0 3.405270 0.000000 0.008668 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0411019 1.1626419 1.0596642 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.14846 -19.14845 -10.27118 -10.23801 -10.23783 Alpha occ. eigenvalues -- -10.19247 -10.19244 -10.18913 -10.18895 -10.18236 Alpha occ. eigenvalues -- -10.18151 -1.07915 -0.98873 -0.86363 -0.75205 Alpha occ. eigenvalues -- -0.75105 -0.74240 -0.63939 -0.61370 -0.59424 Alpha occ. eigenvalues -- -0.59262 -0.52814 -0.49879 -0.49680 -0.48262 Alpha occ. eigenvalues -- -0.46304 -0.43756 -0.42499 -0.40960 -0.39963 Alpha occ. eigenvalues -- -0.39236 -0.38012 -0.37731 -0.34886 -0.34464 Alpha occ. eigenvalues -- -0.32566 -0.30879 -0.30210 -0.26237 -0.25768 Alpha occ. eigenvalues -- -0.23232 Alpha virt. eigenvalues -- 0.01654 0.07617 0.09724 0.11681 0.12598 Alpha virt. eigenvalues -- 0.13929 0.14516 0.14535 0.16163 0.16320 Alpha virt. eigenvalues -- 0.16478 0.18385 0.18533 0.19498 0.20580 Alpha virt. eigenvalues -- 0.21101 0.22341 0.22813 0.23741 0.23950 Alpha virt. eigenvalues -- 0.25611 0.28253 0.31532 0.34350 0.40990 Alpha virt. eigenvalues -- 0.41251 0.47667 0.50451 0.52354 0.53028 Alpha virt. eigenvalues -- 0.53931 0.55577 0.55955 0.58072 0.59380 Alpha virt. eigenvalues -- 0.60289 0.61367 0.63376 0.63717 0.65147 Alpha virt. eigenvalues -- 0.67809 0.68372 0.69699 0.72238 0.74455 Alpha virt. eigenvalues -- 0.78936 0.79156 0.80506 0.80640 0.81951 Alpha virt. eigenvalues -- 0.82979 0.83537 0.83967 0.84307 0.85231 Alpha virt. eigenvalues -- 0.87131 0.87787 0.88196 0.90555 0.91704 Alpha virt. eigenvalues -- 0.93041 0.93923 0.95270 0.95798 0.99804 Alpha virt. eigenvalues -- 1.04393 1.07446 1.09901 1.12511 1.15946 Alpha virt. eigenvalues -- 1.18570 1.20361 1.24451 1.25182 1.28710 Alpha virt. eigenvalues -- 1.36651 1.37523 1.43014 1.45284 1.46486 Alpha virt. eigenvalues -- 1.52168 1.52183 1.61261 1.61895 1.63150 Alpha virt. eigenvalues -- 1.63751 1.64343 1.68295 1.70679 1.71444 Alpha virt. eigenvalues -- 1.74743 1.76993 1.77654 1.79037 1.83584 Alpha virt. eigenvalues -- 1.86626 1.87975 1.89610 1.89941 1.92396 Alpha virt. eigenvalues -- 1.95559 1.96098 1.96217 1.97197 1.97362 Alpha virt. eigenvalues -- 2.00423 2.01761 2.04343 2.04711 2.06655 Alpha virt. eigenvalues -- 2.09430 2.11721 2.12009 2.17459 2.19236 Alpha virt. eigenvalues -- 2.21709 2.23104 2.24029 2.27506 2.29314 Alpha virt. eigenvalues -- 2.31991 2.34467 2.35502 2.35721 2.37541 Alpha virt. eigenvalues -- 2.40446 2.41225 2.44529 2.44856 2.47514 Alpha virt. eigenvalues -- 2.48839 2.48941 2.52982 2.55298 2.55300 Alpha virt. eigenvalues -- 2.58020 2.59802 2.60381 2.62419 2.63495 Alpha virt. eigenvalues -- 2.64541 2.66933 2.71446 2.72971 2.73638 Alpha virt. eigenvalues -- 2.76348 2.77591 2.78019 2.79170 2.80533 Alpha virt. eigenvalues -- 2.83734 2.83790 2.89846 2.91973 2.92613 Alpha virt. eigenvalues -- 2.94271 2.96856 3.01814 3.02580 3.09964 Alpha virt. eigenvalues -- 3.23783 3.24200 3.26779 3.28062 3.32418 Alpha virt. eigenvalues -- 3.36587 3.40755 3.42089 3.43592 3.43806 Alpha virt. eigenvalues -- 3.46301 3.54864 3.68315 4.06983 4.30835 Alpha virt. eigenvalues -- 4.32064 4.40422 4.46226 4.56289 4.61655 Alpha virt. eigenvalues -- 4.71131 4.78723 4.85252 5.18241 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.897288 0.378763 0.656934 -0.045777 0.358997 -0.036534 2 H 0.378763 0.624985 -0.045777 -0.007261 -0.041203 -0.006248 3 C 0.656934 -0.045777 4.897288 0.378763 -0.048446 0.006468 4 H -0.045777 -0.007261 0.378763 0.624985 0.005271 -0.000142 5 C 0.358997 -0.041203 -0.048446 0.005271 5.048901 0.379802 6 H -0.036534 -0.006248 0.006468 -0.000142 0.379802 0.639426 7 C -0.030040 -0.000059 -0.032248 0.002771 -0.045523 0.005417 8 H 0.001049 0.000019 0.005070 -0.000182 0.001109 -0.000165 9 H 0.002200 -0.000010 -0.004839 0.000565 0.001554 -0.000139 10 C -0.032248 0.002771 -0.030040 -0.000059 0.328234 -0.035507 11 H -0.004839 0.000565 0.002200 -0.000010 -0.025167 -0.003025 12 H 0.005070 -0.000182 0.001049 0.000019 -0.035409 -0.002121 13 C -0.048446 0.005271 0.358997 -0.041203 0.006712 0.000027 14 H 0.006468 -0.000142 -0.036534 -0.006248 0.000027 0.000000 15 C -0.028178 0.000113 -0.028226 0.002052 -0.049706 0.005620 16 H 0.000918 0.000019 0.005933 -0.000182 0.002703 -0.000200 17 C -0.028226 0.002052 -0.028178 0.000113 0.340991 -0.036909 18 H 0.005933 -0.000182 0.000918 0.000019 -0.063475 -0.004413 19 O -0.000905 -0.000026 0.005528 0.000161 0.000160 -0.000067 20 O 0.005528 0.000161 -0.000905 -0.000026 -0.050362 0.000291 21 C 0.000887 -0.000091 0.000887 -0.000091 0.000203 -0.000354 22 H 0.001414 0.000338 0.001414 0.000338 0.002625 0.000095 23 H 0.000354 -0.000003 0.000354 -0.000003 -0.000425 -0.000004 7 8 9 10 11 12 1 C -0.030040 0.001049 0.002200 -0.032248 -0.004839 0.005070 2 H -0.000059 0.000019 -0.000010 0.002771 0.000565 -0.000182 3 C -0.032248 0.005070 -0.004839 -0.030040 0.002200 0.001049 4 H 0.002771 -0.000182 0.000565 -0.000059 -0.000010 0.000019 5 C -0.045523 0.001109 0.001554 0.328234 -0.025167 -0.035409 6 H 0.005417 -0.000165 -0.000139 -0.035507 -0.003025 -0.002121 7 C 5.002836 0.369310 0.375634 0.353444 -0.030837 -0.032464 8 H 0.369310 0.641254 -0.037592 -0.032464 0.004504 -0.010264 9 H 0.375634 -0.037592 0.620829 -0.030837 -0.011496 0.004504 10 C 0.353444 -0.032464 -0.030837 5.002836 0.375634 0.369310 11 H -0.030837 0.004504 -0.011496 0.375634 0.620829 -0.037592 12 H -0.032464 -0.010264 0.004504 0.369310 -0.037592 0.641254 13 C 0.328234 -0.035409 -0.025167 -0.045523 0.001554 0.001109 14 H -0.035507 -0.002121 -0.003025 0.005417 -0.000139 -0.000165 15 C -0.034674 -0.006180 0.003676 -0.015519 0.000255 0.001464 16 H -0.001053 0.006516 -0.000221 0.000630 0.000021 -0.000434 17 C -0.015519 0.001464 0.000255 -0.034674 0.003676 -0.006180 18 H 0.000630 -0.000434 0.000021 -0.001053 -0.000221 0.006516 19 O 0.002763 0.000072 -0.000066 0.000232 0.000002 0.000001 20 O 0.000232 0.000001 0.000002 0.002763 -0.000066 0.000072 21 C -0.000023 -0.000009 0.000002 -0.000023 0.000002 -0.000009 22 H -0.000088 -0.000003 0.000001 -0.000088 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 -0.048446 0.006468 -0.028178 0.000918 -0.028226 0.005933 2 H 0.005271 -0.000142 0.000113 0.000019 0.002052 -0.000182 3 C 0.358997 -0.036534 -0.028226 0.005933 -0.028178 0.000918 4 H -0.041203 -0.006248 0.002052 -0.000182 0.000113 0.000019 5 C 0.006712 0.000027 -0.049706 0.002703 0.340991 -0.063475 6 H 0.000027 0.000000 0.005620 -0.000200 -0.036909 -0.004413 7 C 0.328234 -0.035507 -0.034674 -0.001053 -0.015519 0.000630 8 H -0.035409 -0.002121 -0.006180 0.006516 0.001464 -0.000434 9 H -0.025167 -0.003025 0.003676 -0.000221 0.000255 0.000021 10 C -0.045523 0.005417 -0.015519 0.000630 -0.034674 -0.001053 11 H 0.001554 -0.000139 0.000255 0.000021 0.003676 -0.000221 12 H 0.001109 -0.000165 0.001464 -0.000434 -0.006180 0.006516 13 C 5.048901 0.379802 0.340991 -0.063475 -0.049706 0.002703 14 H 0.379802 0.639426 -0.036909 -0.004413 0.005620 -0.000200 15 C 0.340991 -0.036909 4.845912 0.376235 0.329729 -0.034685 16 H -0.063475 -0.004413 0.376235 0.658295 -0.034685 -0.006527 17 C -0.049706 0.005620 0.329729 -0.034685 4.845912 0.376235 18 H 0.002703 -0.000200 -0.034685 -0.006527 0.376235 0.658295 19 O -0.050362 0.000291 0.238304 -0.040456 -0.035056 0.002283 20 O 0.000160 -0.000067 -0.035056 0.002283 0.238304 -0.040456 21 C 0.000203 -0.000354 -0.057644 0.006043 -0.057644 0.006043 22 H 0.002625 0.000095 0.001041 -0.000524 0.001041 -0.000524 23 H -0.000425 -0.000004 0.003086 0.000240 0.003086 0.000240 19 20 21 22 23 1 C -0.000905 0.005528 0.000887 0.001414 0.000354 2 H -0.000026 0.000161 -0.000091 0.000338 -0.000003 3 C 0.005528 -0.000905 0.000887 0.001414 0.000354 4 H 0.000161 -0.000026 -0.000091 0.000338 -0.000003 5 C 0.000160 -0.050362 0.000203 0.002625 -0.000425 6 H -0.000067 0.000291 -0.000354 0.000095 -0.000004 7 C 0.002763 0.000232 -0.000023 -0.000088 0.000014 8 H 0.000072 0.000001 -0.000009 -0.000003 0.000000 9 H -0.000066 0.000002 0.000002 0.000001 0.000000 10 C 0.000232 0.002763 -0.000023 -0.000088 0.000014 11 H 0.000002 -0.000066 0.000002 0.000001 0.000000 12 H 0.000001 0.000072 -0.000009 -0.000003 0.000000 13 C -0.050362 0.000160 0.000203 0.002625 -0.000425 14 H 0.000291 -0.000067 -0.000354 0.000095 -0.000004 15 C 0.238304 -0.035056 -0.057644 0.001041 0.003086 16 H -0.040456 0.002283 0.006043 -0.000524 0.000240 17 C -0.035056 0.238304 -0.057644 0.001041 0.003086 18 H 0.002283 -0.040456 0.006043 -0.000524 0.000240 19 O 8.269516 -0.049106 0.263915 -0.049444 -0.033439 20 O -0.049106 8.269516 0.263915 -0.049443 -0.033439 21 C 0.263915 0.263915 4.519411 0.368773 0.374317 22 H -0.049444 -0.049443 0.368773 0.704898 -0.071439 23 H -0.033439 -0.033439 0.374317 -0.071439 0.660600 Mulliken charges: 1 1 C -0.066610 2 H 0.086125 3 C -0.066610 4 H 0.086125 5 C -0.117574 6 H 0.088683 7 C -0.183249 8 H 0.094455 9 H 0.104149 10 C -0.183249 11 H 0.104149 12 H 0.094455 13 C -0.117574 14 H 0.088683 15 C 0.178300 16 H 0.092334 17 C 0.178300 18 H 0.092334 19 O -0.524299 20 O -0.524298 21 C 0.311641 22 H 0.086855 23 H 0.096875 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.019515 3 C 0.019515 5 C -0.028891 7 C 0.015355 10 C 0.015355 13 C -0.028891 15 C 0.270634 17 C 0.270634 19 O -0.524299 20 O -0.524298 21 C 0.495371 Electronic spatial extent (au): = 1342.6579 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6825 Y= 0.0000 Z= 0.0846 Tot= 1.6847 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8155 YY= -66.7487 ZZ= -62.2195 XY= 0.0000 XZ= 2.0022 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8876 YY= -1.8208 ZZ= 2.7084 XY= 0.0000 XZ= 2.0022 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.2598 YYY= 0.0000 ZZZ= -1.3476 XYY= -6.8271 XXY= 0.0000 XXZ= 3.2497 XZZ= 5.0508 YZZ= 0.0000 YYZ= 1.5612 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -893.7600 YYYY= -445.9286 ZZZZ= -350.4205 XXXY= 0.0000 XXXZ= 5.8913 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -2.2548 ZZZY= 0.0000 XXYY= -250.0944 XXZZ= -222.9317 YYZZ= -128.8315 XXYZ= 0.0000 YYXZ= -0.7198 ZZXY= 0.0000 N-N= 6.749887014697D+02 E-N=-2.515272177847D+03 KE= 4.960501626393D+02 1|1| IMPERIAL COLLEGE-CHWS-262|FOpt|RB3LYP|6-31G(d,p)|C9H12O2|YW14115| 13-Dec-2017|0||# opt=calcfc freq b3lyp/6-31g(d,p) geom=connectivity in tegral=grid=ultrafine||Title Card Required||0,1|C,-0.6267337634,-0.669 3045294,1.4864184321|H,-0.5568087241,-1.27672977,2.3837766967|C,-0.626 6467024,0.6692288156,1.4864896377|H,-0.5566426485,1.276549419,2.383912 5315|C,-0.7328272932,-1.2942885673,0.1148975659|H,-0.7138740761,-2.386 8335988,0.1489051098|C,-2.0389013642,0.7779975347,-0.5568855146|H,-2.1 042893485,1.1681270176,-1.579615853|H,-2.9026829727,1.1695634905,-0.01 30472575|C,-2.0390026244,-0.7776720187,-0.5569682749|H,-2.9028352663,- 1.1691833217,-0.0131717123|H,-2.1044413285,-1.1676841876,-1.5797401179 |C,-0.7326587955,1.2943725387,0.1150353264|H,-0.7135633474,2.386911439 1,0.1491590843|C,0.4348354456,0.776786025,-0.7620186194|H,0.3369072352 ,1.1864809219,-1.7748067084|C,0.4347340699,-0.7767607653,-0.7621016594 |H,0.3367515197,-1.1863346278,-1.7749334568|O,1.7235967813,1.143701352 5,-0.2764370375|O,1.7234478538,-1.1438962047,-0.2765604446|C,2.3425033 86,-0.0001678421,0.2783820188|H,2.2418635451,-0.0002202866,1.373812772 |H,3.4032254187,-0.0002218346,-0.0012515188||Version=EM64W-G09RevD.01| State=1-A|HF=-500.6024931|RMSD=8.691e-009|RMSF=1.614e-006|Dipole=-0.66 18149,0.0000409,0.0360203|Quadrupole=-0.6475825,-1.3537113,2.0012938,- 0.000128,1.4995413,-0.0002789|PG=C01 [X(C9H12O2)]||@ ASKING DUMB QUESTIONS IS EASIER THAN CORECTING DUMB MISTAKES. Job cpu time: 0 days 0 hours 21 minutes 38.0 seconds. File lengths (MBytes): RWF= 132 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 13 21:40:09 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) 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=101,11=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\yw14115\Desktop\yr3 com\ex2\exo\endo product 631g.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.6267337634,-0.6693045294,1.4864184321 H,0,-0.5568087241,-1.27672977,2.3837766967 C,0,-0.6266467024,0.6692288156,1.4864896377 H,0,-0.5566426485,1.276549419,2.3839125315 C,0,-0.7328272932,-1.2942885673,0.1148975659 H,0,-0.7138740761,-2.3868335988,0.1489051098 C,0,-2.0389013642,0.7779975347,-0.5568855146 H,0,-2.1042893485,1.1681270176,-1.579615853 H,0,-2.9026829727,1.1695634905,-0.0130472575 C,0,-2.0390026244,-0.7776720187,-0.5569682749 H,0,-2.9028352663,-1.1691833217,-0.0131717123 H,0,-2.1044413285,-1.1676841876,-1.5797401179 C,0,-0.7326587955,1.2943725387,0.1150353264 H,0,-0.7135633474,2.3869114391,0.1491590843 C,0,0.4348354456,0.776786025,-0.7620186194 H,0,0.3369072352,1.1864809219,-1.7748067084 C,0,0.4347340699,-0.7767607653,-0.7621016594 H,0,0.3367515197,-1.1863346278,-1.7749334568 O,0,1.7235967813,1.1437013525,-0.2764370375 O,0,1.7234478538,-1.1438962047,-0.2765604446 C,0,2.342503386,-0.0001678421,0.2783820188 H,0,2.2418635451,-0.0002202866,1.373812772 H,0,3.4032254187,-0.0002218346,-0.0012515188 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0859 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3385 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.5109 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0859 calculate D2E/DX2 analytically ! ! R5 R(3,13) 1.5109 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0932 calculate D2E/DX2 analytically ! ! R7 R(5,10) 1.557 calculate D2E/DX2 analytically ! ! R8 R(5,17) 1.5492 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.0966 calculate D2E/DX2 analytically ! ! R10 R(7,9) 1.0933 calculate D2E/DX2 analytically ! ! R11 R(7,10) 1.5557 calculate D2E/DX2 analytically ! ! R12 R(7,13) 1.557 calculate D2E/DX2 analytically ! ! R13 R(10,11) 1.0933 calculate D2E/DX2 analytically ! ! R14 R(10,12) 1.0966 calculate D2E/DX2 analytically ! ! R15 R(13,14) 1.0932 calculate D2E/DX2 analytically ! ! R16 R(13,15) 1.5492 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0969 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.5535 calculate D2E/DX2 analytically ! ! R19 R(15,19) 1.4252 calculate D2E/DX2 analytically ! ! R20 R(17,18) 1.0969 calculate D2E/DX2 analytically ! ! R21 R(17,20) 1.4252 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.414 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.414 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.1 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.097 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 124.0104 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 121.5525 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 114.437 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 124.0104 calculate D2E/DX2 analytically ! ! A5 A(1,3,13) 114.437 calculate D2E/DX2 analytically ! ! A6 A(4,3,13) 121.5525 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 112.5769 calculate D2E/DX2 analytically ! ! A8 A(1,5,10) 108.261 calculate D2E/DX2 analytically ! ! A9 A(1,5,17) 108.8295 calculate D2E/DX2 analytically ! ! A10 A(6,5,10) 111.0725 calculate D2E/DX2 analytically ! ! A11 A(6,5,17) 109.7784 calculate D2E/DX2 analytically ! ! A12 A(10,5,17) 106.0876 calculate D2E/DX2 analytically ! ! A13 A(8,7,9) 106.8229 calculate D2E/DX2 analytically ! ! A14 A(8,7,10) 110.8376 calculate D2E/DX2 analytically ! ! A15 A(8,7,13) 109.5431 calculate D2E/DX2 analytically ! ! A16 A(9,7,10) 110.9861 calculate D2E/DX2 analytically ! ! A17 A(9,7,13) 109.2316 calculate D2E/DX2 analytically ! ! A18 A(10,7,13) 109.3729 calculate D2E/DX2 analytically ! ! A19 A(5,10,7) 109.3729 calculate D2E/DX2 analytically ! ! A20 A(5,10,11) 109.2316 calculate D2E/DX2 analytically ! ! A21 A(5,10,12) 109.5431 calculate D2E/DX2 analytically ! ! A22 A(7,10,11) 110.9861 calculate D2E/DX2 analytically ! ! A23 A(7,10,12) 110.8376 calculate D2E/DX2 analytically ! ! A24 A(11,10,12) 106.8229 calculate D2E/DX2 analytically ! ! A25 A(3,13,7) 108.261 calculate D2E/DX2 analytically ! ! A26 A(3,13,14) 112.5769 calculate D2E/DX2 analytically ! ! A27 A(3,13,15) 108.8295 calculate D2E/DX2 analytically ! ! A28 A(7,13,14) 111.0725 calculate D2E/DX2 analytically ! ! A29 A(7,13,15) 106.0876 calculate D2E/DX2 analytically ! ! A30 A(14,13,15) 109.7784 calculate D2E/DX2 analytically ! ! A31 A(13,15,16) 109.308 calculate D2E/DX2 analytically ! ! A32 A(13,15,17) 109.516 calculate D2E/DX2 analytically ! ! A33 A(13,15,19) 113.7371 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 111.9285 calculate D2E/DX2 analytically ! ! A35 A(16,15,19) 107.4065 calculate D2E/DX2 analytically ! ! A36 A(17,15,19) 104.9228 calculate D2E/DX2 analytically ! ! A37 A(5,17,15) 109.516 calculate D2E/DX2 analytically ! ! A38 A(5,17,18) 109.308 calculate D2E/DX2 analytically ! ! A39 A(5,17,20) 113.7371 calculate D2E/DX2 analytically ! ! A40 A(15,17,18) 111.9285 calculate D2E/DX2 analytically ! ! A41 A(15,17,20) 104.9228 calculate D2E/DX2 analytically ! ! A42 A(18,17,20) 107.4065 calculate D2E/DX2 analytically ! ! A43 A(15,19,21) 108.7364 calculate D2E/DX2 analytically ! ! A44 A(17,20,21) 108.7365 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 107.9827 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 110.5321 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 108.8604 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 110.5321 calculate D2E/DX2 analytically ! ! A49 A(20,21,23) 108.8604 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 110.0178 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,13) 179.9637 calculate D2E/DX2 analytically ! ! D3 D(5,1,3,4) -179.9637 calculate D2E/DX2 analytically ! ! D4 D(5,1,3,13) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,6) -0.8922 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,10) 122.2852 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,17) -122.8284 calculate D2E/DX2 analytically ! ! D8 D(3,1,5,6) 179.0724 calculate D2E/DX2 analytically ! ! D9 D(3,1,5,10) -57.7501 calculate D2E/DX2 analytically ! ! D10 D(3,1,5,17) 57.1363 calculate D2E/DX2 analytically ! ! D11 D(1,3,13,7) 57.7501 calculate D2E/DX2 analytically ! ! D12 D(1,3,13,14) -179.0724 calculate D2E/DX2 analytically ! ! D13 D(1,3,13,15) -57.1363 calculate D2E/DX2 analytically ! ! D14 D(4,3,13,7) -122.2852 calculate D2E/DX2 analytically ! ! D15 D(4,3,13,14) 0.8922 calculate D2E/DX2 analytically ! ! D16 D(4,3,13,15) 122.8283 calculate D2E/DX2 analytically ! ! D17 D(1,5,10,7) 54.704 calculate D2E/DX2 analytically ! ! D18 D(1,5,10,11) -66.9467 calculate D2E/DX2 analytically ! ! D19 D(1,5,10,12) 176.3679 calculate D2E/DX2 analytically ! ! D20 D(6,5,10,7) 178.7873 calculate D2E/DX2 analytically ! ! D21 D(6,5,10,11) 57.1365 calculate D2E/DX2 analytically ! ! D22 D(6,5,10,12) -59.5488 calculate D2E/DX2 analytically ! ! D23 D(17,5,10,7) -61.9681 calculate D2E/DX2 analytically ! ! D24 D(17,5,10,11) 176.3812 calculate D2E/DX2 analytically ! ! D25 D(17,5,10,12) 59.6958 calculate D2E/DX2 analytically ! ! D26 D(1,5,17,15) -54.226 calculate D2E/DX2 analytically ! ! D27 D(1,5,17,18) -177.1825 calculate D2E/DX2 analytically ! ! D28 D(1,5,17,20) 62.7953 calculate D2E/DX2 analytically ! ! D29 D(6,5,17,15) -177.8461 calculate D2E/DX2 analytically ! ! D30 D(6,5,17,18) 59.1974 calculate D2E/DX2 analytically ! ! D31 D(6,5,17,20) -60.8248 calculate D2E/DX2 analytically ! ! D32 D(10,5,17,15) 62.0632 calculate D2E/DX2 analytically ! ! D33 D(10,5,17,18) -60.8932 calculate D2E/DX2 analytically ! ! D34 D(10,5,17,20) 179.0846 calculate D2E/DX2 analytically ! ! D35 D(8,7,10,5) 120.8801 calculate D2E/DX2 analytically ! ! D36 D(8,7,10,11) -118.5333 calculate D2E/DX2 analytically ! ! D37 D(8,7,10,12) 0.0 calculate D2E/DX2 analytically ! ! D38 D(9,7,10,5) -120.5866 calculate D2E/DX2 analytically ! ! D39 D(9,7,10,11) 0.0 calculate D2E/DX2 analytically ! ! D40 D(9,7,10,12) 118.5333 calculate D2E/DX2 analytically ! ! D41 D(13,7,10,5) 0.0 calculate D2E/DX2 analytically ! ! D42 D(13,7,10,11) 120.5866 calculate D2E/DX2 analytically ! ! D43 D(13,7,10,12) -120.8801 calculate D2E/DX2 analytically ! ! D44 D(8,7,13,3) -176.3679 calculate D2E/DX2 analytically ! ! D45 D(8,7,13,14) 59.5488 calculate D2E/DX2 analytically ! ! D46 D(8,7,13,15) -59.6958 calculate D2E/DX2 analytically ! ! D47 D(9,7,13,3) 66.9467 calculate D2E/DX2 analytically ! ! D48 D(9,7,13,14) -57.1365 calculate D2E/DX2 analytically ! ! D49 D(9,7,13,15) -176.3812 calculate D2E/DX2 analytically ! ! D50 D(10,7,13,3) -54.704 calculate D2E/DX2 analytically ! ! D51 D(10,7,13,14) -178.7873 calculate D2E/DX2 analytically ! ! D52 D(10,7,13,15) 61.9681 calculate D2E/DX2 analytically ! ! D53 D(3,13,15,16) 177.1825 calculate D2E/DX2 analytically ! ! D54 D(3,13,15,17) 54.2261 calculate D2E/DX2 analytically ! ! D55 D(3,13,15,19) -62.7953 calculate D2E/DX2 analytically ! ! D56 D(7,13,15,16) 60.8933 calculate D2E/DX2 analytically ! ! D57 D(7,13,15,17) -62.0632 calculate D2E/DX2 analytically ! ! D58 D(7,13,15,19) -179.0845 calculate D2E/DX2 analytically ! ! D59 D(14,13,15,16) -59.1974 calculate D2E/DX2 analytically ! ! D60 D(14,13,15,17) 177.8462 calculate D2E/DX2 analytically ! ! D61 D(14,13,15,19) 60.8248 calculate D2E/DX2 analytically ! ! D62 D(13,15,17,5) 0.0 calculate D2E/DX2 analytically ! ! D63 D(13,15,17,18) 121.3889 calculate D2E/DX2 analytically ! ! D64 D(13,15,17,20) -122.4418 calculate D2E/DX2 analytically ! ! D65 D(16,15,17,5) -121.389 calculate D2E/DX2 analytically ! ! D66 D(16,15,17,18) 0.0 calculate D2E/DX2 analytically ! ! D67 D(16,15,17,20) 116.1693 calculate D2E/DX2 analytically ! ! D68 D(19,15,17,5) 122.4417 calculate D2E/DX2 analytically ! ! D69 D(19,15,17,18) -116.1694 calculate D2E/DX2 analytically ! ! D70 D(19,15,17,20) 0.0 calculate D2E/DX2 analytically ! ! D71 D(13,15,19,21) 106.6707 calculate D2E/DX2 analytically ! ! D72 D(16,15,19,21) -132.2383 calculate D2E/DX2 analytically ! ! D73 D(17,15,19,21) -12.9908 calculate D2E/DX2 analytically ! ! D74 D(5,17,20,21) -106.6706 calculate D2E/DX2 analytically ! ! D75 D(15,17,20,21) 12.9909 calculate D2E/DX2 analytically ! ! D76 D(18,17,20,21) 132.2384 calculate D2E/DX2 analytically ! ! D77 D(15,19,21,20) 21.6829 calculate D2E/DX2 analytically ! ! D78 D(15,19,21,22) -99.3363 calculate D2E/DX2 analytically ! ! D79 D(15,19,21,23) 139.719 calculate D2E/DX2 analytically ! ! D80 D(17,20,21,19) -21.6829 calculate D2E/DX2 analytically ! ! D81 D(17,20,21,22) 99.3363 calculate D2E/DX2 analytically ! ! D82 D(17,20,21,23) -139.719 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 -0.626734 -0.669305 1.486418 2 1 0 -0.556809 -1.276730 2.383777 3 6 0 -0.626647 0.669229 1.486490 4 1 0 -0.556643 1.276549 2.383913 5 6 0 -0.732827 -1.294289 0.114898 6 1 0 -0.713874 -2.386834 0.148905 7 6 0 -2.038901 0.777998 -0.556886 8 1 0 -2.104289 1.168127 -1.579616 9 1 0 -2.902683 1.169563 -0.013047 10 6 0 -2.039003 -0.777672 -0.556968 11 1 0 -2.902835 -1.169183 -0.013172 12 1 0 -2.104441 -1.167684 -1.579740 13 6 0 -0.732659 1.294373 0.115035 14 1 0 -0.713563 2.386911 0.149159 15 6 0 0.434835 0.776786 -0.762019 16 1 0 0.336907 1.186481 -1.774807 17 6 0 0.434734 -0.776761 -0.762102 18 1 0 0.336752 -1.186335 -1.774933 19 8 0 1.723597 1.143701 -0.276437 20 8 0 1.723448 -1.143896 -0.276560 21 6 0 2.342503 -0.000168 0.278382 22 1 0 2.241864 -0.000220 1.373813 23 1 0 3.403225 -0.000222 -0.001252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085867 0.000000 3 C 1.338533 2.144005 0.000000 4 H 2.144005 2.553279 1.085867 0.000000 5 C 1.510937 2.275764 2.397486 3.433464 0.000000 6 H 2.178633 2.500330 3.337103 4.294223 1.093238 7 C 2.874716 3.881494 2.486298 3.330756 2.539979 8 H 3.867802 4.907189 3.439961 4.256351 3.288734 9 H 3.287823 4.151174 2.771153 3.355707 3.285607 10 C 2.486298 3.330756 2.874716 3.881494 1.557045 11 H 2.771153 3.355707 3.287823 4.151173 2.177381 12 H 3.439961 4.256351 3.867802 4.907189 2.183839 13 C 2.397486 3.433464 1.510937 2.275764 2.588661 14 H 3.337103 4.294223 2.178633 2.500330 3.681410 15 C 2.876382 3.885397 2.488795 3.336117 2.534121 16 H 3.874033 4.915277 3.439773 4.254585 3.296897 17 C 2.488796 3.336117 2.876383 3.885398 1.549246 18 H 3.439773 4.254585 3.874033 4.915277 2.174193 19 O 3.452348 4.258576 2.976017 3.506366 3.482952 20 O 2.976018 3.506367 3.452349 4.258578 2.491816 21 C 3.274670 3.803723 3.274671 3.803724 3.340529 22 H 2.947746 3.237603 2.947746 3.237604 3.479693 23 H 4.347575 4.795801 4.347575 4.795801 4.335324 6 7 8 9 10 6 H 0.000000 7 C 3.502855 0.000000 8 H 4.190320 1.096565 0.000000 9 H 4.179123 1.093253 1.758287 0.000000 10 C 2.200823 1.555670 2.199137 2.198527 0.000000 11 H 2.510078 2.198527 2.924798 2.338747 1.093253 12 H 2.531446 2.199137 2.335811 2.924798 1.096565 13 C 3.681410 1.557045 2.183839 2.177381 2.539979 14 H 4.773745 2.200823 2.531446 2.510078 3.502855 15 C 3.486804 2.482228 2.696065 3.443002 2.928867 16 H 4.192062 2.700862 2.449056 3.687686 3.314510 17 C 2.177514 2.928867 3.301145 3.935430 2.482228 18 H 2.499233 3.314509 3.397105 4.375892 2.700861 19 O 4.311248 3.790618 4.043709 4.633844 4.234091 20 O 2.768836 4.234091 4.657787 5.179056 3.790618 21 C 3.879998 4.527684 4.958935 5.381931 4.527683 22 H 3.991579 4.760060 5.383012 5.455102 4.760059 23 H 4.761194 5.525495 5.847135 6.413503 5.525495 11 12 13 14 15 11 H 0.000000 12 H 1.758287 0.000000 13 C 3.285607 3.288734 0.000000 14 H 4.179123 4.190320 1.093238 0.000000 15 C 3.935431 3.301145 1.549246 2.177514 0.000000 16 H 4.375893 3.397106 2.174193 2.499233 1.096895 17 C 3.443002 2.696065 2.534121 3.486804 1.553547 18 H 3.687685 2.449055 3.296897 4.192062 2.211212 19 O 5.179056 4.657787 2.491815 2.768836 1.425245 20 O 4.633844 4.043709 3.482953 4.311248 2.363305 21 C 5.381931 4.958934 3.340530 3.879999 2.307659 22 H 5.455101 5.383011 3.479695 3.991581 2.903595 23 H 6.413503 5.847135 4.335324 4.761195 3.161305 16 17 18 19 20 16 H 0.000000 17 C 2.211212 0.000000 18 H 2.372816 1.096895 0.000000 19 O 2.042021 2.363305 3.098048 0.000000 20 O 3.098047 1.425245 2.042021 2.287598 0.000000 21 C 3.105823 2.307658 3.105823 1.413968 1.413968 22 H 3.866642 2.903595 3.866642 2.073760 2.073760 23 H 3.735782 3.161305 3.735783 2.050717 2.050717 21 22 23 21 C 0.000000 22 H 1.100044 0.000000 23 H 1.096962 1.799879 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 -0.630748 -0.669266 1.479737 2 1 0 -0.564486 -1.276638 2.377409 3 6 0 -0.630749 0.669268 1.479736 4 1 0 -0.564487 1.276641 2.377407 5 6 0 -0.731142 -1.294331 0.107824 6 1 0 -0.712258 -2.386872 0.141969 7 6 0 -2.034569 0.777834 -0.569454 8 1 0 -2.095763 1.167904 -1.592467 9 1 0 -2.900612 1.169373 -0.029205 10 6 0 -2.034568 -0.777836 -0.569453 11 1 0 -2.900612 -1.169374 -0.029203 12 1 0 -2.095762 -1.167907 -1.592465 13 6 0 -0.731143 1.294331 0.107822 14 1 0 -0.712260 2.386873 0.141965 15 6 0 0.439993 0.776773 -0.764380 16 1 0 0.346217 1.186407 -1.777586 17 6 0 0.439993 -0.776774 -0.764379 18 1 0 0.346217 -1.186409 -1.777584 19 8 0 1.726716 1.143799 -0.273506 20 8 0 1.726717 -1.143799 -0.273506 21 6 0 2.343403 0.000000 0.283924 22 1 0 2.238245 0.000000 1.378930 23 1 0 3.405270 0.000000 0.008668 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0411019 1.1626419 1.0596642 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9887014697 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= 225 RedAO= T EigKep= 8.41D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex2\exo\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=329173426. 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) = -500.602493072 A.U. after 1 cycles NFock= 1 Conv=0.30D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 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=329008707. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 7.58D+01 3.68D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 1.59D+01 8.98D-01. 69 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 1.44D-01 6.46D-02. 69 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 3.75D-04 2.91D-03. 69 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 5.46D-07 1.09D-04. 57 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 4.98D-10 2.45D-06. 3 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 4.83D-13 9.93D-08. 2 vectors produced by pass 7 Test12= 1.05D-14 1.39D-09 XBig12= 4.42D-16 2.37D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 407 with 72 vectors. Isotropic polarizability for W= 0.000000 88.79 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.14846 -19.14845 -10.27118 -10.23801 -10.23783 Alpha occ. eigenvalues -- -10.19247 -10.19244 -10.18913 -10.18895 -10.18237 Alpha occ. eigenvalues -- -10.18151 -1.07915 -0.98873 -0.86363 -0.75205 Alpha occ. eigenvalues -- -0.75105 -0.74240 -0.63939 -0.61370 -0.59424 Alpha occ. eigenvalues -- -0.59262 -0.52814 -0.49879 -0.49680 -0.48262 Alpha occ. eigenvalues -- -0.46304 -0.43756 -0.42499 -0.40960 -0.39963 Alpha occ. eigenvalues -- -0.39236 -0.38012 -0.37731 -0.34886 -0.34464 Alpha occ. eigenvalues -- -0.32566 -0.30879 -0.30210 -0.26237 -0.25768 Alpha occ. eigenvalues -- -0.23232 Alpha virt. eigenvalues -- 0.01654 0.07617 0.09724 0.11681 0.12598 Alpha virt. eigenvalues -- 0.13929 0.14516 0.14535 0.16163 0.16320 Alpha virt. eigenvalues -- 0.16478 0.18385 0.18533 0.19498 0.20580 Alpha virt. eigenvalues -- 0.21101 0.22341 0.22813 0.23741 0.23950 Alpha virt. eigenvalues -- 0.25611 0.28253 0.31532 0.34350 0.40990 Alpha virt. eigenvalues -- 0.41250 0.47667 0.50451 0.52354 0.53028 Alpha virt. eigenvalues -- 0.53931 0.55577 0.55955 0.58072 0.59380 Alpha virt. eigenvalues -- 0.60289 0.61367 0.63376 0.63717 0.65147 Alpha virt. eigenvalues -- 0.67809 0.68372 0.69699 0.72238 0.74455 Alpha virt. eigenvalues -- 0.78936 0.79156 0.80506 0.80640 0.81951 Alpha virt. eigenvalues -- 0.82979 0.83537 0.83967 0.84307 0.85231 Alpha virt. eigenvalues -- 0.87131 0.87786 0.88196 0.90555 0.91704 Alpha virt. eigenvalues -- 0.93041 0.93923 0.95270 0.95798 0.99804 Alpha virt. eigenvalues -- 1.04393 1.07446 1.09901 1.12511 1.15946 Alpha virt. eigenvalues -- 1.18570 1.20361 1.24451 1.25182 1.28710 Alpha virt. eigenvalues -- 1.36651 1.37523 1.43014 1.45284 1.46486 Alpha virt. eigenvalues -- 1.52168 1.52183 1.61261 1.61895 1.63150 Alpha virt. eigenvalues -- 1.63751 1.64343 1.68295 1.70679 1.71444 Alpha virt. eigenvalues -- 1.74743 1.76993 1.77654 1.79037 1.83584 Alpha virt. eigenvalues -- 1.86626 1.87975 1.89610 1.89941 1.92396 Alpha virt. eigenvalues -- 1.95559 1.96098 1.96217 1.97197 1.97362 Alpha virt. eigenvalues -- 2.00423 2.01761 2.04343 2.04711 2.06655 Alpha virt. eigenvalues -- 2.09430 2.11721 2.12009 2.17459 2.19236 Alpha virt. eigenvalues -- 2.21709 2.23104 2.24029 2.27506 2.29314 Alpha virt. eigenvalues -- 2.31991 2.34467 2.35502 2.35721 2.37541 Alpha virt. eigenvalues -- 2.40446 2.41225 2.44529 2.44856 2.47514 Alpha virt. eigenvalues -- 2.48839 2.48941 2.52982 2.55298 2.55300 Alpha virt. eigenvalues -- 2.58020 2.59802 2.60381 2.62419 2.63495 Alpha virt. eigenvalues -- 2.64541 2.66933 2.71446 2.72971 2.73638 Alpha virt. eigenvalues -- 2.76348 2.77591 2.78019 2.79170 2.80533 Alpha virt. eigenvalues -- 2.83734 2.83790 2.89846 2.91973 2.92613 Alpha virt. eigenvalues -- 2.94271 2.96856 3.01814 3.02580 3.09964 Alpha virt. eigenvalues -- 3.23783 3.24200 3.26779 3.28062 3.32418 Alpha virt. eigenvalues -- 3.36587 3.40755 3.42089 3.43592 3.43806 Alpha virt. eigenvalues -- 3.46301 3.54864 3.68315 4.06983 4.30835 Alpha virt. eigenvalues -- 4.32064 4.40422 4.46226 4.56289 4.61655 Alpha virt. eigenvalues -- 4.71131 4.78723 4.85252 5.18241 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.897288 0.378763 0.656934 -0.045777 0.358997 -0.036534 2 H 0.378763 0.624985 -0.045777 -0.007261 -0.041203 -0.006248 3 C 0.656934 -0.045777 4.897288 0.378763 -0.048446 0.006468 4 H -0.045777 -0.007261 0.378763 0.624985 0.005271 -0.000142 5 C 0.358997 -0.041203 -0.048446 0.005271 5.048902 0.379802 6 H -0.036534 -0.006248 0.006468 -0.000142 0.379802 0.639426 7 C -0.030040 -0.000059 -0.032248 0.002771 -0.045523 0.005417 8 H 0.001049 0.000019 0.005070 -0.000182 0.001109 -0.000165 9 H 0.002200 -0.000010 -0.004839 0.000565 0.001554 -0.000139 10 C -0.032248 0.002771 -0.030040 -0.000059 0.328234 -0.035507 11 H -0.004839 0.000565 0.002200 -0.000010 -0.025167 -0.003025 12 H 0.005070 -0.000182 0.001049 0.000019 -0.035409 -0.002121 13 C -0.048446 0.005271 0.358996 -0.041203 0.006712 0.000027 14 H 0.006468 -0.000142 -0.036534 -0.006248 0.000027 0.000000 15 C -0.028178 0.000113 -0.028226 0.002052 -0.049706 0.005620 16 H 0.000918 0.000019 0.005933 -0.000182 0.002703 -0.000200 17 C -0.028226 0.002052 -0.028178 0.000113 0.340991 -0.036909 18 H 0.005933 -0.000182 0.000918 0.000019 -0.063475 -0.004413 19 O -0.000905 -0.000026 0.005528 0.000161 0.000160 -0.000067 20 O 0.005528 0.000161 -0.000905 -0.000026 -0.050362 0.000291 21 C 0.000887 -0.000091 0.000887 -0.000091 0.000203 -0.000354 22 H 0.001414 0.000338 0.001414 0.000338 0.002625 0.000095 23 H 0.000354 -0.000003 0.000354 -0.000003 -0.000425 -0.000004 7 8 9 10 11 12 1 C -0.030040 0.001049 0.002200 -0.032248 -0.004839 0.005070 2 H -0.000059 0.000019 -0.000010 0.002771 0.000565 -0.000182 3 C -0.032248 0.005070 -0.004839 -0.030040 0.002200 0.001049 4 H 0.002771 -0.000182 0.000565 -0.000059 -0.000010 0.000019 5 C -0.045523 0.001109 0.001554 0.328234 -0.025167 -0.035409 6 H 0.005417 -0.000165 -0.000139 -0.035507 -0.003025 -0.002121 7 C 5.002835 0.369310 0.375634 0.353444 -0.030837 -0.032464 8 H 0.369310 0.641254 -0.037592 -0.032464 0.004504 -0.010264 9 H 0.375634 -0.037592 0.620829 -0.030837 -0.011496 0.004504 10 C 0.353444 -0.032464 -0.030837 5.002835 0.375634 0.369310 11 H -0.030837 0.004504 -0.011496 0.375634 0.620829 -0.037592 12 H -0.032464 -0.010264 0.004504 0.369310 -0.037592 0.641254 13 C 0.328234 -0.035409 -0.025167 -0.045523 0.001554 0.001109 14 H -0.035507 -0.002121 -0.003025 0.005417 -0.000139 -0.000165 15 C -0.034674 -0.006180 0.003676 -0.015519 0.000255 0.001464 16 H -0.001053 0.006516 -0.000221 0.000630 0.000021 -0.000434 17 C -0.015519 0.001464 0.000255 -0.034674 0.003676 -0.006180 18 H 0.000630 -0.000434 0.000021 -0.001053 -0.000221 0.006516 19 O 0.002763 0.000072 -0.000066 0.000232 0.000002 0.000001 20 O 0.000232 0.000001 0.000002 0.002763 -0.000066 0.000072 21 C -0.000023 -0.000009 0.000002 -0.000023 0.000002 -0.000009 22 H -0.000088 -0.000003 0.000001 -0.000088 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 -0.048446 0.006468 -0.028178 0.000918 -0.028226 0.005933 2 H 0.005271 -0.000142 0.000113 0.000019 0.002052 -0.000182 3 C 0.358996 -0.036534 -0.028226 0.005933 -0.028178 0.000918 4 H -0.041203 -0.006248 0.002052 -0.000182 0.000113 0.000019 5 C 0.006712 0.000027 -0.049706 0.002703 0.340991 -0.063475 6 H 0.000027 0.000000 0.005620 -0.000200 -0.036909 -0.004413 7 C 0.328234 -0.035507 -0.034674 -0.001053 -0.015519 0.000630 8 H -0.035409 -0.002121 -0.006180 0.006516 0.001464 -0.000434 9 H -0.025167 -0.003025 0.003676 -0.000221 0.000255 0.000021 10 C -0.045523 0.005417 -0.015519 0.000630 -0.034674 -0.001053 11 H 0.001554 -0.000139 0.000255 0.000021 0.003676 -0.000221 12 H 0.001109 -0.000165 0.001464 -0.000434 -0.006180 0.006516 13 C 5.048902 0.379802 0.340991 -0.063475 -0.049706 0.002703 14 H 0.379802 0.639426 -0.036909 -0.004413 0.005620 -0.000200 15 C 0.340991 -0.036909 4.845912 0.376235 0.329729 -0.034685 16 H -0.063475 -0.004413 0.376235 0.658295 -0.034685 -0.006527 17 C -0.049706 0.005620 0.329729 -0.034685 4.845912 0.376235 18 H 0.002703 -0.000200 -0.034685 -0.006527 0.376235 0.658295 19 O -0.050362 0.000291 0.238304 -0.040456 -0.035056 0.002283 20 O 0.000160 -0.000067 -0.035056 0.002283 0.238304 -0.040456 21 C 0.000203 -0.000354 -0.057644 0.006043 -0.057644 0.006043 22 H 0.002625 0.000095 0.001041 -0.000524 0.001041 -0.000524 23 H -0.000425 -0.000004 0.003086 0.000240 0.003086 0.000240 19 20 21 22 23 1 C -0.000905 0.005528 0.000887 0.001414 0.000354 2 H -0.000026 0.000161 -0.000091 0.000338 -0.000003 3 C 0.005528 -0.000905 0.000887 0.001414 0.000354 4 H 0.000161 -0.000026 -0.000091 0.000338 -0.000003 5 C 0.000160 -0.050362 0.000203 0.002625 -0.000425 6 H -0.000067 0.000291 -0.000354 0.000095 -0.000004 7 C 0.002763 0.000232 -0.000023 -0.000088 0.000014 8 H 0.000072 0.000001 -0.000009 -0.000003 0.000000 9 H -0.000066 0.000002 0.000002 0.000001 0.000000 10 C 0.000232 0.002763 -0.000023 -0.000088 0.000014 11 H 0.000002 -0.000066 0.000002 0.000001 0.000000 12 H 0.000001 0.000072 -0.000009 -0.000003 0.000000 13 C -0.050362 0.000160 0.000203 0.002625 -0.000425 14 H 0.000291 -0.000067 -0.000354 0.000095 -0.000004 15 C 0.238304 -0.035056 -0.057644 0.001041 0.003086 16 H -0.040456 0.002283 0.006043 -0.000524 0.000240 17 C -0.035056 0.238304 -0.057644 0.001041 0.003086 18 H 0.002283 -0.040456 0.006043 -0.000524 0.000240 19 O 8.269516 -0.049106 0.263915 -0.049443 -0.033439 20 O -0.049106 8.269516 0.263915 -0.049443 -0.033439 21 C 0.263915 0.263915 4.519411 0.368773 0.374317 22 H -0.049443 -0.049443 0.368773 0.704898 -0.071439 23 H -0.033439 -0.033439 0.374317 -0.071439 0.660600 Mulliken charges: 1 1 C -0.066610 2 H 0.086125 3 C -0.066610 4 H 0.086125 5 C -0.117574 6 H 0.088683 7 C -0.183249 8 H 0.094455 9 H 0.104149 10 C -0.183249 11 H 0.104149 12 H 0.094455 13 C -0.117574 14 H 0.088683 15 C 0.178300 16 H 0.092334 17 C 0.178300 18 H 0.092334 19 O -0.524299 20 O -0.524298 21 C 0.311641 22 H 0.086855 23 H 0.096874 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.019515 3 C 0.019515 5 C -0.028891 7 C 0.015355 10 C 0.015355 13 C -0.028891 15 C 0.270634 17 C 0.270634 19 O -0.524299 20 O -0.524298 21 C 0.495371 APT charges: 1 1 C -0.037382 2 H 0.013509 3 C -0.037382 4 H 0.013509 5 C 0.046993 6 H -0.040712 7 C 0.088319 8 H -0.041044 9 H -0.039205 10 C 0.088319 11 H -0.039205 12 H -0.041044 13 C 0.046993 14 H -0.040712 15 C 0.431574 16 H -0.068008 17 C 0.431574 18 H -0.068008 19 O -0.686340 20 O -0.686340 21 C 0.831983 22 H -0.089994 23 H -0.077395 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.023874 3 C -0.023874 5 C 0.006282 7 C 0.008069 10 C 0.008069 13 C 0.006282 15 C 0.363566 17 C 0.363567 19 O -0.686340 20 O -0.686340 21 C 0.664593 Electronic spatial extent (au): = 1342.6579 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6825 Y= 0.0000 Z= 0.0846 Tot= 1.6847 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8155 YY= -66.7487 ZZ= -62.2195 XY= 0.0000 XZ= 2.0022 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8876 YY= -1.8208 ZZ= 2.7084 XY= 0.0000 XZ= 2.0022 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.2598 YYY= 0.0000 ZZZ= -1.3476 XYY= -6.8271 XXY= 0.0000 XXZ= 3.2497 XZZ= 5.0508 YZZ= 0.0000 YYZ= 1.5612 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -893.7600 YYYY= -445.9286 ZZZZ= -350.4204 XXXY= 0.0000 XXXZ= 5.8913 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -2.2548 ZZZY= 0.0000 XXYY= -250.0945 XXZZ= -222.9317 YYZZ= -128.8315 XXYZ= 0.0000 YYXZ= -0.7198 ZZXY= 0.0000 N-N= 6.749887014697D+02 E-N=-2.515272180493D+03 KE= 4.960501634108D+02 Exact polarizability: 92.523 0.000 88.035 4.593 0.000 85.805 Approx polarizability: 122.971 0.000 143.894 5.991 0.000 127.399 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 --- -6.2435 -0.0006 0.0004 0.0006 9.2062 9.6111 Low frequencies --- 81.6343 181.6769 221.3249 Diagonal vibrational polarizability: 11.7552681 3.6634172 7.3737974 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 -- 81.6342 181.6718 221.3245 Red. masses -- 4.7962 2.3113 1.8427 Frc consts -- 0.0188 0.0449 0.0532 IR Inten -- 0.0599 6.1540 0.0040 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 -0.63 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 -- 223.5591 340.7824 349.3422 Red. masses -- 4.2704 4.5493 2.4979 Frc consts -- 0.1257 0.3113 0.1796 IR Inten -- 5.9710 0.1446 0.9587 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 0.04 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 0.04 -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 0.03 0.00 0.12 0.00 -0.08 0.00 -0.01 22 1 0.26 0.00 0.06 0.00 0.02 0.00 -0.07 0.00 -0.02 23 1 -0.04 0.00 -0.19 0.00 0.32 0.00 -0.08 0.00 -0.02 7 8 9 A A A Frequencies -- 408.1426 482.8935 567.6749 Red. masses -- 4.3939 3.6623 4.1673 Frc consts -- 0.4312 0.5032 0.7912 IR Inten -- 0.3876 1.3632 1.0340 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 -0.30 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 0.30 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 0.05 8 1 -0.04 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 -0.05 11 1 0.15 0.06 0.06 0.18 0.02 0.08 0.10 -0.07 0.19 12 1 0.04 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 -0.06 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 -0.06 -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 -0.03 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 -- 640.7755 652.2724 734.3128 Red. masses -- 5.7653 4.1187 1.7768 Frc consts -- 1.3947 1.0325 0.5645 IR Inten -- 1.0400 0.0458 36.6923 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 -0.22 -0.22 0.10 -0.38 -0.09 0.10 0.65 -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 -0.22 0.22 0.10 0.38 -0.09 -0.10 0.65 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 -0.02 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 -0.11 -0.02 -0.12 -0.03 0.02 0.05 9 1 -0.09 0.09 -0.11 -0.28 -0.01 -0.19 0.10 -0.07 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 0.10 0.07 0.11 12 1 0.04 -0.03 -0.05 0.11 -0.02 0.12 -0.03 -0.02 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 -0.02 -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 0.01 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 0.01 -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 -0.01 0.00 0.00 0.00 -0.03 0.00 0.00 13 14 15 A A A Frequencies -- 743.5912 788.7339 811.4579 Red. masses -- 6.6047 2.0824 4.8008 Frc consts -- 2.1517 0.7632 1.8625 IR Inten -- 4.6725 4.7144 6.4157 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.00 0.01 -0.02 0.00 0.00 0.05 -0.04 0.08 2 1 -0.39 0.03 0.06 0.03 0.06 0.05 0.18 0.04 0.13 3 6 0.08 0.00 0.01 -0.02 0.00 0.00 -0.05 -0.04 -0.08 4 1 -0.39 -0.03 0.06 0.03 -0.06 0.05 -0.18 0.04 -0.13 5 6 -0.01 -0.05 0.02 -0.05 -0.09 0.05 -0.06 0.04 0.03 6 1 -0.12 -0.06 0.08 -0.09 -0.09 0.10 0.21 0.05 -0.10 7 6 -0.06 0.00 -0.02 -0.02 0.02 0.08 0.17 -0.05 0.05 8 1 0.00 -0.01 -0.03 0.32 -0.25 -0.05 0.06 0.03 0.09 9 1 -0.09 0.03 -0.08 -0.18 0.21 -0.32 0.30 0.05 0.18 10 6 -0.06 0.00 -0.02 -0.02 -0.02 0.08 -0.17 -0.05 -0.05 11 1 -0.09 -0.03 -0.08 -0.18 -0.21 -0.32 -0.30 0.05 -0.18 12 1 0.00 0.01 -0.03 0.32 0.25 -0.05 -0.06 0.03 -0.09 13 6 -0.01 0.05 0.02 -0.05 0.09 0.05 0.06 0.04 -0.03 14 1 -0.12 0.06 0.08 -0.09 0.09 0.10 -0.21 0.05 0.10 15 6 0.07 0.14 0.03 0.02 0.07 -0.14 -0.03 0.20 -0.09 16 1 0.00 0.01 -0.02 0.11 0.22 -0.09 -0.06 0.23 -0.09 17 6 0.07 -0.14 0.03 0.02 -0.07 -0.14 0.03 0.20 0.09 18 1 0.00 -0.01 -0.02 0.11 -0.22 -0.09 0.06 0.23 0.09 19 8 0.05 0.38 0.03 0.02 -0.03 0.02 -0.18 -0.14 -0.04 20 8 0.05 -0.38 0.03 0.02 0.03 0.02 0.18 -0.14 0.04 21 6 -0.14 0.00 -0.12 0.04 0.00 0.03 0.00 -0.03 0.00 22 1 -0.39 0.00 -0.18 0.09 0.00 0.04 0.00 0.03 0.00 23 1 -0.11 0.00 0.04 0.04 0.00 0.00 0.00 0.30 0.00 16 17 18 A A A Frequencies -- 831.4169 857.5072 862.9065 Red. masses -- 2.2255 2.7230 2.1588 Frc consts -- 0.9064 1.1797 0.9471 IR Inten -- 0.2037 4.2549 9.2455 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 0.01 2 1 -0.03 -0.03 -0.13 -0.12 0.30 0.31 0.20 0.03 0.01 3 6 0.00 -0.01 -0.10 0.02 0.04 -0.13 -0.04 0.00 0.01 4 1 -0.03 0.03 -0.13 0.12 0.30 -0.31 0.20 -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 -0.06 0.12 -0.12 0.06 -0.15 0.00 0.46 -0.03 -0.01 7 6 0.02 -0.08 0.11 0.03 0.05 0.01 -0.10 0.14 0.00 8 1 0.36 -0.35 -0.02 0.08 0.14 0.04 0.07 -0.05 -0.09 9 1 -0.04 0.24 -0.23 0.09 0.12 0.06 -0.11 0.34 -0.16 10 6 0.02 0.08 0.11 -0.03 0.05 -0.01 -0.10 -0.14 0.00 11 1 -0.04 -0.24 -0.23 -0.09 0.12 -0.06 -0.11 -0.34 -0.16 12 1 0.36 0.35 -0.02 -0.08 0.14 -0.04 0.07 0.05 -0.09 13 6 -0.03 -0.12 -0.02 -0.06 -0.15 -0.01 0.11 0.03 0.00 14 1 -0.06 -0.12 -0.12 -0.06 -0.15 0.00 0.46 0.03 -0.01 15 6 0.00 -0.07 0.07 -0.06 0.01 0.16 0.02 -0.08 0.03 16 1 -0.06 -0.15 0.05 -0.14 0.23 0.26 -0.02 -0.17 0.00 17 6 0.00 0.07 0.07 0.06 0.01 -0.16 0.02 0.08 0.03 18 1 -0.06 0.15 0.05 0.14 0.23 -0.26 -0.02 0.17 0.00 19 8 0.00 0.03 -0.01 0.03 -0.01 -0.02 -0.02 0.02 0.00 20 8 0.00 -0.03 -0.01 -0.03 -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 -0.06 0.00 -0.02 0.00 -0.01 0.00 -0.06 0.00 -0.03 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 -- 912.8847 956.9004 973.8681 Red. masses -- 2.3518 2.3616 1.3530 Frc consts -- 1.1547 1.2741 0.7560 IR Inten -- 12.0601 0.0166 1.0074 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.01 0.01 -0.04 0.15 0.11 0.00 -0.04 2 1 0.07 0.09 0.05 0.00 -0.04 0.17 -0.68 -0.05 -0.01 3 6 0.00 0.02 -0.01 0.01 0.04 0.15 -0.11 0.00 0.04 4 1 -0.07 0.09 -0.05 0.00 0.04 0.17 0.68 -0.05 0.01 5 6 0.10 -0.06 -0.03 -0.02 -0.11 -0.13 0.02 0.00 0.02 6 1 0.26 -0.06 -0.03 -0.10 -0.12 -0.41 0.07 0.00 0.05 7 6 0.04 0.02 0.12 0.01 -0.07 0.02 0.03 0.01 -0.01 8 1 0.42 0.12 0.13 -0.07 -0.30 -0.07 -0.04 0.03 0.00 9 1 -0.10 0.10 -0.16 0.00 0.00 -0.06 0.08 0.02 0.06 10 6 -0.04 0.02 -0.12 0.01 0.07 0.02 -0.03 0.01 0.01 11 1 0.10 0.10 0.16 0.00 0.00 -0.06 -0.08 0.02 -0.06 12 1 -0.42 0.12 -0.13 -0.07 0.30 -0.07 0.04 0.03 0.00 13 6 -0.10 -0.06 0.03 -0.02 0.11 -0.13 -0.02 0.00 -0.02 14 1 -0.26 -0.06 0.03 -0.10 0.12 -0.41 -0.07 0.00 -0.05 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 -0.01 0.01 0.00 20 8 -0.02 0.06 -0.01 -0.01 0.00 -0.01 0.01 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 -0.03 0.00 22 23 24 A A A Frequencies -- 994.1249 997.6772 1000.3518 Red. masses -- 3.1117 4.9095 2.1514 Frc consts -- 1.8119 2.8792 1.2685 IR Inten -- 52.2149 9.7627 3.1987 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 0.12 2 1 0.11 -0.04 -0.11 0.07 0.04 0.00 -0.15 0.17 0.26 3 6 0.02 0.02 0.06 -0.01 -0.01 -0.02 -0.06 -0.01 -0.12 4 1 -0.11 -0.04 0.11 0.07 -0.04 0.00 0.15 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 -0.18 -0.05 0.11 -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 -0.17 -0.05 0.12 -0.13 0.01 9 1 0.14 0.00 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 0.00 -0.14 0.01 -0.11 -0.01 0.22 -0.14 0.17 12 1 0.25 -0.02 0.08 -0.07 0.17 -0.05 -0.12 -0.13 -0.01 13 6 0.05 -0.05 -0.02 0.07 -0.01 0.02 0.09 0.08 0.08 14 1 0.18 -0.05 -0.11 -0.17 0.00 0.14 0.32 0.07 0.27 15 6 -0.11 0.05 0.00 0.21 0.13 0.11 -0.02 -0.02 0.01 16 1 -0.39 0.00 0.00 0.27 0.19 0.13 -0.12 -0.05 0.01 17 6 0.11 0.05 0.00 0.21 -0.13 0.11 0.02 -0.02 -0.01 18 1 0.39 0.00 0.00 0.27 -0.19 0.13 0.12 -0.05 -0.01 19 8 -0.05 0.11 -0.04 -0.05 -0.14 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 -0.15 0.00 -0.18 0.00 -0.18 0.00 -0.02 0.00 23 1 0.00 -0.37 0.00 -0.28 0.00 -0.25 0.00 -0.10 0.00 25 26 27 A A A Frequencies -- 1032.5778 1047.0651 1051.9259 Red. masses -- 3.9039 2.6936 2.4067 Frc consts -- 2.4524 1.7399 1.5691 IR Inten -- 0.7538 7.0336 9.2514 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.09 0.08 0.03 0.00 -0.01 0.01 -0.01 0.05 2 1 0.06 -0.18 0.02 -0.13 0.02 0.02 -0.04 -0.25 -0.10 3 6 0.04 -0.09 -0.08 0.03 0.00 -0.01 0.01 0.01 0.05 4 1 -0.06 -0.18 -0.02 -0.13 -0.02 0.02 -0.04 0.25 -0.10 5 6 0.10 0.21 0.05 -0.15 0.00 0.02 -0.03 0.04 -0.12 6 1 0.26 0.22 0.14 -0.15 0.00 0.06 -0.16 0.04 -0.12 7 6 0.14 -0.03 0.01 0.06 0.13 0.04 0.04 0.15 0.02 8 1 -0.05 0.01 0.04 0.17 0.37 0.12 0.05 0.05 -0.02 9 1 0.24 0.00 0.15 -0.06 -0.06 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 0.02 11 1 -0.24 0.00 -0.15 -0.06 0.06 0.01 0.21 -0.45 0.08 12 1 0.05 0.01 -0.04 0.17 -0.37 0.12 0.05 -0.05 -0.02 13 6 -0.10 0.21 -0.05 -0.15 0.00 0.02 -0.03 -0.04 -0.12 14 1 -0.26 0.22 -0.14 -0.15 0.00 0.06 -0.16 -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 0.05 0.01 -0.02 -0.02 0.00 0.02 -0.02 0.00 20 8 -0.04 0.05 -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 -0.07 0.00 -0.13 0.00 -0.07 0.05 0.00 0.01 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 -- 1105.8336 1109.2353 1136.2168 Red. masses -- 6.1643 1.7865 2.6222 Frc consts -- 4.4413 1.2951 1.9945 IR Inten -- 17.7621 0.0115 155.6463 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.03 0.01 -0.04 -0.01 0.01 0.00 0.00 2 1 0.03 -0.02 0.00 -0.01 -0.19 -0.11 -0.02 0.04 0.02 3 6 0.03 0.01 -0.03 -0.01 -0.04 0.01 0.01 0.00 0.00 4 1 -0.03 -0.02 0.00 0.01 -0.19 0.11 -0.02 -0.04 0.02 5 6 0.06 0.01 -0.02 -0.02 0.01 0.11 -0.03 0.00 0.00 6 1 0.28 0.01 -0.13 -0.16 0.02 0.45 0.22 0.00 -0.20 7 6 0.00 0.02 -0.02 -0.05 0.00 0.11 0.01 0.00 0.01 8 1 -0.05 0.07 0.00 0.25 -0.10 0.05 0.03 0.02 0.02 9 1 -0.01 -0.06 0.03 -0.17 0.13 -0.18 -0.07 -0.14 -0.03 10 6 0.00 0.02 0.02 0.05 0.00 -0.11 0.01 0.00 0.01 11 1 0.01 -0.06 -0.03 0.17 0.13 0.18 -0.07 0.14 -0.03 12 1 0.05 0.07 0.00 -0.25 -0.10 -0.05 0.03 -0.02 0.02 13 6 -0.06 0.01 0.02 0.02 0.01 -0.11 -0.03 0.00 0.00 14 1 -0.28 0.01 0.13 0.16 0.02 -0.45 0.22 0.00 -0.20 15 6 0.35 -0.03 0.17 0.00 0.03 0.06 -0.09 -0.05 -0.02 16 1 0.22 -0.26 0.08 0.00 0.14 0.10 0.00 0.22 0.09 17 6 -0.35 -0.03 -0.17 0.00 0.03 -0.06 -0.09 0.05 -0.02 18 1 -0.22 -0.26 -0.08 0.00 0.14 -0.10 0.00 -0.22 0.09 19 8 -0.17 0.07 -0.09 -0.01 0.01 -0.02 0.10 -0.05 0.10 20 8 0.17 0.07 0.09 0.01 0.01 0.02 0.10 0.05 0.10 21 6 0.00 -0.20 0.00 0.00 -0.03 0.00 -0.07 0.00 -0.23 22 1 0.00 0.31 0.00 0.00 -0.03 0.00 -0.56 0.00 -0.27 23 1 0.00 0.10 0.00 0.00 0.08 0.00 0.10 0.00 0.35 31 32 33 A A A Frequencies -- 1147.7160 1169.8082 1190.7052 Red. masses -- 1.0389 1.3328 1.8369 Frc consts -- 0.8063 1.0746 1.5344 IR Inten -- 1.8266 12.8161 122.2811 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.01 -0.01 0.01 0.00 -0.01 0.02 0.00 2 1 0.02 0.49 0.31 0.02 0.10 0.06 0.03 0.09 0.04 3 6 0.00 -0.02 -0.01 -0.01 -0.01 0.00 -0.01 -0.02 0.00 4 1 0.02 -0.49 0.31 0.02 -0.10 0.06 0.03 -0.09 0.04 5 6 0.00 0.02 0.00 0.04 0.00 0.01 0.05 0.00 0.02 6 1 -0.07 0.01 -0.30 -0.30 0.00 0.17 -0.29 0.01 0.16 7 6 -0.01 0.01 0.00 -0.01 -0.01 -0.02 -0.01 -0.02 -0.02 8 1 0.07 0.13 0.04 -0.04 -0.03 -0.03 0.04 0.06 0.01 9 1 0.05 0.09 0.03 0.16 0.24 0.08 0.12 0.18 0.06 10 6 -0.01 -0.01 0.00 -0.01 0.01 -0.02 -0.01 0.02 -0.02 11 1 0.05 -0.09 0.03 0.16 -0.24 0.08 0.12 -0.18 0.06 12 1 0.07 -0.13 0.04 -0.04 0.03 -0.03 0.04 -0.06 0.01 13 6 0.00 -0.02 0.00 0.04 0.00 0.01 0.05 0.00 0.02 14 1 -0.07 -0.01 -0.30 -0.30 0.00 0.17 -0.29 -0.01 0.16 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 -0.03 -0.19 -0.10 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 -0.03 0.19 -0.10 0.03 0.36 -0.18 19 8 -0.01 0.01 -0.01 -0.04 -0.01 0.02 0.10 -0.01 0.04 20 8 -0.01 -0.01 -0.01 -0.04 0.01 0.02 0.10 0.01 0.04 21 6 0.00 0.00 0.02 0.12 0.00 -0.06 -0.14 0.00 0.00 22 1 0.06 0.00 0.02 -0.39 0.00 -0.12 0.28 0.00 0.05 23 1 -0.02 0.00 -0.05 0.26 0.00 0.44 -0.23 0.00 -0.33 34 35 36 A A A Frequencies -- 1205.4433 1216.8415 1254.3017 Red. masses -- 1.2523 1.0653 1.2578 Frc consts -- 1.0721 0.9294 1.1659 IR Inten -- 2.9857 0.1909 0.0902 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 0.23 0.14 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 -0.23 0.14 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 0.29 0.01 0.00 -0.04 0.41 0.00 -0.15 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 -0.07 -0.31 -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 0.07 -0.31 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 0.29 -0.01 0.00 0.04 -0.41 0.00 0.15 15 6 0.00 -0.02 0.00 0.00 0.00 0.00 -0.02 0.00 0.02 16 1 0.02 0.01 0.01 0.01 -0.09 -0.04 -0.10 -0.16 -0.03 17 6 0.00 0.02 0.00 0.00 0.00 0.00 0.02 0.00 -0.02 18 1 0.02 -0.01 0.01 -0.01 -0.09 0.04 0.10 -0.16 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 0.04 0.00 0.01 0.00 -0.68 0.00 0.00 0.01 0.00 23 1 -0.03 0.00 -0.05 0.00 0.71 0.00 0.00 -0.02 0.00 37 38 39 A A A Frequencies -- 1265.2009 1276.5060 1317.5370 Red. masses -- 1.6967 1.3507 1.3853 Frc consts -- 1.6002 1.2968 1.4168 IR Inten -- 1.7110 0.8616 0.3954 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 -0.02 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 -0.02 -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 0.23 0.40 0.02 0.25 0.21 0.02 0.13 7 6 -0.01 0.01 0.04 -0.05 -0.01 -0.06 0.02 0.03 0.01 8 1 0.15 0.10 0.06 0.17 0.41 0.08 -0.14 -0.18 -0.06 9 1 -0.26 -0.31 -0.14 -0.11 -0.19 -0.02 -0.02 -0.01 -0.01 10 6 -0.01 -0.01 0.04 0.05 -0.01 0.06 -0.02 0.03 -0.01 11 1 -0.26 0.31 -0.14 0.11 -0.19 0.02 0.02 -0.01 0.01 12 1 0.15 -0.10 0.06 -0.17 0.41 -0.08 0.14 -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 0.23 -0.40 0.02 -0.25 -0.21 0.02 -0.13 15 6 -0.05 0.10 0.03 -0.01 0.00 0.00 0.03 -0.08 -0.07 16 1 0.19 -0.23 -0.13 -0.11 -0.03 0.00 -0.01 0.56 0.20 17 6 -0.05 -0.10 0.03 0.01 0.00 0.00 -0.03 -0.08 0.07 18 1 0.19 0.23 -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 0.00 0.00 0.01 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 -- 1334.6634 1348.0108 1350.7457 Red. masses -- 1.3332 1.2357 1.4632 Frc consts -- 1.3992 1.3230 1.5729 IR Inten -- 0.2601 1.9185 0.4030 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 -0.25 -0.15 0.00 0.00 0.00 0.00 0.12 0.12 3 6 0.00 0.04 -0.04 0.00 0.00 0.01 0.00 -0.03 -0.02 4 1 0.01 -0.25 0.15 0.00 0.00 0.00 0.00 0.12 -0.12 5 6 0.01 0.02 0.01 -0.03 -0.02 0.00 0.04 0.02 -0.10 6 1 -0.09 0.01 -0.24 0.24 -0.01 0.12 -0.18 0.03 0.44 7 6 -0.06 -0.07 -0.03 -0.02 -0.07 -0.01 -0.04 -0.03 -0.02 8 1 0.20 0.27 0.09 0.16 0.16 0.07 -0.02 -0.01 -0.01 9 1 0.21 0.33 0.12 0.20 0.21 0.12 0.19 0.32 0.11 10 6 0.06 -0.07 0.03 -0.02 0.07 -0.01 0.04 -0.03 0.02 11 1 -0.21 0.33 -0.12 0.20 -0.21 0.12 -0.19 0.32 -0.11 12 1 -0.20 0.27 -0.09 0.16 -0.16 0.07 0.02 -0.01 0.01 13 6 -0.01 0.02 -0.01 -0.03 0.02 0.00 -0.04 0.02 0.10 14 1 0.09 0.01 0.24 0.24 0.01 0.12 0.18 0.03 -0.44 15 6 0.00 -0.03 -0.01 -0.03 -0.02 0.01 0.05 0.02 -0.03 16 1 0.10 0.18 0.06 0.50 0.10 0.01 -0.22 -0.08 -0.05 17 6 0.00 -0.03 0.01 -0.03 0.02 0.01 -0.05 0.02 0.03 18 1 -0.10 0.18 -0.06 0.50 -0.10 0.01 0.22 -0.08 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 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 22 1 0.00 -0.10 0.00 0.00 0.00 0.00 0.00 0.10 0.00 23 1 0.00 -0.06 0.00 0.02 0.00 0.02 0.00 0.15 0.00 43 44 45 A A A Frequencies -- 1360.9872 1368.0577 1407.0008 Red. masses -- 1.2707 1.4324 1.4881 Frc consts -- 1.3867 1.5795 1.7357 IR Inten -- 0.0257 2.4198 1.4081 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 -0.03 2 1 0.02 0.31 0.18 -0.01 -0.02 -0.01 0.00 -0.02 -0.05 3 6 0.00 -0.04 0.06 0.00 0.01 0.00 0.00 0.01 -0.03 4 1 -0.02 0.31 -0.18 -0.01 0.02 -0.01 0.00 0.02 -0.05 5 6 -0.02 0.02 -0.02 -0.06 0.00 0.02 0.01 0.04 0.11 6 1 0.01 0.02 0.12 0.40 0.00 -0.13 0.01 0.03 -0.41 7 6 -0.02 -0.02 -0.01 0.00 -0.05 -0.01 0.01 0.05 -0.01 8 1 0.04 0.03 0.01 0.07 0.09 0.04 -0.16 -0.20 -0.09 9 1 0.06 0.09 0.04 0.15 0.16 0.08 -0.02 -0.07 0.02 10 6 0.02 -0.02 0.01 0.00 0.05 -0.01 0.01 -0.05 -0.01 11 1 -0.06 0.09 -0.04 0.15 -0.16 0.08 -0.02 0.07 0.02 12 1 -0.04 0.03 -0.01 0.07 -0.09 0.04 -0.16 0.20 -0.09 13 6 0.02 0.02 0.02 -0.06 0.00 0.02 0.01 -0.04 0.11 14 1 -0.01 0.02 -0.12 0.40 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 0.54 0.02 -0.02 -0.34 -0.30 -0.16 0.41 -0.18 -0.14 17 6 0.05 0.00 -0.02 0.03 -0.10 -0.01 -0.04 -0.06 0.00 18 1 -0.54 0.02 0.02 -0.34 0.30 -0.16 0.41 0.18 -0.14 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 0.03 0.00 0.01 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 -- 1421.5521 1448.2722 1501.6512 Red. masses -- 1.6465 1.2824 1.0791 Frc consts -- 1.9603 1.5847 1.4337 IR Inten -- 0.7023 9.9253 0.4170 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 -0.01 -0.01 2 1 -0.01 -0.40 -0.19 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 -0.01 0.01 4 1 0.01 -0.40 0.19 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 0.01 -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 -0.07 -0.19 -0.07 -0.01 0.02 0.01 0.43 -0.23 -0.13 9 1 0.00 -0.06 0.05 -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 0.00 -0.06 -0.05 0.02 0.00 0.03 -0.13 -0.24 -0.41 12 1 0.07 -0.19 0.07 0.01 0.02 -0.01 -0.43 -0.23 0.13 13 6 0.01 -0.04 0.09 -0.01 0.00 -0.01 -0.01 0.01 -0.01 14 1 -0.01 -0.04 -0.23 0.04 0.00 -0.01 0.01 0.01 0.01 15 6 -0.04 0.03 0.01 0.05 0.02 0.01 0.01 0.00 0.00 16 1 0.34 -0.17 -0.10 -0.20 -0.08 -0.01 -0.05 0.02 0.01 17 6 0.04 0.03 -0.01 -0.05 0.02 -0.01 -0.01 0.00 0.00 18 1 -0.34 -0.17 0.10 0.20 -0.08 0.01 0.05 0.02 -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 -0.61 0.00 0.00 -0.01 0.00 49 50 51 A A A Frequencies -- 1520.8515 1565.2928 1690.7994 Red. masses -- 1.0949 1.0959 5.7651 Frc consts -- 1.4920 1.5820 9.7105 IR Inten -- 3.4663 3.7201 1.2431 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.46 0.06 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 0.00 0.00 0.00 -0.46 0.06 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 0.02 0.00 0.05 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 0.02 0.00 0.05 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 0.02 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 0.02 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 -0.15 0.00 -0.69 -0.01 0.00 -0.04 52 53 54 A A A Frequencies -- 3002.3813 3037.2034 3042.6378 Red. masses -- 1.0613 1.0849 1.0682 Frc consts -- 5.6366 5.8965 5.8264 IR Inten -- 106.8318 3.0364 31.0121 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 0.03 0.00 0.00 0.06 0.00 7 6 0.00 0.00 0.00 0.01 -0.01 0.01 -0.02 0.02 -0.04 8 1 0.00 0.00 0.00 -0.01 0.07 -0.20 0.03 -0.21 0.58 9 1 0.00 0.00 0.00 -0.06 0.02 0.04 0.20 -0.08 -0.14 10 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.02 0.02 0.04 11 1 0.00 0.00 0.00 0.06 0.02 -0.04 -0.20 -0.08 0.14 12 1 0.00 0.00 0.00 0.01 0.07 0.20 -0.03 -0.21 -0.58 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 0.03 0.00 0.00 0.06 0.00 15 6 0.00 0.00 0.00 0.00 0.02 -0.05 0.00 0.01 -0.02 16 1 0.00 0.01 -0.03 0.05 -0.25 0.62 0.01 -0.08 0.20 17 6 0.00 0.00 0.00 0.00 0.02 0.05 0.00 0.01 0.02 18 1 0.00 -0.01 -0.03 -0.05 -0.25 -0.62 -0.01 -0.08 -0.20 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 -0.35 0.00 0.11 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3050.9335 3056.5891 3062.5063 Red. masses -- 1.0821 1.0726 1.1029 Frc consts -- 5.9344 5.9040 6.0944 IR Inten -- 8.5042 96.5767 87.3592 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 0.01 0.00 6 1 0.00 -0.02 0.00 0.00 -0.12 0.00 0.00 -0.06 0.00 7 6 0.01 -0.01 0.02 -0.02 0.02 -0.03 0.00 0.00 -0.01 8 1 -0.01 0.12 -0.32 0.02 -0.18 0.49 0.00 -0.03 0.10 9 1 -0.11 0.05 0.08 0.21 -0.09 -0.14 0.05 -0.02 -0.03 10 6 0.01 0.01 0.02 -0.02 -0.02 -0.03 0.00 0.00 -0.01 11 1 -0.11 -0.05 0.08 0.21 0.09 -0.14 0.05 0.02 -0.03 12 1 -0.01 -0.12 -0.32 0.02 0.18 0.49 0.00 0.03 0.10 13 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 14 1 0.00 0.02 0.00 0.00 0.12 0.00 0.00 0.06 0.00 15 6 0.00 0.02 -0.04 0.00 0.01 -0.02 0.00 0.01 -0.02 16 1 0.04 -0.22 0.54 0.02 -0.11 0.27 0.02 -0.09 0.22 17 6 0.00 -0.02 -0.04 0.00 -0.01 -0.02 0.00 -0.01 -0.02 18 1 0.04 0.22 0.54 0.02 0.11 0.27 0.02 0.09 0.22 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 0.01 -0.02 0.00 0.02 0.07 0.00 -0.05 22 1 0.01 0.00 -0.11 0.01 0.00 -0.13 -0.02 0.00 0.30 23 1 0.18 0.00 -0.05 0.28 0.00 -0.08 -0.83 0.00 0.23 58 59 60 A A A Frequencies -- 3092.7500 3096.5436 3097.8834 Red. masses -- 1.0974 1.0890 1.0885 Frc consts -- 6.1847 6.1522 6.1547 IR Inten -- 7.7642 58.8902 7.8118 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 0.03 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 -0.03 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 0.01 -0.37 0.01 -0.01 0.59 -0.02 -0.01 0.69 -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 -0.09 0.22 0.01 -0.04 0.09 0.01 -0.04 0.11 9 1 -0.43 0.19 0.27 -0.29 0.13 0.18 -0.02 0.01 0.01 10 6 -0.04 -0.01 0.04 -0.02 -0.01 0.02 0.00 0.00 -0.01 11 1 0.43 0.19 -0.27 0.29 0.13 -0.18 -0.02 -0.01 0.01 12 1 -0.02 -0.09 -0.22 -0.01 -0.04 -0.09 0.01 0.04 0.11 13 6 0.00 0.03 0.00 0.00 -0.05 0.00 0.00 0.06 0.00 14 1 -0.01 -0.37 -0.01 0.01 0.59 0.02 -0.01 -0.69 -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 0.01 -0.04 0.00 -0.04 0.09 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 0.01 0.04 0.00 0.04 0.09 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 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.01 61 62 63 A A A Frequencies -- 3112.1442 3183.3679 3205.7823 Red. masses -- 1.1011 1.0858 1.1023 Frc consts -- 6.2832 6.4830 6.6746 IR Inten -- 43.5957 6.2466 24.0042 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 0.00 0.00 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 0.00 0.00 -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 0.08 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 0.11 -0.27 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.50 -0.22 -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 0.50 0.22 -0.32 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.02 -0.11 -0.27 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 -0.08 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 -- 884.199461552.276091703.12562 X 0.99968 0.00000 0.02533 Y 0.00000 1.00000 0.00000 Z -0.02533 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) 0.09796 0.05580 0.05086 Rotational constants (GHZ): 2.04110 1.16264 1.05966 Zero-point vibrational energy 523374.2 (Joules/Mol) 125.08943 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 117.45 261.38 318.44 321.65 490.31 (Kelvin) 502.62 587.23 694.78 816.76 921.93 938.47 1056.51 1069.86 1134.81 1167.51 1196.22 1233.76 1241.53 1313.44 1376.76 1401.18 1430.32 1435.43 1439.28 1485.65 1506.49 1513.48 1591.05 1595.94 1634.76 1651.31 1683.09 1713.16 1734.36 1750.76 1804.66 1820.34 1836.61 1895.64 1920.28 1939.48 1943.42 1958.15 1968.33 2024.36 2045.29 2083.74 2160.54 2188.16 2252.10 2432.68 4319.75 4369.85 4377.67 4389.61 4397.74 4406.26 4449.77 4455.23 4457.16 4477.68 4580.15 4612.40 Zero-point correction= 0.199343 (Hartree/Particle) Thermal correction to Energy= 0.207489 Thermal correction to Enthalpy= 0.208433 Thermal correction to Gibbs Free Energy= 0.166361 Sum of electronic and zero-point Energies= -500.403150 Sum of electronic and thermal Energies= -500.395004 Sum of electronic and thermal Enthalpies= -500.394060 Sum of electronic and thermal Free Energies= -500.436132 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.201 33.929 88.548 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.237 Vibrational 128.424 27.968 18.343 Vibration 1 0.600 1.962 3.851 Vibration 2 0.630 1.865 2.311 Vibration 3 0.648 1.809 1.948 Vibration 4 0.649 1.805 1.930 Vibration 5 0.720 1.594 1.208 Vibration 6 0.727 1.577 1.169 Vibration 7 0.773 1.453 0.933 Vibration 8 0.839 1.288 0.702 Vibration 9 0.924 1.101 0.509 Q Log10(Q) Ln(Q) Total Bot 0.301548D-76 -76.520643 -176.195292 Total V=0 0.148059D+16 15.170435 34.931218 Vib (Bot) 0.747391D-90 -90.126452 -207.523825 Vib (Bot) 1 0.252212D+01 0.401765 0.925099 Vib (Bot) 2 0.110493D+01 0.043334 0.099781 Vib (Bot) 3 0.893230D+00 -0.049037 -0.112911 Vib (Bot) 4 0.883465D+00 -0.053811 -0.123904 Vib (Bot) 5 0.544609D+00 -0.263915 -0.607687 Vib (Bot) 6 0.528360D+00 -0.277070 -0.637978 Vib (Bot) 7 0.434083D+00 -0.362427 -0.834520 Vib (Bot) 8 0.345482D+00 -0.461574 -1.062814 Vib (Bot) 9 0.271738D+00 -0.565850 -1.302918 Vib (V=0) 0.366967D+02 1.564627 3.602686 Vib (V=0) 1 0.307120D+01 0.487308 1.122069 Vib (V=0) 2 0.171279D+01 0.233705 0.538126 Vib (V=0) 3 0.152365D+01 0.182885 0.421109 Vib (V=0) 4 0.151514D+01 0.180453 0.415508 Vib (V=0) 5 0.123932D+01 0.093185 0.214566 Vib (V=0) 6 0.122744D+01 0.088999 0.204928 Vib (V=0) 7 0.116214D+01 0.065258 0.150262 Vib (V=0) 8 0.110775D+01 0.044441 0.102329 Vib (V=0) 9 0.106907D+01 0.029006 0.066790 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.547305D+06 5.738229 13.212761 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000359 0.000001388 0.000000155 2 1 0.000001119 -0.000000052 -0.000000694 3 6 0.000000360 -0.000001425 0.000000177 4 1 0.000001122 0.000000069 -0.000000679 5 6 0.000001075 0.000000182 0.000000841 6 1 -0.000000187 -0.000001048 0.000000347 7 6 0.000001525 -0.000003168 0.000000881 8 1 -0.000000901 0.000000021 0.000000657 9 1 -0.000000521 -0.000000553 0.000001392 10 6 0.000001504 0.000003168 0.000000890 11 1 -0.000000511 0.000000549 0.000001390 12 1 -0.000000908 -0.000000016 0.000000660 13 6 0.000001072 -0.000000194 0.000000796 14 1 -0.000000186 0.000001070 0.000000350 15 6 -0.000002236 -0.000004461 -0.000003414 16 1 -0.000001854 0.000000651 -0.000000317 17 6 -0.000002286 0.000004468 -0.000003438 18 1 -0.000001832 -0.000000646 -0.000000309 19 8 0.000001844 -0.000000708 0.000003136 20 8 0.000001800 0.000000598 0.000003099 21 6 -0.000001797 0.000000106 -0.000000742 22 1 0.000001864 0.000000001 -0.000003747 23 1 -0.000000425 0.000000001 -0.000001430 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004468 RMS 0.000001613 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000003258 RMS 0.000000675 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 --- 0.00159 0.00352 0.00473 0.01046 0.01356 Eigenvalues --- 0.01917 0.02186 0.02583 0.02722 0.03330 Eigenvalues --- 0.03835 0.03993 0.04032 0.04166 0.04275 Eigenvalues --- 0.04514 0.04920 0.05561 0.05919 0.06278 Eigenvalues --- 0.06713 0.06726 0.07706 0.07989 0.08394 Eigenvalues --- 0.08586 0.08730 0.09482 0.09744 0.10436 Eigenvalues --- 0.10697 0.11001 0.11074 0.11404 0.12301 Eigenvalues --- 0.17029 0.17322 0.19549 0.20257 0.22014 Eigenvalues --- 0.22877 0.23926 0.24508 0.24561 0.26975 Eigenvalues --- 0.27484 0.29650 0.30101 0.31375 0.32159 Eigenvalues --- 0.32834 0.32902 0.33247 0.33487 0.33878 Eigenvalues --- 0.33944 0.34002 0.34216 0.34842 0.35939 Eigenvalues --- 0.36033 0.39901 0.53151 Angle between quadratic step and forces= 71.39 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00002282 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05199 0.00000 0.00000 0.00000 0.00000 2.05199 R2 2.52946 0.00000 0.00000 0.00000 0.00000 2.52946 R3 2.85526 0.00000 0.00000 0.00000 0.00000 2.85525 R4 2.05199 0.00000 0.00000 0.00000 0.00000 2.05199 R5 2.85526 0.00000 0.00000 0.00000 0.00000 2.85525 R6 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R7 2.94239 0.00000 0.00000 0.00000 0.00000 2.94239 R8 2.92765 0.00000 0.00000 0.00000 0.00000 2.92765 R9 2.07221 0.00000 0.00000 0.00000 0.00000 2.07221 R10 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R11 2.93979 0.00000 0.00000 -0.00001 -0.00001 2.93978 R12 2.94239 0.00000 0.00000 0.00000 0.00000 2.94239 R13 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R14 2.07221 0.00000 0.00000 0.00000 0.00000 2.07221 R15 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R16 2.92765 0.00000 0.00000 0.00000 0.00000 2.92765 R17 2.07283 0.00000 0.00000 0.00000 0.00000 2.07283 R18 2.93578 0.00000 0.00000 -0.00002 -0.00002 2.93576 R19 2.69332 0.00000 0.00000 0.00001 0.00001 2.69333 R20 2.07283 0.00000 0.00000 0.00000 0.00000 2.07283 R21 2.69332 0.00000 0.00000 0.00001 0.00001 2.69333 R22 2.67201 0.00000 0.00000 -0.00001 -0.00001 2.67201 R23 2.67201 0.00000 0.00000 -0.00001 -0.00001 2.67201 R24 2.07878 0.00000 0.00000 -0.00001 -0.00001 2.07878 R25 2.07296 0.00000 0.00000 0.00000 0.00000 2.07296 A1 2.16439 0.00000 0.00000 0.00000 0.00000 2.16440 A2 2.12149 0.00000 0.00000 0.00000 0.00000 2.12149 A3 1.99730 0.00000 0.00000 0.00000 0.00000 1.99730 A4 2.16439 0.00000 0.00000 0.00000 0.00000 2.16440 A5 1.99730 0.00000 0.00000 0.00000 0.00000 1.99730 A6 2.12149 0.00000 0.00000 0.00000 0.00000 2.12149 A7 1.96484 0.00000 0.00000 0.00000 0.00000 1.96484 A8 1.88951 0.00000 0.00000 0.00000 0.00000 1.88951 A9 1.89943 0.00000 0.00000 -0.00001 -0.00001 1.89943 A10 1.93858 0.00000 0.00000 0.00000 0.00000 1.93858 A11 1.91599 0.00000 0.00000 0.00000 0.00000 1.91600 A12 1.85158 0.00000 0.00000 0.00000 0.00000 1.85158 A13 1.86441 0.00000 0.00000 0.00000 0.00000 1.86441 A14 1.93448 0.00000 0.00000 0.00000 0.00000 1.93448 A15 1.91189 0.00000 0.00000 0.00000 0.00000 1.91189 A16 1.93707 0.00000 0.00000 -0.00001 -0.00001 1.93707 A17 1.90645 0.00000 0.00000 0.00000 0.00000 1.90645 A18 1.90892 0.00000 0.00000 0.00000 0.00000 1.90892 A19 1.90892 0.00000 0.00000 0.00000 0.00000 1.90892 A20 1.90645 0.00000 0.00000 0.00000 0.00000 1.90645 A21 1.91189 0.00000 0.00000 0.00000 0.00000 1.91189 A22 1.93707 0.00000 0.00000 -0.00001 -0.00001 1.93707 A23 1.93448 0.00000 0.00000 0.00000 0.00000 1.93448 A24 1.86441 0.00000 0.00000 0.00000 0.00000 1.86441 A25 1.88951 0.00000 0.00000 0.00000 0.00000 1.88951 A26 1.96484 0.00000 0.00000 0.00000 0.00000 1.96484 A27 1.89943 0.00000 0.00000 -0.00001 -0.00001 1.89943 A28 1.93858 0.00000 0.00000 0.00000 0.00000 1.93858 A29 1.85158 0.00000 0.00000 0.00000 0.00000 1.85158 A30 1.91599 0.00000 0.00000 0.00000 0.00000 1.91600 A31 1.90778 0.00000 0.00000 0.00000 0.00000 1.90778 A32 1.91142 0.00000 0.00000 0.00000 0.00000 1.91142 A33 1.98509 0.00000 0.00000 -0.00002 -0.00002 1.98506 A34 1.95352 0.00000 0.00000 0.00001 0.00001 1.95353 A35 1.87460 0.00000 0.00000 0.00001 0.00001 1.87461 A36 1.83125 0.00000 0.00000 0.00000 0.00000 1.83125 A37 1.91142 0.00000 0.00000 0.00000 0.00000 1.91142 A38 1.90778 0.00000 0.00000 0.00000 0.00000 1.90778 A39 1.98509 0.00000 0.00000 -0.00003 -0.00003 1.98506 A40 1.95352 0.00000 0.00000 0.00001 0.00001 1.95353 A41 1.83125 0.00000 0.00000 0.00000 0.00000 1.83125 A42 1.87460 0.00000 0.00000 0.00001 0.00001 1.87461 A43 1.89781 0.00000 0.00000 0.00001 0.00001 1.89782 A44 1.89781 0.00000 0.00000 0.00001 0.00001 1.89782 A45 1.88465 0.00000 0.00000 0.00001 0.00001 1.88467 A46 1.92915 0.00000 0.00000 0.00000 0.00000 1.92915 A47 1.89997 0.00000 0.00000 0.00000 0.00000 1.89997 A48 1.92915 0.00000 0.00000 0.00000 0.00000 1.92915 A49 1.89997 0.00000 0.00000 0.00000 0.00000 1.89997 A50 1.92017 0.00000 0.00000 -0.00001 -0.00001 1.92016 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14096 0.00000 0.00000 -0.00001 -0.00001 3.14095 D3 -3.14096 0.00000 0.00000 0.00001 0.00001 -3.14095 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.01557 0.00000 0.00000 0.00001 0.00001 -0.01556 D6 2.13428 0.00000 0.00000 0.00001 0.00001 2.13429 D7 -2.14376 0.00000 0.00000 0.00001 0.00001 -2.14375 D8 3.12540 0.00000 0.00000 0.00000 0.00000 3.12540 D9 -1.00793 0.00000 0.00000 0.00000 0.00000 -1.00793 D10 0.99722 0.00000 0.00000 0.00000 0.00000 0.99722 D11 1.00793 0.00000 0.00000 0.00000 0.00000 1.00793 D12 -3.12540 0.00000 0.00000 0.00000 0.00000 -3.12540 D13 -0.99722 0.00000 0.00000 0.00000 0.00000 -0.99722 D14 -2.13428 0.00000 0.00000 -0.00001 -0.00001 -2.13429 D15 0.01557 0.00000 0.00000 -0.00001 -0.00001 0.01556 D16 2.14376 0.00000 0.00000 -0.00001 -0.00001 2.14375 D17 0.95476 0.00000 0.00000 0.00000 0.00000 0.95476 D18 -1.16844 0.00000 0.00000 0.00000 0.00000 -1.16844 D19 3.07820 0.00000 0.00000 0.00000 0.00000 3.07820 D20 3.12043 0.00000 0.00000 0.00000 0.00000 3.12043 D21 0.99722 0.00000 0.00000 0.00001 0.00001 0.99723 D22 -1.03932 0.00000 0.00000 0.00001 0.00001 -1.03932 D23 -1.08155 0.00000 0.00000 0.00000 0.00000 -1.08154 D24 3.07843 0.00000 0.00000 0.00001 0.00001 3.07844 D25 1.04189 0.00000 0.00000 0.00001 0.00001 1.04190 D26 -0.94642 0.00000 0.00000 0.00000 0.00000 -0.94642 D27 -3.09242 0.00000 0.00000 -0.00001 -0.00001 -3.09243 D28 1.09599 0.00000 0.00000 -0.00001 -0.00001 1.09597 D29 -3.10400 0.00000 0.00000 0.00000 0.00000 -3.10400 D30 1.03319 0.00000 0.00000 -0.00001 -0.00001 1.03318 D31 -1.06159 0.00000 0.00000 -0.00001 -0.00001 -1.06160 D32 1.08321 0.00000 0.00000 0.00000 0.00000 1.08320 D33 -1.06279 0.00000 0.00000 -0.00002 -0.00002 -1.06280 D34 3.12562 0.00000 0.00000 -0.00001 -0.00001 3.12560 D35 2.10976 0.00000 0.00000 0.00001 0.00001 2.10976 D36 -2.06880 0.00000 0.00000 0.00001 0.00001 -2.06879 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 -2.10463 0.00000 0.00000 0.00000 0.00000 -2.10463 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 2.06880 0.00000 0.00000 -0.00001 -0.00001 2.06879 D41 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 2.10463 0.00000 0.00000 0.00000 0.00000 2.10463 D43 -2.10976 0.00000 0.00000 -0.00001 -0.00001 -2.10976 D44 -3.07820 0.00000 0.00000 0.00000 0.00000 -3.07820 D45 1.03932 0.00000 0.00000 -0.00001 -0.00001 1.03932 D46 -1.04189 0.00000 0.00000 -0.00001 -0.00001 -1.04190 D47 1.16844 0.00000 0.00000 0.00000 0.00000 1.16844 D48 -0.99722 0.00000 0.00000 -0.00001 -0.00001 -0.99723 D49 -3.07843 0.00000 0.00000 -0.00001 -0.00001 -3.07844 D50 -0.95476 0.00000 0.00000 0.00000 0.00000 -0.95476 D51 -3.12043 0.00000 0.00000 0.00000 0.00000 -3.12043 D52 1.08155 0.00000 0.00000 0.00000 0.00000 1.08154 D53 3.09242 0.00000 0.00000 0.00001 0.00001 3.09243 D54 0.94642 0.00000 0.00000 0.00000 0.00000 0.94642 D55 -1.09598 0.00000 0.00000 0.00001 0.00001 -1.09597 D56 1.06279 0.00000 0.00000 0.00001 0.00001 1.06280 D57 -1.08321 0.00000 0.00000 0.00000 0.00000 -1.08320 D58 -3.12561 0.00000 0.00000 0.00001 0.00001 -3.12560 D59 -1.03319 0.00000 0.00000 0.00001 0.00001 -1.03318 D60 3.10400 0.00000 0.00000 0.00000 0.00000 3.10400 D61 1.06159 0.00000 0.00000 0.00001 0.00001 1.06160 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 2.11864 0.00000 0.00000 0.00001 0.00001 2.11864 D64 -2.13701 0.00000 0.00000 0.00003 0.00003 -2.13699 D65 -2.11864 0.00000 0.00000 0.00000 0.00000 -2.11864 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 2.02754 0.00000 0.00000 0.00002 0.00002 2.02756 D68 2.13701 0.00000 0.00000 -0.00003 -0.00003 2.13699 D69 -2.02754 0.00000 0.00000 -0.00002 -0.00002 -2.02756 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 1.86176 0.00000 0.00000 0.00006 0.00006 1.86181 D72 -2.30799 0.00000 0.00000 0.00004 0.00004 -2.30795 D73 -0.22673 0.00000 0.00000 0.00006 0.00006 -0.22667 D74 -1.86175 0.00000 0.00000 -0.00006 -0.00006 -1.86181 D75 0.22673 0.00000 0.00000 -0.00006 -0.00006 0.22667 D76 2.30799 0.00000 0.00000 -0.00005 -0.00005 2.30795 D77 0.37844 0.00000 0.00000 -0.00011 -0.00011 0.37833 D78 -1.73375 0.00000 0.00000 -0.00011 -0.00011 -1.73386 D79 2.43856 0.00000 0.00000 -0.00010 -0.00010 2.43846 D80 -0.37844 0.00000 0.00000 0.00011 0.00011 -0.37833 D81 1.73374 0.00000 0.00000 0.00011 0.00011 1.73386 D82 -2.43856 0.00000 0.00000 0.00010 0.00010 -2.43846 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000188 0.001800 YES RMS Displacement 0.000023 0.001200 YES Predicted change in Energy=-4.152410D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0859 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3385 -DE/DX = 0.0 ! ! R3 R(1,5) 1.5109 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0859 -DE/DX = 0.0 ! ! R5 R(3,13) 1.5109 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0932 -DE/DX = 0.0 ! ! R7 R(5,10) 1.557 -DE/DX = 0.0 ! ! R8 R(5,17) 1.5492 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0966 -DE/DX = 0.0 ! ! R10 R(7,9) 1.0933 -DE/DX = 0.0 ! ! R11 R(7,10) 1.5557 -DE/DX = 0.0 ! ! R12 R(7,13) 1.557 -DE/DX = 0.0 ! ! R13 R(10,11) 1.0933 -DE/DX = 0.0 ! ! R14 R(10,12) 1.0966 -DE/DX = 0.0 ! ! R15 R(13,14) 1.0932 -DE/DX = 0.0 ! ! R16 R(13,15) 1.5492 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0969 -DE/DX = 0.0 ! ! R18 R(15,17) 1.5535 -DE/DX = 0.0 ! ! R19 R(15,19) 1.4252 -DE/DX = 0.0 ! ! R20 R(17,18) 1.0969 -DE/DX = 0.0 ! ! R21 R(17,20) 1.4252 -DE/DX = 0.0 ! ! R22 R(19,21) 1.414 -DE/DX = 0.0 ! ! R23 R(20,21) 1.414 -DE/DX = 0.0 ! ! R24 R(21,22) 1.1 -DE/DX = 0.0 ! ! R25 R(21,23) 1.097 -DE/DX = 0.0 ! ! A1 A(2,1,3) 124.0104 -DE/DX = 0.0 ! ! A2 A(2,1,5) 121.5525 -DE/DX = 0.0 ! ! A3 A(3,1,5) 114.437 -DE/DX = 0.0 ! ! A4 A(1,3,4) 124.0104 -DE/DX = 0.0 ! ! A5 A(1,3,13) 114.437 -DE/DX = 0.0 ! ! A6 A(4,3,13) 121.5525 -DE/DX = 0.0 ! ! A7 A(1,5,6) 112.5769 -DE/DX = 0.0 ! ! A8 A(1,5,10) 108.261 -DE/DX = 0.0 ! ! A9 A(1,5,17) 108.8295 -DE/DX = 0.0 ! ! A10 A(6,5,10) 111.0725 -DE/DX = 0.0 ! ! A11 A(6,5,17) 109.7784 -DE/DX = 0.0 ! ! A12 A(10,5,17) 106.0876 -DE/DX = 0.0 ! ! A13 A(8,7,9) 106.8229 -DE/DX = 0.0 ! ! A14 A(8,7,10) 110.8376 -DE/DX = 0.0 ! ! A15 A(8,7,13) 109.5431 -DE/DX = 0.0 ! ! A16 A(9,7,10) 110.9861 -DE/DX = 0.0 ! ! A17 A(9,7,13) 109.2316 -DE/DX = 0.0 ! ! A18 A(10,7,13) 109.3729 -DE/DX = 0.0 ! ! A19 A(5,10,7) 109.3729 -DE/DX = 0.0 ! ! A20 A(5,10,11) 109.2316 -DE/DX = 0.0 ! ! A21 A(5,10,12) 109.5431 -DE/DX = 0.0 ! ! A22 A(7,10,11) 110.9861 -DE/DX = 0.0 ! ! A23 A(7,10,12) 110.8376 -DE/DX = 0.0 ! ! A24 A(11,10,12) 106.8229 -DE/DX = 0.0 ! ! A25 A(3,13,7) 108.261 -DE/DX = 0.0 ! ! A26 A(3,13,14) 112.5769 -DE/DX = 0.0 ! ! A27 A(3,13,15) 108.8295 -DE/DX = 0.0 ! ! A28 A(7,13,14) 111.0725 -DE/DX = 0.0 ! ! A29 A(7,13,15) 106.0876 -DE/DX = 0.0 ! ! A30 A(14,13,15) 109.7784 -DE/DX = 0.0 ! ! A31 A(13,15,16) 109.308 -DE/DX = 0.0 ! ! A32 A(13,15,17) 109.516 -DE/DX = 0.0 ! ! A33 A(13,15,19) 113.7371 -DE/DX = 0.0 ! ! A34 A(16,15,17) 111.9285 -DE/DX = 0.0 ! ! A35 A(16,15,19) 107.4065 -DE/DX = 0.0 ! ! A36 A(17,15,19) 104.9228 -DE/DX = 0.0 ! ! A37 A(5,17,15) 109.516 -DE/DX = 0.0 ! ! A38 A(5,17,18) 109.308 -DE/DX = 0.0 ! ! A39 A(5,17,20) 113.7371 -DE/DX = 0.0 ! ! A40 A(15,17,18) 111.9285 -DE/DX = 0.0 ! ! A41 A(15,17,20) 104.9228 -DE/DX = 0.0 ! ! A42 A(18,17,20) 107.4065 -DE/DX = 0.0 ! ! A43 A(15,19,21) 108.7364 -DE/DX = 0.0 ! ! A44 A(17,20,21) 108.7365 -DE/DX = 0.0 ! ! A45 A(19,21,20) 107.9827 -DE/DX = 0.0 ! ! A46 A(19,21,22) 110.5321 -DE/DX = 0.0 ! ! A47 A(19,21,23) 108.8604 -DE/DX = 0.0 ! ! A48 A(20,21,22) 110.5321 -DE/DX = 0.0 ! ! A49 A(20,21,23) 108.8604 -DE/DX = 0.0 ! ! A50 A(22,21,23) 110.0178 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.0 -DE/DX = 0.0 ! ! D2 D(2,1,3,13) 179.9637 -DE/DX = 0.0 ! ! D3 D(5,1,3,4) -179.9637 -DE/DX = 0.0 ! ! D4 D(5,1,3,13) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) -0.8922 -DE/DX = 0.0 ! ! D6 D(2,1,5,10) 122.2852 -DE/DX = 0.0 ! ! D7 D(2,1,5,17) -122.8284 -DE/DX = 0.0 ! ! D8 D(3,1,5,6) 179.0724 -DE/DX = 0.0 ! ! D9 D(3,1,5,10) -57.7501 -DE/DX = 0.0 ! ! D10 D(3,1,5,17) 57.1363 -DE/DX = 0.0 ! ! D11 D(1,3,13,7) 57.7501 -DE/DX = 0.0 ! ! D12 D(1,3,13,14) -179.0724 -DE/DX = 0.0 ! ! D13 D(1,3,13,15) -57.1363 -DE/DX = 0.0 ! ! D14 D(4,3,13,7) -122.2852 -DE/DX = 0.0 ! ! D15 D(4,3,13,14) 0.8922 -DE/DX = 0.0 ! ! D16 D(4,3,13,15) 122.8283 -DE/DX = 0.0 ! ! D17 D(1,5,10,7) 54.704 -DE/DX = 0.0 ! ! D18 D(1,5,10,11) -66.9467 -DE/DX = 0.0 ! ! D19 D(1,5,10,12) 176.3679 -DE/DX = 0.0 ! ! D20 D(6,5,10,7) 178.7873 -DE/DX = 0.0 ! ! D21 D(6,5,10,11) 57.1365 -DE/DX = 0.0 ! ! D22 D(6,5,10,12) -59.5488 -DE/DX = 0.0 ! ! D23 D(17,5,10,7) -61.9681 -DE/DX = 0.0 ! ! D24 D(17,5,10,11) 176.3812 -DE/DX = 0.0 ! ! D25 D(17,5,10,12) 59.6958 -DE/DX = 0.0 ! ! D26 D(1,5,17,15) -54.226 -DE/DX = 0.0 ! ! D27 D(1,5,17,18) -177.1825 -DE/DX = 0.0 ! ! D28 D(1,5,17,20) 62.7953 -DE/DX = 0.0 ! ! D29 D(6,5,17,15) -177.8461 -DE/DX = 0.0 ! ! D30 D(6,5,17,18) 59.1974 -DE/DX = 0.0 ! ! D31 D(6,5,17,20) -60.8248 -DE/DX = 0.0 ! ! D32 D(10,5,17,15) 62.0632 -DE/DX = 0.0 ! ! D33 D(10,5,17,18) -60.8932 -DE/DX = 0.0 ! ! D34 D(10,5,17,20) 179.0846 -DE/DX = 0.0 ! ! D35 D(8,7,10,5) 120.8801 -DE/DX = 0.0 ! ! D36 D(8,7,10,11) -118.5333 -DE/DX = 0.0 ! ! D37 D(8,7,10,12) 0.0 -DE/DX = 0.0 ! ! D38 D(9,7,10,5) -120.5866 -DE/DX = 0.0 ! ! D39 D(9,7,10,11) 0.0 -DE/DX = 0.0 ! ! D40 D(9,7,10,12) 118.5333 -DE/DX = 0.0 ! ! D41 D(13,7,10,5) 0.0 -DE/DX = 0.0 ! ! D42 D(13,7,10,11) 120.5866 -DE/DX = 0.0 ! ! D43 D(13,7,10,12) -120.8801 -DE/DX = 0.0 ! ! D44 D(8,7,13,3) -176.3679 -DE/DX = 0.0 ! ! D45 D(8,7,13,14) 59.5488 -DE/DX = 0.0 ! ! D46 D(8,7,13,15) -59.6958 -DE/DX = 0.0 ! ! D47 D(9,7,13,3) 66.9467 -DE/DX = 0.0 ! ! D48 D(9,7,13,14) -57.1365 -DE/DX = 0.0 ! ! D49 D(9,7,13,15) -176.3812 -DE/DX = 0.0 ! ! D50 D(10,7,13,3) -54.704 -DE/DX = 0.0 ! ! D51 D(10,7,13,14) -178.7873 -DE/DX = 0.0 ! ! D52 D(10,7,13,15) 61.9681 -DE/DX = 0.0 ! ! D53 D(3,13,15,16) 177.1825 -DE/DX = 0.0 ! ! D54 D(3,13,15,17) 54.2261 -DE/DX = 0.0 ! ! D55 D(3,13,15,19) -62.7953 -DE/DX = 0.0 ! ! D56 D(7,13,15,16) 60.8933 -DE/DX = 0.0 ! ! D57 D(7,13,15,17) -62.0632 -DE/DX = 0.0 ! ! D58 D(7,13,15,19) -179.0845 -DE/DX = 0.0 ! ! D59 D(14,13,15,16) -59.1974 -DE/DX = 0.0 ! ! D60 D(14,13,15,17) 177.8462 -DE/DX = 0.0 ! ! D61 D(14,13,15,19) 60.8248 -DE/DX = 0.0 ! ! D62 D(13,15,17,5) 0.0 -DE/DX = 0.0 ! ! D63 D(13,15,17,18) 121.3889 -DE/DX = 0.0 ! ! D64 D(13,15,17,20) -122.4418 -DE/DX = 0.0 ! ! D65 D(16,15,17,5) -121.389 -DE/DX = 0.0 ! ! D66 D(16,15,17,18) 0.0 -DE/DX = 0.0 ! ! D67 D(16,15,17,20) 116.1693 -DE/DX = 0.0 ! ! D68 D(19,15,17,5) 122.4417 -DE/DX = 0.0 ! ! D69 D(19,15,17,18) -116.1694 -DE/DX = 0.0 ! ! D70 D(19,15,17,20) 0.0 -DE/DX = 0.0 ! ! D71 D(13,15,19,21) 106.6707 -DE/DX = 0.0 ! ! D72 D(16,15,19,21) -132.2383 -DE/DX = 0.0 ! ! D73 D(17,15,19,21) -12.9908 -DE/DX = 0.0 ! ! D74 D(5,17,20,21) -106.6706 -DE/DX = 0.0 ! ! D75 D(15,17,20,21) 12.9909 -DE/DX = 0.0 ! ! D76 D(18,17,20,21) 132.2384 -DE/DX = 0.0 ! ! D77 D(15,19,21,20) 21.6829 -DE/DX = 0.0 ! ! D78 D(15,19,21,22) -99.3363 -DE/DX = 0.0 ! ! D79 D(15,19,21,23) 139.719 -DE/DX = 0.0 ! ! D80 D(17,20,21,19) -21.6829 -DE/DX = 0.0 ! ! D81 D(17,20,21,22) 99.3363 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 132 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 13 21:53:06 2017.