Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12620. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 14-Nov-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\excercis e 2\endo TS PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.65043 0.77066 1.42935 C -1.06056 1.36514 0.23118 C -0.90808 -1.33756 0.31713 C -0.58471 -0.61958 1.48441 H -0.2496 1.37862 2.23585 H -0.93908 2.4348 0.0829 H -0.73444 -2.41372 0.28983 H -0.14393 -1.12686 2.33624 C -2.05173 -0.84264 -0.5415 H -2.99756 -1.22701 -0.10408 H -2.00054 -1.27544 -1.55732 C -2.1145 0.69739 -0.61526 H -3.10915 1.04034 -0.25764 H -2.0493 1.03619 -1.6661 C 2.40104 0.04761 0.34273 C 0.62814 0.6641 -0.99227 C 0.6261 -0.74887 -0.90306 H 2.21102 0.10415 1.42262 H 0.29937 1.32454 -1.76941 H 0.38097 -1.47186 -1.66337 H 3.45319 0.05056 0.03199 O 1.78093 -1.15142 -0.185 O 1.74 1.17244 -0.30222 Add virtual bond connecting atoms C16 and C2 Dist= 4.16D+00. Add virtual bond connecting atoms C17 and C3 Dist= 3.87D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.399 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3929 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0866 calculate D2E/DX2 analytically ! ! R4 R(2,6) 1.0867 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.5077 calculate D2E/DX2 analytically ! ! R6 R(2,16) 2.2 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4081 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.0904 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.5133 calculate D2E/DX2 analytically ! ! R10 R(3,17) 2.0467 calculate D2E/DX2 analytically ! ! R11 R(4,8) 1.085 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.1107 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.1054 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5431 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.1112 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.106 calculate D2E/DX2 analytically ! ! R17 R(15,18) 1.0979 calculate D2E/DX2 analytically ! ! R18 R(15,21) 1.0971 calculate D2E/DX2 analytically ! ! R19 R(15,22) 1.4494 calculate D2E/DX2 analytically ! ! R20 R(15,23) 1.4554 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.4158 calculate D2E/DX2 analytically ! ! R22 R(16,19) 1.0716 calculate D2E/DX2 analytically ! ! R23 R(16,23) 1.4039 calculate D2E/DX2 analytically ! ! R24 R(17,20) 1.0774 calculate D2E/DX2 analytically ! ! R25 R(17,22) 1.4182 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.1521 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.4013 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 120.7768 calculate D2E/DX2 analytically ! ! A4 A(1,2,6) 120.1563 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 119.8379 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 96.6525 calculate D2E/DX2 analytically ! ! A7 A(6,2,12) 115.9436 calculate D2E/DX2 analytically ! ! A8 A(6,2,16) 98.7413 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 94.7746 calculate D2E/DX2 analytically ! ! A10 A(4,3,7) 119.172 calculate D2E/DX2 analytically ! ! A11 A(4,3,9) 118.4995 calculate D2E/DX2 analytically ! ! A12 A(4,3,17) 100.1029 calculate D2E/DX2 analytically ! ! A13 A(7,3,9) 115.3979 calculate D2E/DX2 analytically ! ! A14 A(7,3,17) 98.6026 calculate D2E/DX2 analytically ! ! A15 A(9,3,17) 97.7096 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 117.7323 calculate D2E/DX2 analytically ! ! A17 A(1,4,8) 121.1215 calculate D2E/DX2 analytically ! ! A18 A(3,4,8) 120.3802 calculate D2E/DX2 analytically ! ! A19 A(3,9,10) 107.874 calculate D2E/DX2 analytically ! ! A20 A(3,9,11) 111.0003 calculate D2E/DX2 analytically ! ! A21 A(3,9,12) 112.5983 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 105.4177 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 109.2421 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 110.4089 calculate D2E/DX2 analytically ! ! A25 A(2,12,9) 112.752 calculate D2E/DX2 analytically ! ! A26 A(2,12,13) 107.9592 calculate D2E/DX2 analytically ! ! A27 A(2,12,14) 110.8867 calculate D2E/DX2 analytically ! ! A28 A(9,12,13) 109.2107 calculate D2E/DX2 analytically ! ! A29 A(9,12,14) 110.4102 calculate D2E/DX2 analytically ! ! A30 A(13,12,14) 105.3074 calculate D2E/DX2 analytically ! ! A31 A(18,15,21) 116.3869 calculate D2E/DX2 analytically ! ! A32 A(18,15,22) 109.0672 calculate D2E/DX2 analytically ! ! A33 A(18,15,23) 108.5093 calculate D2E/DX2 analytically ! ! A34 A(21,15,22) 108.0234 calculate D2E/DX2 analytically ! ! A35 A(21,15,23) 107.9392 calculate D2E/DX2 analytically ! ! A36 A(22,15,23) 106.4806 calculate D2E/DX2 analytically ! ! A37 A(2,16,17) 106.3721 calculate D2E/DX2 analytically ! ! A38 A(2,16,19) 88.3616 calculate D2E/DX2 analytically ! ! A39 A(2,16,23) 102.6618 calculate D2E/DX2 analytically ! ! A40 A(17,16,19) 131.3279 calculate D2E/DX2 analytically ! ! A41 A(17,16,23) 109.3635 calculate D2E/DX2 analytically ! ! A42 A(19,16,23) 112.1053 calculate D2E/DX2 analytically ! ! A43 A(3,17,16) 109.0081 calculate D2E/DX2 analytically ! ! A44 A(3,17,20) 93.2766 calculate D2E/DX2 analytically ! ! A45 A(3,17,22) 103.1135 calculate D2E/DX2 analytically ! ! A46 A(16,17,20) 128.7233 calculate D2E/DX2 analytically ! ! A47 A(16,17,22) 108.301 calculate D2E/DX2 analytically ! ! A48 A(20,17,22) 110.6143 calculate D2E/DX2 analytically ! ! A49 A(15,22,17) 107.3329 calculate D2E/DX2 analytically ! ! A50 A(15,23,16) 107.319 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,6) -167.9438 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) 35.6315 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) -63.7789 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,6) 2.751 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) -153.6736 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) 106.916 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 1.3801 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,8) 171.3905 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -169.2783 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,8) 0.7321 calculate D2E/DX2 analytically ! ! D11 D(1,2,12,9) -33.1967 calculate D2E/DX2 analytically ! ! D12 D(1,2,12,13) 87.5349 calculate D2E/DX2 analytically ! ! D13 D(1,2,12,14) -157.5847 calculate D2E/DX2 analytically ! ! D14 D(6,2,12,9) 169.421 calculate D2E/DX2 analytically ! ! D15 D(6,2,12,13) -69.8474 calculate D2E/DX2 analytically ! ! D16 D(6,2,12,14) 45.033 calculate D2E/DX2 analytically ! ! D17 D(16,2,12,9) 67.2852 calculate D2E/DX2 analytically ! ! D18 D(16,2,12,13) -171.9832 calculate D2E/DX2 analytically ! ! D19 D(16,2,12,14) -57.1028 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,17) 57.6254 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,19) -169.5188 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,23) -57.221 calculate D2E/DX2 analytically ! ! D23 D(6,2,16,17) 179.6068 calculate D2E/DX2 analytically ! ! D24 D(6,2,16,19) -47.5375 calculate D2E/DX2 analytically ! ! D25 D(6,2,16,23) 64.7603 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,17) -63.1988 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,19) 69.6569 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,23) -178.0453 calculate D2E/DX2 analytically ! ! D29 D(7,3,4,1) 171.6926 calculate D2E/DX2 analytically ! ! D30 D(7,3,4,8) 1.6049 calculate D2E/DX2 analytically ! ! D31 D(9,3,4,1) -38.7622 calculate D2E/DX2 analytically ! ! D32 D(9,3,4,8) 151.15 calculate D2E/DX2 analytically ! ! D33 D(17,3,4,1) 65.8215 calculate D2E/DX2 analytically ! ! D34 D(17,3,4,8) -104.2662 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,10) -83.0712 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,11) 161.9044 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,12) 37.546 calculate D2E/DX2 analytically ! ! D38 D(7,3,9,10) 67.5935 calculate D2E/DX2 analytically ! ! D39 D(7,3,9,11) -47.4309 calculate D2E/DX2 analytically ! ! D40 D(7,3,9,12) -171.7893 calculate D2E/DX2 analytically ! ! D41 D(17,3,9,10) 170.9712 calculate D2E/DX2 analytically ! ! D42 D(17,3,9,11) 55.9468 calculate D2E/DX2 analytically ! ! D43 D(17,3,9,12) -68.4116 calculate D2E/DX2 analytically ! ! D44 D(4,3,17,16) -56.4717 calculate D2E/DX2 analytically ! ! D45 D(4,3,17,20) 170.4935 calculate D2E/DX2 analytically ! ! D46 D(4,3,17,22) 58.4425 calculate D2E/DX2 analytically ! ! D47 D(7,3,17,16) -178.3218 calculate D2E/DX2 analytically ! ! D48 D(7,3,17,20) 48.6434 calculate D2E/DX2 analytically ! ! D49 D(7,3,17,22) -63.4076 calculate D2E/DX2 analytically ! ! D50 D(9,3,17,16) 64.406 calculate D2E/DX2 analytically ! ! D51 D(9,3,17,20) -68.6288 calculate D2E/DX2 analytically ! ! D52 D(9,3,17,22) 179.3202 calculate D2E/DX2 analytically ! ! D53 D(3,9,12,2) -2.4798 calculate D2E/DX2 analytically ! ! D54 D(3,9,12,13) -122.4933 calculate D2E/DX2 analytically ! ! D55 D(3,9,12,14) 122.1693 calculate D2E/DX2 analytically ! ! D56 D(10,9,12,2) 117.3489 calculate D2E/DX2 analytically ! ! D57 D(10,9,12,13) -2.6645 calculate D2E/DX2 analytically ! ! D58 D(10,9,12,14) -118.002 calculate D2E/DX2 analytically ! ! D59 D(11,9,12,2) -127.1632 calculate D2E/DX2 analytically ! ! D60 D(11,9,12,13) 112.8234 calculate D2E/DX2 analytically ! ! D61 D(11,9,12,14) -2.5141 calculate D2E/DX2 analytically ! ! D62 D(18,15,22,17) 105.7649 calculate D2E/DX2 analytically ! ! D63 D(21,15,22,17) -126.8655 calculate D2E/DX2 analytically ! ! D64 D(23,15,22,17) -11.1415 calculate D2E/DX2 analytically ! ! D65 D(18,15,23,16) -107.3875 calculate D2E/DX2 analytically ! ! D66 D(21,15,23,16) 125.6705 calculate D2E/DX2 analytically ! ! D67 D(22,15,23,16) 9.8898 calculate D2E/DX2 analytically ! ! D68 D(2,16,17,3) -0.7724 calculate D2E/DX2 analytically ! ! D69 D(2,16,17,20) 109.9415 calculate D2E/DX2 analytically ! ! D70 D(2,16,17,22) -112.2836 calculate D2E/DX2 analytically ! ! D71 D(19,16,17,3) -103.4032 calculate D2E/DX2 analytically ! ! D72 D(19,16,17,20) 7.3106 calculate D2E/DX2 analytically ! ! D73 D(19,16,17,22) 145.0855 calculate D2E/DX2 analytically ! ! D74 D(23,16,17,3) 109.4342 calculate D2E/DX2 analytically ! ! D75 D(23,16,17,20) -139.8519 calculate D2E/DX2 analytically ! ! D76 D(23,16,17,22) -2.077 calculate D2E/DX2 analytically ! ! D77 D(2,16,23,15) 107.7023 calculate D2E/DX2 analytically ! ! D78 D(17,16,23,15) -4.9524 calculate D2E/DX2 analytically ! ! D79 D(19,16,23,15) -158.8797 calculate D2E/DX2 analytically ! ! D80 D(3,17,22,15) -107.1394 calculate D2E/DX2 analytically ! ! D81 D(16,17,22,15) 8.2828 calculate D2E/DX2 analytically ! ! D82 D(20,17,22,15) 154.2145 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.650429 0.770661 1.429347 2 6 0 -1.060556 1.365143 0.231184 3 6 0 -0.908077 -1.337562 0.317130 4 6 0 -0.584712 -0.619576 1.484409 5 1 0 -0.249598 1.378621 2.235847 6 1 0 -0.939078 2.434798 0.082904 7 1 0 -0.734444 -2.413717 0.289830 8 1 0 -0.143926 -1.126861 2.336243 9 6 0 -2.051730 -0.842640 -0.541495 10 1 0 -2.997559 -1.227009 -0.104081 11 1 0 -2.000543 -1.275436 -1.557323 12 6 0 -2.114505 0.697391 -0.615263 13 1 0 -3.109150 1.040342 -0.257644 14 1 0 -2.049299 1.036189 -1.666097 15 6 0 2.401039 0.047614 0.342732 16 6 0 0.628142 0.664096 -0.992267 17 6 0 0.626095 -0.748868 -0.903062 18 1 0 2.211022 0.104149 1.422617 19 1 0 0.299368 1.324538 -1.769411 20 1 0 0.380972 -1.471856 -1.663371 21 1 0 3.453191 0.050555 0.031990 22 8 0 1.780930 -1.151423 -0.185004 23 8 0 1.740000 1.172439 -0.302221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399002 0.000000 3 C 2.397501 2.708367 0.000000 4 C 1.392878 2.395018 1.408052 0.000000 5 H 1.086611 2.162524 3.390091 2.160961 0.000000 6 H 2.159995 1.086695 3.779752 3.379200 2.495207 7 H 3.383167 3.793359 1.090414 2.160644 4.289975 8 H 2.163237 3.388446 2.169133 1.085012 2.509718 9 C 2.906992 2.540426 1.513317 2.511212 3.986892 10 H 3.442544 3.253250 2.134379 2.951966 4.451501 11 H 3.863874 3.324905 2.170464 3.418605 4.949542 12 C 2.515813 1.507705 2.542805 2.912609 3.474303 13 H 2.993990 2.131006 3.290823 3.487530 3.809064 14 H 3.407215 2.164601 3.297009 3.848670 4.310609 15 C 3.318883 3.705532 3.587425 3.265467 3.518713 16 C 2.740495 2.200000 2.842732 3.041834 3.420774 17 C 3.062452 2.932635 2.046732 2.680072 3.891760 18 H 2.938058 3.703085 3.609627 2.888551 2.887953 19 H 3.382447 2.419385 3.591428 3.892110 4.043066 20 H 3.956965 3.703499 2.366868 3.401095 4.871010 21 H 4.394412 4.705500 4.585720 4.343185 4.509034 22 O 3.494573 3.818424 2.741814 2.943818 4.047800 23 O 2.978910 2.857406 3.700812 3.436226 3.231532 6 7 8 9 10 6 H 0.000000 7 H 4.857241 0.000000 8 H 4.288965 2.488477 0.000000 9 C 3.517026 2.212380 3.464372 0.000000 10 H 4.204895 2.585562 3.756119 1.110704 0.000000 11 H 4.193196 2.512104 4.316128 1.105368 1.763037 12 C 2.210803 3.521754 3.990296 1.543074 2.178166 13 H 2.601863 4.227231 4.496395 2.178148 2.275283 14 H 2.499540 4.178079 4.932338 2.189688 2.908807 15 C 4.113701 3.986503 3.439524 4.626182 5.564995 16 C 2.597606 3.601853 3.857797 3.107276 4.184598 17 C 3.682068 2.458817 3.350956 2.703751 3.741371 18 H 4.141242 4.037156 2.809961 4.788027 5.588569 19 H 2.489477 4.391331 4.802318 3.425215 4.489259 20 H 4.478164 2.438493 4.048636 2.751828 3.729049 21 H 4.997923 4.865738 4.431156 5.606321 6.577451 22 O 4.509013 2.854113 3.172122 3.861569 4.779772 23 O 2.986525 4.397034 3.974601 4.300583 5.314233 11 12 13 14 15 11 H 0.000000 12 C 2.189180 0.000000 13 H 2.877673 1.111227 0.000000 14 H 2.314696 1.106024 1.762680 0.000000 15 C 4.973389 4.661556 5.630998 4.981785 0.000000 16 C 3.315276 2.768637 3.827347 2.785891 2.303353 17 C 2.757636 3.112135 4.191646 3.305508 2.310154 18 H 5.340466 4.818202 5.657205 5.344080 1.097932 19 H 3.477706 2.748118 3.739546 2.368556 3.241713 20 H 2.391953 3.468655 4.524175 3.492351 3.227059 21 H 5.833299 5.642391 6.642882 5.842292 1.097084 22 O 4.024696 4.333319 5.359290 4.652949 1.449390 23 O 4.643171 3.896264 4.851154 4.029579 1.455393 16 17 18 19 20 16 C 0.000000 17 C 1.415779 0.000000 18 H 2.941210 2.940819 0.000000 19 H 1.071554 2.270754 3.915714 0.000000 20 H 2.252502 1.077435 3.918698 2.799593 0.000000 21 H 3.066991 3.083159 1.865395 3.848984 3.824985 22 O 2.297108 1.418204 2.084679 3.291771 2.061099 23 O 1.403853 2.300699 2.082828 2.061844 3.269860 21 22 23 21 H 0.000000 22 O 2.070820 0.000000 23 O 2.074932 2.327176 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 0.650429 -0.770661 1.429347 2 6 0 1.060556 -1.365143 0.231184 3 6 0 0.908077 1.337562 0.317130 4 6 0 0.584712 0.619576 1.484409 5 1 0 0.249598 -1.378621 2.235847 6 1 0 0.939078 -2.434798 0.082904 7 1 0 0.734444 2.413717 0.289830 8 1 0 0.143926 1.126861 2.336243 9 6 0 2.051730 0.842640 -0.541495 10 1 0 2.997559 1.227009 -0.104081 11 1 0 2.000543 1.275436 -1.557323 12 6 0 2.114505 -0.697391 -0.615263 13 1 0 3.109150 -1.040342 -0.257644 14 1 0 2.049299 -1.036189 -1.666097 15 6 0 -2.401039 -0.047614 0.342732 16 6 0 -0.628142 -0.664096 -0.992267 17 6 0 -0.626095 0.748868 -0.903062 18 1 0 -2.211022 -0.104149 1.422617 19 1 0 -0.299368 -1.324538 -1.769411 20 1 0 -0.380972 1.471856 -1.663371 21 1 0 -3.453191 -0.050555 0.031990 22 8 0 -1.780930 1.151423 -0.185004 23 8 0 -1.740000 -1.172439 -0.302221 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9510475 1.0755660 0.9912360 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.7291811145 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.661037175144E-02 A.U. after 18 cycles NFock= 17 Conv=0.59D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.17D-03 Max=3.65D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.80D-04 Max=9.89D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.64D-04 Max=3.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.83D-05 Max=3.79D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=7.97D-06 Max=7.55D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.57D-06 Max=2.49D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=4.31D-07 Max=8.58D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 46 RMS=1.27D-07 Max=1.86D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 9 RMS=1.89D-08 Max=1.58D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.28D-09 Max=2.26D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16443 -1.08538 -1.05745 -0.96391 -0.95347 Alpha occ. eigenvalues -- -0.94130 -0.86606 -0.80075 -0.78494 -0.76620 Alpha occ. eigenvalues -- -0.65740 -0.63446 -0.62097 -0.60364 -0.58411 Alpha occ. eigenvalues -- -0.56777 -0.55098 -0.52752 -0.50135 -0.49925 Alpha occ. eigenvalues -- -0.49401 -0.48787 -0.46445 -0.46025 -0.44425 Alpha occ. eigenvalues -- -0.42811 -0.42419 -0.38872 -0.31276 -0.29441 Alpha virt. eigenvalues -- 0.00764 0.02418 0.06081 0.08353 0.09010 Alpha virt. eigenvalues -- 0.11438 0.14432 0.14921 0.16039 0.16638 Alpha virt. eigenvalues -- 0.17451 0.18491 0.18634 0.18801 0.19242 Alpha virt. eigenvalues -- 0.19684 0.20646 0.20860 0.21228 0.21783 Alpha virt. eigenvalues -- 0.21882 0.22755 0.23003 0.23637 0.23874 Alpha virt. eigenvalues -- 0.24079 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.158153 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.111472 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.076233 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.191308 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.858088 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867997 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.869579 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.855559 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.270665 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.857829 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.870068 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.260641 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.858786 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.870855 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.786604 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.991819 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.983041 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.873422 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.828478 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.832433 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.870957 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.436899 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.419115 Mulliken charges: 1 1 C -0.158153 2 C -0.111472 3 C -0.076233 4 C -0.191308 5 H 0.141912 6 H 0.132003 7 H 0.130421 8 H 0.144441 9 C -0.270665 10 H 0.142171 11 H 0.129932 12 C -0.260641 13 H 0.141214 14 H 0.129145 15 C 0.213396 16 C 0.008181 17 C 0.016959 18 H 0.126578 19 H 0.171522 20 H 0.167567 21 H 0.129043 22 O -0.436899 23 O -0.419115 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016241 2 C 0.020530 3 C 0.054189 4 C -0.046867 9 C 0.001438 12 C 0.009718 15 C 0.469017 16 C 0.179703 17 C 0.184525 22 O -0.436899 23 O -0.419115 APT charges: 1 1 C -0.158153 2 C -0.111472 3 C -0.076233 4 C -0.191308 5 H 0.141912 6 H 0.132003 7 H 0.130421 8 H 0.144441 9 C -0.270665 10 H 0.142171 11 H 0.129932 12 C -0.260641 13 H 0.141214 14 H 0.129145 15 C 0.213396 16 C 0.008181 17 C 0.016959 18 H 0.126578 19 H 0.171522 20 H 0.167567 21 H 0.129043 22 O -0.436899 23 O -0.419115 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.016241 2 C 0.020530 3 C 0.054189 4 C -0.046867 9 C 0.001438 12 C 0.009718 15 C 0.469017 16 C 0.179703 17 C 0.184525 22 O -0.436899 23 O -0.419115 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1566 Y= 0.0211 Z= -0.7841 Tot= 1.3975 N-N= 3.817291811145D+02 E-N=-6.873005660329D+02 KE=-3.751032369391D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 63.196 -1.164 81.615 6.217 2.044 69.548 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 0.000010858 0.000006953 0.000010392 2 6 0.011415145 -0.004791944 -0.008294232 3 6 0.011495641 0.004440600 -0.009157968 4 6 -0.000007606 -0.000006035 0.000015878 5 1 0.000001220 -0.000004089 -0.000008241 6 1 -0.000020215 0.000030179 0.000005362 7 1 -0.000012063 -0.000012552 -0.000006016 8 1 0.000002114 0.000003099 -0.000012070 9 6 -0.000051236 -0.000085225 0.000024049 10 1 0.000028210 0.000015551 0.000026084 11 1 0.000030133 0.000015889 -0.000030697 12 6 -0.000036650 0.000087978 0.000010480 13 1 0.000012432 -0.000006331 0.000005760 14 1 0.000028463 -0.000036433 -0.000005548 15 6 -0.000040511 0.000017748 -0.000020243 16 6 -0.011477501 0.004689865 0.008296904 17 6 -0.011443452 -0.004394113 0.009173247 18 1 0.000014933 0.000000344 0.000005222 19 1 0.000048493 0.000036742 -0.000042712 20 1 -0.000046086 -0.000007482 -0.000013602 21 1 0.000026683 0.000001740 0.000012677 22 8 0.000003634 0.000004849 -0.000015963 23 8 0.000017362 -0.000007333 0.000021236 ------------------------------------------------------------------- Cartesian Forces: Max 0.011495641 RMS 0.003641182 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014950352 RMS 0.001685296 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.11680 -0.00055 0.00139 0.00397 0.00489 Eigenvalues --- 0.01062 0.01205 0.01359 0.01708 0.01972 Eigenvalues --- 0.02271 0.02351 0.02481 0.02927 0.02963 Eigenvalues --- 0.03106 0.03317 0.03410 0.03852 0.04348 Eigenvalues --- 0.04516 0.04630 0.05483 0.05673 0.05906 Eigenvalues --- 0.06587 0.06679 0.06914 0.07102 0.07200 Eigenvalues --- 0.07782 0.08525 0.08906 0.09306 0.10292 Eigenvalues --- 0.10407 0.10565 0.11647 0.14520 0.19790 Eigenvalues --- 0.23719 0.24423 0.24567 0.25157 0.25202 Eigenvalues --- 0.25234 0.26271 0.26338 0.26715 0.26815 Eigenvalues --- 0.26956 0.27599 0.28285 0.31271 0.32316 Eigenvalues --- 0.32574 0.33697 0.34101 0.37985 0.42150 Eigenvalues --- 0.46130 0.50023 0.57135 Eigenvectors required to have negative eigenvalues: R10 R6 R21 R7 R2 1 0.61356 0.56968 -0.17961 -0.16731 0.15679 R1 D75 D73 D82 D79 1 -0.15423 -0.12746 0.12567 0.11209 -0.09940 RFO step: Lambda0=2.676407256D-03 Lambda=-1.90643883D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.567 Iteration 1 RMS(Cart)= 0.02925250 RMS(Int)= 0.00100870 Iteration 2 RMS(Cart)= 0.00087776 RMS(Int)= 0.00064084 Iteration 3 RMS(Cart)= 0.00000113 RMS(Int)= 0.00064084 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00064084 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64373 -0.00028 0.00000 -0.00586 -0.00587 2.63787 R2 2.63216 -0.00056 0.00000 0.01489 0.01527 2.64743 R3 2.05340 -0.00001 0.00000 -0.00151 -0.00151 2.05188 R4 2.05356 0.00003 0.00000 0.00473 0.00473 2.05828 R5 2.84915 -0.00023 0.00000 0.00616 0.00620 2.85535 R6 4.15740 -0.01457 0.00000 -0.17711 -0.17697 3.98043 R7 2.66083 -0.00024 0.00000 -0.02826 -0.02789 2.63294 R8 2.06058 0.00001 0.00000 -0.00470 -0.00470 2.05589 R9 2.85975 -0.00023 0.00000 -0.00818 -0.00798 2.85177 R10 3.86776 -0.01495 0.00000 0.19382 0.19326 4.06102 R11 2.05038 -0.00001 0.00000 0.00223 0.00223 2.05261 R12 2.09893 -0.00002 0.00000 0.00118 0.00118 2.10011 R13 2.08884 0.00002 0.00000 0.00053 0.00053 2.08937 R14 2.91599 -0.00051 0.00000 -0.00035 -0.00005 2.91594 R15 2.09991 -0.00001 0.00000 -0.00059 -0.00059 2.09932 R16 2.09008 0.00000 0.00000 -0.00057 -0.00057 2.08951 R17 2.07479 0.00000 0.00000 -0.00005 -0.00005 2.07474 R18 2.07319 0.00002 0.00000 -0.00002 -0.00002 2.07317 R19 2.73895 0.00005 0.00000 0.00753 0.00720 2.74615 R20 2.75029 0.00003 0.00000 -0.00644 -0.00683 2.74346 R21 2.67543 0.00104 0.00000 -0.01999 -0.02022 2.65522 R22 2.02494 0.00004 0.00000 0.00504 0.00504 2.02998 R23 2.65290 0.00000 0.00000 0.01793 0.01797 2.67087 R24 2.03606 0.00003 0.00000 -0.00927 -0.00927 2.02679 R25 2.68002 -0.00002 0.00000 -0.01616 -0.01590 2.66411 A1 2.06214 -0.00029 0.00000 -0.00420 -0.00394 2.05820 A2 2.10140 0.00015 0.00000 0.00476 0.00452 2.10592 A3 2.10795 0.00010 0.00000 -0.00362 -0.00381 2.10414 A4 2.09712 -0.00021 0.00000 -0.00516 -0.00508 2.09204 A5 2.09157 0.00049 0.00000 -0.00447 -0.00576 2.08580 A6 1.68690 -0.00031 0.00000 0.03106 0.03150 1.71840 A7 2.02360 -0.00023 0.00000 -0.00687 -0.00678 2.01682 A8 1.72336 0.00052 0.00000 -0.01229 -0.01256 1.71080 A9 1.65413 -0.00030 0.00000 0.02214 0.02234 1.67647 A10 2.07994 -0.00021 0.00000 0.01781 0.01629 2.09624 A11 2.06821 0.00048 0.00000 0.02269 0.02064 2.08884 A12 1.74712 -0.00026 0.00000 -0.04372 -0.04329 1.70384 A13 2.01407 -0.00022 0.00000 0.00749 0.00608 2.02015 A14 1.72094 0.00045 0.00000 -0.00926 -0.00901 1.71194 A15 1.70535 -0.00027 0.00000 -0.04022 -0.03982 1.66554 A16 2.05482 -0.00028 0.00000 0.00383 0.00451 2.05933 A17 2.11397 0.00009 0.00000 -0.01126 -0.01162 2.10234 A18 2.10103 0.00014 0.00000 0.00599 0.00563 2.10666 A19 1.88276 0.00008 0.00000 -0.00278 -0.00278 1.87998 A20 1.93732 0.00010 0.00000 0.00177 0.00153 1.93885 A21 1.96521 -0.00030 0.00000 0.00177 0.00215 1.96736 A22 1.83989 -0.00003 0.00000 -0.00108 -0.00102 1.83887 A23 1.90663 0.00031 0.00000 -0.00028 -0.00055 1.90608 A24 1.92700 -0.00013 0.00000 0.00029 0.00032 1.92732 A25 1.96789 -0.00025 0.00000 -0.00141 -0.00120 1.96669 A26 1.88424 0.00006 0.00000 -0.00197 -0.00214 1.88210 A27 1.93534 0.00011 0.00000 0.00185 0.00189 1.93723 A28 1.90609 0.00031 0.00000 0.00049 0.00036 1.90644 A29 1.92702 -0.00017 0.00000 0.00027 0.00026 1.92729 A30 1.83796 -0.00003 0.00000 0.00086 0.00090 1.83886 A31 2.03133 -0.00002 0.00000 -0.00056 -0.00059 2.03075 A32 1.90358 0.00007 0.00000 -0.00674 -0.00663 1.89695 A33 1.89384 0.00007 0.00000 0.00491 0.00511 1.89895 A34 1.88536 -0.00010 0.00000 0.00004 0.00015 1.88551 A35 1.88389 -0.00011 0.00000 0.00204 0.00205 1.88595 A36 1.85844 0.00009 0.00000 0.00048 -0.00001 1.85843 A37 1.85654 0.00072 0.00000 0.03138 0.03074 1.88729 A38 1.54220 -0.00037 0.00000 0.02121 0.02147 1.56367 A39 1.79179 -0.00028 0.00000 -0.00427 -0.00404 1.78775 A40 2.29210 -0.00001 0.00000 -0.00877 -0.00987 2.28224 A41 1.90875 -0.00016 0.00000 -0.00701 -0.00685 1.90191 A42 1.95661 0.00010 0.00000 -0.01263 -0.01315 1.94345 A43 1.90255 0.00079 0.00000 -0.02549 -0.02566 1.87689 A44 1.62798 -0.00038 0.00000 -0.07410 -0.07195 1.55603 A45 1.79967 -0.00031 0.00000 -0.01683 -0.01640 1.78328 A46 2.24664 -0.00009 0.00000 0.04750 0.04391 2.29055 A47 1.89021 -0.00017 0.00000 0.01614 0.01502 1.90523 A48 1.93058 0.00014 0.00000 0.01813 0.01453 1.94511 A49 1.87331 0.00010 0.00000 -0.00239 -0.00199 1.87133 A50 1.87307 0.00010 0.00000 -0.00224 -0.00233 1.87074 D1 -2.93117 0.00028 0.00000 -0.02850 -0.02871 -2.95989 D2 0.62189 0.00021 0.00000 0.01872 0.01868 0.64057 D3 -1.11315 0.00065 0.00000 -0.02494 -0.02525 -1.13841 D4 0.04801 -0.00001 0.00000 -0.04995 -0.05004 -0.00202 D5 -2.68211 -0.00008 0.00000 -0.00272 -0.00264 -2.68475 D6 1.86604 0.00036 0.00000 -0.04638 -0.04658 1.81946 D7 0.02409 0.00000 0.00000 -0.03010 -0.02999 -0.00590 D8 2.99133 -0.00028 0.00000 -0.03876 -0.03865 2.95268 D9 -2.95446 0.00028 0.00000 -0.00938 -0.00950 -2.96396 D10 0.01278 0.00001 0.00000 -0.01804 -0.01816 -0.00538 D11 -0.57939 -0.00022 0.00000 -0.02652 -0.02653 -0.60592 D12 1.52777 0.00006 0.00000 -0.02814 -0.02829 1.49948 D13 -2.75037 0.00012 0.00000 -0.02725 -0.02743 -2.77780 D14 2.95695 -0.00028 0.00000 0.01842 0.01852 2.97547 D15 -1.21907 -0.00001 0.00000 0.01680 0.01676 -1.20231 D16 0.78597 0.00005 0.00000 0.01770 0.01762 0.80359 D17 1.17435 -0.00067 0.00000 0.02218 0.02257 1.19692 D18 -3.00167 -0.00040 0.00000 0.02056 0.02081 -2.98086 D19 -0.99663 -0.00034 0.00000 0.02145 0.02167 -0.97496 D20 1.00575 0.00017 0.00000 -0.00665 -0.00676 0.99899 D21 -2.95866 0.00019 0.00000 -0.00074 -0.00050 -2.95916 D22 -0.99870 0.00019 0.00000 -0.00907 -0.00929 -1.00799 D23 3.13473 -0.00001 0.00000 -0.00698 -0.00709 3.12764 D24 -0.82969 0.00002 0.00000 -0.00107 -0.00083 -0.83051 D25 1.13028 0.00001 0.00000 -0.00940 -0.00962 1.12066 D26 -1.10303 -0.00022 0.00000 -0.01138 -0.01156 -1.11459 D27 1.21574 -0.00020 0.00000 -0.00547 -0.00529 1.21045 D28 -3.10748 -0.00020 0.00000 -0.01380 -0.01409 -3.12157 D29 2.99660 -0.00027 0.00000 -0.05630 -0.05685 2.93975 D30 0.02801 0.00001 0.00000 -0.04591 -0.04637 -0.01836 D31 -0.67653 -0.00024 0.00000 0.04301 0.04338 -0.63315 D32 2.63807 0.00004 0.00000 0.05341 0.05387 2.69193 D33 1.14880 -0.00057 0.00000 -0.02376 -0.02392 1.12488 D34 -1.81979 -0.00029 0.00000 -0.01337 -0.01344 -1.83323 D35 -1.44987 -0.00001 0.00000 -0.04811 -0.04849 -1.49836 D36 2.82577 -0.00007 0.00000 -0.04617 -0.04650 2.77927 D37 0.65530 0.00025 0.00000 -0.04924 -0.04972 0.60558 D38 1.17973 0.00002 0.00000 0.05040 0.05033 1.23006 D39 -0.82783 -0.00005 0.00000 0.05234 0.05233 -0.77550 D40 -2.99829 0.00027 0.00000 0.04927 0.04911 -2.94918 D41 2.98401 0.00033 0.00000 0.02085 0.02097 3.00498 D42 0.97646 0.00026 0.00000 0.02279 0.02296 0.99942 D43 -1.19401 0.00058 0.00000 0.01972 0.01974 -1.17427 D44 -0.98562 -0.00016 0.00000 -0.00945 -0.00944 -0.99506 D45 2.97567 -0.00018 0.00000 -0.01408 -0.01535 2.96032 D46 1.02001 -0.00017 0.00000 -0.00994 -0.01047 1.00955 D47 -3.11230 0.00000 0.00000 -0.01281 -0.01235 -3.12465 D48 0.84899 -0.00002 0.00000 -0.01745 -0.01825 0.83073 D49 -1.10667 -0.00001 0.00000 -0.01331 -0.01337 -1.12004 D50 1.12410 0.00019 0.00000 -0.00879 -0.00786 1.11624 D51 -1.19780 0.00017 0.00000 -0.01343 -0.01376 -1.21156 D52 3.12973 0.00018 0.00000 -0.00929 -0.00888 3.12085 D53 -0.04328 -0.00001 0.00000 0.04281 0.04259 -0.00069 D54 -2.13791 -0.00013 0.00000 0.04588 0.04581 -2.09210 D55 2.13226 -0.00019 0.00000 0.04441 0.04438 2.17664 D56 2.04813 0.00011 0.00000 0.04025 0.04009 2.08822 D57 -0.04651 -0.00002 0.00000 0.04332 0.04332 -0.00318 D58 -2.05952 -0.00007 0.00000 0.04185 0.04189 -2.01764 D59 -2.21942 0.00018 0.00000 0.03896 0.03873 -2.18069 D60 1.96914 0.00005 0.00000 0.04202 0.04196 2.01110 D61 -0.04388 0.00000 0.00000 0.04055 0.04052 -0.00336 D62 1.84595 -0.00004 0.00000 0.03096 0.03079 1.87673 D63 -2.21422 -0.00008 0.00000 0.02574 0.02572 -2.18850 D64 -0.19446 -0.00021 0.00000 0.02836 0.02817 -0.16629 D65 -1.87427 0.00003 0.00000 0.00286 0.00289 -1.87137 D66 2.19336 0.00007 0.00000 -0.00101 -0.00113 2.19223 D67 0.17261 0.00019 0.00000 -0.00229 -0.00229 0.17032 D68 -0.01348 -0.00002 0.00000 0.01173 0.01167 -0.00181 D69 1.91884 0.00015 0.00000 -0.08877 -0.09050 1.82834 D70 -1.95972 0.00003 0.00000 0.03580 0.03600 -1.92372 D71 -1.80473 -0.00020 0.00000 -0.04441 -0.04378 -1.84851 D72 0.12759 -0.00003 0.00000 -0.14491 -0.14596 -0.01836 D73 2.53222 -0.00015 0.00000 -0.02034 -0.01946 2.51276 D74 1.90999 -0.00007 0.00000 0.01887 0.01882 1.92880 D75 -2.44088 0.00011 0.00000 -0.08163 -0.08336 -2.52424 D76 -0.03625 -0.00001 0.00000 0.04294 0.04314 0.00689 D77 1.87976 0.00052 0.00000 0.00525 0.00478 1.88453 D78 -0.08644 -0.00010 0.00000 -0.02543 -0.02534 -0.11177 D79 -2.77297 0.00002 0.00000 0.02380 0.02354 -2.74944 D80 -1.86994 -0.00056 0.00000 -0.01338 -0.01306 -1.88300 D81 0.14456 0.00012 0.00000 -0.04356 -0.04381 0.10075 D82 2.69155 -0.00005 0.00000 0.07040 0.06927 2.76082 Item Value Threshold Converged? Maximum Force 0.014950 0.000450 NO RMS Force 0.001685 0.000300 NO Maximum Displacement 0.108782 0.001800 NO RMS Displacement 0.029596 0.001200 NO Predicted change in Energy= 1.134159D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.628743 0.750867 1.416904 2 6 0 -1.010373 1.336511 0.208635 3 6 0 -0.964042 -1.367941 0.351822 4 6 0 -0.601670 -0.648009 1.488330 5 1 0 -0.201581 1.352667 2.213366 6 1 0 -0.881513 2.407882 0.060622 7 1 0 -0.778661 -2.438804 0.302066 8 1 0 -0.148134 -1.147133 2.339796 9 6 0 -2.066315 -0.851350 -0.540077 10 1 0 -3.032765 -1.212355 -0.126917 11 1 0 -1.998022 -1.291028 -1.552242 12 6 0 -2.093323 0.689242 -0.622833 13 1 0 -3.073338 1.058466 -0.252198 14 1 0 -2.035061 1.020174 -1.676262 15 6 0 2.395029 0.083252 0.345110 16 6 0 0.602196 0.679953 -0.976808 17 6 0 0.644628 -0.723294 -0.918931 18 1 0 2.211820 0.124349 1.426842 19 1 0 0.283792 1.340240 -1.762039 20 1 0 0.357632 -1.469401 -1.633967 21 1 0 3.445237 0.097065 0.028176 22 8 0 1.780792 -1.122044 -0.185697 23 8 0 1.719569 1.202279 -0.286703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395899 0.000000 3 C 2.395030 2.708635 0.000000 4 C 1.400960 2.396451 1.393293 0.000000 5 H 1.085810 2.161793 3.383548 2.165284 0.000000 6 H 2.156175 1.089197 3.787934 3.384543 2.492006 7 H 3.382209 3.783572 1.087929 2.155340 4.285013 8 H 2.164514 3.384345 2.160209 1.086193 2.503566 9 C 2.909207 2.542109 1.509091 2.510173 3.989533 10 H 3.466547 3.270991 2.129088 2.972833 4.480164 11 H 3.854878 3.313623 2.168061 3.407103 4.939243 12 C 2.511835 1.510985 2.541108 2.910374 3.473160 13 H 2.975998 2.132018 3.271303 3.471404 3.796386 14 H 3.408508 2.168615 3.311087 3.853840 4.312934 15 C 3.276835 3.631259 3.659148 3.289665 3.441537 16 C 2.692600 2.106353 2.900384 3.047897 3.357947 17 C 3.041505 2.872844 2.149001 2.711795 3.851879 18 H 2.908852 3.651834 3.669972 2.918226 2.819910 19 H 3.359428 2.357633 3.655098 3.911786 4.004945 20 H 3.900044 3.624881 2.387567 3.368038 4.804036 21 H 4.353543 4.628310 4.657546 4.366307 4.432930 22 O 3.447025 3.740400 2.807758 2.950118 3.976116 23 O 2.936089 2.777762 3.770346 3.458678 3.156545 6 7 8 9 10 6 H 0.000000 7 H 4.853786 0.000000 8 H 4.286096 2.493656 0.000000 9 C 3.519544 2.210716 3.472834 0.000000 10 H 4.215350 2.601767 3.796054 1.111328 0.000000 11 H 4.186867 2.498537 4.311700 1.105649 1.763075 12 C 2.211180 3.516880 3.991642 1.543050 2.178200 13 H 2.592851 4.219437 4.487753 2.178157 2.274636 14 H 2.504630 4.178139 4.938262 2.189634 2.894834 15 C 4.027476 4.054001 3.458367 4.643343 5.600211 16 C 2.502677 3.642653 3.860195 3.107503 4.185222 17 C 3.618411 2.541566 3.380446 2.740282 3.793375 18 H 4.080415 4.096077 2.831879 4.808659 5.630863 19 H 2.412444 4.435144 4.816496 3.437915 4.493207 20 H 4.409131 2.445226 4.018763 2.730221 3.719149 21 H 4.905272 4.934264 4.450161 5.621353 6.610836 22 O 4.428196 2.919343 3.177971 3.872866 4.814763 23 O 2.887861 4.454805 3.988302 4.314454 5.332980 11 12 13 14 15 11 H 0.000000 12 C 2.189601 0.000000 13 H 2.892498 1.110913 0.000000 14 H 2.314823 1.105722 1.762794 0.000000 15 C 4.978703 4.631354 5.586668 4.958776 0.000000 16 C 3.313159 2.718677 3.765353 2.749565 2.306029 17 C 2.776149 3.095046 4.176420 3.285417 2.304825 18 H 5.347990 4.801513 5.623580 5.335518 1.097906 19 H 3.489163 2.715191 3.691793 2.342409 3.236884 20 H 2.363811 3.418964 4.480063 3.453224 3.237046 21 H 5.835546 5.608042 6.595053 5.812994 1.097076 22 O 4.021869 4.298908 5.321807 4.622944 1.453198 23 O 4.651736 3.861908 4.795189 4.007653 1.451776 16 17 18 19 20 16 C 0.000000 17 C 1.405081 0.000000 18 H 2.945695 2.945715 0.000000 19 H 1.074220 2.258143 3.919776 0.000000 20 H 2.260839 1.072529 3.917474 2.813528 0.000000 21 H 3.071259 3.068128 1.865028 3.839933 3.840552 22 O 2.293935 1.409787 2.083162 3.284616 2.059982 23 O 1.413362 2.294132 2.083381 2.063276 3.287532 21 22 23 21 H 0.000000 22 O 2.074211 0.000000 23 O 2.073300 2.327322 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 0.596838 -0.680091 1.462334 2 6 0 0.964005 -1.350499 0.294313 3 6 0 1.003964 1.357747 0.271689 4 6 0 0.614409 0.720686 1.447982 5 1 0 0.147594 -1.218074 2.291634 6 1 0 0.801380 -2.424285 0.211318 7 1 0 0.853238 2.428903 0.155525 8 1 0 0.173936 1.285209 2.264751 9 6 0 2.092428 0.752687 -0.580664 10 1 0 3.068410 1.107403 -0.184828 11 1 0 2.042080 1.131479 -1.618181 12 6 0 2.070284 -0.790159 -0.568960 13 1 0 3.036546 -1.166967 -0.170864 14 1 0 2.005383 -1.182986 -1.600511 15 6 0 -2.399906 0.016446 0.334497 16 6 0 -0.622201 -0.716842 -0.938226 17 6 0 -0.619789 0.687953 -0.966457 18 1 0 -2.222170 0.035891 1.417747 19 1 0 -0.322210 -1.433789 -1.679806 20 1 0 -0.306312 1.379345 -1.724103 21 1 0 -3.448819 0.016652 0.013009 22 8 0 -1.745311 1.166811 -0.265462 23 8 0 -1.758345 -1.160104 -0.223881 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9538301 1.0812971 0.9951414 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.1407343839 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\excercise 2\endo TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999394 0.031866 0.001888 0.013860 Ang= 3.99 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.636141642349E-02 A.U. after 16 cycles NFock= 15 Conv=0.68D-08 -V/T= 0.9998 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 0.000025254 -0.000763302 0.001022471 2 6 0.005450881 -0.001956132 -0.004836870 3 6 0.005602437 0.001661946 -0.005629087 4 6 0.000688383 0.001212086 0.001090446 5 1 -0.000051679 -0.000011837 0.000027079 6 1 -0.000263081 0.000202876 0.000219768 7 1 -0.000174470 -0.000345510 0.000108320 8 1 -0.000075073 -0.000004555 0.000030290 9 6 -0.000353657 0.000100058 -0.000175672 10 1 -0.000035160 0.000029706 -0.000081224 11 1 0.000069451 0.000016474 -0.000001701 12 6 -0.000281158 -0.000002459 0.000010566 13 1 0.000010895 -0.000007852 0.000053630 14 1 -0.000071614 -0.000044973 -0.000005482 15 6 0.000132070 -0.000081667 0.000127402 16 6 -0.005779744 0.004288163 0.004232064 17 6 -0.005171626 -0.004016813 0.004434839 18 1 0.000034511 -0.000004782 0.000029728 19 1 0.000368934 0.000067026 -0.000501661 20 1 -0.000480262 -0.000277164 -0.000180983 21 1 0.000025681 0.000000175 -0.000021232 22 8 0.000354284 -0.000144745 0.000272833 23 8 -0.000025257 0.000083283 -0.000225525 ------------------------------------------------------------------- Cartesian Forces: Max 0.005779744 RMS 0.001946524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007306048 RMS 0.000824697 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.11545 0.00005 0.00148 0.00397 0.00489 Eigenvalues --- 0.01063 0.01205 0.01363 0.01711 0.01972 Eigenvalues --- 0.02268 0.02349 0.02477 0.02941 0.02965 Eigenvalues --- 0.03110 0.03317 0.03406 0.03845 0.04339 Eigenvalues --- 0.04505 0.04623 0.05492 0.05674 0.05893 Eigenvalues --- 0.06586 0.06677 0.06909 0.07102 0.07196 Eigenvalues --- 0.07774 0.08525 0.08905 0.09303 0.10293 Eigenvalues --- 0.10403 0.10560 0.11638 0.14510 0.19791 Eigenvalues --- 0.23718 0.24421 0.24566 0.25157 0.25202 Eigenvalues --- 0.25234 0.26270 0.26338 0.26716 0.26814 Eigenvalues --- 0.26956 0.27598 0.28283 0.31270 0.32316 Eigenvalues --- 0.32570 0.33744 0.34099 0.37991 0.42171 Eigenvalues --- 0.46124 0.50025 0.57160 Eigenvectors required to have negative eigenvalues: R10 R6 R21 R7 R2 1 0.60236 0.58475 -0.17752 -0.16441 0.15645 R1 D73 D75 D82 D79 1 -0.15433 0.12794 -0.12777 0.10602 -0.10272 RFO step: Lambda0=7.520103457D-04 Lambda=-3.39090767D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01160889 RMS(Int)= 0.00023729 Iteration 2 RMS(Cart)= 0.00020951 RMS(Int)= 0.00014333 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00014333 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63787 0.00091 0.00000 -0.00950 -0.00951 2.62835 R2 2.64743 -0.00072 0.00000 0.01223 0.01229 2.65972 R3 2.05188 -0.00001 0.00000 -0.00040 -0.00040 2.05148 R4 2.05828 0.00014 0.00000 0.00226 0.00226 2.06055 R5 2.85535 0.00023 0.00000 0.00167 0.00171 2.85706 R6 3.98043 -0.00649 0.00000 -0.02030 -0.02023 3.96020 R7 2.63294 0.00133 0.00000 -0.01433 -0.01427 2.61867 R8 2.05589 0.00031 0.00000 0.00029 0.00029 2.05618 R9 2.85177 0.00035 0.00000 -0.00137 -0.00138 2.85039 R10 4.06102 -0.00731 0.00000 0.06825 0.06813 4.12916 R11 2.05261 -0.00001 0.00000 0.00061 0.00061 2.05321 R12 2.10011 -0.00001 0.00000 0.00031 0.00031 2.10042 R13 2.08937 0.00000 0.00000 0.00034 0.00034 2.08971 R14 2.91594 -0.00012 0.00000 -0.00089 -0.00085 2.91509 R15 2.09932 0.00001 0.00000 0.00033 0.00033 2.09965 R16 2.08951 -0.00001 0.00000 -0.00037 -0.00037 2.08914 R17 2.07474 0.00002 0.00000 -0.00008 -0.00008 2.07466 R18 2.07317 0.00003 0.00000 0.00013 0.00013 2.07330 R19 2.74615 0.00030 0.00000 0.00286 0.00280 2.74894 R20 2.74346 0.00047 0.00000 -0.00094 -0.00102 2.74244 R21 2.65522 0.00227 0.00000 -0.01081 -0.01081 2.64441 R22 2.02998 0.00030 0.00000 0.00153 0.00153 2.03151 R23 2.67087 -0.00007 0.00000 0.00431 0.00432 2.67519 R24 2.02679 0.00044 0.00000 -0.00202 -0.00202 2.02476 R25 2.66411 0.00040 0.00000 -0.00465 -0.00459 2.65952 A1 2.05820 -0.00010 0.00000 -0.00022 -0.00027 2.05793 A2 2.10592 0.00007 0.00000 0.00364 0.00363 2.10955 A3 2.10414 0.00001 0.00000 -0.00530 -0.00529 2.09885 A4 2.09204 -0.00016 0.00000 -0.00053 -0.00048 2.09156 A5 2.08580 0.00017 0.00000 0.00224 0.00212 2.08792 A6 1.71840 -0.00003 0.00000 0.00210 0.00218 1.72058 A7 2.01682 -0.00007 0.00000 -0.00378 -0.00375 2.01307 A8 1.71080 0.00032 0.00000 0.00184 0.00178 1.71258 A9 1.67647 -0.00015 0.00000 0.00068 0.00070 1.67717 A10 2.09624 -0.00008 0.00000 0.00493 0.00472 2.10095 A11 2.08884 0.00009 0.00000 0.01171 0.01134 2.10018 A12 1.70384 -0.00005 0.00000 -0.01799 -0.01787 1.68597 A13 2.02015 -0.00004 0.00000 -0.00149 -0.00166 2.01849 A14 1.71194 0.00018 0.00000 -0.00077 -0.00076 1.71118 A15 1.66554 -0.00006 0.00000 -0.01744 -0.01737 1.64817 A16 2.05933 -0.00013 0.00000 0.00296 0.00300 2.06233 A17 2.10234 0.00006 0.00000 -0.00709 -0.00712 2.09522 A18 2.10666 0.00007 0.00000 0.00320 0.00318 2.10984 A19 1.87998 0.00009 0.00000 -0.00102 -0.00096 1.87902 A20 1.93885 0.00001 0.00000 -0.00017 -0.00017 1.93868 A21 1.96736 -0.00010 0.00000 0.00212 0.00202 1.96938 A22 1.83887 -0.00001 0.00000 -0.00090 -0.00091 1.83796 A23 1.90608 0.00003 0.00000 -0.00038 -0.00038 1.90571 A24 1.92732 0.00000 0.00000 0.00009 0.00015 1.92747 A25 1.96669 -0.00002 0.00000 0.00104 0.00100 1.96770 A26 1.88210 -0.00001 0.00000 -0.00358 -0.00360 1.87851 A27 1.93723 0.00006 0.00000 0.00226 0.00229 1.93952 A28 1.90644 0.00008 0.00000 -0.00015 -0.00014 1.90630 A29 1.92729 -0.00011 0.00000 -0.00003 -0.00001 1.92727 A30 1.83886 0.00000 0.00000 0.00027 0.00026 1.83912 A31 2.03075 -0.00001 0.00000 -0.00002 -0.00002 2.03073 A32 1.89695 -0.00001 0.00000 -0.00237 -0.00235 1.89460 A33 1.89895 -0.00002 0.00000 0.00124 0.00128 1.90023 A34 1.88551 -0.00013 0.00000 0.00029 0.00031 1.88582 A35 1.88595 -0.00012 0.00000 0.00062 0.00062 1.88656 A36 1.85843 0.00033 0.00000 0.00028 0.00018 1.85861 A37 1.88729 0.00007 0.00000 0.00845 0.00832 1.89561 A38 1.56367 0.00011 0.00000 -0.00432 -0.00436 1.55931 A39 1.78775 0.00014 0.00000 -0.00573 -0.00569 1.78206 A40 2.28224 -0.00005 0.00000 0.00362 0.00363 2.28586 A41 1.90191 -0.00022 0.00000 -0.00082 -0.00072 1.90118 A42 1.94345 0.00010 0.00000 -0.00278 -0.00282 1.94063 A43 1.87689 0.00039 0.00000 -0.00766 -0.00763 1.86926 A44 1.55603 -0.00034 0.00000 -0.04219 -0.04170 1.51433 A45 1.78328 0.00004 0.00000 -0.00718 -0.00713 1.77615 A46 2.29055 0.00001 0.00000 0.01990 0.01894 2.30950 A47 1.90523 -0.00027 0.00000 0.00589 0.00563 1.91086 A48 1.94511 0.00023 0.00000 0.00773 0.00684 1.95195 A49 1.87133 0.00001 0.00000 -0.00141 -0.00133 1.87000 A50 1.87074 0.00013 0.00000 -0.00101 -0.00105 1.86969 D1 -2.95989 -0.00001 0.00000 -0.01129 -0.01133 -2.97122 D2 0.64057 0.00015 0.00000 -0.00524 -0.00524 0.63533 D3 -1.13841 0.00030 0.00000 -0.00793 -0.00798 -1.14639 D4 -0.00202 -0.00010 0.00000 -0.02332 -0.02336 -0.02538 D5 -2.68475 0.00006 0.00000 -0.01727 -0.01727 -2.70201 D6 1.81946 0.00021 0.00000 -0.01996 -0.02000 1.79946 D7 -0.00590 -0.00005 0.00000 -0.00870 -0.00867 -0.01457 D8 2.95268 -0.00004 0.00000 -0.01400 -0.01398 2.93870 D9 -2.96396 0.00003 0.00000 0.00234 0.00230 -2.96166 D10 -0.00538 0.00005 0.00000 -0.00297 -0.00301 -0.00839 D11 -0.60592 -0.00016 0.00000 -0.00345 -0.00346 -0.60939 D12 1.49948 -0.00008 0.00000 -0.00540 -0.00545 1.49404 D13 -2.77780 -0.00005 0.00000 -0.00593 -0.00597 -2.78378 D14 2.97547 0.00002 0.00000 0.00160 0.00162 2.97709 D15 -1.20231 0.00010 0.00000 -0.00035 -0.00037 -1.20267 D16 0.80359 0.00013 0.00000 -0.00088 -0.00089 0.80270 D17 1.19692 -0.00025 0.00000 -0.00003 0.00004 1.19695 D18 -2.98086 -0.00016 0.00000 -0.00199 -0.00195 -2.98281 D19 -0.97496 -0.00014 0.00000 -0.00251 -0.00247 -0.97744 D20 0.99899 0.00006 0.00000 -0.00412 -0.00416 0.99483 D21 -2.95916 0.00007 0.00000 0.00045 0.00036 -2.95880 D22 -1.00799 0.00021 0.00000 -0.00388 -0.00397 -1.01196 D23 3.12764 -0.00003 0.00000 -0.00364 -0.00362 3.12402 D24 -0.83051 -0.00002 0.00000 0.00093 0.00090 -0.82961 D25 1.12066 0.00012 0.00000 -0.00341 -0.00343 1.11722 D26 -1.11459 -0.00008 0.00000 -0.00704 -0.00699 -1.12157 D27 1.21045 -0.00006 0.00000 -0.00247 -0.00246 1.20799 D28 -3.12157 0.00007 0.00000 -0.00680 -0.00680 -3.12836 D29 2.93975 0.00005 0.00000 -0.01044 -0.01056 2.92919 D30 -0.01836 0.00004 0.00000 -0.00400 -0.00408 -0.02244 D31 -0.63315 -0.00003 0.00000 0.02898 0.02906 -0.60408 D32 2.69193 -0.00005 0.00000 0.03542 0.03555 2.72748 D33 1.12488 -0.00011 0.00000 0.00043 0.00033 1.12521 D34 -1.83323 -0.00012 0.00000 0.00688 0.00681 -1.82641 D35 -1.49836 0.00003 0.00000 -0.03575 -0.03583 -1.53419 D36 2.77927 -0.00001 0.00000 -0.03401 -0.03410 2.74517 D37 0.60558 0.00006 0.00000 -0.03560 -0.03570 0.56988 D38 1.23006 -0.00006 0.00000 0.00337 0.00334 1.23341 D39 -0.77550 -0.00010 0.00000 0.00512 0.00507 -0.77042 D40 -2.94918 -0.00003 0.00000 0.00352 0.00347 -2.94571 D41 3.00498 0.00010 0.00000 -0.00672 -0.00664 2.99833 D42 0.99942 0.00006 0.00000 -0.00498 -0.00491 0.99450 D43 -1.17427 0.00013 0.00000 -0.00657 -0.00652 -1.18078 D44 -0.99506 -0.00006 0.00000 -0.00842 -0.00838 -1.00344 D45 2.96032 -0.00003 0.00000 -0.01012 -0.01039 2.94993 D46 1.00955 -0.00019 0.00000 -0.00799 -0.00814 1.00141 D47 -3.12465 -0.00001 0.00000 -0.00884 -0.00871 -3.13336 D48 0.83073 0.00002 0.00000 -0.01054 -0.01072 0.82001 D49 -1.12004 -0.00014 0.00000 -0.00841 -0.00847 -1.12851 D50 1.11624 0.00001 0.00000 -0.00354 -0.00336 1.11287 D51 -1.21156 0.00004 0.00000 -0.00525 -0.00537 -1.21694 D52 3.12085 -0.00012 0.00000 -0.00312 -0.00312 3.11772 D53 -0.00069 0.00000 0.00000 0.02245 0.02240 0.02170 D54 -2.09210 -0.00003 0.00000 0.02639 0.02638 -2.06572 D55 2.17664 -0.00002 0.00000 0.02617 0.02615 2.20279 D56 2.08822 0.00006 0.00000 0.02227 0.02222 2.11044 D57 -0.00318 0.00003 0.00000 0.02621 0.02620 0.02302 D58 -2.01764 0.00004 0.00000 0.02599 0.02598 -1.99166 D59 -2.18069 0.00006 0.00000 0.02102 0.02099 -2.15970 D60 2.01110 0.00003 0.00000 0.02497 0.02497 2.03607 D61 -0.00336 0.00004 0.00000 0.02474 0.02474 0.02139 D62 1.87673 0.00007 0.00000 0.01971 0.01967 1.89640 D63 -2.18850 -0.00004 0.00000 0.01831 0.01830 -2.17020 D64 -0.16629 -0.00008 0.00000 0.01931 0.01926 -0.14703 D65 -1.87137 -0.00003 0.00000 -0.00889 -0.00888 -1.88026 D66 2.19223 0.00007 0.00000 -0.01011 -0.01013 2.18210 D67 0.17032 0.00012 0.00000 -0.01089 -0.01089 0.15943 D68 -0.00181 0.00005 0.00000 0.00768 0.00763 0.00582 D69 1.82834 -0.00005 0.00000 -0.04964 -0.05003 1.77831 D70 -1.92372 -0.00006 0.00000 0.01696 0.01698 -1.90675 D71 -1.84851 -0.00015 0.00000 0.00345 0.00352 -1.84499 D72 -0.01836 -0.00025 0.00000 -0.05387 -0.05415 -0.07251 D73 2.51276 -0.00026 0.00000 0.01274 0.01286 2.52562 D74 1.92880 0.00014 0.00000 0.00478 0.00476 1.93356 D75 -2.52424 0.00004 0.00000 -0.05255 -0.05291 -2.57714 D76 0.00689 0.00003 0.00000 0.01406 0.01410 0.02099 D77 1.88453 0.00001 0.00000 0.00468 0.00460 1.88913 D78 -0.11177 -0.00005 0.00000 -0.00180 -0.00180 -0.11357 D79 -2.74944 0.00021 0.00000 -0.00314 -0.00321 -2.75265 D80 -1.88300 -0.00035 0.00000 -0.01091 -0.01088 -1.89387 D81 0.10075 0.00000 0.00000 -0.02066 -0.02069 0.08006 D82 2.76082 -0.00005 0.00000 0.03662 0.03633 2.79714 Item Value Threshold Converged? Maximum Force 0.007306 0.000450 NO RMS Force 0.000825 0.000300 NO Maximum Displacement 0.051629 0.001800 NO RMS Displacement 0.011654 0.001200 NO Predicted change in Energy= 2.040415D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.622974 0.748475 1.411940 2 6 0 -1.003284 1.331679 0.207887 3 6 0 -0.985615 -1.376335 0.365057 4 6 0 -0.606187 -0.656885 1.486978 5 1 0 -0.177921 1.343835 2.203139 6 1 0 -0.876380 2.404631 0.060812 7 1 0 -0.801670 -2.447345 0.310058 8 1 0 -0.139885 -1.150890 2.334936 9 6 0 -2.067045 -0.851915 -0.546342 10 1 0 -3.042609 -1.212395 -0.154238 11 1 0 -1.980123 -1.288221 -1.558733 12 6 0 -2.089751 0.688569 -0.623863 13 1 0 -3.066664 1.059493 -0.246281 14 1 0 -2.036310 1.022723 -1.676325 15 6 0 2.396695 0.094033 0.345334 16 6 0 0.598501 0.679074 -0.975381 17 6 0 0.653354 -0.718169 -0.921436 18 1 0 2.221769 0.135632 1.428373 19 1 0 0.274896 1.342113 -1.757269 20 1 0 0.340144 -1.479476 -1.607244 21 1 0 3.444491 0.108793 0.020327 22 8 0 1.779754 -1.115346 -0.177040 23 8 0 1.713966 1.209513 -0.283695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390866 0.000000 3 C 2.396308 2.712630 0.000000 4 C 1.407462 2.397530 1.385742 0.000000 5 H 1.085598 2.159260 3.380865 2.167759 0.000000 6 H 2.152350 1.090394 3.794760 3.388190 2.490522 7 H 3.385166 3.785778 1.088082 2.151535 4.283208 8 H 2.166307 3.381264 2.155577 1.086514 2.498493 9 C 2.912295 2.543331 1.508361 2.511281 3.993715 10 H 3.486053 3.280594 2.127855 2.989705 4.505328 11 H 3.849011 3.307422 2.167436 3.400388 4.932275 12 C 2.509884 1.511890 2.541831 2.909787 3.475114 13 H 2.969520 2.130233 3.261558 3.464692 3.798072 14 H 3.407361 2.170910 3.320645 3.856530 4.313580 15 C 3.268691 3.620844 3.688142 3.299170 3.412051 16 C 2.682559 2.095646 2.920772 3.049471 3.338822 17 C 3.037220 2.867350 2.185056 2.718576 3.834821 18 H 2.910053 3.649805 3.701891 2.937490 2.796163 19 H 3.347008 2.344288 3.671936 3.911194 3.986211 20 H 3.873866 3.605842 2.378707 3.338624 4.770587 21 H 4.346268 4.616636 4.685113 4.375536 4.405890 22 O 3.431004 3.725775 2.830062 2.944801 3.942755 23 O 2.923871 2.764059 3.794104 3.464366 3.127558 6 7 8 9 10 6 H 0.000000 7 H 4.858948 0.000000 8 H 4.284366 2.493770 0.000000 9 C 3.520143 2.209070 3.479238 0.000000 10 H 4.221572 2.600478 3.824341 1.111494 0.000000 11 H 4.180709 2.494935 4.308828 1.105827 1.762735 12 C 2.210411 3.516435 3.992503 1.542600 2.177648 13 H 2.588638 4.211606 4.484921 2.177788 2.273879 14 H 2.504546 4.184666 4.940773 2.189081 2.885332 15 C 4.016570 4.085264 3.455804 4.649180 5.616258 16 C 2.495299 3.658870 3.853853 3.103729 4.184449 17 C 3.613416 2.573660 3.379414 2.749391 3.806967 18 H 4.076408 4.130809 2.838028 4.823761 5.659992 19 H 2.399958 4.448913 4.809703 3.429984 4.483421 20 H 4.398707 2.432397 3.984869 2.704423 3.691284 21 H 4.893101 4.964642 4.448816 5.623264 6.622573 22 O 4.416091 2.945375 3.161693 3.873453 4.823393 23 O 2.873479 4.478122 3.983151 4.314453 5.339232 11 12 13 14 15 11 H 0.000000 12 C 2.189451 0.000000 13 H 2.900839 1.111087 0.000000 14 H 2.314616 1.105528 1.762955 0.000000 15 C 4.969168 4.628284 5.579463 4.959949 0.000000 16 C 3.295429 2.711153 3.756294 2.748025 2.306526 17 C 2.768809 3.097109 4.177853 3.291633 2.302958 18 H 5.348462 4.806934 5.623656 5.343904 1.097863 19 H 3.470329 2.702459 3.678177 2.334574 3.237386 20 H 2.328641 3.401741 4.461494 3.451566 3.243130 21 H 5.819924 5.601692 6.585594 5.809739 1.097144 22 O 4.009443 4.292648 5.312484 4.624017 1.454679 23 O 4.637962 3.854265 4.783130 4.004856 1.451238 16 17 18 19 20 16 C 0.000000 17 C 1.399359 0.000000 18 H 2.950993 2.951356 0.000000 19 H 1.075030 2.255351 3.923547 0.000000 20 H 2.263921 1.071457 3.919701 2.826328 0.000000 21 H 3.068601 3.059613 1.865037 3.837611 3.848188 22 O 2.291866 1.407356 2.082709 3.286461 2.061686 23 O 1.415647 2.290757 2.083809 2.063958 3.296942 21 22 23 21 H 0.000000 22 O 2.075770 0.000000 23 O 2.073338 2.328234 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 0.581597 -0.660203 1.467646 2 6 0 0.945623 -1.347524 0.314572 3 6 0 1.034254 1.363229 0.266347 4 6 0 0.620020 0.746380 1.436043 5 1 0 0.108656 -1.175958 2.297614 6 1 0 0.777210 -2.422771 0.247933 7 1 0 0.893184 2.433334 0.128882 8 1 0 0.168642 1.321152 2.240038 9 6 0 2.099437 0.729328 -0.593136 10 1 0 3.086176 1.080182 -0.220757 11 1 0 2.035838 1.090582 -1.636354 12 6 0 2.061593 -0.812304 -0.553738 13 1 0 3.020808 -1.191341 -0.140517 14 1 0 2.001181 -1.223048 -1.578351 15 6 0 -2.403442 0.028740 0.327803 16 6 0 -0.622052 -0.724607 -0.928851 17 6 0 -0.621861 0.673773 -0.981211 18 1 0 -2.236699 0.062681 1.412399 19 1 0 -0.320339 -1.457211 -1.655453 20 1 0 -0.274711 1.368016 -1.719814 21 1 0 -3.449063 0.030257 -0.004459 22 8 0 -1.736029 1.169972 -0.279024 23 8 0 -1.761708 -1.157066 -0.208977 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9542514 1.0817269 0.9946459 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.1848229505 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\excercise 2\endo TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 0.007327 0.000893 0.003241 Ang= 0.92 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.610817037597E-02 A.U. after 15 cycles NFock= 14 Conv=0.89D-08 -V/T= 0.9998 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 0.000101064 -0.000327178 0.000513313 2 6 -0.000162250 0.000272267 -0.000562946 3 6 0.000959876 -0.000212917 -0.001710592 4 6 0.000553096 0.000618538 0.000807919 5 1 -0.000071901 0.000012378 0.000050625 6 1 0.000071673 -0.000064490 -0.000039443 7 1 -0.000205836 -0.000230036 0.000156996 8 1 -0.000096719 -0.000017912 0.000051242 9 6 -0.000309627 0.000040484 -0.000055304 10 1 -0.000014413 0.000002762 -0.000040437 11 1 0.000028591 0.000025437 0.000001058 12 6 -0.000008464 0.000004300 0.000071217 13 1 -0.000008890 -0.000007835 0.000007025 14 1 -0.000002494 -0.000001434 0.000013348 15 6 0.000057385 -0.000121657 0.000083509 16 6 -0.000094180 0.001276376 0.000104200 17 6 -0.000875109 -0.001022328 0.000662314 18 1 0.000009942 0.000011082 0.000009623 19 1 0.000111942 -0.000002541 -0.000059721 20 1 -0.000257228 -0.000178901 -0.000103561 21 1 0.000005042 -0.000003777 -0.000007185 22 8 0.000404281 -0.000073686 0.000268552 23 8 -0.000195780 0.000001068 -0.000221752 ------------------------------------------------------------------- Cartesian Forces: Max 0.001710592 RMS 0.000393240 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001032205 RMS 0.000166289 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.11032 0.00043 0.00219 0.00395 0.00480 Eigenvalues --- 0.01066 0.01190 0.01371 0.01718 0.01973 Eigenvalues --- 0.02246 0.02345 0.02472 0.02947 0.02966 Eigenvalues --- 0.03113 0.03312 0.03388 0.03837 0.04295 Eigenvalues --- 0.04491 0.04604 0.05507 0.05671 0.05826 Eigenvalues --- 0.06583 0.06674 0.06900 0.07101 0.07179 Eigenvalues --- 0.07767 0.08525 0.08905 0.09301 0.10291 Eigenvalues --- 0.10399 0.10556 0.11631 0.14499 0.19790 Eigenvalues --- 0.23717 0.24419 0.24564 0.25157 0.25202 Eigenvalues --- 0.25234 0.26269 0.26339 0.26716 0.26813 Eigenvalues --- 0.26955 0.27599 0.28280 0.31270 0.32326 Eigenvalues --- 0.32566 0.33777 0.34100 0.37987 0.42186 Eigenvalues --- 0.46123 0.50021 0.57212 Eigenvectors required to have negative eigenvalues: R6 R10 R21 R7 R2 1 0.60693 0.58598 -0.17357 -0.15884 0.15602 R1 D73 D75 D79 D82 1 -0.15308 0.13107 -0.12432 -0.10651 0.10107 RFO step: Lambda0=1.307741485D-05 Lambda=-9.74471465D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01348990 RMS(Int)= 0.00017702 Iteration 2 RMS(Cart)= 0.00014772 RMS(Int)= 0.00011615 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00011615 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62835 0.00062 0.00000 -0.00492 -0.00488 2.62348 R2 2.65972 -0.00012 0.00000 -0.00008 0.00001 2.65973 R3 2.05148 0.00001 0.00000 0.00085 0.00085 2.05233 R4 2.06055 -0.00005 0.00000 -0.00179 -0.00179 2.05875 R5 2.85706 0.00006 0.00000 -0.00294 -0.00293 2.85413 R6 3.96020 -0.00017 0.00000 0.08651 0.08646 4.04666 R7 2.61867 0.00103 0.00000 0.00448 0.00452 2.62319 R8 2.05618 0.00018 0.00000 0.00218 0.00218 2.05835 R9 2.85039 0.00028 0.00000 0.00315 0.00317 2.85356 R10 4.12916 -0.00099 0.00000 -0.08018 -0.08022 4.04894 R11 2.05321 0.00001 0.00000 -0.00091 -0.00091 2.05231 R12 2.10042 0.00000 0.00000 -0.00029 -0.00029 2.10013 R13 2.08971 -0.00001 0.00000 -0.00033 -0.00033 2.08938 R14 2.91509 0.00011 0.00000 -0.00024 -0.00019 2.91490 R15 2.09965 0.00001 0.00000 0.00028 0.00028 2.09993 R16 2.08914 -0.00001 0.00000 0.00035 0.00035 2.08949 R17 2.07466 0.00001 0.00000 0.00001 0.00001 2.07467 R18 2.07330 0.00001 0.00000 0.00000 0.00000 2.07330 R19 2.74894 0.00008 0.00000 -0.00286 -0.00294 2.74601 R20 2.74244 0.00028 0.00000 0.00356 0.00348 2.74592 R21 2.64441 0.00093 0.00000 0.00048 0.00043 2.64484 R22 2.03151 0.00001 0.00000 -0.00298 -0.00298 2.02853 R23 2.67519 -0.00022 0.00000 -0.00783 -0.00779 2.66739 R24 2.02476 0.00027 0.00000 0.00337 0.00337 2.02813 R25 2.65952 0.00042 0.00000 0.00739 0.00741 2.66693 A1 2.05793 0.00001 0.00000 0.00237 0.00246 2.06040 A2 2.10955 0.00001 0.00000 0.00011 0.00006 2.10961 A3 2.09885 -0.00002 0.00000 -0.00173 -0.00178 2.09707 A4 2.09156 -0.00004 0.00000 0.00442 0.00430 2.09586 A5 2.08792 0.00001 0.00000 0.00769 0.00731 2.09523 A6 1.72058 0.00003 0.00000 -0.01868 -0.01858 1.70199 A7 2.01307 0.00003 0.00000 0.00212 0.00202 2.01509 A8 1.71258 0.00002 0.00000 0.00265 0.00264 1.71523 A9 1.67717 -0.00006 0.00000 -0.01541 -0.01534 1.66183 A10 2.10095 -0.00001 0.00000 -0.00442 -0.00456 2.09640 A11 2.10018 -0.00009 0.00000 -0.00527 -0.00562 2.09456 A12 1.68597 0.00004 0.00000 0.01688 0.01696 1.70293 A13 2.01849 0.00005 0.00000 -0.00237 -0.00250 2.01599 A14 1.71118 0.00005 0.00000 0.00077 0.00076 1.71193 A15 1.64817 0.00003 0.00000 0.01404 0.01410 1.66227 A16 2.06233 -0.00006 0.00000 -0.00234 -0.00225 2.06007 A17 2.09522 0.00005 0.00000 0.00182 0.00178 2.09701 A18 2.10984 0.00003 0.00000 0.00007 0.00002 2.10986 A19 1.87902 0.00006 0.00000 -0.00061 -0.00062 1.87839 A20 1.93868 -0.00003 0.00000 0.00066 0.00065 1.93934 A21 1.96938 -0.00001 0.00000 -0.00077 -0.00074 1.96864 A22 1.83796 0.00000 0.00000 0.00062 0.00062 1.83858 A23 1.90571 -0.00004 0.00000 0.00034 0.00031 1.90602 A24 1.92747 0.00002 0.00000 -0.00015 -0.00014 1.92733 A25 1.96770 0.00012 0.00000 0.00096 0.00098 1.96868 A26 1.87851 -0.00005 0.00000 0.00059 0.00059 1.87910 A27 1.93952 -0.00002 0.00000 -0.00077 -0.00078 1.93874 A28 1.90630 -0.00001 0.00000 -0.00016 -0.00019 1.90611 A29 1.92727 -0.00006 0.00000 -0.00006 -0.00004 1.92723 A30 1.83912 0.00002 0.00000 -0.00065 -0.00065 1.83847 A31 2.03073 0.00000 0.00000 0.00010 0.00010 2.03083 A32 1.89460 -0.00001 0.00000 0.00277 0.00281 1.89741 A33 1.90023 -0.00003 0.00000 -0.00292 -0.00289 1.89734 A34 1.88582 -0.00005 0.00000 0.00028 0.00029 1.88612 A35 1.88656 -0.00004 0.00000 -0.00038 -0.00037 1.88620 A36 1.85861 0.00015 0.00000 0.00016 0.00007 1.85868 A37 1.89561 -0.00017 0.00000 -0.01292 -0.01300 1.88261 A38 1.55931 0.00011 0.00000 -0.02733 -0.02705 1.53227 A39 1.78206 0.00013 0.00000 -0.00202 -0.00195 1.78012 A40 2.28586 0.00001 0.00000 0.01403 0.01340 2.29927 A41 1.90118 -0.00004 0.00000 0.00507 0.00495 1.90613 A42 1.94063 0.00002 0.00000 0.00737 0.00694 1.94756 A43 1.86926 0.00017 0.00000 0.01290 0.01280 1.88206 A44 1.51433 -0.00018 0.00000 0.02279 0.02301 1.53734 A45 1.77615 0.00007 0.00000 0.00264 0.00272 1.77887 A46 2.30950 0.00000 0.00000 -0.01078 -0.01129 2.29821 A47 1.91086 -0.00014 0.00000 -0.00464 -0.00474 1.90613 A48 1.95195 0.00013 0.00000 -0.00503 -0.00540 1.94655 A49 1.87000 -0.00007 0.00000 -0.00017 -0.00014 1.86985 A50 1.86969 0.00009 0.00000 0.00001 0.00005 1.86974 D1 -2.97122 0.00005 0.00000 0.01680 0.01682 -2.95440 D2 0.63533 0.00002 0.00000 -0.01807 -0.01813 0.61720 D3 -1.14639 0.00007 0.00000 0.00951 0.00950 -1.13689 D4 -0.02538 0.00006 0.00000 0.02090 0.02094 -0.00444 D5 -2.70201 0.00003 0.00000 -0.01397 -0.01402 -2.71603 D6 1.79946 0.00009 0.00000 0.01361 0.01361 1.81307 D7 -0.01457 -0.00001 0.00000 0.01441 0.01441 -0.00017 D8 2.93870 0.00008 0.00000 0.01177 0.01178 2.95048 D9 -2.96166 -0.00003 0.00000 0.01013 0.01011 -2.95155 D10 -0.00839 0.00006 0.00000 0.00749 0.00749 -0.00091 D11 -0.60939 -0.00003 0.00000 0.02431 0.02437 -0.58502 D12 1.49404 -0.00001 0.00000 0.02510 0.02514 1.51917 D13 -2.78378 -0.00002 0.00000 0.02425 0.02429 -2.75949 D14 2.97709 -0.00004 0.00000 -0.00956 -0.00954 2.96755 D15 -1.20267 -0.00001 0.00000 -0.00877 -0.00877 -1.21144 D16 0.80270 -0.00003 0.00000 -0.00962 -0.00962 0.79308 D17 1.19695 -0.00003 0.00000 -0.00518 -0.00515 1.19180 D18 -2.98281 -0.00001 0.00000 -0.00439 -0.00439 -2.98720 D19 -0.97744 -0.00003 0.00000 -0.00524 -0.00524 -0.98268 D20 0.99483 0.00002 0.00000 0.00699 0.00696 1.00179 D21 -2.95880 0.00003 0.00000 0.00608 0.00631 -2.95249 D22 -1.01196 0.00008 0.00000 0.00731 0.00736 -1.00460 D23 3.12402 0.00000 0.00000 0.00741 0.00731 3.13133 D24 -0.82961 0.00000 0.00000 0.00650 0.00666 -0.82295 D25 1.11722 0.00006 0.00000 0.00773 0.00771 1.12494 D26 -1.12157 0.00002 0.00000 0.00680 0.00663 -1.11494 D27 1.20799 0.00003 0.00000 0.00590 0.00598 1.21397 D28 -3.12836 0.00008 0.00000 0.00713 0.00703 -3.12133 D29 2.92919 0.00014 0.00000 0.02105 0.02103 2.95022 D30 -0.02244 0.00005 0.00000 0.02352 0.02348 0.00105 D31 -0.60408 0.00002 0.00000 -0.01509 -0.01505 -0.61913 D32 2.72748 -0.00007 0.00000 -0.01262 -0.01260 2.71488 D33 1.12521 0.00006 0.00000 0.01065 0.01067 1.13589 D34 -1.82641 -0.00003 0.00000 0.01312 0.01312 -1.81329 D35 -1.53419 0.00004 0.00000 0.02195 0.02193 -1.51225 D36 2.74517 0.00002 0.00000 0.02122 0.02121 2.76637 D37 0.56988 0.00002 0.00000 0.02148 0.02144 0.59133 D38 1.23341 -0.00009 0.00000 -0.01296 -0.01296 1.22045 D39 -0.77042 -0.00011 0.00000 -0.01370 -0.01369 -0.78411 D40 -2.94571 -0.00011 0.00000 -0.01343 -0.01345 -2.95916 D41 2.99833 -0.00001 0.00000 -0.00543 -0.00544 2.99289 D42 0.99450 -0.00002 0.00000 -0.00616 -0.00617 0.98833 D43 -1.18078 -0.00003 0.00000 -0.00590 -0.00593 -1.18672 D44 -1.00344 0.00000 0.00000 0.00652 0.00656 -0.99688 D45 2.94993 0.00003 0.00000 0.00683 0.00667 2.95661 D46 1.00141 -0.00006 0.00000 0.00732 0.00732 1.00873 D47 -3.13336 -0.00002 0.00000 0.00688 0.00696 -3.12640 D48 0.82001 0.00001 0.00000 0.00720 0.00707 0.82708 D49 -1.12851 -0.00008 0.00000 0.00768 0.00771 -1.12080 D50 1.11287 -0.00008 0.00000 0.00642 0.00655 1.11942 D51 -1.21694 -0.00005 0.00000 0.00673 0.00666 -1.21028 D52 3.11772 -0.00015 0.00000 0.00722 0.00730 3.12503 D53 0.02170 -0.00004 0.00000 -0.02558 -0.02557 -0.00387 D54 -2.06572 -0.00004 0.00000 -0.02683 -0.02681 -2.09253 D55 2.20279 -0.00003 0.00000 -0.02592 -0.02590 2.17689 D56 2.11044 0.00000 0.00000 -0.02661 -0.02662 2.08382 D57 0.02302 -0.00001 0.00000 -0.02786 -0.02786 -0.00484 D58 -1.99166 0.00001 0.00000 -0.02695 -0.02694 -2.01860 D59 -2.15970 -0.00001 0.00000 -0.02576 -0.02577 -2.18546 D60 2.03607 -0.00002 0.00000 -0.02701 -0.02701 2.00906 D61 0.02139 0.00000 0.00000 -0.02609 -0.02609 -0.00471 D62 1.89640 0.00002 0.00000 -0.00868 -0.00870 1.88770 D63 -2.17020 -0.00002 0.00000 -0.00653 -0.00652 -2.17672 D64 -0.14703 -0.00002 0.00000 -0.00675 -0.00677 -0.15380 D65 -1.88026 -0.00003 0.00000 -0.00822 -0.00820 -1.88846 D66 2.18210 0.00002 0.00000 -0.00613 -0.00614 2.17596 D67 0.15943 0.00002 0.00000 -0.00636 -0.00634 0.15309 D68 0.00582 0.00003 0.00000 -0.00872 -0.00871 -0.00289 D69 1.77831 -0.00006 0.00000 0.03155 0.03132 1.80962 D70 -1.90675 -0.00007 0.00000 -0.01592 -0.01590 -1.92264 D71 -1.84499 0.00004 0.00000 0.03553 0.03580 -1.80920 D72 -0.07251 -0.00005 0.00000 0.07580 0.07583 0.00332 D73 2.52562 -0.00006 0.00000 0.02833 0.02862 2.55424 D74 1.93356 0.00007 0.00000 -0.01495 -0.01498 1.91858 D75 -2.57714 -0.00002 0.00000 0.02531 0.02505 -2.55209 D76 0.02099 -0.00003 0.00000 -0.02215 -0.02216 -0.00117 D77 1.88913 -0.00013 0.00000 0.00392 0.00384 1.89298 D78 -0.11357 0.00002 0.00000 0.01746 0.01750 -0.09608 D79 -2.75265 0.00005 0.00000 -0.02516 -0.02505 -2.77770 D80 -1.89387 -0.00014 0.00000 0.00388 0.00397 -1.88990 D81 0.08006 0.00002 0.00000 0.01790 0.01787 0.09793 D82 2.79714 -0.00001 0.00000 -0.02114 -0.02121 2.77593 Item Value Threshold Converged? Maximum Force 0.001032 0.000450 NO RMS Force 0.000166 0.000300 YES Maximum Displacement 0.052954 0.001800 NO RMS Displacement 0.013500 0.001200 NO Predicted change in Energy=-4.436401D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.632385 0.759790 1.414928 2 6 0 -1.029589 1.345466 0.220546 3 6 0 -0.961373 -1.363217 0.352402 4 6 0 -0.596879 -0.645564 1.483344 5 1 0 -0.190885 1.355913 2.208155 6 1 0 -0.904402 2.417124 0.069652 7 1 0 -0.778837 -2.435932 0.303489 8 1 0 -0.127101 -1.138806 2.329210 9 6 0 -2.059983 -0.848869 -0.546890 10 1 0 -3.026836 -1.217887 -0.141802 11 1 0 -1.981991 -1.284452 -1.560129 12 6 0 -2.096963 0.691240 -0.624336 13 1 0 -3.083080 1.052084 -0.260730 14 1 0 -2.032601 1.026318 -1.676086 15 6 0 2.398110 0.075891 0.345720 16 6 0 0.609937 0.671463 -0.980816 17 6 0 0.643911 -0.726196 -0.915676 18 1 0 2.223022 0.121439 1.428577 19 1 0 0.271011 1.343153 -1.746490 20 1 0 0.341853 -1.480825 -1.616488 21 1 0 3.445994 0.086667 0.020841 22 8 0 1.776696 -1.129286 -0.176740 23 8 0 1.719524 1.196077 -0.283684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388286 0.000000 3 C 2.396738 2.712749 0.000000 4 C 1.407466 2.397102 1.388133 0.000000 5 H 1.086045 2.157341 3.380997 2.167047 0.000000 6 H 2.151864 1.089445 3.791329 3.387205 2.491680 7 H 3.386648 3.790611 1.089234 2.151879 4.283869 8 H 2.167000 3.381207 2.157346 1.086033 2.498469 9 C 2.911108 2.542789 1.510041 2.510749 3.993102 10 H 3.473904 3.269720 2.128730 2.978816 4.493257 11 H 3.853742 3.315772 2.169248 3.404327 4.937566 12 C 2.511630 1.510339 2.542514 2.911978 3.478208 13 H 2.983148 2.129443 3.272805 3.479224 3.814773 14 H 3.403822 2.169124 3.312426 3.852075 4.311365 15 C 3.285547 3.657404 3.654751 3.283998 3.436570 16 C 2.700140 2.141401 2.895929 3.043526 3.358470 17 C 3.044471 2.895408 2.142605 2.702103 3.845827 18 H 2.925923 3.679274 3.674606 2.922864 2.821102 19 H 3.339312 2.358135 3.639857 3.891023 3.981549 20 H 3.893453 3.639158 2.364055 3.344823 4.791533 21 H 4.362310 4.653526 4.651557 4.361181 4.429697 22 O 3.450462 3.762642 2.798525 2.936618 3.966777 23 O 2.933787 2.798962 3.760559 3.446702 3.143958 6 7 8 9 10 6 H 0.000000 7 H 4.860309 0.000000 8 H 4.284208 2.492156 0.000000 9 C 3.518835 2.209808 3.477363 0.000000 10 H 4.214586 2.595268 3.810593 1.111339 0.000000 11 H 4.185577 2.499312 4.311472 1.105653 1.762891 12 C 2.209637 3.518171 3.994103 1.542498 2.177675 13 H 2.592127 4.218310 4.499511 2.177668 2.273780 14 H 2.500954 4.180648 4.935695 2.189099 2.894647 15 C 4.057607 4.050189 3.433134 4.639669 5.598354 16 C 2.538511 3.637862 3.844031 3.102929 4.183264 17 C 3.639864 2.536489 3.360654 2.731684 3.783520 18 H 4.110673 4.100869 2.814682 4.815402 5.641000 19 H 2.415240 4.425617 4.788523 3.417241 4.473225 20 H 4.426085 2.419605 3.988161 2.704113 3.686719 21 H 4.935520 4.928753 4.426891 5.613674 6.604986 22 O 4.452642 2.910103 3.147113 3.864680 4.804476 23 O 2.915612 4.447255 3.960924 4.305317 5.326845 11 12 13 14 15 11 H 0.000000 12 C 2.189130 0.000000 13 H 2.891408 1.111236 0.000000 14 H 2.314231 1.105710 1.762783 0.000000 15 C 4.966697 4.639541 5.600373 4.962076 0.000000 16 C 3.298378 2.730343 3.781768 2.755418 2.304770 17 C 2.760857 3.099418 4.181112 3.288349 2.304707 18 H 5.347058 4.816783 5.645757 5.344910 1.097866 19 H 3.466274 2.700282 3.679964 2.326364 3.241581 20 H 2.332807 3.413218 4.470333 3.453599 3.240651 21 H 5.817427 5.613033 6.606067 5.811842 1.097144 22 O 4.008188 4.303475 5.327556 4.626598 1.453125 23 O 4.635035 3.864774 4.804817 4.005751 1.453081 16 17 18 19 20 16 C 0.000000 17 C 1.399588 0.000000 18 H 2.951228 2.950864 0.000000 19 H 1.073450 2.260865 3.922242 0.000000 20 H 2.260152 1.073239 3.921539 2.827856 0.000000 21 H 3.064070 3.064226 1.865098 3.844832 3.843641 22 O 2.291410 1.411280 2.083401 3.293047 2.062821 23 O 1.411523 2.291613 2.083313 2.063886 3.292438 21 22 23 21 H 0.000000 22 O 2.074641 0.000000 23 O 2.074662 2.328523 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 0.601437 -0.706259 1.451473 2 6 0 0.991816 -1.356740 0.288797 3 6 0 0.989806 1.356003 0.293631 4 6 0 0.600280 0.701204 1.453985 5 1 0 0.140145 -1.253630 2.268228 6 1 0 0.841131 -2.430911 0.187099 7 1 0 0.834201 2.429389 0.193333 8 1 0 0.137339 1.244834 2.272289 9 6 0 2.081200 0.773439 -0.572223 10 1 0 3.054223 1.137299 -0.177373 11 1 0 2.020633 1.162879 -1.605246 12 6 0 2.080553 -0.769050 -0.577458 13 1 0 3.055040 -1.136446 -0.189850 14 1 0 2.014788 -1.151332 -1.612895 15 6 0 -2.404153 0.000627 0.328278 16 6 0 -0.622642 -0.699890 -0.955257 17 6 0 -0.622436 0.699698 -0.955646 18 1 0 -2.237324 0.001568 1.413393 19 1 0 -0.295451 -1.414769 -1.686139 20 1 0 -0.297220 1.413085 -1.688555 21 1 0 -3.449838 0.000243 -0.003785 22 8 0 -1.749700 1.164486 -0.245041 23 8 0 -1.749405 -1.164036 -0.242957 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533274 1.0812253 0.9942265 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.1329217523 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\excercise 2\endo TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999868 -0.014927 -0.000104 -0.006485 Ang= -1.87 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.615147346235E-02 A.U. after 16 cycles NFock= 15 Conv=0.26D-08 -V/T= 0.9998 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 0.000018022 0.000258610 0.000131481 2 6 -0.000143721 0.000178404 -0.000227890 3 6 0.000095463 -0.000272670 -0.000452922 4 6 0.000235316 -0.000154676 0.000205920 5 1 -0.000027060 0.000016614 0.000032311 6 1 0.000108319 -0.000108695 -0.000075875 7 1 0.000004869 -0.000016237 -0.000022688 8 1 -0.000033454 -0.000021545 0.000034548 9 6 -0.000033710 0.000014432 0.000022099 10 1 -0.000006104 -0.000002925 -0.000021080 11 1 0.000026788 0.000002937 0.000005080 12 6 0.000054063 0.000037831 0.000080844 13 1 0.000004990 0.000006925 0.000016541 14 1 -0.000004988 0.000000682 0.000006564 15 6 -0.000032922 -0.000030048 0.000001454 16 6 -0.000112501 0.000128612 0.000034351 17 6 -0.000080925 0.000089430 -0.000027267 18 1 0.000006518 0.000000102 -0.000002477 19 1 0.000082789 -0.000050247 0.000058002 20 1 -0.000180214 -0.000044632 0.000106723 21 1 -0.000007605 -0.000001163 -0.000003764 22 8 0.000108660 0.000008446 0.000149391 23 8 -0.000082593 -0.000040189 -0.000051345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000452922 RMS 0.000107688 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000308290 RMS 0.000056491 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.11141 0.00048 0.00212 0.00395 0.00483 Eigenvalues --- 0.01061 0.01214 0.01358 0.01721 0.01974 Eigenvalues --- 0.02244 0.02347 0.02474 0.02939 0.02963 Eigenvalues --- 0.03110 0.03308 0.03380 0.03844 0.04300 Eigenvalues --- 0.04502 0.04607 0.05511 0.05655 0.05803 Eigenvalues --- 0.06583 0.06674 0.06906 0.07102 0.07173 Eigenvalues --- 0.07784 0.08525 0.08906 0.09305 0.10287 Eigenvalues --- 0.10402 0.10559 0.11638 0.14511 0.19792 Eigenvalues --- 0.23718 0.24421 0.24566 0.25157 0.25202 Eigenvalues --- 0.25234 0.26270 0.26338 0.26717 0.26814 Eigenvalues --- 0.26956 0.27598 0.28282 0.31270 0.32320 Eigenvalues --- 0.32570 0.33753 0.34102 0.37995 0.42175 Eigenvalues --- 0.46126 0.50030 0.57194 Eigenvectors required to have negative eigenvalues: R6 R10 R21 R7 R2 1 0.59832 0.59069 -0.17680 -0.16023 0.15905 R1 D73 D75 D79 D82 1 -0.15289 0.13190 -0.12587 -0.10522 0.10442 RFO step: Lambda0=4.572471371D-07 Lambda=-7.75462097D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00684553 RMS(Int)= 0.00002839 Iteration 2 RMS(Cart)= 0.00003576 RMS(Int)= 0.00000707 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000707 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62348 0.00018 0.00000 0.00033 0.00033 2.62381 R2 2.65973 0.00031 0.00000 0.00096 0.00096 2.66068 R3 2.05233 0.00002 0.00000 -0.00010 -0.00010 2.05223 R4 2.05875 -0.00008 0.00000 -0.00051 -0.00051 2.05824 R5 2.85413 -0.00006 0.00000 -0.00059 -0.00058 2.85354 R6 4.04666 -0.00010 0.00000 0.00213 0.00213 4.04879 R7 2.62319 0.00029 0.00000 0.00076 0.00076 2.62395 R8 2.05835 0.00002 0.00000 0.00015 0.00015 2.05851 R9 2.85356 0.00003 0.00000 0.00022 0.00022 2.85378 R10 4.04894 -0.00027 0.00000 -0.00075 -0.00075 4.04819 R11 2.05231 0.00002 0.00000 0.00000 0.00000 2.05231 R12 2.10013 0.00000 0.00000 -0.00028 -0.00028 2.09985 R13 2.08938 0.00000 0.00000 0.00028 0.00028 2.08966 R14 2.91490 0.00009 0.00000 -0.00001 -0.00001 2.91489 R15 2.09993 0.00000 0.00000 0.00028 0.00028 2.10021 R16 2.08949 -0.00001 0.00000 -0.00019 -0.00019 2.08930 R17 2.07467 0.00000 0.00000 -0.00004 -0.00004 2.07462 R18 2.07330 -0.00001 0.00000 0.00007 0.00007 2.07337 R19 2.74601 -0.00004 0.00000 -0.00001 -0.00001 2.74600 R20 2.74592 0.00002 0.00000 -0.00010 -0.00009 2.74583 R21 2.64484 0.00001 0.00000 -0.00018 -0.00019 2.64465 R22 2.02853 -0.00010 0.00000 -0.00047 -0.00047 2.02806 R23 2.66739 -0.00010 0.00000 -0.00012 -0.00012 2.66727 R24 2.02813 0.00001 0.00000 0.00015 0.00015 2.02828 R25 2.66693 0.00013 0.00000 0.00022 0.00022 2.66715 A1 2.06040 -0.00004 0.00000 -0.00044 -0.00044 2.05995 A2 2.10961 0.00002 0.00000 0.00052 0.00052 2.11013 A3 2.09707 0.00001 0.00000 -0.00008 -0.00008 2.09699 A4 2.09586 -0.00001 0.00000 0.00102 0.00102 2.09688 A5 2.09523 0.00000 0.00000 -0.00184 -0.00184 2.09339 A6 1.70199 0.00001 0.00000 0.00033 0.00033 1.70233 A7 2.01509 0.00003 0.00000 0.00137 0.00138 2.01647 A8 1.71523 -0.00001 0.00000 -0.00378 -0.00377 1.71145 A9 1.66183 -0.00004 0.00000 0.00207 0.00206 1.66389 A10 2.09640 0.00000 0.00000 -0.00021 -0.00021 2.09619 A11 2.09456 -0.00002 0.00000 0.00136 0.00135 2.09591 A12 1.70293 -0.00002 0.00000 -0.00163 -0.00163 1.70130 A13 2.01599 0.00003 0.00000 -0.00065 -0.00064 2.01535 A14 1.71193 0.00004 0.00000 0.00197 0.00198 1.71391 A15 1.66227 -0.00003 0.00000 -0.00149 -0.00150 1.66077 A16 2.06007 -0.00005 0.00000 0.00050 0.00049 2.06057 A17 2.09701 0.00003 0.00000 -0.00013 -0.00013 2.09688 A18 2.10986 0.00002 0.00000 -0.00024 -0.00023 2.10963 A19 1.87839 0.00001 0.00000 0.00128 0.00129 1.87968 A20 1.93934 -0.00002 0.00000 -0.00117 -0.00115 1.93818 A21 1.96864 0.00002 0.00000 0.00044 0.00040 1.96904 A22 1.83858 0.00000 0.00000 -0.00038 -0.00038 1.83820 A23 1.90602 0.00001 0.00000 0.00042 0.00043 1.90645 A24 1.92733 -0.00002 0.00000 -0.00057 -0.00056 1.92677 A25 1.96868 0.00007 0.00000 0.00027 0.00023 1.96890 A26 1.87910 -0.00003 0.00000 -0.00123 -0.00121 1.87788 A27 1.93874 -0.00002 0.00000 0.00083 0.00084 1.93958 A28 1.90611 0.00002 0.00000 -0.00018 -0.00017 1.90594 A29 1.92723 -0.00005 0.00000 -0.00002 -0.00001 1.92722 A30 1.83847 0.00001 0.00000 0.00028 0.00027 1.83874 A31 2.03083 0.00000 0.00000 -0.00004 -0.00004 2.03079 A32 1.89741 0.00001 0.00000 -0.00019 -0.00019 1.89722 A33 1.89734 0.00000 0.00000 0.00023 0.00023 1.89757 A34 1.88612 -0.00002 0.00000 -0.00001 -0.00001 1.88611 A35 1.88620 -0.00001 0.00000 -0.00022 -0.00022 1.88598 A36 1.85868 0.00002 0.00000 0.00026 0.00026 1.85894 A37 1.88261 -0.00001 0.00000 0.00060 0.00059 1.88320 A38 1.53227 0.00002 0.00000 0.00182 0.00183 1.53409 A39 1.78012 -0.00001 0.00000 -0.00309 -0.00309 1.77703 A40 2.29927 -0.00002 0.00000 0.00020 0.00020 2.29947 A41 1.90613 0.00002 0.00000 -0.00003 -0.00003 1.90610 A42 1.94756 0.00000 0.00000 -0.00015 -0.00015 1.94741 A43 1.88206 0.00012 0.00000 -0.00023 -0.00024 1.88182 A44 1.53734 -0.00013 0.00000 -0.00649 -0.00648 1.53086 A45 1.77887 -0.00004 0.00000 0.00106 0.00107 1.77994 A46 2.29821 0.00000 0.00000 0.00175 0.00173 2.29994 A47 1.90613 -0.00002 0.00000 0.00023 0.00023 1.90635 A48 1.94655 0.00005 0.00000 0.00149 0.00149 1.94804 A49 1.86985 -0.00004 0.00000 -0.00001 -0.00002 1.86984 A50 1.86974 0.00002 0.00000 0.00014 0.00013 1.86987 D1 -2.95440 0.00007 0.00000 0.00436 0.00436 -2.95004 D2 0.61720 0.00001 0.00000 0.00256 0.00255 0.61975 D3 -1.13689 0.00005 0.00000 0.00036 0.00036 -1.13652 D4 -0.00444 0.00005 0.00000 0.00435 0.00435 -0.00009 D5 -2.71603 0.00000 0.00000 0.00255 0.00254 -2.71349 D6 1.81307 0.00004 0.00000 0.00035 0.00036 1.81343 D7 -0.00017 -0.00002 0.00000 0.00166 0.00166 0.00149 D8 2.95048 0.00000 0.00000 0.00241 0.00241 2.95288 D9 -2.95155 0.00000 0.00000 0.00160 0.00159 -2.94996 D10 -0.00091 0.00001 0.00000 0.00235 0.00235 0.00144 D11 -0.58502 -0.00004 0.00000 -0.01190 -0.01189 -0.59691 D12 1.51917 0.00001 0.00000 -0.01278 -0.01278 1.50639 D13 -2.75949 0.00000 0.00000 -0.01271 -0.01271 -2.77220 D14 2.96755 -0.00008 0.00000 -0.01358 -0.01358 2.95397 D15 -1.21144 -0.00003 0.00000 -0.01447 -0.01447 -1.22592 D16 0.79308 -0.00004 0.00000 -0.01440 -0.01440 0.77868 D17 1.19180 -0.00005 0.00000 -0.01064 -0.01064 1.18116 D18 -2.98720 0.00000 0.00000 -0.01153 -0.01153 -2.99873 D19 -0.98268 -0.00002 0.00000 -0.01146 -0.01146 -0.99413 D20 1.00179 0.00003 0.00000 -0.00628 -0.00627 0.99551 D21 -2.95249 0.00002 0.00000 -0.00516 -0.00516 -2.95765 D22 -1.00460 0.00002 0.00000 -0.00506 -0.00506 -1.00967 D23 3.13133 0.00002 0.00000 -0.00606 -0.00605 3.12528 D24 -0.82295 0.00001 0.00000 -0.00495 -0.00494 -0.82789 D25 1.12494 0.00001 0.00000 -0.00485 -0.00484 1.12009 D26 -1.11494 0.00004 0.00000 -0.00489 -0.00488 -1.11982 D27 1.21397 0.00002 0.00000 -0.00378 -0.00377 1.21020 D28 -3.12133 0.00003 0.00000 -0.00368 -0.00367 -3.12500 D29 2.95022 -0.00001 0.00000 0.00202 0.00203 2.95225 D30 0.00105 -0.00002 0.00000 0.00125 0.00126 0.00230 D31 -0.61913 0.00002 0.00000 0.00320 0.00320 -0.61593 D32 2.71488 0.00001 0.00000 0.00243 0.00243 2.71731 D33 1.13589 -0.00003 0.00000 0.00076 0.00076 1.13665 D34 -1.81329 -0.00005 0.00000 -0.00001 -0.00001 -1.81330 D35 -1.51225 -0.00002 0.00000 -0.01399 -0.01399 -1.52624 D36 2.76637 -0.00002 0.00000 -0.01366 -0.01366 2.75271 D37 0.59133 0.00001 0.00000 -0.01233 -0.01233 0.57899 D38 1.22045 0.00000 0.00000 -0.01280 -0.01279 1.20765 D39 -0.78411 0.00000 0.00000 -0.01246 -0.01247 -0.79658 D40 -2.95916 0.00003 0.00000 -0.01114 -0.01114 -2.97030 D41 2.99289 0.00003 0.00000 -0.01146 -0.01145 2.98144 D42 0.98833 0.00003 0.00000 -0.01112 -0.01112 0.97721 D43 -1.18672 0.00006 0.00000 -0.00980 -0.00979 -1.19651 D44 -0.99688 -0.00003 0.00000 -0.00669 -0.00669 -1.00356 D45 2.95661 -0.00001 0.00000 -0.00585 -0.00586 2.95075 D46 1.00873 -0.00003 0.00000 -0.00604 -0.00604 1.00268 D47 -3.12640 -0.00003 0.00000 -0.00655 -0.00655 -3.13295 D48 0.82708 -0.00001 0.00000 -0.00571 -0.00571 0.82136 D49 -1.12080 -0.00003 0.00000 -0.00590 -0.00590 -1.12670 D50 1.11942 -0.00006 0.00000 -0.00591 -0.00592 1.11350 D51 -1.21028 -0.00004 0.00000 -0.00508 -0.00509 -1.21537 D52 3.12503 -0.00006 0.00000 -0.00527 -0.00528 3.11975 D53 -0.00387 0.00000 0.00000 0.01538 0.01539 0.01152 D54 -2.09253 -0.00002 0.00000 0.01688 0.01688 -2.07564 D55 2.17689 -0.00002 0.00000 0.01666 0.01666 2.19355 D56 2.08382 0.00003 0.00000 0.01756 0.01756 2.10138 D57 -0.00484 0.00001 0.00000 0.01906 0.01906 0.01422 D58 -2.01860 0.00001 0.00000 0.01884 0.01883 -1.99977 D59 -2.18546 0.00003 0.00000 0.01703 0.01704 -2.16843 D60 2.00906 0.00001 0.00000 0.01853 0.01853 2.02759 D61 -0.00471 0.00001 0.00000 0.01831 0.01831 0.01360 D62 1.88770 0.00001 0.00000 0.00436 0.00436 1.89206 D63 -2.17672 0.00000 0.00000 0.00418 0.00418 -2.17254 D64 -0.15380 -0.00001 0.00000 0.00405 0.00405 -0.14975 D65 -1.88846 0.00000 0.00000 -0.00216 -0.00216 -1.89062 D66 2.17596 0.00000 0.00000 -0.00212 -0.00212 2.17384 D67 0.15309 0.00002 0.00000 -0.00213 -0.00213 0.15096 D68 -0.00289 0.00001 0.00000 0.00773 0.00773 0.00484 D69 1.80962 -0.00006 0.00000 -0.00093 -0.00094 1.80868 D70 -1.92264 0.00001 0.00000 0.00650 0.00650 -1.91614 D71 -1.80920 0.00001 0.00000 0.00439 0.00439 -1.80480 D72 0.00332 -0.00007 0.00000 -0.00427 -0.00428 -0.00096 D73 2.55424 0.00001 0.00000 0.00316 0.00317 2.55740 D74 1.91858 0.00000 0.00000 0.00442 0.00442 1.92301 D75 -2.55209 -0.00007 0.00000 -0.00424 -0.00425 -2.55633 D76 -0.00117 0.00001 0.00000 0.00319 0.00320 0.00203 D77 1.89298 -0.00002 0.00000 -0.00139 -0.00140 1.89158 D78 -0.09608 -0.00001 0.00000 -0.00058 -0.00058 -0.09666 D79 -2.77770 0.00000 0.00000 -0.00068 -0.00067 -2.77837 D80 -1.88990 -0.00010 0.00000 -0.00483 -0.00482 -1.89472 D81 0.09793 0.00000 0.00000 -0.00449 -0.00450 0.09343 D82 2.77593 0.00005 0.00000 0.00153 0.00153 2.77746 Item Value Threshold Converged? Maximum Force 0.000308 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.031702 0.001800 NO RMS Displacement 0.006845 0.001200 NO Predicted change in Energy=-3.674826D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.630432 0.759359 1.414749 2 6 0 -1.027508 1.345741 0.220467 3 6 0 -0.963912 -1.363928 0.351625 4 6 0 -0.598388 -0.646596 1.482932 5 1 0 -0.186669 1.354144 2.207647 6 1 0 -0.896669 2.416026 0.066611 7 1 0 -0.785415 -2.437467 0.304084 8 1 0 -0.130933 -1.141025 2.329395 9 6 0 -2.057781 -0.846795 -0.552033 10 1 0 -3.026732 -1.222394 -0.158578 11 1 0 -1.969286 -1.274758 -1.567816 12 6 0 -2.099637 0.693655 -0.619481 13 1 0 -3.083328 1.049393 -0.244013 14 1 0 -2.046150 1.035418 -1.669582 15 6 0 2.398244 0.080239 0.345832 16 6 0 0.609367 0.666859 -0.983771 17 6 0 0.645489 -0.730336 -0.912275 18 1 0 2.225040 0.132097 1.428685 19 1 0 0.269445 1.334545 -1.752150 20 1 0 0.341870 -1.489995 -1.607075 21 1 0 3.445599 0.089662 0.019082 22 8 0 1.776718 -1.128536 -0.168099 23 8 0 1.718221 1.196279 -0.289244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388461 0.000000 3 C 2.397872 2.713587 0.000000 4 C 1.407972 2.397367 1.388534 0.000000 5 H 1.085993 2.157768 3.381839 2.167414 0.000000 6 H 2.152418 1.089174 3.791281 3.387416 2.493136 7 H 3.387816 3.791869 1.089315 2.152180 4.284666 8 H 2.167380 3.381631 2.157571 1.086036 2.498759 9 C 2.912952 2.542722 1.510157 2.512168 3.995125 10 H 3.484962 3.276567 2.129687 2.987132 4.505943 11 H 3.850436 3.309369 2.168636 3.403089 4.933859 12 C 2.510174 1.510030 2.542945 2.910355 3.476829 13 H 2.975283 2.128370 3.266623 3.468955 3.807117 14 H 3.404933 2.169382 3.318641 3.855325 4.311862 15 C 3.282783 3.654175 3.659200 3.286501 3.430884 16 C 2.701584 2.142529 2.895269 3.044414 3.360235 17 C 3.043387 2.896916 2.142208 2.700233 3.843365 18 H 2.923589 3.675839 3.683417 2.929343 2.813631 19 H 3.342135 2.360812 3.637142 3.891505 3.986028 20 H 3.890551 3.640949 2.357427 3.338195 4.787544 21 H 4.360093 4.650482 4.654815 4.363343 4.425167 22 O 3.444405 3.759882 2.799388 2.932456 3.957620 23 O 2.934393 2.796636 3.762873 3.450141 3.144517 6 7 8 9 10 6 H 0.000000 7 H 4.860573 0.000000 8 H 4.284758 2.492187 0.000000 9 C 3.518083 2.209544 3.478784 0.000000 10 H 4.222082 2.591131 3.818676 1.111192 0.000000 11 H 4.176571 2.501490 4.311111 1.105803 1.762636 12 C 2.210072 3.519102 3.992207 1.542495 2.177884 13 H 2.597239 4.211770 4.487426 2.177648 2.274097 14 H 2.498350 4.188764 4.939310 2.189014 2.888320 15 C 4.048496 4.059098 3.438422 4.639150 5.601933 16 C 2.535948 3.638794 3.846239 3.096970 4.179884 17 C 3.638140 2.537974 3.358559 2.729653 3.780924 18 H 4.100810 4.114636 2.825372 4.819132 5.651121 19 H 2.416053 4.423676 4.790382 3.408007 4.465668 20 H 4.426308 2.412675 3.980090 2.699100 3.676579 21 H 4.926410 4.936506 4.432124 5.611624 6.606370 22 O 4.445898 2.915610 3.142732 3.863957 4.804377 23 O 2.907243 4.452454 3.967321 4.301326 5.327442 11 12 13 14 15 11 H 0.000000 12 C 2.188831 0.000000 13 H 2.897451 1.111383 0.000000 14 H 2.313694 1.105611 1.763003 0.000000 15 C 4.957155 4.641018 5.597750 4.972615 0.000000 16 C 3.280310 2.733519 3.785441 2.767298 2.304788 17 C 2.750123 3.106316 4.185461 3.307011 2.304781 18 H 5.343279 4.818004 5.640755 5.353346 1.097843 19 H 3.443016 2.703003 3.687393 2.336294 3.241389 20 H 2.321488 3.421202 4.476428 3.476241 3.241629 21 H 5.805245 5.614465 6.604331 5.822830 1.097181 22 O 4.001641 4.307001 5.326273 4.642356 1.453120 23 O 4.619359 3.864936 4.804008 4.012692 1.453031 16 17 18 19 20 16 C 0.000000 17 C 1.399489 0.000000 18 H 2.952340 2.952772 0.000000 19 H 1.073201 2.260649 3.922748 0.000000 20 H 2.260991 1.073319 3.923436 2.829191 0.000000 21 H 3.063182 3.062750 1.865086 3.843821 3.843545 22 O 2.291609 1.411396 2.083245 3.293609 2.063999 23 O 1.411457 2.291455 2.083417 2.063532 3.293492 21 22 23 21 H 0.000000 22 O 2.074659 0.000000 23 O 2.074489 2.328704 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 0.598528 -0.702676 1.452967 2 6 0 0.989184 -1.356587 0.292101 3 6 0 0.992483 1.356998 0.290068 4 6 0 0.601193 0.705294 1.452050 5 1 0 0.134468 -1.246702 2.270319 6 1 0 0.832691 -2.429584 0.189694 7 1 0 0.841240 2.430981 0.188618 8 1 0 0.140323 1.252050 2.269443 9 6 0 2.079389 0.769326 -0.578178 10 1 0 3.054648 1.139792 -0.195592 11 1 0 2.008763 1.148959 -1.614368 12 6 0 2.083163 -0.773141 -0.569869 13 1 0 3.054985 -1.134154 -0.169364 14 1 0 2.028515 -1.164620 -1.602407 15 6 0 -2.404629 -0.002412 0.327205 16 6 0 -0.621698 -0.697504 -0.957339 17 6 0 -0.623353 0.701981 -0.954552 18 1 0 -2.240383 -0.005302 1.412688 19 1 0 -0.293201 -1.410280 -1.689322 20 1 0 -0.295951 1.418903 -1.683144 21 1 0 -3.449572 -0.002048 -0.007311 22 8 0 -1.749462 1.163992 -0.240084 23 8 0 -1.748300 -1.164702 -0.246912 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533751 1.0813880 0.9941750 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.1341983756 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\excercise 2\endo TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000752 0.000162 0.000142 Ang= 0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.615111437912E-02 A.U. after 14 cycles NFock= 13 Conv=0.55D-08 -V/T= 0.9998 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 0.000021345 0.000067073 -0.000173698 2 6 0.000010493 -0.000056303 0.000163710 3 6 -0.000043686 0.000117491 0.000327233 4 6 -0.000143049 -0.000180436 -0.000221744 5 1 -0.000007004 0.000002538 -0.000008150 6 1 -0.000003514 0.000003154 0.000006992 7 1 0.000046214 0.000052475 -0.000014937 8 1 -0.000018494 -0.000000935 -0.000001454 9 6 0.000015136 -0.000044938 -0.000000431 10 1 0.000011466 0.000021540 0.000051315 11 1 -0.000045649 -0.000017765 -0.000000932 12 6 0.000022846 0.000009671 0.000006918 13 1 -0.000010222 0.000001329 -0.000035830 14 1 0.000044632 0.000001396 0.000001368 15 6 -0.000006887 0.000005665 -0.000000224 16 6 0.000058242 -0.000258216 -0.000007166 17 6 -0.000013025 0.000225647 -0.000044323 18 1 -0.000011295 0.000001746 -0.000003931 19 1 -0.000042104 -0.000007984 0.000027701 20 1 0.000114252 0.000037372 0.000002936 21 1 0.000002518 0.000000646 0.000012133 22 8 -0.000034449 0.000021166 -0.000097716 23 8 0.000032234 -0.000002334 0.000010228 ------------------------------------------------------------------- Cartesian Forces: Max 0.000327233 RMS 0.000081713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000291470 RMS 0.000038864 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.11285 0.00102 0.00224 0.00404 0.00496 Eigenvalues --- 0.01068 0.01215 0.01365 0.01721 0.01975 Eigenvalues --- 0.02255 0.02348 0.02475 0.02934 0.02962 Eigenvalues --- 0.03108 0.03314 0.03397 0.03844 0.04314 Eigenvalues --- 0.04501 0.04612 0.05507 0.05669 0.05847 Eigenvalues --- 0.06584 0.06675 0.06907 0.07101 0.07176 Eigenvalues --- 0.07784 0.08525 0.08906 0.09305 0.10287 Eigenvalues --- 0.10401 0.10559 0.11637 0.14507 0.19789 Eigenvalues --- 0.23717 0.24421 0.24565 0.25157 0.25202 Eigenvalues --- 0.25234 0.26270 0.26338 0.26717 0.26814 Eigenvalues --- 0.26956 0.27599 0.28281 0.31270 0.32321 Eigenvalues --- 0.32569 0.33756 0.34099 0.37995 0.42174 Eigenvalues --- 0.46128 0.50033 0.57213 Eigenvectors required to have negative eigenvalues: R6 R10 R21 R7 R2 1 -0.59895 -0.58675 0.17779 0.16136 -0.15927 R1 D73 D75 D79 D82 1 0.15393 -0.13513 0.12597 0.10709 -0.10346 RFO step: Lambda0=3.640273145D-07 Lambda=-5.58729245D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00469578 RMS(Int)= 0.00001419 Iteration 2 RMS(Cart)= 0.00001759 RMS(Int)= 0.00000350 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000350 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62381 -0.00018 0.00000 -0.00024 -0.00024 2.62357 R2 2.66068 0.00003 0.00000 -0.00011 -0.00011 2.66057 R3 2.05223 -0.00001 0.00000 0.00005 0.00005 2.05228 R4 2.05824 0.00000 0.00000 0.00007 0.00007 2.05831 R5 2.85354 -0.00004 0.00000 0.00012 0.00012 2.85366 R6 4.04879 0.00000 0.00000 -0.00032 -0.00032 4.04848 R7 2.62395 -0.00029 0.00000 -0.00027 -0.00027 2.62368 R8 2.05851 -0.00004 0.00000 -0.00016 -0.00016 2.05835 R9 2.85378 -0.00004 0.00000 -0.00008 -0.00008 2.85370 R10 4.04819 0.00015 0.00000 -0.00106 -0.00106 4.04713 R11 2.05231 -0.00001 0.00000 -0.00004 -0.00004 2.05227 R12 2.09985 0.00000 0.00000 0.00018 0.00018 2.10002 R13 2.08966 0.00000 0.00000 -0.00021 -0.00021 2.08946 R14 2.91489 -0.00002 0.00000 0.00013 0.00013 2.91502 R15 2.10021 0.00000 0.00000 -0.00018 -0.00018 2.10003 R16 2.08930 0.00000 0.00000 0.00015 0.00015 2.08946 R17 2.07462 0.00000 0.00000 0.00002 0.00002 2.07464 R18 2.07337 0.00000 0.00000 -0.00005 -0.00005 2.07332 R19 2.74600 -0.00003 0.00000 -0.00013 -0.00013 2.74587 R20 2.74583 -0.00005 0.00000 0.00007 0.00007 2.74590 R21 2.64465 -0.00021 0.00000 -0.00028 -0.00028 2.64437 R22 2.02806 -0.00001 0.00000 0.00003 0.00003 2.02809 R23 2.66727 0.00003 0.00000 -0.00005 -0.00005 2.66722 R24 2.02828 -0.00006 0.00000 -0.00013 -0.00013 2.02815 R25 2.66715 -0.00007 0.00000 0.00018 0.00018 2.66733 A1 2.05995 0.00000 0.00000 0.00031 0.00030 2.06026 A2 2.11013 -0.00001 0.00000 -0.00023 -0.00023 2.10990 A3 2.09699 0.00001 0.00000 -0.00004 -0.00004 2.09695 A4 2.09688 0.00001 0.00000 -0.00026 -0.00026 2.09662 A5 2.09339 -0.00001 0.00000 0.00115 0.00115 2.09454 A6 1.70233 -0.00001 0.00000 -0.00026 -0.00025 1.70207 A7 2.01647 -0.00001 0.00000 -0.00042 -0.00042 2.01605 A8 1.71145 -0.00001 0.00000 0.00075 0.00075 1.71220 A9 1.66389 0.00001 0.00000 -0.00165 -0.00165 1.66224 A10 2.09619 0.00000 0.00000 0.00031 0.00031 2.09650 A11 2.09591 0.00001 0.00000 -0.00142 -0.00143 2.09448 A12 1.70130 0.00000 0.00000 0.00110 0.00111 1.70241 A13 2.01535 -0.00001 0.00000 0.00064 0.00064 2.01599 A14 1.71391 0.00000 0.00000 -0.00152 -0.00152 1.71239 A15 1.66077 0.00000 0.00000 0.00153 0.00152 1.66230 A16 2.06057 0.00002 0.00000 -0.00031 -0.00031 2.06026 A17 2.09688 -0.00001 0.00000 0.00009 0.00009 2.09696 A18 2.10963 -0.00001 0.00000 0.00025 0.00025 2.10988 A19 1.87968 0.00000 0.00000 -0.00092 -0.00092 1.87876 A20 1.93818 0.00001 0.00000 0.00074 0.00074 1.93893 A21 1.96904 -0.00002 0.00000 -0.00013 -0.00015 1.96889 A22 1.83820 0.00000 0.00000 0.00035 0.00035 1.83854 A23 1.90645 0.00001 0.00000 -0.00039 -0.00038 1.90607 A24 1.92677 0.00000 0.00000 0.00033 0.00034 1.92711 A25 1.96890 -0.00002 0.00000 0.00001 0.00000 1.96890 A26 1.87788 0.00001 0.00000 0.00085 0.00086 1.87874 A27 1.93958 -0.00001 0.00000 -0.00065 -0.00065 1.93893 A28 1.90594 0.00000 0.00000 0.00010 0.00011 1.90605 A29 1.92722 0.00002 0.00000 -0.00010 -0.00010 1.92712 A30 1.83874 0.00000 0.00000 -0.00019 -0.00019 1.83856 A31 2.03079 0.00000 0.00000 0.00000 0.00000 2.03078 A32 1.89722 0.00001 0.00000 0.00021 0.00021 1.89743 A33 1.89757 0.00001 0.00000 -0.00018 -0.00018 1.89739 A34 1.88611 0.00002 0.00000 0.00000 0.00000 1.88611 A35 1.88598 0.00001 0.00000 0.00013 0.00013 1.88611 A36 1.85894 -0.00005 0.00000 -0.00019 -0.00019 1.85875 A37 1.88320 0.00003 0.00000 -0.00074 -0.00075 1.88245 A38 1.53409 -0.00003 0.00000 -0.00129 -0.00129 1.53280 A39 1.77703 -0.00002 0.00000 0.00173 0.00173 1.77877 A40 2.29947 0.00000 0.00000 0.00023 0.00022 2.29969 A41 1.90610 0.00001 0.00000 0.00015 0.00015 1.90625 A42 1.94741 -0.00001 0.00000 0.00000 0.00001 1.94742 A43 1.88182 -0.00003 0.00000 0.00085 0.00085 1.88266 A44 1.53086 0.00005 0.00000 0.00278 0.00279 1.53364 A45 1.77994 0.00000 0.00000 -0.00108 -0.00107 1.77886 A46 2.29994 0.00000 0.00000 -0.00060 -0.00061 2.29934 A47 1.90635 0.00002 0.00000 -0.00020 -0.00020 1.90616 A48 1.94804 -0.00004 0.00000 -0.00084 -0.00084 1.94720 A49 1.86984 0.00002 0.00000 -0.00005 -0.00005 1.86978 A50 1.86987 -0.00001 0.00000 -0.00009 -0.00009 1.86978 D1 -2.95004 0.00000 0.00000 -0.00039 -0.00039 -2.95043 D2 0.61975 -0.00001 0.00000 -0.00155 -0.00155 0.61820 D3 -1.13652 -0.00001 0.00000 0.00027 0.00027 -1.13625 D4 -0.00009 0.00000 0.00000 -0.00016 -0.00016 -0.00025 D5 -2.71349 0.00000 0.00000 -0.00132 -0.00132 -2.71481 D6 1.81343 0.00000 0.00000 0.00050 0.00050 1.81392 D7 0.00149 0.00001 0.00000 -0.00127 -0.00127 0.00022 D8 2.95288 0.00000 0.00000 -0.00107 -0.00107 2.95181 D9 -2.94996 0.00001 0.00000 -0.00148 -0.00148 -2.95143 D10 0.00144 -0.00001 0.00000 -0.00128 -0.00128 0.00016 D11 -0.59691 0.00002 0.00000 0.00848 0.00848 -0.58843 D12 1.50639 0.00001 0.00000 0.00919 0.00919 1.51558 D13 -2.77220 0.00001 0.00000 0.00911 0.00911 -2.76309 D14 2.95397 0.00001 0.00000 0.00735 0.00735 2.96132 D15 -1.22592 0.00000 0.00000 0.00806 0.00806 -1.21786 D16 0.77868 0.00001 0.00000 0.00798 0.00798 0.78666 D17 1.18116 0.00001 0.00000 0.00742 0.00742 1.18858 D18 -2.99873 0.00001 0.00000 0.00814 0.00813 -2.99060 D19 -0.99413 0.00001 0.00000 0.00806 0.00806 -0.98608 D20 0.99551 -0.00001 0.00000 0.00393 0.00393 0.99945 D21 -2.95765 -0.00001 0.00000 0.00346 0.00346 -2.95420 D22 -1.00967 -0.00003 0.00000 0.00326 0.00326 -1.00640 D23 3.12528 0.00000 0.00000 0.00378 0.00379 3.12906 D24 -0.82789 0.00000 0.00000 0.00331 0.00331 -0.82458 D25 1.12009 -0.00002 0.00000 0.00312 0.00312 1.12321 D26 -1.11982 -0.00001 0.00000 0.00315 0.00315 -1.11666 D27 1.21020 -0.00001 0.00000 0.00267 0.00267 1.21288 D28 -3.12500 -0.00002 0.00000 0.00248 0.00248 -3.12251 D29 2.95225 -0.00003 0.00000 -0.00140 -0.00140 2.95085 D30 0.00230 -0.00001 0.00000 -0.00158 -0.00158 0.00073 D31 -0.61593 -0.00003 0.00000 -0.00252 -0.00251 -0.61844 D32 2.71731 -0.00001 0.00000 -0.00269 -0.00269 2.71462 D33 1.13665 -0.00002 0.00000 -0.00038 -0.00038 1.13627 D34 -1.81330 -0.00001 0.00000 -0.00056 -0.00056 -1.81386 D35 -1.52624 0.00002 0.00000 0.01051 0.01051 -1.51573 D36 2.75271 0.00002 0.00000 0.01023 0.01022 2.76294 D37 0.57899 0.00002 0.00000 0.00932 0.00932 0.58831 D38 1.20765 0.00002 0.00000 0.00940 0.00940 1.21705 D39 -0.79658 0.00002 0.00000 0.00911 0.00911 -0.78747 D40 -2.97030 0.00002 0.00000 0.00821 0.00821 -2.96209 D41 2.98144 0.00002 0.00000 0.00858 0.00858 2.99003 D42 0.97721 0.00001 0.00000 0.00830 0.00830 0.98551 D43 -1.19651 0.00002 0.00000 0.00739 0.00740 -1.18912 D44 -1.00356 0.00001 0.00000 0.00435 0.00435 -0.99921 D45 2.95075 -0.00001 0.00000 0.00366 0.00366 2.95441 D46 1.00268 0.00002 0.00000 0.00397 0.00397 1.00665 D47 -3.13295 0.00002 0.00000 0.00412 0.00412 -3.12883 D48 0.82136 0.00000 0.00000 0.00343 0.00343 0.82480 D49 -1.12670 0.00003 0.00000 0.00374 0.00374 -1.12296 D50 1.11350 0.00002 0.00000 0.00342 0.00341 1.11691 D51 -1.21537 0.00001 0.00000 0.00273 0.00272 -1.21265 D52 3.11975 0.00004 0.00000 0.00303 0.00303 3.12278 D53 0.01152 -0.00001 0.00000 -0.01140 -0.01140 0.00012 D54 -2.07564 -0.00001 0.00000 -0.01255 -0.01255 -2.08819 D55 2.19355 -0.00002 0.00000 -0.01233 -0.01233 2.18122 D56 2.10138 -0.00002 0.00000 -0.01291 -0.01291 2.08847 D57 0.01422 -0.00002 0.00000 -0.01406 -0.01406 0.00016 D58 -1.99977 -0.00003 0.00000 -0.01384 -0.01384 -2.01362 D59 -2.16843 -0.00001 0.00000 -0.01253 -0.01252 -2.18095 D60 2.02759 -0.00002 0.00000 -0.01368 -0.01367 2.01392 D61 0.01360 -0.00002 0.00000 -0.01346 -0.01346 0.00015 D62 1.89206 -0.00002 0.00000 -0.00294 -0.00294 1.88912 D63 -2.17254 -0.00001 0.00000 -0.00280 -0.00280 -2.17535 D64 -0.14975 -0.00001 0.00000 -0.00274 -0.00274 -0.15249 D65 -1.89062 0.00001 0.00000 0.00130 0.00130 -1.88932 D66 2.17384 0.00000 0.00000 0.00133 0.00133 2.17517 D67 0.15096 0.00000 0.00000 0.00136 0.00136 0.15232 D68 0.00484 -0.00001 0.00000 -0.00495 -0.00495 -0.00011 D69 1.80868 0.00003 0.00000 -0.00040 -0.00041 1.80827 D70 -1.91614 0.00000 0.00000 -0.00403 -0.00403 -1.92017 D71 -1.80480 0.00000 0.00000 -0.00246 -0.00246 -1.80726 D72 -0.00096 0.00004 0.00000 0.00208 0.00208 0.00113 D73 2.55740 0.00000 0.00000 -0.00154 -0.00154 2.55587 D74 1.92301 -0.00001 0.00000 -0.00324 -0.00324 1.91977 D75 -2.55633 0.00003 0.00000 0.00131 0.00131 -2.55503 D76 0.00203 -0.00001 0.00000 -0.00231 -0.00231 -0.00029 D77 1.89158 0.00003 0.00000 0.00057 0.00057 1.89215 D78 -0.09666 0.00000 0.00000 0.00054 0.00054 -0.09612 D79 -2.77837 -0.00001 0.00000 -0.00014 -0.00014 -2.77851 D80 -1.89472 0.00004 0.00000 0.00277 0.00277 -1.89195 D81 0.09343 0.00001 0.00000 0.00314 0.00314 0.09657 D82 2.77746 0.00000 0.00000 0.00034 0.00034 2.77780 Item Value Threshold Converged? Maximum Force 0.000291 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.023441 0.001800 NO RMS Displacement 0.004696 0.001200 NO Predicted change in Energy=-2.620733D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.631828 0.759568 1.414882 2 6 0 -1.029068 1.345701 0.220680 3 6 0 -0.961602 -1.363699 0.351458 4 6 0 -0.596945 -0.646275 1.482808 5 1 0 -0.190070 1.355087 2.208386 6 1 0 -0.900424 2.416437 0.067841 7 1 0 -0.780048 -2.436578 0.302501 8 1 0 -0.128298 -1.139987 2.329003 9 6 0 -2.059324 -0.848178 -0.548367 10 1 0 -3.026600 -1.219085 -0.146174 11 1 0 -1.978833 -1.281324 -1.562499 12 6 0 -2.097727 0.692116 -0.622631 13 1 0 -3.083160 1.051413 -0.255488 14 1 0 -2.036592 1.029225 -1.673904 15 6 0 2.397834 0.077569 0.345979 16 6 0 0.609883 0.669949 -0.982197 17 6 0 0.644268 -0.727333 -0.914591 18 1 0 2.223163 0.125541 1.428787 19 1 0 0.270616 1.340388 -1.748492 20 1 0 0.340839 -1.484166 -1.612445 21 1 0 3.445616 0.087781 0.020712 22 8 0 1.776479 -1.128832 -0.173512 23 8 0 1.718971 1.196267 -0.285742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388333 0.000000 3 C 2.397475 2.713393 0.000000 4 C 1.407916 2.397429 1.388390 0.000000 5 H 1.086021 2.157540 3.381604 2.167363 0.000000 6 H 2.152179 1.089213 3.791254 3.387393 2.492589 7 H 3.387435 3.791351 1.089233 2.152170 4.284530 8 H 2.167365 3.381576 2.157575 1.086015 2.498752 9 C 2.911518 2.542826 1.510113 2.510973 3.993516 10 H 3.476622 3.271520 2.129030 2.980758 4.496245 11 H 3.852851 3.314067 2.169049 3.403938 4.936589 12 C 2.510950 1.510092 2.542835 2.911445 3.477548 13 H 2.980660 2.128998 3.271415 3.476360 3.812198 14 H 3.403921 2.169035 3.314179 3.852884 4.311381 15 C 3.284285 3.656161 3.655557 3.284057 3.434802 16 C 2.701085 2.142361 2.895501 3.043867 3.359934 17 C 3.043967 2.895921 2.141649 2.700870 3.845202 18 H 2.924578 3.677678 3.677119 2.924316 2.818378 19 H 3.340462 2.359416 3.638714 3.891117 3.983633 20 H 3.891674 3.639386 2.359614 3.340971 4.789778 21 H 4.361256 4.652435 4.651856 4.361062 4.428341 22 O 3.448042 3.761621 2.797828 2.934177 3.963661 23 O 2.934124 2.798305 3.760974 3.447636 3.144891 6 7 8 9 10 6 H 0.000000 7 H 4.860176 0.000000 8 H 4.284528 2.492516 0.000000 9 C 3.518589 2.209873 3.477538 0.000000 10 H 4.217042 2.594339 3.812206 1.111285 0.000000 11 H 4.182632 2.499985 4.311409 1.105694 1.762858 12 C 2.209879 3.518647 3.993419 1.542561 2.177730 13 H 2.594641 4.216843 4.495891 2.177720 2.273832 14 H 2.499782 4.182927 4.936632 2.189062 2.892918 15 C 4.052921 4.052377 3.434555 4.639302 5.598930 16 C 2.536498 3.637701 3.845103 3.101223 4.182272 17 C 3.637929 2.536042 3.359768 2.730958 3.782533 18 H 4.105749 4.105150 2.818034 4.816322 5.643451 19 H 2.414183 4.424471 4.789296 3.414490 4.471013 20 H 4.424793 2.414641 3.984163 2.701393 3.682372 21 H 4.930814 4.930318 4.428146 5.612864 6.604948 22 O 4.448932 2.910776 3.144976 3.864281 4.804005 23 O 2.911197 4.448448 3.963253 4.303980 5.326711 11 12 13 14 15 11 H 0.000000 12 C 2.189053 0.000000 13 H 2.893005 1.111290 0.000000 14 H 2.313954 1.105692 1.762867 0.000000 15 C 4.964282 4.639606 5.599234 4.964848 0.000000 16 C 3.293277 2.731471 3.783145 2.758872 2.304720 17 C 2.758142 3.101389 4.182352 3.293792 2.304756 18 H 5.346385 4.816577 5.643676 5.346855 1.097855 19 H 3.459478 2.701271 3.682442 2.329291 3.241385 20 H 2.329059 3.415046 4.471494 3.460216 3.241245 21 H 5.814263 5.613178 6.605285 5.814865 1.097156 22 O 4.006858 4.304304 5.326939 4.631188 1.453051 23 O 4.630585 3.864563 4.804410 4.007388 1.453070 16 17 18 19 20 16 C 0.000000 17 C 1.399339 0.000000 18 H 2.951592 2.951563 0.000000 19 H 1.073219 2.260636 3.922167 0.000000 20 H 2.260489 1.073250 3.922167 2.828700 0.000000 21 H 3.063679 3.063781 1.865072 3.844442 3.844198 22 O 2.291404 1.411490 2.083348 3.293210 2.063457 23 O 1.411430 2.291435 2.083332 2.063526 3.293039 21 22 23 21 H 0.000000 22 O 2.074582 0.000000 23 O 2.074599 2.328516 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 0.600400 -0.704563 1.452278 2 6 0 0.990976 -1.356790 0.290590 3 6 0 0.990181 1.356603 0.291436 4 6 0 0.600110 0.703352 1.452787 5 1 0 0.138578 -1.250367 2.269750 6 1 0 0.836721 -2.430131 0.187983 7 1 0 0.835761 2.430044 0.189916 8 1 0 0.138201 1.248384 2.270716 9 6 0 2.080775 0.771766 -0.574019 10 1 0 3.054252 1.137625 -0.182301 11 1 0 2.017967 1.157703 -1.608266 12 6 0 2.081275 -0.770795 -0.574417 13 1 0 3.054939 -1.136207 -0.182731 14 1 0 2.018869 -1.156252 -1.608865 15 6 0 -2.404021 -0.000285 0.328012 16 6 0 -0.622448 -0.699341 -0.956140 17 6 0 -0.622450 0.699998 -0.955540 18 1 0 -2.237929 -0.000631 1.413230 19 1 0 -0.294821 -1.413838 -1.686862 20 1 0 -0.295537 1.414862 -1.686267 21 1 0 -3.449508 -0.000309 -0.004715 22 8 0 -1.749289 1.164223 -0.243479 23 8 0 -1.748996 -1.164293 -0.244210 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533612 1.0814621 0.9943105 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.1432305607 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\excercise 2\endo TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000329 -0.000073 -0.000077 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.615376124932E-02 A.U. after 14 cycles NFock= 13 Conv=0.58D-08 -V/T= 0.9998 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 0.000000181 0.000015483 0.000000999 2 6 0.000007339 -0.000003922 -0.000014629 3 6 0.000006151 0.000012143 0.000000058 4 6 -0.000000248 -0.000026469 -0.000005827 5 1 -0.000003086 0.000000893 0.000001479 6 1 -0.000004816 0.000002150 0.000005333 7 1 0.000004899 0.000002668 -0.000003361 8 1 -0.000002282 -0.000001485 0.000000263 9 6 -0.000003132 -0.000000589 0.000001460 10 1 0.000000043 0.000001544 0.000001337 11 1 -0.000001514 -0.000001363 0.000000505 12 6 0.000001042 0.000001567 0.000003733 13 1 0.000000266 0.000000002 -0.000000204 14 1 0.000000150 0.000000014 0.000000257 15 6 0.000001354 -0.000004518 0.000003202 16 6 -0.000014188 0.000030113 0.000015003 17 6 0.000010257 -0.000024481 -0.000003957 18 1 -0.000001034 0.000000135 0.000000346 19 1 0.000006269 -0.000000758 -0.000005971 20 1 -0.000011730 -0.000005116 0.000005998 21 1 0.000000688 -0.000000027 0.000001178 22 8 0.000004930 0.000000717 0.000003088 23 8 -0.000001539 0.000001297 -0.000010289 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030113 RMS 0.000007717 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022079 RMS 0.000003217 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.11097 0.00102 0.00223 0.00399 0.00488 Eigenvalues --- 0.01069 0.01182 0.01363 0.01720 0.01977 Eigenvalues --- 0.02244 0.02346 0.02473 0.02938 0.02963 Eigenvalues --- 0.03111 0.03313 0.03384 0.03845 0.04302 Eigenvalues --- 0.04501 0.04606 0.05512 0.05665 0.05816 Eigenvalues --- 0.06584 0.06674 0.06908 0.07102 0.07175 Eigenvalues --- 0.07784 0.08524 0.08905 0.09305 0.10287 Eigenvalues --- 0.10402 0.10560 0.11638 0.14510 0.19792 Eigenvalues --- 0.23718 0.24421 0.24566 0.25157 0.25202 Eigenvalues --- 0.25234 0.26270 0.26339 0.26717 0.26814 Eigenvalues --- 0.26956 0.27599 0.28281 0.31271 0.32323 Eigenvalues --- 0.32570 0.33775 0.34101 0.37992 0.42181 Eigenvalues --- 0.46132 0.50028 0.57240 Eigenvectors required to have negative eigenvalues: R6 R10 R21 R7 R2 1 -0.60072 -0.58744 0.17602 0.15903 -0.15903 R1 D73 D75 D79 D82 1 0.15236 -0.13418 0.12664 0.10649 -0.10418 RFO step: Lambda0=5.842184167D-10 Lambda=-2.91171583D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00015609 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62357 0.00000 0.00000 0.00003 0.00003 2.62360 R2 2.66057 0.00002 0.00000 0.00005 0.00005 2.66062 R3 2.05228 0.00000 0.00000 -0.00001 -0.00001 2.05227 R4 2.05831 0.00000 0.00000 0.00002 0.00002 2.05834 R5 2.85366 0.00000 0.00000 0.00002 0.00002 2.85368 R6 4.04848 0.00000 0.00000 -0.00052 -0.00052 4.04795 R7 2.62368 -0.00001 0.00000 -0.00007 -0.00007 2.62361 R8 2.05835 0.00000 0.00000 -0.00001 -0.00001 2.05834 R9 2.85370 0.00000 0.00000 -0.00002 -0.00002 2.85368 R10 4.04713 -0.00001 0.00000 0.00066 0.00066 4.04779 R11 2.05227 0.00000 0.00000 0.00000 0.00000 2.05227 R12 2.10002 0.00000 0.00000 0.00001 0.00001 2.10003 R13 2.08946 0.00000 0.00000 0.00000 0.00000 2.08945 R14 2.91502 0.00000 0.00000 0.00000 0.00000 2.91502 R15 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 R16 2.08946 0.00000 0.00000 0.00000 0.00000 2.08945 R17 2.07464 0.00000 0.00000 0.00000 0.00000 2.07465 R18 2.07332 0.00000 0.00000 0.00000 0.00000 2.07332 R19 2.74587 0.00000 0.00000 0.00003 0.00003 2.74589 R20 2.74590 0.00001 0.00000 -0.00001 -0.00001 2.74590 R21 2.64437 0.00002 0.00000 0.00004 0.00004 2.64441 R22 2.02809 0.00000 0.00000 0.00003 0.00003 2.02812 R23 2.66722 0.00000 0.00000 0.00004 0.00004 2.66726 R24 2.02815 0.00000 0.00000 -0.00002 -0.00002 2.02812 R25 2.66733 0.00000 0.00000 -0.00006 -0.00006 2.66726 A1 2.06026 0.00000 0.00000 -0.00001 -0.00001 2.06025 A2 2.10990 0.00000 0.00000 0.00001 0.00001 2.10991 A3 2.09695 0.00000 0.00000 0.00001 0.00001 2.09696 A4 2.09662 0.00000 0.00000 -0.00007 -0.00007 2.09655 A5 2.09454 0.00000 0.00000 -0.00003 -0.00003 2.09451 A6 1.70207 0.00000 0.00000 0.00017 0.00017 1.70224 A7 2.01605 0.00000 0.00000 -0.00003 -0.00003 2.01602 A8 1.71220 0.00000 0.00000 0.00011 0.00011 1.71231 A9 1.66224 0.00000 0.00000 0.00004 0.00004 1.66228 A10 2.09650 0.00000 0.00000 0.00005 0.00005 2.09655 A11 2.09448 0.00000 0.00000 0.00002 0.00002 2.09450 A12 1.70241 0.00000 0.00000 -0.00012 -0.00012 1.70229 A13 2.01599 0.00000 0.00000 0.00003 0.00003 2.01602 A14 1.71239 0.00000 0.00000 -0.00011 -0.00011 1.71229 A15 1.66230 0.00000 0.00000 -0.00001 -0.00001 1.66229 A16 2.06026 0.00000 0.00000 -0.00001 -0.00001 2.06025 A17 2.09696 0.00000 0.00000 0.00000 0.00000 2.09696 A18 2.10988 0.00000 0.00000 0.00003 0.00003 2.10991 A19 1.87876 0.00000 0.00000 -0.00002 -0.00002 1.87874 A20 1.93893 0.00000 0.00000 0.00001 0.00001 1.93894 A21 1.96889 0.00000 0.00000 0.00000 0.00000 1.96889 A22 1.83854 0.00000 0.00000 0.00000 0.00000 1.83855 A23 1.90607 0.00000 0.00000 -0.00002 -0.00002 1.90605 A24 1.92711 0.00000 0.00000 0.00002 0.00002 1.92713 A25 1.96890 0.00000 0.00000 -0.00001 -0.00001 1.96889 A26 1.87874 0.00000 0.00000 0.00000 0.00000 1.87874 A27 1.93893 0.00000 0.00000 0.00001 0.00001 1.93894 A28 1.90605 0.00000 0.00000 0.00000 0.00000 1.90605 A29 1.92712 0.00000 0.00000 0.00000 0.00000 1.92713 A30 1.83856 0.00000 0.00000 0.00000 0.00000 1.83855 A31 2.03078 0.00000 0.00000 0.00000 0.00000 2.03079 A32 1.89743 0.00000 0.00000 -0.00002 -0.00002 1.89742 A33 1.89739 0.00000 0.00000 0.00002 0.00002 1.89741 A34 1.88611 0.00000 0.00000 0.00000 0.00000 1.88611 A35 1.88611 0.00000 0.00000 0.00000 0.00000 1.88611 A36 1.85875 0.00000 0.00000 -0.00001 -0.00001 1.85873 A37 1.88245 0.00000 0.00000 0.00008 0.00008 1.88253 A38 1.53280 0.00000 0.00000 0.00032 0.00032 1.53313 A39 1.77877 0.00000 0.00000 0.00010 0.00010 1.77887 A40 2.29969 0.00000 0.00000 -0.00015 -0.00015 2.29954 A41 1.90625 0.00000 0.00000 -0.00006 -0.00006 1.90620 A42 1.94742 0.00000 0.00000 -0.00008 -0.00008 1.94734 A43 1.88266 0.00000 0.00000 -0.00011 -0.00011 1.88256 A44 1.53364 -0.00001 0.00000 -0.00044 -0.00044 1.53320 A45 1.77886 0.00000 0.00000 -0.00001 -0.00001 1.77885 A46 2.29934 0.00000 0.00000 0.00016 0.00016 2.29950 A47 1.90616 0.00000 0.00000 0.00004 0.00004 1.90619 A48 1.94720 0.00000 0.00000 0.00013 0.00013 1.94733 A49 1.86978 0.00000 0.00000 -0.00001 -0.00001 1.86978 A50 1.86978 0.00000 0.00000 0.00000 0.00000 1.86978 D1 -2.95043 0.00000 0.00000 -0.00022 -0.00022 -2.95065 D2 0.61820 0.00000 0.00000 0.00014 0.00014 0.61834 D3 -1.13625 0.00000 0.00000 0.00000 0.00000 -1.13626 D4 -0.00025 0.00000 0.00000 -0.00021 -0.00021 -0.00046 D5 -2.71481 0.00000 0.00000 0.00016 0.00016 -2.71466 D6 1.81392 0.00000 0.00000 0.00001 0.00001 1.81394 D7 0.00022 0.00000 0.00000 -0.00021 -0.00021 0.00001 D8 2.95181 0.00000 0.00000 -0.00013 -0.00013 2.95168 D9 -2.95143 0.00000 0.00000 -0.00023 -0.00023 -2.95166 D10 0.00016 0.00000 0.00000 -0.00014 -0.00014 0.00002 D11 -0.58843 0.00000 0.00000 0.00005 0.00005 -0.58838 D12 1.51558 0.00000 0.00000 0.00005 0.00005 1.51563 D13 -2.76309 0.00000 0.00000 0.00005 0.00005 -2.76304 D14 2.96132 0.00000 0.00000 0.00041 0.00041 2.96172 D15 -1.21786 0.00000 0.00000 0.00040 0.00040 -1.21745 D16 0.78666 0.00000 0.00000 0.00040 0.00040 0.78707 D17 1.18858 0.00000 0.00000 0.00027 0.00027 1.18885 D18 -2.99060 0.00000 0.00000 0.00027 0.00027 -2.99033 D19 -0.98608 0.00000 0.00000 0.00026 0.00026 -0.98581 D20 0.99945 0.00000 0.00000 -0.00007 -0.00007 0.99938 D21 -2.95420 0.00000 0.00000 -0.00007 -0.00007 -2.95427 D22 -1.00640 0.00000 0.00000 -0.00008 -0.00008 -1.00649 D23 3.12906 0.00000 0.00000 -0.00008 -0.00008 3.12899 D24 -0.82458 0.00000 0.00000 -0.00008 -0.00008 -0.82466 D25 1.12321 0.00000 0.00000 -0.00009 -0.00009 1.12312 D26 -1.11666 0.00000 0.00000 -0.00008 -0.00008 -1.11674 D27 1.21288 0.00000 0.00000 -0.00009 -0.00009 1.21279 D28 -3.12251 0.00000 0.00000 -0.00009 -0.00009 -3.12261 D29 2.95085 0.00000 0.00000 -0.00019 -0.00019 2.95066 D30 0.00073 0.00000 0.00000 -0.00027 -0.00027 0.00046 D31 -0.61844 0.00000 0.00000 0.00008 0.00008 -0.61836 D32 2.71462 0.00000 0.00000 0.00000 0.00000 2.71462 D33 1.13627 0.00000 0.00000 0.00000 0.00000 1.13627 D34 -1.81386 0.00000 0.00000 -0.00007 -0.00007 -1.81393 D35 -1.51573 0.00000 0.00000 0.00015 0.00015 -1.51558 D36 2.76294 0.00000 0.00000 0.00015 0.00015 2.76309 D37 0.58831 0.00000 0.00000 0.00011 0.00011 0.58842 D38 1.21705 0.00000 0.00000 0.00041 0.00041 1.21746 D39 -0.78747 0.00000 0.00000 0.00041 0.00041 -0.78705 D40 -2.96209 0.00000 0.00000 0.00037 0.00037 -2.96172 D41 2.99003 0.00000 0.00000 0.00029 0.00029 2.99032 D42 0.98551 0.00000 0.00000 0.00029 0.00029 0.98580 D43 -1.18912 0.00000 0.00000 0.00025 0.00025 -1.18886 D44 -0.99921 0.00000 0.00000 -0.00008 -0.00008 -0.99929 D45 2.95441 0.00000 0.00000 -0.00005 -0.00005 2.95437 D46 1.00665 0.00000 0.00000 -0.00008 -0.00008 1.00657 D47 -3.12883 0.00000 0.00000 -0.00007 -0.00007 -3.12890 D48 0.82480 0.00000 0.00000 -0.00004 -0.00004 0.82476 D49 -1.12296 0.00000 0.00000 -0.00007 -0.00007 -1.12304 D50 1.11691 0.00000 0.00000 -0.00008 -0.00008 1.11683 D51 -1.21265 0.00000 0.00000 -0.00005 -0.00005 -1.21270 D52 3.12278 0.00000 0.00000 -0.00008 -0.00008 3.12270 D53 0.00012 0.00000 0.00000 -0.00014 -0.00014 -0.00002 D54 -2.08819 0.00000 0.00000 -0.00014 -0.00014 -2.08833 D55 2.18122 0.00000 0.00000 -0.00014 -0.00014 2.18108 D56 2.08847 0.00000 0.00000 -0.00019 -0.00019 2.08828 D57 0.00016 0.00000 0.00000 -0.00018 -0.00018 -0.00003 D58 -2.01362 0.00000 0.00000 -0.00018 -0.00018 -2.01380 D59 -2.18095 0.00000 0.00000 -0.00018 -0.00018 -2.18113 D60 2.01392 0.00000 0.00000 -0.00018 -0.00018 2.01374 D61 0.00015 0.00000 0.00000 -0.00017 -0.00017 -0.00003 D62 1.88912 0.00000 0.00000 -0.00015 -0.00015 1.88897 D63 -2.17535 0.00000 0.00000 -0.00015 -0.00015 -2.17550 D64 -0.15249 0.00000 0.00000 -0.00015 -0.00015 -0.15265 D65 -1.88932 0.00000 0.00000 0.00032 0.00032 -1.88900 D66 2.17517 0.00000 0.00000 0.00030 0.00030 2.17547 D67 0.15232 0.00000 0.00000 0.00030 0.00030 0.15262 D68 -0.00011 0.00000 0.00000 0.00006 0.00006 -0.00005 D69 1.80827 -0.00001 0.00000 -0.00059 -0.00059 1.80768 D70 -1.92017 0.00000 0.00000 0.00011 0.00011 -1.92006 D71 -1.80726 0.00000 0.00000 -0.00040 -0.00040 -1.80766 D72 0.00113 -0.00001 0.00000 -0.00106 -0.00106 0.00007 D73 2.55587 0.00000 0.00000 -0.00035 -0.00035 2.55551 D74 1.91977 0.00000 0.00000 0.00020 0.00020 1.91997 D75 -2.55503 0.00000 0.00000 -0.00046 -0.00046 -2.55549 D76 -0.00029 0.00000 0.00000 0.00024 0.00024 -0.00004 D77 1.89215 0.00000 0.00000 -0.00022 -0.00022 1.89193 D78 -0.09612 0.00000 0.00000 -0.00034 -0.00034 -0.09646 D79 -2.77851 0.00000 0.00000 0.00016 0.00016 -2.77836 D80 -1.89195 0.00000 0.00000 0.00006 0.00006 -1.89189 D81 0.09657 0.00000 0.00000 -0.00005 -0.00005 0.09652 D82 2.77780 0.00000 0.00000 0.00052 0.00052 2.77832 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000576 0.001800 YES RMS Displacement 0.000156 0.001200 YES Predicted change in Energy=-1.426659D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3883 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4079 -DE/DX = 0.0 ! ! R3 R(1,5) 1.086 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0892 -DE/DX = 0.0 ! ! R5 R(2,12) 1.5101 -DE/DX = 0.0 ! ! R6 R(2,16) 2.1424 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3884 -DE/DX = 0.0 ! ! R8 R(3,7) 1.0892 -DE/DX = 0.0 ! ! R9 R(3,9) 1.5101 -DE/DX = 0.0 ! ! R10 R(3,17) 2.1416 -DE/DX = 0.0 ! ! R11 R(4,8) 1.086 -DE/DX = 0.0 ! ! R12 R(9,10) 1.1113 -DE/DX = 0.0 ! ! R13 R(9,11) 1.1057 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5426 -DE/DX = 0.0 ! ! R15 R(12,13) 1.1113 -DE/DX = 0.0 ! ! R16 R(12,14) 1.1057 -DE/DX = 0.0 ! ! R17 R(15,18) 1.0979 -DE/DX = 0.0 ! ! R18 R(15,21) 1.0972 -DE/DX = 0.0 ! ! R19 R(15,22) 1.4531 -DE/DX = 0.0 ! ! R20 R(15,23) 1.4531 -DE/DX = 0.0 ! ! R21 R(16,17) 1.3993 -DE/DX = 0.0 ! ! R22 R(16,19) 1.0732 -DE/DX = 0.0 ! ! R23 R(16,23) 1.4114 -DE/DX = 0.0 ! ! R24 R(17,20) 1.0732 -DE/DX = 0.0 ! ! R25 R(17,22) 1.4115 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.0441 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.8884 -DE/DX = 0.0 ! ! A3 A(4,1,5) 120.1465 -DE/DX = 0.0 ! ! A4 A(1,2,6) 120.1277 -DE/DX = 0.0 ! ! A5 A(1,2,12) 120.0081 -DE/DX = 0.0 ! ! A6 A(1,2,16) 97.5217 -DE/DX = 0.0 ! ! A7 A(6,2,12) 115.5113 -DE/DX = 0.0 ! ! A8 A(6,2,16) 98.1018 -DE/DX = 0.0 ! ! A9 A(12,2,16) 95.2393 -DE/DX = 0.0 ! ! A10 A(4,3,7) 120.1205 -DE/DX = 0.0 ! ! A11 A(4,3,9) 120.0047 -DE/DX = 0.0 ! ! A12 A(4,3,17) 97.5407 -DE/DX = 0.0 ! ! A13 A(7,3,9) 115.5079 -DE/DX = 0.0 ! ! A14 A(7,3,17) 98.113 -DE/DX = 0.0 ! ! A15 A(9,3,17) 95.2427 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.044 -DE/DX = 0.0 ! ! A17 A(1,4,8) 120.1472 -DE/DX = 0.0 ! ! A18 A(3,4,8) 120.8873 -DE/DX = 0.0 ! ! A19 A(3,9,10) 107.6451 -DE/DX = 0.0 ! ! A20 A(3,9,11) 111.0924 -DE/DX = 0.0 ! ! A21 A(3,9,12) 112.8091 -DE/DX = 0.0 ! ! A22 A(10,9,11) 105.3409 -DE/DX = 0.0 ! ! A23 A(10,9,12) 109.2098 -DE/DX = 0.0 ! ! A24 A(11,9,12) 110.4152 -DE/DX = 0.0 ! ! A25 A(2,12,9) 112.8097 -DE/DX = 0.0 ! ! A26 A(2,12,13) 107.6438 -DE/DX = 0.0 ! ! A27 A(2,12,14) 111.0928 -DE/DX = 0.0 ! ! A28 A(9,12,13) 109.2087 -DE/DX = 0.0 ! ! A29 A(9,12,14) 110.416 -DE/DX = 0.0 ! ! A30 A(13,12,14) 105.3414 -DE/DX = 0.0 ! ! A31 A(18,15,21) 116.3553 -DE/DX = 0.0 ! ! A32 A(18,15,22) 108.715 -DE/DX = 0.0 ! ! A33 A(18,15,23) 108.7124 -DE/DX = 0.0 ! ! A34 A(21,15,22) 108.0661 -DE/DX = 0.0 ! ! A35 A(21,15,23) 108.0662 -DE/DX = 0.0 ! ! A36 A(22,15,23) 106.4984 -DE/DX = 0.0 ! ! A37 A(2,16,17) 107.8564 -DE/DX = 0.0 ! ! A38 A(2,16,19) 87.8231 -DE/DX = 0.0 ! ! A39 A(2,16,23) 101.9158 -DE/DX = 0.0 ! ! A40 A(17,16,19) 131.7625 -DE/DX = 0.0 ! ! A41 A(17,16,23) 109.2203 -DE/DX = 0.0 ! ! A42 A(19,16,23) 111.5788 -DE/DX = 0.0 ! ! A43 A(3,17,16) 107.8687 -DE/DX = 0.0 ! ! A44 A(3,17,20) 87.8714 -DE/DX = 0.0 ! ! A45 A(3,17,22) 101.9214 -DE/DX = 0.0 ! ! A46 A(16,17,20) 131.7423 -DE/DX = 0.0 ! ! A47 A(16,17,22) 109.2147 -DE/DX = 0.0 ! ! A48 A(20,17,22) 111.5666 -DE/DX = 0.0 ! ! A49 A(15,22,17) 107.1308 -DE/DX = 0.0 ! ! A50 A(15,23,16) 107.1305 -DE/DX = 0.0 ! ! D1 D(4,1,2,6) -169.0471 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) 35.4201 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) -65.1025 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) -0.0144 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -155.5472 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) 103.9302 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0125 -DE/DX = 0.0 ! ! D8 D(2,1,4,8) 169.1263 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -169.1046 -DE/DX = 0.0 ! ! D10 D(5,1,4,8) 0.0091 -DE/DX = 0.0 ! ! D11 D(1,2,12,9) -33.7148 -DE/DX = 0.0 ! ! D12 D(1,2,12,13) 86.8362 -DE/DX = 0.0 ! ! D13 D(1,2,12,14) -158.3134 -DE/DX = 0.0 ! ! D14 D(6,2,12,9) 169.671 -DE/DX = 0.0 ! ! D15 D(6,2,12,13) -69.778 -DE/DX = 0.0 ! ! D16 D(6,2,12,14) 45.0724 -DE/DX = 0.0 ! ! D17 D(16,2,12,9) 68.1005 -DE/DX = 0.0 ! ! D18 D(16,2,12,13) -171.3485 -DE/DX = 0.0 ! ! D19 D(16,2,12,14) -56.4981 -DE/DX = 0.0 ! ! D20 D(1,2,16,17) 57.264 -DE/DX = 0.0 ! ! D21 D(1,2,16,19) -169.263 -DE/DX = 0.0 ! ! D22 D(1,2,16,23) -57.6627 -DE/DX = 0.0 ! ! D23 D(6,2,16,17) 179.282 -DE/DX = 0.0 ! ! D24 D(6,2,16,19) -47.245 -DE/DX = 0.0 ! ! D25 D(6,2,16,23) 64.3553 -DE/DX = 0.0 ! ! D26 D(12,2,16,17) -63.9801 -DE/DX = 0.0 ! ! D27 D(12,2,16,19) 69.4928 -DE/DX = 0.0 ! ! D28 D(12,2,16,23) -178.9069 -DE/DX = 0.0 ! ! D29 D(7,3,4,1) 169.0711 -DE/DX = 0.0 ! ! D30 D(7,3,4,8) 0.0416 -DE/DX = 0.0 ! ! D31 D(9,3,4,1) -35.4342 -DE/DX = 0.0 ! ! D32 D(9,3,4,8) 155.5363 -DE/DX = 0.0 ! ! D33 D(17,3,4,1) 65.1032 -DE/DX = 0.0 ! ! D34 D(17,3,4,8) -103.9263 -DE/DX = 0.0 ! ! D35 D(4,3,9,10) -86.8451 -DE/DX = 0.0 ! ! D36 D(4,3,9,11) 158.3045 -DE/DX = 0.0 ! ! D37 D(4,3,9,12) 33.7077 -DE/DX = 0.0 ! ! D38 D(7,3,9,10) 69.7318 -DE/DX = 0.0 ! ! D39 D(7,3,9,11) -45.1186 -DE/DX = 0.0 ! ! D40 D(7,3,9,12) -169.7154 -DE/DX = 0.0 ! ! D41 D(17,3,9,10) 171.3158 -DE/DX = 0.0 ! ! D42 D(17,3,9,11) 56.4655 -DE/DX = 0.0 ! ! D43 D(17,3,9,12) -68.1313 -DE/DX = 0.0 ! ! D44 D(4,3,17,16) -57.2507 -DE/DX = 0.0 ! ! D45 D(4,3,17,20) 169.2753 -DE/DX = 0.0 ! ! D46 D(4,3,17,22) 57.677 -DE/DX = 0.0 ! ! D47 D(7,3,17,16) -179.2687 -DE/DX = 0.0 ! ! D48 D(7,3,17,20) 47.2573 -DE/DX = 0.0 ! ! D49 D(7,3,17,22) -64.341 -DE/DX = 0.0 ! ! D50 D(9,3,17,16) 63.9943 -DE/DX = 0.0 ! ! D51 D(9,3,17,20) -69.4797 -DE/DX = 0.0 ! ! D52 D(9,3,17,22) 178.922 -DE/DX = 0.0 ! ! D53 D(3,9,12,2) 0.0069 -DE/DX = 0.0 ! ! D54 D(3,9,12,13) -119.6447 -DE/DX = 0.0 ! ! D55 D(3,9,12,14) 124.9747 -DE/DX = 0.0 ! ! D56 D(10,9,12,2) 119.6605 -DE/DX = 0.0 ! ! D57 D(10,9,12,13) 0.009 -DE/DX = 0.0 ! ! D58 D(10,9,12,14) -115.3717 -DE/DX = 0.0 ! ! D59 D(11,9,12,2) -124.9594 -DE/DX = 0.0 ! ! D60 D(11,9,12,13) 115.3891 -DE/DX = 0.0 ! ! D61 D(11,9,12,14) 0.0084 -DE/DX = 0.0 ! ! D62 D(18,15,22,17) 108.2386 -DE/DX = 0.0 ! ! D63 D(21,15,22,17) -124.6381 -DE/DX = 0.0 ! ! D64 D(23,15,22,17) -8.7371 -DE/DX = 0.0 ! ! D65 D(18,15,23,16) -108.2501 -DE/DX = 0.0 ! ! D66 D(21,15,23,16) 124.6283 -DE/DX = 0.0 ! ! D67 D(22,15,23,16) 8.7273 -DE/DX = 0.0 ! ! D68 D(2,16,17,3) -0.0065 -DE/DX = 0.0 ! ! D69 D(2,16,17,20) 103.6065 -DE/DX = 0.0 ! ! D70 D(2,16,17,22) -110.0176 -DE/DX = 0.0 ! ! D71 D(19,16,17,3) -103.5484 -DE/DX = 0.0 ! ! D72 D(19,16,17,20) 0.0646 -DE/DX = 0.0 ! ! D73 D(19,16,17,22) 146.4405 -DE/DX = 0.0 ! ! D74 D(23,16,17,3) 109.9947 -DE/DX = 0.0 ! ! D75 D(23,16,17,20) -146.3923 -DE/DX = 0.0 ! ! D76 D(23,16,17,22) -0.0164 -DE/DX = 0.0 ! ! D77 D(2,16,23,15) 108.4123 -DE/DX = 0.0 ! ! D78 D(17,16,23,15) -5.5072 -DE/DX = 0.0 ! ! D79 D(19,16,23,15) -159.1971 -DE/DX = 0.0 ! ! D80 D(3,17,22,15) -108.4006 -DE/DX = 0.0 ! ! D81 D(16,17,22,15) 5.5333 -DE/DX = 0.0 ! ! D82 D(20,17,22,15) 159.1563 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.631828 0.759568 1.414882 2 6 0 -1.029068 1.345701 0.220680 3 6 0 -0.961602 -1.363699 0.351458 4 6 0 -0.596945 -0.646275 1.482808 5 1 0 -0.190070 1.355087 2.208386 6 1 0 -0.900424 2.416437 0.067841 7 1 0 -0.780048 -2.436578 0.302501 8 1 0 -0.128298 -1.139987 2.329003 9 6 0 -2.059324 -0.848178 -0.548367 10 1 0 -3.026600 -1.219085 -0.146174 11 1 0 -1.978833 -1.281324 -1.562499 12 6 0 -2.097727 0.692116 -0.622631 13 1 0 -3.083160 1.051413 -0.255488 14 1 0 -2.036592 1.029225 -1.673904 15 6 0 2.397834 0.077569 0.345979 16 6 0 0.609883 0.669949 -0.982197 17 6 0 0.644268 -0.727333 -0.914591 18 1 0 2.223163 0.125541 1.428787 19 1 0 0.270616 1.340388 -1.748492 20 1 0 0.340839 -1.484166 -1.612445 21 1 0 3.445616 0.087781 0.020712 22 8 0 1.776479 -1.128832 -0.173512 23 8 0 1.718971 1.196267 -0.285742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388333 0.000000 3 C 2.397475 2.713393 0.000000 4 C 1.407916 2.397429 1.388390 0.000000 5 H 1.086021 2.157540 3.381604 2.167363 0.000000 6 H 2.152179 1.089213 3.791254 3.387393 2.492589 7 H 3.387435 3.791351 1.089233 2.152170 4.284530 8 H 2.167365 3.381576 2.157575 1.086015 2.498752 9 C 2.911518 2.542826 1.510113 2.510973 3.993516 10 H 3.476622 3.271520 2.129030 2.980758 4.496245 11 H 3.852851 3.314067 2.169049 3.403938 4.936589 12 C 2.510950 1.510092 2.542835 2.911445 3.477548 13 H 2.980660 2.128998 3.271415 3.476360 3.812198 14 H 3.403921 2.169035 3.314179 3.852884 4.311381 15 C 3.284285 3.656161 3.655557 3.284057 3.434802 16 C 2.701085 2.142361 2.895501 3.043867 3.359934 17 C 3.043967 2.895921 2.141649 2.700870 3.845202 18 H 2.924578 3.677678 3.677119 2.924316 2.818378 19 H 3.340462 2.359416 3.638714 3.891117 3.983633 20 H 3.891674 3.639386 2.359614 3.340971 4.789778 21 H 4.361256 4.652435 4.651856 4.361062 4.428341 22 O 3.448042 3.761621 2.797828 2.934177 3.963661 23 O 2.934124 2.798305 3.760974 3.447636 3.144891 6 7 8 9 10 6 H 0.000000 7 H 4.860176 0.000000 8 H 4.284528 2.492516 0.000000 9 C 3.518589 2.209873 3.477538 0.000000 10 H 4.217042 2.594339 3.812206 1.111285 0.000000 11 H 4.182632 2.499985 4.311409 1.105694 1.762858 12 C 2.209879 3.518647 3.993419 1.542561 2.177730 13 H 2.594641 4.216843 4.495891 2.177720 2.273832 14 H 2.499782 4.182927 4.936632 2.189062 2.892918 15 C 4.052921 4.052377 3.434555 4.639302 5.598930 16 C 2.536498 3.637701 3.845103 3.101223 4.182272 17 C 3.637929 2.536042 3.359768 2.730958 3.782533 18 H 4.105749 4.105150 2.818034 4.816322 5.643451 19 H 2.414183 4.424471 4.789296 3.414490 4.471013 20 H 4.424793 2.414641 3.984163 2.701393 3.682372 21 H 4.930814 4.930318 4.428146 5.612864 6.604948 22 O 4.448932 2.910776 3.144976 3.864281 4.804005 23 O 2.911197 4.448448 3.963253 4.303980 5.326711 11 12 13 14 15 11 H 0.000000 12 C 2.189053 0.000000 13 H 2.893005 1.111290 0.000000 14 H 2.313954 1.105692 1.762867 0.000000 15 C 4.964282 4.639606 5.599234 4.964848 0.000000 16 C 3.293277 2.731471 3.783145 2.758872 2.304720 17 C 2.758142 3.101389 4.182352 3.293792 2.304756 18 H 5.346385 4.816577 5.643676 5.346855 1.097855 19 H 3.459478 2.701271 3.682442 2.329291 3.241385 20 H 2.329059 3.415046 4.471494 3.460216 3.241245 21 H 5.814263 5.613178 6.605285 5.814865 1.097156 22 O 4.006858 4.304304 5.326939 4.631188 1.453051 23 O 4.630585 3.864563 4.804410 4.007388 1.453070 16 17 18 19 20 16 C 0.000000 17 C 1.399339 0.000000 18 H 2.951592 2.951563 0.000000 19 H 1.073219 2.260636 3.922167 0.000000 20 H 2.260489 1.073250 3.922167 2.828700 0.000000 21 H 3.063679 3.063781 1.865072 3.844442 3.844198 22 O 2.291404 1.411490 2.083348 3.293210 2.063457 23 O 1.411430 2.291435 2.083332 2.063526 3.293039 21 22 23 21 H 0.000000 22 O 2.074582 0.000000 23 O 2.074599 2.328516 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 0.600400 -0.704563 1.452278 2 6 0 0.990976 -1.356790 0.290590 3 6 0 0.990181 1.356603 0.291436 4 6 0 0.600110 0.703352 1.452787 5 1 0 0.138578 -1.250367 2.269750 6 1 0 0.836721 -2.430131 0.187983 7 1 0 0.835761 2.430044 0.189916 8 1 0 0.138201 1.248384 2.270716 9 6 0 2.080775 0.771766 -0.574019 10 1 0 3.054252 1.137625 -0.182301 11 1 0 2.017967 1.157703 -1.608266 12 6 0 2.081275 -0.770795 -0.574417 13 1 0 3.054939 -1.136207 -0.182731 14 1 0 2.018869 -1.156252 -1.608865 15 6 0 -2.404021 -0.000285 0.328012 16 6 0 -0.622448 -0.699341 -0.956140 17 6 0 -0.622450 0.699998 -0.955540 18 1 0 -2.237929 -0.000631 1.413230 19 1 0 -0.294821 -1.413838 -1.686862 20 1 0 -0.295537 1.414862 -1.686267 21 1 0 -3.449508 -0.000309 -0.004715 22 8 0 -1.749289 1.164223 -0.243479 23 8 0 -1.748996 -1.164293 -0.244210 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533612 1.0814621 0.9943105 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16556 -1.08677 -1.05741 -0.96428 -0.95368 Alpha occ. eigenvalues -- -0.94492 -0.86781 -0.80106 -0.78772 -0.76551 Alpha occ. eigenvalues -- -0.65827 -0.63423 -0.62156 -0.60247 -0.58367 Alpha occ. eigenvalues -- -0.56781 -0.55265 -0.52881 -0.50293 -0.49928 Alpha occ. eigenvalues -- -0.49385 -0.48620 -0.46380 -0.46172 -0.44394 Alpha occ. eigenvalues -- -0.42938 -0.42392 -0.38879 -0.30844 -0.29896 Alpha virt. eigenvalues -- 0.01633 0.01788 0.06114 0.08347 0.08935 Alpha virt. eigenvalues -- 0.11346 0.14396 0.14881 0.16243 0.16811 Alpha virt. eigenvalues -- 0.17375 0.18489 0.18559 0.18863 0.19229 Alpha virt. eigenvalues -- 0.19976 0.20750 0.20836 0.21216 0.21798 Alpha virt. eigenvalues -- 0.21914 0.22708 0.23003 0.23603 0.23953 Alpha virt. eigenvalues -- 0.24107 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.174359 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.096764 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.096532 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.174562 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856692 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867936 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.867947 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.856681 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.264583 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.857824 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.870733 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.264530 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.857822 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.870740 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.786550 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.993872 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.993850 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.873669 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.825320 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.825350 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.871912 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.425930 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.425842 Mulliken charges: 1 1 C -0.174359 2 C -0.096764 3 C -0.096532 4 C -0.174562 5 H 0.143308 6 H 0.132064 7 H 0.132053 8 H 0.143319 9 C -0.264583 10 H 0.142176 11 H 0.129267 12 C -0.264530 13 H 0.142178 14 H 0.129260 15 C 0.213450 16 C 0.006128 17 C 0.006150 18 H 0.126331 19 H 0.174680 20 H 0.174650 21 H 0.128088 22 O -0.425930 23 O -0.425842 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.031050 2 C 0.035299 3 C 0.035521 4 C -0.031243 9 C 0.006860 12 C 0.006908 15 C 0.467869 16 C 0.180808 17 C 0.180800 22 O -0.425930 23 O -0.425842 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1530 Y= 0.0001 Z= -0.8209 Tot= 1.4154 N-N= 3.821432305607D+02 E-N=-6.880790400657D+02 KE=-3.752895758707D+01 1|1| IMPERIAL COLLEGE-CHWS-279|FTS|RPM6|ZDO|C9H12O2|DP2615|14-Nov-2017 |0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid =ultrafine||Title Card Required||0,1|C,-0.6318276015,0.7595684655,1.41 48815206|C,-1.0290675906,1.3457006837,0.2206796271|C,-0.9616018104,-1. 3636994054,0.3514575819|C,-0.5969447719,-0.6462749065,1.4828076672|H,- 0.1900703425,1.3550873967,2.2083859601|H,-0.9004240377,2.4164366752,0. 0678406371|H,-0.7800477396,-2.4365784201,0.3025007487|H,-0.1282975918, -1.1399867101,2.3290026705|C,-2.0593241165,-0.8481776266,-0.5483666174 |H,-3.0265999812,-1.2190848122,-0.1461739266|H,-1.9788328944,-1.281323 9387,-1.5624991557|C,-2.097727042,0.692116268,-0.62263113|H,-3.0831595 536,1.0514133386,-0.2554876508|H,-2.0365924087,1.0292252903,-1.6739042 214|C,2.3978341461,0.0775692229,0.3459790207|C,0.6098833773,0.66994945 19,-0.9821965328|C,0.6442679587,-0.7273326211,-0.9145910892|H,2.223163 0066,0.1255414178,1.4287872142|H,0.27061602,1.3403879633,-1.7484918804 |H,0.3408390345,-1.4841657824,-1.6124447189|H,3.4456164738,0.087780826 6,0.0207119987|O,1.7764792526,-1.1288319498,-0.1735115953|O,1.71897121 27,1.1962671725,-0.2857421282||Version=EM64W-G09RevD.01|State=1-A|HF=- 0.0061538|RMSD=5.843e-009|RMSF=7.717e-006|Dipole=-0.4509009,-0.0267569 ,-0.3256485|PG=C01 [X(C9H12O2)]||@ ABOVE ALL I AM AN OPTIMIST FOR NUMBER THEORY, AND I HOLD THE HOPE THAT WE MAY NOT BE FAR FROM A TIME WHEN IRREFUTABLE ARITHMETIC WILL CELEBRATE ITS TRIUMPHS IN PHYSICS AND CHEMISTRY. -- HERMANN MINKOWSKI, 1905 Job cpu time: 0 days 0 hours 3 minutes 15.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 14 15:39:53 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\excercise 2\endo TS PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.6318276015,0.7595684655,1.4148815206 C,0,-1.0290675906,1.3457006837,0.2206796271 C,0,-0.9616018104,-1.3636994054,0.3514575819 C,0,-0.5969447719,-0.6462749065,1.4828076672 H,0,-0.1900703425,1.3550873967,2.2083859601 H,0,-0.9004240377,2.4164366752,0.0678406371 H,0,-0.7800477396,-2.4365784201,0.3025007487 H,0,-0.1282975918,-1.1399867101,2.3290026705 C,0,-2.0593241165,-0.8481776266,-0.5483666174 H,0,-3.0265999812,-1.2190848122,-0.1461739266 H,0,-1.9788328944,-1.2813239387,-1.5624991557 C,0,-2.097727042,0.692116268,-0.62263113 H,0,-3.0831595536,1.0514133386,-0.2554876508 H,0,-2.0365924087,1.0292252903,-1.6739042214 C,0,2.3978341461,0.0775692229,0.3459790207 C,0,0.6098833773,0.6699494519,-0.9821965328 C,0,0.6442679587,-0.7273326211,-0.9145910892 H,0,2.2231630066,0.1255414178,1.4287872142 H,0,0.27061602,1.3403879633,-1.7484918804 H,0,0.3408390345,-1.4841657824,-1.6124447189 H,0,3.4456164738,0.0877808266,0.0207119987 O,0,1.7764792526,-1.1288319498,-0.1735115953 O,0,1.7189712127,1.1962671725,-0.2857421282 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3883 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4079 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.086 calculate D2E/DX2 analytically ! ! R4 R(2,6) 1.0892 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.5101 calculate D2E/DX2 analytically ! ! R6 R(2,16) 2.1424 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3884 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.0892 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.5101 calculate D2E/DX2 analytically ! ! R10 R(3,17) 2.1416 calculate D2E/DX2 analytically ! ! R11 R(4,8) 1.086 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.1113 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.1057 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5426 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.1113 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.1057 calculate D2E/DX2 analytically ! ! R17 R(15,18) 1.0979 calculate D2E/DX2 analytically ! ! R18 R(15,21) 1.0972 calculate D2E/DX2 analytically ! ! R19 R(15,22) 1.4531 calculate D2E/DX2 analytically ! ! R20 R(15,23) 1.4531 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.3993 calculate D2E/DX2 analytically ! ! R22 R(16,19) 1.0732 calculate D2E/DX2 analytically ! ! R23 R(16,23) 1.4114 calculate D2E/DX2 analytically ! ! R24 R(17,20) 1.0732 calculate D2E/DX2 analytically ! ! R25 R(17,22) 1.4115 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.0441 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.8884 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 120.1465 calculate D2E/DX2 analytically ! ! A4 A(1,2,6) 120.1277 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 120.0081 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 97.5217 calculate D2E/DX2 analytically ! ! A7 A(6,2,12) 115.5113 calculate D2E/DX2 analytically ! ! A8 A(6,2,16) 98.1018 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 95.2393 calculate D2E/DX2 analytically ! ! A10 A(4,3,7) 120.1205 calculate D2E/DX2 analytically ! ! A11 A(4,3,9) 120.0047 calculate D2E/DX2 analytically ! ! A12 A(4,3,17) 97.5407 calculate D2E/DX2 analytically ! ! A13 A(7,3,9) 115.5079 calculate D2E/DX2 analytically ! ! A14 A(7,3,17) 98.113 calculate D2E/DX2 analytically ! ! A15 A(9,3,17) 95.2427 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.044 calculate D2E/DX2 analytically ! ! A17 A(1,4,8) 120.1472 calculate D2E/DX2 analytically ! ! A18 A(3,4,8) 120.8873 calculate D2E/DX2 analytically ! ! A19 A(3,9,10) 107.6451 calculate D2E/DX2 analytically ! ! A20 A(3,9,11) 111.0924 calculate D2E/DX2 analytically ! ! A21 A(3,9,12) 112.8091 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 105.3409 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 109.2098 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 110.4152 calculate D2E/DX2 analytically ! ! A25 A(2,12,9) 112.8097 calculate D2E/DX2 analytically ! ! A26 A(2,12,13) 107.6438 calculate D2E/DX2 analytically ! ! A27 A(2,12,14) 111.0928 calculate D2E/DX2 analytically ! ! A28 A(9,12,13) 109.2087 calculate D2E/DX2 analytically ! ! A29 A(9,12,14) 110.416 calculate D2E/DX2 analytically ! ! A30 A(13,12,14) 105.3414 calculate D2E/DX2 analytically ! ! A31 A(18,15,21) 116.3553 calculate D2E/DX2 analytically ! ! A32 A(18,15,22) 108.715 calculate D2E/DX2 analytically ! ! A33 A(18,15,23) 108.7124 calculate D2E/DX2 analytically ! ! A34 A(21,15,22) 108.0661 calculate D2E/DX2 analytically ! ! A35 A(21,15,23) 108.0662 calculate D2E/DX2 analytically ! ! A36 A(22,15,23) 106.4984 calculate D2E/DX2 analytically ! ! A37 A(2,16,17) 107.8564 calculate D2E/DX2 analytically ! ! A38 A(2,16,19) 87.8231 calculate D2E/DX2 analytically ! ! A39 A(2,16,23) 101.9158 calculate D2E/DX2 analytically ! ! A40 A(17,16,19) 131.7625 calculate D2E/DX2 analytically ! ! A41 A(17,16,23) 109.2203 calculate D2E/DX2 analytically ! ! A42 A(19,16,23) 111.5788 calculate D2E/DX2 analytically ! ! A43 A(3,17,16) 107.8687 calculate D2E/DX2 analytically ! ! A44 A(3,17,20) 87.8714 calculate D2E/DX2 analytically ! ! A45 A(3,17,22) 101.9214 calculate D2E/DX2 analytically ! ! A46 A(16,17,20) 131.7423 calculate D2E/DX2 analytically ! ! A47 A(16,17,22) 109.2147 calculate D2E/DX2 analytically ! ! A48 A(20,17,22) 111.5666 calculate D2E/DX2 analytically ! ! A49 A(15,22,17) 107.1308 calculate D2E/DX2 analytically ! ! A50 A(15,23,16) 107.1305 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,6) -169.0471 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) 35.4201 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) -65.1025 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,6) -0.0144 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) -155.5472 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) 103.9302 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0125 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,8) 169.1263 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -169.1046 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,8) 0.0091 calculate D2E/DX2 analytically ! ! D11 D(1,2,12,9) -33.7148 calculate D2E/DX2 analytically ! ! D12 D(1,2,12,13) 86.8362 calculate D2E/DX2 analytically ! ! D13 D(1,2,12,14) -158.3134 calculate D2E/DX2 analytically ! ! D14 D(6,2,12,9) 169.671 calculate D2E/DX2 analytically ! ! D15 D(6,2,12,13) -69.778 calculate D2E/DX2 analytically ! ! D16 D(6,2,12,14) 45.0724 calculate D2E/DX2 analytically ! ! D17 D(16,2,12,9) 68.1005 calculate D2E/DX2 analytically ! ! D18 D(16,2,12,13) -171.3485 calculate D2E/DX2 analytically ! ! D19 D(16,2,12,14) -56.4981 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,17) 57.264 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,19) -169.263 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,23) -57.6627 calculate D2E/DX2 analytically ! ! D23 D(6,2,16,17) 179.282 calculate D2E/DX2 analytically ! ! D24 D(6,2,16,19) -47.245 calculate D2E/DX2 analytically ! ! D25 D(6,2,16,23) 64.3553 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,17) -63.9801 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,19) 69.4928 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,23) -178.9069 calculate D2E/DX2 analytically ! ! D29 D(7,3,4,1) 169.0711 calculate D2E/DX2 analytically ! ! D30 D(7,3,4,8) 0.0416 calculate D2E/DX2 analytically ! ! D31 D(9,3,4,1) -35.4342 calculate D2E/DX2 analytically ! ! D32 D(9,3,4,8) 155.5363 calculate D2E/DX2 analytically ! ! D33 D(17,3,4,1) 65.1032 calculate D2E/DX2 analytically ! ! D34 D(17,3,4,8) -103.9263 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,10) -86.8451 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,11) 158.3045 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,12) 33.7077 calculate D2E/DX2 analytically ! ! D38 D(7,3,9,10) 69.7318 calculate D2E/DX2 analytically ! ! D39 D(7,3,9,11) -45.1186 calculate D2E/DX2 analytically ! ! D40 D(7,3,9,12) -169.7154 calculate D2E/DX2 analytically ! ! D41 D(17,3,9,10) 171.3158 calculate D2E/DX2 analytically ! ! D42 D(17,3,9,11) 56.4655 calculate D2E/DX2 analytically ! ! D43 D(17,3,9,12) -68.1313 calculate D2E/DX2 analytically ! ! D44 D(4,3,17,16) -57.2507 calculate D2E/DX2 analytically ! ! D45 D(4,3,17,20) 169.2753 calculate D2E/DX2 analytically ! ! D46 D(4,3,17,22) 57.677 calculate D2E/DX2 analytically ! ! D47 D(7,3,17,16) -179.2687 calculate D2E/DX2 analytically ! ! D48 D(7,3,17,20) 47.2573 calculate D2E/DX2 analytically ! ! D49 D(7,3,17,22) -64.341 calculate D2E/DX2 analytically ! ! D50 D(9,3,17,16) 63.9943 calculate D2E/DX2 analytically ! ! D51 D(9,3,17,20) -69.4797 calculate D2E/DX2 analytically ! ! D52 D(9,3,17,22) 178.922 calculate D2E/DX2 analytically ! ! D53 D(3,9,12,2) 0.0069 calculate D2E/DX2 analytically ! ! D54 D(3,9,12,13) -119.6447 calculate D2E/DX2 analytically ! ! D55 D(3,9,12,14) 124.9747 calculate D2E/DX2 analytically ! ! D56 D(10,9,12,2) 119.6605 calculate D2E/DX2 analytically ! ! D57 D(10,9,12,13) 0.009 calculate D2E/DX2 analytically ! ! D58 D(10,9,12,14) -115.3717 calculate D2E/DX2 analytically ! ! D59 D(11,9,12,2) -124.9594 calculate D2E/DX2 analytically ! ! D60 D(11,9,12,13) 115.3891 calculate D2E/DX2 analytically ! ! D61 D(11,9,12,14) 0.0084 calculate D2E/DX2 analytically ! ! D62 D(18,15,22,17) 108.2386 calculate D2E/DX2 analytically ! ! D63 D(21,15,22,17) -124.6381 calculate D2E/DX2 analytically ! ! D64 D(23,15,22,17) -8.7371 calculate D2E/DX2 analytically ! ! D65 D(18,15,23,16) -108.2501 calculate D2E/DX2 analytically ! ! D66 D(21,15,23,16) 124.6283 calculate D2E/DX2 analytically ! ! D67 D(22,15,23,16) 8.7273 calculate D2E/DX2 analytically ! ! D68 D(2,16,17,3) -0.0065 calculate D2E/DX2 analytically ! ! D69 D(2,16,17,20) 103.6065 calculate D2E/DX2 analytically ! ! D70 D(2,16,17,22) -110.0176 calculate D2E/DX2 analytically ! ! D71 D(19,16,17,3) -103.5484 calculate D2E/DX2 analytically ! ! D72 D(19,16,17,20) 0.0646 calculate D2E/DX2 analytically ! ! D73 D(19,16,17,22) 146.4405 calculate D2E/DX2 analytically ! ! D74 D(23,16,17,3) 109.9947 calculate D2E/DX2 analytically ! ! D75 D(23,16,17,20) -146.3923 calculate D2E/DX2 analytically ! ! D76 D(23,16,17,22) -0.0164 calculate D2E/DX2 analytically ! ! D77 D(2,16,23,15) 108.4123 calculate D2E/DX2 analytically ! ! D78 D(17,16,23,15) -5.5072 calculate D2E/DX2 analytically ! ! D79 D(19,16,23,15) -159.1971 calculate D2E/DX2 analytically ! ! D80 D(3,17,22,15) -108.4006 calculate D2E/DX2 analytically ! ! D81 D(16,17,22,15) 5.5333 calculate D2E/DX2 analytically ! ! D82 D(20,17,22,15) 159.1563 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.631828 0.759568 1.414882 2 6 0 -1.029068 1.345701 0.220680 3 6 0 -0.961602 -1.363699 0.351458 4 6 0 -0.596945 -0.646275 1.482808 5 1 0 -0.190070 1.355087 2.208386 6 1 0 -0.900424 2.416437 0.067841 7 1 0 -0.780048 -2.436578 0.302501 8 1 0 -0.128298 -1.139987 2.329003 9 6 0 -2.059324 -0.848178 -0.548367 10 1 0 -3.026600 -1.219085 -0.146174 11 1 0 -1.978833 -1.281324 -1.562499 12 6 0 -2.097727 0.692116 -0.622631 13 1 0 -3.083160 1.051413 -0.255488 14 1 0 -2.036592 1.029225 -1.673904 15 6 0 2.397834 0.077569 0.345979 16 6 0 0.609883 0.669949 -0.982197 17 6 0 0.644268 -0.727333 -0.914591 18 1 0 2.223163 0.125541 1.428787 19 1 0 0.270616 1.340388 -1.748492 20 1 0 0.340839 -1.484166 -1.612445 21 1 0 3.445616 0.087781 0.020712 22 8 0 1.776479 -1.128832 -0.173512 23 8 0 1.718971 1.196267 -0.285742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388333 0.000000 3 C 2.397475 2.713393 0.000000 4 C 1.407916 2.397429 1.388390 0.000000 5 H 1.086021 2.157540 3.381604 2.167363 0.000000 6 H 2.152179 1.089213 3.791254 3.387393 2.492589 7 H 3.387435 3.791351 1.089233 2.152170 4.284530 8 H 2.167365 3.381576 2.157575 1.086015 2.498752 9 C 2.911518 2.542826 1.510113 2.510973 3.993516 10 H 3.476622 3.271520 2.129030 2.980758 4.496245 11 H 3.852851 3.314067 2.169049 3.403938 4.936589 12 C 2.510950 1.510092 2.542835 2.911445 3.477548 13 H 2.980660 2.128998 3.271415 3.476360 3.812198 14 H 3.403921 2.169035 3.314179 3.852884 4.311381 15 C 3.284285 3.656161 3.655557 3.284057 3.434802 16 C 2.701085 2.142361 2.895501 3.043867 3.359934 17 C 3.043967 2.895921 2.141649 2.700870 3.845202 18 H 2.924578 3.677678 3.677119 2.924316 2.818378 19 H 3.340462 2.359416 3.638714 3.891117 3.983633 20 H 3.891674 3.639386 2.359614 3.340971 4.789778 21 H 4.361256 4.652435 4.651856 4.361062 4.428341 22 O 3.448042 3.761621 2.797828 2.934177 3.963661 23 O 2.934124 2.798305 3.760974 3.447636 3.144891 6 7 8 9 10 6 H 0.000000 7 H 4.860176 0.000000 8 H 4.284528 2.492516 0.000000 9 C 3.518589 2.209873 3.477538 0.000000 10 H 4.217042 2.594339 3.812206 1.111285 0.000000 11 H 4.182632 2.499985 4.311409 1.105694 1.762858 12 C 2.209879 3.518647 3.993419 1.542561 2.177730 13 H 2.594641 4.216843 4.495891 2.177720 2.273832 14 H 2.499782 4.182927 4.936632 2.189062 2.892918 15 C 4.052921 4.052377 3.434555 4.639302 5.598930 16 C 2.536498 3.637701 3.845103 3.101223 4.182272 17 C 3.637929 2.536042 3.359768 2.730958 3.782533 18 H 4.105749 4.105150 2.818034 4.816322 5.643451 19 H 2.414183 4.424471 4.789296 3.414490 4.471013 20 H 4.424793 2.414641 3.984163 2.701393 3.682372 21 H 4.930814 4.930318 4.428146 5.612864 6.604948 22 O 4.448932 2.910776 3.144976 3.864281 4.804005 23 O 2.911197 4.448448 3.963253 4.303980 5.326711 11 12 13 14 15 11 H 0.000000 12 C 2.189053 0.000000 13 H 2.893005 1.111290 0.000000 14 H 2.313954 1.105692 1.762867 0.000000 15 C 4.964282 4.639606 5.599234 4.964848 0.000000 16 C 3.293277 2.731471 3.783145 2.758872 2.304720 17 C 2.758142 3.101389 4.182352 3.293792 2.304756 18 H 5.346385 4.816577 5.643676 5.346855 1.097855 19 H 3.459478 2.701271 3.682442 2.329291 3.241385 20 H 2.329059 3.415046 4.471494 3.460216 3.241245 21 H 5.814263 5.613178 6.605285 5.814865 1.097156 22 O 4.006858 4.304304 5.326939 4.631188 1.453051 23 O 4.630585 3.864563 4.804410 4.007388 1.453070 16 17 18 19 20 16 C 0.000000 17 C 1.399339 0.000000 18 H 2.951592 2.951563 0.000000 19 H 1.073219 2.260636 3.922167 0.000000 20 H 2.260489 1.073250 3.922167 2.828700 0.000000 21 H 3.063679 3.063781 1.865072 3.844442 3.844198 22 O 2.291404 1.411490 2.083348 3.293210 2.063457 23 O 1.411430 2.291435 2.083332 2.063526 3.293039 21 22 23 21 H 0.000000 22 O 2.074582 0.000000 23 O 2.074599 2.328516 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 0.600400 -0.704563 1.452278 2 6 0 0.990976 -1.356790 0.290590 3 6 0 0.990181 1.356603 0.291436 4 6 0 0.600110 0.703352 1.452787 5 1 0 0.138578 -1.250367 2.269750 6 1 0 0.836721 -2.430131 0.187983 7 1 0 0.835761 2.430044 0.189916 8 1 0 0.138201 1.248384 2.270716 9 6 0 2.080775 0.771766 -0.574019 10 1 0 3.054252 1.137625 -0.182301 11 1 0 2.017967 1.157703 -1.608266 12 6 0 2.081275 -0.770795 -0.574417 13 1 0 3.054939 -1.136207 -0.182731 14 1 0 2.018869 -1.156252 -1.608865 15 6 0 -2.404021 -0.000285 0.328012 16 6 0 -0.622448 -0.699341 -0.956140 17 6 0 -0.622450 0.699998 -0.955540 18 1 0 -2.237929 -0.000631 1.413230 19 1 0 -0.294821 -1.413838 -1.686862 20 1 0 -0.295537 1.414862 -1.686267 21 1 0 -3.449508 -0.000309 -0.004715 22 8 0 -1.749289 1.164223 -0.243479 23 8 0 -1.748996 -1.164293 -0.244210 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533612 1.0814621 0.9943105 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.1432305607 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\excercise 2\endo TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.615376124870E-02 A.U. after 2 cycles NFock= 1 Conv=0.68D-09 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.48D-01 Max=4.08D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.13D-02 Max=2.30D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=5.18D-03 Max=5.54D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=8.35D-04 Max=9.99D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=1.74D-04 Max=3.02D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=3.08D-05 Max=4.59D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=6.24D-06 Max=5.97D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 71 RMS=8.85D-07 Max=6.60D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 48 RMS=1.24D-07 Max=1.42D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 11 RMS=2.18D-08 Max=2.58D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=4.41D-09 Max=7.67D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 82.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16556 -1.08677 -1.05741 -0.96428 -0.95368 Alpha occ. eigenvalues -- -0.94492 -0.86781 -0.80106 -0.78772 -0.76551 Alpha occ. eigenvalues -- -0.65827 -0.63423 -0.62156 -0.60247 -0.58367 Alpha occ. eigenvalues -- -0.56781 -0.55265 -0.52881 -0.50293 -0.49928 Alpha occ. eigenvalues -- -0.49385 -0.48620 -0.46380 -0.46172 -0.44394 Alpha occ. eigenvalues -- -0.42938 -0.42392 -0.38879 -0.30844 -0.29896 Alpha virt. eigenvalues -- 0.01633 0.01788 0.06114 0.08347 0.08935 Alpha virt. eigenvalues -- 0.11346 0.14396 0.14881 0.16243 0.16811 Alpha virt. eigenvalues -- 0.17375 0.18489 0.18559 0.18863 0.19229 Alpha virt. eigenvalues -- 0.19976 0.20750 0.20836 0.21216 0.21798 Alpha virt. eigenvalues -- 0.21914 0.22708 0.23003 0.23603 0.23953 Alpha virt. eigenvalues -- 0.24107 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.174359 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.096764 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.096532 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.174562 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856692 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867936 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.867947 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.856681 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.264583 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.857824 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.870733 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.264530 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.857822 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.870740 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.786550 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.993872 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.993850 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.873669 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.825320 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.825350 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.871912 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.425930 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.425842 Mulliken charges: 1 1 C -0.174359 2 C -0.096764 3 C -0.096532 4 C -0.174562 5 H 0.143308 6 H 0.132064 7 H 0.132053 8 H 0.143319 9 C -0.264583 10 H 0.142176 11 H 0.129267 12 C -0.264530 13 H 0.142178 14 H 0.129260 15 C 0.213450 16 C 0.006128 17 C 0.006150 18 H 0.126331 19 H 0.174680 20 H 0.174650 21 H 0.128088 22 O -0.425930 23 O -0.425842 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.031050 2 C 0.035299 3 C 0.035521 4 C -0.031243 9 C 0.006860 12 C 0.006908 15 C 0.467869 16 C 0.180808 17 C 0.180800 22 O -0.425930 23 O -0.425842 APT charges: 1 1 C -0.220295 2 C -0.033987 3 C -0.033655 4 C -0.220789 5 H 0.156486 6 H 0.123963 7 H 0.124012 8 H 0.156526 9 C -0.275312 10 H 0.137794 11 H 0.120268 12 C -0.275272 13 H 0.137799 14 H 0.120273 15 C 0.387592 16 C 0.147825 17 C 0.147379 18 H 0.060225 19 H 0.159888 20 H 0.159979 21 H 0.104229 22 O -0.592343 23 O -0.592531 Sum of APT charges = 0.00005 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.063809 2 C 0.089976 3 C 0.090357 4 C -0.064263 9 C -0.017250 12 C -0.017199 15 C 0.552046 16 C 0.307713 17 C 0.307358 22 O -0.592343 23 O -0.592531 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1530 Y= 0.0001 Z= -0.8209 Tot= 1.4154 N-N= 3.821432305607D+02 E-N=-6.880790400601D+02 KE=-3.752895758717D+01 Exact polarizability: 83.332 -0.003 86.559 2.899 0.008 76.885 Approx polarizability: 57.132 -0.003 83.073 0.862 0.012 68.594 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 --- -936.0733 -2.6437 -1.2042 -0.0654 -0.0055 0.8016 Low frequencies --- 2.8344 77.0698 127.1711 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 14.3980775 6.6533912 9.7290589 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 -- -936.0733 77.0698 127.1711 Red. masses -- 6.6531 3.9371 4.6156 Frc consts -- 3.4347 0.0138 0.0440 IR Inten -- 0.6466 0.0855 0.2472 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.11 -0.06 -0.09 0.12 0.01 0.05 -0.04 0.05 2 6 0.23 -0.07 0.24 -0.16 0.06 0.01 0.20 -0.10 0.16 3 6 0.23 0.07 0.24 0.16 0.06 -0.01 -0.20 -0.10 -0.16 4 6 0.03 0.11 -0.06 0.09 0.12 -0.01 -0.05 -0.04 -0.05 5 1 -0.20 0.05 -0.08 -0.16 0.19 0.01 0.05 -0.01 0.08 6 1 0.03 -0.02 0.00 -0.26 0.07 0.04 0.18 -0.09 0.14 7 1 0.03 0.02 0.00 0.26 0.07 -0.04 -0.18 -0.09 -0.14 8 1 -0.20 -0.05 -0.08 0.16 0.19 -0.01 -0.05 -0.01 -0.08 9 6 -0.01 0.00 0.00 0.03 -0.08 -0.08 -0.12 -0.06 -0.12 10 1 0.03 -0.02 -0.06 0.09 -0.07 -0.24 -0.17 0.16 -0.20 11 1 -0.07 0.01 0.01 -0.09 -0.18 -0.11 -0.22 -0.23 -0.17 12 6 -0.01 0.00 0.00 -0.03 -0.08 0.08 0.13 -0.06 0.12 13 1 0.03 0.02 -0.06 -0.09 -0.07 0.24 0.17 0.16 0.20 14 1 -0.07 -0.01 0.01 0.09 -0.18 0.11 0.22 -0.23 0.17 15 6 -0.02 0.00 0.01 0.00 -0.17 0.00 0.00 0.02 0.00 16 6 -0.24 0.13 -0.22 0.05 0.07 -0.05 -0.04 0.12 -0.08 17 6 -0.24 -0.13 -0.22 -0.05 0.07 0.05 0.04 0.12 0.08 18 1 0.00 0.00 0.01 0.00 -0.30 0.00 0.00 -0.11 0.00 19 1 0.28 -0.13 0.30 0.08 0.18 -0.15 0.16 0.12 0.03 20 1 0.28 0.13 0.30 -0.08 0.18 0.15 -0.16 0.12 -0.03 21 1 -0.02 0.00 0.01 0.00 -0.15 0.00 0.00 0.04 0.00 22 8 0.00 0.01 0.01 -0.03 -0.06 0.16 -0.01 0.06 0.11 23 8 0.00 -0.01 0.01 0.03 -0.06 -0.16 0.01 0.06 -0.11 4 5 6 A A A Frequencies -- 158.6097 182.4376 203.9540 Red. masses -- 2.9473 2.2856 3.5220 Frc consts -- 0.0437 0.0448 0.0863 IR Inten -- 3.2327 0.0942 7.7969 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.00 -0.06 0.05 0.07 0.04 0.13 0.00 0.12 2 6 -0.05 0.00 -0.03 0.05 0.01 0.08 -0.01 0.00 0.07 3 6 -0.05 0.00 -0.03 -0.05 0.01 -0.08 -0.01 0.00 0.07 4 6 -0.14 0.00 -0.06 -0.05 0.07 -0.04 0.13 0.00 0.12 5 1 -0.20 0.00 -0.10 0.12 0.09 0.09 0.25 0.00 0.19 6 1 -0.05 0.00 -0.05 0.07 0.00 0.15 -0.04 0.01 0.09 7 1 -0.05 0.00 -0.05 -0.07 0.00 -0.15 -0.04 -0.01 0.09 8 1 -0.20 0.00 -0.10 -0.12 0.09 -0.09 0.25 0.00 0.19 9 6 0.01 0.00 0.05 0.09 -0.01 0.10 -0.08 0.00 -0.02 10 1 -0.02 0.00 0.13 0.03 -0.17 0.40 -0.05 0.00 -0.10 11 1 0.09 0.00 0.05 0.39 0.13 0.14 -0.17 0.00 -0.02 12 6 0.01 0.00 0.05 -0.09 -0.01 -0.10 -0.08 0.00 -0.02 13 1 -0.02 0.00 0.13 -0.03 -0.17 -0.40 -0.05 0.00 -0.10 14 1 0.09 0.00 0.05 -0.39 0.13 -0.14 -0.17 0.00 -0.02 15 6 0.22 0.00 0.21 0.00 -0.03 0.00 0.11 0.00 0.08 16 6 -0.01 0.00 -0.09 -0.04 -0.02 -0.03 0.02 0.00 0.00 17 6 -0.01 0.00 -0.09 0.04 -0.02 0.03 0.02 0.00 0.00 18 1 0.56 0.00 0.16 0.00 -0.13 0.00 0.52 0.00 0.02 19 1 -0.04 0.00 -0.10 0.02 -0.04 0.01 0.08 0.00 0.02 20 1 -0.04 0.00 -0.10 -0.02 -0.04 -0.01 0.08 0.00 0.02 21 1 0.12 0.00 0.54 0.00 0.06 0.00 -0.01 0.00 0.47 22 8 0.05 -0.01 0.00 0.07 -0.02 0.10 -0.10 -0.01 -0.19 23 8 0.05 0.01 0.00 -0.07 -0.02 -0.10 -0.10 0.01 -0.19 7 8 9 A A A Frequencies -- 224.7433 256.3897 359.3611 Red. masses -- 4.4987 4.4623 2.9001 Frc consts -- 0.1339 0.1728 0.2207 IR Inten -- 0.0085 6.4184 2.7723 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.02 0.04 0.00 -0.09 0.15 0.00 0.05 2 6 -0.01 0.04 -0.04 0.08 0.01 -0.08 -0.11 0.02 -0.06 3 6 0.01 0.04 0.04 0.08 -0.01 -0.08 -0.11 -0.02 -0.06 4 6 0.02 0.00 0.02 0.04 0.00 -0.09 0.15 0.00 0.05 5 1 -0.05 -0.01 -0.05 -0.01 0.00 -0.12 0.32 0.00 0.15 6 1 0.06 0.04 -0.06 0.08 0.01 -0.12 -0.27 0.05 -0.14 7 1 -0.06 0.04 0.06 0.08 -0.01 -0.12 -0.27 -0.05 -0.14 8 1 0.05 -0.01 0.05 -0.01 0.00 -0.12 0.32 0.00 0.15 9 6 -0.06 0.11 -0.08 0.22 0.00 0.08 0.01 0.00 0.10 10 1 -0.03 0.24 -0.29 0.15 0.00 0.26 -0.06 -0.01 0.30 11 1 -0.28 0.00 -0.10 0.39 0.00 0.08 0.21 0.01 0.09 12 6 0.06 0.11 0.08 0.22 0.00 0.08 0.01 0.00 0.10 13 1 0.03 0.24 0.29 0.15 0.00 0.26 -0.06 0.01 0.30 14 1 0.28 0.01 0.10 0.39 0.00 0.08 0.21 -0.01 0.09 15 6 0.00 0.06 0.00 -0.10 0.00 0.09 -0.01 0.00 -0.02 16 6 -0.07 -0.17 0.01 -0.08 0.00 0.09 -0.10 0.01 -0.15 17 6 0.07 -0.17 -0.01 -0.08 0.00 0.09 -0.10 -0.01 -0.15 18 1 0.00 -0.07 0.00 0.11 0.00 0.06 -0.08 0.00 -0.01 19 1 -0.13 -0.24 0.05 -0.06 0.01 0.09 -0.12 -0.01 -0.14 20 1 0.13 -0.24 -0.05 -0.06 -0.01 0.09 -0.12 0.01 -0.14 21 1 0.00 0.30 0.00 -0.16 0.00 0.29 0.02 0.00 -0.10 22 8 0.24 -0.02 0.12 -0.20 -0.01 -0.06 0.03 0.01 0.04 23 8 -0.24 -0.02 -0.12 -0.19 0.01 -0.06 0.03 -0.01 0.04 10 11 12 A A A Frequencies -- 456.2370 527.1915 535.0060 Red. masses -- 2.5007 5.0131 4.4478 Frc consts -- 0.3067 0.8209 0.7501 IR Inten -- 0.5444 1.2040 1.6775 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 -0.02 0.08 0.02 0.14 -0.17 -0.12 -0.11 0.06 2 6 -0.07 0.02 -0.05 0.11 0.03 -0.10 0.00 -0.05 0.08 3 6 0.07 0.02 0.05 -0.11 0.03 0.10 0.00 -0.05 -0.08 4 6 -0.19 -0.02 -0.08 -0.02 0.14 0.17 0.13 -0.11 -0.06 5 1 0.56 -0.08 0.25 -0.12 0.04 -0.30 -0.28 -0.02 0.01 6 1 -0.07 0.01 -0.02 0.06 0.01 0.08 0.17 -0.07 0.05 7 1 0.07 0.01 0.02 -0.06 0.01 -0.08 -0.17 -0.07 -0.05 8 1 -0.56 -0.08 -0.25 0.12 0.04 0.30 0.28 -0.02 -0.01 9 6 0.00 -0.03 -0.01 -0.16 -0.18 0.12 0.06 0.09 -0.04 10 1 0.05 -0.02 -0.14 -0.19 -0.14 0.17 0.02 0.06 0.09 11 1 -0.12 -0.05 -0.01 -0.19 -0.13 0.14 0.20 0.11 -0.03 12 6 0.00 -0.03 0.01 0.16 -0.18 -0.12 -0.06 0.09 0.04 13 1 -0.05 -0.02 0.14 0.19 -0.14 -0.17 -0.02 0.06 -0.09 14 1 0.12 -0.05 0.01 0.19 -0.13 -0.14 -0.20 0.11 0.03 15 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 16 6 0.09 0.01 0.08 0.12 -0.01 0.13 0.21 0.01 0.23 17 6 -0.09 0.01 -0.08 -0.12 -0.01 -0.13 -0.21 0.01 -0.23 18 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 19 1 0.02 0.03 0.01 0.14 -0.05 0.16 0.28 -0.05 0.29 20 1 -0.02 0.03 -0.01 -0.14 -0.05 -0.16 -0.28 -0.05 -0.29 21 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.04 0.00 22 8 0.02 0.02 0.03 0.02 0.03 0.05 0.01 0.05 0.08 23 8 -0.02 0.02 -0.03 -0.02 0.03 -0.05 -0.01 0.05 -0.08 13 14 15 A A A Frequencies -- 569.9075 695.6816 769.0860 Red. masses -- 5.8603 6.8220 1.2592 Frc consts -- 1.1214 1.9453 0.4388 IR Inten -- 3.3522 0.4105 16.3179 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.02 0.20 0.00 0.00 0.00 0.00 0.01 -0.01 2 6 0.04 0.34 0.02 0.00 0.02 -0.01 0.00 -0.04 0.00 3 6 0.04 -0.34 0.02 0.00 -0.02 -0.01 0.00 0.04 0.00 4 6 -0.10 -0.03 0.20 0.00 0.00 0.00 0.00 -0.01 -0.01 5 1 -0.10 -0.19 0.05 -0.03 -0.01 -0.02 0.08 0.02 0.04 6 1 0.03 0.33 -0.03 -0.04 0.03 -0.05 0.05 -0.04 0.02 7 1 0.03 -0.33 -0.03 -0.04 -0.03 -0.05 0.05 0.04 0.02 8 1 -0.10 0.19 0.05 -0.03 0.01 -0.02 0.08 -0.02 0.04 9 6 0.15 -0.04 -0.12 0.01 0.00 -0.01 0.05 0.00 0.08 10 1 0.13 0.12 -0.23 0.00 0.00 0.02 0.10 0.25 -0.35 11 1 -0.07 0.04 -0.08 0.03 0.01 0.00 -0.36 -0.26 -0.02 12 6 0.15 0.04 -0.12 0.01 0.00 -0.01 0.05 0.00 0.08 13 1 0.13 -0.12 -0.23 0.00 0.00 0.02 0.10 -0.25 -0.35 14 1 -0.07 -0.04 -0.08 0.02 -0.01 0.00 -0.36 0.26 -0.02 15 6 -0.01 0.00 0.01 0.22 0.00 -0.18 0.00 0.00 0.00 16 6 -0.06 0.00 -0.09 -0.14 -0.03 0.13 -0.01 -0.02 -0.02 17 6 -0.06 0.00 -0.09 -0.14 0.03 0.13 -0.01 0.02 -0.02 18 1 -0.02 0.00 0.01 0.43 0.00 -0.22 0.00 0.00 0.00 19 1 -0.12 -0.02 -0.10 0.16 0.32 -0.08 -0.20 0.07 -0.20 20 1 -0.12 0.02 -0.10 0.16 -0.32 -0.08 -0.20 -0.07 -0.20 21 1 -0.01 0.00 0.00 0.22 0.00 -0.12 0.00 0.00 0.00 22 8 -0.01 0.00 0.01 0.00 0.37 0.00 -0.01 0.01 0.00 23 8 -0.01 0.00 0.01 0.00 -0.37 0.00 -0.01 -0.01 0.00 16 17 18 A A A Frequencies -- 778.1739 788.6977 824.0817 Red. masses -- 5.5404 1.1473 2.2536 Frc consts -- 1.9767 0.4205 0.9017 IR Inten -- 1.1520 50.1287 16.0526 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.06 -0.06 0.01 -0.01 -0.02 -0.06 0.12 2 6 0.04 0.07 0.02 0.02 -0.02 0.01 0.03 0.11 0.03 3 6 -0.04 0.07 -0.02 0.02 0.02 0.01 -0.03 0.11 -0.03 4 6 0.00 -0.04 -0.06 -0.06 -0.01 -0.01 0.02 -0.06 -0.12 5 1 -0.10 -0.04 -0.01 0.40 -0.06 0.20 -0.19 -0.02 0.03 6 1 -0.27 0.13 -0.24 0.40 -0.09 0.25 -0.21 0.16 -0.19 7 1 0.27 0.13 0.23 0.40 0.09 0.25 0.22 0.16 0.19 8 1 0.10 -0.04 0.01 0.40 0.06 0.20 0.19 -0.02 -0.03 9 6 -0.05 -0.03 0.00 0.00 -0.01 -0.02 -0.09 -0.04 0.01 10 1 -0.09 -0.03 0.11 -0.01 -0.08 0.10 -0.15 -0.05 0.22 11 1 0.05 -0.04 0.00 0.11 0.07 0.01 0.11 -0.05 0.00 12 6 0.05 -0.03 0.00 0.00 0.01 -0.02 0.09 -0.04 -0.01 13 1 0.09 -0.03 -0.11 -0.01 0.08 0.10 0.15 -0.05 -0.22 14 1 -0.05 -0.04 0.00 0.11 -0.07 0.01 -0.10 -0.05 0.00 15 6 0.00 -0.17 0.00 0.00 0.00 0.00 0.00 0.03 0.00 16 6 -0.11 0.25 0.17 -0.02 -0.02 -0.03 0.08 -0.07 -0.04 17 6 0.11 0.25 -0.17 -0.02 0.02 -0.03 -0.08 -0.07 0.04 18 1 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.03 0.00 19 1 -0.16 0.26 0.13 -0.11 0.01 -0.10 -0.26 0.10 -0.36 20 1 0.16 0.26 -0.13 -0.11 -0.01 -0.10 0.26 0.10 0.36 21 1 0.00 0.17 0.00 0.00 0.00 -0.01 0.00 0.02 0.00 22 8 0.16 -0.14 -0.09 0.00 0.01 0.01 -0.01 0.03 0.01 23 8 -0.16 -0.14 0.09 -0.01 -0.01 0.01 0.01 0.03 -0.01 19 20 21 A A A Frequencies -- 860.8159 862.1365 931.7492 Red. masses -- 1.3659 1.1626 1.6622 Frc consts -- 0.5963 0.5091 0.8502 IR Inten -- 18.4683 13.9857 1.7888 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 0.04 0.05 0.01 0.04 -0.11 -0.04 0.03 2 6 -0.01 0.07 -0.01 0.03 -0.02 0.02 -0.01 0.08 -0.01 3 6 0.01 0.07 0.01 0.03 0.03 0.02 0.01 0.08 0.01 4 6 0.01 -0.04 -0.04 0.05 -0.01 0.03 0.11 -0.04 -0.03 5 1 0.00 -0.06 0.02 -0.35 0.05 -0.15 0.26 -0.07 0.21 6 1 -0.19 0.11 -0.14 0.09 -0.04 0.10 0.49 -0.03 0.27 7 1 0.18 0.11 0.14 0.10 0.04 0.11 -0.48 -0.03 -0.26 8 1 0.03 -0.05 -0.01 -0.35 -0.05 -0.15 -0.26 -0.07 -0.21 9 6 -0.02 -0.02 0.02 -0.02 0.01 -0.02 -0.02 -0.03 0.06 10 1 -0.01 -0.05 0.03 0.01 -0.14 0.08 0.04 -0.06 -0.08 11 1 -0.02 -0.02 0.01 0.08 0.11 0.03 -0.16 -0.07 0.05 12 6 0.02 -0.02 -0.01 -0.02 -0.01 -0.02 0.02 -0.03 -0.06 13 1 0.01 -0.06 -0.03 0.01 0.14 0.08 -0.04 -0.06 0.08 14 1 0.01 -0.01 -0.02 0.08 -0.12 0.03 0.16 -0.07 -0.05 15 6 0.00 0.03 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 16 6 -0.06 -0.01 -0.02 0.00 -0.02 -0.02 -0.01 0.02 -0.01 17 6 0.06 -0.01 0.02 0.00 0.02 -0.01 0.01 0.02 0.01 18 1 0.00 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 19 1 0.41 -0.26 0.44 -0.34 0.15 -0.35 -0.04 0.01 -0.02 20 1 -0.39 -0.25 -0.41 -0.36 -0.17 -0.37 0.04 0.01 0.02 21 1 0.00 -0.06 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 22 8 -0.03 0.01 0.02 -0.01 0.00 0.00 0.01 0.00 -0.01 23 8 0.03 0.01 -0.02 -0.01 0.00 0.00 -0.01 0.00 0.01 22 23 24 A A A Frequencies -- 945.5578 958.4776 970.0364 Red. masses -- 1.4368 1.4857 2.0523 Frc consts -- 0.7569 0.8042 1.1378 IR Inten -- 0.0780 0.0000 56.4979 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.01 -0.01 -0.10 0.02 -0.06 0.00 0.00 0.01 2 6 -0.03 0.06 -0.05 0.00 -0.04 0.01 0.00 0.00 0.00 3 6 -0.03 -0.06 -0.05 0.00 -0.04 -0.01 0.00 0.00 0.00 4 6 0.06 -0.01 -0.01 0.10 0.02 0.06 0.00 0.00 -0.01 5 1 -0.24 0.01 -0.18 0.50 -0.01 0.25 -0.01 0.00 0.00 6 1 0.46 -0.05 0.22 -0.22 0.02 -0.16 0.03 -0.01 0.03 7 1 0.46 0.05 0.22 0.22 0.02 0.16 -0.03 -0.01 -0.03 8 1 -0.24 -0.01 -0.18 -0.50 -0.01 -0.25 0.01 0.00 0.00 9 6 -0.04 -0.06 0.05 -0.05 0.01 -0.05 0.00 0.00 0.01 10 1 -0.08 0.08 0.03 -0.14 0.04 0.20 0.02 -0.01 -0.02 11 1 -0.05 -0.16 0.00 0.18 0.05 -0.03 -0.04 0.01 0.02 12 6 -0.04 0.06 0.05 0.05 0.01 0.05 0.00 0.00 -0.01 13 1 -0.08 -0.08 0.03 0.14 0.04 -0.20 -0.02 -0.01 0.02 14 1 -0.05 0.16 0.00 -0.18 0.05 0.03 0.04 0.01 -0.02 15 6 0.02 0.00 -0.01 0.00 0.02 0.00 0.00 0.22 0.00 16 6 -0.01 -0.01 -0.02 0.01 -0.01 0.00 0.04 0.01 -0.02 17 6 -0.01 0.01 -0.02 -0.01 -0.01 0.00 -0.04 0.01 0.02 18 1 0.01 0.00 -0.01 0.00 0.01 0.00 0.00 -0.04 0.00 19 1 0.12 -0.17 0.20 0.02 0.01 -0.01 0.39 0.30 -0.14 20 1 0.12 0.17 0.20 -0.02 0.01 0.01 -0.39 0.30 0.14 21 1 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.63 0.00 22 8 -0.01 0.01 0.01 0.00 -0.01 0.00 -0.01 -0.12 0.00 23 8 -0.01 -0.01 0.01 0.00 -0.01 0.00 0.01 -0.12 0.00 25 26 27 A A A Frequencies -- 992.3936 997.4055 1006.3343 Red. masses -- 1.4931 2.3960 1.6744 Frc consts -- 0.8664 1.4043 0.9991 IR Inten -- 0.7630 4.0066 0.6898 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.02 0.04 -0.05 0.01 0.03 2 6 0.01 0.01 0.00 -0.10 -0.07 0.02 0.03 -0.06 0.05 3 6 0.01 -0.01 0.00 -0.10 0.07 0.02 -0.03 -0.06 -0.05 4 6 0.00 0.00 0.00 0.01 -0.02 0.04 0.05 0.01 -0.03 5 1 0.02 -0.01 -0.01 -0.17 0.13 0.03 0.01 0.18 0.17 6 1 0.01 0.01 -0.05 -0.03 -0.13 0.44 -0.33 0.02 -0.13 7 1 0.01 -0.01 -0.05 -0.03 0.13 0.44 0.33 0.02 0.13 8 1 0.02 0.01 -0.01 -0.17 -0.13 0.03 -0.02 0.18 -0.17 9 6 -0.01 -0.02 0.01 0.11 0.15 -0.08 0.01 0.01 0.14 10 1 -0.01 -0.02 0.01 0.04 0.22 -0.06 0.08 0.12 -0.20 11 1 -0.01 -0.02 0.01 0.08 0.12 -0.06 -0.42 0.12 0.16 12 6 -0.01 0.02 0.01 0.11 -0.15 -0.08 -0.01 0.01 -0.14 13 1 -0.01 0.02 0.01 0.04 -0.22 -0.06 -0.08 0.12 0.20 14 1 -0.01 0.02 0.01 0.07 -0.12 -0.06 0.42 0.12 -0.16 15 6 0.12 0.00 0.14 0.05 0.00 0.01 0.00 -0.01 0.00 16 6 -0.02 0.00 0.01 -0.01 -0.02 -0.04 0.02 -0.01 0.00 17 6 -0.02 0.00 0.01 -0.01 0.02 -0.04 -0.02 -0.01 0.00 18 1 -0.63 0.00 0.19 -0.12 0.00 0.03 0.00 0.05 0.00 19 1 0.02 0.07 -0.04 0.08 -0.20 0.18 -0.01 0.01 -0.03 20 1 0.02 -0.07 -0.04 0.08 0.20 0.18 0.01 0.01 0.03 21 1 0.31 0.00 -0.64 0.08 0.00 -0.14 0.00 -0.04 0.00 22 8 -0.02 0.00 -0.05 -0.03 0.02 0.01 0.01 0.01 0.00 23 8 -0.02 0.00 -0.05 -0.03 -0.02 0.01 -0.01 0.01 0.00 28 29 30 A A A Frequencies -- 1036.7699 1043.7099 1049.3883 Red. masses -- 1.1220 1.7904 2.1144 Frc consts -- 0.7105 1.1491 1.3719 IR Inten -- 4.8328 35.4845 12.8422 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.03 0.01 0.06 2 6 -0.01 0.00 0.00 0.03 0.00 0.00 -0.13 -0.08 -0.03 3 6 0.01 0.00 0.00 0.03 0.00 0.00 0.13 -0.08 0.03 4 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 0.01 -0.06 5 1 -0.01 0.00 0.00 0.04 -0.02 0.01 -0.19 0.29 0.13 6 1 0.03 -0.01 0.03 -0.09 0.03 -0.11 0.14 -0.12 0.19 7 1 -0.03 -0.01 -0.03 -0.09 -0.03 -0.11 -0.14 -0.12 -0.19 8 1 0.01 0.00 0.00 0.04 0.02 0.01 0.19 0.29 -0.13 9 6 -0.01 0.00 0.00 -0.01 -0.01 0.01 -0.13 0.01 0.01 10 1 -0.01 0.00 0.02 0.04 -0.11 -0.01 -0.22 0.11 0.25 11 1 0.01 0.01 0.00 -0.02 0.04 0.03 -0.01 0.27 0.10 12 6 0.01 0.00 0.00 -0.01 0.01 0.01 0.13 0.01 -0.01 13 1 0.01 0.00 -0.02 0.04 0.11 -0.01 0.22 0.11 -0.25 14 1 -0.01 0.01 0.00 -0.02 -0.04 0.03 0.01 0.27 -0.10 15 6 0.00 0.02 0.00 0.18 0.00 -0.14 0.00 -0.05 0.00 16 6 0.02 0.00 -0.03 0.00 -0.03 0.01 0.00 0.02 -0.04 17 6 -0.02 0.00 0.03 0.00 0.03 0.01 0.00 0.02 0.04 18 1 0.00 0.77 0.00 0.13 0.00 -0.11 0.00 -0.10 0.00 19 1 0.17 0.09 -0.04 -0.41 -0.42 0.21 0.11 -0.04 0.08 20 1 -0.17 0.09 0.04 -0.41 0.42 0.22 -0.11 -0.04 -0.08 21 1 0.00 -0.56 0.00 0.15 0.00 -0.15 0.00 0.14 0.00 22 8 0.04 -0.02 0.01 -0.05 -0.05 0.03 0.02 0.01 -0.03 23 8 -0.04 -0.02 -0.01 -0.05 0.05 0.03 -0.02 0.01 0.03 31 32 33 A A A Frequencies -- 1064.7028 1091.6342 1111.7275 Red. masses -- 3.9924 2.7119 1.7729 Frc consts -- 2.6665 1.9041 1.2910 IR Inten -- 0.2483 21.4497 15.6051 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.03 0.00 0.03 -0.02 0.02 0.07 -0.08 2 6 -0.04 -0.02 -0.01 0.03 0.01 -0.01 0.01 0.08 -0.01 3 6 0.04 -0.02 0.01 0.03 -0.01 -0.01 0.01 -0.08 -0.01 4 6 -0.01 0.00 -0.03 0.00 -0.03 -0.02 0.02 -0.07 -0.08 5 1 -0.08 0.14 0.08 0.04 -0.01 -0.03 0.07 0.02 -0.08 6 1 0.06 -0.03 0.02 -0.13 0.03 0.02 -0.15 0.06 0.37 7 1 -0.06 -0.03 -0.02 -0.13 -0.03 0.02 -0.15 -0.06 0.37 8 1 0.08 0.14 -0.08 0.04 0.01 -0.03 0.07 -0.02 -0.08 9 6 -0.05 0.00 0.02 -0.02 0.00 0.04 -0.02 0.06 0.06 10 1 -0.08 0.07 0.07 0.18 -0.34 -0.13 0.12 -0.20 -0.07 11 1 -0.03 0.08 0.04 -0.15 0.21 0.12 -0.26 0.34 0.17 12 6 0.05 0.00 -0.02 -0.02 0.00 0.04 -0.02 -0.06 0.06 13 1 0.08 0.07 -0.07 0.18 0.34 -0.13 0.12 0.20 -0.07 14 1 0.03 0.08 -0.04 -0.15 -0.21 0.12 -0.26 -0.34 0.17 15 6 0.00 0.21 0.00 -0.10 0.00 0.10 0.02 0.00 -0.02 16 6 -0.18 -0.02 0.18 0.13 -0.03 -0.11 -0.06 0.01 0.04 17 6 0.18 -0.02 -0.18 0.13 0.03 -0.11 -0.06 -0.01 0.04 18 1 0.00 0.03 0.00 -0.22 0.00 0.10 0.07 0.00 -0.03 19 1 -0.38 0.09 -0.09 -0.04 -0.34 0.11 0.09 0.13 -0.01 20 1 0.38 0.09 0.09 -0.04 0.34 0.11 0.09 -0.13 -0.01 21 1 0.00 -0.56 0.00 -0.09 0.00 0.10 0.02 0.00 -0.03 22 8 -0.13 -0.05 0.11 -0.06 0.14 0.02 0.03 -0.05 -0.01 23 8 0.13 -0.05 -0.11 -0.06 -0.14 0.02 0.03 0.05 -0.01 34 35 36 A A A Frequencies -- 1140.6952 1141.6794 1167.4095 Red. masses -- 1.3703 1.1135 2.5706 Frc consts -- 1.0505 0.8551 2.0641 IR Inten -- 4.6080 1.6775 184.5677 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 -0.04 0.00 0.00 0.00 0.00 0.02 -0.01 2 6 0.07 0.05 0.02 -0.02 0.00 -0.01 0.01 0.01 0.01 3 6 0.07 -0.05 0.02 0.02 0.00 0.01 0.01 -0.01 0.01 4 6 0.00 -0.04 -0.04 0.00 0.00 0.00 0.00 -0.02 -0.01 5 1 0.08 -0.11 -0.09 0.00 -0.01 -0.01 0.01 0.06 0.03 6 1 -0.25 0.06 0.26 -0.05 -0.01 0.08 -0.06 0.01 0.07 7 1 -0.25 -0.06 0.26 0.05 -0.01 -0.08 -0.06 -0.01 0.07 8 1 0.08 0.11 -0.09 0.00 -0.01 0.01 0.01 -0.06 0.03 9 6 -0.05 0.04 0.00 0.03 0.00 0.06 -0.01 -0.02 0.00 10 1 -0.23 0.33 0.21 -0.18 0.50 0.11 0.00 0.00 -0.03 11 1 0.13 -0.26 -0.11 0.09 -0.41 -0.11 0.05 -0.06 -0.02 12 6 -0.05 -0.04 0.00 -0.03 0.00 -0.06 -0.01 0.02 0.00 13 1 -0.23 -0.33 0.21 0.18 0.50 -0.11 0.00 0.00 -0.03 14 1 0.13 0.26 -0.11 -0.09 -0.42 0.11 0.05 0.06 -0.02 15 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.13 0.00 -0.10 16 6 0.03 0.00 0.00 0.00 0.00 0.00 0.08 0.01 -0.07 17 6 0.03 0.00 0.00 0.00 0.00 0.00 0.08 -0.01 -0.07 18 1 -0.03 0.00 0.01 0.00 0.01 0.00 -0.07 0.00 -0.04 19 1 -0.15 -0.06 -0.03 0.01 -0.01 0.02 0.47 0.38 -0.22 20 1 -0.15 0.06 -0.03 -0.01 -0.01 -0.02 0.47 -0.38 -0.22 21 1 -0.01 0.00 0.01 0.00 0.01 0.00 0.03 0.00 0.07 22 8 -0.01 0.02 0.00 0.00 0.00 0.00 -0.14 -0.04 0.11 23 8 -0.01 -0.02 0.00 0.00 0.00 0.00 -0.14 0.04 0.11 37 38 39 A A A Frequencies -- 1173.5478 1190.3431 1192.2765 Red. masses -- 1.2153 1.0331 1.3284 Frc consts -- 0.9862 0.8625 1.1126 IR Inten -- 4.0002 0.0075 3.4724 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 -0.05 0.01 0.01 0.00 0.00 0.00 0.00 2 6 0.00 0.03 0.03 0.01 -0.01 -0.02 0.00 -0.01 0.00 3 6 0.00 -0.03 0.03 -0.01 -0.01 0.02 0.00 -0.01 0.00 4 6 0.00 -0.04 -0.05 -0.01 0.01 0.00 0.00 0.00 0.00 5 1 -0.07 0.61 0.30 -0.05 0.31 0.16 -0.01 0.06 0.03 6 1 -0.04 0.04 0.02 0.30 0.00 -0.49 0.04 -0.01 -0.05 7 1 -0.04 -0.04 0.02 -0.30 0.00 0.49 -0.04 -0.01 0.05 8 1 -0.07 -0.61 0.30 0.05 0.31 -0.16 0.01 0.06 -0.03 9 6 0.01 -0.06 -0.02 0.02 -0.01 0.00 0.00 0.00 0.00 10 1 -0.05 0.05 0.05 0.03 -0.06 0.01 0.01 -0.01 -0.01 11 1 0.00 -0.01 0.00 0.03 -0.18 -0.06 0.01 0.00 0.00 12 6 0.01 0.06 -0.02 -0.02 -0.01 0.00 0.00 0.00 0.00 13 1 -0.05 -0.05 0.05 -0.03 -0.06 -0.01 -0.01 -0.01 0.01 14 1 0.00 0.01 0.00 -0.03 -0.18 0.06 -0.01 0.00 0.00 15 6 -0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.04 0.00 16 6 0.01 0.00 0.00 0.00 -0.01 0.00 0.05 0.06 -0.04 17 6 0.01 0.00 0.00 0.00 -0.01 0.00 -0.05 0.06 0.04 18 1 -0.01 0.00 0.00 0.00 -0.03 0.00 0.00 0.42 0.00 19 1 -0.07 -0.03 0.00 0.06 0.03 -0.01 -0.37 -0.39 0.20 20 1 -0.07 0.03 0.00 -0.06 0.03 0.01 0.37 -0.39 -0.20 21 1 -0.01 0.00 0.01 0.00 -0.02 0.00 0.00 0.35 0.00 22 8 0.01 0.01 -0.01 0.00 0.01 0.00 -0.03 -0.05 0.03 23 8 0.01 -0.01 -0.01 0.00 0.01 0.00 0.03 -0.05 -0.03 40 41 42 A A A Frequencies -- 1201.4240 1269.9920 1276.9498 Red. masses -- 1.1077 1.1119 1.5411 Frc consts -- 0.9420 1.0567 1.4806 IR Inten -- 1.8880 15.8606 4.4419 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.02 0.00 0.00 0.00 -0.01 0.00 0.01 2 6 0.00 0.02 0.01 0.00 0.01 0.00 0.02 0.03 -0.02 3 6 0.00 -0.02 0.01 0.00 0.01 0.00 0.02 -0.03 -0.02 4 6 0.01 0.02 -0.02 0.00 0.00 0.00 -0.01 0.00 0.01 5 1 0.02 -0.01 -0.01 0.00 0.00 0.00 -0.02 0.15 0.10 6 1 0.19 0.01 -0.24 0.04 0.01 -0.06 0.18 0.02 -0.20 7 1 0.19 -0.01 -0.24 -0.04 0.01 0.06 0.18 -0.02 -0.20 8 1 0.02 0.01 -0.01 0.00 0.00 0.00 -0.02 -0.15 0.10 9 6 0.00 0.04 0.00 -0.04 -0.04 0.04 -0.01 0.15 0.00 10 1 -0.19 0.34 0.17 0.07 0.21 -0.44 0.02 -0.30 0.28 11 1 -0.24 0.37 0.14 0.46 0.18 0.07 -0.24 -0.34 -0.14 12 6 0.00 -0.04 0.00 0.04 -0.04 -0.04 -0.01 -0.15 0.00 13 1 -0.19 -0.34 0.17 -0.07 0.21 0.44 0.02 0.30 0.27 14 1 -0.23 -0.37 0.14 -0.46 0.18 -0.07 -0.24 0.34 -0.14 15 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 16 6 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.03 0.00 0.00 0.00 0.00 0.00 -0.09 0.00 0.01 19 1 -0.04 0.00 -0.03 0.02 0.01 0.00 0.04 0.01 0.00 20 1 -0.04 0.00 -0.03 -0.02 0.01 0.00 0.04 -0.01 0.00 21 1 0.00 0.00 0.02 0.00 0.00 0.00 -0.02 0.00 0.09 22 8 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1285.3414 1287.3891 1301.8315 Red. masses -- 1.4488 1.1223 1.5250 Frc consts -- 1.4103 1.0959 1.5228 IR Inten -- 39.2081 2.5269 9.8512 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.03 0.01 2 6 0.03 0.03 -0.02 0.00 0.00 0.00 -0.03 -0.01 0.03 3 6 0.03 -0.03 -0.02 0.00 0.00 0.00 0.03 -0.01 -0.03 4 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.03 -0.01 5 1 -0.02 0.13 0.08 -0.01 0.02 0.01 0.03 -0.19 -0.11 6 1 0.15 0.02 -0.17 0.02 0.00 -0.03 0.08 0.00 -0.14 7 1 0.15 -0.02 -0.17 0.02 0.00 -0.03 -0.08 0.00 0.14 8 1 -0.02 -0.14 0.08 -0.01 -0.02 0.01 -0.03 -0.19 0.11 9 6 -0.08 0.09 0.05 0.00 0.01 0.00 0.00 -0.01 0.00 10 1 0.09 0.15 -0.40 0.00 -0.02 0.03 -0.04 0.06 0.04 11 1 0.45 0.09 0.01 -0.02 -0.02 -0.01 -0.06 0.06 0.03 12 6 -0.08 -0.09 0.05 0.00 -0.01 0.00 0.00 -0.01 0.00 13 1 0.09 -0.15 -0.40 0.00 0.02 0.03 0.04 0.06 -0.04 14 1 0.45 -0.09 0.01 -0.02 0.02 -0.01 0.06 0.06 -0.03 15 6 0.00 0.00 0.00 -0.07 0.00 0.05 0.00 -0.13 0.00 16 6 0.00 0.00 0.00 0.02 0.00 -0.01 -0.06 -0.05 0.04 17 6 0.00 0.00 0.00 0.02 0.00 -0.01 0.06 -0.05 -0.04 18 1 -0.01 0.00 0.00 0.71 0.00 -0.07 0.00 0.58 0.00 19 1 0.01 0.00 0.01 0.04 0.02 -0.02 0.10 0.13 -0.08 20 1 0.01 0.00 0.01 0.04 -0.02 -0.02 -0.11 0.13 0.08 21 1 0.00 0.00 0.01 0.17 0.00 -0.67 0.00 0.60 0.00 22 8 0.00 0.00 0.00 -0.02 -0.01 0.02 -0.05 0.03 0.03 23 8 0.00 0.00 0.00 -0.02 0.01 0.02 0.05 0.03 -0.03 46 47 48 A A A Frequencies -- 1305.4241 1345.4693 1394.5035 Red. masses -- 1.3633 1.8489 4.6165 Frc consts -- 1.3689 1.9720 5.2894 IR Inten -- 2.2988 17.2347 35.6950 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 0.03 0.00 0.03 0.01 0.03 -0.18 -0.07 2 6 -0.05 -0.02 0.06 -0.05 -0.05 0.05 -0.12 0.08 0.04 3 6 0.05 -0.02 -0.06 0.05 -0.05 -0.05 -0.12 -0.08 0.04 4 6 0.01 0.06 -0.03 0.00 0.03 -0.01 0.03 0.18 -0.07 5 1 0.06 -0.40 -0.23 0.02 -0.19 -0.11 0.06 -0.03 0.03 6 1 0.20 -0.01 -0.31 -0.03 -0.03 0.00 0.09 0.01 0.21 7 1 -0.20 -0.01 0.31 0.03 -0.03 0.00 0.09 -0.01 0.21 8 1 -0.06 -0.40 0.23 -0.02 -0.19 0.11 0.06 0.03 0.03 9 6 0.00 -0.03 0.01 -0.11 0.11 0.09 0.02 0.02 0.00 10 1 -0.08 0.14 0.08 0.17 -0.38 -0.10 0.13 -0.18 -0.13 11 1 -0.12 0.14 0.07 0.15 -0.42 -0.15 0.09 -0.10 -0.04 12 6 0.00 -0.03 -0.01 0.11 0.11 -0.09 0.02 -0.02 0.00 13 1 0.08 0.14 -0.08 -0.17 -0.38 0.10 0.13 0.18 -0.13 14 1 0.12 0.14 -0.07 -0.15 -0.42 0.15 0.09 0.10 -0.04 15 6 0.00 0.05 0.00 0.00 0.00 0.00 0.03 0.00 -0.01 16 6 0.03 0.02 -0.02 0.00 0.00 0.00 0.09 0.30 0.03 17 6 -0.03 0.02 0.02 0.00 0.00 0.00 0.09 -0.30 0.03 18 1 0.00 -0.23 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 19 1 -0.06 -0.07 0.04 -0.01 -0.01 0.01 -0.42 0.10 -0.01 20 1 0.06 -0.07 -0.04 0.01 -0.01 -0.01 -0.42 -0.10 -0.01 21 1 0.00 -0.24 0.00 0.00 -0.01 0.00 0.03 0.00 -0.03 22 8 0.02 -0.02 -0.01 0.00 0.00 0.00 -0.02 0.03 0.00 23 8 -0.02 -0.02 0.01 0.00 0.00 0.00 -0.02 -0.03 0.00 49 50 51 A A A Frequencies -- 1441.6405 1557.4044 1607.2097 Red. masses -- 3.4403 8.7827 7.9793 Frc consts -- 4.2127 12.5511 12.1439 IR Inten -- 1.2863 17.1253 5.9561 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.21 -0.09 -0.06 0.34 0.18 -0.12 0.19 0.33 2 6 -0.12 0.02 0.20 0.11 -0.13 -0.19 0.16 -0.15 -0.33 3 6 -0.12 -0.02 0.20 0.11 0.13 -0.19 -0.16 -0.15 0.33 4 6 0.04 -0.21 -0.09 -0.06 -0.34 0.18 0.12 0.19 -0.33 5 1 0.11 -0.20 -0.29 -0.07 0.05 0.02 -0.03 -0.32 -0.05 6 1 0.23 0.06 -0.38 0.05 -0.09 -0.09 -0.09 -0.14 0.06 7 1 0.23 -0.05 -0.38 0.05 0.09 -0.09 0.09 -0.14 -0.06 8 1 0.11 0.20 -0.29 -0.07 -0.05 0.02 0.03 -0.32 0.05 9 6 0.03 0.01 -0.03 -0.02 -0.02 0.01 0.04 0.01 -0.04 10 1 0.06 -0.09 -0.06 -0.07 0.10 0.08 0.03 -0.05 -0.06 11 1 0.14 -0.13 -0.07 -0.12 0.11 0.04 0.16 -0.10 -0.04 12 6 0.03 -0.01 -0.03 -0.02 0.02 0.01 -0.04 0.01 0.04 13 1 0.06 0.09 -0.06 -0.07 -0.10 0.08 -0.03 -0.06 0.06 14 1 0.14 0.13 -0.07 -0.12 -0.11 0.04 -0.16 -0.10 0.04 15 6 0.00 0.00 0.00 0.02 0.00 -0.02 0.00 0.00 0.00 16 6 0.01 0.01 0.00 -0.01 0.36 -0.02 -0.02 0.01 0.00 17 6 0.01 -0.01 0.00 -0.01 -0.36 -0.02 0.02 0.01 0.00 18 1 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 19 1 -0.04 0.00 -0.01 -0.11 0.09 0.22 0.05 -0.01 0.04 20 1 -0.04 0.00 -0.01 -0.11 -0.09 0.22 -0.05 -0.01 -0.04 21 1 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2653.2015 2661.2409 2675.5167 Red. masses -- 1.0785 1.0951 1.0894 Frc consts -- 4.4730 4.5697 4.5945 IR Inten -- 1.5032 25.0346 69.6803 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 7 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.03 0.00 0.04 0.00 0.00 0.00 -0.04 0.00 -0.05 10 1 -0.48 -0.18 -0.16 0.00 0.00 0.00 0.48 0.19 0.17 11 1 0.00 0.17 -0.43 0.00 0.00 0.00 0.00 -0.17 0.42 12 6 -0.03 0.00 -0.04 0.00 0.00 0.00 -0.04 0.00 -0.05 13 1 0.48 -0.18 0.16 0.00 0.00 0.00 0.48 -0.19 0.17 14 1 0.00 0.17 0.43 0.00 0.00 0.00 0.00 0.17 0.42 15 6 0.00 0.00 0.00 -0.05 0.00 -0.07 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.08 0.00 0.77 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 21 1 0.00 0.00 0.00 0.61 0.00 0.15 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 2699.4881 2737.0262 2738.5912 Red. masses -- 1.0403 1.0584 1.0651 Frc consts -- 4.4667 4.6713 4.7063 IR Inten -- 28.9432 1.0380 25.7215 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 2 6 0.00 0.00 0.00 -0.01 -0.03 0.00 0.00 -0.04 -0.01 3 6 0.00 0.00 0.00 0.01 -0.03 0.00 0.00 -0.04 0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 5 1 0.00 0.00 0.01 -0.03 -0.04 0.06 -0.06 -0.07 0.11 6 1 0.00 0.00 0.00 0.05 0.32 0.04 0.07 0.51 0.05 7 1 0.00 0.00 0.00 -0.05 0.32 -0.03 -0.08 0.52 -0.06 8 1 0.00 0.00 0.01 0.03 -0.04 -0.06 0.06 -0.07 -0.11 9 6 0.00 0.00 0.00 0.02 0.02 -0.02 -0.01 -0.02 0.01 10 1 0.00 0.00 0.00 -0.35 -0.13 -0.15 0.19 0.07 0.08 11 1 0.00 0.00 -0.01 0.03 -0.16 0.43 -0.02 0.09 -0.24 12 6 0.00 0.00 0.00 -0.02 0.02 0.02 0.01 -0.02 -0.01 13 1 0.00 0.00 0.00 0.35 -0.13 0.15 -0.22 0.08 -0.09 14 1 0.00 0.00 -0.01 -0.03 -0.15 -0.43 0.02 0.10 0.28 15 6 -0.05 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 0.02 0.01 17 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 0.02 -0.01 18 1 -0.10 0.00 -0.63 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.01 -0.01 -0.02 0.04 -0.08 -0.08 0.09 -0.18 -0.18 20 1 0.01 0.01 -0.02 -0.04 -0.08 0.08 -0.09 -0.18 0.18 21 1 0.73 0.00 0.23 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 2738.7354 2742.8054 2748.2332 Red. masses -- 1.0472 1.0707 1.0742 Frc consts -- 4.6278 4.7458 4.7803 IR Inten -- 39.2859 9.7007 204.8606 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 2 6 0.01 0.01 0.00 0.00 -0.05 -0.01 0.00 -0.02 0.00 3 6 0.01 -0.01 0.00 0.00 0.05 -0.01 0.00 -0.02 0.00 4 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 5 1 0.00 0.00 0.00 -0.06 -0.08 0.11 -0.02 -0.02 0.03 6 1 -0.03 -0.19 -0.02 0.09 0.63 0.07 0.04 0.28 0.03 7 1 -0.02 0.15 -0.02 0.09 -0.63 0.07 -0.04 0.28 -0.03 8 1 0.00 0.00 0.00 -0.06 0.07 0.11 0.02 -0.02 -0.03 9 6 0.03 0.02 -0.02 0.00 0.01 -0.01 0.00 0.00 0.00 10 1 -0.40 -0.14 -0.17 -0.08 -0.03 -0.04 0.02 0.01 0.01 11 1 0.04 -0.18 0.50 0.01 -0.04 0.12 0.00 0.01 -0.04 12 6 0.03 -0.02 -0.02 0.00 -0.01 -0.01 0.00 0.00 0.00 13 1 -0.38 0.14 -0.16 -0.08 0.03 -0.04 -0.02 0.01 -0.01 14 1 0.04 0.17 0.48 0.01 0.04 0.12 0.00 0.01 0.04 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.01 0.01 0.02 -0.04 -0.03 17 6 0.00 0.00 0.00 0.00 -0.01 0.01 -0.02 -0.04 0.03 18 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.07 -0.13 -0.14 -0.21 0.42 0.43 20 1 0.01 0.01 -0.01 0.06 0.13 -0.13 0.21 0.42 -0.44 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 2754.8484 2758.5138 2769.1127 Red. masses -- 1.0811 1.0701 1.0780 Frc consts -- 4.8340 4.7975 4.8702 IR Inten -- 198.1130 65.8327 57.1153 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 0.02 0.03 -0.04 0.02 0.02 -0.04 2 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 3 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 4 6 0.01 0.00 -0.01 -0.02 0.03 0.04 0.02 -0.02 -0.04 5 1 -0.08 -0.09 0.14 -0.28 -0.34 0.52 -0.28 -0.33 0.50 6 1 0.02 0.15 0.02 -0.02 -0.17 -0.02 -0.03 -0.18 -0.02 7 1 0.02 -0.15 0.02 0.02 -0.17 0.02 -0.03 0.18 -0.02 8 1 -0.08 0.09 0.14 0.28 -0.34 -0.52 -0.28 0.33 0.51 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.02 0.01 0.01 11 1 0.00 -0.02 0.04 0.00 0.00 0.00 0.00 0.01 -0.04 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.02 0.01 -0.01 0.00 0.00 0.00 0.02 -0.01 0.01 14 1 0.00 0.02 0.04 0.00 0.00 0.00 0.00 -0.01 -0.04 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.02 -0.04 -0.04 0.00 0.00 0.00 0.00 0.01 0.01 17 6 0.02 0.04 -0.04 0.00 0.00 0.00 0.00 -0.01 0.01 18 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 19 1 -0.21 0.44 0.45 -0.01 0.02 0.02 0.04 -0.09 -0.09 20 1 -0.21 -0.44 0.45 0.01 0.02 -0.02 0.04 0.09 -0.09 21 1 0.03 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 923.915761668.797461815.06812 X 0.99938 0.00001 -0.03515 Y -0.00002 1.00000 -0.00005 Z 0.03515 0.00005 0.99938 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09375 0.05190 0.04772 Rotational constants (GHZ): 1.95336 1.08146 0.99431 1 imaginary frequencies ignored. Zero-point vibrational energy 469022.8 (Joules/Mol) 112.09913 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 110.89 182.97 228.20 262.49 293.44 (Kelvin) 323.36 368.89 517.04 656.42 758.51 769.75 819.97 1000.93 1106.54 1119.62 1134.76 1185.67 1238.52 1240.42 1340.58 1360.45 1379.03 1395.66 1427.83 1435.04 1447.89 1491.68 1501.66 1509.83 1531.87 1570.62 1599.53 1641.20 1642.62 1679.64 1688.47 1712.64 1715.42 1728.58 1827.23 1837.24 1849.32 1852.26 1873.04 1878.21 1935.83 2006.38 2074.20 2240.75 2312.41 3817.36 3828.93 3849.47 3883.96 3937.97 3940.22 3940.42 3946.28 3954.09 3963.61 3968.88 3984.13 Zero-point correction= 0.178641 (Hartree/Particle) Thermal correction to Energy= 0.188159 Thermal correction to Enthalpy= 0.189104 Thermal correction to Gibbs Free Energy= 0.144095 Sum of electronic and zero-point Energies= 0.172488 Sum of electronic and thermal Energies= 0.182006 Sum of electronic and thermal Enthalpies= 0.182950 Sum of electronic and thermal Free Energies= 0.137941 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 118.072 37.657 94.729 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.416 Vibrational 116.294 31.695 24.345 Vibration 1 0.599 1.964 3.964 Vibration 2 0.611 1.926 2.988 Vibration 3 0.621 1.893 2.566 Vibration 4 0.630 1.864 2.303 Vibration 5 0.640 1.834 2.097 Vibration 6 0.649 1.803 1.921 Vibration 7 0.666 1.752 1.686 Vibration 8 0.734 1.556 1.125 Vibration 9 0.814 1.347 0.777 Vibration 10 0.882 1.190 0.594 Vibration 11 0.890 1.173 0.576 Vibration 12 0.926 1.096 0.504 Q Log10(Q) Ln(Q) Total Bot 0.526083D-66 -66.278946 -152.612913 Total V=0 0.776584D+16 15.890189 36.588512 Vib (Bot) 0.119169D-79 -79.923836 -184.031434 Vib (Bot) 1 0.267336D+01 0.427058 0.983337 Vib (Bot) 2 0.160420D+01 0.205260 0.472628 Vib (Bot) 3 0.127515D+01 0.105562 0.243066 Vib (Bot) 4 0.110000D+01 0.041392 0.095308 Vib (Bot) 5 0.976158D+00 -0.010480 -0.024131 Vib (Bot) 6 0.878366D+00 -0.056325 -0.129692 Vib (Bot) 7 0.758902D+00 -0.119814 -0.275883 Vib (Bot) 8 0.510263D+00 -0.292206 -0.672829 Vib (Bot) 9 0.373964D+00 -0.427170 -0.983595 Vib (Bot) 10 0.304153D+00 -0.516908 -1.190224 Vib (Bot) 11 0.297533D+00 -0.526464 -1.212229 Vib (Bot) 12 0.270078D+00 -0.568511 -1.309045 Vib (V=0) 0.175913D+03 2.245298 5.169991 Vib (V=0) 1 0.321972D+01 0.507818 1.169294 Vib (V=0) 2 0.218032D+01 0.338520 0.779471 Vib (V=0) 3 0.186968D+01 0.271767 0.625766 Vib (V=0) 4 0.170830D+01 0.232565 0.535500 Vib (V=0) 5 0.159676D+01 0.203240 0.467977 Vib (V=0) 6 0.151071D+01 0.179180 0.412577 Vib (V=0) 7 0.140881D+01 0.148852 0.342744 Vib (V=0) 8 0.121440D+01 0.084362 0.194251 Vib (V=0) 9 0.112438D+01 0.050913 0.117231 Vib (V=0) 10 0.108524D+01 0.035527 0.081804 Vib (V=0) 11 0.108183D+01 0.034159 0.078654 Vib (V=0) 12 0.106828D+01 0.028685 0.066050 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.598840D+06 5.777311 13.302750 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000181 0.000015485 0.000000998 2 6 0.000007338 -0.000003921 -0.000014626 3 6 0.000006150 0.000012143 0.000000060 4 6 -0.000000249 -0.000026471 -0.000005828 5 1 -0.000003086 0.000000893 0.000001478 6 1 -0.000004816 0.000002150 0.000005333 7 1 0.000004898 0.000002668 -0.000003361 8 1 -0.000002282 -0.000001485 0.000000263 9 6 -0.000003132 -0.000000589 0.000001460 10 1 0.000000043 0.000001544 0.000001337 11 1 -0.000001514 -0.000001363 0.000000505 12 6 0.000001042 0.000001567 0.000003733 13 1 0.000000266 0.000000002 -0.000000204 14 1 0.000000150 0.000000014 0.000000257 15 6 0.000001354 -0.000004517 0.000003202 16 6 -0.000014186 0.000030112 0.000015000 17 6 0.000010258 -0.000024480 -0.000003956 18 1 -0.000001034 0.000000136 0.000000345 19 1 0.000006269 -0.000000759 -0.000005971 20 1 -0.000011731 -0.000005116 0.000005998 21 1 0.000000688 -0.000000028 0.000001178 22 8 0.000004931 0.000000717 0.000003086 23 8 -0.000001540 0.000001297 -0.000010287 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030112 RMS 0.000007717 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000022078 RMS 0.000003217 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.09661 0.00107 0.00229 0.00400 0.00496 Eigenvalues --- 0.01068 0.01195 0.01348 0.01716 0.01949 Eigenvalues --- 0.02242 0.02360 0.02470 0.02950 0.02993 Eigenvalues --- 0.03078 0.03240 0.03296 0.03745 0.04073 Eigenvalues --- 0.04608 0.04632 0.05592 0.05695 0.05786 Eigenvalues --- 0.06609 0.06666 0.06882 0.07120 0.07186 Eigenvalues --- 0.07812 0.08532 0.08906 0.09336 0.10302 Eigenvalues --- 0.10383 0.10587 0.11471 0.14466 0.20080 Eigenvalues --- 0.23766 0.24411 0.24599 0.25138 0.25210 Eigenvalues --- 0.25210 0.26363 0.26374 0.26775 0.26809 Eigenvalues --- 0.26986 0.27619 0.28279 0.31242 0.32360 Eigenvalues --- 0.32604 0.34189 0.34695 0.38084 0.42074 Eigenvalues --- 0.49365 0.51818 0.57762 Eigenvectors required to have negative eigenvalues: R10 R6 R21 R2 R7 1 -0.59121 -0.59076 0.15915 -0.15654 0.14136 R1 D73 D75 D82 D79 1 0.14126 -0.13939 0.13938 -0.11099 0.11090 Angle between quadratic step and forces= 73.50 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00017530 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62357 0.00000 0.00000 0.00003 0.00003 2.62360 R2 2.66057 0.00002 0.00000 0.00006 0.00006 2.66063 R3 2.05228 0.00000 0.00000 -0.00001 -0.00001 2.05227 R4 2.05831 0.00000 0.00000 0.00002 0.00002 2.05833 R5 2.85366 0.00000 0.00000 0.00001 0.00001 2.85367 R6 4.04848 0.00000 0.00000 -0.00062 -0.00062 4.04785 R7 2.62368 -0.00001 0.00000 -0.00008 -0.00008 2.62360 R8 2.05835 0.00000 0.00000 -0.00002 -0.00002 2.05833 R9 2.85370 0.00000 0.00000 -0.00003 -0.00003 2.85367 R10 4.04713 -0.00001 0.00000 0.00072 0.00072 4.04785 R11 2.05227 0.00000 0.00000 0.00000 0.00000 2.05227 R12 2.10002 0.00000 0.00000 0.00001 0.00001 2.10003 R13 2.08946 0.00000 0.00000 0.00000 0.00000 2.08945 R14 2.91502 0.00000 0.00000 0.00000 0.00000 2.91502 R15 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 R16 2.08946 0.00000 0.00000 0.00000 0.00000 2.08945 R17 2.07464 0.00000 0.00000 0.00000 0.00000 2.07465 R18 2.07332 0.00000 0.00000 0.00000 0.00000 2.07332 R19 2.74587 0.00000 0.00000 0.00003 0.00003 2.74589 R20 2.74590 0.00001 0.00000 -0.00001 -0.00001 2.74589 R21 2.64437 0.00002 0.00000 0.00003 0.00003 2.64440 R22 2.02809 0.00000 0.00000 0.00003 0.00003 2.02812 R23 2.66722 0.00000 0.00000 0.00005 0.00005 2.66726 R24 2.02815 0.00000 0.00000 -0.00003 -0.00003 2.02812 R25 2.66733 0.00000 0.00000 -0.00007 -0.00007 2.66726 A1 2.06026 0.00000 0.00000 -0.00001 -0.00001 2.06025 A2 2.10990 0.00000 0.00000 0.00001 0.00001 2.10991 A3 2.09695 0.00000 0.00000 0.00001 0.00001 2.09696 A4 2.09662 0.00000 0.00000 -0.00007 -0.00007 2.09655 A5 2.09454 0.00000 0.00000 -0.00004 -0.00004 2.09450 A6 1.70207 0.00000 0.00000 0.00020 0.00020 1.70227 A7 2.01605 0.00000 0.00000 -0.00003 -0.00003 2.01603 A8 1.71220 0.00000 0.00000 0.00008 0.00008 1.71228 A9 1.66224 0.00000 0.00000 0.00006 0.00006 1.66230 A10 2.09650 0.00000 0.00000 0.00005 0.00005 2.09655 A11 2.09448 0.00000 0.00000 0.00002 0.00002 2.09450 A12 1.70241 0.00000 0.00000 -0.00014 -0.00014 1.70227 A13 2.01599 0.00000 0.00000 0.00003 0.00003 2.01603 A14 1.71239 0.00000 0.00000 -0.00012 -0.00012 1.71228 A15 1.66230 0.00000 0.00000 0.00000 0.00000 1.66230 A16 2.06026 0.00000 0.00000 -0.00001 -0.00001 2.06025 A17 2.09696 0.00000 0.00000 0.00000 0.00000 2.09696 A18 2.10988 0.00000 0.00000 0.00003 0.00003 2.10991 A19 1.87876 0.00000 0.00000 -0.00002 -0.00002 1.87874 A20 1.93893 0.00000 0.00000 0.00001 0.00001 1.93894 A21 1.96889 0.00000 0.00000 0.00000 0.00000 1.96889 A22 1.83854 0.00000 0.00000 0.00001 0.00001 1.83855 A23 1.90607 0.00000 0.00000 -0.00002 -0.00002 1.90605 A24 1.92711 0.00000 0.00000 0.00002 0.00002 1.92713 A25 1.96890 0.00000 0.00000 -0.00001 -0.00001 1.96889 A26 1.87874 0.00000 0.00000 0.00000 0.00000 1.87874 A27 1.93893 0.00000 0.00000 0.00001 0.00001 1.93894 A28 1.90605 0.00000 0.00000 0.00000 0.00000 1.90605 A29 1.92712 0.00000 0.00000 0.00001 0.00001 1.92713 A30 1.83856 0.00000 0.00000 0.00000 0.00000 1.83855 A31 2.03078 0.00000 0.00000 0.00000 0.00000 2.03079 A32 1.89743 0.00000 0.00000 -0.00002 -0.00002 1.89741 A33 1.89739 0.00000 0.00000 0.00002 0.00002 1.89741 A34 1.88611 0.00000 0.00000 0.00000 0.00000 1.88611 A35 1.88611 0.00000 0.00000 0.00000 0.00000 1.88611 A36 1.85875 0.00000 0.00000 -0.00002 -0.00002 1.85873 A37 1.88245 0.00000 0.00000 0.00010 0.00010 1.88255 A38 1.53280 0.00000 0.00000 0.00034 0.00034 1.53314 A39 1.77877 0.00000 0.00000 0.00010 0.00010 1.77887 A40 2.29969 0.00000 0.00000 -0.00015 -0.00015 2.29954 A41 1.90625 0.00000 0.00000 -0.00006 -0.00006 1.90620 A42 1.94742 0.00000 0.00000 -0.00009 -0.00009 1.94733 A43 1.88266 0.00000 0.00000 -0.00012 -0.00012 1.88255 A44 1.53364 -0.00001 0.00000 -0.00050 -0.00050 1.53314 A45 1.77886 0.00000 0.00000 0.00000 0.00000 1.77887 A46 2.29934 0.00000 0.00000 0.00020 0.00020 2.29954 A47 1.90616 0.00000 0.00000 0.00004 0.00004 1.90620 A48 1.94720 0.00000 0.00000 0.00012 0.00012 1.94733 A49 1.86978 0.00000 0.00000 -0.00001 -0.00001 1.86977 A50 1.86978 0.00000 0.00000 -0.00001 -0.00001 1.86977 D1 -2.95043 0.00000 0.00000 -0.00020 -0.00020 -2.95063 D2 0.61820 0.00000 0.00000 0.00017 0.00017 0.61837 D3 -1.13625 0.00000 0.00000 -0.00001 -0.00001 -1.13626 D4 -0.00025 0.00000 0.00000 -0.00018 -0.00018 -0.00043 D5 -2.71481 0.00000 0.00000 0.00019 0.00019 -2.71462 D6 1.81392 0.00000 0.00000 0.00002 0.00002 1.81394 D7 0.00022 0.00000 0.00000 -0.00022 -0.00022 0.00000 D8 2.95181 0.00000 0.00000 -0.00014 -0.00014 2.95167 D9 -2.95143 0.00000 0.00000 -0.00024 -0.00024 -2.95167 D10 0.00016 0.00000 0.00000 -0.00016 -0.00016 0.00000 D11 -0.58843 0.00000 0.00000 0.00001 0.00001 -0.58842 D12 1.51558 0.00000 0.00000 0.00001 0.00001 1.51558 D13 -2.76309 0.00000 0.00000 0.00001 0.00001 -2.76308 D14 2.96132 0.00000 0.00000 0.00038 0.00038 2.96170 D15 -1.21786 0.00000 0.00000 0.00037 0.00037 -1.21749 D16 0.78666 0.00000 0.00000 0.00037 0.00037 0.78703 D17 1.18858 0.00000 0.00000 0.00027 0.00027 1.18885 D18 -2.99060 0.00000 0.00000 0.00026 0.00026 -2.99033 D19 -0.98608 0.00000 0.00000 0.00026 0.00026 -0.98582 D20 0.99945 0.00000 0.00000 -0.00011 -0.00011 0.99933 D21 -2.95420 0.00000 0.00000 -0.00012 -0.00012 -2.95431 D22 -1.00640 0.00000 0.00000 -0.00013 -0.00013 -1.00654 D23 3.12906 0.00000 0.00000 -0.00012 -0.00012 3.12894 D24 -0.82458 0.00000 0.00000 -0.00012 -0.00012 -0.82470 D25 1.12321 0.00000 0.00000 -0.00014 -0.00014 1.12307 D26 -1.11666 0.00000 0.00000 -0.00012 -0.00012 -1.11678 D27 1.21288 0.00000 0.00000 -0.00012 -0.00012 1.21276 D28 -3.12251 0.00000 0.00000 -0.00014 -0.00014 -3.12265 D29 2.95085 0.00000 0.00000 -0.00022 -0.00022 2.95063 D30 0.00073 0.00000 0.00000 -0.00030 -0.00030 0.00043 D31 -0.61844 0.00000 0.00000 0.00007 0.00007 -0.61837 D32 2.71462 0.00000 0.00000 0.00000 0.00000 2.71462 D33 1.13627 0.00000 0.00000 -0.00001 -0.00001 1.13626 D34 -1.81386 0.00000 0.00000 -0.00009 -0.00009 -1.81394 D35 -1.51573 0.00000 0.00000 0.00015 0.00015 -1.51558 D36 2.76294 0.00000 0.00000 0.00015 0.00015 2.76309 D37 0.58831 0.00000 0.00000 0.00011 0.00011 0.58842 D38 1.21705 0.00000 0.00000 0.00044 0.00044 1.21749 D39 -0.78747 0.00000 0.00000 0.00044 0.00044 -0.78703 D40 -2.96209 0.00000 0.00000 0.00040 0.00040 -2.96169 D41 2.99003 0.00000 0.00000 0.00031 0.00031 2.99033 D42 0.98551 0.00000 0.00000 0.00031 0.00031 0.98582 D43 -1.18912 0.00000 0.00000 0.00027 0.00027 -1.18885 D44 -0.99921 0.00000 0.00000 -0.00012 -0.00012 -0.99933 D45 2.95441 0.00000 0.00000 -0.00010 -0.00010 2.95431 D46 1.00665 0.00000 0.00000 -0.00012 -0.00012 1.00654 D47 -3.12883 0.00000 0.00000 -0.00011 -0.00011 -3.12894 D48 0.82480 0.00000 0.00000 -0.00009 -0.00009 0.82470 D49 -1.12296 0.00000 0.00000 -0.00011 -0.00011 -1.12307 D50 1.11691 0.00000 0.00000 -0.00013 -0.00013 1.11678 D51 -1.21265 0.00000 0.00000 -0.00011 -0.00011 -1.21276 D52 3.12278 0.00000 0.00000 -0.00013 -0.00013 3.12265 D53 0.00012 0.00000 0.00000 -0.00012 -0.00012 0.00000 D54 -2.08819 0.00000 0.00000 -0.00011 -0.00011 -2.08831 D55 2.18122 0.00000 0.00000 -0.00011 -0.00011 2.18111 D56 2.08847 0.00000 0.00000 -0.00016 -0.00016 2.08831 D57 0.00016 0.00000 0.00000 -0.00016 -0.00016 0.00000 D58 -2.01362 0.00000 0.00000 -0.00015 -0.00015 -2.01377 D59 -2.18095 0.00000 0.00000 -0.00016 -0.00016 -2.18111 D60 2.01392 0.00000 0.00000 -0.00015 -0.00015 2.01377 D61 0.00015 0.00000 0.00000 -0.00015 -0.00015 0.00000 D62 1.88912 0.00000 0.00000 -0.00016 -0.00016 1.88896 D63 -2.17535 0.00000 0.00000 -0.00017 -0.00017 -2.17551 D64 -0.15249 0.00000 0.00000 -0.00017 -0.00017 -0.15266 D65 -1.88932 0.00000 0.00000 0.00036 0.00036 -1.88896 D66 2.17517 0.00000 0.00000 0.00034 0.00034 2.17551 D67 0.15232 0.00000 0.00000 0.00034 0.00034 0.15266 D68 -0.00011 0.00000 0.00000 0.00011 0.00011 0.00000 D69 1.80827 -0.00001 0.00000 -0.00062 -0.00062 1.80765 D70 -1.92017 0.00000 0.00000 0.00015 0.00015 -1.92002 D71 -1.80726 0.00000 0.00000 -0.00039 -0.00039 -1.80765 D72 0.00113 -0.00001 0.00000 -0.00113 -0.00113 0.00000 D73 2.55587 0.00000 0.00000 -0.00035 -0.00035 2.55551 D74 1.91977 0.00000 0.00000 0.00025 0.00025 1.92002 D75 -2.55503 0.00000 0.00000 -0.00049 -0.00049 -2.55551 D76 -0.00029 0.00000 0.00000 0.00029 0.00029 0.00000 D77 1.89215 0.00000 0.00000 -0.00025 -0.00025 1.89190 D78 -0.09612 0.00000 0.00000 -0.00039 -0.00039 -0.09651 D79 -2.77851 0.00000 0.00000 0.00014 0.00014 -2.77837 D80 -1.89195 0.00000 0.00000 0.00005 0.00005 -1.89190 D81 0.09657 0.00000 0.00000 -0.00007 -0.00007 0.09651 D82 2.77780 0.00000 0.00000 0.00057 0.00057 2.77837 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000620 0.001800 YES RMS Displacement 0.000175 0.001200 YES Predicted change in Energy=-1.539625D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3883 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4079 -DE/DX = 0.0 ! ! R3 R(1,5) 1.086 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0892 -DE/DX = 0.0 ! ! R5 R(2,12) 1.5101 -DE/DX = 0.0 ! ! R6 R(2,16) 2.1424 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3884 -DE/DX = 0.0 ! ! R8 R(3,7) 1.0892 -DE/DX = 0.0 ! ! R9 R(3,9) 1.5101 -DE/DX = 0.0 ! ! R10 R(3,17) 2.1416 -DE/DX = 0.0 ! ! R11 R(4,8) 1.086 -DE/DX = 0.0 ! ! R12 R(9,10) 1.1113 -DE/DX = 0.0 ! ! R13 R(9,11) 1.1057 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5426 -DE/DX = 0.0 ! ! R15 R(12,13) 1.1113 -DE/DX = 0.0 ! ! R16 R(12,14) 1.1057 -DE/DX = 0.0 ! ! R17 R(15,18) 1.0979 -DE/DX = 0.0 ! ! R18 R(15,21) 1.0972 -DE/DX = 0.0 ! ! R19 R(15,22) 1.4531 -DE/DX = 0.0 ! ! R20 R(15,23) 1.4531 -DE/DX = 0.0 ! ! R21 R(16,17) 1.3993 -DE/DX = 0.0 ! ! R22 R(16,19) 1.0732 -DE/DX = 0.0 ! ! R23 R(16,23) 1.4114 -DE/DX = 0.0 ! ! R24 R(17,20) 1.0732 -DE/DX = 0.0 ! ! R25 R(17,22) 1.4115 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.0441 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.8884 -DE/DX = 0.0 ! ! A3 A(4,1,5) 120.1465 -DE/DX = 0.0 ! ! A4 A(1,2,6) 120.1277 -DE/DX = 0.0 ! ! A5 A(1,2,12) 120.0081 -DE/DX = 0.0 ! ! A6 A(1,2,16) 97.5217 -DE/DX = 0.0 ! ! A7 A(6,2,12) 115.5113 -DE/DX = 0.0 ! ! A8 A(6,2,16) 98.1018 -DE/DX = 0.0 ! ! A9 A(12,2,16) 95.2393 -DE/DX = 0.0 ! ! A10 A(4,3,7) 120.1205 -DE/DX = 0.0 ! ! A11 A(4,3,9) 120.0047 -DE/DX = 0.0 ! ! A12 A(4,3,17) 97.5407 -DE/DX = 0.0 ! ! A13 A(7,3,9) 115.5079 -DE/DX = 0.0 ! ! A14 A(7,3,17) 98.113 -DE/DX = 0.0 ! ! A15 A(9,3,17) 95.2427 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.044 -DE/DX = 0.0 ! ! A17 A(1,4,8) 120.1472 -DE/DX = 0.0 ! ! A18 A(3,4,8) 120.8873 -DE/DX = 0.0 ! ! A19 A(3,9,10) 107.6451 -DE/DX = 0.0 ! ! A20 A(3,9,11) 111.0924 -DE/DX = 0.0 ! ! A21 A(3,9,12) 112.8091 -DE/DX = 0.0 ! ! A22 A(10,9,11) 105.3409 -DE/DX = 0.0 ! ! A23 A(10,9,12) 109.2098 -DE/DX = 0.0 ! ! A24 A(11,9,12) 110.4152 -DE/DX = 0.0 ! ! A25 A(2,12,9) 112.8097 -DE/DX = 0.0 ! ! A26 A(2,12,13) 107.6438 -DE/DX = 0.0 ! ! A27 A(2,12,14) 111.0928 -DE/DX = 0.0 ! ! A28 A(9,12,13) 109.2087 -DE/DX = 0.0 ! ! A29 A(9,12,14) 110.416 -DE/DX = 0.0 ! ! A30 A(13,12,14) 105.3414 -DE/DX = 0.0 ! ! A31 A(18,15,21) 116.3553 -DE/DX = 0.0 ! ! A32 A(18,15,22) 108.715 -DE/DX = 0.0 ! ! A33 A(18,15,23) 108.7124 -DE/DX = 0.0 ! ! A34 A(21,15,22) 108.0661 -DE/DX = 0.0 ! ! A35 A(21,15,23) 108.0662 -DE/DX = 0.0 ! ! A36 A(22,15,23) 106.4984 -DE/DX = 0.0 ! ! A37 A(2,16,17) 107.8564 -DE/DX = 0.0 ! ! A38 A(2,16,19) 87.8231 -DE/DX = 0.0 ! ! A39 A(2,16,23) 101.9158 -DE/DX = 0.0 ! ! A40 A(17,16,19) 131.7625 -DE/DX = 0.0 ! ! A41 A(17,16,23) 109.2203 -DE/DX = 0.0 ! ! A42 A(19,16,23) 111.5788 -DE/DX = 0.0 ! ! A43 A(3,17,16) 107.8687 -DE/DX = 0.0 ! ! A44 A(3,17,20) 87.8714 -DE/DX = 0.0 ! ! A45 A(3,17,22) 101.9214 -DE/DX = 0.0 ! ! A46 A(16,17,20) 131.7423 -DE/DX = 0.0 ! ! A47 A(16,17,22) 109.2147 -DE/DX = 0.0 ! ! A48 A(20,17,22) 111.5666 -DE/DX = 0.0 ! ! A49 A(15,22,17) 107.1308 -DE/DX = 0.0 ! ! A50 A(15,23,16) 107.1305 -DE/DX = 0.0 ! ! D1 D(4,1,2,6) -169.0471 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) 35.4201 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) -65.1025 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) -0.0144 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -155.5472 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) 103.9302 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0125 -DE/DX = 0.0 ! ! D8 D(2,1,4,8) 169.1263 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -169.1046 -DE/DX = 0.0 ! ! D10 D(5,1,4,8) 0.0091 -DE/DX = 0.0 ! ! D11 D(1,2,12,9) -33.7148 -DE/DX = 0.0 ! ! D12 D(1,2,12,13) 86.8362 -DE/DX = 0.0 ! ! D13 D(1,2,12,14) -158.3134 -DE/DX = 0.0 ! ! D14 D(6,2,12,9) 169.671 -DE/DX = 0.0 ! ! D15 D(6,2,12,13) -69.778 -DE/DX = 0.0 ! ! D16 D(6,2,12,14) 45.0724 -DE/DX = 0.0 ! ! D17 D(16,2,12,9) 68.1005 -DE/DX = 0.0 ! ! D18 D(16,2,12,13) -171.3485 -DE/DX = 0.0 ! ! D19 D(16,2,12,14) -56.4981 -DE/DX = 0.0 ! ! D20 D(1,2,16,17) 57.264 -DE/DX = 0.0 ! ! D21 D(1,2,16,19) -169.263 -DE/DX = 0.0 ! ! D22 D(1,2,16,23) -57.6627 -DE/DX = 0.0 ! ! D23 D(6,2,16,17) 179.282 -DE/DX = 0.0 ! ! D24 D(6,2,16,19) -47.245 -DE/DX = 0.0 ! ! D25 D(6,2,16,23) 64.3553 -DE/DX = 0.0 ! ! D26 D(12,2,16,17) -63.9801 -DE/DX = 0.0 ! ! D27 D(12,2,16,19) 69.4928 -DE/DX = 0.0 ! ! D28 D(12,2,16,23) -178.9069 -DE/DX = 0.0 ! ! D29 D(7,3,4,1) 169.0711 -DE/DX = 0.0 ! ! D30 D(7,3,4,8) 0.0416 -DE/DX = 0.0 ! ! D31 D(9,3,4,1) -35.4342 -DE/DX = 0.0 ! ! D32 D(9,3,4,8) 155.5363 -DE/DX = 0.0 ! ! D33 D(17,3,4,1) 65.1032 -DE/DX = 0.0 ! ! D34 D(17,3,4,8) -103.9263 -DE/DX = 0.0 ! ! D35 D(4,3,9,10) -86.8451 -DE/DX = 0.0 ! ! D36 D(4,3,9,11) 158.3045 -DE/DX = 0.0 ! ! D37 D(4,3,9,12) 33.7077 -DE/DX = 0.0 ! ! D38 D(7,3,9,10) 69.7318 -DE/DX = 0.0 ! ! D39 D(7,3,9,11) -45.1186 -DE/DX = 0.0 ! ! D40 D(7,3,9,12) -169.7154 -DE/DX = 0.0 ! ! D41 D(17,3,9,10) 171.3158 -DE/DX = 0.0 ! ! D42 D(17,3,9,11) 56.4655 -DE/DX = 0.0 ! ! D43 D(17,3,9,12) -68.1313 -DE/DX = 0.0 ! ! D44 D(4,3,17,16) -57.2507 -DE/DX = 0.0 ! ! D45 D(4,3,17,20) 169.2753 -DE/DX = 0.0 ! ! D46 D(4,3,17,22) 57.677 -DE/DX = 0.0 ! ! D47 D(7,3,17,16) -179.2687 -DE/DX = 0.0 ! ! D48 D(7,3,17,20) 47.2573 -DE/DX = 0.0 ! ! D49 D(7,3,17,22) -64.341 -DE/DX = 0.0 ! ! D50 D(9,3,17,16) 63.9943 -DE/DX = 0.0 ! ! D51 D(9,3,17,20) -69.4797 -DE/DX = 0.0 ! ! D52 D(9,3,17,22) 178.922 -DE/DX = 0.0 ! ! D53 D(3,9,12,2) 0.0069 -DE/DX = 0.0 ! ! D54 D(3,9,12,13) -119.6447 -DE/DX = 0.0 ! ! D55 D(3,9,12,14) 124.9747 -DE/DX = 0.0 ! ! D56 D(10,9,12,2) 119.6605 -DE/DX = 0.0 ! ! D57 D(10,9,12,13) 0.009 -DE/DX = 0.0 ! ! D58 D(10,9,12,14) -115.3717 -DE/DX = 0.0 ! ! D59 D(11,9,12,2) -124.9594 -DE/DX = 0.0 ! ! D60 D(11,9,12,13) 115.3891 -DE/DX = 0.0 ! ! D61 D(11,9,12,14) 0.0084 -DE/DX = 0.0 ! ! D62 D(18,15,22,17) 108.2386 -DE/DX = 0.0 ! ! D63 D(21,15,22,17) -124.6381 -DE/DX = 0.0 ! ! D64 D(23,15,22,17) -8.7371 -DE/DX = 0.0 ! ! D65 D(18,15,23,16) -108.2501 -DE/DX = 0.0 ! ! D66 D(21,15,23,16) 124.6283 -DE/DX = 0.0 ! ! D67 D(22,15,23,16) 8.7273 -DE/DX = 0.0 ! ! D68 D(2,16,17,3) -0.0065 -DE/DX = 0.0 ! ! D69 D(2,16,17,20) 103.6065 -DE/DX = 0.0 ! ! D70 D(2,16,17,22) -110.0176 -DE/DX = 0.0 ! ! D71 D(19,16,17,3) -103.5484 -DE/DX = 0.0 ! ! D72 D(19,16,17,20) 0.0646 -DE/DX = 0.0 ! ! D73 D(19,16,17,22) 146.4405 -DE/DX = 0.0 ! ! D74 D(23,16,17,3) 109.9947 -DE/DX = 0.0 ! ! D75 D(23,16,17,20) -146.3923 -DE/DX = 0.0 ! ! D76 D(23,16,17,22) -0.0164 -DE/DX = 0.0 ! ! D77 D(2,16,23,15) 108.4123 -DE/DX = 0.0 ! ! D78 D(17,16,23,15) -5.5072 -DE/DX = 0.0 ! ! D79 D(19,16,23,15) -159.1971 -DE/DX = 0.0 ! ! D80 D(3,17,22,15) -108.4006 -DE/DX = 0.0 ! ! D81 D(16,17,22,15) 5.5333 -DE/DX = 0.0 ! ! 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IN THE BIBLE WHEN AN ASS SPOKE IT WAS CONSIDERED A MIRACLE. Job cpu time: 0 days 0 hours 0 minutes 45.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 14 15:40:38 2017.