Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6904. 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. 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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 12-Dec-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\wm1415\Transition States\Exercise 2\Exo\exo_TS_PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine pop=full gfprint ---------------------------------------------------------------------- 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=1,24=100,25=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=3,28=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=3,19=2,28=1/1; 99/9=1/99; ---------------------- TS Berny Pm6 Level Exo ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.09075 1.35465 0.10291 C -2.02245 0.70585 -0.70156 C -2.02475 -0.69973 -0.70409 C -1.09611 -1.35472 0.09845 C 0.62808 -0.6986 -0.99787 C 0.62827 0.70296 -0.9941 H 0.37175 1.41963 -1.75114 H -0.93836 -2.42847 0.00311 H 0.36802 -1.41216 -1.75638 H -0.93087 2.42862 0.01262 C -0.70452 -0.77361 1.43301 H -1.42334 -1.14613 2.19255 C -0.70287 0.76736 1.43607 H 0.28657 -1.16512 1.73875 H -1.4225 1.13841 2.19556 H 0.28839 1.15554 1.74536 H -2.61704 1.25398 -1.42546 H -2.62094 -1.24315 -1.43029 C 2.36109 -0.00213 0.35958 O 1.69685 -1.16543 -0.20165 O 1.69837 1.16461 -0.1959 H 3.40329 -0.00199 0.01345 H 2.21732 -0.00481 1.44769 Add virtual bond connecting atoms C5 and C4 Dist= 4.06D+00. Add virtual bond connecting atoms C6 and C1 Dist= 4.05D+00. Add virtual bond connecting atoms H23 and H14 Dist= 4.29D+00. Add virtual bond connecting atoms H23 and H16 Dist= 4.29D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3915 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.1408 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.0896 calculate D2E/DX2 analytically ! ! R4 R(1,13) 1.5075 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4056 calculate D2E/DX2 analytically ! ! R6 R(2,17) 1.0854 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3912 calculate D2E/DX2 analytically ! ! R8 R(3,18) 1.0854 calculate D2E/DX2 analytically ! ! R9 R(4,5) 2.146 calculate D2E/DX2 analytically ! ! R10 R(4,8) 1.0895 calculate D2E/DX2 analytically ! ! R11 R(4,11) 1.5073 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.4016 calculate D2E/DX2 analytically ! ! R13 R(5,9) 1.0734 calculate D2E/DX2 analytically ! ! R14 R(5,20) 1.4122 calculate D2E/DX2 analytically ! ! R15 R(6,7) 1.0736 calculate D2E/DX2 analytically ! ! R16 R(6,21) 1.4126 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.1101 calculate D2E/DX2 analytically ! ! R18 R(11,13) 1.541 calculate D2E/DX2 analytically ! ! R19 R(11,14) 1.1086 calculate D2E/DX2 analytically ! ! R20 R(13,15) 1.1101 calculate D2E/DX2 analytically ! ! R21 R(13,16) 1.1086 calculate D2E/DX2 analytically ! ! R22 R(14,23) 2.2713 calculate D2E/DX2 analytically ! ! R23 R(16,23) 2.2706 calculate D2E/DX2 analytically ! ! R24 R(19,20) 1.4524 calculate D2E/DX2 analytically ! ! R25 R(19,21) 1.4523 calculate D2E/DX2 analytically ! ! R26 R(19,22) 1.0982 calculate D2E/DX2 analytically ! ! R27 R(19,23) 1.0976 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 95.7082 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 120.6597 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 120.1264 calculate D2E/DX2 analytically ! ! A4 A(6,1,10) 98.0345 calculate D2E/DX2 analytically ! ! A5 A(6,1,13) 97.3519 calculate D2E/DX2 analytically ! ! A6 A(10,1,13) 114.8046 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 117.9301 calculate D2E/DX2 analytically ! ! A8 A(1,2,17) 121.1276 calculate D2E/DX2 analytically ! ! A9 A(3,2,17) 120.1938 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 117.9491 calculate D2E/DX2 analytically ! ! A11 A(2,3,18) 120.1823 calculate D2E/DX2 analytically ! ! A12 A(4,3,18) 121.1236 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 95.604 calculate D2E/DX2 analytically ! ! A14 A(3,4,8) 120.6771 calculate D2E/DX2 analytically ! ! A15 A(3,4,11) 120.175 calculate D2E/DX2 analytically ! ! A16 A(5,4,8) 98.0647 calculate D2E/DX2 analytically ! ! A17 A(5,4,11) 97.2219 calculate D2E/DX2 analytically ! ! A18 A(8,4,11) 114.8235 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 107.7268 calculate D2E/DX2 analytically ! ! A20 A(4,5,9) 87.885 calculate D2E/DX2 analytically ! ! A21 A(4,5,20) 102.6479 calculate D2E/DX2 analytically ! ! A22 A(6,5,9) 131.8143 calculate D2E/DX2 analytically ! ! A23 A(6,5,20) 109.2057 calculate D2E/DX2 analytically ! ! A24 A(9,5,20) 111.2254 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 107.7991 calculate D2E/DX2 analytically ! ! A26 A(1,6,7) 88.0671 calculate D2E/DX2 analytically ! ! A27 A(1,6,21) 102.6652 calculate D2E/DX2 analytically ! ! A28 A(5,6,7) 131.7305 calculate D2E/DX2 analytically ! ! A29 A(5,6,21) 109.1743 calculate D2E/DX2 analytically ! ! A30 A(7,6,21) 111.1805 calculate D2E/DX2 analytically ! ! A31 A(4,11,12) 107.9494 calculate D2E/DX2 analytically ! ! A32 A(4,11,13) 112.8025 calculate D2E/DX2 analytically ! ! A33 A(4,11,14) 109.8935 calculate D2E/DX2 analytically ! ! A34 A(12,11,13) 109.5666 calculate D2E/DX2 analytically ! ! A35 A(12,11,14) 105.7639 calculate D2E/DX2 analytically ! ! A36 A(13,11,14) 110.5884 calculate D2E/DX2 analytically ! ! A37 A(1,13,11) 112.8013 calculate D2E/DX2 analytically ! ! A38 A(1,13,15) 107.9399 calculate D2E/DX2 analytically ! ! A39 A(1,13,16) 109.8998 calculate D2E/DX2 analytically ! ! A40 A(11,13,15) 109.5664 calculate D2E/DX2 analytically ! ! A41 A(11,13,16) 110.5899 calculate D2E/DX2 analytically ! ! A42 A(15,13,16) 105.7671 calculate D2E/DX2 analytically ! ! A43 A(11,14,23) 122.9694 calculate D2E/DX2 analytically ! ! A44 A(13,16,23) 122.9627 calculate D2E/DX2 analytically ! ! A45 A(20,19,21) 106.6778 calculate D2E/DX2 analytically ! ! A46 A(20,19,22) 108.1997 calculate D2E/DX2 analytically ! ! A47 A(20,19,23) 108.7368 calculate D2E/DX2 analytically ! ! A48 A(21,19,22) 108.2051 calculate D2E/DX2 analytically ! ! A49 A(21,19,23) 108.7467 calculate D2E/DX2 analytically ! ! A50 A(22,19,23) 115.8989 calculate D2E/DX2 analytically ! ! A51 A(5,20,19) 107.4107 calculate D2E/DX2 analytically ! ! A52 A(6,21,19) 107.4136 calculate D2E/DX2 analytically ! ! A53 A(14,23,16) 61.4534 calculate D2E/DX2 analytically ! ! A54 A(14,23,19) 103.8652 calculate D2E/DX2 analytically ! ! A55 A(16,23,19) 103.8861 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 66.4961 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,17) -103.61 calculate D2E/DX2 analytically ! ! D3 D(10,1,2,3) 169.3549 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,17) -0.7512 calculate D2E/DX2 analytically ! ! D5 D(13,1,2,3) -35.4324 calculate D2E/DX2 analytically ! ! D6 D(13,1,2,17) 154.4615 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -58.266 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,7) 75.2576 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,21) -173.4612 calculate D2E/DX2 analytically ! ! D10 D(10,1,6,5) 179.6157 calculate D2E/DX2 analytically ! ! D11 D(10,1,6,7) -46.8606 calculate D2E/DX2 analytically ! ! D12 D(10,1,6,21) 64.4205 calculate D2E/DX2 analytically ! ! D13 D(13,1,6,5) 63.1662 calculate D2E/DX2 analytically ! ! D14 D(13,1,6,7) -163.3102 calculate D2E/DX2 analytically ! ! D15 D(13,1,6,21) -52.029 calculate D2E/DX2 analytically ! ! D16 D(2,1,13,11) 33.7913 calculate D2E/DX2 analytically ! ! D17 D(2,1,13,15) -87.4042 calculate D2E/DX2 analytically ! ! D18 D(2,1,13,16) 157.7012 calculate D2E/DX2 analytically ! ! D19 D(6,1,13,11) -67.2095 calculate D2E/DX2 analytically ! ! D20 D(6,1,13,15) 171.595 calculate D2E/DX2 analytically ! ! D21 D(6,1,13,16) 56.7004 calculate D2E/DX2 analytically ! ! D22 D(10,1,13,11) -169.6181 calculate D2E/DX2 analytically ! ! D23 D(10,1,13,15) 69.1864 calculate D2E/DX2 analytically ! ! D24 D(10,1,13,16) -45.7082 calculate D2E/DX2 analytically ! ! D25 D(1,2,3,4) 0.0432 calculate D2E/DX2 analytically ! ! D26 D(1,2,3,18) -170.1809 calculate D2E/DX2 analytically ! ! D27 D(17,2,3,4) 170.2454 calculate D2E/DX2 analytically ! ! D28 D(17,2,3,18) 0.0213 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,5) -66.4042 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,8) -169.2371 calculate D2E/DX2 analytically ! ! D31 D(2,3,4,11) 35.318 calculate D2E/DX2 analytically ! ! D32 D(18,3,4,5) 103.7234 calculate D2E/DX2 analytically ! ! D33 D(18,3,4,8) 0.8905 calculate D2E/DX2 analytically ! ! D34 D(18,3,4,11) -154.5545 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) 58.2454 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,9) -75.2759 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,20) 173.4391 calculate D2E/DX2 analytically ! ! D38 D(8,4,5,6) -179.636 calculate D2E/DX2 analytically ! ! D39 D(8,4,5,9) 46.8426 calculate D2E/DX2 analytically ! ! D40 D(8,4,5,20) -64.4424 calculate D2E/DX2 analytically ! ! D41 D(11,4,5,6) -63.1894 calculate D2E/DX2 analytically ! ! D42 D(11,4,5,9) 163.2892 calculate D2E/DX2 analytically ! ! D43 D(11,4,5,20) 52.0042 calculate D2E/DX2 analytically ! ! D44 D(3,4,11,12) 87.5994 calculate D2E/DX2 analytically ! ! D45 D(3,4,11,13) -33.6037 calculate D2E/DX2 analytically ! ! D46 D(3,4,11,14) -157.5079 calculate D2E/DX2 analytically ! ! D47 D(5,4,11,12) -171.5914 calculate D2E/DX2 analytically ! ! D48 D(5,4,11,13) 67.2055 calculate D2E/DX2 analytically ! ! D49 D(5,4,11,14) -56.6987 calculate D2E/DX2 analytically ! ! D50 D(8,4,11,12) -69.2097 calculate D2E/DX2 analytically ! ! D51 D(8,4,11,13) 169.5873 calculate D2E/DX2 analytically ! ! D52 D(8,4,11,14) 45.683 calculate D2E/DX2 analytically ! ! D53 D(4,5,6,1) 0.0082 calculate D2E/DX2 analytically ! ! D54 D(4,5,6,7) -103.8124 calculate D2E/DX2 analytically ! ! D55 D(4,5,6,21) 110.8286 calculate D2E/DX2 analytically ! ! D56 D(9,5,6,1) 103.5388 calculate D2E/DX2 analytically ! ! D57 D(9,5,6,7) -0.2818 calculate D2E/DX2 analytically ! ! D58 D(9,5,6,21) -145.6409 calculate D2E/DX2 analytically ! ! D59 D(20,5,6,1) -110.7713 calculate D2E/DX2 analytically ! ! D60 D(20,5,6,7) 145.4081 calculate D2E/DX2 analytically ! ! D61 D(20,5,6,21) 0.0491 calculate D2E/DX2 analytically ! ! D62 D(4,5,20,19) -112.0425 calculate D2E/DX2 analytically ! ! D63 D(6,5,20,19) 2.0752 calculate D2E/DX2 analytically ! ! D64 D(9,5,20,19) 155.2878 calculate D2E/DX2 analytically ! ! D65 D(1,6,21,19) 112.0419 calculate D2E/DX2 analytically ! ! D66 D(5,6,21,19) -2.1534 calculate D2E/DX2 analytically ! ! D67 D(7,6,21,19) -155.0921 calculate D2E/DX2 analytically ! ! D68 D(4,11,13,1) -0.1079 calculate D2E/DX2 analytically ! ! D69 D(4,11,13,15) 120.1586 calculate D2E/DX2 analytically ! ! D70 D(4,11,13,16) -123.6365 calculate D2E/DX2 analytically ! ! D71 D(12,11,13,1) -120.3875 calculate D2E/DX2 analytically ! ! D72 D(12,11,13,15) -0.121 calculate D2E/DX2 analytically ! ! D73 D(12,11,13,16) 116.084 calculate D2E/DX2 analytically ! ! D74 D(14,11,13,1) 123.4123 calculate D2E/DX2 analytically ! ! D75 D(14,11,13,15) -116.3213 calculate D2E/DX2 analytically ! ! D76 D(14,11,13,16) -0.1163 calculate D2E/DX2 analytically ! ! D77 D(4,11,14,23) 98.6869 calculate D2E/DX2 analytically ! ! D78 D(12,11,14,23) -145.0372 calculate D2E/DX2 analytically ! ! D79 D(13,11,14,23) -26.497 calculate D2E/DX2 analytically ! ! D80 D(1,13,16,23) -98.4939 calculate D2E/DX2 analytically ! ! D81 D(11,13,16,23) 26.694 calculate D2E/DX2 analytically ! ! D82 D(15,13,16,23) 145.2366 calculate D2E/DX2 analytically ! ! D83 D(11,14,23,16) 29.1355 calculate D2E/DX2 analytically ! ! D84 D(11,14,23,19) -69.325 calculate D2E/DX2 analytically ! ! D85 D(13,16,23,14) -29.222 calculate D2E/DX2 analytically ! ! D86 D(13,16,23,19) 69.2038 calculate D2E/DX2 analytically ! ! D87 D(21,19,20,5) -3.3309 calculate D2E/DX2 analytically ! ! D88 D(22,19,20,5) -119.5505 calculate D2E/DX2 analytically ! ! D89 D(23,19,20,5) 113.7916 calculate D2E/DX2 analytically ! ! D90 D(20,19,21,6) 3.3601 calculate D2E/DX2 analytically ! ! D91 D(22,19,21,6) 119.5761 calculate D2E/DX2 analytically ! ! D92 D(23,19,21,6) -113.7558 calculate D2E/DX2 analytically ! ! D93 D(20,19,23,14) -26.1368 calculate D2E/DX2 analytically ! ! D94 D(20,19,23,16) -89.6486 calculate D2E/DX2 analytically ! ! D95 D(21,19,23,14) 89.6579 calculate D2E/DX2 analytically ! ! D96 D(21,19,23,16) 26.1461 calculate D2E/DX2 analytically ! ! D97 D(22,19,23,14) -148.232 calculate D2E/DX2 analytically ! ! D98 D(22,19,23,16) 148.2562 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 -1.090747 1.354648 0.102914 2 6 0 -2.022455 0.705853 -0.701561 3 6 0 -2.024745 -0.699730 -0.704087 4 6 0 -1.096111 -1.354724 0.098451 5 6 0 0.628076 -0.698596 -0.997872 6 6 0 0.628266 0.702958 -0.994095 7 1 0 0.371747 1.419630 -1.751142 8 1 0 -0.938355 -2.428468 0.003113 9 1 0 0.368017 -1.412161 -1.756382 10 1 0 -0.930872 2.428620 0.012623 11 6 0 -0.704519 -0.773608 1.433014 12 1 0 -1.423344 -1.146130 2.192552 13 6 0 -0.702867 0.767362 1.436071 14 1 0 0.286566 -1.165123 1.738754 15 1 0 -1.422496 1.138407 2.195563 16 1 0 0.288386 1.155544 1.745356 17 1 0 -2.617038 1.253978 -1.425456 18 1 0 -2.620939 -1.243149 -1.430287 19 6 0 2.361086 -0.002127 0.359582 20 8 0 1.696854 -1.165434 -0.201645 21 8 0 1.698373 1.164614 -0.195896 22 1 0 3.403291 -0.001993 0.013450 23 1 0 2.217316 -0.004807 1.447692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391472 0.000000 3 C 2.396679 1.405587 0.000000 4 C 2.709381 2.396687 1.391203 0.000000 5 C 2.895149 3.014231 2.669039 2.145984 0.000000 6 C 2.140825 2.666816 3.014980 2.898480 1.401559 7 H 2.362337 2.709853 3.366183 3.643164 2.262743 8 H 3.787500 3.390547 2.160766 1.089451 2.539318 9 H 3.638709 3.363478 2.709279 2.363762 1.073379 10 H 1.089554 2.160911 3.390693 3.787923 3.637430 11 C 2.539255 2.912417 2.513096 1.507349 2.773201 12 H 3.275836 3.487788 2.991901 2.129755 3.819347 13 C 1.507536 2.512880 2.912043 2.539118 3.137598 14 H 3.304877 3.845422 3.395029 2.153681 2.797034 15 H 2.129789 2.990047 3.485602 3.274158 4.216331 16 H 2.153895 3.395528 3.846087 3.306142 3.328442 17 H 2.162317 1.085355 2.165216 3.382431 3.811317 18 H 3.382417 2.165140 1.085412 2.162080 3.322592 19 C 3.717778 4.565380 4.566570 3.721548 2.308912 20 O 3.770184 4.193434 3.784129 2.815412 1.412162 21 O 2.811510 3.782951 4.194716 3.773969 2.293524 22 H 4.695195 5.518243 5.519536 4.699120 3.034774 23 H 3.820972 4.806244 4.807094 3.823811 2.997968 6 7 8 9 10 6 C 0.000000 7 H 1.073565 0.000000 8 H 3.640681 4.427375 0.000000 9 H 2.263303 2.831799 2.415639 0.000000 10 H 2.534226 2.413658 4.857103 4.423583 0.000000 11 C 3.138061 4.013415 2.199513 3.424957 3.510414 12 H 4.216984 5.035693 2.583264 4.344402 4.215858 13 C 2.771601 3.426161 3.510293 4.011093 2.199538 14 H 3.327905 4.343683 2.471624 3.504802 4.168533 15 H 3.816957 4.344523 4.214716 5.032812 2.582939 16 H 2.797310 3.507448 4.169586 4.342996 2.471775 17 H 3.319894 3.011038 4.291759 4.016013 2.508189 18 H 3.812470 4.018645 2.508128 3.011438 4.291876 19 C 2.309167 3.230174 4.111024 3.230762 4.106811 20 O 2.293631 3.292325 2.929422 2.060070 4.457362 21 O 1.412578 2.060038 4.461186 3.293134 2.924742 22 H 3.035271 3.784846 4.973710 3.785997 4.969190 23 H 2.998055 3.958243 4.233108 3.958111 4.229902 11 12 13 14 15 11 C 0.000000 12 H 1.110126 0.000000 13 C 1.540974 2.180092 0.000000 14 H 1.108608 1.769205 2.192052 0.000000 15 H 2.180086 2.284539 1.110121 2.904448 0.000000 16 H 2.192042 2.903051 1.108569 2.320677 1.769208 17 H 3.992454 4.502823 3.476950 4.929016 3.814717 18 H 3.477302 3.816886 3.992138 4.301453 4.500541 19 C 3.338469 4.357802 3.337477 2.749238 4.357424 20 O 2.931251 3.932962 3.489481 2.398763 4.559017 21 O 3.490551 4.559532 2.930372 3.341219 3.931868 22 H 4.414143 5.417928 4.413196 3.747469 5.417597 23 H 3.021323 3.887395 3.020571 2.271309 3.887735 16 17 18 19 20 16 H 0.000000 17 H 4.301770 0.000000 18 H 4.929767 2.497135 0.000000 19 C 2.748938 5.435613 5.437310 0.000000 20 O 3.340889 5.095188 4.489871 1.452399 0.000000 21 O 2.399293 4.488048 5.096812 1.452250 2.330055 22 H 3.747270 6.316034 6.317927 1.098180 2.076484 23 H 2.270637 5.762855 5.764110 1.097570 2.082846 21 22 23 21 O 0.000000 22 H 2.076426 0.000000 23 H 2.082842 1.861074 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.090747 1.354648 0.102913 2 6 0 -2.022455 0.705853 -0.701561 3 6 0 -2.024745 -0.699730 -0.704087 4 6 0 -1.096111 -1.354724 0.098451 5 6 0 0.628076 -0.698596 -0.997872 6 6 0 0.628266 0.702958 -0.994095 7 1 0 0.371747 1.419630 -1.751142 8 1 0 -0.938355 -2.428468 0.003113 9 1 0 0.368017 -1.412161 -1.756382 10 1 0 -0.930872 2.428620 0.012623 11 6 0 -0.704519 -0.773608 1.433014 12 1 0 -1.423344 -1.146130 2.192552 13 6 0 -0.702867 0.767362 1.436071 14 1 0 0.286566 -1.165123 1.738754 15 1 0 -1.422496 1.138407 2.195563 16 1 0 0.288386 1.155544 1.745356 17 1 0 -2.617038 1.253978 -1.425456 18 1 0 -2.620939 -1.243149 -1.430287 19 6 0 2.361086 -0.002127 0.359582 20 8 0 1.696854 -1.165434 -0.201645 21 8 0 1.698373 1.164614 -0.195896 22 1 0 3.403291 -0.001993 0.013450 23 1 0 2.217316 -0.004807 1.447692 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8999964 1.0977158 1.0231682 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.061212354059 2.559913894476 0.194478330146 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -3.821886064816 1.333868762162 -1.325758099052 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -3.826213592290 -1.322297522375 -1.330530848065 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -2.071349407979 -2.560057839045 0.186044520210 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 1.186890689105 -1.320155343836 -1.885704323474 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 1.187251114514 1.328397668745 -1.878567848322 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 0.702500455581 2.682712798284 -3.309179555915 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -1.773234866626 -4.589140181307 0.005882736118 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 0.695450439554 -2.668597772230 -3.319080398043 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 -1.759092295653 4.589425942029 0.023853823772 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 29 - 32 -1.331348283229 -1.461907728135 2.708004268922 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 33 - 33 -2.689729819777 -2.165871493980 4.143323586668 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C13 Shell 13 SP 6 bf 34 - 37 -1.328226457917 1.450103985497 2.713780613690 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H14 Shell 14 S 6 bf 38 - 38 0.541531603161 -2.201763173297 3.285768966715 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 39 - 39 -2.688127637724 2.151277247342 4.149013022931 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 40 - 40 0.544969729688 2.183662261379 3.298244504008 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H17 Shell 17 S 6 bf 41 - 41 -4.945485439040 2.369675464795 -2.693721624784 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H18 Shell 18 S 6 bf 42 - 42 -4.952857105844 -2.349210325197 -2.702851572034 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C19 Shell 19 SP 6 bf 43 - 46 4.461806825567 -0.004020313756 0.679511388701 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom O20 Shell 20 SP 6 bf 47 - 50 3.206589994013 -2.202350498110 -0.381054279830 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O21 Shell 21 SP 6 bf 51 - 54 3.209458897220 2.200801247993 -0.370190584443 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H22 Shell 22 S 6 bf 55 - 55 6.431288717610 -0.003766011782 0.025416400517 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H23 Shell 23 S 6 bf 56 - 56 4.190120275836 -0.009084137496 2.735741007697 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3555937137 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) = -0.543426016918E-02 A.U. after 18 cycles NFock= 17 Conv=0.72D-08 -V/T= 0.9999 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=1.11D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.17D-03 Max=3.61D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.88D-04 Max=8.00D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.62D-04 Max=2.38D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.84D-05 Max=5.64D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=8.99D-06 Max=8.33D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.57D-06 Max=1.69D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 66 RMS=3.67D-07 Max=4.51D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 46 RMS=1.00D-07 Max=1.28D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 4 RMS=1.74D-08 Max=1.64D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.68D-09 Max=1.96D-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 -- -1.16981 -1.08385 -1.06192 -0.97180 -0.94752 Alpha occ. eigenvalues -- -0.94367 -0.87084 -0.80570 -0.78347 -0.76474 Alpha occ. eigenvalues -- -0.65771 -0.64634 -0.62450 -0.59968 -0.57193 Alpha occ. eigenvalues -- -0.57092 -0.55802 -0.52426 -0.50328 -0.50083 Alpha occ. eigenvalues -- -0.49239 -0.48984 -0.47422 -0.46322 -0.43309 Alpha occ. eigenvalues -- -0.42406 -0.42277 -0.39269 -0.30814 -0.30188 Alpha virt. eigenvalues -- 0.01146 0.01458 0.05901 0.07904 0.08626 Alpha virt. eigenvalues -- 0.10966 0.15054 0.15320 0.15899 0.16605 Alpha virt. eigenvalues -- 0.17786 0.17933 0.18455 0.18526 0.19395 Alpha virt. eigenvalues -- 0.20259 0.20759 0.20876 0.21385 0.21798 Alpha virt. eigenvalues -- 0.22341 0.23072 0.23448 0.23709 0.23924 Alpha virt. eigenvalues -- 0.23986 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16981 -1.08385 -1.06192 -0.97180 -0.94752 1 1 C 1S 0.07578 0.34952 0.04500 -0.01267 0.03669 2 1PX 0.01830 -0.03915 0.01537 -0.02026 -0.12685 3 1PY -0.02595 -0.10871 0.00270 0.00187 -0.03188 4 1PZ 0.00107 0.00644 -0.00276 -0.13329 -0.13668 5 2 C 1S 0.05034 0.35494 0.01428 0.14236 0.38092 6 1PX 0.02393 0.08915 0.00877 0.01455 -0.01322 7 1PY -0.00892 -0.06418 0.01141 -0.03181 -0.09773 8 1PZ 0.01351 0.07404 0.00389 -0.03785 -0.02420 9 3 C 1S 0.05030 0.35487 -0.01563 0.14121 0.38796 10 1PX 0.02391 0.08924 -0.00899 0.01417 -0.01061 11 1PY 0.00883 0.06368 0.01117 0.03273 0.09285 12 1PZ 0.01353 0.07427 -0.00410 -0.03804 -0.02201 13 4 C 1S 0.07552 0.34913 -0.04602 -0.01522 0.04995 14 1PX 0.01824 -0.03875 -0.01502 -0.02047 -0.12768 15 1PY 0.02588 0.10889 0.00230 -0.00124 0.03230 16 1PZ 0.00120 0.00682 0.00273 -0.13313 -0.13681 17 5 C 1S 0.29173 0.07858 -0.15738 0.36319 -0.21997 18 1PX 0.13066 -0.09785 -0.11539 -0.00243 -0.01785 19 1PY 0.06958 0.01798 0.11133 0.07825 -0.04248 20 1PZ 0.10504 -0.00701 -0.08439 -0.04885 0.00417 21 6 C 1S 0.29150 0.07948 0.15754 0.36361 -0.22225 22 1PX 0.13039 -0.09761 0.11588 -0.00260 -0.01653 23 1PY -0.07036 -0.01728 0.11052 -0.07771 0.04084 24 1PZ 0.10442 -0.00667 0.08490 -0.04935 0.00436 25 7 H 1S 0.07240 0.05046 0.06536 0.16188 -0.08477 26 8 H 1S 0.02711 0.11172 -0.02580 -0.00048 0.00246 27 9 H 1S 0.07239 0.05018 -0.06541 0.16147 -0.08274 28 10 H 1S 0.02723 0.11193 0.02555 0.00073 -0.00389 29 11 C 1S 0.08102 0.32368 -0.02549 -0.30885 -0.27983 30 1PX 0.01143 -0.03514 -0.00471 -0.00659 -0.03132 31 1PY 0.01314 0.05027 0.01488 -0.05590 -0.05181 32 1PZ -0.02359 -0.07918 0.01060 -0.03808 -0.04172 33 12 H 1S 0.02513 0.12579 -0.00917 -0.14111 -0.12232 34 13 C 1S 0.08109 0.32387 0.02445 -0.30771 -0.28636 35 1PX 0.01143 -0.03519 0.00493 -0.00659 -0.03042 36 1PY -0.01302 -0.04976 0.01511 0.05675 0.04815 37 1PZ -0.02370 -0.07949 -0.01032 -0.03832 -0.03923 38 14 H 1S 0.04715 0.11257 -0.02063 -0.14421 -0.13252 39 15 H 1S 0.02516 0.12592 0.00874 -0.14057 -0.12533 40 16 H 1S 0.04716 0.11265 0.02031 -0.14375 -0.13548 41 17 H 1S 0.01264 0.10631 0.00610 0.06630 0.16276 42 18 H 1S 0.01262 0.10628 -0.00652 0.06580 0.16601 43 19 C 1S 0.33199 -0.11892 0.00069 -0.34933 0.29687 44 1PX -0.15150 0.02318 -0.00001 -0.02443 0.03463 45 1PY 0.00026 0.00027 0.25065 0.00002 0.00091 46 1PZ -0.11801 0.04122 0.00046 -0.04431 0.00195 47 20 O 1S 0.47185 -0.14783 -0.62381 -0.04647 0.05060 48 1PX -0.05738 -0.03509 0.05478 -0.16492 0.14824 49 1PY 0.21097 -0.05211 -0.08838 -0.04724 0.05323 50 1PZ -0.03166 -0.00510 0.03445 -0.15671 0.10310 51 21 O 1S 0.47098 -0.14571 0.62471 -0.04674 0.05317 52 1PX -0.05752 -0.03534 -0.05467 -0.16507 0.14972 53 1PY -0.21061 0.05190 -0.08877 0.04834 -0.05457 54 1PZ -0.03253 -0.00504 -0.03467 -0.15653 0.10347 55 22 H 1S 0.10123 -0.04732 0.00025 -0.15734 0.14613 56 23 H 1S 0.10836 -0.02755 0.00022 -0.18239 0.12036 6 7 8 9 10 O O O O O Eigenvalues -- -0.94367 -0.87084 -0.80570 -0.78347 -0.76474 1 1 C 1S 0.45444 -0.02360 0.05644 0.06480 0.36598 2 1PX -0.03556 0.04092 -0.02540 -0.17612 0.02588 3 1PY 0.01863 -0.00095 -0.00384 -0.00805 0.13697 4 1PZ 0.00074 -0.01807 0.11113 -0.23793 -0.01582 5 2 C 1S 0.24239 -0.07788 -0.00918 0.29796 -0.19269 6 1PX 0.07873 0.02560 -0.00905 0.01666 0.17553 7 1PY 0.16787 0.01743 -0.00614 0.19902 0.22303 8 1PZ 0.06383 -0.01095 0.02707 -0.01119 0.15066 9 3 C 1S -0.23245 -0.07766 0.01011 -0.29705 -0.19329 10 1PX -0.07853 0.02556 0.00835 -0.01644 0.17480 11 1PY 0.17087 -0.01765 -0.00498 0.19989 -0.22377 12 1PZ -0.06380 -0.01088 -0.02755 0.01139 0.14985 13 4 C 1S -0.45327 -0.02297 -0.05834 -0.06579 0.36570 14 1PX 0.03203 0.04076 0.02478 0.17601 0.02613 15 1PY 0.01925 0.00069 -0.00257 -0.00904 -0.13701 16 1PZ -0.00390 -0.01764 -0.11081 0.23801 -0.01630 17 5 C 1S -0.08657 0.26176 0.33739 0.09330 -0.04130 18 1PX 0.05007 -0.11497 0.02724 0.02452 -0.06267 19 1PY 0.05821 0.21566 -0.22859 -0.06330 -0.08212 20 1PZ -0.00089 -0.11171 -0.03692 0.00869 0.03014 21 6 C 1S 0.07864 0.26184 -0.33678 -0.09341 -0.04301 22 1PX -0.05112 -0.11502 -0.02763 -0.02474 -0.06323 23 1PY 0.05983 -0.21492 -0.22911 -0.06307 0.08084 24 1PZ 0.00166 -0.11290 0.03566 -0.00920 0.03085 25 7 H 1S 0.07012 0.10606 -0.25165 -0.05384 0.01444 26 8 H 1S -0.21782 -0.00811 -0.01345 -0.01974 0.25251 27 9 H 1S -0.07332 0.10597 0.25190 0.05392 0.01589 28 10 H 1S 0.21782 -0.00852 0.01203 0.01899 0.25252 29 11 C 1S -0.23819 -0.02618 -0.17039 0.31614 -0.15476 30 1PX 0.02778 0.02639 0.01204 0.02741 -0.03900 31 1PY 0.13864 -0.00064 0.09425 -0.17120 -0.15111 32 1PZ 0.07869 -0.00240 -0.00667 0.03222 -0.19178 33 12 H 1S -0.11261 -0.02187 -0.10048 0.17623 -0.10286 34 13 C 1S 0.23124 -0.02695 0.17124 -0.31579 -0.15499 35 1PX -0.02810 0.02647 -0.01174 -0.02774 -0.03857 36 1PY 0.14028 0.00014 0.09350 -0.17134 0.15183 37 1PZ -0.07915 -0.00230 0.00782 -0.03251 -0.19123 38 14 H 1S -0.10771 0.00711 -0.09128 0.19331 -0.08795 39 15 H 1S 0.10960 -0.02230 0.10099 -0.17594 -0.10287 40 16 H 1S 0.10449 0.00672 0.09171 -0.19319 -0.08821 41 17 H 1S 0.11117 -0.03526 -0.01343 0.19290 -0.13804 42 18 H 1S -0.10691 -0.03516 0.01394 -0.19236 -0.13844 43 19 C 1S 0.00548 0.43082 0.00021 -0.00003 0.04207 44 1PX 0.00062 0.09786 0.00025 0.00010 0.02490 45 1PY -0.06680 -0.00053 0.27624 0.10134 0.00086 46 1PZ 0.00012 0.08090 0.00075 0.00018 0.01770 47 20 O 1S 0.09136 -0.37386 -0.11014 -0.04656 0.03736 48 1PX 0.05779 0.09062 -0.28300 -0.11614 0.01427 49 1PY 0.02308 0.16749 -0.06167 -0.02339 -0.03640 50 1PZ 0.02611 0.07049 -0.24547 -0.06977 0.03352 51 21 O 1S -0.09028 -0.37438 0.10937 0.04687 0.03782 52 1PX -0.05247 0.09029 0.28283 0.11630 0.01613 53 1PY 0.02141 -0.16779 -0.06349 -0.02374 0.03580 54 1PZ -0.02191 0.06943 0.24495 0.06959 0.03540 55 22 H 1S 0.00268 0.22996 0.00011 0.00001 0.03082 56 23 H 1S 0.00241 0.23094 0.00014 -0.00007 0.02107 11 12 13 14 15 O O O O O Eigenvalues -- -0.65771 -0.64634 -0.62450 -0.59968 -0.57193 1 1 C 1S -0.02630 -0.01434 -0.05542 0.22142 -0.00841 2 1PX 0.01786 0.11388 0.03118 0.13871 -0.00501 3 1PY 0.12932 0.12265 -0.28986 0.17452 0.02483 4 1PZ -0.03928 -0.06256 -0.01591 -0.00355 -0.08091 5 2 C 1S 0.01398 0.02917 -0.03625 -0.23073 -0.01979 6 1PX -0.06863 -0.07108 0.19166 0.12861 0.05299 7 1PY 0.06298 0.03332 -0.19652 -0.13168 0.06904 8 1PZ -0.11606 -0.16616 0.15799 0.10370 -0.04252 9 3 C 1S 0.01434 0.02991 -0.03532 0.23071 -0.01865 10 1PX -0.06884 -0.07145 0.19189 -0.12928 0.05179 11 1PY -0.06252 -0.03293 0.19478 -0.13106 -0.06971 12 1PZ -0.11632 -0.16656 0.15850 -0.10429 -0.04412 13 4 C 1S -0.02632 -0.01505 -0.05621 -0.22128 -0.01029 14 1PX 0.01727 0.11278 0.03135 -0.13831 -0.00500 15 1PY -0.12883 -0.12247 0.29049 0.17476 -0.02400 16 1PZ -0.03974 -0.06310 -0.01469 0.00428 -0.08152 17 5 C 1S 0.07106 0.01655 0.04089 -0.03981 0.02273 18 1PX -0.05237 -0.09236 -0.14241 0.10839 -0.25572 19 1PY -0.25351 -0.06816 -0.09516 0.02830 0.18006 20 1PZ -0.25284 0.13216 -0.03211 0.05813 -0.20371 21 6 C 1S 0.07108 0.01654 0.04100 0.03941 0.02057 22 1PX -0.05188 -0.09239 -0.14194 -0.10777 -0.25397 23 1PY 0.25477 0.06746 0.09527 0.02891 -0.18026 24 1PZ -0.25171 0.13275 -0.03124 -0.05711 -0.20182 25 7 H 1S 0.26660 0.00299 0.09408 0.08562 0.07047 26 8 H 1S 0.07837 0.08690 -0.20902 -0.24497 0.01373 27 9 H 1S 0.26650 0.00349 0.09460 -0.08643 0.07413 28 10 H 1S 0.07869 0.08743 -0.20819 0.24502 0.01489 29 11 C 1S 0.03715 -0.02578 -0.01640 0.16848 0.00906 30 1PX 0.01301 0.23272 0.02120 0.00285 0.01689 31 1PY -0.03151 -0.06402 0.14517 -0.06502 0.02035 32 1PZ 0.12945 0.02962 -0.14724 0.17457 0.08680 33 12 H 1S 0.07595 -0.08025 -0.11840 0.17301 0.03355 34 13 C 1S 0.03721 -0.02646 -0.01702 -0.16830 0.00810 35 1PX 0.01306 0.23296 0.02089 -0.00281 0.01620 36 1PY 0.03104 0.06309 -0.14487 -0.06454 -0.02110 37 1PZ 0.12970 0.02946 -0.14829 -0.17461 0.08519 38 14 H 1S 0.05194 0.16773 -0.04616 0.12656 0.02324 39 15 H 1S 0.07593 -0.08109 -0.11885 -0.17277 0.03246 40 16 H 1S 0.05214 0.16728 -0.04678 -0.12674 0.02208 41 17 H 1S 0.10031 0.12030 -0.21966 -0.25444 0.01296 42 18 H 1S 0.10058 0.12106 -0.21880 0.25463 0.01479 43 19 C 1S 0.09869 0.01986 0.03077 0.00009 -0.14287 44 1PX 0.32235 -0.21934 0.05198 0.00077 -0.31587 45 1PY -0.00033 -0.00074 -0.00081 0.15641 -0.00103 46 1PZ 0.05108 0.41445 0.23650 -0.00081 -0.15202 47 20 O 1S 0.14352 -0.00005 0.12582 0.02588 0.15285 48 1PX 0.11302 -0.23580 -0.02298 -0.12692 0.31893 49 1PY -0.27290 -0.06820 -0.21446 -0.04173 -0.00451 50 1PZ -0.10018 0.21693 0.10793 -0.11879 0.29517 51 21 O 1S 0.14346 -0.00011 0.12580 -0.02678 0.15342 52 1PX 0.11326 -0.23549 -0.02312 0.12713 0.31628 53 1PY 0.27307 0.06728 0.21378 -0.04349 0.00357 54 1PZ -0.09889 0.21753 0.10848 0.11718 0.29324 55 22 H 1S 0.24095 -0.20326 0.00479 0.00072 -0.25929 56 23 H 1S 0.06842 0.30871 0.16801 -0.00084 -0.15703 16 17 18 19 20 O O O O O Eigenvalues -- -0.57092 -0.55802 -0.52426 -0.50328 -0.50083 1 1 C 1S -0.11588 0.02124 0.01436 -0.08589 -0.00241 2 1PX 0.01772 0.20325 0.15306 0.15896 0.00214 3 1PY -0.06141 -0.01720 0.04439 0.38756 0.00647 4 1PZ -0.05005 0.03001 0.35744 -0.06183 0.01706 5 2 C 1S 0.05143 0.00208 -0.00977 -0.01706 0.01952 6 1PX -0.03287 0.00145 -0.24162 -0.18614 0.04193 7 1PY 0.02536 -0.11396 -0.27956 0.02235 -0.17177 8 1PZ -0.07478 -0.12515 -0.07022 -0.24574 0.07661 9 3 C 1S -0.05167 0.00156 -0.00948 0.01752 0.01912 10 1PX 0.03425 0.00209 -0.24097 0.18638 0.03663 11 1PY 0.02393 0.11462 0.28041 0.02548 0.17060 12 1PZ 0.07501 -0.12460 -0.06960 0.24776 0.06894 13 4 C 1S 0.11554 0.02169 0.01439 0.08593 -0.00512 14 1PX -0.01845 0.20359 0.15301 -0.15718 0.00810 15 1PY -0.06129 0.01512 -0.04625 0.38773 -0.01828 16 1PZ 0.04791 0.02969 0.35754 0.06456 0.01466 17 5 C 1S -0.19169 -0.03228 0.03593 0.03384 -0.06942 18 1PX 0.17202 -0.05561 -0.03738 0.02322 0.08326 19 1PY 0.11866 0.01995 0.06583 -0.00948 -0.37642 20 1PZ 0.25230 0.04649 -0.06067 -0.03609 -0.18580 21 6 C 1S 0.19206 -0.03154 0.03633 -0.03603 -0.06842 22 1PX -0.17438 -0.05636 -0.03750 -0.02108 0.08479 23 1PY 0.11802 -0.01980 -0.06530 0.00293 0.37741 24 1PZ -0.25450 0.04604 -0.06134 0.02978 -0.18582 25 7 H 1S 0.31522 -0.03723 0.02022 -0.01775 0.22978 26 8 H 1S 0.09251 0.02077 0.03726 -0.26589 0.01746 27 9 H 1S -0.31429 -0.03787 0.01962 0.02551 0.22860 28 10 H 1S -0.09285 0.01941 0.03734 0.26611 0.00931 29 11 C 1S -0.07146 0.02942 -0.00610 0.03415 -0.01030 30 1PX -0.03921 0.37898 -0.19608 -0.19624 0.07657 31 1PY 0.02684 0.00853 -0.26717 0.01267 -0.07579 32 1PZ -0.09939 -0.20948 -0.22574 -0.13397 0.01261 33 12 H 1S -0.06988 -0.26082 0.04156 0.03942 -0.01905 34 13 C 1S 0.07152 0.03005 -0.00605 -0.03418 -0.00920 35 1PX 0.03882 0.37907 -0.19521 0.19867 0.06941 36 1PY 0.02535 -0.00834 0.26849 0.01282 0.07524 37 1PZ 0.10135 -0.20882 -0.22469 0.13322 0.00921 38 14 H 1S -0.08429 0.18892 -0.10301 -0.14690 0.06688 39 15 H 1S 0.07062 -0.26038 0.04187 -0.04115 -0.01705 40 16 H 1S 0.08435 0.18907 -0.10300 0.14862 0.06157 41 17 H 1S 0.08388 0.01896 0.02471 0.19808 -0.10915 42 18 H 1S -0.08422 0.01848 0.02525 -0.20061 -0.10251 43 19 C 1S -0.00076 -0.04227 -0.00938 0.00095 0.06124 44 1PX -0.00185 0.17028 -0.03659 -0.00616 -0.35214 45 1PY 0.33308 0.00121 0.00035 -0.03220 0.00088 46 1PZ 0.00111 -0.31565 0.06637 -0.00214 -0.09976 47 20 O 1S 0.08360 0.00330 0.04446 -0.01961 -0.12786 48 1PX -0.27736 0.12029 0.04553 0.06848 0.01297 49 1PY -0.12338 0.01032 -0.06074 0.08070 0.28836 50 1PZ -0.15847 -0.06790 0.07979 -0.10177 -0.06082 51 21 O 1S -0.08173 0.00293 0.04397 0.01536 -0.12832 52 1PX 0.28025 0.12087 0.04600 -0.06734 0.01551 53 1PY -0.12373 -0.01076 0.05941 0.07039 -0.29026 54 1PZ 0.16161 -0.06734 0.08045 0.10070 -0.06637 55 22 H 1S -0.00189 0.16566 -0.04714 -0.00360 -0.20829 56 23 H 1S -0.00005 -0.24223 0.03332 -0.00032 0.00076 21 22 23 24 25 O O O O O Eigenvalues -- -0.49239 -0.48984 -0.47422 -0.46322 -0.43309 1 1 C 1S 0.01088 -0.00478 0.01385 0.01666 -0.03814 2 1PX 0.02958 -0.05526 0.08467 -0.21169 -0.15155 3 1PY -0.07860 0.05285 -0.21814 -0.03194 0.11239 4 1PZ 0.09138 0.01608 -0.06922 0.11272 -0.20001 5 2 C 1S -0.04947 -0.01936 0.03613 0.03312 -0.03484 6 1PX -0.14880 -0.00617 0.09595 -0.12735 0.11506 7 1PY 0.27599 -0.00568 -0.00261 0.13914 -0.00692 8 1PZ -0.14034 0.02196 0.01812 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0.02355 0.00438 0.31552 16 1PZ -0.00089 -0.01736 0.02724 0.12825 -0.00011 17 5 C 1S -0.03179 -0.29651 -0.12592 0.02640 0.05784 18 1PX 0.01383 0.04396 0.09129 -0.03672 -0.01153 19 1PY 0.02774 0.26829 0.34457 -0.06209 -0.06102 20 1PZ 0.01981 0.18036 0.31618 -0.03721 -0.03994 21 6 C 1S -0.03211 -0.30201 0.11370 -0.02659 0.05792 22 1PX 0.01389 0.04598 -0.08836 0.03672 -0.01123 23 1PY -0.02864 -0.28189 0.33481 -0.06251 0.06134 24 1PZ 0.02056 0.19255 -0.30737 0.03711 -0.03983 25 7 H 1S 0.06240 0.51078 -0.48225 0.08660 -0.10783 26 8 H 1S -0.06350 0.10138 0.06200 0.25892 0.41750 27 9 H 1S 0.06114 0.49081 0.50268 -0.08623 -0.10767 28 10 H 1S -0.06355 0.10362 -0.05871 -0.26150 0.41671 29 11 C 1S -0.06088 -0.02203 0.00173 0.08817 -0.12961 30 1PX 0.38472 -0.04608 0.01755 0.08713 0.04625 31 1PY 0.03359 0.00068 -0.01907 -0.01925 0.04141 32 1PZ -0.05244 0.01782 -0.00411 -0.06459 -0.09377 33 12 H 1S 0.35640 -0.02701 0.00717 0.02993 0.17681 34 13 C 1S -0.06115 -0.02200 -0.00249 -0.08707 -0.13009 35 1PX 0.38480 -0.04526 -0.01832 -0.08728 0.04370 36 1PY -0.03416 0.00022 -0.01907 -0.01896 -0.04112 37 1PZ -0.05138 0.01739 0.00469 0.06467 -0.09243 38 14 H 1S -0.30808 0.05433 -0.02870 -0.14587 0.08072 39 15 H 1S 0.35641 -0.02649 -0.00756 -0.03096 0.17454 40 16 H 1S -0.30804 0.05309 0.02971 0.14491 0.08315 41 17 H 1S -0.11660 0.03751 0.02008 0.18551 0.22970 42 18 H 1S -0.11672 0.03838 -0.01877 -0.18661 0.22928 43 19 C 1S -0.04682 0.07730 0.00143 -0.00004 0.00084 44 1PX 0.00439 -0.02584 -0.00061 -0.00004 0.01170 45 1PY 0.00032 0.00119 -0.05834 0.01156 -0.00013 46 1PZ -0.09350 -0.00533 -0.00046 -0.00012 0.02581 47 20 O 1S -0.00321 -0.00164 -0.02451 0.00476 0.00109 48 1PX -0.01098 -0.05555 0.00607 0.00392 0.01491 49 1PY -0.01198 -0.04569 -0.05451 0.01109 0.01357 50 1PZ 0.01065 -0.06251 -0.02843 0.00344 0.00602 51 21 O 1S -0.00327 -0.00260 0.02435 -0.00478 0.00108 52 1PX -0.01095 -0.05518 -0.00840 -0.00400 0.01494 53 1PY 0.01207 0.04802 -0.05255 0.01121 -0.01365 54 1PZ 0.01061 -0.06354 0.02578 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17 5 C 1S -0.00281 -0.01422 -0.00700 0.00465 -0.00417 18 1PX 0.00110 0.00276 0.01421 0.01204 -0.00133 19 1PY 0.00074 0.01250 0.02175 0.00352 -0.01172 20 1PZ -0.00160 0.00166 0.00425 0.00294 -0.00920 21 6 C 1S 0.00329 -0.01427 0.00682 -0.00473 0.00392 22 1PX -0.00122 0.00301 -0.01418 -0.01212 0.00109 23 1PY 0.00119 -0.01294 0.02166 0.00349 -0.01197 24 1PZ 0.00134 0.00175 -0.00418 -0.00296 0.00902 25 7 H 1S 0.00107 0.02012 -0.02863 -0.00325 0.01023 26 8 H 1S 0.10337 -0.29978 -0.29239 -0.00847 0.26236 27 9 H 1S -0.00186 0.01961 0.02884 0.00335 -0.01003 28 10 H 1S -0.10069 -0.30375 0.28852 0.00784 -0.26119 29 11 C 1S 0.06960 -0.17715 -0.08253 0.34408 -0.20919 30 1PX -0.43306 -0.02833 -0.04933 0.12580 0.04574 31 1PY -0.01611 0.11596 0.09727 -0.06420 -0.05186 32 1PZ 0.14241 -0.10075 0.01042 0.21258 -0.00925 33 12 H 1S -0.40579 0.17452 0.04506 -0.27663 0.14363 34 13 C 1S -0.06990 -0.17731 0.07886 -0.34653 0.20130 35 1PX 0.43361 -0.02785 0.04882 -0.12618 -0.04739 36 1PY -0.01643 -0.11663 0.09487 -0.06453 -0.05639 37 1PZ -0.14218 -0.10064 -0.01151 -0.21379 0.00685 38 14 H 1S 0.28277 0.19347 0.12060 -0.37806 0.08478 39 15 H 1S 0.40651 0.17489 -0.04190 0.27842 -0.13776 40 16 H 1S -0.28274 0.19340 -0.11675 0.38061 -0.07732 41 17 H 1S 0.06344 0.32797 0.35823 0.14413 0.26788 42 18 H 1S -0.06287 0.33273 -0.35516 -0.14464 -0.27380 43 19 C 1S -0.00005 0.02488 0.00020 0.00015 0.00034 44 1PX 0.00005 0.00717 0.00008 0.00005 0.00016 45 1PY 0.00713 -0.00001 -0.00113 -0.01210 0.00407 46 1PZ 0.00003 0.02446 0.00023 0.00016 0.00047 47 20 O 1S -0.00010 0.00125 -0.00092 -0.00094 0.00035 48 1PX 0.00275 -0.00201 -0.00147 -0.00698 0.00125 49 1PY 0.00382 -0.00063 -0.00265 -0.00707 0.00368 50 1PZ -0.00365 -0.00973 -0.00172 0.01167 -0.00232 51 21 O 1S 0.00010 0.00123 0.00094 0.00097 -0.00028 52 1PX -0.00263 -0.00207 0.00148 0.00699 -0.00118 53 1PY 0.00372 0.00079 -0.00270 -0.00706 0.00351 54 1PZ 0.00372 -0.00970 0.00153 -0.01183 0.00193 55 22 H 1S -0.00001 -0.01276 -0.00011 -0.00007 -0.00018 56 23 H 1S 0.00002 -0.05175 -0.00047 -0.00037 -0.00088 56 V Eigenvalues -- 0.23986 1 1 C 1S 0.02566 2 1PX -0.11886 3 1PY 0.00664 4 1PZ -0.17823 5 2 C 1S -0.21590 6 1PX 0.03221 7 1PY -0.17379 8 1PZ 0.07323 9 3 C 1S -0.21692 10 1PX 0.02635 11 1PY 0.16786 12 1PZ 0.06622 13 4 C 1S 0.02712 14 1PX -0.12127 15 1PY 0.00162 16 1PZ -0.17805 17 5 C 1S 0.00718 18 1PX 0.00840 19 1PY -0.00442 20 1PZ 0.00733 21 6 C 1S 0.00725 22 1PX 0.00841 23 1PY 0.00409 24 1PZ 0.00765 25 7 H 1S -0.00379 26 8 H 1S -0.01181 27 9 H 1S -0.00402 28 10 H 1S -0.01678 29 11 C 1S 0.31529 30 1PX 0.06542 31 1PY -0.18929 32 1PZ 0.08981 33 12 H 1S -0.23629 34 13 C 1S 0.31848 35 1PX 0.06411 36 1PY 0.18745 37 1PZ 0.08986 38 14 H 1S -0.30411 39 15 H 1S -0.23829 40 16 H 1S -0.30446 41 17 H 1S 0.26852 42 18 H 1S 0.25961 43 19 C 1S -0.02710 44 1PX -0.01300 45 1PY 0.00012 46 1PZ -0.03757 47 20 O 1S -0.00269 48 1PX -0.00289 49 1PY -0.00668 50 1PZ 0.01517 51 21 O 1S -0.00271 52 1PX -0.00285 53 1PY 0.00667 54 1PZ 0.01520 55 22 H 1S 0.01450 56 23 H 1S 0.07172 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12212 2 1PX 0.02737 0.94883 3 1PY 0.05337 0.01413 1.04510 4 1PZ -0.00833 0.00970 -0.00905 0.96410 5 2 C 1S 0.29469 -0.34444 -0.23264 -0.26503 1.10317 6 1PX 0.37242 0.12602 -0.33736 -0.51538 -0.04820 7 1PY 0.21864 -0.30339 -0.03913 -0.16657 0.03903 8 1PZ 0.25772 -0.62392 -0.10197 0.08840 -0.03281 9 3 C 1S 0.00142 0.00385 0.00605 -0.00254 0.28577 10 1PX -0.00026 -0.00787 -0.01197 0.01445 -0.02163 11 1PY -0.00289 0.02116 0.00812 0.00679 0.48701 12 1PZ -0.00484 0.03311 -0.01243 -0.01369 0.02407 13 4 C 1S -0.03752 -0.03722 0.03312 0.01591 0.00142 14 1PX -0.03772 -0.21332 0.07497 0.12328 0.00387 15 1PY -0.03322 -0.07468 0.03492 0.04540 -0.00605 16 1PZ 0.01604 0.12282 -0.04514 -0.12697 -0.00258 17 5 C 1S -0.00500 -0.00406 0.00762 0.00209 -0.00701 18 1PX 0.01439 -0.00533 0.00734 0.00498 0.01124 19 1PY 0.00181 -0.01636 0.01081 0.01232 0.00160 20 1PZ -0.01653 -0.01289 0.00100 0.00683 -0.01048 21 6 C 1S 0.02903 0.12977 -0.05871 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C 0.006996 6 C 0.007246 7 H 0.176419 8 H 0.129817 9 H 0.176569 10 H 0.129776 11 C -0.258181 12 H 0.137767 13 C -0.258400 14 H 0.142533 15 H 0.137787 16 H 0.142524 17 H 0.142187 18 H 0.142105 19 C 0.208721 20 O -0.425705 21 O -0.426233 22 H 0.128166 23 H 0.123761 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.049631 2 C -0.059590 3 C -0.058541 4 C 0.048530 5 C 0.183565 6 C 0.183665 11 C 0.022119 13 C 0.021910 19 C 0.460649 20 O -0.425705 21 O -0.426233 APT charges: 1 1 C -0.080145 2 C -0.201777 3 C -0.200646 4 C -0.081287 5 C 0.006996 6 C 0.007246 7 H 0.176419 8 H 0.129817 9 H 0.176569 10 H 0.129776 11 C -0.258181 12 H 0.137767 13 C -0.258400 14 H 0.142533 15 H 0.137787 16 H 0.142524 17 H 0.142187 18 H 0.142105 19 C 0.208721 20 O -0.425705 21 O -0.426233 22 H 0.128166 23 H 0.123761 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.049631 2 C -0.059590 3 C -0.058541 4 C 0.048530 5 C 0.183565 6 C 0.183665 11 C 0.022119 13 C 0.021910 19 C 0.460649 20 O -0.425705 21 O -0.426233 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0627 Y= -0.0025 Z= 0.2342 Tot= 0.2425 N-N= 3.833555937137D+02 E-N=-6.904473441089D+02 KE=-3.754849220280D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.169807 -1.024591 2 O -1.083853 -1.115486 3 O -1.061919 -0.869005 4 O -0.971799 -0.974505 5 O -0.947521 -0.963968 6 O -0.943675 -0.982608 7 O -0.870838 -0.804217 8 O -0.805705 -0.745510 9 O -0.783469 -0.807110 10 O -0.764739 -0.793725 11 O -0.657713 -0.622334 12 O -0.646339 -0.619549 13 O -0.624497 -0.617101 14 O -0.599684 -0.643785 15 O -0.571930 -0.472072 16 O -0.570918 -0.540369 17 O -0.558021 -0.580363 18 O -0.524259 -0.499551 19 O -0.503281 -0.527305 20 O -0.500833 -0.465538 21 O -0.492395 -0.516325 22 O -0.489840 -0.350731 23 O -0.474222 -0.404586 24 O -0.463216 -0.467962 25 O -0.433087 -0.424556 26 O -0.424060 -0.433395 27 O -0.422770 -0.444414 28 O -0.392693 -0.386057 29 O -0.308144 -0.376082 30 O -0.301881 -0.301448 31 V 0.011464 -0.283025 32 V 0.014581 -0.299557 33 V 0.059007 -0.187677 34 V 0.079039 -0.152304 35 V 0.086265 -0.259060 36 V 0.109663 -0.133719 37 V 0.150536 -0.219130 38 V 0.153204 -0.229085 39 V 0.158987 -0.147909 40 V 0.166050 -0.165383 41 V 0.177861 -0.273429 42 V 0.179327 -0.221970 43 V 0.184554 -0.186198 44 V 0.185256 -0.246038 45 V 0.193948 -0.229171 46 V 0.202586 -0.266114 47 V 0.207590 -0.260503 48 V 0.208760 -0.243008 49 V 0.213855 -0.269529 50 V 0.217976 -0.266534 51 V 0.223406 -0.252201 52 V 0.230717 -0.264095 53 V 0.234482 -0.249980 54 V 0.237090 -0.260046 55 V 0.239239 -0.215567 56 V 0.239865 -0.249610 Total kinetic energy from orbitals=-3.754849220280D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 81.803 -0.075 83.826 9.955 0.041 46.283 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 0.000530491 -0.000230378 -0.000340130 2 6 -0.000005696 0.000048235 -0.000007826 3 6 -0.000006520 -0.000049074 -0.000008014 4 6 0.000565679 0.000248240 -0.000359855 5 6 -0.000563012 -0.000218034 0.000347780 6 6 -0.000530601 0.000200699 0.000328358 7 1 0.000000558 -0.000000099 -0.000000068 8 1 0.000002971 -0.000016838 -0.000002850 9 1 0.000001262 0.000000358 -0.000000514 10 1 0.000001975 0.000017095 -0.000001921 11 6 -0.000010064 -0.000014292 0.000013830 12 1 0.000001831 0.000001792 -0.000004315 13 6 -0.000008842 0.000013739 0.000013976 14 1 0.000005235 0.000000346 0.000002310 15 1 0.000001841 -0.000001788 -0.000004183 16 1 0.000005296 -0.000000303 0.000002175 17 1 0.000007124 -0.000013112 0.000008430 18 1 0.000007543 0.000013189 0.000008657 19 6 0.000000995 0.000000120 0.000007481 20 8 -0.000007051 -0.000000657 -0.000002443 21 8 -0.000006796 0.000000825 -0.000001577 22 1 0.000005974 -0.000000089 -0.000001407 23 1 -0.000000193 0.000000025 0.000002105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000565679 RMS 0.000165232 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000629434 RMS 0.000068244 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 --- -0.10148 0.00090 0.00137 0.00156 0.00271 Eigenvalues --- 0.00640 0.01075 0.01214 0.01238 0.01547 Eigenvalues --- 0.01721 0.01738 0.01783 0.02237 0.02243 Eigenvalues --- 0.02448 0.02457 0.02702 0.02983 0.03119 Eigenvalues --- 0.03184 0.03708 0.03860 0.03948 0.04554 Eigenvalues --- 0.04590 0.04627 0.04840 0.05329 0.05371 Eigenvalues --- 0.06065 0.06232 0.06421 0.07568 0.09322 Eigenvalues --- 0.10198 0.10242 0.10606 0.12991 0.15243 Eigenvalues --- 0.18453 0.20152 0.22596 0.22808 0.23487 Eigenvalues --- 0.24130 0.24921 0.26025 0.26080 0.26378 Eigenvalues --- 0.26564 0.26633 0.27612 0.28279 0.29308 Eigenvalues --- 0.30178 0.32424 0.32620 0.34044 0.40574 Eigenvalues --- 0.48038 0.48596 0.57953 Eigenvectors required to have negative eigenvalues: R2 R9 R12 R5 R1 1 0.57872 0.57662 -0.16609 0.16235 -0.14723 R7 D60 D58 D67 D64 1 -0.14669 0.14305 -0.14292 -0.11808 0.11756 RFO step: Lambda0=5.988197801D-06 Lambda=-3.52909882D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00103541 RMS(Int)= 0.00000225 Iteration 2 RMS(Cart)= 0.00000179 RMS(Int)= 0.00000139 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000139 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62950 -0.00003 0.00000 -0.00155 -0.00155 2.62795 R2 4.04557 -0.00060 0.00000 0.00727 0.00727 4.05285 R3 2.05896 0.00002 0.00000 0.00004 0.00004 2.05900 R4 2.84883 0.00000 0.00000 -0.00021 -0.00021 2.84862 R5 2.65617 -0.00002 0.00000 0.00140 0.00140 2.65757 R6 2.05102 -0.00002 0.00000 -0.00001 -0.00001 2.05101 R7 2.62899 -0.00003 0.00000 -0.00100 -0.00100 2.62800 R8 2.05113 -0.00002 0.00000 -0.00013 -0.00013 2.05101 R9 4.05532 -0.00063 0.00000 -0.00326 -0.00326 4.05206 R10 2.05876 0.00002 0.00000 0.00025 0.00025 2.05901 R11 2.84848 0.00000 0.00000 0.00017 0.00017 2.84865 R12 2.64856 0.00007 0.00000 -0.00132 -0.00132 2.64724 R13 2.02839 0.00000 0.00000 0.00010 0.00010 2.02850 R14 2.66860 0.00003 0.00000 0.00045 0.00045 2.66905 R15 2.02874 0.00000 0.00000 -0.00028 -0.00028 2.02847 R16 2.66938 0.00003 0.00000 -0.00041 -0.00041 2.66898 R17 2.09783 0.00000 0.00000 0.00000 0.00000 2.09784 R18 2.91202 0.00001 0.00000 -0.00002 -0.00002 2.91200 R19 2.09496 -0.00003 0.00000 -0.00003 -0.00003 2.09494 R20 2.09782 0.00000 0.00000 0.00002 0.00002 2.09784 R21 2.09489 -0.00002 0.00000 0.00005 0.00005 2.09494 R22 4.29215 -0.00005 0.00000 -0.00024 -0.00024 4.29191 R23 4.29088 -0.00005 0.00000 0.00106 0.00106 4.29195 R24 2.74464 0.00002 0.00000 -0.00006 -0.00006 2.74457 R25 2.74436 0.00002 0.00000 0.00024 0.00024 2.74459 R26 2.07526 0.00001 0.00000 0.00002 0.00002 2.07528 R27 2.07411 -0.00004 0.00000 -0.00001 -0.00001 2.07410 A1 1.67042 -0.00004 0.00000 -0.00148 -0.00148 1.66895 A2 2.10591 -0.00001 0.00000 0.00047 0.00047 2.10637 A3 2.09660 0.00002 0.00000 0.00108 0.00108 2.09768 A4 1.71103 0.00002 0.00000 -0.00012 -0.00012 1.71091 A5 1.69911 0.00003 0.00000 -0.00209 -0.00208 1.69703 A6 2.00372 -0.00001 0.00000 -0.00002 -0.00002 2.00370 A7 2.05827 -0.00001 0.00000 0.00024 0.00024 2.05850 A8 2.11408 0.00001 0.00000 0.00046 0.00046 2.11454 A9 2.09778 0.00000 0.00000 -0.00080 -0.00080 2.09698 A10 2.05860 -0.00001 0.00000 -0.00012 -0.00012 2.05848 A11 2.09758 0.00000 0.00000 -0.00058 -0.00058 2.09699 A12 2.11401 0.00001 0.00000 0.00054 0.00054 2.11454 A13 1.66860 -0.00004 0.00000 0.00049 0.00049 1.66909 A14 2.10621 -0.00001 0.00000 0.00013 0.00013 2.10635 A15 2.09745 0.00002 0.00000 0.00017 0.00016 2.09761 A16 1.71155 0.00001 0.00000 -0.00067 -0.00067 1.71089 A17 1.69684 0.00004 0.00000 0.00036 0.00036 1.69720 A18 2.00405 -0.00001 0.00000 -0.00038 -0.00038 2.00367 A19 1.88019 0.00003 0.00000 0.00076 0.00076 1.88095 A20 1.53388 -0.00003 0.00000 -0.00085 -0.00085 1.53303 A21 1.79154 0.00004 0.00000 -0.00028 -0.00028 1.79127 A22 2.30059 0.00001 0.00000 0.00052 0.00052 2.30111 A23 1.90600 -0.00002 0.00000 -0.00004 -0.00004 1.90596 A24 1.94125 0.00000 0.00000 -0.00033 -0.00033 1.94092 A25 1.88145 0.00003 0.00000 -0.00061 -0.00061 1.88084 A26 1.53706 -0.00003 0.00000 -0.00427 -0.00427 1.53279 A27 1.79184 0.00004 0.00000 -0.00061 -0.00061 1.79124 A28 2.29913 0.00001 0.00000 0.00211 0.00210 2.30123 A29 1.90545 -0.00002 0.00000 0.00056 0.00056 1.90601 A30 1.94047 0.00000 0.00000 0.00053 0.00052 1.94098 A31 1.88407 0.00001 0.00000 -0.00033 -0.00033 1.88375 A32 1.96877 -0.00002 0.00000 0.00008 0.00008 1.96886 A33 1.91800 -0.00001 0.00000 0.00020 0.00020 1.91820 A34 1.91230 0.00001 0.00000 -0.00002 -0.00002 1.91228 A35 1.84593 -0.00001 0.00000 0.00002 0.00002 1.84595 A36 1.93013 0.00001 0.00000 0.00003 0.00003 1.93016 A37 1.96875 -0.00002 0.00000 0.00011 0.00011 1.96886 A38 1.88391 0.00001 0.00000 -0.00015 -0.00015 1.88376 A39 1.91811 -0.00001 0.00000 0.00008 0.00008 1.91819 A40 1.91230 0.00002 0.00000 -0.00001 -0.00001 1.91228 A41 1.93016 0.00001 0.00000 0.00000 0.00000 1.93015 A42 1.84598 -0.00001 0.00000 -0.00004 -0.00004 1.84595 A43 2.14622 -0.00002 0.00000 0.00036 0.00036 2.14658 A44 2.14610 -0.00002 0.00000 0.00051 0.00051 2.14661 A45 1.86188 -0.00002 0.00000 -0.00009 -0.00009 1.86179 A46 1.88844 0.00001 0.00000 0.00011 0.00011 1.88855 A47 1.89782 0.00001 0.00000 0.00007 0.00007 1.89788 A48 1.88854 0.00001 0.00000 0.00001 0.00001 1.88854 A49 1.89799 0.00001 0.00000 -0.00012 -0.00012 1.89787 A50 2.02282 -0.00001 0.00000 0.00001 0.00001 2.02283 A51 1.87467 0.00003 0.00000 -0.00015 -0.00015 1.87452 A52 1.87472 0.00003 0.00000 -0.00020 -0.00020 1.87452 A53 1.07256 0.00002 0.00000 -0.00011 -0.00011 1.07246 A54 1.81279 -0.00007 0.00000 -0.00066 -0.00066 1.81213 A55 1.81315 -0.00007 0.00000 -0.00104 -0.00104 1.81212 D1 1.16058 -0.00001 0.00000 -0.00066 -0.00067 1.15991 D2 -1.80834 0.00000 0.00000 0.00008 0.00008 -1.80825 D3 2.95580 -0.00001 0.00000 -0.00162 -0.00162 2.95418 D4 -0.01311 0.00000 0.00000 -0.00088 -0.00088 -0.01399 D5 -0.61841 -0.00002 0.00000 0.00246 0.00246 -0.61596 D6 2.69586 -0.00001 0.00000 0.00320 0.00320 2.69906 D7 -1.01693 -0.00002 0.00000 0.00006 0.00005 -1.01688 D8 1.31349 -0.00002 0.00000 0.00042 0.00042 1.31391 D9 -3.02747 -0.00003 0.00000 -0.00005 -0.00005 -3.02751 D10 3.13489 0.00000 0.00000 -0.00006 -0.00006 3.13482 D11 -0.81787 0.00000 0.00000 0.00030 0.00030 -0.81757 D12 1.12435 -0.00001 0.00000 -0.00016 -0.00016 1.12419 D13 1.10246 0.00000 0.00000 0.00045 0.00045 1.10290 D14 -2.85030 0.00000 0.00000 0.00081 0.00081 -2.84949 D15 -0.90808 -0.00001 0.00000 0.00035 0.00035 -0.90773 D16 0.58977 0.00002 0.00000 -0.00305 -0.00306 0.58671 D17 -1.52549 0.00001 0.00000 -0.00301 -0.00301 -1.52850 D18 2.75241 0.00001 0.00000 -0.00292 -0.00292 2.74948 D19 -1.17303 0.00004 0.00000 -0.00029 -0.00029 -1.17332 D20 2.99490 0.00003 0.00000 -0.00024 -0.00024 2.99466 D21 0.98961 0.00004 0.00000 -0.00015 -0.00015 0.98946 D22 -2.96039 0.00001 0.00000 0.00089 0.00089 -2.95950 D23 1.20753 -0.00001 0.00000 0.00094 0.00094 1.20847 D24 -0.79776 0.00000 0.00000 0.00103 0.00103 -0.79673 D25 0.00075 0.00000 0.00000 -0.00081 -0.00081 -0.00006 D26 -2.97022 0.00001 0.00000 0.00021 0.00021 -2.97001 D27 2.97134 -0.00001 0.00000 -0.00142 -0.00142 2.96992 D28 0.00037 0.00000 0.00000 -0.00040 -0.00040 -0.00003 D29 -1.15897 0.00000 0.00000 -0.00106 -0.00106 -1.16004 D30 -2.95374 0.00001 0.00000 -0.00061 -0.00061 -2.95436 D31 0.61641 0.00002 0.00000 -0.00030 -0.00030 0.61611 D32 1.81031 -0.00001 0.00000 -0.00221 -0.00221 1.80811 D33 0.01554 0.00000 0.00000 -0.00176 -0.00176 0.01378 D34 -2.69748 0.00001 0.00000 -0.00145 -0.00145 -2.69893 D35 1.01657 0.00002 0.00000 0.00031 0.00031 1.01689 D36 -1.31381 0.00002 0.00000 -0.00009 -0.00009 -1.31391 D37 3.02708 0.00002 0.00000 0.00045 0.00045 3.02753 D38 -3.13524 0.00000 0.00000 0.00043 0.00043 -3.13481 D39 0.81756 0.00000 0.00000 0.00002 0.00002 0.81758 D40 -1.12473 0.00001 0.00000 0.00056 0.00056 -1.12417 D41 -1.10286 0.00000 0.00000 -0.00003 -0.00003 -1.10289 D42 2.84993 0.00000 0.00000 -0.00044 -0.00044 2.84950 D43 0.90765 0.00001 0.00000 0.00010 0.00010 0.90775 D44 1.52890 -0.00001 0.00000 -0.00067 -0.00067 1.52823 D45 -0.58649 -0.00002 0.00000 -0.00048 -0.00048 -0.58697 D46 -2.74903 -0.00002 0.00000 -0.00072 -0.00072 -2.74975 D47 -2.99484 -0.00003 0.00000 0.00017 0.00017 -2.99467 D48 1.17296 -0.00004 0.00000 0.00036 0.00036 1.17332 D49 -0.98958 -0.00004 0.00000 0.00012 0.00012 -0.98946 D50 -1.20794 0.00001 0.00000 -0.00049 -0.00049 -1.20842 D51 2.95986 -0.00001 0.00000 -0.00030 -0.00030 2.95956 D52 0.79732 0.00000 0.00000 -0.00054 -0.00054 0.79678 D53 0.00014 0.00000 0.00000 -0.00014 -0.00014 0.00000 D54 -1.81187 0.00002 0.00000 0.00550 0.00550 -1.80637 D55 1.93432 0.00004 0.00000 -0.00089 -0.00089 1.93344 D56 1.80709 -0.00002 0.00000 -0.00034 -0.00034 1.80675 D57 -0.00492 0.00000 0.00000 0.00530 0.00531 0.00039 D58 -2.54191 0.00003 0.00000 -0.00108 -0.00108 -2.54299 D59 -1.93332 -0.00005 0.00000 -0.00018 -0.00018 -1.93350 D60 2.53785 -0.00003 0.00000 0.00546 0.00547 2.54332 D61 0.00086 0.00000 0.00000 -0.00092 -0.00092 -0.00007 D62 -1.95551 -0.00005 0.00000 -0.00071 -0.00071 -1.95622 D63 0.03622 0.00000 0.00000 0.00000 0.00000 0.03622 D64 2.71028 -0.00002 0.00000 0.00042 0.00042 2.71070 D65 1.95550 0.00004 0.00000 0.00071 0.00071 1.95621 D66 -0.03758 0.00001 0.00000 0.00147 0.00147 -0.03611 D67 -2.70687 0.00002 0.00000 -0.00411 -0.00410 -2.71097 D68 -0.00188 0.00000 0.00000 0.00203 0.00203 0.00015 D69 2.09716 0.00001 0.00000 0.00191 0.00191 2.09907 D70 -2.15786 0.00002 0.00000 0.00185 0.00185 -2.15601 D71 -2.10116 -0.00001 0.00000 0.00240 0.00240 -2.09875 D72 -0.00211 0.00000 0.00000 0.00228 0.00228 0.00017 D73 2.02605 0.00001 0.00000 0.00222 0.00222 2.02827 D74 2.15395 -0.00002 0.00000 0.00237 0.00237 2.15632 D75 -2.03019 -0.00001 0.00000 0.00225 0.00225 -2.02794 D76 -0.00203 0.00000 0.00000 0.00219 0.00219 0.00016 D77 1.72241 -0.00002 0.00000 -0.00076 -0.00077 1.72165 D78 -2.53138 -0.00001 0.00000 -0.00104 -0.00104 -2.53241 D79 -0.46246 0.00001 0.00000 -0.00103 -0.00103 -0.46349 D80 -1.71904 0.00002 0.00000 -0.00286 -0.00286 -1.72190 D81 0.46590 -0.00001 0.00000 -0.00266 -0.00266 0.46323 D82 2.53486 0.00001 0.00000 -0.00270 -0.00270 2.53215 D83 0.50851 -0.00001 0.00000 -0.00012 -0.00012 0.50839 D84 -1.20995 0.00003 0.00000 0.00075 0.00075 -1.20920 D85 -0.51002 0.00001 0.00000 0.00174 0.00174 -0.50828 D86 1.20783 -0.00004 0.00000 0.00150 0.00150 1.20933 D87 -0.05813 0.00001 0.00000 0.00090 0.00090 -0.05724 D88 -2.08655 0.00001 0.00000 0.00088 0.00088 -2.08567 D89 1.98604 0.00001 0.00000 0.00074 0.00074 1.98678 D90 0.05865 -0.00001 0.00000 -0.00145 -0.00145 0.05720 D91 2.08700 -0.00001 0.00000 -0.00136 -0.00136 2.08564 D92 -1.98541 -0.00001 0.00000 -0.00142 -0.00142 -1.98683 D93 -0.45617 0.00001 0.00000 -0.00019 -0.00019 -0.45637 D94 -1.56466 0.00001 0.00000 0.00018 0.00018 -1.56449 D95 1.56483 -0.00001 0.00000 -0.00033 -0.00033 1.56450 D96 0.45634 -0.00001 0.00000 0.00004 0.00004 0.45638 D97 -2.58714 0.00000 0.00000 -0.00040 -0.00040 -2.58754 D98 2.58756 0.00000 0.00000 -0.00003 -0.00003 2.58753 Item Value Threshold Converged? Maximum Force 0.000629 0.000450 NO RMS Force 0.000068 0.000300 YES Maximum Displacement 0.004591 0.001800 NO RMS Displacement 0.001036 0.001200 YES Predicted change in Energy= 1.229728D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.093176 1.355519 0.103865 2 6 0 -2.022797 0.706402 -0.701346 3 6 0 -2.023946 -0.699920 -0.704468 4 6 0 -1.095314 -1.354104 0.097819 5 6 0 0.627701 -0.698934 -0.997546 6 6 0 0.629009 0.701922 -0.994550 7 1 0 0.369490 1.419955 -1.749071 8 1 0 -0.936847 -2.427892 0.002649 9 1 0 0.367107 -1.413165 -1.755322 10 1 0 -0.932829 2.429423 0.013359 11 6 0 -0.704180 -0.773048 1.432647 12 1 0 -1.423410 -1.145870 2.191656 13 6 0 -0.702852 0.767913 1.436042 14 1 0 0.286781 -1.164443 1.738888 15 1 0 -1.421314 1.138625 2.196812 16 1 0 0.288834 1.156244 1.743843 17 1 0 -2.616851 1.253599 -1.426371 18 1 0 -2.618906 -1.242934 -1.431883 19 6 0 2.361186 -0.002989 0.359635 20 8 0 1.696251 -1.166210 -0.200849 21 8 0 1.698330 1.163837 -0.195826 22 1 0 3.403202 -0.003168 0.012902 23 1 0 2.218024 -0.005198 1.447823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390652 0.000000 3 C 2.396782 1.406326 0.000000 4 C 2.709630 2.396784 1.390676 0.000000 5 C 2.897464 3.014605 2.667795 2.144260 0.000000 6 C 2.144674 2.667971 3.014545 2.897206 1.400859 7 H 2.361549 2.707384 3.363570 3.640337 2.262997 8 H 3.787992 3.390973 2.160483 1.089583 2.537223 9 H 3.640688 3.363789 2.707425 2.361418 1.073433 10 H 1.089574 2.160471 3.390958 3.787956 3.639203 11 C 2.539247 2.912293 2.512845 1.507440 2.772226 12 H 3.274885 3.487067 2.991162 2.129592 3.818091 13 C 1.507425 2.512860 2.912320 2.539256 3.137573 14 H 3.305721 3.845641 3.394882 2.153894 2.796604 15 H 2.129588 2.991307 3.487239 3.275018 4.216516 16 H 2.153878 3.394841 3.845585 3.305617 3.327421 17 H 2.161850 1.085350 2.165390 3.382062 3.810957 18 H 3.382060 2.165396 1.085345 2.161870 3.320398 19 C 3.720696 4.565986 4.565896 3.720409 2.308950 20 O 3.772647 4.193863 3.782978 2.813776 1.412399 21 O 2.814082 3.783065 4.193762 3.772359 2.293232 22 H 4.698055 5.518615 5.518516 4.697753 3.034551 23 H 3.823849 4.807272 4.807214 3.823645 2.998371 6 7 8 9 10 6 C 0.000000 7 H 1.073418 0.000000 8 H 3.638963 4.425039 0.000000 9 H 2.262954 2.833128 2.412557 0.000000 10 H 2.537613 2.412721 4.857329 4.425330 0.000000 11 C 3.137548 4.010656 2.199441 3.423529 3.510339 12 H 4.216476 5.032622 2.583037 4.342354 4.215254 13 C 2.772361 3.423452 3.510348 4.010825 2.199439 14 H 3.327479 4.341868 2.471456 3.503971 4.169025 15 H 3.818288 4.342364 4.215342 5.032837 2.583069 16 H 2.796591 3.503783 4.168943 4.341905 2.471441 17 H 3.320607 3.008329 4.291607 4.015451 2.508249 18 H 3.810863 4.015233 2.508252 3.008299 4.291595 19 C 2.308928 3.230830 4.109089 3.230787 4.109388 20 O 2.293225 3.293256 2.926851 2.060096 4.459431 21 O 1.412363 2.060092 4.459155 3.293192 2.927194 22 H 3.034510 3.785926 4.971461 3.785839 4.971787 23 H 2.998361 3.958317 4.232161 3.958333 4.232368 11 12 13 14 15 11 C 0.000000 12 H 1.110128 0.000000 13 C 1.540965 2.180074 0.000000 14 H 1.108592 1.769208 2.192051 0.000000 15 H 2.180074 2.284501 1.110129 2.903688 0.000000 16 H 2.192050 2.903798 1.108595 2.320693 1.769209 17 H 3.992442 4.502429 3.477455 4.929185 3.817064 18 H 3.477428 3.816893 3.992464 4.301507 4.502608 19 C 3.337785 4.357252 3.337854 2.748539 4.357271 20 O 2.930008 3.931511 3.489403 2.397746 4.558536 21 O 3.489340 4.558517 2.930089 3.340131 3.931607 22 H 4.413499 5.417465 4.413567 3.746955 5.417482 23 H 3.021439 3.887732 3.021482 2.271182 3.887685 16 17 18 19 20 16 H 0.000000 17 H 4.301481 0.000000 18 H 4.929122 2.496540 0.000000 19 C 2.748544 5.435962 5.435836 0.000000 20 O 3.340125 5.095118 4.487974 1.452364 0.000000 21 O 2.397718 4.488104 5.094988 1.452377 2.330053 22 H 3.746956 6.316012 6.315869 1.098191 2.076545 23 H 2.271200 5.763816 5.763731 1.097567 2.082862 21 22 23 21 O 0.000000 22 H 2.076550 0.000000 23 H 2.082860 1.861089 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.094352 1.354818 0.100870 2 6 0 -2.023531 0.702946 -0.702623 3 6 0 -2.023358 -0.703380 -0.702455 4 6 0 -1.093942 -1.354812 0.101163 5 6 0 0.628226 -0.700587 -0.996096 6 6 0 0.628217 0.700273 -0.996377 7 1 0 0.367864 1.416295 -1.752521 8 1 0 -0.934486 -2.428671 0.008471 9 1 0 0.368145 -1.416833 -1.752144 10 1 0 -0.935035 2.428658 0.007819 11 6 0 -0.703075 -0.770268 1.434545 12 1 0 -1.421796 -1.141989 2.194577 13 6 0 -0.703197 0.770697 1.434336 14 1 0 0.288317 -1.160014 1.741491 15 1 0 -1.421848 1.142512 2.194389 16 1 0 0.288188 1.160679 1.741017 17 1 0 -2.618251 1.247886 -1.428800 18 1 0 -2.617959 -1.248654 -1.428473 19 6 0 2.361339 0.000160 0.359087 20 8 0 1.697381 -1.164993 -0.198534 21 8 0 1.697270 1.165060 -0.198962 22 1 0 3.403283 0.000150 0.012134 23 1 0 2.218408 0.000363 1.447307 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000334 1.0978129 1.0231921 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3654256735 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: "\\icnas3.cc.ic.ac.uk\wm1415\Transition States\Exercise 2\Exo\exo_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001199 -0.000081 -0.000416 Ang= 0.15 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) = -0.543300716333E-02 A.U. after 14 cycles NFock= 13 Conv=0.68D-08 -V/T= 0.9999 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 0.000009372 0.000000573 -0.000000957 2 6 -0.000003411 -0.000004543 -0.000003556 3 6 -0.000002305 0.000003351 -0.000001845 4 6 0.000003907 -0.000000945 0.000000380 5 6 -0.000001768 -0.000006690 0.000001452 6 6 -0.000005467 0.000006512 0.000003200 7 1 -0.000000252 0.000000298 -0.000000956 8 1 -0.000000155 -0.000000057 0.000000017 9 1 0.000000645 0.000000050 -0.000000650 10 1 -0.000000774 0.000000667 0.000000458 11 6 -0.000000567 -0.000000055 0.000000395 12 1 0.000000029 0.000000035 0.000000156 13 6 -0.000000369 0.000000278 0.000000944 14 1 0.000000033 -0.000000030 -0.000000003 15 1 0.000000113 -0.000000068 0.000000129 16 1 -0.000000132 0.000000159 -0.000000030 17 1 -0.000000378 0.000000042 0.000000298 18 1 -0.000000313 -0.000000067 0.000000228 19 6 0.000000327 0.000000138 0.000000340 20 8 -0.000000085 0.000000181 -0.000000534 21 8 0.000001520 0.000000348 0.000000606 22 1 0.000000033 -0.000000005 0.000000019 23 1 -0.000000004 -0.000000171 -0.000000092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009372 RMS 0.000002125 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005543 RMS 0.000000781 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 --- -0.10122 0.00088 0.00137 0.00156 0.00272 Eigenvalues --- 0.00639 0.01075 0.01214 0.01239 0.01547 Eigenvalues --- 0.01721 0.01739 0.01783 0.02237 0.02243 Eigenvalues --- 0.02448 0.02456 0.02702 0.02983 0.03119 Eigenvalues --- 0.03183 0.03708 0.03860 0.03948 0.04553 Eigenvalues --- 0.04590 0.04627 0.04840 0.05329 0.05367 Eigenvalues --- 0.06065 0.06232 0.06421 0.07568 0.09322 Eigenvalues --- 0.10198 0.10242 0.10606 0.12991 0.15243 Eigenvalues --- 0.18453 0.20152 0.22596 0.22808 0.23487 Eigenvalues --- 0.24130 0.24921 0.26025 0.26080 0.26378 Eigenvalues --- 0.26564 0.26633 0.27612 0.28279 0.29308 Eigenvalues --- 0.30178 0.32424 0.32620 0.34045 0.40575 Eigenvalues --- 0.48038 0.48596 0.57953 Eigenvectors required to have negative eigenvalues: R2 R9 R12 R5 R1 1 0.57789 0.57788 -0.16593 0.16231 -0.14702 R7 D58 D60 D64 D67 1 -0.14662 -0.14315 0.14276 0.11775 -0.11760 RFO step: Lambda0=4.775262130D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00006233 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62795 0.00001 0.00000 0.00002 0.00002 2.62797 R2 4.05285 0.00000 0.00000 -0.00039 -0.00039 4.05245 R3 2.05900 0.00000 0.00000 0.00001 0.00001 2.05901 R4 2.84862 0.00000 0.00000 0.00002 0.00002 2.84864 R5 2.65757 0.00000 0.00000 0.00000 0.00000 2.65757 R6 2.05101 0.00000 0.00000 -0.00001 -0.00001 2.05101 R7 2.62800 0.00000 0.00000 -0.00003 -0.00003 2.62797 R8 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R9 4.05206 0.00000 0.00000 0.00046 0.00046 4.05253 R10 2.05901 0.00000 0.00000 -0.00001 -0.00001 2.05900 R11 2.84865 0.00000 0.00000 -0.00002 -0.00002 2.84863 R12 2.64724 0.00000 0.00000 0.00000 0.00000 2.64724 R13 2.02850 0.00000 0.00000 -0.00002 -0.00002 2.02848 R14 2.66905 0.00000 0.00000 -0.00004 -0.00004 2.66901 R15 2.02847 0.00000 0.00000 0.00002 0.00002 2.02848 R16 2.66898 0.00000 0.00000 0.00004 0.00004 2.66902 R17 2.09784 0.00000 0.00000 0.00000 0.00000 2.09784 R18 2.91200 0.00000 0.00000 0.00000 0.00000 2.91200 R19 2.09494 0.00000 0.00000 0.00000 0.00000 2.09494 R20 2.09784 0.00000 0.00000 0.00000 0.00000 2.09784 R21 2.09494 0.00000 0.00000 0.00000 0.00000 2.09494 R22 4.29191 0.00000 0.00000 0.00002 0.00002 4.29193 R23 4.29195 0.00000 0.00000 -0.00001 -0.00001 4.29193 R24 2.74457 0.00000 0.00000 0.00001 0.00001 2.74458 R25 2.74459 0.00000 0.00000 -0.00001 -0.00001 2.74458 R26 2.07528 0.00000 0.00000 0.00000 0.00000 2.07528 R27 2.07410 0.00000 0.00000 0.00000 0.00000 2.07410 A1 1.66895 0.00000 0.00000 0.00008 0.00008 1.66902 A2 2.10637 0.00000 0.00000 -0.00002 -0.00002 2.10636 A3 2.09768 0.00000 0.00000 -0.00003 -0.00003 2.09765 A4 1.71091 0.00000 0.00000 -0.00001 -0.00001 1.71090 A5 1.69703 0.00000 0.00000 0.00009 0.00009 1.69712 A6 2.00370 0.00000 0.00000 -0.00001 -0.00001 2.00368 A7 2.05850 0.00000 0.00000 -0.00001 -0.00001 2.05849 A8 2.11454 0.00000 0.00000 0.00000 0.00000 2.11454 A9 2.09698 0.00000 0.00000 0.00001 0.00001 2.09698 A10 2.05848 0.00000 0.00000 0.00002 0.00002 2.05849 A11 2.09699 0.00000 0.00000 -0.00001 -0.00001 2.09698 A12 2.11454 0.00000 0.00000 0.00000 0.00000 2.11454 A13 1.66909 0.00000 0.00000 -0.00008 -0.00008 1.66901 A14 2.10635 0.00000 0.00000 0.00001 0.00001 2.10636 A15 2.09761 0.00000 0.00000 0.00004 0.00004 2.09765 A16 1.71089 0.00000 0.00000 0.00002 0.00002 1.71090 A17 1.69720 0.00000 0.00000 -0.00010 -0.00010 1.69710 A18 2.00367 0.00000 0.00000 0.00002 0.00002 2.00368 A19 1.88095 0.00000 0.00000 -0.00006 -0.00006 1.88089 A20 1.53303 0.00000 0.00000 -0.00015 -0.00015 1.53288 A21 1.79127 0.00000 0.00000 -0.00001 -0.00001 1.79125 A22 2.30111 0.00000 0.00000 0.00007 0.00007 2.30118 A23 1.90596 0.00000 0.00000 0.00002 0.00002 1.90599 A24 1.94092 0.00000 0.00000 0.00004 0.00004 1.94096 A25 1.88084 0.00000 0.00000 0.00006 0.00006 1.88090 A26 1.53279 0.00000 0.00000 0.00012 0.00012 1.53291 A27 1.79124 0.00000 0.00000 0.00002 0.00002 1.79125 A28 2.30123 0.00000 0.00000 -0.00006 -0.00006 2.30117 A29 1.90601 0.00000 0.00000 -0.00002 -0.00002 1.90598 A30 1.94098 0.00000 0.00000 -0.00003 -0.00003 1.94095 A31 1.88375 0.00000 0.00000 0.00001 0.00001 1.88375 A32 1.96886 0.00000 0.00000 0.00000 0.00000 1.96886 A33 1.91820 0.00000 0.00000 -0.00001 -0.00001 1.91820 A34 1.91228 0.00000 0.00000 0.00000 0.00000 1.91228 A35 1.84595 0.00000 0.00000 0.00000 0.00000 1.84595 A36 1.93016 0.00000 0.00000 0.00000 0.00000 1.93016 A37 1.96886 0.00000 0.00000 0.00000 0.00000 1.96886 A38 1.88376 0.00000 0.00000 -0.00001 -0.00001 1.88375 A39 1.91819 0.00000 0.00000 0.00000 0.00000 1.91820 A40 1.91228 0.00000 0.00000 0.00000 0.00000 1.91228 A41 1.93015 0.00000 0.00000 0.00000 0.00000 1.93016 A42 1.84595 0.00000 0.00000 0.00000 0.00000 1.84595 A43 2.14658 0.00000 0.00000 0.00002 0.00002 2.14660 A44 2.14661 0.00000 0.00000 -0.00002 -0.00002 2.14659 A45 1.86179 0.00000 0.00000 0.00000 0.00000 1.86179 A46 1.88855 0.00000 0.00000 0.00000 0.00000 1.88855 A47 1.89788 0.00000 0.00000 -0.00001 -0.00001 1.89787 A48 1.88854 0.00000 0.00000 0.00000 0.00000 1.88855 A49 1.89787 0.00000 0.00000 0.00001 0.00001 1.89787 A50 2.02283 0.00000 0.00000 0.00000 0.00000 2.02283 A51 1.87452 0.00000 0.00000 0.00000 0.00000 1.87452 A52 1.87452 0.00000 0.00000 0.00000 0.00000 1.87452 A53 1.07246 0.00000 0.00000 0.00000 0.00000 1.07246 A54 1.81213 0.00000 0.00000 -0.00001 -0.00001 1.81213 A55 1.81212 0.00000 0.00000 0.00001 0.00001 1.81213 D1 1.15991 0.00000 0.00000 0.00007 0.00007 1.15998 D2 -1.80825 0.00000 0.00000 0.00008 0.00008 -1.80818 D3 2.95418 0.00000 0.00000 0.00011 0.00011 2.95428 D4 -0.01399 0.00000 0.00000 0.00011 0.00011 -0.01388 D5 -0.61596 0.00000 0.00000 -0.00007 -0.00007 -0.61603 D6 2.69906 0.00000 0.00000 -0.00007 -0.00007 2.69900 D7 -1.01688 0.00000 0.00000 -0.00001 -0.00001 -1.01688 D8 1.31391 0.00000 0.00000 -0.00001 -0.00001 1.31391 D9 -3.02751 0.00000 0.00000 -0.00001 -0.00001 -3.02752 D10 3.13482 0.00000 0.00000 0.00000 0.00000 3.13482 D11 -0.81757 0.00000 0.00000 -0.00001 -0.00001 -0.81758 D12 1.12419 0.00000 0.00000 -0.00001 -0.00001 1.12418 D13 1.10290 0.00000 0.00000 -0.00001 -0.00001 1.10290 D14 -2.84949 0.00000 0.00000 -0.00001 -0.00001 -2.84950 D15 -0.90773 0.00000 0.00000 -0.00001 -0.00001 -0.90774 D16 0.58671 0.00000 0.00000 0.00013 0.00013 0.58685 D17 -1.52850 0.00000 0.00000 0.00014 0.00014 -1.52836 D18 2.74948 0.00000 0.00000 0.00014 0.00014 2.74962 D19 -1.17332 0.00000 0.00000 0.00000 0.00000 -1.17332 D20 2.99466 0.00000 0.00000 0.00000 0.00000 2.99466 D21 0.98946 0.00000 0.00000 0.00000 0.00000 0.98946 D22 -2.95950 0.00000 0.00000 -0.00004 -0.00004 -2.95954 D23 1.20847 0.00000 0.00000 -0.00003 -0.00003 1.20844 D24 -0.79673 0.00000 0.00000 -0.00003 -0.00003 -0.79676 D25 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00001 D26 -2.97001 0.00000 0.00000 0.00004 0.00004 -2.96997 D27 2.96992 0.00000 0.00000 0.00006 0.00006 2.96998 D28 -0.00003 0.00000 0.00000 0.00004 0.00004 0.00000 D29 -1.16004 0.00000 0.00000 0.00007 0.00007 -1.15997 D30 -2.95436 0.00000 0.00000 0.00009 0.00009 -2.95427 D31 0.61611 0.00000 0.00000 -0.00010 -0.00010 0.61601 D32 1.80811 0.00000 0.00000 0.00009 0.00009 1.80819 D33 0.01378 0.00000 0.00000 0.00011 0.00011 0.01390 D34 -2.69893 0.00000 0.00000 -0.00008 -0.00008 -2.69901 D35 1.01689 0.00000 0.00000 -0.00001 -0.00001 1.01688 D36 -1.31391 0.00000 0.00000 0.00000 0.00000 -1.31391 D37 3.02753 0.00000 0.00000 -0.00001 -0.00001 3.02752 D38 -3.13481 0.00000 0.00000 -0.00001 -0.00001 -3.13482 D39 0.81758 0.00000 0.00000 0.00000 0.00000 0.81757 D40 -1.12417 0.00000 0.00000 -0.00001 -0.00001 -1.12418 D41 -1.10289 0.00000 0.00000 -0.00001 -0.00001 -1.10290 D42 2.84950 0.00000 0.00000 -0.00001 -0.00001 2.84949 D43 0.90775 0.00000 0.00000 -0.00001 -0.00001 0.90774 D44 1.52823 0.00000 0.00000 0.00016 0.00016 1.52839 D45 -0.58697 0.00000 0.00000 0.00016 0.00016 -0.58682 D46 -2.74975 0.00000 0.00000 0.00016 0.00016 -2.74959 D47 -2.99467 0.00000 0.00000 0.00001 0.00001 -2.99465 D48 1.17332 0.00000 0.00000 0.00000 0.00000 1.17332 D49 -0.98946 0.00000 0.00000 0.00001 0.00001 -0.98945 D50 -1.20842 0.00000 0.00000 -0.00002 -0.00002 -1.20844 D51 2.95956 0.00000 0.00000 -0.00002 -0.00002 2.95954 D52 0.79678 0.00000 0.00000 -0.00002 -0.00002 0.79676 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -1.80637 0.00000 0.00000 -0.00019 -0.00019 -1.80656 D55 1.93344 0.00000 0.00000 0.00004 0.00004 1.93348 D56 1.80675 0.00000 0.00000 -0.00023 -0.00023 1.80652 D57 0.00039 0.00000 0.00000 -0.00043 -0.00043 -0.00004 D58 -2.54299 0.00000 0.00000 -0.00020 -0.00020 -2.54319 D59 -1.93350 0.00000 0.00000 0.00004 0.00004 -1.93347 D60 2.54332 0.00000 0.00000 -0.00016 -0.00016 2.54316 D61 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00001 D62 -1.95622 0.00000 0.00000 0.00001 0.00001 -1.95621 D63 0.03622 0.00000 0.00000 -0.00006 -0.00006 0.03617 D64 2.71070 0.00000 0.00000 0.00017 0.00017 2.71087 D65 1.95621 0.00000 0.00000 0.00000 0.00000 1.95621 D66 -0.03611 0.00000 0.00000 -0.00006 -0.00006 -0.03618 D67 -2.71097 0.00000 0.00000 0.00013 0.00013 -2.71084 D68 0.00015 0.00000 0.00000 -0.00017 -0.00017 -0.00002 D69 2.09907 0.00000 0.00000 -0.00018 -0.00018 2.09889 D70 -2.15601 0.00000 0.00000 -0.00018 -0.00018 -2.15619 D71 -2.09875 0.00000 0.00000 -0.00018 -0.00018 -2.09893 D72 0.00017 0.00000 0.00000 -0.00019 -0.00019 -0.00002 D73 2.02827 0.00000 0.00000 -0.00019 -0.00019 2.02808 D74 2.15632 0.00000 0.00000 -0.00017 -0.00017 2.15615 D75 -2.02794 0.00000 0.00000 -0.00018 -0.00018 -2.02812 D76 0.00016 0.00000 0.00000 -0.00018 -0.00018 -0.00002 D77 1.72165 0.00000 0.00000 0.00015 0.00015 1.72180 D78 -2.53241 0.00000 0.00000 0.00015 0.00015 -2.53226 D79 -0.46349 0.00000 0.00000 0.00015 0.00015 -0.46334 D80 -1.72190 0.00000 0.00000 0.00013 0.00013 -1.72177 D81 0.46323 0.00000 0.00000 0.00014 0.00014 0.46337 D82 2.53215 0.00000 0.00000 0.00014 0.00014 2.53229 D83 0.50839 0.00000 0.00000 -0.00007 -0.00007 0.50832 D84 -1.20920 0.00000 0.00000 -0.00009 -0.00009 -1.20928 D85 -0.50828 0.00000 0.00000 -0.00005 -0.00005 -0.50833 D86 1.20933 0.00000 0.00000 -0.00007 -0.00007 1.20926 D87 -0.05724 0.00000 0.00000 0.00002 0.00002 -0.05722 D88 -2.08567 0.00000 0.00000 0.00001 0.00001 -2.08566 D89 1.98678 0.00000 0.00000 0.00002 0.00002 1.98680 D90 0.05720 0.00000 0.00000 0.00003 0.00003 0.05722 D91 2.08564 0.00000 0.00000 0.00002 0.00002 2.08566 D92 -1.98683 0.00000 0.00000 0.00003 0.00003 -1.98680 D93 -0.45637 0.00000 0.00000 0.00000 0.00000 -0.45637 D94 -1.56449 0.00000 0.00000 0.00000 0.00000 -1.56449 D95 1.56450 0.00000 0.00000 -0.00001 -0.00001 1.56449 D96 0.45638 0.00000 0.00000 -0.00001 -0.00001 0.45637 D97 -2.58754 0.00000 0.00000 0.00001 0.00001 -2.58753 D98 2.58753 0.00000 0.00000 0.00001 0.00001 2.58753 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000271 0.001800 YES RMS Displacement 0.000062 0.001200 YES Predicted change in Energy=-7.092357D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3907 -DE/DX = 0.0 ! ! R2 R(1,6) 2.1447 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0896 -DE/DX = 0.0 ! ! R4 R(1,13) 1.5074 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4063 -DE/DX = 0.0 ! ! R6 R(2,17) 1.0854 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3907 -DE/DX = 0.0 ! ! R8 R(3,18) 1.0853 -DE/DX = 0.0 ! ! R9 R(4,5) 2.1443 -DE/DX = 0.0 ! ! R10 R(4,8) 1.0896 -DE/DX = 0.0 ! ! R11 R(4,11) 1.5074 -DE/DX = 0.0 ! ! R12 R(5,6) 1.4009 -DE/DX = 0.0 ! ! R13 R(5,9) 1.0734 -DE/DX = 0.0 ! ! R14 R(5,20) 1.4124 -DE/DX = 0.0 ! ! R15 R(6,7) 1.0734 -DE/DX = 0.0 ! ! R16 R(6,21) 1.4124 -DE/DX = 0.0 ! ! R17 R(11,12) 1.1101 -DE/DX = 0.0 ! ! R18 R(11,13) 1.541 -DE/DX = 0.0 ! ! R19 R(11,14) 1.1086 -DE/DX = 0.0 ! ! R20 R(13,15) 1.1101 -DE/DX = 0.0 ! ! R21 R(13,16) 1.1086 -DE/DX = 0.0 ! ! R22 R(14,23) 2.2712 -DE/DX = 0.0 ! ! R23 R(16,23) 2.2712 -DE/DX = 0.0 ! ! R24 R(19,20) 1.4524 -DE/DX = 0.0 ! ! R25 R(19,21) 1.4524 -DE/DX = 0.0 ! ! R26 R(19,22) 1.0982 -DE/DX = 0.0 ! ! R27 R(19,23) 1.0976 -DE/DX = 0.0 ! ! A1 A(2,1,6) 95.6236 -DE/DX = 0.0 ! ! A2 A(2,1,10) 120.6864 -DE/DX = 0.0 ! ! A3 A(2,1,13) 120.1883 -DE/DX = 0.0 ! ! A4 A(6,1,10) 98.0279 -DE/DX = 0.0 ! ! A5 A(6,1,13) 97.2325 -DE/DX = 0.0 ! ! A6 A(10,1,13) 114.8033 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.9436 -DE/DX = 0.0 ! ! A8 A(1,2,17) 121.1542 -DE/DX = 0.0 ! ! A9 A(3,2,17) 120.1479 -DE/DX = 0.0 ! ! A10 A(2,3,4) 117.9421 -DE/DX = 0.0 ! ! A11 A(2,3,18) 120.1489 -DE/DX = 0.0 ! ! A12 A(4,3,18) 121.1544 -DE/DX = 0.0 ! ! A13 A(3,4,5) 95.632 -DE/DX = 0.0 ! ! A14 A(3,4,8) 120.6848 -DE/DX = 0.0 ! ! A15 A(3,4,11) 120.1844 -DE/DX = 0.0 ! ! A16 A(5,4,8) 98.0265 -DE/DX = 0.0 ! ! A17 A(5,4,11) 97.2426 -DE/DX = 0.0 ! ! A18 A(8,4,11) 114.8017 -DE/DX = 0.0 ! ! A19 A(4,5,6) 107.7704 -DE/DX = 0.0 ! ! A20 A(4,5,9) 87.8361 -DE/DX = 0.0 ! ! A21 A(4,5,20) 102.632 -DE/DX = 0.0 ! ! A22 A(6,5,9) 131.8441 -DE/DX = 0.0 ! ! A23 A(6,5,20) 109.2035 -DE/DX = 0.0 ! ! A24 A(9,5,20) 111.2068 -DE/DX = 0.0 ! ! A25 A(1,6,5) 107.7641 -DE/DX = 0.0 ! ! A26 A(1,6,7) 87.8226 -DE/DX = 0.0 ! ! A27 A(1,6,21) 102.6303 -DE/DX = 0.0 ! ! A28 A(5,6,7) 131.8507 -DE/DX = 0.0 ! ! A29 A(5,6,21) 109.2061 -DE/DX = 0.0 ! ! A30 A(7,6,21) 111.2101 -DE/DX = 0.0 ! ! A31 A(4,11,12) 107.9307 -DE/DX = 0.0 ! ! A32 A(4,11,13) 112.8072 -DE/DX = 0.0 ! ! A33 A(4,11,14) 109.9049 -DE/DX = 0.0 ! ! A34 A(12,11,13) 109.5657 -DE/DX = 0.0 ! ! A35 A(12,11,14) 105.7651 -DE/DX = 0.0 ! ! A36 A(13,11,14) 110.5899 -DE/DX = 0.0 ! ! A37 A(1,13,11) 112.8075 -DE/DX = 0.0 ! ! A38 A(1,13,15) 107.9314 -DE/DX = 0.0 ! ! A39 A(1,13,16) 109.9044 -DE/DX = 0.0 ! ! A40 A(11,13,15) 109.5657 -DE/DX = 0.0 ! ! A41 A(11,13,16) 110.5896 -DE/DX = 0.0 ! ! A42 A(15,13,16) 105.7649 -DE/DX = 0.0 ! ! A43 A(11,14,23) 122.9899 -DE/DX = 0.0 ! ! A44 A(13,16,23) 122.9918 -DE/DX = 0.0 ! ! A45 A(20,19,21) 106.6728 -DE/DX = 0.0 ! ! A46 A(20,19,22) 108.2061 -DE/DX = 0.0 ! ! A47 A(20,19,23) 108.7406 -DE/DX = 0.0 ! ! A48 A(21,19,22) 108.2056 -DE/DX = 0.0 ! ! A49 A(21,19,23) 108.7397 -DE/DX = 0.0 ! ! A50 A(22,19,23) 115.8997 -DE/DX = 0.0 ! ! A51 A(5,20,19) 107.4023 -DE/DX = 0.0 ! ! A52 A(6,21,19) 107.4022 -DE/DX = 0.0 ! ! A53 A(14,23,16) 61.4473 -DE/DX = 0.0 ! ! A54 A(14,23,19) 103.8275 -DE/DX = 0.0 ! ! A55 A(16,23,19) 103.8268 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 66.458 -DE/DX = 0.0 ! ! D2 D(6,1,2,17) -103.6054 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) 169.2618 -DE/DX = 0.0 ! ! D4 D(10,1,2,17) -0.8016 -DE/DX = 0.0 ! ! D5 D(13,1,2,3) -35.2917 -DE/DX = 0.0 ! ! D6 D(13,1,2,17) 154.6449 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -58.2629 -DE/DX = 0.0 ! ! D8 D(2,1,6,7) 75.2818 -DE/DX = 0.0 ! ! D9 D(2,1,6,21) -173.4638 -DE/DX = 0.0 ! ! D10 D(10,1,6,5) 179.612 -DE/DX = 0.0 ! ! D11 D(10,1,6,7) -46.8433 -DE/DX = 0.0 ! ! D12 D(10,1,6,21) 64.4111 -DE/DX = 0.0 ! ! D13 D(13,1,6,5) 63.1917 -DE/DX = 0.0 ! ! D14 D(13,1,6,7) -163.2636 -DE/DX = 0.0 ! ! D15 D(13,1,6,21) -52.0092 -DE/DX = 0.0 ! ! D16 D(2,1,13,11) 33.6162 -DE/DX = 0.0 ! ! D17 D(2,1,13,15) -87.5765 -DE/DX = 0.0 ! ! D18 D(2,1,13,16) 157.5338 -DE/DX = 0.0 ! ! D19 D(6,1,13,11) -67.226 -DE/DX = 0.0 ! ! D20 D(6,1,13,15) 171.5813 -DE/DX = 0.0 ! ! D21 D(6,1,13,16) 56.6916 -DE/DX = 0.0 ! ! D22 D(10,1,13,11) -169.5669 -DE/DX = 0.0 ! ! D23 D(10,1,13,15) 69.2404 -DE/DX = 0.0 ! ! D24 D(10,1,13,16) -45.6493 -DE/DX = 0.0 ! ! D25 D(1,2,3,4) -0.0034 -DE/DX = 0.0 ! ! D26 D(1,2,3,18) -170.1692 -DE/DX = 0.0 ! ! D27 D(17,2,3,4) 170.164 -DE/DX = 0.0 ! ! D28 D(17,2,3,18) -0.0019 -DE/DX = 0.0 ! ! D29 D(2,3,4,5) -66.4651 -DE/DX = 0.0 ! ! D30 D(2,3,4,8) -169.2723 -DE/DX = 0.0 ! ! D31 D(2,3,4,11) 35.3007 -DE/DX = 0.0 ! ! D32 D(18,3,4,5) 103.5968 -DE/DX = 0.0 ! ! D33 D(18,3,4,8) 0.7897 -DE/DX = 0.0 ! ! D34 D(18,3,4,11) -154.6373 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) 58.2633 -DE/DX = 0.0 ! ! D36 D(3,4,5,9) -75.2813 -DE/DX = 0.0 ! ! D37 D(3,4,5,20) 173.4646 -DE/DX = 0.0 ! ! D38 D(8,4,5,6) -179.6116 -DE/DX = 0.0 ! ! D39 D(8,4,5,9) 46.8437 -DE/DX = 0.0 ! ! D40 D(8,4,5,20) -64.4103 -DE/DX = 0.0 ! ! D41 D(11,4,5,6) -63.191 -DE/DX = 0.0 ! ! D42 D(11,4,5,9) 163.2643 -DE/DX = 0.0 ! ! D43 D(11,4,5,20) 52.0102 -DE/DX = 0.0 ! ! D44 D(3,4,11,12) 87.5609 -DE/DX = 0.0 ! ! D45 D(3,4,11,13) -33.6311 -DE/DX = 0.0 ! ! D46 D(3,4,11,14) -157.5492 -DE/DX = 0.0 ! ! D47 D(5,4,11,12) -171.5817 -DE/DX = 0.0 ! ! D48 D(5,4,11,13) 67.2263 -DE/DX = 0.0 ! ! D49 D(5,4,11,14) -56.6918 -DE/DX = 0.0 ! ! D50 D(8,4,11,12) -69.2376 -DE/DX = 0.0 ! ! D51 D(8,4,11,13) 169.5703 -DE/DX = 0.0 ! ! D52 D(8,4,11,14) 45.6522 -DE/DX = 0.0 ! ! D53 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D54 D(4,5,6,7) -103.4972 -DE/DX = 0.0 ! ! D55 D(4,5,6,21) 110.7777 -DE/DX = 0.0 ! ! D56 D(9,5,6,1) 103.5194 -DE/DX = 0.0 ! ! D57 D(9,5,6,7) 0.0223 -DE/DX = 0.0 ! ! D58 D(9,5,6,21) -145.7028 -DE/DX = 0.0 ! ! D59 D(20,5,6,1) -110.7816 -DE/DX = 0.0 ! ! D60 D(20,5,6,7) 145.7213 -DE/DX = 0.0 ! ! D61 D(20,5,6,21) -0.0038 -DE/DX = 0.0 ! ! D62 D(4,5,20,19) -112.0832 -DE/DX = 0.0 ! ! D63 D(6,5,20,19) 2.0753 -DE/DX = 0.0 ! ! D64 D(9,5,20,19) 155.3116 -DE/DX = 0.0 ! ! D65 D(1,6,21,19) 112.0824 -DE/DX = 0.0 ! ! D66 D(5,6,21,19) -2.0692 -DE/DX = 0.0 ! ! D67 D(7,6,21,19) -155.3272 -DE/DX = 0.0 ! ! D68 D(4,11,13,1) 0.0086 -DE/DX = 0.0 ! ! D69 D(4,11,13,15) 120.268 -DE/DX = 0.0 ! ! D70 D(4,11,13,16) -123.5304 -DE/DX = 0.0 ! ! D71 D(12,11,13,1) -120.2497 -DE/DX = 0.0 ! ! D72 D(12,11,13,15) 0.0097 -DE/DX = 0.0 ! ! D73 D(12,11,13,16) 116.2113 -DE/DX = 0.0 ! ! D74 D(14,11,13,1) 123.5483 -DE/DX = 0.0 ! ! D75 D(14,11,13,15) -116.1924 -DE/DX = 0.0 ! ! D76 D(14,11,13,16) 0.0092 -DE/DX = 0.0 ! ! D77 D(4,11,14,23) 98.6431 -DE/DX = 0.0 ! ! D78 D(12,11,14,23) -145.0966 -DE/DX = 0.0 ! ! D79 D(13,11,14,23) -26.5561 -DE/DX = 0.0 ! ! D80 D(1,13,16,23) -98.6577 -DE/DX = 0.0 ! ! D81 D(11,13,16,23) 26.5413 -DE/DX = 0.0 ! ! D82 D(15,13,16,23) 145.0816 -DE/DX = 0.0 ! ! D83 D(11,14,23,16) 29.1287 -DE/DX = 0.0 ! ! D84 D(11,14,23,19) -69.2819 -DE/DX = 0.0 ! ! D85 D(13,16,23,14) -29.1223 -DE/DX = 0.0 ! ! D86 D(13,16,23,19) 69.2895 -DE/DX = 0.0 ! ! D87 D(21,19,20,5) -3.2795 -DE/DX = 0.0 ! ! D88 D(22,19,20,5) -119.5003 -DE/DX = 0.0 ! ! D89 D(23,19,20,5) 113.834 -DE/DX = 0.0 ! ! D90 D(20,19,21,6) 3.2772 -DE/DX = 0.0 ! ! D91 D(22,19,21,6) 119.4983 -DE/DX = 0.0 ! ! D92 D(23,19,21,6) -113.8369 -DE/DX = 0.0 ! ! D93 D(20,19,23,14) -26.1478 -DE/DX = 0.0 ! ! D94 D(20,19,23,16) -89.6385 -DE/DX = 0.0 ! ! D95 D(21,19,23,14) 89.6392 -DE/DX = 0.0 ! ! D96 D(21,19,23,16) 26.1485 -DE/DX = 0.0 ! ! D97 D(22,19,23,14) -148.255 -DE/DX = 0.0 ! ! D98 D(22,19,23,16) 148.2543 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.093176 1.355519 0.103865 2 6 0 -2.022797 0.706402 -0.701346 3 6 0 -2.023946 -0.699920 -0.704468 4 6 0 -1.095314 -1.354104 0.097819 5 6 0 0.627701 -0.698934 -0.997546 6 6 0 0.629009 0.701922 -0.994550 7 1 0 0.369490 1.419955 -1.749071 8 1 0 -0.936847 -2.427892 0.002649 9 1 0 0.367107 -1.413165 -1.755322 10 1 0 -0.932829 2.429423 0.013359 11 6 0 -0.704180 -0.773048 1.432647 12 1 0 -1.423410 -1.145870 2.191656 13 6 0 -0.702852 0.767913 1.436042 14 1 0 0.286781 -1.164443 1.738888 15 1 0 -1.421314 1.138625 2.196812 16 1 0 0.288834 1.156244 1.743843 17 1 0 -2.616851 1.253599 -1.426371 18 1 0 -2.618906 -1.242934 -1.431883 19 6 0 2.361186 -0.002989 0.359635 20 8 0 1.696251 -1.166210 -0.200849 21 8 0 1.698330 1.163837 -0.195826 22 1 0 3.403202 -0.003168 0.012902 23 1 0 2.218024 -0.005198 1.447823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390652 0.000000 3 C 2.396782 1.406326 0.000000 4 C 2.709630 2.396784 1.390676 0.000000 5 C 2.897464 3.014605 2.667795 2.144260 0.000000 6 C 2.144674 2.667971 3.014545 2.897206 1.400859 7 H 2.361549 2.707384 3.363570 3.640337 2.262997 8 H 3.787992 3.390973 2.160483 1.089583 2.537223 9 H 3.640688 3.363789 2.707425 2.361418 1.073433 10 H 1.089574 2.160471 3.390958 3.787956 3.639203 11 C 2.539247 2.912293 2.512845 1.507440 2.772226 12 H 3.274885 3.487067 2.991162 2.129592 3.818091 13 C 1.507425 2.512860 2.912320 2.539256 3.137573 14 H 3.305721 3.845641 3.394882 2.153894 2.796604 15 H 2.129588 2.991307 3.487239 3.275018 4.216516 16 H 2.153878 3.394841 3.845585 3.305617 3.327421 17 H 2.161850 1.085350 2.165390 3.382062 3.810957 18 H 3.382060 2.165396 1.085345 2.161870 3.320398 19 C 3.720696 4.565986 4.565896 3.720409 2.308950 20 O 3.772647 4.193863 3.782978 2.813776 1.412399 21 O 2.814082 3.783065 4.193762 3.772359 2.293232 22 H 4.698055 5.518615 5.518516 4.697753 3.034551 23 H 3.823849 4.807272 4.807214 3.823645 2.998371 6 7 8 9 10 6 C 0.000000 7 H 1.073418 0.000000 8 H 3.638963 4.425039 0.000000 9 H 2.262954 2.833128 2.412557 0.000000 10 H 2.537613 2.412721 4.857329 4.425330 0.000000 11 C 3.137548 4.010656 2.199441 3.423529 3.510339 12 H 4.216476 5.032622 2.583037 4.342354 4.215254 13 C 2.772361 3.423452 3.510348 4.010825 2.199439 14 H 3.327479 4.341868 2.471456 3.503971 4.169025 15 H 3.818288 4.342364 4.215342 5.032837 2.583069 16 H 2.796591 3.503783 4.168943 4.341905 2.471441 17 H 3.320607 3.008329 4.291607 4.015451 2.508249 18 H 3.810863 4.015233 2.508252 3.008299 4.291595 19 C 2.308928 3.230830 4.109089 3.230787 4.109388 20 O 2.293225 3.293256 2.926851 2.060096 4.459431 21 O 1.412363 2.060092 4.459155 3.293192 2.927194 22 H 3.034510 3.785926 4.971461 3.785839 4.971787 23 H 2.998361 3.958317 4.232161 3.958333 4.232368 11 12 13 14 15 11 C 0.000000 12 H 1.110128 0.000000 13 C 1.540965 2.180074 0.000000 14 H 1.108592 1.769208 2.192051 0.000000 15 H 2.180074 2.284501 1.110129 2.903688 0.000000 16 H 2.192050 2.903798 1.108595 2.320693 1.769209 17 H 3.992442 4.502429 3.477455 4.929185 3.817064 18 H 3.477428 3.816893 3.992464 4.301507 4.502608 19 C 3.337785 4.357252 3.337854 2.748539 4.357271 20 O 2.930008 3.931511 3.489403 2.397746 4.558536 21 O 3.489340 4.558517 2.930089 3.340131 3.931607 22 H 4.413499 5.417465 4.413567 3.746955 5.417482 23 H 3.021439 3.887732 3.021482 2.271182 3.887685 16 17 18 19 20 16 H 0.000000 17 H 4.301481 0.000000 18 H 4.929122 2.496540 0.000000 19 C 2.748544 5.435962 5.435836 0.000000 20 O 3.340125 5.095118 4.487974 1.452364 0.000000 21 O 2.397718 4.488104 5.094988 1.452377 2.330053 22 H 3.746956 6.316012 6.315869 1.098191 2.076545 23 H 2.271200 5.763816 5.763731 1.097567 2.082862 21 22 23 21 O 0.000000 22 H 2.076550 0.000000 23 H 2.082860 1.861089 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.094352 1.354818 0.100870 2 6 0 -2.023531 0.702946 -0.702623 3 6 0 -2.023358 -0.703380 -0.702455 4 6 0 -1.093942 -1.354812 0.101163 5 6 0 0.628226 -0.700587 -0.996096 6 6 0 0.628217 0.700273 -0.996377 7 1 0 0.367864 1.416295 -1.752521 8 1 0 -0.934486 -2.428671 0.008471 9 1 0 0.368145 -1.416833 -1.752144 10 1 0 -0.935035 2.428658 0.007819 11 6 0 -0.703075 -0.770268 1.434545 12 1 0 -1.421796 -1.141989 2.194577 13 6 0 -0.703197 0.770697 1.434336 14 1 0 0.288317 -1.160014 1.741491 15 1 0 -1.421848 1.142512 2.194389 16 1 0 0.288188 1.160679 1.741017 17 1 0 -2.618251 1.247886 -1.428800 18 1 0 -2.617959 -1.248654 -1.428473 19 6 0 2.361339 0.000160 0.359087 20 8 0 1.697381 -1.164993 -0.198534 21 8 0 1.697270 1.165060 -0.198962 22 1 0 3.403283 0.000150 0.012134 23 1 0 2.218408 0.000363 1.447307 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000334 1.0978129 1.0231921 ********************************************************************** 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 -- -1.16990 -1.08389 -1.06195 -0.97186 -0.94750 Alpha occ. eigenvalues -- -0.94382 -0.87094 -0.80574 -0.78358 -0.76468 Alpha occ. eigenvalues -- -0.65774 -0.64637 -0.62452 -0.59963 -0.57201 Alpha occ. eigenvalues -- -0.57093 -0.55800 -0.52432 -0.50339 -0.50086 Alpha occ. eigenvalues -- -0.49232 -0.48980 -0.47426 -0.46325 -0.43306 Alpha occ. eigenvalues -- -0.42410 -0.42274 -0.39272 -0.30820 -0.30190 Alpha virt. eigenvalues -- 0.01160 0.01458 0.05898 0.07900 0.08625 Alpha virt. eigenvalues -- 0.10959 0.15053 0.15320 0.15900 0.16613 Alpha virt. eigenvalues -- 0.17783 0.17930 0.18452 0.18523 0.19413 Alpha virt. eigenvalues -- 0.20263 0.20760 0.20874 0.21392 0.21796 Alpha virt. eigenvalues -- 0.22341 0.23072 0.23448 0.23711 0.23925 Alpha virt. eigenvalues -- 0.23990 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16990 -1.08389 -1.06195 -0.97186 -0.94750 1 1 C 1S 0.07568 0.34943 -0.04562 -0.01424 0.04433 2 1PX 0.01825 -0.03885 -0.01515 -0.02025 -0.12744 3 1PY -0.02592 -0.10883 -0.00248 0.00165 -0.03214 4 1PZ 0.00111 0.00651 0.00276 -0.13298 -0.13713 5 2 C 1S 0.05037 0.35476 -0.01507 0.14086 0.38494 6 1PX 0.02396 0.08928 -0.00892 0.01438 -0.01161 7 1PY -0.00885 -0.06369 -0.01132 -0.03200 -0.09482 8 1PZ 0.01353 0.07422 -0.00401 -0.03795 -0.02296 9 3 C 1S 0.05037 0.35476 0.01496 0.14095 0.38432 10 1PX 0.02396 0.08928 0.00890 0.01441 -0.01184 11 1PY 0.00886 0.06372 -0.01134 0.03192 0.09526 12 1PZ 0.01353 0.07421 0.00400 -0.03793 -0.02315 13 4 C 1S 0.07570 0.34946 0.04554 -0.01404 0.04315 14 1PX 0.01826 -0.03888 0.01518 -0.02023 -0.12736 15 1PY 0.02593 0.10881 -0.00251 -0.00169 0.03212 16 1PZ 0.00110 0.00648 -0.00276 -0.13299 -0.13712 17 5 C 1S 0.29180 0.07912 0.15747 0.36396 -0.22072 18 1PX 0.13046 -0.09777 0.11557 -0.00271 -0.01703 19 1PY 0.07009 0.01761 -0.11101 0.07825 -0.04164 20 1PZ 0.10476 -0.00690 0.08468 -0.04913 0.00418 21 6 C 1S 0.29182 0.07904 -0.15746 0.36393 -0.22052 22 1PX 0.13049 -0.09779 -0.11554 -0.00270 -0.01715 23 1PY -0.07003 -0.01766 -0.11107 -0.07829 0.04179 24 1PZ 0.10481 -0.00693 -0.08465 -0.04910 0.00417 25 7 H 1S 0.07242 0.05047 -0.06544 0.16178 -0.08333 26 8 H 1S 0.02719 0.11187 0.02570 0.00014 -0.00085 27 9 H 1S 0.07242 0.05049 0.06544 0.16181 -0.08351 28 10 H 1S 0.02719 0.11186 -0.02572 0.00005 -0.00029 29 11 C 1S 0.08109 0.32369 0.02497 -0.30787 -0.28396 30 1PX 0.01142 -0.03523 0.00483 -0.00652 -0.03089 31 1PY 0.01308 0.04996 -0.01503 -0.05629 -0.04996 32 1PZ -0.02367 -0.07934 -0.01046 -0.03813 -0.04053 33 12 H 1S 0.02515 0.12582 0.00896 -0.14067 -0.12425 34 13 C 1S 0.08109 0.32368 -0.02505 -0.30796 -0.28338 35 1PX 0.01142 -0.03522 -0.00481 -0.00652 -0.03097 36 1PY -0.01309 -0.05000 -0.01501 0.05622 0.05028 37 1PZ -0.02366 -0.07931 0.01049 -0.03811 -0.04074 38 14 H 1S 0.04719 0.11257 0.02050 -0.14376 -0.13441 39 15 H 1S 0.02515 0.12581 -0.00899 -0.14072 -0.12398 40 16 H 1S 0.04719 0.11256 -0.02052 -0.14380 -0.13415 41 17 H 1S 0.01265 0.10626 -0.00635 0.06572 0.16466 42 18 H 1S 0.01265 0.10626 0.00632 0.06576 0.16438 43 19 C 1S 0.33187 -0.11908 0.00006 -0.34958 0.29621 44 1PX -0.15156 0.02325 0.00000 -0.02437 0.03454 45 1PY -0.00002 -0.00002 -0.25060 0.00000 -0.00008 46 1PZ -0.11792 0.04122 0.00003 -0.04428 0.00186 47 20 O 1S 0.47127 -0.14682 0.62428 -0.04707 0.05212 48 1PX -0.05742 -0.03529 -0.05467 -0.16516 0.14877 49 1PY 0.21078 -0.05206 0.08859 -0.04782 0.05379 50 1PZ -0.03223 -0.00507 -0.03464 -0.15667 0.10295 51 21 O 1S 0.47134 -0.14699 -0.62421 -0.04706 0.05189 52 1PX -0.05741 -0.03527 0.05468 -0.16515 0.14864 53 1PY -0.21081 0.05207 0.08856 0.04774 -0.05369 54 1PZ -0.03217 -0.00507 0.03463 -0.15668 0.10291 55 22 H 1S 0.10120 -0.04737 0.00002 -0.15741 0.14581 56 23 H 1S 0.10829 -0.02762 0.00002 -0.18248 0.12004 6 7 8 9 10 O O O O O Eigenvalues -- -0.94382 -0.87094 -0.80574 -0.78358 -0.76468 1 1 C 1S -0.45389 -0.02353 -0.05764 -0.06517 0.36560 2 1PX 0.03365 0.04072 0.02485 0.17616 0.02623 3 1PY -0.01886 -0.00079 0.00317 0.00868 0.13715 4 1PZ -0.00220 -0.01769 -0.11101 0.23802 -0.01594 5 2 C 1S -0.23726 -0.07764 0.00978 -0.29737 -0.19337 6 1PX -0.07874 0.02542 0.00868 -0.01659 0.17507 7 1PY -0.16957 0.01740 0.00557 -0.19926 0.22353 8 1PZ -0.06392 -0.01098 -0.02740 0.01128 0.15038 9 3 C 1S 0.23815 -0.07766 -0.00971 0.29745 -0.19332 10 1PX 0.07875 0.02542 -0.00874 0.01660 0.17513 11 1PY -0.16931 -0.01738 0.00566 -0.19919 -0.22348 12 1PZ 0.06390 -0.01098 0.02736 -0.01128 0.15043 13 4 C 1S 0.45400 -0.02358 0.05748 0.06509 0.36562 14 1PX -0.03397 0.04074 -0.02490 -0.17617 0.02621 15 1PY -0.01881 0.00081 0.00326 0.00861 -0.13715 16 1PZ 0.00191 -0.01773 0.11103 -0.23801 -0.01590 17 5 C 1S 0.08217 0.26145 -0.33694 -0.09356 -0.04202 18 1PX -0.05063 -0.11499 -0.02723 -0.02452 -0.06286 19 1PY -0.05908 0.21535 0.22902 0.06338 -0.08140 20 1PZ 0.00122 -0.11229 0.03613 -0.00898 0.03025 21 6 C 1S -0.08286 0.26144 0.33699 0.09355 -0.04188 22 1PX 0.05054 -0.11499 0.02720 0.02450 -0.06282 23 1PY -0.05894 -0.21540 0.22898 0.06340 0.08150 24 1PZ -0.00116 -0.11220 -0.03622 0.00894 0.03019 25 7 H 1S -0.07198 0.10569 0.25181 0.05403 0.01559 26 8 H 1S 0.21778 -0.00845 0.01274 0.01912 0.25249 27 9 H 1S 0.07171 0.10569 -0.25179 -0.05403 0.01547 28 10 H 1S -0.21778 -0.00842 -0.01286 -0.01918 0.25249 29 11 C 1S 0.23420 -0.02640 0.17100 -0.31601 -0.15478 30 1PX -0.02803 0.02642 -0.01189 -0.02755 -0.03886 31 1PY -0.13942 -0.00030 -0.09394 0.17133 -0.15154 32 1PZ -0.07893 -0.00224 0.00729 -0.03227 -0.19133 33 12 H 1S 0.11086 -0.02198 0.10085 -0.17609 -0.10277 34 13 C 1S -0.23482 -0.02634 -0.17093 0.31604 -0.15476 35 1PX 0.02800 0.02641 0.01192 0.02753 -0.03890 36 1PY -0.13928 0.00034 -0.09400 0.17132 0.15150 37 1PZ 0.07887 -0.00225 -0.00720 0.03226 -0.19137 38 14 H 1S 0.10583 0.00698 0.09159 -0.19323 -0.08799 39 15 H 1S -0.11113 -0.02194 -0.10080 0.17612 -0.10277 40 16 H 1S -0.10612 0.00701 -0.09155 0.19324 -0.08797 41 17 H 1S -0.10888 -0.03511 0.01381 -0.19242 -0.13856 42 18 H 1S 0.10926 -0.03512 -0.01377 0.19246 -0.13853 43 19 C 1S 0.00047 0.43115 0.00002 0.00000 0.04224 44 1PX 0.00005 0.09796 0.00002 0.00001 0.02503 45 1PY 0.06684 0.00004 -0.27616 -0.10148 -0.00007 46 1PZ 0.00001 0.08085 0.00006 0.00001 0.01773 47 20 O 1S -0.09090 -0.37415 0.10975 0.04682 0.03744 48 1PX -0.05489 0.09072 0.28286 0.11640 0.01527 49 1PY -0.02219 0.16766 0.06260 0.02360 -0.03603 50 1PZ -0.02380 0.07005 0.24508 0.06973 0.03441 51 21 O 1S 0.09100 -0.37410 -0.10981 -0.04679 0.03740 52 1PX 0.05534 0.09075 -0.28287 -0.11639 0.01512 53 1PY -0.02234 -0.16764 0.06246 0.02358 0.03607 54 1PZ 0.02416 0.07013 -0.24512 -0.06974 0.03426 55 22 H 1S 0.00023 0.23011 0.00001 0.00000 0.03096 56 23 H 1S 0.00021 0.23109 0.00001 -0.00001 0.02118 11 12 13 14 15 O O O O O Eigenvalues -- -0.65774 -0.64637 -0.62452 -0.59963 -0.57201 1 1 C 1S -0.02669 -0.01469 0.05586 -0.22116 -0.00941 2 1PX 0.01835 0.11312 -0.03104 -0.13853 -0.00535 3 1PY 0.12926 0.12153 0.29059 -0.17467 0.02452 4 1PZ -0.03993 -0.06278 0.01503 0.00383 -0.08085 5 2 C 1S 0.01427 0.02939 0.03583 0.23071 -0.01925 6 1PX -0.06885 -0.07038 -0.19176 -0.12893 0.05208 7 1PY 0.06255 0.03261 0.19563 0.13116 0.06945 8 1PZ -0.11715 -0.16558 -0.15874 -0.10413 -0.04305 9 3 C 1S 0.01424 0.02934 0.03591 -0.23071 -0.01933 10 1PX -0.06883 -0.07035 -0.19174 0.12888 0.05217 11 1PY -0.06258 -0.03264 -0.19576 0.13120 -0.06940 12 1PZ -0.11713 -0.16555 -0.15871 0.10409 -0.04294 13 4 C 1S -0.02669 -0.01463 0.05580 0.22118 -0.00927 14 1PX 0.01840 0.11320 -0.03104 0.13856 -0.00535 15 1PY -0.12930 -0.12154 -0.29054 -0.17465 -0.02458 16 1PZ -0.03990 -0.06274 0.01512 -0.00377 -0.08080 17 5 C 1S 0.07135 0.01611 -0.04090 0.03964 0.02158 18 1PX -0.05313 -0.09265 0.14225 -0.10803 -0.25459 19 1PY -0.25477 -0.06636 0.09476 -0.02869 0.18048 20 1PZ -0.25135 0.13368 0.03154 -0.05785 -0.20290 21 6 C 1S 0.07135 0.01612 -0.04089 -0.03967 0.02173 22 1PX -0.05316 -0.09264 0.14229 0.10808 -0.25471 23 1PY 0.25468 0.06642 -0.09476 -0.02865 -0.18047 24 1PZ -0.25143 0.13363 0.03161 0.05793 -0.20303 25 7 H 1S 0.26671 0.00222 -0.09421 -0.08638 0.07231 26 8 H 1S 0.07862 0.08653 0.20883 0.24496 0.01438 27 9 H 1S 0.26672 0.00218 -0.09417 0.08631 0.07205 28 10 H 1S 0.07859 0.08649 0.20889 -0.24496 0.01429 29 11 C 1S 0.03707 -0.02637 0.01677 -0.16837 0.00852 30 1PX 0.01445 0.23286 -0.02050 -0.00301 0.01559 31 1PY -0.03131 -0.06316 -0.14511 0.06475 0.02056 32 1PZ 0.12962 0.02849 0.14811 -0.17460 0.08604 33 12 H 1S 0.07538 -0.08127 0.11864 -0.17286 0.03349 34 13 C 1S 0.03706 -0.02632 0.01672 0.16838 0.00859 35 1PX 0.01444 0.23284 -0.02052 0.00302 0.01564 36 1PY 0.03134 0.06323 0.14513 0.06478 -0.02051 37 1PZ 0.12960 0.02850 0.14803 0.17460 0.08615 38 14 H 1S 0.05290 0.16718 0.04685 -0.12669 0.02207 39 15 H 1S 0.07538 -0.08121 0.11860 0.17288 0.03357 40 16 H 1S 0.05289 0.16722 0.04680 0.12667 0.02215 41 17 H 1S 0.10090 0.11987 0.21939 0.25448 0.01389 42 18 H 1S 0.10088 0.11981 0.21946 -0.25446 0.01375 43 19 C 1S 0.09886 0.01922 -0.03061 0.00001 -0.14286 44 1PX 0.32122 -0.22118 -0.05173 0.00006 -0.31591 45 1PY 0.00002 0.00005 -0.00006 -0.15656 0.00007 46 1PZ 0.05329 0.41436 -0.23577 -0.00006 -0.15186 47 20 O 1S 0.14363 -0.00056 -0.12565 -0.02639 0.15322 48 1PX 0.11170 -0.23596 0.02284 0.12728 0.31767 49 1PY -0.27359 -0.06622 0.21347 0.04271 -0.00402 50 1PZ -0.09816 0.21832 -0.10827 0.11785 0.29405 51 21 O 1S 0.14364 -0.00056 -0.12565 0.02632 0.15319 52 1PX 0.11169 -0.23598 0.02282 -0.12727 0.31786 53 1PY 0.27358 0.06629 -0.21352 0.04257 0.00410 54 1PZ -0.09825 0.21828 -0.10823 -0.11798 0.29419 55 22 H 1S 0.23987 -0.20489 -0.00457 0.00005 -0.25919 56 23 H 1S 0.07024 0.30831 -0.16746 -0.00007 -0.15714 16 17 18 19 20 O O O O O Eigenvalues -- -0.57093 -0.55800 -0.52432 -0.50339 -0.50086 1 1 C 1S -0.11593 0.02143 0.01447 -0.08574 0.00392 2 1PX 0.01812 0.20346 0.15324 0.15793 -0.00635 3 1PY -0.06129 -0.01615 0.04534 0.38784 -0.01205 4 1PZ -0.04894 0.02948 0.35747 -0.06312 -0.01673 5 2 C 1S 0.05169 0.00177 -0.00945 -0.01732 -0.01885 6 1PX -0.03372 0.00221 -0.24117 -0.18616 -0.03769 7 1PY 0.02463 -0.11416 -0.27992 0.02410 0.16960 8 1PZ -0.07526 -0.12491 -0.07041 -0.24713 -0.07084 9 3 C 1S -0.05168 0.00181 -0.00947 0.01729 -0.01888 10 1PX 0.03361 0.00216 -0.24122 0.18614 -0.03812 11 1PY 0.02473 0.11411 0.27986 0.02383 -0.16969 12 1PZ 0.07525 -0.12494 -0.07045 0.24697 -0.07146 13 4 C 1S 0.11595 0.02140 0.01446 0.08574 0.00370 14 1PX -0.01807 0.20344 0.15325 -0.15806 -0.00588 15 1PY -0.06131 0.01631 -0.04521 0.38783 0.01110 16 1PZ 0.04910 0.02950 0.35746 0.06292 -0.01691 17 5 C 1S -0.19177 -0.03202 0.03620 0.03528 0.06861 18 1PX 0.17354 -0.05627 -0.03751 0.02202 -0.08317 19 1PY 0.11843 0.01999 0.06590 -0.00293 0.37831 20 1PZ 0.25305 0.04593 -0.06040 -0.03255 0.18574 21 6 C 1S 0.19174 -0.03208 0.03616 -0.03511 0.06869 22 1PX -0.17337 -0.05621 -0.03750 -0.02220 -0.08305 23 1PY 0.11847 -0.02000 -0.06594 -0.00392 -0.37824 24 1PZ -0.25290 0.04596 -0.06035 0.03305 0.18573 25 7 H 1S 0.31455 -0.03736 0.01933 -0.02195 -0.23002 26 8 H 1S 0.09273 0.02005 0.03740 -0.26623 -0.01253 27 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0.03011 0.01628 -0.05822 35 1PX -0.09070 -0.09637 0.06509 0.05162 -0.13997 36 1PY -0.03140 -0.15990 -0.14991 0.00949 -0.02722 37 1PZ 0.03405 -0.41108 0.08440 -0.01298 0.14299 38 14 H 1S 0.10002 -0.05180 0.06770 -0.05457 0.17876 39 15 H 1S -0.04352 0.07209 0.01840 0.03376 -0.15623 40 16 H 1S 0.10006 0.05181 -0.06767 -0.05457 0.17876 41 17 H 1S 0.01494 -0.10620 -0.07528 -0.00474 -0.13723 42 18 H 1S 0.01500 0.10614 0.07526 -0.00472 -0.13724 43 19 C 1S -0.48801 0.00016 0.00001 -0.11376 0.05441 44 1PX -0.20074 0.00008 0.00003 -0.48003 -0.00355 45 1PY -0.00008 -0.00186 0.01686 0.00007 0.00002 46 1PZ -0.33583 0.00010 -0.00003 0.44853 0.08366 47 20 O 1S -0.03143 0.00024 -0.00371 -0.00744 0.00261 48 1PX 0.04987 -0.00675 0.01448 0.06630 0.00180 49 1PY -0.00662 0.00506 0.00133 -0.00129 0.00426 50 1PZ 0.05714 0.00273 0.00995 -0.04642 -0.00232 51 21 O 1S -0.03143 -0.00022 0.00371 -0.00744 0.00261 52 1PX 0.04988 0.00671 -0.01448 0.06628 0.00180 53 1PY 0.00665 0.00505 0.00133 0.00129 -0.00426 54 1PZ 0.05714 -0.00277 -0.00994 -0.04642 -0.00233 55 22 H 1S 0.40687 -0.00015 -0.00004 0.61686 -0.00831 56 23 H 1S 0.60037 -0.00018 0.00002 -0.37964 -0.12487 46 47 48 49 50 V V V V V Eigenvalues -- 0.20263 0.20760 0.20874 0.21392 0.21796 1 1 C 1S 0.17501 -0.02293 -0.06704 -0.33510 -0.16761 2 1PX -0.11656 -0.00414 0.02393 0.12708 -0.11199 3 1PY -0.05909 -0.10406 -0.02199 -0.00538 -0.31626 4 1PZ -0.00176 -0.01720 0.02745 0.12879 -0.00100 5 2 C 1S -0.04253 -0.04751 0.05166 0.41146 -0.17375 6 1PX -0.12527 -0.01529 0.02694 0.12984 0.04914 7 1PY -0.03207 -0.02179 0.00565 -0.04701 -0.09452 8 1PZ -0.14399 0.00544 0.02691 0.08505 0.05066 9 3 C 1S -0.04254 -0.04737 -0.05181 -0.41132 -0.17397 10 1PX -0.12527 -0.01523 -0.02699 -0.12979 0.04901 11 1PY 0.03196 0.02173 0.00570 -0.04714 0.09443 12 1PZ -0.14397 0.00551 -0.02690 -0.08500 0.05057 13 4 C 1S 0.17501 -0.02314 0.06699 0.33511 -0.16746 14 1PX -0.11656 -0.00408 -0.02394 -0.12701 -0.11208 15 1PY 0.05906 0.10413 -0.02169 -0.00568 0.31631 16 1PZ -0.00174 -0.01716 -0.02747 -0.12873 -0.00115 17 5 C 1S -0.03060 -0.29968 0.11851 -0.02610 0.05789 18 1PX 0.01383 0.04566 -0.09075 0.03656 -0.01147 19 1PY 0.02700 0.27606 -0.34043 0.06161 -0.06124 20 1PZ 0.01915 0.18648 -0.31089 0.03636 -0.03985 21 6 C 1S -0.03058 -0.29922 -0.11955 0.02608 0.05789 22 1PX 0.01383 0.04546 0.09099 -0.03656 -0.01149 23 1PY -0.02693 -0.27490 -0.34128 0.06158 0.06121 24 1PZ 0.01909 0.18544 0.31162 -0.03636 -0.03986 25 7 H 1S 0.05935 0.50022 0.49341 -0.08520 -0.10782 26 8 H 1S -0.06437 0.10246 -0.05951 -0.25960 0.41762 27 9 H 1S 0.05945 0.50192 -0.49166 0.08523 -0.10784 28 10 H 1S -0.06436 0.10227 0.05980 0.25939 0.41768 29 11 C 1S -0.06152 -0.02223 -0.00192 -0.08796 -0.12989 30 1PX 0.38356 -0.04426 -0.01784 -0.08848 0.04487 31 1PY 0.03419 0.00031 0.01899 0.01884 0.04124 32 1PZ -0.05095 0.01763 0.00394 0.06447 -0.09302 33 12 H 1S 0.35510 -0.02564 -0.00716 -0.03099 0.17561 34 13 C 1S -0.06150 -0.02223 0.00186 0.08806 -0.12985 35 1PX 0.38355 -0.04433 0.01778 0.08847 0.04506 36 1PY -0.03415 -0.00039 0.01899 0.01887 -0.04126 37 1PZ -0.05104 0.01766 -0.00389 -0.06446 -0.09313 38 14 H 1S -0.30653 0.05257 0.02906 0.14676 0.08196 39 15 H 1S 0.35510 -0.02568 0.00713 0.03090 0.17579 40 16 H 1S -0.30653 0.05268 -0.02897 -0.14684 0.08177 41 17 H 1S -0.11816 0.03732 -0.01888 -0.18673 0.22844 42 18 H 1S -0.11815 0.03725 0.01900 0.18665 0.22848 43 19 C 1S -0.04663 0.07709 0.00012 0.00000 0.00082 44 1PX 0.00432 -0.02592 -0.00005 0.00000 0.01176 45 1PY -0.00002 -0.00010 0.05828 -0.01135 0.00001 46 1PZ -0.09267 -0.00558 -0.00004 -0.00001 0.02576 47 20 O 1S -0.00321 -0.00217 0.02447 -0.00471 0.00109 48 1PX -0.01073 -0.05548 -0.00739 -0.00394 0.01492 49 1PY -0.01182 -0.04700 0.05364 -0.01102 0.01363 50 1PZ 0.01087 -0.06299 0.02674 -0.00334 0.00599 51 21 O 1S -0.00320 -0.00208 -0.02448 0.00471 0.00109 52 1PX -0.01074 -0.05551 0.00719 0.00393 0.01492 53 1PY 0.01181 0.04680 0.05381 -0.01101 -0.01362 54 1PZ 0.01087 -0.06291 -0.02697 0.00335 0.00599 55 22 H 1S 0.00035 -0.02404 -0.00004 0.00000 -0.00366 56 23 H 1S 0.13183 -0.04748 -0.00006 0.00002 -0.03074 51 52 53 54 55 V V V V V Eigenvalues -- 0.22341 0.23072 0.23448 0.23711 0.23925 1 1 C 1S -0.09367 0.18446 0.18518 0.09371 -0.00777 2 1PX 0.07723 -0.02564 0.05276 -0.08327 0.07856 3 1PY -0.05235 0.20396 0.20887 -0.04559 0.32547 4 1PZ 0.00142 -0.03756 0.03989 -0.08568 -0.03285 5 2 C 1S 0.04179 -0.20597 0.31076 -0.03028 0.08632 6 1PX 0.00137 0.08900 -0.15957 -0.15227 0.20061 7 1PY 0.09054 -0.17990 -0.10881 0.02325 -0.25348 8 1PZ 0.01827 0.10961 -0.19182 -0.14809 0.24520 9 3 C 1S -0.04183 -0.20567 -0.31089 0.03030 -0.08673 10 1PX -0.00139 0.08876 0.15968 0.15227 -0.20050 11 1PY 0.09055 0.18008 -0.10861 0.02331 -0.25325 12 1PZ -0.01829 0.10932 0.19193 0.14806 -0.24498 13 4 C 1S 0.09357 0.18469 -0.18499 -0.09366 0.00784 14 1PX -0.07727 -0.02560 -0.05276 0.08331 -0.07886 15 1PY -0.05222 -0.20420 0.20864 -0.04558 0.32539 16 1PZ -0.00141 -0.03746 -0.03993 0.08575 0.03238 17 5 C 1S 0.00294 -0.01428 0.00689 -0.00475 -0.00405 18 1PX -0.00102 0.00288 -0.01419 -0.01213 -0.00098 19 1PY -0.00079 0.01273 -0.02186 -0.00370 -0.01159 20 1PZ 0.00155 0.00164 -0.00438 -0.00306 -0.00902 21 6 C 1S -0.00291 -0.01427 -0.00691 0.00474 0.00407 22 1PX 0.00101 0.00286 0.01419 0.01212 0.00100 23 1PY -0.00076 -0.01270 -0.02186 -0.00370 -0.01157 24 1PZ -0.00157 0.00163 0.00438 0.00306 0.00904 25 7 H 1S -0.00179 0.01983 0.02896 0.00349 0.00983 26 8 H 1S -0.10279 -0.30106 0.29238 0.01162 0.25914 27 9 H 1S 0.00173 0.01987 -0.02895 -0.00348 -0.00984 28 10 H 1S 0.10300 -0.30074 -0.29270 -0.01167 -0.25924 29 11 C 1S -0.07007 -0.17832 0.07959 -0.34696 -0.20245 30 1PX 0.43293 -0.02842 0.05006 -0.12569 0.04770 31 1PY 0.01647 0.11689 -0.09668 0.06361 -0.05417 32 1PZ -0.14260 -0.10107 -0.01070 -0.21322 -0.00588 33 12 H 1S 0.40623 0.17556 -0.04255 0.27861 0.13842 34 13 C 1S 0.07004 -0.17832 -0.07989 0.34677 0.20312 35 1PX -0.43288 -0.02847 -0.05010 0.12566 -0.04756 36 1PY 0.01645 -0.11683 -0.09687 0.06358 -0.05379 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-0.00004 -0.00003 0.00008 56 V Eigenvalues -- 0.23990 1 1 C 1S 0.02712 2 1PX -0.12063 3 1PY 0.00223 4 1PZ -0.17845 5 2 C 1S -0.21741 6 1PX 0.02895 7 1PY -0.17118 8 1PZ 0.06962 9 3 C 1S -0.21733 10 1PX 0.02944 11 1PY 0.17167 12 1PZ 0.07021 13 4 C 1S 0.02700 14 1PX -0.12043 15 1PY -0.00291 16 1PZ -0.17846 17 5 C 1S 0.00727 18 1PX 0.00837 19 1PY -0.00430 20 1PZ 0.00743 21 6 C 1S 0.00727 22 1PX 0.00837 23 1PY 0.00432 24 1PZ 0.00740 25 7 H 1S -0.00404 26 8 H 1S -0.01491 27 9 H 1S -0.00402 28 10 H 1S -0.01449 29 11 C 1S 0.31641 30 1PX 0.06467 31 1PY -0.18795 32 1PZ 0.08948 33 12 H 1S -0.23679 34 13 C 1S 0.31612 35 1PX 0.06478 36 1PY 0.18809 37 1PZ 0.08948 38 14 H 1S -0.30363 39 15 H 1S -0.23661 40 16 H 1S -0.30358 41 17 H 1S 0.26460 42 18 H 1S 0.26534 43 19 C 1S -0.02696 44 1PX -0.01301 45 1PY -0.00001 46 1PZ -0.03741 47 20 O 1S -0.00268 48 1PX -0.00288 49 1PY -0.00667 50 1PZ 0.01518 51 21 O 1S -0.00268 52 1PX -0.00289 53 1PY 0.00667 54 1PZ 0.01518 55 22 H 1S 0.01445 56 23 H 1S 0.07144 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0.97947 21 6 C 1S 1.13192 22 1PX 0.90476 23 1PY 0.97692 24 1PZ 0.97951 25 7 H 1S 0.82325 26 8 H 1S 0.87018 27 9 H 1S 0.82326 28 10 H 1S 0.87018 29 11 C 1S 1.08578 30 1PX 1.14046 31 1PY 0.99972 32 1PZ 1.03230 33 12 H 1S 0.86220 34 13 C 1S 1.08577 35 1PX 1.14044 36 1PY 0.99973 37 1PZ 1.03229 38 14 H 1S 0.85745 39 15 H 1S 0.86220 40 16 H 1S 0.85745 41 17 H 1S 0.85787 42 18 H 1S 0.85786 43 19 C 1S 1.12623 44 1PX 0.96800 45 1PY 0.68993 46 1PZ 1.00715 47 20 O 1S 1.85707 48 1PX 1.48807 49 1PY 1.39666 50 1PZ 1.68406 51 21 O 1S 1.85706 52 1PX 1.48807 53 1PY 1.39670 54 1PZ 1.68398 55 22 H 1S 0.87185 56 23 H 1S 0.87622 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.080838 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.201327 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.201417 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.080749 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.993082 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.993102 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.823249 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.870180 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.823261 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.870177 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.258263 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862204 13 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.258246 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.857454 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.862205 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.857454 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.857869 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857863 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.791314 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.425861 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.425819 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.871849 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.876216 Mulliken charges: 1 1 C -0.080838 2 C -0.201327 3 C -0.201417 4 C -0.080749 5 C 0.006918 6 C 0.006898 7 H 0.176751 8 H 0.129820 9 H 0.176739 10 H 0.129823 11 C -0.258263 12 H 0.137796 13 C -0.258246 14 H 0.142546 15 H 0.137795 16 H 0.142546 17 H 0.142131 18 H 0.142137 19 C 0.208686 20 O -0.425861 21 O -0.425819 22 H 0.128151 23 H 0.123784 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.048985 2 C -0.059197 3 C -0.059280 4 C 0.049070 5 C 0.183657 6 C 0.183648 11 C 0.022079 13 C 0.022095 19 C 0.460621 20 O -0.425861 21 O -0.425819 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0679 Y= 0.0002 Z= 0.2346 Tot= 0.2443 N-N= 3.833654256735D+02 E-N=-6.904646744870D+02 KE=-3.754908699615D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.169897 -1.024695 2 O -1.083892 -1.115494 3 O -1.061952 -0.869015 4 O -0.971861 -0.974436 5 O -0.947496 -0.964104 6 O -0.943819 -0.982712 7 O -0.870943 -0.804202 8 O -0.805742 -0.745588 9 O -0.783582 -0.807155 10 O -0.764682 -0.793703 11 O -0.657742 -0.622429 12 O -0.646371 -0.619385 13 O -0.624523 -0.617281 14 O -0.599626 -0.643697 15 O -0.572008 -0.472068 16 O -0.570925 -0.540384 17 O -0.558002 -0.580340 18 O -0.524324 -0.499592 19 O -0.503387 -0.527381 20 O -0.500864 -0.465162 21 O -0.492315 -0.516471 22 O -0.489802 -0.350449 23 O -0.474262 -0.404818 24 O -0.463245 -0.468011 25 O -0.433057 -0.424587 26 O -0.424104 -0.433300 27 O -0.422743 -0.444425 28 O -0.392719 -0.386257 29 O -0.308197 -0.376309 30 O -0.301897 -0.301096 31 V 0.011601 -0.282776 32 V 0.014580 -0.299753 33 V 0.058980 -0.187662 34 V 0.079002 -0.152301 35 V 0.086246 -0.259062 36 V 0.109595 -0.133740 37 V 0.150529 -0.219136 38 V 0.153201 -0.229132 39 V 0.158996 -0.146477 40 V 0.166129 -0.166937 41 V 0.177834 -0.273431 42 V 0.179295 -0.222141 43 V 0.184520 -0.186226 44 V 0.185229 -0.246042 45 V 0.194130 -0.229543 46 V 0.202625 -0.265679 47 V 0.207601 -0.260454 48 V 0.208744 -0.242835 49 V 0.213923 -0.269469 50 V 0.217960 -0.266528 51 V 0.223407 -0.252214 52 V 0.230723 -0.264172 53 V 0.234484 -0.249920 54 V 0.237109 -0.260397 55 V 0.239251 -0.215198 56 V 0.239902 -0.249482 Total kinetic energy from orbitals=-3.754908699615D+01 1|1| IMPERIAL COLLEGE-CHWS-281|FTS|RPM6|ZDO|C9H12O2|WM1415|12-Dec-2017 |0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid =ultrafine pop=full gfprint||TS Berny Pm6 Level Exo||0,1|C,-1.09317580 65,1.3555189882,0.1038647092|C,-2.0227974713,0.7064022124,-0.701345801 1|C,-2.0239462199,-0.6999199296,-0.7044677485|C,-1.0953135807,-1.35410 35998,0.0978194415|C,0.6277009157,-0.6989338016,-0.9975460014|C,0.6290 094871,0.7019217649,-0.9945495004|H,0.3694900814,1.4199550685,-1.74907 13783|H,-0.9368473245,-2.4278924211,0.0026489165|H,0.3671071862,-1.413 1648706,-1.7553218124|H,-0.9328294934,2.4294229605,0.0133591376|C,-0.7 041795321,-0.7730477892,1.4326469108|H,-1.4234103918,-1.1458695904,2.1 916564092|C,-0.7028519666,0.7679129404,1.436042362|H,0.286780694,-1.16 44430867,1.7388878318|H,-1.421314333,1.1386249012,2.196812017|H,0.2888 339968,1.1562438744,1.7438428126|H,-2.6168512955,1.2535986937,-1.42637 05391|H,-2.6189059801,-1.2429339514,-1.4318831283|C,2.3611855338,-0.00 29893159,0.3596352819|O,1.6962505078,-1.1662096768,-0.2008485869|O,1.6 983295028,1.1638366005,-0.1958263165|H,3.4032019546,-0.0031683227,0.01 29017674|H,2.2180238551,-0.0051977687,1.4478231454||Version=EM64W-G09R evD.01|State=1-A|HF=-0.005433|RMSD=6.797e-009|RMSF=2.125e-006|Dipole=0 .0266886,-0.0001652,0.0923223|PG=C01 [X(C9H12O2)]||@ THERE IS NO SCIENCE WITHOUT FANCY, NOR ART WITHOUT FACTS. -- VLADIMIR NABAKOV Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 12 13:29:39 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=1,24=100,25=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=3,18=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: "\\icnas3.cc.ic.ac.uk\wm1415\Transition States\Exercise 2\Exo\exo_TS_PM6.chk" ---------------------- TS Berny Pm6 Level Exo ---------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.0931758065,1.3555189882,0.1038647092 C,0,-2.0227974713,0.7064022124,-0.7013458011 C,0,-2.0239462199,-0.6999199296,-0.7044677485 C,0,-1.0953135807,-1.3541035998,0.0978194415 C,0,0.6277009157,-0.6989338016,-0.9975460014 C,0,0.6290094871,0.7019217649,-0.9945495004 H,0,0.3694900814,1.4199550685,-1.7490713783 H,0,-0.9368473245,-2.4278924211,0.0026489165 H,0,0.3671071862,-1.4131648706,-1.7553218124 H,0,-0.9328294934,2.4294229605,0.0133591376 C,0,-0.7041795321,-0.7730477892,1.4326469108 H,0,-1.4234103918,-1.1458695904,2.1916564092 C,0,-0.7028519666,0.7679129404,1.436042362 H,0,0.286780694,-1.1644430867,1.7388878318 H,0,-1.421314333,1.1386249012,2.196812017 H,0,0.2888339968,1.1562438744,1.7438428126 H,0,-2.6168512955,1.2535986937,-1.4263705391 H,0,-2.6189059801,-1.2429339514,-1.4318831283 C,0,2.3611855338,-0.0029893159,0.3596352819 O,0,1.6962505078,-1.1662096768,-0.2008485869 O,0,1.6983295028,1.1638366005,-0.1958263165 H,0,3.4032019546,-0.0031683227,0.0129017674 H,0,2.2180238551,-0.0051977687,1.4478231454 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3907 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.1447 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.0896 calculate D2E/DX2 analytically ! ! R4 R(1,13) 1.5074 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4063 calculate D2E/DX2 analytically ! ! R6 R(2,17) 1.0854 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3907 calculate D2E/DX2 analytically ! ! R8 R(3,18) 1.0853 calculate D2E/DX2 analytically ! ! R9 R(4,5) 2.1443 calculate D2E/DX2 analytically ! ! R10 R(4,8) 1.0896 calculate D2E/DX2 analytically ! ! R11 R(4,11) 1.5074 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.4009 calculate D2E/DX2 analytically ! ! R13 R(5,9) 1.0734 calculate D2E/DX2 analytically ! ! R14 R(5,20) 1.4124 calculate D2E/DX2 analytically ! ! R15 R(6,7) 1.0734 calculate D2E/DX2 analytically ! ! R16 R(6,21) 1.4124 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.1101 calculate D2E/DX2 analytically ! ! R18 R(11,13) 1.541 calculate D2E/DX2 analytically ! ! R19 R(11,14) 1.1086 calculate D2E/DX2 analytically ! ! R20 R(13,15) 1.1101 calculate D2E/DX2 analytically ! ! R21 R(13,16) 1.1086 calculate D2E/DX2 analytically ! ! R22 R(14,23) 2.2712 calculate D2E/DX2 analytically ! ! R23 R(16,23) 2.2712 calculate D2E/DX2 analytically ! ! R24 R(19,20) 1.4524 calculate D2E/DX2 analytically ! ! R25 R(19,21) 1.4524 calculate D2E/DX2 analytically ! ! R26 R(19,22) 1.0982 calculate D2E/DX2 analytically ! ! R27 R(19,23) 1.0976 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 95.6236 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 120.6864 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 120.1883 calculate D2E/DX2 analytically ! ! A4 A(6,1,10) 98.0279 calculate D2E/DX2 analytically ! ! A5 A(6,1,13) 97.2325 calculate D2E/DX2 analytically ! ! A6 A(10,1,13) 114.8033 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 117.9436 calculate D2E/DX2 analytically ! ! A8 A(1,2,17) 121.1542 calculate D2E/DX2 analytically ! ! A9 A(3,2,17) 120.1479 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 117.9421 calculate D2E/DX2 analytically ! ! A11 A(2,3,18) 120.1489 calculate D2E/DX2 analytically ! ! A12 A(4,3,18) 121.1544 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 95.632 calculate D2E/DX2 analytically ! ! A14 A(3,4,8) 120.6848 calculate D2E/DX2 analytically ! ! A15 A(3,4,11) 120.1844 calculate D2E/DX2 analytically ! ! A16 A(5,4,8) 98.0265 calculate D2E/DX2 analytically ! ! A17 A(5,4,11) 97.2426 calculate D2E/DX2 analytically ! ! A18 A(8,4,11) 114.8017 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 107.7704 calculate D2E/DX2 analytically ! ! A20 A(4,5,9) 87.8361 calculate D2E/DX2 analytically ! ! A21 A(4,5,20) 102.632 calculate D2E/DX2 analytically ! ! A22 A(6,5,9) 131.8441 calculate D2E/DX2 analytically ! ! A23 A(6,5,20) 109.2035 calculate D2E/DX2 analytically ! ! A24 A(9,5,20) 111.2068 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 107.7641 calculate D2E/DX2 analytically ! ! A26 A(1,6,7) 87.8226 calculate D2E/DX2 analytically ! ! A27 A(1,6,21) 102.6303 calculate D2E/DX2 analytically ! ! A28 A(5,6,7) 131.8507 calculate D2E/DX2 analytically ! ! A29 A(5,6,21) 109.2061 calculate D2E/DX2 analytically ! ! A30 A(7,6,21) 111.2101 calculate D2E/DX2 analytically ! ! A31 A(4,11,12) 107.9307 calculate D2E/DX2 analytically ! ! A32 A(4,11,13) 112.8072 calculate D2E/DX2 analytically ! ! A33 A(4,11,14) 109.9049 calculate D2E/DX2 analytically ! ! A34 A(12,11,13) 109.5657 calculate D2E/DX2 analytically ! ! A35 A(12,11,14) 105.7651 calculate D2E/DX2 analytically ! ! A36 A(13,11,14) 110.5899 calculate D2E/DX2 analytically ! ! A37 A(1,13,11) 112.8075 calculate D2E/DX2 analytically ! ! A38 A(1,13,15) 107.9314 calculate D2E/DX2 analytically ! ! A39 A(1,13,16) 109.9044 calculate D2E/DX2 analytically ! ! A40 A(11,13,15) 109.5657 calculate D2E/DX2 analytically ! ! A41 A(11,13,16) 110.5896 calculate D2E/DX2 analytically ! ! A42 A(15,13,16) 105.7649 calculate D2E/DX2 analytically ! ! A43 A(11,14,23) 122.9899 calculate D2E/DX2 analytically ! ! A44 A(13,16,23) 122.9918 calculate D2E/DX2 analytically ! ! A45 A(20,19,21) 106.6728 calculate D2E/DX2 analytically ! ! A46 A(20,19,22) 108.2061 calculate D2E/DX2 analytically ! ! A47 A(20,19,23) 108.7406 calculate D2E/DX2 analytically ! ! A48 A(21,19,22) 108.2056 calculate D2E/DX2 analytically ! ! A49 A(21,19,23) 108.7397 calculate D2E/DX2 analytically ! ! A50 A(22,19,23) 115.8997 calculate D2E/DX2 analytically ! ! A51 A(5,20,19) 107.4023 calculate D2E/DX2 analytically ! ! A52 A(6,21,19) 107.4022 calculate D2E/DX2 analytically ! ! A53 A(14,23,16) 61.4473 calculate D2E/DX2 analytically ! ! A54 A(14,23,19) 103.8275 calculate D2E/DX2 analytically ! ! A55 A(16,23,19) 103.8268 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 66.458 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,17) -103.6054 calculate D2E/DX2 analytically ! ! D3 D(10,1,2,3) 169.2618 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,17) -0.8016 calculate D2E/DX2 analytically ! ! D5 D(13,1,2,3) -35.2917 calculate D2E/DX2 analytically ! ! D6 D(13,1,2,17) 154.6449 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -58.2629 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,7) 75.2818 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,21) -173.4638 calculate D2E/DX2 analytically ! ! D10 D(10,1,6,5) 179.612 calculate D2E/DX2 analytically ! ! D11 D(10,1,6,7) -46.8433 calculate D2E/DX2 analytically ! ! D12 D(10,1,6,21) 64.4111 calculate D2E/DX2 analytically ! ! D13 D(13,1,6,5) 63.1917 calculate D2E/DX2 analytically ! ! D14 D(13,1,6,7) -163.2636 calculate D2E/DX2 analytically ! ! D15 D(13,1,6,21) -52.0092 calculate D2E/DX2 analytically ! ! D16 D(2,1,13,11) 33.6162 calculate D2E/DX2 analytically ! ! D17 D(2,1,13,15) -87.5765 calculate D2E/DX2 analytically ! ! D18 D(2,1,13,16) 157.5338 calculate D2E/DX2 analytically ! ! D19 D(6,1,13,11) -67.226 calculate D2E/DX2 analytically ! ! D20 D(6,1,13,15) 171.5813 calculate D2E/DX2 analytically ! ! D21 D(6,1,13,16) 56.6916 calculate D2E/DX2 analytically ! ! D22 D(10,1,13,11) -169.5669 calculate D2E/DX2 analytically ! ! D23 D(10,1,13,15) 69.2404 calculate D2E/DX2 analytically ! ! D24 D(10,1,13,16) -45.6493 calculate D2E/DX2 analytically ! ! D25 D(1,2,3,4) -0.0034 calculate D2E/DX2 analytically ! ! D26 D(1,2,3,18) -170.1692 calculate D2E/DX2 analytically ! ! D27 D(17,2,3,4) 170.164 calculate D2E/DX2 analytically ! ! D28 D(17,2,3,18) -0.0019 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,5) -66.4651 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,8) -169.2723 calculate D2E/DX2 analytically ! ! D31 D(2,3,4,11) 35.3007 calculate D2E/DX2 analytically ! ! D32 D(18,3,4,5) 103.5968 calculate D2E/DX2 analytically ! ! D33 D(18,3,4,8) 0.7897 calculate D2E/DX2 analytically ! ! D34 D(18,3,4,11) -154.6373 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) 58.2633 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,9) -75.2813 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,20) 173.4646 calculate D2E/DX2 analytically ! ! D38 D(8,4,5,6) -179.6116 calculate D2E/DX2 analytically ! ! D39 D(8,4,5,9) 46.8437 calculate D2E/DX2 analytically ! ! D40 D(8,4,5,20) -64.4103 calculate D2E/DX2 analytically ! ! D41 D(11,4,5,6) -63.191 calculate D2E/DX2 analytically ! ! D42 D(11,4,5,9) 163.2643 calculate D2E/DX2 analytically ! ! D43 D(11,4,5,20) 52.0102 calculate D2E/DX2 analytically ! ! D44 D(3,4,11,12) 87.5609 calculate D2E/DX2 analytically ! ! D45 D(3,4,11,13) -33.6311 calculate D2E/DX2 analytically ! ! D46 D(3,4,11,14) -157.5492 calculate D2E/DX2 analytically ! ! D47 D(5,4,11,12) -171.5817 calculate D2E/DX2 analytically ! ! D48 D(5,4,11,13) 67.2263 calculate D2E/DX2 analytically ! ! D49 D(5,4,11,14) -56.6918 calculate D2E/DX2 analytically ! ! D50 D(8,4,11,12) -69.2376 calculate D2E/DX2 analytically ! ! D51 D(8,4,11,13) 169.5703 calculate D2E/DX2 analytically ! ! D52 D(8,4,11,14) 45.6522 calculate D2E/DX2 analytically ! ! D53 D(4,5,6,1) 0.0 calculate D2E/DX2 analytically ! ! D54 D(4,5,6,7) -103.4972 calculate D2E/DX2 analytically ! ! D55 D(4,5,6,21) 110.7777 calculate D2E/DX2 analytically ! ! D56 D(9,5,6,1) 103.5194 calculate D2E/DX2 analytically ! ! D57 D(9,5,6,7) 0.0223 calculate D2E/DX2 analytically ! ! D58 D(9,5,6,21) -145.7028 calculate D2E/DX2 analytically ! ! D59 D(20,5,6,1) -110.7816 calculate D2E/DX2 analytically ! ! D60 D(20,5,6,7) 145.7213 calculate D2E/DX2 analytically ! ! D61 D(20,5,6,21) -0.0038 calculate D2E/DX2 analytically ! ! D62 D(4,5,20,19) -112.0832 calculate D2E/DX2 analytically ! ! D63 D(6,5,20,19) 2.0753 calculate D2E/DX2 analytically ! ! D64 D(9,5,20,19) 155.3116 calculate D2E/DX2 analytically ! ! D65 D(1,6,21,19) 112.0824 calculate D2E/DX2 analytically ! ! D66 D(5,6,21,19) -2.0692 calculate D2E/DX2 analytically ! ! D67 D(7,6,21,19) -155.3272 calculate D2E/DX2 analytically ! ! D68 D(4,11,13,1) 0.0086 calculate D2E/DX2 analytically ! ! D69 D(4,11,13,15) 120.268 calculate D2E/DX2 analytically ! ! D70 D(4,11,13,16) -123.5304 calculate D2E/DX2 analytically ! ! D71 D(12,11,13,1) -120.2497 calculate D2E/DX2 analytically ! ! D72 D(12,11,13,15) 0.0097 calculate D2E/DX2 analytically ! ! D73 D(12,11,13,16) 116.2113 calculate D2E/DX2 analytically ! ! D74 D(14,11,13,1) 123.5483 calculate D2E/DX2 analytically ! ! D75 D(14,11,13,15) -116.1924 calculate D2E/DX2 analytically ! ! D76 D(14,11,13,16) 0.0092 calculate D2E/DX2 analytically ! ! D77 D(4,11,14,23) 98.6431 calculate D2E/DX2 analytically ! ! D78 D(12,11,14,23) -145.0966 calculate D2E/DX2 analytically ! ! D79 D(13,11,14,23) -26.5561 calculate D2E/DX2 analytically ! ! D80 D(1,13,16,23) -98.6577 calculate D2E/DX2 analytically ! ! D81 D(11,13,16,23) 26.5413 calculate D2E/DX2 analytically ! ! D82 D(15,13,16,23) 145.0816 calculate D2E/DX2 analytically ! ! D83 D(11,14,23,16) 29.1287 calculate D2E/DX2 analytically ! ! D84 D(11,14,23,19) -69.2819 calculate D2E/DX2 analytically ! ! D85 D(13,16,23,14) -29.1223 calculate D2E/DX2 analytically ! ! D86 D(13,16,23,19) 69.2895 calculate D2E/DX2 analytically ! ! D87 D(21,19,20,5) -3.2795 calculate D2E/DX2 analytically ! ! D88 D(22,19,20,5) -119.5003 calculate D2E/DX2 analytically ! ! D89 D(23,19,20,5) 113.834 calculate D2E/DX2 analytically ! ! D90 D(20,19,21,6) 3.2772 calculate D2E/DX2 analytically ! ! D91 D(22,19,21,6) 119.4983 calculate D2E/DX2 analytically ! ! D92 D(23,19,21,6) -113.8369 calculate D2E/DX2 analytically ! ! D93 D(20,19,23,14) -26.1478 calculate D2E/DX2 analytically ! ! D94 D(20,19,23,16) -89.6385 calculate D2E/DX2 analytically ! ! D95 D(21,19,23,14) 89.6392 calculate D2E/DX2 analytically ! ! D96 D(21,19,23,16) 26.1485 calculate D2E/DX2 analytically ! ! D97 D(22,19,23,14) -148.255 calculate D2E/DX2 analytically ! ! D98 D(22,19,23,16) 148.2543 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 -1.093176 1.355519 0.103865 2 6 0 -2.022797 0.706402 -0.701346 3 6 0 -2.023946 -0.699920 -0.704468 4 6 0 -1.095314 -1.354104 0.097819 5 6 0 0.627701 -0.698934 -0.997546 6 6 0 0.629009 0.701922 -0.994550 7 1 0 0.369490 1.419955 -1.749071 8 1 0 -0.936847 -2.427892 0.002649 9 1 0 0.367107 -1.413165 -1.755322 10 1 0 -0.932829 2.429423 0.013359 11 6 0 -0.704180 -0.773048 1.432647 12 1 0 -1.423410 -1.145870 2.191656 13 6 0 -0.702852 0.767913 1.436042 14 1 0 0.286781 -1.164443 1.738888 15 1 0 -1.421314 1.138625 2.196812 16 1 0 0.288834 1.156244 1.743843 17 1 0 -2.616851 1.253599 -1.426371 18 1 0 -2.618906 -1.242934 -1.431883 19 6 0 2.361186 -0.002989 0.359635 20 8 0 1.696251 -1.166210 -0.200849 21 8 0 1.698330 1.163837 -0.195826 22 1 0 3.403202 -0.003168 0.012902 23 1 0 2.218024 -0.005198 1.447823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390652 0.000000 3 C 2.396782 1.406326 0.000000 4 C 2.709630 2.396784 1.390676 0.000000 5 C 2.897464 3.014605 2.667795 2.144260 0.000000 6 C 2.144674 2.667971 3.014545 2.897206 1.400859 7 H 2.361549 2.707384 3.363570 3.640337 2.262997 8 H 3.787992 3.390973 2.160483 1.089583 2.537223 9 H 3.640688 3.363789 2.707425 2.361418 1.073433 10 H 1.089574 2.160471 3.390958 3.787956 3.639203 11 C 2.539247 2.912293 2.512845 1.507440 2.772226 12 H 3.274885 3.487067 2.991162 2.129592 3.818091 13 C 1.507425 2.512860 2.912320 2.539256 3.137573 14 H 3.305721 3.845641 3.394882 2.153894 2.796604 15 H 2.129588 2.991307 3.487239 3.275018 4.216516 16 H 2.153878 3.394841 3.845585 3.305617 3.327421 17 H 2.161850 1.085350 2.165390 3.382062 3.810957 18 H 3.382060 2.165396 1.085345 2.161870 3.320398 19 C 3.720696 4.565986 4.565896 3.720409 2.308950 20 O 3.772647 4.193863 3.782978 2.813776 1.412399 21 O 2.814082 3.783065 4.193762 3.772359 2.293232 22 H 4.698055 5.518615 5.518516 4.697753 3.034551 23 H 3.823849 4.807272 4.807214 3.823645 2.998371 6 7 8 9 10 6 C 0.000000 7 H 1.073418 0.000000 8 H 3.638963 4.425039 0.000000 9 H 2.262954 2.833128 2.412557 0.000000 10 H 2.537613 2.412721 4.857329 4.425330 0.000000 11 C 3.137548 4.010656 2.199441 3.423529 3.510339 12 H 4.216476 5.032622 2.583037 4.342354 4.215254 13 C 2.772361 3.423452 3.510348 4.010825 2.199439 14 H 3.327479 4.341868 2.471456 3.503971 4.169025 15 H 3.818288 4.342364 4.215342 5.032837 2.583069 16 H 2.796591 3.503783 4.168943 4.341905 2.471441 17 H 3.320607 3.008329 4.291607 4.015451 2.508249 18 H 3.810863 4.015233 2.508252 3.008299 4.291595 19 C 2.308928 3.230830 4.109089 3.230787 4.109388 20 O 2.293225 3.293256 2.926851 2.060096 4.459431 21 O 1.412363 2.060092 4.459155 3.293192 2.927194 22 H 3.034510 3.785926 4.971461 3.785839 4.971787 23 H 2.998361 3.958317 4.232161 3.958333 4.232368 11 12 13 14 15 11 C 0.000000 12 H 1.110128 0.000000 13 C 1.540965 2.180074 0.000000 14 H 1.108592 1.769208 2.192051 0.000000 15 H 2.180074 2.284501 1.110129 2.903688 0.000000 16 H 2.192050 2.903798 1.108595 2.320693 1.769209 17 H 3.992442 4.502429 3.477455 4.929185 3.817064 18 H 3.477428 3.816893 3.992464 4.301507 4.502608 19 C 3.337785 4.357252 3.337854 2.748539 4.357271 20 O 2.930008 3.931511 3.489403 2.397746 4.558536 21 O 3.489340 4.558517 2.930089 3.340131 3.931607 22 H 4.413499 5.417465 4.413567 3.746955 5.417482 23 H 3.021439 3.887732 3.021482 2.271182 3.887685 16 17 18 19 20 16 H 0.000000 17 H 4.301481 0.000000 18 H 4.929122 2.496540 0.000000 19 C 2.748544 5.435962 5.435836 0.000000 20 O 3.340125 5.095118 4.487974 1.452364 0.000000 21 O 2.397718 4.488104 5.094988 1.452377 2.330053 22 H 3.746956 6.316012 6.315869 1.098191 2.076545 23 H 2.271200 5.763816 5.763731 1.097567 2.082862 21 22 23 21 O 0.000000 22 H 2.076550 0.000000 23 H 2.082860 1.861089 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.094352 1.354818 0.100870 2 6 0 -2.023531 0.702946 -0.702623 3 6 0 -2.023358 -0.703380 -0.702455 4 6 0 -1.093942 -1.354812 0.101163 5 6 0 0.628226 -0.700587 -0.996096 6 6 0 0.628217 0.700273 -0.996377 7 1 0 0.367864 1.416295 -1.752521 8 1 0 -0.934486 -2.428671 0.008471 9 1 0 0.368145 -1.416833 -1.752144 10 1 0 -0.935035 2.428658 0.007819 11 6 0 -0.703075 -0.770268 1.434545 12 1 0 -1.421796 -1.141989 2.194577 13 6 0 -0.703197 0.770697 1.434336 14 1 0 0.288317 -1.160014 1.741491 15 1 0 -1.421848 1.142512 2.194389 16 1 0 0.288188 1.160679 1.741017 17 1 0 -2.618251 1.247886 -1.428800 18 1 0 -2.617959 -1.248654 -1.428473 19 6 0 2.361339 0.000160 0.359087 20 8 0 1.697381 -1.164993 -0.198534 21 8 0 1.697270 1.165060 -0.198962 22 1 0 3.403283 0.000150 0.012134 23 1 0 2.218408 0.000363 1.447307 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000334 1.0978129 1.0231921 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.068025612253 2.560235134330 0.190617244982 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -3.823919960504 1.328374998778 -1.327764912216 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -3.823592070435 -1.329196100134 -1.327447955354 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -2.067251057264 -2.560223729198 0.191171076397 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 1.187174733351 -1.323916917747 -1.882348994348 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 1.187158532409 1.323323612776 -1.882878910732 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 0.695163099077 2.676409149988 -3.311784679663 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -1.765922222253 -4.589523228072 0.016008233737 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 0.695693896321 -2.677426485908 -3.311072584778 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 -1.766959980581 4.589497896649 0.014776059590 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 29 - 32 -1.328619740415 -1.455595342881 2.710897696329 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 33 - 33 -2.686805290442 -2.158046880368 4.147149409698 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C13 Shell 13 SP 6 bf 34 - 37 -1.328848947468 1.456406531557 2.710502395809 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H14 Shell 14 S 6 bf 38 - 38 0.544839802281 -2.192108523843 3.290941231790 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 39 - 39 -2.686903300394 2.159034855743 4.146793501353 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 40 - 40 0.544596578179 2.193365887401 3.290046236663 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H17 Shell 17 S 6 bf 41 - 41 -4.947778170335 2.358162773123 -2.700040397119 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H18 Shell 18 S 6 bf 42 - 42 -4.947225186743 -2.359613233852 -2.699421867421 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C19 Shell 19 SP 6 bf 43 - 46 4.462284439168 0.000302701694 0.678575377178 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom O20 Shell 20 SP 6 bf 47 - 50 3.207585877457 -2.201517241346 -0.375175194508 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O21 Shell 21 SP 6 bf 51 - 54 3.207374593830 2.201644001266 -0.375984410676 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H22 Shell 22 S 6 bf 55 - 55 6.431272263217 0.000283064994 0.022929818740 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H23 Shell 23 S 6 bf 56 - 56 4.192182841857 0.000685309737 2.735013770612 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3654256735 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: "\\icnas3.cc.ic.ac.uk\wm1415\Transition States\Exercise 2\Exo\exo_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) = -0.543300716208E-02 A.U. after 2 cycles NFock= 1 Conv=0.56D-09 -V/T= 0.9999 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=2.54D-01 Max=4.37D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.12D-02 Max=2.79D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=5.22D-03 Max=5.71D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=9.30D-04 Max=1.14D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=2.37D-04 Max=3.21D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=4.54D-05 Max=4.63D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=7.17D-06 Max=5.72D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=1.05D-06 Max=8.49D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 48 RMS=1.23D-07 Max=1.24D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 7 RMS=1.73D-08 Max=2.43D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=5.29D-09 Max=9.96D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 83.32 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 -- -1.16990 -1.08389 -1.06195 -0.97186 -0.94750 Alpha occ. eigenvalues -- -0.94382 -0.87094 -0.80574 -0.78358 -0.76468 Alpha occ. eigenvalues -- -0.65774 -0.64637 -0.62452 -0.59963 -0.57201 Alpha occ. eigenvalues -- -0.57093 -0.55800 -0.52432 -0.50339 -0.50086 Alpha occ. eigenvalues -- -0.49232 -0.48980 -0.47426 -0.46325 -0.43306 Alpha occ. eigenvalues -- -0.42410 -0.42274 -0.39272 -0.30820 -0.30190 Alpha virt. eigenvalues -- 0.01160 0.01458 0.05898 0.07900 0.08625 Alpha virt. eigenvalues -- 0.10959 0.15053 0.15320 0.15900 0.16613 Alpha virt. eigenvalues -- 0.17783 0.17930 0.18452 0.18523 0.19413 Alpha virt. eigenvalues -- 0.20263 0.20760 0.20874 0.21392 0.21796 Alpha virt. eigenvalues -- 0.22341 0.23072 0.23448 0.23711 0.23925 Alpha virt. eigenvalues -- 0.23990 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16990 -1.08389 -1.06195 -0.97186 -0.94750 1 1 C 1S 0.07568 0.34943 -0.04562 -0.01424 0.04433 2 1PX 0.01825 -0.03885 -0.01515 -0.02025 -0.12744 3 1PY -0.02592 -0.10883 -0.00248 0.00165 -0.03214 4 1PZ 0.00111 0.00651 0.00276 -0.13298 -0.13713 5 2 C 1S 0.05037 0.35476 -0.01507 0.14086 0.38494 6 1PX 0.02396 0.08928 -0.00892 0.01438 -0.01161 7 1PY -0.00885 -0.06369 -0.01132 -0.03200 -0.09482 8 1PZ 0.01353 0.07422 -0.00401 -0.03795 -0.02296 9 3 C 1S 0.05037 0.35476 0.01496 0.14095 0.38432 10 1PX 0.02396 0.08928 0.00890 0.01441 -0.01184 11 1PY 0.00886 0.06372 -0.01134 0.03192 0.09526 12 1PZ 0.01353 0.07421 0.00400 -0.03793 -0.02315 13 4 C 1S 0.07570 0.34946 0.04554 -0.01404 0.04315 14 1PX 0.01826 -0.03888 0.01518 -0.02023 -0.12736 15 1PY 0.02593 0.10881 -0.00251 -0.00169 0.03212 16 1PZ 0.00110 0.00648 -0.00276 -0.13299 -0.13712 17 5 C 1S 0.29180 0.07912 0.15747 0.36396 -0.22072 18 1PX 0.13046 -0.09777 0.11557 -0.00271 -0.01703 19 1PY 0.07009 0.01761 -0.11101 0.07825 -0.04164 20 1PZ 0.10476 -0.00690 0.08468 -0.04913 0.00418 21 6 C 1S 0.29182 0.07904 -0.15746 0.36393 -0.22052 22 1PX 0.13049 -0.09779 -0.11554 -0.00270 -0.01715 23 1PY -0.07003 -0.01766 -0.11107 -0.07829 0.04179 24 1PZ 0.10481 -0.00693 -0.08465 -0.04910 0.00417 25 7 H 1S 0.07242 0.05047 -0.06544 0.16178 -0.08333 26 8 H 1S 0.02719 0.11187 0.02570 0.00014 -0.00085 27 9 H 1S 0.07242 0.05049 0.06544 0.16181 -0.08351 28 10 H 1S 0.02719 0.11186 -0.02572 0.00005 -0.00029 29 11 C 1S 0.08109 0.32369 0.02497 -0.30787 -0.28396 30 1PX 0.01142 -0.03523 0.00483 -0.00652 -0.03089 31 1PY 0.01308 0.04996 -0.01503 -0.05629 -0.04996 32 1PZ -0.02367 -0.07934 -0.01046 -0.03813 -0.04053 33 12 H 1S 0.02515 0.12582 0.00896 -0.14067 -0.12425 34 13 C 1S 0.08109 0.32368 -0.02505 -0.30796 -0.28338 35 1PX 0.01142 -0.03522 -0.00481 -0.00652 -0.03097 36 1PY -0.01309 -0.05000 -0.01501 0.05622 0.05028 37 1PZ -0.02366 -0.07931 0.01049 -0.03811 -0.04074 38 14 H 1S 0.04719 0.11257 0.02050 -0.14376 -0.13441 39 15 H 1S 0.02515 0.12581 -0.00899 -0.14072 -0.12398 40 16 H 1S 0.04719 0.11256 -0.02052 -0.14380 -0.13415 41 17 H 1S 0.01265 0.10626 -0.00635 0.06572 0.16466 42 18 H 1S 0.01265 0.10626 0.00632 0.06576 0.16438 43 19 C 1S 0.33187 -0.11908 0.00006 -0.34958 0.29621 44 1PX -0.15156 0.02325 0.00000 -0.02437 0.03454 45 1PY -0.00002 -0.00002 -0.25060 0.00000 -0.00008 46 1PZ -0.11792 0.04122 0.00003 -0.04428 0.00186 47 20 O 1S 0.47127 -0.14682 0.62428 -0.04707 0.05212 48 1PX -0.05742 -0.03529 -0.05467 -0.16516 0.14877 49 1PY 0.21078 -0.05206 0.08859 -0.04782 0.05379 50 1PZ -0.03223 -0.00507 -0.03464 -0.15667 0.10295 51 21 O 1S 0.47134 -0.14699 -0.62421 -0.04706 0.05189 52 1PX -0.05741 -0.03527 0.05468 -0.16515 0.14864 53 1PY -0.21081 0.05207 0.08856 0.04774 -0.05369 54 1PZ -0.03217 -0.00507 0.03463 -0.15668 0.10291 55 22 H 1S 0.10120 -0.04737 0.00002 -0.15741 0.14581 56 23 H 1S 0.10829 -0.02762 0.00002 -0.18248 0.12004 6 7 8 9 10 O O O O O Eigenvalues -- -0.94382 -0.87094 -0.80574 -0.78358 -0.76468 1 1 C 1S -0.45389 -0.02353 -0.05764 -0.06517 0.36560 2 1PX 0.03365 0.04072 0.02485 0.17616 0.02623 3 1PY -0.01886 -0.00079 0.00317 0.00868 0.13715 4 1PZ -0.00220 -0.01769 -0.11101 0.23802 -0.01594 5 2 C 1S -0.23726 -0.07764 0.00978 -0.29737 -0.19337 6 1PX -0.07874 0.02542 0.00868 -0.01659 0.17507 7 1PY -0.16957 0.01740 0.00557 -0.19926 0.22353 8 1PZ -0.06392 -0.01098 -0.02740 0.01128 0.15038 9 3 C 1S 0.23815 -0.07766 -0.00971 0.29745 -0.19332 10 1PX 0.07875 0.02542 -0.00874 0.01660 0.17513 11 1PY -0.16931 -0.01738 0.00566 -0.19919 -0.22348 12 1PZ 0.06390 -0.01098 0.02736 -0.01128 0.15043 13 4 C 1S 0.45400 -0.02358 0.05748 0.06509 0.36562 14 1PX -0.03397 0.04074 -0.02490 -0.17617 0.02621 15 1PY -0.01881 0.00081 0.00326 0.00861 -0.13715 16 1PZ 0.00191 -0.01773 0.11103 -0.23801 -0.01590 17 5 C 1S 0.08217 0.26145 -0.33694 -0.09356 -0.04202 18 1PX -0.05063 -0.11499 -0.02723 -0.02452 -0.06286 19 1PY -0.05908 0.21535 0.22902 0.06338 -0.08140 20 1PZ 0.00122 -0.11229 0.03613 -0.00898 0.03025 21 6 C 1S -0.08286 0.26144 0.33699 0.09355 -0.04188 22 1PX 0.05054 -0.11499 0.02720 0.02450 -0.06282 23 1PY -0.05894 -0.21540 0.22898 0.06340 0.08150 24 1PZ -0.00116 -0.11220 -0.03622 0.00894 0.03019 25 7 H 1S -0.07198 0.10569 0.25181 0.05403 0.01559 26 8 H 1S 0.21778 -0.00845 0.01274 0.01912 0.25249 27 9 H 1S 0.07171 0.10569 -0.25179 -0.05403 0.01547 28 10 H 1S -0.21778 -0.00842 -0.01286 -0.01918 0.25249 29 11 C 1S 0.23420 -0.02640 0.17100 -0.31601 -0.15478 30 1PX -0.02803 0.02642 -0.01189 -0.02755 -0.03886 31 1PY -0.13942 -0.00030 -0.09394 0.17133 -0.15154 32 1PZ -0.07893 -0.00224 0.00729 -0.03227 -0.19133 33 12 H 1S 0.11086 -0.02198 0.10085 -0.17609 -0.10277 34 13 C 1S -0.23482 -0.02634 -0.17093 0.31604 -0.15476 35 1PX 0.02800 0.02641 0.01192 0.02753 -0.03890 36 1PY -0.13928 0.00034 -0.09400 0.17132 0.15150 37 1PZ 0.07887 -0.00225 -0.00720 0.03226 -0.19137 38 14 H 1S 0.10583 0.00698 0.09159 -0.19323 -0.08799 39 15 H 1S -0.11113 -0.02194 -0.10080 0.17612 -0.10277 40 16 H 1S -0.10612 0.00701 -0.09155 0.19324 -0.08797 41 17 H 1S -0.10888 -0.03511 0.01381 -0.19242 -0.13856 42 18 H 1S 0.10926 -0.03512 -0.01377 0.19246 -0.13853 43 19 C 1S 0.00047 0.43115 0.00002 0.00000 0.04224 44 1PX 0.00005 0.09796 0.00002 0.00001 0.02503 45 1PY 0.06684 0.00004 -0.27616 -0.10148 -0.00007 46 1PZ 0.00001 0.08085 0.00006 0.00001 0.01773 47 20 O 1S -0.09090 -0.37415 0.10975 0.04682 0.03744 48 1PX -0.05489 0.09072 0.28286 0.11640 0.01527 49 1PY -0.02219 0.16766 0.06260 0.02360 -0.03603 50 1PZ -0.02380 0.07005 0.24508 0.06973 0.03441 51 21 O 1S 0.09100 -0.37410 -0.10981 -0.04679 0.03740 52 1PX 0.05534 0.09075 -0.28287 -0.11639 0.01512 53 1PY -0.02234 -0.16764 0.06246 0.02358 0.03607 54 1PZ 0.02416 0.07013 -0.24512 -0.06974 0.03426 55 22 H 1S 0.00023 0.23011 0.00001 0.00000 0.03096 56 23 H 1S 0.00021 0.23109 0.00001 -0.00001 0.02118 11 12 13 14 15 O O O O O Eigenvalues -- -0.65774 -0.64637 -0.62452 -0.59963 -0.57201 1 1 C 1S -0.02669 -0.01469 0.05586 -0.22116 -0.00941 2 1PX 0.01835 0.11312 -0.03104 -0.13853 -0.00535 3 1PY 0.12926 0.12153 0.29059 -0.17467 0.02452 4 1PZ -0.03993 -0.06278 0.01503 0.00383 -0.08085 5 2 C 1S 0.01427 0.02939 0.03583 0.23071 -0.01925 6 1PX -0.06885 -0.07038 -0.19176 -0.12893 0.05208 7 1PY 0.06255 0.03261 0.19563 0.13116 0.06945 8 1PZ -0.11715 -0.16558 -0.15874 -0.10413 -0.04305 9 3 C 1S 0.01424 0.02934 0.03591 -0.23071 -0.01933 10 1PX -0.06883 -0.07035 -0.19174 0.12888 0.05217 11 1PY -0.06258 -0.03264 -0.19576 0.13120 -0.06940 12 1PZ -0.11713 -0.16555 -0.15871 0.10409 -0.04294 13 4 C 1S -0.02669 -0.01463 0.05580 0.22118 -0.00927 14 1PX 0.01840 0.11320 -0.03104 0.13856 -0.00535 15 1PY -0.12930 -0.12154 -0.29054 -0.17465 -0.02458 16 1PZ -0.03990 -0.06274 0.01512 -0.00377 -0.08080 17 5 C 1S 0.07135 0.01611 -0.04090 0.03964 0.02158 18 1PX -0.05313 -0.09265 0.14225 -0.10803 -0.25459 19 1PY -0.25477 -0.06636 0.09476 -0.02869 0.18048 20 1PZ -0.25135 0.13368 0.03154 -0.05785 -0.20290 21 6 C 1S 0.07135 0.01612 -0.04089 -0.03967 0.02173 22 1PX -0.05316 -0.09264 0.14229 0.10808 -0.25471 23 1PY 0.25468 0.06642 -0.09476 -0.02865 -0.18047 24 1PZ -0.25143 0.13363 0.03161 0.05793 -0.20303 25 7 H 1S 0.26671 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0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PY 0.99972 32 1PZ 0.00000 1.03230 33 12 H 1S 0.00000 0.00000 0.86220 34 13 C 1S 0.00000 0.00000 0.00000 1.08577 35 1PX 0.00000 0.00000 0.00000 0.00000 1.14044 36 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 1PY 0.99973 37 1PZ 0.00000 1.03229 38 14 H 1S 0.00000 0.00000 0.85745 39 15 H 1S 0.00000 0.00000 0.00000 0.86220 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.85745 41 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 17 H 1S 0.85787 42 18 H 1S 0.00000 0.85786 43 19 C 1S 0.00000 0.00000 1.12623 44 1PX 0.00000 0.00000 0.00000 0.96800 45 1PY 0.00000 0.00000 0.00000 0.00000 0.68993 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PZ 1.00715 47 20 O 1S 0.00000 1.85707 48 1PX 0.00000 0.00000 1.48807 49 1PY 0.00000 0.00000 0.00000 1.39666 50 1PZ 0.00000 0.00000 0.00000 0.00000 1.68406 51 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 21 O 1S 1.85706 52 1PX 0.00000 1.48807 53 1PY 0.00000 0.00000 1.39670 54 1PZ 0.00000 0.00000 0.00000 1.68398 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.87185 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 56 23 H 1S 0.87622 Gross orbital populations: 1 1 1 C 1S 1.12205 2 1PX 0.94921 3 1PY 1.04517 4 1PZ 0.96441 5 2 C 1S 1.10312 6 1PX 1.02337 7 1PY 1.00409 8 1PZ 1.07074 9 3 C 1S 1.10313 10 1PX 1.02339 11 1PY 1.00412 12 1PZ 1.07078 13 4 C 1S 1.12205 14 1PX 0.94916 15 1PY 1.04517 16 1PZ 0.96437 17 5 C 1S 1.13192 18 1PX 0.90473 19 1PY 0.97696 20 1PZ 0.97947 21 6 C 1S 1.13192 22 1PX 0.90476 23 1PY 0.97692 24 1PZ 0.97951 25 7 H 1S 0.82325 26 8 H 1S 0.87018 27 9 H 1S 0.82326 28 10 H 1S 0.87018 29 11 C 1S 1.08578 30 1PX 1.14046 31 1PY 0.99972 32 1PZ 1.03230 33 12 H 1S 0.86220 34 13 C 1S 1.08577 35 1PX 1.14044 36 1PY 0.99973 37 1PZ 1.03229 38 14 H 1S 0.85745 39 15 H 1S 0.86220 40 16 H 1S 0.85745 41 17 H 1S 0.85787 42 18 H 1S 0.85786 43 19 C 1S 1.12623 44 1PX 0.96800 45 1PY 0.68993 46 1PZ 1.00715 47 20 O 1S 1.85707 48 1PX 1.48807 49 1PY 1.39666 50 1PZ 1.68406 51 21 O 1S 1.85706 52 1PX 1.48807 53 1PY 1.39670 54 1PZ 1.68398 55 22 H 1S 0.87185 56 23 H 1S 0.87622 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.080838 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.201327 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.201417 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.080749 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.993082 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.993102 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.823249 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.870180 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.823261 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.870177 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.258263 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862204 13 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.258246 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.857454 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.862205 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.857454 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.857869 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857863 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.791314 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.425861 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.425819 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.871849 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.876216 Mulliken charges: 1 1 C -0.080838 2 C -0.201327 3 C -0.201417 4 C -0.080749 5 C 0.006918 6 C 0.006898 7 H 0.176751 8 H 0.129820 9 H 0.176739 10 H 0.129823 11 C -0.258263 12 H 0.137796 13 C -0.258246 14 H 0.142546 15 H 0.137795 16 H 0.142546 17 H 0.142131 18 H 0.142137 19 C 0.208686 20 O -0.425861 21 O -0.425819 22 H 0.128151 23 H 0.123784 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.048985 2 C -0.059197 3 C -0.059280 4 C 0.049070 5 C 0.183657 6 C 0.183648 11 C 0.022079 13 C 0.022095 19 C 0.460621 20 O -0.425861 21 O -0.425819 APT charges: 1 1 C -0.040595 2 C -0.239664 3 C -0.239895 4 C -0.040460 5 C 0.173707 6 C 0.173961 7 H 0.142932 8 H 0.120369 9 H 0.142967 10 H 0.120342 11 C -0.258917 12 H 0.131500 13 C -0.258916 14 H 0.127615 15 H 0.131505 16 H 0.127609 17 H 0.168956 18 H 0.168976 19 C 0.403185 20 O -0.611839 21 O -0.612005 22 H 0.102914 23 H 0.065655 Sum of APT charges = -0.00010 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.079747 2 C -0.070708 3 C -0.070919 4 C 0.079909 5 C 0.316674 6 C 0.316893 11 C 0.000198 13 C 0.000198 19 C 0.571754 20 O -0.611839 21 O -0.612005 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0679 Y= 0.0002 Z= 0.2346 Tot= 0.2443 N-N= 3.833654256735D+02 E-N=-6.904646744800D+02 KE=-3.754908699735D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.169897 -1.024695 2 O -1.083892 -1.115494 3 O -1.061952 -0.869015 4 O -0.971861 -0.974436 5 O -0.947496 -0.964104 6 O -0.943819 -0.982712 7 O -0.870943 -0.804202 8 O -0.805742 -0.745588 9 O -0.783582 -0.807155 10 O -0.764682 -0.793703 11 O -0.657742 -0.622429 12 O -0.646371 -0.619385 13 O -0.624523 -0.617281 14 O -0.599626 -0.643697 15 O -0.572008 -0.472068 16 O -0.570925 -0.540384 17 O -0.558002 -0.580340 18 O -0.524324 -0.499592 19 O -0.503387 -0.527381 20 O -0.500864 -0.465162 21 O -0.492315 -0.516471 22 O -0.489802 -0.350449 23 O -0.474262 -0.404818 24 O -0.463245 -0.468011 25 O -0.433057 -0.424587 26 O -0.424104 -0.433300 27 O -0.422743 -0.444425 28 O -0.392719 -0.386257 29 O -0.308197 -0.376309 30 O -0.301897 -0.301096 31 V 0.011601 -0.282776 32 V 0.014580 -0.299753 33 V 0.058980 -0.187662 34 V 0.079002 -0.152301 35 V 0.086246 -0.259062 36 V 0.109595 -0.133740 37 V 0.150529 -0.219136 38 V 0.153201 -0.229132 39 V 0.158996 -0.146477 40 V 0.166129 -0.166937 41 V 0.177834 -0.273431 42 V 0.179295 -0.222141 43 V 0.184520 -0.186226 44 V 0.185229 -0.246042 45 V 0.194130 -0.229543 46 V 0.202625 -0.265679 47 V 0.207601 -0.260454 48 V 0.208744 -0.242835 49 V 0.213923 -0.269469 50 V 0.217960 -0.266528 51 V 0.223407 -0.252214 52 V 0.230723 -0.264172 53 V 0.234484 -0.249920 54 V 0.237109 -0.260397 55 V 0.239251 -0.215198 56 V 0.239902 -0.249482 Total kinetic energy from orbitals=-3.754908699735D+01 Exact polarizability: 101.005 0.005 86.915 7.301 -0.001 62.029 Approx polarizability: 81.517 0.006 83.840 10.165 -0.003 46.268 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 --- -959.4532 -2.7205 -2.0505 -0.6387 -0.0080 1.0510 Low frequencies --- 3.1396 90.7409 111.7845 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 15.9809894 7.8753203 13.0166701 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 -- -959.4532 90.7409 111.7845 Red. masses -- 6.6449 4.4319 5.2246 Frc consts -- 3.6040 0.0215 0.0385 IR Inten -- 15.8122 0.2245 0.7020 Atom AN X Y Z X Y Z X Y Z 1 6 0.31 -0.07 -0.12 -0.20 0.07 -0.01 0.23 -0.09 -0.19 2 6 -0.04 -0.11 -0.05 -0.08 -0.07 -0.02 0.09 -0.06 -0.09 3 6 -0.04 0.11 -0.05 0.08 -0.07 0.02 -0.09 -0.06 0.09 4 6 0.31 0.07 -0.12 0.20 0.07 0.01 -0.23 -0.09 0.19 5 6 -0.26 -0.14 0.19 -0.05 0.04 -0.05 0.05 0.11 -0.10 6 6 -0.26 0.14 0.19 0.05 0.04 0.06 -0.05 0.11 0.10 7 1 0.30 -0.13 -0.28 0.03 0.16 0.18 0.21 0.12 -0.01 8 1 0.01 0.02 -0.02 0.29 0.07 0.07 -0.23 -0.09 0.21 9 1 0.30 0.13 -0.28 -0.03 0.16 -0.18 -0.21 0.12 0.01 10 1 0.01 -0.02 -0.02 -0.29 0.07 -0.07 0.23 -0.09 -0.21 11 6 -0.01 0.00 0.02 0.08 0.15 0.02 0.00 0.01 0.06 12 1 -0.04 -0.02 -0.04 0.07 0.10 -0.02 0.15 0.07 0.23 13 6 -0.01 0.00 0.02 -0.08 0.15 -0.02 0.00 0.01 -0.06 14 1 -0.01 0.01 0.07 0.10 0.26 0.08 0.06 0.03 -0.09 15 1 -0.04 0.02 -0.04 -0.07 0.10 0.01 -0.15 0.07 -0.23 16 1 -0.01 -0.01 0.07 -0.10 0.26 -0.08 -0.06 0.03 0.09 17 1 -0.15 0.05 0.16 -0.13 -0.17 -0.05 0.15 -0.07 -0.14 18 1 -0.15 -0.05 0.16 0.13 -0.17 0.05 -0.15 -0.07 0.14 19 6 -0.02 0.00 -0.01 0.00 -0.18 0.00 0.00 -0.02 0.00 20 8 0.00 0.01 -0.01 -0.01 -0.09 -0.17 0.03 0.03 -0.18 21 8 0.00 -0.01 -0.01 0.01 -0.09 0.17 -0.03 0.03 0.18 22 1 -0.02 0.00 -0.01 0.00 -0.13 0.00 0.00 0.05 0.00 23 1 -0.01 0.00 -0.01 0.00 -0.32 0.00 0.00 -0.21 0.00 4 5 6 A A A Frequencies -- 166.4892 207.8479 214.5086 Red. masses -- 2.4615 4.3841 1.9820 Frc consts -- 0.0402 0.1116 0.0537 IR Inten -- 8.9393 9.8838 0.0532 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.00 0.01 0.00 -0.08 0.01 0.03 0.01 2 6 0.01 0.00 0.04 -0.07 0.00 0.03 0.03 0.06 -0.02 3 6 0.01 0.00 0.04 -0.07 0.00 0.03 -0.03 0.06 0.02 4 6 0.04 0.00 0.00 0.01 0.00 -0.08 -0.01 0.03 -0.01 5 6 0.00 0.00 -0.07 0.02 0.00 -0.04 0.02 -0.08 0.01 6 6 0.00 0.00 -0.07 0.02 0.00 -0.04 -0.02 -0.08 -0.01 7 1 0.01 0.00 -0.07 0.09 0.01 -0.05 -0.04 -0.11 -0.03 8 1 0.05 0.00 -0.01 -0.01 0.00 -0.10 -0.10 0.02 -0.01 9 1 0.01 0.00 -0.07 0.09 -0.01 -0.05 0.04 -0.11 0.03 10 1 0.05 0.00 -0.01 -0.01 0.00 -0.10 0.10 0.02 0.01 11 6 0.08 0.00 -0.01 0.20 0.00 -0.13 0.15 0.01 -0.05 12 1 0.08 0.01 0.00 0.32 0.00 -0.03 0.41 -0.19 0.09 13 6 0.08 0.00 -0.01 0.20 0.00 -0.13 -0.15 0.01 0.05 14 1 0.07 -0.02 -0.02 0.24 -0.01 -0.27 0.30 0.17 -0.29 15 1 0.08 -0.01 0.00 0.32 0.00 -0.03 -0.41 -0.19 -0.09 16 1 0.07 0.02 -0.02 0.24 0.01 -0.27 -0.30 0.17 0.29 17 1 -0.02 0.00 0.06 -0.17 0.00 0.11 0.08 0.07 -0.06 18 1 -0.02 0.00 0.06 -0.17 0.00 0.11 -0.08 0.07 0.06 19 6 -0.22 0.00 0.20 -0.01 0.00 0.01 0.00 0.01 0.00 20 8 -0.01 0.00 -0.07 -0.15 -0.01 0.19 0.06 -0.02 0.00 21 8 -0.01 0.00 -0.07 -0.15 0.01 0.19 -0.06 -0.02 0.00 22 1 -0.09 0.00 0.61 -0.09 0.00 -0.25 0.00 0.06 0.00 23 1 -0.65 0.00 0.15 0.27 0.00 0.05 0.00 0.01 0.00 7 8 9 A A A Frequencies -- 226.8132 258.4509 357.8212 Red. masses -- 4.7554 4.7865 2.7923 Frc consts -- 0.1441 0.1884 0.2106 IR Inten -- 0.4110 0.8417 1.8021 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 0.02 0.09 0.01 0.09 0.11 -0.02 -0.05 2 6 -0.01 0.07 0.03 0.24 0.00 -0.07 -0.06 0.00 0.13 3 6 0.01 0.07 -0.03 0.24 0.00 -0.07 -0.06 0.00 0.13 4 6 -0.01 0.04 -0.02 0.09 -0.01 0.09 0.11 0.02 -0.05 5 6 0.07 -0.16 0.01 -0.05 0.00 -0.12 0.11 0.01 -0.13 6 6 -0.07 -0.16 -0.01 -0.05 0.00 -0.12 0.11 -0.01 -0.13 7 1 -0.11 -0.22 -0.06 -0.02 0.00 -0.13 0.13 0.00 -0.13 8 1 -0.04 0.04 0.00 0.11 -0.01 0.12 0.26 0.05 -0.14 9 1 0.11 -0.22 0.06 -0.02 0.00 -0.13 0.13 0.00 -0.13 10 1 0.04 0.04 0.00 0.11 0.01 0.12 0.26 -0.05 -0.14 11 6 -0.12 0.04 0.02 -0.01 0.00 0.11 -0.11 0.00 0.02 12 1 -0.30 0.18 -0.09 -0.06 0.00 0.06 -0.30 0.01 -0.15 13 6 0.12 0.04 -0.02 -0.01 0.00 0.11 -0.11 0.00 0.02 14 1 -0.22 -0.09 0.18 -0.02 0.01 0.17 -0.19 0.00 0.24 15 1 0.30 0.18 0.09 -0.06 0.00 0.06 -0.30 -0.01 -0.15 16 1 0.22 -0.09 -0.18 -0.02 -0.01 0.17 -0.19 0.00 0.24 17 1 -0.04 0.09 0.07 0.40 -0.01 -0.21 -0.18 0.00 0.23 18 1 0.04 0.09 -0.07 0.40 0.01 -0.21 -0.18 0.00 0.23 19 6 0.00 0.06 0.00 -0.10 0.00 -0.09 0.01 0.00 -0.02 20 8 0.25 -0.02 -0.13 -0.19 -0.01 0.04 -0.02 -0.01 0.03 21 8 -0.25 -0.02 0.13 -0.19 0.01 0.04 -0.02 0.01 0.03 22 1 0.00 0.31 0.00 -0.16 0.00 -0.28 -0.01 0.00 -0.09 23 1 0.00 -0.08 0.00 0.09 0.00 -0.07 0.08 0.00 -0.01 10 11 12 A A A Frequencies -- 452.5229 517.8598 558.1805 Red. masses -- 2.6289 4.4166 4.9166 Frc consts -- 0.3172 0.6979 0.9025 IR Inten -- 1.7747 0.6701 0.0531 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.02 -0.04 -0.04 0.03 -0.13 -0.08 0.05 -0.05 2 6 -0.14 0.00 0.15 -0.16 0.13 -0.04 -0.03 0.11 -0.15 3 6 0.14 0.00 -0.15 0.16 0.13 0.04 0.03 0.11 0.16 4 6 -0.08 -0.02 0.04 0.04 0.03 0.13 0.08 0.04 0.05 5 6 0.10 -0.01 -0.08 -0.12 0.01 0.13 0.23 0.00 -0.22 6 6 -0.10 -0.01 0.08 0.12 0.01 -0.13 -0.23 0.00 0.22 7 1 -0.04 -0.03 0.03 0.16 -0.03 -0.16 -0.25 0.05 0.24 8 1 -0.03 -0.01 0.07 -0.09 0.01 0.01 0.11 0.07 -0.11 9 1 0.04 -0.03 -0.03 -0.16 -0.03 0.16 0.25 0.05 -0.24 10 1 0.03 -0.01 -0.07 0.09 0.01 -0.01 -0.11 0.07 0.11 11 6 0.00 0.05 -0.01 0.04 -0.17 0.17 0.02 -0.09 0.09 12 1 0.12 0.05 0.10 0.10 -0.14 0.23 -0.10 -0.05 0.01 13 6 0.00 0.05 0.01 -0.04 -0.17 -0.17 -0.02 -0.09 -0.09 14 1 0.06 0.08 -0.13 0.06 -0.12 0.17 -0.04 -0.10 0.24 15 1 -0.12 0.05 -0.10 -0.10 -0.14 -0.23 0.10 -0.05 -0.01 16 1 -0.06 0.08 0.13 -0.06 -0.12 -0.17 0.04 -0.10 -0.24 17 1 -0.42 0.06 0.43 -0.37 0.06 0.10 0.07 0.00 -0.30 18 1 0.42 0.06 -0.43 0.37 0.06 -0.10 -0.07 0.00 0.30 19 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 20 8 -0.02 -0.02 0.03 0.01 0.01 -0.04 -0.02 -0.04 0.08 21 8 0.02 -0.02 -0.03 -0.01 0.01 0.04 0.02 -0.04 -0.08 22 1 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 23 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 571.8397 696.3208 770.5252 Red. masses -- 5.9361 6.8906 5.6682 Frc consts -- 1.1437 1.9684 1.9827 IR Inten -- 1.9411 0.6822 4.7884 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.35 -0.03 0.00 0.02 0.01 0.04 0.07 -0.02 2 6 0.15 0.02 0.16 0.01 0.00 0.01 0.06 -0.04 0.03 3 6 0.15 -0.02 0.16 0.01 0.00 0.01 -0.06 -0.04 -0.03 4 6 0.03 -0.35 -0.03 0.00 -0.02 0.01 -0.04 0.07 0.02 5 6 -0.07 0.00 0.09 -0.14 0.02 -0.14 0.12 0.25 0.17 6 6 -0.07 0.00 0.09 -0.14 -0.02 -0.14 -0.12 0.25 -0.17 7 1 -0.11 -0.03 0.08 0.17 0.31 0.08 -0.15 0.27 -0.15 8 1 -0.02 -0.33 -0.04 -0.05 -0.03 0.04 0.31 0.13 -0.18 9 1 -0.11 0.03 0.08 0.17 -0.31 0.08 0.14 0.27 0.15 10 1 -0.02 0.33 -0.04 -0.05 0.03 0.04 -0.31 0.13 0.18 11 6 -0.05 -0.04 -0.19 -0.02 0.00 0.01 -0.01 -0.02 0.03 12 1 -0.16 0.12 -0.20 0.03 -0.03 0.03 0.09 -0.04 0.11 13 6 -0.05 0.04 -0.19 -0.02 0.00 0.01 0.01 -0.02 -0.03 14 1 -0.09 0.05 0.02 0.02 0.05 -0.04 0.02 -0.04 -0.07 15 1 -0.16 -0.12 -0.20 0.03 0.03 0.03 -0.09 -0.04 -0.11 16 1 -0.09 -0.05 0.02 0.02 -0.05 -0.04 -0.02 -0.03 0.08 17 1 0.00 -0.19 0.11 0.01 -0.01 0.00 0.00 -0.03 0.08 18 1 0.00 0.19 0.10 0.01 0.01 0.00 0.00 -0.03 -0.08 19 6 -0.01 0.00 -0.01 0.22 0.00 0.18 0.00 -0.17 0.00 20 8 -0.01 0.00 -0.01 -0.01 0.37 0.00 0.16 -0.15 0.10 21 8 -0.01 0.01 -0.01 -0.01 -0.37 0.00 -0.16 -0.15 -0.10 22 1 -0.02 0.00 -0.01 0.24 0.00 0.19 0.00 0.13 0.00 23 1 -0.02 0.00 -0.01 0.36 0.00 0.21 0.00 0.09 0.00 16 17 18 A A A Frequencies -- 772.0535 792.4561 829.4562 Red. masses -- 1.2638 1.1543 2.3444 Frc consts -- 0.4438 0.4271 0.9503 IR Inten -- 8.7468 63.8825 11.0623 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 -0.01 0.02 -0.02 -0.02 0.03 0.12 -0.02 2 6 -0.01 0.01 -0.01 -0.03 0.01 0.05 0.10 -0.07 0.06 3 6 -0.01 -0.01 -0.01 -0.03 -0.01 0.05 -0.10 -0.07 -0.06 4 6 0.00 0.04 -0.01 0.02 0.02 -0.02 -0.03 0.12 0.02 5 6 -0.02 0.02 0.03 -0.02 0.02 0.03 -0.07 -0.07 -0.05 6 6 -0.02 -0.02 0.03 -0.02 -0.02 0.03 0.07 -0.07 0.05 7 1 -0.22 0.08 0.20 -0.11 0.01 0.08 -0.25 0.10 0.32 8 1 0.06 0.05 -0.04 0.39 0.09 -0.24 0.30 0.17 -0.13 9 1 -0.22 -0.08 0.20 -0.11 -0.01 0.08 0.25 0.10 -0.32 10 1 0.06 -0.05 -0.04 0.39 -0.09 -0.24 -0.30 0.17 0.13 11 6 0.09 0.00 -0.02 -0.02 -0.01 -0.01 -0.03 -0.04 0.10 12 1 -0.30 0.25 -0.23 0.11 -0.09 0.06 0.16 -0.05 0.24 13 6 0.09 0.00 -0.02 -0.02 0.01 -0.01 0.03 -0.04 -0.10 14 1 -0.15 -0.24 0.31 0.06 0.09 -0.12 0.04 -0.05 -0.09 15 1 -0.30 -0.25 -0.22 0.11 0.09 0.06 -0.16 -0.05 -0.24 16 1 -0.15 0.24 0.31 0.06 -0.09 -0.12 -0.04 -0.05 0.09 17 1 0.07 0.01 -0.07 0.33 -0.05 -0.30 -0.02 -0.03 0.16 18 1 0.07 -0.01 -0.07 0.33 0.05 -0.30 0.02 -0.03 -0.16 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 20 8 -0.01 0.02 -0.01 0.00 0.00 0.00 -0.01 0.02 -0.01 21 8 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 0.02 0.01 22 1 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.05 0.00 23 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 19 20 21 A A A Frequencies -- 858.9125 860.6455 933.3110 Red. masses -- 1.3223 1.1745 1.7242 Frc consts -- 0.5748 0.5126 0.8849 IR Inten -- 20.4852 19.4799 3.0776 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.07 0.01 0.03 -0.02 -0.01 -0.01 0.08 0.01 2 6 0.03 -0.03 0.02 0.05 0.01 -0.03 -0.01 -0.04 0.12 3 6 -0.04 -0.03 -0.02 0.05 -0.01 -0.03 0.01 -0.04 -0.12 4 6 0.01 0.07 -0.01 0.03 0.03 -0.02 0.01 0.08 -0.01 5 6 0.06 -0.01 -0.02 0.00 0.02 0.01 0.02 0.02 -0.01 6 6 -0.06 -0.01 0.02 0.00 -0.02 0.01 -0.02 0.02 0.01 7 1 0.43 -0.28 -0.42 -0.35 0.16 0.31 -0.05 -0.01 -0.01 8 1 0.19 0.10 -0.09 0.16 0.05 -0.03 -0.43 -0.02 0.30 9 1 -0.41 -0.27 0.40 -0.37 -0.17 0.33 0.05 -0.01 0.01 10 1 -0.20 0.10 0.09 0.16 -0.04 -0.03 0.43 -0.02 -0.30 11 6 0.00 -0.02 0.01 -0.03 0.01 0.00 0.06 -0.03 0.05 12 1 0.00 -0.06 -0.01 0.08 -0.13 0.02 -0.07 -0.04 -0.07 13 6 0.00 -0.02 -0.01 -0.03 -0.02 0.00 -0.06 -0.03 -0.04 14 1 0.00 -0.04 0.01 0.05 0.12 -0.09 -0.01 -0.06 0.20 15 1 -0.01 -0.06 0.01 0.08 0.13 0.02 0.07 -0.04 0.07 16 1 0.00 -0.03 0.00 0.05 -0.12 -0.09 0.01 -0.06 -0.20 17 1 -0.01 -0.04 0.04 -0.28 0.06 0.28 0.31 -0.08 -0.18 18 1 0.02 -0.04 -0.05 -0.28 -0.06 0.28 -0.31 -0.08 0.18 19 6 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 -0.03 0.00 20 8 -0.03 0.01 -0.02 -0.01 0.00 0.00 0.00 0.01 0.00 21 8 0.03 0.01 0.02 -0.01 0.00 0.00 0.00 0.01 0.00 22 1 0.00 -0.08 0.00 -0.01 0.00 0.00 0.00 -0.03 0.00 23 1 0.00 -0.04 0.00 -0.02 0.00 0.00 0.00 -0.02 0.00 22 23 24 A A A Frequencies -- 945.8607 957.8823 978.2268 Red. masses -- 1.4045 1.4636 2.1225 Frc consts -- 0.7403 0.7912 1.1967 IR Inten -- 0.1631 1.4324 45.9780 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.05 0.01 -0.01 0.04 0.00 0.00 0.01 0.00 2 6 0.02 0.01 -0.06 0.10 -0.03 -0.07 -0.01 0.00 0.01 3 6 0.02 -0.01 -0.06 -0.10 -0.03 0.07 0.01 0.00 -0.01 4 6 -0.06 -0.05 0.01 0.01 0.04 0.00 0.00 0.01 0.00 5 6 -0.01 0.01 0.02 0.00 0.01 -0.01 -0.03 0.01 -0.03 6 6 -0.01 -0.01 0.02 0.00 0.01 0.01 0.03 0.01 0.03 7 1 0.13 -0.18 -0.19 -0.02 0.03 0.03 0.43 0.29 0.14 8 1 0.41 0.05 -0.32 -0.26 -0.02 0.14 -0.05 0.00 0.05 9 1 0.13 0.18 -0.19 0.02 0.03 -0.03 -0.43 0.29 -0.14 10 1 0.41 -0.05 -0.32 0.26 -0.02 -0.14 0.05 0.00 -0.05 11 6 0.03 -0.05 0.05 0.06 -0.01 -0.02 0.00 0.00 -0.01 12 1 -0.01 0.08 0.08 -0.13 -0.03 -0.18 -0.03 -0.02 -0.03 13 6 0.03 0.05 0.05 -0.06 -0.01 0.02 0.00 0.00 0.01 14 1 -0.02 -0.15 0.05 -0.03 -0.04 0.18 0.00 -0.02 0.00 15 1 -0.01 -0.08 0.08 0.13 -0.03 0.18 0.03 -0.02 0.03 16 1 -0.02 0.15 0.05 0.03 -0.04 -0.18 0.00 -0.02 0.00 17 1 -0.25 0.01 0.16 -0.40 0.01 0.38 0.03 -0.02 -0.04 18 1 -0.25 -0.01 0.16 0.40 0.01 -0.38 -0.03 -0.02 0.04 19 6 0.02 0.00 0.01 0.00 -0.01 0.00 0.00 0.23 0.00 20 8 -0.01 0.01 -0.01 0.01 0.00 0.01 -0.01 -0.13 0.01 21 8 -0.01 -0.01 -0.01 -0.01 0.00 -0.01 0.01 -0.13 -0.01 22 1 0.02 0.00 0.01 0.00 0.01 0.00 0.00 0.56 0.00 23 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.06 0.00 25 26 27 A A A Frequencies -- 986.9220 1001.0057 1008.2507 Red. masses -- 1.4889 2.3660 1.6367 Frc consts -- 0.8545 1.3968 0.9803 IR Inten -- 1.2125 10.6457 2.0298 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 -0.07 0.09 0.06 -0.07 -0.01 2 6 0.00 0.00 0.00 0.04 0.02 0.01 0.02 0.02 0.05 3 6 0.00 0.00 0.00 0.04 -0.02 0.01 -0.02 0.02 -0.05 4 6 0.00 0.00 0.00 -0.02 0.07 0.09 -0.06 -0.07 0.01 5 6 0.01 0.00 0.00 -0.01 0.01 0.03 -0.01 -0.01 0.00 6 6 0.01 0.00 0.00 -0.01 -0.01 0.03 0.01 -0.01 0.00 7 1 -0.01 -0.01 0.00 0.09 -0.26 -0.24 0.01 0.01 0.02 8 1 0.00 0.00 -0.01 0.33 0.11 0.25 0.28 0.02 -0.25 9 1 -0.01 0.01 0.00 0.09 0.26 -0.24 -0.01 0.02 -0.02 10 1 0.00 0.00 -0.01 0.33 -0.11 0.25 -0.28 0.02 0.25 11 6 0.00 0.00 0.00 -0.03 0.16 -0.13 0.13 0.01 0.04 12 1 0.01 -0.01 0.01 -0.04 0.24 -0.05 -0.15 0.12 -0.14 13 6 0.00 0.00 0.00 -0.03 -0.16 -0.13 -0.13 0.01 -0.04 14 1 0.00 -0.01 0.00 -0.03 0.13 -0.09 0.01 0.13 0.43 15 1 0.01 0.01 0.01 -0.04 -0.24 -0.05 0.15 0.12 0.14 16 1 0.00 0.01 0.00 -0.03 -0.13 -0.09 -0.01 0.13 -0.43 17 1 0.00 0.00 0.00 -0.01 0.13 0.14 0.15 0.20 0.07 18 1 0.00 0.00 0.00 -0.01 -0.13 0.14 -0.15 0.20 -0.07 19 6 -0.13 0.00 0.14 0.03 0.00 0.03 0.00 0.01 0.00 20 8 0.03 0.00 -0.04 -0.01 0.01 -0.02 0.00 0.00 0.00 21 8 0.03 0.00 -0.04 -0.01 -0.01 -0.02 0.00 0.00 0.00 22 1 -0.32 0.00 -0.62 0.02 0.00 0.00 0.00 0.01 0.00 23 1 0.66 0.00 0.18 0.06 0.00 0.03 0.00 0.01 0.00 28 29 30 A A A Frequencies -- 1029.7601 1045.1207 1052.9782 Red. masses -- 1.0700 1.8259 2.1232 Frc consts -- 0.6685 1.1751 1.3870 IR Inten -- 0.3713 41.2169 14.0636 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 0.02 0.00 -0.03 -0.08 -0.08 0.11 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 4 6 0.00 -0.01 -0.01 0.02 0.00 -0.03 0.08 -0.08 -0.11 5 6 0.01 0.00 0.02 0.00 0.03 -0.01 0.05 0.02 0.01 6 6 -0.01 0.00 -0.02 0.00 -0.03 -0.01 -0.05 0.01 -0.01 7 1 -0.07 -0.06 -0.05 -0.41 -0.40 -0.21 0.05 -0.01 -0.06 8 1 -0.01 -0.01 -0.01 -0.16 -0.03 0.01 -0.23 -0.12 0.05 9 1 0.07 -0.06 0.05 -0.41 0.40 -0.22 -0.05 -0.01 0.06 10 1 0.01 -0.01 0.01 -0.16 0.03 0.01 0.23 -0.12 -0.05 11 6 0.00 0.00 0.01 0.00 -0.02 0.02 -0.04 0.01 0.13 12 1 0.01 0.00 0.02 -0.01 -0.14 -0.06 0.18 0.13 0.32 13 6 0.00 0.00 -0.01 0.00 0.02 0.02 0.04 0.01 -0.13 14 1 0.01 0.02 0.00 0.02 0.03 0.03 0.08 0.26 0.04 15 1 -0.01 0.00 -0.02 -0.01 0.14 -0.06 -0.18 0.13 -0.32 16 1 -0.01 0.02 0.00 0.02 -0.03 0.03 -0.08 0.26 -0.04 17 1 0.00 0.02 0.01 0.02 -0.02 -0.03 0.08 0.30 0.21 18 1 0.00 0.02 -0.01 0.02 0.02 -0.03 -0.08 0.30 -0.21 19 6 0.00 -0.03 0.00 0.17 0.00 0.14 0.00 0.04 0.00 20 8 -0.02 0.02 0.02 -0.06 -0.05 -0.04 -0.02 -0.02 -0.02 21 8 0.02 0.02 -0.02 -0.06 0.05 -0.04 0.02 -0.02 0.02 22 1 0.00 0.62 0.00 0.14 0.00 0.13 0.00 -0.09 0.00 23 1 0.00 -0.77 0.00 0.16 0.00 0.11 0.00 0.05 0.00 31 32 33 A A A Frequencies -- 1068.6785 1086.3494 1108.8381 Red. masses -- 4.2522 3.3630 1.4943 Frc consts -- 2.8613 2.3384 1.0825 IR Inten -- 1.8288 30.9538 2.3791 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 -0.02 0.00 -0.03 -0.03 -0.01 0.07 -0.02 2 6 0.00 -0.01 0.00 0.01 0.01 0.01 -0.06 0.06 -0.04 3 6 0.00 -0.01 0.00 0.01 -0.01 0.01 -0.06 -0.06 -0.04 4 6 -0.02 0.03 0.02 0.00 0.03 -0.03 -0.01 -0.07 -0.02 5 6 0.16 -0.03 0.21 0.15 0.04 0.15 -0.03 0.00 -0.01 6 6 -0.16 -0.03 -0.21 0.15 -0.04 0.15 -0.03 0.00 -0.01 7 1 -0.48 0.09 0.10 -0.02 -0.38 -0.12 0.06 0.04 -0.01 8 1 0.04 0.04 -0.04 -0.17 0.00 -0.02 0.22 -0.05 0.27 9 1 0.48 0.09 -0.10 -0.02 0.38 -0.12 0.06 -0.04 -0.01 10 1 -0.04 0.04 0.04 -0.16 0.00 -0.02 0.22 0.05 0.27 11 6 0.02 0.00 -0.03 0.01 -0.01 0.01 0.05 0.05 0.04 12 1 -0.04 -0.03 -0.08 -0.02 -0.31 -0.18 -0.03 -0.28 -0.19 13 6 -0.02 0.00 0.03 0.01 0.01 0.01 0.05 -0.05 0.04 14 1 -0.02 -0.06 0.01 0.04 0.16 0.11 0.07 0.35 0.31 15 1 0.04 -0.03 0.08 -0.02 0.31 -0.18 -0.03 0.28 -0.19 16 1 0.02 -0.06 -0.01 0.04 -0.16 0.11 0.07 -0.35 0.31 17 1 -0.03 -0.08 -0.03 0.01 -0.01 0.00 -0.04 0.01 -0.09 18 1 0.03 -0.08 0.03 0.01 0.01 0.00 -0.04 -0.01 -0.09 19 6 0.00 0.22 0.00 -0.12 0.00 -0.11 0.00 0.00 0.00 20 8 -0.14 -0.05 -0.12 -0.07 0.17 -0.04 0.02 -0.02 0.01 21 8 0.14 -0.05 0.12 -0.07 -0.17 -0.04 0.02 0.02 0.01 22 1 0.00 -0.36 0.00 -0.12 0.00 -0.16 0.01 0.00 0.02 23 1 0.00 -0.22 0.00 -0.21 0.00 -0.10 0.03 0.00 0.01 34 35 36 A A A Frequencies -- 1142.5790 1143.5664 1168.6143 Red. masses -- 1.1135 1.4775 2.0578 Frc consts -- 0.8564 1.1384 1.6558 IR Inten -- 1.0342 15.3079 118.6620 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.02 0.05 0.06 -0.06 -0.01 -0.01 -0.02 2 6 0.00 0.00 0.00 -0.05 0.04 -0.02 0.02 -0.01 0.01 3 6 0.00 0.00 0.00 -0.05 -0.04 -0.02 0.02 0.01 0.01 4 6 0.01 0.00 -0.02 0.05 -0.06 -0.06 -0.01 0.01 -0.02 5 6 0.00 0.00 0.00 0.05 0.00 0.01 0.05 0.00 0.06 6 6 0.00 0.00 0.00 0.05 0.00 0.01 0.05 0.00 0.06 7 1 0.00 -0.02 -0.02 -0.16 -0.06 0.02 0.44 0.33 0.20 8 1 -0.05 0.00 -0.09 0.13 -0.07 0.36 0.03 0.02 0.02 9 1 0.00 -0.02 0.02 -0.16 0.06 0.02 0.44 -0.33 0.20 10 1 0.05 0.00 0.09 0.13 0.07 0.36 0.03 -0.02 0.02 11 6 0.06 0.00 -0.01 -0.01 0.04 0.05 0.01 0.03 0.01 12 1 0.01 0.50 0.19 0.11 0.33 0.29 -0.01 -0.04 -0.03 13 6 -0.07 0.00 0.01 -0.01 -0.04 0.05 0.01 -0.03 0.01 14 1 -0.07 -0.41 -0.13 -0.05 -0.22 -0.13 -0.01 -0.02 -0.02 15 1 -0.01 0.50 -0.19 0.11 -0.33 0.29 -0.01 0.04 -0.03 16 1 0.07 -0.41 0.13 -0.05 0.22 -0.13 -0.01 0.02 -0.02 17 1 -0.01 -0.02 -0.01 -0.06 -0.11 -0.12 -0.13 -0.30 -0.08 18 1 0.01 -0.02 0.01 -0.06 0.11 -0.12 -0.13 0.30 -0.08 19 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.11 0.00 0.09 20 8 0.00 0.00 0.00 -0.02 0.03 -0.01 -0.11 -0.04 -0.09 21 8 0.00 0.00 0.00 -0.02 -0.03 -0.01 -0.11 0.04 -0.09 22 1 0.00 0.01 0.00 -0.01 0.00 -0.03 0.03 0.00 -0.05 23 1 0.00 0.00 0.00 -0.04 0.00 -0.01 -0.04 0.00 0.03 37 38 39 A A A Frequencies -- 1173.5842 1189.6905 1192.1822 Red. masses -- 1.3213 1.0305 1.3216 Frc consts -- 1.0722 0.8593 1.1068 IR Inten -- 54.9641 0.2396 0.7279 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.01 0.02 0.01 0.01 0.00 0.00 0.00 2 6 -0.04 0.04 -0.02 0.00 -0.01 0.01 0.00 0.00 0.00 3 6 -0.04 -0.04 -0.02 0.00 -0.01 -0.01 0.00 0.00 0.00 4 6 0.02 -0.03 0.01 -0.02 0.01 -0.01 0.00 0.00 0.00 5 6 0.03 -0.01 0.02 0.00 0.00 0.00 0.05 -0.06 0.04 6 6 0.03 0.01 0.02 0.00 0.00 0.00 -0.05 -0.06 -0.04 7 1 0.10 0.10 0.08 0.01 -0.01 -0.01 0.38 0.39 0.22 8 1 0.00 -0.04 0.04 -0.30 0.01 -0.49 -0.01 0.00 -0.02 9 1 0.10 -0.10 0.08 -0.01 -0.01 0.01 -0.38 0.39 -0.22 10 1 0.00 0.04 0.04 0.30 0.01 0.49 0.01 0.00 0.02 11 6 -0.01 -0.05 -0.01 -0.01 0.01 0.01 0.00 0.00 0.00 12 1 0.03 0.06 0.07 0.00 0.05 0.03 0.02 0.01 0.01 13 6 -0.01 0.05 -0.01 0.01 0.01 -0.01 0.00 0.00 0.00 14 1 0.00 0.01 0.02 0.04 0.18 0.06 -0.01 -0.01 0.00 15 1 0.03 -0.06 0.07 0.00 0.05 -0.03 -0.02 0.01 -0.01 16 1 0.00 -0.01 0.02 -0.04 0.18 -0.06 0.01 -0.01 0.00 17 1 0.25 0.60 0.17 -0.13 -0.31 -0.11 0.00 0.00 0.00 18 1 0.25 -0.60 0.17 0.13 -0.31 0.11 0.00 0.00 0.00 19 6 0.03 0.00 0.03 0.00 0.00 0.00 0.00 -0.03 0.00 20 8 -0.04 -0.01 -0.03 0.00 0.00 0.00 0.03 0.05 0.03 21 8 -0.04 0.01 -0.03 0.00 0.00 0.00 -0.03 0.05 -0.03 22 1 0.01 0.00 -0.03 0.00 0.01 0.00 0.00 -0.38 0.00 23 1 -0.02 0.00 0.01 0.00 0.02 0.00 0.00 -0.38 0.00 40 41 42 A A A Frequencies -- 1201.3528 1271.8258 1282.0639 Red. masses -- 1.0819 1.1163 1.3962 Frc consts -- 0.9200 1.0638 1.3522 IR Inten -- 8.0418 15.4827 2.9276 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 0.00 0.00 0.00 -0.01 0.03 -0.02 2 6 -0.01 -0.03 -0.02 0.00 0.00 0.00 0.01 0.00 0.01 3 6 -0.01 0.03 -0.02 0.00 0.00 0.00 0.01 0.00 0.01 4 6 0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.03 -0.02 5 6 0.02 -0.01 0.00 0.00 0.00 0.00 -0.02 0.01 -0.01 6 6 0.02 0.01 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.01 7 1 -0.06 0.01 0.02 0.00 0.00 0.00 -0.01 -0.01 -0.01 8 1 -0.14 0.00 -0.28 -0.02 0.00 -0.04 -0.08 -0.01 -0.20 9 1 -0.06 -0.01 0.02 0.00 0.00 0.00 -0.01 0.01 -0.01 10 1 -0.14 0.00 -0.28 0.02 0.00 0.04 -0.08 0.01 -0.20 11 6 0.00 0.04 -0.01 -0.02 0.03 -0.06 0.00 0.12 0.01 12 1 0.11 0.32 0.23 0.38 -0.18 0.23 0.23 -0.24 0.08 13 6 0.00 -0.04 -0.01 0.02 0.03 0.06 0.00 -0.12 0.01 14 1 0.04 0.37 0.29 -0.24 -0.19 0.41 -0.19 -0.29 0.17 15 1 0.11 -0.32 0.23 -0.38 -0.18 -0.23 0.23 0.24 0.07 16 1 0.04 -0.37 0.29 0.24 -0.19 -0.41 -0.19 0.29 0.17 17 1 -0.02 -0.05 -0.03 0.00 0.00 0.00 0.06 0.11 0.04 18 1 -0.02 0.05 -0.03 0.00 0.00 0.00 0.06 -0.11 0.04 19 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.04 0.00 0.03 20 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 21 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 22 1 0.00 0.00 0.01 0.00 0.06 0.00 -0.10 0.00 -0.38 23 1 0.01 0.00 0.00 0.00 0.06 0.00 -0.39 0.00 -0.03 43 44 45 A A A Frequencies -- 1284.7712 1287.6827 1301.6400 Red. masses -- 1.5380 1.1842 1.5576 Frc consts -- 1.4957 1.1569 1.5549 IR Inten -- 5.1013 36.5276 5.4405 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.04 0.00 -0.02 0.02 0.01 -0.01 0.02 2 6 0.01 0.01 0.01 0.00 0.00 0.00 0.01 0.02 0.01 3 6 0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 0.02 -0.01 4 6 -0.01 -0.03 -0.04 0.00 0.02 0.02 -0.01 -0.01 -0.02 5 6 0.01 0.01 0.01 0.01 0.00 0.01 -0.06 0.05 -0.05 6 6 0.01 -0.01 0.01 0.01 0.00 0.01 0.06 0.05 0.05 7 1 0.03 0.01 0.02 0.02 0.01 0.01 -0.11 -0.15 -0.09 8 1 -0.11 -0.02 -0.23 0.05 0.01 0.12 0.05 -0.01 0.09 9 1 0.03 -0.01 0.02 0.02 -0.01 0.01 0.11 -0.15 0.09 10 1 -0.11 0.02 -0.23 0.05 -0.01 0.12 -0.05 -0.01 -0.09 11 6 0.01 0.12 0.06 -0.02 -0.04 -0.07 0.00 -0.01 0.00 12 1 -0.07 -0.03 -0.08 0.30 -0.18 0.18 0.05 0.02 0.05 13 6 0.01 -0.12 0.06 -0.02 0.04 -0.07 0.00 -0.01 0.00 14 1 0.00 -0.09 -0.16 -0.19 -0.18 0.34 -0.02 0.02 0.09 15 1 -0.07 0.03 -0.08 0.30 0.18 0.18 -0.05 0.02 -0.05 16 1 0.00 0.09 -0.16 -0.19 0.18 0.34 0.02 0.02 -0.09 17 1 0.07 0.14 0.05 -0.03 -0.06 -0.02 -0.06 -0.13 -0.05 18 1 0.07 -0.14 0.05 -0.03 0.06 -0.02 0.06 -0.13 0.05 19 6 -0.06 0.00 -0.05 -0.03 0.00 -0.03 0.00 0.14 0.00 20 8 -0.01 -0.01 -0.01 -0.01 0.00 -0.01 0.05 -0.04 0.03 21 8 -0.01 0.01 -0.01 -0.01 0.00 -0.01 -0.05 -0.04 -0.03 22 1 0.15 0.00 0.56 0.10 0.00 0.35 0.00 -0.64 0.00 23 1 0.58 0.00 0.04 0.36 0.00 0.02 0.00 -0.61 0.00 46 47 48 A A A Frequencies -- 1305.0275 1346.7332 1384.7735 Red. masses -- 1.3364 1.8657 4.6627 Frc consts -- 1.3410 1.9936 5.2680 IR Inten -- 0.2863 20.1907 28.2851 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 -0.07 0.03 -0.05 0.07 -0.01 -0.08 -0.15 2 6 -0.03 -0.06 -0.02 0.01 0.03 0.00 0.07 0.16 0.06 3 6 0.03 -0.06 0.02 -0.01 0.03 0.00 0.07 -0.16 0.06 4 6 0.04 0.02 0.07 -0.03 -0.05 -0.07 -0.01 0.08 -0.15 5 6 -0.02 0.01 -0.01 0.00 0.00 0.00 -0.10 0.30 0.02 6 6 0.02 0.01 0.01 0.00 0.00 0.00 -0.10 -0.30 0.02 7 1 -0.04 -0.04 -0.02 0.01 0.00 -0.01 0.38 -0.11 0.02 8 1 -0.21 0.01 -0.33 0.02 -0.03 -0.01 -0.19 0.02 0.08 9 1 0.04 -0.04 0.02 -0.01 0.00 0.01 0.38 0.11 0.02 10 1 0.21 0.01 0.33 -0.02 -0.03 0.01 -0.19 -0.02 0.08 11 6 -0.01 0.04 0.00 0.04 0.11 0.13 -0.01 -0.03 0.03 12 1 -0.03 -0.16 -0.10 -0.01 -0.39 -0.19 0.09 0.22 0.21 13 6 0.01 0.04 0.00 -0.04 0.11 -0.13 -0.01 0.03 0.03 14 1 -0.03 -0.16 -0.13 -0.09 -0.42 -0.17 0.01 0.13 0.12 15 1 0.03 -0.16 0.10 0.01 -0.39 0.19 0.09 -0.22 0.21 16 1 0.03 -0.16 0.13 0.09 -0.42 0.17 0.01 -0.13 0.12 17 1 0.20 0.41 0.15 -0.10 -0.20 -0.07 -0.02 0.06 0.07 18 1 -0.20 0.41 -0.15 0.10 -0.20 0.07 -0.02 -0.06 0.07 19 6 0.00 0.03 0.00 0.00 0.00 0.00 -0.02 0.00 -0.02 20 8 0.01 -0.01 0.01 0.00 0.00 0.00 0.03 -0.03 0.01 21 8 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.03 0.03 0.01 22 1 0.00 -0.16 0.00 0.00 0.01 0.00 -0.03 0.00 -0.03 23 1 0.00 -0.15 0.00 0.00 0.00 0.00 -0.03 0.00 -0.02 49 50 51 A A A Frequencies -- 1443.8258 1549.3793 1598.3259 Red. masses -- 3.5460 8.6812 7.9383 Frc consts -- 4.3553 12.2785 11.9484 IR Inten -- 2.2818 20.7836 6.8982 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.01 0.18 0.12 0.13 0.16 0.24 0.15 0.28 2 6 -0.07 0.23 -0.07 -0.14 -0.35 -0.11 -0.26 -0.19 -0.23 3 6 -0.07 -0.23 -0.07 -0.14 0.35 -0.11 0.26 -0.19 0.23 4 6 0.14 -0.01 0.18 0.12 -0.13 0.16 -0.24 0.15 -0.28 5 6 0.00 0.03 0.00 0.01 0.37 -0.02 -0.01 -0.01 0.01 6 6 0.00 -0.03 0.00 0.01 -0.37 -0.02 0.01 -0.01 -0.01 7 1 0.04 0.00 0.01 0.16 -0.09 0.22 0.00 0.01 0.02 8 1 -0.27 -0.06 -0.35 0.07 -0.09 0.09 0.03 0.15 0.10 9 1 0.04 0.00 0.01 0.16 0.09 0.22 0.00 0.01 -0.02 10 1 -0.27 0.06 -0.35 0.07 0.09 0.09 -0.03 0.15 -0.10 11 6 -0.02 0.01 -0.04 0.00 0.02 -0.02 0.02 -0.01 0.05 12 1 -0.03 -0.08 -0.07 -0.04 -0.10 -0.09 0.04 0.05 0.05 13 6 -0.02 -0.01 -0.04 0.00 -0.02 -0.02 -0.02 -0.01 -0.05 14 1 -0.01 -0.13 -0.15 0.01 -0.10 -0.11 -0.02 0.10 0.16 15 1 -0.03 0.08 -0.07 -0.04 0.10 -0.09 -0.04 0.05 -0.05 16 1 -0.01 0.13 -0.15 0.01 0.10 -0.11 0.02 0.10 -0.16 17 1 -0.23 -0.19 -0.20 0.02 -0.04 -0.06 0.06 0.32 0.00 18 1 -0.23 0.19 -0.20 0.02 0.04 -0.06 -0.06 0.32 0.00 19 6 0.00 0.00 0.00 -0.02 0.00 -0.02 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 -0.02 0.00 0.01 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.02 0.00 -0.01 0.00 0.00 22 1 0.00 0.00 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 -0.01 0.00 52 53 54 A A A Frequencies -- 2651.0628 2657.0468 2673.2253 Red. masses -- 1.0787 1.0953 1.0897 Frc consts -- 4.4668 4.5559 4.5880 IR Inten -- 0.1841 25.9077 76.3100 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 11 6 -0.05 0.00 0.01 0.00 0.00 0.00 -0.06 0.00 0.02 12 1 0.31 0.17 -0.36 0.01 0.00 -0.01 0.30 0.18 -0.36 13 6 0.05 0.00 -0.01 0.00 0.00 0.00 -0.06 0.00 0.02 14 1 0.43 -0.18 0.16 0.02 -0.01 0.01 0.43 -0.18 0.16 15 1 -0.31 0.18 0.36 0.01 0.00 -0.01 0.30 -0.18 -0.36 16 1 -0.43 -0.18 -0.16 0.02 0.01 0.01 0.43 0.18 0.16 17 1 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 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.05 0.00 -0.07 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 -0.64 0.00 0.17 0.05 0.00 -0.01 23 1 0.00 0.00 0.00 -0.05 0.00 0.74 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 2697.1541 2732.6521 2733.9119 Red. masses -- 1.0403 1.0531 1.0457 Frc consts -- 4.4588 4.6335 4.6051 IR Inten -- 30.3678 9.0430 43.2457 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 -0.01 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 -0.01 -0.01 0.00 -0.01 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 -0.01 0.02 0.01 -0.01 0.01 0.00 0.00 0.00 8 1 0.00 0.00 0.00 -0.02 0.13 0.01 -0.02 0.12 0.01 9 1 0.01 0.01 0.02 -0.01 -0.01 -0.01 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.02 0.13 -0.01 -0.02 -0.12 0.01 11 6 0.00 0.00 0.00 -0.01 0.03 -0.03 -0.01 0.02 -0.03 12 1 -0.02 -0.01 0.02 -0.32 -0.16 0.33 -0.32 -0.15 0.33 13 6 0.00 0.00 0.00 0.01 0.03 0.03 -0.01 -0.02 -0.03 14 1 -0.01 0.00 0.00 0.45 -0.17 0.13 0.45 -0.17 0.13 15 1 -0.02 0.01 0.02 0.32 -0.16 -0.33 -0.32 0.15 0.33 16 1 -0.01 0.00 0.00 -0.45 -0.17 -0.13 0.45 0.17 0.13 17 1 0.00 0.00 0.00 0.01 -0.01 0.01 0.01 0.00 0.01 18 1 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.01 0.00 0.01 19 6 -0.04 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.70 0.00 -0.23 0.00 0.00 0.00 -0.01 0.00 0.00 23 1 -0.09 0.00 0.66 0.00 0.00 0.00 0.00 0.00 -0.02 58 59 60 A A A Frequencies -- 2737.3241 2741.4498 2747.5157 Red. masses -- 1.0702 1.0715 1.0746 Frc consts -- 4.7246 4.7445 4.7794 IR Inten -- 32.1961 38.6702 176.3285 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 0.00 0.01 0.05 0.00 0.00 0.02 0.00 2 6 -0.01 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 3 6 0.01 0.00 0.01 0.01 0.00 0.01 0.00 0.00 0.00 4 6 0.01 -0.05 0.00 0.01 -0.05 0.00 0.00 0.02 0.00 5 6 0.00 0.01 0.01 0.00 0.01 0.01 0.01 0.04 0.03 6 6 0.00 0.01 -0.01 0.00 -0.01 0.01 -0.01 0.04 -0.03 7 1 0.06 -0.16 0.17 -0.05 0.12 -0.13 0.17 -0.44 0.46 8 1 -0.10 0.62 0.05 -0.10 0.64 0.06 0.04 -0.23 -0.02 9 1 -0.06 -0.16 -0.17 -0.05 -0.12 -0.13 -0.17 -0.44 -0.47 10 1 0.10 0.62 -0.05 -0.10 -0.65 0.06 -0.04 -0.23 0.02 11 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 12 1 0.06 0.03 -0.06 0.05 0.02 -0.05 -0.01 0.00 0.01 13 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 14 1 -0.09 0.03 -0.03 -0.09 0.03 -0.03 0.02 -0.01 0.01 15 1 -0.06 0.03 0.06 0.05 -0.02 -0.05 0.01 0.00 -0.01 16 1 0.09 0.03 0.03 -0.09 -0.03 -0.03 -0.02 -0.01 -0.01 17 1 0.08 -0.07 0.09 -0.07 0.07 -0.09 -0.04 0.03 -0.04 18 1 -0.08 -0.07 -0.09 -0.07 -0.06 -0.08 0.04 0.03 0.04 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 2752.6222 2759.1069 2770.1341 Red. masses -- 1.0806 1.0699 1.0777 Frc consts -- 4.8238 4.7988 4.8727 IR Inten -- 80.5716 75.1740 144.5026 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 2 6 0.01 0.00 0.01 -0.03 0.03 -0.03 -0.03 0.02 -0.04 3 6 0.01 0.00 0.01 0.03 0.03 0.03 -0.03 -0.02 -0.04 4 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 5 6 -0.01 -0.04 -0.04 0.00 0.00 0.00 0.00 -0.01 -0.01 6 6 -0.01 0.04 -0.04 0.00 0.00 0.00 0.00 0.01 -0.01 7 1 0.17 -0.44 0.47 0.00 -0.01 0.01 0.04 -0.09 0.10 8 1 -0.02 0.15 0.01 0.03 -0.15 -0.01 -0.03 0.16 0.01 9 1 0.17 0.44 0.47 0.00 -0.01 -0.01 0.04 0.09 0.10 10 1 -0.02 -0.15 0.01 -0.03 -0.15 0.01 -0.03 -0.16 0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.01 0.01 -0.01 0.00 0.00 0.00 0.02 0.01 -0.02 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.02 0.01 -0.01 0.01 0.00 0.00 -0.03 0.01 -0.01 15 1 0.01 -0.01 -0.01 0.00 0.00 0.00 0.02 -0.01 -0.02 16 1 -0.02 -0.01 -0.01 -0.01 0.00 0.00 -0.03 -0.01 -0.01 17 1 -0.10 0.09 -0.12 0.38 -0.34 0.46 0.37 -0.34 0.44 18 1 -0.10 -0.09 -0.12 -0.38 -0.34 -0.46 0.37 0.34 0.44 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.02 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 23 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 ------------------- - 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 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 949.847091643.942411763.83412 X 0.99984 0.00000 0.01798 Y 0.00000 1.00000 0.00005 Z -0.01798 -0.00005 0.99984 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09119 0.05269 0.04911 Rotational constants (GHZ): 1.90003 1.09781 1.02319 1 imaginary frequencies ignored. Zero-point vibrational energy 469170.8 (Joules/Mol) 112.13452 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 130.56 160.83 239.54 299.05 308.63 (Kelvin) 326.33 371.85 514.82 651.08 745.08 803.10 822.75 1001.85 1108.61 1110.81 1140.17 1193.40 1235.78 1238.28 1342.82 1360.88 1378.18 1407.45 1419.96 1440.22 1450.65 1481.59 1503.69 1515.00 1537.59 1563.01 1595.37 1643.91 1645.33 1681.37 1688.52 1711.70 1715.28 1728.48 1829.87 1844.60 1848.50 1852.69 1872.77 1877.64 1937.65 1992.38 2077.34 2229.21 2299.63 3814.28 3822.89 3846.17 3880.60 3931.67 3933.48 3938.39 3944.33 3953.06 3960.40 3969.73 3985.60 Zero-point correction= 0.178698 (Hartree/Particle) Thermal correction to Energy= 0.188135 Thermal correction to Enthalpy= 0.189079 Thermal correction to Gibbs Free Energy= 0.144336 Sum of electronic and zero-point Energies= 0.173265 Sum of electronic and thermal Energies= 0.182702 Sum of electronic and thermal Enthalpies= 0.183646 Sum of electronic and thermal Free Energies= 0.138903 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 118.057 37.563 94.169 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.400 Vibrational 116.279 31.602 23.801 Vibration 1 0.602 1.956 3.644 Vibration 2 0.607 1.940 3.238 Vibration 3 0.624 1.884 2.475 Vibration 4 0.641 1.829 2.062 Vibration 5 0.644 1.819 2.005 Vibration 6 0.650 1.800 1.904 Vibration 7 0.667 1.748 1.672 Vibration 8 0.733 1.559 1.132 Vibration 9 0.811 1.355 0.788 Vibration 10 0.873 1.210 0.615 Vibration 11 0.914 1.122 0.527 Vibration 12 0.928 1.092 0.501 Q Log10(Q) Ln(Q) Total Bot 0.407403D-66 -66.389976 -152.868569 Total V=0 0.638409D+16 15.805099 36.392585 Vib (Bot) 0.930249D-80 -80.031401 -184.279110 Vib (Bot) 1 0.226556D+01 0.355175 0.817820 Vib (Bot) 2 0.183150D+01 0.262807 0.605136 Vib (Bot) 3 0.121182D+01 0.083438 0.192122 Vib (Bot) 4 0.956405D+00 -0.019358 -0.044574 Vib (Bot) 5 0.924224D+00 -0.034223 -0.078800 Vib (Bot) 6 0.869576D+00 -0.060692 -0.139749 Vib (Bot) 7 0.752094D+00 -0.123728 -0.284894 Vib (Bot) 8 0.512982D+00 -0.289897 -0.667514 Vib (Bot) 9 0.378181D+00 -0.422300 -0.972381 Vib (Bot) 10 0.312305D+00 -0.505420 -1.163774 Vib (Bot) 11 0.278938D+00 -0.554492 -1.276766 Vib (Bot) 12 0.268652D+00 -0.570811 -1.314340 Vib (V=0) 0.145772D+03 2.163674 4.982043 Vib (V=0) 1 0.282007D+01 0.450260 1.036763 Vib (V=0) 2 0.239852D+01 0.379944 0.874854 Vib (V=0) 3 0.181092D+01 0.257899 0.593833 Vib (V=0) 4 0.157922D+01 0.198442 0.456930 Vib (V=0) 5 0.155080D+01 0.190557 0.438774 Vib (V=0) 6 0.150308D+01 0.176981 0.407514 Vib (V=0) 7 0.140313D+01 0.147098 0.338706 Vib (V=0) 8 0.121635D+01 0.085057 0.195851 Vib (V=0) 9 0.112691D+01 0.051891 0.119483 Vib (V=0) 10 0.108952D+01 0.037235 0.085738 Vib (V=0) 11 0.107254D+01 0.030415 0.070033 Vib (V=0) 12 0.106760D+01 0.028410 0.065416 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.594081D+06 5.773845 13.294770 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009373 0.000000573 -0.000000958 2 6 -0.000003411 -0.000004543 -0.000003555 3 6 -0.000002306 0.000003351 -0.000001845 4 6 0.000003909 -0.000000945 0.000000380 5 6 -0.000001770 -0.000006691 0.000001454 6 6 -0.000005465 0.000006512 0.000003199 7 1 -0.000000252 0.000000298 -0.000000955 8 1 -0.000000155 -0.000000058 0.000000017 9 1 0.000000645 0.000000050 -0.000000650 10 1 -0.000000774 0.000000667 0.000000458 11 6 -0.000000566 -0.000000055 0.000000395 12 1 0.000000028 0.000000035 0.000000156 13 6 -0.000000369 0.000000278 0.000000944 14 1 0.000000033 -0.000000030 -0.000000003 15 1 0.000000113 -0.000000068 0.000000129 16 1 -0.000000132 0.000000159 -0.000000030 17 1 -0.000000378 0.000000042 0.000000299 18 1 -0.000000313 -0.000000067 0.000000229 19 6 0.000000328 0.000000138 0.000000339 20 8 -0.000000086 0.000000180 -0.000000533 21 8 0.000001520 0.000000348 0.000000605 22 1 0.000000033 -0.000000005 0.000000019 23 1 -0.000000004 -0.000000171 -0.000000092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009373 RMS 0.000002125 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000005543 RMS 0.000000781 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 --- -0.09984 0.00096 0.00137 0.00156 0.00276 Eigenvalues --- 0.00642 0.01074 0.01211 0.01238 0.01544 Eigenvalues --- 0.01722 0.01739 0.01783 0.02235 0.02242 Eigenvalues --- 0.02449 0.02455 0.02702 0.02983 0.03118 Eigenvalues --- 0.03182 0.03705 0.03859 0.03949 0.04551 Eigenvalues --- 0.04591 0.04626 0.04840 0.05331 0.05375 Eigenvalues --- 0.06062 0.06232 0.06422 0.07569 0.09322 Eigenvalues --- 0.10198 0.10241 0.10605 0.12985 0.15255 Eigenvalues --- 0.18455 0.20154 0.22597 0.22809 0.23486 Eigenvalues --- 0.24132 0.24921 0.26028 0.26082 0.26379 Eigenvalues --- 0.26565 0.26634 0.27614 0.28282 0.29315 Eigenvalues --- 0.30181 0.32430 0.32622 0.34101 0.40547 Eigenvalues --- 0.48185 0.48691 0.58002 Eigenvectors required to have negative eigenvalues: R9 R2 R12 R5 R7 1 0.57756 0.57739 -0.16468 0.16173 -0.14559 R1 D58 D60 D64 D67 1 -0.14555 -0.14386 0.14385 0.11833 -0.11828 Angle between quadratic step and forces= 83.82 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005666 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62795 0.00001 0.00000 0.00002 0.00002 2.62797 R2 4.05285 0.00000 0.00000 -0.00036 -0.00036 4.05249 R3 2.05900 0.00000 0.00000 0.00001 0.00001 2.05901 R4 2.84862 0.00000 0.00000 0.00001 0.00001 2.84863 R5 2.65757 0.00000 0.00000 0.00000 0.00000 2.65757 R6 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R7 2.62800 0.00000 0.00000 -0.00002 -0.00002 2.62797 R8 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R9 4.05206 0.00000 0.00000 0.00043 0.00043 4.05249 R10 2.05901 0.00000 0.00000 -0.00001 -0.00001 2.05901 R11 2.84865 0.00000 0.00000 -0.00001 -0.00001 2.84863 R12 2.64724 0.00000 0.00000 0.00000 0.00000 2.64724 R13 2.02850 0.00000 0.00000 -0.00001 -0.00001 2.02848 R14 2.66905 0.00000 0.00000 -0.00004 -0.00004 2.66901 R15 2.02847 0.00000 0.00000 0.00002 0.00002 2.02848 R16 2.66898 0.00000 0.00000 0.00003 0.00003 2.66901 R17 2.09784 0.00000 0.00000 0.00000 0.00000 2.09784 R18 2.91200 0.00000 0.00000 0.00000 0.00000 2.91200 R19 2.09494 0.00000 0.00000 0.00000 0.00000 2.09494 R20 2.09784 0.00000 0.00000 0.00000 0.00000 2.09784 R21 2.09494 0.00000 0.00000 0.00000 0.00000 2.09494 R22 4.29191 0.00000 0.00000 0.00002 0.00002 4.29193 R23 4.29195 0.00000 0.00000 -0.00001 -0.00001 4.29193 R24 2.74457 0.00000 0.00000 0.00001 0.00001 2.74458 R25 2.74459 0.00000 0.00000 -0.00001 -0.00001 2.74458 R26 2.07528 0.00000 0.00000 0.00000 0.00000 2.07528 R27 2.07410 0.00000 0.00000 0.00000 0.00000 2.07410 A1 1.66895 0.00000 0.00000 0.00007 0.00007 1.66902 A2 2.10637 0.00000 0.00000 -0.00001 -0.00001 2.10636 A3 2.09768 0.00000 0.00000 -0.00003 -0.00003 2.09765 A4 1.71091 0.00000 0.00000 -0.00001 -0.00001 1.71090 A5 1.69703 0.00000 0.00000 0.00008 0.00008 1.69711 A6 2.00370 0.00000 0.00000 -0.00001 -0.00001 2.00368 A7 2.05850 0.00000 0.00000 -0.00001 -0.00001 2.05849 A8 2.11454 0.00000 0.00000 0.00000 0.00000 2.11454 A9 2.09698 0.00000 0.00000 0.00001 0.00001 2.09698 A10 2.05848 0.00000 0.00000 0.00001 0.00001 2.05849 A11 2.09699 0.00000 0.00000 -0.00001 -0.00001 2.09698 A12 2.11454 0.00000 0.00000 0.00000 0.00000 2.11454 A13 1.66909 0.00000 0.00000 -0.00008 -0.00008 1.66902 A14 2.10635 0.00000 0.00000 0.00001 0.00001 2.10636 A15 2.09761 0.00000 0.00000 0.00004 0.00004 2.09765 A16 1.71089 0.00000 0.00000 0.00002 0.00002 1.71090 A17 1.69720 0.00000 0.00000 -0.00010 -0.00010 1.69711 A18 2.00367 0.00000 0.00000 0.00001 0.00001 2.00368 A19 1.88095 0.00000 0.00000 -0.00006 -0.00006 1.88089 A20 1.53303 0.00000 0.00000 -0.00013 -0.00013 1.53290 A21 1.79127 0.00000 0.00000 -0.00001 -0.00001 1.79125 A22 2.30111 0.00000 0.00000 0.00006 0.00006 2.30118 A23 1.90596 0.00000 0.00000 0.00002 0.00002 1.90598 A24 1.94092 0.00000 0.00000 0.00003 0.00003 1.94096 A25 1.88084 0.00000 0.00000 0.00005 0.00005 1.88089 A26 1.53279 0.00000 0.00000 0.00010 0.00010 1.53290 A27 1.79124 0.00000 0.00000 0.00002 0.00002 1.79125 A28 2.30123 0.00000 0.00000 -0.00005 -0.00005 2.30118 A29 1.90601 0.00000 0.00000 -0.00002 -0.00002 1.90598 A30 1.94098 0.00000 0.00000 -0.00003 -0.00003 1.94096 A31 1.88375 0.00000 0.00000 0.00001 0.00001 1.88375 A32 1.96886 0.00000 0.00000 0.00000 0.00000 1.96886 A33 1.91820 0.00000 0.00000 0.00000 0.00000 1.91820 A34 1.91228 0.00000 0.00000 0.00000 0.00000 1.91228 A35 1.84595 0.00000 0.00000 0.00000 0.00000 1.84595 A36 1.93016 0.00000 0.00000 0.00000 0.00000 1.93016 A37 1.96886 0.00000 0.00000 0.00000 0.00000 1.96886 A38 1.88376 0.00000 0.00000 -0.00001 -0.00001 1.88375 A39 1.91819 0.00000 0.00000 0.00000 0.00000 1.91820 A40 1.91228 0.00000 0.00000 0.00000 0.00000 1.91228 A41 1.93015 0.00000 0.00000 0.00000 0.00000 1.93016 A42 1.84595 0.00000 0.00000 0.00000 0.00000 1.84595 A43 2.14658 0.00000 0.00000 0.00002 0.00002 2.14660 A44 2.14661 0.00000 0.00000 -0.00001 -0.00001 2.14660 A45 1.86179 0.00000 0.00000 0.00000 0.00000 1.86179 A46 1.88855 0.00000 0.00000 0.00000 0.00000 1.88855 A47 1.89788 0.00000 0.00000 -0.00001 -0.00001 1.89787 A48 1.88854 0.00000 0.00000 0.00000 0.00000 1.88855 A49 1.89787 0.00000 0.00000 0.00001 0.00001 1.89787 A50 2.02283 0.00000 0.00000 0.00000 0.00000 2.02283 A51 1.87452 0.00000 0.00000 0.00000 0.00000 1.87452 A52 1.87452 0.00000 0.00000 0.00000 0.00000 1.87452 A53 1.07246 0.00000 0.00000 0.00000 0.00000 1.07246 A54 1.81213 0.00000 0.00000 0.00000 0.00000 1.81213 A55 1.81212 0.00000 0.00000 0.00001 0.00001 1.81213 D1 1.15991 0.00000 0.00000 0.00007 0.00007 1.15998 D2 -1.80825 0.00000 0.00000 0.00007 0.00007 -1.80818 D3 2.95418 0.00000 0.00000 0.00010 0.00010 2.95427 D4 -0.01399 0.00000 0.00000 0.00010 0.00010 -0.01389 D5 -0.61596 0.00000 0.00000 -0.00007 -0.00007 -0.61602 D6 2.69906 0.00000 0.00000 -0.00006 -0.00006 2.69900 D7 -1.01688 0.00000 0.00000 0.00000 0.00000 -1.01688 D8 1.31391 0.00000 0.00000 -0.00001 -0.00001 1.31391 D9 -3.02751 0.00000 0.00000 -0.00001 -0.00001 -3.02752 D10 3.13482 0.00000 0.00000 0.00000 0.00000 3.13482 D11 -0.81757 0.00000 0.00000 0.00000 0.00000 -0.81757 D12 1.12419 0.00000 0.00000 -0.00001 -0.00001 1.12418 D13 1.10290 0.00000 0.00000 -0.00001 -0.00001 1.10290 D14 -2.84949 0.00000 0.00000 -0.00001 -0.00001 -2.84949 D15 -0.90773 0.00000 0.00000 -0.00001 -0.00001 -0.90774 D16 0.58671 0.00000 0.00000 0.00012 0.00012 0.58683 D17 -1.52850 0.00000 0.00000 0.00012 0.00012 -1.52837 D18 2.74948 0.00000 0.00000 0.00012 0.00012 2.74961 D19 -1.17332 0.00000 0.00000 -0.00001 -0.00001 -1.17332 D20 2.99466 0.00000 0.00000 0.00000 0.00000 2.99466 D21 0.98946 0.00000 0.00000 0.00000 0.00000 0.98945 D22 -2.95950 0.00000 0.00000 -0.00004 -0.00004 -2.95954 D23 1.20847 0.00000 0.00000 -0.00003 -0.00003 1.20844 D24 -0.79673 0.00000 0.00000 -0.00003 -0.00003 -0.79676 D25 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D26 -2.97001 0.00000 0.00000 0.00004 0.00004 -2.96997 D27 2.96992 0.00000 0.00000 0.00005 0.00005 2.96997 D28 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D29 -1.16004 0.00000 0.00000 0.00006 0.00006 -1.15998 D30 -2.95436 0.00000 0.00000 0.00009 0.00009 -2.95427 D31 0.61611 0.00000 0.00000 -0.00009 -0.00009 0.61602 D32 1.80811 0.00000 0.00000 0.00008 0.00008 1.80818 D33 0.01378 0.00000 0.00000 0.00010 0.00010 0.01389 D34 -2.69893 0.00000 0.00000 -0.00007 -0.00007 -2.69900 D35 1.01689 0.00000 0.00000 0.00000 0.00000 1.01688 D36 -1.31391 0.00000 0.00000 0.00000 0.00000 -1.31391 D37 3.02753 0.00000 0.00000 -0.00001 -0.00001 3.02752 D38 -3.13481 0.00000 0.00000 0.00000 0.00000 -3.13482 D39 0.81758 0.00000 0.00000 0.00000 0.00000 0.81757 D40 -1.12417 0.00000 0.00000 -0.00001 -0.00001 -1.12418 D41 -1.10289 0.00000 0.00000 -0.00001 -0.00001 -1.10290 D42 2.84950 0.00000 0.00000 -0.00001 -0.00001 2.84949 D43 0.90775 0.00000 0.00000 -0.00001 -0.00001 0.90774 D44 1.52823 0.00000 0.00000 0.00015 0.00015 1.52837 D45 -0.58697 0.00000 0.00000 0.00014 0.00014 -0.58683 D46 -2.74975 0.00000 0.00000 0.00015 0.00015 -2.74961 D47 -2.99467 0.00000 0.00000 0.00001 0.00001 -2.99466 D48 1.17332 0.00000 0.00000 0.00000 0.00000 1.17332 D49 -0.98946 0.00000 0.00000 0.00001 0.00001 -0.98945 D50 -1.20842 0.00000 0.00000 -0.00002 -0.00002 -1.20844 D51 2.95956 0.00000 0.00000 -0.00002 -0.00002 2.95954 D52 0.79678 0.00000 0.00000 -0.00002 -0.00002 0.79676 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -1.80637 0.00000 0.00000 -0.00017 -0.00017 -1.80654 D55 1.93344 0.00000 0.00000 0.00004 0.00004 1.93347 D56 1.80675 0.00000 0.00000 -0.00022 -0.00022 1.80654 D57 0.00039 0.00000 0.00000 -0.00039 -0.00039 0.00000 D58 -2.54299 0.00000 0.00000 -0.00018 -0.00018 -2.54318 D59 -1.93350 0.00000 0.00000 0.00003 0.00003 -1.93347 D60 2.54332 0.00000 0.00000 -0.00014 -0.00014 2.54317 D61 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D62 -1.95622 0.00000 0.00000 0.00001 0.00001 -1.95621 D63 0.03622 0.00000 0.00000 -0.00005 -0.00005 0.03617 D64 2.71070 0.00000 0.00000 0.00015 0.00015 2.71085 D65 1.95621 0.00000 0.00000 0.00000 0.00000 1.95621 D66 -0.03611 0.00000 0.00000 -0.00006 -0.00006 -0.03617 D67 -2.71097 0.00000 0.00000 0.00012 0.00012 -2.71085 D68 0.00015 0.00000 0.00000 -0.00015 -0.00015 0.00000 D69 2.09907 0.00000 0.00000 -0.00016 -0.00016 2.09891 D70 -2.15601 0.00000 0.00000 -0.00016 -0.00016 -2.15617 D71 -2.09875 0.00000 0.00000 -0.00016 -0.00016 -2.09891 D72 0.00017 0.00000 0.00000 -0.00017 -0.00017 0.00000 D73 2.02827 0.00000 0.00000 -0.00017 -0.00017 2.02810 D74 2.15632 0.00000 0.00000 -0.00016 -0.00016 2.15617 D75 -2.02794 0.00000 0.00000 -0.00016 -0.00016 -2.02810 D76 0.00016 0.00000 0.00000 -0.00016 -0.00016 0.00000 D77 1.72165 0.00000 0.00000 0.00014 0.00014 1.72178 D78 -2.53241 0.00000 0.00000 0.00014 0.00014 -2.53227 D79 -0.46349 0.00000 0.00000 0.00014 0.00014 -0.46336 D80 -1.72190 0.00000 0.00000 0.00012 0.00012 -1.72178 D81 0.46323 0.00000 0.00000 0.00012 0.00012 0.46336 D82 2.53215 0.00000 0.00000 0.00012 0.00012 2.53227 D83 0.50839 0.00000 0.00000 -0.00006 -0.00006 0.50833 D84 -1.20920 0.00000 0.00000 -0.00007 -0.00007 -1.20927 D85 -0.50828 0.00000 0.00000 -0.00005 -0.00005 -0.50833 D86 1.20933 0.00000 0.00000 -0.00006 -0.00006 1.20927 D87 -0.05724 0.00000 0.00000 0.00002 0.00002 -0.05722 D88 -2.08567 0.00000 0.00000 0.00001 0.00001 -2.08566 D89 1.98678 0.00000 0.00000 0.00002 0.00002 1.98680 D90 0.05720 0.00000 0.00000 0.00002 0.00002 0.05722 D91 2.08564 0.00000 0.00000 0.00002 0.00002 2.08566 D92 -1.98683 0.00000 0.00000 0.00003 0.00003 -1.98680 D93 -0.45637 0.00000 0.00000 -0.00001 -0.00001 -0.45637 D94 -1.56449 0.00000 0.00000 -0.00001 -0.00001 -1.56449 D95 1.56450 0.00000 0.00000 -0.00001 -0.00001 1.56449 D96 0.45638 0.00000 0.00000 -0.00001 -0.00001 0.45637 D97 -2.58754 0.00000 0.00000 0.00001 0.00001 -2.58753 D98 2.58753 0.00000 0.00000 0.00001 0.00001 2.58753 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000247 0.001800 YES RMS Displacement 0.000057 0.001200 YES Predicted change in Energy=-6.364119D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3907 -DE/DX = 0.0 ! ! R2 R(1,6) 2.1447 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0896 -DE/DX = 0.0 ! ! R4 R(1,13) 1.5074 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4063 -DE/DX = 0.0 ! ! R6 R(2,17) 1.0854 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3907 -DE/DX = 0.0 ! ! R8 R(3,18) 1.0853 -DE/DX = 0.0 ! ! R9 R(4,5) 2.1443 -DE/DX = 0.0 ! ! R10 R(4,8) 1.0896 -DE/DX = 0.0 ! ! R11 R(4,11) 1.5074 -DE/DX = 0.0 ! ! R12 R(5,6) 1.4009 -DE/DX = 0.0 ! ! R13 R(5,9) 1.0734 -DE/DX = 0.0 ! ! R14 R(5,20) 1.4124 -DE/DX = 0.0 ! ! R15 R(6,7) 1.0734 -DE/DX = 0.0 ! ! R16 R(6,21) 1.4124 -DE/DX = 0.0 ! ! R17 R(11,12) 1.1101 -DE/DX = 0.0 ! ! R18 R(11,13) 1.541 -DE/DX = 0.0 ! ! R19 R(11,14) 1.1086 -DE/DX = 0.0 ! ! R20 R(13,15) 1.1101 -DE/DX = 0.0 ! ! R21 R(13,16) 1.1086 -DE/DX = 0.0 ! ! R22 R(14,23) 2.2712 -DE/DX = 0.0 ! ! R23 R(16,23) 2.2712 -DE/DX = 0.0 ! ! R24 R(19,20) 1.4524 -DE/DX = 0.0 ! ! R25 R(19,21) 1.4524 -DE/DX = 0.0 ! ! R26 R(19,22) 1.0982 -DE/DX = 0.0 ! ! R27 R(19,23) 1.0976 -DE/DX = 0.0 ! ! A1 A(2,1,6) 95.6236 -DE/DX = 0.0 ! ! A2 A(2,1,10) 120.6864 -DE/DX = 0.0 ! ! A3 A(2,1,13) 120.1883 -DE/DX = 0.0 ! ! A4 A(6,1,10) 98.0279 -DE/DX = 0.0 ! ! A5 A(6,1,13) 97.2325 -DE/DX = 0.0 ! ! A6 A(10,1,13) 114.8033 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.9436 -DE/DX = 0.0 ! ! A8 A(1,2,17) 121.1542 -DE/DX = 0.0 ! ! A9 A(3,2,17) 120.1479 -DE/DX = 0.0 ! ! A10 A(2,3,4) 117.9421 -DE/DX = 0.0 ! ! A11 A(2,3,18) 120.1489 -DE/DX = 0.0 ! ! A12 A(4,3,18) 121.1544 -DE/DX = 0.0 ! ! A13 A(3,4,5) 95.632 -DE/DX = 0.0 ! ! A14 A(3,4,8) 120.6848 -DE/DX = 0.0 ! ! A15 A(3,4,11) 120.1844 -DE/DX = 0.0 ! ! A16 A(5,4,8) 98.0265 -DE/DX = 0.0 ! ! A17 A(5,4,11) 97.2426 -DE/DX = 0.0 ! ! A18 A(8,4,11) 114.8017 -DE/DX = 0.0 ! ! A19 A(4,5,6) 107.7704 -DE/DX = 0.0 ! ! A20 A(4,5,9) 87.8361 -DE/DX = 0.0 ! ! A21 A(4,5,20) 102.632 -DE/DX = 0.0 ! ! A22 A(6,5,9) 131.8441 -DE/DX = 0.0 ! ! A23 A(6,5,20) 109.2035 -DE/DX = 0.0 ! ! A24 A(9,5,20) 111.2068 -DE/DX = 0.0 ! ! A25 A(1,6,5) 107.7641 -DE/DX = 0.0 ! ! A26 A(1,6,7) 87.8226 -DE/DX = 0.0 ! ! A27 A(1,6,21) 102.6303 -DE/DX = 0.0 ! ! A28 A(5,6,7) 131.8507 -DE/DX = 0.0 ! ! A29 A(5,6,21) 109.2061 -DE/DX = 0.0 ! ! A30 A(7,6,21) 111.2101 -DE/DX = 0.0 ! ! A31 A(4,11,12) 107.9307 -DE/DX = 0.0 ! ! A32 A(4,11,13) 112.8072 -DE/DX = 0.0 ! ! A33 A(4,11,14) 109.9049 -DE/DX = 0.0 ! ! A34 A(12,11,13) 109.5657 -DE/DX = 0.0 ! ! A35 A(12,11,14) 105.7651 -DE/DX = 0.0 ! ! A36 A(13,11,14) 110.5899 -DE/DX = 0.0 ! ! A37 A(1,13,11) 112.8075 -DE/DX = 0.0 ! ! A38 A(1,13,15) 107.9314 -DE/DX = 0.0 ! ! A39 A(1,13,16) 109.9044 -DE/DX = 0.0 ! ! A40 A(11,13,15) 109.5657 -DE/DX = 0.0 ! ! A41 A(11,13,16) 110.5896 -DE/DX = 0.0 ! ! A42 A(15,13,16) 105.7649 -DE/DX = 0.0 ! ! A43 A(11,14,23) 122.9899 -DE/DX = 0.0 ! ! A44 A(13,16,23) 122.9918 -DE/DX = 0.0 ! ! A45 A(20,19,21) 106.6728 -DE/DX = 0.0 ! ! A46 A(20,19,22) 108.2061 -DE/DX = 0.0 ! ! A47 A(20,19,23) 108.7406 -DE/DX = 0.0 ! ! A48 A(21,19,22) 108.2056 -DE/DX = 0.0 ! ! A49 A(21,19,23) 108.7397 -DE/DX = 0.0 ! ! A50 A(22,19,23) 115.8997 -DE/DX = 0.0 ! ! A51 A(5,20,19) 107.4023 -DE/DX = 0.0 ! ! A52 A(6,21,19) 107.4022 -DE/DX = 0.0 ! ! A53 A(14,23,16) 61.4473 -DE/DX = 0.0 ! ! A54 A(14,23,19) 103.8275 -DE/DX = 0.0 ! ! A55 A(16,23,19) 103.8268 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 66.458 -DE/DX = 0.0 ! ! D2 D(6,1,2,17) -103.6054 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) 169.2618 -DE/DX = 0.0 ! ! D4 D(10,1,2,17) -0.8016 -DE/DX = 0.0 ! ! D5 D(13,1,2,3) -35.2917 -DE/DX = 0.0 ! ! D6 D(13,1,2,17) 154.6449 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -58.2629 -DE/DX = 0.0 ! ! D8 D(2,1,6,7) 75.2818 -DE/DX = 0.0 ! ! D9 D(2,1,6,21) -173.4638 -DE/DX = 0.0 ! ! D10 D(10,1,6,5) 179.612 -DE/DX = 0.0 ! ! D11 D(10,1,6,7) -46.8433 -DE/DX = 0.0 ! ! D12 D(10,1,6,21) 64.4111 -DE/DX = 0.0 ! ! D13 D(13,1,6,5) 63.1917 -DE/DX = 0.0 ! ! D14 D(13,1,6,7) -163.2636 -DE/DX = 0.0 ! ! D15 D(13,1,6,21) -52.0092 -DE/DX = 0.0 ! ! D16 D(2,1,13,11) 33.6162 -DE/DX = 0.0 ! ! D17 D(2,1,13,15) -87.5765 -DE/DX = 0.0 ! ! D18 D(2,1,13,16) 157.5338 -DE/DX = 0.0 ! ! D19 D(6,1,13,11) -67.226 -DE/DX = 0.0 ! ! D20 D(6,1,13,15) 171.5813 -DE/DX = 0.0 ! ! D21 D(6,1,13,16) 56.6916 -DE/DX = 0.0 ! ! D22 D(10,1,13,11) -169.5669 -DE/DX = 0.0 ! ! D23 D(10,1,13,15) 69.2404 -DE/DX = 0.0 ! ! D24 D(10,1,13,16) -45.6493 -DE/DX = 0.0 ! ! D25 D(1,2,3,4) -0.0034 -DE/DX = 0.0 ! ! D26 D(1,2,3,18) -170.1692 -DE/DX = 0.0 ! ! D27 D(17,2,3,4) 170.164 -DE/DX = 0.0 ! ! D28 D(17,2,3,18) -0.0019 -DE/DX = 0.0 ! ! D29 D(2,3,4,5) -66.4651 -DE/DX = 0.0 ! ! D30 D(2,3,4,8) -169.2723 -DE/DX = 0.0 ! ! D31 D(2,3,4,11) 35.3007 -DE/DX = 0.0 ! ! D32 D(18,3,4,5) 103.5968 -DE/DX = 0.0 ! ! D33 D(18,3,4,8) 0.7897 -DE/DX = 0.0 ! ! D34 D(18,3,4,11) -154.6373 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) 58.2633 -DE/DX = 0.0 ! ! D36 D(3,4,5,9) -75.2813 -DE/DX = 0.0 ! ! D37 D(3,4,5,20) 173.4646 -DE/DX = 0.0 ! ! D38 D(8,4,5,6) -179.6116 -DE/DX = 0.0 ! ! D39 D(8,4,5,9) 46.8437 -DE/DX = 0.0 ! ! D40 D(8,4,5,20) -64.4103 -DE/DX = 0.0 ! ! D41 D(11,4,5,6) -63.191 -DE/DX = 0.0 ! ! D42 D(11,4,5,9) 163.2643 -DE/DX = 0.0 ! ! D43 D(11,4,5,20) 52.0102 -DE/DX = 0.0 ! ! D44 D(3,4,11,12) 87.5609 -DE/DX = 0.0 ! ! D45 D(3,4,11,13) -33.6311 -DE/DX = 0.0 ! ! D46 D(3,4,11,14) -157.5492 -DE/DX = 0.0 ! ! D47 D(5,4,11,12) -171.5817 -DE/DX = 0.0 ! ! D48 D(5,4,11,13) 67.2263 -DE/DX = 0.0 ! ! D49 D(5,4,11,14) -56.6918 -DE/DX = 0.0 ! ! D50 D(8,4,11,12) -69.2376 -DE/DX = 0.0 ! ! D51 D(8,4,11,13) 169.5703 -DE/DX = 0.0 ! ! D52 D(8,4,11,14) 45.6522 -DE/DX = 0.0 ! ! D53 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D54 D(4,5,6,7) -103.4972 -DE/DX = 0.0 ! ! D55 D(4,5,6,21) 110.7777 -DE/DX = 0.0 ! ! D56 D(9,5,6,1) 103.5194 -DE/DX = 0.0 ! ! D57 D(9,5,6,7) 0.0223 -DE/DX = 0.0 ! ! D58 D(9,5,6,21) -145.7028 -DE/DX = 0.0 ! ! D59 D(20,5,6,1) -110.7816 -DE/DX = 0.0 ! ! D60 D(20,5,6,7) 145.7213 -DE/DX = 0.0 ! ! D61 D(20,5,6,21) -0.0038 -DE/DX = 0.0 ! ! D62 D(4,5,20,19) -112.0832 -DE/DX = 0.0 ! ! D63 D(6,5,20,19) 2.0753 -DE/DX = 0.0 ! ! D64 D(9,5,20,19) 155.3116 -DE/DX = 0.0 ! ! D65 D(1,6,21,19) 112.0824 -DE/DX = 0.0 ! ! D66 D(5,6,21,19) -2.0692 -DE/DX = 0.0 ! ! D67 D(7,6,21,19) -155.3272 -DE/DX = 0.0 ! ! D68 D(4,11,13,1) 0.0086 -DE/DX = 0.0 ! ! D69 D(4,11,13,15) 120.268 -DE/DX = 0.0 ! ! D70 D(4,11,13,16) -123.5304 -DE/DX = 0.0 ! ! D71 D(12,11,13,1) -120.2497 -DE/DX = 0.0 ! ! D72 D(12,11,13,15) 0.0097 -DE/DX = 0.0 ! ! D73 D(12,11,13,16) 116.2113 -DE/DX = 0.0 ! ! D74 D(14,11,13,1) 123.5483 -DE/DX = 0.0 ! ! D75 D(14,11,13,15) -116.1924 -DE/DX = 0.0 ! ! D76 D(14,11,13,16) 0.0092 -DE/DX = 0.0 ! ! D77 D(4,11,14,23) 98.6431 -DE/DX = 0.0 ! ! D78 D(12,11,14,23) -145.0966 -DE/DX = 0.0 ! ! D79 D(13,11,14,23) -26.5561 -DE/DX = 0.0 ! ! D80 D(1,13,16,23) -98.6577 -DE/DX = 0.0 ! ! D81 D(11,13,16,23) 26.5413 -DE/DX = 0.0 ! ! D82 D(15,13,16,23) 145.0816 -DE/DX = 0.0 ! ! D83 D(11,14,23,16) 29.1287 -DE/DX = 0.0 ! ! D84 D(11,14,23,19) -69.2819 -DE/DX = 0.0 ! ! D85 D(13,16,23,14) -29.1223 -DE/DX = 0.0 ! ! D86 D(13,16,23,19) 69.2895 -DE/DX = 0.0 ! ! D87 D(21,19,20,5) -3.2795 -DE/DX = 0.0 ! ! D88 D(22,19,20,5) -119.5003 -DE/DX = 0.0 ! ! D89 D(23,19,20,5) 113.834 -DE/DX = 0.0 ! ! D90 D(20,19,21,6) 3.2772 -DE/DX = 0.0 ! ! D91 D(22,19,21,6) 119.4983 -DE/DX = 0.0 ! ! D92 D(23,19,21,6) -113.8369 -DE/DX = 0.0 ! ! D93 D(20,19,23,14) -26.1478 -DE/DX = 0.0 ! ! D94 D(20,19,23,16) -89.6385 -DE/DX = 0.0 ! ! D95 D(21,19,23,14) 89.6392 -DE/DX = 0.0 ! ! D96 D(21,19,23,16) 26.1485 -DE/DX = 0.0 ! ! D97 D(22,19,23,14) -148.255 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 12 13:29:44 2017.