Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8736. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 06-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\Computational Labs\Transition States - 3rd Year\Exercise2\endo_guessts_t sberny_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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.63547 -0.68918 -0.97124 C -1.0157 -1.36594 0.31547 C -1.01568 1.36594 0.31549 C 0.63547 0.68917 -0.97125 H 0.24747 -1.43416 -1.63616 H 0.24745 1.43414 -1.63617 C -0.58991 -0.7152 1.44204 H -0.08154 -1.24214 2.24438 C -0.5899 0.71517 1.44205 H -0.08151 1.24209 2.24439 H -0.85833 2.43807 0.19961 H -0.85837 -2.43808 0.19958 C -2.07979 0.77084 -0.5737 H -3.0625 1.13535 -0.20207 H -1.99853 1.15573 -1.60709 C -2.07978 -0.77082 -0.57373 H -3.06251 -1.13534 -0.20214 H -1.99849 -1.15566 -1.60713 C 2.41239 0.00001 0.31876 H 2.26605 0.00001 1.40668 H 3.45152 0.00001 -0.03326 O 1.74462 -1.16488 -0.23961 O 1.74462 1.16488 -0.23963 Add virtual bond connecting atoms C2 and C1 Dist= 4.16D+00. Add virtual bond connecting atoms C2 and H5 Dist= 4.40D+00. Add virtual bond connecting atoms C3 and C4 Dist= 4.16D+00. Add virtual bond connecting atoms C3 and H6 Dist= 4.40D+00. Add virtual bond connecting atoms H15 and H6 Dist= 4.28D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.2 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3783 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0713 calculate D2E/DX2 analytically ! ! R4 R(1,22) 1.4113 calculate D2E/DX2 analytically ! ! R5 R(2,5) 2.3257 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.3689 calculate D2E/DX2 analytically ! ! R7 R(2,12) 1.0898 calculate D2E/DX2 analytically ! ! R8 R(2,16) 1.509 calculate D2E/DX2 analytically ! ! R9 R(3,4) 2.2 calculate D2E/DX2 analytically ! ! R10 R(3,6) 2.3258 calculate D2E/DX2 analytically ! ! R11 R(3,9) 1.3689 calculate D2E/DX2 analytically ! ! R12 R(3,11) 1.0898 calculate D2E/DX2 analytically ! ! R13 R(3,13) 1.509 calculate D2E/DX2 analytically ! ! R14 R(4,6) 1.0713 calculate D2E/DX2 analytically ! ! R15 R(4,23) 1.4113 calculate D2E/DX2 analytically ! ! R16 R(6,15) 2.2634 calculate D2E/DX2 analytically ! ! R17 R(7,8) 1.0862 calculate D2E/DX2 analytically ! ! R18 R(7,9) 1.4304 calculate D2E/DX2 analytically ! ! R19 R(9,10) 1.0862 calculate D2E/DX2 analytically ! ! R20 R(13,14) 1.1121 calculate D2E/DX2 analytically ! ! R21 R(13,15) 1.1057 calculate D2E/DX2 analytically ! ! R22 R(13,16) 1.5417 calculate D2E/DX2 analytically ! ! R23 R(16,17) 1.1121 calculate D2E/DX2 analytically ! ! R24 R(16,18) 1.1057 calculate D2E/DX2 analytically ! ! R25 R(19,20) 1.0977 calculate D2E/DX2 analytically ! ! R26 R(19,21) 1.0971 calculate D2E/DX2 analytically ! ! R27 R(19,22) 1.4542 calculate D2E/DX2 analytically ! ! R28 R(19,23) 1.4542 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 107.9158 calculate D2E/DX2 analytically ! ! A2 A(2,1,22) 100.5422 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 134.0592 calculate D2E/DX2 analytically ! ! A4 A(4,1,22) 109.6984 calculate D2E/DX2 analytically ! ! A5 A(5,1,22) 111.8393 calculate D2E/DX2 analytically ! ! A6 A(1,2,7) 95.834 calculate D2E/DX2 analytically ! ! A7 A(1,2,12) 97.5905 calculate D2E/DX2 analytically ! ! A8 A(1,2,16) 93.6283 calculate D2E/DX2 analytically ! ! A9 A(5,2,7) 122.3841 calculate D2E/DX2 analytically ! ! A10 A(5,2,12) 78.668 calculate D2E/DX2 analytically ! ! A11 A(5,2,16) 84.2656 calculate D2E/DX2 analytically ! ! A12 A(7,2,12) 120.6821 calculate D2E/DX2 analytically ! ! A13 A(7,2,16) 121.1176 calculate D2E/DX2 analytically ! ! A14 A(12,2,16) 115.2854 calculate D2E/DX2 analytically ! ! A15 A(4,3,9) 95.8342 calculate D2E/DX2 analytically ! ! A16 A(4,3,11) 97.59 calculate D2E/DX2 analytically ! ! A17 A(4,3,13) 93.6284 calculate D2E/DX2 analytically ! ! A18 A(6,3,9) 122.3846 calculate D2E/DX2 analytically ! ! A19 A(6,3,11) 78.6682 calculate D2E/DX2 analytically ! ! A20 A(6,3,13) 84.265 calculate D2E/DX2 analytically ! ! A21 A(9,3,11) 120.6822 calculate D2E/DX2 analytically ! ! A22 A(9,3,13) 121.1173 calculate D2E/DX2 analytically ! ! A23 A(11,3,13) 115.2856 calculate D2E/DX2 analytically ! ! A24 A(1,4,3) 107.9161 calculate D2E/DX2 analytically ! ! A25 A(1,4,6) 134.0591 calculate D2E/DX2 analytically ! ! A26 A(1,4,23) 109.6985 calculate D2E/DX2 analytically ! ! A27 A(3,4,23) 100.5413 calculate D2E/DX2 analytically ! ! A28 A(6,4,23) 111.8395 calculate D2E/DX2 analytically ! ! A29 A(3,6,15) 56.4045 calculate D2E/DX2 analytically ! ! A30 A(4,6,15) 105.4206 calculate D2E/DX2 analytically ! ! A31 A(2,7,8) 121.524 calculate D2E/DX2 analytically ! ! A32 A(2,7,9) 118.384 calculate D2E/DX2 analytically ! ! A33 A(8,7,9) 119.0196 calculate D2E/DX2 analytically ! ! A34 A(3,9,7) 118.384 calculate D2E/DX2 analytically ! ! A35 A(3,9,10) 121.524 calculate D2E/DX2 analytically ! ! A36 A(7,9,10) 119.0196 calculate D2E/DX2 analytically ! ! A37 A(3,13,14) 107.2752 calculate D2E/DX2 analytically ! ! A38 A(3,13,15) 111.1992 calculate D2E/DX2 analytically ! ! A39 A(3,13,16) 113.2267 calculate D2E/DX2 analytically ! ! A40 A(14,13,15) 105.2581 calculate D2E/DX2 analytically ! ! A41 A(14,13,16) 109.1342 calculate D2E/DX2 analytically ! ! A42 A(15,13,16) 110.369 calculate D2E/DX2 analytically ! ! A43 A(6,15,13) 97.3396 calculate D2E/DX2 analytically ! ! A44 A(2,16,13) 113.2267 calculate D2E/DX2 analytically ! ! A45 A(2,16,17) 107.2753 calculate D2E/DX2 analytically ! ! A46 A(2,16,18) 111.1992 calculate D2E/DX2 analytically ! ! A47 A(13,16,17) 109.1341 calculate D2E/DX2 analytically ! ! A48 A(13,16,18) 110.369 calculate D2E/DX2 analytically ! ! A49 A(17,16,18) 105.2581 calculate D2E/DX2 analytically ! ! A50 A(20,19,21) 116.3754 calculate D2E/DX2 analytically ! ! A51 A(20,19,22) 108.6226 calculate D2E/DX2 analytically ! ! A52 A(20,19,23) 108.6227 calculate D2E/DX2 analytically ! ! A53 A(21,19,22) 108.1634 calculate D2E/DX2 analytically ! ! A54 A(21,19,23) 108.1633 calculate D2E/DX2 analytically ! ! A55 A(22,19,23) 106.4621 calculate D2E/DX2 analytically ! ! A56 A(1,22,19) 106.854 calculate D2E/DX2 analytically ! ! A57 A(4,23,19) 106.854 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -57.6408 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -179.7193 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 64.1629 calculate D2E/DX2 analytically ! ! D4 D(22,1,2,7) 57.2251 calculate D2E/DX2 analytically ! ! D5 D(22,1,2,12) -64.8535 calculate D2E/DX2 analytically ! ! D6 D(22,1,2,16) 179.0287 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0011 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) -97.6623 calculate D2E/DX2 analytically ! ! D9 D(2,1,4,23) 108.6621 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,3) 97.6641 calculate D2E/DX2 analytically ! ! D11 D(5,1,4,6) 0.0007 calculate D2E/DX2 analytically ! ! D12 D(5,1,4,23) -153.6748 calculate D2E/DX2 analytically ! ! D13 D(22,1,4,3) -108.6608 calculate D2E/DX2 analytically ! ! D14 D(22,1,4,6) 153.6758 calculate D2E/DX2 analytically ! ! D15 D(22,1,4,23) 0.0002 calculate D2E/DX2 analytically ! ! D16 D(2,1,22,19) -109.4594 calculate D2E/DX2 analytically ! ! D17 D(4,1,22,19) 4.0549 calculate D2E/DX2 analytically ! ! D18 D(5,1,22,19) 163.9756 calculate D2E/DX2 analytically ! ! D19 D(1,2,7,8) -102.0363 calculate D2E/DX2 analytically ! ! D20 D(1,2,7,9) 66.0031 calculate D2E/DX2 analytically ! ! D21 D(5,2,7,8) -95.6905 calculate D2E/DX2 analytically ! ! D22 D(5,2,7,9) 72.3489 calculate D2E/DX2 analytically ! ! D23 D(12,2,7,8) 0.3801 calculate D2E/DX2 analytically ! ! D24 D(12,2,7,9) 168.4196 calculate D2E/DX2 analytically ! ! D25 D(16,2,7,8) 160.1482 calculate D2E/DX2 analytically ! ! D26 D(16,2,7,9) -31.8124 calculate D2E/DX2 analytically ! ! D27 D(1,2,16,13) -68.7386 calculate D2E/DX2 analytically ! ! D28 D(1,2,16,17) 170.7969 calculate D2E/DX2 analytically ! ! D29 D(1,2,16,18) 56.2004 calculate D2E/DX2 analytically ! ! D30 D(5,2,16,13) -94.3121 calculate D2E/DX2 analytically ! ! D31 D(5,2,16,17) 145.2234 calculate D2E/DX2 analytically ! ! D32 D(5,2,16,18) 30.6269 calculate D2E/DX2 analytically ! ! D33 D(7,2,16,13) 30.3085 calculate D2E/DX2 analytically ! ! D34 D(7,2,16,17) -90.156 calculate D2E/DX2 analytically ! ! D35 D(7,2,16,18) 155.2475 calculate D2E/DX2 analytically ! ! D36 D(12,2,16,13) -168.8949 calculate D2E/DX2 analytically ! ! D37 D(12,2,16,17) 70.6405 calculate D2E/DX2 analytically ! ! D38 D(12,2,16,18) -43.9559 calculate D2E/DX2 analytically ! ! D39 D(9,3,4,1) 57.6389 calculate D2E/DX2 analytically ! ! D40 D(9,3,4,23) -57.2267 calculate D2E/DX2 analytically ! ! D41 D(11,3,4,1) 179.7175 calculate D2E/DX2 analytically ! ! D42 D(11,3,4,23) 64.8519 calculate D2E/DX2 analytically ! ! D43 D(13,3,4,1) -64.1645 calculate D2E/DX2 analytically ! ! D44 D(13,3,4,23) -179.0301 calculate D2E/DX2 analytically ! ! D45 D(9,3,6,15) 139.6358 calculate D2E/DX2 analytically ! ! D46 D(11,3,6,15) -101.0783 calculate D2E/DX2 analytically ! ! D47 D(13,3,6,15) 16.176 calculate D2E/DX2 analytically ! ! D48 D(4,3,9,7) -66.0031 calculate D2E/DX2 analytically ! ! D49 D(4,3,9,10) 102.0362 calculate D2E/DX2 analytically ! ! D50 D(6,3,9,7) -72.3479 calculate D2E/DX2 analytically ! ! D51 D(6,3,9,10) 95.6914 calculate D2E/DX2 analytically ! ! D52 D(11,3,9,7) -168.4193 calculate D2E/DX2 analytically ! ! D53 D(11,3,9,10) -0.38 calculate D2E/DX2 analytically ! ! D54 D(13,3,9,7) 31.8126 calculate D2E/DX2 analytically ! ! D55 D(13,3,9,10) -160.1481 calculate D2E/DX2 analytically ! ! D56 D(4,3,13,14) -170.7988 calculate D2E/DX2 analytically ! ! D57 D(4,3,13,15) -56.2024 calculate D2E/DX2 analytically ! ! D58 D(4,3,13,16) 68.7368 calculate D2E/DX2 analytically ! ! D59 D(6,3,13,14) -145.2255 calculate D2E/DX2 analytically ! ! D60 D(6,3,13,15) -30.6291 calculate D2E/DX2 analytically ! ! D61 D(6,3,13,16) 94.31 calculate D2E/DX2 analytically ! ! D62 D(9,3,13,14) 90.1538 calculate D2E/DX2 analytically ! ! D63 D(9,3,13,15) -155.2498 calculate D2E/DX2 analytically ! ! D64 D(9,3,13,16) -30.3106 calculate D2E/DX2 analytically ! ! D65 D(11,3,13,14) -70.6427 calculate D2E/DX2 analytically ! ! D66 D(11,3,13,15) 43.9537 calculate D2E/DX2 analytically ! ! D67 D(11,3,13,16) 168.8928 calculate D2E/DX2 analytically ! ! D68 D(1,4,6,15) 63.61 calculate D2E/DX2 analytically ! ! D69 D(23,4,6,15) -143.1198 calculate D2E/DX2 analytically ! ! D70 D(1,4,23,19) -4.0553 calculate D2E/DX2 analytically ! ! D71 D(3,4,23,19) 109.459 calculate D2E/DX2 analytically ! ! D72 D(6,4,23,19) -163.9763 calculate D2E/DX2 analytically ! ! D73 D(3,6,15,13) -22.4216 calculate D2E/DX2 analytically ! ! D74 D(4,6,15,13) 29.8237 calculate D2E/DX2 analytically ! ! D75 D(2,7,9,3) 0.0003 calculate D2E/DX2 analytically ! ! D76 D(2,7,9,10) -168.3446 calculate D2E/DX2 analytically ! ! D77 D(8,7,9,3) 168.3454 calculate D2E/DX2 analytically ! ! D78 D(8,7,9,10) 0.0004 calculate D2E/DX2 analytically ! ! D79 D(3,13,15,6) 31.6822 calculate D2E/DX2 analytically ! ! D80 D(14,13,15,6) 147.5283 calculate D2E/DX2 analytically ! ! D81 D(16,13,15,6) -94.8457 calculate D2E/DX2 analytically ! ! D82 D(3,13,16,2) 0.0014 calculate D2E/DX2 analytically ! ! D83 D(3,13,16,17) 119.4042 calculate D2E/DX2 analytically ! ! D84 D(3,13,16,18) -125.3849 calculate D2E/DX2 analytically ! ! D85 D(14,13,16,2) -119.4012 calculate D2E/DX2 analytically ! ! D86 D(14,13,16,17) 0.0016 calculate D2E/DX2 analytically ! ! D87 D(14,13,16,18) 115.2125 calculate D2E/DX2 analytically ! ! D88 D(15,13,16,2) 125.3879 calculate D2E/DX2 analytically ! ! D89 D(15,13,16,17) -115.2093 calculate D2E/DX2 analytically ! ! D90 D(15,13,16,18) 0.0015 calculate D2E/DX2 analytically ! ! D91 D(20,19,22,1) 110.4193 calculate D2E/DX2 analytically ! ! D92 D(21,19,22,1) -122.4286 calculate D2E/DX2 analytically ! ! D93 D(23,19,22,1) -6.3858 calculate D2E/DX2 analytically ! ! D94 D(20,19,23,4) -110.4191 calculate D2E/DX2 analytically ! ! D95 D(21,19,23,4) 122.4287 calculate D2E/DX2 analytically ! ! D96 D(22,19,23,4) 6.3859 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.635471 -0.689177 -0.971243 2 6 0 -1.015702 -1.365941 0.315466 3 6 0 -1.015684 1.365938 0.315487 4 6 0 0.635467 0.689167 -0.971247 5 1 0 0.247468 -1.434155 -1.636163 6 1 0 0.247450 1.434137 -1.636168 7 6 0 -0.589909 -0.715197 1.442044 8 1 0 -0.081539 -1.242137 2.244380 9 6 0 -0.589896 0.715171 1.442054 10 1 0 -0.081510 1.242090 2.244394 11 1 0 -0.858334 2.438072 0.199611 12 1 0 -0.858374 -2.438077 0.199580 13 6 0 -2.079785 0.770843 -0.573703 14 1 0 -3.062500 1.135352 -0.202071 15 1 0 -1.998525 1.155725 -1.607090 16 6 0 -2.079783 -0.770818 -0.573730 17 1 0 -3.062507 -1.135342 -0.202138 18 1 0 -1.998494 -1.155663 -1.607129 19 6 0 2.412387 0.000006 0.318756 20 1 0 2.266046 0.000011 1.406679 21 1 0 3.451521 0.000007 -0.033261 22 8 0 1.744622 -1.164880 -0.239614 23 8 0 1.744617 1.164883 -0.239626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.200000 0.000000 3 C 2.933511 2.731879 0.000000 4 C 1.378344 2.933506 2.200001 0.000000 5 H 1.071288 2.325749 3.639370 2.258573 0.000000 6 H 2.258572 3.639350 2.325751 1.071288 2.868292 7 C 2.706693 1.368921 2.404483 3.049223 3.270086 8 H 3.340673 2.146788 3.375694 3.818938 3.899196 9 C 3.049216 2.404483 1.368922 2.706698 3.846583 10 H 3.818923 3.375693 2.146789 3.340678 4.725382 11 H 3.658147 3.809029 1.089797 2.580895 4.425721 12 H 2.580901 1.089797 3.809030 3.658149 2.366579 13 C 3.108426 2.547301 1.509009 2.745415 3.377417 14 H 4.194702 3.273178 2.123792 3.803376 4.428868 15 H 3.278094 3.319783 2.169440 2.749525 3.428237 16 C 2.745412 1.509009 2.547300 3.108401 2.642892 17 H 3.803370 2.123794 3.273197 4.194684 3.619620 18 H 2.749497 2.169440 3.319765 3.278032 2.263348 19 C 2.301413 3.690205 3.690183 2.301412 3.250446 20 H 2.964501 3.718392 3.718361 2.964499 3.923057 21 H 3.047117 4.684390 4.684369 3.047117 3.859025 22 O 1.411308 2.822752 3.785824 2.281009 2.065025 23 O 2.281010 3.785837 2.822735 1.411307 3.308590 6 7 8 9 10 6 H 0.000000 7 C 3.846582 0.000000 8 H 4.725392 1.086208 0.000000 9 C 3.270093 1.430368 2.175594 0.000000 10 H 3.899213 2.175594 2.484227 1.086209 0.000000 11 H 2.366586 3.399823 4.281171 2.141054 2.492983 12 H 4.425704 2.141052 2.492981 3.399823 4.281169 13 C 2.642880 2.913980 3.998333 2.507219 3.486667 14 H 3.619624 3.498764 4.530310 2.998911 3.857834 15 H 2.263352 3.844706 4.925282 3.387566 4.303061 16 C 3.377368 2.507222 3.486670 2.913986 3.998339 17 H 4.428824 2.998933 3.857852 3.498796 4.530347 18 H 3.428144 3.387562 4.303059 3.844696 4.925269 19 C 3.250448 3.284368 3.386829 3.284351 3.386794 20 H 3.923056 2.944359 2.784929 2.944335 2.784878 21 H 3.859030 4.361330 4.383273 4.361315 4.383240 22 O 3.308591 2.912082 3.084000 3.436942 3.911337 23 O 2.065027 3.436965 3.911378 2.912085 3.084000 11 12 13 14 15 11 H 0.000000 12 H 4.876149 0.000000 13 C 2.206719 3.519514 0.000000 14 H 2.591674 4.217688 1.112073 0.000000 15 H 2.491710 4.180839 1.105724 1.762537 0.000000 16 C 3.519513 2.206717 1.541661 2.176545 2.187694 17 H 4.217709 2.591659 2.176544 2.270694 2.890491 18 H 4.180814 2.491718 2.187694 2.890510 2.311388 19 C 4.081174 4.081217 4.644382 5.615573 4.949820 20 H 4.142814 4.142869 4.837597 5.680711 5.348368 21 H 4.957140 4.957183 5.610848 6.614376 5.789268 22 O 4.466493 2.930787 4.299387 5.329249 4.611545 23 O 2.930750 4.466518 3.859135 4.807354 3.985117 16 17 18 19 20 16 C 0.000000 17 H 1.112072 0.000000 18 H 1.105725 1.762537 0.000000 19 C 4.644383 5.615586 4.949795 0.000000 20 H 4.837605 5.680739 5.348357 1.097721 0.000000 21 H 5.610847 6.614386 5.789240 1.097140 1.865148 22 O 3.859144 4.807366 3.985110 1.454182 2.083059 23 O 4.299372 5.329248 4.611494 1.454182 2.083059 21 22 23 21 H 0.000000 22 O 2.076788 0.000000 23 O 2.076787 2.329763 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.635471 0.689177 -0.971243 2 6 0 1.015702 1.365941 0.315466 3 6 0 1.015684 -1.365938 0.315487 4 6 0 -0.635467 -0.689167 -0.971247 5 1 0 -0.247468 1.434155 -1.636163 6 1 0 -0.247450 -1.434137 -1.636168 7 6 0 0.589909 0.715197 1.442044 8 1 0 0.081539 1.242137 2.244380 9 6 0 0.589896 -0.715171 1.442054 10 1 0 0.081510 -1.242090 2.244394 11 1 0 0.858334 -2.438072 0.199611 12 1 0 0.858374 2.438077 0.199580 13 6 0 2.079785 -0.770843 -0.573703 14 1 0 3.062500 -1.135352 -0.202071 15 1 0 1.998525 -1.155725 -1.607090 16 6 0 2.079783 0.770818 -0.573730 17 1 0 3.062507 1.135342 -0.202138 18 1 0 1.998494 1.155663 -1.607129 19 6 0 -2.412387 -0.000006 0.318756 20 1 0 -2.266046 -0.000011 1.406679 21 1 0 -3.451521 -0.000007 -0.033261 22 8 0 -1.744622 1.164880 -0.239614 23 8 0 -1.744617 -1.164883 -0.239626 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9503814 1.0794939 0.9902699 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.200865948474 1.302355673199 -1.835383462846 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 1.919398796428 2.581254346187 0.596144159873 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 1.919364874659 -2.581248791995 0.596183844122 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 -1.200858342495 -1.302337003707 -1.835391021750 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 H5 Shell 5 S 6 bf 17 - 17 -0.467646565179 2.710160081475 -3.091900163124 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 H6 Shell 6 S 6 bf 18 - 18 -0.467612452149 -2.710126267671 -3.091909611755 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 C7 Shell 7 SP 6 bf 19 - 22 1.114766659353 1.351526389027 2.725068047207 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 H8 Shell 8 S 6 bf 23 - 23 0.154086567182 2.347298660127 4.241263353762 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 C9 Shell 9 SP 6 bf 24 - 27 1.114742141764 -1.351477400217 2.725086944469 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 H10 Shell 10 S 6 bf 28 - 28 0.154031849967 -2.347210021794 4.241289809928 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 H11 Shell 11 S 6 bf 29 - 29 1.622016504265 -4.607288435124 0.377209938748 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 H12 Shell 12 S 6 bf 30 - 30 1.622091926777 4.607297758021 0.377151357238 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 31 - 34 3.930224322064 -1.456682182604 -1.084141735978 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 35 - 35 5.787286551192 -2.145504332013 -0.381859033762 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 36 - 36 3.776665189651 -2.184003758856 -3.036960155263 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 C16 Shell 16 SP 6 bf 37 - 40 3.930220489960 1.456634897147 -1.084192758584 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 H17 Shell 17 S 6 bf 41 - 41 5.787299701725 2.145485459574 -0.381985645413 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 3.776606529201 2.183886547981 -3.037033854582 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 -4.558750526079 -0.000011512928 0.602361358851 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 H20 Shell 20 S 6 bf 47 - 47 -4.282206114066 -0.000020956561 2.658237882518 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 H21 Shell 21 S 6 bf 48 - 48 -6.522429201449 -0.000013438143 -0.062854365269 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 O22 Shell 22 SP 6 bf 49 - 52 -3.296857594737 2.201304025911 -0.452805021969 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 O23 Shell 23 SP 6 bf 53 - 56 -3.296848066538 -2.201309998619 -0.452827698682 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 There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.0534518818 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=911009. 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) = -0.856244410920E-02 A.U. after 15 cycles NFock= 14 Conv=0.38D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.00D-03 Max=3.44D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.67D-04 Max=7.61D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.52D-04 Max=2.07D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.97D-05 Max=4.80D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=7.20D-06 Max=9.19D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.88D-06 Max=2.23D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=4.45D-07 Max=5.19D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 39 RMS=9.70D-08 Max=7.50D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 4 RMS=1.27D-08 Max=9.57D-08 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.39D-09 Max=9.79D-09 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 -- -1.16763 -1.08730 -1.05801 -0.96545 -0.95408 Alpha occ. eigenvalues -- -0.94908 -0.87043 -0.80283 -0.79104 -0.76397 Alpha occ. eigenvalues -- -0.65928 -0.63371 -0.62285 -0.60043 -0.58296 Alpha occ. eigenvalues -- -0.56833 -0.55524 -0.53053 -0.50637 -0.49871 Alpha occ. eigenvalues -- -0.49243 -0.48473 -0.46346 -0.46266 -0.44427 Alpha occ. eigenvalues -- -0.43074 -0.42328 -0.39013 -0.31160 -0.30041 Alpha virt. eigenvalues -- 0.01775 0.02411 0.06101 0.08299 0.08726 Alpha virt. eigenvalues -- 0.11203 0.14369 0.14853 0.16303 0.17148 Alpha virt. eigenvalues -- 0.17250 0.18324 0.18440 0.18887 0.19175 Alpha virt. eigenvalues -- 0.20440 0.20845 0.20894 0.21238 0.21758 Alpha virt. eigenvalues -- 0.22040 0.22666 0.23051 0.23512 0.24077 Alpha virt. eigenvalues -- 0.24167 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16763 -1.08730 -1.05801 -0.96545 -0.95408 1 1 C 1S 0.30244 0.08116 0.15913 0.37090 -0.22739 2 1PX -0.13565 0.09661 -0.11867 0.00976 -0.00364 3 1PY -0.07413 -0.01694 0.11590 -0.08515 0.05587 4 1PZ 0.09881 -0.00616 0.07837 -0.05744 0.00144 5 2 C 1S 0.07704 0.34541 0.04835 -0.08196 -0.03395 6 1PX -0.01874 0.02924 -0.01475 0.03175 0.13187 7 1PY -0.02737 -0.10721 0.00187 0.03828 0.01654 8 1PZ -0.00079 0.01338 -0.00363 -0.13579 -0.13166 9 3 C 1S 0.07704 0.34541 -0.04835 -0.08197 -0.03392 10 1PX -0.01874 0.02924 0.01475 0.03175 0.13187 11 1PY 0.02737 0.10721 0.00187 -0.03829 -0.01654 12 1PZ -0.00079 0.01338 0.00363 -0.13579 -0.13166 13 4 C 1S 0.30244 0.08116 -0.15913 0.37090 -0.22738 14 1PX -0.13565 0.09661 0.11866 0.00976 -0.00364 15 1PY 0.07413 0.01694 0.11591 0.08515 -0.05587 16 1PZ 0.09881 -0.00616 -0.07837 -0.05744 0.00144 17 5 H 1S 0.07460 0.05973 0.06796 0.16535 -0.08011 18 6 H 1S 0.07460 0.05973 -0.06796 0.16535 -0.08010 19 7 C 1S 0.07708 0.31559 0.02407 -0.31588 -0.29268 20 1PX -0.00637 0.04526 -0.00248 0.00067 0.03222 21 1PY -0.01394 -0.05016 0.01705 0.06783 0.06154 22 1PZ -0.03259 -0.10780 -0.01346 -0.00162 0.00105 23 8 H 1S 0.02558 0.09003 0.01164 -0.13207 -0.12575 24 9 C 1S 0.07708 0.31559 -0.02407 -0.31589 -0.29266 25 1PX -0.00637 0.04526 0.00248 0.00067 0.03222 26 1PY 0.01394 0.05016 0.01705 -0.06783 -0.06156 27 1PZ -0.03259 -0.10780 0.01346 -0.00162 0.00105 28 10 H 1S 0.02558 0.09003 -0.01164 -0.13207 -0.12574 29 11 H 1S 0.02724 0.11103 -0.02671 -0.01235 -0.01124 30 12 H 1S 0.02724 0.11103 0.02671 -0.01235 -0.01125 31 13 C 1S 0.05222 0.35896 -0.01758 0.12360 0.37734 32 1PX -0.01945 -0.06087 0.00836 0.00743 0.05494 33 1PY 0.00799 0.05524 0.01098 0.02089 0.07191 34 1PZ 0.00937 0.05374 -0.00333 -0.05400 -0.03715 35 14 H 1S 0.01689 0.13855 -0.00675 0.04647 0.17642 36 15 H 1S 0.02159 0.13695 -0.00996 0.08354 0.17207 37 16 C 1S 0.05222 0.35896 0.01758 0.12361 0.37732 38 1PX -0.01945 -0.06086 -0.00836 0.00743 0.05494 39 1PY -0.00798 -0.05524 0.01098 -0.02089 -0.07192 40 1PZ 0.00937 0.05374 0.00333 -0.05400 -0.03715 41 17 H 1S 0.01689 0.13855 0.00674 0.04647 0.17641 42 18 H 1S 0.02159 0.13695 0.00996 0.08355 0.17207 43 19 C 1S 0.32504 -0.12344 0.00000 -0.34899 0.26439 44 1PX 0.15291 -0.02533 0.00000 0.02597 -0.02737 45 1PY 0.00000 0.00000 0.24752 0.00000 0.00000 46 1PZ -0.11647 0.03708 0.00000 -0.03153 -0.00290 47 20 H 1S 0.10486 -0.03395 0.00000 -0.17253 0.10617 48 21 H 1S 0.09807 -0.04797 0.00000 -0.16040 0.12925 49 22 O 1S 0.46752 -0.14609 0.62314 -0.06570 0.07383 50 1PX 0.06428 0.03375 0.06026 0.17224 -0.13798 51 1PY -0.21098 0.05267 -0.08838 0.04853 -0.04368 52 1PZ -0.02830 -0.00903 -0.02987 -0.14559 0.08817 53 23 O 1S 0.46752 -0.14609 -0.62314 -0.06570 0.07382 54 1PX 0.06428 0.03375 -0.06026 0.17224 -0.13798 55 1PY 0.21098 -0.05267 -0.08838 -0.04853 0.04367 56 1PZ -0.02830 -0.00903 0.02987 -0.14559 0.08816 6 7 8 9 10 O O O O O Eigenvalues -- -0.94908 -0.87043 -0.80283 -0.79104 -0.76397 1 1 C 1S 0.07668 0.23727 0.32865 0.11735 -0.03509 2 1PX 0.04882 0.12804 -0.01405 -0.01645 0.05717 3 1PY 0.05663 -0.21591 0.23089 0.08181 0.07697 4 1PZ 0.00112 -0.09915 -0.03814 0.01024 0.02381 5 2 C 1S 0.45230 -0.02343 -0.09408 0.03303 0.36105 6 1PX 0.01607 -0.02607 0.00894 -0.18764 -0.01394 7 1PY 0.01382 -0.00337 0.00951 -0.00458 0.14017 8 1PZ 0.02253 -0.02528 -0.13878 0.21515 -0.03395 9 3 C 1S -0.45230 -0.02343 0.09408 -0.03303 0.36105 10 1PX -0.01606 -0.02607 -0.00894 0.18765 -0.01394 11 1PY 0.01382 0.00337 0.00951 -0.00459 -0.14017 12 1PZ -0.02253 -0.02528 0.13878 -0.21515 -0.03395 13 4 C 1S -0.07670 0.23727 -0.32866 -0.11734 -0.03509 14 1PX -0.04882 0.12804 0.01405 0.01645 0.05717 15 1PY 0.05663 0.21591 0.23089 0.08181 -0.07697 16 1PZ -0.00112 -0.09915 0.03814 -0.01024 0.02381 17 5 H 1S 0.07574 0.09175 0.25447 0.06882 0.02589 18 6 H 1S -0.07575 0.09175 -0.25447 -0.06881 0.02589 19 7 C 1S 0.23492 -0.03352 -0.17148 0.24720 -0.20687 20 1PX 0.03540 -0.01979 -0.01357 -0.02605 0.08248 21 1PY 0.16344 -0.00039 -0.11267 0.16071 0.22528 22 1PZ -0.09765 -0.00167 0.01287 -0.01337 -0.21257 23 8 H 1S 0.10299 -0.00965 -0.10077 0.15757 -0.14576 24 9 C 1S -0.23493 -0.03351 0.17148 -0.24721 -0.20687 25 1PX -0.03539 -0.01979 0.01357 0.02605 0.08248 26 1PY 0.16344 0.00039 -0.11267 0.16070 -0.22528 27 1PZ 0.09764 -0.00167 -0.01286 0.01336 -0.21257 28 10 H 1S -0.10300 -0.00965 0.10077 -0.15758 -0.14576 29 11 H 1S -0.21417 -0.01009 0.02476 -0.01589 0.25156 30 12 H 1S 0.21417 -0.01009 -0.02476 0.01589 0.25156 31 13 C 1S -0.24391 -0.05205 -0.05438 0.35172 -0.14282 32 1PX 0.06274 -0.02786 0.00246 0.02820 -0.16275 33 1PY 0.14452 -0.00739 0.02854 -0.19077 -0.15461 34 1PZ -0.05362 -0.01814 0.03820 -0.02743 0.11444 35 14 H 1S -0.11416 -0.03854 -0.02080 0.20035 -0.09679 36 15 H 1S -0.11510 -0.00765 -0.05707 0.20820 -0.08906 37 16 C 1S 0.24393 -0.05205 0.05438 -0.35172 -0.14283 38 1PX -0.06273 -0.02786 -0.00246 -0.02820 -0.16275 39 1PY 0.14452 0.00739 0.02854 -0.19077 0.15462 40 1PZ 0.05362 -0.01815 -0.03820 0.02743 0.11444 41 17 H 1S 0.11417 -0.03854 0.02081 -0.20035 -0.09679 42 18 H 1S 0.11511 -0.00765 0.05707 -0.20820 -0.08906 43 19 C 1S 0.00001 0.45532 0.00000 0.00000 0.04489 44 1PX 0.00000 -0.09981 0.00000 0.00000 -0.02776 45 1PY -0.06615 0.00000 -0.26662 -0.11490 0.00000 46 1PZ 0.00000 0.08104 0.00000 0.00000 0.01502 47 20 H 1S 0.00001 0.23969 0.00000 0.00000 0.01978 48 21 H 1S 0.00001 0.24182 0.00000 0.00000 0.03414 49 22 O 1S -0.09391 -0.36940 -0.11260 -0.05274 0.03240 50 1PX 0.05140 -0.10672 0.28448 0.13098 -0.01656 51 1PY 0.02174 -0.16947 0.06021 0.02512 0.03369 52 1PZ -0.02224 0.08360 -0.22151 -0.08144 0.03150 53 23 O 1S 0.09392 -0.36940 0.11260 0.05274 0.03240 54 1PX -0.05142 -0.10672 -0.28448 -0.13098 -0.01656 55 1PY 0.02175 0.16946 0.06020 0.02512 -0.03369 56 1PZ 0.02225 0.08360 0.22151 0.08144 0.03150 11 12 13 14 15 O O O O O Eigenvalues -- -0.65928 -0.63371 -0.62285 -0.60043 -0.58296 1 1 C 1S 0.06472 -0.02165 0.02559 -0.04050 0.04668 2 1PX 0.12123 0.00840 0.16646 -0.11774 -0.17514 3 1PY 0.26246 -0.02191 0.08729 -0.03095 0.15610 4 1PZ -0.19195 0.19697 0.06417 0.06220 0.04465 5 2 C 1S -0.02984 0.00956 -0.05298 -0.21660 -0.01629 6 1PX -0.06080 -0.08090 -0.03304 0.04078 0.05471 7 1PY 0.13825 0.18867 -0.25072 -0.17422 -0.00358 8 1PZ -0.05703 -0.03765 -0.06714 0.13937 0.11540 9 3 C 1S -0.02984 0.00956 -0.05297 0.21660 -0.01627 10 1PX -0.06080 -0.08091 -0.03303 -0.04079 0.05470 11 1PY -0.13825 -0.18867 0.25072 -0.17423 0.00357 12 1PZ -0.05703 -0.03766 -0.06715 -0.13937 0.11539 13 4 C 1S 0.06472 -0.02165 0.02559 0.04050 0.04669 14 1PX 0.12124 0.00840 0.16647 0.11774 -0.17513 15 1PY -0.26246 0.02191 -0.08729 -0.03093 -0.15610 16 1PZ -0.19195 0.19697 0.06417 -0.06220 0.04464 17 5 H 1S 0.26060 -0.08413 0.06548 -0.10084 0.02212 18 6 H 1S 0.26060 -0.08413 0.06548 0.10083 0.02213 19 7 C 1S 0.05390 -0.00800 -0.04291 0.21907 -0.01584 20 1PX -0.10851 -0.15338 0.03075 -0.05128 0.07417 21 1PY 0.02653 0.12054 -0.16744 0.11700 0.05064 22 1PZ 0.16169 0.12361 -0.17854 0.14179 -0.02786 23 8 H 1S 0.14276 0.14279 -0.16491 0.23310 -0.02609 24 9 C 1S 0.05389 -0.00801 -0.04292 -0.21907 -0.01585 25 1PX -0.10851 -0.15338 0.03076 0.05128 0.07418 26 1PY -0.02652 -0.12053 0.16744 0.11699 -0.05063 27 1PZ 0.16169 0.12361 -0.17854 -0.14179 -0.02787 28 10 H 1S 0.14276 0.14279 -0.16492 -0.23310 -0.02610 29 11 H 1S 0.08871 0.13483 -0.17685 0.24163 -0.02271 30 12 H 1S 0.08871 0.13483 -0.17686 -0.24163 -0.02272 31 13 C 1S -0.00608 0.01661 -0.00638 -0.17499 0.00376 32 1PX -0.00240 0.06724 -0.17460 -0.17800 0.25285 33 1PY -0.06057 -0.07450 0.13660 0.06651 0.01711 34 1PZ -0.16293 -0.14032 0.01397 0.07573 0.24977 35 14 H 1S -0.02453 0.03404 -0.13341 -0.18494 0.20827 36 15 H 1S 0.12072 0.10591 -0.03388 -0.13567 -0.17832 37 16 C 1S -0.00608 0.01661 -0.00637 0.17499 0.00377 38 1PX -0.00240 0.06724 -0.17459 0.17798 0.25286 39 1PY 0.06056 0.07450 -0.13660 0.06650 -0.01709 40 1PZ -0.16293 -0.14032 0.01397 -0.07576 0.24976 41 17 H 1S -0.02452 0.03404 -0.13341 0.18493 0.20829 42 18 H 1S 0.12072 0.10590 -0.03387 0.13569 -0.17832 43 19 C 1S 0.09747 -0.00444 0.02942 0.00000 0.12702 44 1PX -0.23963 0.31395 0.09384 0.00000 -0.20112 45 1PY 0.00000 0.00000 0.00000 -0.16215 -0.00001 46 1PZ 0.12842 0.32143 0.34890 -0.00002 0.28764 47 20 H 1S 0.12420 0.23469 0.24643 -0.00001 0.24726 48 21 H 1S 0.17436 -0.26294 -0.11218 0.00000 0.14144 49 22 O 1S 0.15155 -0.07771 0.09681 0.02413 -0.07531 50 1PX -0.06179 0.24033 0.10886 0.13968 0.25661 51 1PY 0.27072 -0.07591 0.16947 0.03867 0.08838 52 1PZ -0.02467 0.20604 0.20626 -0.11919 -0.14852 53 23 O 1S 0.15155 -0.07772 0.09681 -0.02413 -0.07531 54 1PX -0.06179 0.24032 0.10885 -0.13969 0.25660 55 1PY -0.27072 0.07591 -0.16947 0.03868 -0.08837 56 1PZ -0.02467 0.20605 0.20626 0.11919 -0.14851 16 17 18 19 20 O O O O O Eigenvalues -- -0.56833 -0.55524 -0.53053 -0.50637 -0.49871 1 1 C 1S 0.17746 0.06649 0.01946 -0.06249 -0.04781 2 1PX 0.20387 0.18548 0.06177 -0.00684 -0.03534 3 1PY 0.11485 -0.15442 -0.06354 -0.01903 0.34523 4 1PZ -0.21255 -0.20539 0.00679 0.02021 -0.17637 5 2 C 1S -0.12194 -0.01257 -0.01952 -0.07400 -0.01714 6 1PX -0.06190 0.08877 -0.26866 -0.10360 -0.03692 7 1PY -0.05809 0.03929 -0.03040 0.41583 -0.00476 8 1PZ 0.00026 0.05618 0.30467 -0.10071 0.09422 9 3 C 1S 0.12194 -0.01256 -0.01952 0.07399 -0.01714 10 1PX 0.06189 0.08876 -0.26867 0.10360 -0.03693 11 1PY -0.05808 -0.03930 0.03040 0.41584 0.00475 12 1PZ -0.00026 0.05618 0.30467 0.10071 0.09421 13 4 C 1S -0.17746 0.06649 0.01946 0.06248 -0.04781 14 1PX -0.20388 0.18547 0.06176 0.00683 -0.03534 15 1PY 0.11484 0.15442 0.06354 -0.01904 -0.34523 16 1PZ 0.21255 -0.20539 0.00680 -0.02021 -0.17636 17 5 H 1S 0.30047 0.08345 -0.01313 -0.03794 0.22646 18 6 H 1S -0.30047 0.08345 -0.01313 0.03794 0.22645 19 7 C 1S 0.09772 -0.00391 -0.00222 -0.02654 0.03591 20 1PX -0.07242 0.04758 0.00757 -0.16032 0.10536 21 1PY 0.05145 0.05202 0.29774 0.02368 -0.11995 22 1PZ 0.09714 0.07312 -0.24650 0.24984 -0.13611 23 8 H 1S 0.14078 0.03902 -0.03444 0.18548 -0.13701 24 9 C 1S -0.09772 -0.00392 -0.00222 0.02654 0.03591 25 1PX 0.07242 0.04759 0.00757 0.16033 0.10536 26 1PY 0.05145 -0.05202 -0.29775 0.02367 0.11995 27 1PZ -0.09714 0.07311 -0.24650 -0.24984 -0.13610 28 10 H 1S -0.14079 0.03901 -0.03443 -0.18548 -0.13700 29 11 H 1S 0.09178 0.00687 -0.03052 -0.28768 -0.01071 30 12 H 1S -0.09179 0.00687 -0.03053 0.28767 -0.01072 31 13 C 1S -0.03321 -0.01795 -0.00900 0.03500 -0.04581 32 1PX -0.02814 0.20083 0.20869 -0.07275 0.11588 33 1PY 0.00587 -0.04758 0.25225 0.01421 -0.11720 34 1PZ 0.11393 0.24410 -0.21462 0.21273 -0.10013 35 14 H 1S -0.00914 0.18686 0.01809 0.01879 0.05513 36 15 H 1S -0.10309 -0.16394 0.06795 -0.12908 0.08163 37 16 C 1S 0.03321 -0.01794 -0.00900 -0.03500 -0.04581 38 1PX 0.02813 0.20084 0.20869 0.07275 0.11588 39 1PY 0.00587 0.04759 -0.25225 0.01420 0.11720 40 1PZ -0.11393 0.24408 -0.21461 -0.21274 -0.10013 41 17 H 1S 0.00914 0.18686 0.01810 -0.01879 0.05514 42 18 H 1S 0.10310 -0.16393 0.06794 0.12909 0.08162 43 19 C 1S 0.00000 -0.09119 -0.01951 0.00000 0.06354 44 1PX 0.00000 0.24857 -0.05962 0.00000 0.34596 45 1PY 0.32826 0.00000 0.00000 -0.07746 0.00000 46 1PZ 0.00000 0.05957 -0.03571 0.00000 -0.08014 47 20 H 1S 0.00000 0.01413 -0.04574 0.00000 0.00258 48 21 H 1S 0.00000 -0.23473 0.04152 0.00000 -0.20569 49 22 O 1S -0.07702 0.14277 0.04137 0.04151 -0.11144 50 1PX -0.26701 -0.22135 -0.05044 0.02716 -0.01208 51 1PY -0.11618 0.08715 0.06625 0.11515 -0.26826 52 1PZ 0.17571 0.24042 0.04714 0.01761 -0.01995 53 23 O 1S 0.07701 0.14277 0.04137 -0.04151 -0.11144 54 1PX 0.26702 -0.22135 -0.05044 -0.02715 -0.01208 55 1PY -0.11618 -0.08716 -0.06625 0.11515 0.26826 56 1PZ -0.17572 0.24042 0.04714 -0.01761 -0.01994 21 22 23 24 25 O O O O O Eigenvalues -- -0.49243 -0.48473 -0.46346 -0.46266 -0.44427 1 1 C 1S -0.02769 -0.07191 0.02871 -0.01881 0.03920 2 1PX -0.02617 0.11545 -0.10822 -0.24123 0.11527 3 1PY 0.18909 0.03315 0.00447 -0.16311 0.05128 4 1PZ -0.08481 -0.16972 -0.14073 -0.23029 0.03389 5 2 C 1S 0.00901 0.00821 -0.01320 0.02008 -0.03728 6 1PX 0.03065 0.03804 0.12789 0.17213 -0.00522 7 1PY -0.04118 -0.06143 0.16881 -0.03157 0.07841 8 1PZ -0.02316 0.02146 0.07616 0.15407 0.07258 9 3 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18 6 H 1S 0.04537 0.04800 0.08051 -0.03771 0.04401 19 7 C 1S 0.29871 0.02817 0.27092 0.23575 -0.31994 20 1PX 0.02682 -0.03487 -0.00878 -0.07300 0.08568 21 1PY 0.08246 0.04716 -0.00687 -0.19129 -0.25138 22 1PZ -0.11994 0.07936 -0.07301 0.13981 -0.07893 23 8 H 1S -0.18244 -0.11375 -0.15271 -0.20522 0.39961 24 9 C 1S -0.29872 0.02818 -0.27092 -0.23575 -0.31993 25 1PX -0.02682 -0.03487 0.00878 0.07300 0.08571 26 1PY 0.08247 -0.04716 -0.00687 -0.19129 0.25140 27 1PZ 0.11993 0.07935 0.07301 -0.13981 -0.07897 28 10 H 1S 0.18246 -0.11376 0.15271 0.20522 0.39964 29 11 H 1S -0.21434 0.32857 0.03720 0.38560 -0.13103 30 12 H 1S 0.21438 0.32857 -0.03719 -0.38559 -0.13101 31 13 C 1S -0.20170 0.28135 0.32140 -0.14241 0.16122 32 1PX -0.17241 0.10696 0.14854 -0.07762 0.01677 33 1PY 0.02365 -0.18216 -0.08311 -0.07651 -0.09411 34 1PZ -0.13339 -0.08121 -0.13601 0.02012 -0.03470 35 14 H 1S 0.32000 -0.26354 -0.28884 0.11471 -0.11081 36 15 H 1S 0.01570 -0.26843 -0.30966 0.07097 -0.13106 37 16 C 1S 0.20169 0.28136 -0.32139 0.14241 0.16120 38 1PX 0.17240 0.10697 -0.14853 0.07762 0.01677 39 1PY 0.02365 0.18216 -0.08310 -0.07651 0.09412 40 1PZ 0.13338 -0.08122 0.13601 -0.02012 -0.03471 41 17 H 1S -0.31998 -0.26355 0.28883 -0.11471 -0.11080 42 18 H 1S -0.01569 -0.26843 0.30965 -0.07097 -0.13106 43 19 C 1S 0.00000 0.00014 0.00000 0.00000 0.01495 44 1PX 0.00000 -0.00008 0.00000 0.00000 0.00235 45 1PY -0.00544 0.00000 -0.00799 0.00789 0.00000 46 1PZ 0.00000 -0.00405 0.00000 0.00000 0.01474 47 20 H 1S 0.00000 0.00624 0.00000 0.00000 -0.02994 48 21 H 1S 0.00000 -0.00045 0.00000 0.00000 -0.00204 49 22 O 1S 0.00311 0.00120 0.00206 -0.00053 0.00128 50 1PX -0.00087 0.00562 -0.00270 0.00567 0.00564 51 1PY -0.00636 -0.00039 -0.00455 0.00606 0.00167 52 1PZ -0.00141 -0.00643 0.00570 0.00059 -0.00717 53 23 O 1S -0.00311 0.00120 -0.00206 0.00053 0.00128 54 1PX 0.00086 0.00562 0.00270 -0.00567 0.00564 55 1PY -0.00636 0.00039 -0.00455 0.00606 -0.00167 56 1PZ 0.00141 -0.00643 -0.00570 -0.00059 -0.00717 56 V 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15 H 0.129014 16 C -0.262721 17 H 0.142668 18 H 0.129014 19 C 0.212761 20 H 0.126375 21 H 0.127333 22 O -0.421469 23 O -0.421469 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.178977 2 C 0.028653 3 C 0.028655 4 C 0.178976 7 C -0.028356 9 C -0.028359 13 C 0.008961 16 C 0.008961 19 C 0.466470 22 O -0.421469 23 O -0.421469 APT charges: 1 1 C -0.001942 2 C -0.104597 3 C -0.104595 4 C -0.001943 5 H 0.180919 6 H 0.180919 7 C -0.171571 8 H 0.143215 9 C -0.171574 10 H 0.143215 11 H 0.133250 12 H 0.133250 13 C -0.262721 14 H 0.142669 15 H 0.129014 16 C -0.262721 17 H 0.142668 18 H 0.129014 19 C 0.212761 20 H 0.126375 21 H 0.127333 22 O -0.421469 23 O -0.421469 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.178977 2 C 0.028653 3 C 0.028655 4 C 0.178976 7 C -0.028356 9 C -0.028359 13 C 0.008961 16 C 0.008961 19 C 0.466470 22 O -0.421469 23 O -0.421469 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1318 Y= 0.0000 Z= -0.8285 Tot= 1.4027 N-N= 3.820534518818D+02 E-N=-6.878416568674D+02 KE=-3.753852637928D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.167626 -1.025803 2 O -1.087301 -1.118696 3 O -1.058007 -0.868537 4 O -0.965448 -0.963149 5 O -0.954079 -0.975524 6 O -0.949084 -0.987187 7 O -0.870435 -0.802751 8 O -0.802827 -0.747558 9 O -0.791041 -0.809041 10 O -0.763970 -0.794252 11 O -0.659284 -0.634998 12 O -0.633710 -0.604556 13 O -0.622847 -0.606568 14 O -0.600425 -0.640688 15 O -0.582963 -0.549321 16 O -0.568329 -0.542242 17 O -0.555235 -0.510335 18 O -0.530532 -0.500502 19 O -0.506371 -0.530894 20 O -0.498712 -0.476378 21 O -0.492431 -0.499050 22 O -0.484731 -0.337287 23 O -0.463459 -0.417543 24 O -0.462659 -0.472865 25 O -0.444266 -0.398719 26 O -0.430738 -0.451169 27 O -0.423276 -0.446139 28 O -0.390129 -0.390547 29 O -0.311603 -0.374422 30 O -0.300407 -0.292543 31 V 0.017751 -0.303646 32 V 0.024112 -0.279425 33 V 0.061011 -0.189874 34 V 0.082994 -0.150568 35 V 0.087260 -0.259046 36 V 0.112030 -0.134230 37 V 0.143691 -0.214616 38 V 0.148526 -0.228427 39 V 0.163032 -0.121694 40 V 0.171483 -0.196512 41 V 0.172504 -0.222027 42 V 0.183235 -0.200304 43 V 0.184400 -0.270905 44 V 0.188875 -0.271793 45 V 0.191748 -0.245458 46 V 0.204403 -0.223699 47 V 0.208452 -0.236605 48 V 0.208945 -0.255311 49 V 0.212381 -0.251558 50 V 0.217584 -0.270416 51 V 0.220404 -0.265646 52 V 0.226663 -0.262328 53 V 0.230511 -0.257312 54 V 0.235118 -0.242467 55 V 0.240769 -0.243793 56 V 0.241672 -0.214847 Total kinetic energy from orbitals=-3.753852637928D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 49.763 0.000 81.913 -7.641 0.000 64.967 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 0.013606363 0.005654292 -0.010546624 2 6 -0.013669908 -0.005494973 0.010584512 3 6 -0.013669398 0.005494855 0.010585002 4 6 0.013605546 -0.005654235 -0.010546817 5 1 0.000003629 -0.000025472 -0.000013452 6 1 0.000003928 0.000025488 -0.000013480 7 6 0.000016857 -0.000104385 -0.000016331 8 1 0.000016255 0.000003861 0.000008784 9 6 0.000017135 0.000104636 -0.000016514 10 1 0.000016069 -0.000003869 0.000008674 11 1 -0.000013088 0.000054355 -0.000012002 12 1 -0.000012886 -0.000054492 -0.000012121 13 6 -0.000053975 0.000110623 0.000102905 14 1 0.000058679 0.000005353 -0.000032382 15 1 0.000006916 0.000029787 -0.000056074 16 6 -0.000053756 -0.000110473 0.000102959 17 1 0.000058644 -0.000005443 -0.000032282 18 1 0.000006844 -0.000029818 -0.000055908 19 6 -0.000024706 -0.000000114 -0.000012457 20 1 0.000008458 -0.000000020 0.000007659 21 1 0.000012879 -0.000000035 0.000004325 22 8 0.000029722 0.000001859 -0.000019188 23 8 0.000029793 -0.000001779 -0.000019188 ------------------------------------------------------------------- Cartesian Forces: Max 0.013669908 RMS 0.004365439 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012367366 RMS 0.001543629 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 --- -0.02921 0.00084 0.00299 0.00492 0.00501 Eigenvalues --- 0.00748 0.00900 0.00934 0.01162 0.01262 Eigenvalues --- 0.01491 0.01569 0.01795 0.01855 0.02169 Eigenvalues --- 0.02398 0.02542 0.02607 0.02732 0.02853 Eigenvalues --- 0.03460 0.04239 0.04817 0.04931 0.05146 Eigenvalues --- 0.05223 0.05654 0.05695 0.06519 0.06753 Eigenvalues --- 0.07116 0.07518 0.08543 0.08933 0.09902 Eigenvalues --- 0.10213 0.10397 0.10731 0.12572 0.19331 Eigenvalues --- 0.21247 0.22106 0.22817 0.23531 0.23937 Eigenvalues --- 0.24827 0.25122 0.25161 0.26318 0.26591 Eigenvalues --- 0.26865 0.27602 0.28137 0.29604 0.30628 Eigenvalues --- 0.32090 0.32485 0.35404 0.36146 0.42161 Eigenvalues --- 0.53220 0.53563 0.60840 Eigenvectors required to have negative eigenvalues: R1 R9 D12 D10 D14 1 -0.50543 -0.47658 0.22625 0.20358 -0.19993 R10 D8 D18 R5 D72 1 -0.18194 -0.17500 -0.17336 -0.15468 0.14963 RFO step: Lambda0=8.440504691D-03 Lambda=-2.49640473D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.952 Iteration 1 RMS(Cart)= 0.02511169 RMS(Int)= 0.00161154 Iteration 2 RMS(Cart)= 0.00124759 RMS(Int)= 0.00096016 Iteration 3 RMS(Cart)= 0.00000191 RMS(Int)= 0.00096016 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00096016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.15740 0.01237 0.00000 -0.15879 -0.15947 3.99793 R2 2.60469 -0.00151 0.00000 0.03605 0.03628 2.64097 R3 2.02444 -0.00137 0.00000 0.00177 0.00246 2.02690 R4 2.66699 0.00018 0.00000 0.00226 0.00255 2.66953 R5 4.39503 0.00548 0.00000 0.03973 0.04035 4.43538 R6 2.58689 0.00076 0.00000 0.03374 0.03403 2.62092 R7 2.05942 0.00005 0.00000 -0.00041 -0.00041 2.05901 R8 2.85161 0.00025 0.00000 0.00398 0.00426 2.85588 R9 4.15740 0.01139 0.00000 -0.15285 -0.15450 4.00290 R10 4.39503 0.00541 0.00000 0.02751 0.02784 4.42287 R11 2.58689 0.00051 0.00000 0.03335 0.03343 2.62032 R12 2.05942 0.00005 0.00000 -0.00037 -0.00037 2.05905 R13 2.85161 -0.00062 0.00000 0.00354 0.00269 2.85431 R14 2.02444 -0.00078 0.00000 0.00158 0.00245 2.02690 R15 2.66698 0.00021 0.00000 0.00123 0.00150 2.66848 R16 4.27712 0.00134 0.00000 0.09660 0.09728 4.37439 R17 2.05264 0.00001 0.00000 -0.00054 -0.00054 2.05209 R18 2.70300 0.00142 0.00000 -0.04037 -0.03997 2.66304 R19 2.05264 0.00001 0.00000 -0.00048 -0.00048 2.05216 R20 2.10151 -0.00006 0.00000 -0.00200 -0.00200 2.09951 R21 2.08952 0.00017 0.00000 0.00004 -0.00020 2.08931 R22 2.91332 0.00080 0.00000 0.00199 0.00220 2.91552 R23 2.10151 -0.00006 0.00000 -0.00184 -0.00184 2.09967 R24 2.08952 0.00006 0.00000 -0.00046 -0.00046 2.08906 R25 2.07439 0.00001 0.00000 0.00037 0.00037 2.07476 R26 2.07329 0.00001 0.00000 0.00016 0.00016 2.07346 R27 2.74801 -0.00044 0.00000 -0.00305 -0.00370 2.74431 R28 2.74801 -0.00044 0.00000 -0.00264 -0.00334 2.74466 A1 1.88349 -0.00066 0.00000 0.00164 0.00075 1.88424 A2 1.75479 0.00149 0.00000 0.02729 0.02745 1.78225 A3 2.33977 0.00169 0.00000 -0.03532 -0.03871 2.30107 A4 1.91460 0.00007 0.00000 -0.00845 -0.00899 1.90560 A5 1.95196 -0.00081 0.00000 -0.00998 -0.01564 1.93633 A6 1.67262 0.00049 0.00000 0.04353 0.04495 1.71757 A7 1.70327 -0.00023 0.00000 0.00845 0.00785 1.71112 A8 1.63412 -0.00046 0.00000 0.03270 0.03286 1.66698 A9 2.13601 -0.00070 0.00000 0.04677 0.04591 2.18192 A10 1.37302 0.00023 0.00000 0.01168 0.01220 1.38521 A11 1.47071 0.00050 0.00000 0.02713 0.02841 1.49912 A12 2.10630 0.00037 0.00000 -0.01033 -0.01138 2.09492 A13 2.11390 -0.00059 0.00000 -0.02249 -0.02486 2.08904 A14 2.01211 0.00026 0.00000 0.00378 0.00287 2.01498 A15 1.67262 0.00069 0.00000 0.04254 0.04394 1.71657 A16 1.70327 -0.00036 0.00000 0.00959 0.00891 1.71218 A17 1.63412 -0.00059 0.00000 0.02910 0.02904 1.66317 A18 2.13601 -0.00024 0.00000 0.04679 0.04657 2.18258 A19 1.37302 0.00028 0.00000 0.01293 0.01359 1.38661 A20 1.47070 -0.00015 0.00000 0.02227 0.02243 1.49313 A21 2.10630 0.00036 0.00000 -0.01036 -0.01146 2.09484 A22 2.11390 -0.00040 0.00000 -0.02083 -0.02272 2.09117 A23 2.01211 0.00011 0.00000 0.00333 0.00241 2.01453 A24 1.88349 -0.00008 0.00000 0.00105 0.00115 1.88464 A25 2.33977 0.00093 0.00000 -0.03430 -0.03819 2.30158 A26 1.91460 -0.00008 0.00000 -0.00780 -0.00827 1.90633 A27 1.75478 0.00118 0.00000 0.02706 0.02664 1.78142 A28 1.95197 -0.00018 0.00000 -0.00703 -0.01106 1.94090 A29 0.98444 -0.00117 0.00000 -0.01481 -0.01512 0.96933 A30 1.83994 0.00173 0.00000 -0.06065 -0.06240 1.77754 A31 2.12099 -0.00016 0.00000 -0.01024 -0.00993 2.11107 A32 2.06619 0.00031 0.00000 -0.00901 -0.00975 2.05644 A33 2.07728 -0.00014 0.00000 0.01962 0.01998 2.09727 A34 2.06619 0.00005 0.00000 -0.00887 -0.00980 2.05639 A35 2.12099 0.00000 0.00000 -0.01022 -0.00971 2.11128 A36 2.07728 -0.00003 0.00000 0.01956 0.01995 2.09723 A37 1.87231 -0.00033 0.00000 0.00623 0.00618 1.87849 A38 1.94079 -0.00057 0.00000 -0.00194 -0.00213 1.93866 A39 1.97618 0.00073 0.00000 -0.01028 -0.01067 1.96551 A40 1.83710 0.00029 0.00000 0.00319 0.00331 1.84041 A41 1.90475 -0.00017 0.00000 0.00222 0.00247 1.90722 A42 1.92630 0.00002 0.00000 0.00182 0.00207 1.92838 A43 1.69890 0.00139 0.00000 -0.00449 -0.00473 1.69416 A44 1.97618 0.00011 0.00000 -0.01038 -0.01140 1.96478 A45 1.87231 0.00005 0.00000 0.00593 0.00629 1.87860 A46 1.94079 -0.00012 0.00000 -0.00028 -0.00004 1.94075 A47 1.90475 -0.00011 0.00000 0.00203 0.00222 1.90697 A48 1.92630 0.00006 0.00000 0.00179 0.00223 1.92853 A49 1.83710 0.00001 0.00000 0.00202 0.00184 1.83894 A50 2.03113 -0.00001 0.00000 -0.00071 -0.00071 2.03042 A51 1.89582 -0.00007 0.00000 0.00144 0.00165 1.89747 A52 1.89582 -0.00011 0.00000 0.00111 0.00129 1.89711 A53 1.88781 0.00027 0.00000 -0.00110 -0.00099 1.88682 A54 1.88781 0.00031 0.00000 -0.00125 -0.00110 1.88670 A55 1.85811 -0.00043 0.00000 0.00060 -0.00011 1.85801 A56 1.86495 0.00022 0.00000 0.00548 0.00598 1.87094 A57 1.86495 0.00028 0.00000 0.00543 0.00591 1.87086 D1 -1.00602 0.00020 0.00000 0.00980 0.00988 -0.99614 D2 -3.13669 -0.00024 0.00000 0.00907 0.00904 -3.12766 D3 1.11985 -0.00040 0.00000 -0.00179 -0.00147 1.11838 D4 0.99877 0.00070 0.00000 0.01308 0.01250 1.01126 D5 -1.13191 0.00025 0.00000 0.01235 0.01165 -1.12026 D6 3.12464 0.00010 0.00000 0.00149 0.00114 3.12578 D7 0.00002 0.00028 0.00000 0.00000 0.00030 0.00031 D8 -1.70453 0.00337 0.00000 -0.11095 -0.10971 -1.81424 D9 1.89651 0.00157 0.00000 0.02825 0.02787 1.92438 D10 1.70456 -0.00351 0.00000 0.12452 0.12308 1.82764 D11 0.00001 -0.00043 0.00000 0.01357 0.01307 0.01309 D12 -2.68213 -0.00222 0.00000 0.15277 0.15066 -2.53147 D13 -1.89649 -0.00115 0.00000 -0.02850 -0.02769 -1.92417 D14 2.68215 0.00194 0.00000 -0.13945 -0.13770 2.54445 D15 0.00000 0.00015 0.00000 -0.00025 -0.00011 -0.00011 D16 -1.91043 -0.00035 0.00000 0.01065 0.01168 -1.89874 D17 0.07077 -0.00037 0.00000 0.02232 0.02218 0.09295 D18 2.86191 0.00209 0.00000 -0.10177 -0.10213 2.75979 D19 -1.78087 -0.00009 0.00000 -0.02941 -0.02946 -1.81033 D20 1.15197 -0.00006 0.00000 -0.02506 -0.02536 1.12661 D21 -1.67011 -0.00006 0.00000 -0.03407 -0.03407 -1.70419 D22 1.26273 -0.00003 0.00000 -0.02972 -0.02997 1.23275 D23 0.00663 0.00004 0.00000 0.00561 0.00523 0.01186 D24 2.93948 0.00007 0.00000 0.00996 0.00933 2.94881 D25 2.79511 0.00025 0.00000 -0.09104 -0.09039 2.70473 D26 -0.55523 0.00028 0.00000 -0.08670 -0.08629 -0.64152 D27 -1.19971 -0.00048 0.00000 0.01711 0.01637 -1.18334 D28 2.98097 -0.00044 0.00000 0.01690 0.01636 2.99732 D29 0.98088 -0.00041 0.00000 0.01126 0.01058 0.99146 D30 -1.64606 0.00041 0.00000 0.01742 0.01842 -1.62764 D31 2.53463 0.00045 0.00000 0.01720 0.01840 2.55302 D32 0.53454 0.00048 0.00000 0.01156 0.01262 0.54716 D33 0.52898 -0.00027 0.00000 0.08515 0.08454 0.61352 D34 -1.57352 -0.00023 0.00000 0.08494 0.08452 -1.48900 D35 2.70958 -0.00021 0.00000 0.07929 0.07874 2.78832 D36 -2.94777 -0.00004 0.00000 -0.00895 -0.00928 -2.95706 D37 1.23291 0.00000 0.00000 -0.00916 -0.00930 1.22361 D38 -0.76718 0.00002 0.00000 -0.01480 -0.01508 -0.78225 D39 1.00599 -0.00048 0.00000 -0.00991 -0.01039 0.99560 D40 -0.99880 -0.00089 0.00000 -0.01361 -0.01359 -1.01239 D41 3.13666 -0.00003 0.00000 -0.00921 -0.00961 3.12705 D42 1.13188 -0.00044 0.00000 -0.01290 -0.01281 1.11907 D43 -1.11988 -0.00008 0.00000 0.00071 -0.00017 -1.12005 D44 -3.12467 -0.00048 0.00000 -0.00299 -0.00337 -3.12803 D45 2.43710 -0.00027 0.00000 0.00240 0.00283 2.43994 D46 -1.76415 0.00030 0.00000 0.00390 0.00502 -1.75913 D47 0.28232 0.00040 0.00000 -0.00160 -0.00107 0.28125 D48 -1.15197 -0.00007 0.00000 0.02666 0.02681 -1.12516 D49 1.78087 0.00002 0.00000 0.03161 0.03161 1.81248 D50 -1.26271 0.00031 0.00000 0.03228 0.03316 -1.22955 D51 1.67013 0.00040 0.00000 0.03724 0.03796 1.70808 D52 -2.93947 -0.00016 0.00000 -0.00908 -0.00850 -2.94797 D53 -0.00663 -0.00007 0.00000 -0.00412 -0.00370 -0.01033 D54 0.55524 -0.00041 0.00000 0.08371 0.08317 0.63841 D55 -2.79511 -0.00032 0.00000 0.08867 0.08797 -2.70714 D56 -2.98100 0.00067 0.00000 -0.01030 -0.00955 -2.99055 D57 -0.98092 0.00053 0.00000 -0.00396 -0.00319 -0.98411 D58 1.19968 0.00066 0.00000 -0.01101 -0.01026 1.18942 D59 -2.53466 -0.00021 0.00000 -0.01018 -0.01103 -2.54569 D60 -0.53458 -0.00035 0.00000 -0.00383 -0.00467 -0.53925 D61 1.64602 -0.00022 0.00000 -0.01089 -0.01173 1.63429 D62 1.57348 0.00029 0.00000 -0.07519 -0.07471 1.49878 D63 -2.70962 0.00015 0.00000 -0.06885 -0.06835 -2.77797 D64 -0.52902 0.00028 0.00000 -0.07590 -0.07541 -0.60443 D65 -1.23295 0.00000 0.00000 0.01519 0.01529 -1.21766 D66 0.76714 -0.00014 0.00000 0.02153 0.02165 0.78878 D67 2.94774 -0.00001 0.00000 0.01448 0.01458 2.96232 D68 1.11020 -0.00185 0.00000 0.11726 0.11349 1.22370 D69 -2.49791 0.00000 0.00000 -0.02441 -0.02576 -2.52367 D70 -0.07078 0.00014 0.00000 -0.02191 -0.02199 -0.09277 D71 1.91042 0.00058 0.00000 -0.01077 -0.01116 1.89926 D72 -2.86193 -0.00154 0.00000 0.09204 0.09326 -2.76867 D73 -0.39133 -0.00051 0.00000 0.00108 0.00052 -0.39081 D74 0.52052 0.00157 0.00000 -0.07844 -0.07809 0.44243 D75 0.00001 0.00010 0.00000 0.00001 0.00027 0.00027 D76 -2.93817 0.00001 0.00000 -0.00129 -0.00091 -2.93908 D77 2.93818 0.00012 0.00000 0.00070 0.00072 2.93890 D78 0.00001 0.00003 0.00000 -0.00060 -0.00046 -0.00045 D79 0.55296 0.00104 0.00000 -0.00506 -0.00426 0.54870 D80 2.57485 0.00053 0.00000 0.00314 0.00385 2.57871 D81 -1.65537 0.00050 0.00000 0.00846 0.00969 -1.64568 D82 0.00002 -0.00005 0.00000 -0.00583 -0.00582 -0.00580 D83 2.08400 0.00000 0.00000 -0.00358 -0.00367 2.08033 D84 -2.18838 -0.00002 0.00000 0.00102 0.00108 -2.18730 D85 -2.08394 0.00002 0.00000 -0.00864 -0.00848 -2.09242 D86 0.00003 0.00007 0.00000 -0.00640 -0.00632 -0.00629 D87 2.01084 0.00005 0.00000 -0.00180 -0.00157 2.00927 D88 2.18843 -0.00024 0.00000 -0.01477 -0.01506 2.17337 D89 -2.01078 -0.00019 0.00000 -0.01253 -0.01290 -2.02369 D90 0.00003 -0.00021 0.00000 -0.00793 -0.00815 -0.00812 D91 1.92718 0.00009 0.00000 -0.03302 -0.03311 1.89407 D92 -2.13678 0.00021 0.00000 -0.03367 -0.03357 -2.17035 D93 -0.11145 0.00048 0.00000 -0.03535 -0.03538 -0.14684 D94 -1.92718 -0.00003 0.00000 0.03265 0.03280 -1.89438 D95 2.13678 -0.00014 0.00000 0.03363 0.03357 2.17036 D96 0.11146 -0.00039 0.00000 0.03521 0.03532 0.14677 Item Value Threshold Converged? Maximum Force 0.012367 0.000450 NO RMS Force 0.001544 0.000300 NO Maximum Displacement 0.110684 0.001800 NO RMS Displacement 0.025601 0.001200 NO Predicted change in Energy= 3.715553D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.608285 -0.699366 -0.951418 2 6 0 -0.977149 -1.351867 0.288122 3 6 0 -0.978800 1.351925 0.290047 4 6 0 0.608142 0.698176 -0.951394 5 1 0 0.292031 -1.414880 -1.685227 6 1 0 0.282317 1.414060 -1.680634 7 6 0 -0.601060 -0.704963 1.455875 8 1 0 -0.138434 -1.250862 2.272697 9 6 0 -0.601795 0.704256 1.456703 10 1 0 -0.140082 1.249662 2.274416 11 1 0 -0.822004 2.425272 0.187229 12 1 0 -0.819943 -2.425043 0.184370 13 6 0 -2.076572 0.771642 -0.569941 14 1 0 -3.046141 1.140477 -0.172137 15 1 0 -2.016946 1.157100 -1.604472 16 6 0 -2.079006 -0.771179 -0.567818 17 1 0 -3.047363 -1.135616 -0.162841 18 1 0 -2.029013 -1.159771 -1.601544 19 6 0 2.406538 0.000150 0.311348 20 1 0 2.256898 0.000425 1.399018 21 1 0 3.447057 0.000619 -0.036826 22 8 0 1.743296 -1.163442 -0.250007 23 8 0 1.742253 1.163241 -0.250298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.115614 0.000000 3 C 2.875390 2.703794 0.000000 4 C 1.397542 2.872669 2.118241 0.000000 5 H 1.072592 2.347104 3.629315 2.259081 0.000000 6 H 2.259332 3.621134 2.340483 1.072587 2.828961 7 C 2.693995 1.386931 2.394292 3.037419 3.341874 8 H 3.355094 2.156892 3.378108 3.840688 3.984641 9 C 3.038667 2.394601 1.386613 2.694980 3.893763 10 H 3.842496 3.378462 2.156764 3.357056 4.792211 11 H 3.620167 3.781671 1.089601 2.514884 4.415194 12 H 2.511536 1.089580 3.781784 3.617165 2.398397 13 C 3.085101 2.540530 1.510434 2.712672 3.411015 14 H 4.164989 3.271750 2.128902 3.762533 4.467962 15 H 3.280972 3.310288 2.169079 2.743758 3.457307 16 C 2.715481 1.511265 2.540464 3.086568 2.699031 17 H 3.765094 2.129770 3.266791 4.165012 3.680652 18 H 2.754991 2.171211 3.315069 3.290782 2.336520 19 C 2.305995 3.643875 3.645307 2.305642 3.234156 20 H 2.955027 3.677207 3.677786 2.954605 3.921270 21 H 3.063508 4.637716 4.639082 3.063080 3.830803 22 O 1.412655 2.779552 3.745469 2.290446 2.056514 23 O 2.290580 3.743102 2.780594 1.412100 3.287685 6 7 8 9 10 6 H 0.000000 7 C 3.886940 0.000000 8 H 4.786195 1.085921 0.000000 9 C 3.335920 1.409219 2.168648 0.000000 10 H 3.980938 2.168656 2.500525 1.085957 0.000000 11 H 2.393948 3.384768 4.281402 2.149873 2.490668 12 H 4.408166 2.150188 2.490836 3.385104 4.281818 13 C 2.685274 2.908854 3.990926 2.507348 3.474028 14 H 3.664566 3.469077 4.488928 2.969552 3.800359 15 H 2.314830 3.851978 4.935537 3.402722 4.310100 16 C 3.404332 2.506800 3.473390 2.908221 3.990179 17 H 4.459968 2.964811 3.795655 3.462493 4.481302 18 H 3.460218 3.404954 4.311882 3.855441 4.939281 19 C 3.237198 3.294354 3.448014 3.295098 3.449665 20 H 3.921937 2.944271 2.840185 2.944628 2.841202 21 H 3.836078 4.371870 4.444754 4.372520 4.446292 22 O 3.290087 2.935344 3.148425 3.449726 3.967732 23 O 2.059170 3.448526 3.966154 2.935827 3.150371 11 12 13 14 15 11 H 0.000000 12 H 4.850316 0.000000 13 C 2.209466 3.516659 0.000000 14 H 2.593575 4.218530 1.111014 0.000000 15 H 2.499268 4.179057 1.105617 1.763832 0.000000 16 C 3.516739 2.210496 1.542824 2.178611 2.190151 17 H 4.213632 2.597033 2.178485 2.276113 2.897690 18 H 4.184390 2.500450 2.190165 2.892905 2.316904 19 C 4.039815 4.038299 4.633589 5.591585 4.957430 20 H 4.102189 4.101855 4.821881 5.647165 5.350195 21 H 4.914674 4.913252 5.602603 6.593877 5.800886 22 O 4.432924 2.889725 4.293984 5.315338 4.621570 23 O 2.891291 4.430527 3.852135 4.789086 3.995672 16 17 18 19 20 16 C 0.000000 17 H 1.111097 0.000000 18 H 1.105483 1.762807 0.000000 19 C 4.635514 5.591052 4.967764 0.000000 20 H 4.823265 5.644925 5.358961 1.097915 0.000000 21 H 5.604908 6.594270 5.812244 1.097226 1.864973 22 O 3.855498 4.791533 4.007116 1.452225 2.082704 23 O 4.294743 5.313456 4.630841 1.452413 2.082605 21 22 23 21 H 0.000000 22 O 2.074436 0.000000 23 O 2.074516 2.326684 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.612664 0.699570 -0.948020 2 6 0 0.977251 1.351938 0.285839 3 6 0 0.979766 -1.351855 0.286361 4 6 0 -0.612077 -0.697972 -0.948718 5 1 0 -0.299420 1.415563 -1.682652 6 1 0 -0.288792 -1.413376 -1.679557 7 6 0 0.605796 0.704312 1.454675 8 1 0 0.146096 1.249642 2.273526 9 6 0 0.606980 -0.704907 1.454773 10 1 0 0.148543 -1.250882 2.273948 11 1 0 0.822921 -2.425198 0.183584 12 1 0 0.819312 2.425116 0.183238 13 6 0 2.074086 -0.770778 -0.577482 14 1 0 3.045273 -1.139509 -0.183546 15 1 0 2.010661 -1.155721 -1.611979 16 6 0 2.076039 0.772042 -0.574571 17 1 0 3.045809 1.136579 -0.173079 18 1 0 2.022005 1.161151 -1.607899 19 6 0 -2.405895 -0.001170 0.321192 20 1 0 -2.252134 -0.001958 1.408286 21 1 0 -3.447726 -0.001791 -0.023036 22 8 0 -1.745155 1.162923 -0.242072 23 8 0 -1.743375 -1.163760 -0.243569 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9586747 1.0864258 0.9987565 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.5719978925 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: "H:\Computational Labs\Transition States - 3rd Year\Exercise2\endo_guessts_tsberny_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000241 -0.001258 -0.000170 Ang= -0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.625463159076E-02 A.U. after 17 cycles NFock= 16 Conv=0.29D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003141490 -0.008547352 0.003329805 2 6 0.001084159 -0.002078231 -0.007757797 3 6 0.001329836 0.002300703 -0.007403224 4 6 -0.003290645 0.008485574 0.003286533 5 1 -0.000089757 -0.000058948 -0.001614165 6 1 0.000459890 0.000088258 -0.001723940 7 6 0.002806026 0.007981204 0.005233508 8 1 -0.000503793 0.000020059 0.000341806 9 6 0.002743478 -0.008113554 0.005263947 10 1 -0.000504847 -0.000020708 0.000338847 11 1 -0.000248806 0.000338680 0.000165952 12 1 -0.000275623 -0.000317054 0.000134761 13 6 -0.001061678 -0.000198302 0.000002992 14 1 -0.000194012 -0.000092137 -0.000180783 15 1 -0.000159098 -0.000060131 0.000002857 16 6 -0.000731733 0.000083591 0.000166744 17 1 -0.000107459 0.000069201 -0.000097450 18 1 0.000083617 0.000040623 0.000057271 19 6 0.000003923 -0.000033400 0.000381192 20 1 0.000011696 -0.000005353 0.000011551 21 1 -0.000010129 0.000006308 -0.000005508 22 8 0.000944575 -0.000110788 0.000100060 23 8 0.000851871 0.000221756 -0.000034959 ------------------------------------------------------------------- Cartesian Forces: Max 0.008547352 RMS 0.002760729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006802201 RMS 0.001031159 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 --- -0.05466 0.00085 0.00303 0.00491 0.00509 Eigenvalues --- 0.00814 0.00901 0.00959 0.01174 0.01349 Eigenvalues --- 0.01490 0.01566 0.01798 0.01859 0.02169 Eigenvalues --- 0.02421 0.02543 0.02613 0.02735 0.02855 Eigenvalues --- 0.03480 0.04256 0.04901 0.05002 0.05181 Eigenvalues --- 0.05209 0.05662 0.05728 0.06519 0.06744 Eigenvalues --- 0.07113 0.07518 0.08542 0.08932 0.09883 Eigenvalues --- 0.10205 0.10395 0.10715 0.12560 0.19306 Eigenvalues --- 0.21198 0.22088 0.22774 0.23523 0.23932 Eigenvalues --- 0.24812 0.25122 0.25160 0.26315 0.26586 Eigenvalues --- 0.26862 0.27599 0.28134 0.29598 0.30622 Eigenvalues --- 0.32078 0.32474 0.35346 0.35917 0.42115 Eigenvalues --- 0.53198 0.53541 0.60499 Eigenvectors required to have negative eigenvalues: R1 R9 D12 D10 D14 1 -0.51128 -0.48132 0.21540 0.19828 -0.19299 D18 D8 R10 D72 R5 1 -0.17834 -0.17358 -0.16594 0.15444 -0.14261 RFO step: Lambda0=8.340285968D-04 Lambda=-5.04731771D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00824465 RMS(Int)= 0.00007535 Iteration 2 RMS(Cart)= 0.00007385 RMS(Int)= 0.00004262 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004262 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.99793 -0.00289 0.00000 0.05911 0.05910 4.05703 R2 2.64097 0.00601 0.00000 0.00183 0.00181 2.64278 R3 2.02690 0.00113 0.00000 0.00121 0.00123 2.02814 R4 2.66953 0.00054 0.00000 -0.00221 -0.00220 2.66733 R5 4.43538 -0.00036 0.00000 0.02264 0.02260 4.45798 R6 2.62092 0.00678 0.00000 0.00142 0.00146 2.62237 R7 2.05901 0.00026 0.00000 -0.00055 -0.00055 2.05846 R8 2.85588 0.00082 0.00000 -0.00202 -0.00203 2.85384 R9 4.00290 -0.00264 0.00000 0.05810 0.05809 4.06098 R10 4.42287 -0.00044 0.00000 0.03587 0.03585 4.45873 R11 2.62032 0.00680 0.00000 0.00168 0.00172 2.62204 R12 2.05905 0.00028 0.00000 -0.00067 -0.00067 2.05838 R13 2.85431 0.00109 0.00000 -0.00082 -0.00084 2.85347 R14 2.02690 0.00099 0.00000 0.00105 0.00104 2.02793 R15 2.66848 0.00044 0.00000 -0.00161 -0.00160 2.66688 R16 4.37439 0.00033 0.00000 0.01363 0.01368 4.38808 R17 2.05209 0.00003 0.00000 0.00024 0.00024 2.05233 R18 2.66304 -0.00492 0.00000 -0.00217 -0.00210 2.66094 R19 2.05216 0.00003 0.00000 0.00024 0.00024 2.05240 R20 2.09951 0.00007 0.00000 0.00048 0.00048 2.09999 R21 2.08931 0.00011 0.00000 0.00019 0.00019 2.08950 R22 2.91552 0.00062 0.00000 -0.00044 -0.00045 2.91507 R23 2.09967 0.00004 0.00000 0.00039 0.00039 2.10006 R24 2.08906 -0.00006 0.00000 0.00043 0.00043 2.08949 R25 2.07476 0.00001 0.00000 -0.00010 -0.00010 2.07465 R26 2.07346 -0.00001 0.00000 -0.00013 -0.00013 2.07333 R27 2.74431 0.00104 0.00000 0.00177 0.00173 2.74604 R28 2.74466 0.00107 0.00000 0.00158 0.00154 2.74621 A1 1.88424 -0.00029 0.00000 -0.00110 -0.00114 1.88310 A2 1.78225 0.00044 0.00000 -0.00335 -0.00335 1.77890 A3 2.30107 -0.00094 0.00000 -0.00048 -0.00067 2.30039 A4 1.90560 -0.00057 0.00000 0.00093 0.00092 1.90652 A5 1.93633 0.00100 0.00000 0.01238 0.01231 1.94864 A6 1.71757 -0.00013 0.00000 -0.01876 -0.01868 1.69888 A7 1.71112 -0.00005 0.00000 0.00311 0.00307 1.71419 A8 1.66698 0.00038 0.00000 -0.00597 -0.00592 1.66106 A9 2.18192 0.00027 0.00000 -0.02069 -0.02067 2.16125 A10 1.38521 -0.00003 0.00000 0.00666 0.00667 1.39188 A11 1.49912 0.00004 0.00000 -0.00703 -0.00700 1.49212 A12 2.09492 -0.00003 0.00000 0.00206 0.00205 2.09697 A13 2.08904 -0.00029 0.00000 0.00677 0.00654 2.09558 A14 2.01498 0.00023 0.00000 0.00074 0.00071 2.01568 A15 1.71657 -0.00017 0.00000 -0.01818 -0.01812 1.69844 A16 1.71218 0.00002 0.00000 0.00189 0.00187 1.71405 A17 1.66317 0.00036 0.00000 -0.00356 -0.00354 1.65963 A18 2.18258 0.00019 0.00000 -0.02203 -0.02196 2.16063 A19 1.38661 -0.00001 0.00000 0.00521 0.00518 1.39179 A20 1.49313 0.00006 0.00000 -0.00238 -0.00237 1.49076 A21 2.09484 0.00001 0.00000 0.00226 0.00225 2.09709 A22 2.09117 -0.00022 0.00000 0.00548 0.00527 2.09644 A23 2.01453 0.00013 0.00000 0.00101 0.00099 2.01552 A24 1.88464 -0.00029 0.00000 -0.00293 -0.00293 1.88171 A25 2.30158 -0.00074 0.00000 0.00002 -0.00006 2.30152 A26 1.90633 -0.00047 0.00000 0.00054 0.00053 1.90685 A27 1.78142 0.00032 0.00000 -0.00233 -0.00232 1.77910 A28 1.94090 0.00082 0.00000 0.00784 0.00781 1.94871 A29 0.96933 0.00023 0.00000 -0.00625 -0.00623 0.96310 A30 1.77754 -0.00048 0.00000 0.00645 0.00650 1.78404 A31 2.11107 0.00007 0.00000 -0.00114 -0.00114 2.10993 A32 2.05644 0.00017 0.00000 0.00491 0.00480 2.06125 A33 2.09727 -0.00017 0.00000 -0.00097 -0.00097 2.09630 A34 2.05639 0.00012 0.00000 0.00518 0.00508 2.06147 A35 2.11128 0.00010 0.00000 -0.00143 -0.00143 2.10985 A36 2.09723 -0.00015 0.00000 -0.00106 -0.00105 2.09618 A37 1.87849 0.00024 0.00000 0.00036 0.00038 1.87886 A38 1.93866 -0.00014 0.00000 -0.00035 -0.00035 1.93831 A39 1.96551 0.00000 0.00000 0.00417 0.00412 1.96963 A40 1.84041 0.00000 0.00000 -0.00178 -0.00178 1.83863 A41 1.90722 -0.00027 0.00000 -0.00098 -0.00100 1.90622 A42 1.92838 0.00018 0.00000 -0.00177 -0.00174 1.92664 A43 1.69416 -0.00002 0.00000 0.00607 0.00606 1.70022 A44 1.96478 0.00028 0.00000 0.00502 0.00493 1.96971 A45 1.87860 0.00011 0.00000 -0.00004 -0.00001 1.87859 A46 1.94075 -0.00021 0.00000 -0.00219 -0.00217 1.93858 A47 1.90697 -0.00033 0.00000 -0.00093 -0.00093 1.90604 A48 1.92853 0.00009 0.00000 -0.00179 -0.00174 1.92680 A49 1.83894 0.00004 0.00000 -0.00039 -0.00040 1.83854 A50 2.03042 0.00001 0.00000 0.00044 0.00044 2.03086 A51 1.89747 -0.00016 0.00000 -0.00004 -0.00004 1.89743 A52 1.89711 -0.00013 0.00000 0.00022 0.00022 1.89733 A53 1.88682 -0.00039 0.00000 -0.00080 -0.00078 1.88603 A54 1.88670 -0.00042 0.00000 -0.00074 -0.00072 1.88598 A55 1.85801 0.00123 0.00000 0.00099 0.00096 1.85897 A56 1.87094 -0.00010 0.00000 -0.00161 -0.00158 1.86936 A57 1.87086 -0.00012 0.00000 -0.00157 -0.00154 1.86932 D1 -0.99614 -0.00003 0.00000 -0.00380 -0.00374 -0.99988 D2 -3.12766 0.00005 0.00000 -0.00191 -0.00188 -3.12954 D3 1.11838 -0.00026 0.00000 -0.00199 -0.00192 1.11646 D4 1.01126 -0.00058 0.00000 -0.00472 -0.00468 1.00658 D5 -1.12026 -0.00050 0.00000 -0.00282 -0.00282 -1.12308 D6 3.12578 -0.00081 0.00000 -0.00291 -0.00286 3.12292 D7 0.00031 0.00001 0.00000 -0.00029 -0.00030 0.00001 D8 -1.81424 -0.00046 0.00000 0.01551 0.01549 -1.79875 D9 1.92438 0.00002 0.00000 -0.00417 -0.00417 1.92021 D10 1.82764 0.00056 0.00000 -0.02600 -0.02598 1.80166 D11 0.01309 0.00008 0.00000 -0.01020 -0.01019 0.00290 D12 -2.53147 0.00057 0.00000 -0.02988 -0.02985 -2.56133 D13 -1.92417 -0.00008 0.00000 0.00369 0.00370 -1.92047 D14 2.54445 -0.00056 0.00000 0.01949 0.01950 2.56395 D15 -0.00011 -0.00007 0.00000 -0.00019 -0.00017 -0.00028 D16 -1.89874 0.00049 0.00000 0.00510 0.00511 -1.89363 D17 0.09295 0.00015 0.00000 0.00262 0.00259 0.09554 D18 2.75979 -0.00095 0.00000 0.02179 0.02188 2.78166 D19 -1.81033 0.00003 0.00000 -0.00329 -0.00331 -1.81364 D20 1.12661 0.00042 0.00000 0.01197 0.01198 1.13859 D21 -1.70419 -0.00026 0.00000 -0.00763 -0.00759 -1.71178 D22 1.23275 0.00014 0.00000 0.00763 0.00769 1.24045 D23 0.01186 -0.00013 0.00000 -0.01087 -0.01087 0.00099 D24 2.94881 0.00027 0.00000 0.00439 0.00441 2.95322 D25 2.70473 -0.00027 0.00000 0.01343 0.01347 2.71819 D26 -0.64152 0.00012 0.00000 0.02869 0.02876 -0.61276 D27 -1.18334 -0.00014 0.00000 -0.00509 -0.00513 -1.18847 D28 2.99732 0.00004 0.00000 -0.00698 -0.00700 2.99032 D29 0.99146 0.00003 0.00000 -0.00534 -0.00537 0.98609 D30 -1.62764 -0.00037 0.00000 -0.00194 -0.00193 -1.62957 D31 2.55302 -0.00020 0.00000 -0.00384 -0.00381 2.54922 D32 0.54716 -0.00020 0.00000 -0.00219 -0.00217 0.54499 D33 0.61352 -0.00012 0.00000 -0.02918 -0.02923 0.58429 D34 -1.48900 0.00005 0.00000 -0.03108 -0.03111 -1.52010 D35 2.78832 0.00005 0.00000 -0.02943 -0.02947 2.75886 D36 -2.95706 -0.00032 0.00000 -0.00571 -0.00573 -2.96278 D37 1.22361 -0.00015 0.00000 -0.00761 -0.00760 1.21601 D38 -0.78225 -0.00015 0.00000 -0.00596 -0.00596 -0.78822 D39 0.99560 0.00002 0.00000 0.00426 0.00419 0.99979 D40 -1.01239 0.00051 0.00000 0.00585 0.00579 -1.00660 D41 3.12705 -0.00001 0.00000 0.00239 0.00238 3.12943 D42 1.11907 0.00048 0.00000 0.00398 0.00397 1.12304 D43 -1.12005 0.00020 0.00000 0.00302 0.00299 -1.11706 D44 -3.12803 0.00069 0.00000 0.00461 0.00458 -3.12345 D45 2.43994 -0.00028 0.00000 -0.00132 -0.00129 2.43864 D46 -1.75913 -0.00024 0.00000 0.00112 0.00112 -1.75801 D47 0.28125 -0.00012 0.00000 0.00180 0.00179 0.28304 D48 -1.12516 -0.00035 0.00000 -0.01290 -0.01291 -1.13807 D49 1.81248 0.00003 0.00000 0.00181 0.00184 1.81431 D50 -1.22955 -0.00014 0.00000 -0.01036 -0.01041 -1.23997 D51 1.70808 0.00024 0.00000 0.00435 0.00433 1.71242 D52 -2.94797 -0.00027 0.00000 -0.00430 -0.00432 -2.95229 D53 -0.01033 0.00012 0.00000 0.01042 0.01042 0.00010 D54 0.63841 -0.00010 0.00000 -0.02681 -0.02688 0.61153 D55 -2.70714 0.00029 0.00000 -0.01210 -0.01213 -2.71927 D56 -2.99055 -0.00011 0.00000 0.00315 0.00316 -2.98740 D57 -0.98411 -0.00005 0.00000 0.00104 0.00106 -0.98305 D58 1.18942 0.00007 0.00000 0.00157 0.00161 1.19104 D59 -2.54569 0.00013 0.00000 -0.00078 -0.00076 -2.54645 D60 -0.53925 0.00018 0.00000 -0.00289 -0.00286 -0.54210 D61 1.63429 0.00030 0.00000 -0.00236 -0.00231 1.63198 D62 1.49878 -0.00007 0.00000 0.02543 0.02545 1.52423 D63 -2.77797 -0.00001 0.00000 0.02332 0.02336 -2.75461 D64 -0.60443 0.00011 0.00000 0.02386 0.02391 -0.58052 D65 -1.21766 0.00012 0.00000 0.00367 0.00366 -1.21400 D66 0.78878 0.00018 0.00000 0.00155 0.00156 0.79035 D67 2.96232 0.00030 0.00000 0.00209 0.00211 2.96443 D68 1.22370 0.00029 0.00000 -0.00858 -0.00857 1.21513 D69 -2.52367 -0.00054 0.00000 0.00950 0.00955 -2.51411 D70 -0.09277 -0.00003 0.00000 -0.00233 -0.00233 -0.09510 D71 1.89926 -0.00039 0.00000 -0.00654 -0.00654 1.89273 D72 -2.76867 0.00082 0.00000 -0.01536 -0.01540 -2.78407 D73 -0.39081 0.00004 0.00000 -0.00265 -0.00263 -0.39344 D74 0.44243 -0.00091 0.00000 0.00404 0.00399 0.44643 D75 0.00027 0.00001 0.00000 -0.00018 -0.00018 0.00010 D76 -2.93908 -0.00040 0.00000 -0.01472 -0.01475 -2.95382 D77 2.93890 0.00043 0.00000 0.01492 0.01496 2.95386 D78 -0.00045 0.00002 0.00000 0.00038 0.00039 -0.00006 D79 0.54870 -0.00029 0.00000 0.00636 0.00634 0.55504 D80 2.57871 -0.00008 0.00000 0.00560 0.00560 2.58431 D81 -1.64568 -0.00032 0.00000 0.00251 0.00253 -1.64315 D82 -0.00580 -0.00001 0.00000 0.00341 0.00341 -0.00239 D83 2.08033 0.00008 0.00000 0.00594 0.00592 2.08625 D84 -2.18730 -0.00001 0.00000 0.00392 0.00392 -2.18337 D85 -2.09242 -0.00013 0.00000 0.00097 0.00099 -2.09144 D86 -0.00629 -0.00004 0.00000 0.00349 0.00349 -0.00280 D87 2.00927 -0.00012 0.00000 0.00148 0.00149 2.01076 D88 2.17337 -0.00006 0.00000 0.00470 0.00469 2.17806 D89 -2.02369 0.00003 0.00000 0.00722 0.00720 -2.01649 D90 -0.00812 -0.00006 0.00000 0.00521 0.00520 -0.00293 D91 1.89407 0.00010 0.00000 -0.00328 -0.00328 1.89079 D92 -2.17035 -0.00026 0.00000 -0.00330 -0.00329 -2.17363 D93 -0.14684 -0.00032 0.00000 -0.00405 -0.00402 -0.15086 D94 -1.89438 -0.00012 0.00000 0.00335 0.00335 -1.89103 D95 2.17036 0.00023 0.00000 0.00315 0.00315 2.17351 D96 0.14677 0.00027 0.00000 0.00394 0.00392 0.15069 Item Value Threshold Converged? Maximum Force 0.006802 0.000450 NO RMS Force 0.001031 0.000300 NO Maximum Displacement 0.035322 0.001800 NO RMS Displacement 0.008236 0.001200 NO Predicted change in Energy= 1.689252D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.621431 -0.699190 -0.959963 2 6 0 -0.990617 -1.357781 0.295703 3 6 0 -0.991761 1.357791 0.296696 4 6 0 0.622014 0.699311 -0.960384 5 1 0 0.286956 -1.414661 -1.686655 6 1 0 0.286403 1.415455 -1.685728 7 6 0 -0.592073 -0.704263 1.453196 8 1 0 -0.125279 -1.249085 2.268532 9 6 0 -0.592660 0.703846 1.453543 10 1 0 -0.126322 1.248562 2.269261 11 1 0 -0.839877 2.431593 0.195031 12 1 0 -0.838634 -2.431589 0.193767 13 6 0 -2.082471 0.771317 -0.567290 14 1 0 -3.055909 1.137694 -0.176002 15 1 0 -2.019600 1.155921 -1.602053 16 6 0 -2.083051 -0.771269 -0.566423 17 1 0 -3.055753 -1.136298 -0.171963 18 1 0 -2.023501 -1.157246 -1.600866 19 6 0 2.409143 -0.000054 0.315133 20 1 0 2.249264 0.000309 1.401289 21 1 0 3.452687 -0.000320 -0.023651 22 8 0 1.750831 -1.164468 -0.252657 23 8 0 1.751285 1.164439 -0.253248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.146890 0.000000 3 C 2.900474 2.715572 0.000000 4 C 1.398501 2.899993 2.148979 0.000000 5 H 1.073245 2.359061 3.640781 2.260224 0.000000 6 H 2.260686 3.639737 2.359456 1.073137 2.830116 7 C 2.701102 1.387701 2.397771 3.044568 3.337068 8 H 3.359038 2.157007 3.381527 3.844553 3.980057 9 C 3.044263 2.397763 1.387523 2.702313 3.888784 10 H 3.844576 3.381562 2.156833 3.360401 4.786735 11 H 3.642971 3.793707 1.089246 2.544191 4.427659 12 H 2.542457 1.089290 3.793868 3.642539 2.416006 13 C 3.102849 2.543612 1.509991 2.733852 3.412574 14 H 4.184682 3.273428 2.128989 3.786099 4.468929 15 H 3.290709 3.313454 2.168514 2.756512 3.454743 16 C 2.733915 1.510188 2.543381 3.104060 2.699224 17 H 3.785986 2.128979 3.271113 4.185336 3.680419 18 H 2.759753 2.168879 3.315213 3.294809 2.326335 19 C 2.304468 3.660897 3.661997 2.304318 3.242213 20 H 2.952058 3.682873 3.683358 2.951956 3.922778 21 H 3.062859 4.656999 4.658347 3.062623 3.845490 22 O 1.411492 2.802428 3.766349 2.291021 2.064431 23 O 2.291098 3.765763 2.804305 1.411254 3.294036 6 7 8 9 10 6 H 0.000000 7 C 3.888157 0.000000 8 H 4.785961 1.086048 0.000000 9 C 3.336789 1.408109 2.167162 0.000000 10 H 3.979967 2.167121 2.497647 1.086086 0.000000 11 H 2.416257 3.387917 4.284559 2.151762 2.492219 12 H 4.426958 2.151884 2.492356 3.387992 4.284691 13 C 2.697662 2.912213 3.994310 2.511545 3.478549 14 H 3.677970 3.481031 4.501228 2.985169 3.817602 15 H 2.322070 3.851319 4.934970 3.402528 4.310471 16 C 3.413051 2.511247 3.478239 2.911613 3.993696 17 H 4.469108 2.982870 3.815287 3.477819 4.497632 18 H 3.458561 3.403156 4.310907 3.852322 4.936100 19 C 3.242397 3.286091 3.434987 3.286681 3.436022 20 H 3.922389 2.927851 2.819849 2.928178 2.820447 21 H 3.846073 4.363106 4.428923 4.363804 4.430176 22 O 3.294578 2.934437 3.143778 3.448720 3.963142 23 O 2.064192 3.448961 3.963075 2.935875 3.145718 11 12 13 14 15 11 H 0.000000 12 H 4.863182 0.000000 13 C 2.209455 3.519225 0.000000 14 H 2.592805 4.218152 1.111269 0.000000 15 H 2.499719 4.182089 1.105715 1.762920 0.000000 16 C 3.519037 2.209778 1.542587 2.177848 2.188748 17 H 4.215997 2.593675 2.177741 2.273995 2.893619 18 H 4.184014 2.499714 2.188861 2.891859 2.313170 19 C 4.059983 4.058959 4.642012 5.603791 4.962423 20 H 4.112055 4.111855 4.820134 5.650341 5.345905 21 H 4.938434 4.936981 5.615064 6.609092 5.811555 22 O 4.454643 2.917228 4.305864 5.330157 4.628307 23 O 2.919033 4.454091 3.866634 4.807889 4.004863 16 17 18 19 20 16 C 0.000000 17 H 1.111302 0.000000 18 H 1.105711 1.762881 0.000000 19 C 4.642383 5.602981 4.965730 0.000000 20 H 4.820392 5.648911 5.348774 1.097860 0.000000 21 H 5.615457 6.608497 5.815042 1.097160 1.865122 22 O 3.866743 4.807344 4.007905 1.453141 2.083429 23 O 4.306644 5.329879 4.631987 1.453230 2.083429 21 22 23 21 H 0.000000 22 O 2.074608 0.000000 23 O 2.074643 2.328907 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.624401 0.698816 -0.956003 2 6 0 0.993493 1.357902 0.291859 3 6 0 0.994754 -1.357669 0.293779 4 6 0 -0.624928 -0.699685 -0.955942 5 1 0 -0.293369 1.414050 -1.684502 6 1 0 -0.292693 -1.416065 -1.682607 7 6 0 0.600411 0.704766 1.451434 8 1 0 0.137424 1.249849 2.268763 9 6 0 0.601058 -0.703343 1.452262 10 1 0 0.138575 -1.247797 2.270346 11 1 0 0.842440 -2.431512 0.193196 12 1 0 0.840989 2.431669 0.190270 13 6 0 2.081375 -0.771448 -0.575515 14 1 0 3.056652 -1.137652 -0.188673 15 1 0 2.013666 -1.156410 -1.609839 16 6 0 2.081895 0.771138 -0.575180 17 1 0 3.056421 1.136341 -0.185413 18 1 0 2.017476 1.156757 -1.609465 19 6 0 -2.406082 0.000046 0.327705 20 1 0 -2.241109 0.000063 1.413099 21 1 0 -3.451204 0.000154 -0.006180 22 8 0 -1.750489 1.164291 -0.243567 23 8 0 -1.750850 -1.164616 -0.243356 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9527528 1.0799970 0.9928792 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.0472106465 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: "H:\Computational Labs\Transition States - 3rd Year\Exercise2\endo_guessts_tsberny_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000419 -0.000191 0.000145 Ang= 0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.617191232305E-02 A.U. after 16 cycles NFock= 15 Conv=0.38D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001207262 0.001381385 -0.001081043 2 6 -0.001015120 0.000067212 0.001653682 3 6 -0.000954892 0.000023886 0.001620994 4 6 0.001169989 -0.001394607 -0.001002110 5 1 -0.000039372 -0.000038902 0.000241872 6 1 -0.000029315 0.000027274 0.000199418 7 6 -0.000421794 -0.001765728 -0.000709370 8 1 0.000120560 -0.000008285 -0.000045107 9 6 -0.000406404 0.001743435 -0.000656648 10 1 0.000117117 0.000005593 -0.000044873 11 1 0.000120377 -0.000080120 -0.000075811 12 1 0.000121224 0.000105519 -0.000094586 13 6 0.000218614 -0.000077980 -0.000031893 14 1 0.000021363 0.000000147 0.000032745 15 1 -0.000055697 0.000022179 -0.000030774 16 6 0.000250031 0.000009931 -0.000012327 17 1 0.000031123 -0.000009459 0.000030284 18 1 -0.000021287 -0.000005603 -0.000009547 19 6 0.000012418 0.000004425 -0.000000442 20 1 -0.000015309 -0.000000518 -0.000012670 21 1 0.000009054 -0.000000289 0.000014421 22 8 -0.000227528 0.000029003 -0.000012931 23 8 -0.000212413 -0.000038500 0.000026716 ------------------------------------------------------------------- Cartesian Forces: Max 0.001765728 RMS 0.000590024 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001286965 RMS 0.000199366 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.07201 0.00092 0.00303 0.00491 0.00516 Eigenvalues --- 0.00794 0.00902 0.01022 0.01175 0.01336 Eigenvalues --- 0.01490 0.01630 0.01798 0.01862 0.02170 Eigenvalues --- 0.02425 0.02554 0.02635 0.02735 0.02864 Eigenvalues --- 0.03500 0.04248 0.04899 0.05012 0.05201 Eigenvalues --- 0.05240 0.05680 0.05810 0.06519 0.06779 Eigenvalues --- 0.07119 0.07522 0.08542 0.08933 0.09890 Eigenvalues --- 0.10218 0.10393 0.10723 0.12565 0.19312 Eigenvalues --- 0.21223 0.22095 0.22794 0.23527 0.23933 Eigenvalues --- 0.24823 0.25122 0.25161 0.26318 0.26589 Eigenvalues --- 0.26863 0.27600 0.28133 0.29601 0.30623 Eigenvalues --- 0.32079 0.32480 0.35378 0.36040 0.42130 Eigenvalues --- 0.53208 0.53551 0.60562 Eigenvectors required to have negative eigenvalues: R1 R9 D12 D10 R10 1 -0.51636 -0.48573 0.20915 0.19264 -0.18457 D14 D18 D8 R5 D72 1 -0.18176 -0.17742 -0.16254 -0.15505 0.14874 RFO step: Lambda0=5.347843365D-05 Lambda=-1.77750617D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00222846 RMS(Int)= 0.00000588 Iteration 2 RMS(Cart)= 0.00000530 RMS(Int)= 0.00000303 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000303 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.05703 0.00100 0.00000 -0.01124 -0.01124 4.04579 R2 2.64278 -0.00085 0.00000 0.00139 0.00139 2.64417 R3 2.02814 -0.00022 0.00000 0.00004 0.00004 2.02818 R4 2.66733 -0.00014 0.00000 0.00014 0.00014 2.66747 R5 4.45798 0.00030 0.00000 0.00028 0.00028 4.45826 R6 2.62237 -0.00094 0.00000 0.00121 0.00121 2.62358 R7 2.05846 -0.00008 0.00000 -0.00007 -0.00007 2.05839 R8 2.85384 -0.00020 0.00000 -0.00001 -0.00001 2.85383 R9 4.06098 0.00092 0.00000 -0.01147 -0.01147 4.04951 R10 4.45873 0.00035 0.00000 -0.00020 -0.00020 4.45852 R11 2.62204 -0.00089 0.00000 0.00128 0.00128 2.62332 R12 2.05838 -0.00006 0.00000 -0.00005 -0.00005 2.05832 R13 2.85347 -0.00013 0.00000 0.00012 0.00012 2.85359 R14 2.02793 -0.00018 0.00000 0.00008 0.00008 2.02801 R15 2.66688 -0.00011 0.00000 0.00020 0.00020 2.66709 R16 4.38808 0.00004 0.00000 0.01042 0.01042 4.39850 R17 2.05233 0.00002 0.00000 -0.00009 -0.00009 2.05224 R18 2.66094 0.00129 0.00000 -0.00022 -0.00022 2.66072 R19 2.05240 0.00002 0.00000 -0.00011 -0.00011 2.05230 R20 2.09999 -0.00001 0.00000 0.00002 0.00002 2.10002 R21 2.08950 0.00003 0.00000 -0.00008 -0.00008 2.08942 R22 2.91507 -0.00004 0.00000 0.00001 0.00001 2.91508 R23 2.10006 -0.00001 0.00000 -0.00001 -0.00001 2.10004 R24 2.08949 0.00001 0.00000 -0.00008 -0.00008 2.08941 R25 2.07465 -0.00001 0.00000 0.00000 0.00000 2.07465 R26 2.07333 0.00000 0.00000 0.00000 0.00000 2.07333 R27 2.74604 -0.00012 0.00000 -0.00021 -0.00021 2.74582 R28 2.74621 -0.00013 0.00000 -0.00022 -0.00023 2.74598 A1 1.88310 0.00003 0.00000 -0.00018 -0.00019 1.88291 A2 1.77890 -0.00007 0.00000 -0.00032 -0.00032 1.77858 A3 2.30039 0.00022 0.00000 -0.00111 -0.00112 2.29927 A4 1.90652 0.00010 0.00000 -0.00038 -0.00038 1.90614 A5 1.94864 -0.00017 0.00000 -0.00150 -0.00150 1.94713 A6 1.69888 0.00006 0.00000 0.00406 0.00407 1.70295 A7 1.71419 -0.00002 0.00000 -0.00220 -0.00221 1.71199 A8 1.66106 -0.00012 0.00000 0.00168 0.00168 1.66273 A9 2.16125 -0.00005 0.00000 0.00413 0.00413 2.16537 A10 1.39188 -0.00002 0.00000 -0.00218 -0.00218 1.38970 A11 1.49212 -0.00001 0.00000 0.00168 0.00168 1.49380 A12 2.09697 -0.00002 0.00000 -0.00045 -0.00045 2.09652 A13 2.09558 0.00005 0.00000 -0.00141 -0.00142 2.09415 A14 2.01568 0.00000 0.00000 0.00036 0.00036 2.01605 A15 1.69844 0.00007 0.00000 0.00374 0.00374 1.70219 A16 1.71405 -0.00003 0.00000 -0.00180 -0.00181 1.71224 A17 1.65963 -0.00012 0.00000 0.00202 0.00202 1.66165 A18 2.16063 -0.00003 0.00000 0.00384 0.00384 2.16447 A19 1.39179 0.00000 0.00000 -0.00192 -0.00192 1.38987 A20 1.49076 -0.00003 0.00000 0.00217 0.00218 1.49293 A21 2.09709 -0.00001 0.00000 -0.00046 -0.00046 2.09663 A22 2.09644 0.00002 0.00000 -0.00168 -0.00169 2.09475 A23 2.01552 0.00003 0.00000 0.00049 0.00049 2.01601 A24 1.88171 0.00006 0.00000 0.00051 0.00051 1.88222 A25 2.30152 0.00014 0.00000 -0.00153 -0.00155 2.29998 A26 1.90685 0.00008 0.00000 -0.00048 -0.00048 1.90637 A27 1.77910 -0.00006 0.00000 -0.00038 -0.00038 1.77872 A28 1.94871 -0.00011 0.00000 -0.00122 -0.00123 1.94748 A29 0.96310 -0.00007 0.00000 -0.00097 -0.00098 0.96212 A30 1.78404 0.00012 0.00000 -0.00460 -0.00460 1.77944 A31 2.10993 0.00001 0.00000 0.00006 0.00006 2.10998 A32 2.06125 -0.00006 0.00000 -0.00111 -0.00112 2.06013 A33 2.09630 0.00004 0.00000 0.00063 0.00064 2.09694 A34 2.06147 -0.00008 0.00000 -0.00116 -0.00117 2.06030 A35 2.10985 0.00002 0.00000 0.00009 0.00010 2.10994 A36 2.09618 0.00005 0.00000 0.00065 0.00065 2.09683 A37 1.87886 -0.00006 0.00000 -0.00008 -0.00008 1.87878 A38 1.93831 0.00000 0.00000 0.00053 0.00053 1.93884 A39 1.96963 0.00005 0.00000 -0.00077 -0.00078 1.96885 A40 1.83863 0.00001 0.00000 -0.00003 -0.00003 1.83860 A41 1.90622 0.00003 0.00000 -0.00016 -0.00016 1.90605 A42 1.92664 -0.00004 0.00000 0.00054 0.00055 1.92718 A43 1.70022 0.00005 0.00000 -0.00234 -0.00234 1.69788 A44 1.96971 0.00004 0.00000 -0.00089 -0.00089 1.96882 A45 1.87859 -0.00006 0.00000 0.00003 0.00003 1.87862 A46 1.93858 0.00002 0.00000 0.00046 0.00046 1.93904 A47 1.90604 0.00004 0.00000 -0.00007 -0.00007 1.90597 A48 1.92680 -0.00005 0.00000 0.00044 0.00044 1.92724 A49 1.83854 0.00001 0.00000 0.00007 0.00007 1.83860 A50 2.03086 0.00000 0.00000 -0.00007 -0.00007 2.03078 A51 1.89743 0.00001 0.00000 0.00003 0.00003 1.89747 A52 1.89733 0.00001 0.00000 0.00001 0.00001 1.89734 A53 1.88603 0.00007 0.00000 0.00009 0.00009 1.88613 A54 1.88598 0.00008 0.00000 0.00011 0.00011 1.88609 A55 1.85897 -0.00018 0.00000 -0.00019 -0.00019 1.85877 A56 1.86936 0.00001 0.00000 0.00039 0.00039 1.86974 A57 1.86932 0.00001 0.00000 0.00043 0.00043 1.86975 D1 -0.99988 -0.00004 0.00000 0.00091 0.00091 -0.99897 D2 -3.12954 -0.00004 0.00000 0.00089 0.00089 -3.12865 D3 1.11646 -0.00001 0.00000 0.00055 0.00055 1.11701 D4 1.00658 0.00005 0.00000 0.00027 0.00027 1.00685 D5 -1.12308 0.00005 0.00000 0.00025 0.00025 -1.12283 D6 3.12292 0.00008 0.00000 -0.00009 -0.00009 3.12283 D7 0.00001 0.00001 0.00000 -0.00034 -0.00034 -0.00033 D8 -1.79875 0.00019 0.00000 -0.00785 -0.00785 -1.80660 D9 1.92021 0.00000 0.00000 -0.00076 -0.00076 1.91945 D10 1.80166 -0.00023 0.00000 0.00694 0.00694 1.80860 D11 0.00290 -0.00005 0.00000 -0.00057 -0.00057 0.00233 D12 -2.56133 -0.00023 0.00000 0.00652 0.00652 -2.55481 D13 -1.92047 0.00002 0.00000 0.00029 0.00030 -1.92017 D14 2.56395 0.00020 0.00000 -0.00722 -0.00721 2.55674 D15 -0.00028 0.00002 0.00000 -0.00013 -0.00013 -0.00040 D16 -1.89363 -0.00008 0.00000 0.00143 0.00144 -1.89219 D17 0.09554 -0.00004 0.00000 0.00093 0.00093 0.09647 D18 2.78166 0.00028 0.00000 -0.00423 -0.00423 2.77744 D19 -1.81364 0.00000 0.00000 0.00020 0.00020 -1.81344 D20 1.13859 -0.00007 0.00000 -0.00227 -0.00227 1.13632 D21 -1.71178 0.00007 0.00000 0.00056 0.00056 -1.71122 D22 1.24045 0.00000 0.00000 -0.00191 -0.00191 1.23854 D23 0.00099 0.00000 0.00000 0.00002 0.00002 0.00101 D24 2.95322 -0.00007 0.00000 -0.00245 -0.00245 2.95077 D25 2.71819 0.00009 0.00000 -0.00393 -0.00393 2.71426 D26 -0.61276 0.00002 0.00000 -0.00640 -0.00640 -0.61916 D27 -1.18847 0.00001 0.00000 0.00021 0.00021 -1.18826 D28 2.99032 -0.00003 0.00000 0.00082 0.00082 2.99114 D29 0.98609 -0.00002 0.00000 0.00048 0.00048 0.98657 D30 -1.62957 0.00007 0.00000 0.00010 0.00011 -1.62947 D31 2.54922 0.00003 0.00000 0.00071 0.00072 2.54993 D32 0.54499 0.00004 0.00000 0.00037 0.00038 0.54537 D33 0.58429 0.00001 0.00000 0.00571 0.00571 0.59000 D34 -1.52010 -0.00002 0.00000 0.00632 0.00632 -1.51378 D35 2.75886 -0.00001 0.00000 0.00598 0.00598 2.76484 D36 -2.96278 0.00009 0.00000 0.00177 0.00177 -2.96101 D37 1.21601 0.00006 0.00000 0.00238 0.00238 1.21839 D38 -0.78822 0.00007 0.00000 0.00204 0.00204 -0.78618 D39 0.99979 0.00003 0.00000 -0.00031 -0.00031 0.99948 D40 -1.00660 -0.00005 0.00000 0.00021 0.00020 -1.00640 D41 3.12943 0.00003 0.00000 -0.00029 -0.00029 3.12914 D42 1.12304 -0.00006 0.00000 0.00022 0.00022 1.12326 D43 -1.11706 0.00002 0.00000 0.00032 0.00031 -1.11675 D44 -3.12345 -0.00006 0.00000 0.00083 0.00083 -3.12262 D45 2.43864 0.00003 0.00000 0.00117 0.00118 2.43982 D46 -1.75801 0.00001 0.00000 -0.00001 -0.00001 -1.75802 D47 0.28304 0.00004 0.00000 0.00031 0.00032 0.28335 D48 -1.13807 0.00006 0.00000 0.00228 0.00228 -1.13579 D49 1.81431 0.00000 0.00000 -0.00018 -0.00018 1.81413 D50 -1.23997 0.00002 0.00000 0.00181 0.00181 -1.23816 D51 1.71242 -0.00004 0.00000 -0.00065 -0.00065 1.71176 D52 -2.95229 0.00005 0.00000 0.00220 0.00220 -2.95009 D53 0.00010 -0.00001 0.00000 -0.00026 -0.00026 -0.00016 D54 0.61153 -0.00004 0.00000 0.00656 0.00655 0.61808 D55 -2.71927 -0.00010 0.00000 0.00409 0.00409 -2.71518 D56 -2.98740 0.00003 0.00000 -0.00225 -0.00225 -2.98965 D57 -0.98305 0.00001 0.00000 -0.00206 -0.00206 -0.98510 D58 1.19104 0.00000 0.00000 -0.00152 -0.00151 1.18952 D59 -2.54645 -0.00003 0.00000 -0.00201 -0.00202 -2.54847 D60 -0.54210 -0.00005 0.00000 -0.00182 -0.00182 -0.54392 D61 1.63198 -0.00006 0.00000 -0.00128 -0.00128 1.63070 D62 1.52423 0.00002 0.00000 -0.00752 -0.00752 1.51671 D63 -2.75461 0.00000 0.00000 -0.00733 -0.00732 -2.76193 D64 -0.58052 -0.00001 0.00000 -0.00678 -0.00678 -0.58731 D65 -1.21400 -0.00005 0.00000 -0.00317 -0.00317 -1.21717 D66 0.79035 -0.00008 0.00000 -0.00297 -0.00297 0.78737 D67 2.96443 -0.00009 0.00000 -0.00243 -0.00243 2.96200 D68 1.21513 -0.00013 0.00000 0.00707 0.00706 1.22219 D69 -2.51411 0.00011 0.00000 0.00003 0.00003 -2.51409 D70 -0.09510 0.00001 0.00000 -0.00073 -0.00073 -0.09583 D71 1.89273 0.00007 0.00000 -0.00053 -0.00053 1.89220 D72 -2.78407 -0.00022 0.00000 0.00499 0.00500 -2.77907 D73 -0.39344 -0.00004 0.00000 -0.00043 -0.00043 -0.39387 D74 0.44643 0.00023 0.00000 -0.00462 -0.00462 0.44181 D75 0.00010 0.00000 0.00000 0.00010 0.00010 0.00019 D76 -2.95382 0.00007 0.00000 0.00260 0.00260 -2.95122 D77 2.95386 -0.00007 0.00000 -0.00242 -0.00241 2.95144 D78 -0.00006 0.00000 0.00000 0.00009 0.00009 0.00003 D79 0.55504 0.00010 0.00000 0.00029 0.00029 0.55533 D80 2.58431 0.00004 0.00000 0.00044 0.00044 2.58475 D81 -1.64315 0.00006 0.00000 0.00050 0.00051 -1.64265 D82 -0.00239 0.00001 0.00000 0.00072 0.00072 -0.00166 D83 2.08625 -0.00001 0.00000 0.00015 0.00015 2.08640 D84 -2.18337 -0.00001 0.00000 0.00044 0.00044 -2.18294 D85 -2.09144 0.00002 0.00000 0.00143 0.00143 -2.09000 D86 -0.00280 0.00000 0.00000 0.00086 0.00086 -0.00194 D87 2.01076 0.00001 0.00000 0.00115 0.00115 2.01191 D88 2.17806 0.00002 0.00000 0.00126 0.00126 2.17932 D89 -2.01649 0.00000 0.00000 0.00069 0.00068 -2.01580 D90 -0.00293 0.00001 0.00000 0.00098 0.00098 -0.00195 D91 1.89079 -0.00002 0.00000 -0.00143 -0.00143 1.88936 D92 -2.17363 0.00003 0.00000 -0.00144 -0.00144 -2.17507 D93 -0.15086 0.00006 0.00000 -0.00136 -0.00136 -0.15222 D94 -1.89103 0.00003 0.00000 0.00135 0.00135 -1.88968 D95 2.17351 -0.00002 0.00000 0.00135 0.00135 2.17485 D96 0.15069 -0.00005 0.00000 0.00129 0.00129 0.15198 Item Value Threshold Converged? Maximum Force 0.001287 0.000450 NO RMS Force 0.000199 0.000300 YES Maximum Displacement 0.010528 0.001800 NO RMS Displacement 0.002230 0.001200 NO Predicted change in Energy= 1.786606D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.619187 -0.699631 -0.959868 2 6 0 -0.987311 -1.356414 0.293697 3 6 0 -0.988599 1.356858 0.294437 4 6 0 0.619681 0.699603 -0.959956 5 1 0 0.289059 -1.414068 -1.689589 6 1 0 0.288594 1.414689 -1.688480 7 6 0 -0.592634 -0.703869 1.453828 8 1 0 -0.126996 -1.249193 2.269426 9 6 0 -0.593226 0.704126 1.454057 10 1 0 -0.127984 1.249492 2.269891 11 1 0 -0.834690 2.430239 0.191670 12 1 0 -0.833063 -2.429771 0.190798 13 6 0 -2.082117 0.771304 -0.566733 14 1 0 -3.054273 1.137165 -0.171757 15 1 0 -2.023006 1.156679 -1.601387 16 6 0 -2.082260 -0.771287 -0.566167 17 1 0 -3.053755 -1.136596 -0.169020 18 1 0 -2.025241 -1.157487 -1.600623 19 6 0 2.406659 -0.000417 0.316052 20 1 0 2.245557 -0.000397 1.402027 21 1 0 3.450606 -0.000514 -0.021480 22 8 0 1.749016 -1.164524 -0.252851 23 8 0 1.749303 1.164027 -0.252704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.140940 0.000000 3 C 2.896102 2.713272 0.000000 4 C 1.399234 2.895044 2.142908 0.000000 5 H 1.073264 2.359209 3.639616 2.260371 0.000000 6 H 2.260645 3.638128 2.359349 1.073179 2.828757 7 C 2.700825 1.388340 2.397409 3.043977 3.341083 8 H 3.359635 2.157578 3.381486 3.845029 3.984229 9 C 3.044258 2.397407 1.388199 2.701596 3.892002 10 H 3.845606 3.381498 2.157453 3.360550 4.790194 11 H 3.638115 3.791100 1.089218 2.537033 4.425001 12 H 2.535044 1.089255 3.791239 3.636989 2.413849 13 C 3.100846 2.542857 1.510056 2.731205 3.414547 14 H 4.182014 3.272142 2.128992 3.782943 4.471070 15 H 3.292206 3.313555 2.168921 2.757562 3.458637 16 C 2.730925 1.510183 2.542781 3.101464 2.701555 17 H 3.782444 2.128995 3.270623 4.182265 3.682869 18 H 2.759203 2.169175 3.314787 3.294671 2.330179 19 C 2.304762 3.654895 3.656561 2.304672 3.241178 20 H 2.951704 3.676766 3.678133 2.951684 3.922300 21 H 3.063703 4.651119 4.652828 3.063501 3.843969 22 O 1.411564 2.796966 3.761838 2.291367 2.063483 23 O 2.291390 3.760350 2.798688 1.411361 3.292951 6 7 8 9 10 6 H 0.000000 7 C 3.890880 0.000000 8 H 4.788946 1.086000 0.000000 9 C 3.340366 1.407995 2.167407 0.000000 10 H 3.983658 2.167366 2.498686 1.086029 0.000000 11 H 2.414140 3.387368 4.284405 2.152067 2.492509 12 H 4.423763 2.152159 2.492587 3.387426 4.284477 13 C 2.700469 2.911591 3.993583 2.510956 3.477604 14 H 3.681335 3.477297 4.497002 2.981198 3.812797 15 H 2.327585 3.852524 4.936220 3.403646 4.311208 16 C 3.414532 2.510759 3.477361 2.911249 3.993240 17 H 4.470919 2.979599 3.811117 3.475175 4.494646 18 H 3.460874 3.404086 4.311499 3.853224 4.937004 19 C 3.241431 3.284073 3.434315 3.284926 3.435720 20 H 3.922168 2.924531 2.817957 2.925363 2.819417 21 H 3.844478 4.361082 4.427945 4.361915 4.429358 22 O 3.293357 2.933987 3.144594 3.448402 3.964193 23 O 2.063481 3.447601 3.962987 2.934617 3.145631 11 12 13 14 15 11 H 0.000000 12 H 4.860010 0.000000 13 C 2.209822 3.518646 0.000000 14 H 2.594353 4.217612 1.111282 0.000000 15 H 2.499820 4.182166 1.105675 1.762876 0.000000 16 C 3.518596 2.209990 1.542591 2.177741 2.189120 17 H 4.216238 2.594849 2.177691 2.273763 2.893653 18 H 4.183480 2.499836 2.189155 2.892402 2.314168 19 C 4.053381 4.051327 4.639393 5.599448 4.963605 20 H 4.106200 4.104490 4.816669 5.644381 5.346022 21 H 4.931304 4.929115 5.612845 6.605327 5.813401 22 O 4.449208 2.909434 4.303897 5.326906 4.629761 23 O 2.911662 4.447549 3.864275 4.804332 4.006160 16 17 18 19 20 16 C 0.000000 17 H 1.111296 0.000000 18 H 1.105667 1.762885 0.000000 19 C 4.639283 5.598421 4.965299 0.000000 20 H 4.816436 5.642858 5.347381 1.097859 0.000000 21 H 5.612788 6.604481 5.815255 1.097158 1.865078 22 O 3.864127 4.803584 4.007687 1.453027 2.083354 23 O 4.304019 5.326278 4.631792 1.453111 2.083335 21 22 23 21 H 0.000000 22 O 2.074575 0.000000 23 O 2.074622 2.328551 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.622430 0.699860 -0.955505 2 6 0 0.989430 1.356529 0.291217 3 6 0 0.991461 -1.356742 0.290748 4 6 0 -0.622543 -0.699375 -0.956212 5 1 0 -0.295736 1.414710 -1.686366 6 1 0 -0.294494 -1.414047 -1.686513 7 6 0 0.600077 0.703363 1.452797 8 1 0 0.137912 1.248199 2.270692 9 6 0 0.601055 -0.704631 1.452398 10 1 0 0.139584 -1.250486 2.270045 11 1 0 0.837391 -2.430120 0.188188 12 1 0 0.834434 2.429890 0.189479 13 6 0 2.080991 -0.770507 -0.575001 14 1 0 3.054988 -1.136275 -0.184501 15 1 0 2.017399 -1.155441 -1.609554 16 6 0 2.080716 0.772084 -0.573752 17 1 0 3.053862 1.137484 -0.180754 18 1 0 2.019006 1.158726 -1.607773 19 6 0 -2.404038 -0.000410 0.328016 20 1 0 -2.238123 -0.000866 1.413266 21 1 0 -3.449471 -0.000451 -0.004885 22 8 0 -1.749241 1.164129 -0.243280 23 8 0 -1.748892 -1.164422 -0.244164 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533188 1.0815002 0.9943655 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.1464535953 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: "H:\Computational Labs\Transition States - 3rd Year\Exercise2\endo_guessts_tsberny_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000395 0.000123 -0.000098 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.615365817742E-02 A.U. after 14 cycles NFock= 13 Conv=0.87D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022505 -0.000090851 -0.000004666 2 6 -0.000073895 -0.000035550 -0.000036444 3 6 -0.000041560 0.000065024 -0.000044518 4 6 0.000008399 0.000082762 0.000016240 5 1 -0.000011330 -0.000005893 -0.000001791 6 1 0.000010923 0.000007327 -0.000023560 7 6 0.000043651 0.000041178 0.000024874 8 1 -0.000005883 -0.000003218 0.000005036 9 6 0.000048273 -0.000056614 0.000054208 10 1 -0.000007622 0.000002555 0.000005569 11 1 -0.000003395 0.000002953 0.000003190 12 1 -0.000006939 0.000004959 0.000001045 13 6 -0.000014603 -0.000024523 0.000006016 14 1 -0.000003397 -0.000001921 -0.000002713 15 1 -0.000011791 -0.000001207 -0.000013369 16 6 0.000010829 0.000003390 0.000017244 17 1 0.000001620 -0.000003655 -0.000005808 18 1 0.000006478 0.000006509 -0.000000138 19 6 0.000003409 0.000001790 0.000008542 20 1 -0.000002239 -0.000000338 -0.000002954 21 1 0.000000823 0.000000249 0.000002410 22 8 0.000011233 0.000011732 -0.000011032 23 8 0.000014512 -0.000006658 0.000002619 ------------------------------------------------------------------- Cartesian Forces: Max 0.000090851 RMS 0.000026464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000076370 RMS 0.000010434 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.07190 0.00085 0.00290 0.00489 0.00502 Eigenvalues --- 0.00763 0.00900 0.01037 0.01168 0.01264 Eigenvalues --- 0.01490 0.01644 0.01795 0.01857 0.02170 Eigenvalues --- 0.02427 0.02559 0.02659 0.02734 0.02872 Eigenvalues --- 0.03511 0.04220 0.04886 0.05004 0.05196 Eigenvalues --- 0.05249 0.05682 0.05838 0.06519 0.06791 Eigenvalues --- 0.07124 0.07523 0.08542 0.08933 0.09888 Eigenvalues --- 0.10229 0.10394 0.10723 0.12563 0.19313 Eigenvalues --- 0.21230 0.22093 0.22797 0.23527 0.23933 Eigenvalues --- 0.24832 0.25122 0.25161 0.26322 0.26592 Eigenvalues --- 0.26863 0.27600 0.28133 0.29601 0.30622 Eigenvalues --- 0.32078 0.32483 0.35397 0.36236 0.42173 Eigenvalues --- 0.53208 0.53551 0.60665 Eigenvectors required to have negative eigenvalues: R1 R9 D12 R10 D10 1 -0.51648 -0.48750 0.20639 -0.18993 0.18989 D14 D18 D8 R5 D72 1 -0.17948 -0.17580 -0.15994 -0.15920 0.14818 RFO step: Lambda0=1.633138069D-13 Lambda=-1.75752003D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00040617 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.04579 0.00002 0.00000 0.00068 0.00068 4.04648 R2 2.64417 0.00007 0.00000 0.00019 0.00019 2.64436 R3 2.02818 0.00000 0.00000 -0.00001 -0.00001 2.02817 R4 2.66747 0.00000 0.00000 -0.00008 -0.00008 2.66739 R5 4.45826 0.00001 0.00000 0.00006 0.00006 4.45832 R6 2.62358 0.00005 0.00000 0.00009 0.00009 2.62367 R7 2.05839 -0.00001 0.00000 -0.00003 -0.00003 2.05836 R8 2.85383 -0.00001 0.00000 -0.00011 -0.00011 2.85373 R9 4.04951 0.00001 0.00000 -0.00044 -0.00044 4.04907 R10 4.45852 0.00001 0.00000 0.00048 0.00048 4.45901 R11 2.62332 0.00008 0.00000 0.00019 0.00019 2.62350 R12 2.05832 0.00000 0.00000 -0.00002 -0.00002 2.05830 R13 2.85359 0.00002 0.00000 0.00003 0.00003 2.85362 R14 2.02801 0.00001 0.00000 0.00005 0.00005 2.02806 R15 2.66709 0.00001 0.00000 0.00006 0.00006 2.66715 R16 4.39850 0.00001 0.00000 0.00312 0.00312 4.40161 R17 2.05224 0.00000 0.00000 0.00001 0.00001 2.05225 R18 2.66072 -0.00001 0.00000 -0.00005 -0.00005 2.66067 R19 2.05230 0.00000 0.00000 -0.00001 -0.00001 2.05228 R20 2.10002 0.00000 0.00000 0.00002 0.00002 2.10004 R21 2.08942 0.00001 0.00000 0.00003 0.00003 2.08945 R22 2.91508 0.00000 0.00000 -0.00004 -0.00004 2.91503 R23 2.10004 0.00000 0.00000 -0.00001 -0.00001 2.10003 R24 2.08941 0.00000 0.00000 0.00003 0.00003 2.08943 R25 2.07465 0.00000 0.00000 0.00000 0.00000 2.07465 R26 2.07333 0.00000 0.00000 -0.00001 -0.00001 2.07332 R27 2.74582 0.00001 0.00000 0.00001 0.00001 2.74584 R28 2.74598 0.00001 0.00000 -0.00004 -0.00004 2.74594 A1 1.88291 0.00000 0.00000 -0.00017 -0.00017 1.88274 A2 1.77858 0.00002 0.00000 0.00036 0.00036 1.77894 A3 2.29927 0.00000 0.00000 0.00007 0.00007 2.29934 A4 1.90614 -0.00001 0.00000 -0.00001 -0.00001 1.90613 A5 1.94713 0.00001 0.00000 0.00006 0.00006 1.94719 A6 1.70295 0.00000 0.00000 -0.00031 -0.00031 1.70265 A7 1.71199 0.00000 0.00000 0.00015 0.00015 1.71214 A8 1.66273 0.00000 0.00000 -0.00012 -0.00012 1.66261 A9 2.16537 0.00000 0.00000 -0.00033 -0.00033 2.16504 A10 1.38970 0.00000 0.00000 0.00012 0.00012 1.38982 A11 1.49380 0.00000 0.00000 -0.00008 -0.00008 1.49371 A12 2.09652 0.00000 0.00000 -0.00002 -0.00002 2.09650 A13 2.09415 0.00000 0.00000 0.00017 0.00017 2.09433 A14 2.01605 0.00000 0.00000 -0.00003 -0.00003 2.01601 A15 1.70219 0.00000 0.00000 -0.00010 -0.00010 1.70208 A16 1.71224 0.00000 0.00000 -0.00005 -0.00005 1.71219 A17 1.66165 0.00000 0.00000 0.00048 0.00048 1.66213 A18 2.16447 0.00000 0.00000 -0.00013 -0.00013 2.16434 A19 1.38987 0.00000 0.00000 0.00000 0.00000 1.38987 A20 1.49293 0.00000 0.00000 0.00048 0.00048 1.49341 A21 2.09663 0.00000 0.00000 0.00000 0.00000 2.09663 A22 2.09475 -0.00001 0.00000 -0.00019 -0.00019 2.09455 A23 2.01601 0.00001 0.00000 0.00006 0.00006 2.01607 A24 1.88222 0.00000 0.00000 0.00013 0.00013 1.88235 A25 2.29998 -0.00001 0.00000 -0.00020 -0.00020 2.29978 A26 1.90637 -0.00001 0.00000 -0.00010 -0.00010 1.90627 A27 1.77872 0.00001 0.00000 0.00015 0.00015 1.77887 A28 1.94748 0.00001 0.00000 -0.00012 -0.00012 1.94736 A29 0.96212 0.00000 0.00000 -0.00036 -0.00036 0.96176 A30 1.77944 0.00000 0.00000 -0.00031 -0.00031 1.77913 A31 2.10998 0.00000 0.00000 -0.00005 -0.00005 2.10993 A32 2.06013 0.00000 0.00000 0.00005 0.00005 2.06018 A33 2.09694 0.00000 0.00000 0.00005 0.00005 2.09698 A34 2.06030 -0.00001 0.00000 -0.00003 -0.00003 2.06026 A35 2.10994 0.00000 0.00000 -0.00002 -0.00002 2.10992 A36 2.09683 0.00000 0.00000 0.00009 0.00009 2.09692 A37 1.87878 0.00000 0.00000 -0.00006 -0.00006 1.87872 A38 1.93884 0.00000 0.00000 0.00012 0.00012 1.93896 A39 1.96885 0.00000 0.00000 0.00003 0.00003 1.96888 A40 1.83860 0.00000 0.00000 -0.00005 -0.00005 1.83855 A41 1.90605 -0.00001 0.00000 -0.00005 -0.00005 1.90600 A42 1.92718 0.00000 0.00000 0.00000 0.00000 1.92719 A43 1.69788 0.00000 0.00000 -0.00070 -0.00070 1.69718 A44 1.96882 0.00001 0.00000 0.00004 0.00004 1.96886 A45 1.87862 0.00000 0.00000 0.00007 0.00007 1.87870 A46 1.93904 0.00000 0.00000 -0.00006 -0.00006 1.93899 A47 1.90597 0.00000 0.00000 0.00002 0.00002 1.90600 A48 1.92724 0.00000 0.00000 -0.00006 -0.00006 1.92718 A49 1.83860 0.00000 0.00000 -0.00002 -0.00002 1.83858 A50 2.03078 0.00000 0.00000 0.00000 0.00000 2.03079 A51 1.89747 0.00000 0.00000 -0.00001 -0.00001 1.89745 A52 1.89734 0.00000 0.00000 0.00002 0.00002 1.89736 A53 1.88613 0.00000 0.00000 0.00000 0.00000 1.88613 A54 1.88609 0.00000 0.00000 0.00003 0.00003 1.88612 A55 1.85877 0.00001 0.00000 -0.00004 -0.00004 1.85873 A56 1.86974 0.00001 0.00000 0.00003 0.00003 1.86977 A57 1.86975 0.00000 0.00000 0.00003 0.00003 1.86978 D1 -0.99897 -0.00001 0.00000 -0.00023 -0.00023 -0.99921 D2 -3.12865 0.00000 0.00000 -0.00017 -0.00017 -3.12883 D3 1.11701 -0.00001 0.00000 -0.00014 -0.00014 1.11687 D4 1.00685 -0.00001 0.00000 -0.00015 -0.00015 1.00669 D5 -1.12283 -0.00001 0.00000 -0.00009 -0.00009 -1.12292 D6 3.12283 -0.00001 0.00000 -0.00006 -0.00006 3.12277 D7 -0.00033 0.00000 0.00000 0.00018 0.00019 -0.00014 D8 -1.80660 0.00001 0.00000 -0.00052 -0.00052 -1.80712 D9 1.91945 0.00001 0.00000 0.00037 0.00037 1.91982 D10 1.80860 -0.00001 0.00000 -0.00038 -0.00038 1.80822 D11 0.00233 0.00000 0.00000 -0.00108 -0.00108 0.00125 D12 -2.55481 0.00000 0.00000 -0.00019 -0.00019 -2.55500 D13 -1.92017 -0.00001 0.00000 -0.00014 -0.00014 -1.92031 D14 2.55674 0.00000 0.00000 -0.00084 -0.00084 2.55590 D15 -0.00040 0.00000 0.00000 0.00005 0.00005 -0.00035 D16 -1.89219 0.00000 0.00000 0.00032 0.00032 -1.89187 D17 0.09647 0.00000 0.00000 0.00029 0.00029 0.09676 D18 2.77744 0.00000 0.00000 0.00049 0.00049 2.77792 D19 -1.81344 0.00000 0.00000 -0.00024 -0.00024 -1.81368 D20 1.13632 0.00001 0.00000 0.00004 0.00004 1.13635 D21 -1.71122 0.00000 0.00000 -0.00018 -0.00018 -1.71141 D22 1.23854 0.00001 0.00000 0.00009 0.00009 1.23863 D23 0.00101 0.00000 0.00000 -0.00025 -0.00025 0.00075 D24 2.95077 0.00000 0.00000 0.00002 0.00002 2.95079 D25 2.71426 0.00000 0.00000 0.00005 0.00005 2.71432 D26 -0.61916 0.00001 0.00000 0.00032 0.00032 -0.61884 D27 -1.18826 0.00000 0.00000 -0.00060 -0.00060 -1.18886 D28 2.99114 0.00000 0.00000 -0.00070 -0.00070 2.99044 D29 0.98657 0.00000 0.00000 -0.00069 -0.00069 0.98588 D30 -1.62947 0.00000 0.00000 -0.00060 -0.00060 -1.63007 D31 2.54993 0.00000 0.00000 -0.00070 -0.00070 2.54923 D32 0.54537 0.00000 0.00000 -0.00069 -0.00069 0.54468 D33 0.59000 -0.00001 0.00000 -0.00100 -0.00100 0.58901 D34 -1.51378 -0.00001 0.00000 -0.00110 -0.00110 -1.51488 D35 2.76484 -0.00001 0.00000 -0.00109 -0.00109 2.76375 D36 -2.96101 0.00000 0.00000 -0.00070 -0.00070 -2.96172 D37 1.21839 0.00000 0.00000 -0.00081 -0.00081 1.21758 D38 -0.78618 0.00000 0.00000 -0.00079 -0.00079 -0.78697 D39 0.99948 0.00000 0.00000 -0.00005 -0.00005 0.99943 D40 -1.00640 0.00001 0.00000 -0.00005 -0.00005 -1.00645 D41 3.12914 0.00000 0.00000 -0.00008 -0.00008 3.12905 D42 1.12326 0.00001 0.00000 -0.00009 -0.00009 1.12317 D43 -1.11675 0.00001 0.00000 0.00007 0.00007 -1.11668 D44 -3.12262 0.00001 0.00000 0.00007 0.00007 -3.12255 D45 2.43982 -0.00001 0.00000 0.00037 0.00037 2.44019 D46 -1.75802 -0.00001 0.00000 0.00035 0.00035 -1.75768 D47 0.28335 0.00000 0.00000 0.00029 0.00029 0.28364 D48 -1.13579 -0.00001 0.00000 -0.00027 -0.00027 -1.13606 D49 1.81413 0.00000 0.00000 -0.00006 -0.00006 1.81407 D50 -1.23816 0.00000 0.00000 -0.00024 -0.00024 -1.23839 D51 1.71176 0.00000 0.00000 -0.00003 -0.00003 1.71174 D52 -2.95009 -0.00001 0.00000 -0.00015 -0.00015 -2.95024 D53 -0.00016 0.00000 0.00000 0.00006 0.00006 -0.00011 D54 0.61808 -0.00001 0.00000 0.00018 0.00018 0.61826 D55 -2.71518 0.00000 0.00000 0.00039 0.00039 -2.71479 D56 -2.98965 0.00000 0.00000 -0.00083 -0.00083 -2.99048 D57 -0.98510 0.00000 0.00000 -0.00087 -0.00087 -0.98597 D58 1.18952 0.00000 0.00000 -0.00075 -0.00075 1.18877 D59 -2.54847 0.00000 0.00000 -0.00087 -0.00087 -2.54934 D60 -0.54392 0.00000 0.00000 -0.00090 -0.00090 -0.54483 D61 1.63070 0.00000 0.00000 -0.00079 -0.00079 1.62992 D62 1.51671 0.00000 0.00000 -0.00096 -0.00096 1.51575 D63 -2.76193 0.00000 0.00000 -0.00099 -0.00099 -2.76293 D64 -0.58731 0.00001 0.00000 -0.00088 -0.00088 -0.58818 D65 -1.21717 0.00000 0.00000 -0.00063 -0.00063 -1.21780 D66 0.78737 0.00000 0.00000 -0.00066 -0.00066 0.78671 D67 2.96200 0.00000 0.00000 -0.00055 -0.00055 2.96145 D68 1.22219 -0.00001 0.00000 0.00114 0.00114 1.22333 D69 -2.51409 -0.00001 0.00000 0.00024 0.00024 -2.51385 D70 -0.09583 0.00000 0.00000 -0.00037 -0.00037 -0.09620 D71 1.89220 0.00000 0.00000 -0.00019 -0.00019 1.89201 D72 -2.77907 0.00001 0.00000 0.00035 0.00035 -2.77872 D73 -0.39387 0.00000 0.00000 -0.00039 -0.00039 -0.39426 D74 0.44181 0.00000 0.00000 -0.00104 -0.00104 0.44077 D75 0.00019 0.00000 0.00000 0.00005 0.00005 0.00024 D76 -2.95122 -0.00001 0.00000 -0.00015 -0.00015 -2.95137 D77 2.95144 0.00001 0.00000 0.00031 0.00031 2.95175 D78 0.00003 0.00000 0.00000 0.00011 0.00011 0.00014 D79 0.55533 0.00000 0.00000 0.00052 0.00052 0.55585 D80 2.58475 0.00000 0.00000 0.00048 0.00048 2.58523 D81 -1.64265 0.00000 0.00000 0.00039 0.00039 -1.64225 D82 -0.00166 0.00000 0.00000 0.00120 0.00120 -0.00046 D83 2.08640 0.00000 0.00000 0.00133 0.00133 2.08773 D84 -2.18294 0.00000 0.00000 0.00129 0.00129 -2.18165 D85 -2.09000 0.00000 0.00000 0.00129 0.00129 -2.08871 D86 -0.00194 0.00000 0.00000 0.00142 0.00142 -0.00052 D87 2.01191 0.00000 0.00000 0.00138 0.00138 2.01329 D88 2.17932 0.00000 0.00000 0.00138 0.00138 2.18070 D89 -2.01580 0.00000 0.00000 0.00151 0.00151 -2.01429 D90 -0.00195 0.00000 0.00000 0.00147 0.00147 -0.00048 D91 1.88936 0.00000 0.00000 -0.00051 -0.00051 1.88885 D92 -2.17507 0.00000 0.00000 -0.00052 -0.00052 -2.17559 D93 -0.15222 0.00000 0.00000 -0.00051 -0.00051 -0.15272 D94 -1.88968 0.00000 0.00000 0.00057 0.00057 -1.88912 D95 2.17485 0.00000 0.00000 0.00053 0.00053 2.17539 D96 0.15198 0.00000 0.00000 0.00054 0.00054 0.15252 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.002496 0.001800 NO RMS Displacement 0.000406 0.001200 YES Predicted change in Energy=-8.787506D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.619387 -0.699787 -0.959814 2 6 0 -0.987623 -1.356461 0.293770 3 6 0 -0.988411 1.356872 0.294188 4 6 0 0.619707 0.699551 -0.959978 5 1 0 0.289093 -1.414355 -1.689327 6 1 0 0.288977 1.414416 -1.688917 7 6 0 -0.592629 -0.703814 1.453790 8 1 0 -0.127210 -1.249213 2.269470 9 6 0 -0.592916 0.704153 1.453893 10 1 0 -0.127582 1.249573 2.269629 11 1 0 -0.834430 2.430222 0.191317 12 1 0 -0.833614 -2.429851 0.191024 13 6 0 -2.082421 0.771330 -0.566395 14 1 0 -3.054364 1.136793 -0.170493 15 1 0 -2.024327 1.157085 -1.600981 16 6 0 -2.082228 -0.771238 -0.566367 17 1 0 -3.053874 -1.136921 -0.169948 18 1 0 -2.024537 -1.157010 -1.600961 19 6 0 2.406713 -0.000295 0.316152 20 1 0 2.245202 -0.000247 1.402065 21 1 0 3.450783 -0.000348 -0.020987 22 8 0 1.749342 -1.164470 -0.252942 23 8 0 1.749469 1.164031 -0.252919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.141303 0.000000 3 C 2.896098 2.713334 0.000000 4 C 1.399337 2.895268 2.142673 0.000000 5 H 1.073262 2.359243 3.639512 2.260498 0.000000 6 H 2.260666 3.638477 2.359605 1.073204 2.828770 7 C 2.700831 1.388386 2.397447 3.043923 3.340881 8 H 3.359695 2.157592 3.381580 3.845113 3.984049 9 C 3.044127 2.397459 1.388299 2.701342 3.891766 10 H 3.845421 3.381583 2.157523 3.360256 4.789932 11 H 3.638082 3.791165 1.089207 2.536773 4.424917 12 H 2.535501 1.089239 3.791290 3.637321 2.414005 13 C 3.101408 2.542826 1.510073 2.731585 3.415007 14 H 4.182404 3.271586 2.128973 3.783288 4.471455 15 H 3.293675 3.314023 2.169032 2.758829 3.460060 16 C 2.731050 1.510127 2.542803 3.101387 2.701444 17 H 3.782568 2.128996 3.271172 4.182340 3.682513 18 H 2.758706 2.169096 3.314325 3.293889 2.329575 19 C 2.304758 3.655298 3.656399 2.304709 3.241269 20 H 2.951457 3.676791 3.677692 2.951473 3.922086 21 H 3.063888 4.651619 4.652723 3.063748 3.844354 22 O 1.411523 2.797630 3.761889 2.291407 2.063485 23 O 2.291419 3.760774 2.798660 1.411395 3.293029 6 7 8 9 10 6 H 0.000000 7 C 3.891110 0.000000 8 H 4.789254 1.086005 0.000000 9 C 3.340578 1.407968 2.167415 0.000000 10 H 3.983814 2.167391 2.498785 1.086022 0.000000 11 H 2.414371 3.387401 4.284520 2.152147 2.492578 12 H 4.424113 2.152174 2.492560 3.387441 4.284535 13 C 2.701322 2.911474 3.993441 2.510916 3.477520 14 H 3.682474 3.476531 4.496073 2.980693 3.812213 15 H 2.329233 3.852834 4.936569 3.403871 4.311359 16 C 3.414647 2.510874 3.477431 2.911406 3.993394 17 H 4.471156 2.980240 3.811657 3.476022 4.495561 18 H 3.460103 3.404005 4.311448 3.852999 4.936754 19 C 3.241375 3.284085 3.434533 3.284582 3.435243 20 H 3.922021 2.924204 2.817915 2.924684 2.818655 21 H 3.844550 4.361080 4.428080 4.361547 4.428760 22 O 3.293226 2.934275 3.145027 3.448363 3.964064 23 O 2.063448 3.447771 3.963346 2.934529 3.145454 11 12 13 14 15 11 H 0.000000 12 H 4.860073 0.000000 13 C 2.209871 3.518631 0.000000 14 H 2.594604 4.217034 1.111294 0.000000 15 H 2.499813 4.182725 1.105689 1.762862 0.000000 16 C 3.518584 2.209904 1.542568 2.177694 2.189111 17 H 4.216747 2.594517 2.177685 2.273715 2.893144 18 H 4.182923 2.499926 2.189103 2.892804 2.314095 19 C 4.053148 4.051928 4.639679 5.599389 4.964780 20 H 4.105755 4.104717 4.816481 5.643686 5.346642 21 H 4.931105 4.929857 5.613315 6.605481 5.814883 22 O 4.449163 2.910319 4.304414 5.327120 4.631134 23 O 2.911549 4.448077 3.864694 4.804617 4.007350 16 17 18 19 20 16 C 0.000000 17 H 1.111291 0.000000 18 H 1.105681 1.762876 0.000000 19 C 4.639374 5.598770 4.964805 0.000000 20 H 4.816202 5.643000 5.346675 1.097858 0.000000 21 H 5.613014 6.604888 5.814922 1.097153 1.865074 22 O 3.864427 4.804012 4.007415 1.453034 2.083348 23 O 4.304116 5.326665 4.631152 1.453089 2.083330 21 22 23 21 H 0.000000 22 O 2.074580 0.000000 23 O 2.074618 2.328501 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.622552 0.700053 -0.955411 2 6 0 0.989849 1.356544 0.291329 3 6 0 0.991275 -1.356790 0.290519 4 6 0 -0.622545 -0.699284 -0.956204 5 1 0 -0.295664 1.415028 -1.686059 6 1 0 -0.294884 -1.413742 -1.686925 7 6 0 0.600158 0.703282 1.452795 8 1 0 0.138234 1.248203 2.270777 9 6 0 0.600775 -0.704686 1.452261 10 1 0 0.139192 -1.250582 2.269807 11 1 0 0.837091 -2.430129 0.187849 12 1 0 0.835135 2.429943 0.189751 13 6 0 2.081319 -0.770602 -0.574644 14 1 0 3.055095 -1.136013 -0.183222 15 1 0 2.018727 -1.155905 -1.609136 16 6 0 2.080765 0.771966 -0.573920 17 1 0 3.054074 1.137701 -0.181650 18 1 0 2.018395 1.158190 -1.608073 19 6 0 -2.404036 -0.000434 0.328155 20 1 0 -2.237709 -0.000933 1.413341 21 1 0 -3.449591 -0.000477 -0.004349 22 8 0 -1.749469 1.164151 -0.243324 23 8 0 -1.749050 -1.164349 -0.244350 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533721 1.0814050 0.9942660 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.1406052852 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: "H:\Computational Labs\Transition States - 3rd Year\Exercise2\endo_guessts_tsberny_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000014 0.000005 0.000020 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.615375850919E-02 A.U. after 12 cycles NFock= 11 Conv=0.91D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000902 -0.000025267 -0.000001562 2 6 -0.000008438 -0.000008607 -0.000003940 3 6 0.000004262 0.000010163 -0.000023491 4 6 -0.000010850 0.000024580 0.000012796 5 1 -0.000002444 -0.000000216 -0.000000747 6 1 -0.000003676 0.000000316 -0.000007662 7 6 0.000013018 0.000029667 0.000002339 8 1 -0.000001705 0.000000028 0.000000827 9 6 0.000018056 -0.000035863 0.000014974 10 1 -0.000003068 -0.000000277 0.000001578 11 1 -0.000004003 0.000003474 0.000002746 12 1 -0.000001684 -0.000000037 0.000001295 13 6 -0.000003665 -0.000002769 -0.000000350 14 1 -0.000000476 0.000001857 -0.000002485 15 1 0.000002100 -0.000003484 -0.000000684 16 6 0.000001831 0.000003416 0.000001928 17 1 -0.000000202 -0.000003109 -0.000003118 18 1 0.000002474 0.000002578 -0.000000621 19 6 -0.000001965 0.000002237 0.000004259 20 1 0.000000377 -0.000000142 0.000000301 21 1 -0.000000276 0.000000042 -0.000000498 22 8 -0.000004172 -0.000000294 -0.000002153 23 8 0.000005411 0.000001706 0.000004269 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035863 RMS 0.000008998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024056 RMS 0.000003474 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.07075 0.00094 0.00290 0.00465 0.00500 Eigenvalues --- 0.00781 0.00898 0.01054 0.01145 0.01220 Eigenvalues --- 0.01490 0.01645 0.01792 0.01854 0.02171 Eigenvalues --- 0.02428 0.02561 0.02671 0.02736 0.02878 Eigenvalues --- 0.03516 0.04209 0.04883 0.05003 0.05196 Eigenvalues --- 0.05255 0.05683 0.05859 0.06519 0.06797 Eigenvalues --- 0.07127 0.07524 0.08542 0.08933 0.09888 Eigenvalues --- 0.10235 0.10394 0.10724 0.12564 0.19316 Eigenvalues --- 0.21238 0.22094 0.22803 0.23527 0.23933 Eigenvalues --- 0.24841 0.25122 0.25162 0.26326 0.26594 Eigenvalues --- 0.26864 0.27600 0.28133 0.29601 0.30623 Eigenvalues --- 0.32077 0.32487 0.35407 0.36433 0.42221 Eigenvalues --- 0.53208 0.53553 0.60782 Eigenvectors required to have negative eigenvalues: R1 R9 D12 R10 D10 1 -0.51356 -0.49016 0.20374 -0.18924 0.18891 D14 D18 D8 R5 D72 1 -0.18123 -0.17214 -0.16361 -0.15897 0.14843 RFO step: Lambda0=3.705996746D-09 Lambda=-2.61470472D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00016842 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.04648 -0.00001 0.00000 0.00062 0.00062 4.04710 R2 2.64436 0.00002 0.00000 0.00003 0.00003 2.64439 R3 2.02817 0.00000 0.00000 -0.00002 -0.00002 2.02815 R4 2.66739 0.00000 0.00000 -0.00006 -0.00006 2.66733 R5 4.45832 0.00000 0.00000 0.00021 0.00021 4.45853 R6 2.62367 0.00001 0.00000 -0.00003 -0.00003 2.62364 R7 2.05836 0.00000 0.00000 -0.00001 -0.00001 2.05835 R8 2.85373 0.00000 0.00000 -0.00002 -0.00002 2.85370 R9 4.04907 -0.00001 0.00000 -0.00048 -0.00048 4.04858 R10 4.45901 0.00000 0.00000 0.00003 0.00003 4.45904 R11 2.62350 0.00002 0.00000 0.00005 0.00005 2.62355 R12 2.05830 0.00000 0.00000 0.00001 0.00001 2.05831 R13 2.85362 0.00000 0.00000 0.00002 0.00002 2.85364 R14 2.02806 0.00001 0.00000 0.00003 0.00003 2.02809 R15 2.66715 0.00000 0.00000 0.00005 0.00005 2.66720 R16 4.40161 0.00000 0.00000 0.00024 0.00024 4.40185 R17 2.05225 0.00000 0.00000 0.00001 0.00001 2.05226 R18 2.66067 -0.00002 0.00000 -0.00004 -0.00004 2.66064 R19 2.05228 0.00000 0.00000 -0.00001 -0.00001 2.05228 R20 2.10004 0.00000 0.00000 0.00000 0.00000 2.10004 R21 2.08945 0.00000 0.00000 0.00000 0.00000 2.08945 R22 2.91503 0.00000 0.00000 -0.00001 -0.00001 2.91502 R23 2.10003 0.00000 0.00000 -0.00001 -0.00001 2.10003 R24 2.08943 0.00000 0.00000 0.00002 0.00002 2.08945 R25 2.07465 0.00000 0.00000 0.00000 0.00000 2.07465 R26 2.07332 0.00000 0.00000 0.00000 0.00000 2.07332 R27 2.74584 0.00001 0.00000 0.00003 0.00003 2.74587 R28 2.74594 0.00000 0.00000 -0.00002 -0.00002 2.74592 A1 1.88274 0.00000 0.00000 -0.00010 -0.00010 1.88264 A2 1.77894 0.00000 0.00000 -0.00005 -0.00005 1.77889 A3 2.29934 0.00000 0.00000 0.00009 0.00009 2.29942 A4 1.90613 0.00000 0.00000 0.00003 0.00003 1.90616 A5 1.94719 0.00000 0.00000 0.00008 0.00008 1.94727 A6 1.70265 0.00000 0.00000 -0.00019 -0.00019 1.70245 A7 1.71214 0.00000 0.00000 0.00012 0.00012 1.71226 A8 1.66261 0.00000 0.00000 -0.00022 -0.00022 1.66239 A9 2.16504 0.00000 0.00000 -0.00023 -0.00023 2.16481 A10 1.38982 0.00000 0.00000 0.00011 0.00011 1.38993 A11 1.49371 0.00000 0.00000 -0.00017 -0.00017 1.49355 A12 2.09650 0.00000 0.00000 0.00001 0.00001 2.09651 A13 2.09433 0.00000 0.00000 0.00013 0.00013 2.09445 A14 2.01601 0.00000 0.00000 -0.00001 -0.00001 2.01600 A15 1.70208 0.00000 0.00000 0.00006 0.00006 1.70214 A16 1.71219 0.00000 0.00000 0.00005 0.00005 1.71225 A17 1.66213 0.00000 0.00000 0.00008 0.00008 1.66221 A18 2.16434 0.00000 0.00000 0.00008 0.00008 2.16441 A19 1.38987 0.00000 0.00000 0.00008 0.00008 1.38995 A20 1.49341 0.00000 0.00000 0.00003 0.00003 1.49344 A21 2.09663 0.00000 0.00000 -0.00003 -0.00003 2.09660 A22 2.09455 0.00000 0.00000 -0.00004 -0.00004 2.09452 A23 2.01607 0.00000 0.00000 -0.00001 -0.00001 2.01606 A24 1.88235 0.00000 0.00000 0.00010 0.00010 1.88245 A25 2.29978 0.00000 0.00000 -0.00013 -0.00013 2.29965 A26 1.90627 0.00000 0.00000 -0.00003 -0.00003 1.90624 A27 1.77887 0.00000 0.00000 -0.00009 -0.00009 1.77878 A28 1.94736 0.00000 0.00000 0.00001 0.00001 1.94737 A29 0.96176 0.00000 0.00000 -0.00003 -0.00003 0.96173 A30 1.77913 0.00000 0.00000 -0.00010 -0.00010 1.77903 A31 2.10993 0.00000 0.00000 -0.00002 -0.00002 2.10991 A32 2.06018 0.00000 0.00000 0.00005 0.00005 2.06023 A33 2.09698 0.00000 0.00000 -0.00001 -0.00001 2.09697 A34 2.06026 0.00000 0.00000 -0.00001 -0.00001 2.06026 A35 2.10992 0.00000 0.00000 -0.00001 -0.00001 2.10992 A36 2.09692 0.00000 0.00000 0.00003 0.00003 2.09695 A37 1.87872 0.00000 0.00000 -0.00001 -0.00001 1.87871 A38 1.93896 0.00000 0.00000 0.00000 0.00000 1.93896 A39 1.96888 0.00000 0.00000 0.00001 0.00001 1.96890 A40 1.83855 0.00000 0.00000 0.00000 0.00000 1.83855 A41 1.90600 0.00000 0.00000 0.00003 0.00003 1.90603 A42 1.92719 0.00000 0.00000 -0.00004 -0.00004 1.92715 A43 1.69718 0.00000 0.00000 -0.00007 -0.00007 1.69711 A44 1.96886 0.00000 0.00000 0.00002 0.00002 1.96888 A45 1.87870 0.00000 0.00000 0.00005 0.00005 1.87874 A46 1.93899 0.00000 0.00000 -0.00004 -0.00004 1.93895 A47 1.90600 0.00000 0.00000 0.00005 0.00005 1.90605 A48 1.92718 0.00000 0.00000 -0.00005 -0.00005 1.92714 A49 1.83858 0.00000 0.00000 -0.00003 -0.00003 1.83855 A50 2.03079 0.00000 0.00000 0.00000 0.00000 2.03079 A51 1.89745 0.00000 0.00000 -0.00001 -0.00001 1.89744 A52 1.89736 0.00000 0.00000 0.00003 0.00003 1.89739 A53 1.88613 0.00000 0.00000 -0.00001 -0.00001 1.88612 A54 1.88612 0.00000 0.00000 -0.00001 -0.00001 1.88611 A55 1.85873 0.00000 0.00000 0.00000 0.00000 1.85873 A56 1.86977 0.00000 0.00000 0.00000 0.00000 1.86977 A57 1.86978 0.00000 0.00000 -0.00001 -0.00001 1.86978 D1 -0.99921 0.00000 0.00000 -0.00011 -0.00011 -0.99932 D2 -3.12883 0.00000 0.00000 -0.00010 -0.00010 -3.12893 D3 1.11687 0.00000 0.00000 -0.00007 -0.00007 1.11681 D4 1.00669 0.00000 0.00000 -0.00014 -0.00014 1.00655 D5 -1.12292 0.00000 0.00000 -0.00013 -0.00013 -1.12305 D6 3.12277 0.00000 0.00000 -0.00009 -0.00009 3.12268 D7 -0.00014 0.00000 0.00000 0.00013 0.00013 -0.00001 D8 -1.80712 0.00000 0.00000 -0.00024 -0.00024 -1.80736 D9 1.91982 0.00000 0.00000 0.00006 0.00006 1.91988 D10 1.80822 0.00000 0.00000 -0.00019 -0.00019 1.80804 D11 0.00125 0.00000 0.00000 -0.00056 -0.00056 0.00068 D12 -2.55500 0.00000 0.00000 -0.00026 -0.00026 -2.55526 D13 -1.92031 0.00000 0.00000 0.00023 0.00023 -1.92008 D14 2.55590 0.00000 0.00000 -0.00015 -0.00015 2.55575 D15 -0.00035 0.00000 0.00000 0.00016 0.00016 -0.00019 D16 -1.89187 0.00000 0.00000 0.00002 0.00002 -1.89185 D17 0.09676 0.00000 0.00000 -0.00011 -0.00011 0.09666 D18 2.77792 0.00000 0.00000 0.00023 0.00023 2.77815 D19 -1.81368 0.00000 0.00000 -0.00015 -0.00015 -1.81383 D20 1.13635 0.00000 0.00000 -0.00004 -0.00004 1.13632 D21 -1.71141 0.00000 0.00000 -0.00012 -0.00012 -1.71153 D22 1.23863 0.00000 0.00000 -0.00001 -0.00001 1.23862 D23 0.00075 0.00000 0.00000 -0.00013 -0.00013 0.00063 D24 2.95079 0.00000 0.00000 -0.00001 -0.00001 2.95077 D25 2.71432 0.00000 0.00000 0.00020 0.00020 2.71451 D26 -0.61884 0.00000 0.00000 0.00031 0.00031 -0.61852 D27 -1.18886 0.00000 0.00000 -0.00020 -0.00020 -1.18906 D28 2.99044 0.00000 0.00000 -0.00031 -0.00031 2.99013 D29 0.98588 0.00000 0.00000 -0.00028 -0.00028 0.98560 D30 -1.63007 0.00000 0.00000 -0.00019 -0.00019 -1.63026 D31 2.54923 0.00000 0.00000 -0.00030 -0.00030 2.54893 D32 0.54468 0.00000 0.00000 -0.00027 -0.00027 0.54441 D33 0.58901 0.00000 0.00000 -0.00054 -0.00054 0.58847 D34 -1.51488 0.00000 0.00000 -0.00065 -0.00065 -1.51553 D35 2.76375 0.00000 0.00000 -0.00062 -0.00062 2.76313 D36 -2.96172 0.00000 0.00000 -0.00022 -0.00022 -2.96194 D37 1.21758 0.00000 0.00000 -0.00033 -0.00033 1.21725 D38 -0.78697 0.00000 0.00000 -0.00031 -0.00031 -0.78728 D39 0.99943 0.00000 0.00000 -0.00010 -0.00010 0.99933 D40 -1.00645 0.00000 0.00000 -0.00006 -0.00006 -1.00651 D41 3.12905 0.00000 0.00000 -0.00010 -0.00010 3.12895 D42 1.12317 0.00000 0.00000 -0.00006 -0.00006 1.12312 D43 -1.11668 0.00000 0.00000 -0.00009 -0.00009 -1.11676 D44 -3.12255 0.00000 0.00000 -0.00005 -0.00005 -3.12260 D45 2.44019 0.00000 0.00000 0.00005 0.00005 2.44023 D46 -1.75768 0.00000 0.00000 0.00008 0.00008 -1.75759 D47 0.28364 0.00000 0.00000 0.00005 0.00005 0.28369 D48 -1.13606 0.00000 0.00000 -0.00011 -0.00011 -1.13617 D49 1.81407 0.00000 0.00000 -0.00002 -0.00002 1.81405 D50 -1.23839 0.00000 0.00000 -0.00005 -0.00005 -1.23845 D51 1.71174 0.00000 0.00000 0.00003 0.00003 1.71177 D52 -2.95024 0.00000 0.00000 -0.00020 -0.00020 -2.95044 D53 -0.00011 0.00000 0.00000 -0.00011 -0.00011 -0.00022 D54 0.61826 0.00000 0.00000 0.00001 0.00001 0.61828 D55 -2.71479 0.00000 0.00000 0.00010 0.00010 -2.71469 D56 -2.99048 0.00000 0.00000 -0.00011 -0.00011 -2.99059 D57 -0.98597 0.00000 0.00000 -0.00011 -0.00011 -0.98608 D58 1.18877 0.00000 0.00000 -0.00014 -0.00014 1.18863 D59 -2.54934 0.00000 0.00000 -0.00012 -0.00012 -2.54945 D60 -0.54483 0.00000 0.00000 -0.00012 -0.00012 -0.54494 D61 1.62992 0.00000 0.00000 -0.00015 -0.00015 1.62976 D62 1.51575 0.00000 0.00000 -0.00021 -0.00021 1.51554 D63 -2.76293 0.00000 0.00000 -0.00021 -0.00021 -2.76314 D64 -0.58818 0.00000 0.00000 -0.00025 -0.00025 -0.58843 D65 -1.21780 0.00000 0.00000 -0.00001 -0.00001 -1.21781 D66 0.78671 0.00000 0.00000 -0.00001 -0.00001 0.78670 D67 2.96145 0.00000 0.00000 -0.00004 -0.00004 2.96141 D68 1.22333 0.00000 0.00000 0.00048 0.00048 1.22381 D69 -2.51385 0.00000 0.00000 0.00015 0.00015 -2.51369 D70 -0.09620 0.00000 0.00000 -0.00015 -0.00015 -0.09635 D71 1.89201 0.00000 0.00000 -0.00009 -0.00009 1.89192 D72 -2.77872 0.00000 0.00000 0.00014 0.00014 -2.77858 D73 -0.39426 0.00000 0.00000 -0.00006 -0.00006 -0.39433 D74 0.44077 0.00000 0.00000 -0.00036 -0.00036 0.44041 D75 0.00024 0.00000 0.00000 -0.00006 -0.00006 0.00018 D76 -2.95137 0.00000 0.00000 -0.00014 -0.00014 -2.95151 D77 2.95175 0.00000 0.00000 0.00005 0.00005 2.95180 D78 0.00014 0.00000 0.00000 -0.00003 -0.00003 0.00011 D79 0.55585 0.00000 0.00000 0.00009 0.00009 0.55594 D80 2.58523 0.00000 0.00000 0.00008 0.00008 2.58531 D81 -1.64225 0.00000 0.00000 0.00009 0.00009 -1.64216 D82 -0.00046 0.00000 0.00000 0.00048 0.00048 0.00002 D83 2.08773 0.00000 0.00000 0.00059 0.00059 2.08832 D84 -2.18165 0.00000 0.00000 0.00056 0.00056 -2.18109 D85 -2.08871 0.00000 0.00000 0.00046 0.00046 -2.08825 D86 -0.00052 0.00000 0.00000 0.00057 0.00057 0.00005 D87 2.01329 0.00000 0.00000 0.00054 0.00054 2.01383 D88 2.18070 0.00000 0.00000 0.00047 0.00047 2.18117 D89 -2.01429 0.00000 0.00000 0.00057 0.00057 -2.01371 D90 -0.00048 0.00000 0.00000 0.00054 0.00054 0.00006 D91 1.88885 0.00000 0.00000 0.00004 0.00004 1.88889 D92 -2.17559 0.00000 0.00000 0.00003 0.00003 -2.17556 D93 -0.15272 0.00000 0.00000 0.00001 0.00001 -0.15271 D94 -1.88912 0.00000 0.00000 0.00008 0.00008 -1.88904 D95 2.17539 0.00000 0.00000 0.00006 0.00006 2.17545 D96 0.15252 0.00000 0.00000 0.00008 0.00008 0.15260 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000929 0.001800 YES RMS Displacement 0.000168 0.001200 YES Predicted change in Energy=-1.122053D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1413 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3993 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0733 -DE/DX = 0.0 ! ! R4 R(1,22) 1.4115 -DE/DX = 0.0 ! ! R5 R(2,5) 2.3592 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3884 -DE/DX = 0.0 ! ! R7 R(2,12) 1.0892 -DE/DX = 0.0 ! ! R8 R(2,16) 1.5101 -DE/DX = 0.0 ! ! R9 R(3,4) 2.1427 -DE/DX = 0.0 ! ! R10 R(3,6) 2.3596 -DE/DX = 0.0 ! ! R11 R(3,9) 1.3883 -DE/DX = 0.0 ! ! R12 R(3,11) 1.0892 -DE/DX = 0.0 ! ! R13 R(3,13) 1.5101 -DE/DX = 0.0 ! ! R14 R(4,6) 1.0732 -DE/DX = 0.0 ! ! R15 R(4,23) 1.4114 -DE/DX = 0.0 ! ! R16 R(6,15) 2.3292 -DE/DX = 0.0 ! ! R17 R(7,8) 1.086 -DE/DX = 0.0 ! ! R18 R(7,9) 1.408 -DE/DX = 0.0 ! ! R19 R(9,10) 1.086 -DE/DX = 0.0 ! ! R20 R(13,14) 1.1113 -DE/DX = 0.0 ! ! R21 R(13,15) 1.1057 -DE/DX = 0.0 ! ! R22 R(13,16) 1.5426 -DE/DX = 0.0 ! ! R23 R(16,17) 1.1113 -DE/DX = 0.0 ! ! R24 R(16,18) 1.1057 -DE/DX = 0.0 ! ! R25 R(19,20) 1.0979 -DE/DX = 0.0 ! ! R26 R(19,21) 1.0972 -DE/DX = 0.0 ! ! R27 R(19,22) 1.453 -DE/DX = 0.0 ! ! R28 R(19,23) 1.4531 -DE/DX = 0.0 ! ! A1 A(2,1,4) 107.8731 -DE/DX = 0.0 ! ! A2 A(2,1,22) 101.9257 -DE/DX = 0.0 ! ! A3 A(4,1,5) 131.7424 -DE/DX = 0.0 ! ! A4 A(4,1,22) 109.2131 -DE/DX = 0.0 ! ! A5 A(5,1,22) 111.5658 -DE/DX = 0.0 ! ! A6 A(1,2,7) 97.5544 -DE/DX = 0.0 ! ! A7 A(1,2,12) 98.0984 -DE/DX = 0.0 ! ! A8 A(1,2,16) 95.2607 -DE/DX = 0.0 ! ! A9 A(5,2,7) 124.0478 -DE/DX = 0.0 ! ! A10 A(5,2,12) 79.6311 -DE/DX = 0.0 ! ! A11 A(5,2,16) 85.5835 -DE/DX = 0.0 ! ! A12 A(7,2,12) 120.1207 -DE/DX = 0.0 ! ! A13 A(7,2,16) 119.9961 -DE/DX = 0.0 ! ! A14 A(12,2,16) 115.509 -DE/DX = 0.0 ! ! A15 A(4,3,9) 97.5221 -DE/DX = 0.0 ! ! A16 A(4,3,11) 98.1015 -DE/DX = 0.0 ! ! A17 A(4,3,13) 95.2328 -DE/DX = 0.0 ! ! A18 A(6,3,9) 124.0074 -DE/DX = 0.0 ! ! A19 A(6,3,11) 79.6338 -DE/DX = 0.0 ! ! A20 A(6,3,13) 85.5662 -DE/DX = 0.0 ! ! A21 A(9,3,11) 120.128 -DE/DX = 0.0 ! ! A22 A(9,3,13) 120.0091 -DE/DX = 0.0 ! ! A23 A(11,3,13) 115.5125 -DE/DX = 0.0 ! ! A24 A(1,4,3) 107.8506 -DE/DX = 0.0 ! ! A25 A(1,4,6) 131.7677 -DE/DX = 0.0 ! ! A26 A(1,4,23) 109.2213 -DE/DX = 0.0 ! ! A27 A(3,4,23) 101.9216 -DE/DX = 0.0 ! ! A28 A(6,4,23) 111.5758 -DE/DX = 0.0 ! ! A29 A(3,6,15) 55.1047 -DE/DX = 0.0 ! ! A30 A(4,6,15) 101.9367 -DE/DX = 0.0 ! ! A31 A(2,7,8) 120.8901 -DE/DX = 0.0 ! ! A32 A(2,7,9) 118.0394 -DE/DX = 0.0 ! ! A33 A(8,7,9) 120.1482 -DE/DX = 0.0 ! ! A34 A(3,9,7) 118.0443 -DE/DX = 0.0 ! ! A35 A(3,9,10) 120.8897 -DE/DX = 0.0 ! ! A36 A(7,9,10) 120.1447 -DE/DX = 0.0 ! ! A37 A(3,13,14) 107.6429 -DE/DX = 0.0 ! ! A38 A(3,13,15) 111.0941 -DE/DX = 0.0 ! ! A39 A(3,13,16) 112.8088 -DE/DX = 0.0 ! ! A40 A(14,13,15) 105.3409 -DE/DX = 0.0 ! ! A41 A(14,13,16) 109.206 -DE/DX = 0.0 ! ! A42 A(15,13,16) 110.4196 -DE/DX = 0.0 ! ! A43 A(6,15,13) 97.2415 -DE/DX = 0.0 ! ! A44 A(2,16,13) 112.8073 -DE/DX = 0.0 ! ! A45 A(2,16,17) 107.6413 -DE/DX = 0.0 ! ! A46 A(2,16,18) 111.0959 -DE/DX = 0.0 ! ! A47 A(13,16,17) 109.2056 -DE/DX = 0.0 ! ! A48 A(13,16,18) 110.4194 -DE/DX = 0.0 ! ! A49 A(17,16,18) 105.3429 -DE/DX = 0.0 ! ! A50 A(20,19,21) 116.3555 -DE/DX = 0.0 ! ! A51 A(20,19,22) 108.7159 -DE/DX = 0.0 ! ! A52 A(20,19,23) 108.7107 -DE/DX = 0.0 ! ! A53 A(21,19,22) 108.0673 -DE/DX = 0.0 ! ! A54 A(21,19,23) 108.0666 -DE/DX = 0.0 ! ! A55 A(22,19,23) 106.4973 -DE/DX = 0.0 ! ! A56 A(1,22,19) 107.1301 -DE/DX = 0.0 ! ! A57 A(4,23,19) 107.1306 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -57.2504 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -179.2685 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 63.9922 -DE/DX = 0.0 ! ! D4 D(22,1,2,7) 57.6793 -DE/DX = 0.0 ! ! D5 D(22,1,2,12) -64.3389 -DE/DX = 0.0 ! ! D6 D(22,1,2,16) 178.9218 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.008 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) -103.5401 -DE/DX = 0.0 ! ! D9 D(2,1,4,23) 109.9976 -DE/DX = 0.0 ! ! D10 D(5,1,4,3) 103.6036 -DE/DX = 0.0 ! ! D11 D(5,1,4,6) 0.0715 -DE/DX = 0.0 ! ! D12 D(5,1,4,23) -146.3908 -DE/DX = 0.0 ! ! D13 D(22,1,4,3) -110.0257 -DE/DX = 0.0 ! ! D14 D(22,1,4,6) 146.4423 -DE/DX = 0.0 ! ! D15 D(22,1,4,23) -0.02 -DE/DX = 0.0 ! ! D16 D(2,1,22,19) -108.3963 -DE/DX = 0.0 ! ! D17 D(4,1,22,19) 5.5441 -DE/DX = 0.0 ! ! D18 D(5,1,22,19) 159.1634 -DE/DX = 0.0 ! ! D19 D(1,2,7,8) -103.9162 -DE/DX = 0.0 ! ! D20 D(1,2,7,9) 65.1083 -DE/DX = 0.0 ! ! D21 D(5,2,7,8) -98.0565 -DE/DX = 0.0 ! ! D22 D(5,2,7,9) 70.968 -DE/DX = 0.0 ! ! D23 D(12,2,7,8) 0.0431 -DE/DX = 0.0 ! ! D24 D(12,2,7,9) 169.0676 -DE/DX = 0.0 ! ! D25 D(16,2,7,8) 155.5188 -DE/DX = 0.0 ! ! D26 D(16,2,7,9) -35.4566 -DE/DX = 0.0 ! ! D27 D(1,2,16,13) -68.1167 -DE/DX = 0.0 ! ! D28 D(1,2,16,17) 171.3394 -DE/DX = 0.0 ! ! D29 D(1,2,16,18) 56.487 -DE/DX = 0.0 ! ! D30 D(5,2,16,13) -93.3959 -DE/DX = 0.0 ! ! D31 D(5,2,16,17) 146.0602 -DE/DX = 0.0 ! ! D32 D(5,2,16,18) 31.2077 -DE/DX = 0.0 ! ! D33 D(7,2,16,13) 33.7476 -DE/DX = 0.0 ! ! D34 D(7,2,16,17) -86.7963 -DE/DX = 0.0 ! ! D35 D(7,2,16,18) 158.3512 -DE/DX = 0.0 ! ! D36 D(12,2,16,13) -169.6938 -DE/DX = 0.0 ! ! D37 D(12,2,16,17) 69.7623 -DE/DX = 0.0 ! ! D38 D(12,2,16,18) -45.0901 -DE/DX = 0.0 ! ! D39 D(9,3,4,1) 57.2631 -DE/DX = 0.0 ! ! D40 D(9,3,4,23) -57.6652 -DE/DX = 0.0 ! ! D41 D(11,3,4,1) 179.2815 -DE/DX = 0.0 ! ! D42 D(11,3,4,23) 64.3532 -DE/DX = 0.0 ! ! D43 D(13,3,4,1) -63.9808 -DE/DX = 0.0 ! ! D44 D(13,3,4,23) -178.9091 -DE/DX = 0.0 ! ! D45 D(9,3,6,15) 139.8124 -DE/DX = 0.0 ! ! D46 D(11,3,6,15) -100.7074 -DE/DX = 0.0 ! ! D47 D(13,3,6,15) 16.2516 -DE/DX = 0.0 ! ! D48 D(4,3,9,7) -65.0915 -DE/DX = 0.0 ! ! D49 D(4,3,9,10) 103.9385 -DE/DX = 0.0 ! ! D50 D(6,3,9,7) -70.9548 -DE/DX = 0.0 ! ! D51 D(6,3,9,10) 98.0753 -DE/DX = 0.0 ! ! D52 D(11,3,9,7) -169.0362 -DE/DX = 0.0 ! ! D53 D(11,3,9,10) -0.0061 -DE/DX = 0.0 ! ! D54 D(13,3,9,7) 35.4239 -DE/DX = 0.0 ! ! D55 D(13,3,9,10) -155.5461 -DE/DX = 0.0 ! ! D56 D(4,3,13,14) -171.3419 -DE/DX = 0.0 ! ! D57 D(4,3,13,15) -56.4919 -DE/DX = 0.0 ! ! D58 D(4,3,13,16) 68.1117 -DE/DX = 0.0 ! ! D59 D(6,3,13,14) -146.0663 -DE/DX = 0.0 ! ! D60 D(6,3,13,15) -31.2163 -DE/DX = 0.0 ! ! D61 D(6,3,13,16) 93.3874 -DE/DX = 0.0 ! ! D62 D(9,3,13,14) 86.846 -DE/DX = 0.0 ! ! D63 D(9,3,13,15) -158.3041 -DE/DX = 0.0 ! ! D64 D(9,3,13,16) -33.7004 -DE/DX = 0.0 ! ! D65 D(11,3,13,14) -69.7748 -DE/DX = 0.0 ! ! D66 D(11,3,13,15) 45.0752 -DE/DX = 0.0 ! ! D67 D(11,3,13,16) 169.6788 -DE/DX = 0.0 ! ! D68 D(1,4,6,15) 70.0917 -DE/DX = 0.0 ! ! D69 D(23,4,6,15) -144.0329 -DE/DX = 0.0 ! ! D70 D(1,4,23,19) -5.5121 -DE/DX = 0.0 ! ! D71 D(3,4,23,19) 108.4041 -DE/DX = 0.0 ! ! D72 D(6,4,23,19) -159.209 -DE/DX = 0.0 ! ! D73 D(3,6,15,13) -22.5896 -DE/DX = 0.0 ! ! D74 D(4,6,15,13) 25.2541 -DE/DX = 0.0 ! ! D75 D(2,7,9,3) 0.0138 -DE/DX = 0.0 ! ! D76 D(2,7,9,10) -169.101 -DE/DX = 0.0 ! ! D77 D(8,7,9,3) 169.1228 -DE/DX = 0.0 ! ! D78 D(8,7,9,10) 0.008 -DE/DX = 0.0 ! ! D79 D(3,13,15,6) 31.8479 -DE/DX = 0.0 ! ! D80 D(14,13,15,6) 148.1228 -DE/DX = 0.0 ! ! D81 D(16,13,15,6) -94.0942 -DE/DX = 0.0 ! ! D82 D(3,13,16,2) -0.0265 -DE/DX = 0.0 ! ! D83 D(3,13,16,17) 119.6182 -DE/DX = 0.0 ! ! D84 D(3,13,16,18) -124.9993 -DE/DX = 0.0 ! ! D85 D(14,13,16,2) -119.6745 -DE/DX = 0.0 ! ! D86 D(14,13,16,17) -0.0297 -DE/DX = 0.0 ! ! D87 D(14,13,16,18) 115.3528 -DE/DX = 0.0 ! ! D88 D(15,13,16,2) 124.9451 -DE/DX = 0.0 ! ! D89 D(15,13,16,17) -115.4101 -DE/DX = 0.0 ! ! D90 D(15,13,16,18) -0.0276 -DE/DX = 0.0 ! ! D91 D(20,19,22,1) 108.2231 -DE/DX = 0.0 ! ! D92 D(21,19,22,1) -124.6519 -DE/DX = 0.0 ! ! D93 D(23,19,22,1) -8.7504 -DE/DX = 0.0 ! ! D94 D(20,19,23,4) -108.2384 -DE/DX = 0.0 ! ! D95 D(21,19,23,4) 124.6407 -DE/DX = 0.0 ! ! D96 D(22,19,23,4) 8.7386 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.619387 -0.699787 -0.959814 2 6 0 -0.987623 -1.356461 0.293770 3 6 0 -0.988411 1.356872 0.294188 4 6 0 0.619707 0.699551 -0.959978 5 1 0 0.289093 -1.414355 -1.689327 6 1 0 0.288977 1.414416 -1.688917 7 6 0 -0.592629 -0.703814 1.453790 8 1 0 -0.127210 -1.249213 2.269470 9 6 0 -0.592916 0.704153 1.453893 10 1 0 -0.127582 1.249573 2.269629 11 1 0 -0.834430 2.430222 0.191317 12 1 0 -0.833614 -2.429851 0.191024 13 6 0 -2.082421 0.771330 -0.566395 14 1 0 -3.054364 1.136793 -0.170493 15 1 0 -2.024327 1.157085 -1.600981 16 6 0 -2.082228 -0.771238 -0.566367 17 1 0 -3.053874 -1.136921 -0.169948 18 1 0 -2.024537 -1.157010 -1.600961 19 6 0 2.406713 -0.000295 0.316152 20 1 0 2.245202 -0.000247 1.402065 21 1 0 3.450783 -0.000348 -0.020987 22 8 0 1.749342 -1.164470 -0.252942 23 8 0 1.749469 1.164031 -0.252919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.141303 0.000000 3 C 2.896098 2.713334 0.000000 4 C 1.399337 2.895268 2.142673 0.000000 5 H 1.073262 2.359243 3.639512 2.260498 0.000000 6 H 2.260666 3.638477 2.359605 1.073204 2.828770 7 C 2.700831 1.388386 2.397447 3.043923 3.340881 8 H 3.359695 2.157592 3.381580 3.845113 3.984049 9 C 3.044127 2.397459 1.388299 2.701342 3.891766 10 H 3.845421 3.381583 2.157523 3.360256 4.789932 11 H 3.638082 3.791165 1.089207 2.536773 4.424917 12 H 2.535501 1.089239 3.791290 3.637321 2.414005 13 C 3.101408 2.542826 1.510073 2.731585 3.415007 14 H 4.182404 3.271586 2.128973 3.783288 4.471455 15 H 3.293675 3.314023 2.169032 2.758829 3.460060 16 C 2.731050 1.510127 2.542803 3.101387 2.701444 17 H 3.782568 2.128996 3.271172 4.182340 3.682513 18 H 2.758706 2.169096 3.314325 3.293889 2.329575 19 C 2.304758 3.655298 3.656399 2.304709 3.241269 20 H 2.951457 3.676791 3.677692 2.951473 3.922086 21 H 3.063888 4.651619 4.652723 3.063748 3.844354 22 O 1.411523 2.797630 3.761889 2.291407 2.063485 23 O 2.291419 3.760774 2.798660 1.411395 3.293029 6 7 8 9 10 6 H 0.000000 7 C 3.891110 0.000000 8 H 4.789254 1.086005 0.000000 9 C 3.340578 1.407968 2.167415 0.000000 10 H 3.983814 2.167391 2.498785 1.086022 0.000000 11 H 2.414371 3.387401 4.284520 2.152147 2.492578 12 H 4.424113 2.152174 2.492560 3.387441 4.284535 13 C 2.701322 2.911474 3.993441 2.510916 3.477520 14 H 3.682474 3.476531 4.496073 2.980693 3.812213 15 H 2.329233 3.852834 4.936569 3.403871 4.311359 16 C 3.414647 2.510874 3.477431 2.911406 3.993394 17 H 4.471156 2.980240 3.811657 3.476022 4.495561 18 H 3.460103 3.404005 4.311448 3.852999 4.936754 19 C 3.241375 3.284085 3.434533 3.284582 3.435243 20 H 3.922021 2.924204 2.817915 2.924684 2.818655 21 H 3.844550 4.361080 4.428080 4.361547 4.428760 22 O 3.293226 2.934275 3.145027 3.448363 3.964064 23 O 2.063448 3.447771 3.963346 2.934529 3.145454 11 12 13 14 15 11 H 0.000000 12 H 4.860073 0.000000 13 C 2.209871 3.518631 0.000000 14 H 2.594604 4.217034 1.111294 0.000000 15 H 2.499813 4.182725 1.105689 1.762862 0.000000 16 C 3.518584 2.209904 1.542568 2.177694 2.189111 17 H 4.216747 2.594517 2.177685 2.273715 2.893144 18 H 4.182923 2.499926 2.189103 2.892804 2.314095 19 C 4.053148 4.051928 4.639679 5.599389 4.964780 20 H 4.105755 4.104717 4.816481 5.643686 5.346642 21 H 4.931105 4.929857 5.613315 6.605481 5.814883 22 O 4.449163 2.910319 4.304414 5.327120 4.631134 23 O 2.911549 4.448077 3.864694 4.804617 4.007350 16 17 18 19 20 16 C 0.000000 17 H 1.111291 0.000000 18 H 1.105681 1.762876 0.000000 19 C 4.639374 5.598770 4.964805 0.000000 20 H 4.816202 5.643000 5.346675 1.097858 0.000000 21 H 5.613014 6.604888 5.814922 1.097153 1.865074 22 O 3.864427 4.804012 4.007415 1.453034 2.083348 23 O 4.304116 5.326665 4.631152 1.453089 2.083330 21 22 23 21 H 0.000000 22 O 2.074580 0.000000 23 O 2.074618 2.328501 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.622552 0.700053 -0.955411 2 6 0 0.989849 1.356544 0.291329 3 6 0 0.991275 -1.356790 0.290519 4 6 0 -0.622545 -0.699284 -0.956204 5 1 0 -0.295664 1.415028 -1.686059 6 1 0 -0.294884 -1.413742 -1.686925 7 6 0 0.600158 0.703282 1.452795 8 1 0 0.138234 1.248203 2.270777 9 6 0 0.600775 -0.704686 1.452261 10 1 0 0.139192 -1.250582 2.269807 11 1 0 0.837091 -2.430129 0.187849 12 1 0 0.835135 2.429943 0.189751 13 6 0 2.081319 -0.770602 -0.574644 14 1 0 3.055095 -1.136013 -0.183222 15 1 0 2.018727 -1.155905 -1.609136 16 6 0 2.080765 0.771966 -0.573920 17 1 0 3.054074 1.137701 -0.181650 18 1 0 2.018395 1.158190 -1.608073 19 6 0 -2.404036 -0.000434 0.328155 20 1 0 -2.237709 -0.000933 1.413341 21 1 0 -3.449591 -0.000477 -0.004349 22 8 0 -1.749469 1.164151 -0.243324 23 8 0 -1.749050 -1.164349 -0.244350 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533721 1.0814050 0.9942660 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16556 -1.08677 -1.05742 -0.96427 -0.95368 Alpha occ. eigenvalues -- -0.94493 -0.86781 -0.80107 -0.78771 -0.76550 Alpha occ. eigenvalues -- -0.65827 -0.63424 -0.62155 -0.60249 -0.58367 Alpha occ. eigenvalues -- -0.56780 -0.55264 -0.52880 -0.50294 -0.49928 Alpha occ. eigenvalues -- -0.49385 -0.48621 -0.46379 -0.46173 -0.44394 Alpha occ. eigenvalues -- -0.42939 -0.42391 -0.38879 -0.30845 -0.29896 Alpha virt. eigenvalues -- 0.01633 0.01788 0.06114 0.08346 0.08934 Alpha virt. eigenvalues -- 0.11346 0.14396 0.14881 0.16243 0.16811 Alpha virt. eigenvalues -- 0.17374 0.18489 0.18558 0.18863 0.19229 Alpha virt. eigenvalues -- 0.19976 0.20750 0.20836 0.21216 0.21798 Alpha virt. eigenvalues -- 0.21914 0.22708 0.23003 0.23603 0.23953 Alpha virt. eigenvalues -- 0.24107 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16556 -1.08677 -1.05742 -0.96427 -0.95368 1 1 C 1S 0.29770 0.08238 0.15948 -0.34033 -0.26031 2 1PX -0.13704 0.09792 -0.12183 -0.00287 0.00095 3 1PY -0.07183 -0.01735 0.11258 0.07169 0.05831 4 1PZ 0.09566 -0.00353 0.07642 0.05888 0.00780 5 2 C 1S 0.07850 0.34281 0.04732 0.07146 -0.02367 6 1PX -0.01942 0.03430 -0.01572 -0.03907 0.12763 7 1PY -0.02806 -0.10653 0.00223 -0.03788 0.01327 8 1PZ -0.00059 0.01491 -0.00398 0.14881 -0.11345 9 3 C 1S 0.07843 0.34274 -0.04747 0.07242 -0.02250 10 1PX -0.01941 0.03419 0.01564 -0.03915 0.12768 11 1PY 0.02804 0.10657 0.00216 0.03772 -0.01312 12 1PZ -0.00056 0.01499 0.00396 0.14886 -0.11351 13 4 C 1S 0.29777 0.08218 -0.15944 -0.34018 -0.26010 14 1PX -0.13712 0.09796 0.12173 -0.00281 0.00104 15 1PY 0.07167 0.01749 0.11276 -0.07186 -0.05846 16 1PZ 0.09581 -0.00360 -0.07634 0.05877 0.00774 17 5 H 1S 0.07465 0.05564 0.06660 -0.15776 -0.09793 18 6 H 1S 0.07466 0.05559 -0.06661 -0.15760 -0.09773 19 7 C 1S 0.07833 0.31890 0.02247 0.34692 -0.26143 20 1PX -0.00693 0.04182 -0.00279 -0.00623 0.03266 21 1PY -0.01516 -0.05621 0.01639 -0.08259 0.06019 22 1PZ -0.03271 -0.10654 -0.01274 0.00633 -0.00097 23 8 H 1S 0.02534 0.09111 0.01097 0.14462 -0.11133 24 9 C 1S 0.07830 0.31890 -0.02264 0.34740 -0.26092 25 1PX -0.00693 0.04179 0.00274 -0.00623 0.03279 26 1PY 0.01520 0.05633 0.01634 0.08224 -0.06054 27 1PZ -0.03267 -0.10648 0.01280 0.00619 -0.00127 28 10 H 1S 0.02533 0.09111 -0.01101 0.14483 -0.11111 29 11 H 1S 0.02762 0.10991 -0.02651 0.00922 -0.00904 30 12 H 1S 0.02765 0.10995 0.02648 0.00877 -0.00960 31 13 C 1S 0.05195 0.35852 -0.01649 -0.16185 0.36178 32 1PX -0.01962 -0.06177 0.00807 -0.01092 0.05255 33 1PY 0.00818 0.05598 0.01024 -0.02757 0.06872 34 1PZ 0.00953 0.05338 -0.00313 0.05530 -0.03073 35 14 H 1S 0.01688 0.13860 -0.00633 -0.06344 0.16953 36 15 H 1S 0.02105 0.13600 -0.00921 -0.09964 0.16278 37 16 C 1S 0.05197 0.35855 0.01624 -0.16229 0.36113 38 1PX -0.01963 -0.06176 -0.00806 -0.01080 0.05278 39 1PY -0.00819 -0.05605 0.01027 0.02725 -0.06904 40 1PZ 0.00952 0.05333 0.00311 0.05522 -0.03092 41 17 H 1S 0.01688 0.13862 0.00623 -0.06363 0.16922 42 18 H 1S 0.02106 0.13601 0.00912 -0.09985 0.16249 43 19 C 1S 0.32743 -0.12254 0.00019 0.32598 0.30478 44 1PX 0.15188 -0.02442 0.00000 -0.02604 -0.03259 45 1PY 0.00005 0.00005 0.24857 0.00002 0.00007 46 1PZ -0.11809 0.03798 0.00007 0.03215 0.00048 47 20 H 1S 0.10655 -0.03310 0.00006 0.16318 0.12528 48 21 H 1S 0.09841 -0.04772 0.00007 0.15059 0.14902 49 22 O 1S 0.46967 -0.14635 0.62353 0.04744 0.07260 50 1PX 0.06625 0.03280 0.06255 -0.16039 -0.15760 51 1PY -0.21018 0.05234 -0.08806 -0.04675 -0.05150 52 1PZ -0.02421 -0.00929 -0.02664 0.13815 0.10531 53 23 O 1S 0.46991 -0.14673 -0.62333 0.04736 0.07239 54 1PX 0.06622 0.03275 -0.06258 -0.16032 -0.15748 55 1PY 0.21026 -0.05237 -0.08794 0.04654 0.05129 56 1PZ -0.02408 -0.00931 0.02666 0.13817 0.10531 6 7 8 9 10 O O O O O Eigenvalues -- -0.94493 -0.86781 -0.80107 -0.78771 -0.76550 1 1 C 1S 0.08261 0.24793 -0.34469 -0.06157 -0.04237 2 1PX 0.05082 0.12912 0.02473 0.01349 0.06129 3 1PY 0.05969 -0.21356 -0.23468 -0.04145 0.08063 4 1PZ 0.00345 -0.09971 0.04227 -0.01757 0.03671 5 2 C 1S 0.45042 -0.01739 0.08650 -0.05595 0.36697 6 1PX 0.02358 -0.03112 0.02995 0.18350 -0.01677 7 1PY 0.01794 -0.00427 -0.00698 0.00349 0.13522 8 1PZ 0.01945 -0.02975 0.10398 -0.23221 -0.02717 9 3 C 1S -0.45036 -0.01724 -0.08704 0.05573 0.36691 10 1PX -0.02332 -0.03106 -0.02982 -0.18346 -0.01683 11 1PY 0.01793 0.00422 -0.00666 0.00324 -0.13521 12 1PZ -0.01943 -0.02968 -0.10386 0.23229 -0.02731 13 4 C 1S -0.08388 0.24789 0.34483 0.06163 -0.04190 14 1PX -0.05068 0.12911 -0.02462 -0.01350 0.06115 15 1PY 0.05939 0.21371 -0.23457 -0.04143 -0.08098 16 1PZ -0.00319 -0.09948 -0.04252 0.01740 0.03653 17 5 H 1S 0.07457 0.10069 -0.25988 -0.02596 0.01384 18 6 H 1S -0.07514 0.10065 0.25995 0.02602 0.01424 19 7 C 1S 0.22644 -0.04026 0.13065 -0.27366 -0.19910 20 1PX 0.03154 -0.01986 0.01657 0.02382 0.07288 21 1PY 0.16130 0.00335 0.08801 -0.18284 0.22235 22 1PZ -0.09479 -0.00557 -0.01014 0.01480 -0.21596 23 8 H 1S 0.10202 -0.01398 0.07703 -0.17634 -0.13886 24 9 C 1S -0.22650 -0.04016 -0.13031 0.27370 -0.19909 25 1PX -0.03165 -0.01983 -0.01672 -0.02364 0.07307 26 1PY 0.16120 -0.00345 0.08832 -0.18279 -0.22213 27 1PZ 0.09492 -0.00560 0.01046 -0.01484 -0.21613 28 10 H 1S -0.10204 -0.01393 -0.07684 0.17637 -0.13886 29 11 H 1S -0.21565 -0.00741 -0.02327 0.02645 0.25166 30 12 H 1S 0.21565 -0.00751 0.02287 -0.02661 0.25165 31 13 C 1S -0.24913 -0.05795 -0.00992 -0.35327 -0.14479 32 1PX 0.06395 -0.03202 -0.00610 -0.02916 -0.16658 33 1PY 0.14724 -0.00955 0.00666 0.19067 -0.15121 34 1PZ -0.05240 -0.01770 -0.03337 0.03603 0.11399 35 14 H 1S -0.11712 -0.04283 -0.01535 -0.19977 -0.09844 36 15 H 1S -0.11785 -0.01043 0.01815 -0.21516 -0.09228 37 16 C 1S 0.24964 -0.05807 0.01012 0.35339 -0.14463 38 1PX -0.06398 -0.03203 0.00628 0.02914 -0.16669 39 1PY 0.14705 0.00947 0.00643 0.19061 0.15107 40 1PZ 0.05253 -0.01772 0.03326 -0.03592 0.11411 41 17 H 1S 0.11738 -0.04290 0.01548 0.19983 -0.09832 42 18 H 1S 0.11803 -0.01050 -0.01804 0.21524 -0.09223 43 19 C 1S 0.00077 0.44579 0.00006 0.00002 0.03930 44 1PX -0.00008 -0.09704 -0.00008 -0.00004 -0.02292 45 1PY -0.06682 -0.00014 0.28200 0.06816 0.00023 46 1PZ 0.00004 0.08246 0.00014 -0.00001 0.01777 47 20 H 1S 0.00037 0.23521 0.00004 -0.00002 0.01924 48 21 H 1S 0.00037 0.23734 0.00004 0.00003 0.02862 49 22 O 1S -0.09223 -0.37013 0.11785 0.03475 0.03696 50 1PX 0.05334 -0.09851 -0.30256 -0.08121 -0.01462 51 1PY 0.02188 -0.16921 -0.06461 -0.01493 0.03682 52 1PZ -0.02359 0.07987 0.23231 0.04210 0.03698 53 23 O 1S 0.09234 -0.36996 -0.11806 -0.03474 0.03683 54 1PX -0.05408 -0.09861 0.30259 0.08114 -0.01411 55 1PY 0.02207 0.16915 -0.06425 -0.01484 -0.03697 56 1PZ 0.02423 0.08009 -0.23243 -0.04219 0.03651 11 12 13 14 15 O O O O O Eigenvalues -- -0.65827 -0.63424 -0.62155 -0.60249 -0.58367 1 1 C 1S -0.06104 -0.01203 0.03062 0.04208 0.04330 2 1PX -0.09785 0.01029 0.16210 0.12392 -0.17884 3 1PY -0.25574 0.00589 0.10665 0.03077 0.14734 4 1PZ 0.21769 0.18950 0.04914 -0.05829 0.02764 5 2 C 1S 0.01956 0.00394 -0.05515 0.21929 -0.01723 6 1PX 0.04727 -0.08972 -0.03967 -0.04703 0.05508 7 1PY -0.14476 0.18800 -0.24644 0.16956 -0.00405 8 1PZ 0.05187 -0.04192 -0.07135 -0.13964 0.12705 9 3 C 1S 0.01967 0.00389 -0.05548 -0.21922 -0.01731 10 1PX 0.04715 -0.08953 -0.03975 0.04690 0.05526 11 1PY 0.14464 -0.18805 0.24671 0.16932 0.00435 12 1PZ 0.05189 -0.04195 -0.07085 0.13977 0.12715 13 4 C 1S -0.06103 -0.01202 0.03054 -0.04223 0.04328 14 1PX -0.09793 0.01026 0.16212 -0.12401 -0.17883 15 1PY 0.25552 -0.00608 -0.10669 0.03085 -0.14735 16 1PZ 0.21792 0.18945 0.04899 0.05851 0.02759 17 5 H 1S -0.25943 -0.07177 0.07369 0.09662 0.02692 18 6 H 1S -0.25943 -0.07168 0.07377 -0.09692 0.02677 19 7 C 1S -0.05635 -0.00357 -0.03837 -0.21856 -0.01559 20 1PX 0.08937 -0.15548 0.01932 0.04434 0.08013 21 1PY -0.03098 0.11664 -0.17275 -0.12268 0.05495 22 1PZ -0.16902 0.13714 -0.17120 -0.14085 -0.04035 23 8 H 1S -0.14203 0.14861 -0.16108 -0.23324 -0.03048 24 9 C 1S -0.05643 -0.00342 -0.03797 0.21859 -0.01540 25 1PX 0.08938 -0.15539 0.01915 -0.04430 0.08022 26 1PY 0.03123 -0.11698 0.17266 -0.12291 -0.05494 27 1PZ -0.16900 0.13711 -0.17089 0.14091 -0.04033 28 10 H 1S -0.14211 0.14875 -0.16071 0.23337 -0.03034 29 11 H 1S -0.09540 0.13325 -0.17559 -0.23887 -0.02366 30 12 H 1S -0.09554 0.13326 -0.17526 0.23898 -0.02331 31 13 C 1S 0.00583 0.01754 -0.00508 0.17285 0.00369 32 1PX -0.00584 0.06968 -0.17200 0.17834 0.25760 33 1PY 0.06724 -0.07294 0.13830 -0.06646 0.01834 34 1PZ 0.14646 -0.15193 -0.00246 -0.06955 0.26319 35 14 H 1S 0.01650 0.03094 -0.13457 0.18359 0.21555 36 15 H 1S -0.11129 0.11455 -0.02545 0.13296 -0.18414 37 16 C 1S 0.00596 0.01753 -0.00533 -0.17284 0.00355 38 1PX -0.00573 0.06961 -0.17213 -0.17831 0.25750 39 1PY -0.06733 0.07313 -0.13852 -0.06659 -0.01843 40 1PZ 0.14637 -0.15187 -0.00252 0.06924 0.26319 41 17 H 1S 0.01664 0.03088 -0.13480 -0.18359 0.21546 42 18 H 1S -0.11121 0.11457 -0.02568 -0.13285 -0.18414 43 19 C 1S -0.09630 0.00948 0.03684 -0.00005 0.12411 44 1PX 0.26678 0.28869 0.05812 -0.00008 -0.19093 45 1PY 0.00008 -0.00005 -0.00011 0.16704 -0.00013 46 1PZ -0.09167 0.34009 0.35274 -0.00039 0.27746 47 20 H 1S -0.09469 0.25504 0.25134 -0.00036 0.23567 48 21 H 1S -0.19930 -0.24038 -0.08240 0.00010 0.13925 49 22 O 1S -0.14879 -0.06998 0.10819 -0.02500 -0.07300 50 1PX 0.08785 0.24890 0.10144 -0.14162 0.24224 51 1PY -0.26455 -0.04495 0.20125 -0.04079 0.08592 52 1PZ 0.05521 0.19888 0.18928 0.12606 -0.14505 53 23 O 1S -0.14880 -0.06997 0.10821 0.02478 -0.07303 54 1PX 0.08779 0.24897 0.10156 0.14135 0.24229 55 1PY 0.26458 0.04485 -0.20147 -0.04016 -0.08569 56 1PZ 0.05545 0.19880 0.18910 -0.12636 -0.14525 16 17 18 19 20 O O O O O Eigenvalues -- -0.56780 -0.55264 -0.52880 -0.50294 -0.49928 1 1 C 1S 0.18090 0.06146 0.02400 -0.06269 -0.04881 2 1PX 0.19486 0.18873 0.07554 -0.00144 -0.04475 3 1PY 0.11165 -0.14488 -0.07098 -0.01286 0.28153 4 1PZ -0.22517 -0.20812 0.01168 0.01328 -0.16305 5 2 C 1S -0.12095 -0.01412 -0.01832 -0.07816 -0.01458 6 1PX -0.05738 0.08512 -0.27319 -0.11113 -0.04572 7 1PY -0.06467 0.03489 -0.03125 0.41151 0.01425 8 1PZ -0.00126 0.04449 0.29775 -0.09843 0.10370 9 3 C 1S 0.12095 -0.01415 -0.01828 0.07811 -0.01502 10 1PX 0.05746 0.08523 -0.27313 0.11065 -0.04645 11 1PY -0.06452 -0.03477 0.03066 0.41156 -0.01672 12 1PZ 0.00089 0.04453 0.29786 0.09945 0.10306 13 4 C 1S -0.18092 0.06139 0.02385 0.06229 -0.04925 14 1PX -0.19502 0.18865 0.07545 0.00112 -0.04461 15 1PY 0.11133 0.14515 0.07102 -0.01500 -0.28129 16 1PZ 0.22531 -0.20778 0.01173 -0.01456 -0.16320 17 5 H 1S 0.30388 0.09535 -0.01362 -0.03286 0.18987 18 6 H 1S -0.30393 0.09514 -0.01372 0.03428 0.18959 19 7 C 1S 0.09960 -0.00554 0.00219 -0.02635 0.04432 20 1PX -0.06434 0.04406 -0.01824 -0.14551 0.11431 21 1PY 0.05471 0.05101 0.29077 0.02147 -0.18224 22 1PZ 0.09888 0.07292 -0.24670 0.25045 -0.18498 23 8 H 1S 0.14110 0.04153 -0.02444 0.18013 -0.18540 24 9 C 1S -0.09958 -0.00550 0.00209 0.02658 0.04414 25 1PX 0.06425 0.04411 -0.01786 0.14629 0.11330 26 1PY 0.05513 -0.05104 -0.29056 0.02224 0.18237 27 1PZ -0.09874 0.07290 -0.24698 -0.25123 -0.18339 28 10 H 1S -0.14112 0.04155 -0.02460 -0.18089 -0.18437 29 11 H 1S 0.09695 0.00471 -0.02644 -0.28402 0.00643 30 12 H 1S -0.09702 0.00482 -0.02656 0.28396 0.00478 31 13 C 1S -0.03415 -0.01704 -0.01053 0.03479 -0.05860 32 1PX -0.03145 0.17952 0.21805 -0.07725 0.14410 33 1PY 0.00612 -0.04697 0.24562 0.01363 -0.19057 34 1PZ 0.10706 0.24146 -0.20734 0.22310 -0.14859 35 14 H 1S -0.01179 0.17573 0.02274 0.02202 0.06997 36 15 H 1S -0.09829 -0.15927 0.06637 -0.13801 0.12710 37 16 C 1S 0.03416 -0.01713 -0.01053 -0.03501 -0.05840 38 1PX 0.03118 0.17932 0.21822 0.07767 0.14357 39 1PY 0.00626 0.04683 -0.24528 0.01427 0.19073 40 1PZ -0.10708 0.24153 -0.20760 -0.22394 -0.14699 41 17 H 1S 0.01159 0.17564 0.02264 -0.02209 0.07010 42 18 H 1S 0.09833 -0.15927 0.06646 0.13866 0.12625 43 19 C 1S 0.00003 -0.09145 -0.02494 0.00019 0.05314 44 1PX -0.00015 0.28156 -0.06764 0.00123 0.29760 45 1PY 0.32442 0.00017 0.00015 -0.07701 0.00040 46 1PZ 0.00029 0.06251 -0.04605 -0.00031 -0.05257 47 20 H 1S 0.00010 0.02237 -0.05663 0.00002 0.01620 48 21 H 1S 0.00004 -0.25976 0.04673 -0.00075 -0.18398 49 22 O 1S -0.07570 0.13704 0.04701 0.04382 -0.09174 50 1PX -0.26892 -0.22118 -0.06214 0.01503 -0.01140 51 1PY -0.11731 0.07358 0.07407 0.12564 -0.22004 52 1PZ 0.16596 0.25081 0.05364 0.01565 -0.01373 53 23 O 1S 0.07565 0.13717 0.04716 -0.04456 -0.09132 54 1PX 0.26912 -0.22086 -0.06208 -0.01521 -0.01148 55 1PY -0.11723 -0.07405 -0.07441 0.12747 0.21889 56 1PZ -0.16616 0.25076 0.05341 -0.01561 -0.01352 21 22 23 24 25 O O O O O Eigenvalues -- -0.49385 -0.48621 -0.46379 -0.46173 -0.44394 1 1 C 1S 0.04709 -0.07296 -0.02455 -0.01952 0.03878 2 1PX 0.05787 0.09340 0.13208 -0.21941 0.11228 3 1PY -0.25284 0.03071 0.00956 -0.20290 0.05456 4 1PZ 0.13471 -0.18910 0.12956 -0.19451 0.02379 5 2 C 1S -0.00740 0.01259 0.01453 0.01425 -0.04038 6 1PX -0.03197 0.06079 -0.11759 0.18126 -0.03856 7 1PY 0.05269 -0.05034 -0.18537 -0.04320 0.08185 8 1PZ -0.02000 0.02912 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0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.264511 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.857826 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.870739 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.264596 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.857816 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.870732 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 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 C 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 3.786555 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.873672 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.871903 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.425951 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.425810 Mulliken charges: 1 1 C 0.006174 2 C -0.096508 3 C -0.096828 4 C 0.006119 5 H 0.174656 6 H 0.174687 7 C -0.174616 8 H 0.143322 9 C -0.174316 10 H 0.143301 11 H 0.132067 12 H 0.132054 13 C -0.264511 14 H 0.142174 15 H 0.129261 16 C -0.264596 17 H 0.142184 18 H 0.129268 19 C 0.213445 20 H 0.126328 21 H 0.128097 22 O -0.425951 23 O -0.425810 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.180829 2 C 0.035546 3 C 0.035239 4 C 0.180805 7 C -0.031293 9 C -0.031015 13 C 0.006924 16 C 0.006856 19 C 0.467871 22 O -0.425951 23 O -0.425810 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1532 Y= 0.0002 Z= -0.8205 Tot= 1.4152 N-N= 3.821406052852D+02 E-N=-6.880737624425D+02 KE=-3.752890438730D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.165562 -1.023684 2 O -1.086774 -1.118413 3 O -1.057416 -0.868342 4 O -0.964273 -0.969557 5 O -0.953677 -0.967530 6 O -0.944927 -0.984038 7 O -0.867811 -0.803183 8 O -0.801068 -0.735989 9 O -0.787713 -0.817667 10 O -0.765502 -0.794922 11 O -0.658268 -0.633348 12 O -0.634237 -0.606767 13 O -0.621555 -0.602757 14 O -0.602486 -0.640954 15 O -0.583671 -0.555582 16 O -0.567803 -0.543471 17 O -0.552642 -0.507345 18 O -0.528803 -0.499504 19 O -0.502937 -0.527589 20 O -0.499281 -0.493958 21 O -0.493851 -0.487838 22 O -0.486208 -0.342739 23 O -0.463794 -0.415795 24 O -0.461727 -0.470806 25 O -0.443940 -0.403964 26 O -0.429388 -0.448085 27 O -0.423915 -0.445386 28 O -0.388790 -0.382052 29 O -0.308450 -0.370853 30 O -0.298958 -0.302335 31 V 0.016328 -0.300388 32 V 0.017880 -0.285215 33 V 0.061142 -0.190745 34 V 0.083463 -0.151130 35 V 0.089342 -0.257392 36 V 0.113456 -0.133735 37 V 0.143964 -0.214546 38 V 0.148814 -0.227469 39 V 0.162428 -0.159821 40 V 0.168107 -0.154135 41 V 0.173744 -0.219007 42 V 0.184887 -0.270748 43 V 0.185579 -0.196649 44 V 0.188630 -0.267240 45 V 0.192293 -0.245690 46 V 0.199764 -0.226003 47 V 0.207498 -0.259819 48 V 0.208363 -0.240234 49 V 0.212162 -0.257049 50 V 0.217985 -0.270275 51 V 0.219140 -0.261648 52 V 0.227082 -0.263245 53 V 0.230032 -0.261824 54 V 0.236028 -0.243490 55 V 0.239532 -0.246724 56 V 0.241072 -0.215543 Total kinetic energy from orbitals=-3.752890438730D+01 1|1| IMPERIAL COLLEGE-CHWS-281|FTS|RPM6|ZDO|C9H12O2|ALS15|06-Feb-2018| 0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid= ultrafine pop=full gfprint||Title Card Required||0,1|C,0.6193873262,-0 .6997866758,-0.9598142858|C,-0.9876228519,-1.3564611874,0.2937699101|C ,-0.9884111109,1.3568724746,0.2941879946|C,0.6197070556,0.699550713,-0 .9599778164|H,0.2890926059,-1.4143548124,-1.6893265506|H,0.2889771199, 1.4144155586,-1.6889168286|C,-0.5926292979,-0.7038144797,1.4537900963| H,-0.1272101522,-1.2492126077,2.2694700213|C,-0.5929159225,0.704153143 3,1.4538926963|H,-0.1275815934,1.2495725684,2.2696286106|H,-0.83443002 64,2.4302217301,0.191317476|H,-0.8336141547,-2.4298508984,0.1910236125 |C,-2.0824209467,0.771330084,-0.5663952825|H,-3.0543638507,1.136793466 4,-0.1704930794|H,-2.0243270244,1.1570850178,-1.6009808228|C,-2.082228 2695,-0.7712382222,-0.5663674921|H,-3.0538735795,-1.1369212403,-0.1699 483414|H,-2.0245373518,-1.1570100618,-1.6009606736|C,2.4067132267,-0.0 002953317,0.3161518732|H,2.2452019037,-0.0002473454,1.4020645601|H,3.4 507829456,-0.0003481007,-0.0209868122|O,1.7493422978,-1.1644698876,-0. 2529421121|O,1.7494686511,1.1640310949,-0.2529187536||Version=EM64W-G0 9RevD.01|State=1-A|HF=-0.0061538|RMSD=9.070e-009|RMSF=8.998e-006|Dipol e=-0.4551118,0.0001651,-0.3207824|PG=C01 [X(C9H12O2)]||@ I WISH TO HAVE NO CONNECTION WITH ANY SHIP THAT DOES NOT SAIL FAST, FOR I INTEND TO GO IN HARM'S WAY. -- JOHN PAUL JONES, USN 1747-1792 Job cpu time: 0 days 0 hours 0 minutes 12.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 19:05:54 2018. 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: "H:\Computational Labs\Transition States - 3rd Year\Exercise2\endo_guessts_tsberny_pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.6193873262,-0.6997866758,-0.9598142858 C,0,-0.9876228519,-1.3564611874,0.2937699101 C,0,-0.9884111109,1.3568724746,0.2941879946 C,0,0.6197070556,0.699550713,-0.9599778164 H,0,0.2890926059,-1.4143548124,-1.6893265506 H,0,0.2889771199,1.4144155586,-1.6889168286 C,0,-0.5926292979,-0.7038144797,1.4537900963 H,0,-0.1272101522,-1.2492126077,2.2694700213 C,0,-0.5929159225,0.7041531433,1.4538926963 H,0,-0.1275815934,1.2495725684,2.2696286106 H,0,-0.8344300264,2.4302217301,0.191317476 H,0,-0.8336141547,-2.4298508984,0.1910236125 C,0,-2.0824209467,0.771330084,-0.5663952825 H,0,-3.0543638507,1.1367934664,-0.1704930794 H,0,-2.0243270244,1.1570850178,-1.6009808228 C,0,-2.0822282695,-0.7712382222,-0.5663674921 H,0,-3.0538735795,-1.1369212403,-0.1699483414 H,0,-2.0245373518,-1.1570100618,-1.6009606736 C,0,2.4067132267,-0.0002953317,0.3161518732 H,0,2.2452019037,-0.0002473454,1.4020645601 H,0,3.4507829456,-0.0003481007,-0.0209868122 O,0,1.7493422978,-1.1644698876,-0.2529421121 O,0,1.7494686511,1.1640310949,-0.2529187536 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1413 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3993 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0733 calculate D2E/DX2 analytically ! ! R4 R(1,22) 1.4115 calculate D2E/DX2 analytically ! ! R5 R(2,5) 2.3592 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.3884 calculate D2E/DX2 analytically ! ! R7 R(2,12) 1.0892 calculate D2E/DX2 analytically ! ! R8 R(2,16) 1.5101 calculate D2E/DX2 analytically ! ! R9 R(3,4) 2.1427 calculate D2E/DX2 analytically ! ! R10 R(3,6) 2.3596 calculate D2E/DX2 analytically ! ! R11 R(3,9) 1.3883 calculate D2E/DX2 analytically ! ! R12 R(3,11) 1.0892 calculate D2E/DX2 analytically ! ! R13 R(3,13) 1.5101 calculate D2E/DX2 analytically ! ! R14 R(4,6) 1.0732 calculate D2E/DX2 analytically ! ! R15 R(4,23) 1.4114 calculate D2E/DX2 analytically ! ! R16 R(6,15) 2.3292 calculate D2E/DX2 analytically ! ! R17 R(7,8) 1.086 calculate D2E/DX2 analytically ! ! R18 R(7,9) 1.408 calculate D2E/DX2 analytically ! ! R19 R(9,10) 1.086 calculate D2E/DX2 analytically ! ! R20 R(13,14) 1.1113 calculate D2E/DX2 analytically ! ! R21 R(13,15) 1.1057 calculate D2E/DX2 analytically ! ! R22 R(13,16) 1.5426 calculate D2E/DX2 analytically ! ! R23 R(16,17) 1.1113 calculate D2E/DX2 analytically ! ! R24 R(16,18) 1.1057 calculate D2E/DX2 analytically ! ! R25 R(19,20) 1.0979 calculate D2E/DX2 analytically ! ! R26 R(19,21) 1.0972 calculate D2E/DX2 analytically ! ! R27 R(19,22) 1.453 calculate D2E/DX2 analytically ! ! R28 R(19,23) 1.4531 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 107.8731 calculate D2E/DX2 analytically ! ! A2 A(2,1,22) 101.9257 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 131.7424 calculate D2E/DX2 analytically ! ! A4 A(4,1,22) 109.2131 calculate D2E/DX2 analytically ! ! A5 A(5,1,22) 111.5658 calculate D2E/DX2 analytically ! ! A6 A(1,2,7) 97.5544 calculate D2E/DX2 analytically ! ! A7 A(1,2,12) 98.0984 calculate D2E/DX2 analytically ! ! A8 A(1,2,16) 95.2607 calculate D2E/DX2 analytically ! ! A9 A(5,2,7) 124.0478 calculate D2E/DX2 analytically ! ! A10 A(5,2,12) 79.6311 calculate D2E/DX2 analytically ! ! A11 A(5,2,16) 85.5835 calculate D2E/DX2 analytically ! ! A12 A(7,2,12) 120.1207 calculate D2E/DX2 analytically ! ! A13 A(7,2,16) 119.9961 calculate D2E/DX2 analytically ! ! A14 A(12,2,16) 115.509 calculate D2E/DX2 analytically ! ! A15 A(4,3,9) 97.5221 calculate D2E/DX2 analytically ! ! A16 A(4,3,11) 98.1015 calculate D2E/DX2 analytically ! ! A17 A(4,3,13) 95.2328 calculate D2E/DX2 analytically ! ! A18 A(6,3,9) 124.0074 calculate D2E/DX2 analytically ! ! A19 A(6,3,11) 79.6338 calculate D2E/DX2 analytically ! ! A20 A(6,3,13) 85.5662 calculate D2E/DX2 analytically ! ! A21 A(9,3,11) 120.128 calculate D2E/DX2 analytically ! ! A22 A(9,3,13) 120.0091 calculate D2E/DX2 analytically ! ! A23 A(11,3,13) 115.5125 calculate D2E/DX2 analytically ! ! A24 A(1,4,3) 107.8506 calculate D2E/DX2 analytically ! ! A25 A(1,4,6) 131.7677 calculate D2E/DX2 analytically ! ! A26 A(1,4,23) 109.2213 calculate D2E/DX2 analytically ! ! A27 A(3,4,23) 101.9216 calculate D2E/DX2 analytically ! ! A28 A(6,4,23) 111.5758 calculate D2E/DX2 analytically ! ! A29 A(3,6,15) 55.1047 calculate D2E/DX2 analytically ! ! A30 A(4,6,15) 101.9367 calculate D2E/DX2 analytically ! ! A31 A(2,7,8) 120.8901 calculate D2E/DX2 analytically ! ! A32 A(2,7,9) 118.0394 calculate D2E/DX2 analytically ! ! A33 A(8,7,9) 120.1482 calculate D2E/DX2 analytically ! ! A34 A(3,9,7) 118.0443 calculate D2E/DX2 analytically ! ! A35 A(3,9,10) 120.8897 calculate D2E/DX2 analytically ! ! A36 A(7,9,10) 120.1447 calculate D2E/DX2 analytically ! ! A37 A(3,13,14) 107.6429 calculate D2E/DX2 analytically ! ! A38 A(3,13,15) 111.0941 calculate D2E/DX2 analytically ! ! A39 A(3,13,16) 112.8088 calculate D2E/DX2 analytically ! ! A40 A(14,13,15) 105.3409 calculate D2E/DX2 analytically ! ! A41 A(14,13,16) 109.206 calculate D2E/DX2 analytically ! ! A42 A(15,13,16) 110.4196 calculate D2E/DX2 analytically ! ! A43 A(6,15,13) 97.2415 calculate D2E/DX2 analytically ! ! A44 A(2,16,13) 112.8073 calculate D2E/DX2 analytically ! ! A45 A(2,16,17) 107.6413 calculate D2E/DX2 analytically ! ! A46 A(2,16,18) 111.0959 calculate D2E/DX2 analytically ! ! A47 A(13,16,17) 109.2056 calculate D2E/DX2 analytically ! ! A48 A(13,16,18) 110.4194 calculate D2E/DX2 analytically ! ! A49 A(17,16,18) 105.3429 calculate D2E/DX2 analytically ! ! A50 A(20,19,21) 116.3555 calculate D2E/DX2 analytically ! ! A51 A(20,19,22) 108.7159 calculate D2E/DX2 analytically ! ! A52 A(20,19,23) 108.7107 calculate D2E/DX2 analytically ! ! A53 A(21,19,22) 108.0673 calculate D2E/DX2 analytically ! ! A54 A(21,19,23) 108.0666 calculate D2E/DX2 analytically ! ! A55 A(22,19,23) 106.4973 calculate D2E/DX2 analytically ! ! A56 A(1,22,19) 107.1301 calculate D2E/DX2 analytically ! ! A57 A(4,23,19) 107.1306 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -57.2504 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -179.2685 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 63.9922 calculate D2E/DX2 analytically ! ! D4 D(22,1,2,7) 57.6793 calculate D2E/DX2 analytically ! ! D5 D(22,1,2,12) -64.3389 calculate D2E/DX2 analytically ! ! D6 D(22,1,2,16) 178.9218 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) -0.008 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) -103.5401 calculate D2E/DX2 analytically ! ! D9 D(2,1,4,23) 109.9976 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,3) 103.6036 calculate D2E/DX2 analytically ! ! D11 D(5,1,4,6) 0.0715 calculate D2E/DX2 analytically ! ! D12 D(5,1,4,23) -146.3908 calculate D2E/DX2 analytically ! ! D13 D(22,1,4,3) -110.0257 calculate D2E/DX2 analytically ! ! D14 D(22,1,4,6) 146.4423 calculate D2E/DX2 analytically ! ! D15 D(22,1,4,23) -0.02 calculate D2E/DX2 analytically ! ! D16 D(2,1,22,19) -108.3963 calculate D2E/DX2 analytically ! ! D17 D(4,1,22,19) 5.5441 calculate D2E/DX2 analytically ! ! D18 D(5,1,22,19) 159.1634 calculate D2E/DX2 analytically ! ! D19 D(1,2,7,8) -103.9162 calculate D2E/DX2 analytically ! ! D20 D(1,2,7,9) 65.1083 calculate D2E/DX2 analytically ! ! D21 D(5,2,7,8) -98.0565 calculate D2E/DX2 analytically ! ! D22 D(5,2,7,9) 70.968 calculate D2E/DX2 analytically ! ! D23 D(12,2,7,8) 0.0431 calculate D2E/DX2 analytically ! ! D24 D(12,2,7,9) 169.0676 calculate D2E/DX2 analytically ! ! D25 D(16,2,7,8) 155.5188 calculate D2E/DX2 analytically ! ! D26 D(16,2,7,9) -35.4566 calculate D2E/DX2 analytically ! ! D27 D(1,2,16,13) -68.1167 calculate D2E/DX2 analytically ! ! D28 D(1,2,16,17) 171.3394 calculate D2E/DX2 analytically ! ! D29 D(1,2,16,18) 56.487 calculate D2E/DX2 analytically ! ! D30 D(5,2,16,13) -93.3959 calculate D2E/DX2 analytically ! ! D31 D(5,2,16,17) 146.0602 calculate D2E/DX2 analytically ! ! D32 D(5,2,16,18) 31.2077 calculate D2E/DX2 analytically ! ! D33 D(7,2,16,13) 33.7476 calculate D2E/DX2 analytically ! ! D34 D(7,2,16,17) -86.7963 calculate D2E/DX2 analytically ! ! D35 D(7,2,16,18) 158.3512 calculate D2E/DX2 analytically ! ! D36 D(12,2,16,13) -169.6938 calculate D2E/DX2 analytically ! ! D37 D(12,2,16,17) 69.7623 calculate D2E/DX2 analytically ! ! D38 D(12,2,16,18) -45.0901 calculate D2E/DX2 analytically ! ! D39 D(9,3,4,1) 57.2631 calculate D2E/DX2 analytically ! ! D40 D(9,3,4,23) -57.6652 calculate D2E/DX2 analytically ! ! D41 D(11,3,4,1) 179.2815 calculate D2E/DX2 analytically ! ! D42 D(11,3,4,23) 64.3532 calculate D2E/DX2 analytically ! ! D43 D(13,3,4,1) -63.9808 calculate D2E/DX2 analytically ! ! D44 D(13,3,4,23) -178.9091 calculate D2E/DX2 analytically ! ! D45 D(9,3,6,15) 139.8124 calculate D2E/DX2 analytically ! ! D46 D(11,3,6,15) -100.7074 calculate D2E/DX2 analytically ! ! D47 D(13,3,6,15) 16.2516 calculate D2E/DX2 analytically ! ! D48 D(4,3,9,7) -65.0915 calculate D2E/DX2 analytically ! ! D49 D(4,3,9,10) 103.9385 calculate D2E/DX2 analytically ! ! D50 D(6,3,9,7) -70.9548 calculate D2E/DX2 analytically ! ! D51 D(6,3,9,10) 98.0753 calculate D2E/DX2 analytically ! ! D52 D(11,3,9,7) -169.0362 calculate D2E/DX2 analytically ! ! D53 D(11,3,9,10) -0.0061 calculate D2E/DX2 analytically ! ! D54 D(13,3,9,7) 35.4239 calculate D2E/DX2 analytically ! ! D55 D(13,3,9,10) -155.5461 calculate D2E/DX2 analytically ! ! D56 D(4,3,13,14) -171.3419 calculate D2E/DX2 analytically ! ! D57 D(4,3,13,15) -56.4919 calculate D2E/DX2 analytically ! ! D58 D(4,3,13,16) 68.1117 calculate D2E/DX2 analytically ! ! D59 D(6,3,13,14) -146.0663 calculate D2E/DX2 analytically ! ! D60 D(6,3,13,15) -31.2163 calculate D2E/DX2 analytically ! ! D61 D(6,3,13,16) 93.3874 calculate D2E/DX2 analytically ! ! D62 D(9,3,13,14) 86.846 calculate D2E/DX2 analytically ! ! D63 D(9,3,13,15) -158.3041 calculate D2E/DX2 analytically ! ! D64 D(9,3,13,16) -33.7004 calculate D2E/DX2 analytically ! ! D65 D(11,3,13,14) -69.7748 calculate D2E/DX2 analytically ! ! D66 D(11,3,13,15) 45.0752 calculate D2E/DX2 analytically ! ! D67 D(11,3,13,16) 169.6788 calculate D2E/DX2 analytically ! ! D68 D(1,4,6,15) 70.0917 calculate D2E/DX2 analytically ! ! D69 D(23,4,6,15) -144.0329 calculate D2E/DX2 analytically ! ! D70 D(1,4,23,19) -5.5121 calculate D2E/DX2 analytically ! ! D71 D(3,4,23,19) 108.4041 calculate D2E/DX2 analytically ! ! D72 D(6,4,23,19) -159.209 calculate D2E/DX2 analytically ! ! D73 D(3,6,15,13) -22.5896 calculate D2E/DX2 analytically ! ! D74 D(4,6,15,13) 25.2541 calculate D2E/DX2 analytically ! ! D75 D(2,7,9,3) 0.0138 calculate D2E/DX2 analytically ! ! D76 D(2,7,9,10) -169.101 calculate D2E/DX2 analytically ! ! D77 D(8,7,9,3) 169.1228 calculate D2E/DX2 analytically ! ! D78 D(8,7,9,10) 0.008 calculate D2E/DX2 analytically ! ! D79 D(3,13,15,6) 31.8479 calculate D2E/DX2 analytically ! ! D80 D(14,13,15,6) 148.1228 calculate D2E/DX2 analytically ! ! D81 D(16,13,15,6) -94.0942 calculate D2E/DX2 analytically ! ! D82 D(3,13,16,2) -0.0265 calculate D2E/DX2 analytically ! ! D83 D(3,13,16,17) 119.6182 calculate D2E/DX2 analytically ! ! D84 D(3,13,16,18) -124.9993 calculate D2E/DX2 analytically ! ! D85 D(14,13,16,2) -119.6745 calculate D2E/DX2 analytically ! ! D86 D(14,13,16,17) -0.0297 calculate D2E/DX2 analytically ! ! D87 D(14,13,16,18) 115.3528 calculate D2E/DX2 analytically ! ! D88 D(15,13,16,2) 124.9451 calculate D2E/DX2 analytically ! ! D89 D(15,13,16,17) -115.4101 calculate D2E/DX2 analytically ! ! D90 D(15,13,16,18) -0.0276 calculate D2E/DX2 analytically ! ! D91 D(20,19,22,1) 108.2231 calculate D2E/DX2 analytically ! ! D92 D(21,19,22,1) -124.6519 calculate D2E/DX2 analytically ! ! D93 D(23,19,22,1) -8.7504 calculate D2E/DX2 analytically ! ! D94 D(20,19,23,4) -108.2384 calculate D2E/DX2 analytically ! ! D95 D(21,19,23,4) 124.6407 calculate D2E/DX2 analytically ! ! D96 D(22,19,23,4) 8.7386 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.619387 -0.699787 -0.959814 2 6 0 -0.987623 -1.356461 0.293770 3 6 0 -0.988411 1.356872 0.294188 4 6 0 0.619707 0.699551 -0.959978 5 1 0 0.289093 -1.414355 -1.689327 6 1 0 0.288977 1.414416 -1.688917 7 6 0 -0.592629 -0.703814 1.453790 8 1 0 -0.127210 -1.249213 2.269470 9 6 0 -0.592916 0.704153 1.453893 10 1 0 -0.127582 1.249573 2.269629 11 1 0 -0.834430 2.430222 0.191317 12 1 0 -0.833614 -2.429851 0.191024 13 6 0 -2.082421 0.771330 -0.566395 14 1 0 -3.054364 1.136793 -0.170493 15 1 0 -2.024327 1.157085 -1.600981 16 6 0 -2.082228 -0.771238 -0.566367 17 1 0 -3.053874 -1.136921 -0.169948 18 1 0 -2.024537 -1.157010 -1.600961 19 6 0 2.406713 -0.000295 0.316152 20 1 0 2.245202 -0.000247 1.402065 21 1 0 3.450783 -0.000348 -0.020987 22 8 0 1.749342 -1.164470 -0.252942 23 8 0 1.749469 1.164031 -0.252919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.141303 0.000000 3 C 2.896098 2.713334 0.000000 4 C 1.399337 2.895268 2.142673 0.000000 5 H 1.073262 2.359243 3.639512 2.260498 0.000000 6 H 2.260666 3.638477 2.359605 1.073204 2.828770 7 C 2.700831 1.388386 2.397447 3.043923 3.340881 8 H 3.359695 2.157592 3.381580 3.845113 3.984049 9 C 3.044127 2.397459 1.388299 2.701342 3.891766 10 H 3.845421 3.381583 2.157523 3.360256 4.789932 11 H 3.638082 3.791165 1.089207 2.536773 4.424917 12 H 2.535501 1.089239 3.791290 3.637321 2.414005 13 C 3.101408 2.542826 1.510073 2.731585 3.415007 14 H 4.182404 3.271586 2.128973 3.783288 4.471455 15 H 3.293675 3.314023 2.169032 2.758829 3.460060 16 C 2.731050 1.510127 2.542803 3.101387 2.701444 17 H 3.782568 2.128996 3.271172 4.182340 3.682513 18 H 2.758706 2.169096 3.314325 3.293889 2.329575 19 C 2.304758 3.655298 3.656399 2.304709 3.241269 20 H 2.951457 3.676791 3.677692 2.951473 3.922086 21 H 3.063888 4.651619 4.652723 3.063748 3.844354 22 O 1.411523 2.797630 3.761889 2.291407 2.063485 23 O 2.291419 3.760774 2.798660 1.411395 3.293029 6 7 8 9 10 6 H 0.000000 7 C 3.891110 0.000000 8 H 4.789254 1.086005 0.000000 9 C 3.340578 1.407968 2.167415 0.000000 10 H 3.983814 2.167391 2.498785 1.086022 0.000000 11 H 2.414371 3.387401 4.284520 2.152147 2.492578 12 H 4.424113 2.152174 2.492560 3.387441 4.284535 13 C 2.701322 2.911474 3.993441 2.510916 3.477520 14 H 3.682474 3.476531 4.496073 2.980693 3.812213 15 H 2.329233 3.852834 4.936569 3.403871 4.311359 16 C 3.414647 2.510874 3.477431 2.911406 3.993394 17 H 4.471156 2.980240 3.811657 3.476022 4.495561 18 H 3.460103 3.404005 4.311448 3.852999 4.936754 19 C 3.241375 3.284085 3.434533 3.284582 3.435243 20 H 3.922021 2.924204 2.817915 2.924684 2.818655 21 H 3.844550 4.361080 4.428080 4.361547 4.428760 22 O 3.293226 2.934275 3.145027 3.448363 3.964064 23 O 2.063448 3.447771 3.963346 2.934529 3.145454 11 12 13 14 15 11 H 0.000000 12 H 4.860073 0.000000 13 C 2.209871 3.518631 0.000000 14 H 2.594604 4.217034 1.111294 0.000000 15 H 2.499813 4.182725 1.105689 1.762862 0.000000 16 C 3.518584 2.209904 1.542568 2.177694 2.189111 17 H 4.216747 2.594517 2.177685 2.273715 2.893144 18 H 4.182923 2.499926 2.189103 2.892804 2.314095 19 C 4.053148 4.051928 4.639679 5.599389 4.964780 20 H 4.105755 4.104717 4.816481 5.643686 5.346642 21 H 4.931105 4.929857 5.613315 6.605481 5.814883 22 O 4.449163 2.910319 4.304414 5.327120 4.631134 23 O 2.911549 4.448077 3.864694 4.804617 4.007350 16 17 18 19 20 16 C 0.000000 17 H 1.111291 0.000000 18 H 1.105681 1.762876 0.000000 19 C 4.639374 5.598770 4.964805 0.000000 20 H 4.816202 5.643000 5.346675 1.097858 0.000000 21 H 5.613014 6.604888 5.814922 1.097153 1.865074 22 O 3.864427 4.804012 4.007415 1.453034 2.083348 23 O 4.304116 5.326665 4.631152 1.453089 2.083330 21 22 23 21 H 0.000000 22 O 2.074580 0.000000 23 O 2.074618 2.328501 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.622552 0.700053 -0.955411 2 6 0 0.989849 1.356544 0.291329 3 6 0 0.991275 -1.356790 0.290519 4 6 0 -0.622545 -0.699284 -0.956204 5 1 0 -0.295664 1.415028 -1.686059 6 1 0 -0.294884 -1.413742 -1.686925 7 6 0 0.600158 0.703282 1.452795 8 1 0 0.138234 1.248203 2.270777 9 6 0 0.600775 -0.704686 1.452261 10 1 0 0.139192 -1.250582 2.269807 11 1 0 0.837091 -2.430129 0.187849 12 1 0 0.835135 2.429943 0.189751 13 6 0 2.081319 -0.770602 -0.574644 14 1 0 3.055095 -1.136013 -0.183222 15 1 0 2.018727 -1.155905 -1.609136 16 6 0 2.080765 0.771966 -0.573920 17 1 0 3.054074 1.137701 -0.181650 18 1 0 2.018395 1.158190 -1.608073 19 6 0 -2.404036 -0.000434 0.328155 20 1 0 -2.237709 -0.000933 1.413341 21 1 0 -3.449591 -0.000477 -0.004349 22 8 0 -1.749469 1.164151 -0.243324 23 8 0 -1.749050 -1.164349 -0.244350 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533721 1.0814050 0.9942660 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.176453049177 1.322909331574 -1.805464958900 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 1.870543856196 2.563495869245 0.550531100500 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 1.873238552584 -2.563961000235 0.549001820245 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 -1.176438911902 -1.321454762971 -1.806964039339 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 H5 Shell 5 S 6 bf 17 - 17 -0.558724451142 2.674015124471 -3.186189308712 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 H6 Shell 6 S 6 bf 18 - 18 -0.557250047411 -2.671585775789 -3.187827145337 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 C7 Shell 7 SP 6 bf 19 - 22 1.134134828619 1.329009609745 2.745384556707 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 H8 Shell 8 S 6 bf 23 - 23 0.261224936540 2.358761059590 4.291147203049 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 C9 Shell 9 SP 6 bf 24 - 27 1.135300850500 -1.331663217185 2.744375946490 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 H10 Shell 10 S 6 bf 28 - 28 0.263034780095 -2.363257947114 4.289313918989 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 H11 Shell 11 S 6 bf 29 - 29 1.581872338525 -4.592278169249 0.354982530571 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 H12 Shell 12 S 6 bf 30 - 30 1.578175810155 4.591926783576 0.358576572202 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 31 - 34 3.933123720124 -1.456225939851 -1.085920281434 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 35 - 35 5.773292121215 -2.146754123904 -0.346239896189 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 36 - 36 3.814841306150 -2.184343176084 -3.040826002430 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 C16 Shell 16 SP 6 bf 37 - 40 3.932076715831 1.458805213880 -1.084551331220 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 H17 Shell 17 S 6 bf 41 - 41 5.771363293182 2.149942738916 -0.343268373583 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 3.814214124347 2.188662281749 -3.038817253378 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 -4.542970239892 -0.000820908021 0.620123895380 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 H20 Shell 20 S 6 bf 47 - 47 -4.228658069314 -0.001762896310 2.670827153373 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 H21 Shell 21 S 6 bf 48 - 48 -6.518782796288 -0.000900805961 -0.008217488540 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 O22 Shell 22 SP 6 bf 49 - 52 -3.306017636598 2.199927440524 -0.459815377590 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 O23 Shell 23 SP 6 bf 53 - 56 -3.305225023821 -2.200301224396 -0.461754892484 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 There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.1406052852 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: "H:\Computational Labs\Transition States - 3rd Year\Exercise2\endo_guessts_tsberny_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=911009. 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) = -0.615375850919E-02 A.U. after 2 cycles NFock= 1 Conv=0.10D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.48D-01 Max=4.08D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.13D-02 Max=2.30D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=5.18D-03 Max=5.54D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=8.35D-04 Max=9.97D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=1.75D-04 Max=3.01D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=3.09D-05 Max=4.60D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=6.25D-06 Max=5.95D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 71 RMS=8.89D-07 Max=6.57D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 48 RMS=1.33D-07 Max=1.83D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 11 RMS=2.52D-08 Max=3.39D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 1 RMS=6.55D-09 Max=1.35D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=2.07D-09 Max=3.21D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 82.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16556 -1.08677 -1.05742 -0.96427 -0.95368 Alpha occ. eigenvalues -- -0.94493 -0.86781 -0.80107 -0.78771 -0.76550 Alpha occ. eigenvalues -- -0.65827 -0.63424 -0.62155 -0.60249 -0.58367 Alpha occ. eigenvalues -- -0.56780 -0.55264 -0.52880 -0.50294 -0.49928 Alpha occ. eigenvalues -- -0.49385 -0.48621 -0.46379 -0.46173 -0.44394 Alpha occ. eigenvalues -- -0.42939 -0.42391 -0.38879 -0.30845 -0.29896 Alpha virt. eigenvalues -- 0.01633 0.01788 0.06114 0.08346 0.08934 Alpha virt. eigenvalues -- 0.11346 0.14396 0.14881 0.16243 0.16811 Alpha virt. eigenvalues -- 0.17374 0.18489 0.18558 0.18863 0.19229 Alpha virt. eigenvalues -- 0.19976 0.20750 0.20836 0.21216 0.21798 Alpha virt. eigenvalues -- 0.21914 0.22708 0.23003 0.23603 0.23953 Alpha virt. eigenvalues -- 0.24107 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16556 -1.08677 -1.05742 -0.96427 -0.95368 1 1 C 1S 0.29770 0.08238 0.15948 -0.34033 -0.26031 2 1PX -0.13704 0.09792 -0.12183 -0.00287 0.00095 3 1PY -0.07183 -0.01735 0.11258 0.07169 0.05831 4 1PZ 0.09566 -0.00353 0.07642 0.05888 0.00780 5 2 C 1S 0.07850 0.34281 0.04732 0.07146 -0.02367 6 1PX -0.01942 0.03430 -0.01572 -0.03907 0.12763 7 1PY -0.02806 -0.10653 0.00223 -0.03788 0.01327 8 1PZ -0.00059 0.01491 -0.00398 0.14881 -0.11345 9 3 C 1S 0.07843 0.34274 -0.04747 0.07242 -0.02250 10 1PX -0.01941 0.03419 0.01564 -0.03915 0.12768 11 1PY 0.02804 0.10657 0.00216 0.03772 -0.01312 12 1PZ -0.00056 0.01499 0.00396 0.14886 -0.11351 13 4 C 1S 0.29777 0.08218 -0.15944 -0.34018 -0.26010 14 1PX -0.13712 0.09796 0.12173 -0.00281 0.00104 15 1PY 0.07167 0.01749 0.11276 -0.07186 -0.05846 16 1PZ 0.09581 -0.00360 -0.07634 0.05877 0.00774 17 5 H 1S 0.07465 0.05564 0.06660 -0.15776 -0.09793 18 6 H 1S 0.07466 0.05559 -0.06661 -0.15760 -0.09773 19 7 C 1S 0.07833 0.31890 0.02247 0.34692 -0.26143 20 1PX -0.00693 0.04182 -0.00279 -0.00623 0.03266 21 1PY -0.01516 -0.05621 0.01639 -0.08259 0.06019 22 1PZ -0.03271 -0.10654 -0.01274 0.00633 -0.00097 23 8 H 1S 0.02534 0.09111 0.01097 0.14462 -0.11133 24 9 C 1S 0.07830 0.31890 -0.02264 0.34740 -0.26092 25 1PX -0.00693 0.04179 0.00274 -0.00623 0.03279 26 1PY 0.01520 0.05633 0.01634 0.08224 -0.06054 27 1PZ -0.03267 -0.10648 0.01280 0.00619 -0.00127 28 10 H 1S 0.02533 0.09111 -0.01101 0.14483 -0.11111 29 11 H 1S 0.02762 0.10991 -0.02651 0.00922 -0.00904 30 12 H 1S 0.02765 0.10995 0.02648 0.00877 -0.00960 31 13 C 1S 0.05195 0.35852 -0.01649 -0.16185 0.36178 32 1PX -0.01962 -0.06177 0.00807 -0.01092 0.05255 33 1PY 0.00818 0.05598 0.01024 -0.02757 0.06872 34 1PZ 0.00953 0.05338 -0.00313 0.05530 -0.03073 35 14 H 1S 0.01688 0.13860 -0.00633 -0.06344 0.16953 36 15 H 1S 0.02105 0.13600 -0.00921 -0.09964 0.16278 37 16 C 1S 0.05197 0.35855 0.01624 -0.16229 0.36113 38 1PX -0.01963 -0.06176 -0.00806 -0.01080 0.05278 39 1PY -0.00819 -0.05605 0.01027 0.02725 -0.06904 40 1PZ 0.00952 0.05333 0.00311 0.05522 -0.03092 41 17 H 1S 0.01688 0.13862 0.00623 -0.06363 0.16922 42 18 H 1S 0.02106 0.13601 0.00912 -0.09985 0.16249 43 19 C 1S 0.32743 -0.12254 0.00019 0.32598 0.30478 44 1PX 0.15188 -0.02442 0.00000 -0.02604 -0.03259 45 1PY 0.00005 0.00005 0.24857 0.00002 0.00007 46 1PZ -0.11809 0.03798 0.00007 0.03215 0.00048 47 20 H 1S 0.10655 -0.03310 0.00006 0.16318 0.12528 48 21 H 1S 0.09841 -0.04772 0.00007 0.15059 0.14902 49 22 O 1S 0.46967 -0.14635 0.62353 0.04744 0.07260 50 1PX 0.06625 0.03280 0.06255 -0.16039 -0.15760 51 1PY -0.21018 0.05234 -0.08806 -0.04675 -0.05150 52 1PZ -0.02421 -0.00929 -0.02664 0.13815 0.10531 53 23 O 1S 0.46991 -0.14673 -0.62333 0.04736 0.07239 54 1PX 0.06622 0.03275 -0.06258 -0.16032 -0.15748 55 1PY 0.21026 -0.05237 -0.08794 0.04654 0.05129 56 1PZ -0.02408 -0.00931 0.02666 0.13817 0.10531 6 7 8 9 10 O O O O O Eigenvalues -- -0.94493 -0.86781 -0.80107 -0.78771 -0.76550 1 1 C 1S 0.08261 0.24793 -0.34469 -0.06157 -0.04237 2 1PX 0.05082 0.12912 0.02473 0.01349 0.06129 3 1PY 0.05969 -0.21356 -0.23468 -0.04145 0.08063 4 1PZ 0.00345 -0.09971 0.04227 -0.01757 0.03671 5 2 C 1S 0.45042 -0.01739 0.08650 -0.05595 0.36697 6 1PX 0.02358 -0.03112 0.02995 0.18350 -0.01677 7 1PY 0.01794 -0.00427 -0.00698 0.00349 0.13522 8 1PZ 0.01945 -0.02975 0.10398 -0.23221 -0.02717 9 3 C 1S -0.45036 -0.01724 -0.08704 0.05573 0.36691 10 1PX -0.02332 -0.03106 -0.02982 -0.18346 -0.01683 11 1PY 0.01793 0.00422 -0.00666 0.00324 -0.13521 12 1PZ -0.01943 -0.02968 -0.10386 0.23229 -0.02731 13 4 C 1S -0.08388 0.24789 0.34483 0.06163 -0.04190 14 1PX -0.05068 0.12911 -0.02462 -0.01350 0.06115 15 1PY 0.05939 0.21371 -0.23457 -0.04143 -0.08098 16 1PZ -0.00319 -0.09948 -0.04252 0.01740 0.03653 17 5 H 1S 0.07457 0.10069 -0.25988 -0.02596 0.01384 18 6 H 1S -0.07514 0.10065 0.25995 0.02602 0.01424 19 7 C 1S 0.22644 -0.04026 0.13065 -0.27366 -0.19910 20 1PX 0.03154 -0.01986 0.01657 0.02382 0.07288 21 1PY 0.16130 0.00335 0.08801 -0.18284 0.22235 22 1PZ -0.09479 -0.00557 -0.01014 0.01480 -0.21596 23 8 H 1S 0.10202 -0.01398 0.07703 -0.17634 -0.13886 24 9 C 1S -0.22650 -0.04016 -0.13031 0.27370 -0.19909 25 1PX -0.03165 -0.01983 -0.01672 -0.02364 0.07307 26 1PY 0.16120 -0.00345 0.08832 -0.18279 -0.22213 27 1PZ 0.09492 -0.00560 0.01046 -0.01484 -0.21613 28 10 H 1S -0.10204 -0.01393 -0.07684 0.17637 -0.13886 29 11 H 1S -0.21565 -0.00741 -0.02327 0.02645 0.25166 30 12 H 1S 0.21565 -0.00751 0.02287 -0.02661 0.25165 31 13 C 1S -0.24913 -0.05795 -0.00992 -0.35327 -0.14479 32 1PX 0.06395 -0.03202 -0.00610 -0.02916 -0.16658 33 1PY 0.14724 -0.00955 0.00666 0.19067 -0.15121 34 1PZ -0.05240 -0.01770 -0.03337 0.03603 0.11399 35 14 H 1S -0.11712 -0.04283 -0.01535 -0.19977 -0.09844 36 15 H 1S -0.11785 -0.01043 0.01815 -0.21516 -0.09228 37 16 C 1S 0.24964 -0.05807 0.01012 0.35339 -0.14463 38 1PX -0.06398 -0.03203 0.00628 0.02914 -0.16669 39 1PY 0.14705 0.00947 0.00643 0.19061 0.15107 40 1PZ 0.05253 -0.01772 0.03326 -0.03592 0.11411 41 17 H 1S 0.11738 -0.04290 0.01548 0.19983 -0.09832 42 18 H 1S 0.11803 -0.01050 -0.01804 0.21524 -0.09223 43 19 C 1S 0.00077 0.44579 0.00006 0.00002 0.03930 44 1PX -0.00008 -0.09704 -0.00008 -0.00004 -0.02292 45 1PY -0.06682 -0.00014 0.28200 0.06816 0.00023 46 1PZ 0.00004 0.08246 0.00014 -0.00001 0.01777 47 20 H 1S 0.00037 0.23521 0.00004 -0.00002 0.01924 48 21 H 1S 0.00037 0.23734 0.00004 0.00003 0.02862 49 22 O 1S -0.09223 -0.37013 0.11785 0.03475 0.03696 50 1PX 0.05334 -0.09851 -0.30256 -0.08121 -0.01462 51 1PY 0.02188 -0.16921 -0.06461 -0.01493 0.03682 52 1PZ -0.02359 0.07987 0.23231 0.04210 0.03698 53 23 O 1S 0.09234 -0.36996 -0.11806 -0.03474 0.03683 54 1PX -0.05408 -0.09861 0.30259 0.08114 -0.01411 55 1PY 0.02207 0.16915 -0.06425 -0.01484 -0.03697 56 1PZ 0.02423 0.08009 -0.23243 -0.04219 0.03651 11 12 13 14 15 O O O O O Eigenvalues -- -0.65827 -0.63424 -0.62155 -0.60249 -0.58367 1 1 C 1S -0.06104 -0.01203 0.03062 0.04208 0.04330 2 1PX -0.09785 0.01029 0.16210 0.12392 -0.17884 3 1PY -0.25574 0.00589 0.10665 0.03077 0.14734 4 1PZ 0.21769 0.18950 0.04914 -0.05829 0.02764 5 2 C 1S 0.01956 0.00394 -0.05515 0.21929 -0.01723 6 1PX 0.04727 -0.08972 -0.03967 -0.04703 0.05508 7 1PY -0.14476 0.18800 -0.24644 0.16956 -0.00405 8 1PZ 0.05187 -0.04192 -0.07135 -0.13964 0.12705 9 3 C 1S 0.01967 0.00389 -0.05548 -0.21922 -0.01731 10 1PX 0.04715 -0.08953 -0.03975 0.04690 0.05526 11 1PY 0.14464 -0.18805 0.24671 0.16932 0.00435 12 1PZ 0.05189 -0.04195 -0.07085 0.13977 0.12715 13 4 C 1S -0.06103 -0.01202 0.03054 -0.04223 0.04328 14 1PX -0.09793 0.01026 0.16212 -0.12401 -0.17883 15 1PY 0.25552 -0.00608 -0.10669 0.03085 -0.14735 16 1PZ 0.21792 0.18945 0.04899 0.05851 0.02759 17 5 H 1S -0.25943 -0.07177 0.07369 0.09662 0.02692 18 6 H 1S -0.25943 -0.07168 0.07377 -0.09692 0.02677 19 7 C 1S -0.05635 -0.00357 -0.03837 -0.21856 -0.01559 20 1PX 0.08937 -0.15548 0.01932 0.04434 0.08013 21 1PY -0.03098 0.11664 -0.17275 -0.12268 0.05495 22 1PZ -0.16902 0.13714 -0.17120 -0.14085 -0.04035 23 8 H 1S -0.14203 0.14861 -0.16108 -0.23324 -0.03048 24 9 C 1S -0.05643 -0.00342 -0.03797 0.21859 -0.01540 25 1PX 0.08938 -0.15539 0.01915 -0.04430 0.08022 26 1PY 0.03123 -0.11698 0.17266 -0.12291 -0.05494 27 1PZ -0.16900 0.13711 -0.17089 0.14091 -0.04033 28 10 H 1S -0.14211 0.14875 -0.16071 0.23337 -0.03034 29 11 H 1S -0.09540 0.13325 -0.17559 -0.23887 -0.02366 30 12 H 1S -0.09554 0.13326 -0.17526 0.23898 -0.02331 31 13 C 1S 0.00583 0.01754 -0.00508 0.17285 0.00369 32 1PX -0.00584 0.06968 -0.17200 0.17834 0.25760 33 1PY 0.06724 -0.07294 0.13830 -0.06646 0.01834 34 1PZ 0.14646 -0.15193 -0.00246 -0.06955 0.26319 35 14 H 1S 0.01650 0.03094 -0.13457 0.18359 0.21555 36 15 H 1S -0.11129 0.11455 -0.02545 0.13296 -0.18414 37 16 C 1S 0.00596 0.01753 -0.00533 -0.17284 0.00355 38 1PX -0.00573 0.06961 -0.17213 -0.17831 0.25750 39 1PY -0.06733 0.07313 -0.13852 -0.06659 -0.01843 40 1PZ 0.14637 -0.15187 -0.00252 0.06924 0.26319 41 17 H 1S 0.01664 0.03088 -0.13480 -0.18359 0.21546 42 18 H 1S -0.11121 0.11457 -0.02568 -0.13285 -0.18414 43 19 C 1S -0.09630 0.00948 0.03684 -0.00005 0.12411 44 1PX 0.26678 0.28869 0.05812 -0.00008 -0.19093 45 1PY 0.00008 -0.00005 -0.00011 0.16704 -0.00013 46 1PZ -0.09167 0.34009 0.35274 -0.00039 0.27746 47 20 H 1S -0.09469 0.25504 0.25134 -0.00036 0.23567 48 21 H 1S -0.19930 -0.24038 -0.08240 0.00010 0.13925 49 22 O 1S -0.14879 -0.06998 0.10819 -0.02500 -0.07300 50 1PX 0.08785 0.24890 0.10144 -0.14162 0.24224 51 1PY -0.26455 -0.04495 0.20125 -0.04079 0.08592 52 1PZ 0.05521 0.19888 0.18928 0.12606 -0.14505 53 23 O 1S -0.14880 -0.06997 0.10821 0.02478 -0.07303 54 1PX 0.08779 0.24897 0.10156 0.14135 0.24229 55 1PY 0.26458 0.04485 -0.20147 -0.04016 -0.08569 56 1PZ 0.05545 0.19880 0.18910 -0.12636 -0.14525 16 17 18 19 20 O O O O O Eigenvalues -- -0.56780 -0.55264 -0.52880 -0.50294 -0.49928 1 1 C 1S 0.18090 0.06146 0.02400 -0.06269 -0.04881 2 1PX 0.19486 0.18873 0.07554 -0.00144 -0.04475 3 1PY 0.11165 -0.14488 -0.07098 -0.01286 0.28153 4 1PZ -0.22517 -0.20812 0.01168 0.01328 -0.16305 5 2 C 1S -0.12095 -0.01412 -0.01832 -0.07816 -0.01458 6 1PX -0.05738 0.08512 -0.27319 -0.11113 -0.04572 7 1PY -0.06467 0.03489 -0.03125 0.41151 0.01425 8 1PZ -0.00126 0.04449 0.29775 -0.09843 0.10370 9 3 C 1S 0.12095 -0.01415 -0.01828 0.07811 -0.01502 10 1PX 0.05746 0.08523 -0.27313 0.11065 -0.04645 11 1PY -0.06452 -0.03477 0.03066 0.41156 -0.01672 12 1PZ 0.00089 0.04453 0.29786 0.09945 0.10306 13 4 C 1S -0.18092 0.06139 0.02385 0.06229 -0.04925 14 1PX -0.19502 0.18865 0.07545 0.00112 -0.04461 15 1PY 0.11133 0.14515 0.07102 -0.01500 -0.28129 16 1PZ 0.22531 -0.20778 0.01173 -0.01455 -0.16320 17 5 H 1S 0.30388 0.09535 -0.01362 -0.03286 0.18987 18 6 H 1S -0.30393 0.09514 -0.01372 0.03428 0.18959 19 7 C 1S 0.09960 -0.00554 0.00219 -0.02635 0.04432 20 1PX -0.06434 0.04406 -0.01824 -0.14551 0.11431 21 1PY 0.05471 0.05101 0.29077 0.02147 -0.18224 22 1PZ 0.09888 0.07292 -0.24670 0.25045 -0.18498 23 8 H 1S 0.14110 0.04153 -0.02444 0.18013 -0.18540 24 9 C 1S -0.09958 -0.00550 0.00209 0.02658 0.04414 25 1PX 0.06425 0.04411 -0.01786 0.14629 0.11330 26 1PY 0.05513 -0.05104 -0.29056 0.02224 0.18237 27 1PZ -0.09874 0.07290 -0.24698 -0.25123 -0.18339 28 10 H 1S -0.14112 0.04155 -0.02460 -0.18089 -0.18437 29 11 H 1S 0.09695 0.00471 -0.02644 -0.28402 0.00643 30 12 H 1S -0.09702 0.00482 -0.02656 0.28396 0.00478 31 13 C 1S -0.03415 -0.01704 -0.01053 0.03479 -0.05860 32 1PX -0.03145 0.17952 0.21805 -0.07725 0.14410 33 1PY 0.00612 -0.04697 0.24562 0.01363 -0.19057 34 1PZ 0.10706 0.24146 -0.20734 0.22310 -0.14859 35 14 H 1S -0.01179 0.17573 0.02274 0.02202 0.06997 36 15 H 1S -0.09829 -0.15927 0.06637 -0.13801 0.12710 37 16 C 1S 0.03416 -0.01713 -0.01053 -0.03501 -0.05840 38 1PX 0.03118 0.17932 0.21822 0.07767 0.14357 39 1PY 0.00626 0.04683 -0.24528 0.01427 0.19073 40 1PZ -0.10708 0.24153 -0.20760 -0.22394 -0.14699 41 17 H 1S 0.01159 0.17564 0.02264 -0.02209 0.07010 42 18 H 1S 0.09833 -0.15927 0.06646 0.13866 0.12625 43 19 C 1S 0.00003 -0.09145 -0.02494 0.00019 0.05314 44 1PX -0.00015 0.28156 -0.06764 0.00123 0.29760 45 1PY 0.32442 0.00017 0.00015 -0.07701 0.00040 46 1PZ 0.00029 0.06251 -0.04605 -0.00031 -0.05257 47 20 H 1S 0.00010 0.02237 -0.05663 0.00002 0.01620 48 21 H 1S 0.00004 -0.25976 0.04673 -0.00075 -0.18398 49 22 O 1S -0.07570 0.13704 0.04701 0.04382 -0.09174 50 1PX -0.26892 -0.22118 -0.06214 0.01503 -0.01140 51 1PY -0.11731 0.07358 0.07407 0.12564 -0.22004 52 1PZ 0.16596 0.25081 0.05364 0.01565 -0.01373 53 23 O 1S 0.07565 0.13717 0.04716 -0.04456 -0.09132 54 1PX 0.26912 -0.22086 -0.06208 -0.01521 -0.01148 55 1PY -0.11723 -0.07405 -0.07441 0.12747 0.21889 56 1PZ -0.16616 0.25076 0.05341 -0.01561 -0.01352 21 22 23 24 25 O O O O O Eigenvalues -- -0.49385 -0.48621 -0.46379 -0.46173 -0.44394 1 1 C 1S 0.04709 -0.07296 -0.02455 -0.01952 0.03878 2 1PX 0.05787 0.09340 0.13208 -0.21941 0.11228 3 1PY -0.25284 0.03071 0.00956 -0.20290 0.05456 4 1PZ 0.13471 -0.18910 0.12956 -0.19451 0.02379 5 2 C 1S -0.00740 0.01259 0.01453 0.01425 -0.04038 6 1PX -0.03197 0.06079 -0.11759 0.18126 -0.03856 7 1PY 0.05269 -0.05034 -0.18537 -0.04320 0.08185 8 1PZ -0.02000 0.02912 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0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.264511 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.857826 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.870739 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.264596 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.857816 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.870732 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 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 C 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 3.786555 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.873672 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.871903 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.425951 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.425810 Mulliken charges: 1 1 C 0.006174 2 C -0.096508 3 C -0.096828 4 C 0.006119 5 H 0.174656 6 H 0.174687 7 C -0.174616 8 H 0.143322 9 C -0.174316 10 H 0.143301 11 H 0.132067 12 H 0.132054 13 C -0.264511 14 H 0.142174 15 H 0.129261 16 C -0.264596 17 H 0.142184 18 H 0.129268 19 C 0.213445 20 H 0.126328 21 H 0.128097 22 O -0.425951 23 O -0.425810 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.180829 2 C 0.035546 3 C 0.035239 4 C 0.180805 7 C -0.031293 9 C -0.031015 13 C 0.006924 16 C 0.006856 19 C 0.467871 22 O -0.425951 23 O -0.425810 APT charges: 1 1 C 0.147214 2 C -0.033579 3 C -0.034051 4 C 0.147991 5 H 0.160037 6 H 0.159861 7 C -0.220934 8 H 0.156544 9 C -0.220161 10 H 0.156474 11 H 0.123938 12 H 0.124027 13 C -0.275266 14 H 0.137796 15 H 0.120275 16 C -0.275305 17 H 0.137786 18 H 0.120277 19 C 0.387588 20 H 0.060214 21 H 0.104251 22 O -0.592302 23 O -0.592619 Sum of APT charges = 0.00005 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.307251 2 C 0.090447 3 C 0.089887 4 C 0.307852 7 C -0.064390 9 C -0.063687 13 C -0.017195 16 C -0.017242 19 C 0.552053 22 O -0.592302 23 O -0.592619 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1532 Y= 0.0002 Z= -0.8205 Tot= 1.4152 N-N= 3.821406052852D+02 E-N=-6.880737624432D+02 KE=-3.752890438647D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.165562 -1.023684 2 O -1.086774 -1.118413 3 O -1.057416 -0.868342 4 O -0.964273 -0.969557 5 O -0.953677 -0.967530 6 O -0.944927 -0.984038 7 O -0.867811 -0.803183 8 O -0.801068 -0.735989 9 O -0.787713 -0.817667 10 O -0.765502 -0.794922 11 O -0.658268 -0.633348 12 O -0.634237 -0.606767 13 O -0.621555 -0.602757 14 O -0.602486 -0.640954 15 O -0.583671 -0.555582 16 O -0.567803 -0.543471 17 O -0.552642 -0.507345 18 O -0.528803 -0.499504 19 O -0.502937 -0.527589 20 O -0.499281 -0.493958 21 O -0.493851 -0.487838 22 O -0.486208 -0.342739 23 O -0.463794 -0.415795 24 O -0.461727 -0.470806 25 O -0.443940 -0.403964 26 O -0.429388 -0.448085 27 O -0.423915 -0.445386 28 O -0.388790 -0.382052 29 O -0.308450 -0.370853 30 O -0.298958 -0.302335 31 V 0.016328 -0.300388 32 V 0.017880 -0.285215 33 V 0.061142 -0.190745 34 V 0.083463 -0.151130 35 V 0.089342 -0.257392 36 V 0.113456 -0.133735 37 V 0.143964 -0.214546 38 V 0.148814 -0.227469 39 V 0.162428 -0.159821 40 V 0.168107 -0.154135 41 V 0.173744 -0.219007 42 V 0.184887 -0.270748 43 V 0.185579 -0.196649 44 V 0.188630 -0.267240 45 V 0.192293 -0.245690 46 V 0.199764 -0.226003 47 V 0.207498 -0.259819 48 V 0.208363 -0.240234 49 V 0.212162 -0.257049 50 V 0.217985 -0.270275 51 V 0.219140 -0.261648 52 V 0.227082 -0.263245 53 V 0.230032 -0.261824 54 V 0.236028 -0.243490 55 V 0.239532 -0.246724 56 V 0.241072 -0.215543 Total kinetic energy from orbitals=-3.752890438647D+01 Exact polarizability: 83.333 -0.005 86.558 2.902 0.014 76.886 Approx polarizability: 57.132 -0.007 83.072 0.867 0.020 68.596 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -936.0744 -2.1531 -1.4545 -0.0202 0.0823 0.6631 Low frequencies --- 2.5824 77.0654 127.1912 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 14.3990128 6.6542805 9.7278112 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -936.0744 77.0653 127.1912 Red. masses -- 6.6525 3.9373 4.6137 Frc consts -- 3.4345 0.0138 0.0440 IR Inten -- 0.6454 0.0855 0.2473 Atom AN X Y Z X Y Z X Y Z 1 6 -0.24 -0.13 -0.22 -0.05 0.07 0.05 -0.04 -0.12 -0.08 2 6 0.23 0.07 0.24 0.16 0.06 -0.01 0.20 0.10 0.16 3 6 0.23 -0.07 0.24 -0.16 0.06 0.01 -0.20 0.10 -0.16 4 6 -0.24 0.13 -0.22 0.05 0.07 -0.05 0.04 -0.12 0.08 5 1 0.28 0.13 0.30 -0.08 0.18 0.15 0.16 -0.12 0.03 6 1 0.28 -0.13 0.30 0.08 0.18 -0.15 -0.16 -0.12 -0.03 7 6 0.03 0.11 -0.06 0.09 0.12 -0.01 0.05 0.04 0.05 8 1 -0.20 -0.05 -0.08 0.16 0.19 -0.01 0.05 0.01 0.08 9 6 0.03 -0.11 -0.06 -0.09 0.12 0.01 -0.05 0.04 -0.05 10 1 -0.20 0.05 -0.08 -0.16 0.19 0.01 -0.05 0.01 -0.08 11 1 0.03 -0.02 0.00 -0.26 0.07 0.04 -0.18 0.09 -0.14 12 1 0.03 0.02 0.00 0.26 0.07 -0.04 0.18 0.09 0.14 13 6 -0.01 0.00 0.00 -0.03 -0.08 0.08 -0.13 0.06 -0.12 14 1 0.03 0.02 -0.06 -0.09 -0.07 0.24 -0.17 -0.16 -0.20 15 1 -0.07 -0.01 0.01 0.09 -0.18 0.11 -0.22 0.23 -0.17 16 6 -0.01 0.00 0.00 0.03 -0.08 -0.08 0.13 0.06 0.12 17 1 0.03 -0.02 -0.06 0.09 -0.07 -0.24 0.17 -0.16 0.20 18 1 -0.07 0.01 0.01 -0.09 -0.18 -0.11 0.22 0.23 0.17 19 6 -0.02 0.00 0.01 0.00 -0.17 0.00 0.00 -0.02 0.00 20 1 0.00 0.00 0.01 0.00 -0.30 0.00 0.00 0.11 0.00 21 1 -0.02 0.00 0.01 0.00 -0.15 0.00 0.00 -0.04 0.00 22 8 0.00 0.01 0.01 -0.03 -0.06 0.16 0.01 -0.06 -0.11 23 8 0.00 -0.01 0.01 0.03 -0.06 -0.16 -0.01 -0.06 0.11 4 5 6 A A A Frequencies -- 158.5949 182.4382 203.9600 Red. masses -- 2.9485 2.2861 3.5201 Frc consts -- 0.0437 0.0448 0.0863 IR Inten -- 3.2265 0.0947 7.7990 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.09 0.04 -0.02 0.03 0.02 0.00 0.00 2 6 -0.05 0.00 -0.03 -0.05 0.01 -0.08 -0.01 0.00 0.07 3 6 -0.05 0.00 -0.03 0.05 0.01 0.08 -0.01 0.00 0.07 4 6 -0.01 0.00 -0.09 -0.04 -0.02 -0.03 0.02 0.00 0.00 5 1 -0.04 0.00 -0.10 -0.02 -0.04 -0.01 0.08 0.00 0.02 6 1 -0.04 0.00 -0.10 0.02 -0.04 0.01 0.08 0.00 0.02 7 6 -0.14 0.00 -0.06 -0.05 0.07 -0.04 0.13 0.00 0.12 8 1 -0.20 0.00 -0.10 -0.12 0.09 -0.09 0.25 0.00 0.19 9 6 -0.14 0.00 -0.06 0.05 0.07 0.04 0.13 0.00 0.12 10 1 -0.20 0.00 -0.10 0.12 0.09 0.09 0.25 0.00 0.19 11 1 -0.05 0.00 -0.05 0.07 0.00 0.15 -0.04 0.01 0.09 12 1 -0.05 0.00 -0.05 -0.07 0.00 -0.15 -0.04 -0.01 0.09 13 6 0.01 0.00 0.05 -0.09 -0.01 -0.10 -0.08 0.00 -0.02 14 1 -0.02 0.00 0.13 -0.03 -0.17 -0.40 -0.05 0.00 -0.10 15 1 0.09 0.00 0.05 -0.39 0.13 -0.14 -0.17 0.00 -0.02 16 6 0.01 0.00 0.05 0.09 -0.01 0.10 -0.08 0.00 -0.02 17 1 -0.02 0.00 0.13 0.03 -0.17 0.40 -0.05 0.00 -0.10 18 1 0.09 0.00 0.05 0.39 0.13 0.14 -0.17 0.00 -0.02 19 6 0.22 0.00 0.21 0.00 -0.03 0.00 0.11 0.00 0.08 20 1 0.56 0.00 0.16 0.00 -0.13 0.00 0.52 0.00 0.02 21 1 0.12 0.00 0.54 0.00 0.06 0.00 -0.01 0.00 0.47 22 8 0.05 -0.01 0.00 0.07 -0.02 0.10 -0.10 -0.01 -0.19 23 8 0.05 0.01 0.00 -0.07 -0.02 -0.10 -0.10 0.01 -0.19 7 8 9 A A A Frequencies -- 224.7412 256.3744 359.3529 Red. masses -- 4.4983 4.4624 2.9003 Frc consts -- 0.1339 0.1728 0.2207 IR Inten -- 0.0085 6.4271 2.7744 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.17 -0.01 -0.08 0.00 0.09 0.10 0.01 0.15 2 6 0.01 0.04 0.04 0.08 -0.01 -0.08 0.11 0.02 0.06 3 6 -0.01 0.04 -0.04 0.08 0.01 -0.08 0.11 -0.02 0.06 4 6 -0.07 -0.17 0.01 -0.08 0.00 0.09 0.10 -0.01 0.15 5 1 0.13 -0.24 -0.05 -0.06 -0.01 0.09 0.12 -0.01 0.14 6 1 -0.13 -0.24 0.05 -0.06 0.01 0.09 0.12 0.01 0.14 7 6 0.02 0.00 0.02 0.04 0.00 -0.09 -0.15 0.00 -0.05 8 1 0.05 -0.01 0.05 -0.01 0.00 -0.12 -0.32 0.00 -0.15 9 6 -0.02 0.00 -0.02 0.04 0.00 -0.09 -0.15 0.00 -0.05 10 1 -0.05 -0.01 -0.05 -0.01 0.00 -0.12 -0.32 0.00 -0.15 11 1 0.06 0.04 -0.06 0.08 0.01 -0.12 0.27 -0.05 0.14 12 1 -0.06 0.04 0.06 0.08 -0.01 -0.12 0.27 0.05 0.14 13 6 0.06 0.11 0.08 0.22 0.00 0.08 -0.01 0.00 -0.10 14 1 0.03 0.24 0.29 0.15 0.00 0.26 0.06 -0.01 -0.30 15 1 0.28 0.01 0.10 0.39 0.00 0.08 -0.21 0.01 -0.09 16 6 -0.06 0.11 -0.08 0.22 0.00 0.08 -0.01 0.00 -0.10 17 1 -0.03 0.24 -0.29 0.15 0.00 0.26 0.06 0.01 -0.30 18 1 -0.28 0.01 -0.10 0.39 0.00 0.08 -0.21 -0.01 -0.09 19 6 0.00 0.06 0.00 -0.10 0.00 0.09 0.01 0.00 0.02 20 1 0.00 -0.07 0.00 0.11 0.00 0.06 0.08 0.00 0.01 21 1 0.00 0.30 0.00 -0.16 0.00 0.29 -0.02 0.00 0.10 22 8 0.24 -0.02 0.12 -0.20 -0.01 -0.06 -0.03 -0.01 -0.04 23 8 -0.24 -0.02 -0.12 -0.19 0.01 -0.06 -0.03 0.01 -0.04 10 11 12 A A A Frequencies -- 456.2473 527.1977 535.0051 Red. masses -- 2.5009 5.0138 4.4472 Frc consts -- 0.3067 0.8210 0.7500 IR Inten -- 0.5443 1.2030 1.6770 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.01 0.08 -0.12 -0.01 -0.13 0.21 -0.01 0.23 2 6 -0.07 -0.02 -0.05 -0.11 0.03 0.10 0.00 0.05 0.08 3 6 0.07 -0.02 0.05 0.11 0.03 -0.10 0.00 0.05 -0.08 4 6 -0.09 -0.01 -0.08 0.12 -0.01 0.13 -0.21 -0.01 -0.23 5 1 0.02 -0.03 0.01 -0.14 -0.05 -0.16 0.28 0.05 0.29 6 1 -0.02 -0.03 -0.01 0.14 -0.05 0.16 -0.28 0.05 -0.29 7 6 0.19 0.02 0.08 -0.02 0.14 0.17 -0.13 0.11 0.06 8 1 0.56 0.08 0.25 0.12 0.04 0.30 -0.28 0.02 0.01 9 6 -0.19 0.02 -0.08 0.02 0.14 -0.17 0.12 0.11 -0.06 10 1 -0.56 0.08 -0.25 -0.12 0.04 -0.30 0.28 0.02 -0.01 11 1 0.07 -0.01 0.02 0.06 0.01 0.08 -0.17 0.07 -0.05 12 1 -0.07 -0.01 -0.02 -0.06 0.01 -0.08 0.17 0.07 0.05 13 6 0.00 0.03 -0.01 0.16 -0.18 -0.12 0.06 -0.09 -0.04 14 1 0.05 0.02 -0.14 0.19 -0.14 -0.17 0.02 -0.06 0.09 15 1 -0.12 0.05 -0.01 0.19 -0.13 -0.14 0.20 -0.11 -0.03 16 6 0.00 0.03 0.01 -0.16 -0.18 0.12 -0.06 -0.09 0.04 17 1 -0.05 0.02 0.14 -0.19 -0.14 0.17 -0.02 -0.06 -0.09 18 1 0.12 0.05 0.01 -0.19 -0.13 0.14 -0.20 -0.11 0.03 19 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 21 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.04 0.00 22 8 -0.02 -0.02 -0.03 0.02 0.03 0.05 -0.01 -0.05 -0.08 23 8 0.02 -0.02 0.03 -0.02 0.03 -0.05 0.01 -0.05 0.08 13 14 15 A A A Frequencies -- 569.9094 695.6774 769.0930 Red. masses -- 5.8598 6.8212 1.2592 Frc consts -- 1.1214 1.9450 0.4388 IR Inten -- 3.3530 0.4107 16.3010 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 0.09 -0.14 0.03 0.13 -0.01 0.02 -0.02 2 6 -0.04 0.34 -0.02 0.00 -0.02 -0.01 0.00 0.04 0.00 3 6 -0.04 -0.34 -0.02 0.00 0.02 -0.01 0.00 -0.04 0.00 4 6 0.06 0.00 0.09 -0.14 -0.03 0.13 -0.01 -0.02 -0.02 5 1 0.12 -0.02 0.10 0.16 -0.32 -0.08 -0.20 -0.07 -0.20 6 1 0.12 0.02 0.10 0.16 0.32 -0.08 -0.20 0.07 -0.20 7 6 0.10 0.03 -0.20 0.00 0.00 0.00 0.00 -0.01 -0.01 8 1 0.10 -0.19 -0.05 -0.03 0.01 -0.02 0.08 -0.02 0.04 9 6 0.10 -0.02 -0.20 0.00 0.00 0.00 0.00 0.01 -0.01 10 1 0.10 0.19 -0.05 -0.03 -0.01 -0.02 0.08 0.02 0.04 11 1 -0.03 -0.33 0.03 -0.04 0.03 -0.05 0.05 -0.04 0.02 12 1 -0.03 0.33 0.03 -0.04 -0.03 -0.05 0.05 0.04 0.02 13 6 -0.15 -0.04 0.12 0.01 0.00 -0.01 0.05 0.00 0.08 14 1 -0.13 0.12 0.23 0.00 0.00 0.02 0.10 -0.25 -0.35 15 1 0.07 0.04 0.08 0.02 -0.01 0.00 -0.36 0.26 -0.02 16 6 -0.15 0.04 0.12 0.01 0.00 -0.01 0.05 0.00 0.08 17 1 -0.13 -0.12 0.23 0.00 0.00 0.02 0.10 0.25 -0.35 18 1 0.07 -0.04 0.08 0.03 0.01 0.00 -0.36 -0.26 -0.02 19 6 0.01 0.00 -0.01 0.22 0.00 -0.18 0.00 0.00 0.00 20 1 0.02 0.00 -0.01 0.43 0.00 -0.22 0.00 0.00 0.00 21 1 0.01 0.00 0.00 0.22 0.00 -0.12 0.00 0.00 0.00 22 8 0.01 0.00 -0.01 0.00 0.37 0.00 -0.01 0.01 0.00 23 8 0.01 0.00 -0.01 0.00 -0.37 0.00 -0.01 -0.01 0.00 16 17 18 A A A Frequencies -- 778.1679 788.7127 824.0769 Red. masses -- 5.5395 1.1473 2.2542 Frc consts -- 1.9764 0.4205 0.9020 IR Inten -- 1.1542 50.1459 16.0481 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.25 -0.17 -0.02 0.02 -0.03 -0.08 -0.07 0.04 2 6 -0.04 0.07 -0.02 0.02 0.02 0.01 -0.03 0.11 -0.03 3 6 0.04 0.07 0.02 0.02 -0.02 0.01 0.03 0.11 0.03 4 6 -0.11 0.25 0.17 -0.02 -0.02 -0.03 0.08 -0.07 -0.04 5 1 0.16 0.26 -0.13 -0.11 -0.01 -0.10 0.26 0.10 0.36 6 1 -0.16 0.26 0.13 -0.11 0.01 -0.10 -0.26 0.10 -0.36 7 6 0.00 -0.04 -0.06 -0.06 -0.01 -0.01 0.02 -0.06 -0.12 8 1 0.10 -0.04 0.01 0.40 0.06 0.20 0.19 -0.02 -0.03 9 6 0.00 -0.04 0.06 -0.06 0.01 -0.01 -0.02 -0.06 0.12 10 1 -0.10 -0.04 -0.01 0.40 -0.06 0.20 -0.19 -0.02 0.03 11 1 -0.28 0.13 -0.24 0.40 -0.09 0.25 -0.21 0.16 -0.19 12 1 0.27 0.13 0.23 0.40 0.09 0.25 0.22 0.16 0.19 13 6 0.05 -0.03 0.00 0.00 0.01 -0.02 0.09 -0.04 -0.01 14 1 0.09 -0.03 -0.11 -0.01 0.08 0.10 0.15 -0.05 -0.22 15 1 -0.05 -0.04 0.00 0.11 -0.07 0.01 -0.10 -0.05 0.00 16 6 -0.05 -0.03 0.00 0.00 -0.01 -0.02 -0.09 -0.04 0.01 17 1 -0.09 -0.03 0.11 -0.01 -0.08 0.10 -0.15 -0.05 0.22 18 1 0.05 -0.04 0.00 0.11 0.07 0.01 0.11 -0.05 0.00 19 6 0.00 -0.17 0.00 0.00 0.00 0.00 0.00 0.03 0.00 20 1 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.03 0.00 21 1 0.00 0.17 0.00 0.00 0.00 -0.01 0.00 0.02 0.00 22 8 0.16 -0.14 -0.09 0.00 0.01 0.01 -0.01 0.03 0.01 23 8 -0.16 -0.14 0.09 -0.01 -0.01 0.01 0.01 0.03 -0.01 19 20 21 A A A Frequencies -- 860.8041 862.1660 931.7789 Red. masses -- 1.3639 1.1640 1.6621 Frc consts -- 0.5954 0.5098 0.8502 IR Inten -- 18.4311 14.0460 1.7922 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.01 0.03 -0.01 -0.02 0.01 0.01 0.02 0.01 2 6 0.01 0.07 0.00 -0.03 -0.03 -0.02 0.01 0.08 0.01 3 6 -0.01 0.08 -0.01 -0.03 0.02 -0.02 -0.01 0.08 -0.01 4 6 -0.06 -0.01 -0.02 0.00 0.03 0.02 -0.01 0.02 -0.01 5 1 -0.36 -0.24 -0.39 0.39 0.18 0.40 0.04 0.01 0.02 6 1 0.43 -0.27 0.46 0.31 -0.14 0.32 -0.04 0.01 -0.01 7 6 0.00 -0.04 -0.04 -0.05 0.01 -0.03 0.11 -0.04 -0.03 8 1 0.05 -0.05 0.00 0.35 0.06 0.15 -0.26 -0.07 -0.21 9 6 -0.01 -0.04 0.04 -0.04 -0.01 -0.04 -0.11 -0.04 0.03 10 1 0.02 -0.06 0.04 0.35 -0.05 0.15 0.26 -0.07 0.21 11 1 -0.19 0.11 -0.15 -0.08 0.03 -0.09 0.49 -0.03 0.27 12 1 0.17 0.10 0.13 -0.11 -0.05 -0.12 -0.48 -0.03 -0.26 13 6 0.02 -0.02 -0.01 0.02 0.01 0.02 0.02 -0.03 -0.06 14 1 0.01 -0.07 -0.04 -0.01 -0.13 -0.08 -0.04 -0.06 0.08 15 1 0.01 -0.01 -0.02 -0.08 0.12 -0.03 0.16 -0.07 -0.05 16 6 -0.02 -0.02 0.02 0.02 -0.01 0.01 -0.02 -0.03 0.06 17 1 -0.01 -0.04 0.02 -0.01 0.14 -0.08 0.04 -0.06 -0.08 18 1 -0.02 -0.03 0.01 -0.08 -0.11 -0.03 -0.16 -0.07 0.05 19 6 0.00 0.03 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 20 1 0.00 -0.04 0.00 0.01 0.00 0.00 0.00 0.00 0.00 21 1 0.00 -0.06 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 22 8 -0.03 0.01 0.02 0.01 0.00 0.00 0.01 0.00 -0.01 23 8 0.03 0.01 -0.02 0.01 0.00 0.00 -0.01 0.00 0.01 22 23 24 A A A Frequencies -- 945.5570 958.4795 970.0129 Red. masses -- 1.4368 1.4857 2.0521 Frc consts -- 0.7569 0.8041 1.1376 IR Inten -- 0.0785 0.0000 56.4879 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.02 -0.01 -0.01 0.00 -0.04 0.00 0.02 2 6 -0.03 -0.06 -0.05 0.00 -0.04 -0.01 0.00 0.00 0.00 3 6 -0.03 0.05 -0.05 0.00 -0.04 0.01 0.00 0.00 0.00 4 6 -0.01 -0.01 -0.02 0.01 -0.01 0.00 0.04 0.01 -0.02 5 1 0.12 0.17 0.20 -0.02 0.01 0.01 -0.39 0.30 0.14 6 1 0.12 -0.17 0.20 0.02 0.01 -0.01 0.39 0.30 -0.14 7 6 0.06 -0.01 -0.01 0.10 0.02 0.06 0.00 0.00 -0.01 8 1 -0.24 -0.01 -0.18 -0.50 -0.01 -0.25 0.01 0.00 0.00 9 6 0.07 0.01 -0.01 -0.10 0.02 -0.06 0.00 0.00 0.01 10 1 -0.24 0.01 -0.18 0.50 -0.01 0.25 -0.01 0.00 0.00 11 1 0.46 -0.05 0.22 -0.22 0.02 -0.16 0.03 -0.01 0.03 12 1 0.46 0.05 0.22 0.22 0.02 0.16 -0.03 -0.01 -0.03 13 6 -0.04 0.06 0.05 0.05 0.01 0.05 0.00 0.00 -0.01 14 1 -0.08 -0.08 0.03 0.14 0.04 -0.20 -0.02 -0.01 0.02 15 1 -0.05 0.16 0.00 -0.18 0.05 0.03 0.04 0.01 -0.02 16 6 -0.04 -0.06 0.05 -0.05 0.01 -0.05 0.00 0.00 0.01 17 1 -0.08 0.08 0.03 -0.14 0.04 0.20 0.02 -0.01 -0.02 18 1 -0.05 -0.16 0.00 0.18 0.05 -0.03 -0.04 0.01 0.02 19 6 0.02 0.00 -0.01 0.00 0.02 0.00 0.00 0.22 0.00 20 1 0.01 0.00 -0.01 0.00 0.01 0.00 0.00 -0.04 0.00 21 1 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.63 0.00 22 8 -0.01 0.01 0.01 0.00 -0.01 0.00 -0.01 -0.12 0.00 23 8 -0.01 -0.01 0.01 0.00 -0.01 0.00 0.01 -0.12 0.00 25 26 27 A A A Frequencies -- 992.3987 997.4104 1006.3347 Red. masses -- 1.4932 2.3952 1.6743 Frc consts -- 0.8665 1.4039 0.9990 IR Inten -- 0.7628 4.0096 0.6895 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.01 0.01 -0.02 0.04 0.02 0.01 0.00 2 6 0.01 -0.01 0.00 0.10 -0.07 -0.02 0.03 0.06 0.05 3 6 0.01 0.01 0.00 0.10 0.07 -0.02 -0.03 0.06 -0.05 4 6 -0.02 0.00 0.01 0.01 0.02 0.04 -0.02 0.01 0.00 5 1 0.02 -0.07 -0.04 -0.08 -0.20 -0.18 -0.01 -0.01 -0.03 6 1 0.02 0.07 -0.04 -0.08 0.20 -0.18 0.01 -0.01 0.03 7 6 0.00 0.00 0.00 -0.01 0.02 -0.04 -0.05 -0.01 0.03 8 1 0.02 0.01 -0.01 0.17 0.13 -0.03 0.02 -0.18 0.17 9 6 0.00 0.00 0.00 -0.01 -0.02 -0.04 0.05 -0.02 -0.03 10 1 0.02 -0.01 -0.01 0.17 -0.13 -0.03 -0.01 -0.18 -0.17 11 1 0.01 0.01 -0.05 0.03 0.13 -0.44 0.33 -0.02 0.12 12 1 0.01 -0.01 -0.05 0.03 -0.12 -0.44 -0.33 -0.02 -0.13 13 6 -0.01 0.02 0.01 -0.11 0.15 0.08 0.01 -0.01 0.14 14 1 -0.01 0.02 0.01 -0.04 0.22 0.06 0.08 -0.12 -0.20 15 1 -0.01 0.02 0.01 -0.07 0.12 0.06 -0.42 -0.12 0.16 16 6 -0.01 -0.02 0.01 -0.11 -0.15 0.08 -0.01 -0.01 -0.14 17 1 -0.01 -0.02 0.01 -0.04 -0.22 0.06 -0.08 -0.12 0.20 18 1 -0.01 -0.02 0.01 -0.08 -0.12 0.06 0.42 -0.12 -0.16 19 6 0.12 0.00 0.14 -0.05 0.00 -0.01 0.00 0.01 0.00 20 1 -0.63 0.00 0.19 0.12 0.00 -0.03 0.00 -0.05 0.00 21 1 0.31 0.00 -0.64 -0.08 0.00 0.14 0.00 0.04 0.00 22 8 -0.02 0.00 -0.05 0.03 -0.02 -0.01 -0.01 -0.01 0.00 23 8 -0.02 0.00 -0.05 0.03 0.02 -0.01 0.01 -0.01 0.00 28 29 30 A A A Frequencies -- 1036.7801 1043.7073 1049.4081 Red. masses -- 1.1221 1.7904 2.1144 Frc consts -- 0.7107 1.1491 1.3719 IR Inten -- 4.8421 35.4823 12.8432 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.03 0.00 0.03 0.01 0.00 0.02 0.04 2 6 0.01 0.00 0.00 0.03 0.00 0.00 0.13 -0.08 0.03 3 6 -0.01 0.00 0.00 0.03 0.00 0.00 -0.13 -0.08 -0.03 4 6 0.02 0.00 -0.03 0.00 -0.03 0.01 0.00 0.02 -0.04 5 1 -0.17 0.09 0.04 -0.41 0.42 0.22 -0.11 -0.04 -0.08 6 1 0.17 0.09 -0.04 -0.40 -0.42 0.21 0.11 -0.04 0.08 7 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 0.01 -0.06 8 1 0.01 0.00 0.00 0.04 0.02 0.01 0.19 0.29 -0.13 9 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.03 0.01 0.06 10 1 -0.01 0.00 0.00 0.04 -0.02 0.01 -0.19 0.29 0.13 11 1 0.03 -0.01 0.03 -0.09 0.03 -0.11 0.14 -0.12 0.19 12 1 -0.03 -0.01 -0.03 -0.09 -0.03 -0.11 -0.14 -0.12 -0.19 13 6 0.01 0.00 0.00 -0.01 0.01 0.01 0.13 0.01 -0.01 14 1 0.01 0.00 -0.02 0.04 0.11 -0.01 0.22 0.11 -0.25 15 1 -0.01 0.01 0.00 -0.02 -0.04 0.03 0.01 0.27 -0.10 16 6 -0.01 0.00 0.00 -0.01 -0.01 0.01 -0.13 0.01 0.01 17 1 -0.01 0.00 0.02 0.04 -0.11 -0.01 -0.22 0.11 0.25 18 1 0.01 0.01 0.00 -0.02 0.04 0.03 -0.01 0.27 0.10 19 6 0.00 0.02 0.00 0.18 0.00 -0.14 0.00 -0.05 0.00 20 1 0.00 0.77 0.00 0.13 0.00 -0.11 0.00 -0.10 0.00 21 1 0.00 -0.56 0.00 0.15 0.00 -0.15 0.00 0.14 0.00 22 8 0.04 -0.02 0.01 -0.05 -0.05 0.03 0.02 0.01 -0.03 23 8 -0.04 -0.02 -0.01 -0.05 0.05 0.03 -0.02 0.01 0.03 31 32 33 A A A Frequencies -- 1064.7046 1091.6350 1111.7101 Red. masses -- 3.9902 2.7108 1.7738 Frc consts -- 2.6651 1.9033 1.2916 IR Inten -- 0.2482 21.4326 15.6214 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 -0.02 -0.18 0.13 0.03 -0.11 0.06 0.01 -0.04 2 6 0.04 -0.02 0.01 0.03 -0.01 -0.01 -0.01 0.08 0.01 3 6 -0.04 -0.02 -0.01 0.03 0.01 -0.01 -0.01 -0.08 0.01 4 6 -0.18 -0.02 0.18 0.13 -0.03 -0.11 0.06 -0.01 -0.04 5 1 0.38 0.09 0.09 -0.05 0.33 0.11 -0.09 0.13 0.01 6 1 -0.38 0.09 -0.09 -0.04 -0.34 0.11 -0.09 -0.13 0.01 7 6 -0.01 0.00 -0.03 0.00 -0.03 -0.02 -0.02 0.07 0.08 8 1 0.08 0.14 -0.08 0.04 0.01 -0.03 -0.07 0.02 0.08 9 6 0.01 0.00 0.03 0.00 0.03 -0.02 -0.02 -0.07 0.08 10 1 -0.08 0.14 0.08 0.04 -0.01 -0.03 -0.07 -0.02 0.08 11 1 0.06 -0.03 0.02 -0.13 0.03 0.02 0.15 -0.06 -0.37 12 1 -0.06 -0.03 -0.02 -0.13 -0.03 0.02 0.14 0.06 -0.37 13 6 0.05 0.00 -0.02 -0.02 0.00 0.04 0.02 0.06 -0.06 14 1 0.08 0.07 -0.07 0.18 0.34 -0.13 -0.12 -0.20 0.07 15 1 0.03 0.08 -0.04 -0.15 -0.21 0.12 0.26 0.34 -0.17 16 6 -0.05 0.00 0.02 -0.02 0.00 0.04 0.02 -0.06 -0.06 17 1 -0.08 0.07 0.06 0.18 -0.34 -0.13 -0.12 0.20 0.07 18 1 -0.03 0.08 0.04 -0.15 0.21 0.12 0.26 -0.33 -0.17 19 6 0.00 0.21 0.00 -0.10 0.00 0.10 -0.02 0.00 0.02 20 1 0.00 0.03 0.00 -0.22 0.00 0.10 -0.07 0.00 0.03 21 1 0.00 -0.56 0.00 -0.09 0.00 0.10 -0.02 0.00 0.03 22 8 -0.13 -0.05 0.11 -0.06 0.14 0.02 -0.03 0.05 0.01 23 8 0.13 -0.05 -0.11 -0.06 -0.14 0.02 -0.03 -0.05 0.01 34 35 36 A A A Frequencies -- 1140.7021 1141.6747 1167.4101 Red. masses -- 1.3701 1.1135 2.5704 Frc consts -- 1.0504 0.8551 2.0640 IR Inten -- 4.6108 1.6786 184.5369 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.00 0.00 0.00 0.00 0.08 -0.01 -0.07 2 6 -0.07 0.05 -0.02 0.02 0.00 0.01 0.01 -0.01 0.01 3 6 -0.07 -0.05 -0.02 -0.02 0.00 -0.01 0.01 0.01 0.01 4 6 -0.03 0.00 0.00 0.00 0.00 0.00 0.08 0.01 -0.07 5 1 0.15 -0.06 0.03 -0.01 -0.01 -0.02 0.47 -0.38 -0.22 6 1 0.15 0.06 0.03 0.01 -0.01 0.02 0.47 0.38 -0.22 7 6 0.00 0.04 0.04 0.00 0.00 0.00 0.00 -0.02 -0.01 8 1 -0.08 -0.11 0.09 0.00 -0.01 0.01 0.01 -0.06 0.03 9 6 0.00 -0.04 0.04 0.00 0.00 0.00 0.00 0.02 -0.01 10 1 -0.08 0.11 0.09 0.00 -0.01 -0.01 0.01 0.06 0.03 11 1 0.25 -0.06 -0.26 -0.05 -0.01 0.08 -0.06 0.01 0.07 12 1 0.25 0.06 -0.26 0.05 -0.01 -0.08 -0.06 -0.01 0.07 13 6 0.05 0.04 0.00 -0.03 0.00 -0.06 -0.01 0.02 0.00 14 1 0.23 0.33 -0.21 0.18 0.50 -0.11 0.00 0.00 -0.03 15 1 -0.13 -0.26 0.11 -0.09 -0.42 0.11 0.05 0.06 -0.02 16 6 0.05 -0.04 0.00 0.03 0.00 0.06 -0.01 -0.02 0.00 17 1 0.23 -0.33 -0.21 -0.18 0.50 0.11 0.00 0.00 -0.03 18 1 -0.13 0.26 0.11 0.09 -0.41 -0.11 0.05 -0.06 -0.02 19 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.13 0.00 -0.10 20 1 0.03 0.00 -0.01 0.00 0.01 0.00 -0.07 0.00 -0.04 21 1 0.01 0.00 -0.01 0.00 0.01 0.00 0.03 0.00 0.07 22 8 0.01 -0.02 0.00 0.00 0.00 0.00 -0.14 -0.04 0.11 23 8 0.01 0.02 0.00 0.00 0.00 0.00 -0.14 0.04 0.11 37 38 39 A A A Frequencies -- 1173.5282 1190.3262 1192.2730 Red. masses -- 1.2154 1.0330 1.3285 Frc consts -- 0.9862 0.8624 1.1127 IR Inten -- 4.0178 0.0070 3.4732 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.05 0.06 0.04 2 6 0.00 0.03 -0.03 -0.01 -0.01 0.02 0.00 -0.01 0.00 3 6 0.00 -0.03 -0.03 0.01 -0.01 -0.02 0.00 -0.01 0.00 4 6 -0.01 0.00 0.00 0.00 -0.01 0.00 0.05 0.06 -0.04 5 1 0.07 -0.03 0.00 -0.06 0.03 0.01 0.37 -0.39 -0.20 6 1 0.07 0.03 0.00 0.06 0.03 -0.01 -0.37 -0.39 0.20 7 6 0.00 0.04 0.05 -0.01 0.01 0.00 0.00 0.00 0.00 8 1 0.07 0.61 -0.30 0.05 0.31 -0.16 0.01 0.06 -0.03 9 6 0.00 -0.04 0.05 0.01 0.01 0.00 0.00 0.00 0.00 10 1 0.07 -0.61 -0.30 -0.05 0.31 0.16 -0.01 0.06 0.03 11 1 0.04 -0.04 -0.02 0.30 0.00 -0.49 0.03 -0.01 -0.05 12 1 0.04 0.04 -0.02 -0.30 0.00 0.49 -0.03 -0.01 0.05 13 6 -0.01 -0.06 0.02 -0.02 -0.01 0.00 0.00 0.00 0.00 14 1 0.05 0.05 -0.05 -0.03 -0.06 -0.01 -0.01 -0.01 0.01 15 1 0.00 -0.01 0.00 -0.03 -0.18 0.06 -0.01 0.00 0.00 16 6 -0.01 0.06 0.02 0.02 -0.01 0.00 0.00 0.00 0.00 17 1 0.05 -0.05 -0.05 0.03 -0.06 0.01 0.01 -0.01 -0.01 18 1 0.00 0.01 0.00 0.03 -0.18 -0.06 0.01 0.00 0.00 19 6 0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 0.04 0.00 20 1 0.01 0.00 0.00 0.00 -0.03 0.00 0.00 0.42 0.00 21 1 0.01 0.00 -0.01 0.00 -0.02 0.00 0.00 0.35 0.00 22 8 -0.01 -0.01 0.01 0.00 0.01 0.00 -0.03 -0.05 0.03 23 8 -0.01 0.01 0.01 0.00 0.01 0.00 0.03 -0.05 -0.03 40 41 42 A A A Frequencies -- 1201.4152 1269.9939 1276.9325 Red. masses -- 1.1078 1.1119 1.5428 Frc consts -- 0.9421 1.0567 1.4821 IR Inten -- 1.8942 15.8613 4.4018 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.02 -0.01 0.00 -0.01 0.00 -0.02 0.03 0.02 3 6 0.00 -0.02 -0.01 0.00 -0.01 0.00 -0.02 -0.03 0.02 4 6 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.04 0.00 0.03 0.02 -0.01 0.00 -0.04 0.01 0.00 6 1 0.04 0.00 0.03 -0.02 -0.01 0.00 -0.04 -0.01 0.00 7 6 -0.01 -0.02 0.02 0.00 0.00 0.00 0.01 0.00 -0.01 8 1 -0.02 -0.01 0.01 0.00 0.00 0.00 0.02 0.15 -0.10 9 6 -0.01 0.02 0.02 0.00 0.00 0.00 0.01 0.00 -0.01 10 1 -0.02 0.01 0.01 0.00 0.00 0.00 0.02 -0.15 -0.10 11 1 -0.19 -0.01 0.24 -0.04 -0.01 0.06 -0.18 -0.02 0.20 12 1 -0.19 0.01 0.24 0.04 -0.01 -0.06 -0.18 0.02 0.20 13 6 0.00 0.04 0.00 -0.04 0.04 0.04 0.01 0.15 0.00 14 1 0.19 0.34 -0.17 0.07 -0.21 -0.44 -0.02 -0.30 -0.27 15 1 0.23 0.37 -0.14 0.46 -0.18 0.07 0.24 -0.34 0.14 16 6 0.00 -0.04 0.00 0.04 0.04 -0.04 0.01 -0.15 0.00 17 1 0.19 -0.34 -0.17 -0.07 -0.21 0.44 -0.02 0.30 -0.27 18 1 0.23 -0.37 -0.14 -0.46 -0.18 -0.07 0.24 0.34 0.14 19 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 20 1 0.03 0.00 0.00 0.00 0.00 0.00 0.09 0.00 -0.01 21 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.02 0.00 -0.09 22 8 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1285.3349 1287.3883 1301.8246 Red. masses -- 1.4474 1.1222 1.5248 Frc consts -- 1.4089 1.0958 1.5226 IR Inten -- 39.2527 2.5179 9.8421 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.00 -0.01 0.06 -0.05 -0.04 2 6 0.03 -0.03 -0.02 0.00 0.00 0.00 0.03 -0.01 -0.03 3 6 0.03 0.03 -0.02 0.00 0.00 0.00 -0.03 -0.01 0.03 4 6 0.00 0.00 0.00 0.02 0.00 -0.01 -0.06 -0.05 0.04 5 1 0.01 0.00 0.01 0.04 -0.02 -0.02 -0.11 0.13 0.08 6 1 0.01 0.00 0.01 0.04 0.02 -0.02 0.10 0.13 -0.08 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.01 8 1 -0.02 -0.13 0.08 -0.01 -0.02 0.01 -0.03 -0.19 0.11 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.01 10 1 -0.02 0.13 0.08 -0.01 0.02 0.01 0.03 -0.19 -0.11 11 1 0.15 0.02 -0.17 0.02 0.00 -0.03 0.08 0.00 -0.14 12 1 0.15 -0.02 -0.17 0.02 0.00 -0.03 -0.08 0.00 0.14 13 6 -0.08 -0.09 0.05 0.00 -0.01 0.00 0.00 -0.01 0.00 14 1 0.09 -0.15 -0.40 0.00 0.02 0.03 0.04 0.06 -0.04 15 1 0.45 -0.09 0.01 -0.02 0.02 -0.01 0.06 0.06 -0.03 16 6 -0.08 0.09 0.05 0.00 0.01 0.00 0.00 -0.01 0.00 17 1 0.09 0.15 -0.40 0.00 -0.02 0.03 -0.04 0.06 0.04 18 1 0.45 0.09 0.02 -0.02 -0.02 -0.01 -0.06 0.06 0.03 19 6 0.00 0.00 0.00 -0.07 0.00 0.05 0.00 -0.13 0.00 20 1 -0.01 0.00 0.00 0.71 0.00 -0.07 0.00 0.58 0.00 21 1 0.00 0.00 0.01 0.17 0.00 -0.67 0.00 0.60 0.00 22 8 0.00 0.00 0.00 -0.02 -0.01 0.02 -0.05 0.03 0.03 23 8 0.00 0.00 0.00 -0.02 0.01 0.02 0.05 0.03 -0.03 46 47 48 A A A Frequencies -- 1305.4131 1345.4639 1394.4970 Red. masses -- 1.3635 1.8489 4.6165 Frc consts -- 1.3690 1.9720 5.2893 IR Inten -- 2.3090 17.2325 35.6982 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.02 0.00 0.00 0.00 -0.09 0.30 -0.03 2 6 -0.05 0.02 0.06 0.05 -0.05 -0.05 0.12 0.08 -0.04 3 6 0.05 0.02 -0.06 -0.05 -0.05 0.05 0.12 -0.08 -0.04 4 6 -0.03 -0.02 0.02 0.00 0.00 0.00 -0.09 -0.30 -0.03 5 1 -0.06 0.07 0.04 0.01 -0.01 -0.01 0.42 0.10 0.01 6 1 0.06 0.07 -0.04 -0.01 -0.01 0.01 0.42 -0.10 0.01 7 6 -0.01 -0.06 0.03 0.00 0.03 -0.01 -0.03 -0.18 0.07 8 1 0.06 0.40 -0.23 -0.02 -0.19 0.11 -0.06 -0.03 -0.03 9 6 0.01 -0.06 -0.03 0.00 0.03 0.01 -0.03 0.18 0.07 10 1 -0.06 0.40 0.23 0.02 -0.19 -0.11 -0.06 0.03 -0.03 11 1 -0.20 0.01 0.31 -0.03 -0.03 0.00 -0.09 -0.01 -0.22 12 1 0.20 0.01 -0.31 0.03 -0.03 0.00 -0.09 0.01 -0.22 13 6 0.00 0.03 0.01 0.11 0.11 -0.09 -0.02 0.02 0.00 14 1 -0.08 -0.14 0.08 -0.17 -0.38 0.10 -0.13 -0.18 0.13 15 1 -0.12 -0.14 0.07 -0.15 -0.42 0.15 -0.09 -0.10 0.04 16 6 0.00 0.03 -0.01 -0.11 0.11 0.09 -0.02 -0.02 0.00 17 1 0.08 -0.14 -0.08 0.17 -0.38 -0.10 -0.13 0.18 0.13 18 1 0.12 -0.14 -0.07 0.15 -0.42 -0.15 -0.09 0.10 0.04 19 6 0.00 -0.05 0.00 0.00 0.00 0.00 -0.03 0.00 0.01 20 1 0.00 0.23 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 21 1 0.00 0.24 0.00 0.00 -0.01 0.00 -0.03 0.00 0.03 22 8 -0.02 0.02 0.01 0.00 0.00 0.00 0.02 -0.03 0.00 23 8 0.02 0.02 -0.01 0.00 0.00 0.00 0.02 0.03 0.00 49 50 51 A A A Frequencies -- 1441.5799 1557.3717 1607.2744 Red. masses -- 3.4396 8.7813 7.9800 Frc consts -- 4.2115 12.5485 12.1459 IR Inten -- 1.2784 17.1328 5.9537 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.01 0.36 0.02 0.02 0.01 0.00 2 6 0.12 0.02 -0.20 -0.11 -0.13 0.19 -0.16 -0.15 0.33 3 6 0.12 -0.02 -0.20 -0.11 0.13 0.19 0.16 -0.15 -0.33 4 6 -0.01 -0.01 0.00 0.01 -0.36 0.02 -0.02 0.01 0.00 5 1 0.04 0.00 0.01 0.11 0.09 -0.22 -0.05 -0.01 -0.03 6 1 0.04 0.00 0.01 0.11 -0.09 -0.22 0.05 -0.01 0.04 7 6 -0.04 0.21 0.09 0.06 0.34 -0.18 0.12 0.19 -0.33 8 1 -0.11 -0.20 0.29 0.07 0.05 -0.02 0.03 -0.32 0.05 9 6 -0.04 -0.21 0.09 0.06 -0.34 -0.18 -0.12 0.19 0.33 10 1 -0.11 0.20 0.29 0.07 -0.05 -0.02 -0.03 -0.32 -0.05 11 1 -0.23 -0.06 0.38 -0.05 0.09 0.09 -0.09 -0.14 0.06 12 1 -0.23 0.05 0.38 -0.05 -0.09 0.09 0.09 -0.14 -0.06 13 6 -0.03 0.01 0.03 0.02 -0.02 -0.01 -0.04 0.01 0.04 14 1 -0.06 -0.09 0.06 0.07 0.10 -0.08 -0.03 -0.06 0.06 15 1 -0.14 -0.13 0.07 0.12 0.11 -0.04 -0.16 -0.10 0.04 16 6 -0.03 -0.01 0.03 0.02 0.02 -0.01 0.04 0.01 -0.04 17 1 -0.06 0.09 0.06 0.07 -0.10 -0.08 0.03 -0.05 -0.06 18 1 -0.14 0.13 0.07 0.12 -0.11 -0.04 0.16 -0.10 -0.04 19 6 0.00 0.00 0.00 -0.02 0.00 0.02 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 21 1 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2653.2066 2661.2392 2675.5218 Red. masses -- 1.0785 1.0951 1.0894 Frc consts -- 4.4730 4.5697 4.5945 IR Inten -- 1.5041 25.0309 69.6897 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 12 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 13 6 -0.03 0.00 -0.04 0.00 0.00 0.00 -0.04 0.00 -0.05 14 1 0.48 -0.18 0.16 0.00 0.00 0.00 0.48 -0.19 0.16 15 1 0.00 0.17 0.43 0.00 0.00 0.00 0.00 0.17 0.42 16 6 0.03 0.00 0.04 0.00 0.00 0.00 -0.04 0.00 -0.05 17 1 -0.48 -0.18 -0.16 0.00 0.00 0.00 0.48 0.19 0.17 18 1 0.00 0.17 -0.43 0.00 0.00 0.00 0.00 -0.17 0.42 19 6 0.00 0.00 0.00 -0.05 0.00 -0.07 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.08 0.00 0.77 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.61 0.00 0.15 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 2699.4892 2737.0322 2738.5948 Red. masses -- 1.0403 1.0584 1.0650 Frc consts -- 4.4667 4.6713 4.7060 IR Inten -- 28.9546 1.0333 25.7756 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 0.01 0.02 -0.01 2 6 0.00 0.00 0.00 -0.01 0.03 0.00 0.00 -0.04 0.01 3 6 0.00 0.00 0.00 0.01 0.03 0.00 0.00 -0.04 -0.01 4 6 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.02 0.01 5 1 -0.01 -0.01 0.02 0.04 0.08 -0.08 -0.09 -0.18 0.18 6 1 -0.01 0.01 0.02 -0.04 0.08 0.08 0.09 -0.18 -0.18 7 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 8 1 0.00 0.00 -0.01 -0.03 0.04 0.06 0.06 -0.07 -0.11 9 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 10 1 0.00 0.00 -0.01 0.03 0.04 -0.06 -0.06 -0.07 0.11 11 1 0.00 0.00 0.00 -0.05 -0.32 -0.03 0.07 0.50 0.05 12 1 0.00 0.00 0.00 0.05 -0.32 0.04 -0.08 0.53 -0.06 13 6 0.00 0.00 0.00 0.02 -0.02 -0.02 0.01 -0.02 -0.01 14 1 0.00 0.00 0.00 -0.35 0.13 -0.15 -0.23 0.08 -0.10 15 1 0.00 0.00 0.01 0.03 0.16 0.43 0.02 0.11 0.30 16 6 0.00 0.00 0.00 -0.02 -0.02 0.02 -0.01 -0.02 0.01 17 1 0.00 0.00 0.00 0.35 0.13 0.15 0.17 0.06 0.07 18 1 0.00 0.00 0.01 -0.03 0.16 -0.43 -0.02 0.08 -0.22 19 6 0.05 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.10 0.00 0.63 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.73 0.00 -0.23 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 2738.7416 2742.8093 2748.2415 Red. masses -- 1.0473 1.0707 1.0742 Frc consts -- 4.6281 4.7458 4.7803 IR Inten -- 39.2281 9.6956 204.8642 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 0.02 0.04 -0.03 2 6 0.01 -0.01 0.00 0.00 0.05 -0.01 0.00 0.02 0.00 3 6 0.01 0.02 0.00 0.00 -0.05 -0.01 0.00 0.02 0.00 4 6 0.00 0.00 0.00 0.00 0.01 0.01 -0.02 0.04 0.03 5 1 0.01 0.02 -0.02 0.06 0.13 -0.13 -0.21 -0.43 0.44 6 1 0.00 0.01 0.01 0.07 -0.13 -0.14 0.20 -0.42 -0.43 7 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 8 1 0.00 0.00 0.01 -0.06 0.07 0.11 -0.02 0.02 0.03 9 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 10 1 0.01 0.01 -0.01 -0.06 -0.08 0.11 0.02 0.02 -0.03 11 1 -0.03 -0.20 -0.02 0.09 0.63 0.07 -0.04 -0.28 -0.03 12 1 -0.02 0.13 -0.01 0.09 -0.62 0.07 0.04 -0.29 0.03 13 6 0.03 -0.02 -0.02 0.00 -0.01 -0.01 0.00 0.00 0.00 14 1 -0.37 0.13 -0.16 -0.08 0.03 -0.04 0.02 -0.01 0.01 15 1 0.03 0.17 0.47 0.01 0.04 0.12 0.00 -0.01 -0.03 16 6 0.03 0.02 -0.03 0.00 0.01 -0.01 0.00 0.00 0.00 17 1 -0.40 -0.14 -0.17 -0.08 -0.03 -0.04 -0.02 -0.01 -0.01 18 1 0.04 -0.18 0.51 0.01 -0.04 0.12 0.00 -0.01 0.04 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 2754.8566 2758.5165 2769.1144 Red. masses -- 1.0811 1.0701 1.0780 Frc consts -- 4.8341 4.7975 4.8702 IR Inten -- 198.1606 65.8414 57.0869 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 -0.04 0.00 0.00 0.00 0.00 -0.01 0.01 2 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 3 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 4 6 0.02 -0.04 -0.04 0.00 0.00 0.00 0.00 0.01 0.01 5 1 -0.21 -0.43 0.45 0.01 0.02 -0.02 0.04 0.09 -0.09 6 1 -0.21 0.44 0.45 -0.01 0.02 0.02 0.04 -0.09 -0.09 7 6 0.01 0.00 -0.01 -0.02 0.03 0.04 0.02 -0.02 -0.04 8 1 -0.08 0.09 0.14 0.28 -0.34 -0.52 -0.28 0.33 0.51 9 6 0.01 0.00 -0.01 0.02 0.03 -0.04 0.02 0.02 -0.04 10 1 -0.08 -0.09 0.14 -0.28 -0.34 0.52 -0.28 -0.33 0.50 11 1 0.02 0.15 0.02 -0.02 -0.17 -0.02 -0.03 -0.18 -0.02 12 1 0.02 -0.15 0.02 0.02 -0.17 0.02 -0.03 0.18 -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 0.00 0.00 0.00 0.02 -0.01 0.01 15 1 0.00 0.02 0.04 0.00 0.00 0.00 0.00 -0.01 -0.04 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.02 0.01 0.01 18 1 0.00 -0.02 0.04 0.00 0.00 0.00 0.00 0.01 -0.04 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 21 1 0.03 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 923.910611668.885531815.14922 X 0.99938 0.00002 -0.03514 Y -0.00002 1.00000 -0.00007 Z 0.03514 0.00007 0.99938 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09375 0.05190 0.04772 Rotational constants (GHZ): 1.95337 1.08141 0.99427 1 imaginary frequencies ignored. Zero-point vibrational energy 469022.6 (Joules/Mol) 112.09910 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 110.88 183.00 228.18 262.49 293.45 (Kelvin) 323.35 368.87 517.03 656.44 758.52 769.75 819.97 1000.92 1106.55 1119.61 1134.78 1185.66 1238.50 1240.46 1340.62 1360.44 1379.04 1395.63 1427.84 1435.05 1447.89 1491.69 1501.66 1509.86 1531.87 1570.62 1599.50 1641.21 1642.61 1679.64 1688.44 1712.61 1715.41 1728.57 1827.24 1837.22 1849.31 1852.26 1873.03 1878.20 1935.82 2006.37 2074.11 2240.71 2312.51 3817.37 3828.92 3849.47 3883.96 3937.97 3940.22 3940.43 3946.29 3954.10 3963.62 3968.89 3984.13 Zero-point correction= 0.178641 (Hartree/Particle) Thermal correction to Energy= 0.188159 Thermal correction to Enthalpy= 0.189104 Thermal correction to Gibbs Free Energy= 0.144095 Sum of electronic and zero-point Energies= 0.172488 Sum of electronic and thermal Energies= 0.182006 Sum of electronic and thermal Enthalpies= 0.182950 Sum of electronic and thermal Free Energies= 0.137941 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 118.072 37.657 94.729 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.416 Vibrational 116.294 31.695 24.345 Vibration 1 0.599 1.964 3.964 Vibration 2 0.611 1.926 2.988 Vibration 3 0.621 1.893 2.566 Vibration 4 0.630 1.864 2.303 Vibration 5 0.640 1.834 2.097 Vibration 6 0.649 1.803 1.921 Vibration 7 0.666 1.752 1.686 Vibration 8 0.734 1.556 1.125 Vibration 9 0.814 1.347 0.777 Vibration 10 0.882 1.190 0.593 Vibration 11 0.890 1.173 0.576 Vibration 12 0.926 1.096 0.504 Q Log10(Q) Ln(Q) Total Bot 0.526140D-66 -66.278899 -152.612805 Total V=0 0.776627D+16 15.890212 36.588566 Vib (Bot) 0.119177D-79 -79.923809 -184.031372 Vib (Bot) 1 0.267352D+01 0.427083 0.983395 Vib (Bot) 2 0.160394D+01 0.205189 0.472465 Vib (Bot) 3 0.127528D+01 0.105605 0.243164 Vib (Bot) 4 0.109999D+01 0.041390 0.095304 Vib (Bot) 5 0.976127D+00 -0.010494 -0.024163 Vib (Bot) 6 0.878375D+00 -0.056320 -0.129682 Vib (Bot) 7 0.758953D+00 -0.119785 -0.275815 Vib (Bot) 8 0.510277D+00 -0.292194 -0.672801 Vib (Bot) 9 0.373953D+00 -0.427183 -0.983626 Vib (Bot) 10 0.304148D+00 -0.516915 -1.190241 Vib (Bot) 11 0.297534D+00 -0.526463 -1.212226 Vib (Bot) 12 0.270077D+00 -0.568513 -1.309050 Vib (V=0) 0.175915D+03 2.245302 5.170000 Vib (V=0) 1 0.321987D+01 0.507838 1.169341 Vib (V=0) 2 0.218007D+01 0.338470 0.779357 Vib (V=0) 3 0.186979D+01 0.271794 0.625828 Vib (V=0) 4 0.170830D+01 0.232564 0.535498 Vib (V=0) 5 0.159673D+01 0.203232 0.467960 Vib (V=0) 6 0.151071D+01 0.179182 0.412582 Vib (V=0) 7 0.140885D+01 0.148865 0.342774 Vib (V=0) 8 0.121441D+01 0.084366 0.194259 Vib (V=0) 9 0.112437D+01 0.050910 0.117225 Vib (V=0) 10 0.108524D+01 0.035526 0.081801 Vib (V=0) 11 0.108183D+01 0.034159 0.078654 Vib (V=0) 12 0.106828D+01 0.028685 0.066049 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.598868D+06 5.777331 13.302796 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000896 -0.000025262 -0.000001567 2 6 -0.000008439 -0.000008608 -0.000003936 3 6 0.000004260 0.000010163 -0.000023487 4 6 -0.000010850 0.000024577 0.000012796 5 1 -0.000002446 -0.000000216 -0.000000746 6 1 -0.000003676 0.000000316 -0.000007662 7 6 0.000013018 0.000029662 0.000002336 8 1 -0.000001705 0.000000028 0.000000827 9 6 0.000018053 -0.000035858 0.000014973 10 1 -0.000003068 -0.000000277 0.000001578 11 1 -0.000004003 0.000003474 0.000002746 12 1 -0.000001684 -0.000000037 0.000001295 13 6 -0.000003665 -0.000002769 -0.000000350 14 1 -0.000000476 0.000001857 -0.000002485 15 1 0.000002099 -0.000003484 -0.000000684 16 6 0.000001832 0.000003417 0.000001928 17 1 -0.000000202 -0.000003109 -0.000003118 18 1 0.000002474 0.000002578 -0.000000621 19 6 -0.000001964 0.000002238 0.000004258 20 1 0.000000377 -0.000000142 0.000000301 21 1 -0.000000276 0.000000041 -0.000000498 22 8 -0.000004173 -0.000000294 -0.000002152 23 8 0.000005411 0.000001706 0.000004270 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035858 RMS 0.000008997 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000024053 RMS 0.000003473 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 --- -0.08308 0.00089 0.00187 0.00316 0.00491 Eigenvalues --- 0.00728 0.00934 0.00962 0.01165 0.01357 Eigenvalues --- 0.01614 0.01669 0.01840 0.01920 0.02235 Eigenvalues --- 0.02450 0.02663 0.02708 0.02980 0.03100 Eigenvalues --- 0.03493 0.04362 0.04844 0.04962 0.05100 Eigenvalues --- 0.05179 0.05632 0.05701 0.06459 0.06727 Eigenvalues --- 0.07133 0.07468 0.08532 0.08930 0.09793 Eigenvalues --- 0.10225 0.10382 0.10814 0.12704 0.18945 Eigenvalues --- 0.21060 0.21954 0.22515 0.23479 0.23880 Eigenvalues --- 0.24785 0.25146 0.25176 0.26386 0.26528 Eigenvalues --- 0.26808 0.27564 0.28174 0.29425 0.30625 Eigenvalues --- 0.31881 0.32373 0.33749 0.35916 0.41911 Eigenvalues --- 0.48626 0.50814 0.57490 Eigenvectors required to have negative eigenvalues: R1 R9 D12 R10 D10 1 -0.52507 -0.48965 0.19376 -0.18572 0.18283 D14 D18 R5 D8 R2 1 -0.17283 -0.17269 -0.16277 -0.15860 0.15574 Angle between quadratic step and forces= 78.06 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00021431 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.04648 -0.00001 0.00000 0.00137 0.00137 4.04785 R2 2.64436 0.00002 0.00000 0.00004 0.00004 2.64440 R3 2.02817 0.00000 0.00000 -0.00005 -0.00005 2.02812 R4 2.66739 0.00000 0.00000 -0.00013 -0.00013 2.66726 R5 4.45832 0.00000 0.00000 0.00041 0.00041 4.45873 R6 2.62367 0.00001 0.00000 -0.00007 -0.00007 2.62360 R7 2.05836 0.00000 0.00000 -0.00003 -0.00003 2.05833 R8 2.85373 0.00000 0.00000 -0.00005 -0.00005 2.85367 R9 4.04907 -0.00001 0.00000 -0.00121 -0.00121 4.04785 R10 4.45901 0.00000 0.00000 -0.00028 -0.00028 4.45873 R11 2.62350 0.00002 0.00000 0.00010 0.00010 2.62360 R12 2.05830 0.00000 0.00000 0.00003 0.00003 2.05833 R13 2.85362 0.00000 0.00000 0.00005 0.00005 2.85367 R14 2.02806 0.00001 0.00000 0.00006 0.00006 2.02812 R15 2.66715 0.00000 0.00000 0.00011 0.00011 2.66726 R16 4.40161 0.00000 0.00000 -0.00008 -0.00008 4.40153 R17 2.05225 0.00000 0.00000 0.00002 0.00002 2.05227 R18 2.66067 -0.00002 0.00000 -0.00004 -0.00004 2.66063 R19 2.05228 0.00000 0.00000 -0.00001 -0.00001 2.05227 R20 2.10004 0.00000 0.00000 -0.00001 -0.00001 2.10003 R21 2.08945 0.00000 0.00000 0.00000 0.00000 2.08945 R22 2.91503 0.00000 0.00000 -0.00001 -0.00001 2.91502 R23 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 R24 2.08943 0.00000 0.00000 0.00002 0.00002 2.08945 R25 2.07465 0.00000 0.00000 0.00000 0.00000 2.07465 R26 2.07332 0.00000 0.00000 0.00000 0.00000 2.07332 R27 2.74584 0.00001 0.00000 0.00006 0.00006 2.74589 R28 2.74594 0.00000 0.00000 -0.00005 -0.00005 2.74589 A1 1.88274 0.00000 0.00000 -0.00020 -0.00020 1.88255 A2 1.77894 0.00000 0.00000 -0.00007 -0.00007 1.77887 A3 2.29934 0.00000 0.00000 0.00020 0.00020 2.29954 A4 1.90613 0.00000 0.00000 0.00007 0.00007 1.90620 A5 1.94719 0.00000 0.00000 0.00014 0.00014 1.94733 A6 1.70265 0.00000 0.00000 -0.00038 -0.00038 1.70227 A7 1.71214 0.00000 0.00000 0.00013 0.00013 1.71227 A8 1.66261 0.00000 0.00000 -0.00032 -0.00032 1.66230 A9 2.16504 0.00000 0.00000 -0.00045 -0.00045 2.16459 A10 1.38982 0.00000 0.00000 0.00014 0.00014 1.38996 A11 1.49371 0.00000 0.00000 -0.00023 -0.00023 1.49348 A12 2.09650 0.00000 0.00000 0.00005 0.00005 2.09655 A13 2.09433 0.00000 0.00000 0.00017 0.00017 2.09449 A14 2.01601 0.00000 0.00000 0.00001 0.00001 2.01603 A15 1.70208 0.00000 0.00000 0.00019 0.00019 1.70227 A16 1.71219 0.00000 0.00000 0.00008 0.00008 1.71228 A17 1.66213 0.00000 0.00000 0.00017 0.00017 1.66230 A18 2.16434 0.00000 0.00000 0.00025 0.00025 2.16459 A19 1.38987 0.00000 0.00000 0.00009 0.00009 1.38996 A20 1.49341 0.00000 0.00000 0.00007 0.00007 1.49348 A21 2.09663 0.00000 0.00000 -0.00008 -0.00008 2.09655 A22 2.09455 0.00000 0.00000 -0.00006 -0.00006 2.09450 A23 2.01607 0.00000 0.00000 -0.00005 -0.00005 2.01603 A24 1.88235 0.00000 0.00000 0.00020 0.00020 1.88255 A25 2.29978 0.00000 0.00000 -0.00024 -0.00025 2.29954 A26 1.90627 0.00000 0.00000 -0.00007 -0.00007 1.90620 A27 1.77887 0.00000 0.00000 0.00000 0.00000 1.77887 A28 1.94736 0.00000 0.00000 -0.00004 -0.00004 1.94733 A29 0.96176 0.00000 0.00000 0.00005 0.00005 0.96181 A30 1.77913 0.00000 0.00000 -0.00025 -0.00025 1.77888 A31 2.10993 0.00000 0.00000 -0.00002 -0.00002 2.10991 A32 2.06018 0.00000 0.00000 0.00007 0.00007 2.06025 A33 2.09698 0.00000 0.00000 -0.00002 -0.00002 2.09696 A34 2.06026 0.00000 0.00000 -0.00002 -0.00002 2.06025 A35 2.10992 0.00000 0.00000 -0.00001 -0.00001 2.10991 A36 2.09692 0.00000 0.00000 0.00004 0.00004 2.09696 A37 1.87872 0.00000 0.00000 0.00002 0.00002 1.87874 A38 1.93896 0.00000 0.00000 -0.00002 -0.00002 1.93894 A39 1.96888 0.00000 0.00000 0.00001 0.00001 1.96889 A40 1.83855 0.00000 0.00000 0.00001 0.00001 1.83855 A41 1.90600 0.00000 0.00000 0.00005 0.00005 1.90605 A42 1.92719 0.00000 0.00000 -0.00006 -0.00006 1.92713 A43 1.69718 0.00000 0.00000 0.00002 0.00002 1.69721 A44 1.96886 0.00000 0.00000 0.00003 0.00003 1.96889 A45 1.87870 0.00000 0.00000 0.00004 0.00004 1.87874 A46 1.93899 0.00000 0.00000 -0.00005 -0.00005 1.93894 A47 1.90600 0.00000 0.00000 0.00005 0.00005 1.90605 A48 1.92718 0.00000 0.00000 -0.00005 -0.00005 1.92713 A49 1.83858 0.00000 0.00000 -0.00003 -0.00003 1.83855 A50 2.03079 0.00000 0.00000 0.00000 0.00000 2.03079 A51 1.89745 0.00000 0.00000 -0.00004 -0.00004 1.89741 A52 1.89736 0.00000 0.00000 0.00005 0.00005 1.89741 A53 1.88613 0.00000 0.00000 -0.00002 -0.00002 1.88611 A54 1.88612 0.00000 0.00000 0.00000 0.00000 1.88611 A55 1.85873 0.00000 0.00000 0.00000 0.00000 1.85873 A56 1.86977 0.00000 0.00000 0.00000 0.00000 1.86977 A57 1.86978 0.00000 0.00000 -0.00001 -0.00001 1.86977 D1 -0.99921 0.00000 0.00000 -0.00013 -0.00013 -0.99933 D2 -3.12883 0.00000 0.00000 -0.00012 -0.00012 -3.12894 D3 1.11687 0.00000 0.00000 -0.00009 -0.00009 1.11678 D4 1.00669 0.00000 0.00000 -0.00016 -0.00016 1.00654 D5 -1.12292 0.00000 0.00000 -0.00015 -0.00015 -1.12307 D6 3.12277 0.00000 0.00000 -0.00012 -0.00012 3.12265 D7 -0.00014 0.00000 0.00000 0.00014 0.00014 0.00000 D8 -1.80712 0.00000 0.00000 -0.00053 -0.00053 -1.80765 D9 1.91982 0.00000 0.00000 0.00020 0.00020 1.92002 D10 1.80822 0.00000 0.00000 -0.00057 -0.00057 1.80765 D11 0.00125 0.00000 0.00000 -0.00125 -0.00125 0.00000 D12 -2.55500 0.00000 0.00000 -0.00051 -0.00051 -2.55551 D13 -1.92031 0.00000 0.00000 0.00029 0.00029 -1.92002 D14 2.55590 0.00000 0.00000 -0.00038 -0.00038 2.55552 D15 -0.00035 0.00000 0.00000 0.00035 0.00035 0.00000 D16 -1.89187 0.00000 0.00000 -0.00003 -0.00003 -1.89190 D17 0.09676 0.00000 0.00000 -0.00025 -0.00025 0.09651 D18 2.77792 0.00000 0.00000 0.00045 0.00045 2.77837 D19 -1.81368 0.00000 0.00000 -0.00026 -0.00026 -1.81394 D20 1.13635 0.00000 0.00000 -0.00010 -0.00010 1.13626 D21 -1.71141 0.00000 0.00000 -0.00025 -0.00025 -1.71166 D22 1.23863 0.00000 0.00000 -0.00008 -0.00008 1.23855 D23 0.00075 0.00000 0.00000 -0.00033 -0.00033 0.00043 D24 2.95079 0.00000 0.00000 -0.00016 -0.00016 2.95063 D25 2.71432 0.00000 0.00000 0.00030 0.00030 2.71462 D26 -0.61884 0.00000 0.00000 0.00047 0.00047 -0.61837 D27 -1.18886 0.00000 0.00000 0.00001 0.00001 -1.18885 D28 2.99044 0.00000 0.00000 -0.00010 -0.00010 2.99033 D29 0.98588 0.00000 0.00000 -0.00007 -0.00007 0.98582 D30 -1.63007 0.00000 0.00000 0.00005 0.00005 -1.63001 D31 2.54923 0.00000 0.00000 -0.00006 -0.00006 2.54917 D32 0.54468 0.00000 0.00000 -0.00003 -0.00003 0.54465 D33 0.58901 0.00000 0.00000 -0.00058 -0.00058 0.58842 D34 -1.51488 0.00000 0.00000 -0.00070 -0.00070 -1.51558 D35 2.76375 0.00000 0.00000 -0.00066 -0.00067 2.76309 D36 -2.96172 0.00000 0.00000 0.00002 0.00002 -2.96169 D37 1.21758 0.00000 0.00000 -0.00010 -0.00010 1.21749 D38 -0.78697 0.00000 0.00000 -0.00006 -0.00006 -0.78703 D39 0.99943 0.00000 0.00000 -0.00010 -0.00010 0.99933 D40 -1.00645 0.00000 0.00000 -0.00009 -0.00009 -1.00654 D41 3.12905 0.00000 0.00000 -0.00011 -0.00011 3.12894 D42 1.12317 0.00000 0.00000 -0.00010 -0.00010 1.12307 D43 -1.11668 0.00000 0.00000 -0.00011 -0.00011 -1.11678 D44 -3.12255 0.00000 0.00000 -0.00010 -0.00010 -3.12265 D45 2.44019 0.00000 0.00000 -0.00002 -0.00002 2.44017 D46 -1.75768 0.00000 0.00000 -0.00001 -0.00001 -1.75768 D47 0.28364 0.00000 0.00000 -0.00009 -0.00009 0.28356 D48 -1.13606 0.00000 0.00000 -0.00020 -0.00020 -1.13626 D49 1.81407 0.00000 0.00000 -0.00013 -0.00013 1.81394 D50 -1.23839 0.00000 0.00000 -0.00015 -0.00015 -1.23855 D51 1.71174 0.00000 0.00000 -0.00008 -0.00008 1.71166 D52 -2.95024 0.00000 0.00000 -0.00039 -0.00039 -2.95063 D53 -0.00011 0.00000 0.00000 -0.00032 -0.00032 -0.00043 D54 0.61826 0.00000 0.00000 0.00010 0.00010 0.61837 D55 -2.71479 0.00000 0.00000 0.00017 0.00017 -2.71462 D56 -2.99048 0.00000 0.00000 0.00015 0.00015 -2.99033 D57 -0.98597 0.00000 0.00000 0.00015 0.00015 -0.98582 D58 1.18877 0.00000 0.00000 0.00007 0.00007 1.18885 D59 -2.54934 0.00000 0.00000 0.00017 0.00017 -2.54917 D60 -0.54483 0.00000 0.00000 0.00018 0.00018 -0.54465 D61 1.62992 0.00000 0.00000 0.00010 0.00010 1.63001 D62 1.51575 0.00000 0.00000 -0.00017 -0.00017 1.51558 D63 -2.76293 0.00000 0.00000 -0.00016 -0.00016 -2.76308 D64 -0.58818 0.00000 0.00000 -0.00024 -0.00024 -0.58842 D65 -1.21780 0.00000 0.00000 0.00031 0.00031 -1.21749 D66 0.78671 0.00000 0.00000 0.00032 0.00032 0.78703 D67 2.96145 0.00000 0.00000 0.00024 0.00024 2.96169 D68 1.22333 0.00000 0.00000 0.00069 0.00069 1.22402 D69 -2.51385 0.00000 0.00000 -0.00007 -0.00007 -2.51392 D70 -0.09620 0.00000 0.00000 -0.00030 -0.00030 -0.09651 D71 1.89201 0.00000 0.00000 -0.00011 -0.00011 1.89190 D72 -2.77872 0.00000 0.00000 0.00035 0.00035 -2.77837 D73 -0.39426 0.00000 0.00000 0.00011 0.00011 -0.39415 D74 0.44077 0.00000 0.00000 -0.00029 -0.00029 0.44048 D75 0.00024 0.00000 0.00000 -0.00024 -0.00024 0.00000 D76 -2.95137 0.00000 0.00000 -0.00030 -0.00030 -2.95167 D77 2.95175 0.00000 0.00000 -0.00008 -0.00008 2.95167 D78 0.00014 0.00000 0.00000 -0.00014 -0.00014 0.00000 D79 0.55585 0.00000 0.00000 -0.00020 -0.00020 0.55565 D80 2.58523 0.00000 0.00000 -0.00019 -0.00019 2.58504 D81 -1.64225 0.00000 0.00000 -0.00016 -0.00016 -1.64241 D82 -0.00046 0.00000 0.00000 0.00046 0.00046 0.00000 D83 2.08773 0.00000 0.00000 0.00057 0.00057 2.08831 D84 -2.18165 0.00000 0.00000 0.00054 0.00054 -2.18111 D85 -2.08871 0.00000 0.00000 0.00041 0.00041 -2.08831 D86 -0.00052 0.00000 0.00000 0.00052 0.00052 0.00000 D87 2.01329 0.00000 0.00000 0.00048 0.00048 2.01377 D88 2.18070 0.00000 0.00000 0.00041 0.00041 2.18111 D89 -2.01429 0.00000 0.00000 0.00052 0.00052 -2.01377 D90 -0.00048 0.00000 0.00000 0.00048 0.00048 0.00000 D91 1.88885 0.00000 0.00000 0.00011 0.00011 1.88896 D92 -2.17559 0.00000 0.00000 0.00007 0.00007 -2.17551 D93 -0.15272 0.00000 0.00000 0.00006 0.00006 -0.15266 D94 -1.88912 0.00000 0.00000 0.00016 0.00016 -1.88896 D95 2.17539 0.00000 0.00000 0.00012 0.00012 2.17551 D96 0.15252 0.00000 0.00000 0.00014 0.00014 0.15266 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001012 0.001800 YES RMS Displacement 0.000214 0.001200 YES Predicted change in Energy=-1.812245D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1413 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3993 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0733 -DE/DX = 0.0 ! ! R4 R(1,22) 1.4115 -DE/DX = 0.0 ! ! R5 R(2,5) 2.3592 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3884 -DE/DX = 0.0 ! ! R7 R(2,12) 1.0892 -DE/DX = 0.0 ! ! R8 R(2,16) 1.5101 -DE/DX = 0.0 ! ! R9 R(3,4) 2.1427 -DE/DX = 0.0 ! ! R10 R(3,6) 2.3596 -DE/DX = 0.0 ! ! R11 R(3,9) 1.3883 -DE/DX = 0.0 ! ! R12 R(3,11) 1.0892 -DE/DX = 0.0 ! ! R13 R(3,13) 1.5101 -DE/DX = 0.0 ! ! R14 R(4,6) 1.0732 -DE/DX = 0.0 ! ! R15 R(4,23) 1.4114 -DE/DX = 0.0 ! ! R16 R(6,15) 2.3292 -DE/DX = 0.0 ! ! R17 R(7,8) 1.086 -DE/DX = 0.0 ! ! R18 R(7,9) 1.408 -DE/DX = 0.0 ! ! R19 R(9,10) 1.086 -DE/DX = 0.0 ! ! R20 R(13,14) 1.1113 -DE/DX = 0.0 ! ! R21 R(13,15) 1.1057 -DE/DX = 0.0 ! ! R22 R(13,16) 1.5426 -DE/DX = 0.0 ! ! R23 R(16,17) 1.1113 -DE/DX = 0.0 ! ! R24 R(16,18) 1.1057 -DE/DX = 0.0 ! ! R25 R(19,20) 1.0979 -DE/DX = 0.0 ! ! R26 R(19,21) 1.0972 -DE/DX = 0.0 ! ! R27 R(19,22) 1.453 -DE/DX = 0.0 ! ! R28 R(19,23) 1.4531 -DE/DX = 0.0 ! ! A1 A(2,1,4) 107.8731 -DE/DX = 0.0 ! ! A2 A(2,1,22) 101.9257 -DE/DX = 0.0 ! ! A3 A(4,1,5) 131.7424 -DE/DX = 0.0 ! ! A4 A(4,1,22) 109.2131 -DE/DX = 0.0 ! ! A5 A(5,1,22) 111.5658 -DE/DX = 0.0 ! ! A6 A(1,2,7) 97.5544 -DE/DX = 0.0 ! ! A7 A(1,2,12) 98.0984 -DE/DX = 0.0 ! ! A8 A(1,2,16) 95.2607 -DE/DX = 0.0 ! ! A9 A(5,2,7) 124.0478 -DE/DX = 0.0 ! ! A10 A(5,2,12) 79.6311 -DE/DX = 0.0 ! ! A11 A(5,2,16) 85.5835 -DE/DX = 0.0 ! ! A12 A(7,2,12) 120.1207 -DE/DX = 0.0 ! ! A13 A(7,2,16) 119.9961 -DE/DX = 0.0 ! ! A14 A(12,2,16) 115.509 -DE/DX = 0.0 ! ! A15 A(4,3,9) 97.5221 -DE/DX = 0.0 ! ! A16 A(4,3,11) 98.1015 -DE/DX = 0.0 ! ! A17 A(4,3,13) 95.2328 -DE/DX = 0.0 ! ! A18 A(6,3,9) 124.0074 -DE/DX = 0.0 ! ! A19 A(6,3,11) 79.6338 -DE/DX = 0.0 ! ! A20 A(6,3,13) 85.5662 -DE/DX = 0.0 ! ! A21 A(9,3,11) 120.128 -DE/DX = 0.0 ! ! A22 A(9,3,13) 120.0091 -DE/DX = 0.0 ! ! A23 A(11,3,13) 115.5125 -DE/DX = 0.0 ! ! A24 A(1,4,3) 107.8506 -DE/DX = 0.0 ! ! A25 A(1,4,6) 131.7677 -DE/DX = 0.0 ! ! A26 A(1,4,23) 109.2213 -DE/DX = 0.0 ! ! A27 A(3,4,23) 101.9216 -DE/DX = 0.0 ! ! A28 A(6,4,23) 111.5758 -DE/DX = 0.0 ! ! A29 A(3,6,15) 55.1047 -DE/DX = 0.0 ! ! A30 A(4,6,15) 101.9367 -DE/DX = 0.0 ! ! A31 A(2,7,8) 120.8901 -DE/DX = 0.0 ! ! A32 A(2,7,9) 118.0394 -DE/DX = 0.0 ! ! A33 A(8,7,9) 120.1482 -DE/DX = 0.0 ! ! A34 A(3,9,7) 118.0443 -DE/DX = 0.0 ! ! A35 A(3,9,10) 120.8897 -DE/DX = 0.0 ! ! A36 A(7,9,10) 120.1447 -DE/DX = 0.0 ! ! A37 A(3,13,14) 107.6429 -DE/DX = 0.0 ! ! A38 A(3,13,15) 111.0941 -DE/DX = 0.0 ! ! A39 A(3,13,16) 112.8088 -DE/DX = 0.0 ! ! A40 A(14,13,15) 105.3409 -DE/DX = 0.0 ! ! A41 A(14,13,16) 109.206 -DE/DX = 0.0 ! ! A42 A(15,13,16) 110.4196 -DE/DX = 0.0 ! ! A43 A(6,15,13) 97.2415 -DE/DX = 0.0 ! ! A44 A(2,16,13) 112.8073 -DE/DX = 0.0 ! ! A45 A(2,16,17) 107.6413 -DE/DX = 0.0 ! ! A46 A(2,16,18) 111.0959 -DE/DX = 0.0 ! ! A47 A(13,16,17) 109.2056 -DE/DX = 0.0 ! ! A48 A(13,16,18) 110.4194 -DE/DX = 0.0 ! ! A49 A(17,16,18) 105.3429 -DE/DX = 0.0 ! ! A50 A(20,19,21) 116.3555 -DE/DX = 0.0 ! ! A51 A(20,19,22) 108.7159 -DE/DX = 0.0 ! ! A52 A(20,19,23) 108.7107 -DE/DX = 0.0 ! ! A53 A(21,19,22) 108.0673 -DE/DX = 0.0 ! ! A54 A(21,19,23) 108.0666 -DE/DX = 0.0 ! ! A55 A(22,19,23) 106.4973 -DE/DX = 0.0 ! ! A56 A(1,22,19) 107.1301 -DE/DX = 0.0 ! ! A57 A(4,23,19) 107.1306 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -57.2504 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -179.2685 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 63.9922 -DE/DX = 0.0 ! ! D4 D(22,1,2,7) 57.6793 -DE/DX = 0.0 ! ! D5 D(22,1,2,12) -64.3389 -DE/DX = 0.0 ! ! D6 D(22,1,2,16) 178.9218 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.008 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) -103.5401 -DE/DX = 0.0 ! ! D9 D(2,1,4,23) 109.9976 -DE/DX = 0.0 ! ! D10 D(5,1,4,3) 103.6036 -DE/DX = 0.0 ! ! D11 D(5,1,4,6) 0.0715 -DE/DX = 0.0 ! ! D12 D(5,1,4,23) -146.3908 -DE/DX = 0.0 ! ! D13 D(22,1,4,3) -110.0257 -DE/DX = 0.0 ! ! D14 D(22,1,4,6) 146.4423 -DE/DX = 0.0 ! ! D15 D(22,1,4,23) -0.02 -DE/DX = 0.0 ! ! D16 D(2,1,22,19) -108.3963 -DE/DX = 0.0 ! ! D17 D(4,1,22,19) 5.5441 -DE/DX = 0.0 ! ! D18 D(5,1,22,19) 159.1634 -DE/DX = 0.0 ! ! D19 D(1,2,7,8) -103.9162 -DE/DX = 0.0 ! ! D20 D(1,2,7,9) 65.1083 -DE/DX = 0.0 ! ! D21 D(5,2,7,8) -98.0565 -DE/DX = 0.0 ! ! D22 D(5,2,7,9) 70.968 -DE/DX = 0.0 ! ! D23 D(12,2,7,8) 0.0431 -DE/DX = 0.0 ! ! D24 D(12,2,7,9) 169.0676 -DE/DX = 0.0 ! ! D25 D(16,2,7,8) 155.5188 -DE/DX = 0.0 ! ! D26 D(16,2,7,9) -35.4566 -DE/DX = 0.0 ! ! D27 D(1,2,16,13) -68.1167 -DE/DX = 0.0 ! ! D28 D(1,2,16,17) 171.3394 -DE/DX = 0.0 ! ! D29 D(1,2,16,18) 56.487 -DE/DX = 0.0 ! ! D30 D(5,2,16,13) -93.3959 -DE/DX = 0.0 ! ! D31 D(5,2,16,17) 146.0602 -DE/DX = 0.0 ! ! D32 D(5,2,16,18) 31.2077 -DE/DX = 0.0 ! ! D33 D(7,2,16,13) 33.7476 -DE/DX = 0.0 ! ! D34 D(7,2,16,17) -86.7963 -DE/DX = 0.0 ! ! D35 D(7,2,16,18) 158.3512 -DE/DX = 0.0 ! ! D36 D(12,2,16,13) -169.6938 -DE/DX = 0.0 ! ! D37 D(12,2,16,17) 69.7623 -DE/DX = 0.0 ! ! D38 D(12,2,16,18) -45.0901 -DE/DX = 0.0 ! ! D39 D(9,3,4,1) 57.2631 -DE/DX = 0.0 ! ! D40 D(9,3,4,23) -57.6652 -DE/DX = 0.0 ! ! D41 D(11,3,4,1) 179.2815 -DE/DX = 0.0 ! ! D42 D(11,3,4,23) 64.3532 -DE/DX = 0.0 ! ! D43 D(13,3,4,1) -63.9808 -DE/DX = 0.0 ! ! D44 D(13,3,4,23) -178.9091 -DE/DX = 0.0 ! ! D45 D(9,3,6,15) 139.8124 -DE/DX = 0.0 ! ! D46 D(11,3,6,15) -100.7074 -DE/DX = 0.0 ! ! D47 D(13,3,6,15) 16.2516 -DE/DX = 0.0 ! ! D48 D(4,3,9,7) -65.0915 -DE/DX = 0.0 ! ! D49 D(4,3,9,10) 103.9385 -DE/DX = 0.0 ! ! D50 D(6,3,9,7) -70.9548 -DE/DX = 0.0 ! ! D51 D(6,3,9,10) 98.0753 -DE/DX = 0.0 ! ! D52 D(11,3,9,7) -169.0362 -DE/DX = 0.0 ! ! D53 D(11,3,9,10) -0.0061 -DE/DX = 0.0 ! ! D54 D(13,3,9,7) 35.4239 -DE/DX = 0.0 ! ! D55 D(13,3,9,10) -155.5461 -DE/DX = 0.0 ! ! D56 D(4,3,13,14) -171.3419 -DE/DX = 0.0 ! ! D57 D(4,3,13,15) -56.4919 -DE/DX = 0.0 ! ! D58 D(4,3,13,16) 68.1117 -DE/DX = 0.0 ! ! D59 D(6,3,13,14) -146.0663 -DE/DX = 0.0 ! ! D60 D(6,3,13,15) -31.2163 -DE/DX = 0.0 ! ! D61 D(6,3,13,16) 93.3874 -DE/DX = 0.0 ! ! D62 D(9,3,13,14) 86.846 -DE/DX = 0.0 ! ! D63 D(9,3,13,15) -158.3041 -DE/DX = 0.0 ! ! D64 D(9,3,13,16) -33.7004 -DE/DX = 0.0 ! ! D65 D(11,3,13,14) -69.7748 -DE/DX = 0.0 ! ! D66 D(11,3,13,15) 45.0752 -DE/DX = 0.0 ! ! D67 D(11,3,13,16) 169.6788 -DE/DX = 0.0 ! ! D68 D(1,4,6,15) 70.0917 -DE/DX = 0.0 ! ! D69 D(23,4,6,15) -144.0329 -DE/DX = 0.0 ! ! D70 D(1,4,23,19) -5.5121 -DE/DX = 0.0 ! ! D71 D(3,4,23,19) 108.4041 -DE/DX = 0.0 ! ! D72 D(6,4,23,19) -159.209 -DE/DX = 0.0 ! ! D73 D(3,6,15,13) -22.5896 -DE/DX = 0.0 ! ! D74 D(4,6,15,13) 25.2541 -DE/DX = 0.0 ! ! D75 D(2,7,9,3) 0.0138 -DE/DX = 0.0 ! ! D76 D(2,7,9,10) -169.101 -DE/DX = 0.0 ! ! D77 D(8,7,9,3) 169.1228 -DE/DX = 0.0 ! ! D78 D(8,7,9,10) 0.008 -DE/DX = 0.0 ! ! D79 D(3,13,15,6) 31.8479 -DE/DX = 0.0 ! ! D80 D(14,13,15,6) 148.1228 -DE/DX = 0.0 ! ! D81 D(16,13,15,6) -94.0942 -DE/DX = 0.0 ! ! D82 D(3,13,16,2) -0.0265 -DE/DX = 0.0 ! ! D83 D(3,13,16,17) 119.6182 -DE/DX = 0.0 ! ! D84 D(3,13,16,18) -124.9993 -DE/DX = 0.0 ! ! D85 D(14,13,16,2) -119.6745 -DE/DX = 0.0 ! ! D86 D(14,13,16,17) -0.0297 -DE/DX = 0.0 ! ! D87 D(14,13,16,18) 115.3528 -DE/DX = 0.0 ! ! D88 D(15,13,16,2) 124.9451 -DE/DX = 0.0 ! ! D89 D(15,13,16,17) -115.4101 -DE/DX = 0.0 ! ! D90 D(15,13,16,18) -0.0276 -DE/DX = 0.0 ! ! D91 D(20,19,22,1) 108.2231 -DE/DX = 0.0 ! ! D92 D(21,19,22,1) -124.6519 -DE/DX = 0.0 ! ! D93 D(23,19,22,1) -8.7504 -DE/DX = 0.0 ! ! D94 D(20,19,23,4) -108.2384 -DE/DX = 0.0 ! ! D95 D(21,19,23,4) 124.6407 -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 Feb 06 19:05:58 2018.