Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10264. 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=\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - exo\TS_berny_e ndo_pm6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprint integral= grid=ultrafine pop=full ---------------------------------------------------------------------- 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 0.57716 0.68463 1.45104 C 0.60529 -0.75091 1.42512 C 1.05951 -1.37475 0.30092 C 2.0944 -0.73928 -0.59256 C 2.0693 0.80191 -0.5587 C 0.99842 1.36359 0.34395 H 0.92074 -2.44645 0.16113 H 0.09522 -1.29701 2.21383 H 0.04943 1.18279 2.2591 H 3.09037 -1.09509 -0.24877 H 1.99976 -1.10229 -1.63307 H 3.04638 1.17401 -0.17972 H 1.98181 1.20715 -1.58388 H 0.82666 2.4361 0.24884 C -2.41779 -0.01929 0.31944 C -0.64363 -0.66882 -0.99185 C -0.6468 0.70413 -0.95926 H -2.27348 -0.04007 1.40742 H -0.22565 -1.40807 -1.64297 H -0.25602 1.46935 -1.59933 H -3.45627 -0.02022 -0.03455 O -1.7573 1.1605 -0.21521 O -1.73945 -1.16893 -0.25937 Add virtual bond connecting atoms C16 and C3 Dist= 4.26D+00. Add virtual bond connecting atoms C17 and C6 Dist= 4.16D+00. Add virtual bond connecting atoms H19 and C3 Dist= 4.40D+00. Add virtual bond connecting atoms H19 and H11 Dist= 4.24D+00. Add virtual bond connecting atoms H20 and C6 Dist= 4.38D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.436 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3653 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.0861 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3636 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0865 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5077 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0897 calculate D2E/DX2 analytically ! ! R8 R(3,16) 2.2517 calculate D2E/DX2 analytically ! ! R9 R(3,19) 2.3305 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.5418 calculate D2E/DX2 analytically ! ! R11 R(4,10) 1.1121 calculate D2E/DX2 analytically ! ! R12 R(4,11) 1.1061 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.509 calculate D2E/DX2 analytically ! ! R14 R(5,12) 1.1121 calculate D2E/DX2 analytically ! ! R15 R(5,13) 1.1058 calculate D2E/DX2 analytically ! ! R16 R(6,14) 1.0903 calculate D2E/DX2 analytically ! ! R17 R(6,17) 2.2 calculate D2E/DX2 analytically ! ! R18 R(6,20) 2.3154 calculate D2E/DX2 analytically ! ! R19 R(11,19) 2.2463 calculate D2E/DX2 analytically ! ! R20 R(15,18) 1.0977 calculate D2E/DX2 analytically ! ! R21 R(15,21) 1.0972 calculate D2E/DX2 analytically ! ! R22 R(15,22) 1.454 calculate D2E/DX2 analytically ! ! R23 R(15,23) 1.4549 calculate D2E/DX2 analytically ! ! R24 R(16,17) 1.3733 calculate D2E/DX2 analytically ! ! R25 R(16,19) 1.0701 calculate D2E/DX2 analytically ! ! R26 R(16,23) 1.4098 calculate D2E/DX2 analytically ! ! R27 R(17,20) 1.0714 calculate D2E/DX2 analytically ! ! R28 R(17,22) 1.4125 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.4527 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 118.7801 calculate D2E/DX2 analytically ! ! A3 A(6,1,9) 121.6758 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.6037 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 118.6956 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.6628 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.628 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 120.8847 calculate D2E/DX2 analytically ! ! A9 A(2,3,16) 94.4708 calculate D2E/DX2 analytically ! ! A10 A(2,3,19) 120.6983 calculate D2E/DX2 analytically ! ! A11 A(4,3,7) 115.2099 calculate D2E/DX2 analytically ! ! A12 A(4,3,16) 92.6828 calculate D2E/DX2 analytically ! ! A13 A(4,3,19) 83.6988 calculate D2E/DX2 analytically ! ! A14 A(7,3,16) 97.9533 calculate D2E/DX2 analytically ! ! A15 A(7,3,19) 78.9721 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 113.3994 calculate D2E/DX2 analytically ! ! A17 A(3,4,10) 107.2584 calculate D2E/DX2 analytically ! ! A18 A(3,4,11) 111.1263 calculate D2E/DX2 analytically ! ! A19 A(5,4,10) 109.1244 calculate D2E/DX2 analytically ! ! A20 A(5,4,11) 110.3251 calculate D2E/DX2 analytically ! ! A21 A(10,4,11) 105.2144 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 113.3768 calculate D2E/DX2 analytically ! ! A23 A(4,5,12) 109.1261 calculate D2E/DX2 analytically ! ! A24 A(4,5,13) 110.3193 calculate D2E/DX2 analytically ! ! A25 A(6,5,12) 107.1645 calculate D2E/DX2 analytically ! ! A26 A(6,5,13) 111.2233 calculate D2E/DX2 analytically ! ! A27 A(12,5,13) 105.2371 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 121.259 calculate D2E/DX2 analytically ! ! A29 A(1,6,14) 120.7494 calculate D2E/DX2 analytically ! ! A30 A(1,6,17) 95.7698 calculate D2E/DX2 analytically ! ! A31 A(1,6,20) 122.4184 calculate D2E/DX2 analytically ! ! A32 A(5,6,14) 115.1984 calculate D2E/DX2 analytically ! ! A33 A(5,6,17) 93.7148 calculate D2E/DX2 analytically ! ! A34 A(5,6,20) 84.2288 calculate D2E/DX2 analytically ! ! A35 A(14,6,17) 97.2029 calculate D2E/DX2 analytically ! ! A36 A(14,6,20) 78.2593 calculate D2E/DX2 analytically ! ! A37 A(4,11,19) 97.6767 calculate D2E/DX2 analytically ! ! A38 A(18,15,21) 116.3723 calculate D2E/DX2 analytically ! ! A39 A(18,15,22) 108.6693 calculate D2E/DX2 analytically ! ! A40 A(18,15,23) 108.5452 calculate D2E/DX2 analytically ! ! A41 A(21,15,22) 108.1813 calculate D2E/DX2 analytically ! ! A42 A(21,15,23) 108.1955 calculate D2E/DX2 analytically ! ! A43 A(22,15,23) 106.4444 calculate D2E/DX2 analytically ! ! A44 A(3,16,17) 107.5503 calculate D2E/DX2 analytically ! ! A45 A(3,16,23) 100.2778 calculate D2E/DX2 analytically ! ! A46 A(17,16,19) 134.9064 calculate D2E/DX2 analytically ! ! A47 A(17,16,23) 109.9085 calculate D2E/DX2 analytically ! ! A48 A(19,16,23) 112.0049 calculate D2E/DX2 analytically ! ! A49 A(6,17,16) 108.1793 calculate D2E/DX2 analytically ! ! A50 A(6,17,22) 100.3146 calculate D2E/DX2 analytically ! ! A51 A(16,17,20) 134.3458 calculate D2E/DX2 analytically ! ! A52 A(16,17,22) 109.7138 calculate D2E/DX2 analytically ! ! A53 A(20,17,22) 111.7578 calculate D2E/DX2 analytically ! ! A54 A(3,19,11) 56.5009 calculate D2E/DX2 analytically ! ! A55 A(11,19,16) 106.8723 calculate D2E/DX2 analytically ! ! A56 A(15,22,17) 106.7791 calculate D2E/DX2 analytically ! ! A57 A(15,23,16) 106.7857 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.4429 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -168.1051 calculate D2E/DX2 analytically ! ! D3 D(9,1,2,3) 168.7051 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,8) 0.1572 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -31.0317 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,14) 168.8043 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,17) 66.8724 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,20) 73.2185 calculate D2E/DX2 analytically ! ! D9 D(9,1,6,5) 161.0621 calculate D2E/DX2 analytically ! ! D10 D(9,1,6,14) 0.8982 calculate D2E/DX2 analytically ! ! D11 D(9,1,6,17) -101.0338 calculate D2E/DX2 analytically ! ! D12 D(9,1,6,20) -94.6876 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,4) 29.8684 calculate D2E/DX2 analytically ! ! D14 D(1,2,3,7) -168.0942 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,16) -66.0605 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,19) -72.5911 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) -161.9389 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,7) 0.0986 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,16) 102.1322 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,19) 95.6016 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,5) -28.1322 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,10) 92.4147 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,11) -153.0882 calculate D2E/DX2 analytically ! ! D24 D(7,3,4,5) 168.8771 calculate D2E/DX2 analytically ! ! D25 D(7,3,4,10) -70.5759 calculate D2E/DX2 analytically ! ! D26 D(7,3,4,11) 43.9212 calculate D2E/DX2 analytically ! ! D27 D(16,3,4,5) 68.7892 calculate D2E/DX2 analytically ! ! D28 D(16,3,4,10) -170.6639 calculate D2E/DX2 analytically ! ! D29 D(16,3,4,11) -56.1668 calculate D2E/DX2 analytically ! ! D30 D(19,3,4,5) 94.2259 calculate D2E/DX2 analytically ! ! D31 D(19,3,4,10) -145.2272 calculate D2E/DX2 analytically ! ! D32 D(19,3,4,11) -30.7301 calculate D2E/DX2 analytically ! ! D33 D(2,3,16,17) 58.1777 calculate D2E/DX2 analytically ! ! D34 D(2,3,16,23) -56.6768 calculate D2E/DX2 analytically ! ! D35 D(4,3,16,17) -63.8442 calculate D2E/DX2 analytically ! ! D36 D(4,3,16,23) -178.6987 calculate D2E/DX2 analytically ! ! D37 D(7,3,16,17) -179.7625 calculate D2E/DX2 analytically ! ! D38 D(7,3,16,23) 65.3829 calculate D2E/DX2 analytically ! ! D39 D(2,3,19,11) 139.5772 calculate D2E/DX2 analytically ! ! D40 D(4,3,19,11) 16.3465 calculate D2E/DX2 analytically ! ! D41 D(7,3,19,11) -100.9184 calculate D2E/DX2 analytically ! ! D42 D(3,4,5,6) -0.9824 calculate D2E/DX2 analytically ! ! D43 D(3,4,5,12) 118.3709 calculate D2E/DX2 analytically ! ! D44 D(3,4,5,13) -126.4758 calculate D2E/DX2 analytically ! ! D45 D(10,4,5,6) -120.4679 calculate D2E/DX2 analytically ! ! D46 D(10,4,5,12) -1.1145 calculate D2E/DX2 analytically ! ! D47 D(10,4,5,13) 114.0388 calculate D2E/DX2 analytically ! ! D48 D(11,4,5,6) 124.4038 calculate D2E/DX2 analytically ! ! D49 D(11,4,5,12) -116.2428 calculate D2E/DX2 analytically ! ! D50 D(11,4,5,13) -1.0895 calculate D2E/DX2 analytically ! ! D51 D(3,4,11,19) 32.1211 calculate D2E/DX2 analytically ! ! D52 D(5,4,11,19) -94.5448 calculate D2E/DX2 analytically ! ! D53 D(10,4,11,19) 147.8872 calculate D2E/DX2 analytically ! ! D54 D(4,5,6,1) 29.909 calculate D2E/DX2 analytically ! ! D55 D(4,5,6,14) -168.8927 calculate D2E/DX2 analytically ! ! D56 D(4,5,6,17) -69.1391 calculate D2E/DX2 analytically ! ! D57 D(4,5,6,20) -94.7704 calculate D2E/DX2 analytically ! ! D58 D(12,5,6,1) -90.5619 calculate D2E/DX2 analytically ! ! D59 D(12,5,6,14) 70.6364 calculate D2E/DX2 analytically ! ! D60 D(12,5,6,17) 170.39 calculate D2E/DX2 analytically ! ! D61 D(12,5,6,20) 144.7588 calculate D2E/DX2 analytically ! ! D62 D(13,5,6,1) 154.9172 calculate D2E/DX2 analytically ! ! D63 D(13,5,6,14) -43.8845 calculate D2E/DX2 analytically ! ! D64 D(13,5,6,17) 55.8691 calculate D2E/DX2 analytically ! ! D65 D(13,5,6,20) 30.2378 calculate D2E/DX2 analytically ! ! D66 D(1,6,17,16) -57.4521 calculate D2E/DX2 analytically ! ! D67 D(1,6,17,22) 57.4229 calculate D2E/DX2 analytically ! ! D68 D(5,6,17,16) 64.4998 calculate D2E/DX2 analytically ! ! D69 D(5,6,17,22) 179.3749 calculate D2E/DX2 analytically ! ! D70 D(14,6,17,16) -179.5079 calculate D2E/DX2 analytically ! ! D71 D(14,6,17,22) -64.6329 calculate D2E/DX2 analytically ! ! D72 D(4,11,19,3) -22.6295 calculate D2E/DX2 analytically ! ! D73 D(4,11,19,16) 31.9774 calculate D2E/DX2 analytically ! ! D74 D(18,15,22,17) 110.6735 calculate D2E/DX2 analytically ! ! D75 D(21,15,22,17) -122.135 calculate D2E/DX2 analytically ! ! D76 D(23,15,22,17) -6.0551 calculate D2E/DX2 analytically ! ! D77 D(18,15,23,16) -111.1598 calculate D2E/DX2 analytically ! ! D78 D(21,15,23,16) 121.722 calculate D2E/DX2 analytically ! ! D79 D(22,15,23,16) 5.6516 calculate D2E/DX2 analytically ! ! D80 D(3,16,17,6) -0.4384 calculate D2E/DX2 analytically ! ! D81 D(3,16,17,20) 96.7585 calculate D2E/DX2 analytically ! ! D82 D(3,16,17,22) -108.972 calculate D2E/DX2 analytically ! ! D83 D(19,16,17,6) -94.7016 calculate D2E/DX2 analytically ! ! D84 D(19,16,17,20) 2.4952 calculate D2E/DX2 analytically ! ! D85 D(19,16,17,22) 156.7648 calculate D2E/DX2 analytically ! ! D86 D(23,16,17,6) 107.8359 calculate D2E/DX2 analytically ! ! D87 D(23,16,17,20) -154.9673 calculate D2E/DX2 analytically ! ! D88 D(23,16,17,22) -0.6977 calculate D2E/DX2 analytically ! ! D89 D(17,16,19,11) 60.0094 calculate D2E/DX2 analytically ! ! D90 D(23,16,19,11) -142.8641 calculate D2E/DX2 analytically ! ! D91 D(3,16,23,15) 109.8862 calculate D2E/DX2 analytically ! ! D92 D(17,16,23,15) -3.1686 calculate D2E/DX2 analytically ! ! D93 D(19,16,23,15) -166.143 calculate D2E/DX2 analytically ! ! D94 D(6,17,22,15) -109.4354 calculate D2E/DX2 analytically ! ! D95 D(16,17,22,15) 4.2725 calculate D2E/DX2 analytically ! ! D96 D(20,17,22,15) 164.7437 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 0.577159 0.684629 1.451039 2 6 0 0.605285 -0.750906 1.425120 3 6 0 1.059508 -1.374748 0.300918 4 6 0 2.094398 -0.739276 -0.592561 5 6 0 2.069296 0.801906 -0.558699 6 6 0 0.998419 1.363585 0.343948 7 1 0 0.920741 -2.446452 0.161133 8 1 0 0.095218 -1.297010 2.213830 9 1 0 0.049425 1.182792 2.259101 10 1 0 3.090367 -1.095088 -0.248773 11 1 0 1.999762 -1.102289 -1.633069 12 1 0 3.046379 1.174009 -0.179719 13 1 0 1.981811 1.207152 -1.583877 14 1 0 0.826664 2.436103 0.248844 15 6 0 -2.417786 -0.019285 0.319442 16 6 0 -0.643628 -0.668824 -0.991846 17 6 0 -0.646804 0.704129 -0.959263 18 1 0 -2.273481 -0.040065 1.407419 19 1 0 -0.225650 -1.408065 -1.642965 20 1 0 -0.256024 1.469354 -1.599333 21 1 0 -3.456266 -0.020223 -0.034551 22 8 0 -1.757300 1.160498 -0.215207 23 8 0 -1.739452 -1.168933 -0.259372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.436044 0.000000 3 C 2.407586 1.363572 0.000000 4 C 2.916474 2.507714 1.507689 0.000000 5 C 2.505848 2.913776 2.548811 1.541758 0.000000 6 C 1.365317 2.407189 2.739352 2.549558 1.508984 7 H 3.403759 2.138236 1.089654 2.204535 3.519825 8 H 2.177386 1.086490 2.143626 3.490504 3.998668 9 H 1.086109 2.178002 3.375761 4.001029 3.487829 10 H 3.517523 3.015959 2.122442 1.112091 2.176517 11 H 3.837785 3.379431 2.167629 1.106070 2.187479 12 H 2.999319 3.498535 3.267236 2.176549 1.112105 13 H 3.384788 3.844851 3.327056 2.187228 1.105834 14 H 2.138969 3.404359 3.818313 3.521100 2.206096 15 C 3.278064 3.301023 3.732184 4.659393 4.645362 16 C 3.047924 2.721809 2.251719 2.767883 3.116187 17 C 2.703335 3.061068 2.970065 3.119628 2.747219 18 H 2.941638 2.965283 3.756932 4.854604 4.840893 19 H 3.820567 3.245837 2.330541 2.633107 3.365469 20 H 3.258030 3.849510 3.664764 3.378775 2.633537 21 H 4.355722 4.377298 4.726467 5.624792 5.610924 22 O 2.907323 3.453396 3.824691 4.311278 3.858680 23 O 3.424600 2.917199 2.861898 3.872212 4.298879 6 7 8 9 10 6 C 0.000000 7 H 3.815211 0.000000 8 H 3.375055 2.493245 0.000000 9 H 2.145014 4.281597 2.480638 0.000000 10 H 3.282170 2.588723 3.882796 4.552527 0.000000 11 H 3.315391 2.488016 4.296957 4.916747 1.762313 12 H 2.122335 4.212156 4.532589 3.863891 2.270574 13 H 2.169802 4.185660 4.924697 4.301533 2.883003 14 H 1.090339 4.884249 4.281625 2.493195 4.223894 15 C 3.685565 4.130613 3.396539 3.360714 5.640919 16 C 2.934510 2.633737 3.349160 3.804926 3.831002 17 C 2.200000 3.693054 3.824091 3.327419 4.208138 18 H 3.715714 4.188912 2.800169 2.759825 5.711997 19 H 3.623287 2.376390 3.871712 4.691943 3.610775 20 H 2.315417 4.451691 4.724019 3.881099 4.427043 21 H 4.680000 5.008300 4.392999 4.358664 6.637743 22 O 2.819200 4.508173 3.920636 3.063813 5.346837 23 O 3.778039 2.980857 3.082068 3.882447 4.830395 11 12 13 14 15 11 H 0.000000 12 H 2.896406 0.000000 13 H 2.310035 1.762403 0.000000 14 H 4.175880 2.589147 2.490693 0.000000 15 C 4.949740 5.615177 4.948053 4.069443 0.000000 16 C 2.754373 4.203776 3.280658 3.652621 2.299786 17 C 3.274366 3.803693 2.748234 2.574949 2.301041 18 H 5.351027 5.682772 5.348917 4.133353 1.097702 19 H 2.246343 4.417507 3.422826 4.411795 3.253492 20 H 3.420973 3.606716 2.253196 2.350016 3.251301 21 H 5.787432 6.612991 5.786151 4.945436 1.097157 22 O 4.609344 4.803829 3.982008 2.918798 1.453953 23 O 3.984119 5.329156 4.609544 4.454158 1.454941 16 17 18 19 20 16 C 0.000000 17 C 1.373343 0.000000 18 H 2.967866 2.966663 0.000000 19 H 1.070112 2.259686 3.920444 0.000000 20 H 2.256343 1.071433 3.922886 2.877910 0.000000 21 H 3.041057 3.045136 1.865114 3.866520 3.861209 22 O 2.278125 1.412478 2.083437 3.313904 2.065194 23 O 1.409772 2.278615 2.082720 2.064730 3.310077 21 22 23 21 H 0.000000 22 O 2.076830 0.000000 23 O 2.077867 2.329918 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 0.577159 0.684629 1.451039 2 6 0 0.605285 -0.750906 1.425120 3 6 0 1.059508 -1.374748 0.300918 4 6 0 2.094398 -0.739276 -0.592561 5 6 0 2.069296 0.801906 -0.558699 6 6 0 0.998419 1.363585 0.343948 7 1 0 0.920741 -2.446452 0.161133 8 1 0 0.095218 -1.297010 2.213830 9 1 0 0.049425 1.182792 2.259101 10 1 0 3.090367 -1.095088 -0.248773 11 1 0 1.999762 -1.102289 -1.633069 12 1 0 3.046379 1.174009 -0.179719 13 1 0 1.981811 1.207152 -1.583877 14 1 0 0.826664 2.436103 0.248844 15 6 0 -2.417786 -0.019285 0.319442 16 6 0 -0.643628 -0.668824 -0.991846 17 6 0 -0.646804 0.704129 -0.959263 18 1 0 -2.273481 -0.040065 1.407419 19 1 0 -0.225650 -1.408065 -1.642965 20 1 0 -0.256024 1.469354 -1.599333 21 1 0 -3.456266 -0.020223 -0.034551 22 8 0 -1.757300 1.160498 -0.215207 23 8 0 -1.739452 -1.168933 -0.259372 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9483533 1.0747804 0.9856213 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.090672147032 1.293761376892 2.742066410318 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 1.143822629438 -1.419006626394 2.693086598680 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 2.002179722336 -2.597897142286 0.568652700637 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 3.957838379992 -1.397029064589 -1.119777914847 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 3.910402426085 1.515382835554 -1.055788008535 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 1.886738156396 2.576802286434 0.649967616136 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 1.739948129792 -4.623124202173 0.304497333152 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 0.179935707208 -2.450993642526 4.183532496948 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 0.093399400336 2.235152999815 4.269082288710 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 5.839947038037 -2.069416268029 -0.470112747075 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 3.779002269108 -2.083024220246 -3.086053073924 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 5.756821693469 2.218555629539 -0.339619598694 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 H13 Shell 13 S 6 bf 31 - 31 3.745079722592 2.281186789247 -2.993093665995 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 H14 Shell 14 S 6 bf 32 - 32 1.562168210678 4.603567573617 0.470247101994 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 C15 Shell 15 SP 6 bf 33 - 36 -4.568953663863 -0.036443398498 0.603657987523 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 C16 Shell 16 SP 6 bf 37 - 40 -1.216280906946 -1.263894165273 -1.874317213816 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 C17 Shell 17 SP 6 bf 41 - 44 -1.222282720367 1.330610997951 -1.812744267229 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 H18 Shell 18 S 6 bf 45 - 45 -4.296256733603 -0.075711902996 2.659636556402 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 H19 Shell 19 S 6 bf 46 - 46 -0.426416934103 -2.660857188315 -3.104753803735 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 H20 Shell 20 S 6 bf 47 - 47 -0.483815566249 2.776676690291 -3.022301273105 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 -6.531396458313 -0.038215994304 -0.065291835436 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 -3.320816046400 2.193023388530 -0.406682199698 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 -3.287088141045 -2.208963246362 -0.490141954357 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 381.7652879162 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) = -0.104548125851E-01 A.U. after 17 cycles NFock= 16 Conv=0.55D-08 -V/T= 0.9997 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=1.99D-03 Max=3.33D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.44D-04 Max=8.94D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.39D-04 Max=2.26D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.77D-05 Max=4.30D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.65D-06 Max=8.93D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.75D-06 Max=2.42D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 68 RMS=3.92D-07 Max=5.25D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 33 RMS=8.38D-08 Max=7.35D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 2 RMS=1.13D-08 Max=8.60D-08 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.20D-09 Max=8.26D-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 -- -1.16811 -1.08698 -1.05821 -0.96581 -0.95427 Alpha occ. eigenvalues -- -0.94989 -0.87110 -0.80342 -0.79193 -0.76353 Alpha occ. eigenvalues -- -0.65937 -0.63353 -0.62323 -0.59973 -0.58278 Alpha occ. eigenvalues -- -0.56854 -0.55598 -0.53110 -0.50728 -0.49850 Alpha occ. eigenvalues -- -0.49203 -0.48452 -0.46360 -0.46244 -0.44462 Alpha occ. eigenvalues -- -0.43107 -0.42311 -0.39094 -0.31308 -0.30091 Alpha virt. eigenvalues -- 0.01770 0.02681 0.06090 0.08284 0.08633 Alpha virt. eigenvalues -- 0.11167 0.14355 0.14855 0.16301 0.17205 Alpha virt. eigenvalues -- 0.17245 0.18254 0.18422 0.18887 0.19154 Alpha virt. eigenvalues -- 0.20545 0.20848 0.20944 0.21249 0.21742 Alpha virt. eigenvalues -- 0.22061 0.22657 0.23064 0.23483 0.24095 Alpha virt. eigenvalues -- 0.24175 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16811 -1.08698 -1.05821 -0.96581 -0.95427 1 1 C 1S 0.07596 0.31616 0.02069 -0.29387 -0.32244 2 1PX -0.00624 0.04719 -0.00344 -0.00052 0.02749 3 1PY -0.01238 -0.04563 0.01791 0.07157 0.04808 4 1PZ -0.03252 -0.10928 -0.01209 -0.00441 0.01131 5 2 C 1S 0.07446 0.31548 -0.02729 -0.31627 -0.28149 6 1PX -0.00628 0.04555 0.00132 -0.00166 0.03616 7 1PY 0.01435 0.05186 0.01581 -0.05606 -0.07536 8 1PZ -0.03102 -0.10652 0.01453 0.00299 -0.00904 9 3 C 1S 0.07307 0.34480 -0.05042 -0.10581 0.00401 10 1PX -0.01794 0.02515 0.01308 0.03144 0.13338 11 1PY 0.02615 0.10812 0.00031 -0.03469 -0.01379 12 1PZ -0.00014 0.01476 0.00313 -0.13151 -0.13651 13 4 C 1S 0.05060 0.35880 -0.02211 0.10242 0.40164 14 1PX -0.01874 -0.06072 0.00846 0.00925 0.04817 15 1PY 0.00741 0.05331 0.01029 0.02692 0.06053 16 1PZ 0.00922 0.05528 -0.00374 -0.05499 -0.03298 17 5 C 1S 0.05126 0.36047 0.01292 0.12407 0.35728 18 1PX -0.01908 -0.06002 -0.00805 0.00350 0.06230 19 1PY -0.00800 -0.05663 0.01161 -0.01149 -0.08337 20 1PZ 0.00900 0.05283 0.00293 -0.05096 -0.04573 21 6 C 1S 0.07642 0.34817 0.04459 -0.06114 -0.07850 22 1PX -0.01864 0.03016 -0.01548 0.02835 0.13098 23 1PY -0.02691 -0.10696 0.00311 0.04139 0.02146 24 1PZ -0.00148 0.01108 -0.00373 -0.12985 -0.13726 25 7 H 1S 0.02560 0.11060 -0.02658 -0.02372 0.00793 26 8 H 1S 0.02481 0.09009 -0.01245 -0.13232 -0.12129 27 9 H 1S 0.02561 0.09031 0.01077 -0.12297 -0.13869 28 10 H 1S 0.01629 0.13827 -0.00857 0.03747 0.18784 29 11 H 1S 0.02113 0.13719 -0.01172 0.07378 0.18402 30 12 H 1S 0.01658 0.13934 0.00485 0.04673 0.16679 31 13 H 1S 0.02132 0.13770 0.00825 0.08402 0.16359 32 14 H 1S 0.02728 0.11232 0.02570 -0.00252 -0.03122 33 15 C 1S 0.32503 -0.12131 0.00375 -0.35512 0.24959 34 1PX 0.15300 -0.02478 -0.00085 0.02594 -0.02573 35 1PY 0.00277 0.00138 0.24734 -0.00199 0.00595 36 1PZ -0.11667 0.03625 0.00398 -0.03106 -0.00382 37 16 C 1S 0.30346 0.07740 -0.15834 0.37537 -0.20868 38 1PX -0.13648 0.09526 0.11610 0.01001 -0.00087 39 1PY 0.07153 0.01958 0.11959 0.09239 -0.05897 40 1PZ 0.10242 -0.00779 -0.07727 -0.05351 -0.00165 41 17 C 1S 0.30264 0.08388 0.15929 0.38190 -0.22179 42 1PX -0.13490 0.09422 -0.11967 0.01382 -0.00909 43 1PY -0.07763 -0.01410 0.11336 -0.08490 0.04931 44 1PZ 0.09720 -0.00559 0.08087 -0.05921 0.00080 45 18 H 1S 0.10457 -0.03342 0.00127 -0.17472 0.09921 46 19 H 1S 0.07408 0.05928 -0.06830 0.16321 -0.06770 47 20 H 1S 0.07442 0.06161 0.06789 0.17073 -0.08097 48 21 H 1S 0.09818 -0.04719 0.00133 -0.16310 0.12210 49 22 O 1S 0.46551 -0.13668 0.62540 -0.07510 0.08195 50 1PX 0.06501 0.03451 0.05981 0.17696 -0.13485 51 1PY -0.21002 0.05116 -0.08914 0.05432 -0.04572 52 1PZ -0.03270 -0.00865 -0.03141 -0.14737 0.08342 53 23 O 1S 0.46999 -0.14948 -0.62108 -0.06717 0.06415 54 1PX 0.06215 0.03285 -0.05932 0.17344 -0.12629 55 1PY 0.21278 -0.05198 -0.08787 -0.04397 0.03652 56 1PZ -0.02604 -0.00942 0.03002 -0.14768 0.08146 6 7 8 9 10 O O O O O Eigenvalues -- -0.94989 -0.87110 -0.80342 -0.79193 -0.76353 1 1 C 1S -0.22156 -0.03331 0.18584 -0.23739 -0.20858 2 1PX -0.03558 -0.02016 0.00897 0.02921 0.08138 3 1PY -0.16870 -0.00270 0.11237 -0.15752 0.23131 4 1PZ 0.09432 -0.00042 -0.00747 0.01267 -0.20746 5 2 C 1S 0.25087 -0.03013 -0.17466 0.24244 -0.20821 6 1PX 0.03741 -0.01914 -0.01648 -0.02317 0.08972 7 1PY -0.15813 -0.00037 0.12263 -0.15236 -0.22076 8 1PZ -0.10066 -0.00133 0.01905 -0.01258 -0.21563 9 3 C 1S 0.45099 -0.02215 -0.10263 0.02136 0.35874 10 1PX 0.00338 -0.02387 0.02188 -0.18579 -0.01289 11 1PY -0.01211 0.00215 -0.00248 0.00019 -0.14077 12 1PZ 0.02921 -0.02272 -0.14441 0.21226 -0.03766 13 4 C 1S 0.21439 -0.04797 0.07562 -0.34601 -0.14525 14 1PX -0.06350 -0.02638 0.00204 -0.02838 -0.15854 15 1PY -0.15066 -0.00792 -0.03377 0.19110 -0.15929 16 1PZ 0.05247 -0.01777 -0.04128 0.02788 0.11250 17 5 C 1S -0.26889 -0.05158 -0.06874 0.35149 -0.13969 18 1PX 0.05999 -0.02653 0.00499 0.02733 -0.16381 19 1PY -0.13609 0.00566 -0.04259 0.18767 0.15197 20 1PZ -0.05511 -0.01840 0.03631 -0.02250 0.11850 21 6 C 1S -0.45036 -0.02703 0.08574 -0.03296 0.36077 22 1PX -0.02484 -0.02538 -0.01785 0.18827 -0.01277 23 1PY -0.01339 -0.00370 -0.01792 0.00947 0.14152 24 1PZ -0.01739 -0.02507 0.14831 -0.20844 -0.03206 25 7 H 1S 0.21309 -0.00896 -0.03158 0.00857 0.25136 26 8 H 1S 0.10919 -0.00793 -0.10274 0.15408 -0.14739 27 9 H 1S -0.09672 -0.00919 0.10891 -0.15111 -0.14758 28 10 H 1S 0.09970 -0.03580 0.03331 -0.19758 -0.09863 29 11 H 1S 0.10253 -0.00569 0.06899 -0.20310 -0.08912 30 12 H 1S -0.12630 -0.03800 -0.02885 0.20071 -0.09413 31 13 H 1S -0.12530 -0.00763 -0.06574 0.20632 -0.08777 32 14 H 1S -0.21225 -0.01208 0.01788 -0.01752 0.25138 33 15 C 1S -0.04160 0.45759 0.00015 0.00052 0.04532 34 1PX 0.00385 -0.10015 -0.00191 -0.00183 -0.02858 35 1PY 0.06452 -0.00387 0.26157 0.12644 0.00841 36 1PZ -0.00147 0.08097 0.00554 0.00095 0.01379 37 16 C 1S 0.11054 0.23471 0.32485 0.13299 -0.02375 38 1PX 0.04598 0.12693 -0.00924 -0.01579 0.05320 39 1PY -0.04513 0.21930 -0.22649 -0.09177 -0.08084 40 1PZ -0.00404 -0.09428 -0.04004 0.00495 0.01684 41 17 C 1S -0.03678 0.23499 -0.32140 -0.13031 -0.04134 42 1PX -0.04880 0.12839 0.01312 0.01683 0.05715 43 1PY -0.06434 -0.21353 -0.23090 -0.09314 0.06798 44 1PZ -0.00558 -0.10388 0.03266 -0.01216 0.02304 45 18 H 1S -0.01918 0.24082 0.00058 -0.00090 0.01909 46 19 H 1S 0.08919 0.08954 0.25179 0.08103 0.03546 47 20 H 1S -0.06012 0.08972 -0.25192 -0.07948 0.02124 48 21 H 1S -0.01991 0.24282 -0.00004 0.00095 0.03497 49 22 O 1S 0.08504 -0.37092 0.10850 0.05718 0.03308 50 1PX -0.02904 -0.10685 -0.27722 -0.14392 -0.02631 51 1PY -0.01555 -0.17153 -0.06583 -0.03094 0.02941 52 1PZ 0.00517 0.08071 0.21621 0.08966 0.03815 53 23 O 1S -0.09892 -0.36757 -0.11344 -0.05738 0.02860 54 1PX 0.07047 -0.10974 0.27947 0.14198 -0.00766 55 1PY -0.02586 0.16750 -0.05196 -0.02422 -0.03454 56 1PZ -0.03809 0.08875 -0.22001 -0.09355 0.02066 11 12 13 14 15 O O O O O Eigenvalues -- -0.65937 -0.63353 -0.62323 -0.59973 -0.58278 1 1 C 1S -0.04991 -0.01017 -0.05021 -0.21914 -0.01988 2 1PX 0.11214 -0.15532 0.03686 0.05485 0.07154 3 1PY -0.01974 0.11712 -0.16296 -0.11202 0.04969 4 1PZ -0.15760 0.12526 -0.18561 -0.14347 -0.02407 5 2 C 1S -0.05417 -0.00600 -0.03843 0.22035 -0.01141 6 1PX 0.11216 -0.14986 0.03032 -0.05292 0.07439 7 1PY 0.03176 -0.13022 0.16423 -0.11941 -0.04986 8 1PZ -0.15708 0.12179 -0.17512 0.14223 -0.02270 9 3 C 1S 0.03399 0.01203 -0.05534 -0.21571 -0.01763 10 1PX 0.06057 -0.07270 -0.03482 0.03420 0.05922 11 1PY 0.13290 -0.19412 0.25360 0.17253 0.00851 12 1PZ 0.05785 -0.03705 -0.05613 0.14026 0.11513 13 4 C 1S 0.00375 0.01564 -0.00309 0.17611 0.00685 14 1PX 0.00358 0.06979 -0.17264 0.17580 0.25556 15 1PY 0.05610 -0.07301 0.13023 -0.06183 0.01390 16 1PZ 0.16712 -0.13827 0.02098 -0.08620 0.24637 17 5 C 1S 0.00914 0.01672 -0.00979 -0.17546 0.00071 18 1PX 0.00787 0.06732 -0.17384 -0.17922 0.25033 19 1PY -0.06098 0.08174 -0.13930 -0.07074 -0.01826 20 1PZ 0.16380 -0.13602 0.01708 0.07165 0.24684 21 6 C 1S 0.02963 0.01199 -0.04731 0.21767 -0.01335 22 1PX 0.06656 -0.08127 -0.02852 -0.04228 0.05281 23 1PY -0.13812 0.19186 -0.24495 0.17927 0.00294 24 1PZ 0.05731 -0.03386 -0.07434 -0.13604 0.11020 25 7 H 1S -0.08313 0.13820 -0.18028 -0.24142 -0.02853 26 8 H 1S -0.14276 0.14546 -0.16034 0.23546 -0.02092 27 9 H 1S -0.13956 0.14248 -0.17017 -0.23299 -0.02738 28 10 H 1S 0.02365 0.03766 -0.12882 0.18345 0.20938 29 11 H 1S -0.12370 0.10272 -0.03228 0.13965 -0.17727 30 12 H 1S 0.02952 0.03621 -0.13440 -0.18724 0.20460 31 13 H 1S -0.12027 0.10485 -0.03920 -0.13435 -0.17810 32 14 H 1S -0.08942 0.13791 -0.17078 0.24396 -0.01510 33 15 C 1S -0.09786 -0.00813 0.02793 -0.00177 0.12727 34 1PX 0.23315 0.31899 0.10812 -0.00131 -0.20275 35 1PY 0.00303 -0.00156 -0.00612 0.15851 -0.00497 36 1PZ -0.13873 0.31213 0.35170 -0.01276 0.28814 37 16 C 1S -0.06628 -0.02405 0.02290 -0.04320 0.04617 38 1PX -0.12953 0.00532 0.16733 -0.11531 -0.17463 39 1PY 0.25981 0.02475 -0.08302 0.03190 -0.15857 40 1PZ 0.18980 0.19621 0.06801 0.06693 0.04817 41 17 C 1S -0.06550 -0.02453 0.02498 0.03669 0.04744 42 1PX -0.12689 0.00699 0.16448 0.11359 -0.17404 43 1PY -0.26804 -0.03369 0.08089 0.02953 0.15655 44 1PZ 0.18016 0.19666 0.07302 -0.05764 0.05098 45 18 H 1S -0.13170 0.22682 0.24825 -0.01214 0.24825 46 19 H 1S -0.26134 -0.08555 0.06373 -0.10572 0.01724 47 20 H 1S -0.26131 -0.08834 0.06036 0.09546 0.02302 48 21 H 1S -0.16843 -0.26652 -0.12297 0.00235 0.14213 49 22 O 1S -0.15260 -0.08039 0.09130 -0.02702 -0.07624 50 1PX 0.05845 0.23563 0.11406 -0.14101 0.25722 51 1PY -0.27205 -0.08696 0.15496 -0.04893 0.09224 52 1PZ 0.01003 0.20523 0.21379 0.11165 -0.14595 53 23 O 1S -0.15311 -0.07960 0.09164 0.02013 -0.07636 54 1PX 0.05241 0.23736 0.11653 0.13205 0.26074 55 1PY 0.27359 0.08189 -0.16294 -0.02634 -0.08287 56 1PZ 0.02256 0.20348 0.21007 -0.11913 -0.15503 16 17 18 19 20 O O O O O Eigenvalues -- -0.56854 -0.55598 -0.53110 -0.50728 -0.49850 1 1 C 1S 0.09592 -0.00496 -0.00172 -0.02524 0.03544 2 1PX -0.07517 0.04790 0.00662 -0.15788 0.11126 3 1PY 0.04093 0.05070 0.30547 0.01478 -0.10515 4 1PZ 0.09706 0.07196 -0.23860 0.24746 -0.13824 5 2 C 1S -0.09512 -0.00206 -0.00464 0.02796 0.03170 6 1PX 0.07206 0.04916 0.02363 0.16938 0.08939 7 1PY 0.05826 -0.05279 -0.29466 0.03366 0.11173 8 1PZ -0.09265 0.07297 -0.25223 -0.25096 -0.10963 9 3 C 1S 0.12025 -0.01364 -0.01873 0.07275 -0.02135 10 1PX 0.06523 0.09127 -0.26600 0.09239 -0.04207 11 1PY -0.05197 -0.03721 0.01891 0.41825 -0.01545 12 1PZ -0.00600 0.06002 0.30864 0.11117 0.08257 13 4 C 1S -0.03239 -0.01590 -0.00841 0.03414 -0.04502 14 1PX -0.02997 0.21205 0.20077 -0.06958 0.11648 15 1PY 0.00237 -0.04927 0.26266 0.00865 -0.10099 16 1PZ 0.11573 0.24098 -0.21009 0.20606 -0.10238 17 5 C 1S 0.03240 -0.01999 -0.00829 -0.03655 -0.04180 18 1PX 0.02193 0.20330 0.20962 0.07351 0.10867 19 1PY 0.00866 0.04384 -0.24657 0.01984 0.10712 20 1PZ -0.11395 0.24530 -0.22368 -0.21187 -0.07157 21 6 C 1S -0.12083 -0.01068 -0.02090 -0.07312 -0.01461 22 1PX -0.06090 0.08686 -0.26874 -0.10783 -0.02794 23 1PY -0.05860 0.04210 -0.04149 0.41635 -0.03057 24 1PZ -0.00644 0.05916 0.30447 -0.08884 0.09488 25 7 H 1S 0.08774 0.00452 -0.03084 -0.28942 0.00173 26 8 H 1S -0.13915 0.03954 -0.03951 -0.19003 -0.11696 27 9 H 1S 0.13776 0.03601 -0.03397 0.18303 -0.13511 28 10 H 1S -0.01096 0.19165 0.01890 0.01558 0.05398 29 11 H 1S -0.10351 -0.16447 0.06579 -0.12300 0.07747 30 12 H 1S 0.00494 0.18732 0.01515 -0.01876 0.05701 31 13 H 1S 0.10326 -0.16563 0.07048 0.12830 0.06230 32 14 H 1S -0.09033 0.00973 -0.03241 0.28776 -0.02774 33 15 C 1S 0.00011 -0.09128 -0.01762 0.00300 0.06522 34 1PX -0.00288 0.23927 -0.05665 0.02372 0.35067 35 1PY 0.33029 0.00391 0.00448 -0.07621 0.01096 36 1PZ 0.01055 0.05640 -0.03236 -0.01103 -0.09013 37 16 C 1S -0.17710 0.06699 0.01570 0.05830 -0.05003 38 1PX -0.20895 0.18427 0.05570 0.00798 -0.02616 39 1PY 0.11004 0.16237 0.06084 -0.03957 -0.35186 40 1PZ 0.21141 -0.19813 0.00760 -0.03163 -0.17945 41 17 C 1S 0.17674 0.06801 0.02026 -0.06462 -0.04197 42 1PX 0.20537 0.18686 0.05914 -0.00907 -0.03223 43 1PY 0.12170 -0.15096 -0.05885 0.00012 0.36135 44 1PZ -0.20744 -0.20985 0.00488 0.01094 -0.16862 45 18 H 1S 0.00307 0.01067 -0.04226 -0.00323 -0.00403 46 19 H 1S -0.30062 0.07748 -0.01474 0.05133 0.22944 47 20 H 1S 0.30012 0.08261 -0.01096 -0.02491 0.23592 48 21 H 1S -0.00059 -0.22733 0.03955 -0.01322 -0.20547 49 22 O 1S -0.07751 0.14332 0.03675 0.03275 -0.11872 50 1PX -0.26457 -0.22638 -0.04708 0.02616 -0.01076 51 1PY -0.11965 0.08311 0.05765 0.09151 -0.28734 52 1PZ 0.17775 0.23918 0.04890 0.01865 -0.02610 53 23 O 1S 0.07750 0.14586 0.04103 -0.04780 -0.11038 54 1PX 0.26875 -0.21661 -0.04497 -0.03242 -0.01360 55 1PY -0.11254 -0.09875 -0.06740 0.12950 0.26509 56 1PZ -0.18269 0.23764 0.04038 -0.01409 -0.01414 21 22 23 24 25 O O O O O Eigenvalues -- -0.49203 -0.48452 -0.46360 -0.46244 -0.44462 1 1 C 1S 0.04372 0.01612 0.00520 -0.03039 -0.03191 2 1PX 0.09088 0.03580 -0.14461 -0.17226 0.00069 3 1PY -0.25995 0.01119 -0.07264 -0.11284 -0.01594 4 1PZ -0.15761 -0.01937 -0.10684 -0.00409 -0.00325 5 2 C 1S 0.04482 -0.01577 -0.02844 -0.01384 0.03082 6 1PX 0.08510 -0.03033 -0.06183 -0.22070 -0.01504 7 1PY 0.26919 -0.00237 0.05433 0.11472 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C -0.263269 6 C -0.103287 7 H 0.133588 8 H 0.142921 9 H 0.143440 10 H 0.142584 11 H 0.129023 12 H 0.142877 13 H 0.129094 14 H 0.133514 15 C 0.212334 16 C -0.005142 17 C -0.002776 18 H 0.126368 19 H 0.182487 20 H 0.181926 21 H 0.127267 22 O -0.421960 23 O -0.418226 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.030592 2 C -0.023090 3 C 0.021919 4 C 0.010556 5 C 0.008701 6 C 0.030227 15 C 0.465968 16 C 0.177346 17 C 0.179150 22 O -0.421960 23 O -0.418226 APT charges: 1 1 C -0.174033 2 C -0.166011 3 C -0.111670 4 C -0.261051 5 C -0.263269 6 C -0.103287 7 H 0.133588 8 H 0.142921 9 H 0.143440 10 H 0.142584 11 H 0.129023 12 H 0.142877 13 H 0.129094 14 H 0.133514 15 C 0.212334 16 C -0.005142 17 C -0.002776 18 H 0.126368 19 H 0.182487 20 H 0.181926 21 H 0.127267 22 O -0.421960 23 O -0.418226 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.030592 2 C -0.023090 3 C 0.021919 4 C 0.010556 5 C 0.008701 6 C 0.030227 15 C 0.465968 16 C 0.177346 17 C 0.179150 22 O -0.421960 23 O -0.418226 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1287 Y= 0.0270 Z= -0.8173 Tot= 1.3938 N-N= 3.817652879162D+02 E-N=-6.872575578787D+02 KE=-3.753475565428D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168107 -1.025572 2 O -1.086981 -1.118863 3 O -1.058214 -0.868352 4 O -0.965809 -0.961182 5 O -0.954268 -0.978130 6 O -0.949893 -0.987323 7 O -0.871100 -0.802559 8 O -0.803421 -0.751139 9 O -0.791930 -0.806018 10 O -0.763527 -0.793860 11 O -0.659372 -0.634697 12 O -0.633534 -0.604681 13 O -0.623226 -0.606946 14 O -0.599731 -0.641175 15 O -0.582776 -0.547950 16 O -0.568540 -0.541173 17 O -0.555976 -0.510773 18 O -0.531098 -0.500855 19 O -0.507278 -0.531563 20 O -0.498505 -0.472737 21 O -0.492028 -0.501037 22 O -0.484524 -0.336293 23 O -0.463596 -0.432719 24 O -0.462436 -0.458700 25 O -0.444617 -0.395982 26 O -0.431067 -0.451968 27 O -0.423107 -0.446258 28 O -0.390936 -0.394003 29 O -0.313081 -0.373247 30 O -0.300909 -0.291622 31 V 0.017697 -0.303414 32 V 0.026806 -0.278626 33 V 0.060905 -0.189592 34 V 0.082840 -0.150292 35 V 0.086335 -0.259736 36 V 0.111670 -0.134213 37 V 0.143549 -0.214703 38 V 0.148550 -0.228492 39 V 0.163015 -0.117273 40 V 0.172045 -0.219143 41 V 0.172448 -0.205429 42 V 0.182537 -0.201235 43 V 0.184223 -0.270881 44 V 0.188872 -0.272222 45 V 0.191538 -0.245319 46 V 0.205454 -0.224529 47 V 0.208476 -0.236778 48 V 0.209443 -0.252761 49 V 0.212493 -0.249966 50 V 0.217424 -0.270330 51 V 0.220612 -0.266427 52 V 0.226574 -0.262039 53 V 0.230642 -0.256331 54 V 0.234835 -0.242325 55 V 0.240954 -0.241806 56 V 0.241749 -0.214988 Total kinetic energy from orbitals=-3.753475565428D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 48.149 -0.121 81.243 -9.924 0.616 63.519 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 0.000018635 -0.000004549 -0.000014445 2 6 -0.000010390 0.000010793 0.000000567 3 6 0.015279432 -0.006340789 0.011608154 4 6 0.000004707 0.000031531 0.000018117 5 6 -0.000002771 -0.000043432 0.000006330 6 6 0.016676661 0.006680743 0.013268220 7 1 -0.000008579 0.000002245 -0.000002567 8 1 0.000012540 0.000006067 -0.000003232 9 1 -0.000000176 -0.000002093 0.000001145 10 1 -0.000003467 0.000002031 -0.000000317 11 1 0.000003403 -0.000001106 -0.000016297 12 1 -0.000004310 -0.000003808 -0.000006869 13 1 -0.000014677 0.000008911 -0.000016598 14 1 -0.000015999 -0.000001145 -0.000001417 15 6 -0.000004243 0.000009015 0.000002608 16 6 -0.015302465 0.006345412 -0.011608746 17 6 -0.016671872 -0.006692618 -0.013261359 18 1 0.000001856 0.000000921 0.000002796 19 1 0.000014534 -0.000003707 0.000012214 20 1 0.000006692 -0.000006610 0.000002654 21 1 -0.000001696 -0.000000409 -0.000001459 22 8 0.000005512 -0.000002558 0.000013889 23 8 0.000016672 0.000005155 -0.000003391 ------------------------------------------------------------------- Cartesian Forces: Max 0.016676661 RMS 0.005128791 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014929801 RMS 0.001809395 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 --- -0.01761 0.00078 0.00289 0.00498 0.00524 Eigenvalues --- 0.00767 0.00874 0.00917 0.01149 0.01236 Eigenvalues --- 0.01432 0.01529 0.01780 0.01844 0.02137 Eigenvalues --- 0.02362 0.02493 0.02510 0.02710 0.02820 Eigenvalues --- 0.03444 0.04207 0.04775 0.04958 0.05182 Eigenvalues --- 0.05242 0.05661 0.05695 0.06538 0.06768 Eigenvalues --- 0.07115 0.07547 0.08542 0.08932 0.09907 Eigenvalues --- 0.10216 0.10413 0.10713 0.12537 0.19404 Eigenvalues --- 0.21322 0.22117 0.22885 0.23600 0.23953 Eigenvalues --- 0.24841 0.25117 0.25159 0.26297 0.26612 Eigenvalues --- 0.26871 0.27608 0.28130 0.29772 0.30629 Eigenvalues --- 0.32163 0.32496 0.35478 0.36486 0.42193 Eigenvalues --- 0.54034 0.54676 0.62087 Eigenvectors required to have negative eigenvalues: R17 R8 D87 D81 D85 1 -0.50191 -0.45399 0.23655 0.21404 -0.20443 D96 D83 R9 R18 D93 1 -0.17595 -0.17520 -0.17046 -0.14767 0.14591 RFO step: Lambda0=1.339325606D-02 Lambda=-3.95836539D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.725 Iteration 1 RMS(Cart)= 0.02688259 RMS(Int)= 0.00156241 Iteration 2 RMS(Cart)= 0.00126610 RMS(Int)= 0.00091136 Iteration 3 RMS(Cart)= 0.00000184 RMS(Int)= 0.00091136 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00091136 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71373 0.00155 0.00000 -0.03295 -0.03243 2.68130 R2 2.58008 0.00084 0.00000 0.02839 0.02870 2.60878 R3 2.05245 0.00000 0.00000 -0.00078 -0.00078 2.05167 R4 2.57678 0.00063 0.00000 0.02677 0.02695 2.60372 R5 2.05317 -0.00001 0.00000 -0.00052 -0.00052 2.05265 R6 2.84912 -0.00062 0.00000 0.00388 0.00313 2.85224 R7 2.05915 0.00000 0.00000 -0.00071 -0.00071 2.05843 R8 4.25513 0.01285 0.00000 -0.16118 -0.16274 4.09239 R9 4.40408 0.00620 0.00000 0.01485 0.01517 4.41926 R10 2.91350 0.00077 0.00000 0.00211 0.00225 2.91576 R11 2.10155 0.00000 0.00000 -0.00154 -0.00154 2.10001 R12 2.09017 0.00016 0.00000 -0.00056 -0.00081 2.08936 R13 2.85157 0.00029 0.00000 0.00487 0.00507 2.85664 R14 2.10157 -0.00001 0.00000 -0.00156 -0.00156 2.10002 R15 2.08972 0.00002 0.00000 -0.00106 -0.00106 2.08866 R16 2.06044 0.00000 0.00000 -0.00017 -0.00017 2.06027 R17 4.15740 0.01493 0.00000 -0.16036 -0.16104 3.99636 R18 4.37550 0.00670 0.00000 0.03459 0.03510 4.41061 R19 4.24497 0.00149 0.00000 0.08656 0.08727 4.33224 R20 2.07436 0.00000 0.00000 0.00048 0.00048 2.07484 R21 2.07333 0.00000 0.00000 0.00001 0.00001 2.07334 R22 2.74757 -0.00050 0.00000 -0.00358 -0.00422 2.74335 R23 2.74944 -0.00050 0.00000 -0.00183 -0.00254 2.74690 R24 2.59524 -0.00176 0.00000 0.02884 0.02902 2.62426 R25 2.02222 -0.00072 0.00000 0.00071 0.00156 2.02378 R26 2.66408 0.00021 0.00000 0.00036 0.00061 2.66470 R27 2.02471 -0.00158 0.00000 0.00107 0.00175 2.02646 R28 2.66920 0.00020 0.00000 0.00397 0.00428 2.67347 A1 2.06739 0.00033 0.00000 -0.00990 -0.01089 2.05650 A2 2.07310 -0.00016 0.00000 0.01700 0.01747 2.09057 A3 2.12364 -0.00017 0.00000 -0.00827 -0.00782 2.11582 A4 2.07002 0.00011 0.00000 -0.00943 -0.01054 2.05948 A5 2.07163 -0.00004 0.00000 0.01669 0.01718 2.08881 A6 2.12342 -0.00004 0.00000 -0.00826 -0.00767 2.11575 A7 2.12281 -0.00056 0.00000 -0.02138 -0.02372 2.09909 A8 2.10984 0.00045 0.00000 -0.00767 -0.00855 2.10129 A9 1.64883 0.00089 0.00000 0.05114 0.05258 1.70141 A10 2.10658 -0.00013 0.00000 0.05819 0.05821 2.16479 A11 2.01079 0.00015 0.00000 0.00467 0.00405 2.01484 A12 1.61762 -0.00062 0.00000 0.02809 0.02822 1.64584 A13 1.46082 -0.00018 0.00000 0.02081 0.02098 1.48180 A14 1.70961 -0.00051 0.00000 0.00001 -0.00074 1.70887 A15 1.37832 0.00027 0.00000 0.00164 0.00216 1.38048 A16 1.97919 0.00085 0.00000 -0.01035 -0.01086 1.96833 A17 1.87201 -0.00033 0.00000 0.00401 0.00399 1.87600 A18 1.93952 -0.00067 0.00000 -0.00065 -0.00074 1.93878 A19 1.90458 -0.00025 0.00000 0.00111 0.00130 1.90589 A20 1.92554 0.00004 0.00000 0.00333 0.00363 1.92917 A21 1.83634 0.00032 0.00000 0.00369 0.00380 1.84014 A22 1.97880 0.00014 0.00000 -0.01108 -0.01225 1.96654 A23 1.90461 -0.00010 0.00000 0.00102 0.00119 1.90580 A24 1.92544 0.00001 0.00000 0.00295 0.00350 1.92894 A25 1.87037 0.00000 0.00000 0.00403 0.00441 1.87479 A26 1.94121 -0.00009 0.00000 0.00140 0.00169 1.94290 A27 1.83673 0.00003 0.00000 0.00277 0.00256 1.83930 A28 2.11637 -0.00066 0.00000 -0.02433 -0.02707 2.08930 A29 2.10747 0.00041 0.00000 -0.00989 -0.01110 2.09638 A30 1.67150 0.00053 0.00000 0.05067 0.05209 1.72359 A31 2.13660 -0.00094 0.00000 0.05419 0.05348 2.19009 A32 2.01059 0.00032 0.00000 0.00372 0.00267 2.01326 A33 1.63563 -0.00061 0.00000 0.03052 0.03084 1.66647 A34 1.47007 0.00060 0.00000 0.02703 0.02836 1.49844 A35 1.69651 -0.00019 0.00000 0.00936 0.00876 1.70527 A36 1.36588 0.00033 0.00000 0.01017 0.01059 1.37647 A37 1.70478 0.00165 0.00000 -0.00690 -0.00710 1.69768 A38 2.03108 0.00000 0.00000 -0.00056 -0.00057 2.03051 A39 1.89664 -0.00008 0.00000 0.00136 0.00153 1.89817 A40 1.89447 -0.00014 0.00000 0.00002 0.00014 1.89462 A41 1.88812 0.00031 0.00000 -0.00023 -0.00010 1.88802 A42 1.88837 0.00037 0.00000 -0.00071 -0.00054 1.88783 A43 1.85781 -0.00050 0.00000 0.00017 -0.00049 1.85732 A44 1.87711 -0.00004 0.00000 0.00098 0.00098 1.87808 A45 1.75018 0.00135 0.00000 0.02340 0.02310 1.77328 A46 2.35456 0.00080 0.00000 -0.02731 -0.03101 2.32355 A47 1.91827 -0.00007 0.00000 -0.00562 -0.00600 1.91227 A48 1.95485 -0.00010 0.00000 -0.00681 -0.01023 1.94463 A49 1.88809 -0.00083 0.00000 0.00390 0.00302 1.89110 A50 1.75082 0.00172 0.00000 0.02542 0.02561 1.77643 A51 2.34478 0.00210 0.00000 -0.02993 -0.03347 2.31131 A52 1.91487 0.00007 0.00000 -0.00808 -0.00868 1.90619 A53 1.95054 -0.00103 0.00000 -0.01407 -0.01936 1.93118 A54 0.98613 -0.00134 0.00000 -0.01149 -0.01183 0.97429 A55 1.86527 0.00199 0.00000 -0.05751 -0.05889 1.80639 A56 1.86365 0.00025 0.00000 0.00490 0.00547 1.86912 A57 1.86376 0.00032 0.00000 0.00470 0.00518 1.86894 D1 0.00773 0.00010 0.00000 0.00151 0.00173 0.00946 D2 -2.93399 -0.00002 0.00000 0.00788 0.00825 -2.92574 D3 2.94446 0.00010 0.00000 -0.00573 -0.00578 2.93868 D4 0.00274 -0.00003 0.00000 0.00064 0.00074 0.00348 D5 -0.54161 0.00032 0.00000 -0.09686 -0.09629 -0.63790 D6 2.94619 0.00000 0.00000 0.00725 0.00667 2.95286 D7 1.16714 -0.00020 0.00000 -0.03348 -0.03376 1.13338 D8 1.27790 -0.00011 0.00000 -0.03543 -0.03559 1.24231 D9 2.81106 0.00032 0.00000 -0.09248 -0.09177 2.71930 D10 0.01568 0.00001 0.00000 0.01162 0.01120 0.02688 D11 -1.76337 -0.00019 0.00000 -0.02910 -0.02923 -1.79260 D12 -1.65261 -0.00010 0.00000 -0.03105 -0.03106 -1.68367 D13 0.52130 -0.00044 0.00000 0.09244 0.09176 0.61307 D14 -2.93380 -0.00024 0.00000 -0.00039 0.00002 -2.93378 D15 -1.15297 -0.00019 0.00000 0.03017 0.03028 -1.12269 D16 -1.26695 0.00033 0.00000 0.03508 0.03586 -1.23109 D17 -2.82637 -0.00031 0.00000 0.08884 0.08810 -2.73826 D18 0.00172 -0.00011 0.00000 -0.00399 -0.00365 -0.00193 D19 1.78254 -0.00006 0.00000 0.02657 0.02662 1.80916 D20 1.66856 0.00046 0.00000 0.03148 0.03220 1.70076 D21 -0.49100 0.00026 0.00000 -0.08541 -0.08482 -0.57582 D22 1.61294 0.00024 0.00000 -0.08766 -0.08715 1.52579 D23 -2.67189 0.00008 0.00000 -0.08133 -0.08074 -2.75263 D24 2.94746 0.00001 0.00000 0.00426 0.00442 2.95188 D25 -1.23178 -0.00001 0.00000 0.00201 0.00209 -1.22969 D26 0.76657 -0.00016 0.00000 0.00834 0.00850 0.77507 D27 1.20060 0.00086 0.00000 -0.01004 -0.00926 1.19134 D28 -2.97865 0.00084 0.00000 -0.01229 -0.01159 -2.99024 D29 -0.98030 0.00069 0.00000 -0.00596 -0.00518 -0.98547 D30 1.64455 -0.00016 0.00000 -0.00725 -0.00792 1.63663 D31 -2.53469 -0.00019 0.00000 -0.00950 -0.01026 -2.54495 D32 -0.53634 -0.00034 0.00000 -0.00317 -0.00384 -0.54019 D33 1.01539 -0.00061 0.00000 -0.01388 -0.01432 1.00107 D34 -0.98920 -0.00110 0.00000 -0.01814 -0.01817 -1.00737 D35 -1.11429 -0.00006 0.00000 -0.00106 -0.00193 -1.11622 D36 -3.11888 -0.00055 0.00000 -0.00532 -0.00578 -3.12466 D37 -3.13745 -0.00004 0.00000 -0.01081 -0.01118 3.13455 D38 1.14115 -0.00053 0.00000 -0.01507 -0.01503 1.12611 D39 2.43608 -0.00039 0.00000 0.00056 0.00108 2.43716 D40 0.28530 0.00042 0.00000 -0.00219 -0.00178 0.28352 D41 -1.76136 0.00028 0.00000 -0.00095 0.00011 -1.76124 D42 -0.01715 0.00002 0.00000 -0.00529 -0.00530 -0.02245 D43 2.06596 0.00004 0.00000 -0.00660 -0.00674 2.05923 D44 -2.20742 0.00002 0.00000 -0.00103 -0.00100 -2.20842 D45 -2.10256 0.00007 0.00000 -0.00447 -0.00428 -2.10684 D46 -0.01945 0.00009 0.00000 -0.00578 -0.00571 -0.02516 D47 1.99035 0.00007 0.00000 -0.00021 0.00002 1.99038 D48 2.17126 -0.00019 0.00000 -0.01140 -0.01165 2.15961 D49 -2.02882 -0.00017 0.00000 -0.01271 -0.01309 -2.04191 D50 -0.01902 -0.00019 0.00000 -0.00714 -0.00735 -0.02636 D51 0.56062 0.00115 0.00000 -0.00648 -0.00581 0.55481 D52 -1.65012 0.00051 0.00000 0.00503 0.00619 -1.64392 D53 2.58112 0.00061 0.00000 -0.00001 0.00067 2.58179 D54 0.52201 -0.00035 0.00000 0.09392 0.09319 0.61520 D55 -2.94773 -0.00002 0.00000 -0.00693 -0.00731 -2.95504 D56 -1.20671 -0.00049 0.00000 0.01896 0.01821 -1.18849 D57 -1.65405 0.00058 0.00000 0.01768 0.01859 -1.63547 D58 -1.58060 -0.00031 0.00000 0.09668 0.09620 -1.48440 D59 1.23284 0.00002 0.00000 -0.00417 -0.00429 1.22855 D60 2.97387 -0.00045 0.00000 0.02172 0.02123 2.99510 D61 2.52652 0.00062 0.00000 0.02044 0.02160 2.54812 D62 2.70381 -0.00030 0.00000 0.09037 0.08973 2.79355 D63 -0.76593 0.00003 0.00000 -0.01048 -0.01076 -0.77669 D64 0.97510 -0.00043 0.00000 0.01541 0.01476 0.98986 D65 0.52775 0.00064 0.00000 0.01413 0.01514 0.54289 D66 -1.00273 0.00022 0.00000 0.01099 0.01128 -0.99145 D67 1.00222 0.00077 0.00000 0.01474 0.01436 1.01658 D68 1.12573 -0.00048 0.00000 -0.00176 -0.00129 1.12444 D69 3.13068 0.00008 0.00000 0.00200 0.00179 3.13247 D70 -3.13300 -0.00028 0.00000 0.00853 0.00851 -3.12450 D71 -1.12806 0.00028 0.00000 0.01228 0.01159 -1.11647 D72 -0.39496 -0.00057 0.00000 0.00187 0.00143 -0.39353 D73 0.55811 0.00171 0.00000 -0.07691 -0.07662 0.48150 D74 1.93162 0.00011 0.00000 -0.03132 -0.03138 1.90024 D75 -2.13166 0.00026 0.00000 -0.03126 -0.03113 -2.16279 D76 -0.10568 0.00058 0.00000 -0.03211 -0.03206 -0.13774 D77 -1.94010 -0.00001 0.00000 0.02947 0.02960 -1.91051 D78 2.12445 -0.00016 0.00000 0.03063 0.03057 2.15502 D79 0.09864 -0.00044 0.00000 0.03117 0.03120 0.12984 D80 -0.00765 0.00034 0.00000 0.00121 0.00144 -0.00621 D81 1.68875 -0.00421 0.00000 0.12790 0.12667 1.81543 D82 -1.90192 -0.00128 0.00000 -0.02642 -0.02568 -1.92760 D83 -1.65285 0.00390 0.00000 -0.10943 -0.10847 -1.76132 D84 0.04355 -0.00065 0.00000 0.01726 0.01677 0.06032 D85 2.73606 0.00228 0.00000 -0.13706 -0.13559 2.60047 D86 1.88209 0.00185 0.00000 0.02619 0.02589 1.90798 D87 -2.70469 -0.00270 0.00000 0.15288 0.15113 -2.55356 D88 -0.01218 0.00023 0.00000 -0.00144 -0.00123 -0.01341 D89 1.04736 -0.00210 0.00000 0.11618 0.11310 1.16046 D90 -2.49345 -0.00001 0.00000 -0.02139 -0.02250 -2.51595 D91 1.91788 0.00069 0.00000 -0.00855 -0.00893 1.90895 D92 -0.05530 0.00012 0.00000 -0.01869 -0.01878 -0.07409 D93 -2.89974 -0.00164 0.00000 0.08888 0.08988 -2.80987 D94 -1.91001 -0.00038 0.00000 0.00762 0.00858 -1.90143 D95 0.07457 -0.00048 0.00000 0.02110 0.02090 0.09546 D96 2.87532 0.00255 0.00000 -0.10086 -0.10091 2.77440 Item Value Threshold Converged? Maximum Force 0.014930 0.000450 NO RMS Force 0.001809 0.000300 NO Maximum Displacement 0.125067 0.001800 NO RMS Displacement 0.027394 0.001200 NO Predicted change in Energy= 5.732013D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.596429 0.678282 1.466609 2 6 0 0.622085 -0.740142 1.441137 3 6 0 1.017192 -1.359114 0.275296 4 6 0 2.087778 -0.739809 -0.589818 5 6 0 2.066910 0.802578 -0.553687 6 6 0 0.958560 1.350162 0.316288 7 1 0 0.869948 -2.430220 0.142731 8 1 0 0.157196 -1.301035 2.246828 9 1 0 0.115607 1.194187 2.292069 10 1 0 3.069861 -1.100870 -0.215542 11 1 0 2.017773 -1.104307 -1.631297 12 1 0 3.029207 1.171346 -0.137826 13 1 0 2.013677 1.213437 -1.578376 14 1 0 0.786421 2.423471 0.232544 15 6 0 -2.412236 -0.021600 0.309958 16 6 0 -0.615357 -0.677025 -0.973451 17 6 0 -0.618413 0.711258 -0.939600 18 1 0 -2.266468 -0.043579 1.397973 19 1 0 -0.256065 -1.391227 -1.686004 20 1 0 -0.300853 1.452882 -1.646070 21 1 0 -3.451369 -0.023837 -0.042121 22 8 0 -1.755294 1.157124 -0.225320 23 8 0 -1.734547 -1.168968 -0.270760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418884 0.000000 3 C 2.397341 1.377831 0.000000 4 C 2.909295 2.504602 1.509343 0.000000 5 C 2.501871 2.906342 2.542053 1.542951 0.000000 6 C 1.380507 2.397472 2.710220 2.542468 1.511669 7 H 3.389727 2.145613 1.089276 2.208444 3.516916 8 H 2.172409 1.086214 2.151720 3.476878 3.989370 9 H 1.085695 2.173071 3.376325 3.991876 3.472645 10 H 3.480356 2.977636 2.126280 1.111276 2.177927 11 H 3.846409 3.394173 2.168222 1.105639 2.190860 12 H 2.955627 3.455596 3.259156 2.177865 1.111281 13 H 3.401017 3.856223 3.323718 2.190413 1.105272 14 H 2.145856 3.390598 3.789859 3.517976 2.210228 15 C 3.298445 3.317072 3.681184 4.644948 4.635504 16 C 3.042889 2.713942 2.165602 2.730944 3.091922 17 C 2.695694 3.051770 2.904757 3.090536 2.714448 18 H 2.953298 2.971666 3.711260 4.836890 4.827330 19 H 3.866339 3.312713 2.338571 2.668252 3.389858 20 H 3.330749 3.897694 3.651878 3.410150 2.687471 21 H 4.376518 4.393880 4.674586 5.612018 5.603220 22 O 2.936412 3.468232 3.777400 4.301212 3.852632 23 O 3.444449 2.944180 2.811832 3.859553 4.291633 6 7 8 9 10 6 C 0.000000 7 H 3.785401 0.000000 8 H 3.376094 2.492047 0.000000 9 H 2.153743 4.280772 2.495979 0.000000 10 H 3.278413 2.595217 3.819287 4.503667 0.000000 11 H 3.307482 2.494538 4.305845 4.928906 1.763878 12 H 2.127386 4.208608 4.477464 3.793939 2.273908 13 H 2.172951 4.188861 4.939765 4.310845 2.885976 14 H 1.090247 4.855240 4.280796 2.490537 4.223252 15 C 3.639235 4.074573 3.462715 3.434661 5.611984 16 C 2.872303 2.554542 3.369930 3.833975 3.786146 17 C 2.114780 3.640815 3.847624 3.348983 4.172701 18 H 3.676052 4.136277 2.859353 2.829444 5.674302 19 H 3.605509 2.385724 3.955513 4.758946 3.648062 20 H 2.333993 4.432726 4.790462 3.968540 4.464278 21 H 4.632905 4.949609 4.460075 4.433435 6.611847 22 O 2.774095 4.460538 3.976391 3.136702 5.327360 23 O 3.734095 2.923205 3.151886 3.946602 4.805208 11 12 13 14 15 11 H 0.000000 12 H 2.903799 0.000000 13 H 2.318352 1.763025 0.000000 14 H 4.175566 2.595203 2.499954 0.000000 15 C 4.956379 5.588642 4.967879 4.026881 0.000000 16 C 2.747490 4.171041 3.294176 3.610052 2.303366 17 C 3.274782 3.762931 2.754654 2.505824 2.305704 18 H 5.353161 5.646139 5.362684 4.094470 1.097956 19 H 2.292521 4.444845 3.456529 4.395398 3.241730 20 H 3.451877 3.666519 2.327867 2.377688 3.233895 21 H 5.796931 6.590560 5.810134 4.901390 1.097162 22 O 4.618103 4.785322 4.004881 2.876385 1.451718 23 O 3.991885 5.309245 4.629784 4.417489 1.453598 16 17 18 19 20 16 C 0.000000 17 C 1.388698 0.000000 18 H 2.958221 2.958058 0.000000 19 H 1.070937 2.260278 3.920304 0.000000 20 H 2.255622 1.072358 3.920361 2.844742 0.000000 21 H 3.055650 3.061286 1.865007 3.844746 3.831332 22 O 2.285445 1.414740 2.082803 3.297784 2.054605 23 O 1.410096 2.286558 2.081852 2.058694 3.289537 21 22 23 21 H 0.000000 22 O 2.074826 0.000000 23 O 2.076314 2.326628 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 0.603668 0.682664 1.462174 2 6 0 0.627020 -0.735879 1.441640 3 6 0 1.015428 -1.359613 0.276087 4 6 0 2.082691 -0.745059 -0.596489 5 6 0 2.064370 0.797478 -0.565762 6 6 0 0.961161 1.349879 0.307694 7 1 0 0.865888 -2.430955 0.148072 8 1 0 0.165243 -1.293176 2.251605 9 1 0 0.127711 1.202254 2.288143 10 1 0 3.066049 -1.106309 -0.225763 11 1 0 2.006996 -1.113155 -1.636304 12 1 0 3.029269 1.166229 -0.155960 13 1 0 2.006722 1.204766 -1.591637 14 1 0 0.790260 2.423149 0.220967 15 6 0 -2.411728 -0.016658 0.322845 16 6 0 -0.622201 -0.679441 -0.967041 17 6 0 -0.622958 0.708956 -0.938131 18 1 0 -2.260637 -0.034987 1.410201 19 1 0 -0.267521 -1.396735 -1.678798 20 1 0 -0.307743 1.447564 -1.648799 21 1 0 -3.452586 -0.018535 -0.024107 22 8 0 -1.755621 1.159130 -0.219864 23 8 0 -1.738672 -1.167138 -0.257100 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9559856 1.0824898 0.9950658 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 382.3448980261 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - exo\TS_berny_endo_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.001876 -0.001937 0.000622 Ang= 0.32 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) = -0.582964576137E-02 A.U. after 16 cycles NFock= 15 Conv=0.42D-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 -0.002875196 -0.007258649 0.003617905 2 6 -0.002899403 0.007017083 0.003970528 3 6 0.005386645 -0.004188464 -0.000953902 4 6 0.000508668 0.000379697 -0.000360719 5 6 0.000164069 -0.000385670 -0.000289619 6 6 0.006244981 0.004553824 -0.000607168 7 1 0.000099891 -0.000248598 0.000006658 8 1 0.000293474 0.000122399 0.000253262 9 1 0.000280597 -0.000117783 0.000245140 10 1 0.000168387 0.000028220 -0.000191501 11 1 0.000189035 0.000161882 -0.000054706 12 1 0.000104110 -0.000000838 -0.000129998 13 1 -0.000119329 -0.000089579 0.000030166 14 1 0.000017196 0.000233394 -0.000122344 15 6 0.000109573 0.000014637 0.000570816 16 6 -0.003228229 -0.004829043 -0.001882304 17 6 -0.004308776 0.004735860 -0.001975100 18 1 -0.000030696 0.000018782 0.000019032 19 1 0.000098077 -0.000245606 -0.001315802 20 1 0.000901110 0.000264651 -0.001274877 21 1 0.000019678 -0.000012560 -0.000034824 22 8 -0.000605779 0.000175899 0.000361868 23 8 -0.000518081 -0.000329538 0.000117489 ------------------------------------------------------------------- Cartesian Forces: Max 0.007258649 RMS 0.002233515 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005697251 RMS 0.000880070 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 --- -0.03783 0.00079 0.00291 0.00498 0.00537 Eigenvalues --- 0.00818 0.00874 0.00951 0.01155 0.01288 Eigenvalues --- 0.01431 0.01527 0.01780 0.01849 0.02138 Eigenvalues --- 0.02384 0.02491 0.02513 0.02716 0.02820 Eigenvalues --- 0.03461 0.04233 0.04906 0.04967 0.05179 Eigenvalues --- 0.05230 0.05665 0.05723 0.06538 0.06760 Eigenvalues --- 0.07112 0.07545 0.08541 0.08931 0.09887 Eigenvalues --- 0.10208 0.10411 0.10694 0.12523 0.19384 Eigenvalues --- 0.21278 0.22097 0.22844 0.23592 0.23949 Eigenvalues --- 0.24826 0.25117 0.25159 0.26294 0.26608 Eigenvalues --- 0.26868 0.27605 0.28127 0.29764 0.30622 Eigenvalues --- 0.32151 0.32484 0.35467 0.36254 0.42159 Eigenvalues --- 0.54015 0.54638 0.61799 Eigenvectors required to have negative eigenvalues: R17 R8 D87 D81 D85 1 -0.51253 -0.46614 0.22562 0.20770 -0.19939 D96 D83 R9 D93 R18 1 -0.18027 -0.17579 -0.16174 0.15024 -0.14268 RFO step: Lambda0=2.159079841D-04 Lambda=-6.25907969D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00963872 RMS(Int)= 0.00024792 Iteration 2 RMS(Cart)= 0.00018977 RMS(Int)= 0.00014710 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00014710 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68130 -0.00396 0.00000 -0.02401 -0.02402 2.65729 R2 2.60878 0.00570 0.00000 0.01748 0.01751 2.62629 R3 2.05167 0.00001 0.00000 0.00018 0.00018 2.05185 R4 2.60372 0.00562 0.00000 0.01781 0.01778 2.62150 R5 2.05265 0.00000 0.00000 0.00008 0.00008 2.05273 R6 2.85224 0.00081 0.00000 0.00063 0.00040 2.85264 R7 2.05843 0.00023 0.00000 -0.00063 -0.00063 2.05781 R8 4.09239 0.00238 0.00000 -0.02965 -0.03000 4.06239 R9 4.41926 0.00172 0.00000 0.04609 0.04620 4.46545 R10 2.91576 0.00069 0.00000 -0.00037 -0.00029 2.91546 R11 2.10001 0.00008 0.00000 0.00004 0.00004 2.10005 R12 2.08936 0.00014 0.00000 -0.00032 -0.00040 2.08896 R13 2.85664 0.00078 0.00000 -0.00011 -0.00002 2.85662 R14 2.10002 0.00004 0.00000 -0.00015 -0.00015 2.09987 R15 2.08866 -0.00006 0.00000 0.00027 0.00027 2.08893 R16 2.06027 0.00024 0.00000 -0.00064 -0.00064 2.05962 R17 3.99636 0.00281 0.00000 -0.00893 -0.00891 3.98745 R18 4.41061 0.00187 0.00000 0.03197 0.03212 4.44272 R19 4.33224 0.00078 0.00000 0.06440 0.06451 4.39675 R20 2.07484 0.00001 0.00000 -0.00009 -0.00009 2.07475 R21 2.07334 -0.00001 0.00000 -0.00002 -0.00002 2.07331 R22 2.74335 0.00080 0.00000 0.00061 0.00059 2.74394 R23 2.74690 0.00084 0.00000 0.00008 0.00005 2.74695 R24 2.62426 0.00447 0.00000 0.02084 0.02081 2.64506 R25 2.02378 0.00052 0.00000 0.00275 0.00290 2.02668 R26 2.66470 0.00039 0.00000 -0.00015 -0.00013 2.66457 R27 2.02646 0.00052 0.00000 0.00323 0.00321 2.02968 R28 2.67347 0.00051 0.00000 -0.00177 -0.00177 2.67170 A1 2.05650 0.00036 0.00000 0.00178 0.00178 2.05828 A2 2.09057 -0.00030 0.00000 0.00843 0.00835 2.09892 A3 2.11582 0.00003 0.00000 -0.00619 -0.00631 2.10951 A4 2.05948 0.00023 0.00000 0.00109 0.00104 2.06052 A5 2.08881 -0.00024 0.00000 0.00849 0.00844 2.09725 A6 2.11575 0.00009 0.00000 -0.00616 -0.00621 2.10954 A7 2.09909 -0.00023 0.00000 -0.00294 -0.00288 2.09621 A8 2.10129 0.00018 0.00000 -0.00380 -0.00383 2.09746 A9 1.70141 -0.00010 0.00000 -0.00292 -0.00279 1.69862 A10 2.16479 -0.00012 0.00000 -0.00508 -0.00525 2.15954 A11 2.01484 0.00014 0.00000 0.00145 0.00132 2.01617 A12 1.64584 0.00006 0.00000 0.01139 0.01129 1.65713 A13 1.48180 -0.00006 0.00000 0.00852 0.00850 1.49030 A14 1.70887 -0.00018 0.00000 0.00560 0.00552 1.71439 A15 1.38048 0.00003 0.00000 0.01108 0.01125 1.39173 A16 1.96833 0.00024 0.00000 -0.00056 -0.00053 1.96780 A17 1.87600 0.00010 0.00000 0.00290 0.00287 1.87887 A18 1.93878 -0.00029 0.00000 0.00024 0.00012 1.93890 A19 1.90589 -0.00037 0.00000 0.00009 0.00015 1.90604 A20 1.92917 0.00022 0.00000 -0.00088 -0.00085 1.92832 A21 1.84014 0.00008 0.00000 -0.00175 -0.00172 1.83842 A22 1.96654 0.00030 0.00000 0.00038 0.00030 1.96684 A23 1.90580 -0.00039 0.00000 -0.00012 -0.00009 1.90570 A24 1.92894 0.00014 0.00000 -0.00062 -0.00061 1.92833 A25 1.87479 0.00009 0.00000 0.00337 0.00342 1.87821 A26 1.94290 -0.00021 0.00000 -0.00287 -0.00287 1.94003 A27 1.83930 0.00005 0.00000 0.00002 0.00001 1.83930 A28 2.08930 -0.00031 0.00000 -0.00011 -0.00015 2.08915 A29 2.09638 0.00017 0.00000 -0.00282 -0.00282 2.09356 A30 1.72359 -0.00023 0.00000 -0.00949 -0.00941 1.71418 A31 2.19009 -0.00028 0.00000 -0.01083 -0.01090 2.17919 A32 2.01326 0.00028 0.00000 0.00120 0.00122 2.01449 A33 1.66647 0.00008 0.00000 0.00500 0.00493 1.67140 A34 1.49844 0.00007 0.00000 0.00159 0.00165 1.50009 A35 1.70527 -0.00017 0.00000 0.00912 0.00909 1.71436 A36 1.37647 0.00002 0.00000 0.01453 0.01457 1.39104 A37 1.69768 0.00050 0.00000 0.00060 0.00053 1.69820 A38 2.03051 0.00002 0.00000 0.00009 0.00009 2.03060 A39 1.89817 -0.00019 0.00000 0.00075 0.00081 1.89898 A40 1.89462 -0.00017 0.00000 0.00167 0.00172 1.89634 A41 1.88802 -0.00024 0.00000 -0.00174 -0.00176 1.88626 A42 1.88783 -0.00025 0.00000 -0.00195 -0.00195 1.88587 A43 1.85732 0.00093 0.00000 0.00130 0.00119 1.85851 A44 1.87808 -0.00032 0.00000 -0.00120 -0.00108 1.87701 A45 1.77328 0.00057 0.00000 0.00658 0.00639 1.77967 A46 2.32355 -0.00022 0.00000 -0.01982 -0.02050 2.30305 A47 1.91227 -0.00038 0.00000 -0.00425 -0.00436 1.90791 A48 1.94463 0.00076 0.00000 0.00248 0.00199 1.94662 A49 1.89110 -0.00055 0.00000 -0.00127 -0.00140 1.88970 A50 1.77643 0.00073 0.00000 0.00551 0.00550 1.78193 A51 2.31131 -0.00007 0.00000 -0.02042 -0.02049 2.29081 A52 1.90619 -0.00038 0.00000 -0.00268 -0.00265 1.90354 A53 1.93118 0.00078 0.00000 0.00975 0.00948 1.94066 A54 0.97429 -0.00020 0.00000 -0.01313 -0.01309 0.96120 A55 1.80639 0.00039 0.00000 -0.02571 -0.02625 1.78014 A56 1.86912 -0.00009 0.00000 0.00093 0.00084 1.86996 A57 1.86894 -0.00006 0.00000 0.00124 0.00121 1.87015 D1 0.00946 -0.00002 0.00000 -0.00263 -0.00259 0.00687 D2 -2.92574 -0.00049 0.00000 -0.02010 -0.02015 -2.94589 D3 2.93868 0.00046 0.00000 0.01733 0.01748 2.95616 D4 0.00348 -0.00001 0.00000 -0.00014 -0.00008 0.00340 D5 -0.63790 0.00063 0.00000 0.00367 0.00364 -0.63426 D6 2.95286 0.00020 0.00000 0.00773 0.00769 2.96055 D7 1.13338 0.00050 0.00000 0.00373 0.00366 1.13704 D8 1.24231 0.00021 0.00000 -0.00303 -0.00301 1.23930 D9 2.71930 0.00020 0.00000 -0.01849 -0.01844 2.70086 D10 0.02688 -0.00024 0.00000 -0.01443 -0.01439 0.01248 D11 -1.79260 0.00006 0.00000 -0.01842 -0.01842 -1.81102 D12 -1.68367 -0.00022 0.00000 -0.02519 -0.02509 -1.70877 D13 0.61307 -0.00057 0.00000 0.00478 0.00480 0.61787 D14 -2.93378 -0.00029 0.00000 -0.00996 -0.00989 -2.94367 D15 -1.12269 -0.00053 0.00000 -0.00619 -0.00614 -1.12884 D16 -1.23109 -0.00019 0.00000 -0.00095 -0.00080 -1.23190 D17 -2.73826 -0.00013 0.00000 0.02437 0.02432 -2.71395 D18 -0.00193 0.00014 0.00000 0.00963 0.00963 0.00770 D19 1.80916 -0.00009 0.00000 0.01339 0.01337 1.82253 D20 1.70076 0.00025 0.00000 0.01863 0.01871 1.71947 D21 -0.57582 0.00055 0.00000 -0.00751 -0.00754 -0.58336 D22 1.52579 0.00030 0.00000 -0.00579 -0.00575 1.52004 D23 -2.75263 0.00030 0.00000 -0.00610 -0.00610 -2.75873 D24 2.95188 0.00027 0.00000 0.00765 0.00759 2.95947 D25 -1.22969 0.00002 0.00000 0.00936 0.00938 -1.22031 D26 0.77507 0.00002 0.00000 0.00906 0.00903 0.78410 D27 1.19134 0.00042 0.00000 -0.00456 -0.00450 1.18684 D28 -2.99024 0.00018 0.00000 -0.00284 -0.00272 -2.99295 D29 -0.98547 0.00018 0.00000 -0.00314 -0.00307 -0.98854 D30 1.63663 0.00029 0.00000 -0.00893 -0.00917 1.62746 D31 -2.54495 0.00005 0.00000 -0.00721 -0.00738 -2.55233 D32 -0.54019 0.00005 0.00000 -0.00752 -0.00773 -0.54792 D33 1.00107 -0.00015 0.00000 -0.00027 -0.00040 1.00068 D34 -1.00737 0.00014 0.00000 0.00198 0.00202 -1.00535 D35 -1.11622 0.00009 0.00000 0.00095 0.00076 -1.11546 D36 -3.12466 0.00038 0.00000 0.00321 0.00317 -3.12149 D37 3.13455 -0.00004 0.00000 -0.00358 -0.00373 3.13082 D38 1.12611 0.00026 0.00000 -0.00132 -0.00132 1.12480 D39 2.43716 -0.00036 0.00000 0.00283 0.00295 2.44010 D40 0.28352 0.00002 0.00000 0.00185 0.00198 0.28551 D41 -1.76124 -0.00014 0.00000 0.00478 0.00491 -1.75633 D42 -0.02245 0.00000 0.00000 0.00859 0.00858 -0.01386 D43 2.05923 0.00003 0.00000 0.01298 0.01300 2.07223 D44 -2.20842 -0.00006 0.00000 0.01258 0.01261 -2.19580 D45 -2.10684 -0.00003 0.00000 0.00524 0.00522 -2.10162 D46 -0.02516 0.00001 0.00000 0.00963 0.00964 -0.01553 D47 1.99038 -0.00008 0.00000 0.00922 0.00925 1.99962 D48 2.15961 -0.00003 0.00000 0.00780 0.00768 2.16729 D49 -2.04191 0.00000 0.00000 0.01218 0.01210 -2.02980 D50 -0.02636 -0.00009 0.00000 0.01178 0.01171 -0.01465 D51 0.55481 0.00012 0.00000 0.00554 0.00573 0.56054 D52 -1.64392 -0.00014 0.00000 0.00676 0.00697 -1.63695 D53 2.58179 0.00014 0.00000 0.00810 0.00820 2.58999 D54 0.61520 -0.00064 0.00000 -0.00757 -0.00754 0.60765 D55 -2.95504 -0.00024 0.00000 -0.01242 -0.01241 -2.96745 D56 -1.18849 -0.00034 0.00000 0.00056 0.00054 -1.18795 D57 -1.63547 -0.00024 0.00000 0.00448 0.00456 -1.63091 D58 -1.48440 -0.00039 0.00000 -0.00990 -0.00990 -1.49430 D59 1.22855 0.00001 0.00000 -0.01475 -0.01476 1.21379 D60 2.99510 -0.00010 0.00000 -0.00177 -0.00181 2.99328 D61 2.54812 0.00001 0.00000 0.00215 0.00220 2.55032 D62 2.79355 -0.00039 0.00000 -0.01035 -0.01035 2.78320 D63 -0.77669 0.00001 0.00000 -0.01520 -0.01522 -0.79190 D64 0.98986 -0.00009 0.00000 -0.00222 -0.00227 0.98760 D65 0.54289 0.00002 0.00000 0.00171 0.00175 0.54464 D66 -0.99145 0.00002 0.00000 -0.00393 -0.00397 -0.99542 D67 1.01658 -0.00029 0.00000 -0.00487 -0.00493 1.01165 D68 1.12444 -0.00033 0.00000 -0.00480 -0.00490 1.11954 D69 3.13247 -0.00063 0.00000 -0.00574 -0.00586 3.12661 D70 -3.12450 -0.00005 0.00000 -0.00098 -0.00099 -3.12548 D71 -1.11647 -0.00036 0.00000 -0.00192 -0.00195 -1.11842 D72 -0.39353 -0.00014 0.00000 -0.00314 -0.00329 -0.39683 D73 0.48150 -0.00013 0.00000 -0.03931 -0.03920 0.44230 D74 1.90024 0.00018 0.00000 -0.01779 -0.01782 1.88242 D75 -2.16279 -0.00009 0.00000 -0.01835 -0.01835 -2.18114 D76 -0.13774 -0.00002 0.00000 -0.02080 -0.02087 -0.15861 D77 -1.91051 -0.00013 0.00000 0.02031 0.02035 -1.89016 D78 2.15502 0.00013 0.00000 0.02040 0.02041 2.17542 D79 0.12984 0.00005 0.00000 0.02271 0.02279 0.15263 D80 -0.00621 0.00013 0.00000 0.00275 0.00287 -0.00334 D81 1.81543 -0.00116 0.00000 0.02059 0.02047 1.83590 D82 -1.92760 -0.00027 0.00000 -0.00174 -0.00156 -1.92916 D83 -1.76132 0.00103 0.00000 -0.04189 -0.04163 -1.80295 D84 0.06032 -0.00026 0.00000 -0.02405 -0.02403 0.03629 D85 2.60047 0.00064 0.00000 -0.04638 -0.04606 2.55442 D86 1.90798 0.00045 0.00000 0.00781 0.00772 1.91570 D87 -2.55356 -0.00084 0.00000 0.02565 0.02532 -2.52824 D88 -0.01341 0.00006 0.00000 0.00332 0.00329 -0.01012 D89 1.16046 -0.00054 0.00000 0.05346 0.05262 1.21308 D90 -2.51595 -0.00021 0.00000 0.00148 0.00090 -2.51505 D91 1.90895 -0.00024 0.00000 -0.01603 -0.01603 1.89292 D92 -0.07409 0.00000 0.00000 -0.01620 -0.01619 -0.09028 D93 -2.80987 -0.00022 0.00000 0.02883 0.02932 -2.78055 D94 -1.90143 0.00033 0.00000 0.01078 0.01096 -1.89047 D95 0.09546 -0.00009 0.00000 0.01094 0.01097 0.10643 D96 2.77440 0.00038 0.00000 -0.01643 -0.01655 2.75786 Item Value Threshold Converged? Maximum Force 0.005697 0.000450 NO RMS Force 0.000880 0.000300 NO Maximum Displacement 0.055446 0.001800 NO RMS Displacement 0.009684 0.001200 NO Predicted change in Energy=-2.132456D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.582807 0.673487 1.465778 2 6 0 0.605609 -0.732256 1.439424 3 6 0 1.009056 -1.356489 0.268102 4 6 0 2.091121 -0.739547 -0.584697 5 6 0 2.070125 0.802749 -0.551523 6 6 0 0.958304 1.352371 0.312699 7 1 0 0.866824 -2.428750 0.142298 8 1 0 0.151474 -1.300718 2.246001 9 1 0 0.114373 1.197693 2.293256 10 1 0 3.069570 -1.100219 -0.200593 11 1 0 2.033370 -1.104903 -1.626402 12 1 0 3.032456 1.172275 -0.136629 13 1 0 2.016994 1.211074 -1.577385 14 1 0 0.793832 2.427064 0.236008 15 6 0 -2.403371 -0.024927 0.317548 16 6 0 -0.611741 -0.683428 -0.973398 17 6 0 -0.617050 0.715834 -0.938487 18 1 0 -2.241590 -0.048082 1.403227 19 1 0 -0.275153 -1.380869 -1.715345 20 1 0 -0.308550 1.443604 -1.665660 21 1 0 -3.447538 -0.027061 -0.019273 22 8 0 -1.756792 1.155705 -0.226913 23 8 0 -1.736090 -1.171614 -0.276478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406175 0.000000 3 C 2.395187 1.387239 0.000000 4 C 2.911378 2.510750 1.509552 0.000000 5 C 2.509646 2.909453 2.541646 1.542795 0.000000 6 C 1.389774 2.395741 2.709703 2.542580 1.511658 7 H 3.384692 2.151479 1.088944 2.209260 3.517372 8 H 2.166168 1.086257 2.156534 3.477067 3.991483 9 H 1.085791 2.166805 3.380170 3.992874 3.474725 10 H 3.479484 2.982642 2.128630 1.111297 2.177918 11 H 3.850764 3.402449 2.168331 1.105428 2.189944 12 H 2.969390 3.464212 3.263833 2.177599 1.111201 13 H 3.406865 3.856122 3.318756 2.189942 1.105416 14 H 2.152184 3.385992 3.789805 3.519082 2.210775 15 C 3.274671 3.288295 3.663354 4.639525 4.631685 16 C 3.036074 2.702968 2.149725 2.731246 3.095014 17 C 2.687366 3.040777 2.897343 3.094752 2.716285 18 H 2.915783 2.928472 3.683360 4.816882 4.809974 19 H 3.882784 3.339013 2.363016 2.699799 3.409252 20 H 3.345668 3.900205 3.649115 3.419511 2.703718 21 H 4.351990 4.364986 4.659527 5.612850 5.605040 22 O 2.927705 3.452827 3.769094 4.304233 3.856843 23 O 3.437606 2.936139 2.804741 3.863836 4.296631 6 7 8 9 10 6 C 0.000000 7 H 3.786064 0.000000 8 H 3.380460 2.491936 0.000000 9 H 2.158414 4.282976 2.499133 0.000000 10 H 3.276600 2.595122 3.813306 4.498096 0.000000 11 H 3.309695 2.498340 4.309917 4.934391 1.762573 12 H 2.129892 4.211311 4.482486 3.797393 2.273697 13 H 2.170992 4.186707 4.940399 4.313004 2.888866 14 H 1.089907 4.857266 4.283579 2.491041 4.220346 15 C 3.632882 4.062420 3.445839 3.425968 5.601589 16 C 2.874642 2.545011 3.365720 3.838865 3.784573 17 C 2.110067 3.641207 3.846826 3.348332 4.175368 18 H 3.659213 4.113363 2.829509 2.809745 5.646915 19 H 3.620080 2.419298 3.985058 4.782216 3.682445 20 H 2.350988 4.432307 4.800418 3.989028 4.475394 21 H 4.628658 4.940438 4.439206 4.419843 6.607362 22 O 2.775176 4.457352 3.973763 3.139151 5.327630 23 O 3.738635 2.920775 3.153167 3.954916 4.806789 11 12 13 14 15 11 H 0.000000 12 H 2.898817 0.000000 13 H 2.316554 1.763079 0.000000 14 H 4.180887 2.593220 2.502628 0.000000 15 C 4.962859 5.584603 4.965692 4.030015 0.000000 16 C 2.756931 4.174206 3.296087 3.621251 2.304366 17 C 3.288318 3.764334 2.755292 2.509648 2.305927 18 H 5.345167 5.628143 5.348370 4.086874 1.097911 19 H 2.326660 4.466673 3.462822 4.410313 3.240455 20 H 3.461361 3.684274 2.338806 2.408065 3.236970 21 H 5.812483 6.591093 5.815651 4.906844 1.097149 22 O 4.629713 4.790127 4.008527 2.887271 1.452032 23 O 4.004445 5.315300 4.631976 4.428728 1.453624 16 17 18 19 20 16 C 0.000000 17 C 1.399708 0.000000 18 H 2.951003 2.950648 0.000000 19 H 1.072474 2.261983 3.920292 0.000000 20 H 2.257304 1.074059 3.921714 2.825108 0.000000 21 H 3.063154 3.067329 1.865009 3.843629 3.837537 22 O 2.291460 1.413802 2.083625 3.293158 2.061621 23 O 1.410030 2.291936 2.083090 2.061180 3.287410 21 22 23 21 H 0.000000 22 O 2.073806 0.000000 23 O 2.074900 2.327939 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 0.590136 0.684999 1.459142 2 6 0 0.607107 -0.721011 1.445880 3 6 0 1.004608 -1.357822 0.279305 4 6 0 2.086722 -0.753342 -0.582310 5 6 0 2.072137 0.789270 -0.563512 6 6 0 0.965076 1.351522 0.298695 7 1 0 0.857625 -2.430617 0.163948 8 1 0 0.152980 -1.280034 2.259032 9 1 0 0.126245 1.218841 2.283010 10 1 0 3.064791 -1.114438 -0.197639 11 1 0 2.024466 -1.128178 -1.620383 12 1 0 3.037167 1.158689 -0.154839 13 1 0 2.017713 1.188204 -1.592995 14 1 0 0.804785 2.426120 0.212419 15 6 0 -2.402181 -0.011805 0.326016 16 6 0 -0.617000 -0.689721 -0.963813 17 6 0 -0.616478 0.709816 -0.941984 18 1 0 -2.237360 -0.025478 1.411399 19 1 0 -0.285414 -1.395448 -1.700157 20 1 0 -0.307104 1.429481 -1.676812 21 1 0 -3.447316 -0.012784 -0.007792 22 8 0 -1.752349 1.161012 -0.231311 23 8 0 -1.741320 -1.166734 -0.259152 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9560914 1.0843168 0.9967414 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 382.3596053813 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - exo\TS_berny_endo_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.002848 0.001516 0.001143 Ang= 0.39 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) = -0.621349361899E-02 A.U. after 15 cycles NFock= 14 Conv=0.68D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000802566 -0.002367370 0.002416804 2 6 -0.000992149 0.002430815 0.002840198 3 6 -0.001677092 -0.000650432 -0.004503509 4 6 0.000584372 0.000171559 0.000232384 5 6 0.000259341 -0.000018634 0.000377271 6 6 -0.001159258 0.000548514 -0.004150570 7 1 0.000127263 -0.000151052 0.000093608 8 1 0.000132617 -0.000039820 0.000128097 9 1 0.000111729 0.000046425 0.000129656 10 1 0.000084716 0.000042950 -0.000070675 11 1 -0.000015584 0.000025350 -0.000123732 12 1 0.000033182 0.000010933 -0.000083779 13 1 -0.000065509 -0.000037540 0.000016192 14 1 0.000070439 0.000015291 0.000017666 15 6 -0.000083781 -0.000050013 0.000089150 16 6 0.002289340 -0.004108933 0.001925706 17 6 0.001941347 0.004181991 0.001766834 18 1 -0.000009560 0.000004987 -0.000020164 19 1 -0.000079448 -0.000010204 -0.000606902 20 1 -0.000075115 0.000019202 -0.000516044 21 1 -0.000004229 -0.000000012 -0.000005409 22 8 -0.000229734 -0.000096711 -0.000039831 23 8 -0.000440323 0.000032706 0.000087050 ------------------------------------------------------------------- Cartesian Forces: Max 0.004503509 RMS 0.001326333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003200826 RMS 0.000468534 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.05715 0.00131 0.00306 0.00498 0.00625 Eigenvalues --- 0.00853 0.00904 0.00957 0.01174 0.01429 Eigenvalues --- 0.01486 0.01735 0.01793 0.02069 0.02137 Eigenvalues --- 0.02392 0.02497 0.02512 0.02737 0.02820 Eigenvalues --- 0.03455 0.04259 0.04936 0.05017 0.05175 Eigenvalues --- 0.05226 0.05651 0.05722 0.06538 0.06740 Eigenvalues --- 0.07110 0.07542 0.08540 0.08930 0.09879 Eigenvalues --- 0.10196 0.10410 0.10686 0.12520 0.19335 Eigenvalues --- 0.21220 0.22082 0.22812 0.23583 0.23945 Eigenvalues --- 0.24809 0.25116 0.25158 0.26291 0.26600 Eigenvalues --- 0.26866 0.27604 0.28122 0.29758 0.30616 Eigenvalues --- 0.32139 0.32477 0.35448 0.35912 0.42128 Eigenvalues --- 0.53991 0.54634 0.61182 Eigenvectors required to have negative eigenvalues: R17 R8 D85 D87 D83 1 0.48195 0.47096 0.22103 -0.21659 0.20229 D81 D96 D89 D93 D73 1 -0.20154 0.17597 -0.17390 -0.16735 0.13498 RFO step: Lambda0=2.503507296D-04 Lambda=-8.98939195D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00519916 RMS(Int)= 0.00003799 Iteration 2 RMS(Cart)= 0.00003423 RMS(Int)= 0.00001731 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001731 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65729 -0.00124 0.00000 0.00343 0.00343 2.66072 R2 2.62629 0.00290 0.00000 -0.00154 -0.00153 2.62476 R3 2.05185 0.00007 0.00000 0.00008 0.00008 2.05193 R4 2.62150 0.00320 0.00000 -0.00056 -0.00056 2.62094 R5 2.05273 0.00006 0.00000 -0.00001 -0.00001 2.05272 R6 2.85264 0.00052 0.00000 0.00022 0.00019 2.85283 R7 2.05781 0.00012 0.00000 -0.00004 -0.00004 2.05777 R8 4.06239 -0.00170 0.00000 0.02108 0.02107 4.08346 R9 4.46545 -0.00056 0.00000 -0.00435 -0.00436 4.46110 R10 2.91546 0.00026 0.00000 -0.00034 -0.00034 2.91512 R11 2.10005 0.00004 0.00000 -0.00013 -0.00013 2.09991 R12 2.08896 0.00013 0.00000 0.00073 0.00074 2.08970 R13 2.85662 0.00016 0.00000 -0.00174 -0.00172 2.85490 R14 2.09987 0.00000 0.00000 0.00021 0.00021 2.10007 R15 2.08893 -0.00003 0.00000 0.00020 0.00020 2.08913 R16 2.05962 0.00000 0.00000 -0.00050 -0.00050 2.05913 R17 3.98745 -0.00172 0.00000 0.02922 0.02922 4.01667 R18 4.44272 -0.00043 0.00000 0.00557 0.00557 4.44829 R19 4.39675 -0.00004 0.00000 -0.02405 -0.02404 4.37271 R20 2.07475 -0.00002 0.00000 -0.00011 -0.00011 2.07464 R21 2.07331 0.00001 0.00000 0.00005 0.00005 2.07336 R22 2.74394 0.00049 0.00000 0.00072 0.00071 2.74465 R23 2.74695 0.00041 0.00000 0.00033 0.00032 2.74727 R24 2.64506 0.00274 0.00000 -0.00160 -0.00160 2.64347 R25 2.02668 0.00042 0.00000 0.00033 0.00034 2.02702 R26 2.66457 0.00024 0.00000 -0.00040 -0.00040 2.66417 R27 2.02968 0.00040 0.00000 -0.00034 -0.00033 2.02934 R28 2.67170 0.00005 0.00000 -0.00128 -0.00128 2.67042 A1 2.05828 -0.00004 0.00000 0.00104 0.00103 2.05931 A2 2.09892 0.00002 0.00000 -0.00163 -0.00163 2.09730 A3 2.10951 0.00004 0.00000 0.00064 0.00065 2.11016 A4 2.06052 -0.00014 0.00000 0.00131 0.00129 2.06181 A5 2.09725 0.00006 0.00000 -0.00152 -0.00151 2.09573 A6 2.10954 0.00009 0.00000 0.00021 0.00023 2.10977 A7 2.09621 -0.00013 0.00000 0.00237 0.00235 2.09856 A8 2.09746 -0.00006 0.00000 0.00057 0.00056 2.09802 A9 1.69862 0.00003 0.00000 -0.00398 -0.00396 1.69466 A10 2.15954 0.00022 0.00000 -0.00395 -0.00396 2.15558 A11 2.01617 0.00011 0.00000 -0.00001 -0.00002 2.01614 A12 1.65713 0.00014 0.00000 -0.00349 -0.00350 1.65363 A13 1.49030 0.00004 0.00000 -0.00246 -0.00246 1.48783 A14 1.71439 0.00003 0.00000 0.00032 0.00032 1.71470 A15 1.39173 -0.00002 0.00000 -0.00077 -0.00075 1.39098 A16 1.96780 0.00001 0.00000 0.00151 0.00148 1.96928 A17 1.87887 0.00012 0.00000 0.00079 0.00080 1.87966 A18 1.93890 -0.00007 0.00000 -0.00091 -0.00093 1.93797 A19 1.90604 -0.00008 0.00000 0.00009 0.00009 1.90613 A20 1.92832 0.00003 0.00000 -0.00177 -0.00173 1.92659 A21 1.83842 -0.00002 0.00000 0.00030 0.00029 1.83871 A22 1.96684 0.00025 0.00000 0.00176 0.00175 1.96859 A23 1.90570 -0.00010 0.00000 0.00013 0.00013 1.90583 A24 1.92833 -0.00007 0.00000 -0.00093 -0.00092 1.92741 A25 1.87821 -0.00001 0.00000 -0.00048 -0.00046 1.87775 A26 1.94003 -0.00011 0.00000 -0.00036 -0.00037 1.93966 A27 1.83930 0.00004 0.00000 -0.00023 -0.00023 1.83907 A28 2.08915 -0.00008 0.00000 0.00168 0.00166 2.09081 A29 2.09356 -0.00010 0.00000 0.00187 0.00185 2.09540 A30 1.71418 0.00007 0.00000 -0.00502 -0.00501 1.70918 A31 2.17919 0.00023 0.00000 -0.00548 -0.00550 2.17369 A32 2.01449 0.00012 0.00000 0.00105 0.00104 2.01552 A33 1.67140 0.00012 0.00000 -0.00209 -0.00210 1.66930 A34 1.50009 0.00001 0.00000 -0.00304 -0.00304 1.49705 A35 1.71436 -0.00003 0.00000 -0.00336 -0.00336 1.71100 A36 1.39104 -0.00006 0.00000 -0.00144 -0.00143 1.38961 A37 1.69820 -0.00008 0.00000 0.00672 0.00669 1.70489 A38 2.03060 0.00001 0.00000 0.00022 0.00022 2.03083 A39 1.89898 -0.00007 0.00000 -0.00039 -0.00039 1.89858 A40 1.89634 -0.00005 0.00000 -0.00013 -0.00013 1.89620 A41 1.88626 -0.00017 0.00000 -0.00010 -0.00010 1.88616 A42 1.88587 -0.00018 0.00000 0.00005 0.00005 1.88592 A43 1.85851 0.00052 0.00000 0.00039 0.00038 1.85889 A44 1.87701 -0.00005 0.00000 -0.00050 -0.00051 1.87650 A45 1.77967 0.00012 0.00000 0.00061 0.00060 1.78027 A46 2.30305 -0.00040 0.00000 0.00329 0.00319 2.30624 A47 1.90791 -0.00022 0.00000 0.00056 0.00056 1.90847 A48 1.94662 0.00038 0.00000 0.00348 0.00346 1.95008 A49 1.88970 -0.00008 0.00000 -0.00106 -0.00107 1.88863 A50 1.78193 0.00016 0.00000 -0.00323 -0.00321 1.77872 A51 2.29081 -0.00040 0.00000 0.00399 0.00393 2.29474 A52 1.90354 -0.00028 0.00000 0.00088 0.00087 1.90441 A53 1.94066 0.00037 0.00000 0.00435 0.00427 1.94493 A54 0.96120 0.00019 0.00000 0.00315 0.00314 0.96435 A55 1.78014 -0.00029 0.00000 0.00671 0.00663 1.78677 A56 1.86996 0.00003 0.00000 -0.00034 -0.00034 1.86962 A57 1.87015 -0.00006 0.00000 -0.00046 -0.00046 1.86969 D1 0.00687 0.00000 0.00000 -0.00364 -0.00363 0.00324 D2 -2.94589 -0.00009 0.00000 -0.00366 -0.00365 -2.94954 D3 2.95616 0.00008 0.00000 -0.00326 -0.00326 2.95290 D4 0.00340 -0.00001 0.00000 -0.00328 -0.00328 0.00012 D5 -0.63426 -0.00008 0.00000 0.00913 0.00914 -0.62513 D6 2.96055 0.00006 0.00000 -0.00258 -0.00260 2.95795 D7 1.13704 0.00008 0.00000 0.00404 0.00403 1.14107 D8 1.23930 0.00006 0.00000 0.00173 0.00173 1.24103 D9 2.70086 -0.00016 0.00000 0.00901 0.00902 2.70988 D10 0.01248 -0.00003 0.00000 -0.00270 -0.00271 0.00977 D11 -1.81102 0.00000 0.00000 0.00392 0.00391 -1.80711 D12 -1.70877 -0.00002 0.00000 0.00161 0.00161 -1.70715 D13 0.61787 0.00007 0.00000 -0.00874 -0.00875 0.60912 D14 -2.94367 -0.00012 0.00000 -0.00077 -0.00077 -2.94444 D15 -1.12884 -0.00008 0.00000 -0.00274 -0.00274 -1.13158 D16 -1.23190 -0.00004 0.00000 -0.00410 -0.00408 -1.23598 D17 -2.71395 0.00017 0.00000 -0.00891 -0.00892 -2.72287 D18 0.00770 -0.00003 0.00000 -0.00095 -0.00095 0.00676 D19 1.82253 0.00001 0.00000 -0.00292 -0.00291 1.81962 D20 1.71947 0.00005 0.00000 -0.00427 -0.00425 1.71522 D21 -0.58336 -0.00015 0.00000 0.01480 0.01481 -0.56855 D22 1.52004 -0.00016 0.00000 0.01638 0.01638 1.53642 D23 -2.75873 -0.00014 0.00000 0.01671 0.01670 -2.74204 D24 2.95947 0.00008 0.00000 0.00709 0.00709 2.96656 D25 -1.22031 0.00007 0.00000 0.00867 0.00866 -1.21165 D26 0.78410 0.00008 0.00000 0.00899 0.00898 0.79307 D27 1.18684 -0.00005 0.00000 0.00849 0.00850 1.19534 D28 -2.99295 -0.00006 0.00000 0.01007 0.01008 -2.98287 D29 -0.98854 -0.00005 0.00000 0.01039 0.01039 -0.97815 D30 1.62746 0.00010 0.00000 0.00921 0.00919 1.63665 D31 -2.55233 0.00009 0.00000 0.01079 0.01076 -2.54157 D32 -0.54792 0.00010 0.00000 0.01111 0.01108 -0.53684 D33 1.00068 0.00010 0.00000 0.00452 0.00451 1.00519 D34 -1.00535 0.00031 0.00000 0.00381 0.00381 -1.00154 D35 -1.11546 0.00020 0.00000 0.00351 0.00350 -1.11196 D36 -3.12149 0.00041 0.00000 0.00281 0.00280 -3.11869 D37 3.13082 0.00005 0.00000 0.00419 0.00419 3.13501 D38 1.12480 0.00026 0.00000 0.00349 0.00349 1.12828 D39 2.44010 -0.00012 0.00000 -0.00441 -0.00443 2.43568 D40 0.28551 -0.00006 0.00000 -0.00418 -0.00419 0.28132 D41 -1.75633 -0.00017 0.00000 -0.00491 -0.00490 -1.76124 D42 -0.01386 0.00003 0.00000 -0.00883 -0.00884 -0.02270 D43 2.07223 0.00010 0.00000 -0.00822 -0.00822 2.06401 D44 -2.19580 0.00005 0.00000 -0.00895 -0.00895 -2.20475 D45 -2.10162 -0.00008 0.00000 -0.01085 -0.01085 -2.11248 D46 -0.01553 -0.00001 0.00000 -0.01024 -0.01024 -0.02576 D47 1.99962 -0.00006 0.00000 -0.01097 -0.01096 1.98866 D48 2.16729 -0.00003 0.00000 -0.01026 -0.01029 2.15700 D49 -2.02980 0.00005 0.00000 -0.00965 -0.00967 -2.03947 D50 -0.01465 0.00000 0.00000 -0.01038 -0.01040 -0.02505 D51 0.56054 -0.00018 0.00000 -0.00819 -0.00821 0.55234 D52 -1.63695 -0.00017 0.00000 -0.00817 -0.00816 -1.64511 D53 2.58999 -0.00008 0.00000 -0.00755 -0.00756 2.58243 D54 0.60765 0.00013 0.00000 -0.00183 -0.00184 0.60581 D55 -2.96745 -0.00005 0.00000 0.00957 0.00957 -2.95788 D56 -1.18795 0.00000 0.00000 0.00495 0.00493 -1.18302 D57 -1.63091 -0.00013 0.00000 0.00622 0.00623 -1.62468 D58 -1.49430 0.00011 0.00000 -0.00275 -0.00276 -1.49706 D59 1.21379 -0.00007 0.00000 0.00865 0.00865 1.22244 D60 2.99328 -0.00002 0.00000 0.00403 0.00401 2.99730 D61 2.55032 -0.00015 0.00000 0.00530 0.00531 2.55563 D62 2.78320 0.00013 0.00000 -0.00201 -0.00202 2.78118 D63 -0.79190 -0.00005 0.00000 0.00939 0.00939 -0.78251 D64 0.98760 0.00000 0.00000 0.00477 0.00475 0.99235 D65 0.54464 -0.00013 0.00000 0.00604 0.00605 0.55069 D66 -0.99542 -0.00010 0.00000 0.00235 0.00235 -0.99306 D67 1.01165 -0.00037 0.00000 0.00143 0.00143 1.01308 D68 1.11954 -0.00015 0.00000 0.00257 0.00258 1.12212 D69 3.12661 -0.00042 0.00000 0.00166 0.00165 3.12826 D70 -3.12548 -0.00001 0.00000 0.00259 0.00258 -3.12290 D71 -1.11842 -0.00028 0.00000 0.00167 0.00166 -1.11676 D72 -0.39683 0.00004 0.00000 0.00581 0.00581 -0.39101 D73 0.44230 -0.00038 0.00000 0.01987 0.01992 0.46222 D74 1.88242 0.00004 0.00000 0.00541 0.00541 1.88783 D75 -2.18114 -0.00012 0.00000 0.00536 0.00536 -2.17578 D76 -0.15861 -0.00015 0.00000 0.00556 0.00556 -0.15304 D77 -1.89016 -0.00005 0.00000 -0.00510 -0.00510 -1.89525 D78 2.17542 0.00009 0.00000 -0.00532 -0.00532 2.17010 D79 0.15263 0.00011 0.00000 -0.00542 -0.00542 0.14721 D80 -0.00334 -0.00003 0.00000 -0.00431 -0.00429 -0.00764 D81 1.83590 0.00039 0.00000 -0.01921 -0.01922 1.81667 D82 -1.92916 -0.00004 0.00000 -0.00047 -0.00045 -1.92962 D83 -1.80295 -0.00038 0.00000 0.01272 0.01275 -1.79020 D84 0.03629 0.00004 0.00000 -0.00218 -0.00218 0.03411 D85 2.55442 -0.00040 0.00000 0.01656 0.01659 2.57100 D86 1.91570 -0.00001 0.00000 -0.00360 -0.00359 1.91212 D87 -2.52824 0.00041 0.00000 -0.01850 -0.01852 -2.54676 D88 -0.01012 -0.00003 0.00000 0.00025 0.00025 -0.00986 D89 1.21308 0.00018 0.00000 -0.02000 -0.02003 1.19305 D90 -2.51505 -0.00035 0.00000 -0.00412 -0.00412 -2.51917 D91 1.89292 -0.00010 0.00000 0.00318 0.00317 1.89609 D92 -0.09028 -0.00002 0.00000 0.00325 0.00324 -0.08704 D93 -2.78055 0.00050 0.00000 -0.00967 -0.00965 -2.79020 D94 -1.89047 0.00018 0.00000 -0.00128 -0.00127 -1.89174 D95 0.10643 0.00006 0.00000 -0.00366 -0.00367 0.10277 D96 2.75786 -0.00053 0.00000 0.01121 0.01122 2.76908 Item Value Threshold Converged? Maximum Force 0.003201 0.000450 NO RMS Force 0.000469 0.000300 NO Maximum Displacement 0.028907 0.001800 NO RMS Displacement 0.005200 0.001200 NO Predicted change in Energy= 8.057682D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.583110 0.674387 1.466472 2 6 0 0.608457 -0.733134 1.440357 3 6 0 1.015578 -1.358297 0.271155 4 6 0 2.090829 -0.737979 -0.587971 5 6 0 2.073314 0.804029 -0.548323 6 6 0 0.964070 1.354652 0.316984 7 1 0 0.875995 -2.430983 0.146200 8 1 0 0.152884 -1.300863 2.246634 9 1 0 0.108613 1.196352 2.291967 10 1 0 3.072513 -1.102228 -0.215890 11 1 0 2.021669 -1.097277 -1.631505 12 1 0 3.036725 1.169819 -0.132333 13 1 0 2.021343 1.215877 -1.572947 14 1 0 0.796566 2.428402 0.237439 15 6 0 -2.408070 -0.023056 0.316084 16 6 0 -0.617824 -0.686159 -0.973678 17 6 0 -0.622514 0.712364 -0.943215 18 1 0 -2.248909 -0.042790 1.402156 19 1 0 -0.272584 -1.388866 -1.706888 20 1 0 -0.303091 1.440609 -1.664914 21 1 0 -3.451380 -0.025375 -0.023463 22 8 0 -1.759141 1.155878 -0.230266 23 8 0 -1.740114 -1.172368 -0.272496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407991 0.000000 3 C 2.397419 1.386942 0.000000 4 C 2.913543 2.512282 1.509654 0.000000 5 C 2.509366 2.909213 2.542834 1.542617 0.000000 6 C 1.388962 2.397348 2.713825 2.543155 1.510750 7 H 3.387067 2.151537 1.088923 2.209319 3.518699 8 H 2.166877 1.086253 2.156399 3.479577 3.991291 9 H 1.085835 2.167488 3.381198 3.995606 3.475805 10 H 3.490534 2.991815 2.129264 1.111227 2.177780 11 H 3.847819 3.400897 2.168055 1.105822 2.188816 12 H 2.970161 3.462812 3.261780 2.177617 1.111310 13 H 3.405848 3.856798 3.322446 2.189192 1.105520 14 H 2.152360 3.387876 3.793177 3.518862 2.210451 15 C 3.279784 3.296610 3.675086 4.644193 4.638327 16 C 3.040997 2.708050 2.160875 2.736468 3.105449 17 C 2.694729 3.047321 2.906144 3.097083 2.726139 18 H 2.922125 2.939825 3.696836 4.824647 4.816958 19 H 3.880650 3.333372 2.360710 2.694690 3.413840 20 H 3.343356 3.898562 3.649812 3.411291 2.701724 21 H 4.357371 4.373324 4.670888 5.616276 5.611206 22 O 2.932047 3.459027 3.777772 4.305452 3.861693 23 O 3.439751 2.939826 2.814954 3.868378 4.304006 6 7 8 9 10 6 C 0.000000 7 H 3.790509 0.000000 8 H 3.381321 2.492366 0.000000 9 H 2.158107 4.283778 2.498019 0.000000 10 H 3.281120 2.592565 3.824620 4.511932 0.000000 11 H 3.305614 2.500315 4.309729 4.930939 1.763026 12 H 2.128838 4.208576 4.481104 3.801550 2.273864 13 H 2.170006 4.191286 4.941085 4.312364 2.884471 14 H 1.089644 4.860891 4.284694 2.492451 4.225020 15 C 3.642720 4.075790 3.452290 3.424144 5.611097 16 C 2.886712 2.555393 3.367827 3.838749 3.790243 17 C 2.125531 3.648696 3.850904 3.351894 4.180307 18 H 3.667925 4.128670 2.839806 2.808050 5.661980 19 H 3.626605 2.416440 3.977325 4.776977 3.673543 20 H 2.353934 4.433915 4.798312 3.985734 4.467706 21 H 4.638596 4.953979 4.446451 4.418980 6.614969 22 O 2.784757 4.466681 3.978247 3.138758 5.333304 23 O 3.747790 2.933163 3.153723 3.950329 4.813472 11 12 13 14 15 11 H 0.000000 12 H 2.901306 0.000000 13 H 2.313895 1.763091 0.000000 14 H 4.174236 2.595973 2.499559 0.000000 15 C 4.956778 5.591943 4.972233 4.035532 0.000000 16 C 2.751123 4.184285 3.307880 3.628746 2.303947 17 C 3.277232 3.775821 2.764067 2.520421 2.305404 18 H 5.343490 5.635868 5.354488 4.091243 1.097850 19 H 2.313938 4.469633 3.473432 4.415317 3.243170 20 H 3.441873 3.684630 2.337083 2.409134 3.240001 21 H 5.804226 6.598170 5.821710 4.912650 1.097175 22 O 4.618951 4.796886 4.012288 2.893044 1.452409 23 O 4.000445 5.322000 4.641492 4.433996 1.453791 16 17 18 19 20 16 C 0.000000 17 C 1.398862 0.000000 18 H 2.952787 2.952319 0.000000 19 H 1.072653 2.262921 3.922236 0.000000 20 H 2.258320 1.073882 3.923469 2.829951 0.000000 21 H 3.060814 3.064749 1.865109 3.846787 3.841249 22 O 2.290931 1.413125 2.083622 3.296359 2.063824 23 O 1.409820 2.291530 2.083093 2.063492 3.291127 21 22 23 21 H 0.000000 22 O 2.074077 0.000000 23 O 2.075100 2.328706 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 0.592792 0.685732 1.458972 2 6 0 0.611623 -0.722073 1.445937 3 6 0 1.011219 -1.359998 0.281041 4 6 0 2.085843 -0.752681 -0.588099 5 6 0 2.075510 0.789695 -0.562823 6 6 0 0.972250 1.353469 0.301667 7 1 0 0.866253 -2.433153 0.166689 8 1 0 0.156694 -1.280143 2.259290 9 1 0 0.123978 1.217563 2.281411 10 1 0 3.067337 -1.117940 -0.216506 11 1 0 2.010879 -1.121395 -1.627941 12 1 0 3.042231 1.154929 -0.154088 13 1 0 2.021323 1.192183 -1.591046 14 1 0 0.809323 2.427186 0.212734 15 6 0 -2.406106 -0.008689 0.326995 16 6 0 -0.624065 -0.692031 -0.963566 17 6 0 -0.622264 0.706722 -0.946183 18 1 0 -2.242699 -0.019003 1.412567 19 1 0 -0.284962 -1.403137 -1.691523 20 1 0 -0.302412 1.426717 -1.675926 21 1 0 -3.450763 -0.009391 -0.008390 22 8 0 -1.754002 1.162095 -0.232931 23 8 0 -1.745748 -1.166507 -0.253432 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534381 1.0807454 0.9936318 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 382.1090457389 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - exo\TS_berny_endo_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000230 -0.000601 0.000201 Ang= 0.08 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) = -0.614441432873E-02 A.U. after 15 cycles NFock= 14 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 -0.000040754 0.000448655 -0.000100334 2 6 -0.000042410 -0.000409730 0.000017620 3 6 0.000316869 -0.000087015 0.000167135 4 6 -0.000041542 0.000050618 0.000031975 5 6 -0.000105557 -0.000024715 0.000016391 6 6 0.000539546 0.000144615 0.000487700 7 1 -0.000011208 0.000011312 -0.000009893 8 1 -0.000015874 -0.000012336 -0.000001124 9 1 0.000006177 0.000013916 0.000014197 10 1 -0.000008249 -0.000004659 0.000014454 11 1 0.000085786 -0.000041419 -0.000006143 12 1 0.000000218 0.000020745 -0.000026373 13 1 -0.000027648 -0.000017843 -0.000010269 14 1 -0.000034499 -0.000049534 -0.000027784 15 6 0.000011023 -0.000018124 0.000021490 16 6 -0.000124709 0.000081850 -0.000127552 17 6 -0.000532390 -0.000141852 -0.000439113 18 1 0.000018081 0.000003331 -0.000008075 19 1 -0.000130325 0.000044406 -0.000072176 20 1 0.000026389 0.000006039 0.000061649 21 1 -0.000006922 -0.000002255 0.000015443 22 8 0.000096262 -0.000040430 -0.000051200 23 8 0.000021738 0.000024427 0.000031981 ------------------------------------------------------------------- Cartesian Forces: Max 0.000539546 RMS 0.000156237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000390692 RMS 0.000051484 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 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.06358 0.00261 0.00336 0.00491 0.00575 Eigenvalues --- 0.00861 0.00927 0.00973 0.01175 0.01424 Eigenvalues --- 0.01480 0.01705 0.01789 0.01985 0.02138 Eigenvalues --- 0.02394 0.02498 0.02518 0.02736 0.02820 Eigenvalues --- 0.03458 0.04241 0.04935 0.05019 0.05183 Eigenvalues --- 0.05236 0.05667 0.05743 0.06538 0.06751 Eigenvalues --- 0.07113 0.07543 0.08541 0.08931 0.09882 Eigenvalues --- 0.10199 0.10410 0.10691 0.12523 0.19323 Eigenvalues --- 0.21240 0.22089 0.22827 0.23586 0.23946 Eigenvalues --- 0.24815 0.25116 0.25159 0.26291 0.26601 Eigenvalues --- 0.26867 0.27604 0.28123 0.29761 0.30619 Eigenvalues --- 0.32140 0.32480 0.35439 0.35959 0.42123 Eigenvalues --- 0.53991 0.54638 0.61156 Eigenvectors required to have negative eigenvalues: R17 R8 D87 D85 D81 1 0.50038 0.46281 -0.22003 0.21175 -0.20490 D83 D96 D89 D93 D73 1 0.18906 0.17971 -0.16412 -0.15903 0.13379 RFO step: Lambda0=3.478028613D-06 Lambda=-7.29404374D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00172851 RMS(Int)= 0.00000465 Iteration 2 RMS(Cart)= 0.00000333 RMS(Int)= 0.00000280 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000280 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66072 0.00039 0.00000 0.00006 0.00006 2.66078 R2 2.62476 -0.00010 0.00000 0.00046 0.00046 2.62522 R3 2.05193 0.00001 0.00000 0.00001 0.00001 2.05194 R4 2.62094 0.00002 0.00000 0.00125 0.00125 2.62219 R5 2.05272 0.00001 0.00000 -0.00014 -0.00014 2.05258 R6 2.85283 -0.00002 0.00000 -0.00002 -0.00002 2.85281 R7 2.05777 -0.00001 0.00000 0.00005 0.00005 2.05782 R8 4.08346 0.00020 0.00000 -0.01003 -0.01003 4.07343 R9 4.46110 0.00013 0.00000 0.00125 0.00125 4.46234 R10 2.91512 0.00002 0.00000 -0.00013 -0.00013 2.91499 R11 2.09991 0.00000 0.00000 -0.00001 -0.00001 2.09990 R12 2.08970 0.00003 0.00000 0.00009 0.00009 2.08979 R13 2.85490 -0.00005 0.00000 -0.00044 -0.00044 2.85446 R14 2.10007 0.00000 0.00000 -0.00002 -0.00002 2.10005 R15 2.08913 0.00000 0.00000 0.00014 0.00014 2.08927 R16 2.05913 -0.00004 0.00000 -0.00026 -0.00026 2.05887 R17 4.01667 0.00035 0.00000 0.00627 0.00627 4.02294 R18 4.44829 0.00014 0.00000 0.00318 0.00318 4.45147 R19 4.37271 0.00005 0.00000 0.00857 0.00857 4.38128 R20 2.07464 -0.00001 0.00000 -0.00001 -0.00001 2.07463 R21 2.07336 0.00000 0.00000 -0.00001 -0.00001 2.07335 R22 2.74465 0.00001 0.00000 0.00023 0.00023 2.74489 R23 2.74727 -0.00002 0.00000 -0.00028 -0.00028 2.74699 R24 2.64347 -0.00005 0.00000 0.00100 0.00100 2.64447 R25 2.02702 -0.00005 0.00000 0.00025 0.00026 2.02728 R26 2.66417 -0.00002 0.00000 0.00058 0.00059 2.66476 R27 2.02934 -0.00008 0.00000 -0.00026 -0.00026 2.02908 R28 2.67042 -0.00010 0.00000 -0.00085 -0.00085 2.66957 A1 2.05931 -0.00003 0.00000 -0.00005 -0.00005 2.05926 A2 2.09730 0.00002 0.00000 0.00023 0.00023 2.09753 A3 2.11016 0.00001 0.00000 -0.00004 -0.00004 2.11012 A4 2.06181 -0.00004 0.00000 -0.00054 -0.00054 2.06127 A5 2.09573 0.00003 0.00000 0.00050 0.00050 2.09623 A6 2.10977 0.00001 0.00000 -0.00005 -0.00005 2.10972 A7 2.09856 0.00000 0.00000 -0.00075 -0.00075 2.09781 A8 2.09802 -0.00001 0.00000 -0.00054 -0.00054 2.09749 A9 1.69466 0.00002 0.00000 0.00181 0.00181 1.69647 A10 2.15558 -0.00001 0.00000 0.00184 0.00183 2.15741 A11 2.01614 0.00002 0.00000 0.00006 0.00006 2.01620 A12 1.65363 -0.00002 0.00000 0.00223 0.00223 1.65586 A13 1.48783 0.00000 0.00000 0.00211 0.00211 1.48995 A14 1.71470 -0.00001 0.00000 -0.00098 -0.00098 1.71372 A15 1.39098 0.00001 0.00000 -0.00095 -0.00095 1.39003 A16 1.96928 0.00002 0.00000 -0.00005 -0.00005 1.96923 A17 1.87966 -0.00001 0.00000 0.00003 0.00003 1.87969 A18 1.93797 -0.00001 0.00000 0.00009 0.00008 1.93806 A19 1.90613 0.00000 0.00000 0.00035 0.00035 1.90648 A20 1.92659 -0.00001 0.00000 -0.00022 -0.00022 1.92637 A21 1.83871 0.00000 0.00000 -0.00019 -0.00019 1.83852 A22 1.96859 0.00005 0.00000 0.00002 0.00002 1.96860 A23 1.90583 0.00001 0.00000 0.00027 0.00027 1.90610 A24 1.92741 -0.00004 0.00000 -0.00024 -0.00024 1.92717 A25 1.87775 -0.00003 0.00000 0.00041 0.00041 1.87816 A26 1.93966 0.00000 0.00000 -0.00025 -0.00025 1.93942 A27 1.83907 0.00001 0.00000 -0.00020 -0.00020 1.83887 A28 2.09081 0.00003 0.00000 0.00070 0.00070 2.09151 A29 2.09540 -0.00002 0.00000 0.00014 0.00013 2.09554 A30 1.70918 0.00001 0.00000 -0.00119 -0.00119 1.70799 A31 2.17369 -0.00004 0.00000 -0.00162 -0.00162 2.17207 A32 2.01552 0.00002 0.00000 0.00035 0.00035 2.01587 A33 1.66930 -0.00006 0.00000 -0.00145 -0.00145 1.66784 A34 1.49705 -0.00001 0.00000 -0.00124 -0.00124 1.49581 A35 1.71100 0.00000 0.00000 -0.00013 -0.00013 1.71087 A36 1.38961 0.00000 0.00000 0.00026 0.00026 1.38986 A37 1.70489 0.00002 0.00000 -0.00089 -0.00089 1.70400 A38 2.03083 0.00000 0.00000 -0.00002 -0.00002 2.03081 A39 1.89858 -0.00001 0.00000 -0.00020 -0.00020 1.89838 A40 1.89620 -0.00001 0.00000 0.00021 0.00021 1.89641 A41 1.88616 0.00001 0.00000 -0.00003 -0.00003 1.88613 A42 1.88592 0.00001 0.00000 0.00008 0.00008 1.88600 A43 1.85889 -0.00001 0.00000 -0.00005 -0.00005 1.85885 A44 1.87650 0.00002 0.00000 0.00138 0.00138 1.87788 A45 1.78027 -0.00002 0.00000 -0.00073 -0.00073 1.77954 A46 2.30624 0.00000 0.00000 -0.00208 -0.00210 2.30414 A47 1.90847 0.00001 0.00000 -0.00079 -0.00079 1.90768 A48 1.95008 0.00001 0.00000 -0.00058 -0.00059 1.94948 A49 1.88863 0.00000 0.00000 -0.00145 -0.00145 1.88718 A50 1.77872 -0.00003 0.00000 -0.00100 -0.00100 1.77772 A51 2.29474 0.00008 0.00000 0.00055 0.00054 2.29529 A52 1.90441 0.00001 0.00000 0.00038 0.00038 1.90480 A53 1.94493 -0.00004 0.00000 0.00121 0.00121 1.94615 A54 0.96435 -0.00002 0.00000 -0.00109 -0.00109 0.96326 A55 1.78677 0.00002 0.00000 -0.00447 -0.00448 1.78229 A56 1.86962 0.00001 0.00000 0.00006 0.00006 1.86968 A57 1.86969 -0.00002 0.00000 0.00021 0.00021 1.86990 D1 0.00324 0.00000 0.00000 -0.00099 -0.00099 0.00224 D2 -2.94954 0.00000 0.00000 -0.00045 -0.00045 -2.94999 D3 2.95290 0.00001 0.00000 -0.00018 -0.00018 2.95272 D4 0.00012 0.00000 0.00000 0.00037 0.00037 0.00049 D5 -0.62513 0.00003 0.00000 0.00096 0.00096 -0.62417 D6 2.95795 -0.00002 0.00000 -0.00218 -0.00218 2.95577 D7 1.14107 -0.00002 0.00000 -0.00131 -0.00131 1.13976 D8 1.24103 0.00002 0.00000 -0.00153 -0.00153 1.23949 D9 2.70988 0.00003 0.00000 0.00011 0.00011 2.70998 D10 0.00977 -0.00003 0.00000 -0.00303 -0.00303 0.00674 D11 -1.80711 -0.00003 0.00000 -0.00216 -0.00216 -1.80927 D12 -1.70715 0.00001 0.00000 -0.00238 -0.00238 -1.70954 D13 0.60912 -0.00003 0.00000 0.00234 0.00234 0.61146 D14 -2.94444 -0.00001 0.00000 -0.00106 -0.00106 -2.94550 D15 -1.13158 -0.00002 0.00000 -0.00123 -0.00123 -1.13280 D16 -1.23598 -0.00002 0.00000 -0.00152 -0.00152 -1.23749 D17 -2.72287 -0.00002 0.00000 0.00185 0.00185 -2.72102 D18 0.00676 0.00000 0.00000 -0.00155 -0.00154 0.00521 D19 1.81962 -0.00001 0.00000 -0.00172 -0.00171 1.81790 D20 1.71522 -0.00001 0.00000 -0.00200 -0.00201 1.71321 D21 -0.56855 -0.00001 0.00000 -0.00391 -0.00391 -0.57246 D22 1.53642 0.00001 0.00000 -0.00349 -0.00349 1.53294 D23 -2.74204 0.00000 0.00000 -0.00366 -0.00365 -2.74569 D24 2.96656 -0.00002 0.00000 -0.00055 -0.00055 2.96602 D25 -1.21165 0.00000 0.00000 -0.00012 -0.00012 -1.21177 D26 0.79307 -0.00002 0.00000 -0.00029 -0.00029 0.79279 D27 1.19534 0.00000 0.00000 -0.00058 -0.00058 1.19476 D28 -2.98287 0.00002 0.00000 -0.00015 -0.00015 -2.98303 D29 -0.97815 0.00000 0.00000 -0.00032 -0.00032 -0.97847 D30 1.63665 -0.00002 0.00000 -0.00055 -0.00055 1.63609 D31 -2.54157 -0.00001 0.00000 -0.00012 -0.00013 -2.54169 D32 -0.53684 -0.00002 0.00000 -0.00029 -0.00029 -0.53713 D33 1.00519 0.00002 0.00000 0.00011 0.00010 1.00529 D34 -1.00154 0.00002 0.00000 0.00078 0.00079 -1.00075 D35 -1.11196 0.00002 0.00000 0.00012 0.00012 -1.11184 D36 -3.11869 0.00002 0.00000 0.00080 0.00080 -3.11789 D37 3.13501 0.00001 0.00000 -0.00023 -0.00024 3.13477 D38 1.12828 0.00001 0.00000 0.00045 0.00045 1.12873 D39 2.43568 0.00001 0.00000 0.00104 0.00105 2.43673 D40 0.28132 0.00001 0.00000 -0.00020 -0.00020 0.28112 D41 -1.76124 0.00000 0.00000 0.00008 0.00008 -1.76116 D42 -0.02270 0.00003 0.00000 0.00376 0.00376 -0.01894 D43 2.06401 0.00002 0.00000 0.00448 0.00448 2.06849 D44 -2.20475 0.00002 0.00000 0.00426 0.00426 -2.20049 D45 -2.11248 0.00002 0.00000 0.00352 0.00352 -2.10896 D46 -0.02576 0.00002 0.00000 0.00423 0.00423 -0.02153 D47 1.98866 0.00001 0.00000 0.00401 0.00401 1.99267 D48 2.15700 0.00003 0.00000 0.00367 0.00367 2.16067 D49 -2.03947 0.00002 0.00000 0.00438 0.00438 -2.03509 D50 -0.02505 0.00002 0.00000 0.00416 0.00416 -0.02088 D51 0.55234 0.00003 0.00000 -0.00070 -0.00070 0.55164 D52 -1.64511 0.00001 0.00000 -0.00054 -0.00053 -1.64564 D53 2.58243 0.00002 0.00000 -0.00073 -0.00073 2.58170 D54 0.60581 -0.00002 0.00000 -0.00243 -0.00243 0.60337 D55 -2.95788 0.00003 0.00000 0.00051 0.00051 -2.95737 D56 -1.18302 0.00000 0.00000 -0.00031 -0.00031 -1.18333 D57 -1.62468 0.00002 0.00000 0.00010 0.00010 -1.62458 D58 -1.49706 -0.00003 0.00000 -0.00306 -0.00306 -1.50013 D59 1.22244 0.00001 0.00000 -0.00012 -0.00012 1.22232 D60 2.99730 -0.00001 0.00000 -0.00094 -0.00094 2.99636 D61 2.55563 0.00001 0.00000 -0.00053 -0.00053 2.55510 D62 2.78118 -0.00003 0.00000 -0.00293 -0.00293 2.77824 D63 -0.78251 0.00002 0.00000 0.00001 0.00001 -0.78250 D64 0.99235 -0.00001 0.00000 -0.00080 -0.00081 0.99154 D65 0.55069 0.00001 0.00000 -0.00040 -0.00040 0.55029 D66 -0.99306 -0.00004 0.00000 -0.00029 -0.00029 -0.99336 D67 1.01308 -0.00004 0.00000 -0.00088 -0.00088 1.01220 D68 1.12212 -0.00003 0.00000 -0.00013 -0.00013 1.12199 D69 3.12826 -0.00002 0.00000 -0.00072 -0.00072 3.12754 D70 -3.12290 -0.00002 0.00000 -0.00009 -0.00010 -3.12300 D71 -1.11676 -0.00002 0.00000 -0.00068 -0.00068 -1.11744 D72 -0.39101 -0.00001 0.00000 0.00029 0.00029 -0.39073 D73 0.46222 0.00002 0.00000 -0.00404 -0.00404 0.45818 D74 1.88783 -0.00001 0.00000 -0.00054 -0.00054 1.88729 D75 -2.17578 -0.00001 0.00000 -0.00072 -0.00072 -2.17650 D76 -0.15304 0.00000 0.00000 -0.00067 -0.00067 -0.15371 D77 -1.89525 0.00002 0.00000 0.00167 0.00167 -1.89359 D78 2.17010 0.00001 0.00000 0.00149 0.00149 2.17160 D79 0.14721 0.00000 0.00000 0.00152 0.00152 0.14873 D80 -0.00764 0.00000 0.00000 0.00027 0.00027 -0.00736 D81 1.81667 -0.00007 0.00000 -0.00268 -0.00268 1.81399 D82 -1.92962 0.00002 0.00000 0.00195 0.00196 -1.92766 D83 -1.79020 0.00001 0.00000 -0.00788 -0.00787 -1.79808 D84 0.03411 -0.00006 0.00000 -0.01083 -0.01083 0.02328 D85 2.57100 0.00004 0.00000 -0.00619 -0.00619 2.56481 D86 1.91212 -0.00001 0.00000 -0.00027 -0.00027 1.91185 D87 -2.54676 -0.00008 0.00000 -0.00322 -0.00322 -2.54998 D88 -0.00986 0.00001 0.00000 0.00142 0.00142 -0.00845 D89 1.19305 0.00001 0.00000 0.00838 0.00837 1.20142 D90 -2.51917 0.00004 0.00000 0.00057 0.00057 -2.51860 D91 1.89609 0.00000 0.00000 -0.00092 -0.00092 1.89518 D92 -0.08704 -0.00001 0.00000 -0.00182 -0.00182 -0.08886 D93 -2.79020 -0.00003 0.00000 0.00464 0.00464 -2.78556 D94 -1.89174 0.00000 0.00000 0.00151 0.00152 -1.89023 D95 0.10277 -0.00001 0.00000 -0.00045 -0.00045 0.10232 D96 2.76908 0.00010 0.00000 0.00301 0.00301 2.77209 Item Value Threshold Converged? Maximum Force 0.000391 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.007201 0.001800 NO RMS Displacement 0.001729 0.001200 NO Predicted change in Energy=-1.908248D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.582700 0.675064 1.466926 2 6 0 0.606236 -0.732501 1.439867 3 6 0 1.012567 -1.357031 0.269270 4 6 0 2.090492 -0.737568 -0.587096 5 6 0 2.073527 0.804393 -0.548064 6 6 0 0.965484 1.355676 0.317953 7 1 0 0.872416 -2.429636 0.144010 8 1 0 0.149860 -1.300610 2.245324 9 1 0 0.108984 1.197310 2.292699 10 1 0 3.070950 -1.102459 -0.212440 11 1 0 2.023981 -1.097013 -1.630800 12 1 0 3.037647 1.170337 -0.133889 13 1 0 2.020180 1.215614 -1.572949 14 1 0 0.797683 2.429210 0.238018 15 6 0 -2.406119 -0.024338 0.317197 16 6 0 -0.616246 -0.687332 -0.973684 17 6 0 -0.622937 0.711745 -0.944689 18 1 0 -2.245098 -0.043027 1.403008 19 1 0 -0.274707 -1.388678 -1.710122 20 1 0 -0.302288 1.440009 -1.665622 21 1 0 -3.450005 -0.027446 -0.020551 22 8 0 -1.758776 1.154737 -0.231053 23 8 0 -1.738491 -1.173463 -0.271754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408022 0.000000 3 C 2.397619 1.387602 0.000000 4 C 2.913413 2.512293 1.509642 0.000000 5 C 2.509877 2.909787 2.542721 1.542548 0.000000 6 C 1.389207 2.397548 2.713553 2.542917 1.510516 7 H 3.387212 2.151828 1.088950 2.209370 3.518605 8 H 2.167150 1.086181 2.156904 3.479320 3.991811 9 H 1.085840 2.167661 3.381625 3.995416 3.476169 10 H 3.488732 2.990285 2.129271 1.111220 2.177977 11 H 3.848825 3.401744 2.168141 1.105868 2.188633 12 H 2.972317 3.465437 3.263599 2.177751 1.111297 13 H 3.405787 3.856351 3.320777 2.189011 1.105593 14 H 2.152547 3.387847 3.792463 3.518615 2.210370 15 C 3.277816 3.291833 3.669575 4.641761 4.637100 16 C 3.041409 2.705870 2.155566 2.734667 3.105040 17 C 2.696441 3.046772 2.903172 3.096947 2.727053 18 H 2.918250 2.933742 3.691118 4.820814 4.814077 19 H 3.884303 3.336024 2.361370 2.698017 3.416744 20 H 3.343831 3.897342 3.646380 3.410345 2.701377 21 H 4.355321 4.368411 4.665441 5.614477 5.610672 22 O 2.931847 3.456432 3.773545 4.304004 3.861319 23 O 3.439185 2.936297 2.809755 3.866595 4.303458 6 7 8 9 10 6 C 0.000000 7 H 3.790449 0.000000 8 H 3.381695 2.492450 0.000000 9 H 2.158308 4.284207 2.498704 0.000000 10 H 3.279747 2.592683 3.822648 4.509757 0.000000 11 H 3.306620 2.500388 4.310234 4.932036 1.762929 12 H 2.128937 4.210137 4.483920 3.803435 2.274397 13 H 2.169680 4.189649 4.940515 4.312336 2.885925 14 H 1.089505 4.860330 4.284916 2.492709 4.224138 15 C 3.643095 4.069919 3.446676 3.423562 5.607240 16 C 2.888612 2.549702 3.365270 3.840195 3.787775 17 C 2.128848 3.645494 3.850062 3.354425 4.179992 18 H 3.666273 4.123091 2.833168 2.805654 5.656186 19 H 3.630791 2.416048 3.979142 4.780913 3.676736 20 H 2.355616 4.430446 4.796971 3.987024 4.467059 21 H 4.639413 4.947820 4.440064 4.417869 6.611757 22 O 2.786283 4.462239 3.975433 3.140011 5.331185 23 O 3.749104 2.927058 3.149242 3.950969 4.810332 11 12 13 14 15 11 H 0.000000 12 H 2.899851 0.000000 13 H 2.313353 1.763004 0.000000 14 H 4.174989 2.596250 2.499383 0.000000 15 C 4.956925 5.591539 4.970135 4.036150 0.000000 16 C 2.751443 4.184151 3.306215 3.630461 2.304252 17 C 3.278495 3.777245 2.763089 2.523220 2.305192 18 H 5.342276 5.633977 5.350990 4.089948 1.097845 19 H 2.318475 4.472667 3.473853 4.418318 3.242586 20 H 3.442269 3.684303 2.335122 2.410871 3.240677 21 H 5.805290 6.598269 5.820486 4.913743 1.097170 22 O 4.619406 4.797432 4.010598 2.894786 1.452531 23 O 4.001131 5.322020 4.639871 4.435234 1.453643 16 17 18 19 20 16 C 0.000000 17 C 1.399393 0.000000 18 H 2.952449 2.951740 0.000000 19 H 1.072789 2.262506 3.922346 0.000000 20 H 2.258966 1.073745 3.923060 2.829172 0.000000 21 H 3.061715 3.064759 1.865091 3.845793 3.842890 22 O 2.291308 1.412674 2.083580 3.295310 2.064153 23 O 1.410129 2.291575 2.083114 2.063464 3.291776 21 22 23 21 H 0.000000 22 O 2.074156 0.000000 23 O 2.075027 2.328644 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 0.592712 0.688524 1.458324 2 6 0 0.608009 -0.719369 1.446985 3 6 0 1.006367 -1.359334 0.281998 4 6 0 2.084665 -0.755794 -0.585200 5 6 0 2.076761 0.786580 -0.563423 6 6 0 0.975151 1.353977 0.300391 7 1 0 0.859553 -2.432441 0.169302 8 1 0 0.151353 -1.275748 2.260432 9 1 0 0.125097 1.222741 2.279906 10 1 0 3.064383 -1.122167 -0.210055 11 1 0 2.012197 -1.126519 -1.624553 12 1 0 3.044513 1.151522 -0.156906 13 1 0 2.021983 1.186593 -1.592658 14 1 0 0.813263 2.427506 0.209021 15 6 0 -2.404354 -0.006302 0.327444 16 6 0 -0.623155 -0.694132 -0.962440 17 6 0 -0.621650 0.705197 -0.949132 18 1 0 -2.239409 -0.013759 1.412801 19 1 0 -0.288417 -1.405665 -1.692199 20 1 0 -0.299477 1.423456 -1.679362 21 1 0 -3.449489 -0.007117 -0.006433 22 8 0 -1.752247 1.162765 -0.236371 23 8 0 -1.745576 -1.165824 -0.251002 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9532148 1.0814971 0.9943385 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 382.1446008501 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - exo\TS_berny_endo_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000993 0.000191 0.000524 Ang= 0.13 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) = -0.614762117453E-02 A.U. after 14 cycles NFock= 13 Conv=0.60D-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 0.000053785 0.000090377 -0.000205036 2 6 0.000007900 -0.000027523 -0.000050459 3 6 -0.000071230 0.000050023 0.000049601 4 6 0.000029522 0.000011211 -0.000029825 5 6 -0.000036757 0.000007753 -0.000000357 6 6 0.000134890 -0.000035869 0.000334954 7 1 0.000016474 -0.000020561 0.000014188 8 1 0.000015210 -0.000002201 0.000000383 9 1 0.000010720 0.000003352 0.000000584 10 1 -0.000002173 0.000021492 0.000025109 11 1 0.000074458 -0.000046820 0.000013393 12 1 0.000000674 0.000004254 -0.000010141 13 1 -0.000015743 -0.000006489 -0.000001500 14 1 -0.000001990 -0.000021067 0.000000046 15 6 0.000002197 -0.000031322 -0.000006787 16 6 0.000091281 0.000143495 0.000076522 17 6 -0.000147793 -0.000152888 -0.000146360 18 1 0.000007623 0.000002185 -0.000001424 19 1 -0.000085237 0.000035851 -0.000054293 20 1 -0.000049670 0.000002499 0.000040506 21 1 -0.000001752 -0.000001440 0.000007995 22 8 0.000051413 -0.000015411 -0.000069359 23 8 -0.000083803 -0.000010901 0.000012258 ------------------------------------------------------------------- Cartesian Forces: Max 0.000334954 RMS 0.000070791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000211367 RMS 0.000026234 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 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.06401 0.00141 0.00311 0.00376 0.00512 Eigenvalues --- 0.00863 0.00931 0.00986 0.01176 0.01395 Eigenvalues --- 0.01475 0.01692 0.01785 0.01925 0.02137 Eigenvalues --- 0.02391 0.02498 0.02521 0.02736 0.02819 Eigenvalues --- 0.03458 0.04226 0.04931 0.05015 0.05182 Eigenvalues --- 0.05238 0.05670 0.05747 0.06538 0.06760 Eigenvalues --- 0.07113 0.07543 0.08541 0.08929 0.09882 Eigenvalues --- 0.10200 0.10409 0.10691 0.12523 0.19325 Eigenvalues --- 0.21237 0.22088 0.22827 0.23584 0.23946 Eigenvalues --- 0.24815 0.25116 0.25159 0.26292 0.26601 Eigenvalues --- 0.26866 0.27603 0.28122 0.29757 0.30618 Eigenvalues --- 0.32113 0.32480 0.35440 0.35981 0.42127 Eigenvalues --- 0.53989 0.54613 0.61130 Eigenvectors required to have negative eigenvalues: R17 R8 D87 D81 D85 1 0.52271 0.44610 -0.22864 -0.21458 0.19899 D96 D83 D93 D89 R18 1 0.18779 0.17307 -0.15005 -0.14814 0.13378 RFO step: Lambda0=2.572247462D-07 Lambda=-9.80005443D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00424082 RMS(Int)= 0.00001987 Iteration 2 RMS(Cart)= 0.00001760 RMS(Int)= 0.00001150 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001150 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66078 0.00001 0.00000 -0.00053 -0.00052 2.66025 R2 2.62522 -0.00021 0.00000 -0.00130 -0.00129 2.62393 R3 2.05194 0.00000 0.00000 0.00031 0.00031 2.05225 R4 2.62219 -0.00007 0.00000 0.00142 0.00142 2.62361 R5 2.05258 0.00000 0.00000 -0.00024 -0.00024 2.05235 R6 2.85281 0.00001 0.00000 0.00089 0.00089 2.85370 R7 2.05782 0.00002 0.00000 0.00050 0.00050 2.05832 R8 4.07343 0.00002 0.00000 -0.02464 -0.02466 4.04877 R9 4.46234 0.00002 0.00000 -0.00649 -0.00648 4.45586 R10 2.91499 -0.00002 0.00000 -0.00004 -0.00004 2.91496 R11 2.09990 0.00000 0.00000 0.00003 0.00003 2.09994 R12 2.08979 0.00000 0.00000 -0.00011 -0.00011 2.08968 R13 2.85446 -0.00002 0.00000 -0.00083 -0.00083 2.85363 R14 2.10005 0.00000 0.00000 0.00000 0.00000 2.10005 R15 2.08927 0.00000 0.00000 0.00016 0.00016 2.08943 R16 2.05887 -0.00002 0.00000 -0.00054 -0.00054 2.05833 R17 4.02294 0.00013 0.00000 0.02434 0.02433 4.04727 R18 4.45147 0.00005 0.00000 0.00513 0.00514 4.45661 R19 4.38128 0.00005 0.00000 0.01666 0.01666 4.39794 R20 2.07463 0.00000 0.00000 0.00000 0.00000 2.07463 R21 2.07335 0.00000 0.00000 -0.00001 -0.00001 2.07335 R22 2.74489 0.00000 0.00000 0.00082 0.00081 2.74570 R23 2.74699 -0.00005 0.00000 -0.00104 -0.00105 2.74594 R24 2.64447 -0.00010 0.00000 0.00014 0.00014 2.64461 R25 2.02728 0.00000 0.00000 0.00078 0.00078 2.02806 R26 2.66476 0.00007 0.00000 0.00235 0.00235 2.66711 R27 2.02908 -0.00005 0.00000 -0.00098 -0.00098 2.02811 R28 2.66957 -0.00006 0.00000 -0.00212 -0.00212 2.66745 A1 2.05926 0.00003 0.00000 0.00094 0.00095 2.06021 A2 2.09753 -0.00001 0.00000 -0.00043 -0.00043 2.09710 A3 2.11012 -0.00002 0.00000 -0.00025 -0.00025 2.10986 A4 2.06127 -0.00001 0.00000 -0.00085 -0.00084 2.06042 A5 2.09623 0.00001 0.00000 0.00065 0.00065 2.09688 A6 2.10972 0.00000 0.00000 -0.00003 -0.00003 2.10969 A7 2.09781 -0.00001 0.00000 -0.00237 -0.00241 2.09540 A8 2.09749 0.00001 0.00000 -0.00109 -0.00109 2.09639 A9 1.69647 0.00000 0.00000 0.00455 0.00457 1.70104 A10 2.15741 0.00000 0.00000 0.00577 0.00577 2.16318 A11 2.01620 0.00000 0.00000 -0.00048 -0.00049 2.01571 A12 1.65586 0.00002 0.00000 0.00616 0.00616 1.66201 A13 1.48995 0.00001 0.00000 0.00480 0.00480 1.49475 A14 1.71372 0.00000 0.00000 -0.00094 -0.00094 1.71278 A15 1.39003 0.00001 0.00000 -0.00115 -0.00115 1.38889 A16 1.96923 -0.00002 0.00000 -0.00023 -0.00023 1.96900 A17 1.87969 0.00001 0.00000 -0.00065 -0.00065 1.87904 A18 1.93806 0.00000 0.00000 0.00066 0.00066 1.93872 A19 1.90648 0.00000 0.00000 -0.00012 -0.00012 1.90636 A20 1.92637 0.00002 0.00000 0.00021 0.00021 1.92658 A21 1.83852 0.00000 0.00000 0.00011 0.00011 1.83864 A22 1.96860 0.00000 0.00000 0.00024 0.00023 1.96884 A23 1.90610 0.00000 0.00000 -0.00001 0.00000 1.90610 A24 1.92717 -0.00001 0.00000 -0.00008 -0.00007 1.92710 A25 1.87816 -0.00001 0.00000 0.00054 0.00054 1.87870 A26 1.93942 0.00001 0.00000 -0.00046 -0.00045 1.93896 A27 1.83887 0.00000 0.00000 -0.00025 -0.00025 1.83862 A28 2.09151 0.00002 0.00000 0.00245 0.00241 2.09392 A29 2.09554 0.00000 0.00000 0.00119 0.00119 2.09673 A30 1.70799 0.00000 0.00000 -0.00585 -0.00584 1.70215 A31 2.17207 -0.00003 0.00000 -0.00695 -0.00695 2.16512 A32 2.01587 -0.00001 0.00000 0.00041 0.00040 2.01628 A33 1.66784 -0.00001 0.00000 -0.00471 -0.00471 1.66313 A34 1.49581 0.00001 0.00000 -0.00328 -0.00327 1.49254 A35 1.71087 0.00001 0.00000 0.00107 0.00107 1.71194 A36 1.38986 0.00000 0.00000 0.00104 0.00104 1.39090 A37 1.70400 0.00000 0.00000 -0.00459 -0.00459 1.69941 A38 2.03081 0.00000 0.00000 -0.00003 -0.00003 2.03078 A39 1.89838 0.00000 0.00000 -0.00080 -0.00080 1.89759 A40 1.89641 0.00000 0.00000 0.00082 0.00082 1.89723 A41 1.88613 0.00001 0.00000 -0.00009 -0.00009 1.88604 A42 1.88600 0.00001 0.00000 0.00015 0.00015 1.88616 A43 1.85885 -0.00002 0.00000 -0.00005 -0.00006 1.85879 A44 1.87788 0.00000 0.00000 0.00373 0.00373 1.88161 A45 1.77954 0.00001 0.00000 0.00164 0.00165 1.78119 A46 2.30414 -0.00001 0.00000 -0.00351 -0.00357 2.30057 A47 1.90768 0.00001 0.00000 -0.00153 -0.00155 1.90613 A48 1.94948 0.00000 0.00000 -0.00246 -0.00251 1.94697 A49 1.88718 -0.00001 0.00000 -0.00375 -0.00376 1.88342 A50 1.77772 0.00001 0.00000 0.00064 0.00065 1.77837 A51 2.29529 0.00006 0.00000 0.00407 0.00403 2.29931 A52 1.90480 0.00000 0.00000 0.00137 0.00137 1.90616 A53 1.94615 -0.00005 0.00000 0.00172 0.00167 1.94782 A54 0.96326 -0.00001 0.00000 -0.00070 -0.00072 0.96254 A55 1.78229 0.00001 0.00000 -0.00543 -0.00546 1.77682 A56 1.86968 0.00003 0.00000 0.00009 0.00009 1.86977 A57 1.86990 -0.00001 0.00000 0.00009 0.00010 1.87000 D1 0.00224 0.00000 0.00000 -0.00386 -0.00386 -0.00162 D2 -2.94999 -0.00001 0.00000 -0.00255 -0.00255 -2.95254 D3 2.95272 0.00000 0.00000 -0.00236 -0.00236 2.95036 D4 0.00049 -0.00001 0.00000 -0.00106 -0.00105 -0.00057 D5 -0.62417 0.00000 0.00000 0.00570 0.00570 -0.61846 D6 2.95577 -0.00001 0.00000 -0.00490 -0.00490 2.95088 D7 1.13976 -0.00002 0.00000 -0.00282 -0.00283 1.13694 D8 1.23949 0.00001 0.00000 -0.00251 -0.00249 1.23700 D9 2.70998 0.00000 0.00000 0.00421 0.00421 2.71420 D10 0.00674 -0.00001 0.00000 -0.00638 -0.00639 0.00035 D11 -1.80927 -0.00002 0.00000 -0.00431 -0.00432 -1.81359 D12 -1.70954 0.00000 0.00000 -0.00399 -0.00398 -1.71352 D13 0.61146 0.00000 0.00000 0.00585 0.00584 0.61730 D14 -2.94550 -0.00002 0.00000 -0.00512 -0.00512 -2.95061 D15 -1.13280 -0.00001 0.00000 -0.00366 -0.00366 -1.13646 D16 -1.23749 0.00000 0.00000 -0.00361 -0.00361 -1.24110 D17 -2.72102 0.00001 0.00000 0.00461 0.00460 -2.71642 D18 0.00521 -0.00001 0.00000 -0.00636 -0.00636 -0.00115 D19 1.81790 -0.00001 0.00000 -0.00490 -0.00490 1.81301 D20 1.71321 0.00001 0.00000 -0.00485 -0.00485 1.70836 D21 -0.57246 0.00000 0.00000 -0.01035 -0.01034 -0.58280 D22 1.53294 -0.00002 0.00000 -0.01108 -0.01107 1.52187 D23 -2.74569 -0.00001 0.00000 -0.01096 -0.01096 -2.75665 D24 2.96602 0.00001 0.00000 0.00025 0.00025 2.96626 D25 -1.21177 0.00000 0.00000 -0.00048 -0.00048 -1.21225 D26 0.79279 0.00000 0.00000 -0.00037 -0.00037 0.79242 D27 1.19476 0.00001 0.00000 -0.00172 -0.00171 1.19305 D28 -2.98303 0.00000 0.00000 -0.00245 -0.00244 -2.98547 D29 -0.97847 0.00000 0.00000 -0.00234 -0.00233 -0.98080 D30 1.63609 0.00000 0.00000 -0.00100 -0.00101 1.63509 D31 -2.54169 -0.00001 0.00000 -0.00173 -0.00174 -2.54343 D32 -0.53713 -0.00001 0.00000 -0.00162 -0.00162 -0.53876 D33 1.00529 -0.00002 0.00000 -0.00159 -0.00159 1.00370 D34 -1.00075 -0.00003 0.00000 -0.00203 -0.00203 -1.00279 D35 -1.11184 -0.00001 0.00000 -0.00120 -0.00121 -1.11306 D36 -3.11789 -0.00002 0.00000 -0.00164 -0.00165 -3.11954 D37 3.13477 -0.00001 0.00000 -0.00181 -0.00182 3.13296 D38 1.12873 -0.00002 0.00000 -0.00225 -0.00226 1.12647 D39 2.43673 -0.00001 0.00000 0.00233 0.00235 2.43907 D40 0.28112 0.00000 0.00000 -0.00026 -0.00026 0.28086 D41 -1.76116 0.00001 0.00000 0.00121 0.00122 -1.75994 D42 -0.01894 0.00002 0.00000 0.01203 0.01203 -0.00691 D43 2.06849 0.00001 0.00000 0.01286 0.01286 2.08135 D44 -2.20049 0.00001 0.00000 0.01251 0.01251 -2.18798 D45 -2.10896 0.00002 0.00000 0.01307 0.01307 -2.09588 D46 -0.02153 0.00001 0.00000 0.01390 0.01390 -0.00763 D47 1.99267 0.00001 0.00000 0.01356 0.01356 2.00623 D48 2.16067 0.00002 0.00000 0.01289 0.01289 2.17356 D49 -2.03509 0.00001 0.00000 0.01372 0.01372 -2.02137 D50 -0.02088 0.00001 0.00000 0.01337 0.01337 -0.00751 D51 0.55164 0.00000 0.00000 -0.00170 -0.00169 0.54994 D52 -1.64564 0.00002 0.00000 -0.00205 -0.00204 -1.64768 D53 2.58170 0.00002 0.00000 -0.00207 -0.00207 2.57963 D54 0.60337 -0.00001 0.00000 -0.01027 -0.01027 0.59310 D55 -2.95737 0.00000 0.00000 0.00002 0.00002 -2.95735 D56 -1.18333 0.00000 0.00000 -0.00108 -0.00108 -1.18441 D57 -1.62458 0.00001 0.00000 -0.00057 -0.00056 -1.62514 D58 -1.50013 -0.00001 0.00000 -0.01077 -0.01078 -1.51090 D59 1.22232 0.00000 0.00000 -0.00049 -0.00049 1.22183 D60 2.99636 0.00000 0.00000 -0.00158 -0.00159 2.99477 D61 2.55510 0.00001 0.00000 -0.00107 -0.00106 2.55404 D62 2.77824 -0.00001 0.00000 -0.01054 -0.01055 2.76770 D63 -0.78250 0.00000 0.00000 -0.00026 -0.00026 -0.78276 D64 0.99154 0.00000 0.00000 -0.00135 -0.00136 0.99018 D65 0.55029 0.00001 0.00000 -0.00084 -0.00083 0.54945 D66 -0.99336 0.00000 0.00000 -0.00211 -0.00210 -0.99546 D67 1.01220 0.00001 0.00000 -0.00171 -0.00171 1.01048 D68 1.12199 0.00001 0.00000 -0.00178 -0.00177 1.12022 D69 3.12754 0.00002 0.00000 -0.00138 -0.00138 3.12617 D70 -3.12300 0.00000 0.00000 -0.00214 -0.00214 -3.12513 D71 -1.11744 0.00001 0.00000 -0.00174 -0.00175 -1.11919 D72 -0.39073 0.00000 0.00000 0.00031 0.00031 -0.39042 D73 0.45818 -0.00002 0.00000 -0.00838 -0.00838 0.44981 D74 1.88729 -0.00001 0.00000 0.00183 0.00183 1.88912 D75 -2.17650 0.00000 0.00000 0.00120 0.00120 -2.17529 D76 -0.15371 0.00000 0.00000 0.00131 0.00131 -0.15240 D77 -1.89359 0.00001 0.00000 0.00279 0.00280 -1.89079 D78 2.17160 0.00000 0.00000 0.00219 0.00219 2.17378 D79 0.14873 0.00000 0.00000 0.00224 0.00225 0.15097 D80 -0.00736 0.00000 0.00000 0.00256 0.00256 -0.00480 D81 1.81399 -0.00002 0.00000 -0.01164 -0.01166 1.80234 D82 -1.92766 -0.00001 0.00000 0.00299 0.00300 -1.92466 D83 -1.79808 0.00000 0.00000 -0.01114 -0.01113 -1.80920 D84 0.02328 -0.00002 0.00000 -0.02534 -0.02534 -0.00206 D85 2.56481 -0.00001 0.00000 -0.01071 -0.01069 2.55413 D86 1.91185 0.00002 0.00000 0.00557 0.00556 1.91741 D87 -2.54998 0.00000 0.00000 -0.00863 -0.00865 -2.55863 D88 -0.00845 0.00001 0.00000 0.00600 0.00600 -0.00245 D89 1.20142 0.00002 0.00000 0.01548 0.01544 1.21686 D90 -2.51860 0.00000 0.00000 -0.00132 -0.00132 -2.51992 D91 1.89518 0.00000 0.00000 -0.00070 -0.00070 1.89447 D92 -0.08886 -0.00001 0.00000 -0.00509 -0.00509 -0.09395 D93 -2.78556 0.00001 0.00000 0.00842 0.00843 -2.77713 D94 -1.89023 0.00000 0.00000 -0.00110 -0.00109 -1.89131 D95 0.10232 -0.00001 0.00000 -0.00448 -0.00449 0.09783 D96 2.77209 0.00003 0.00000 0.00792 0.00791 2.78000 Item Value Threshold Converged? Maximum Force 0.000211 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.016474 0.001800 NO RMS Displacement 0.004243 0.001200 NO Predicted change in Energy=-4.803486D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.585828 0.677611 1.467835 2 6 0 0.603427 -0.729716 1.438376 3 6 0 1.005335 -1.353256 0.264835 4 6 0 2.089987 -0.736834 -0.586048 5 6 0 2.075232 0.805187 -0.549286 6 6 0 0.973379 1.359390 0.321983 7 1 0 0.864585 -2.426118 0.140153 8 1 0 0.145358 -1.297809 2.242714 9 1 0 0.113735 1.200105 2.294598 10 1 0 3.067166 -1.102655 -0.203757 11 1 0 2.030284 -1.097836 -1.629565 12 1 0 3.042544 1.170532 -0.142090 13 1 0 2.015947 1.214861 -1.574555 14 1 0 0.806400 2.432724 0.241529 15 6 0 -2.407070 -0.029395 0.317005 16 6 0 -0.613603 -0.689367 -0.971558 17 6 0 -0.626190 0.709799 -0.945453 18 1 0 -2.246268 -0.047039 1.402868 19 1 0 -0.277305 -1.388158 -1.713419 20 1 0 -0.300874 1.440743 -1.660794 21 1 0 -3.450888 -0.033608 -0.020932 22 8 0 -1.760885 1.150928 -0.231065 23 8 0 -1.738085 -1.177097 -0.271815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407746 0.000000 3 C 2.397419 1.388355 0.000000 4 C 2.912316 2.511614 1.510115 0.000000 5 C 2.510653 2.910831 2.542902 1.542530 0.000000 6 C 1.388522 2.397407 2.713436 2.542733 1.510077 7 H 3.387267 2.152061 1.089215 2.209673 3.518852 8 H 2.167195 1.086055 2.157462 3.478242 3.992777 9 H 1.086006 2.167285 3.381500 3.994425 3.477227 10 H 3.481466 2.984241 2.129208 1.111238 2.177885 11 H 3.851305 3.403482 2.168988 1.105809 2.188725 12 H 2.978303 3.472479 3.268840 2.177730 1.111296 13 H 3.404411 3.854134 3.316612 2.189005 1.105678 14 H 2.152417 3.387428 3.791274 3.518320 2.210022 15 C 3.283550 3.288010 3.660579 4.641066 4.640907 16 C 3.042679 2.700105 2.142516 2.731349 3.105131 17 C 2.700737 3.044143 2.895318 3.098312 2.731982 18 H 2.924056 2.930541 3.684324 4.820240 4.817941 19 H 3.890087 3.338121 2.357939 2.701715 3.420585 20 H 3.340198 3.890180 3.636022 3.407805 2.699122 21 H 4.360886 4.364816 4.656292 5.613838 5.614333 22 O 2.935532 3.451641 3.764150 4.303356 3.864789 23 O 3.444836 2.933868 2.800960 3.866097 4.306719 6 7 8 9 10 6 C 0.000000 7 H 3.791434 0.000000 8 H 3.381646 2.492215 0.000000 9 H 2.157677 4.284262 2.498653 0.000000 10 H 3.274449 2.592526 3.815792 4.501915 0.000000 11 H 3.311125 2.501017 4.311320 4.934850 1.762973 12 H 2.128962 4.214150 4.491513 3.810020 2.274157 13 H 2.169031 4.185999 4.938032 4.311494 2.890507 14 H 1.089220 4.860247 4.284693 2.492836 4.219981 15 C 3.654611 4.059468 3.439784 3.431764 5.602708 16 C 2.896405 2.537172 3.358239 3.842772 3.782642 17 C 2.141724 3.637984 3.845801 3.359438 4.180428 18 H 3.675932 4.114835 2.826595 2.814279 5.650500 19 H 3.640892 2.411846 3.979673 4.787089 3.680500 20 H 2.358335 4.422026 4.789171 3.984336 4.464921 21 H 4.651040 4.936938 4.433427 4.426089 6.607671 22 O 2.797412 4.452656 3.968584 3.145726 5.328176 23 O 3.760106 2.916104 3.144008 3.958131 4.806309 11 12 13 14 15 11 H 0.000000 12 H 2.895297 0.000000 13 H 2.313396 1.762902 0.000000 14 H 4.178963 2.596273 2.498870 0.000000 15 C 4.961936 5.599008 4.968828 4.048965 0.000000 16 C 2.754988 4.185051 3.302154 3.638054 2.304882 17 C 3.285180 3.783818 2.762561 2.535687 2.304722 18 H 5.346842 5.642775 5.350132 4.100819 1.097847 19 H 2.327292 4.476313 3.471887 4.426667 3.241104 20 H 3.446688 3.682108 2.329403 2.414314 3.241767 21 H 5.810639 6.605248 5.818823 4.927086 1.097167 22 O 4.624468 4.804293 4.009178 2.908144 1.452962 23 O 4.006292 5.327533 4.638033 4.446204 1.453090 16 17 18 19 20 16 C 0.000000 17 C 1.399466 0.000000 18 H 2.952301 2.951622 0.000000 19 H 1.073203 2.261176 3.922584 0.000000 20 H 2.260578 1.073229 3.922254 2.829488 0.000000 21 H 3.063315 3.063709 1.865073 3.843299 3.845185 22 O 2.291565 1.411551 2.083377 3.293226 2.063916 23 O 1.411375 2.291392 2.083230 2.063164 3.293618 21 22 23 21 H 0.000000 22 O 2.074462 0.000000 23 O 2.074658 2.328493 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 0.598747 0.700061 1.453905 2 6 0 0.602298 -0.707678 1.450961 3 6 0 0.993643 -1.357199 0.287989 4 6 0 2.081174 -0.767768 -0.578206 5 6 0 2.081829 0.774743 -0.570513 6 6 0 0.988767 1.356226 0.294024 7 1 0 0.841812 -2.430762 0.184084 8 1 0 0.141620 -1.255916 2.267494 9 1 0 0.134931 1.242723 2.272318 10 1 0 3.056098 -1.136047 -0.192530 11 1 0 2.014018 -1.147757 -1.614503 12 1 0 3.054221 1.138031 -0.173707 13 1 0 2.022791 1.165594 -1.603119 14 1 0 0.832129 2.429465 0.193908 15 6 0 -2.405265 0.001374 0.327207 16 6 0 -0.623228 -0.700615 -0.954991 17 6 0 -0.621860 0.698851 -0.955265 18 1 0 -2.240608 0.002593 1.412636 19 1 0 -0.296629 -1.416581 -1.684711 20 1 0 -0.291983 1.412903 -1.685423 21 1 0 -3.450324 0.001204 -0.006901 22 8 0 -1.749465 1.164657 -0.245329 23 8 0 -1.749875 -1.163834 -0.242198 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9537724 1.0810228 0.9938303 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 382.1240113297 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - exo\TS_berny_endo_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.003897 0.000000 0.001815 Ang= 0.49 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) = -0.615239866170E-02 A.U. after 15 cycles NFock= 14 Conv=0.53D-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 0.000076365 0.000277645 -0.000096646 2 6 0.000003092 -0.000201484 -0.000049426 3 6 -0.000012059 0.000005123 0.000100605 4 6 -0.000036901 -0.000015652 -0.000026871 5 6 -0.000032045 0.000008884 -0.000007887 6 6 -0.000039049 -0.000087538 0.000170798 7 1 0.000000035 -0.000009690 0.000001054 8 1 0.000017574 -0.000005165 0.000006258 9 1 0.000002630 0.000002615 -0.000000275 10 1 -0.000002049 0.000015389 0.000009501 11 1 0.000024660 -0.000031724 0.000039294 12 1 -0.000002852 0.000006973 0.000005282 13 1 -0.000000122 -0.000002085 -0.000003822 14 1 0.000003826 -0.000009380 0.000011943 15 6 0.000013439 -0.000014159 0.000011671 16 6 -0.000007597 0.000180601 -0.000017170 17 6 -0.000014664 -0.000150119 -0.000055014 18 1 0.000006781 -0.000001138 0.000004123 19 1 -0.000006082 0.000039196 -0.000048346 20 1 -0.000081432 0.000001574 -0.000026831 21 1 -0.000002637 0.000000555 0.000005053 22 8 0.000085289 0.000018502 -0.000023513 23 8 0.000003795 -0.000028924 -0.000009780 ------------------------------------------------------------------- Cartesian Forces: Max 0.000277645 RMS 0.000062730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000174920 RMS 0.000024447 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.06533 0.00127 0.00324 0.00378 0.00514 Eigenvalues --- 0.00863 0.00927 0.00983 0.01177 0.01398 Eigenvalues --- 0.01470 0.01688 0.01788 0.01949 0.02137 Eigenvalues --- 0.02394 0.02499 0.02534 0.02741 0.02823 Eigenvalues --- 0.03461 0.04229 0.04932 0.05027 0.05182 Eigenvalues --- 0.05243 0.05670 0.05759 0.06538 0.06760 Eigenvalues --- 0.07114 0.07542 0.08541 0.08929 0.09881 Eigenvalues --- 0.10204 0.10409 0.10691 0.12521 0.19328 Eigenvalues --- 0.21228 0.22088 0.22830 0.23583 0.23946 Eigenvalues --- 0.24816 0.25116 0.25159 0.26293 0.26602 Eigenvalues --- 0.26866 0.27602 0.28122 0.29755 0.30618 Eigenvalues --- 0.32108 0.32482 0.35441 0.35998 0.42131 Eigenvalues --- 0.53988 0.54610 0.61124 Eigenvectors required to have negative eigenvalues: R17 R8 D87 D81 D85 1 0.52796 0.44183 -0.22852 -0.21555 0.19745 D96 D83 D93 D89 R18 1 0.18837 0.17123 -0.14943 -0.14467 0.13656 RFO step: Lambda0=7.385588192D-08 Lambda=-1.60846551D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00158744 RMS(Int)= 0.00000201 Iteration 2 RMS(Cart)= 0.00000202 RMS(Int)= 0.00000086 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000086 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66025 0.00017 0.00000 0.00037 0.00037 2.66063 R2 2.62393 -0.00015 0.00000 -0.00035 -0.00035 2.62358 R3 2.05225 0.00000 0.00000 0.00002 0.00002 2.05227 R4 2.62361 -0.00006 0.00000 0.00012 0.00012 2.62373 R5 2.05235 0.00000 0.00000 -0.00008 -0.00008 2.05227 R6 2.85370 -0.00002 0.00000 -0.00001 -0.00001 2.85370 R7 2.05832 0.00001 0.00000 0.00010 0.00010 2.05841 R8 4.04877 0.00002 0.00000 -0.00329 -0.00329 4.04548 R9 4.45586 0.00003 0.00000 0.00132 0.00132 4.45718 R10 2.91496 0.00000 0.00000 0.00004 0.00004 2.91500 R11 2.09994 0.00000 0.00000 0.00000 0.00000 2.09993 R12 2.08968 -0.00002 0.00000 -0.00008 -0.00008 2.08959 R13 2.85363 -0.00002 0.00000 -0.00005 -0.00005 2.85358 R14 2.10005 0.00000 0.00000 0.00002 0.00002 2.10006 R15 2.08943 0.00000 0.00000 0.00001 0.00001 2.08944 R16 2.05833 -0.00001 0.00000 -0.00007 -0.00007 2.05826 R17 4.04727 0.00002 0.00000 0.00308 0.00307 4.05035 R18 4.45661 0.00004 0.00000 0.00302 0.00302 4.45962 R19 4.39794 -0.00001 0.00000 -0.00218 -0.00218 4.39577 R20 2.07463 0.00001 0.00000 0.00001 0.00001 2.07464 R21 2.07335 0.00000 0.00000 -0.00001 -0.00001 2.07334 R22 2.74570 0.00001 0.00000 0.00025 0.00025 2.74595 R23 2.74594 -0.00001 0.00000 -0.00007 -0.00007 2.74587 R24 2.64461 -0.00011 0.00000 -0.00016 -0.00016 2.64445 R25 2.02806 0.00000 0.00000 0.00020 0.00020 2.02826 R26 2.66711 -0.00001 0.00000 0.00025 0.00025 2.66736 R27 2.02811 -0.00002 0.00000 -0.00010 -0.00010 2.02800 R28 2.66745 -0.00007 0.00000 -0.00037 -0.00037 2.66708 A1 2.06021 -0.00001 0.00000 0.00002 0.00002 2.06023 A2 2.09710 0.00001 0.00000 -0.00014 -0.00014 2.09695 A3 2.10986 0.00000 0.00000 0.00010 0.00010 2.10997 A4 2.06042 -0.00002 0.00000 -0.00017 -0.00017 2.06025 A5 2.09688 0.00001 0.00000 0.00006 0.00006 2.09694 A6 2.10969 0.00001 0.00000 0.00014 0.00015 2.10983 A7 2.09540 0.00000 0.00000 -0.00037 -0.00037 2.09503 A8 2.09639 0.00000 0.00000 -0.00017 -0.00017 2.09622 A9 1.70104 0.00001 0.00000 0.00156 0.00156 1.70260 A10 2.16318 0.00000 0.00000 0.00175 0.00175 2.16493 A11 2.01571 0.00000 0.00000 -0.00001 -0.00001 2.01570 A12 1.66201 -0.00001 0.00000 -0.00021 -0.00021 1.66181 A13 1.49475 -0.00001 0.00000 -0.00114 -0.00114 1.49361 A14 1.71278 0.00001 0.00000 -0.00007 -0.00007 1.71272 A15 1.38889 0.00001 0.00000 0.00072 0.00072 1.38960 A16 1.96900 0.00000 0.00000 -0.00008 -0.00008 1.96892 A17 1.87904 0.00000 0.00000 -0.00004 -0.00004 1.87900 A18 1.93872 0.00001 0.00000 -0.00003 -0.00003 1.93869 A19 1.90636 0.00001 0.00000 -0.00002 -0.00002 1.90635 A20 1.92658 -0.00001 0.00000 0.00016 0.00016 1.92674 A21 1.83864 0.00000 0.00000 0.00001 0.00001 1.83865 A22 1.96884 0.00001 0.00000 0.00005 0.00005 1.96889 A23 1.90610 0.00001 0.00000 0.00000 0.00000 1.90610 A24 1.92710 -0.00001 0.00000 0.00001 0.00001 1.92711 A25 1.87870 -0.00002 0.00000 -0.00003 -0.00003 1.87867 A26 1.93896 0.00001 0.00000 0.00002 0.00002 1.93898 A27 1.83862 0.00000 0.00000 -0.00006 -0.00006 1.83856 A28 2.09392 0.00001 0.00000 0.00037 0.00037 2.09429 A29 2.09673 -0.00002 0.00000 0.00009 0.00009 2.09681 A30 1.70215 0.00002 0.00000 -0.00013 -0.00013 1.70202 A31 2.16512 0.00001 0.00000 -0.00071 -0.00071 2.16440 A32 2.01628 0.00000 0.00000 0.00004 0.00004 2.01631 A33 1.66313 -0.00002 0.00000 -0.00100 -0.00100 1.66213 A34 1.49254 -0.00001 0.00000 0.00011 0.00011 1.49265 A35 1.71194 0.00001 0.00000 -0.00007 -0.00007 1.71186 A36 1.39090 0.00000 0.00000 -0.00058 -0.00058 1.39032 A37 1.69941 0.00000 0.00000 0.00016 0.00016 1.69957 A38 2.03078 0.00000 0.00000 0.00001 0.00001 2.03079 A39 1.89759 0.00000 0.00000 -0.00016 -0.00016 1.89743 A40 1.89723 0.00000 0.00000 0.00018 0.00018 1.89741 A41 1.88604 0.00000 0.00000 -0.00001 -0.00001 1.88603 A42 1.88616 0.00000 0.00000 -0.00004 -0.00004 1.88611 A43 1.85879 -0.00001 0.00000 0.00002 0.00002 1.85881 A44 1.88161 0.00002 0.00000 0.00101 0.00101 1.88261 A45 1.78119 -0.00004 0.00000 -0.00202 -0.00202 1.77916 A46 2.30057 -0.00001 0.00000 -0.00115 -0.00115 2.29942 A47 1.90613 0.00002 0.00000 -0.00005 -0.00005 1.90608 A48 1.94697 -0.00001 0.00000 0.00026 0.00026 1.94723 A49 1.88342 0.00001 0.00000 -0.00096 -0.00096 1.88246 A50 1.77837 -0.00005 0.00000 -0.00075 -0.00075 1.77762 A51 2.29931 0.00002 0.00000 0.00051 0.00051 2.29982 A52 1.90616 0.00003 0.00000 0.00021 0.00020 1.90637 A53 1.94782 -0.00004 0.00000 0.00009 0.00009 1.94791 A54 0.96254 -0.00001 0.00000 0.00007 0.00006 0.96260 A55 1.77682 -0.00001 0.00000 0.00002 0.00002 1.77684 A56 1.86977 -0.00001 0.00000 -0.00003 -0.00003 1.86974 A57 1.87000 -0.00003 0.00000 -0.00015 -0.00015 1.86985 D1 -0.00162 0.00001 0.00000 0.00001 0.00001 -0.00161 D2 -2.95254 0.00001 0.00000 -0.00020 -0.00020 -2.95275 D3 2.95036 0.00000 0.00000 -0.00006 -0.00006 2.95029 D4 -0.00057 0.00000 0.00000 -0.00028 -0.00028 -0.00085 D5 -0.61846 -0.00001 0.00000 0.00047 0.00047 -0.61800 D6 2.95088 0.00000 0.00000 -0.00085 -0.00085 2.95002 D7 1.13694 -0.00002 0.00000 -0.00070 -0.00070 1.13623 D8 1.23700 0.00000 0.00000 0.00038 0.00038 1.23738 D9 2.71420 0.00000 0.00000 0.00057 0.00057 2.71477 D10 0.00035 0.00001 0.00000 -0.00075 -0.00075 -0.00040 D11 -1.81359 -0.00001 0.00000 -0.00060 -0.00060 -1.81419 D12 -1.71352 0.00001 0.00000 0.00048 0.00048 -1.71304 D13 0.61730 0.00000 0.00000 0.00082 0.00082 0.61813 D14 -2.95061 0.00000 0.00000 -0.00066 -0.00066 -2.95127 D15 -1.13646 0.00001 0.00000 0.00020 0.00020 -1.13626 D16 -1.24110 0.00002 0.00000 0.00139 0.00140 -1.23971 D17 -2.71642 0.00000 0.00000 0.00103 0.00103 -2.71539 D18 -0.00115 0.00000 0.00000 -0.00045 -0.00045 -0.00160 D19 1.81301 0.00002 0.00000 0.00041 0.00041 1.81341 D20 1.70836 0.00002 0.00000 0.00160 0.00160 1.70996 D21 -0.58280 -0.00001 0.00000 -0.00220 -0.00220 -0.58500 D22 1.52187 -0.00001 0.00000 -0.00230 -0.00230 1.51957 D23 -2.75665 -0.00001 0.00000 -0.00233 -0.00233 -2.75897 D24 2.96626 -0.00001 0.00000 -0.00075 -0.00075 2.96551 D25 -1.21225 0.00000 0.00000 -0.00085 -0.00085 -1.21311 D26 0.79242 0.00000 0.00000 -0.00088 -0.00088 0.79154 D27 1.19305 -0.00001 0.00000 -0.00057 -0.00057 1.19247 D28 -2.98547 -0.00001 0.00000 -0.00067 -0.00067 -2.98614 D29 -0.98080 -0.00001 0.00000 -0.00070 -0.00070 -0.98149 D30 1.63509 -0.00001 0.00000 -0.00098 -0.00098 1.63410 D31 -2.54343 -0.00001 0.00000 -0.00108 -0.00108 -2.54451 D32 -0.53876 -0.00001 0.00000 -0.00111 -0.00111 -0.53986 D33 1.00370 0.00000 0.00000 -0.00234 -0.00234 1.00135 D34 -1.00279 -0.00001 0.00000 -0.00175 -0.00175 -1.00454 D35 -1.11306 0.00000 0.00000 -0.00221 -0.00221 -1.11527 D36 -3.11954 -0.00001 0.00000 -0.00162 -0.00162 -3.12117 D37 3.13296 0.00000 0.00000 -0.00215 -0.00215 3.13081 D38 1.12647 -0.00001 0.00000 -0.00156 -0.00156 1.12492 D39 2.43907 0.00000 0.00000 -0.00005 -0.00005 2.43902 D40 0.28086 0.00000 0.00000 0.00066 0.00066 0.28152 D41 -1.75994 0.00000 0.00000 0.00051 0.00052 -1.75942 D42 -0.00691 0.00001 0.00000 0.00256 0.00255 -0.00436 D43 2.08135 0.00000 0.00000 0.00255 0.00255 2.08390 D44 -2.18798 0.00000 0.00000 0.00249 0.00249 -2.18549 D45 -2.09588 0.00001 0.00000 0.00267 0.00267 -2.09321 D46 -0.00763 0.00000 0.00000 0.00267 0.00267 -0.00496 D47 2.00623 0.00000 0.00000 0.00260 0.00260 2.00884 D48 2.17356 0.00001 0.00000 0.00258 0.00258 2.17614 D49 -2.02137 0.00001 0.00000 0.00258 0.00257 -2.01880 D50 -0.00751 0.00001 0.00000 0.00251 0.00251 -0.00500 D51 0.54994 0.00002 0.00000 0.00158 0.00158 0.55152 D52 -1.64768 0.00002 0.00000 0.00159 0.00159 -1.64609 D53 2.57963 0.00002 0.00000 0.00152 0.00153 2.58116 D54 0.59310 0.00002 0.00000 -0.00182 -0.00182 0.59128 D55 -2.95735 0.00000 0.00000 -0.00056 -0.00056 -2.95791 D56 -1.18441 0.00000 0.00000 -0.00114 -0.00114 -1.18555 D57 -1.62514 0.00001 0.00000 -0.00116 -0.00116 -1.62630 D58 -1.51090 0.00001 0.00000 -0.00183 -0.00183 -1.51274 D59 1.22183 0.00000 0.00000 -0.00057 -0.00057 1.22126 D60 2.99477 0.00000 0.00000 -0.00115 -0.00115 2.99362 D61 2.55404 0.00000 0.00000 -0.00117 -0.00117 2.55287 D62 2.76770 0.00001 0.00000 -0.00176 -0.00176 2.76594 D63 -0.78276 0.00000 0.00000 -0.00049 -0.00049 -0.78325 D64 0.99018 0.00000 0.00000 -0.00107 -0.00107 0.98911 D65 0.54945 0.00000 0.00000 -0.00110 -0.00110 0.54836 D66 -0.99546 -0.00001 0.00000 -0.00184 -0.00184 -0.99730 D67 1.01048 0.00000 0.00000 -0.00231 -0.00231 1.00817 D68 1.12022 0.00000 0.00000 -0.00170 -0.00169 1.11853 D69 3.12617 0.00001 0.00000 -0.00217 -0.00217 3.12399 D70 -3.12513 0.00000 0.00000 -0.00188 -0.00188 -3.12701 D71 -1.11919 0.00001 0.00000 -0.00235 -0.00235 -1.12154 D72 -0.39042 0.00000 0.00000 -0.00092 -0.00092 -0.39134 D73 0.44981 -0.00001 0.00000 -0.00423 -0.00423 0.44557 D74 1.88912 -0.00001 0.00000 0.00057 0.00057 1.88969 D75 -2.17529 0.00000 0.00000 0.00047 0.00047 -2.17482 D76 -0.15240 0.00000 0.00000 0.00043 0.00043 -0.15197 D77 -1.89079 0.00001 0.00000 0.00070 0.00070 -1.89009 D78 2.17378 0.00001 0.00000 0.00060 0.00060 2.17438 D79 0.15097 0.00001 0.00000 0.00061 0.00061 0.15158 D80 -0.00480 0.00000 0.00000 0.00241 0.00242 -0.00239 D81 1.80234 0.00004 0.00000 0.00199 0.00199 1.80433 D82 -1.92466 0.00004 0.00000 0.00365 0.00365 -1.92101 D83 -1.80920 -0.00003 0.00000 -0.00124 -0.00123 -1.81044 D84 -0.00206 0.00002 0.00000 -0.00166 -0.00166 -0.00372 D85 2.55413 0.00002 0.00000 0.00000 0.00000 2.55413 D86 1.91741 -0.00003 0.00000 0.00054 0.00054 1.91795 D87 -2.55863 0.00001 0.00000 0.00011 0.00011 -2.55852 D88 -0.00245 0.00001 0.00000 0.00178 0.00178 -0.00067 D89 1.21686 0.00003 0.00000 0.00490 0.00490 1.22176 D90 -2.51992 0.00004 0.00000 0.00301 0.00301 -2.51692 D91 1.89447 -0.00001 0.00000 -0.00132 -0.00132 1.89315 D92 -0.09395 -0.00001 0.00000 -0.00147 -0.00147 -0.09542 D93 -2.77713 -0.00002 0.00000 0.00041 0.00041 -2.77672 D94 -1.89131 0.00000 0.00000 0.00001 0.00001 -1.89131 D95 0.09783 0.00000 0.00000 -0.00135 -0.00135 0.09648 D96 2.78000 0.00001 0.00000 0.00010 0.00010 2.78010 Item Value Threshold Converged? Maximum Force 0.000175 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.006102 0.001800 NO RMS Displacement 0.001587 0.001200 NO Predicted change in Energy=-7.673776D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.586163 0.678736 1.468099 2 6 0 0.602051 -0.728809 1.438568 3 6 0 1.003116 -1.352594 0.264796 4 6 0 2.089168 -0.737384 -0.585172 5 6 0 2.074926 0.804694 -0.549704 6 6 0 0.974341 1.360034 0.322397 7 1 0 0.861582 -2.425427 0.140315 8 1 0 0.143595 -1.296418 2.242970 9 1 0 0.114709 1.201633 2.294984 10 1 0 3.065659 -1.103228 -0.201154 11 1 0 2.030765 -1.099377 -1.628373 12 1 0 3.042851 1.170092 -0.143986 13 1 0 2.014590 1.213526 -1.575255 14 1 0 0.807972 2.433403 0.241629 15 6 0 -2.405549 -0.031455 0.317404 16 6 0 -0.612348 -0.688412 -0.972968 17 6 0 -0.626683 0.710636 -0.946051 18 1 0 -2.243794 -0.050268 1.403109 19 1 0 -0.276026 -1.385485 -1.716587 20 1 0 -0.302452 1.442764 -1.660589 21 1 0 -3.449652 -0.035859 -0.019641 22 8 0 -1.760518 1.150120 -0.229673 23 8 0 -1.736425 -1.177929 -0.273559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407944 0.000000 3 C 2.397518 1.388417 0.000000 4 C 2.912103 2.511397 1.510111 0.000000 5 C 2.510739 2.911051 2.542848 1.542552 0.000000 6 C 1.388338 2.397437 2.713392 2.542771 1.510050 7 H 3.387432 2.152053 1.089265 2.209703 3.518808 8 H 2.167377 1.086013 2.157570 3.477954 3.992962 9 H 1.086015 2.167385 3.381569 3.994192 3.477393 10 H 3.479900 2.982992 2.129172 1.111236 2.177891 11 H 3.851844 3.403626 2.168933 1.105766 2.188826 12 H 2.979188 3.473875 3.269796 2.177756 1.111307 13 H 3.404175 3.853707 3.315695 2.189035 1.105684 14 H 2.152275 3.387425 3.791093 3.518374 2.209994 15 C 3.283110 3.284657 3.656115 4.638476 4.639577 16 C 3.043737 2.700352 2.140776 2.729647 3.103218 17 C 2.701877 3.044372 2.894704 3.098845 2.732147 18 H 2.923068 2.925834 3.678890 4.816632 4.816200 19 H 3.891864 3.340246 2.358636 2.700792 3.418402 20 H 3.340969 3.890840 3.636708 3.410193 2.700578 21 H 4.360254 4.361519 4.652079 5.611639 5.613239 22 O 2.934544 3.448933 3.761084 4.302225 3.864243 23 O 3.446011 2.932841 2.797395 3.863463 4.305048 6 7 8 9 10 6 C 0.000000 7 H 3.791515 0.000000 8 H 3.381639 2.492254 0.000000 9 H 2.157581 4.284388 2.498759 0.000000 10 H 3.273436 2.592830 3.814384 4.500133 0.000000 11 H 3.312135 2.500731 4.311327 4.935448 1.762944 12 H 2.128926 4.215035 4.492985 3.810982 2.274154 13 H 2.169025 4.185043 4.937539 4.311432 2.891409 14 H 1.089184 4.860182 4.284662 2.492818 4.219119 15 C 3.655122 4.054209 3.435997 3.432641 5.599260 16 C 2.896841 2.535565 3.359074 3.844528 3.780940 17 C 2.143351 3.637309 3.845966 3.360811 4.180713 18 H 3.676041 4.108453 2.820972 2.815179 5.645589 19 H 3.641257 2.413237 3.982726 4.789421 3.680090 20 H 2.359932 4.422797 4.789557 3.984812 4.467236 21 H 4.651582 4.931770 4.429429 4.426459 6.604657 22 O 2.797910 4.449364 3.965497 3.145318 5.326385 23 O 3.760940 2.911560 3.143475 3.960609 4.803210 11 12 13 14 15 11 H 0.000000 12 H 2.894514 0.000000 13 H 2.313569 1.762878 0.000000 14 H 4.180031 2.596023 2.499019 0.000000 15 C 4.960584 5.598362 4.966867 4.050677 0.000000 16 C 2.753997 4.183507 3.298625 3.638445 2.304826 17 C 3.286904 3.784163 2.761362 2.537074 2.304644 18 H 5.344377 5.641931 5.348052 4.102552 1.097850 19 H 2.326140 4.474259 3.467240 4.426462 3.241201 20 H 3.450713 3.683135 2.329918 2.415127 3.241728 21 H 5.809824 6.604723 5.817116 4.928780 1.097164 22 O 4.624979 4.804175 4.008249 2.909653 1.453092 23 O 4.004175 5.326487 4.635038 4.447594 1.453054 16 17 18 19 20 16 C 0.000000 17 C 1.399381 0.000000 18 H 2.952048 2.951708 0.000000 19 H 1.073309 2.260621 3.922680 0.000000 20 H 2.260702 1.073174 3.922270 2.828927 0.000000 21 H 3.063486 3.063436 1.865079 3.843568 3.844984 22 O 2.291502 1.411356 2.083379 3.293011 2.063763 23 O 1.411505 2.291386 2.083328 2.063534 3.293655 21 22 23 21 H 0.000000 22 O 2.074567 0.000000 23 O 2.074595 2.328587 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 0.599560 0.703589 1.452811 2 6 0 0.600388 -0.704355 1.452529 3 6 0 0.990369 -1.356647 0.290577 4 6 0 2.079674 -0.770881 -0.575869 5 6 0 2.081942 0.771665 -0.572460 6 6 0 0.990619 1.356745 0.291801 7 1 0 0.836980 -2.430260 0.188960 8 1 0 0.138972 -1.250192 2.270198 9 1 0 0.136812 1.248566 2.270303 10 1 0 3.053668 -1.139091 -0.187794 11 1 0 2.013489 -1.153825 -1.611095 12 1 0 3.055218 1.135041 -0.177880 13 1 0 2.022077 1.159722 -1.606078 14 1 0 0.835354 2.429922 0.189299 15 6 0 -2.403852 0.001682 0.327795 16 6 0 -0.622616 -0.701086 -0.954991 17 6 0 -0.621991 0.698293 -0.957153 18 1 0 -2.238205 0.003702 1.413074 19 1 0 -0.296527 -1.417016 -1.685130 20 1 0 -0.292706 1.411908 -1.687925 21 1 0 -3.449208 0.001444 -0.005370 22 8 0 -1.748381 1.164669 -0.246051 23 8 0 -1.749177 -1.163914 -0.241550 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9531896 1.0816434 0.9944931 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 382.1515142010 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - exo\TS_berny_endo_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000916 0.000022 0.000308 Ang= 0.11 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) = -0.615320279940E-02 A.U. after 12 cycles NFock= 11 Conv=0.54D-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 0.000029374 0.000066870 -0.000069624 2 6 0.000010481 -0.000030949 -0.000052939 3 6 0.000022110 -0.000017772 0.000082308 4 6 0.000017193 0.000010291 -0.000022182 5 6 -0.000005064 0.000010715 0.000003882 6 6 -0.000000009 -0.000040659 0.000059173 7 1 -0.000011100 -0.000001805 -0.000005300 8 1 0.000009497 -0.000002995 0.000001996 9 1 0.000004343 0.000001512 -0.000000136 10 1 0.000004131 0.000016471 0.000008229 11 1 0.000033622 -0.000022439 0.000018458 12 1 -0.000002782 0.000000457 0.000001360 13 1 -0.000002985 -0.000001780 -0.000000269 14 1 0.000011737 -0.000001504 0.000010031 15 6 -0.000005496 -0.000003504 -0.000007472 16 6 -0.000034554 0.000077997 -0.000012446 17 6 0.000002854 -0.000074766 0.000020421 18 1 0.000004734 -0.000001017 -0.000002072 19 1 -0.000017619 0.000015604 0.000002826 20 1 -0.000031356 0.000003707 -0.000001855 21 1 -0.000002118 0.000001179 0.000005527 22 8 0.000001097 -0.000006155 -0.000014341 23 8 -0.000038093 0.000000542 -0.000025576 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082308 RMS 0.000026438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000085211 RMS 0.000011778 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.06577 0.00021 0.00282 0.00411 0.00523 Eigenvalues --- 0.00870 0.00927 0.00985 0.01190 0.01420 Eigenvalues --- 0.01487 0.01694 0.01784 0.01968 0.02144 Eigenvalues --- 0.02399 0.02499 0.02562 0.02744 0.02833 Eigenvalues --- 0.03460 0.04233 0.04933 0.05041 0.05191 Eigenvalues --- 0.05242 0.05667 0.05759 0.06539 0.06757 Eigenvalues --- 0.07113 0.07543 0.08540 0.08928 0.09880 Eigenvalues --- 0.10202 0.10408 0.10690 0.12520 0.19323 Eigenvalues --- 0.21225 0.22088 0.22828 0.23582 0.23946 Eigenvalues --- 0.24814 0.25116 0.25159 0.26292 0.26601 Eigenvalues --- 0.26866 0.27602 0.28122 0.29755 0.30618 Eigenvalues --- 0.32102 0.32482 0.35441 0.35959 0.42127 Eigenvalues --- 0.53987 0.54603 0.61093 Eigenvectors required to have negative eigenvalues: R17 R8 D87 D81 D85 1 0.53857 0.43210 -0.22897 -0.21304 0.19673 D96 D83 D93 R18 D89 1 0.18942 0.16866 -0.14808 0.14314 -0.13260 RFO step: Lambda0=4.808031074D-08 Lambda=-3.02100620D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00863042 RMS(Int)= 0.00005226 Iteration 2 RMS(Cart)= 0.00005802 RMS(Int)= 0.00001858 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001858 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66063 0.00003 0.00000 -0.00014 -0.00012 2.66051 R2 2.62358 -0.00009 0.00000 -0.00145 -0.00143 2.62215 R3 2.05227 0.00000 0.00000 0.00029 0.00029 2.05256 R4 2.62373 -0.00005 0.00000 0.00078 0.00079 2.62452 R5 2.05227 0.00000 0.00000 -0.00019 -0.00019 2.05208 R6 2.85370 0.00001 0.00000 0.00103 0.00100 2.85470 R7 2.05841 0.00000 0.00000 0.00034 0.00034 2.05875 R8 4.04548 0.00004 0.00000 -0.01664 -0.01666 4.02881 R9 4.45718 0.00001 0.00000 -0.00578 -0.00579 4.45138 R10 2.91500 -0.00001 0.00000 0.00000 -0.00002 2.91498 R11 2.09993 0.00000 0.00000 0.00014 0.00014 2.10007 R12 2.08959 -0.00001 0.00000 -0.00032 -0.00030 2.08930 R13 2.85358 -0.00001 0.00000 -0.00047 -0.00047 2.85312 R14 2.10006 0.00000 0.00000 -0.00007 -0.00007 2.10000 R15 2.08944 0.00000 0.00000 0.00018 0.00018 2.08962 R16 2.05826 0.00000 0.00000 -0.00027 -0.00027 2.05799 R17 4.05035 0.00004 0.00000 0.01803 0.01802 4.06837 R18 4.45962 0.00001 0.00000 0.00040 0.00041 4.46003 R19 4.39577 0.00003 0.00000 0.01363 0.01364 4.40941 R20 2.07464 0.00000 0.00000 0.00003 0.00003 2.07467 R21 2.07334 0.00000 0.00000 -0.00004 -0.00004 2.07330 R22 2.74595 -0.00001 0.00000 0.00071 0.00071 2.74665 R23 2.74587 -0.00001 0.00000 -0.00092 -0.00092 2.74496 R24 2.64445 -0.00005 0.00000 -0.00024 -0.00025 2.64420 R25 2.02826 0.00000 0.00000 0.00046 0.00046 2.02872 R26 2.66736 0.00002 0.00000 0.00189 0.00190 2.66925 R27 2.02800 -0.00001 0.00000 -0.00045 -0.00043 2.02757 R28 2.66708 0.00000 0.00000 -0.00155 -0.00155 2.66553 A1 2.06023 0.00001 0.00000 0.00081 0.00079 2.06102 A2 2.09695 0.00000 0.00000 -0.00055 -0.00054 2.09641 A3 2.10997 -0.00001 0.00000 -0.00016 -0.00016 2.10981 A4 2.06025 0.00000 0.00000 -0.00050 -0.00053 2.05972 A5 2.09694 0.00000 0.00000 0.00041 0.00042 2.09736 A6 2.10983 0.00000 0.00000 0.00014 0.00016 2.10999 A7 2.09503 -0.00001 0.00000 -0.00336 -0.00337 2.09166 A8 2.09622 0.00001 0.00000 -0.00032 -0.00032 2.09590 A9 1.70260 0.00000 0.00000 0.00406 0.00408 1.70669 A10 2.16493 0.00000 0.00000 0.00597 0.00596 2.17089 A11 2.01570 0.00000 0.00000 0.00043 0.00042 2.01612 A12 1.66181 0.00000 0.00000 0.00571 0.00570 1.66751 A13 1.49361 0.00000 0.00000 0.00098 0.00097 1.49457 A14 1.71272 0.00000 0.00000 -0.00198 -0.00198 1.71074 A15 1.38960 0.00000 0.00000 0.00104 0.00106 1.39066 A16 1.96892 -0.00001 0.00000 -0.00046 -0.00052 1.96840 A17 1.87900 0.00000 0.00000 -0.00072 -0.00070 1.87830 A18 1.93869 0.00000 0.00000 0.00058 0.00058 1.93927 A19 1.90635 0.00000 0.00000 -0.00056 -0.00054 1.90581 A20 1.92674 0.00001 0.00000 0.00095 0.00098 1.92772 A21 1.83865 0.00000 0.00000 0.00018 0.00017 1.83882 A22 1.96889 0.00000 0.00000 0.00052 0.00045 1.96934 A23 1.90610 0.00000 0.00000 -0.00018 -0.00016 1.90594 A24 1.92711 0.00000 0.00000 -0.00006 -0.00004 1.92707 A25 1.87867 0.00000 0.00000 0.00053 0.00056 1.87923 A26 1.93898 0.00000 0.00000 -0.00064 -0.00063 1.93835 A27 1.83856 0.00000 0.00000 -0.00020 -0.00021 1.83835 A28 2.09429 0.00000 0.00000 0.00280 0.00277 2.09706 A29 2.09681 0.00000 0.00000 0.00074 0.00074 2.09755 A30 1.70202 0.00000 0.00000 -0.00604 -0.00601 1.69600 A31 2.16440 0.00000 0.00000 -0.00729 -0.00731 2.15709 A32 2.01631 -0.00001 0.00000 -0.00055 -0.00056 2.01575 A33 1.66213 0.00000 0.00000 -0.00319 -0.00321 1.65892 A34 1.49265 0.00001 0.00000 0.00089 0.00090 1.49355 A35 1.71186 0.00000 0.00000 0.00214 0.00214 1.71400 A36 1.39032 0.00000 0.00000 -0.00096 -0.00095 1.38937 A37 1.69957 0.00000 0.00000 -0.00792 -0.00795 1.69162 A38 2.03079 0.00000 0.00000 0.00001 0.00001 2.03080 A39 1.89743 0.00000 0.00000 -0.00103 -0.00103 1.89640 A40 1.89741 0.00000 0.00000 0.00092 0.00092 1.89832 A41 1.88603 0.00000 0.00000 0.00023 0.00023 1.88627 A42 1.88611 0.00001 0.00000 0.00000 0.00001 1.88612 A43 1.85881 -0.00001 0.00000 -0.00014 -0.00015 1.85866 A44 1.88261 0.00000 0.00000 0.00340 0.00337 1.88598 A45 1.77916 0.00002 0.00000 0.00124 0.00128 1.78044 A46 2.29942 0.00000 0.00000 -0.00296 -0.00297 2.29645 A47 1.90608 0.00000 0.00000 -0.00097 -0.00099 1.90509 A48 1.94723 0.00000 0.00000 -0.00146 -0.00148 1.94575 A49 1.88246 0.00000 0.00000 -0.00337 -0.00341 1.87905 A50 1.77762 0.00002 0.00000 0.00538 0.00541 1.78304 A51 2.29982 0.00001 0.00000 0.00291 0.00291 2.30273 A52 1.90637 0.00000 0.00000 0.00086 0.00086 1.90722 A53 1.94791 -0.00002 0.00000 0.00055 0.00052 1.94843 A54 0.96260 -0.00001 0.00000 -0.00050 -0.00051 0.96209 A55 1.77684 0.00001 0.00000 0.00476 0.00466 1.78150 A56 1.86974 0.00001 0.00000 0.00022 0.00021 1.86995 A57 1.86985 0.00000 0.00000 -0.00027 -0.00028 1.86957 D1 -0.00161 0.00000 0.00000 0.00017 0.00017 -0.00143 D2 -2.95275 0.00000 0.00000 -0.00014 -0.00013 -2.95288 D3 2.95029 0.00000 0.00000 0.00073 0.00073 2.95102 D4 -0.00085 0.00000 0.00000 0.00042 0.00042 -0.00042 D5 -0.61800 -0.00001 0.00000 0.00494 0.00496 -0.61304 D6 2.95002 0.00000 0.00000 -0.00290 -0.00290 2.94713 D7 1.13623 0.00000 0.00000 -0.00184 -0.00185 1.13438 D8 1.23738 0.00000 0.00000 0.00284 0.00283 1.24020 D9 2.71477 -0.00001 0.00000 0.00443 0.00445 2.71921 D10 -0.00040 0.00000 0.00000 -0.00342 -0.00341 -0.00381 D11 -1.81419 0.00000 0.00000 -0.00236 -0.00237 -1.81656 D12 -1.71304 0.00000 0.00000 0.00232 0.00231 -1.71073 D13 0.61813 0.00000 0.00000 0.00542 0.00540 0.62353 D14 -2.95127 0.00000 0.00000 -0.00312 -0.00312 -2.95439 D15 -1.13626 0.00000 0.00000 -0.00300 -0.00299 -1.13925 D16 -1.23971 0.00001 0.00000 0.00214 0.00218 -1.23753 D17 -2.71539 0.00000 0.00000 0.00576 0.00574 -2.70965 D18 -0.00160 0.00000 0.00000 -0.00278 -0.00279 -0.00438 D19 1.81341 0.00000 0.00000 -0.00266 -0.00266 1.81076 D20 1.70996 0.00001 0.00000 0.00248 0.00251 1.71247 D21 -0.58500 0.00000 0.00000 -0.01685 -0.01684 -0.60184 D22 1.51957 0.00000 0.00000 -0.01831 -0.01830 1.50126 D23 -2.75897 0.00000 0.00000 -0.01821 -0.01820 -2.77717 D24 2.96551 0.00000 0.00000 -0.00856 -0.00857 2.95694 D25 -1.21311 -0.00001 0.00000 -0.01003 -0.01004 -1.22314 D26 0.79154 -0.00001 0.00000 -0.00992 -0.00993 0.78162 D27 1.19247 0.00000 0.00000 -0.00931 -0.00931 1.18316 D28 -2.98614 -0.00001 0.00000 -0.01077 -0.01078 -2.99692 D29 -0.98149 -0.00001 0.00000 -0.01067 -0.01067 -0.99216 D30 1.63410 -0.00001 0.00000 -0.01015 -0.01017 1.62393 D31 -2.54451 -0.00001 0.00000 -0.01161 -0.01164 -2.55615 D32 -0.53986 -0.00001 0.00000 -0.01150 -0.01153 -0.55139 D33 1.00135 -0.00001 0.00000 -0.01022 -0.01023 0.99113 D34 -1.00454 -0.00002 0.00000 -0.01101 -0.01100 -1.01554 D35 -1.11527 0.00000 0.00000 -0.00874 -0.00877 -1.12405 D36 -3.12117 -0.00001 0.00000 -0.00953 -0.00955 -3.13071 D37 3.13081 0.00000 0.00000 -0.01002 -0.01003 3.12078 D38 1.12492 -0.00001 0.00000 -0.01080 -0.01080 1.11412 D39 2.43902 0.00000 0.00000 0.00330 0.00326 2.44228 D40 0.28152 0.00000 0.00000 0.00465 0.00463 0.28615 D41 -1.75942 0.00000 0.00000 0.00463 0.00463 -1.75479 D42 -0.00436 0.00000 0.00000 0.02112 0.02112 0.01676 D43 2.08390 0.00000 0.00000 0.02200 0.02200 2.10590 D44 -2.18549 0.00000 0.00000 0.02163 0.02164 -2.16386 D45 -2.09321 0.00000 0.00000 0.02270 0.02270 -2.07052 D46 -0.00496 0.00000 0.00000 0.02358 0.02358 0.01862 D47 2.00884 0.00000 0.00000 0.02321 0.02322 2.03205 D48 2.17614 0.00000 0.00000 0.02227 0.02225 2.19839 D49 -2.01880 0.00000 0.00000 0.02315 0.02313 -1.99566 D50 -0.00500 0.00000 0.00000 0.02278 0.02277 0.01777 D51 0.55152 0.00001 0.00000 0.00852 0.00849 0.56001 D52 -1.64609 0.00001 0.00000 0.00798 0.00800 -1.63809 D53 2.58116 0.00001 0.00000 0.00806 0.00804 2.58920 D54 0.59128 0.00000 0.00000 -0.01651 -0.01652 0.57476 D55 -2.95791 -0.00001 0.00000 -0.00876 -0.00875 -2.96666 D56 -1.18555 0.00000 0.00000 -0.00808 -0.00808 -1.19363 D57 -1.62630 0.00000 0.00000 -0.00927 -0.00925 -1.63556 D58 -1.51274 0.00000 0.00000 -0.01697 -0.01698 -1.52972 D59 1.22126 -0.00001 0.00000 -0.00922 -0.00921 1.21205 D60 2.99362 0.00000 0.00000 -0.00854 -0.00854 2.98508 D61 2.55287 0.00000 0.00000 -0.00973 -0.00971 2.54315 D62 2.76594 0.00000 0.00000 -0.01670 -0.01672 2.74922 D63 -0.78325 -0.00001 0.00000 -0.00895 -0.00895 -0.79220 D64 0.98911 0.00000 0.00000 -0.00826 -0.00828 0.98083 D65 0.54836 0.00000 0.00000 -0.00946 -0.00945 0.53891 D66 -0.99730 0.00000 0.00000 -0.01082 -0.01080 -1.00810 D67 1.00817 0.00001 0.00000 -0.00870 -0.00871 0.99946 D68 1.11853 0.00000 0.00000 -0.00975 -0.00973 1.10880 D69 3.12399 0.00001 0.00000 -0.00763 -0.00763 3.11636 D70 -3.12701 0.00000 0.00000 -0.01060 -0.01059 -3.13760 D71 -1.12154 0.00001 0.00000 -0.00848 -0.00849 -1.13004 D72 -0.39134 -0.00001 0.00000 -0.00645 -0.00643 -0.39778 D73 0.44557 -0.00001 0.00000 -0.02090 -0.02090 0.42468 D74 1.88969 -0.00001 0.00000 0.00180 0.00180 1.89149 D75 -2.17482 0.00000 0.00000 0.00128 0.00128 -2.17354 D76 -0.15197 0.00000 0.00000 0.00132 0.00133 -0.15065 D77 -1.89009 0.00001 0.00000 0.00545 0.00545 -1.88464 D78 2.17438 0.00000 0.00000 0.00482 0.00482 2.17920 D79 0.15158 0.00000 0.00000 0.00463 0.00462 0.15621 D80 -0.00239 0.00000 0.00000 0.01243 0.01243 0.01004 D81 1.80433 0.00000 0.00000 -0.00150 -0.00153 1.80280 D82 -1.92101 -0.00002 0.00000 0.00744 0.00743 -1.91358 D83 -1.81044 0.00002 0.00000 0.00370 0.00374 -1.80670 D84 -0.00372 0.00001 0.00000 -0.01023 -0.01022 -0.01394 D85 2.55413 0.00000 0.00000 -0.00129 -0.00126 2.55287 D86 1.91795 0.00002 0.00000 0.01508 0.01509 1.93304 D87 -2.55852 0.00002 0.00000 0.00115 0.00114 -2.55738 D88 -0.00067 0.00000 0.00000 0.01009 0.01009 0.00942 D89 1.22176 0.00000 0.00000 0.01804 0.01805 1.23981 D90 -2.51692 -0.00001 0.00000 0.00657 0.00661 -2.51031 D91 1.89315 0.00000 0.00000 -0.00502 -0.00504 1.88811 D92 -0.09542 -0.00001 0.00000 -0.00907 -0.00906 -0.10448 D93 -2.77672 0.00000 0.00000 0.00044 0.00043 -2.77629 D94 -1.89131 -0.00001 0.00000 -0.00607 -0.00604 -1.89735 D95 0.09648 0.00000 0.00000 -0.00697 -0.00699 0.08949 D96 2.78010 0.00000 0.00000 0.00087 0.00087 2.78097 Item Value Threshold Converged? Maximum Force 0.000085 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.035893 0.001800 NO RMS Displacement 0.008636 0.001200 NO Predicted change in Energy=-1.508150D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.592529 0.683330 1.468528 2 6 0 0.598576 -0.724199 1.437572 3 6 0 0.995036 -1.349114 0.262341 4 6 0 2.090586 -0.739684 -0.580513 5 6 0 2.075746 0.802577 -0.555175 6 6 0 0.984412 1.363650 0.324423 7 1 0 0.848633 -2.421465 0.137761 8 1 0 0.136894 -1.289744 2.241445 9 1 0 0.125450 1.208224 2.296828 10 1 0 3.062603 -1.102317 -0.182160 11 1 0 2.044512 -1.109386 -1.621458 12 1 0 3.048013 1.171056 -0.162949 13 1 0 2.003842 1.204512 -1.582807 14 1 0 0.823116 2.437658 0.243805 15 6 0 -2.408726 -0.041792 0.315994 16 6 0 -0.609687 -0.684299 -0.973833 17 6 0 -0.631608 0.714398 -0.941228 18 1 0 -2.247460 -0.068350 1.401627 19 1 0 -0.271516 -1.374242 -1.723591 20 1 0 -0.307718 1.453307 -1.648559 21 1 0 -3.452637 -0.045114 -0.021586 22 8 0 -1.764981 1.145666 -0.220753 23 8 0 -1.737575 -1.181679 -0.284151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407882 0.000000 3 C 2.397442 1.388836 0.000000 4 C 2.909933 2.509781 1.510642 0.000000 5 C 2.511877 2.912751 2.542841 1.542540 0.000000 6 C 1.387582 2.397307 2.713495 2.542940 1.509803 7 H 3.387666 2.152382 1.089445 2.210601 3.518582 8 H 2.167493 1.085912 2.157958 3.476050 3.994751 9 H 1.086166 2.167124 3.381610 3.991891 3.478811 10 H 3.466204 2.972866 2.129160 1.111308 2.177533 11 H 3.856177 3.405402 2.169694 1.105608 2.189415 12 H 2.988143 3.486173 3.278238 2.177603 1.111270 13 H 3.402070 3.849336 3.308061 2.189067 1.105780 14 H 2.151925 3.387157 3.790717 3.518732 2.209285 15 C 3.295705 3.281385 3.646583 4.640538 4.645685 16 C 3.046450 2.697474 2.131957 2.729330 3.098003 17 C 2.703035 3.040000 2.890092 3.107219 2.736161 18 H 2.938544 2.920848 3.667711 4.816452 4.824697 19 H 3.894843 3.342539 2.355570 2.699780 3.407840 20 H 3.334598 3.884212 3.633493 3.420788 2.701821 21 H 4.372007 4.359201 4.643579 5.614459 5.618391 22 O 2.936882 3.439889 3.751666 4.306898 3.870495 23 O 3.461146 2.937894 2.791747 3.864972 4.307220 6 7 8 9 10 6 C 0.000000 7 H 3.792146 0.000000 8 H 3.381384 2.492558 0.000000 9 H 2.156931 4.284764 2.498608 0.000000 10 H 3.264429 2.596953 3.803783 4.484512 0.000000 11 H 3.320568 2.499306 4.312024 4.940352 1.762991 12 H 2.129102 4.223022 4.506802 3.820112 2.273502 13 H 2.168430 4.176431 4.932718 4.310445 2.899008 14 H 1.089040 4.860347 4.284273 2.492618 4.210483 15 C 3.672700 4.037945 3.427088 3.450840 5.595383 16 C 2.901847 2.525883 3.355885 3.849583 3.779841 17 C 2.152886 3.631662 3.838827 3.361845 4.186148 18 H 3.695401 4.089046 2.807534 2.839319 5.636864 19 H 3.642495 2.411647 3.986909 4.794838 3.683245 20 H 2.360148 4.420628 4.780601 3.976654 4.476673 21 H 4.668163 4.916641 4.422121 4.443941 6.602410 22 O 2.811387 4.436658 3.951047 3.148945 5.325456 23 O 3.776013 2.898888 3.147054 3.980446 4.801918 11 12 13 14 15 11 H 0.000000 12 H 2.886985 0.000000 13 H 2.314578 1.762784 0.000000 14 H 4.189575 2.592276 2.500255 0.000000 15 C 4.972405 5.610383 4.962809 4.074026 0.000000 16 C 2.764939 4.180747 3.281614 3.644473 2.304997 17 C 3.309157 3.788649 2.756344 2.547577 2.304470 18 H 5.351993 5.659158 5.347952 4.129052 1.097866 19 H 2.333359 4.464685 3.441953 4.427126 3.240833 20 H 3.478666 3.680711 2.325839 2.414286 3.241763 21 H 5.823308 6.614946 5.811380 4.951430 1.097142 22 O 4.643218 4.813408 4.007827 2.929728 1.453466 23 O 4.012207 5.334033 4.623701 4.464916 1.452570 16 17 18 19 20 16 C 0.000000 17 C 1.399249 0.000000 18 H 2.950340 2.951718 0.000000 19 H 1.073554 2.259243 3.921313 0.000000 20 H 2.261814 1.072944 3.921948 2.828776 0.000000 21 H 3.065567 3.062810 1.865081 3.844859 3.844844 22 O 2.291420 1.410535 2.082964 3.292248 2.063223 23 O 1.412509 2.291293 2.083586 2.063589 3.293820 21 22 23 21 H 0.000000 22 O 2.075044 0.000000 23 O 2.074164 2.328370 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 0.609871 0.722439 1.444732 2 6 0 0.595021 -0.685289 1.459303 3 6 0 0.977198 -1.353659 0.303410 4 6 0 2.078011 -0.788135 -0.562864 5 6 0 2.086034 0.754189 -0.587376 6 6 0 1.006861 1.359552 0.277740 7 1 0 0.814460 -2.427176 0.214142 8 1 0 0.128482 -1.217649 2.282795 9 1 0 0.154127 1.280699 2.257381 10 1 0 3.046264 -1.152143 -0.156675 11 1 0 2.022045 -1.190532 -1.591122 12 1 0 3.065296 1.120630 -0.210964 13 1 0 2.015681 1.123757 -1.627194 14 1 0 0.861084 2.432678 0.163031 15 6 0 -2.406648 0.005227 0.327641 16 6 0 -0.622805 -0.705299 -0.947534 17 6 0 -0.623950 0.693894 -0.960111 18 1 0 -2.241158 0.011341 1.412946 19 1 0 -0.298053 -1.424048 -1.675855 20 1 0 -0.292216 1.404674 -1.692199 21 1 0 -3.451926 0.006543 -0.005696 22 8 0 -1.747751 1.165022 -0.249675 23 8 0 -1.754954 -1.163307 -0.237853 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9542560 1.0800523 0.9929088 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 382.0775223922 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - exo\TS_berny_endo_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.005354 -0.000239 0.001877 Ang= 0.65 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) = -0.614759168207E-02 A.U. after 15 cycles NFock= 14 Conv=0.59D-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 -0.000009898 0.000094932 0.000133409 2 6 -0.000018691 -0.000181566 0.000043368 3 6 0.000215850 -0.000029895 0.000132303 4 6 -0.000201097 -0.000042073 0.000020354 5 6 -0.000031267 -0.000001548 -0.000030129 6 6 -0.000037635 0.000043250 -0.000030937 7 1 0.000016789 0.000022041 -0.000010461 8 1 -0.000021845 0.000006350 -0.000007372 9 1 -0.000011862 -0.000001455 -0.000004540 10 1 -0.000021119 -0.000030622 -0.000008153 11 1 -0.000023190 0.000048371 0.000005073 12 1 -0.000003661 0.000005989 0.000014025 13 1 0.000017156 0.000002393 -0.000004730 14 1 -0.000015838 -0.000000087 0.000011927 15 6 0.000036271 0.000012666 0.000050166 16 6 -0.000177366 0.000025195 -0.000195738 17 6 0.000041232 0.000023272 -0.000158643 18 1 -0.000001407 -0.000003539 0.000008058 19 1 -0.000028366 -0.000024525 -0.000028288 20 1 -0.000005582 -0.000017150 0.000002063 21 1 0.000002366 -0.000000597 -0.000005777 22 8 0.000066153 0.000055990 0.000000969 23 8 0.000213009 -0.000007391 0.000063052 ------------------------------------------------------------------- Cartesian Forces: Max 0.000215850 RMS 0.000070624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000143902 RMS 0.000035888 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06630 0.00079 0.00244 0.00404 0.00523 Eigenvalues --- 0.00869 0.00930 0.00971 0.01190 0.01417 Eigenvalues --- 0.01485 0.01705 0.01788 0.01993 0.02146 Eigenvalues --- 0.02400 0.02500 0.02577 0.02748 0.02842 Eigenvalues --- 0.03461 0.04246 0.04935 0.05058 0.05199 Eigenvalues --- 0.05244 0.05665 0.05760 0.06539 0.06750 Eigenvalues --- 0.07114 0.07542 0.08540 0.08927 0.09878 Eigenvalues --- 0.10203 0.10408 0.10690 0.12517 0.19321 Eigenvalues --- 0.21217 0.22086 0.22830 0.23580 0.23946 Eigenvalues --- 0.24812 0.25116 0.25158 0.26292 0.26600 Eigenvalues --- 0.26865 0.27602 0.28121 0.29753 0.30618 Eigenvalues --- 0.32101 0.32481 0.35439 0.35935 0.42125 Eigenvalues --- 0.53985 0.54603 0.61072 Eigenvectors required to have negative eigenvalues: R17 R8 D87 D81 D85 1 -0.53667 -0.43378 0.22805 0.21220 -0.19826 D96 D83 D93 R18 D89 1 -0.18825 -0.17019 0.14997 -0.14210 0.13338 RFO step: Lambda0=3.382230794D-08 Lambda=-1.18834065D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00693673 RMS(Int)= 0.00003301 Iteration 2 RMS(Cart)= 0.00003617 RMS(Int)= 0.00001219 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001219 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66051 0.00014 0.00000 0.00008 0.00010 2.66061 R2 2.62215 0.00013 0.00000 0.00126 0.00127 2.62342 R3 2.05256 0.00000 0.00000 -0.00025 -0.00025 2.05230 R4 2.62452 0.00003 0.00000 -0.00076 -0.00075 2.62377 R5 2.05208 0.00000 0.00000 0.00017 0.00017 2.05225 R6 2.85470 -0.00010 0.00000 -0.00087 -0.00089 2.85381 R7 2.05875 -0.00002 0.00000 -0.00033 -0.00033 2.05842 R8 4.02881 0.00005 0.00000 0.01583 0.01581 4.04462 R9 4.45138 0.00007 0.00000 0.00543 0.00542 4.45680 R10 2.91498 0.00002 0.00000 0.00005 0.00003 2.91501 R11 2.10007 -0.00001 0.00000 -0.00008 -0.00008 2.09998 R12 2.08930 -0.00001 0.00000 0.00017 0.00019 2.08949 R13 2.85312 -0.00002 0.00000 0.00046 0.00045 2.85357 R14 2.10000 0.00000 0.00000 0.00005 0.00005 2.10004 R15 2.08962 0.00000 0.00000 -0.00016 -0.00016 2.08947 R16 2.05799 0.00000 0.00000 0.00027 0.00027 2.05826 R17 4.06837 -0.00005 0.00000 -0.01705 -0.01705 4.05131 R18 4.46003 0.00003 0.00000 -0.00065 -0.00065 4.45938 R19 4.40941 -0.00006 0.00000 -0.01063 -0.01062 4.39879 R20 2.07467 0.00001 0.00000 -0.00003 -0.00003 2.07464 R21 2.07330 0.00000 0.00000 0.00003 0.00003 2.07333 R22 2.74665 0.00002 0.00000 -0.00063 -0.00064 2.74602 R23 2.74496 0.00004 0.00000 0.00083 0.00083 2.74579 R24 2.64420 0.00001 0.00000 0.00020 0.00020 2.64440 R25 2.02872 -0.00003 0.00000 -0.00047 -0.00047 2.02825 R26 2.66925 -0.00014 0.00000 -0.00174 -0.00174 2.66752 R27 2.02757 -0.00003 0.00000 0.00042 0.00043 2.02800 R28 2.66553 -0.00006 0.00000 0.00145 0.00145 2.66698 A1 2.06102 -0.00003 0.00000 -0.00069 -0.00070 2.06033 A2 2.09641 0.00002 0.00000 0.00046 0.00047 2.09688 A3 2.10981 0.00001 0.00000 0.00011 0.00011 2.10993 A4 2.05972 -0.00002 0.00000 0.00049 0.00048 2.06020 A5 2.09736 0.00000 0.00000 -0.00039 -0.00038 2.09698 A6 2.10999 0.00001 0.00000 -0.00012 -0.00011 2.10988 A7 2.09166 0.00003 0.00000 0.00279 0.00277 2.09443 A8 2.09590 -0.00002 0.00000 0.00043 0.00042 2.09632 A9 1.70669 0.00002 0.00000 -0.00373 -0.00372 1.70297 A10 2.17089 -0.00001 0.00000 -0.00532 -0.00533 2.16557 A11 2.01612 0.00000 0.00000 -0.00023 -0.00024 2.01588 A12 1.66751 -0.00006 0.00000 -0.00495 -0.00495 1.66255 A13 1.49457 -0.00002 0.00000 -0.00108 -0.00109 1.49349 A14 1.71074 0.00002 0.00000 0.00163 0.00163 1.71237 A15 1.39066 0.00001 0.00000 -0.00072 -0.00071 1.38995 A16 1.96840 0.00004 0.00000 0.00049 0.00045 1.96885 A17 1.87830 -0.00004 0.00000 0.00051 0.00052 1.87882 A18 1.93927 0.00004 0.00000 -0.00042 -0.00042 1.93884 A19 1.90581 0.00001 0.00000 0.00034 0.00035 1.90616 A20 1.92772 -0.00004 0.00000 -0.00074 -0.00073 1.92699 A21 1.83882 0.00000 0.00000 -0.00016 -0.00016 1.83865 A22 1.96934 0.00001 0.00000 -0.00035 -0.00039 1.96895 A23 1.90594 0.00000 0.00000 0.00010 0.00012 1.90606 A24 1.92707 -0.00001 0.00000 0.00003 0.00004 1.92711 A25 1.87923 -0.00001 0.00000 -0.00049 -0.00048 1.87875 A26 1.93835 0.00000 0.00000 0.00053 0.00054 1.93890 A27 1.83835 0.00000 0.00000 0.00019 0.00018 1.83853 A28 2.09706 -0.00001 0.00000 -0.00234 -0.00236 2.09470 A29 2.09755 -0.00001 0.00000 -0.00077 -0.00077 2.09678 A30 1.69600 0.00004 0.00000 0.00546 0.00548 1.70148 A31 2.15709 0.00003 0.00000 0.00659 0.00658 2.16367 A32 2.01575 0.00002 0.00000 0.00038 0.00038 2.01613 A33 1.65892 -0.00004 0.00000 0.00290 0.00289 1.66181 A34 1.49355 -0.00003 0.00000 -0.00043 -0.00041 1.49314 A35 1.71400 0.00000 0.00000 -0.00174 -0.00174 1.71226 A36 1.38937 0.00001 0.00000 0.00063 0.00063 1.39000 A37 1.69162 0.00000 0.00000 0.00615 0.00613 1.69775 A38 2.03080 0.00000 0.00000 -0.00001 -0.00001 2.03079 A39 1.89640 0.00000 0.00000 0.00090 0.00090 1.89730 A40 1.89832 0.00000 0.00000 -0.00081 -0.00081 1.89752 A41 1.88627 -0.00001 0.00000 -0.00018 -0.00017 1.88609 A42 1.88612 -0.00001 0.00000 -0.00002 -0.00002 1.88610 A43 1.85866 0.00002 0.00000 0.00012 0.00012 1.85878 A44 1.88598 0.00002 0.00000 -0.00297 -0.00299 1.88299 A45 1.78044 -0.00012 0.00000 -0.00141 -0.00138 1.77906 A46 2.29645 0.00002 0.00000 0.00273 0.00272 2.29918 A47 1.90509 0.00003 0.00000 0.00098 0.00096 1.90604 A48 1.94575 -0.00002 0.00000 0.00148 0.00146 1.94721 A49 1.87905 0.00001 0.00000 0.00308 0.00305 1.88209 A50 1.78304 -0.00012 0.00000 -0.00439 -0.00437 1.77867 A51 2.30273 -0.00001 0.00000 -0.00265 -0.00265 2.30008 A52 1.90722 0.00003 0.00000 -0.00083 -0.00084 1.90639 A53 1.94843 0.00000 0.00000 -0.00070 -0.00073 1.94771 A54 0.96209 -0.00001 0.00000 0.00027 0.00027 0.96236 A55 1.78150 -0.00006 0.00000 -0.00291 -0.00298 1.77852 A56 1.86995 -0.00006 0.00000 -0.00015 -0.00016 1.86979 A57 1.86957 -0.00002 0.00000 0.00021 0.00021 1.86978 D1 -0.00143 0.00000 0.00000 0.00054 0.00054 -0.00089 D2 -2.95288 0.00001 0.00000 0.00063 0.00063 -2.95224 D3 2.95102 0.00000 0.00000 -0.00013 -0.00013 2.95089 D4 -0.00042 0.00001 0.00000 -0.00004 -0.00004 -0.00047 D5 -0.61304 0.00002 0.00000 -0.00457 -0.00456 -0.61760 D6 2.94713 0.00001 0.00000 0.00282 0.00282 2.94994 D7 1.13438 -0.00001 0.00000 0.00165 0.00164 1.13602 D8 1.24020 -0.00001 0.00000 -0.00194 -0.00195 1.23825 D9 2.71921 0.00002 0.00000 -0.00393 -0.00392 2.71530 D10 -0.00381 0.00001 0.00000 0.00346 0.00346 -0.00035 D11 -1.81656 0.00000 0.00000 0.00229 0.00228 -1.81427 D12 -1.71073 0.00000 0.00000 -0.00130 -0.00131 -1.71204 D13 0.62353 -0.00002 0.00000 -0.00472 -0.00473 0.61880 D14 -2.95439 0.00001 0.00000 0.00299 0.00299 -2.95140 D15 -1.13925 0.00003 0.00000 0.00270 0.00270 -1.13655 D16 -1.23753 0.00000 0.00000 -0.00134 -0.00132 -1.23885 D17 -2.70965 -0.00003 0.00000 -0.00483 -0.00485 -2.71450 D18 -0.00438 0.00000 0.00000 0.00287 0.00287 -0.00151 D19 1.81076 0.00002 0.00000 0.00258 0.00258 1.81334 D20 1.71247 -0.00002 0.00000 -0.00146 -0.00144 1.71103 D21 -0.60184 0.00001 0.00000 0.01353 0.01354 -0.58831 D22 1.50126 0.00002 0.00000 0.01460 0.01460 1.51586 D23 -2.77717 0.00001 0.00000 0.01447 0.01448 -2.76268 D24 2.95694 -0.00001 0.00000 0.00605 0.00604 2.96298 D25 -1.22314 0.00000 0.00000 0.00711 0.00711 -1.21603 D26 0.78162 -0.00001 0.00000 0.00699 0.00699 0.78861 D27 1.18316 0.00000 0.00000 0.00676 0.00677 1.18993 D28 -2.99692 0.00001 0.00000 0.00783 0.00783 -2.98909 D29 -0.99216 0.00000 0.00000 0.00771 0.00771 -0.98445 D30 1.62393 0.00000 0.00000 0.00737 0.00735 1.63128 D31 -2.55615 0.00001 0.00000 0.00843 0.00842 -2.54773 D32 -0.55139 0.00000 0.00000 0.00831 0.00830 -0.54309 D33 0.99113 0.00004 0.00000 0.00810 0.00810 0.99922 D34 -1.01554 0.00006 0.00000 0.00880 0.00880 -1.00674 D35 -1.12405 0.00002 0.00000 0.00705 0.00703 -1.11702 D36 -3.13071 0.00004 0.00000 0.00775 0.00773 -3.12298 D37 3.12078 0.00003 0.00000 0.00801 0.00800 3.12879 D38 1.11412 0.00004 0.00000 0.00871 0.00871 1.12283 D39 2.44228 0.00002 0.00000 -0.00248 -0.00250 2.43978 D40 0.28615 0.00000 0.00000 -0.00325 -0.00326 0.28289 D41 -1.75479 -0.00001 0.00000 -0.00341 -0.00340 -1.75820 D42 0.01676 -0.00002 0.00000 -0.01691 -0.01691 -0.00015 D43 2.10590 -0.00003 0.00000 -0.01768 -0.01768 2.08822 D44 -2.16386 -0.00003 0.00000 -0.01738 -0.01737 -2.18123 D45 -2.07052 0.00000 0.00000 -0.01809 -0.01809 -2.08861 D46 0.01862 -0.00001 0.00000 -0.01887 -0.01887 -0.00024 D47 2.03205 -0.00001 0.00000 -0.01856 -0.01855 2.01350 D48 2.19839 0.00002 0.00000 -0.01768 -0.01769 2.18069 D49 -1.99566 0.00001 0.00000 -0.01845 -0.01846 -2.01412 D50 0.01777 0.00001 0.00000 -0.01815 -0.01815 -0.00038 D51 0.56001 0.00002 0.00000 -0.00578 -0.00580 0.55421 D52 -1.63809 -0.00003 0.00000 -0.00555 -0.00553 -1.64362 D53 2.58920 -0.00001 0.00000 -0.00548 -0.00549 2.58372 D54 0.57476 0.00001 0.00000 0.01345 0.01345 0.58821 D55 -2.96666 0.00001 0.00000 0.00617 0.00617 -2.96049 D56 -1.19363 -0.00001 0.00000 0.00575 0.00575 -1.18788 D57 -1.63556 0.00000 0.00000 0.00659 0.00660 -1.62895 D58 -1.52972 0.00000 0.00000 0.01387 0.01387 -1.51585 D59 1.21205 0.00001 0.00000 0.00659 0.00659 1.21864 D60 2.98508 -0.00001 0.00000 0.00617 0.00617 2.99125 D61 2.54315 0.00000 0.00000 0.00701 0.00702 2.55017 D62 2.74922 0.00001 0.00000 0.01365 0.01363 2.76285 D63 -0.79220 0.00001 0.00000 0.00636 0.00636 -0.78584 D64 0.98083 -0.00001 0.00000 0.00594 0.00594 0.98677 D65 0.53891 0.00000 0.00000 0.00678 0.00679 0.54569 D66 -1.00810 0.00002 0.00000 0.00863 0.00865 -0.99945 D67 0.99946 0.00000 0.00000 0.00690 0.00690 1.00637 D68 1.10880 0.00001 0.00000 0.00780 0.00782 1.11662 D69 3.11636 -0.00001 0.00000 0.00607 0.00607 3.12244 D70 -3.13760 0.00002 0.00000 0.00849 0.00850 -3.12910 D71 -1.13004 0.00000 0.00000 0.00676 0.00675 -1.12328 D72 -0.39778 0.00001 0.00000 0.00453 0.00453 -0.39324 D73 0.42468 0.00005 0.00000 0.01648 0.01648 0.44116 D74 1.89149 0.00000 0.00000 -0.00163 -0.00163 1.88985 D75 -2.17354 0.00000 0.00000 -0.00116 -0.00116 -2.17470 D76 -0.15065 0.00000 0.00000 -0.00121 -0.00121 -0.15185 D77 -1.88464 -0.00001 0.00000 -0.00455 -0.00455 -1.88920 D78 2.17920 0.00000 0.00000 -0.00399 -0.00399 2.17521 D79 0.15621 0.00000 0.00000 -0.00384 -0.00384 0.15237 D80 0.01004 -0.00002 0.00000 -0.00990 -0.00991 0.00013 D81 1.80280 0.00006 0.00000 0.00298 0.00296 1.80576 D82 -1.91358 0.00010 0.00000 -0.00594 -0.00594 -1.91953 D83 -1.80670 -0.00008 0.00000 -0.00179 -0.00177 -1.80847 D84 -0.01394 0.00000 0.00000 0.01109 0.01110 -0.00284 D85 2.55287 0.00004 0.00000 0.00217 0.00219 2.55506 D86 1.93304 -0.00014 0.00000 -0.01252 -0.01252 1.92052 D87 -2.55738 -0.00006 0.00000 0.00036 0.00035 -2.55703 D88 0.00942 -0.00002 0.00000 -0.00856 -0.00856 0.00087 D89 1.23981 0.00002 0.00000 -0.01531 -0.01531 1.22450 D90 -2.51031 0.00009 0.00000 -0.00451 -0.00448 -2.51479 D91 1.88811 -0.00001 0.00000 0.00400 0.00398 1.89209 D92 -0.10448 0.00002 0.00000 0.00763 0.00763 -0.09685 D93 -2.77629 -0.00004 0.00000 -0.00130 -0.00131 -2.77760 D94 -1.89735 0.00005 0.00000 0.00493 0.00494 -1.89241 D95 0.08949 0.00002 0.00000 0.00598 0.00598 0.09547 D96 2.78097 0.00004 0.00000 -0.00168 -0.00169 2.77928 Item Value Threshold Converged? Maximum Force 0.000144 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.028311 0.001800 NO RMS Displacement 0.006934 0.001200 NO Predicted change in Energy=-5.974025D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.587236 0.679310 1.468095 2 6 0 0.601441 -0.728241 1.438436 3 6 0 1.002030 -1.352345 0.264645 4 6 0 2.089721 -0.738051 -0.583998 5 6 0 2.074693 0.804081 -0.551015 6 6 0 0.975606 1.360323 0.322388 7 1 0 0.859407 -2.425013 0.139933 8 1 0 0.142319 -1.295406 2.242756 9 1 0 0.116687 1.202631 2.295249 10 1 0 3.065471 -1.102653 -0.196851 11 1 0 2.034128 -1.101975 -1.626620 12 1 0 3.043286 1.170632 -0.147968 13 1 0 2.011987 1.211214 -1.577114 14 1 0 0.810353 2.433885 0.241890 15 6 0 -2.405987 -0.033112 0.317229 16 6 0 -0.612051 -0.687105 -0.973572 17 6 0 -0.627375 0.711875 -0.944938 18 1 0 -2.244183 -0.053856 1.402895 19 1 0 -0.274799 -1.382825 -1.718032 20 1 0 -0.304012 1.445307 -1.658529 21 1 0 -3.450098 -0.037114 -0.019780 22 8 0 -1.761171 1.149677 -0.227570 23 8 0 -1.736647 -1.178245 -0.275970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407935 0.000000 3 C 2.397491 1.388438 0.000000 4 C 2.911607 2.511038 1.510173 0.000000 5 C 2.510957 2.911426 2.542849 1.542558 0.000000 6 C 1.388256 2.397428 2.713411 2.542825 1.510044 7 H 3.387464 2.152136 1.089271 2.209884 3.518719 8 H 2.167384 1.086002 2.157607 3.477579 3.993379 9 H 1.086032 2.167345 3.381580 3.993641 3.477622 10 H 3.476937 2.980905 2.129111 1.111264 2.177776 11 H 3.852757 3.403944 2.169054 1.105709 2.188978 12 H 2.980812 3.476349 3.271450 2.177723 1.111296 13 H 3.403841 3.852878 3.314200 2.189053 1.105698 14 H 2.152184 3.387390 3.791147 3.518530 2.209868 15 C 3.285030 3.284042 3.654822 4.639024 4.640177 16 C 3.044194 2.700377 2.140323 2.730190 3.101740 17 C 2.701679 3.043746 2.894659 3.100833 2.732188 18 H 2.925528 2.924659 3.676898 4.816491 4.817314 19 H 3.891903 3.340593 2.358438 2.700503 3.415348 20 H 3.340188 3.890417 3.637472 3.413448 2.701111 21 H 4.362007 4.361080 4.651040 5.612419 5.613657 22 O 2.934542 3.447330 3.760008 4.303477 3.864959 23 O 3.448580 2.933998 2.796950 3.863902 4.304833 6 7 8 9 10 6 C 0.000000 7 H 3.791511 0.000000 8 H 3.381578 2.492406 0.000000 9 H 2.157495 4.284486 2.498720 0.000000 10 H 3.271605 2.593989 3.812303 4.496691 0.000000 11 H 3.313912 2.500221 4.311429 4.936481 1.762926 12 H 2.128971 4.216738 4.495833 3.812521 2.273919 13 H 2.168970 4.183161 4.936619 4.311314 2.892911 14 H 1.089185 4.860215 4.284547 2.492678 4.217245 15 C 3.657439 4.051595 3.434371 3.435623 5.598666 16 C 2.896917 2.534838 3.359147 3.845433 3.781554 17 C 2.143863 3.636967 3.844866 3.360548 4.182016 18 H 3.678917 4.104842 2.818191 2.819354 5.643721 19 H 3.640287 2.413423 3.983650 4.790017 3.681018 20 H 2.359805 4.423504 4.788606 3.983496 4.470126 21 H 4.653683 4.929442 4.428073 4.429253 6.604496 22 O 2.799423 4.447571 3.962854 3.145436 5.326388 23 O 3.762801 2.909794 3.144554 3.964163 4.803365 11 12 13 14 15 11 H 0.000000 12 H 2.893018 0.000000 13 H 2.313825 1.762862 0.000000 14 H 4.182256 2.594954 2.499525 0.000000 15 C 4.963430 5.599999 4.965419 4.054207 0.000000 16 C 2.756964 4.182619 3.294459 3.638841 2.304796 17 C 3.292163 3.784094 2.759568 2.537901 2.304677 18 H 5.346069 5.644632 5.347508 4.106942 1.097853 19 H 2.327740 4.471569 3.460966 4.425621 3.241293 20 H 3.457826 3.682614 2.329224 2.414682 3.241550 21 H 5.813140 6.605991 5.815324 4.932114 1.097159 22 O 4.629424 4.805162 4.007714 2.912442 1.453129 23 O 4.006097 5.327417 4.631927 4.450042 1.453008 16 17 18 19 20 16 C 0.000000 17 C 1.399357 0.000000 18 H 2.951687 2.951734 0.000000 19 H 1.073306 2.260476 3.922349 0.000000 20 H 2.260805 1.073172 3.922253 2.828909 0.000000 21 H 3.063775 3.063441 1.865079 3.844155 3.844597 22 O 2.291454 1.411304 2.083317 3.293075 2.063577 23 O 1.411588 2.291409 2.083371 2.063588 3.293469 21 22 23 21 H 0.000000 22 O 2.074639 0.000000 23 O 2.074543 2.328554 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 0.601057 0.706038 1.451755 2 6 0 0.599698 -0.701896 1.453402 3 6 0 0.988886 -1.356332 0.292365 4 6 0 2.079974 -0.773123 -0.573670 5 6 0 2.082001 0.769433 -0.574989 6 6 0 0.992459 1.357075 0.289770 7 1 0 0.834019 -2.429865 0.192091 8 1 0 0.137483 -1.245927 2.271807 9 1 0 0.139472 1.252790 2.268740 10 1 0 3.053150 -1.139796 -0.182022 11 1 0 2.016373 -1.159500 -1.607720 12 1 0 3.056104 1.134120 -0.183705 13 1 0 2.019812 1.154322 -1.609668 14 1 0 0.838690 2.430344 0.185977 15 6 0 -2.404219 0.001350 0.327853 16 6 0 -0.622557 -0.700977 -0.954528 17 6 0 -0.622415 0.698378 -0.957006 18 1 0 -2.238468 0.002960 1.413121 19 1 0 -0.295832 -1.416762 -1.684520 20 1 0 -0.293775 1.412144 -1.687918 21 1 0 -3.449602 0.001403 -0.005213 22 8 0 -1.748564 1.164531 -0.245480 23 8 0 -1.749778 -1.164020 -0.242106 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533331 1.0814120 0.9942633 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 382.1403753423 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - exo\TS_berny_endo_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.004742 0.000196 -0.001702 Ang= -0.58 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) = -0.615365479831E-02 A.U. after 15 cycles NFock= 14 Conv=0.52D-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 0.000008357 0.000052405 -0.000025675 2 6 0.000003682 -0.000048899 -0.000033476 3 6 0.000050835 -0.000007024 0.000070310 4 6 -0.000015955 0.000002615 -0.000001078 5 6 -0.000004445 0.000004976 0.000001220 6 6 0.000003705 -0.000013834 0.000031035 7 1 -0.000005424 0.000004817 -0.000005152 8 1 0.000003243 -0.000002131 0.000001271 9 1 0.000002794 0.000001960 0.000000614 10 1 -0.000000509 0.000003477 0.000002654 11 1 0.000015996 -0.000007810 0.000005539 12 1 -0.000001540 0.000000743 0.000001824 13 1 0.000000450 -0.000000507 -0.000000426 14 1 0.000003673 -0.000001362 0.000005494 15 6 0.000002790 0.000002467 0.000000034 16 6 -0.000035601 0.000053380 -0.000027885 17 6 -0.000001597 -0.000051213 -0.000003832 18 1 0.000003330 -0.000000727 -0.000000623 19 1 -0.000025671 0.000005968 -0.000006120 20 1 -0.000011216 -0.000002553 -0.000000204 21 1 -0.000000902 0.000000301 0.000003060 22 8 -0.000001865 -0.000000634 -0.000009327 23 8 0.000005870 0.000003586 -0.000009258 ------------------------------------------------------------------- Cartesian Forces: Max 0.000070310 RMS 0.000019126 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000036265 RMS 0.000006779 Search for a saddle point. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06649 0.00084 0.00221 0.00376 0.00524 Eigenvalues --- 0.00867 0.00931 0.00966 0.01191 0.01423 Eigenvalues --- 0.01500 0.01724 0.01789 0.02039 0.02147 Eigenvalues --- 0.02402 0.02499 0.02573 0.02752 0.02840 Eigenvalues --- 0.03456 0.04249 0.04936 0.05059 0.05200 Eigenvalues --- 0.05242 0.05661 0.05756 0.06539 0.06746 Eigenvalues --- 0.07113 0.07543 0.08540 0.08927 0.09880 Eigenvalues --- 0.10200 0.10408 0.10690 0.12520 0.19317 Eigenvalues --- 0.21222 0.22087 0.22827 0.23582 0.23946 Eigenvalues --- 0.24810 0.25116 0.25158 0.26291 0.26599 Eigenvalues --- 0.26866 0.27602 0.28122 0.29756 0.30618 Eigenvalues --- 0.32098 0.32481 0.35440 0.35891 0.42118 Eigenvalues --- 0.53987 0.54597 0.61044 Eigenvectors required to have negative eigenvalues: R17 R8 D87 D81 D85 1 0.52906 0.44047 -0.22467 -0.20672 0.20424 D96 D83 D93 R18 D89 1 0.18580 0.17691 -0.15359 0.13865 -0.13774 RFO step: Lambda0=2.890423204D-08 Lambda=-1.46478017D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00031495 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66061 0.00004 0.00000 0.00002 0.00002 2.66063 R2 2.62342 -0.00003 0.00000 0.00012 0.00012 2.62354 R3 2.05230 0.00000 0.00000 -0.00002 -0.00002 2.05228 R4 2.62377 -0.00003 0.00000 -0.00010 -0.00010 2.62367 R5 2.05225 0.00000 0.00000 0.00002 0.00002 2.05226 R6 2.85381 -0.00001 0.00000 -0.00009 -0.00009 2.85373 R7 2.05842 0.00000 0.00000 -0.00005 -0.00005 2.05837 R8 4.04462 0.00003 0.00000 0.00201 0.00201 4.04663 R9 4.45680 0.00002 0.00000 0.00085 0.00085 4.45765 R10 2.91501 0.00000 0.00000 0.00000 0.00000 2.91501 R11 2.09998 0.00000 0.00000 0.00002 0.00002 2.10000 R12 2.08949 0.00000 0.00000 -0.00001 -0.00001 2.08948 R13 2.85357 -0.00001 0.00000 0.00006 0.00006 2.85363 R14 2.10004 0.00000 0.00000 -0.00001 -0.00001 2.10004 R15 2.08947 0.00000 0.00000 -0.00001 -0.00001 2.08946 R16 2.05826 0.00000 0.00000 0.00004 0.00004 2.05831 R17 4.05131 0.00002 0.00000 -0.00214 -0.00214 4.04917 R18 4.45938 0.00001 0.00000 -0.00048 -0.00048 4.45890 R19 4.39879 0.00001 0.00000 0.00047 0.00047 4.39926 R20 2.07464 0.00000 0.00000 0.00000 0.00000 2.07464 R21 2.07333 0.00000 0.00000 0.00000 0.00000 2.07333 R22 2.74602 -0.00001 0.00000 -0.00007 -0.00007 2.74594 R23 2.74579 -0.00001 0.00000 0.00007 0.00007 2.74586 R24 2.64440 -0.00004 0.00000 0.00000 0.00000 2.64440 R25 2.02825 -0.00001 0.00000 -0.00008 -0.00008 2.02817 R26 2.66752 -0.00001 0.00000 -0.00017 -0.00017 2.66734 R27 2.02800 -0.00001 0.00000 0.00007 0.00007 2.02808 R28 2.66698 0.00000 0.00000 0.00018 0.00018 2.66715 A1 2.06033 0.00000 0.00000 -0.00006 -0.00006 2.06026 A2 2.09688 0.00000 0.00000 0.00004 0.00004 2.09692 A3 2.10993 0.00000 0.00000 0.00000 0.00000 2.10992 A4 2.06020 0.00000 0.00000 0.00004 0.00004 2.06023 A5 2.09698 0.00000 0.00000 -0.00003 -0.00003 2.09696 A6 2.10988 0.00000 0.00000 0.00001 0.00001 2.10989 A7 2.09443 0.00000 0.00000 0.00009 0.00009 2.09452 A8 2.09632 0.00000 0.00000 0.00013 0.00013 2.09645 A9 1.70297 0.00000 0.00000 -0.00040 -0.00040 1.70257 A10 2.16557 0.00000 0.00000 -0.00052 -0.00052 2.16504 A11 2.01588 0.00000 0.00000 0.00008 0.00008 2.01596 A12 1.66255 0.00000 0.00000 -0.00028 -0.00028 1.66227 A13 1.49349 0.00000 0.00000 -0.00019 -0.00019 1.49330 A14 1.71237 0.00000 0.00000 -0.00003 -0.00003 1.71234 A15 1.38995 0.00000 0.00000 0.00005 0.00005 1.39000 A16 1.96885 0.00000 0.00000 0.00002 0.00002 1.96887 A17 1.87882 0.00000 0.00000 -0.00002 -0.00002 1.87880 A18 1.93884 0.00000 0.00000 0.00002 0.00002 1.93886 A19 1.90616 0.00000 0.00000 -0.00005 -0.00005 1.90611 A20 1.92699 0.00000 0.00000 0.00006 0.00006 1.92705 A21 1.83865 0.00000 0.00000 -0.00004 -0.00004 1.83862 A22 1.96895 0.00000 0.00000 -0.00003 -0.00003 1.96892 A23 1.90606 0.00000 0.00000 0.00000 0.00000 1.90606 A24 1.92711 0.00000 0.00000 0.00001 0.00001 1.92712 A25 1.87875 0.00000 0.00000 -0.00002 -0.00002 1.87874 A26 1.93890 0.00000 0.00000 0.00003 0.00003 1.93893 A27 1.83853 0.00000 0.00000 0.00001 0.00001 1.83854 A28 2.09470 0.00000 0.00000 -0.00013 -0.00013 2.09457 A29 2.09678 0.00000 0.00000 -0.00013 -0.00013 2.09665 A30 1.70148 0.00000 0.00000 0.00048 0.00048 1.70196 A31 2.16367 0.00000 0.00000 0.00056 0.00056 2.16423 A32 2.01613 0.00000 0.00000 -0.00006 -0.00006 2.01607 A33 1.66181 0.00000 0.00000 0.00033 0.00033 1.66214 A34 1.49314 0.00000 0.00000 0.00027 0.00027 1.49341 A35 1.71226 0.00000 0.00000 -0.00003 -0.00003 1.71223 A36 1.39000 0.00000 0.00000 -0.00010 -0.00010 1.38991 A37 1.69775 0.00000 0.00000 -0.00013 -0.00013 1.69762 A38 2.03079 0.00000 0.00000 0.00000 0.00000 2.03079 A39 1.89730 0.00000 0.00000 0.00007 0.00007 1.89736 A40 1.89752 0.00000 0.00000 -0.00007 -0.00006 1.89745 A41 1.88609 0.00000 0.00000 0.00001 0.00001 1.88610 A42 1.88610 0.00000 0.00000 0.00000 0.00000 1.88610 A43 1.85878 -0.00001 0.00000 -0.00001 -0.00001 1.85877 A44 1.88299 0.00000 0.00000 -0.00028 -0.00028 1.88271 A45 1.77906 0.00000 0.00000 -0.00016 -0.00016 1.77890 A46 2.29918 0.00000 0.00000 0.00026 0.00026 2.29943 A47 1.90604 0.00000 0.00000 0.00011 0.00011 1.90616 A48 1.94721 -0.00001 0.00000 0.00016 0.00016 1.94736 A49 1.88209 0.00000 0.00000 0.00028 0.00028 1.88238 A50 1.77867 0.00000 0.00000 0.00010 0.00010 1.77876 A51 2.30008 0.00000 0.00000 -0.00031 -0.00031 2.29977 A52 1.90639 0.00000 0.00000 -0.00012 -0.00012 1.90626 A53 1.94771 -0.00001 0.00000 -0.00022 -0.00022 1.94749 A54 0.96236 -0.00001 0.00000 -0.00017 -0.00017 0.96219 A55 1.77852 0.00000 0.00000 0.00045 0.00045 1.77897 A56 1.86979 0.00000 0.00000 0.00000 0.00000 1.86979 A57 1.86978 0.00000 0.00000 -0.00001 -0.00001 1.86977 D1 -0.00089 0.00000 0.00000 0.00051 0.00051 -0.00038 D2 -2.95224 0.00000 0.00000 0.00036 0.00036 -2.95188 D3 2.95089 0.00000 0.00000 0.00037 0.00037 2.95126 D4 -0.00047 0.00000 0.00000 0.00023 0.00023 -0.00024 D5 -0.61760 0.00000 0.00000 -0.00047 -0.00047 -0.61807 D6 2.94994 0.00000 0.00000 0.00040 0.00040 2.95035 D7 1.13602 0.00000 0.00000 0.00018 0.00018 1.13620 D8 1.23825 0.00000 0.00000 0.00025 0.00025 1.23851 D9 2.71530 0.00000 0.00000 -0.00034 -0.00034 2.71495 D10 -0.00035 0.00000 0.00000 0.00053 0.00053 0.00018 D11 -1.81427 0.00000 0.00000 0.00031 0.00031 -1.81396 D12 -1.71204 0.00000 0.00000 0.00038 0.00038 -1.71165 D13 0.61880 0.00000 0.00000 -0.00034 -0.00034 0.61846 D14 -2.95140 0.00000 0.00000 0.00047 0.00047 -2.95093 D15 -1.13655 0.00000 0.00000 0.00022 0.00022 -1.13633 D16 -1.23885 0.00000 0.00000 0.00028 0.00028 -1.23857 D17 -2.71450 0.00000 0.00000 -0.00019 -0.00019 -2.71469 D18 -0.00151 0.00000 0.00000 0.00061 0.00061 -0.00090 D19 1.81334 0.00000 0.00000 0.00036 0.00036 1.81370 D20 1.71103 0.00000 0.00000 0.00042 0.00042 1.71146 D21 -0.58831 0.00000 0.00000 0.00015 0.00015 -0.58815 D22 1.51586 0.00000 0.00000 0.00010 0.00010 1.51596 D23 -2.76268 0.00000 0.00000 0.00005 0.00005 -2.76264 D24 2.96298 0.00000 0.00000 -0.00063 -0.00063 2.96235 D25 -1.21603 0.00000 0.00000 -0.00069 -0.00069 -1.21672 D26 0.78861 0.00000 0.00000 -0.00074 -0.00074 0.78787 D27 1.18993 0.00000 0.00000 -0.00047 -0.00047 1.18946 D28 -2.98909 0.00000 0.00000 -0.00053 -0.00053 -2.98961 D29 -0.98445 0.00000 0.00000 -0.00058 -0.00058 -0.98502 D30 1.63128 -0.00001 0.00000 -0.00058 -0.00058 1.63071 D31 -2.54773 0.00000 0.00000 -0.00063 -0.00063 -2.54836 D32 -0.54309 -0.00001 0.00000 -0.00068 -0.00068 -0.54377 D33 0.99922 0.00000 0.00000 -0.00001 -0.00001 0.99922 D34 -1.00674 0.00000 0.00000 0.00005 0.00005 -1.00669 D35 -1.11702 0.00000 0.00000 0.00004 0.00004 -1.11698 D36 -3.12298 0.00000 0.00000 0.00009 0.00009 -3.12288 D37 3.12879 0.00000 0.00000 0.00002 0.00002 3.12881 D38 1.12283 0.00000 0.00000 0.00008 0.00008 1.12290 D39 2.43978 0.00000 0.00000 0.00011 0.00011 2.43989 D40 0.28289 0.00000 0.00000 0.00033 0.00033 0.28322 D41 -1.75820 0.00000 0.00000 0.00021 0.00021 -1.75799 D42 -0.00015 0.00000 0.00000 -0.00015 -0.00015 -0.00030 D43 2.08822 0.00000 0.00000 -0.00019 -0.00019 2.08802 D44 -2.18123 0.00000 0.00000 -0.00017 -0.00017 -2.18140 D45 -2.08861 0.00000 0.00000 -0.00011 -0.00011 -2.08872 D46 -0.00024 0.00000 0.00000 -0.00015 -0.00015 -0.00039 D47 2.01350 0.00000 0.00000 -0.00013 -0.00013 2.01336 D48 2.18069 0.00000 0.00000 -0.00007 -0.00007 2.18062 D49 -2.01412 0.00000 0.00000 -0.00011 -0.00011 -2.01424 D50 -0.00038 0.00000 0.00000 -0.00009 -0.00009 -0.00048 D51 0.55421 0.00001 0.00000 0.00073 0.00073 0.55494 D52 -1.64362 0.00000 0.00000 0.00065 0.00065 -1.64297 D53 2.58372 0.00000 0.00000 0.00069 0.00069 2.58441 D54 0.58821 0.00000 0.00000 0.00029 0.00029 0.58850 D55 -2.96049 0.00000 0.00000 -0.00057 -0.00057 -2.96105 D56 -1.18788 0.00000 0.00000 -0.00045 -0.00045 -1.18833 D57 -1.62895 0.00000 0.00000 -0.00052 -0.00052 -1.62948 D58 -1.51585 0.00000 0.00000 0.00031 0.00031 -1.51553 D59 1.21864 0.00000 0.00000 -0.00054 -0.00054 1.21810 D60 2.99125 0.00000 0.00000 -0.00042 -0.00042 2.99083 D61 2.55017 0.00000 0.00000 -0.00050 -0.00050 2.54968 D62 2.76285 0.00000 0.00000 0.00030 0.00030 2.76315 D63 -0.78584 0.00000 0.00000 -0.00056 -0.00056 -0.78640 D64 0.98677 0.00000 0.00000 -0.00044 -0.00044 0.98633 D65 0.54569 0.00000 0.00000 -0.00052 -0.00052 0.54518 D66 -0.99945 0.00000 0.00000 0.00000 0.00000 -0.99945 D67 1.00637 0.00000 0.00000 0.00002 0.00002 1.00638 D68 1.11662 0.00000 0.00000 0.00003 0.00003 1.11665 D69 3.12244 0.00001 0.00000 0.00005 0.00005 3.12248 D70 -3.12910 0.00000 0.00000 0.00003 0.00003 -3.12907 D71 -1.12328 0.00000 0.00000 0.00004 0.00004 -1.12324 D72 -0.39324 0.00000 0.00000 -0.00044 -0.00044 -0.39369 D73 0.44116 0.00000 0.00000 -0.00017 -0.00017 0.44099 D74 1.88985 0.00000 0.00000 -0.00033 -0.00033 1.88952 D75 -2.17470 0.00000 0.00000 -0.00028 -0.00028 -2.17498 D76 -0.15185 0.00000 0.00000 -0.00028 -0.00028 -0.15214 D77 -1.88920 0.00000 0.00000 -0.00004 -0.00004 -1.88923 D78 2.17521 0.00000 0.00000 0.00001 0.00001 2.17522 D79 0.15237 0.00000 0.00000 0.00000 0.00000 0.15237 D80 0.00013 0.00000 0.00000 -0.00001 -0.00001 0.00012 D81 1.80576 0.00000 0.00000 0.00120 0.00120 1.80695 D82 -1.91953 0.00000 0.00000 -0.00020 -0.00020 -1.91973 D83 -1.80847 0.00000 0.00000 0.00084 0.00084 -1.80763 D84 -0.00284 0.00000 0.00000 0.00205 0.00205 -0.00079 D85 2.55506 0.00000 0.00000 0.00065 0.00065 2.55571 D86 1.92052 0.00000 0.00000 -0.00028 -0.00028 1.92024 D87 -2.55703 0.00000 0.00000 0.00092 0.00092 -2.55611 D88 0.00087 0.00000 0.00000 -0.00048 -0.00048 0.00039 D89 1.22450 0.00000 0.00000 -0.00063 -0.00063 1.22388 D90 -2.51479 0.00000 0.00000 0.00051 0.00051 -2.51428 D91 1.89209 0.00000 0.00000 -0.00006 -0.00006 1.89203 D92 -0.09685 0.00000 0.00000 0.00029 0.00029 -0.09656 D93 -2.77760 -0.00001 0.00000 -0.00063 -0.00063 -2.77823 D94 -1.89241 0.00000 0.00000 0.00015 0.00015 -1.89225 D95 0.09547 0.00000 0.00000 0.00047 0.00047 0.09594 D96 2.77928 0.00000 0.00000 -0.00067 -0.00067 2.77861 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001123 0.001800 YES RMS Displacement 0.000315 0.001200 YES Predicted change in Energy=-5.878890D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4079 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3883 -DE/DX = 0.0 ! ! R3 R(1,9) 1.086 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3884 -DE/DX = 0.0 ! ! R5 R(2,8) 1.086 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5102 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0893 -DE/DX = 0.0 ! ! R8 R(3,16) 2.1403 -DE/DX = 0.0 ! ! R9 R(3,19) 2.3584 -DE/DX = 0.0 ! ! R10 R(4,5) 1.5426 -DE/DX = 0.0 ! ! R11 R(4,10) 1.1113 -DE/DX = 0.0 ! ! R12 R(4,11) 1.1057 -DE/DX = 0.0 ! ! R13 R(5,6) 1.51 -DE/DX = 0.0 ! ! R14 R(5,12) 1.1113 -DE/DX = 0.0 ! ! R15 R(5,13) 1.1057 -DE/DX = 0.0 ! ! R16 R(6,14) 1.0892 -DE/DX = 0.0 ! ! R17 R(6,17) 2.1439 -DE/DX = 0.0 ! ! R18 R(6,20) 2.3598 -DE/DX = 0.0 ! ! R19 R(11,19) 2.3277 -DE/DX = 0.0 ! ! R20 R(15,18) 1.0979 -DE/DX = 0.0 ! ! R21 R(15,21) 1.0972 -DE/DX = 0.0 ! ! R22 R(15,22) 1.4531 -DE/DX = 0.0 ! ! R23 R(15,23) 1.453 -DE/DX = 0.0 ! ! R24 R(16,17) 1.3994 -DE/DX = 0.0 ! ! R25 R(16,19) 1.0733 -DE/DX = 0.0 ! ! R26 R(16,23) 1.4116 -DE/DX = 0.0 ! ! R27 R(17,20) 1.0732 -DE/DX = 0.0 ! ! R28 R(17,22) 1.4113 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.048 -DE/DX = 0.0 ! ! A2 A(2,1,9) 120.1423 -DE/DX = 0.0 ! ! A3 A(6,1,9) 120.89 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.0407 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.1484 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.8872 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.0023 -DE/DX = 0.0 ! ! A8 A(2,3,7) 120.1101 -DE/DX = 0.0 ! ! A9 A(2,3,16) 97.5731 -DE/DX = 0.0 ! ! A10 A(2,3,19) 124.0778 -DE/DX = 0.0 ! ! A11 A(4,3,7) 115.5016 -DE/DX = 0.0 ! ! A12 A(4,3,16) 95.2573 -DE/DX = 0.0 ! ! A13 A(4,3,19) 85.5706 -DE/DX = 0.0 ! ! A14 A(7,3,16) 98.1114 -DE/DX = 0.0 ! ! A15 A(7,3,19) 79.6382 -DE/DX = 0.0 ! ! A16 A(3,4,5) 112.8069 -DE/DX = 0.0 ! ! A17 A(3,4,10) 107.6486 -DE/DX = 0.0 ! ! A18 A(3,4,11) 111.0876 -DE/DX = 0.0 ! ! A19 A(5,4,10) 109.2148 -DE/DX = 0.0 ! ! A20 A(5,4,11) 110.4086 -DE/DX = 0.0 ! ! A21 A(10,4,11) 105.3471 -DE/DX = 0.0 ! ! A22 A(4,5,6) 112.8125 -DE/DX = 0.0 ! ! A23 A(4,5,12) 109.2089 -DE/DX = 0.0 ! ! A24 A(4,5,13) 110.4153 -DE/DX = 0.0 ! ! A25 A(6,5,12) 107.6446 -DE/DX = 0.0 ! ! A26 A(6,5,13) 111.0906 -DE/DX = 0.0 ! ! A27 A(12,5,13) 105.3402 -DE/DX = 0.0 ! ! A28 A(1,6,5) 120.0172 -DE/DX = 0.0 ! ! A29 A(1,6,14) 120.1368 -DE/DX = 0.0 ! ! A30 A(1,6,17) 97.4875 -DE/DX = 0.0 ! ! A31 A(1,6,20) 123.9692 -DE/DX = 0.0 ! ! A32 A(5,6,14) 115.5158 -DE/DX = 0.0 ! ! A33 A(5,6,17) 95.2147 -DE/DX = 0.0 ! ! A34 A(5,6,20) 85.5504 -DE/DX = 0.0 ! ! A35 A(14,6,17) 98.1055 -DE/DX = 0.0 ! ! A36 A(14,6,20) 79.6414 -DE/DX = 0.0 ! ! A37 A(4,11,19) 97.2739 -DE/DX = 0.0 ! ! A38 A(18,15,21) 116.3558 -DE/DX = 0.0 ! ! A39 A(18,15,22) 108.7072 -DE/DX = 0.0 ! ! A40 A(18,15,23) 108.7198 -DE/DX = 0.0 ! ! A41 A(21,15,22) 108.065 -DE/DX = 0.0 ! ! A42 A(21,15,23) 108.0657 -DE/DX = 0.0 ! ! A43 A(22,15,23) 106.5 -DE/DX = 0.0 ! ! A44 A(3,16,17) 107.8875 -DE/DX = 0.0 ! ! A45 A(3,16,23) 101.9327 -DE/DX = 0.0 ! ! A46 A(17,16,19) 131.7331 -DE/DX = 0.0 ! ! A47 A(17,16,23) 109.2083 -DE/DX = 0.0 ! ! A48 A(19,16,23) 111.5667 -DE/DX = 0.0 ! ! A49 A(6,17,16) 107.836 -DE/DX = 0.0 ! ! A50 A(6,17,22) 101.9101 -DE/DX = 0.0 ! ! A51 A(16,17,20) 131.7848 -DE/DX = 0.0 ! ! A52 A(16,17,22) 109.2278 -DE/DX = 0.0 ! ! A53 A(20,17,22) 111.5953 -DE/DX = 0.0 ! ! A54 A(3,19,11) 55.1392 -DE/DX = 0.0 ! ! A55 A(11,19,16) 101.9017 -DE/DX = 0.0 ! ! A56 A(15,22,17) 107.1311 -DE/DX = 0.0 ! ! A57 A(15,23,16) 107.1305 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0509 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -169.1511 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) 169.0735 -DE/DX = 0.0 ! ! D4 D(9,1,2,8) -0.0268 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -35.3856 -DE/DX = 0.0 ! ! D6 D(2,1,6,14) 169.0192 -DE/DX = 0.0 ! ! D7 D(2,1,6,17) 65.0892 -DE/DX = 0.0 ! ! D8 D(2,1,6,20) 70.9467 -DE/DX = 0.0 ! ! D9 D(9,1,6,5) 155.575 -DE/DX = 0.0 ! ! D10 D(9,1,6,14) -0.0201 -DE/DX = 0.0 ! ! D11 D(9,1,6,17) -103.9501 -DE/DX = 0.0 ! ! D12 D(9,1,6,20) -98.0926 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 35.4546 -DE/DX = 0.0 ! ! D14 D(1,2,3,7) -169.1028 -DE/DX = 0.0 ! ! D15 D(1,2,3,16) -65.1193 -DE/DX = 0.0 ! ! D16 D(1,2,3,19) -70.9809 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) -155.5294 -DE/DX = 0.0 ! ! D18 D(8,2,3,7) -0.0868 -DE/DX = 0.0 ! ! D19 D(8,2,3,16) 103.8968 -DE/DX = 0.0 ! ! D20 D(8,2,3,19) 98.0351 -DE/DX = 0.0 ! ! D21 D(2,3,4,5) -33.7075 -DE/DX = 0.0 ! ! D22 D(2,3,4,10) 86.8526 -DE/DX = 0.0 ! ! D23 D(2,3,4,11) -158.2902 -DE/DX = 0.0 ! ! D24 D(7,3,4,5) 169.7664 -DE/DX = 0.0 ! ! D25 D(7,3,4,10) -69.6735 -DE/DX = 0.0 ! ! D26 D(7,3,4,11) 45.1838 -DE/DX = 0.0 ! ! D27 D(16,3,4,5) 68.178 -DE/DX = 0.0 ! ! D28 D(16,3,4,10) -171.262 -DE/DX = 0.0 ! ! D29 D(16,3,4,11) -56.4047 -DE/DX = 0.0 ! ! D30 D(19,3,4,5) 93.4657 -DE/DX = 0.0 ! ! D31 D(19,3,4,10) -145.9742 -DE/DX = 0.0 ! ! D32 D(19,3,4,11) -31.117 -DE/DX = 0.0 ! ! D33 D(2,3,16,17) 57.2512 -DE/DX = 0.0 ! ! D34 D(2,3,16,23) -57.6817 -DE/DX = 0.0 ! ! D35 D(4,3,16,17) -64.0005 -DE/DX = 0.0 ! ! D36 D(4,3,16,23) -178.9334 -DE/DX = 0.0 ! ! D37 D(7,3,16,17) 179.2662 -DE/DX = 0.0 ! ! D38 D(7,3,16,23) 64.3332 -DE/DX = 0.0 ! ! D39 D(2,3,19,11) 139.7892 -DE/DX = 0.0 ! ! D40 D(4,3,19,11) 16.2085 -DE/DX = 0.0 ! ! D41 D(7,3,19,11) -100.7373 -DE/DX = 0.0 ! ! D42 D(3,4,5,6) -0.0086 -DE/DX = 0.0 ! ! D43 D(3,4,5,12) 119.6459 -DE/DX = 0.0 ! ! D44 D(3,4,5,13) -124.9752 -DE/DX = 0.0 ! ! D45 D(10,4,5,6) -119.6686 -DE/DX = 0.0 ! ! D46 D(10,4,5,12) -0.014 -DE/DX = 0.0 ! ! D47 D(10,4,5,13) 115.3649 -DE/DX = 0.0 ! ! D48 D(11,4,5,6) 124.9446 -DE/DX = 0.0 ! ! D49 D(11,4,5,12) -115.4009 -DE/DX = 0.0 ! ! D50 D(11,4,5,13) -0.022 -DE/DX = 0.0 ! ! D51 D(3,4,11,19) 31.7541 -DE/DX = 0.0 ! ! D52 D(5,4,11,19) -94.1726 -DE/DX = 0.0 ! ! D53 D(10,4,11,19) 148.036 -DE/DX = 0.0 ! ! D54 D(4,5,6,1) 33.7018 -DE/DX = 0.0 ! ! D55 D(4,5,6,14) -169.6234 -DE/DX = 0.0 ! ! D56 D(4,5,6,17) -68.0604 -DE/DX = 0.0 ! ! D57 D(4,5,6,20) -93.3322 -DE/DX = 0.0 ! ! D58 D(12,5,6,1) -86.8517 -DE/DX = 0.0 ! ! D59 D(12,5,6,14) 69.8231 -DE/DX = 0.0 ! ! D60 D(12,5,6,17) 171.3861 -DE/DX = 0.0 ! ! D61 D(12,5,6,20) 146.1143 -DE/DX = 0.0 ! ! D62 D(13,5,6,1) 158.2999 -DE/DX = 0.0 ! ! D63 D(13,5,6,14) -45.0253 -DE/DX = 0.0 ! ! D64 D(13,5,6,17) 56.5377 -DE/DX = 0.0 ! ! D65 D(13,5,6,20) 31.2659 -DE/DX = 0.0 ! ! D66 D(1,6,17,16) -57.2643 -DE/DX = 0.0 ! ! D67 D(1,6,17,22) 57.6605 -DE/DX = 0.0 ! ! D68 D(5,6,17,16) 63.9777 -DE/DX = 0.0 ! ! D69 D(5,6,17,22) 178.9025 -DE/DX = 0.0 ! ! D70 D(14,6,17,16) -179.2841 -DE/DX = 0.0 ! ! D71 D(14,6,17,22) -64.3593 -DE/DX = 0.0 ! ! D72 D(4,11,19,3) -22.5312 -DE/DX = 0.0 ! ! D73 D(4,11,19,16) 25.2767 -DE/DX = 0.0 ! ! D74 D(18,15,22,17) 108.2807 -DE/DX = 0.0 ! ! D75 D(21,15,22,17) -124.6013 -DE/DX = 0.0 ! ! D76 D(23,15,22,17) -8.7005 -DE/DX = 0.0 ! ! D77 D(18,15,23,16) -108.2429 -DE/DX = 0.0 ! ! D78 D(21,15,23,16) 124.6302 -DE/DX = 0.0 ! ! D79 D(22,15,23,16) 8.7299 -DE/DX = 0.0 ! ! D80 D(3,16,17,6) 0.0075 -DE/DX = 0.0 ! ! D81 D(3,16,17,20) 103.4623 -DE/DX = 0.0 ! ! D82 D(3,16,17,22) -109.9807 -DE/DX = 0.0 ! ! D83 D(19,16,17,6) -103.6175 -DE/DX = 0.0 ! ! D84 D(19,16,17,20) -0.1627 -DE/DX = 0.0 ! ! D85 D(19,16,17,22) 146.3942 -DE/DX = 0.0 ! ! D86 D(23,16,17,6) 110.038 -DE/DX = 0.0 ! ! D87 D(23,16,17,20) -146.5073 -DE/DX = 0.0 ! ! D88 D(23,16,17,22) 0.0497 -DE/DX = 0.0 ! ! D89 D(17,16,19,11) 70.1589 -DE/DX = 0.0 ! ! D90 D(23,16,19,11) -144.0868 -DE/DX = 0.0 ! ! D91 D(3,16,23,15) 108.4089 -DE/DX = 0.0 ! ! D92 D(17,16,23,15) -5.5491 -DE/DX = 0.0 ! ! D93 D(19,16,23,15) -159.1446 -DE/DX = 0.0 ! ! D94 D(6,17,22,15) -108.4269 -DE/DX = 0.0 ! ! D95 D(16,17,22,15) 5.4699 -DE/DX = 0.0 ! ! D96 D(20,17,22,15) 159.241 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.587236 0.679310 1.468095 2 6 0 0.601441 -0.728241 1.438436 3 6 0 1.002030 -1.352345 0.264645 4 6 0 2.089721 -0.738051 -0.583998 5 6 0 2.074693 0.804081 -0.551015 6 6 0 0.975606 1.360323 0.322388 7 1 0 0.859407 -2.425013 0.139933 8 1 0 0.142319 -1.295406 2.242756 9 1 0 0.116687 1.202631 2.295249 10 1 0 3.065471 -1.102653 -0.196851 11 1 0 2.034128 -1.101975 -1.626620 12 1 0 3.043286 1.170632 -0.147968 13 1 0 2.011987 1.211214 -1.577114 14 1 0 0.810353 2.433885 0.241890 15 6 0 -2.405987 -0.033112 0.317229 16 6 0 -0.612051 -0.687105 -0.973572 17 6 0 -0.627375 0.711875 -0.944938 18 1 0 -2.244183 -0.053856 1.402895 19 1 0 -0.274799 -1.382825 -1.718032 20 1 0 -0.304012 1.445307 -1.658529 21 1 0 -3.450098 -0.037114 -0.019780 22 8 0 -1.761171 1.149677 -0.227570 23 8 0 -1.736647 -1.178245 -0.275970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407935 0.000000 3 C 2.397491 1.388438 0.000000 4 C 2.911607 2.511038 1.510173 0.000000 5 C 2.510957 2.911426 2.542849 1.542558 0.000000 6 C 1.388256 2.397428 2.713411 2.542825 1.510044 7 H 3.387464 2.152136 1.089271 2.209884 3.518719 8 H 2.167384 1.086002 2.157607 3.477579 3.993379 9 H 1.086032 2.167345 3.381580 3.993641 3.477622 10 H 3.476937 2.980905 2.129111 1.111264 2.177776 11 H 3.852757 3.403944 2.169054 1.105709 2.188978 12 H 2.980812 3.476349 3.271450 2.177723 1.111296 13 H 3.403841 3.852878 3.314200 2.189053 1.105698 14 H 2.152184 3.387390 3.791147 3.518530 2.209868 15 C 3.285030 3.284042 3.654822 4.639024 4.640177 16 C 3.044194 2.700377 2.140323 2.730190 3.101740 17 C 2.701679 3.043746 2.894659 3.100833 2.732188 18 H 2.925528 2.924659 3.676898 4.816491 4.817314 19 H 3.891903 3.340593 2.358438 2.700503 3.415348 20 H 3.340188 3.890417 3.637472 3.413448 2.701111 21 H 4.362007 4.361080 4.651040 5.612419 5.613657 22 O 2.934542 3.447330 3.760008 4.303477 3.864959 23 O 3.448580 2.933998 2.796950 3.863902 4.304833 6 7 8 9 10 6 C 0.000000 7 H 3.791511 0.000000 8 H 3.381578 2.492406 0.000000 9 H 2.157495 4.284486 2.498720 0.000000 10 H 3.271605 2.593989 3.812303 4.496691 0.000000 11 H 3.313912 2.500221 4.311429 4.936481 1.762926 12 H 2.128971 4.216738 4.495833 3.812521 2.273919 13 H 2.168970 4.183161 4.936619 4.311314 2.892911 14 H 1.089185 4.860215 4.284547 2.492678 4.217245 15 C 3.657439 4.051595 3.434371 3.435623 5.598666 16 C 2.896917 2.534838 3.359147 3.845433 3.781554 17 C 2.143863 3.636967 3.844866 3.360548 4.182016 18 H 3.678917 4.104842 2.818191 2.819354 5.643721 19 H 3.640287 2.413423 3.983650 4.790017 3.681018 20 H 2.359805 4.423504 4.788606 3.983496 4.470126 21 H 4.653683 4.929442 4.428073 4.429253 6.604496 22 O 2.799423 4.447571 3.962854 3.145436 5.326388 23 O 3.762801 2.909794 3.144554 3.964163 4.803365 11 12 13 14 15 11 H 0.000000 12 H 2.893018 0.000000 13 H 2.313825 1.762862 0.000000 14 H 4.182256 2.594954 2.499525 0.000000 15 C 4.963430 5.599999 4.965419 4.054207 0.000000 16 C 2.756964 4.182619 3.294459 3.638841 2.304796 17 C 3.292163 3.784094 2.759568 2.537901 2.304677 18 H 5.346069 5.644632 5.347508 4.106942 1.097853 19 H 2.327740 4.471569 3.460966 4.425621 3.241293 20 H 3.457826 3.682614 2.329224 2.414682 3.241550 21 H 5.813140 6.605991 5.815324 4.932114 1.097159 22 O 4.629424 4.805162 4.007714 2.912442 1.453129 23 O 4.006097 5.327417 4.631927 4.450042 1.453008 16 17 18 19 20 16 C 0.000000 17 C 1.399357 0.000000 18 H 2.951687 2.951734 0.000000 19 H 1.073306 2.260476 3.922349 0.000000 20 H 2.260805 1.073172 3.922253 2.828909 0.000000 21 H 3.063775 3.063441 1.865079 3.844155 3.844597 22 O 2.291454 1.411304 2.083317 3.293075 2.063577 23 O 1.411588 2.291409 2.083371 2.063588 3.293469 21 22 23 21 H 0.000000 22 O 2.074639 0.000000 23 O 2.074543 2.328554 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 0.601057 0.706038 1.451755 2 6 0 0.599698 -0.701896 1.453402 3 6 0 0.988886 -1.356332 0.292365 4 6 0 2.079974 -0.773123 -0.573670 5 6 0 2.082001 0.769433 -0.574989 6 6 0 0.992459 1.357075 0.289770 7 1 0 0.834019 -2.429865 0.192091 8 1 0 0.137483 -1.245927 2.271807 9 1 0 0.139472 1.252790 2.268740 10 1 0 3.053150 -1.139796 -0.182022 11 1 0 2.016373 -1.159500 -1.607720 12 1 0 3.056104 1.134120 -0.183705 13 1 0 2.019812 1.154322 -1.609668 14 1 0 0.838690 2.430344 0.185977 15 6 0 -2.404219 0.001350 0.327853 16 6 0 -0.622557 -0.700977 -0.954528 17 6 0 -0.622415 0.698378 -0.957006 18 1 0 -2.238468 0.002960 1.413121 19 1 0 -0.295832 -1.416762 -1.684520 20 1 0 -0.293775 1.412144 -1.687918 21 1 0 -3.449602 0.001403 -0.005213 22 8 0 -1.748564 1.164531 -0.245480 23 8 0 -1.749778 -1.164020 -0.242106 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533331 1.0814120 0.9942633 ********************************************************************** 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 -- -0.94492 -0.86781 -0.80107 -0.78772 -0.76550 Alpha occ. eigenvalues -- -0.65827 -0.63422 -0.62157 -0.60247 -0.58367 Alpha occ. eigenvalues -- -0.56782 -0.55266 -0.52881 -0.50293 -0.49928 Alpha occ. eigenvalues -- -0.49384 -0.48620 -0.46381 -0.46172 -0.44395 Alpha occ. eigenvalues -- -0.42938 -0.42392 -0.38879 -0.30844 -0.29895 Alpha virt. eigenvalues -- 0.01630 0.01792 0.06114 0.08346 0.08935 Alpha virt. eigenvalues -- 0.11346 0.14396 0.14881 0.16242 0.16811 Alpha virt. eigenvalues -- 0.17374 0.18488 0.18559 0.18863 0.19229 Alpha virt. eigenvalues -- 0.19976 0.20750 0.20836 0.21216 0.21798 Alpha virt. eigenvalues -- 0.21914 0.22708 0.23003 0.23603 0.23954 Alpha virt. eigenvalues -- 0.24108 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 0.07827 0.31886 -0.02280 0.34832 -0.25989 2 1PX -0.00692 0.04178 0.00269 -0.00622 0.03288 3 1PY -0.01524 -0.05645 -0.01629 -0.08195 0.06081 4 1PZ -0.03264 -0.10640 0.01286 0.00601 -0.00156 5 2 C 1S 0.07834 0.31889 0.02230 0.34678 -0.26153 6 1PX -0.00692 0.04184 -0.00284 -0.00628 0.03254 7 1PY 0.01512 0.05609 -0.01644 0.08306 -0.05970 8 1PZ -0.03273 -0.10660 -0.01268 0.00648 -0.00066 9 3 C 1S 0.07856 0.34288 0.04716 0.07043 -0.02478 10 1PX -0.01944 0.03434 -0.01578 -0.03920 0.12751 11 1PY 0.02808 0.10650 -0.00229 0.03808 -0.01334 12 1PZ -0.00063 0.01477 -0.00399 0.14895 -0.11326 13 4 C 1S 0.05199 0.35860 0.01602 -0.16335 0.36024 14 1PX -0.01964 -0.06172 -0.00805 -0.01069 0.05299 15 1PY 0.00820 0.05611 -0.01031 -0.02694 0.06934 16 1PZ 0.00952 0.05329 0.00308 0.05518 -0.03101 17 5 C 1S 0.05194 0.35848 -0.01671 -0.16167 0.36224 18 1PX -0.01962 -0.06181 0.00809 -0.01113 0.05227 19 1PY -0.00817 -0.05592 -0.01020 0.02806 -0.06835 20 1PZ 0.00953 0.05338 -0.00315 0.05546 -0.03050 21 6 C 1S 0.07835 0.34264 -0.04761 0.07360 -0.02116 22 1PX -0.01939 0.03408 0.01558 -0.03936 0.12768 23 1PY -0.02803 -0.10659 -0.00209 -0.03759 0.01294 24 1PZ -0.00053 0.01506 0.00395 0.14902 -0.11332 25 7 H 1S 0.02767 0.11000 0.02644 0.00829 -0.01016 26 8 H 1S 0.02535 0.09111 0.01093 0.14454 -0.11138 27 9 H 1S 0.02532 0.09110 -0.01105 0.14521 -0.11067 28 10 H 1S 0.01688 0.13861 0.00614 -0.06412 0.16883 29 11 H 1S 0.02108 0.13607 0.00904 -0.10037 0.16201 30 12 H 1S 0.01687 0.13858 -0.00642 -0.06336 0.16975 31 13 H 1S 0.02105 0.13599 -0.00930 -0.09954 0.16299 32 14 H 1S 0.02758 0.10986 -0.02653 0.00976 -0.00843 33 15 C 1S 0.32743 -0.12257 0.00041 0.32555 0.30527 34 1PX 0.15191 -0.02443 -0.00002 -0.02600 -0.03263 35 1PY -0.00018 -0.00011 -0.24857 -0.00012 -0.00024 36 1PZ -0.11804 0.03796 0.00027 0.03216 0.00056 37 16 C 1S 0.29766 0.08261 0.15951 -0.34017 -0.26093 38 1PX -0.13700 0.09791 -0.12191 -0.00300 0.00085 39 1PY 0.07197 0.01722 -0.11242 -0.07140 -0.05823 40 1PZ 0.09553 -0.00349 0.07652 0.05896 0.00789 41 17 C 1S 0.29778 0.08207 -0.15940 -0.33964 -0.26032 42 1PX -0.13717 0.09800 0.12165 -0.00272 0.00117 43 1PY -0.07150 -0.01763 -0.11292 0.07197 0.05869 44 1PZ 0.09594 -0.00366 -0.07625 0.05862 0.00773 45 18 H 1S 0.10654 -0.03312 0.00014 0.16301 0.12556 46 19 H 1S 0.07465 0.05577 0.06659 -0.15781 -0.09828 47 20 H 1S 0.07464 0.05557 -0.06661 -0.15727 -0.09773 48 21 H 1S 0.09842 -0.04774 0.00015 0.15038 0.14923 49 22 O 1S 0.47007 -0.14705 -0.62320 0.04705 0.07214 50 1PX 0.06614 0.03273 -0.06256 -0.16003 -0.15761 51 1PY -0.21033 0.05239 0.08789 -0.04622 -0.05113 52 1PZ -0.02394 -0.00933 0.02665 0.13799 0.10548 53 23 O 1S 0.46955 -0.14603 0.62365 0.04752 0.07285 54 1PX 0.06628 0.03287 0.06253 -0.16030 -0.15797 55 1PY 0.21012 -0.05232 0.08812 0.04692 0.05178 56 1PZ -0.02442 -0.00927 -0.02671 0.13796 0.10547 6 7 8 9 10 O O O O O Eigenvalues -- -0.94492 -0.86781 -0.80107 -0.78772 -0.76550 1 1 C 1S -0.22643 -0.03993 -0.13026 0.27370 -0.19911 2 1PX -0.03174 -0.01980 -0.01681 -0.02354 0.07325 3 1PY -0.16111 0.00357 -0.08869 0.18268 0.22192 4 1PZ 0.09506 -0.00564 0.01073 -0.01490 -0.21629 5 2 C 1S 0.22646 -0.04039 0.13108 -0.27350 -0.19906 6 1PX 0.03147 -0.01987 0.01647 0.02390 0.07280 7 1PY -0.16137 -0.00321 -0.08791 0.18285 -0.22258 8 1PZ -0.09463 -0.00552 -0.00991 0.01474 -0.21576 9 3 C 1S 0.45048 -0.01761 0.08618 -0.05602 0.36700 10 1PX 0.02377 -0.03114 0.02994 0.18347 -0.01672 11 1PY -0.01794 0.00431 0.00724 -0.00374 -0.13522 12 1PZ 0.01947 -0.02984 0.10423 -0.23216 -0.02698 13 4 C 1S 0.25011 -0.05818 0.01009 0.35346 -0.14455 14 1PX -0.06399 -0.03206 0.00645 0.02899 -0.16674 15 1PY -0.14688 -0.00943 -0.00608 -0.19061 -0.15092 16 1PZ 0.05266 -0.01776 0.03323 -0.03588 0.11430 17 5 C 1S -0.24867 -0.05797 -0.00949 -0.35320 -0.14487 18 1PX 0.06393 -0.03203 -0.00591 -0.02930 -0.16646 19 1PY -0.14741 0.00962 -0.00677 -0.19067 0.15139 20 1PZ -0.05227 -0.01766 -0.03347 0.03603 0.11391 21 6 C 1S -0.45027 -0.01704 -0.08754 0.05555 0.36689 22 1PX -0.02308 -0.03105 -0.02956 -0.18352 -0.01684 23 1PY -0.01793 -0.00417 0.00638 -0.00298 0.13521 24 1PZ -0.01936 -0.02953 -0.10392 0.23222 -0.02745 25 7 H 1S 0.21566 -0.00764 0.02262 -0.02667 0.25163 26 8 H 1S 0.10205 -0.01405 0.07729 -0.17622 -0.13883 27 9 H 1S -0.10200 -0.01381 -0.07683 0.17636 -0.13888 28 10 H 1S 0.11764 -0.04297 0.01548 0.19991 -0.09825 29 11 H 1S 0.11819 -0.01049 -0.01813 0.21524 -0.09221 30 12 H 1S -0.11686 -0.04283 -0.01510 -0.19974 -0.09850 31 13 H 1S -0.11770 -0.01047 0.01837 -0.21508 -0.09231 32 14 H 1S -0.21563 -0.00729 -0.02362 0.02635 0.25168 33 15 C 1S 0.00253 0.44576 0.00012 -0.00002 0.03931 34 1PX -0.00026 -0.09707 -0.00020 -0.00008 -0.02293 35 1PY 0.06683 0.00034 -0.28195 -0.06837 -0.00059 36 1PZ 0.00013 0.08239 0.00043 0.00001 0.01778 37 16 C 1S 0.08120 0.24796 -0.34452 -0.06187 -0.04273 38 1PX 0.05097 0.12914 0.02477 0.01356 0.06137 39 1PY -0.06003 0.21343 0.23479 0.04151 -0.08034 40 1PZ 0.00369 -0.09997 0.04199 -0.01768 0.03686 41 17 C 1S -0.08533 0.24793 0.34491 0.06179 -0.04153 42 1PX -0.05055 0.12908 -0.02450 -0.01349 0.06103 43 1PY -0.05908 -0.21386 0.23440 0.04168 0.08126 44 1PZ -0.00294 -0.09924 -0.04277 0.01727 0.03633 45 18 H 1S 0.00121 0.23520 0.00006 -0.00007 0.01926 46 19 H 1S 0.07402 0.10070 -0.25982 -0.02608 0.01356 47 20 H 1S -0.07578 0.10068 0.25995 0.02622 0.01458 48 21 H 1S 0.00122 0.23732 0.00008 0.00003 0.02862 49 22 O 1S 0.09247 -0.36987 -0.11817 -0.03468 0.03673 50 1PX -0.05496 -0.09869 0.30261 0.08132 -0.01370 51 1PY -0.02229 -0.16906 0.06385 0.01488 0.03710 52 1PZ 0.02495 0.08023 -0.23247 -0.04238 0.03612 53 23 O 1S -0.09210 -0.37020 0.11766 0.03495 0.03705 54 1PX 0.05250 -0.09847 -0.30252 -0.08151 -0.01503 55 1PY -0.02165 0.16930 0.06499 0.01499 -0.03669 56 1PZ -0.02287 0.07959 0.23210 0.04222 0.03734 11 12 13 14 15 O O O O O Eigenvalues -- -0.65827 -0.63422 -0.62157 -0.60247 -0.58367 1 1 C 1S -0.05638 -0.00338 -0.03783 0.21854 -0.01542 2 1PX 0.08942 -0.15534 0.01913 -0.04422 0.08020 3 1PY -0.03134 0.11721 -0.17271 0.12313 0.05473 4 1PZ -0.16892 0.13699 -0.17072 0.14086 -0.04046 5 2 C 1S -0.05638 -0.00363 -0.03851 -0.21856 -0.01555 6 1PX 0.08944 -0.15553 0.01945 0.04446 0.08005 7 1PY 0.03079 -0.11641 0.17268 0.12243 -0.05495 8 1PZ -0.16905 0.13717 -0.17147 -0.14084 -0.04022 9 3 C 1S 0.01962 0.00392 -0.05502 0.21923 -0.01734 10 1PX 0.04748 -0.08984 -0.03967 -0.04699 0.05520 11 1PY 0.14478 -0.18790 0.24639 -0.16972 0.00406 12 1PZ 0.05175 -0.04175 -0.07167 -0.13931 0.12703 13 4 C 1S 0.00611 0.01753 -0.00548 -0.17286 0.00374 14 1PX -0.00553 0.06951 -0.17224 -0.17779 0.25779 15 1PY 0.06733 -0.07325 0.13873 0.06669 0.01823 16 1PZ 0.14643 -0.15177 -0.00259 0.06967 0.26305 17 5 C 1S 0.00576 0.01750 -0.00499 0.17286 0.00358 18 1PX -0.00585 0.06969 -0.17206 0.17884 0.25728 19 1PY -0.06722 0.07280 -0.13808 0.06637 -0.01860 20 1PZ 0.14656 -0.15196 -0.00235 -0.06918 0.26302 21 6 C 1S 0.01971 0.00391 -0.05560 -0.21921 -0.01722 22 1PX 0.04704 -0.08936 -0.03975 0.04688 0.05503 23 1PY -0.14454 0.18811 -0.24685 -0.16915 -0.00448 24 1PZ 0.05206 -0.04208 -0.07052 0.14003 0.12697 25 7 H 1S -0.09551 0.13318 -0.17522 0.23893 -0.02329 26 8 H 1S -0.14206 0.14854 -0.16124 -0.23317 -0.03042 27 9 H 1S -0.14205 0.14879 -0.16061 0.23339 -0.03044 28 10 H 1S 0.01675 0.03095 -0.13506 -0.18328 0.21560 29 11 H 1S -0.11121 0.11448 -0.02563 -0.13303 -0.18414 30 12 H 1S 0.01651 0.03089 -0.13446 0.18397 0.21525 31 13 H 1S -0.11138 0.11454 -0.02543 0.13272 -0.18408 32 14 H 1S -0.09533 0.13329 -0.17572 -0.23885 -0.02374 33 15 C 1S -0.09628 0.00944 0.03675 0.00008 0.12414 34 1PX 0.26673 0.28870 0.05816 -0.00038 -0.19113 35 1PY -0.00022 0.00021 0.00043 -0.16709 0.00128 36 1PZ -0.09168 0.34020 0.35263 -0.00018 0.27758 37 16 C 1S -0.06103 -0.01203 0.03064 0.04217 0.04300 38 1PX -0.09790 0.01038 0.16214 0.12380 -0.17934 39 1PY 0.25602 -0.00554 -0.10645 -0.03106 -0.14711 40 1PZ 0.21733 0.18949 0.04931 -0.05821 0.02831 41 17 C 1S -0.06104 -0.01201 0.03046 -0.04224 0.04370 42 1PX -0.09811 0.01030 0.16224 -0.12420 -0.17817 43 1PY -0.25531 0.00617 0.10657 -0.03062 0.14767 44 1PZ 0.21808 0.18940 0.04885 0.05874 0.02714 45 18 H 1S -0.09478 0.25501 0.25122 -0.00029 0.23584 46 19 H 1S -0.25944 -0.07180 0.07359 0.09668 0.02632 47 20 H 1S -0.25943 -0.07163 0.07380 -0.09706 0.02732 48 21 H 1S -0.19920 -0.24052 -0.08257 0.00032 0.13926 49 22 O 1S -0.14885 -0.06992 0.10825 0.02463 -0.07318 50 1PX 0.08762 0.24893 0.10149 0.14164 0.24177 51 1PY -0.26463 -0.04480 0.20152 0.03998 0.08533 52 1PZ 0.05566 0.19892 0.18905 -0.12656 -0.14483 53 23 O 1S -0.14880 -0.06996 0.10819 -0.02516 -0.07278 54 1PX 0.08787 0.24872 0.10122 -0.14153 0.24303 55 1PY 0.26459 0.04519 -0.20088 0.04100 -0.08656 56 1PZ 0.05482 0.19910 0.18960 0.12578 -0.14533 16 17 18 19 20 O O O O O Eigenvalues -- -0.56782 -0.55266 -0.52881 -0.50293 -0.49928 1 1 C 1S 0.09964 -0.00568 0.00204 -0.02682 0.04400 2 1PX -0.06437 0.04436 -0.01757 -0.14713 0.11238 3 1PY 0.05549 0.05088 0.29045 0.02293 -0.18268 4 1PZ 0.09876 0.07259 -0.24711 0.25215 -0.18175 5 2 C 1S -0.09967 -0.00531 0.00224 0.02613 0.04450 6 1PX 0.06427 0.04395 -0.01831 0.14470 0.11536 7 1PY 0.05441 -0.05102 -0.29106 0.02077 0.18240 8 1PZ -0.09885 0.07324 -0.24648 -0.24947 -0.18673 9 3 C 1S 0.12104 -0.01436 -0.01832 0.07825 -0.01412 10 1PX 0.05730 0.08511 -0.27308 0.11158 -0.04502 11 1PY -0.06490 -0.03488 0.03187 0.41152 -0.01173 12 1PZ 0.00132 0.04446 0.29783 0.09713 0.10433 13 4 C 1S -0.03418 -0.01710 -0.01052 0.03529 -0.05827 14 1PX -0.03117 0.17946 0.21829 -0.07811 0.14316 15 1PY 0.00638 -0.04698 0.24507 0.01497 -0.19119 16 1PZ 0.10697 0.24132 -0.20773 0.22496 -0.14553 17 5 C 1S 0.03416 -0.01706 -0.01053 -0.03454 -0.05886 18 1PX 0.03143 0.17962 0.21786 0.07683 0.14485 19 1PY 0.00598 0.04695 -0.24594 0.01289 0.19079 20 1PZ -0.10728 0.24177 -0.20723 -0.22192 -0.15020 21 6 C 1S -0.12098 -0.01389 -0.01827 -0.07804 -0.01551 22 1PX -0.05758 0.08541 -0.27315 -0.11004 -0.04721 23 1PY -0.06442 0.03477 -0.03003 0.41161 0.01933 24 1PZ -0.00075 0.04461 0.29787 -0.10063 0.10234 25 7 H 1S 0.09722 0.00473 -0.02673 -0.28387 0.00312 26 8 H 1S -0.14100 0.04183 -0.02441 -0.17927 -0.18664 27 9 H 1S 0.14131 0.04116 -0.02456 0.18172 -0.18340 28 10 H 1S -0.01168 0.17564 0.02262 0.02196 0.07055 29 11 H 1S -0.09828 -0.15915 0.06641 -0.13938 0.12535 30 12 H 1S 0.01172 0.17585 0.02275 -0.02200 0.06991 31 13 H 1S 0.09843 -0.15951 0.06636 0.13712 0.12812 32 14 H 1S -0.09692 0.00480 -0.02628 0.28412 0.00815 33 15 C 1S -0.00038 -0.09144 -0.02493 -0.00057 0.05310 34 1PX 0.00103 0.28138 -0.06753 -0.00355 0.29734 35 1PY 0.32437 -0.00071 -0.00046 -0.07704 -0.00115 36 1PZ -0.00114 0.06257 -0.04607 0.00089 -0.05243 37 16 C 1S -0.18083 0.06174 0.02415 0.06309 -0.04833 38 1PX -0.19415 0.18888 0.07560 0.00175 -0.04478 39 1PY 0.11236 0.14447 0.07088 -0.01075 -0.28160 40 1PZ 0.22465 -0.20874 0.01144 -0.01202 -0.16262 41 17 C 1S 0.18094 0.06118 0.02365 -0.06188 -0.04959 42 1PX 0.19577 0.18835 0.07531 -0.00075 -0.04441 43 1PY 0.11059 -0.14558 -0.07108 -0.01707 0.28085 44 1PZ -0.22572 -0.20729 0.01181 0.01566 -0.16322 45 18 H 1S -0.00057 0.02229 -0.05660 -0.00007 0.01615 46 19 H 1S -0.30370 0.09582 -0.01342 0.03142 0.18996 47 20 H 1S 0.30405 0.09470 -0.01384 -0.03558 0.18919 48 21 H 1S -0.00066 -0.25963 0.04667 0.00216 -0.18378 49 22 O 1S -0.07526 0.13734 0.04728 0.04534 -0.09088 50 1PX -0.26998 -0.22043 -0.06196 0.01527 -0.01151 51 1PY -0.11701 0.07462 0.07468 0.12938 -0.21770 52 1PZ 0.16683 0.25043 0.05321 0.01559 -0.01328 53 23 O 1S 0.07603 0.13688 0.04687 -0.04313 -0.09204 54 1PX 0.26812 -0.22174 -0.06230 -0.01487 -0.01130 55 1PY -0.11746 -0.07300 -0.07370 0.12399 0.22088 56 1PZ -0.16504 0.25083 0.05382 -0.01570 -0.01400 21 22 23 24 25 O O O O O Eigenvalues -- -0.49384 -0.48620 -0.46381 -0.46172 -0.44395 1 1 C 1S -0.02572 0.01412 -0.02727 0.02834 0.03396 2 1PX -0.02549 0.04217 0.03937 0.23730 -0.01140 3 1PY 0.24696 0.00507 0.00211 0.15506 0.01048 4 1PZ 0.10726 -0.01560 0.07898 0.02265 0.03165 5 2 C 1S -0.02555 -0.01422 0.02654 0.02893 -0.03406 6 1PX -0.02511 -0.04273 -0.04529 0.23618 0.01038 7 1PY -0.24658 0.00602 0.00578 -0.15533 0.01189 8 1PZ 0.10651 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0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.825349 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.825277 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.871918 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.425689 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.426034 Mulliken charges: 1 1 C -0.174130 2 C -0.174773 3 C -0.096354 4 C -0.264632 5 C -0.264470 6 C -0.097021 7 H 0.132038 8 H 0.143334 9 H 0.143290 10 H 0.142179 11 H 0.129262 12 H 0.142182 13 H 0.129253 14 H 0.132075 15 C 0.213458 16 C 0.006221 17 C 0.006016 18 H 0.126337 19 H 0.174651 20 H 0.174723 21 H 0.128082 22 O -0.425689 23 O -0.426034 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.030839 2 C -0.031439 3 C 0.035684 4 C 0.006809 5 C 0.006965 6 C 0.035054 15 C 0.467877 16 C 0.180872 17 C 0.180739 22 O -0.425689 23 O -0.426034 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1524 Y= -0.0011 Z= -0.8213 Tot= 1.4151 N-N= 3.821403753423D+02 E-N=-6.880733609852D+02 KE=-3.752887477526D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.165558 -1.023671 2 O -1.086770 -1.118411 3 O -1.057422 -0.868343 4 O -0.964273 -0.969665 5 O -0.953676 -0.967426 6 O -0.944924 -0.984034 7 O -0.867814 -0.803188 8 O -0.801067 -0.736022 9 O -0.787718 -0.817634 10 O -0.765501 -0.794921 11 O -0.658271 -0.633346 12 O -0.634219 -0.606744 13 O -0.621568 -0.602795 14 O -0.602473 -0.640926 15 O -0.583667 -0.555537 16 O -0.567822 -0.543515 17 O -0.552656 -0.507380 18 O -0.528806 -0.499500 19 O -0.502927 -0.527561 20 O -0.499276 -0.494003 21 O -0.493843 -0.487777 22 O -0.486196 -0.342720 23 O -0.463812 -0.415804 24 O -0.461725 -0.470794 25 O -0.443945 -0.403988 26 O -0.429382 -0.448096 27 O -0.423917 -0.445407 28 O -0.388791 -0.382056 29 O -0.308445 -0.370839 30 O -0.298951 -0.302334 31 V 0.016304 -0.300255 32 V 0.017916 -0.285336 33 V 0.061136 -0.190750 34 V 0.083462 -0.151133 35 V 0.089346 -0.257392 36 V 0.113455 -0.133732 37 V 0.143961 -0.214550 38 V 0.148813 -0.227473 39 V 0.162422 -0.159978 40 V 0.168107 -0.154000 41 V 0.173743 -0.219010 42 V 0.184882 -0.270742 43 V 0.185589 -0.196647 44 V 0.188630 -0.267258 45 V 0.192288 -0.245688 46 V 0.199762 -0.225993 47 V 0.207496 -0.259811 48 V 0.208357 -0.240237 49 V 0.212164 -0.257045 50 V 0.217983 -0.270280 51 V 0.219141 -0.261659 52 V 0.227080 -0.263241 53 V 0.230032 -0.261816 54 V 0.236032 -0.243474 55 V 0.239538 -0.246719 56 V 0.241077 -0.215553 Total kinetic energy from orbitals=-3.752887477526D+01 1|1| IMPERIAL COLLEGE-CHWS-280|FTS|RPM6|ZDO|C9H12O2|PS4615|06-Feb-2018 |0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprint integ ral=grid=ultrafine pop=full||Title Card Required||0,1|C,0.5872358918,0 .6793098249,1.4680950938|C,0.6014406975,-0.7282410981,1.4384355483|C,1 .002029823,-1.3523445673,0.264645198|C,2.0897205333,-0.7380509492,-0.5 839977467|C,2.0746934555,0.8040813266,-0.5510152215|C,0.9756056975,1.3 603227627,0.3223884687|H,0.8594067319,-2.4250128241,0.1399330053|H,0.1 423189524,-1.2954060762,2.2427556695|H,0.1166866409,1.2026310415,2.295 2488397|H,3.0654712644,-1.1026532266,-0.1968507727|H,2.0341278408,-1.1 019752493,-1.6266198573|H,3.0432859332,1.1706318962,-0.1479677844|H,2. 0119874479,1.2112138294,-1.5771137497|H,0.8103528697,2.4338851209,0.24 18899412|C,-2.4059874329,-0.0331120885,0.3172294329|C,-0.6120513885,-0 .6871054219,-0.9735720623|C,-0.627374622,0.7118746666,-0.9449381311|H, -2.2441825656,-0.0538557975,1.4028952519|H,-0.2747986604,-1.3828249643 ,-1.7180320191|H,-0.3040122065,1.4453070069,-1.6585291705|H,-3.4500981 736,-0.03711416,-0.019780091|O,-1.7611705319,1.149676785,-0.2275703629 |O,-1.7366471985,-1.1782448379,-0.2759704804||Version=EM64W-G09RevD.01 |State=1-A|HF=-0.0061537|RMSD=5.244e-009|RMSF=1.913e-005|Dipole=0.4545 349,0.0117522,-0.3213051|PG=C01 [X(C9H12O2)]||@ THE MOST INCOMPREHENSIBLE THING ABOUT THE WORLD IS THAT IT IS COMPREHENSIBLE. -- A. EINSTEIN Job cpu time: 0 days 0 hours 0 minutes 21.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 12:27:35 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - exo\TS_berny_endo_pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.5872358918,0.6793098249,1.4680950938 C,0,0.6014406975,-0.7282410981,1.4384355483 C,0,1.002029823,-1.3523445673,0.264645198 C,0,2.0897205333,-0.7380509492,-0.5839977467 C,0,2.0746934555,0.8040813266,-0.5510152215 C,0,0.9756056975,1.3603227627,0.3223884687 H,0,0.8594067319,-2.4250128241,0.1399330053 H,0,0.1423189524,-1.2954060762,2.2427556695 H,0,0.1166866409,1.2026310415,2.2952488397 H,0,3.0654712644,-1.1026532266,-0.1968507727 H,0,2.0341278408,-1.1019752493,-1.6266198573 H,0,3.0432859332,1.1706318962,-0.1479677844 H,0,2.0119874479,1.2112138294,-1.5771137497 H,0,0.8103528697,2.4338851209,0.2418899412 C,0,-2.4059874329,-0.0331120885,0.3172294329 C,0,-0.6120513885,-0.6871054219,-0.9735720623 C,0,-0.627374622,0.7118746666,-0.9449381311 H,0,-2.2441825656,-0.0538557975,1.4028952519 H,0,-0.2747986604,-1.3828249643,-1.7180320191 H,0,-0.3040122065,1.4453070069,-1.6585291705 H,0,-3.4500981736,-0.03711416,-0.019780091 O,0,-1.7611705319,1.149676785,-0.2275703629 O,0,-1.7366471985,-1.1782448379,-0.2759704804 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4079 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3883 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.086 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3884 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.086 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5102 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0893 calculate D2E/DX2 analytically ! ! R8 R(3,16) 2.1403 calculate D2E/DX2 analytically ! ! R9 R(3,19) 2.3584 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.5426 calculate D2E/DX2 analytically ! ! R11 R(4,10) 1.1113 calculate D2E/DX2 analytically ! ! R12 R(4,11) 1.1057 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.51 calculate D2E/DX2 analytically ! ! R14 R(5,12) 1.1113 calculate D2E/DX2 analytically ! ! R15 R(5,13) 1.1057 calculate D2E/DX2 analytically ! ! R16 R(6,14) 1.0892 calculate D2E/DX2 analytically ! ! R17 R(6,17) 2.1439 calculate D2E/DX2 analytically ! ! R18 R(6,20) 2.3598 calculate D2E/DX2 analytically ! ! R19 R(11,19) 2.3277 calculate D2E/DX2 analytically ! ! R20 R(15,18) 1.0979 calculate D2E/DX2 analytically ! ! R21 R(15,21) 1.0972 calculate D2E/DX2 analytically ! ! R22 R(15,22) 1.4531 calculate D2E/DX2 analytically ! ! R23 R(15,23) 1.453 calculate D2E/DX2 analytically ! ! R24 R(16,17) 1.3994 calculate D2E/DX2 analytically ! ! R25 R(16,19) 1.0733 calculate D2E/DX2 analytically ! ! R26 R(16,23) 1.4116 calculate D2E/DX2 analytically ! ! R27 R(17,20) 1.0732 calculate D2E/DX2 analytically ! ! R28 R(17,22) 1.4113 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.048 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 120.1423 calculate D2E/DX2 analytically ! ! A3 A(6,1,9) 120.89 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.0407 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 120.1484 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 120.8872 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.0023 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 120.1101 calculate D2E/DX2 analytically ! ! A9 A(2,3,16) 97.5731 calculate D2E/DX2 analytically ! ! A10 A(2,3,19) 124.0778 calculate D2E/DX2 analytically ! ! A11 A(4,3,7) 115.5016 calculate D2E/DX2 analytically ! ! A12 A(4,3,16) 95.2573 calculate D2E/DX2 analytically ! ! A13 A(4,3,19) 85.5706 calculate D2E/DX2 analytically ! ! A14 A(7,3,16) 98.1114 calculate D2E/DX2 analytically ! ! A15 A(7,3,19) 79.6382 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 112.8069 calculate D2E/DX2 analytically ! ! A17 A(3,4,10) 107.6486 calculate D2E/DX2 analytically ! ! A18 A(3,4,11) 111.0876 calculate D2E/DX2 analytically ! ! A19 A(5,4,10) 109.2148 calculate D2E/DX2 analytically ! ! A20 A(5,4,11) 110.4086 calculate D2E/DX2 analytically ! ! A21 A(10,4,11) 105.3471 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 112.8125 calculate D2E/DX2 analytically ! ! A23 A(4,5,12) 109.2089 calculate D2E/DX2 analytically ! ! A24 A(4,5,13) 110.4153 calculate D2E/DX2 analytically ! ! A25 A(6,5,12) 107.6446 calculate D2E/DX2 analytically ! ! A26 A(6,5,13) 111.0906 calculate D2E/DX2 analytically ! ! A27 A(12,5,13) 105.3402 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 120.0172 calculate D2E/DX2 analytically ! ! A29 A(1,6,14) 120.1368 calculate D2E/DX2 analytically ! ! A30 A(1,6,17) 97.4875 calculate D2E/DX2 analytically ! ! A31 A(1,6,20) 123.9692 calculate D2E/DX2 analytically ! ! A32 A(5,6,14) 115.5158 calculate D2E/DX2 analytically ! ! A33 A(5,6,17) 95.2147 calculate D2E/DX2 analytically ! ! A34 A(5,6,20) 85.5504 calculate D2E/DX2 analytically ! ! A35 A(14,6,17) 98.1055 calculate D2E/DX2 analytically ! ! A36 A(14,6,20) 79.6414 calculate D2E/DX2 analytically ! ! A37 A(4,11,19) 97.2739 calculate D2E/DX2 analytically ! ! A38 A(18,15,21) 116.3558 calculate D2E/DX2 analytically ! ! A39 A(18,15,22) 108.7072 calculate D2E/DX2 analytically ! ! A40 A(18,15,23) 108.7198 calculate D2E/DX2 analytically ! ! A41 A(21,15,22) 108.065 calculate D2E/DX2 analytically ! ! A42 A(21,15,23) 108.0657 calculate D2E/DX2 analytically ! ! A43 A(22,15,23) 106.5 calculate D2E/DX2 analytically ! ! A44 A(3,16,17) 107.8875 calculate D2E/DX2 analytically ! ! A45 A(3,16,23) 101.9327 calculate D2E/DX2 analytically ! ! A46 A(17,16,19) 131.7331 calculate D2E/DX2 analytically ! ! A47 A(17,16,23) 109.2083 calculate D2E/DX2 analytically ! ! A48 A(19,16,23) 111.5667 calculate D2E/DX2 analytically ! ! A49 A(6,17,16) 107.836 calculate D2E/DX2 analytically ! ! A50 A(6,17,22) 101.9101 calculate D2E/DX2 analytically ! ! A51 A(16,17,20) 131.7848 calculate D2E/DX2 analytically ! ! A52 A(16,17,22) 109.2278 calculate D2E/DX2 analytically ! ! A53 A(20,17,22) 111.5953 calculate D2E/DX2 analytically ! ! A54 A(3,19,11) 55.1392 calculate D2E/DX2 analytically ! ! A55 A(11,19,16) 101.9017 calculate D2E/DX2 analytically ! ! A56 A(15,22,17) 107.1311 calculate D2E/DX2 analytically ! ! A57 A(15,23,16) 107.1305 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0509 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -169.1511 calculate D2E/DX2 analytically ! ! D3 D(9,1,2,3) 169.0735 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,8) -0.0268 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -35.3856 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,14) 169.0192 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,17) 65.0892 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,20) 70.9467 calculate D2E/DX2 analytically ! ! D9 D(9,1,6,5) 155.575 calculate D2E/DX2 analytically ! ! D10 D(9,1,6,14) -0.0201 calculate D2E/DX2 analytically ! ! D11 D(9,1,6,17) -103.9501 calculate D2E/DX2 analytically ! ! D12 D(9,1,6,20) -98.0926 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,4) 35.4546 calculate D2E/DX2 analytically ! ! D14 D(1,2,3,7) -169.1028 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,16) -65.1193 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,19) -70.9809 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) -155.5294 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,7) -0.0868 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,16) 103.8968 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,19) 98.0351 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,5) -33.7075 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,10) 86.8526 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,11) -158.2902 calculate D2E/DX2 analytically ! ! D24 D(7,3,4,5) 169.7664 calculate D2E/DX2 analytically ! ! D25 D(7,3,4,10) -69.6735 calculate D2E/DX2 analytically ! ! D26 D(7,3,4,11) 45.1838 calculate D2E/DX2 analytically ! ! D27 D(16,3,4,5) 68.178 calculate D2E/DX2 analytically ! ! D28 D(16,3,4,10) -171.262 calculate D2E/DX2 analytically ! ! D29 D(16,3,4,11) -56.4047 calculate D2E/DX2 analytically ! ! D30 D(19,3,4,5) 93.4657 calculate D2E/DX2 analytically ! ! D31 D(19,3,4,10) -145.9742 calculate D2E/DX2 analytically ! ! D32 D(19,3,4,11) -31.117 calculate D2E/DX2 analytically ! ! D33 D(2,3,16,17) 57.2512 calculate D2E/DX2 analytically ! ! D34 D(2,3,16,23) -57.6817 calculate D2E/DX2 analytically ! ! D35 D(4,3,16,17) -64.0005 calculate D2E/DX2 analytically ! ! D36 D(4,3,16,23) -178.9334 calculate D2E/DX2 analytically ! ! D37 D(7,3,16,17) 179.2662 calculate D2E/DX2 analytically ! ! D38 D(7,3,16,23) 64.3332 calculate D2E/DX2 analytically ! ! D39 D(2,3,19,11) 139.7892 calculate D2E/DX2 analytically ! ! D40 D(4,3,19,11) 16.2085 calculate D2E/DX2 analytically ! ! D41 D(7,3,19,11) -100.7373 calculate D2E/DX2 analytically ! ! D42 D(3,4,5,6) -0.0086 calculate D2E/DX2 analytically ! ! D43 D(3,4,5,12) 119.6459 calculate D2E/DX2 analytically ! ! D44 D(3,4,5,13) -124.9752 calculate D2E/DX2 analytically ! ! D45 D(10,4,5,6) -119.6686 calculate D2E/DX2 analytically ! ! D46 D(10,4,5,12) -0.014 calculate D2E/DX2 analytically ! ! D47 D(10,4,5,13) 115.3649 calculate D2E/DX2 analytically ! ! D48 D(11,4,5,6) 124.9446 calculate D2E/DX2 analytically ! ! D49 D(11,4,5,12) -115.4009 calculate D2E/DX2 analytically ! ! D50 D(11,4,5,13) -0.022 calculate D2E/DX2 analytically ! ! D51 D(3,4,11,19) 31.7541 calculate D2E/DX2 analytically ! ! D52 D(5,4,11,19) -94.1726 calculate D2E/DX2 analytically ! ! D53 D(10,4,11,19) 148.036 calculate D2E/DX2 analytically ! ! D54 D(4,5,6,1) 33.7018 calculate D2E/DX2 analytically ! ! D55 D(4,5,6,14) -169.6234 calculate D2E/DX2 analytically ! ! D56 D(4,5,6,17) -68.0604 calculate D2E/DX2 analytically ! ! D57 D(4,5,6,20) -93.3322 calculate D2E/DX2 analytically ! ! D58 D(12,5,6,1) -86.8517 calculate D2E/DX2 analytically ! ! D59 D(12,5,6,14) 69.8231 calculate D2E/DX2 analytically ! ! D60 D(12,5,6,17) 171.3861 calculate D2E/DX2 analytically ! ! D61 D(12,5,6,20) 146.1143 calculate D2E/DX2 analytically ! ! D62 D(13,5,6,1) 158.2999 calculate D2E/DX2 analytically ! ! D63 D(13,5,6,14) -45.0253 calculate D2E/DX2 analytically ! ! D64 D(13,5,6,17) 56.5377 calculate D2E/DX2 analytically ! ! D65 D(13,5,6,20) 31.2659 calculate D2E/DX2 analytically ! ! D66 D(1,6,17,16) -57.2643 calculate D2E/DX2 analytically ! ! D67 D(1,6,17,22) 57.6605 calculate D2E/DX2 analytically ! ! D68 D(5,6,17,16) 63.9777 calculate D2E/DX2 analytically ! ! D69 D(5,6,17,22) 178.9025 calculate D2E/DX2 analytically ! ! D70 D(14,6,17,16) -179.2841 calculate D2E/DX2 analytically ! ! D71 D(14,6,17,22) -64.3593 calculate D2E/DX2 analytically ! ! D72 D(4,11,19,3) -22.5312 calculate D2E/DX2 analytically ! ! D73 D(4,11,19,16) 25.2767 calculate D2E/DX2 analytically ! ! D74 D(18,15,22,17) 108.2807 calculate D2E/DX2 analytically ! ! D75 D(21,15,22,17) -124.6013 calculate D2E/DX2 analytically ! ! D76 D(23,15,22,17) -8.7005 calculate D2E/DX2 analytically ! ! D77 D(18,15,23,16) -108.2429 calculate D2E/DX2 analytically ! ! D78 D(21,15,23,16) 124.6302 calculate D2E/DX2 analytically ! ! D79 D(22,15,23,16) 8.7299 calculate D2E/DX2 analytically ! ! D80 D(3,16,17,6) 0.0075 calculate D2E/DX2 analytically ! ! D81 D(3,16,17,20) 103.4623 calculate D2E/DX2 analytically ! ! D82 D(3,16,17,22) -109.9807 calculate D2E/DX2 analytically ! ! D83 D(19,16,17,6) -103.6175 calculate D2E/DX2 analytically ! ! D84 D(19,16,17,20) -0.1627 calculate D2E/DX2 analytically ! ! D85 D(19,16,17,22) 146.3942 calculate D2E/DX2 analytically ! ! D86 D(23,16,17,6) 110.038 calculate D2E/DX2 analytically ! ! D87 D(23,16,17,20) -146.5073 calculate D2E/DX2 analytically ! ! D88 D(23,16,17,22) 0.0497 calculate D2E/DX2 analytically ! ! D89 D(17,16,19,11) 70.1589 calculate D2E/DX2 analytically ! ! D90 D(23,16,19,11) -144.0868 calculate D2E/DX2 analytically ! ! D91 D(3,16,23,15) 108.4089 calculate D2E/DX2 analytically ! ! D92 D(17,16,23,15) -5.5491 calculate D2E/DX2 analytically ! ! D93 D(19,16,23,15) -159.1446 calculate D2E/DX2 analytically ! ! D94 D(6,17,22,15) -108.4269 calculate D2E/DX2 analytically ! ! D95 D(16,17,22,15) 5.4699 calculate D2E/DX2 analytically ! ! D96 D(20,17,22,15) 159.241 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 0.587236 0.679310 1.468095 2 6 0 0.601441 -0.728241 1.438436 3 6 0 1.002030 -1.352345 0.264645 4 6 0 2.089721 -0.738051 -0.583998 5 6 0 2.074693 0.804081 -0.551015 6 6 0 0.975606 1.360323 0.322388 7 1 0 0.859407 -2.425013 0.139933 8 1 0 0.142319 -1.295406 2.242756 9 1 0 0.116687 1.202631 2.295249 10 1 0 3.065471 -1.102653 -0.196851 11 1 0 2.034128 -1.101975 -1.626620 12 1 0 3.043286 1.170632 -0.147968 13 1 0 2.011987 1.211214 -1.577114 14 1 0 0.810353 2.433885 0.241890 15 6 0 -2.405987 -0.033112 0.317229 16 6 0 -0.612051 -0.687105 -0.973572 17 6 0 -0.627375 0.711875 -0.944938 18 1 0 -2.244183 -0.053856 1.402895 19 1 0 -0.274799 -1.382825 -1.718032 20 1 0 -0.304012 1.445307 -1.658529 21 1 0 -3.450098 -0.037114 -0.019780 22 8 0 -1.761171 1.149677 -0.227570 23 8 0 -1.736647 -1.178245 -0.275970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407935 0.000000 3 C 2.397491 1.388438 0.000000 4 C 2.911607 2.511038 1.510173 0.000000 5 C 2.510957 2.911426 2.542849 1.542558 0.000000 6 C 1.388256 2.397428 2.713411 2.542825 1.510044 7 H 3.387464 2.152136 1.089271 2.209884 3.518719 8 H 2.167384 1.086002 2.157607 3.477579 3.993379 9 H 1.086032 2.167345 3.381580 3.993641 3.477622 10 H 3.476937 2.980905 2.129111 1.111264 2.177776 11 H 3.852757 3.403944 2.169054 1.105709 2.188978 12 H 2.980812 3.476349 3.271450 2.177723 1.111296 13 H 3.403841 3.852878 3.314200 2.189053 1.105698 14 H 2.152184 3.387390 3.791147 3.518530 2.209868 15 C 3.285030 3.284042 3.654822 4.639024 4.640177 16 C 3.044194 2.700377 2.140323 2.730190 3.101740 17 C 2.701679 3.043746 2.894659 3.100833 2.732188 18 H 2.925528 2.924659 3.676898 4.816491 4.817314 19 H 3.891903 3.340593 2.358438 2.700503 3.415348 20 H 3.340188 3.890417 3.637472 3.413448 2.701111 21 H 4.362007 4.361080 4.651040 5.612419 5.613657 22 O 2.934542 3.447330 3.760008 4.303477 3.864959 23 O 3.448580 2.933998 2.796950 3.863902 4.304833 6 7 8 9 10 6 C 0.000000 7 H 3.791511 0.000000 8 H 3.381578 2.492406 0.000000 9 H 2.157495 4.284486 2.498720 0.000000 10 H 3.271605 2.593989 3.812303 4.496691 0.000000 11 H 3.313912 2.500221 4.311429 4.936481 1.762926 12 H 2.128971 4.216738 4.495833 3.812521 2.273919 13 H 2.168970 4.183161 4.936619 4.311314 2.892911 14 H 1.089185 4.860215 4.284547 2.492678 4.217245 15 C 3.657439 4.051595 3.434371 3.435623 5.598666 16 C 2.896917 2.534838 3.359147 3.845433 3.781554 17 C 2.143863 3.636967 3.844866 3.360548 4.182016 18 H 3.678917 4.104842 2.818191 2.819354 5.643721 19 H 3.640287 2.413423 3.983650 4.790017 3.681018 20 H 2.359805 4.423504 4.788606 3.983496 4.470126 21 H 4.653683 4.929442 4.428073 4.429253 6.604496 22 O 2.799423 4.447571 3.962854 3.145436 5.326388 23 O 3.762801 2.909794 3.144554 3.964163 4.803365 11 12 13 14 15 11 H 0.000000 12 H 2.893018 0.000000 13 H 2.313825 1.762862 0.000000 14 H 4.182256 2.594954 2.499525 0.000000 15 C 4.963430 5.599999 4.965419 4.054207 0.000000 16 C 2.756964 4.182619 3.294459 3.638841 2.304796 17 C 3.292163 3.784094 2.759568 2.537901 2.304677 18 H 5.346069 5.644632 5.347508 4.106942 1.097853 19 H 2.327740 4.471569 3.460966 4.425621 3.241293 20 H 3.457826 3.682614 2.329224 2.414682 3.241550 21 H 5.813140 6.605991 5.815324 4.932114 1.097159 22 O 4.629424 4.805162 4.007714 2.912442 1.453129 23 O 4.006097 5.327417 4.631927 4.450042 1.453008 16 17 18 19 20 16 C 0.000000 17 C 1.399357 0.000000 18 H 2.951687 2.951734 0.000000 19 H 1.073306 2.260476 3.922349 0.000000 20 H 2.260805 1.073172 3.922253 2.828909 0.000000 21 H 3.063775 3.063441 1.865079 3.844155 3.844597 22 O 2.291454 1.411304 2.083317 3.293075 2.063577 23 O 1.411588 2.291409 2.083371 2.063588 3.293469 21 22 23 21 H 0.000000 22 O 2.074639 0.000000 23 O 2.074543 2.328554 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 0.601057 0.706038 1.451755 2 6 0 0.599698 -0.701896 1.453402 3 6 0 0.988886 -1.356332 0.292365 4 6 0 2.079974 -0.773123 -0.573670 5 6 0 2.082001 0.769433 -0.574989 6 6 0 0.992459 1.357075 0.289770 7 1 0 0.834019 -2.429865 0.192091 8 1 0 0.137483 -1.245927 2.271807 9 1 0 0.139472 1.252790 2.268740 10 1 0 3.053150 -1.139796 -0.182022 11 1 0 2.016373 -1.159500 -1.607720 12 1 0 3.056104 1.134120 -0.183705 13 1 0 2.019812 1.154322 -1.609668 14 1 0 0.838690 2.430344 0.185977 15 6 0 -2.404219 0.001350 0.327853 16 6 0 -0.622557 -0.700977 -0.954528 17 6 0 -0.622415 0.698378 -0.957006 18 1 0 -2.238468 0.002960 1.413121 19 1 0 -0.295832 -1.416762 -1.684520 20 1 0 -0.293775 1.412144 -1.687918 21 1 0 -3.449602 0.001403 -0.005213 22 8 0 -1.748564 1.164531 -0.245480 23 8 0 -1.749778 -1.164020 -0.242106 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533331 1.0814120 0.9942633 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.135833307524 1.334218132688 2.743418811642 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 1.133265651544 -1.326390438528 2.746531539636 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 1.868724365090 -2.563096228070 0.552490220417 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 3.930582076495 -1.460990564386 -1.084078453644 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 3.934411427295 1.454018283000 -1.086572174251 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 1.875475449444 2.564499720507 0.547585575919 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 1.576068194616 -4.591779497215 0.362999657736 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 0.259805392611 -2.354460791273 4.293092729525 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 0.263562956194 2.367430773371 4.287297735211 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 5.769616948898 -2.153902154877 -0.343971991625 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 3.810392012937 -2.191136959490 -3.038150361273 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 5.775200205721 2.143176937097 -0.347151212126 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 H13 Shell 13 S 6 bf 31 - 31 3.816892343034 2.181351670413 -3.041832219114 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 H14 Shell 14 S 6 bf 32 - 32 1.584893631588 4.592684464677 0.351445047639 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 C15 Shell 15 SP 6 bf 33 - 36 -4.543314901674 0.002550528995 0.619552736990 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 C16 Shell 16 SP 6 bf 37 - 40 -1.176462469962 -1.324654497020 -1.803796594984 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 C17 Shell 17 SP 6 bf 41 - 44 -1.176193425210 1.319742821903 -1.808478585423 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 H18 Shell 18 S 6 bf 45 - 45 -4.230091092344 0.005592681095 2.670410995131 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 H19 Shell 19 S 6 bf 46 - 46 -0.559042257126 -2.677292632066 -3.183281298494 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 H20 Shell 20 S 6 bf 47 - 47 -0.555154471866 2.668564807009 -3.189702545712 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 -6.518802492232 0.002650534735 -0.009851003814 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 -3.304306875455 2.200645276608 -0.463889091167 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 -3.306601906459 -2.199678575109 -0.457513907696 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 382.1403753423 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - exo\TS_berny_endo_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) = -0.615365480212E-02 A.U. after 2 cycles NFock= 1 Conv=0.38D-09 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.48D-01 Max=4.07D+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=5.50D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=8.37D-04 Max=9.81D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=1.76D-04 Max=2.96D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=3.15D-05 Max=4.66D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=6.34D-06 Max=5.88D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 71 RMS=9.13D-07 Max=1.21D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 48 RMS=1.97D-07 Max=2.27D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 11 RMS=4.14D-08 Max=8.14D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 1 RMS=1.27D-08 Max=2.22D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=2.72D-09 Max=2.27D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 82.25 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 -- -0.94492 -0.86781 -0.80107 -0.78772 -0.76550 Alpha occ. eigenvalues -- -0.65827 -0.63422 -0.62157 -0.60247 -0.58367 Alpha occ. eigenvalues -- -0.56782 -0.55266 -0.52881 -0.50293 -0.49928 Alpha occ. eigenvalues -- -0.49384 -0.48620 -0.46381 -0.46172 -0.44395 Alpha occ. eigenvalues -- -0.42938 -0.42392 -0.38879 -0.30844 -0.29895 Alpha virt. eigenvalues -- 0.01630 0.01792 0.06114 0.08346 0.08935 Alpha virt. eigenvalues -- 0.11346 0.14396 0.14881 0.16242 0.16811 Alpha virt. eigenvalues -- 0.17374 0.18488 0.18559 0.18863 0.19229 Alpha virt. eigenvalues -- 0.19976 0.20750 0.20836 0.21216 0.21798 Alpha virt. eigenvalues -- 0.21914 0.22708 0.23003 0.23603 0.23954 Alpha virt. eigenvalues -- 0.24108 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 0.07827 0.31886 -0.02280 0.34832 -0.25989 2 1PX -0.00692 0.04178 0.00269 -0.00622 0.03288 3 1PY -0.01524 -0.05645 -0.01629 -0.08195 0.06081 4 1PZ -0.03264 -0.10640 0.01286 0.00601 -0.00156 5 2 C 1S 0.07834 0.31889 0.02230 0.34678 -0.26153 6 1PX -0.00692 0.04184 -0.00284 -0.00628 0.03254 7 1PY 0.01512 0.05609 -0.01644 0.08306 -0.05970 8 1PZ -0.03273 -0.10660 -0.01268 0.00648 -0.00066 9 3 C 1S 0.07856 0.34288 0.04716 0.07043 -0.02478 10 1PX -0.01944 0.03434 -0.01578 -0.03920 0.12751 11 1PY 0.02808 0.10650 -0.00229 0.03808 -0.01334 12 1PZ -0.00063 0.01477 -0.00399 0.14895 -0.11326 13 4 C 1S 0.05199 0.35860 0.01602 -0.16335 0.36024 14 1PX -0.01964 -0.06172 -0.00805 -0.01069 0.05299 15 1PY 0.00820 0.05611 -0.01031 -0.02694 0.06934 16 1PZ 0.00952 0.05329 0.00308 0.05518 -0.03101 17 5 C 1S 0.05194 0.35848 -0.01671 -0.16167 0.36224 18 1PX -0.01962 -0.06181 0.00809 -0.01113 0.05227 19 1PY -0.00817 -0.05592 -0.01020 0.02806 -0.06835 20 1PZ 0.00953 0.05338 -0.00315 0.05546 -0.03050 21 6 C 1S 0.07835 0.34264 -0.04761 0.07360 -0.02116 22 1PX -0.01939 0.03408 0.01558 -0.03936 0.12768 23 1PY -0.02803 -0.10659 -0.00209 -0.03759 0.01294 24 1PZ -0.00053 0.01506 0.00395 0.14902 -0.11332 25 7 H 1S 0.02767 0.11000 0.02644 0.00829 -0.01016 26 8 H 1S 0.02535 0.09111 0.01093 0.14454 -0.11138 27 9 H 1S 0.02532 0.09110 -0.01105 0.14521 -0.11067 28 10 H 1S 0.01688 0.13861 0.00614 -0.06412 0.16883 29 11 H 1S 0.02108 0.13607 0.00904 -0.10037 0.16201 30 12 H 1S 0.01687 0.13858 -0.00642 -0.06336 0.16975 31 13 H 1S 0.02105 0.13599 -0.00930 -0.09954 0.16299 32 14 H 1S 0.02758 0.10986 -0.02653 0.00976 -0.00843 33 15 C 1S 0.32743 -0.12257 0.00041 0.32555 0.30527 34 1PX 0.15191 -0.02443 -0.00002 -0.02600 -0.03263 35 1PY -0.00018 -0.00011 -0.24857 -0.00012 -0.00024 36 1PZ -0.11804 0.03796 0.00027 0.03216 0.00056 37 16 C 1S 0.29766 0.08261 0.15951 -0.34017 -0.26093 38 1PX -0.13700 0.09791 -0.12191 -0.00300 0.00085 39 1PY 0.07197 0.01722 -0.11242 -0.07140 -0.05823 40 1PZ 0.09553 -0.00349 0.07652 0.05896 0.00789 41 17 C 1S 0.29778 0.08207 -0.15940 -0.33964 -0.26032 42 1PX -0.13717 0.09800 0.12165 -0.00272 0.00117 43 1PY -0.07150 -0.01763 -0.11292 0.07197 0.05869 44 1PZ 0.09594 -0.00366 -0.07625 0.05862 0.00773 45 18 H 1S 0.10654 -0.03312 0.00014 0.16301 0.12556 46 19 H 1S 0.07465 0.05577 0.06659 -0.15781 -0.09828 47 20 H 1S 0.07464 0.05557 -0.06661 -0.15727 -0.09773 48 21 H 1S 0.09842 -0.04774 0.00015 0.15038 0.14923 49 22 O 1S 0.47007 -0.14705 -0.62320 0.04705 0.07214 50 1PX 0.06614 0.03273 -0.06256 -0.16003 -0.15761 51 1PY -0.21033 0.05239 0.08789 -0.04622 -0.05113 52 1PZ -0.02394 -0.00933 0.02665 0.13799 0.10548 53 23 O 1S 0.46955 -0.14603 0.62365 0.04752 0.07285 54 1PX 0.06628 0.03287 0.06253 -0.16030 -0.15797 55 1PY 0.21012 -0.05232 0.08812 0.04692 0.05178 56 1PZ -0.02442 -0.00927 -0.02671 0.13796 0.10547 6 7 8 9 10 O O O O O Eigenvalues -- -0.94492 -0.86781 -0.80107 -0.78772 -0.76550 1 1 C 1S -0.22643 -0.03993 -0.13026 0.27370 -0.19911 2 1PX -0.03174 -0.01980 -0.01681 -0.02354 0.07325 3 1PY -0.16111 0.00357 -0.08869 0.18268 0.22192 4 1PZ 0.09506 -0.00564 0.01073 -0.01490 -0.21629 5 2 C 1S 0.22646 -0.04039 0.13108 -0.27350 -0.19906 6 1PX 0.03147 -0.01987 0.01647 0.02390 0.07280 7 1PY -0.16137 -0.00321 -0.08791 0.18285 -0.22258 8 1PZ -0.09463 -0.00552 -0.00991 0.01474 -0.21576 9 3 C 1S 0.45048 -0.01761 0.08618 -0.05602 0.36700 10 1PX 0.02377 -0.03114 0.02994 0.18347 -0.01672 11 1PY -0.01794 0.00431 0.00724 -0.00374 -0.13522 12 1PZ 0.01947 -0.02984 0.10423 -0.23216 -0.02698 13 4 C 1S 0.25011 -0.05818 0.01009 0.35346 -0.14455 14 1PX -0.06399 -0.03206 0.00645 0.02899 -0.16674 15 1PY -0.14688 -0.00943 -0.00608 -0.19061 -0.15092 16 1PZ 0.05266 -0.01776 0.03323 -0.03588 0.11430 17 5 C 1S -0.24867 -0.05797 -0.00949 -0.35320 -0.14487 18 1PX 0.06393 -0.03203 -0.00591 -0.02930 -0.16646 19 1PY -0.14741 0.00962 -0.00677 -0.19067 0.15139 20 1PZ -0.05227 -0.01766 -0.03347 0.03603 0.11391 21 6 C 1S -0.45027 -0.01704 -0.08754 0.05555 0.36689 22 1PX -0.02308 -0.03105 -0.02956 -0.18352 -0.01684 23 1PY -0.01793 -0.00417 0.00638 -0.00298 0.13521 24 1PZ -0.01936 -0.02953 -0.10392 0.23222 -0.02745 25 7 H 1S 0.21566 -0.00764 0.02262 -0.02667 0.25163 26 8 H 1S 0.10205 -0.01405 0.07729 -0.17622 -0.13883 27 9 H 1S -0.10200 -0.01381 -0.07683 0.17636 -0.13888 28 10 H 1S 0.11764 -0.04297 0.01548 0.19991 -0.09825 29 11 H 1S 0.11819 -0.01049 -0.01813 0.21524 -0.09221 30 12 H 1S -0.11686 -0.04283 -0.01510 -0.19974 -0.09850 31 13 H 1S -0.11770 -0.01047 0.01837 -0.21508 -0.09231 32 14 H 1S -0.21563 -0.00729 -0.02362 0.02635 0.25168 33 15 C 1S 0.00253 0.44576 0.00012 -0.00002 0.03931 34 1PX -0.00026 -0.09707 -0.00020 -0.00008 -0.02293 35 1PY 0.06683 0.00034 -0.28195 -0.06837 -0.00059 36 1PZ 0.00013 0.08239 0.00043 0.00001 0.01778 37 16 C 1S 0.08120 0.24796 -0.34452 -0.06187 -0.04273 38 1PX 0.05097 0.12914 0.02477 0.01356 0.06137 39 1PY -0.06003 0.21343 0.23479 0.04151 -0.08034 40 1PZ 0.00369 -0.09997 0.04199 -0.01768 0.03686 41 17 C 1S -0.08533 0.24793 0.34491 0.06179 -0.04153 42 1PX -0.05055 0.12908 -0.02450 -0.01349 0.06103 43 1PY -0.05908 -0.21386 0.23440 0.04168 0.08126 44 1PZ -0.00294 -0.09924 -0.04277 0.01727 0.03633 45 18 H 1S 0.00121 0.23520 0.00006 -0.00007 0.01926 46 19 H 1S 0.07402 0.10070 -0.25982 -0.02608 0.01356 47 20 H 1S -0.07578 0.10068 0.25995 0.02622 0.01458 48 21 H 1S 0.00122 0.23732 0.00008 0.00003 0.02862 49 22 O 1S 0.09247 -0.36987 -0.11817 -0.03468 0.03673 50 1PX -0.05496 -0.09869 0.30261 0.08132 -0.01370 51 1PY -0.02229 -0.16906 0.06385 0.01488 0.03710 52 1PZ 0.02495 0.08023 -0.23247 -0.04238 0.03612 53 23 O 1S -0.09210 -0.37020 0.11766 0.03495 0.03705 54 1PX 0.05250 -0.09847 -0.30252 -0.08151 -0.01503 55 1PY -0.02165 0.16930 0.06499 0.01499 -0.03669 56 1PZ -0.02287 0.07959 0.23210 0.04222 0.03734 11 12 13 14 15 O O O O O Eigenvalues -- -0.65827 -0.63422 -0.62157 -0.60247 -0.58367 1 1 C 1S -0.05638 -0.00338 -0.03783 0.21854 -0.01542 2 1PX 0.08942 -0.15534 0.01913 -0.04422 0.08020 3 1PY -0.03134 0.11721 -0.17271 0.12313 0.05473 4 1PZ -0.16892 0.13699 -0.17072 0.14086 -0.04046 5 2 C 1S -0.05638 -0.00363 -0.03851 -0.21856 -0.01555 6 1PX 0.08944 -0.15553 0.01945 0.04446 0.08005 7 1PY 0.03079 -0.11641 0.17268 0.12243 -0.05495 8 1PZ -0.16905 0.13717 -0.17147 -0.14084 -0.04022 9 3 C 1S 0.01962 0.00392 -0.05502 0.21923 -0.01734 10 1PX 0.04748 -0.08984 -0.03967 -0.04699 0.05520 11 1PY 0.14478 -0.18790 0.24639 -0.16972 0.00406 12 1PZ 0.05175 -0.04175 -0.07167 -0.13931 0.12703 13 4 C 1S 0.00611 0.01753 -0.00548 -0.17286 0.00374 14 1PX -0.00553 0.06951 -0.17224 -0.17779 0.25779 15 1PY 0.06733 -0.07325 0.13873 0.06669 0.01823 16 1PZ 0.14643 -0.15177 -0.00259 0.06967 0.26305 17 5 C 1S 0.00576 0.01750 -0.00499 0.17286 0.00358 18 1PX -0.00585 0.06969 -0.17206 0.17884 0.25728 19 1PY -0.06722 0.07280 -0.13808 0.06637 -0.01860 20 1PZ 0.14656 -0.15196 -0.00235 -0.06918 0.26302 21 6 C 1S 0.01971 0.00391 -0.05560 -0.21921 -0.01722 22 1PX 0.04704 -0.08936 -0.03975 0.04688 0.05503 23 1PY -0.14454 0.18811 -0.24685 -0.16915 -0.00448 24 1PZ 0.05206 -0.04208 -0.07052 0.14003 0.12697 25 7 H 1S -0.09551 0.13318 -0.17522 0.23893 -0.02329 26 8 H 1S -0.14206 0.14854 -0.16124 -0.23317 -0.03042 27 9 H 1S -0.14205 0.14879 -0.16061 0.23339 -0.03044 28 10 H 1S 0.01675 0.03095 -0.13506 -0.18328 0.21560 29 11 H 1S -0.11121 0.11448 -0.02563 -0.13303 -0.18414 30 12 H 1S 0.01651 0.03089 -0.13446 0.18397 0.21525 31 13 H 1S -0.11138 0.11454 -0.02543 0.13272 -0.18408 32 14 H 1S -0.09533 0.13329 -0.17572 -0.23885 -0.02374 33 15 C 1S -0.09628 0.00944 0.03675 0.00008 0.12414 34 1PX 0.26673 0.28870 0.05816 -0.00038 -0.19113 35 1PY -0.00022 0.00021 0.00043 -0.16709 0.00128 36 1PZ -0.09168 0.34020 0.35263 -0.00018 0.27758 37 16 C 1S -0.06103 -0.01203 0.03064 0.04217 0.04300 38 1PX -0.09790 0.01038 0.16214 0.12380 -0.17934 39 1PY 0.25602 -0.00554 -0.10645 -0.03106 -0.14711 40 1PZ 0.21733 0.18949 0.04931 -0.05821 0.02831 41 17 C 1S -0.06104 -0.01201 0.03046 -0.04224 0.04370 42 1PX -0.09811 0.01030 0.16224 -0.12420 -0.17817 43 1PY -0.25531 0.00617 0.10657 -0.03062 0.14767 44 1PZ 0.21808 0.18940 0.04885 0.05874 0.02714 45 18 H 1S -0.09478 0.25501 0.25122 -0.00029 0.23584 46 19 H 1S -0.25944 -0.07180 0.07359 0.09668 0.02632 47 20 H 1S -0.25943 -0.07163 0.07380 -0.09706 0.02732 48 21 H 1S -0.19920 -0.24052 -0.08257 0.00032 0.13926 49 22 O 1S -0.14885 -0.06992 0.10825 0.02463 -0.07318 50 1PX 0.08762 0.24893 0.10149 0.14164 0.24177 51 1PY -0.26463 -0.04480 0.20152 0.03998 0.08533 52 1PZ 0.05566 0.19892 0.18905 -0.12656 -0.14483 53 23 O 1S -0.14880 -0.06996 0.10819 -0.02516 -0.07278 54 1PX 0.08787 0.24872 0.10122 -0.14153 0.24303 55 1PY 0.26459 0.04519 -0.20088 0.04100 -0.08656 56 1PZ 0.05482 0.19910 0.18960 0.12578 -0.14533 16 17 18 19 20 O O O O O Eigenvalues -- -0.56782 -0.55266 -0.52881 -0.50293 -0.49928 1 1 C 1S 0.09964 -0.00568 0.00204 -0.02682 0.04400 2 1PX -0.06437 0.04436 -0.01757 -0.14713 0.11238 3 1PY 0.05549 0.05088 0.29045 0.02293 -0.18268 4 1PZ 0.09876 0.07259 -0.24711 0.25215 -0.18175 5 2 C 1S -0.09967 -0.00531 0.00224 0.02613 0.04450 6 1PX 0.06427 0.04395 -0.01831 0.14470 0.11536 7 1PY 0.05441 -0.05102 -0.29106 0.02077 0.18240 8 1PZ -0.09885 0.07324 -0.24648 -0.24947 -0.18673 9 3 C 1S 0.12104 -0.01436 -0.01832 0.07825 -0.01412 10 1PX 0.05730 0.08511 -0.27308 0.11158 -0.04502 11 1PY -0.06490 -0.03488 0.03187 0.41152 -0.01173 12 1PZ 0.00132 0.04446 0.29783 0.09713 0.10433 13 4 C 1S -0.03418 -0.01710 -0.01052 0.03529 -0.05827 14 1PX -0.03117 0.17946 0.21829 -0.07811 0.14316 15 1PY 0.00638 -0.04698 0.24507 0.01497 -0.19119 16 1PZ 0.10697 0.24132 -0.20773 0.22496 -0.14553 17 5 C 1S 0.03416 -0.01706 -0.01053 -0.03454 -0.05886 18 1PX 0.03143 0.17962 0.21786 0.07683 0.14485 19 1PY 0.00598 0.04695 -0.24594 0.01289 0.19079 20 1PZ -0.10728 0.24177 -0.20723 -0.22192 -0.15020 21 6 C 1S -0.12098 -0.01389 -0.01827 -0.07804 -0.01551 22 1PX -0.05758 0.08541 -0.27315 -0.11004 -0.04721 23 1PY -0.06442 0.03477 -0.03003 0.41161 0.01933 24 1PZ -0.00075 0.04461 0.29787 -0.10063 0.10234 25 7 H 1S 0.09722 0.00473 -0.02673 -0.28387 0.00312 26 8 H 1S -0.14100 0.04183 -0.02441 -0.17927 -0.18664 27 9 H 1S 0.14131 0.04116 -0.02456 0.18172 -0.18340 28 10 H 1S -0.01168 0.17564 0.02262 0.02196 0.07055 29 11 H 1S -0.09828 -0.15915 0.06641 -0.13938 0.12535 30 12 H 1S 0.01172 0.17585 0.02275 -0.02200 0.06991 31 13 H 1S 0.09843 -0.15951 0.06636 0.13712 0.12812 32 14 H 1S -0.09692 0.00480 -0.02628 0.28412 0.00815 33 15 C 1S -0.00038 -0.09144 -0.02493 -0.00057 0.05310 34 1PX 0.00103 0.28138 -0.06753 -0.00355 0.29734 35 1PY 0.32437 -0.00071 -0.00046 -0.07704 -0.00115 36 1PZ -0.00114 0.06257 -0.04607 0.00089 -0.05243 37 16 C 1S -0.18083 0.06174 0.02415 0.06309 -0.04833 38 1PX -0.19415 0.18888 0.07560 0.00175 -0.04478 39 1PY 0.11236 0.14447 0.07088 -0.01075 -0.28160 40 1PZ 0.22465 -0.20874 0.01144 -0.01202 -0.16262 41 17 C 1S 0.18094 0.06118 0.02365 -0.06188 -0.04959 42 1PX 0.19577 0.18835 0.07531 -0.00075 -0.04441 43 1PY 0.11059 -0.14558 -0.07108 -0.01707 0.28085 44 1PZ -0.22572 -0.20729 0.01181 0.01566 -0.16322 45 18 H 1S -0.00057 0.02229 -0.05660 -0.00007 0.01615 46 19 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0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.870747 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.867925 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.786542 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.993779 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.993984 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.873663 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.825349 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.825277 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.871918 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.425689 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.426034 Mulliken charges: 1 1 C -0.174130 2 C -0.174773 3 C -0.096354 4 C -0.264632 5 C -0.264470 6 C -0.097021 7 H 0.132038 8 H 0.143334 9 H 0.143290 10 H 0.142179 11 H 0.129262 12 H 0.142182 13 H 0.129253 14 H 0.132075 15 C 0.213458 16 C 0.006221 17 C 0.006016 18 H 0.126337 19 H 0.174651 20 H 0.174723 21 H 0.128082 22 O -0.425689 23 O -0.426034 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.030839 2 C -0.031439 3 C 0.035684 4 C 0.006809 5 C 0.006965 6 C 0.035054 15 C 0.467877 16 C 0.180872 17 C 0.180739 22 O -0.425689 23 O -0.426034 APT charges: 1 1 C -0.219726 2 C -0.221401 3 C -0.033327 4 C -0.275303 5 C -0.275286 6 C -0.034255 7 H 0.124118 8 H 0.156584 9 H 0.156419 10 H 0.137792 11 H 0.120235 12 H 0.137816 13 H 0.120290 14 H 0.123892 15 C 0.387600 16 C 0.146631 17 C 0.148386 18 H 0.060247 19 H 0.160207 20 H 0.159771 21 H 0.104208 22 O -0.592792 23 O -0.592049 Sum of APT charges = 0.00006 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.063307 2 C -0.064817 3 C 0.090791 4 C -0.017276 5 C -0.017180 6 C 0.089637 15 C 0.552054 16 C 0.306838 17 C 0.308156 22 O -0.592792 23 O -0.592049 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1524 Y= -0.0011 Z= -0.8213 Tot= 1.4151 N-N= 3.821403753423D+02 E-N=-6.880733609867D+02 KE=-3.752887477459D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.165558 -1.023671 2 O -1.086770 -1.118411 3 O -1.057422 -0.868343 4 O -0.964273 -0.969665 5 O -0.953676 -0.967426 6 O -0.944924 -0.984034 7 O -0.867814 -0.803188 8 O -0.801067 -0.736022 9 O -0.787718 -0.817634 10 O -0.765501 -0.794921 11 O -0.658271 -0.633346 12 O -0.634219 -0.606744 13 O -0.621568 -0.602795 14 O -0.602473 -0.640926 15 O -0.583667 -0.555537 16 O -0.567822 -0.543515 17 O -0.552656 -0.507380 18 O -0.528806 -0.499500 19 O -0.502927 -0.527561 20 O -0.499276 -0.494003 21 O -0.493843 -0.487777 22 O -0.486196 -0.342720 23 O -0.463812 -0.415804 24 O -0.461725 -0.470794 25 O -0.443945 -0.403988 26 O -0.429382 -0.448096 27 O -0.423917 -0.445407 28 O -0.388791 -0.382056 29 O -0.308445 -0.370839 30 O -0.298951 -0.302334 31 V 0.016304 -0.300255 32 V 0.017916 -0.285336 33 V 0.061136 -0.190750 34 V 0.083462 -0.151133 35 V 0.089346 -0.257392 36 V 0.113455 -0.133732 37 V 0.143961 -0.214550 38 V 0.148813 -0.227473 39 V 0.162422 -0.159978 40 V 0.168107 -0.154000 41 V 0.173743 -0.219010 42 V 0.184882 -0.270742 43 V 0.185589 -0.196647 44 V 0.188630 -0.267258 45 V 0.192288 -0.245688 46 V 0.199762 -0.225993 47 V 0.207496 -0.259811 48 V 0.208357 -0.240237 49 V 0.212164 -0.257045 50 V 0.217983 -0.270280 51 V 0.219141 -0.261659 52 V 0.227080 -0.263241 53 V 0.230032 -0.261816 54 V 0.236032 -0.243474 55 V 0.239538 -0.246719 56 V 0.241077 -0.215553 Total kinetic energy from orbitals=-3.752887477459D+01 Exact polarizability: 83.318 0.015 86.562 2.888 -0.036 76.883 Approx polarizability: 57.121 0.018 83.077 0.849 -0.053 68.590 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 --- -935.5553 -3.1598 -1.7739 -0.0314 0.0534 0.5455 Low frequencies --- 4.0784 77.0614 127.3398 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 14.4021550 6.6477828 9.7372381 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 -- -935.5553 77.0614 127.3398 Red. masses -- 6.6531 3.9360 4.6089 Frc consts -- 3.4309 0.0138 0.0440 IR Inten -- 0.6340 0.0852 0.2466 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.11 -0.06 0.09 0.12 -0.01 -0.05 -0.04 -0.05 2 6 0.03 -0.11 -0.06 -0.09 0.12 0.01 0.05 -0.04 0.05 3 6 0.23 -0.07 0.24 -0.16 0.06 0.01 0.20 -0.10 0.16 4 6 -0.01 0.00 0.00 -0.03 -0.08 0.08 0.12 -0.06 0.12 5 6 -0.01 0.00 0.00 0.03 -0.08 -0.08 -0.13 -0.06 -0.12 6 6 0.23 0.07 0.24 0.16 0.06 -0.01 -0.20 -0.10 -0.16 7 1 0.03 -0.02 0.00 -0.26 0.07 0.04 0.18 -0.09 0.14 8 1 -0.20 0.05 -0.08 -0.16 0.19 0.01 0.05 -0.01 0.08 9 1 -0.20 -0.05 -0.08 0.16 0.19 -0.01 -0.05 -0.01 -0.08 10 1 0.03 0.02 -0.06 -0.09 -0.07 0.25 0.17 0.16 0.20 11 1 -0.07 -0.01 0.01 0.09 -0.18 0.11 0.22 -0.23 0.17 12 1 0.03 -0.02 -0.06 0.09 -0.07 -0.24 -0.17 0.16 -0.20 13 1 -0.07 0.01 0.01 -0.09 -0.18 -0.11 -0.22 -0.23 -0.17 14 1 0.03 0.02 0.00 0.26 0.07 -0.04 -0.18 -0.09 -0.14 15 6 -0.02 0.00 0.01 0.00 -0.17 0.00 0.00 0.02 0.00 16 6 -0.24 0.13 -0.22 0.05 0.07 -0.05 -0.04 0.12 -0.08 17 6 -0.24 -0.13 -0.22 -0.05 0.07 0.05 0.04 0.12 0.08 18 1 0.00 0.00 0.01 0.00 -0.30 0.00 0.00 -0.10 0.00 19 1 0.28 -0.13 0.30 0.08 0.18 -0.15 0.16 0.12 0.03 20 1 0.28 0.13 0.30 -0.08 0.18 0.15 -0.16 0.12 -0.03 21 1 -0.02 0.00 0.01 0.00 -0.15 0.00 0.00 0.04 0.00 22 8 0.00 0.01 0.01 -0.03 -0.06 0.16 -0.01 0.06 0.11 23 8 0.00 -0.01 0.01 0.03 -0.06 -0.16 0.01 0.06 -0.11 4 5 6 A A A Frequencies -- 158.5127 182.4784 203.9382 Red. masses -- 2.9461 2.2885 3.5242 Frc consts -- 0.0436 0.0449 0.0864 IR Inten -- 3.2399 0.0945 7.7922 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.00 0.06 -0.05 0.07 -0.04 0.13 0.00 0.12 2 6 0.14 0.00 0.06 0.05 0.07 0.04 0.13 0.00 0.12 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 -0.05 -0.08 -0.01 -0.10 -0.08 0.00 -0.02 5 6 -0.01 0.00 -0.05 0.09 -0.01 0.10 -0.08 0.00 -0.02 6 6 0.05 0.00 0.03 -0.05 0.01 -0.08 -0.01 0.00 0.07 7 1 0.05 0.00 0.05 0.07 0.00 0.15 -0.04 0.01 0.09 8 1 0.20 0.00 0.10 0.12 0.09 0.09 0.25 0.00 0.19 9 1 0.20 0.00 0.10 -0.12 0.09 -0.10 0.25 0.00 0.19 10 1 0.02 0.00 -0.13 -0.03 -0.17 -0.40 -0.05 0.00 -0.11 11 1 -0.09 0.00 -0.05 -0.38 0.13 -0.14 -0.17 0.00 -0.02 12 1 0.02 0.00 -0.13 0.03 -0.17 0.40 -0.05 0.00 -0.10 13 1 -0.09 0.00 -0.05 0.39 0.13 0.14 -0.16 0.00 -0.02 14 1 0.05 0.00 0.05 -0.07 0.00 -0.15 -0.04 -0.01 0.09 15 6 -0.22 0.00 -0.21 0.00 -0.03 0.00 0.11 0.00 0.08 16 6 0.01 0.00 0.09 -0.04 -0.02 -0.03 0.02 0.00 0.00 17 6 0.01 0.00 0.09 0.04 -0.02 0.03 0.02 0.00 0.00 18 1 -0.56 0.00 -0.16 0.00 -0.13 0.00 0.52 0.00 0.02 19 1 0.04 0.00 0.10 0.02 -0.04 0.01 0.08 0.00 0.02 20 1 0.03 0.00 0.10 -0.02 -0.04 -0.01 0.08 0.00 0.02 21 1 -0.12 0.00 -0.54 0.00 0.06 0.00 -0.01 0.00 0.47 22 8 -0.05 0.01 0.00 0.07 -0.02 0.10 -0.10 -0.01 -0.19 23 8 -0.05 -0.01 0.00 -0.07 -0.02 -0.10 -0.10 0.01 -0.19 7 8 9 A A A Frequencies -- 224.7168 256.3646 359.3616 Red. masses -- 4.4938 4.4616 2.8999 Frc consts -- 0.1337 0.1728 0.2206 IR Inten -- 0.0091 6.4161 2.7699 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.02 0.04 0.00 -0.09 0.15 0.00 0.05 2 6 -0.02 0.00 -0.02 0.04 0.00 -0.09 0.15 0.00 0.05 3 6 -0.01 0.04 -0.04 0.08 0.01 -0.08 -0.11 0.02 -0.06 4 6 0.06 0.11 0.07 0.22 0.00 0.09 0.01 0.00 0.10 5 6 -0.07 0.11 -0.08 0.22 0.00 0.08 0.01 0.00 0.10 6 6 0.01 0.04 0.04 0.08 -0.01 -0.08 -0.11 -0.02 -0.06 7 1 0.06 0.03 -0.06 0.08 0.01 -0.12 -0.27 0.05 -0.14 8 1 -0.05 -0.01 -0.05 -0.01 0.00 -0.12 0.32 0.00 0.15 9 1 0.05 -0.01 0.05 -0.01 0.00 -0.12 0.32 0.00 0.15 10 1 0.03 0.24 0.29 0.15 0.00 0.26 -0.06 0.01 0.30 11 1 0.28 0.00 0.10 0.39 0.00 0.08 0.21 -0.01 0.09 12 1 -0.03 0.24 -0.29 0.15 0.00 0.26 -0.06 -0.01 0.30 13 1 -0.28 0.01 -0.10 0.39 0.00 0.08 0.21 0.01 0.09 14 1 -0.06 0.04 0.06 0.08 -0.01 -0.12 -0.27 -0.05 -0.14 15 6 0.00 0.06 0.00 -0.10 0.00 0.09 -0.01 0.00 -0.02 16 6 -0.07 -0.17 0.01 -0.08 0.00 0.09 -0.10 0.01 -0.15 17 6 0.07 -0.17 -0.01 -0.08 0.00 0.09 -0.10 -0.01 -0.15 18 1 0.00 -0.07 0.00 0.11 0.00 0.06 -0.08 0.00 -0.01 19 1 -0.13 -0.24 0.05 -0.06 0.00 0.09 -0.12 -0.01 -0.14 20 1 0.13 -0.24 -0.05 -0.06 -0.01 0.09 -0.12 0.01 -0.14 21 1 0.00 0.29 0.00 -0.16 0.00 0.29 0.02 0.00 -0.10 22 8 0.24 -0.02 0.12 -0.19 -0.01 -0.06 0.03 0.01 0.04 23 8 -0.24 -0.02 -0.12 -0.20 0.01 -0.06 0.03 -0.01 0.04 10 11 12 A A A Frequencies -- 456.2599 527.1942 535.0681 Red. masses -- 2.4990 5.0243 4.4467 Frc consts -- 0.3065 0.8228 0.7501 IR Inten -- 0.5461 1.1855 1.6901 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 0.02 0.08 -0.02 0.14 0.17 0.12 -0.11 -0.06 2 6 -0.19 0.02 -0.08 0.02 0.14 -0.17 -0.13 -0.10 0.06 3 6 0.07 -0.02 0.05 0.11 0.03 -0.11 0.00 -0.05 0.08 4 6 0.00 0.03 -0.01 0.16 -0.18 -0.12 -0.06 0.09 0.03 5 6 0.00 0.03 0.01 -0.16 -0.18 0.12 0.06 0.09 -0.04 6 6 -0.07 -0.02 -0.05 -0.11 0.03 0.11 0.00 -0.05 -0.08 7 1 0.07 -0.01 0.02 0.06 0.01 0.08 0.17 -0.07 0.05 8 1 -0.56 0.08 -0.25 -0.12 0.04 -0.30 -0.28 -0.02 0.01 9 1 0.56 0.08 0.25 0.12 0.04 0.30 0.28 -0.02 -0.01 10 1 0.05 0.02 -0.14 0.19 -0.14 -0.17 -0.02 0.05 -0.10 11 1 -0.12 0.05 -0.01 0.19 -0.13 -0.14 -0.20 0.11 0.03 12 1 -0.05 0.02 0.14 -0.19 -0.14 0.17 0.02 0.06 0.09 13 1 0.12 0.05 0.01 -0.19 -0.13 0.14 0.20 0.11 -0.03 14 1 -0.08 -0.01 -0.02 -0.06 0.01 -0.08 -0.17 -0.08 -0.05 15 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 16 6 -0.09 -0.01 -0.08 0.12 -0.01 0.13 0.21 0.01 0.23 17 6 0.09 -0.01 0.08 -0.12 -0.01 -0.13 -0.21 0.01 -0.23 18 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 19 1 -0.02 -0.03 -0.01 0.13 -0.05 0.15 0.28 -0.05 0.29 20 1 0.02 -0.03 0.01 -0.14 -0.05 -0.16 -0.28 -0.05 -0.29 21 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.04 0.00 22 8 -0.02 -0.02 -0.03 0.02 0.03 0.05 0.01 0.05 0.08 23 8 0.02 -0.02 0.03 -0.02 0.03 -0.05 -0.01 0.05 -0.08 13 14 15 A A A Frequencies -- 569.9035 695.6776 769.1330 Red. masses -- 5.8609 6.8224 1.2592 Frc consts -- 1.1215 1.9454 0.4389 IR Inten -- 3.3558 0.4114 16.4174 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.02 0.20 0.00 0.00 0.00 0.00 -0.01 -0.01 2 6 -0.10 0.03 0.20 0.00 0.00 0.00 0.00 0.01 -0.01 3 6 0.04 0.34 0.02 0.00 0.02 -0.01 0.00 -0.04 0.00 4 6 0.15 0.04 -0.12 0.01 0.00 -0.01 0.05 0.00 0.08 5 6 0.15 -0.04 -0.12 0.01 0.00 -0.01 0.05 0.00 0.08 6 6 0.04 -0.34 0.02 0.00 -0.02 -0.01 0.00 0.04 0.00 7 1 0.03 0.33 -0.03 -0.04 0.03 -0.05 0.05 -0.04 0.02 8 1 -0.10 -0.19 0.05 -0.03 -0.01 -0.02 0.08 0.02 0.04 9 1 -0.10 0.19 0.05 -0.03 0.01 -0.02 0.08 -0.02 0.04 10 1 0.13 -0.12 -0.23 0.00 0.00 0.02 0.09 -0.25 -0.35 11 1 -0.07 -0.04 -0.08 0.03 -0.01 0.00 -0.36 0.26 -0.02 12 1 0.13 0.12 -0.23 0.00 0.00 0.02 0.10 0.25 -0.35 13 1 -0.07 0.04 -0.08 0.02 0.01 0.00 -0.36 -0.26 -0.02 14 1 0.03 -0.33 -0.02 -0.04 -0.03 -0.05 0.05 0.04 0.02 15 6 -0.01 0.00 0.01 0.22 0.00 -0.18 0.00 0.00 0.00 16 6 -0.06 0.00 -0.09 -0.14 -0.03 0.13 -0.01 -0.02 -0.02 17 6 -0.06 0.00 -0.09 -0.14 0.03 0.13 -0.01 0.02 -0.02 18 1 -0.02 0.00 0.01 0.43 0.00 -0.22 0.00 0.00 0.00 19 1 -0.12 -0.02 -0.10 0.16 0.32 -0.08 -0.20 0.07 -0.20 20 1 -0.12 0.02 -0.09 0.16 -0.32 -0.08 -0.21 -0.07 -0.20 21 1 -0.01 0.00 0.00 0.22 0.00 -0.12 0.00 0.00 0.00 22 8 -0.01 0.00 0.01 0.00 0.37 0.00 -0.01 0.01 0.00 23 8 -0.01 0.00 0.01 0.00 -0.37 0.00 -0.01 -0.01 0.00 16 17 18 A A A Frequencies -- 778.1860 788.6800 824.1049 Red. masses -- 5.5412 1.1472 2.2550 Frc consts -- 1.9771 0.4204 0.9023 IR Inten -- 1.1531 50.0674 16.0097 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 -0.06 -0.06 -0.01 -0.01 -0.02 0.06 0.12 2 6 0.00 -0.04 0.06 -0.06 0.01 -0.01 0.02 0.06 -0.12 3 6 0.04 0.07 0.02 0.02 -0.02 0.01 -0.03 -0.11 -0.03 4 6 0.05 -0.03 0.00 0.00 0.01 -0.02 -0.09 0.04 0.01 5 6 -0.05 -0.03 0.01 0.00 -0.01 -0.02 0.09 0.04 -0.01 6 6 -0.04 0.07 -0.02 0.02 0.02 0.01 0.03 -0.11 0.03 7 1 -0.27 0.13 -0.23 0.40 -0.09 0.25 0.22 -0.16 0.19 8 1 -0.10 -0.04 -0.01 0.40 -0.06 0.20 0.19 0.02 -0.03 9 1 0.11 -0.04 0.01 0.40 0.06 0.20 -0.19 0.02 0.03 10 1 0.09 -0.03 -0.12 -0.01 0.08 0.10 -0.15 0.05 0.22 11 1 -0.05 -0.04 0.00 0.11 -0.07 0.01 0.11 0.04 0.00 12 1 -0.09 -0.02 0.11 -0.01 -0.08 0.10 0.15 0.04 -0.22 13 1 0.05 -0.04 0.00 0.11 0.07 0.01 -0.10 0.05 0.00 14 1 0.28 0.13 0.24 0.40 0.10 0.25 -0.21 -0.16 -0.19 15 6 0.00 -0.17 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 16 6 -0.11 0.25 0.17 -0.02 -0.02 -0.03 -0.08 0.07 0.04 17 6 0.11 0.25 -0.17 -0.02 0.02 -0.03 0.08 0.07 -0.04 18 1 0.00 0.05 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 19 1 -0.17 0.26 0.13 -0.11 0.01 -0.10 0.26 -0.10 0.35 20 1 0.16 0.26 -0.14 -0.11 -0.01 -0.10 -0.27 -0.10 -0.36 21 1 0.00 0.17 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 22 8 0.16 -0.14 -0.09 -0.01 0.01 0.01 0.01 -0.03 -0.01 23 8 -0.16 -0.14 0.09 0.00 -0.01 0.01 -0.01 -0.03 0.01 19 20 21 A A A Frequencies -- 860.7781 862.3088 931.7212 Red. masses -- 1.3505 1.1732 1.6623 Frc consts -- 0.5896 0.5140 0.8502 IR Inten -- 18.1006 14.4266 1.7858 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 -0.03 -0.04 0.00 -0.04 -0.11 0.04 0.03 2 6 0.00 -0.03 0.05 -0.05 -0.02 -0.03 0.11 0.04 -0.03 3 6 0.00 0.06 0.00 -0.03 0.04 -0.02 0.01 -0.08 0.01 4 6 0.02 -0.02 -0.02 0.02 0.00 0.01 -0.02 0.04 0.06 5 6 -0.03 -0.02 0.01 0.01 -0.01 0.02 0.02 0.03 -0.06 6 6 0.02 0.08 0.01 -0.03 -0.01 -0.02 -0.01 -0.09 -0.01 7 1 -0.15 0.09 -0.11 -0.14 0.06 -0.13 -0.48 0.03 -0.26 8 1 -0.11 -0.04 -0.02 0.34 -0.06 0.15 -0.27 0.07 -0.21 9 1 -0.08 -0.07 -0.06 0.34 0.04 0.14 0.26 0.07 0.20 10 1 0.01 -0.01 -0.01 -0.01 -0.15 -0.08 0.04 0.05 -0.08 11 1 0.04 -0.05 -0.01 -0.07 0.11 -0.03 -0.16 0.07 0.05 12 1 -0.01 -0.09 0.05 -0.01 0.12 -0.07 -0.04 0.06 0.08 13 1 0.01 0.01 0.02 -0.08 -0.12 -0.02 0.16 0.07 -0.05 14 1 0.20 0.11 0.16 -0.05 -0.01 -0.07 0.49 0.03 0.27 15 6 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.02 0.00 16 6 -0.06 -0.02 -0.03 -0.02 0.02 0.01 0.01 -0.02 0.01 17 6 0.06 0.00 0.02 0.01 -0.03 0.02 -0.01 -0.02 -0.01 18 1 0.00 -0.04 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 19 1 0.29 -0.20 0.31 0.44 -0.22 0.45 0.05 -0.02 0.02 20 1 -0.48 -0.29 -0.51 0.25 0.09 0.25 -0.04 -0.01 -0.01 21 1 0.00 -0.06 0.00 0.01 -0.02 -0.01 0.00 0.00 0.00 22 8 -0.03 0.01 0.02 0.00 0.00 0.00 -0.01 0.00 0.01 23 8 0.03 0.01 -0.02 0.02 0.00 0.00 0.01 0.00 -0.01 22 23 24 A A A Frequencies -- 945.5800 958.4732 970.0598 Red. masses -- 1.4371 1.4857 2.0528 Frc consts -- 0.7570 0.8042 1.1381 IR Inten -- 0.0812 0.0000 56.4639 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.01 -0.01 0.10 0.02 0.06 0.00 0.00 -0.01 2 6 0.06 0.01 -0.01 -0.10 0.02 -0.06 0.00 0.00 0.01 3 6 -0.03 0.06 -0.05 0.00 -0.04 0.01 0.00 0.00 0.00 4 6 -0.04 0.06 0.05 0.05 0.01 0.05 0.00 0.00 -0.01 5 6 -0.04 -0.06 0.05 -0.05 0.01 -0.05 0.00 0.00 0.01 6 6 -0.03 -0.05 -0.05 0.00 -0.04 0.00 0.00 0.00 0.00 7 1 0.47 -0.05 0.22 -0.22 0.02 -0.16 0.03 -0.01 0.03 8 1 -0.24 0.01 -0.17 0.50 -0.01 0.25 -0.02 0.00 0.00 9 1 -0.25 -0.01 -0.18 -0.50 -0.01 -0.25 0.02 0.00 0.00 10 1 -0.08 -0.08 0.03 0.14 0.04 -0.20 -0.02 -0.01 0.02 11 1 -0.05 0.16 0.00 -0.18 0.05 0.03 0.04 0.01 -0.02 12 1 -0.08 0.08 0.03 -0.14 0.04 0.20 0.02 -0.01 -0.02 13 1 -0.06 -0.16 0.00 0.18 0.05 -0.03 -0.04 0.01 0.02 14 1 0.46 0.05 0.22 0.21 0.02 0.16 -0.03 -0.01 -0.03 15 6 0.02 0.00 -0.01 0.00 0.02 0.00 0.00 0.22 0.00 16 6 -0.01 -0.01 -0.02 0.01 -0.01 0.00 0.04 0.00 -0.02 17 6 -0.01 0.01 -0.02 -0.01 -0.01 0.00 -0.04 0.01 0.02 18 1 0.01 0.00 -0.01 0.00 0.01 0.00 0.00 -0.04 0.00 19 1 0.12 -0.17 0.20 0.02 0.01 -0.01 0.39 0.30 -0.14 20 1 0.12 0.17 0.20 -0.02 0.01 0.01 -0.39 0.30 0.14 21 1 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.63 0.00 22 8 -0.01 0.01 0.01 0.00 -0.01 0.00 -0.01 -0.12 0.00 23 8 0.00 -0.01 0.01 0.00 -0.01 0.00 0.01 -0.12 0.00 25 26 27 A A A Frequencies -- 992.3748 997.4022 1006.3449 Red. masses -- 1.4929 2.3965 1.6746 Frc consts -- 0.8662 1.4046 0.9992 IR Inten -- 0.7650 4.0058 0.6926 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.02 -0.04 -0.05 -0.02 0.03 2 6 0.00 0.00 0.00 -0.01 -0.02 -0.04 0.05 -0.01 -0.03 3 6 0.01 0.01 0.00 0.10 0.07 -0.02 -0.03 0.06 -0.05 4 6 -0.01 0.02 0.01 -0.11 0.15 0.08 0.01 -0.01 0.14 5 6 -0.01 -0.02 0.01 -0.11 -0.15 0.08 -0.01 -0.01 -0.14 6 6 0.01 -0.01 0.00 0.10 -0.07 -0.02 0.03 0.06 0.05 7 1 0.01 0.01 -0.05 0.03 0.12 -0.44 0.33 -0.02 0.13 8 1 0.02 -0.01 -0.01 0.17 -0.13 -0.03 -0.02 -0.18 -0.17 9 1 0.02 0.01 -0.01 0.17 0.13 -0.03 0.01 -0.18 0.17 10 1 -0.01 0.02 0.01 -0.03 0.22 0.06 0.08 -0.12 -0.20 11 1 -0.01 0.02 0.01 -0.08 0.12 0.06 -0.42 -0.12 0.16 12 1 -0.01 -0.02 0.01 -0.04 -0.22 0.06 -0.08 -0.12 0.20 13 1 -0.01 -0.02 0.01 -0.07 -0.12 0.06 0.42 -0.12 -0.16 14 1 0.01 -0.01 -0.05 0.03 -0.13 -0.44 -0.33 -0.02 -0.12 15 6 0.12 0.00 0.14 -0.05 0.00 -0.01 0.00 0.01 0.00 16 6 -0.02 0.00 0.01 0.01 0.02 0.04 -0.02 0.01 0.00 17 6 -0.02 0.00 0.01 0.01 -0.02 0.04 0.02 0.01 0.00 18 1 -0.63 0.00 0.19 0.12 0.00 -0.03 0.00 -0.05 0.00 19 1 0.02 0.07 -0.04 -0.08 0.20 -0.18 0.01 -0.01 0.03 20 1 0.02 -0.07 -0.04 -0.08 -0.20 -0.18 -0.01 -0.01 -0.03 21 1 0.31 0.00 -0.64 -0.08 0.00 0.14 0.00 0.04 0.00 22 8 -0.02 0.00 -0.05 0.03 -0.02 -0.01 -0.01 -0.01 0.00 23 8 -0.02 0.00 -0.05 0.03 0.02 -0.01 0.01 -0.01 0.00 28 29 30 A A A Frequencies -- 1036.7515 1043.6924 1049.3711 Red. masses -- 1.1216 1.7906 2.1147 Frc consts -- 0.7103 1.1492 1.3720 IR Inten -- 4.8227 35.4517 12.8531 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.03 -0.01 0.06 2 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 -0.01 -0.06 3 6 -0.01 0.00 0.00 0.03 0.00 0.00 0.13 0.08 0.03 4 6 0.01 0.00 0.00 -0.01 0.01 0.01 -0.13 -0.01 0.01 5 6 -0.01 0.00 0.00 -0.01 -0.01 0.01 0.13 -0.01 -0.01 6 6 0.01 0.00 0.00 0.03 0.00 0.00 -0.13 0.08 -0.03 7 1 0.03 -0.01 0.03 -0.09 0.03 -0.11 -0.14 0.12 -0.19 8 1 -0.01 0.00 0.00 0.04 -0.01 0.01 0.19 -0.29 -0.13 9 1 0.01 0.00 0.00 0.04 0.02 0.01 -0.19 -0.29 0.13 10 1 0.01 0.00 -0.02 0.04 0.12 -0.01 -0.22 -0.11 0.25 11 1 -0.01 0.01 0.00 -0.02 -0.04 0.03 -0.01 -0.27 0.10 12 1 -0.01 0.00 0.02 0.04 -0.11 -0.01 0.22 -0.11 -0.25 13 1 0.01 0.01 0.00 -0.02 0.04 0.03 0.01 -0.27 -0.10 14 1 -0.02 -0.01 -0.02 -0.09 -0.03 -0.11 0.14 0.12 0.19 15 6 0.00 0.02 0.00 0.18 0.00 -0.14 0.00 0.05 0.00 16 6 0.02 0.00 -0.03 0.00 -0.03 0.01 0.00 -0.02 0.04 17 6 -0.02 0.00 0.03 0.00 0.03 0.01 0.00 -0.02 -0.04 18 1 0.00 0.77 0.00 0.13 0.00 -0.11 0.00 0.10 0.00 19 1 0.17 0.09 -0.04 -0.41 -0.42 0.22 -0.12 0.04 -0.08 20 1 -0.17 0.09 0.04 -0.40 0.42 0.21 0.11 0.05 0.08 21 1 0.00 -0.56 0.00 0.15 0.00 -0.15 0.00 -0.14 0.00 22 8 0.04 -0.02 0.01 -0.05 -0.05 0.03 -0.02 -0.01 0.03 23 8 -0.04 -0.02 -0.01 -0.05 0.05 0.03 0.02 -0.01 -0.03 31 32 33 A A A Frequencies -- 1064.7063 1091.6379 1111.7325 Red. masses -- 3.9930 2.7116 1.7729 Frc consts -- 2.6669 1.9039 1.2910 IR Inten -- 0.2534 21.4193 15.5753 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.03 0.00 -0.03 -0.02 0.02 -0.07 -0.08 2 6 0.01 0.00 0.03 0.00 0.03 -0.02 0.02 0.07 -0.08 3 6 -0.04 -0.02 -0.01 0.03 0.01 -0.01 0.01 0.08 -0.01 4 6 0.05 0.00 -0.02 -0.02 0.00 0.04 -0.02 -0.06 0.06 5 6 -0.05 0.00 0.02 -0.02 0.00 0.04 -0.02 0.06 0.06 6 6 0.04 -0.02 0.01 0.03 -0.01 -0.01 0.01 -0.08 -0.01 7 1 0.06 -0.03 0.02 -0.13 0.03 0.02 -0.14 0.06 0.37 8 1 -0.08 0.14 0.08 0.04 -0.01 -0.03 0.07 0.02 -0.08 9 1 0.08 0.14 -0.08 0.03 0.01 -0.03 0.07 -0.02 -0.08 10 1 0.08 0.07 -0.07 0.18 0.34 -0.13 0.12 0.19 -0.07 11 1 0.03 0.08 -0.04 -0.15 -0.21 0.12 -0.26 -0.33 0.17 12 1 -0.08 0.07 0.07 0.18 -0.34 -0.13 0.12 -0.20 -0.07 13 1 -0.03 0.08 0.04 -0.15 0.21 0.12 -0.26 0.34 0.17 14 1 -0.06 -0.03 -0.02 -0.13 -0.03 0.02 -0.15 -0.06 0.37 15 6 0.00 0.21 0.00 -0.10 0.00 0.10 0.02 0.00 -0.02 16 6 -0.18 -0.02 0.18 0.13 -0.03 -0.11 -0.06 0.01 0.04 17 6 0.18 -0.02 -0.18 0.13 0.03 -0.11 -0.06 -0.01 0.04 18 1 0.00 0.03 0.00 -0.22 0.00 0.10 0.07 0.00 -0.03 19 1 -0.38 0.09 -0.09 -0.05 -0.34 0.11 0.09 0.13 -0.01 20 1 0.38 0.08 0.09 -0.04 0.34 0.11 0.09 -0.13 -0.01 21 1 0.00 -0.55 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 -- 1140.6886 1141.6872 1167.3989 Red. masses -- 1.3701 1.1135 2.5716 Frc consts -- 1.0503 0.8551 2.0649 IR Inten -- 4.5855 1.6774 184.6547 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.04 0.00 0.00 0.00 0.00 -0.02 -0.01 2 6 0.00 -0.04 0.04 0.00 0.00 0.00 0.00 0.02 -0.01 3 6 -0.07 -0.05 -0.02 -0.02 0.00 -0.01 0.01 0.01 0.01 4 6 0.05 0.04 0.00 -0.03 0.00 -0.06 -0.01 0.02 0.00 5 6 0.05 -0.04 0.00 0.03 0.00 0.06 -0.01 -0.02 0.00 6 6 -0.07 0.05 -0.02 0.02 0.00 0.01 0.01 -0.01 0.01 7 1 0.25 -0.06 -0.26 -0.05 -0.01 0.08 -0.06 0.01 0.07 8 1 -0.08 0.11 0.09 0.00 -0.01 -0.01 0.01 0.06 0.03 9 1 -0.08 -0.11 0.09 0.00 -0.01 0.01 0.01 -0.06 0.03 10 1 0.23 0.33 -0.21 0.18 0.50 -0.11 0.00 0.00 -0.03 11 1 -0.13 -0.26 0.11 -0.09 -0.41 0.11 0.05 0.06 -0.02 12 1 0.23 -0.33 -0.21 -0.18 0.50 0.11 0.00 0.00 -0.03 13 1 -0.13 0.25 0.11 0.09 -0.42 -0.11 0.05 -0.06 -0.02 14 1 0.25 0.06 -0.26 0.05 -0.01 -0.07 -0.06 -0.01 0.07 15 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.13 0.00 -0.10 16 6 -0.03 0.00 0.00 0.00 0.00 0.00 0.08 0.01 -0.07 17 6 -0.03 0.00 0.00 0.00 0.00 0.00 0.08 -0.01 -0.07 18 1 0.03 0.00 -0.01 0.00 0.01 0.00 -0.07 0.00 -0.04 19 1 0.15 0.06 0.03 0.01 -0.01 0.02 0.47 0.38 -0.22 20 1 0.15 -0.06 0.03 -0.01 -0.01 -0.02 0.47 -0.38 -0.22 21 1 0.01 0.00 -0.01 0.00 0.01 0.00 0.03 0.00 0.07 22 8 0.01 -0.02 0.00 0.00 0.00 0.00 -0.14 -0.04 0.11 23 8 0.01 0.02 0.00 0.00 0.00 0.00 -0.14 0.04 0.11 37 38 39 A A A Frequencies -- 1173.5509 1190.3629 1192.2711 Red. masses -- 1.2153 1.0331 1.3283 Frc consts -- 0.9861 0.8625 1.1125 IR Inten -- 3.9918 0.0077 3.4768 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 -0.04 0.01 -0.01 0.00 0.00 0.00 0.00 2 6 0.00 0.04 -0.05 -0.01 -0.01 0.00 0.00 0.00 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 0.06 -0.02 0.02 0.01 0.00 0.00 0.00 0.00 5 6 0.01 -0.06 -0.02 -0.02 0.01 0.00 0.00 0.00 0.00 6 6 0.00 -0.03 0.03 0.01 0.01 -0.02 0.00 -0.01 0.00 7 1 -0.04 0.04 0.02 -0.30 0.00 0.49 0.04 -0.01 -0.05 8 1 -0.07 0.61 0.30 0.05 -0.31 -0.16 -0.01 0.06 0.03 9 1 -0.07 -0.61 0.30 -0.05 -0.31 0.16 0.01 0.06 -0.03 10 1 -0.05 -0.05 0.05 0.03 0.06 0.01 -0.01 -0.01 0.01 11 1 0.00 0.01 0.00 0.03 0.18 -0.06 -0.01 0.00 0.00 12 1 -0.05 0.05 0.05 -0.03 0.06 -0.01 0.01 -0.01 -0.01 13 1 0.00 -0.01 0.00 -0.03 0.18 0.06 0.01 0.00 0.00 14 1 -0.04 -0.04 0.02 0.30 0.00 -0.49 -0.04 -0.01 0.05 15 6 -0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.04 0.00 16 6 0.01 0.00 0.00 0.00 0.01 0.00 0.05 0.06 -0.04 17 6 0.01 0.00 0.00 0.00 0.01 0.00 -0.05 0.06 0.04 18 1 -0.01 0.00 0.00 0.00 0.03 0.00 0.00 0.42 0.00 19 1 -0.07 -0.03 0.00 -0.06 -0.03 0.01 -0.37 -0.39 0.20 20 1 -0.07 0.03 0.00 0.06 -0.03 -0.01 0.37 -0.39 -0.20 21 1 -0.01 0.00 0.01 0.00 0.02 0.00 0.00 0.35 0.00 22 8 0.01 0.01 -0.01 0.00 -0.01 0.00 -0.03 -0.05 0.03 23 8 0.01 -0.01 -0.01 0.00 -0.01 0.00 0.03 -0.05 -0.03 40 41 42 A A A Frequencies -- 1201.4355 1269.9968 1276.9620 Red. masses -- 1.1076 1.1119 1.5409 Frc consts -- 0.9420 1.0567 1.4804 IR Inten -- 1.8845 15.8589 4.4470 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.02 0.00 0.00 0.00 0.01 0.00 -0.01 2 6 -0.01 0.02 0.02 0.00 0.00 0.00 0.01 0.00 -0.01 3 6 0.00 -0.02 -0.01 0.00 0.01 0.00 -0.02 -0.03 0.02 4 6 0.00 0.04 0.00 0.04 -0.04 -0.04 0.01 0.15 0.00 5 6 0.00 -0.04 0.00 -0.04 -0.04 0.04 0.01 -0.15 0.00 6 6 0.00 0.02 -0.01 0.00 0.01 0.00 -0.02 0.03 0.02 7 1 -0.19 -0.01 0.24 0.04 0.01 -0.06 -0.18 -0.02 0.20 8 1 -0.02 0.01 0.01 0.00 0.00 0.00 0.02 -0.15 -0.10 9 1 -0.02 -0.01 0.01 0.00 0.00 0.00 0.02 0.15 -0.10 10 1 0.19 0.34 -0.17 -0.07 0.21 0.44 -0.02 -0.30 -0.28 11 1 0.24 0.37 -0.14 -0.46 0.18 -0.07 0.24 -0.34 0.14 12 1 0.19 -0.34 -0.17 0.07 0.21 -0.44 -0.02 0.30 -0.27 13 1 0.23 -0.37 -0.14 0.46 0.18 0.07 0.24 0.34 0.14 14 1 -0.19 0.01 0.25 -0.04 0.01 0.06 -0.18 0.02 0.20 15 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 16 6 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.03 0.00 0.00 0.00 0.00 0.00 0.09 0.00 -0.01 19 1 0.04 0.00 0.03 0.02 0.01 0.00 -0.04 -0.01 0.00 20 1 0.04 0.00 0.03 -0.02 0.01 0.00 -0.04 0.01 0.00 21 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.02 0.00 -0.09 22 8 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1285.3447 1287.3732 1301.8476 Red. masses -- 1.4489 1.1223 1.5250 Frc consts -- 1.4104 1.0959 1.5228 IR Inten -- 39.2084 2.5258 9.8539 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.03 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.01 3 6 0.03 0.03 -0.02 0.00 0.00 0.00 -0.03 -0.01 0.03 4 6 -0.08 -0.09 0.05 0.00 -0.01 0.00 0.00 -0.01 0.00 5 6 -0.08 0.09 0.05 0.00 0.01 0.00 0.00 -0.01 0.00 6 6 0.03 -0.03 -0.02 0.00 0.00 0.00 0.03 -0.01 -0.03 7 1 0.15 0.02 -0.17 0.02 0.00 -0.03 0.08 0.00 -0.14 8 1 -0.02 0.14 0.08 -0.01 0.02 0.01 0.03 -0.19 -0.11 9 1 -0.02 -0.13 0.08 -0.01 -0.02 0.01 -0.03 -0.19 0.11 10 1 0.09 -0.15 -0.40 0.00 0.02 0.03 0.04 0.06 -0.04 11 1 0.45 -0.09 0.01 -0.02 0.02 -0.01 0.06 0.06 -0.03 12 1 0.09 0.15 -0.40 0.00 -0.02 0.03 -0.04 0.06 0.04 13 1 0.45 0.09 0.01 -0.02 -0.02 -0.01 -0.06 0.06 0.03 14 1 0.15 -0.02 -0.17 0.02 0.00 -0.03 -0.08 0.00 0.14 15 6 0.00 0.00 0.00 -0.07 0.00 0.05 0.00 -0.13 0.00 16 6 0.00 0.00 0.00 0.02 0.00 -0.01 -0.06 -0.05 0.04 17 6 0.00 0.00 0.00 0.02 0.00 -0.01 0.06 -0.05 -0.04 18 1 -0.01 0.00 0.00 0.71 0.00 -0.06 0.00 0.58 0.00 19 1 0.01 0.00 0.01 0.04 0.02 -0.02 0.11 0.13 -0.08 20 1 0.01 0.00 0.01 0.04 -0.02 -0.02 -0.10 0.14 0.08 21 1 0.00 0.00 0.01 0.17 0.00 -0.67 0.00 0.60 0.00 22 8 0.00 0.00 0.00 -0.02 -0.01 0.02 -0.05 0.03 0.03 23 8 0.00 0.00 0.00 -0.02 0.01 0.02 0.05 0.03 -0.03 46 47 48 A A A Frequencies -- 1305.4314 1345.4652 1394.5114 Red. masses -- 1.3635 1.8487 4.6179 Frc consts -- 1.3690 1.9718 5.2910 IR Inten -- 2.3066 17.2352 35.7206 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 0.03 0.00 0.03 -0.01 0.03 0.18 -0.07 2 6 0.01 -0.06 -0.03 0.00 0.03 0.01 0.03 -0.18 -0.07 3 6 0.05 0.02 -0.06 -0.05 -0.05 0.05 -0.12 0.08 0.04 4 6 0.00 0.03 0.01 0.11 0.11 -0.09 0.02 -0.02 0.00 5 6 0.00 0.03 -0.01 -0.11 0.11 0.09 0.02 0.02 0.00 6 6 -0.05 0.02 0.06 0.05 -0.05 -0.05 -0.12 -0.08 0.04 7 1 -0.20 0.01 0.31 -0.03 -0.03 -0.01 0.09 0.01 0.22 8 1 -0.06 0.40 0.23 0.02 -0.19 -0.11 0.06 -0.03 0.03 9 1 0.06 0.40 -0.23 -0.02 -0.19 0.11 0.06 0.03 0.03 10 1 -0.08 -0.14 0.08 -0.17 -0.38 0.10 0.13 0.18 -0.13 11 1 -0.13 -0.14 0.07 -0.15 -0.42 0.15 0.09 0.10 -0.04 12 1 0.08 -0.14 -0.08 0.17 -0.38 -0.10 0.13 -0.18 -0.13 13 1 0.12 -0.14 -0.07 0.15 -0.42 -0.15 0.09 -0.10 -0.04 14 1 0.20 0.01 -0.31 0.03 -0.03 0.00 0.09 -0.01 0.21 15 6 0.00 -0.05 0.00 0.00 0.00 0.00 0.03 0.00 -0.01 16 6 -0.03 -0.02 0.02 0.00 0.00 0.00 0.09 0.30 0.03 17 6 0.03 -0.02 -0.02 0.00 0.00 0.00 0.09 -0.30 0.03 18 1 0.00 0.23 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 19 1 0.06 0.07 -0.04 -0.01 -0.01 0.01 -0.42 0.10 -0.01 20 1 -0.06 0.07 0.04 0.01 -0.01 -0.01 -0.42 -0.10 -0.01 21 1 0.00 0.24 0.00 0.00 -0.01 0.00 0.03 0.00 -0.03 22 8 -0.02 0.02 0.01 0.00 0.00 0.00 -0.02 0.03 0.00 23 8 0.02 0.02 -0.01 0.00 0.00 0.00 -0.02 -0.03 0.00 49 50 51 A A A Frequencies -- 1441.6348 1557.3722 1607.2451 Red. masses -- 3.4399 8.7819 7.9796 Frc consts -- 4.2122 12.5494 12.1450 IR Inten -- 1.2836 17.0987 5.9514 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.21 0.09 -0.06 -0.34 0.18 -0.12 -0.19 0.33 2 6 -0.04 -0.21 0.09 -0.06 0.34 0.18 0.12 -0.19 -0.32 3 6 0.12 -0.02 -0.20 0.11 -0.13 -0.19 -0.16 0.15 0.33 4 6 -0.03 0.01 0.03 -0.02 0.02 0.01 0.04 -0.01 -0.04 5 6 -0.03 -0.01 0.03 -0.02 -0.02 0.01 -0.04 -0.01 0.04 6 6 0.12 0.02 -0.20 0.11 0.13 -0.19 0.16 0.15 -0.33 7 1 -0.23 -0.05 0.38 0.05 -0.09 -0.09 0.09 0.14 -0.06 8 1 -0.11 0.20 0.29 -0.07 0.05 0.02 0.03 0.32 0.05 9 1 -0.11 -0.20 0.29 -0.07 -0.05 0.02 -0.03 0.32 -0.05 10 1 -0.06 -0.09 0.06 -0.07 -0.10 0.08 0.03 0.05 -0.06 11 1 -0.14 -0.13 0.07 -0.12 -0.11 0.04 0.15 0.10 -0.04 12 1 -0.06 0.09 0.06 -0.07 0.10 0.08 -0.03 0.06 0.06 13 1 -0.14 0.13 0.07 -0.12 0.11 0.04 -0.16 0.10 0.04 14 1 -0.23 0.06 0.38 0.05 0.09 -0.09 -0.09 0.14 0.06 15 6 0.00 0.00 0.00 0.02 0.00 -0.02 0.00 0.00 0.00 16 6 -0.01 -0.01 0.00 -0.01 0.36 -0.02 0.02 0.00 0.00 17 6 -0.01 0.01 0.00 -0.01 -0.36 -0.02 -0.02 -0.01 0.00 18 1 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 19 1 0.04 0.00 0.01 -0.11 0.09 0.22 -0.05 0.01 -0.03 20 1 0.04 0.00 0.01 -0.11 -0.09 0.22 0.05 0.01 0.04 21 1 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2653.2038 2661.2377 2675.5200 Red. masses -- 1.0785 1.0952 1.0894 Frc consts -- 4.4730 4.5697 4.5945 IR Inten -- 1.5030 25.0416 69.6741 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 0.03 0.00 0.04 0.00 0.00 0.00 -0.04 0.00 -0.05 5 6 -0.03 0.00 -0.04 0.00 0.00 0.00 -0.04 0.00 -0.05 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.47 0.18 -0.16 0.00 0.00 0.00 0.48 -0.19 0.16 11 1 0.00 -0.17 -0.43 0.00 0.00 0.00 0.00 0.17 0.42 12 1 0.48 0.18 0.16 0.00 0.00 0.00 0.48 0.18 0.16 13 1 0.00 -0.17 0.43 0.00 0.00 0.00 0.00 -0.17 0.42 14 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 15 6 0.00 0.00 0.00 -0.05 0.00 -0.07 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.08 0.00 0.77 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 21 1 0.00 0.00 0.00 0.61 0.00 0.15 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 2699.4785 2737.0046 2738.5658 Red. masses -- 1.0403 1.0584 1.0649 Frc consts -- 4.4666 4.6713 4.7055 IR Inten -- 28.9361 1.0460 25.6669 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -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 0.02 -0.02 -0.02 0.01 -0.02 -0.01 5 6 0.00 0.00 0.00 -0.02 -0.02 0.02 -0.01 -0.02 0.01 6 6 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 -0.04 0.01 7 1 0.00 0.00 0.00 -0.05 -0.33 -0.04 0.08 0.54 0.06 8 1 0.00 0.00 0.01 0.04 0.04 -0.06 -0.06 -0.07 0.11 9 1 0.00 0.00 0.01 -0.03 0.04 0.06 0.06 -0.07 -0.11 10 1 0.00 0.00 0.00 -0.36 0.13 -0.15 -0.17 0.06 -0.07 11 1 0.00 0.00 -0.01 0.03 0.16 0.43 0.01 0.08 0.21 12 1 0.00 0.00 0.00 0.35 0.12 0.14 0.24 0.08 0.10 13 1 0.00 0.00 -0.01 -0.03 0.15 -0.42 -0.02 0.11 -0.31 14 1 0.00 0.00 0.00 0.05 -0.32 0.03 -0.07 0.48 -0.05 15 6 -0.05 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.02 0.01 17 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 0.01 -0.01 18 1 -0.10 0.00 -0.63 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.01 -0.01 -0.02 -0.04 0.08 0.08 0.09 -0.18 -0.18 20 1 0.01 0.01 -0.02 0.04 0.08 -0.08 -0.09 -0.17 0.18 21 1 0.73 0.00 0.23 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 2738.7172 2742.7876 2748.1829 Red. masses -- 1.0473 1.0707 1.0742 Frc consts -- 4.6284 4.7457 4.7801 IR Inten -- 39.1963 9.6701 205.0946 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 3 6 0.01 0.01 0.00 0.00 -0.05 -0.01 0.00 -0.02 0.00 4 6 0.03 -0.02 -0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 5 6 0.03 0.02 -0.02 0.00 0.01 -0.01 0.00 0.00 0.00 6 6 0.01 -0.02 0.00 0.00 0.05 -0.01 0.00 -0.02 0.00 7 1 -0.02 -0.11 -0.01 0.09 0.62 0.07 0.04 0.29 0.03 8 1 -0.01 -0.01 0.01 -0.06 -0.07 0.11 -0.02 -0.02 0.03 9 1 0.01 -0.01 -0.01 -0.06 0.08 0.12 0.02 -0.02 -0.03 10 1 -0.40 0.14 -0.17 -0.08 0.03 -0.03 -0.02 0.01 -0.01 11 1 0.04 0.18 0.51 0.01 0.04 0.12 0.00 0.01 0.04 12 1 -0.37 -0.13 -0.16 -0.08 -0.03 -0.04 0.02 0.01 0.01 13 1 0.03 -0.17 0.47 0.01 -0.04 0.12 0.00 0.01 -0.03 14 1 -0.03 0.22 -0.02 0.10 -0.64 0.07 -0.04 0.28 -0.03 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.01 0.01 0.02 -0.04 -0.03 17 6 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.04 0.03 18 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 19 1 0.01 -0.03 -0.03 0.06 -0.13 -0.13 -0.21 0.43 0.44 20 1 0.00 -0.01 0.01 0.07 0.14 -0.14 0.20 0.41 -0.42 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 -- 2754.8027 2758.5172 2769.1125 Red. masses -- 1.0811 1.0701 1.0780 Frc consts -- 4.8339 4.7975 4.8702 IR Inten -- 197.9212 65.7939 57.3014 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 -0.02 0.03 0.04 0.02 -0.02 -0.04 2 6 0.01 0.00 -0.01 0.02 0.03 -0.04 0.02 0.02 -0.04 3 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 7 1 0.02 0.15 0.02 -0.02 -0.17 -0.02 -0.03 -0.18 -0.02 8 1 -0.08 -0.09 0.14 -0.28 -0.34 0.52 -0.28 -0.33 0.51 9 1 -0.08 0.09 0.14 0.28 -0.34 -0.52 -0.28 0.33 0.50 10 1 -0.02 0.01 -0.01 0.00 0.00 0.00 0.02 -0.01 0.01 11 1 0.00 0.02 0.04 0.00 0.00 0.00 0.00 -0.01 -0.04 12 1 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.02 0.01 0.01 13 1 0.00 -0.02 0.04 0.00 0.00 0.00 0.00 0.01 -0.04 14 1 0.02 -0.16 0.02 0.02 -0.17 0.02 -0.03 0.18 -0.02 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.02 -0.04 -0.03 0.00 0.00 0.00 0.00 0.01 0.01 17 6 0.02 0.04 -0.04 0.00 0.00 0.00 0.00 -0.01 0.01 18 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 19 1 -0.21 0.43 0.44 -0.01 0.02 0.02 0.04 -0.09 -0.09 20 1 -0.22 -0.44 0.46 0.01 0.02 -0.02 0.04 0.09 -0.09 21 1 0.03 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 923.929061668.874791815.15416 X 0.99938 -0.00005 -0.03515 Y 0.00006 1.00000 0.00024 Z 0.03515 -0.00024 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): 1.95333 1.08141 0.99426 1 imaginary frequencies ignored. Zero-point vibrational energy 469023.6 (Joules/Mol) 112.09933 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 110.87 183.21 228.06 262.55 293.42 (Kelvin) 323.32 368.85 517.04 656.46 758.51 769.84 819.96 1000.92 1106.61 1119.63 1134.73 1185.70 1238.47 1240.67 1340.54 1360.48 1379.03 1395.70 1427.80 1435.04 1447.90 1491.65 1501.64 1509.81 1531.87 1570.62 1599.53 1641.19 1642.63 1679.62 1688.48 1712.66 1715.41 1728.60 1827.24 1837.26 1849.32 1852.24 1873.07 1878.22 1935.82 2006.39 2074.19 2240.71 2312.46 3817.36 3828.92 3849.47 3883.94 3937.93 3940.18 3940.40 3946.25 3954.02 3963.54 3968.89 3984.13 Zero-point correction= 0.178642 (Hartree/Particle) Thermal correction to Energy= 0.188160 Thermal correction to Enthalpy= 0.189104 Thermal correction to Gibbs Free Energy= 0.144096 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= 0.137942 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 118.072 37.656 94.727 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 24.343 Vibration 1 0.599 1.964 3.964 Vibration 2 0.611 1.926 2.986 Vibration 3 0.621 1.893 2.567 Vibration 4 0.630 1.864 2.303 Vibration 5 0.640 1.834 2.097 Vibration 6 0.649 1.803 1.921 Vibration 7 0.666 1.752 1.686 Vibration 8 0.734 1.556 1.125 Vibration 9 0.814 1.347 0.777 Vibration 10 0.882 1.190 0.594 Vibration 11 0.890 1.172 0.576 Vibration 12 0.926 1.096 0.504 Q Log10(Q) Ln(Q) Total Bot 0.525669D-66 -66.279288 -152.613700 Total V=0 0.776241D+16 15.889997 36.588069 Vib (Bot) 0.119069D-79 -79.924201 -184.032274 Vib (Bot) 1 0.267366D+01 0.427106 0.983447 Vib (Bot) 2 0.160201D+01 0.204666 0.471261 Vib (Bot) 3 0.127597D+01 0.105841 0.243708 Vib (Bot) 4 0.109974D+01 0.041288 0.095070 Vib (Bot) 5 0.976240D+00 -0.010443 -0.024047 Vib (Bot) 6 0.878479D+00 -0.056268 -0.129563 Vib (Bot) 7 0.758985D+00 -0.119767 -0.275773 Vib (Bot) 8 0.510262D+00 -0.292207 -0.672831 Vib (Bot) 9 0.373938D+00 -0.427200 -0.983664 Vib (Bot) 10 0.304151D+00 -0.516911 -1.190231 Vib (Bot) 11 0.297482D+00 -0.526540 -1.212403 Vib (Bot) 12 0.270081D+00 -0.568506 -1.309033 Vib (V=0) 0.175826D+03 2.245083 5.169495 Vib (V=0) 1 0.322001D+01 0.507857 1.169384 Vib (V=0) 2 0.217823D+01 0.338103 0.778511 Vib (V=0) 3 0.187044D+01 0.271944 0.626173 Vib (V=0) 4 0.170806D+01 0.232504 0.535360 Vib (V=0) 5 0.159683D+01 0.203260 0.468023 Vib (V=0) 6 0.151080D+01 0.179208 0.412642 Vib (V=0) 7 0.140888D+01 0.148873 0.342793 Vib (V=0) 8 0.121440D+01 0.084362 0.194250 Vib (V=0) 9 0.112436D+01 0.050907 0.117217 Vib (V=0) 10 0.108524D+01 0.035526 0.081803 Vib (V=0) 11 0.108180D+01 0.034148 0.078630 Vib (V=0) 12 0.106828D+01 0.028686 0.066051 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.598872D+06 5.777334 13.302804 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008357 0.000052407 -0.000025676 2 6 0.000003682 -0.000048901 -0.000033477 3 6 0.000050836 -0.000007024 0.000070312 4 6 -0.000015955 0.000002615 -0.000001078 5 6 -0.000004445 0.000004976 0.000001220 6 6 0.000003705 -0.000013834 0.000031038 7 1 -0.000005424 0.000004817 -0.000005152 8 1 0.000003243 -0.000002131 0.000001271 9 1 0.000002794 0.000001960 0.000000614 10 1 -0.000000509 0.000003477 0.000002654 11 1 0.000015996 -0.000007810 0.000005539 12 1 -0.000001540 0.000000743 0.000001824 13 1 0.000000450 -0.000000507 -0.000000426 14 1 0.000003673 -0.000001362 0.000005494 15 6 0.000002790 0.000002467 0.000000034 16 6 -0.000035602 0.000053382 -0.000027886 17 6 -0.000001598 -0.000051215 -0.000003833 18 1 0.000003330 -0.000000727 -0.000000623 19 1 -0.000025671 0.000005968 -0.000006120 20 1 -0.000011216 -0.000002553 -0.000000204 21 1 -0.000000902 0.000000301 0.000003060 22 8 -0.000001865 -0.000000634 -0.000009327 23 8 0.000005870 0.000003586 -0.000009257 ------------------------------------------------------------------- Cartesian Forces: Max 0.000070312 RMS 0.000019127 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000036267 RMS 0.000006779 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 --- -0.08297 0.00089 0.00187 0.00317 0.00490 Eigenvalues --- 0.00729 0.00934 0.00963 0.01165 0.01356 Eigenvalues --- 0.01613 0.01671 0.01839 0.01917 0.02234 Eigenvalues --- 0.02451 0.02663 0.02709 0.02979 0.03099 Eigenvalues --- 0.03492 0.04362 0.04843 0.04959 0.05101 Eigenvalues --- 0.05179 0.05635 0.05700 0.06460 0.06728 Eigenvalues --- 0.07133 0.07468 0.08533 0.08931 0.09795 Eigenvalues --- 0.10226 0.10382 0.10813 0.12701 0.18941 Eigenvalues --- 0.21056 0.21957 0.22517 0.23475 0.23880 Eigenvalues --- 0.24786 0.25145 0.25175 0.26387 0.26527 Eigenvalues --- 0.26809 0.27564 0.28173 0.29417 0.30625 Eigenvalues --- 0.31881 0.32377 0.33750 0.35923 0.41912 Eigenvalues --- 0.48627 0.50809 0.57490 Eigenvectors required to have negative eigenvalues: R17 R8 D87 R9 D81 1 -0.52406 -0.49065 0.19377 -0.18601 0.18274 D85 D96 R18 D83 R24 1 -0.17294 -0.17224 -0.16248 -0.15888 0.15567 Angle between quadratic step and forces= 74.94 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00061429 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66061 0.00004 0.00000 0.00002 0.00002 2.66063 R2 2.62342 -0.00003 0.00000 0.00018 0.00018 2.62360 R3 2.05230 0.00000 0.00000 -0.00003 -0.00003 2.05227 R4 2.62377 -0.00003 0.00000 -0.00017 -0.00017 2.62360 R5 2.05225 0.00000 0.00000 0.00002 0.00002 2.05227 R6 2.85381 -0.00001 0.00000 -0.00014 -0.00014 2.85367 R7 2.05842 0.00000 0.00000 -0.00009 -0.00009 2.05833 R8 4.04462 0.00003 0.00000 0.00321 0.00321 4.04784 R9 4.45680 0.00002 0.00000 0.00192 0.00192 4.45872 R10 2.91501 0.00000 0.00000 0.00000 0.00001 2.91502 R11 2.09998 0.00000 0.00000 0.00005 0.00005 2.10003 R12 2.08949 0.00000 0.00000 -0.00003 -0.00003 2.08945 R13 2.85357 -0.00001 0.00000 0.00010 0.00010 2.85367 R14 2.10004 0.00000 0.00000 -0.00001 -0.00001 2.10003 R15 2.08947 0.00000 0.00000 -0.00001 -0.00001 2.08945 R16 2.05826 0.00000 0.00000 0.00007 0.00007 2.05833 R17 4.05131 0.00002 0.00000 -0.00346 -0.00346 4.04786 R18 4.45938 0.00001 0.00000 -0.00065 -0.00065 4.45873 R19 4.39879 0.00001 0.00000 0.00274 0.00274 4.40153 R20 2.07464 0.00000 0.00000 0.00001 0.00001 2.07465 R21 2.07333 0.00000 0.00000 -0.00001 -0.00001 2.07332 R22 2.74602 -0.00001 0.00000 -0.00012 -0.00012 2.74589 R23 2.74579 -0.00001 0.00000 0.00011 0.00011 2.74589 R24 2.64440 -0.00004 0.00000 0.00000 0.00000 2.64440 R25 2.02825 -0.00001 0.00000 -0.00013 -0.00013 2.02812 R26 2.66752 -0.00001 0.00000 -0.00025 -0.00025 2.66726 R27 2.02800 -0.00001 0.00000 0.00012 0.00012 2.02812 R28 2.66698 0.00000 0.00000 0.00028 0.00028 2.66726 A1 2.06033 0.00000 0.00000 -0.00008 -0.00008 2.06025 A2 2.09688 0.00000 0.00000 0.00008 0.00008 2.09696 A3 2.10993 0.00000 0.00000 -0.00002 -0.00002 2.10991 A4 2.06020 0.00000 0.00000 0.00005 0.00005 2.06024 A5 2.09698 0.00000 0.00000 -0.00002 -0.00002 2.09696 A6 2.10988 0.00000 0.00000 0.00003 0.00003 2.10991 A7 2.09443 0.00000 0.00000 0.00006 0.00006 2.09449 A8 2.09632 0.00000 0.00000 0.00024 0.00024 2.09655 A9 1.70297 0.00000 0.00000 -0.00070 -0.00070 1.70227 A10 2.16557 0.00000 0.00000 -0.00097 -0.00097 2.16460 A11 2.01588 0.00000 0.00000 0.00014 0.00014 2.01603 A12 1.66255 0.00000 0.00000 -0.00026 -0.00026 1.66230 A13 1.49349 0.00000 0.00000 -0.00001 -0.00001 1.49348 A14 1.71237 0.00000 0.00000 -0.00009 -0.00009 1.71227 A15 1.38995 0.00000 0.00000 0.00001 0.00001 1.38996 A16 1.96885 0.00000 0.00000 0.00004 0.00004 1.96889 A17 1.87882 0.00000 0.00000 -0.00008 -0.00008 1.87874 A18 1.93884 0.00000 0.00000 0.00010 0.00010 1.93894 A19 1.90616 0.00000 0.00000 -0.00011 -0.00011 1.90605 A20 1.92699 0.00000 0.00000 0.00014 0.00014 1.92713 A21 1.83865 0.00000 0.00000 -0.00010 -0.00010 1.83855 A22 1.96895 0.00000 0.00000 -0.00006 -0.00006 1.96889 A23 1.90606 0.00000 0.00000 -0.00001 -0.00001 1.90605 A24 1.92711 0.00000 0.00000 0.00002 0.00002 1.92713 A25 1.87875 0.00000 0.00000 -0.00002 -0.00002 1.87874 A26 1.93890 0.00000 0.00000 0.00005 0.00005 1.93894 A27 1.83853 0.00000 0.00000 0.00002 0.00002 1.83855 A28 2.09470 0.00000 0.00000 -0.00020 -0.00020 2.09450 A29 2.09678 0.00000 0.00000 -0.00023 -0.00023 2.09655 A30 1.70148 0.00000 0.00000 0.00079 0.00079 1.70227 A31 2.16367 0.00000 0.00000 0.00092 0.00092 2.16459 A32 2.01613 0.00000 0.00000 -0.00010 -0.00010 2.01603 A33 1.66181 0.00000 0.00000 0.00048 0.00048 1.66229 A34 1.49314 0.00000 0.00000 0.00035 0.00035 1.49348 A35 1.71226 0.00000 0.00000 0.00001 0.00001 1.71227 A36 1.39000 0.00000 0.00000 -0.00004 -0.00004 1.38996 A37 1.69775 0.00000 0.00000 -0.00054 -0.00054 1.69721 A38 2.03079 0.00000 0.00000 0.00000 0.00000 2.03079 A39 1.89730 0.00000 0.00000 0.00011 0.00011 1.89741 A40 1.89752 0.00000 0.00000 -0.00010 -0.00010 1.89741 A41 1.88609 0.00000 0.00000 0.00002 0.00002 1.88611 A42 1.88610 0.00000 0.00000 0.00001 0.00001 1.88611 A43 1.85878 -0.00001 0.00000 -0.00004 -0.00004 1.85873 A44 1.88299 0.00000 0.00000 -0.00044 -0.00044 1.88255 A45 1.77906 0.00000 0.00000 -0.00019 -0.00019 1.77887 A46 2.29918 0.00000 0.00000 0.00036 0.00036 2.29953 A47 1.90604 0.00000 0.00000 0.00015 0.00015 1.90620 A48 1.94721 -0.00001 0.00000 0.00012 0.00012 1.94733 A49 1.88209 0.00000 0.00000 0.00045 0.00045 1.88254 A50 1.77867 0.00000 0.00000 0.00020 0.00020 1.77887 A51 2.30008 0.00000 0.00000 -0.00054 -0.00054 2.29954 A52 1.90639 0.00000 0.00000 -0.00019 -0.00019 1.90620 A53 1.94771 -0.00001 0.00000 -0.00038 -0.00038 1.94733 A54 0.96236 -0.00001 0.00000 -0.00055 -0.00055 0.96181 A55 1.77852 0.00000 0.00000 0.00036 0.00036 1.77888 A56 1.86979 0.00000 0.00000 -0.00002 -0.00002 1.86977 A57 1.86978 0.00000 0.00000 -0.00001 -0.00001 1.86977 D1 -0.00089 0.00000 0.00000 0.00089 0.00089 0.00000 D2 -2.95224 0.00000 0.00000 0.00057 0.00057 -2.95167 D3 2.95089 0.00000 0.00000 0.00078 0.00078 2.95167 D4 -0.00047 0.00000 0.00000 0.00047 0.00047 0.00000 D5 -0.61760 0.00000 0.00000 -0.00077 -0.00077 -0.61837 D6 2.94994 0.00000 0.00000 0.00068 0.00068 2.95062 D7 1.13602 0.00000 0.00000 0.00023 0.00023 1.13626 D8 1.23825 0.00000 0.00000 0.00029 0.00029 1.23854 D9 2.71530 0.00000 0.00000 -0.00068 -0.00068 2.71462 D10 -0.00035 0.00000 0.00000 0.00077 0.00077 0.00042 D11 -1.81427 0.00000 0.00000 0.00033 0.00033 -1.81394 D12 -1.71204 0.00000 0.00000 0.00038 0.00038 -1.71166 D13 0.61880 0.00000 0.00000 -0.00043 -0.00043 0.61837 D14 -2.95140 0.00000 0.00000 0.00077 0.00077 -2.95063 D15 -1.13655 0.00000 0.00000 0.00029 0.00029 -1.13626 D16 -1.23885 0.00000 0.00000 0.00031 0.00031 -1.23855 D17 -2.71450 0.00000 0.00000 -0.00011 -0.00011 -2.71461 D18 -0.00151 0.00000 0.00000 0.00109 0.00109 -0.00043 D19 1.81334 0.00000 0.00000 0.00060 0.00060 1.81394 D20 1.71103 0.00000 0.00000 0.00062 0.00062 1.71165 D21 -0.58831 0.00000 0.00000 -0.00012 -0.00012 -0.58843 D22 1.51586 0.00000 0.00000 -0.00029 -0.00029 1.51558 D23 -2.76268 0.00000 0.00000 -0.00040 -0.00040 -2.76309 D24 2.96298 0.00000 0.00000 -0.00129 -0.00129 2.96169 D25 -1.21603 0.00000 0.00000 -0.00146 -0.00146 -1.21749 D26 0.78861 0.00000 0.00000 -0.00157 -0.00157 0.78703 D27 1.18993 0.00000 0.00000 -0.00108 -0.00108 1.18885 D28 -2.98909 0.00000 0.00000 -0.00125 -0.00125 -2.99033 D29 -0.98445 0.00000 0.00000 -0.00137 -0.00137 -0.98582 D30 1.63128 -0.00001 0.00000 -0.00127 -0.00127 1.63001 D31 -2.54773 0.00000 0.00000 -0.00144 -0.00144 -2.54917 D32 -0.54309 -0.00001 0.00000 -0.00156 -0.00156 -0.54465 D33 0.99922 0.00000 0.00000 0.00011 0.00011 0.99933 D34 -1.00674 0.00000 0.00000 0.00020 0.00020 -1.00654 D35 -1.11702 0.00000 0.00000 0.00023 0.00023 -1.11679 D36 -3.12298 0.00000 0.00000 0.00032 0.00032 -3.12265 D37 3.12879 0.00000 0.00000 0.00016 0.00016 3.12894 D38 1.12283 0.00000 0.00000 0.00025 0.00025 1.12307 D39 2.43978 0.00000 0.00000 0.00039 0.00039 2.44017 D40 0.28289 0.00000 0.00000 0.00066 0.00066 0.28356 D41 -1.75820 0.00000 0.00000 0.00052 0.00052 -1.75768 D42 -0.00015 0.00000 0.00000 0.00015 0.00015 0.00000 D43 2.08822 0.00000 0.00000 0.00009 0.00009 2.08831 D44 -2.18123 0.00000 0.00000 0.00012 0.00012 -2.18110 D45 -2.08861 0.00000 0.00000 0.00031 0.00031 -2.08830 D46 -0.00024 0.00000 0.00000 0.00025 0.00025 0.00000 D47 2.01350 0.00000 0.00000 0.00028 0.00028 2.01377 D48 2.18069 0.00000 0.00000 0.00042 0.00042 2.18111 D49 -2.01412 0.00000 0.00000 0.00036 0.00036 -2.01377 D50 -0.00038 0.00000 0.00000 0.00039 0.00039 0.00000 D51 0.55421 0.00001 0.00000 0.00143 0.00143 0.55565 D52 -1.64362 0.00000 0.00000 0.00121 0.00121 -1.64241 D53 2.58372 0.00000 0.00000 0.00133 0.00133 2.58504 D54 0.58821 0.00000 0.00000 0.00021 0.00021 0.58842 D55 -2.96049 0.00000 0.00000 -0.00121 -0.00121 -2.96169 D56 -1.18788 0.00000 0.00000 -0.00097 -0.00097 -1.18885 D57 -1.62895 0.00000 0.00000 -0.00106 -0.00106 -1.63001 D58 -1.51585 0.00000 0.00000 0.00026 0.00026 -1.51559 D59 1.21864 0.00000 0.00000 -0.00115 -0.00115 1.21749 D60 2.99125 0.00000 0.00000 -0.00092 -0.00092 2.99033 D61 2.55017 0.00000 0.00000 -0.00101 -0.00101 2.54917 D62 2.76285 0.00000 0.00000 0.00023 0.00023 2.76308 D63 -0.78584 0.00000 0.00000 -0.00119 -0.00119 -0.78703 D64 0.98677 0.00000 0.00000 -0.00095 -0.00095 0.98582 D65 0.54569 0.00000 0.00000 -0.00104 -0.00104 0.54465 D66 -0.99945 0.00000 0.00000 0.00012 0.00012 -0.99933 D67 1.00637 0.00000 0.00000 0.00017 0.00017 1.00653 D68 1.11662 0.00000 0.00000 0.00016 0.00016 1.11678 D69 3.12244 0.00001 0.00000 0.00021 0.00021 3.12265 D70 -3.12910 0.00000 0.00000 0.00015 0.00015 -3.12894 D71 -1.12328 0.00000 0.00000 0.00021 0.00021 -1.12307 D72 -0.39324 0.00000 0.00000 -0.00091 -0.00091 -0.39415 D73 0.44116 0.00000 0.00000 -0.00068 -0.00068 0.44048 D74 1.88985 0.00000 0.00000 -0.00089 -0.00089 1.88896 D75 -2.17470 0.00000 0.00000 -0.00081 -0.00081 -2.17551 D76 -0.15185 0.00000 0.00000 -0.00081 -0.00081 -0.15266 D77 -1.88920 0.00000 0.00000 0.00024 0.00024 -1.88896 D78 2.17521 0.00000 0.00000 0.00031 0.00031 2.17551 D79 0.15237 0.00000 0.00000 0.00030 0.00030 0.15266 D80 0.00013 0.00000 0.00000 -0.00013 -0.00013 0.00000 D81 1.80576 0.00000 0.00000 0.00189 0.00189 1.80765 D82 -1.91953 0.00000 0.00000 -0.00049 -0.00049 -1.92002 D83 -1.80847 0.00000 0.00000 0.00081 0.00081 -1.80765 D84 -0.00284 0.00000 0.00000 0.00283 0.00283 -0.00001 D85 2.55506 0.00000 0.00000 0.00045 0.00045 2.55551 D86 1.92052 0.00000 0.00000 -0.00050 -0.00050 1.92002 D87 -2.55703 0.00000 0.00000 0.00152 0.00152 -2.55552 D88 0.00087 0.00000 0.00000 -0.00086 -0.00086 0.00000 D89 1.22450 0.00000 0.00000 -0.00048 -0.00048 1.22403 D90 -2.51479 0.00000 0.00000 0.00087 0.00087 -2.51392 D91 1.89209 0.00000 0.00000 -0.00019 -0.00019 1.89190 D92 -0.09685 0.00000 0.00000 0.00034 0.00034 -0.09651 D93 -2.77760 -0.00001 0.00000 -0.00077 -0.00077 -2.77837 D94 -1.89241 0.00000 0.00000 0.00051 0.00051 -1.89190 D95 0.09547 0.00000 0.00000 0.00104 0.00104 0.09651 D96 2.77928 0.00000 0.00000 -0.00090 -0.00090 2.77838 Item Value Threshold Converged? 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Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 12:27:39 2018.