Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7076. 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 16-Nov-2017 ****************************************** %chk=H:\y3com\exercise (2)\E2exoTSPM6.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 -2.02087 -0.72115 -0.69594 C -1.12078 -1.36218 0.11795 C -1.13394 1.36222 0.10669 C -2.027 0.70604 -0.70191 H -2.59223 -1.25453 -1.44895 H -2.60332 1.22792 -1.45936 C 0.64006 -0.69576 -0.99704 H 0.32182 -1.44466 -1.69505 C 0.63914 0.68509 -1.00583 H 0.31208 1.42644 -1.70728 H -0.96626 2.43513 0.00866 H -0.94588 -2.43511 0.03124 C -0.6953 0.77784 1.42388 H 0.30431 1.17045 1.69939 H -1.39067 1.15157 2.20514 C -0.69245 -0.76242 1.43193 H 0.30645 -1.14869 1.71857 H -1.39197 -1.13052 2.21219 O 1.69992 -1.16387 -0.18852 O 1.69624 1.16589 -0.20247 C 2.37829 0.00524 0.34582 H 2.26217 0.0114 1.437 H 3.41136 0.00485 -0.02683 Add virtual bond connecting atoms C7 and C2 Dist= 4.13D+00. Add virtual bond connecting atoms H8 and C2 Dist= 4.38D+00. Add virtual bond connecting atoms C9 and C3 Dist= 4.16D+00. Add virtual bond connecting atoms H10 and C3 Dist= 4.39D+00. Add virtual bond connecting atoms H22 and H14 Dist= 4.33D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3724 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4272 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0853 calculate D2E/DX2 analytically ! ! R4 R(2,7) 2.1881 calculate D2E/DX2 analytically ! ! R5 R(2,8) 2.3184 calculate D2E/DX2 analytically ! ! R6 R(2,12) 1.0905 calculate D2E/DX2 analytically ! ! R7 R(2,16) 1.5066 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.3719 calculate D2E/DX2 analytically ! ! R9 R(3,9) 2.2 calculate D2E/DX2 analytically ! ! R10 R(3,10) 2.3207 calculate D2E/DX2 analytically ! ! R11 R(3,11) 1.0903 calculate D2E/DX2 analytically ! ! R12 R(3,13) 1.5063 calculate D2E/DX2 analytically ! ! R13 R(4,6) 1.0855 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.0721 calculate D2E/DX2 analytically ! ! R15 R(7,9) 1.3809 calculate D2E/DX2 analytically ! ! R16 R(7,19) 1.4128 calculate D2E/DX2 analytically ! ! R17 R(9,10) 1.0717 calculate D2E/DX2 analytically ! ! R18 R(9,20) 1.4121 calculate D2E/DX2 analytically ! ! R19 R(13,14) 1.1087 calculate D2E/DX2 analytically ! ! R20 R(13,15) 1.1107 calculate D2E/DX2 analytically ! ! R21 R(13,16) 1.5403 calculate D2E/DX2 analytically ! ! R22 R(14,22) 2.2903 calculate D2E/DX2 analytically ! ! R23 R(16,17) 1.1087 calculate D2E/DX2 analytically ! ! R24 R(16,18) 1.1107 calculate D2E/DX2 analytically ! ! R25 R(19,21) 1.4534 calculate D2E/DX2 analytically ! ! R26 R(20,21) 1.4536 calculate D2E/DX2 analytically ! ! R27 R(21,22) 1.0974 calculate D2E/DX2 analytically ! ! R28 R(21,23) 1.0982 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.189 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 121.8139 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 119.0954 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 94.7799 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 87.7621 calculate D2E/DX2 analytically ! ! A6 A(1,2,12) 121.17 calculate D2E/DX2 analytically ! ! A7 A(1,2,16) 121.1812 calculate D2E/DX2 analytically ! ! A8 A(7,2,12) 97.4733 calculate D2E/DX2 analytically ! ! A9 A(7,2,16) 95.4162 calculate D2E/DX2 analytically ! ! A10 A(8,2,12) 78.6399 calculate D2E/DX2 analytically ! ! A11 A(8,2,16) 121.2855 calculate D2E/DX2 analytically ! ! A12 A(12,2,16) 114.5455 calculate D2E/DX2 analytically ! ! A13 A(4,3,9) 94.5528 calculate D2E/DX2 analytically ! ! A14 A(4,3,10) 87.6011 calculate D2E/DX2 analytically ! ! A15 A(4,3,11) 121.184 calculate D2E/DX2 analytically ! ! A16 A(4,3,13) 121.2941 calculate D2E/DX2 analytically ! ! A17 A(9,3,11) 97.6694 calculate D2E/DX2 analytically ! ! A18 A(9,3,13) 95.0543 calculate D2E/DX2 analytically ! ! A19 A(10,3,11) 78.8529 calculate D2E/DX2 analytically ! ! A20 A(10,3,13) 120.8513 calculate D2E/DX2 analytically ! ! A21 A(11,3,13) 114.5568 calculate D2E/DX2 analytically ! ! A22 A(1,4,3) 118.232 calculate D2E/DX2 analytically ! ! A23 A(1,4,6) 119.0766 calculate D2E/DX2 analytically ! ! A24 A(3,4,6) 121.8018 calculate D2E/DX2 analytically ! ! A25 A(2,7,9) 107.8944 calculate D2E/DX2 analytically ! ! A26 A(2,7,19) 102.1905 calculate D2E/DX2 analytically ! ! A27 A(8,7,9) 133.9632 calculate D2E/DX2 analytically ! ! A28 A(8,7,19) 111.3357 calculate D2E/DX2 analytically ! ! A29 A(9,7,19) 109.6 calculate D2E/DX2 analytically ! ! A30 A(3,9,7) 107.7642 calculate D2E/DX2 analytically ! ! A31 A(3,9,20) 102.1718 calculate D2E/DX2 analytically ! ! A32 A(7,9,10) 134.1138 calculate D2E/DX2 analytically ! ! A33 A(7,9,20) 109.6556 calculate D2E/DX2 analytically ! ! A34 A(10,9,20) 111.4246 calculate D2E/DX2 analytically ! ! A35 A(3,13,14) 110.0266 calculate D2E/DX2 analytically ! ! A36 A(3,13,15) 107.5922 calculate D2E/DX2 analytically ! ! A37 A(3,13,16) 113.1456 calculate D2E/DX2 analytically ! ! A38 A(14,13,15) 105.6948 calculate D2E/DX2 analytically ! ! A39 A(14,13,16) 110.5573 calculate D2E/DX2 analytically ! ! A40 A(15,13,16) 109.5102 calculate D2E/DX2 analytically ! ! A41 A(13,14,22) 124.2665 calculate D2E/DX2 analytically ! ! A42 A(2,16,13) 113.1418 calculate D2E/DX2 analytically ! ! A43 A(2,16,17) 110.0564 calculate D2E/DX2 analytically ! ! A44 A(2,16,18) 107.5601 calculate D2E/DX2 analytically ! ! A45 A(13,16,17) 110.5742 calculate D2E/DX2 analytically ! ! A46 A(13,16,18) 109.507 calculate D2E/DX2 analytically ! ! A47 A(17,16,18) 105.6852 calculate D2E/DX2 analytically ! ! A48 A(7,19,21) 107.0978 calculate D2E/DX2 analytically ! ! A49 A(9,20,21) 107.096 calculate D2E/DX2 analytically ! ! A50 A(19,21,20) 106.535 calculate D2E/DX2 analytically ! ! A51 A(19,21,22) 108.7045 calculate D2E/DX2 analytically ! ! A52 A(19,21,23) 108.3011 calculate D2E/DX2 analytically ! ! A53 A(20,21,22) 108.7198 calculate D2E/DX2 analytically ! ! A54 A(20,21,23) 108.2806 calculate D2E/DX2 analytically ! ! A55 A(22,21,23) 115.9094 calculate D2E/DX2 analytically ! ! A56 A(14,22,21) 101.9593 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -67.0424 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,8) -93.4777 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,12) -168.762 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,16) 32.241 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,7) 101.9854 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,8) 75.5502 calculate D2E/DX2 analytically ! ! D7 D(5,1,2,12) 0.2659 calculate D2E/DX2 analytically ! ! D8 D(5,1,2,16) -158.7311 calculate D2E/DX2 analytically ! ! D9 D(2,1,4,3) -0.0508 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,6) 169.3523 calculate D2E/DX2 analytically ! ! D11 D(5,1,4,3) -169.3842 calculate D2E/DX2 analytically ! ! D12 D(5,1,4,6) 0.0189 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,9) 58.4008 calculate D2E/DX2 analytically ! ! D14 D(1,2,7,19) 173.8931 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) -179.2686 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,19) -63.7763 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,9) -63.592 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,19) 51.9003 calculate D2E/DX2 analytically ! ! D19 D(1,2,16,13) -30.9228 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,17) -155.178 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,18) 90.1511 calculate D2E/DX2 analytically ! ! D22 D(7,2,16,13) 68.0064 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,17) -56.2488 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,18) -170.9197 calculate D2E/DX2 analytically ! ! D25 D(8,2,16,13) 77.3977 calculate D2E/DX2 analytically ! ! D26 D(8,2,16,17) -46.8575 calculate D2E/DX2 analytically ! ! D27 D(8,2,16,18) -161.5284 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,13) 168.7799 calculate D2E/DX2 analytically ! ! D29 D(12,2,16,17) 44.5247 calculate D2E/DX2 analytically ! ! D30 D(12,2,16,18) -70.1462 calculate D2E/DX2 analytically ! ! D31 D(9,3,4,1) 66.7505 calculate D2E/DX2 analytically ! ! D32 D(9,3,4,6) -102.3486 calculate D2E/DX2 analytically ! ! D33 D(10,3,4,1) 93.1299 calculate D2E/DX2 analytically ! ! D34 D(10,3,4,6) -75.9692 calculate D2E/DX2 analytically ! ! D35 D(11,3,4,1) 168.5615 calculate D2E/DX2 analytically ! ! D36 D(11,3,4,6) -0.5376 calculate D2E/DX2 analytically ! ! D37 D(13,3,4,1) -31.9825 calculate D2E/DX2 analytically ! ! D38 D(13,3,4,6) 158.9183 calculate D2E/DX2 analytically ! ! D39 D(4,3,9,7) -58.3352 calculate D2E/DX2 analytically ! ! D40 D(4,3,9,20) -173.8302 calculate D2E/DX2 analytically ! ! D41 D(11,3,9,7) 179.3319 calculate D2E/DX2 analytically ! ! D42 D(11,3,9,20) 63.8369 calculate D2E/DX2 analytically ! ! D43 D(13,3,9,7) 63.6805 calculate D2E/DX2 analytically ! ! D44 D(13,3,9,20) -51.8144 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,14) 154.5421 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,15) -90.7735 calculate D2E/DX2 analytically ! ! D47 D(4,3,13,16) 30.3289 calculate D2E/DX2 analytically ! ! D48 D(9,3,13,14) 56.088 calculate D2E/DX2 analytically ! ! D49 D(9,3,13,15) 170.7724 calculate D2E/DX2 analytically ! ! D50 D(9,3,13,16) -68.1252 calculate D2E/DX2 analytically ! ! D51 D(10,3,13,14) 46.7211 calculate D2E/DX2 analytically ! ! D52 D(10,3,13,15) 161.4056 calculate D2E/DX2 analytically ! ! D53 D(10,3,13,16) -77.492 calculate D2E/DX2 analytically ! ! D54 D(11,3,13,14) -44.7314 calculate D2E/DX2 analytically ! ! D55 D(11,3,13,15) 69.953 calculate D2E/DX2 analytically ! ! D56 D(11,3,13,16) -168.9445 calculate D2E/DX2 analytically ! ! D57 D(2,7,9,3) -0.0248 calculate D2E/DX2 analytically ! ! D58 D(2,7,9,10) -97.1237 calculate D2E/DX2 analytically ! ! D59 D(2,7,9,20) 110.4337 calculate D2E/DX2 analytically ! ! D60 D(8,7,9,3) 97.8153 calculate D2E/DX2 analytically ! ! D61 D(8,7,9,10) 0.7165 calculate D2E/DX2 analytically ! ! D62 D(8,7,9,20) -151.7262 calculate D2E/DX2 analytically ! ! D63 D(19,7,9,3) -110.5439 calculate D2E/DX2 analytically ! ! D64 D(19,7,9,10) 152.3572 calculate D2E/DX2 analytically ! ! D65 D(19,7,9,20) -0.0854 calculate D2E/DX2 analytically ! ! D66 D(2,7,19,21) -113.408 calculate D2E/DX2 analytically ! ! D67 D(8,7,19,21) 159.3013 calculate D2E/DX2 analytically ! ! D68 D(9,7,19,21) 0.8353 calculate D2E/DX2 analytically ! ! D69 D(3,9,20,21) 113.4086 calculate D2E/DX2 analytically ! ! D70 D(7,9,20,21) -0.7 calculate D2E/DX2 analytically ! ! D71 D(10,9,20,21) -159.7956 calculate D2E/DX2 analytically ! ! D72 D(3,13,14,22) -101.3099 calculate D2E/DX2 analytically ! ! D73 D(15,13,14,22) 142.8049 calculate D2E/DX2 analytically ! ! D74 D(16,13,14,22) 24.3882 calculate D2E/DX2 analytically ! ! D75 D(3,13,16,2) 0.3576 calculate D2E/DX2 analytically ! ! D76 D(3,13,16,17) 124.3299 calculate D2E/DX2 analytically ! ! D77 D(3,13,16,18) -119.6091 calculate D2E/DX2 analytically ! ! D78 D(14,13,16,2) -123.5654 calculate D2E/DX2 analytically ! ! D79 D(14,13,16,17) 0.4069 calculate D2E/DX2 analytically ! ! D80 D(14,13,16,18) 116.4679 calculate D2E/DX2 analytically ! ! D81 D(15,13,16,2) 120.3698 calculate D2E/DX2 analytically ! ! D82 D(15,13,16,17) -115.658 calculate D2E/DX2 analytically ! ! D83 D(15,13,16,18) 0.4031 calculate D2E/DX2 analytically ! ! D84 D(13,14,22,21) 70.4649 calculate D2E/DX2 analytically ! ! D85 D(7,19,21,20) -1.234 calculate D2E/DX2 analytically ! ! D86 D(7,19,21,22) 115.7644 calculate D2E/DX2 analytically ! ! D87 D(7,19,21,23) -117.5182 calculate D2E/DX2 analytically ! ! D88 D(9,20,21,19) 1.1841 calculate D2E/DX2 analytically ! ! D89 D(9,20,21,22) -115.8041 calculate D2E/DX2 analytically ! ! D90 D(9,20,21,23) 117.482 calculate D2E/DX2 analytically ! ! D91 D(19,21,22,14) -88.9951 calculate D2E/DX2 analytically ! ! D92 D(20,21,22,14) 26.5983 calculate D2E/DX2 analytically ! ! D93 D(23,21,22,14) 148.7941 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 -2.020867 -0.721147 -0.695943 2 6 0 -1.120783 -1.362183 0.117945 3 6 0 -1.133937 1.362223 0.106692 4 6 0 -2.027003 0.706044 -0.701913 5 1 0 -2.592232 -1.254529 -1.448952 6 1 0 -2.603320 1.227918 -1.459364 7 6 0 0.640058 -0.695763 -0.997041 8 1 0 0.321816 -1.444660 -1.695051 9 6 0 0.639140 0.685090 -1.005826 10 1 0 0.312081 1.426441 -1.707279 11 1 0 -0.966255 2.435133 0.008664 12 1 0 -0.945879 -2.435112 0.031237 13 6 0 -0.695300 0.777836 1.423880 14 1 0 0.304309 1.170452 1.699388 15 1 0 -1.390666 1.151574 2.205137 16 6 0 -0.692453 -0.762421 1.431932 17 1 0 0.306447 -1.148693 1.718565 18 1 0 -1.391967 -1.130523 2.212190 19 8 0 1.699919 -1.163865 -0.188521 20 8 0 1.696241 1.165894 -0.202472 21 6 0 2.378287 0.005241 0.345815 22 1 0 2.262165 0.011398 1.437004 23 1 0 3.411363 0.004852 -0.026834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372404 0.000000 3 C 2.402353 2.724461 0.000000 4 C 1.427217 2.402283 1.371853 0.000000 5 H 1.085346 2.152189 3.375506 2.172878 0.000000 6 H 2.172767 3.375566 2.151663 1.085461 2.482494 7 C 2.678027 2.188120 2.932676 3.027437 3.311215 8 H 2.647612 2.318372 3.639243 3.335986 2.930596 9 C 3.024759 2.924298 2.200002 2.683490 3.794766 10 H 3.328300 3.627805 2.320686 2.645949 3.960981 11 H 3.401585 3.802030 1.090350 2.149385 4.287429 12 H 2.149899 1.090544 3.802737 3.401940 2.509026 13 C 2.915086 2.542869 1.506285 2.509499 3.997752 14 H 3.836952 3.308487 2.154532 3.378896 4.917573 15 H 3.510057 3.278442 2.124560 3.009047 4.537120 16 C 2.508832 1.506567 2.542692 2.913882 3.485803 17 H 3.380686 2.155121 3.313237 3.839759 4.294963 18 H 3.003388 2.124399 3.273146 3.502606 3.854864 19 O 3.781233 2.844224 3.807757 4.201200 4.474312 20 O 4.197777 3.798614 2.853776 3.784633 5.079681 21 C 4.578805 3.763677 3.772837 4.582078 5.432704 22 H 4.840501 3.882136 3.889469 4.842981 5.787615 23 H 5.521223 4.736042 4.745528 5.524783 6.296953 6 7 8 9 10 6 H 0.000000 7 C 3.799183 0.000000 8 H 3.969212 1.072074 0.000000 9 C 3.318721 1.380881 2.260876 0.000000 10 H 2.932650 2.261804 2.871144 1.071730 0.000000 11 H 2.508477 3.659808 4.428833 2.582467 2.365600 12 H 4.287982 2.568635 2.359686 3.650130 4.417747 13 C 3.486576 3.132975 3.962543 2.773590 3.352560 14 H 4.293637 3.296394 4.285013 2.768731 3.416280 15 H 3.860690 4.217871 4.988436 3.827271 4.275734 16 C 3.996555 2.771270 3.357412 3.132266 3.956621 17 H 4.920798 2.773258 3.426457 3.300871 4.285762 18 H 4.528789 3.823258 4.278115 4.216334 4.980370 19 O 5.084637 1.412844 2.060982 2.282953 3.307931 20 O 4.479939 2.283118 3.306332 1.412095 2.061123 21 C 5.437832 2.305669 3.239818 2.305160 3.241020 22 H 5.791529 3.009299 3.961670 3.009234 3.961274 23 H 6.302733 3.018658 3.798596 3.017676 3.801363 11 12 13 14 15 11 H 0.000000 12 H 4.870340 0.000000 13 C 2.196107 3.510738 0.000000 14 H 2.464203 4.164828 1.108725 0.000000 15 H 2.579175 4.217581 1.110665 1.768920 0.000000 16 C 3.510699 2.196376 1.540281 2.191133 2.179157 17 H 4.169813 2.463792 2.191312 2.319225 2.899685 18 H 4.213153 2.580214 2.179131 2.904273 2.282108 19 O 4.483319 2.943571 3.479528 3.310735 4.543410 20 O 2.957098 4.472434 2.918061 2.356813 3.914816 21 C 4.147771 4.135742 3.347546 2.737017 4.356164 22 H 4.282212 4.272369 3.055192 2.290295 3.902974 23 H 5.007101 4.994232 4.423433 3.740622 5.418131 16 17 18 19 20 16 C 0.000000 17 H 1.108677 0.000000 18 H 1.110685 1.768787 0.000000 19 O 2.917271 2.361985 3.914624 0.000000 20 O 3.477863 3.313491 4.543253 2.329804 0.000000 21 C 3.346401 2.740169 4.357537 1.453447 1.453589 22 H 3.054274 2.291271 3.906095 2.083194 2.083510 23 H 4.422444 3.744007 5.419805 2.078721 2.078584 21 22 23 21 C 0.000000 22 H 1.097368 0.000000 23 H 1.098232 1.861054 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 2.020867 0.721147 -0.695943 2 6 0 1.120783 1.362183 0.117945 3 6 0 1.133937 -1.362223 0.106692 4 6 0 2.027003 -0.706044 -0.701913 5 1 0 2.592232 1.254529 -1.448952 6 1 0 2.603320 -1.227918 -1.459364 7 6 0 -0.640058 0.695763 -0.997041 8 1 0 -0.321816 1.444660 -1.695051 9 6 0 -0.639140 -0.685090 -1.005826 10 1 0 -0.312081 -1.426441 -1.707279 11 1 0 0.966255 -2.435133 0.008664 12 1 0 0.945879 2.435112 0.031237 13 6 0 0.695300 -0.777836 1.423880 14 1 0 -0.304309 -1.170452 1.699388 15 1 0 1.390666 -1.151574 2.205137 16 6 0 0.692453 0.762421 1.431932 17 1 0 -0.306447 1.148693 1.718565 18 1 0 1.391967 1.130523 2.212190 19 8 0 -1.699919 1.163865 -0.188521 20 8 0 -1.696241 -1.165894 -0.202472 21 6 0 -2.378287 -0.005241 0.345815 22 1 0 -2.262165 -0.011398 1.437004 23 1 0 -3.411363 -0.004852 -0.026834 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9010767 1.0929376 1.0161508 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 3.818885182069 1.362770010173 -1.315141835417 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 2.117973049352 2.574152665427 0.222883587425 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 2.142829980435 -2.574228551905 0.201618499252 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 3.830480265828 -1.334230120332 -1.326423500430 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 4.898608657057 2.370715803972 -2.738122621015 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 4.919561460706 -2.320429167574 -2.757798449511 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 19 - 22 -1.209534332985 1.314801716217 -1.884134594577 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 23 - 23 -0.608143964285 2.730011886459 -3.203182332592 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C9 Shell 9 SP 6 bf 24 - 27 -1.207799831233 -1.294632283734 -1.900735838654 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H10 Shell 10 S 6 bf 28 - 28 -0.589748035198 -2.695582705276 -3.226289903745 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 29 - 29 1.825956715690 -4.601734584737 0.016372425897 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 30 - 30 1.787452597140 4.601694669256 0.059029213895 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C13 Shell 13 SP 6 bf 31 - 34 1.313926291612 -1.469897081524 2.690743084775 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H14 Shell 14 S 6 bf 35 - 35 -0.575061034225 -2.211833603747 3.211377752194 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 36 - 36 2.627977521511 -2.176159681350 4.167104854175 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C16 Shell 16 SP 6 bf 37 - 40 1.308546538954 1.440766823286 2.705959159597 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H17 Shell 17 S 6 bf 41 - 41 -0.579100820542 2.170715309117 3.247617030245 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H18 Shell 18 S 6 bf 42 - 42 2.630436496206 2.136378657079 4.180433092590 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 O19 Shell 19 SP 6 bf 43 - 46 -3.212381271454 2.199386503282 -0.356253221616 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 O20 Shell 20 SP 6 bf 47 - 50 -3.205431308944 -2.203219963054 -0.382616790896 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 C21 Shell 21 SP 6 bf 51 - 54 -4.494311234688 -0.009903525942 0.653495481326 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 H22 Shell 22 S 6 bf 55 - 55 -4.274872457874 -0.021538592182 2.715543850543 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H23 Shell 23 S 6 bf 56 - 56 -6.446541949069 -0.009168222843 -0.050709072368 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.2038947355 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.742901923223E-02 A.U. after 16 cycles NFock= 15 Conv=0.30D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.11D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.03D-03 Max=3.11D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.48D-04 Max=8.42D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.53D-04 Max=2.42D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.30D-05 Max=4.60D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=7.85D-06 Max=8.63D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.57D-06 Max=1.77D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 66 RMS=3.61D-07 Max=4.72D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 42 RMS=8.39D-08 Max=1.18D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.38D-08 Max=1.12D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.02D-09 Max=1.54D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17246 -1.08443 -1.06295 -0.97329 -0.94800 Alpha occ. eigenvalues -- -0.94730 -0.87400 -0.80665 -0.78721 -0.76319 Alpha occ. eigenvalues -- -0.65837 -0.64667 -0.62564 -0.59790 -0.57416 Alpha occ. eigenvalues -- -0.57105 -0.55776 -0.52654 -0.50655 -0.50189 Alpha occ. eigenvalues -- -0.48998 -0.48876 -0.47546 -0.46299 -0.43242 Alpha occ. eigenvalues -- -0.42532 -0.42229 -0.39419 -0.31096 -0.30349 Alpha virt. eigenvalues -- 0.01555 0.01705 0.05815 0.07796 0.08474 Alpha virt. eigenvalues -- 0.10766 0.15041 0.15315 0.15873 0.16892 Alpha virt. eigenvalues -- 0.17715 0.17783 0.18349 0.18448 0.19828 Alpha virt. eigenvalues -- 0.20423 0.20828 0.20864 0.21605 0.21751 Alpha virt. eigenvalues -- 0.22338 0.23071 0.23410 0.23763 0.23976 Alpha virt. eigenvalues -- 0.24094 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17246 -1.08443 -1.06295 -0.97329 -0.94800 1 1 C 1S 0.04973 0.35121 0.01515 0.11880 -0.17495 2 1PX -0.02387 -0.09051 -0.00926 -0.01516 0.08156 3 1PY -0.00807 -0.05778 0.01227 -0.02283 -0.18310 4 1PZ 0.01351 0.07661 0.00414 -0.03705 -0.07067 5 2 C 1S 0.07411 0.35350 0.04504 -0.01673 -0.43944 6 1PX -0.01745 0.03591 -0.01426 0.01716 -0.01116 7 1PY -0.02518 -0.10925 0.00270 0.00577 -0.02077 8 1PZ 0.00044 0.00243 -0.00303 -0.12478 -0.02071 9 3 C 1S 0.07354 0.35261 -0.04708 -0.02347 0.45843 10 1PX -0.01735 0.03486 0.01360 0.01762 0.05525 11 1PY 0.02503 0.10965 0.00185 -0.00430 -0.00889 12 1PZ 0.00075 0.00334 0.00293 -0.12425 -0.03141 13 4 C 1S 0.04962 0.35101 -0.01775 0.11550 0.30889 14 1PX -0.02381 -0.09076 0.00965 -0.01402 -0.07804 15 1PY 0.00783 0.05651 0.01188 0.02535 -0.15445 16 1PZ 0.01355 0.07703 -0.00457 -0.03770 0.06166 17 5 H 1S 0.01268 0.10540 0.00645 0.05804 -0.07941 18 6 H 1S 0.01263 0.10530 -0.00725 0.05659 0.13714 19 7 C 1S 0.29644 0.08063 0.15756 0.38073 -0.10887 20 1PX -0.12961 0.09657 -0.11380 0.00880 -0.04663 21 1PY -0.07341 -0.01682 0.11314 -0.08662 -0.04971 22 1PZ 0.10568 -0.00848 0.08591 -0.04955 0.00076 23 8 H 1S 0.07246 0.05527 0.06676 0.16567 -0.08439 24 9 C 1S 0.29686 0.07885 -0.15698 0.37976 0.04417 25 1PX -0.13018 0.09701 0.11271 0.00816 0.05002 26 1PY 0.07154 0.01834 0.11502 0.08794 -0.06306 27 1PZ 0.10708 -0.00910 -0.08462 -0.04816 -0.00180 28 10 H 1S 0.07243 0.05476 -0.06678 0.16457 0.06188 29 11 H 1S 0.02656 0.11306 -0.02601 -0.00281 0.21384 30 12 H 1S 0.02686 0.11351 0.02559 0.00045 -0.21249 31 13 C 1S 0.08002 0.32313 -0.02673 -0.29556 0.17286 32 1PX -0.01130 0.03694 0.00446 0.00420 0.03598 33 1PY 0.01294 0.04975 0.01513 -0.05245 -0.14330 34 1PZ -0.02323 -0.07847 0.01089 -0.03539 -0.08547 35 14 H 1S 0.04761 0.11244 -0.02179 -0.13682 0.07622 36 15 H 1S 0.02474 0.12521 -0.00969 -0.13583 0.08293 37 16 C 1S 0.08011 0.32358 0.02445 -0.29262 -0.27777 38 1PX -0.01128 0.03696 -0.00489 0.00433 -0.02363 39 1PY -0.01268 -0.04850 0.01564 0.05461 -0.12540 40 1PZ -0.02348 -0.07927 -0.01031 -0.03600 0.06833 41 17 H 1S 0.04745 0.11260 0.02096 -0.13561 -0.12616 42 18 H 1S 0.02478 0.12557 0.00875 -0.13443 -0.12937 43 19 O 1S 0.46832 -0.14423 0.62495 -0.06161 0.10019 44 1PX 0.05617 0.03689 0.05284 0.17072 -0.07442 45 1PY -0.21092 0.05205 -0.08896 0.04905 -0.02981 46 1PZ -0.03654 -0.00482 -0.03736 -0.15792 0.03599 47 20 O 1S 0.47011 -0.14846 -0.62313 -0.06025 -0.08096 48 1PX 0.05573 0.03644 -0.05289 0.17032 0.03018 49 1PY 0.21181 -0.05245 -0.08835 -0.04627 -0.01376 50 1PZ -0.03427 -0.00503 0.03653 -0.15837 -0.00813 51 21 C 1S 0.32936 -0.12047 0.00123 -0.35775 0.04315 52 1PX 0.15344 -0.02430 -0.00007 0.02304 -0.00502 53 1PY 0.00064 0.00049 0.24942 -0.00012 0.06516 54 1PZ -0.11554 0.03999 0.00119 -0.04300 -0.00027 55 22 H 1S 0.10641 -0.02900 0.00042 -0.18494 0.01685 56 23 H 1S 0.10075 -0.04785 0.00043 -0.15997 0.02130 6 7 8 9 10 O O O O O Eigenvalues -- -0.94730 -0.87400 -0.80665 -0.78721 -0.76319 1 1 C 1S 0.42406 -0.07174 -0.01116 0.29539 -0.20280 2 1PX -0.00687 -0.02083 0.00951 -0.01753 -0.17237 3 1PY -0.05694 0.01272 -0.00841 0.19178 0.22601 4 1PZ -0.00989 -0.01260 0.02827 -0.01046 0.15641 5 2 C 1S 0.13175 -0.03026 0.05967 0.05852 0.35980 6 1PX 0.13365 -0.03675 0.01889 0.17801 -0.03155 7 1PY -0.02870 -0.00029 -0.00512 -0.01001 0.14211 8 1PZ -0.14678 -0.01395 0.10981 -0.24110 -0.01064 9 3 C 1S -0.02195 -0.02901 -0.06384 -0.06007 0.35918 10 1PX 0.12204 -0.03651 -0.01736 -0.17810 -0.03145 11 1PY 0.03632 -0.00027 -0.00199 -0.01279 -0.14227 12 1PZ -0.14526 -0.01301 -0.10913 0.24093 -0.01220 13 4 C 1S 0.34151 -0.07144 0.01339 -0.29358 -0.20358 14 1PX 0.01969 -0.02073 -0.00791 0.01644 -0.17049 15 1PY 0.11480 -0.01305 -0.00566 0.19340 -0.22833 16 1PZ -0.03183 -0.01241 -0.02932 0.01107 0.15432 17 5 H 1S 0.18342 -0.03140 -0.01572 0.18740 -0.14613 18 6 H 1S 0.14650 -0.03130 0.01688 -0.18635 -0.14661 19 7 C 1S -0.18926 0.25098 -0.33416 -0.09710 -0.03699 20 1PX 0.02139 0.11510 0.02107 0.02024 0.05820 21 1PY 0.05261 -0.21684 -0.23488 -0.06712 0.07733 22 1PZ 0.00152 -0.11189 0.03052 -0.01005 0.02128 23 8 H 1S -0.05947 0.09640 -0.25324 -0.05660 0.02462 24 9 C 1S -0.21582 0.25092 0.33534 0.09654 -0.03325 25 1PX 0.00453 0.11487 -0.02005 -0.01946 0.05716 26 1PY -0.03304 0.21853 -0.23366 -0.06798 -0.08008 27 1PZ 0.00135 -0.10904 -0.03324 0.00917 0.01975 28 10 H 1S -0.08468 0.09631 0.25347 0.05670 0.02776 29 11 H 1S -0.03251 -0.01063 -0.01651 -0.01384 0.25232 30 12 H 1S 0.04045 -0.01143 0.01312 0.01257 0.25239 31 13 C 1S -0.33482 -0.02048 -0.16983 0.31943 -0.15129 32 1PX 0.02721 -0.02532 -0.01266 -0.02601 0.04377 33 1PY -0.02995 0.00093 0.09490 -0.17377 -0.15263 34 1PZ -0.03179 0.00002 -0.00582 0.02884 -0.18708 35 14 H 1S -0.15788 0.00907 -0.09038 0.19354 -0.08499 36 15 H 1S -0.14926 -0.01801 -0.10018 0.17786 -0.09985 37 16 C 1S -0.25692 -0.02218 0.17158 -0.31899 -0.15122 38 1PX 0.03724 -0.02543 0.01204 0.02648 0.04261 39 1PY 0.07699 -0.00202 0.09323 -0.17383 0.15477 40 1PZ -0.05763 0.00024 0.00836 -0.03022 -0.18565 41 17 H 1S -0.12297 0.00816 0.09129 -0.19341 -0.08528 42 18 H 1S -0.11231 -0.01897 0.10119 -0.17746 -0.09952 43 19 O 1S 0.03916 -0.37445 0.11026 0.04895 0.03326 44 1PX -0.12806 -0.09870 -0.28309 -0.11848 -0.01755 45 1PY -0.04477 -0.16850 -0.06356 -0.02415 0.03326 46 1PZ 0.08616 0.07245 0.24210 0.06884 0.03117 47 20 O 1S 0.07035 -0.37353 -0.11163 -0.04802 0.03235 48 1PX -0.14637 -0.09937 0.28354 0.11837 -0.01361 49 1PY 0.05072 0.16758 -0.05919 -0.02353 -0.03448 50 1PZ 0.09442 0.07484 -0.24317 -0.06890 0.02705 51 21 C 1S 0.27005 0.44086 0.00036 -0.00015 0.04531 52 1PX -0.03100 -0.10106 -0.00052 -0.00012 -0.02836 53 1PY -0.01130 -0.00105 0.27524 0.10262 0.00180 54 1PZ -0.00057 0.07908 0.00179 0.00065 0.01697 55 22 H 1S 0.10824 0.23567 0.00030 -0.00003 0.02300 56 23 H 1S 0.13292 0.23451 0.00016 -0.00010 0.03405 11 12 13 14 15 O O O O O Eigenvalues -- -0.65837 -0.64667 -0.62564 -0.59790 -0.57416 1 1 C 1S -0.01553 0.02257 -0.03933 -0.23023 0.02129 2 1PX -0.06749 0.04404 -0.19052 -0.12630 0.04400 3 1PY -0.05506 0.02171 -0.19812 -0.12635 -0.06686 4 1PZ 0.14214 -0.13752 0.17407 0.10713 0.03340 5 2 C 1S 0.03798 -0.00979 -0.05363 0.21609 0.00776 6 1PX 0.04304 -0.10435 -0.02445 -0.13848 -0.01212 7 1PY -0.13126 0.09410 -0.30057 0.17655 -0.02831 8 1PZ 0.05005 -0.05753 -0.00902 0.00123 0.06707 9 3 C 1S 0.03823 -0.01190 -0.05520 -0.21575 0.00984 10 1PX 0.04114 -0.10155 -0.02549 0.13712 -0.01306 11 1PY 0.13002 -0.09333 0.30196 0.17777 0.02718 12 1PZ 0.05125 -0.05910 -0.00632 0.00068 0.06730 13 4 C 1S -0.01669 0.02486 -0.03728 0.23031 0.01929 14 1PX -0.06807 0.04505 -0.19150 0.12788 0.04169 15 1PY 0.05389 -0.02148 0.19387 -0.12427 0.06812 16 1PZ 0.14267 -0.13852 0.17522 -0.10795 0.03558 17 5 H 1S -0.11019 0.09309 -0.22666 -0.25223 -0.01118 18 6 H 1S -0.11102 0.09528 -0.22486 0.25232 -0.01399 19 7 C 1S -0.07871 0.00198 0.03909 0.04105 -0.02189 20 1PX -0.08694 0.09672 0.14259 0.10498 -0.24926 21 1PY -0.26945 0.01924 0.08146 0.03210 0.18809 22 1PZ 0.21870 0.16717 -0.02543 -0.06481 0.21060 23 8 H 1S -0.26963 -0.03009 0.08779 0.09514 -0.06821 24 9 C 1S -0.07876 0.00198 0.03892 -0.04223 -0.02233 25 1PX -0.08815 0.09660 0.14411 -0.10733 -0.24893 26 1PY 0.26677 -0.02122 -0.08116 0.03006 -0.19078 27 1PZ 0.22141 0.16635 -0.02730 0.06721 0.20854 28 10 H 1S -0.26950 -0.02892 0.08914 -0.09702 -0.06894 29 11 H 1S -0.07696 0.06813 -0.21639 -0.24496 -0.01429 30 12 H 1S -0.07798 0.06994 -0.21452 0.24491 -0.01561 31 13 C 1S -0.03211 -0.03209 -0.01758 0.16908 -0.00853 32 1PX 0.05666 -0.22640 -0.00418 -0.01069 -0.00877 33 1PY 0.03216 -0.05523 0.14660 -0.06477 -0.01480 34 1PZ -0.12470 -0.00195 -0.15806 0.17416 -0.08702 35 14 H 1S -0.07619 0.15601 -0.05655 0.12839 -0.00680 36 15 H 1S -0.05607 -0.09350 -0.11900 0.17231 -0.04704 37 16 C 1S -0.03204 -0.03368 -0.01883 -0.16852 -0.00754 38 1PX 0.05684 -0.22656 -0.00324 0.00945 -0.00936 39 1PY -0.03069 0.05373 -0.14543 -0.06402 0.01606 40 1PZ -0.12525 -0.00247 -0.16048 -0.17519 -0.08520 41 17 H 1S -0.07668 0.15443 -0.05840 -0.12873 -0.00597 42 18 H 1S -0.05559 -0.09555 -0.11948 -0.17251 -0.04567 43 19 O 1S -0.14812 -0.01616 0.11880 -0.02787 -0.15566 44 1PX 0.06840 0.24092 0.01913 -0.13406 0.32469 45 1PY -0.28900 0.01644 0.19167 -0.04515 -0.00367 46 1PZ 0.05184 0.24788 0.10986 0.11009 -0.28967 47 20 O 1S -0.14827 -0.01606 0.11876 0.02553 -0.15607 48 1PX 0.06724 0.24145 0.01837 0.13379 0.32403 49 1PY 0.28903 -0.01887 -0.19310 -0.04119 0.00868 50 1PZ 0.05536 0.24745 0.10924 -0.11507 -0.28995 51 21 C 1S -0.10245 -0.00057 0.02664 0.00033 0.14235 52 1PX 0.28382 0.27580 -0.04169 -0.00246 -0.31291 53 1PY 0.00098 -0.00176 -0.00211 0.15901 -0.00164 54 1PZ -0.12067 0.40591 0.21551 -0.00214 0.15002 55 22 H 1S -0.12437 0.29066 0.15258 -0.00206 0.16306 56 23 H 1S -0.20320 -0.25235 -0.00365 0.00227 0.25253 16 17 18 19 20 O O O O O Eigenvalues -- -0.57105 -0.55776 -0.52654 -0.50655 -0.50189 1 1 C 1S 0.05567 -0.00220 -0.00474 -0.01807 0.00745 2 1PX 0.03474 0.01458 0.23518 0.18253 -0.01748 3 1PY 0.02669 0.10886 -0.28140 0.02418 -0.13834 4 1PZ -0.08411 0.12611 -0.08637 -0.25447 0.03113 5 2 C 1S -0.12177 -0.01805 0.01759 -0.08094 -0.00540 6 1PX -0.01755 0.20376 -0.15914 -0.15459 -0.03014 7 1PY -0.06039 0.02049 0.04134 0.39467 -0.01137 8 1PZ -0.05102 -0.01879 0.35683 -0.05319 0.03243 9 3 C 1S 0.12105 -0.02055 0.01733 0.08105 -0.00836 10 1PX 0.02068 0.20451 -0.15972 0.14846 -0.03809 11 1PY -0.05941 -0.01544 -0.04712 0.39560 -0.00286 12 1PZ 0.04821 -0.01801 0.35674 0.06027 0.02953 13 4 C 1S -0.05584 -0.00014 -0.00402 0.01819 0.00708 14 1PX -0.03668 0.01706 0.23398 -0.18144 -0.01221 15 1PY 0.02436 -0.11069 0.28359 0.02653 0.13704 16 1PZ 0.08676 0.12354 -0.08562 0.25474 0.02164 17 5 H 1S 0.09238 -0.02008 0.03399 0.20095 -0.06844 18 6 H 1S -0.09385 -0.01731 0.03598 -0.20261 -0.06023 19 7 C 1S 0.18871 0.03527 0.03615 -0.04227 -0.05846 20 1PX 0.18187 -0.06114 0.03750 0.01870 -0.05170 21 1PY 0.12317 0.02019 -0.07151 -0.00017 0.40630 22 1PZ -0.23936 -0.03617 -0.04236 0.02556 -0.16785 23 8 H 1S 0.30964 0.02893 0.00435 -0.01669 0.24615 24 9 C 1S -0.18810 0.03814 0.03508 0.04013 -0.05986 25 1PX -0.18297 -0.05847 0.03696 -0.01912 -0.04836 26 1PY 0.12027 -0.02146 0.07266 -0.01546 -0.40413 27 1PZ 0.23862 -0.03899 -0.04067 -0.03206 -0.16969 28 10 H 1S -0.30893 0.03243 0.00288 0.02633 0.24456 29 11 H 1S 0.09295 -0.02197 0.04099 -0.27250 0.00754 30 12 H 1S -0.09436 -0.01815 0.04036 0.27281 -0.00216 31 13 C 1S -0.07340 -0.02938 -0.00715 0.03579 0.00010 32 1PX 0.04802 0.37535 0.20183 0.18738 -0.02461 33 1PY 0.02824 -0.01321 -0.26720 0.01350 -0.03156 34 1PZ -0.09941 0.21986 -0.22269 -0.12510 -0.02327 35 14 H 1S -0.08936 -0.18933 -0.10281 -0.13657 0.01922 36 15 H 1S -0.06918 0.26276 0.03918 0.03533 -0.01745 37 16 C 1S 0.07307 -0.03161 -0.00704 -0.03553 0.00158 38 1PX -0.04399 0.37632 0.20045 -0.18695 -0.01527 39 1PY 0.02516 0.01161 0.27017 0.01202 0.03140 40 1PZ 0.10316 0.21674 -0.22070 0.12302 -0.02621 41 17 H 1S 0.08763 -0.19053 -0.10340 0.13632 0.01259 42 18 H 1S 0.07158 0.26099 0.04001 -0.03718 -0.01412 43 19 O 1S -0.08361 -0.00310 0.04474 0.02226 -0.13420 44 1PX -0.27472 0.12794 -0.03610 0.06199 -0.01091 45 1PY -0.12296 0.01710 0.06636 0.08192 -0.30838 46 1PZ 0.16601 0.05453 0.07166 0.09158 -0.05307 47 20 O 1S 0.08443 -0.00439 0.04578 -0.02749 -0.13331 48 1PX 0.27654 0.12465 -0.03493 -0.06358 -0.00745 49 1PY -0.12179 -0.01520 -0.06918 0.09545 0.30555 50 1PZ -0.16495 0.05639 0.07001 -0.09078 -0.04308 51 21 C 1S 0.00006 0.04406 -0.00820 0.00125 0.06920 52 1PX 0.00144 0.14476 0.01016 0.00784 0.36700 53 1PY 0.33474 -0.00397 0.00073 -0.04471 0.00198 54 1PZ 0.00598 0.32523 0.06760 -0.00328 -0.11394 55 22 H 1S 0.00293 0.24804 0.03305 -0.00103 -0.01760 56 23 H 1S -0.00228 -0.15401 -0.02861 -0.00427 -0.20606 21 22 23 24 25 O O O O O Eigenvalues -- -0.48998 -0.48876 -0.47546 -0.46299 -0.43242 1 1 C 1S -0.05760 -0.01255 0.03373 -0.02813 -0.03748 2 1PX 0.13512 -0.00707 -0.10329 -0.14020 -0.10767 3 1PY 0.28642 -0.00344 -0.00631 -0.12141 -0.00520 4 1PZ -0.17199 0.02822 0.01616 -0.18176 0.12056 5 2 C 1S 0.01079 -0.00299 0.01253 -0.02263 -0.03837 6 1PX -0.04557 0.04482 -0.08931 -0.18400 0.16366 7 1PY -0.06573 0.00653 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1PZ 0.05607 -0.01324 -0.00307 -0.00049 0.02427 55 22 H 1S -0.08643 -0.03168 -0.00523 0.00067 -0.02985 56 23 H 1S -0.00286 -0.01990 -0.00352 0.00012 -0.00481 51 52 53 54 55 V V V V V Eigenvalues -- 0.22338 0.23071 0.23410 0.23763 0.23976 1 1 C 1S 0.05594 -0.19743 0.31598 0.04177 -0.05906 2 1PX -0.00266 -0.07856 0.12353 -0.10002 0.24582 3 1PY 0.10060 -0.17524 -0.12797 0.03979 0.21557 4 1PZ 0.01914 0.10609 -0.15808 0.08954 -0.30763 5 2 C 1S -0.11177 0.18500 0.17757 -0.09781 0.07240 6 1PX -0.07872 0.01921 -0.07117 -0.07646 0.09632 7 1PY -0.05826 0.19558 0.25512 -0.01678 -0.29919 8 1PZ 0.00605 -0.03316 0.03891 0.10048 0.00723 9 3 C 1S 0.11592 0.17931 -0.18266 0.09834 -0.07110 10 1PX 0.07655 0.02160 0.06980 0.07501 -0.08905 11 1PY -0.06479 -0.18801 0.26128 -0.01583 -0.30060 12 1PZ -0.00589 -0.03634 -0.03641 -0.09839 -0.01696 13 4 C 1S -0.05318 -0.20605 -0.31171 -0.03933 0.05141 14 1PX 0.00196 -0.08414 -0.12050 0.10003 -0.24834 15 1PY 0.09961 0.16987 -0.13409 0.03960 0.21686 16 1PZ -0.01870 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0.141773 7 C 0.001037 8 H 0.183609 9 C 0.000609 10 H 0.183890 11 H 0.130524 12 H 0.130489 13 C -0.257253 14 H 0.143552 15 H 0.138208 16 C -0.257635 17 H 0.143414 18 H 0.138272 19 O -0.422413 20 O -0.421441 21 C 0.207361 22 H 0.124503 23 H 0.127774 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.063071 2 C 0.046441 3 C 0.044066 4 C -0.060922 7 C 0.184646 9 C 0.184498 13 C 0.024506 16 C 0.024052 19 O -0.422413 20 O -0.421441 21 C 0.459638 APT charges: 1 1 C -0.205003 2 C -0.084047 3 C -0.086458 4 C -0.202695 5 H 0.141932 6 H 0.141773 7 C 0.001037 8 H 0.183609 9 C 0.000609 10 H 0.183890 11 H 0.130524 12 H 0.130489 13 C -0.257253 14 H 0.143552 15 H 0.138208 16 C -0.257635 17 H 0.143414 18 H 0.138272 19 O -0.422413 20 O -0.421441 21 C 0.207361 22 H 0.124503 23 H 0.127774 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.063071 2 C 0.046441 3 C 0.044066 4 C -0.060922 7 C 0.184646 9 C 0.184498 13 C 0.024506 16 C 0.024052 19 O -0.422413 20 O -0.421441 21 C 0.459638 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1865 Y= -0.0047 Z= 0.2547 Tot= 0.3157 N-N= 3.832038947355D+02 E-N=-6.900830391850D+02 KE=-3.755589862137D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.172463 -1.026659 2 O -1.084425 -1.115956 3 O -1.062945 -0.869002 4 O -0.973292 -0.971321 5 O -0.948004 -0.985293 6 O -0.947298 -0.969136 7 O -0.874004 -0.803630 8 O -0.806645 -0.746370 9 O -0.787211 -0.809329 10 O -0.763187 -0.793027 11 O -0.658371 -0.624291 12 O -0.646671 -0.613584 13 O -0.625641 -0.623060 14 O -0.597896 -0.641507 15 O -0.574158 -0.471646 16 O -0.571046 -0.540273 17 O -0.557760 -0.580352 18 O -0.526540 -0.500888 19 O -0.506549 -0.529242 20 O -0.501890 -0.457350 21 O -0.489978 -0.517967 22 O -0.488762 -0.341355 23 O -0.475461 -0.412010 24 O -0.462995 -0.467217 25 O -0.432420 -0.424711 26 O -0.425316 -0.431038 27 O -0.422285 -0.444735 28 O -0.394187 -0.395132 29 O -0.310958 -0.378490 30 O -0.303494 -0.293377 31 V 0.015548 -0.299029 32 V 0.017054 -0.281618 33 V 0.058150 -0.187363 34 V 0.077963 -0.151909 35 V 0.084742 -0.259414 36 V 0.107664 -0.134116 37 V 0.150413 -0.219274 38 V 0.153153 -0.230161 39 V 0.158731 -0.119691 40 V 0.168918 -0.197771 41 V 0.177153 -0.273163 42 V 0.177832 -0.223251 43 V 0.183491 -0.191292 44 V 0.184477 -0.245959 45 V 0.198283 -0.249604 46 V 0.204230 -0.245805 47 V 0.208278 -0.256930 48 V 0.208636 -0.238080 49 V 0.216047 -0.266694 50 V 0.217508 -0.265690 51 V 0.223382 -0.252780 52 V 0.230709 -0.265770 53 V 0.234102 -0.247501 54 V 0.237632 -0.268103 55 V 0.239759 -0.206935 56 V 0.240939 -0.245751 Total kinetic energy from orbitals=-3.755589862137D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 71.257 0.188 82.789 -16.285 0.111 46.051 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 0.000024118 -0.000078464 0.000025302 2 6 -0.014624825 -0.005545754 0.009172301 3 6 -0.014324544 0.005505246 0.009048776 4 6 -0.000034647 0.000034475 -0.000026056 5 1 -0.000007070 0.000006153 -0.000000058 6 1 0.000004969 -0.000011633 -0.000013425 7 6 0.014592140 0.005520768 -0.009242359 8 1 -0.000019190 -0.000014208 0.000010261 9 6 0.014313755 -0.005476100 -0.009027740 10 1 0.000010225 0.000017088 0.000004513 11 1 0.000015682 0.000009256 -0.000006053 12 1 -0.000003376 0.000003254 0.000011790 13 6 0.000000230 -0.000034747 -0.000035164 14 1 -0.000000421 0.000053563 0.000054554 15 1 0.000000650 0.000018244 0.000010708 16 6 0.000033122 0.000018608 -0.000006073 17 1 -0.000006506 -0.000007525 0.000007192 18 1 -0.000008693 -0.000020931 0.000016098 19 8 0.000030394 0.000006471 0.000001461 20 8 0.000007834 0.000042737 0.000018674 21 6 0.000031601 -0.000059996 0.000000338 22 1 -0.000032473 0.000021207 -0.000027864 23 1 -0.000002976 -0.000007712 0.000002823 ------------------------------------------------------------------- Cartesian Forces: Max 0.014624825 RMS 0.004326173 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011560283 RMS 0.001507556 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 --- -0.03725 0.00159 0.00222 0.00343 0.00489 Eigenvalues --- 0.00873 0.00888 0.01005 0.01176 0.01303 Eigenvalues --- 0.01540 0.01566 0.01820 0.01931 0.02033 Eigenvalues --- 0.02171 0.02449 0.02723 0.02885 0.03088 Eigenvalues --- 0.03488 0.03723 0.04431 0.04861 0.05052 Eigenvalues --- 0.05228 0.05400 0.05521 0.05673 0.06029 Eigenvalues --- 0.06435 0.06518 0.07461 0.07797 0.10174 Eigenvalues --- 0.10243 0.10370 0.10992 0.13285 0.16973 Eigenvalues --- 0.22110 0.22537 0.22782 0.23269 0.23514 Eigenvalues --- 0.23950 0.24736 0.25113 0.25510 0.26277 Eigenvalues --- 0.26562 0.26889 0.27699 0.29167 0.30685 Eigenvalues --- 0.31998 0.33127 0.34442 0.35973 0.40193 Eigenvalues --- 0.51419 0.53154 0.60962 Eigenvectors required to have negative eigenvalues: R4 R9 D62 D64 D58 1 -0.50704 -0.48207 0.22970 -0.22603 -0.20828 D60 D67 D71 R5 R10 1 0.20291 -0.18314 0.17783 -0.14449 -0.14349 RFO step: Lambda0=7.127214211D-03 Lambda=-2.06991490D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02615881 RMS(Int)= 0.00141668 Iteration 2 RMS(Cart)= 0.00110135 RMS(Int)= 0.00078790 Iteration 3 RMS(Cart)= 0.00000124 RMS(Int)= 0.00078790 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00078790 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59347 0.00047 0.00000 0.03466 0.03479 2.62826 R2 2.69705 0.00119 0.00000 -0.04070 -0.04039 2.65666 R3 2.05101 0.00000 0.00000 -0.00031 -0.00031 2.05070 R4 4.13495 0.01156 0.00000 -0.14261 -0.14330 3.99165 R5 4.38109 0.00547 0.00000 0.06618 0.06617 4.44726 R6 2.06083 0.00000 0.00000 -0.00104 -0.00104 2.05979 R7 2.84700 0.00021 0.00000 0.00365 0.00359 2.85059 R8 2.59243 0.00062 0.00000 0.03426 0.03441 2.62683 R9 4.15740 0.01081 0.00000 -0.13868 -0.13959 4.01781 R10 4.38546 0.00535 0.00000 0.06588 0.06590 4.45136 R11 2.06046 0.00001 0.00000 -0.00120 -0.00120 2.05926 R12 2.84647 0.00052 0.00000 0.00326 0.00336 2.84983 R13 2.05122 0.00000 0.00000 -0.00023 -0.00023 2.05100 R14 2.02593 -0.00111 0.00000 0.00116 0.00202 2.02794 R15 2.60949 -0.00174 0.00000 0.03735 0.03766 2.64715 R16 2.66989 -0.00009 0.00000 0.00165 0.00192 2.67181 R17 2.02528 -0.00115 0.00000 0.00089 0.00166 2.02694 R18 2.66847 -0.00056 0.00000 0.00082 0.00081 2.66928 R19 2.09519 0.00134 0.00000 -0.00005 0.00022 2.09541 R20 2.09885 0.00001 0.00000 -0.00153 -0.00153 2.09733 R21 2.91071 0.00083 0.00000 0.00129 0.00129 2.91200 R22 4.32803 0.00195 0.00000 -0.03152 -0.03094 4.29709 R23 2.09510 0.00000 0.00000 -0.00061 -0.00061 2.09449 R24 2.09889 0.00002 0.00000 -0.00141 -0.00141 2.09748 R25 2.74662 -0.00023 0.00000 -0.00302 -0.00346 2.74315 R26 2.74688 -0.00100 0.00000 -0.00277 -0.00368 2.74321 R27 2.07372 0.00096 0.00000 0.00089 0.00115 2.07487 R28 2.07536 0.00000 0.00000 0.00013 0.00013 2.07549 A1 2.06279 0.00027 0.00000 -0.00769 -0.00834 2.05445 A2 2.12605 -0.00010 0.00000 -0.01134 -0.01101 2.11504 A3 2.07861 -0.00017 0.00000 0.01993 0.02023 2.09884 A4 1.65422 0.00019 0.00000 0.02476 0.02471 1.67893 A5 1.53174 0.00097 0.00000 0.02069 0.02208 1.55381 A6 2.11482 0.00028 0.00000 -0.00915 -0.00982 2.10500 A7 2.11501 -0.00036 0.00000 -0.02154 -0.02332 2.09169 A8 1.70123 -0.00007 0.00000 0.00899 0.00848 1.70971 A9 1.66533 -0.00049 0.00000 0.04459 0.04592 1.71125 A10 1.37252 0.00037 0.00000 0.00974 0.01016 1.38269 A11 2.11683 -0.00161 0.00000 0.04530 0.04404 2.16087 A12 1.99920 0.00020 0.00000 0.00328 0.00210 2.00130 A13 1.65026 0.00030 0.00000 0.02462 0.02467 1.67493 A14 1.52893 0.00086 0.00000 0.02203 0.02326 1.55218 A15 2.11506 0.00020 0.00000 -0.00874 -0.00935 2.10571 A16 2.11698 -0.00056 0.00000 -0.02064 -0.02246 2.09452 A17 1.70465 -0.00032 0.00000 0.00698 0.00633 1.71098 A18 1.65901 -0.00045 0.00000 0.04276 0.04402 1.70303 A19 1.37624 0.00024 0.00000 0.00654 0.00692 1.38316 A20 2.10925 -0.00145 0.00000 0.04317 0.04205 2.15130 A21 1.99939 0.00051 0.00000 0.00388 0.00306 2.00246 A22 2.06354 0.00032 0.00000 -0.00741 -0.00804 2.05550 A23 2.07828 -0.00017 0.00000 0.01967 0.01997 2.09825 A24 2.12584 -0.00017 0.00000 -0.01138 -0.01109 2.11476 A25 1.88311 -0.00024 0.00000 0.00134 0.00102 1.88413 A26 1.78356 0.00013 0.00000 0.00493 0.00469 1.78825 A27 2.33810 0.00141 0.00000 -0.03632 -0.03936 2.29874 A28 1.94318 -0.00029 0.00000 -0.00766 -0.01202 1.93116 A29 1.91288 0.00008 0.00000 -0.00795 -0.00846 1.90442 A30 1.88084 -0.00028 0.00000 0.00022 -0.00016 1.88068 A31 1.78323 -0.00025 0.00000 0.00575 0.00540 1.78863 A32 2.34073 0.00112 0.00000 -0.03495 -0.03796 2.30277 A33 1.91385 0.00045 0.00000 -0.00741 -0.00770 1.90615 A34 1.94473 -0.00041 0.00000 -0.00686 -0.01109 1.93364 A35 1.92033 -0.00047 0.00000 -0.00281 -0.00255 1.91778 A36 1.87784 0.00000 0.00000 0.00675 0.00688 1.88472 A37 1.97476 0.00043 0.00000 -0.00888 -0.00938 1.96539 A38 1.84472 0.00041 0.00000 0.00246 0.00251 1.84723 A39 1.92959 0.00011 0.00000 0.00182 0.00183 1.93142 A40 1.91131 -0.00048 0.00000 0.00162 0.00165 1.91297 A41 2.16886 0.00085 0.00000 -0.02697 -0.02734 2.14152 A42 1.97470 0.00032 0.00000 -0.00893 -0.00956 1.96514 A43 1.92085 -0.00032 0.00000 -0.00151 -0.00138 1.91947 A44 1.87728 0.00012 0.00000 0.00620 0.00644 1.88372 A45 1.92988 0.00004 0.00000 0.00137 0.00161 1.93149 A46 1.91126 -0.00023 0.00000 0.00180 0.00192 1.91318 A47 1.84456 0.00005 0.00000 0.00199 0.00189 1.84644 A48 1.86921 -0.00046 0.00000 0.00603 0.00629 1.87550 A49 1.86918 -0.00028 0.00000 0.00602 0.00641 1.87559 A50 1.85939 0.00021 0.00000 0.00256 0.00219 1.86158 A51 1.89725 -0.00041 0.00000 0.00031 0.00056 1.89781 A52 1.89021 0.00019 0.00000 -0.00112 -0.00110 1.88911 A53 1.89752 -0.00055 0.00000 0.00051 0.00046 1.89798 A54 1.88985 0.00001 0.00000 -0.00129 -0.00130 1.88856 A55 2.02300 0.00053 0.00000 -0.00067 -0.00057 2.02243 A56 1.77953 0.00171 0.00000 0.02667 0.02708 1.80661 D1 -1.17011 -0.00002 0.00000 0.01392 0.01323 -1.15688 D2 -1.63149 0.00089 0.00000 0.01597 0.01724 -1.61426 D3 -2.94545 -0.00011 0.00000 -0.01055 -0.01025 -2.95570 D4 0.56271 -0.00054 0.00000 0.07825 0.07777 0.64048 D5 1.77998 -0.00001 0.00000 0.02153 0.02076 1.80074 D6 1.31860 0.00089 0.00000 0.02358 0.02477 1.34336 D7 0.00464 -0.00011 0.00000 -0.00294 -0.00272 0.00192 D8 -2.77038 -0.00054 0.00000 0.08586 0.08530 -2.68508 D9 -0.00089 0.00017 0.00000 -0.00128 -0.00119 -0.00208 D10 2.95576 0.00007 0.00000 0.00265 0.00267 2.95843 D11 -2.95631 0.00016 0.00000 -0.00526 -0.00517 -2.96148 D12 0.00033 0.00006 0.00000 -0.00133 -0.00130 -0.00097 D13 1.01929 -0.00049 0.00000 -0.00061 -0.00005 1.01924 D14 3.03501 -0.00044 0.00000 -0.00672 -0.00698 3.02803 D15 -3.12883 -0.00018 0.00000 -0.00319 -0.00300 -3.13183 D16 -1.11311 -0.00013 0.00000 -0.00931 -0.00993 -1.12304 D17 -1.10989 -0.00008 0.00000 0.01020 0.01042 -1.09947 D18 0.90583 -0.00003 0.00000 0.00408 0.00348 0.90932 D19 -0.53970 0.00031 0.00000 -0.07390 -0.07342 -0.61313 D20 -2.70837 0.00027 0.00000 -0.06799 -0.06755 -2.77591 D21 1.57343 0.00031 0.00000 -0.07297 -0.07260 1.50083 D22 1.18694 0.00016 0.00000 -0.02071 -0.02098 1.16596 D23 -0.98173 0.00011 0.00000 -0.01481 -0.01510 -0.99683 D24 -2.98311 0.00016 0.00000 -0.01978 -0.02015 -3.00327 D25 1.35085 0.00005 0.00000 -0.02422 -0.02420 1.32665 D26 -0.81782 0.00000 0.00000 -0.01832 -0.01832 -0.83614 D27 -2.81920 0.00005 0.00000 -0.02329 -0.02337 -2.84258 D28 2.94577 -0.00012 0.00000 0.01145 0.01159 2.95735 D29 0.77710 -0.00016 0.00000 0.01735 0.01746 0.79457 D30 -1.22428 -0.00012 0.00000 0.01238 0.01241 -1.21187 D31 1.16502 0.00010 0.00000 -0.01364 -0.01294 1.15207 D32 -1.78632 0.00020 0.00000 -0.02114 -0.02031 -1.80663 D33 1.62542 -0.00084 0.00000 -0.01506 -0.01627 1.60915 D34 -1.32591 -0.00075 0.00000 -0.02256 -0.02364 -1.34955 D35 2.94195 -0.00005 0.00000 0.00847 0.00809 2.95004 D36 -0.00938 0.00005 0.00000 0.00096 0.00072 -0.00867 D37 -0.55820 0.00054 0.00000 -0.07608 -0.07563 -0.63383 D38 2.77365 0.00064 0.00000 -0.08359 -0.08299 2.69065 D39 -1.01814 0.00022 0.00000 0.00451 0.00383 -1.01432 D40 -3.03391 -0.00006 0.00000 0.01011 0.01005 -3.02385 D41 3.12993 0.00001 0.00000 0.00705 0.00674 3.13668 D42 1.11416 -0.00027 0.00000 0.01264 0.01297 1.12714 D43 1.11143 -0.00037 0.00000 -0.00626 -0.00675 1.10469 D44 -0.90433 -0.00065 0.00000 -0.00066 -0.00052 -0.90485 D45 2.69727 -0.00062 0.00000 0.06571 0.06504 2.76231 D46 -1.58430 -0.00038 0.00000 0.07086 0.07046 -1.51384 D47 0.52934 -0.00071 0.00000 0.07197 0.07136 0.60069 D48 0.97892 -0.00059 0.00000 0.01342 0.01337 0.99229 D49 2.98054 -0.00035 0.00000 0.01857 0.01879 2.99933 D50 -1.18901 -0.00069 0.00000 0.01969 0.01968 -1.16933 D51 0.81544 -0.00017 0.00000 0.01531 0.01522 0.83065 D52 2.81706 0.00007 0.00000 0.02047 0.02063 2.83769 D53 -1.35249 -0.00027 0.00000 0.02158 0.02153 -1.33097 D54 -0.78071 -0.00010 0.00000 -0.01566 -0.01598 -0.79669 D55 1.22091 0.00014 0.00000 -0.01050 -0.01057 1.21034 D56 -2.94864 -0.00020 0.00000 -0.00939 -0.00967 -2.95831 D57 -0.00043 0.00020 0.00000 -0.00220 -0.00215 -0.00259 D58 -1.69513 0.00296 0.00000 -0.13190 -0.13077 -1.82590 D59 1.92743 -0.00002 0.00000 0.00107 0.00038 1.92782 D60 1.70720 -0.00280 0.00000 0.13083 0.12971 1.83691 D61 0.01250 -0.00004 0.00000 0.00114 0.00109 0.01360 D62 -2.64812 -0.00302 0.00000 0.13411 0.13225 -2.51588 D63 -1.92936 0.00013 0.00000 -0.00482 -0.00407 -1.93343 D64 2.65914 0.00289 0.00000 -0.13451 -0.13269 2.52645 D65 -0.00149 -0.00008 0.00000 -0.00155 -0.00153 -0.00302 D66 -1.97934 0.00021 0.00000 0.01885 0.01962 -1.95972 D67 2.78033 0.00276 0.00000 -0.09219 -0.09287 2.68746 D68 0.01458 0.00003 0.00000 0.01962 0.01968 0.03425 D69 1.97935 -0.00016 0.00000 -0.01704 -0.01786 1.96150 D70 -0.01222 0.00009 0.00000 -0.01715 -0.01723 -0.02944 D71 -2.78896 -0.00256 0.00000 0.09208 0.09276 -2.69620 D72 -1.76819 0.00027 0.00000 0.05124 0.05150 -1.71669 D73 2.49241 0.00028 0.00000 0.04337 0.04333 2.53575 D74 0.42565 0.00056 0.00000 0.03907 0.03894 0.46459 D75 0.00624 0.00024 0.00000 0.00093 0.00104 0.00729 D76 2.16997 0.00009 0.00000 -0.00662 -0.00656 2.16340 D77 -2.08757 0.00003 0.00000 -0.00234 -0.00219 -2.08977 D78 -2.15662 0.00046 0.00000 0.00980 0.00987 -2.14676 D79 0.00710 0.00030 0.00000 0.00226 0.00226 0.00936 D80 2.03275 0.00025 0.00000 0.00653 0.00663 2.03938 D81 2.10085 0.00018 0.00000 0.00481 0.00477 2.10562 D82 -2.01861 0.00003 0.00000 -0.00274 -0.00284 -2.02145 D83 0.00704 -0.00002 0.00000 0.00153 0.00153 0.00857 D84 1.22984 0.00022 0.00000 -0.02457 -0.02443 1.20541 D85 -0.02154 0.00002 0.00000 -0.02951 -0.02975 -0.05129 D86 2.02047 -0.00072 0.00000 -0.02739 -0.02776 1.99271 D87 -2.05108 -0.00020 0.00000 -0.02878 -0.02883 -2.07991 D88 0.02067 -0.00007 0.00000 0.02859 0.02882 0.04949 D89 -2.02116 0.00058 0.00000 0.02661 0.02676 -1.99440 D90 2.05045 0.00027 0.00000 0.02797 0.02803 2.07848 D91 -1.55326 0.00050 0.00000 -0.01310 -0.01277 -1.56603 D92 0.46423 0.00023 0.00000 -0.00962 -0.00962 0.45461 D93 2.59695 0.00019 0.00000 -0.01139 -0.01137 2.58558 Item Value Threshold Converged? Maximum Force 0.011560 0.000450 NO RMS Force 0.001508 0.000300 NO Maximum Displacement 0.109652 0.001800 NO RMS Displacement 0.026491 0.001200 NO Predicted change in Energy= 3.019757D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.021518 -0.710977 -0.685769 2 6 0 -1.072701 -1.349746 0.105489 3 6 0 -1.087936 1.350475 0.094364 4 6 0 -2.028056 0.694835 -0.692133 5 1 0 -2.618356 -1.263777 -1.403973 6 1 0 -2.629568 1.235064 -1.416219 7 6 0 0.612010 -0.705161 -0.993614 8 1 0 0.369084 -1.423380 -1.753076 9 6 0 0.612291 0.695628 -1.001468 10 1 0 0.360333 1.408289 -1.762469 11 1 0 -0.930301 2.423942 -0.007129 12 1 0 -0.908610 -2.423695 0.017236 13 6 0 -0.693983 0.778701 1.433071 14 1 0 0.297212 1.173656 1.734848 15 1 0 -1.412965 1.153655 2.190869 16 6 0 -0.690768 -0.762237 1.441314 17 1 0 0.298714 -1.149658 1.756403 18 1 0 -1.414677 -1.132357 2.196915 19 8 0 1.688069 -1.163929 -0.199495 20 8 0 1.684479 1.164721 -0.210528 21 6 0 2.356765 0.004015 0.344505 22 1 0 2.226962 0.008867 1.434768 23 1 0 3.394682 0.004271 -0.014655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390815 0.000000 3 C 2.393693 2.700286 0.000000 4 C 1.405842 2.393577 1.390060 0.000000 5 H 1.085182 2.162155 3.379573 2.165948 0.000000 6 H 2.165724 3.379449 2.161437 1.085342 2.498896 7 C 2.651465 2.112289 2.880825 3.003469 3.303893 8 H 2.713234 2.353387 3.637336 3.370269 3.012000 9 C 3.002525 2.871952 2.126134 2.658406 3.799785 10 H 3.365083 3.626239 2.355558 2.712755 4.017592 11 H 3.388071 3.778052 1.089716 2.159654 4.289519 12 H 2.160134 1.089992 3.779215 3.388449 2.507683 13 C 2.910494 2.536964 1.508066 2.510632 3.990457 14 H 3.845483 3.301368 2.154319 3.395052 4.928876 15 H 3.481701 3.275913 2.130662 2.983380 4.496647 16 C 2.509583 1.508465 2.536843 2.909122 3.473154 17 H 3.397075 2.155535 3.306938 3.848550 4.302359 18 H 2.975850 2.130321 3.269853 3.472961 3.799014 19 O 3.768642 2.783773 3.756965 4.184170 4.472811 20 O 4.180731 3.744923 2.795308 3.773017 5.082943 21 C 4.554342 3.694730 3.706951 4.558344 5.423679 22 H 4.802545 3.807964 3.819050 4.806187 5.758054 23 H 5.504289 4.669615 4.681668 5.508352 6.300379 6 7 8 9 10 6 H 0.000000 7 C 3.801434 0.000000 8 H 4.021531 1.073142 0.000000 9 C 3.312501 1.400811 2.261472 0.000000 10 H 3.014864 2.262996 2.831698 1.072609 0.000000 11 H 2.507284 3.625350 4.420251 2.520986 2.403852 12 H 4.289873 2.507481 2.401486 3.616776 4.411538 13 C 3.474653 3.129898 4.016317 2.764097 3.423367 14 H 4.301051 3.327695 4.349181 2.795570 3.505747 15 H 3.807603 4.206739 5.037014 3.808211 4.340312 16 C 3.989193 2.762130 3.429945 3.128980 4.010015 17 H 4.932268 2.803270 3.520840 3.333056 4.350787 18 H 4.487247 3.803870 4.343838 4.204733 5.028147 19 O 5.087001 1.413859 2.054423 2.293123 3.289693 20 O 4.479916 2.293441 3.287550 1.412523 2.054559 21 C 5.429470 2.310338 3.223069 2.309363 3.224447 22 H 5.763469 3.002490 3.957954 3.002341 3.957905 23 H 6.306412 3.033961 3.770217 3.032074 3.772717 11 12 13 14 15 11 H 0.000000 12 H 4.847746 0.000000 13 C 2.199282 3.507990 0.000000 14 H 2.470726 4.164749 1.108841 0.000000 15 H 2.584142 4.216217 1.109858 1.770046 0.000000 16 C 3.508148 2.199067 1.540964 2.193160 2.180377 17 H 4.170268 2.470931 2.192843 2.323415 2.902388 18 H 4.211852 2.583536 2.180596 2.908912 2.286021 19 O 4.445862 2.894257 3.480410 3.337734 4.549885 20 O 2.909310 4.433138 2.916764 2.389367 3.919310 21 C 4.096888 4.082101 3.330492 2.746429 4.352195 22 H 4.228471 4.214092 3.020690 2.273920 3.889897 23 H 4.955839 4.941089 4.406000 3.744668 5.412845 16 17 18 19 20 16 C 0.000000 17 H 1.108354 0.000000 18 H 1.109940 1.769197 0.000000 19 O 2.917614 2.399176 3.920562 0.000000 20 O 3.476140 3.338489 4.547210 2.328679 0.000000 21 C 3.328301 2.749544 4.352762 1.451614 1.451642 22 H 3.017912 2.272393 3.891631 2.082468 2.082615 23 H 4.404348 3.748762 5.414138 2.076388 2.076006 21 22 23 21 C 0.000000 22 H 1.097974 0.000000 23 H 1.098302 1.861295 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 2.018062 0.713154 -0.690674 2 6 0 1.071653 1.349889 0.105094 3 6 0 1.087927 -1.350297 0.088292 4 6 0 2.025139 -0.692639 -0.699987 5 1 0 2.612266 1.267690 -1.409724 6 1 0 2.624433 -1.231116 -1.427213 7 6 0 -0.616481 0.706910 -0.989689 8 1 0 -0.376393 1.426807 -1.748465 9 6 0 -0.616231 -0.693859 -1.000460 10 1 0 -0.366545 -1.404832 -1.763785 11 1 0 0.930380 -2.423614 -0.014907 12 1 0 0.906838 2.423953 0.019629 13 6 0 0.698243 -0.781470 1.429503 14 1 0 -0.291776 -1.177455 1.733781 15 1 0 1.419915 -1.157709 2.184101 16 6 0 0.694441 0.759446 1.440966 17 1 0 -0.294132 1.145808 1.760181 18 1 0 1.420735 1.128286 2.194902 19 8 0 -1.690051 1.163588 -0.191008 20 8 0 -1.685570 -1.165033 -0.206904 21 6 0 -2.356451 -0.005758 0.352798 22 1 0 -2.222987 -0.012827 1.442608 23 1 0 -3.395568 -0.005687 -0.002875 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9054312 1.1056363 1.0300789 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.9058281682 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\y3com\exercise (2)\E2exoTSPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000981 -0.000352 -0.000181 Ang= -0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.566128508706E-02 A.U. after 14 cycles NFock= 13 Conv=0.80D-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 -0.004063717 0.007307322 -0.004186725 2 6 0.008550397 -0.001640728 0.000709245 3 6 0.008564271 0.001577387 0.000785993 4 6 -0.003972971 -0.007354013 -0.004093957 5 1 -0.000506993 -0.000012293 0.000335594 6 1 -0.000513416 0.000009912 0.000338811 7 6 -0.004565624 -0.008432935 0.003662101 8 1 0.000181622 0.000024374 -0.001496974 9 6 -0.004794546 0.008440394 0.003366815 10 1 0.000230131 -0.000024759 -0.001522634 11 1 -0.000289082 0.000286313 0.000207704 12 1 -0.000293455 -0.000310692 0.000188296 13 6 -0.000362254 0.000063904 0.000569533 14 1 -0.000168433 -0.000092514 -0.000018986 15 1 0.000077109 -0.000015763 0.000140291 16 6 -0.000419474 0.000049355 0.000608646 17 1 -0.000004753 0.000041667 -0.000106465 18 1 0.000051190 0.000059796 0.000140611 19 8 0.001061609 0.000025215 0.000046485 20 8 0.001019971 0.000175609 0.000019499 21 6 0.000192614 -0.000169176 0.000458307 22 1 0.000035022 0.000017519 -0.000172559 23 1 -0.000009219 -0.000025892 0.000020367 ------------------------------------------------------------------- Cartesian Forces: Max 0.008564271 RMS 0.002816099 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006714334 RMS 0.001038817 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 --- -0.06406 0.00159 0.00231 0.00346 0.00489 Eigenvalues --- 0.00873 0.00914 0.01013 0.01209 0.01320 Eigenvalues --- 0.01549 0.01677 0.01818 0.01940 0.02032 Eigenvalues --- 0.02169 0.02452 0.02741 0.02888 0.03098 Eigenvalues --- 0.03671 0.03854 0.04469 0.04857 0.05041 Eigenvalues --- 0.05217 0.05387 0.05509 0.05670 0.06012 Eigenvalues --- 0.06433 0.06517 0.07465 0.07789 0.10164 Eigenvalues --- 0.10238 0.10361 0.10978 0.13275 0.16957 Eigenvalues --- 0.22092 0.22504 0.22754 0.23257 0.23491 Eigenvalues --- 0.23934 0.24730 0.25113 0.25507 0.26272 Eigenvalues --- 0.26556 0.26885 0.27697 0.29143 0.30671 Eigenvalues --- 0.31994 0.33115 0.34383 0.35811 0.40109 Eigenvalues --- 0.51412 0.53131 0.60581 Eigenvectors required to have negative eigenvalues: R4 R9 D62 D64 D58 1 0.50592 0.48301 -0.22255 0.22014 0.20169 D60 D67 D71 R5 R10 1 -0.19583 0.18925 -0.18384 0.13174 0.12987 RFO step: Lambda0=1.019412422D-03 Lambda=-4.16801380D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00874232 RMS(Int)= 0.00008493 Iteration 2 RMS(Cart)= 0.00008087 RMS(Int)= 0.00004857 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004857 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62826 0.00671 0.00000 -0.00098 -0.00096 2.62730 R2 2.65666 -0.00414 0.00000 0.00147 0.00151 2.65816 R3 2.05070 0.00006 0.00000 0.00029 0.00029 2.05099 R4 3.99165 -0.00344 0.00000 0.06259 0.06264 4.05429 R5 4.44726 -0.00074 0.00000 0.01068 0.01059 4.45785 R6 2.05979 0.00025 0.00000 -0.00054 -0.00054 2.05925 R7 2.85059 0.00063 0.00000 -0.00163 -0.00163 2.84896 R8 2.62683 0.00671 0.00000 -0.00059 -0.00057 2.62627 R9 4.01781 -0.00338 0.00000 0.05412 0.05413 4.07194 R10 4.45136 -0.00071 0.00000 0.01225 0.01218 4.46354 R11 2.05926 0.00022 0.00000 -0.00039 -0.00039 2.05887 R12 2.84983 0.00058 0.00000 -0.00164 -0.00163 2.84820 R13 2.05100 0.00006 0.00000 0.00020 0.00020 2.05120 R14 2.02794 0.00113 0.00000 0.00086 0.00091 2.02886 R15 2.64715 0.00595 0.00000 -0.00119 -0.00122 2.64593 R16 2.67181 0.00063 0.00000 -0.00219 -0.00219 2.66962 R17 2.02694 0.00111 0.00000 0.00117 0.00120 2.02814 R18 2.66928 0.00073 0.00000 -0.00099 -0.00100 2.66828 R19 2.09541 -0.00026 0.00000 -0.00044 -0.00040 2.09500 R20 2.09733 0.00004 0.00000 0.00050 0.00050 2.09783 R21 2.91200 0.00014 0.00000 -0.00009 -0.00008 2.91192 R22 4.29709 -0.00015 0.00000 0.00642 0.00646 4.30355 R23 2.09449 -0.00005 0.00000 0.00045 0.00045 2.09494 R24 2.09748 0.00004 0.00000 0.00036 0.00036 2.09784 R25 2.74315 0.00082 0.00000 0.00131 0.00129 2.74445 R26 2.74321 0.00109 0.00000 0.00197 0.00192 2.74513 R27 2.07487 -0.00031 0.00000 -0.00080 -0.00079 2.07408 R28 2.07549 -0.00002 0.00000 -0.00018 -0.00018 2.07531 A1 2.05445 -0.00006 0.00000 0.00479 0.00471 2.05916 A2 2.11504 0.00016 0.00000 -0.00043 -0.00042 2.11462 A3 2.09884 -0.00003 0.00000 -0.00232 -0.00231 2.09653 A4 1.67893 0.00026 0.00000 -0.00974 -0.00972 1.66921 A5 1.55381 -0.00013 0.00000 -0.01118 -0.01109 1.54272 A6 2.10500 0.00016 0.00000 0.00144 0.00140 2.10640 A7 2.09169 -0.00032 0.00000 0.00667 0.00641 2.09811 A8 1.70971 -0.00003 0.00000 0.00269 0.00266 1.71237 A9 1.71125 0.00010 0.00000 -0.01589 -0.01578 1.69547 A10 1.38269 -0.00001 0.00000 0.00541 0.00543 1.38812 A11 2.16087 0.00059 0.00000 -0.01603 -0.01608 2.14479 A12 2.00130 0.00001 0.00000 0.00190 0.00187 2.00317 A13 1.67493 0.00022 0.00000 -0.00897 -0.00894 1.66599 A14 1.55218 -0.00015 0.00000 -0.01171 -0.01165 1.54053 A15 2.10571 0.00016 0.00000 0.00126 0.00124 2.10695 A16 2.09452 -0.00026 0.00000 0.00549 0.00529 2.09980 A17 1.71098 -0.00002 0.00000 0.00192 0.00188 1.71286 A18 1.70303 0.00015 0.00000 -0.01178 -0.01170 1.69133 A19 1.38316 -0.00001 0.00000 0.00568 0.00569 1.38885 A20 2.15130 0.00062 0.00000 -0.01166 -0.01169 2.13961 A21 2.00246 -0.00005 0.00000 0.00127 0.00128 2.00373 A22 2.05550 -0.00003 0.00000 0.00437 0.00429 2.05979 A23 2.09825 -0.00006 0.00000 -0.00216 -0.00215 2.09610 A24 2.11476 0.00015 0.00000 -0.00025 -0.00025 2.11451 A25 1.88413 -0.00026 0.00000 -0.00204 -0.00207 1.88206 A26 1.78825 0.00064 0.00000 0.00502 0.00498 1.79323 A27 2.29874 -0.00086 0.00000 0.00236 0.00209 2.30083 A28 1.93116 0.00083 0.00000 0.01077 0.01068 1.94184 A29 1.90442 -0.00066 0.00000 0.00152 0.00150 1.90592 A30 1.88068 -0.00025 0.00000 -0.00124 -0.00125 1.87942 A31 1.78863 0.00064 0.00000 0.00403 0.00399 1.79262 A32 2.30277 -0.00081 0.00000 0.00123 0.00103 2.30380 A33 1.90615 -0.00071 0.00000 0.00059 0.00060 1.90675 A34 1.93364 0.00085 0.00000 0.00938 0.00933 1.94297 A35 1.91778 -0.00004 0.00000 -0.00032 -0.00028 1.91749 A36 1.88472 0.00002 0.00000 -0.00075 -0.00074 1.88398 A37 1.96539 0.00018 0.00000 0.00432 0.00425 1.96964 A38 1.84723 -0.00003 0.00000 -0.00131 -0.00131 1.84591 A39 1.93142 -0.00006 0.00000 -0.00165 -0.00162 1.92981 A40 1.91297 -0.00008 0.00000 -0.00063 -0.00064 1.91233 A41 2.14152 -0.00007 0.00000 0.00894 0.00893 2.15045 A42 1.96514 0.00031 0.00000 0.00458 0.00452 1.96966 A43 1.91947 -0.00013 0.00000 -0.00148 -0.00146 1.91801 A44 1.88372 0.00001 0.00000 -0.00029 -0.00027 1.88345 A45 1.93149 -0.00007 0.00000 -0.00176 -0.00172 1.92977 A46 1.91318 -0.00018 0.00000 -0.00093 -0.00094 1.91225 A47 1.84644 0.00005 0.00000 -0.00041 -0.00042 1.84602 A48 1.87550 0.00029 0.00000 -0.00125 -0.00125 1.87425 A49 1.87559 0.00021 0.00000 -0.00141 -0.00141 1.87418 A50 1.86158 0.00086 0.00000 0.00028 0.00028 1.86186 A51 1.89781 -0.00017 0.00000 0.00026 0.00025 1.89806 A52 1.88911 -0.00028 0.00000 -0.00059 -0.00058 1.88853 A53 1.89798 -0.00015 0.00000 -0.00009 -0.00010 1.89788 A54 1.88856 -0.00024 0.00000 -0.00015 -0.00015 1.88840 A55 2.02243 0.00007 0.00000 0.00030 0.00031 2.02274 A56 1.80661 -0.00025 0.00000 0.00124 0.00128 1.80788 D1 -1.15688 -0.00017 0.00000 -0.00509 -0.00516 -1.16204 D2 -1.61426 -0.00046 0.00000 -0.00321 -0.00319 -1.61744 D3 -2.95570 -0.00034 0.00000 -0.00249 -0.00252 -2.95822 D4 0.64048 0.00004 0.00000 -0.02818 -0.02824 0.61224 D5 1.80074 0.00022 0.00000 0.00720 0.00717 1.80791 D6 1.34336 -0.00007 0.00000 0.00909 0.00914 1.35251 D7 0.00192 0.00005 0.00000 0.00981 0.00981 0.01173 D8 -2.68508 0.00042 0.00000 -0.01588 -0.01591 -2.70099 D9 -0.00208 -0.00002 0.00000 0.00066 0.00066 -0.00142 D10 2.95843 0.00039 0.00000 0.01260 0.01261 2.97104 D11 -2.96148 -0.00042 0.00000 -0.01172 -0.01173 -2.97321 D12 -0.00097 -0.00001 0.00000 0.00022 0.00022 -0.00075 D13 1.01924 0.00001 0.00000 -0.00254 -0.00248 1.01676 D14 3.02803 -0.00054 0.00000 0.00067 0.00068 3.02871 D15 -3.13183 0.00023 0.00000 -0.00274 -0.00273 -3.13455 D16 -1.12304 -0.00032 0.00000 0.00046 0.00044 -1.12260 D17 -1.09947 0.00026 0.00000 -0.00376 -0.00374 -1.10321 D18 0.90932 -0.00029 0.00000 -0.00056 -0.00058 0.90874 D19 -0.61313 -0.00011 0.00000 0.02851 0.02855 -0.58457 D20 -2.77591 -0.00014 0.00000 0.02861 0.02864 -2.74728 D21 1.50083 -0.00014 0.00000 0.03003 0.03005 1.53088 D22 1.16596 0.00017 0.00000 0.00896 0.00895 1.17491 D23 -0.99683 0.00014 0.00000 0.00906 0.00903 -0.98780 D24 -3.00327 0.00014 0.00000 0.01048 0.01044 -2.99282 D25 1.32665 -0.00009 0.00000 0.00413 0.00421 1.33086 D26 -0.83614 -0.00012 0.00000 0.00423 0.00429 -0.83185 D27 -2.84258 -0.00012 0.00000 0.00565 0.00570 -2.83687 D28 2.95735 0.00020 0.00000 0.00448 0.00448 2.96184 D29 0.79457 0.00016 0.00000 0.00458 0.00457 0.79913 D30 -1.21187 0.00017 0.00000 0.00600 0.00598 -1.20589 D31 1.15207 0.00017 0.00000 0.00724 0.00729 1.15936 D32 -1.80663 -0.00022 0.00000 -0.00462 -0.00459 -1.81123 D33 1.60915 0.00046 0.00000 0.00487 0.00486 1.61402 D34 -1.34955 0.00007 0.00000 -0.00699 -0.00702 -1.35657 D35 2.95004 0.00033 0.00000 0.00416 0.00418 2.95422 D36 -0.00867 -0.00006 0.00000 -0.00770 -0.00771 -0.01637 D37 -0.63383 -0.00008 0.00000 0.02534 0.02539 -0.60844 D38 2.69065 -0.00047 0.00000 0.01348 0.01350 2.70416 D39 -1.01432 -0.00004 0.00000 -0.00184 -0.00188 -1.01619 D40 -3.02385 0.00057 0.00000 -0.00386 -0.00388 -3.02773 D41 3.13668 -0.00025 0.00000 -0.00146 -0.00148 3.13519 D42 1.12714 0.00036 0.00000 -0.00348 -0.00349 1.12365 D43 1.10469 -0.00023 0.00000 -0.00056 -0.00061 1.10408 D44 -0.90485 0.00038 0.00000 -0.00258 -0.00261 -0.90746 D45 2.76231 0.00019 0.00000 -0.02176 -0.02179 2.74052 D46 -1.51384 0.00014 0.00000 -0.02389 -0.02391 -1.53775 D47 0.60069 0.00017 0.00000 -0.02247 -0.02253 0.57817 D48 0.99229 -0.00010 0.00000 -0.00529 -0.00530 0.98700 D49 2.99933 -0.00015 0.00000 -0.00742 -0.00741 2.99191 D50 -1.16933 -0.00012 0.00000 -0.00600 -0.00603 -1.17536 D51 0.83065 0.00011 0.00000 0.00056 0.00051 0.83117 D52 2.83769 0.00006 0.00000 -0.00157 -0.00160 2.83608 D53 -1.33097 0.00010 0.00000 -0.00015 -0.00022 -1.33119 D54 -0.79669 -0.00015 0.00000 -0.00185 -0.00186 -0.79855 D55 1.21034 -0.00020 0.00000 -0.00399 -0.00397 1.20637 D56 -2.95831 -0.00016 0.00000 -0.00257 -0.00259 -2.96090 D57 -0.00259 0.00002 0.00000 0.00236 0.00235 -0.00024 D58 -1.82590 -0.00072 0.00000 0.03196 0.03189 -1.79401 D59 1.92782 0.00030 0.00000 0.00670 0.00664 1.93445 D60 1.83691 0.00072 0.00000 -0.03477 -0.03472 1.80219 D61 0.01360 -0.00003 0.00000 -0.00518 -0.00517 0.00842 D62 -2.51588 0.00100 0.00000 -0.03043 -0.03043 -2.54631 D63 -1.93343 -0.00027 0.00000 -0.00318 -0.00313 -1.93655 D64 2.52645 -0.00101 0.00000 0.02642 0.02642 2.55287 D65 -0.00302 0.00001 0.00000 0.00116 0.00116 -0.00186 D66 -1.95972 0.00035 0.00000 0.00124 0.00128 -1.95845 D67 2.68746 -0.00120 0.00000 0.02398 0.02402 2.71148 D68 0.03425 0.00010 0.00000 0.00194 0.00194 0.03619 D69 1.96150 -0.00036 0.00000 -0.00301 -0.00303 1.95846 D70 -0.02944 -0.00011 0.00000 -0.00378 -0.00378 -0.03322 D71 -2.69620 0.00118 0.00000 -0.02101 -0.02104 -2.71724 D72 -1.71669 -0.00016 0.00000 -0.01178 -0.01177 -1.72846 D73 2.53575 -0.00014 0.00000 -0.01003 -0.01004 2.52570 D74 0.46459 0.00000 0.00000 -0.00764 -0.00767 0.45693 D75 0.00729 -0.00003 0.00000 -0.00358 -0.00357 0.00372 D76 2.16340 -0.00003 0.00000 -0.00349 -0.00347 2.15993 D77 -2.08977 -0.00011 0.00000 -0.00557 -0.00554 -2.09531 D78 -2.14676 -0.00006 0.00000 -0.00507 -0.00508 -2.15184 D79 0.00936 -0.00006 0.00000 -0.00498 -0.00498 0.00438 D80 2.03938 -0.00014 0.00000 -0.00706 -0.00706 2.03232 D81 2.10562 0.00007 0.00000 -0.00214 -0.00216 2.10346 D82 -2.02145 0.00006 0.00000 -0.00205 -0.00206 -2.02351 D83 0.00857 -0.00002 0.00000 -0.00413 -0.00414 0.00443 D84 1.20541 -0.00017 0.00000 0.00725 0.00725 1.21266 D85 -0.05129 -0.00020 0.00000 -0.00417 -0.00416 -0.05546 D86 1.99271 -0.00001 0.00000 -0.00399 -0.00401 1.98871 D87 -2.07991 -0.00023 0.00000 -0.00384 -0.00384 -2.08375 D88 0.04949 0.00020 0.00000 0.00486 0.00486 0.05435 D89 -1.99440 0.00002 0.00000 0.00445 0.00447 -1.98993 D90 2.07848 0.00020 0.00000 0.00424 0.00425 2.08273 D91 -1.56603 -0.00045 0.00000 0.00338 0.00341 -1.56262 D92 0.45461 0.00040 0.00000 0.00381 0.00382 0.45843 D93 2.58558 0.00001 0.00000 0.00374 0.00376 2.58934 Item Value Threshold Converged? Maximum Force 0.006714 0.000450 NO RMS Force 0.001039 0.000300 NO Maximum Displacement 0.042707 0.001800 NO RMS Displacement 0.008746 0.001200 NO Predicted change in Energy= 3.079343D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.024125 -0.710931 -0.691477 2 6 0 -1.090996 -1.356253 0.112130 3 6 0 -1.102290 1.355464 0.100277 4 6 0 -2.029043 0.695684 -0.698006 5 1 0 -2.620279 -1.261042 -1.412544 6 1 0 -2.628665 1.234554 -1.424828 7 6 0 0.627233 -0.704868 -0.995247 8 1 0 0.361730 -1.425830 -1.745176 9 6 0 0.626156 0.695269 -1.004118 10 1 0 0.354027 1.408412 -1.758592 11 1 0 -0.947362 2.429390 0.001749 12 1 0 -0.931210 -2.430729 0.025926 13 6 0 -0.697756 0.777810 1.432318 14 1 0 0.295843 1.171183 1.727399 15 1 0 -1.409608 1.151802 2.197676 16 6 0 -0.694088 -0.763089 1.440096 17 1 0 0.300041 -1.148660 1.743452 18 1 0 -1.407590 -1.132658 2.206076 19 8 0 1.701939 -1.163643 -0.201358 20 8 0 1.697822 1.166596 -0.214748 21 6 0 2.368171 0.005609 0.344677 22 1 0 2.233821 0.011693 1.433964 23 1 0 3.407393 0.005438 -0.010394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390307 0.000000 3 C 2.397216 2.711766 0.000000 4 C 1.406639 2.397227 1.389761 0.000000 5 H 1.085338 2.161574 3.382162 2.165387 0.000000 6 H 2.165222 3.382151 2.161108 1.085448 2.495640 7 C 2.668711 2.145437 2.904547 3.017566 3.321114 8 H 2.704380 2.358991 3.644811 3.363508 3.005025 9 C 3.016477 2.898855 2.154778 2.672786 3.812257 10 H 3.359458 3.637453 2.362002 2.704043 4.011512 11 H 3.391400 3.789974 1.089508 2.159959 4.291638 12 H 2.160286 1.089708 3.790786 3.391722 2.508051 13 C 2.913093 2.540031 1.507205 2.513434 3.993276 14 H 3.843899 3.304595 2.153198 3.393196 4.927344 15 H 3.492078 3.277401 2.129556 2.996117 4.507908 16 C 2.513030 1.507605 2.539687 2.912319 3.477891 17 H 3.394441 2.153901 3.307143 3.845381 4.301303 18 H 2.992287 2.129515 3.273889 3.487511 3.818574 19 O 3.785329 2.817066 3.781611 4.198093 4.489769 20 O 4.195864 3.774801 2.824100 3.787455 5.096483 21 C 4.569389 3.724860 3.731748 4.571530 5.438461 22 H 4.813500 3.830526 3.835893 4.815095 5.769293 23 H 5.520729 4.701566 4.708722 5.523051 6.316868 6 7 8 9 10 6 H 0.000000 7 C 3.814023 0.000000 8 H 4.015312 1.073626 0.000000 9 C 3.325911 1.400166 2.262333 0.000000 10 H 3.006339 2.263468 2.834284 1.073246 0.000000 11 H 2.507895 3.646494 4.430371 2.548509 2.415534 12 H 4.291893 2.539712 2.412119 3.641187 4.424403 13 C 3.478550 3.137994 4.009365 2.774126 3.418452 14 H 4.300383 3.322979 4.336772 2.792272 3.494537 15 H 3.823021 4.217903 5.032684 3.821550 4.339161 16 C 3.992613 2.771313 3.420516 3.137520 4.005691 17 H 4.928999 2.793650 3.500165 3.324991 4.336570 18 H 4.503131 3.817326 4.339221 4.216964 5.027815 19 O 5.099251 1.412702 2.061135 2.292878 3.295043 20 O 4.493040 2.292971 3.293634 1.411993 2.060998 21 C 5.441492 2.308904 3.231456 2.308571 3.232394 22 H 5.771642 2.999275 3.959561 2.999351 3.959401 23 H 6.320233 3.033770 3.786035 3.032925 3.787819 11 12 13 14 15 11 H 0.000000 12 H 4.860206 0.000000 13 C 2.199215 3.511006 0.000000 14 H 2.471135 4.168266 1.108627 0.000000 15 H 2.582247 4.216621 1.110125 1.769209 0.000000 16 C 3.510685 2.199347 1.540923 2.191783 2.180070 17 H 4.170370 2.471756 2.191732 2.319902 2.901956 18 H 4.214149 2.581662 2.180013 2.904910 2.284477 19 O 4.468773 2.930979 3.492373 3.338955 4.560524 20 O 2.939135 4.462116 2.933048 2.395308 3.933972 21 C 4.121295 4.113789 3.343526 2.750460 4.361076 22 H 4.244575 4.238563 3.030029 2.277340 3.893287 23 H 4.983932 4.975912 4.419301 3.749751 5.421552 16 17 18 19 20 16 C 0.000000 17 H 1.108594 0.000000 18 H 1.110132 1.769260 0.000000 19 O 2.931852 2.397463 3.932666 0.000000 20 O 3.490476 3.338974 4.559665 2.330282 0.000000 21 C 3.341896 2.750649 4.360829 1.452298 1.452659 22 H 3.028691 2.276336 3.894299 2.082928 2.083109 23 H 4.417771 3.750140 5.421444 2.076486 2.076700 21 22 23 21 C 0.000000 22 H 1.097557 0.000000 23 H 1.098206 1.861043 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 2.022272 0.708725 -0.701711 2 6 0 1.093659 1.355831 0.105683 3 6 0 1.103280 -1.355907 0.097908 4 6 0 2.026320 -0.697901 -0.706120 5 1 0 2.615048 1.257379 -1.426663 6 1 0 2.621888 -1.238237 -1.435185 7 6 0 -0.630612 0.703796 -0.991877 8 1 0 -0.368529 1.423457 -1.744255 9 6 0 -0.630412 -0.696353 -0.998618 10 1 0 -0.362579 -1.410807 -1.753389 11 1 0 0.947211 -2.429888 0.001813 12 1 0 0.934071 2.430271 0.018661 13 6 0 0.705924 -0.775983 1.431122 14 1 0 -0.286382 -1.168308 1.731892 15 1 0 1.421469 -1.149238 2.193391 16 6 0 0.703212 0.764928 1.436569 17 1 0 -0.289119 1.151559 1.744429 18 1 0 1.420851 1.135233 2.198318 19 8 0 -1.700960 1.164426 -0.193189 20 8 0 -1.698297 -1.165833 -0.203047 21 6 0 -2.365079 -0.003592 0.358036 22 1 0 -2.225149 -0.008100 1.446627 23 1 0 -3.406108 -0.003336 0.008297 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8999792 1.0957128 1.0210376 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.2426302424 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\y3com\exercise (2)\E2exoTSPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001775 -0.001253 0.000446 Ang= 0.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.544920063703E-02 A.U. after 15 cycles NFock= 14 Conv=0.78D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000632706 -0.001592803 0.000687405 2 6 -0.001930736 0.000086606 0.000409799 3 6 -0.001808765 -0.000068367 0.000334069 4 6 0.000572945 0.001570800 0.000628883 5 1 0.000094195 0.000003651 -0.000087346 6 1 0.000092726 -0.000002110 -0.000083871 7 6 0.001305088 0.001520839 -0.001009358 8 1 -0.000016812 -0.000035670 0.000247865 9 6 0.001268595 -0.001528434 -0.000854687 10 1 -0.000054472 0.000032866 0.000231590 11 1 0.000103029 -0.000071723 -0.000080726 12 1 0.000122847 0.000095894 -0.000091498 13 6 0.000102244 -0.000007424 -0.000159130 14 1 0.000031529 0.000011337 0.000060309 15 1 -0.000022526 0.000008054 -0.000030234 16 6 0.000102905 -0.000012766 -0.000160206 17 1 0.000003500 -0.000011541 0.000026297 18 1 -0.000015352 -0.000010406 -0.000023891 19 8 -0.000292301 -0.000012044 -0.000032990 20 8 -0.000239343 -0.000021547 -0.000004498 21 6 -0.000033336 0.000026923 0.000004113 22 1 -0.000027615 0.000012390 -0.000021275 23 1 0.000008948 0.000005476 0.000009380 ------------------------------------------------------------------- Cartesian Forces: Max 0.001930736 RMS 0.000590246 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001072740 RMS 0.000203268 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.08268 0.00161 0.00230 0.00347 0.00489 Eigenvalues --- 0.00873 0.00943 0.01040 0.01214 0.01454 Eigenvalues --- 0.01549 0.01631 0.01825 0.01936 0.02033 Eigenvalues --- 0.02178 0.02453 0.02739 0.02887 0.03100 Eigenvalues --- 0.03691 0.03885 0.04488 0.04858 0.05049 Eigenvalues --- 0.05221 0.05404 0.05515 0.05678 0.06018 Eigenvalues --- 0.06438 0.06521 0.07494 0.07801 0.10176 Eigenvalues --- 0.10240 0.10366 0.10984 0.13280 0.16983 Eigenvalues --- 0.22100 0.22522 0.22769 0.23262 0.23507 Eigenvalues --- 0.23940 0.24736 0.25113 0.25508 0.26276 Eigenvalues --- 0.26560 0.26888 0.27698 0.29158 0.30674 Eigenvalues --- 0.31996 0.33121 0.34412 0.35883 0.40133 Eigenvalues --- 0.51414 0.53143 0.60633 Eigenvectors required to have negative eigenvalues: R4 R9 D62 D64 D58 1 -0.51084 -0.48298 0.21797 -0.21336 -0.19404 D60 D67 D71 R5 R2 1 0.19154 -0.18862 0.18128 -0.14149 -0.14113 RFO step: Lambda0=4.847139321D-05 Lambda=-1.68091764D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00241798 RMS(Int)= 0.00000513 Iteration 2 RMS(Cart)= 0.00000436 RMS(Int)= 0.00000277 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000277 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62730 -0.00107 0.00000 0.00100 0.00100 2.62830 R2 2.65816 0.00104 0.00000 -0.00054 -0.00054 2.65763 R3 2.05099 0.00000 0.00000 -0.00006 -0.00006 2.05093 R4 4.05429 0.00095 0.00000 -0.00851 -0.00851 4.04578 R5 4.45785 0.00032 0.00000 0.00266 0.00266 4.46051 R6 2.05925 -0.00007 0.00000 -0.00007 -0.00007 2.05917 R7 2.84896 -0.00012 0.00000 -0.00004 -0.00004 2.84892 R8 2.62627 -0.00102 0.00000 0.00121 0.00121 2.62748 R9 4.07194 0.00090 0.00000 -0.01215 -0.01215 4.05979 R10 4.46354 0.00029 0.00000 0.00114 0.00114 4.46467 R11 2.05887 -0.00005 0.00000 0.00000 0.00000 2.05887 R12 2.84820 -0.00009 0.00000 0.00019 0.00019 2.84839 R13 2.05120 0.00000 0.00000 -0.00010 -0.00010 2.05110 R14 2.02886 -0.00023 0.00000 -0.00010 -0.00010 2.02876 R15 2.64593 -0.00097 0.00000 0.00124 0.00124 2.64717 R16 2.66962 -0.00019 0.00000 0.00000 0.00000 2.66962 R17 2.02814 -0.00020 0.00000 0.00004 0.00005 2.02819 R18 2.66828 -0.00016 0.00000 0.00015 0.00014 2.66842 R19 2.09500 0.00006 0.00000 -0.00002 -0.00002 2.09498 R20 2.09783 0.00000 0.00000 0.00001 0.00001 2.09784 R21 2.91192 0.00005 0.00000 0.00004 0.00004 2.91196 R22 4.30355 0.00003 0.00000 -0.01021 -0.01020 4.29335 R23 2.09494 0.00001 0.00000 -0.00005 -0.00005 2.09489 R24 2.09784 0.00000 0.00000 -0.00002 -0.00002 2.09782 R25 2.74445 -0.00012 0.00000 -0.00006 -0.00006 2.74439 R26 2.74513 -0.00018 0.00000 -0.00033 -0.00034 2.74479 R27 2.07408 0.00003 0.00000 0.00005 0.00005 2.07413 R28 2.07531 0.00001 0.00000 -0.00002 -0.00002 2.07529 A1 2.05916 -0.00002 0.00000 -0.00087 -0.00087 2.05829 A2 2.11462 0.00000 0.00000 -0.00001 -0.00001 2.11461 A3 2.09653 0.00001 0.00000 0.00057 0.00057 2.09709 A4 1.66921 -0.00004 0.00000 0.00095 0.00095 1.67016 A5 1.54272 0.00004 0.00000 0.00137 0.00138 1.54410 A6 2.10640 -0.00005 0.00000 -0.00027 -0.00026 2.10614 A7 2.09811 0.00006 0.00000 -0.00099 -0.00100 2.09711 A8 1.71237 -0.00002 0.00000 -0.00156 -0.00157 1.71081 A9 1.69547 -0.00003 0.00000 0.00314 0.00314 1.69861 A10 1.38812 -0.00001 0.00000 -0.00181 -0.00181 1.38631 A11 2.14479 -0.00015 0.00000 0.00277 0.00277 2.14756 A12 2.00317 0.00002 0.00000 0.00022 0.00022 2.00339 A13 1.66599 -0.00004 0.00000 0.00158 0.00158 1.66757 A14 1.54053 0.00003 0.00000 0.00166 0.00167 1.54221 A15 2.10695 -0.00004 0.00000 -0.00033 -0.00033 2.10662 A16 2.09980 0.00005 0.00000 -0.00144 -0.00145 2.09835 A17 1.71286 -0.00002 0.00000 -0.00168 -0.00169 1.71117 A18 1.69133 -0.00004 0.00000 0.00408 0.00408 1.69542 A19 1.38885 -0.00001 0.00000 -0.00192 -0.00192 1.38694 A20 2.13961 -0.00014 0.00000 0.00403 0.00403 2.14364 A21 2.00373 0.00003 0.00000 0.00017 0.00017 2.00391 A22 2.05979 -0.00004 0.00000 -0.00102 -0.00102 2.05877 A23 2.09610 0.00002 0.00000 0.00068 0.00068 2.09679 A24 2.11451 0.00000 0.00000 0.00001 0.00001 2.11452 A25 1.88206 0.00004 0.00000 -0.00016 -0.00016 1.88190 A26 1.79323 -0.00015 0.00000 -0.00187 -0.00187 1.79136 A27 2.30083 0.00023 0.00000 -0.00076 -0.00076 2.30006 A28 1.94184 -0.00016 0.00000 -0.00127 -0.00127 1.94056 A29 1.90592 0.00011 0.00000 -0.00031 -0.00031 1.90561 A30 1.87942 0.00005 0.00000 0.00047 0.00047 1.87989 A31 1.79262 -0.00015 0.00000 -0.00180 -0.00180 1.79081 A32 2.30380 0.00019 0.00000 -0.00144 -0.00145 2.30235 A33 1.90675 0.00012 0.00000 -0.00035 -0.00035 1.90640 A34 1.94297 -0.00015 0.00000 -0.00143 -0.00143 1.94154 A35 1.91749 0.00000 0.00000 0.00053 0.00053 1.91802 A36 1.88398 -0.00002 0.00000 -0.00007 -0.00007 1.88391 A37 1.96964 0.00000 0.00000 -0.00072 -0.00072 1.96892 A38 1.84591 0.00001 0.00000 0.00001 0.00001 1.84593 A39 1.92981 -0.00001 0.00000 0.00029 0.00028 1.93009 A40 1.91233 0.00001 0.00000 -0.00001 0.00000 1.91233 A41 2.15045 0.00002 0.00000 -0.00342 -0.00343 2.14702 A42 1.96966 -0.00001 0.00000 -0.00079 -0.00080 1.96886 A43 1.91801 0.00002 0.00000 0.00022 0.00022 1.91823 A44 1.88345 -0.00002 0.00000 0.00021 0.00021 1.88366 A45 1.92977 -0.00001 0.00000 0.00037 0.00037 1.93014 A46 1.91225 0.00003 0.00000 0.00008 0.00008 1.91233 A47 1.84602 0.00000 0.00000 -0.00004 -0.00004 1.84598 A48 1.87425 -0.00004 0.00000 0.00028 0.00028 1.87452 A49 1.87418 -0.00004 0.00000 0.00030 0.00030 1.87448 A50 1.86186 -0.00015 0.00000 -0.00004 -0.00004 1.86182 A51 1.89806 0.00003 0.00000 -0.00002 -0.00002 1.89805 A52 1.88853 0.00006 0.00000 0.00006 0.00006 1.88859 A53 1.89788 0.00002 0.00000 -0.00011 -0.00012 1.89776 A54 1.88840 0.00005 0.00000 0.00007 0.00007 1.88847 A55 2.02274 -0.00002 0.00000 0.00004 0.00004 2.02278 A56 1.80788 0.00010 0.00000 0.00350 0.00351 1.81139 D1 -1.16204 0.00002 0.00000 0.00092 0.00091 -1.16113 D2 -1.61744 0.00010 0.00000 0.00100 0.00101 -1.61644 D3 -2.95822 0.00008 0.00000 0.00224 0.00224 -2.95598 D4 0.61224 -0.00003 0.00000 0.00498 0.00498 0.61722 D5 1.80791 -0.00006 0.00000 -0.00106 -0.00106 1.80685 D6 1.35251 0.00002 0.00000 -0.00097 -0.00097 1.35154 D7 0.01173 0.00001 0.00000 0.00026 0.00026 0.01199 D8 -2.70099 -0.00011 0.00000 0.00300 0.00300 -2.69799 D9 -0.00142 0.00001 0.00000 0.00028 0.00029 -0.00113 D10 2.97104 -0.00007 0.00000 -0.00187 -0.00187 2.96917 D11 -2.97321 0.00008 0.00000 0.00230 0.00230 -2.97092 D12 -0.00075 0.00001 0.00000 0.00014 0.00014 -0.00062 D13 1.01676 0.00004 0.00000 0.00034 0.00034 1.01710 D14 3.02871 0.00011 0.00000 -0.00094 -0.00094 3.02777 D15 -3.13455 -0.00002 0.00000 -0.00004 -0.00004 -3.13459 D16 -1.12260 0.00005 0.00000 -0.00131 -0.00132 -1.12392 D17 -1.10321 -0.00001 0.00000 0.00055 0.00055 -1.10266 D18 0.90874 0.00006 0.00000 -0.00072 -0.00072 0.90801 D19 -0.58457 0.00002 0.00000 -0.00435 -0.00435 -0.58892 D20 -2.74728 0.00003 0.00000 -0.00443 -0.00443 -2.75171 D21 1.53088 0.00004 0.00000 -0.00461 -0.00461 1.52627 D22 1.17491 -0.00004 0.00000 -0.00153 -0.00153 1.17337 D23 -0.98780 -0.00003 0.00000 -0.00161 -0.00161 -0.98941 D24 -2.99282 -0.00002 0.00000 -0.00179 -0.00179 -2.99462 D25 1.33086 0.00000 0.00000 -0.00087 -0.00087 1.32998 D26 -0.83185 0.00002 0.00000 -0.00095 -0.00095 -0.83280 D27 -2.83687 0.00002 0.00000 -0.00113 -0.00113 -2.83801 D28 2.96184 -0.00007 0.00000 -0.00167 -0.00167 2.96017 D29 0.79913 -0.00006 0.00000 -0.00175 -0.00175 0.79739 D30 -1.20589 -0.00006 0.00000 -0.00193 -0.00193 -1.20782 D31 1.15936 -0.00002 0.00000 -0.00038 -0.00038 1.15898 D32 -1.81123 0.00006 0.00000 0.00173 0.00174 -1.80949 D33 1.61402 -0.00009 0.00000 -0.00030 -0.00030 1.61372 D34 -1.35657 -0.00001 0.00000 0.00182 0.00181 -1.35476 D35 2.95422 -0.00007 0.00000 -0.00147 -0.00147 2.95275 D36 -0.01637 0.00000 0.00000 0.00065 0.00065 -0.01572 D37 -0.60844 0.00004 0.00000 -0.00585 -0.00584 -0.61428 D38 2.70416 0.00011 0.00000 -0.00373 -0.00373 2.70043 D39 -1.01619 -0.00003 0.00000 -0.00053 -0.00053 -1.01672 D40 -3.02773 -0.00011 0.00000 0.00051 0.00050 -3.02723 D41 3.13519 0.00003 0.00000 -0.00020 -0.00020 3.13499 D42 1.12365 -0.00006 0.00000 0.00083 0.00083 1.12448 D43 1.10408 0.00001 0.00000 -0.00093 -0.00093 1.10315 D44 -0.90746 -0.00008 0.00000 0.00011 0.00010 -0.90735 D45 2.74052 -0.00004 0.00000 0.00631 0.00631 2.74682 D46 -1.53775 -0.00003 0.00000 0.00656 0.00656 -1.53119 D47 0.57817 -0.00003 0.00000 0.00606 0.00605 0.58422 D48 0.98700 0.00002 0.00000 0.00227 0.00227 0.98926 D49 2.99191 0.00002 0.00000 0.00252 0.00252 2.99443 D50 -1.17536 0.00002 0.00000 0.00201 0.00201 -1.17334 D51 0.83117 -0.00001 0.00000 0.00175 0.00175 0.83291 D52 2.83608 -0.00001 0.00000 0.00201 0.00200 2.83809 D53 -1.33119 0.00000 0.00000 0.00150 0.00150 -1.32969 D54 -0.79855 0.00005 0.00000 0.00209 0.00208 -0.79647 D55 1.20637 0.00006 0.00000 0.00234 0.00234 1.20871 D56 -2.96090 0.00006 0.00000 0.00183 0.00183 -2.95907 D57 -0.00024 -0.00001 0.00000 0.00009 0.00009 -0.00015 D58 -1.79401 0.00018 0.00000 -0.00896 -0.00896 -1.80297 D59 1.93445 -0.00010 0.00000 -0.00194 -0.00194 1.93251 D60 1.80219 -0.00018 0.00000 0.00759 0.00760 1.80978 D61 0.00842 0.00000 0.00000 -0.00146 -0.00146 0.00697 D62 -2.54631 -0.00028 0.00000 0.00557 0.00557 -2.54074 D63 -1.93655 0.00010 0.00000 0.00248 0.00249 -1.93407 D64 2.55287 0.00029 0.00000 -0.00657 -0.00656 2.54630 D65 -0.00186 0.00001 0.00000 0.00046 0.00046 -0.00140 D66 -1.95845 -0.00004 0.00000 0.00195 0.00195 -1.95649 D67 2.71148 0.00032 0.00000 -0.00313 -0.00313 2.70835 D68 0.03619 -0.00003 0.00000 0.00074 0.00074 0.03693 D69 1.95846 0.00005 0.00000 -0.00195 -0.00196 1.95651 D70 -0.03322 0.00002 0.00000 -0.00147 -0.00147 -0.03469 D71 -2.71724 -0.00030 0.00000 0.00409 0.00410 -2.71315 D72 -1.72846 0.00003 0.00000 0.00410 0.00410 -1.72436 D73 2.52570 0.00004 0.00000 0.00391 0.00390 2.52961 D74 0.45693 0.00003 0.00000 0.00375 0.00375 0.46068 D75 0.00372 0.00000 0.00000 -0.00102 -0.00101 0.00270 D76 2.15993 0.00001 0.00000 -0.00103 -0.00102 2.15891 D77 -2.09531 0.00001 0.00000 -0.00081 -0.00081 -2.09612 D78 -2.15184 0.00000 0.00000 -0.00140 -0.00140 -2.15324 D79 0.00438 0.00001 0.00000 -0.00141 -0.00141 0.00297 D80 2.03232 0.00002 0.00000 -0.00119 -0.00119 2.03113 D81 2.10346 -0.00001 0.00000 -0.00157 -0.00158 2.10188 D82 -2.02351 -0.00001 0.00000 -0.00158 -0.00158 -2.02510 D83 0.00443 0.00000 0.00000 -0.00137 -0.00137 0.00306 D84 1.21266 0.00003 0.00000 -0.00196 -0.00195 1.21071 D85 -0.05546 0.00005 0.00000 -0.00162 -0.00162 -0.05708 D86 1.98871 0.00000 0.00000 -0.00178 -0.00179 1.98692 D87 -2.08375 0.00003 0.00000 -0.00171 -0.00171 -2.08546 D88 0.05435 -0.00004 0.00000 0.00189 0.00189 0.05624 D89 -1.98993 0.00000 0.00000 0.00199 0.00199 -1.98794 D90 2.08273 -0.00003 0.00000 0.00197 0.00197 2.08470 D91 -1.56262 0.00008 0.00000 -0.00181 -0.00181 -1.56443 D92 0.45843 -0.00008 0.00000 -0.00192 -0.00192 0.45650 D93 2.58934 0.00000 0.00000 -0.00189 -0.00190 2.58744 Item Value Threshold Converged? Maximum Force 0.001073 0.000450 NO RMS Force 0.000203 0.000300 YES Maximum Displacement 0.011975 0.001800 NO RMS Displacement 0.002419 0.001200 NO Predicted change in Energy= 1.584523D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.023913 -0.710732 -0.689808 2 6 0 -1.087808 -1.355418 0.111762 3 6 0 -1.097806 1.354244 0.099350 4 6 0 -2.028359 0.695600 -0.696563 5 1 0 -2.620759 -1.261275 -1.409924 6 1 0 -2.628361 1.235168 -1.422471 7 6 0 0.624614 -0.705109 -0.996530 8 1 0 0.363348 -1.425369 -1.748542 9 6 0 0.623172 0.695684 -1.005159 10 1 0 0.355791 1.407734 -1.762394 11 1 0 -0.941276 2.427827 -0.000367 12 1 0 -0.926680 -2.429546 0.024214 13 6 0 -0.696477 0.777601 1.432912 14 1 0 0.296133 1.171301 1.730836 15 1 0 -1.410703 1.151588 2.196064 16 6 0 -0.692790 -0.763319 1.440740 17 1 0 0.300729 -1.149237 1.745553 18 1 0 -1.407569 -1.132961 2.205475 19 8 0 1.699179 -1.163326 -0.202127 20 8 0 1.694891 1.166712 -0.215547 21 6 0 2.364182 0.005979 0.345208 22 1 0 2.227483 0.012151 1.434230 23 1 0 3.404143 0.005904 -0.007660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390837 0.000000 3 C 2.396784 2.709709 0.000000 4 C 1.406355 2.396811 1.390402 0.000000 5 H 1.085306 2.162020 3.382046 2.165452 0.000000 6 H 2.165336 3.382058 2.161647 1.085393 2.496487 7 C 2.666234 2.140935 2.899761 3.015000 3.318533 8 H 2.707515 2.360398 3.643614 3.365327 3.007737 9 C 3.014053 2.895166 2.148350 2.669428 3.810068 10 H 3.361745 3.637506 2.362604 2.706898 4.013439 11 H 3.390868 3.787742 1.089507 2.160335 4.291502 12 H 2.160571 1.089668 3.788403 3.391128 2.508289 13 C 2.912587 2.539360 1.507305 2.513025 3.992693 14 H 3.845020 3.304694 2.153666 3.394380 4.928494 15 H 3.488914 3.276226 2.129596 2.992777 4.504364 16 C 2.512746 1.507582 2.539181 2.912088 3.477257 17 H 3.395178 2.154024 3.306554 3.846037 4.301707 18 H 2.990121 2.129640 3.273821 3.485806 3.815679 19 O 3.782075 2.811178 3.775205 4.194593 4.486673 20 O 4.192759 3.769840 2.816645 3.783638 5.093771 21 C 4.565119 3.718082 3.723388 4.566758 5.434709 22 H 4.807127 3.822345 3.826312 4.808282 5.763357 23 H 5.517489 4.695219 4.700746 5.519270 6.314391 6 7 8 9 10 6 H 0.000000 7 C 3.811554 0.000000 8 H 4.016852 1.073572 0.000000 9 C 3.322297 1.400820 2.262519 0.000000 10 H 3.008403 2.263386 2.833146 1.073271 0.000000 11 H 2.508200 3.641379 4.427785 2.541146 2.414066 12 H 4.291707 2.534190 2.411475 3.637130 4.422829 13 C 3.477751 3.137818 4.012226 2.773513 3.422618 14 H 4.301172 3.326761 4.342036 2.796218 3.501730 15 H 3.818831 4.216929 5.034667 3.819990 4.342291 16 C 3.992288 2.771142 3.424217 3.137335 4.009122 17 H 4.929638 2.796636 3.505549 3.327780 4.341293 18 H 4.501152 3.816499 4.342338 4.216163 5.030761 19 O 5.096039 1.412703 2.060221 2.293157 3.293853 20 O 4.489082 2.293282 3.292714 1.412069 2.060101 21 C 5.437010 2.309113 3.230462 2.308744 3.231182 22 H 5.765044 2.998708 3.958725 2.998608 3.958445 23 H 6.316952 3.034664 3.784924 3.033909 3.786379 11 12 13 14 15 11 H 0.000000 12 H 4.857457 0.000000 13 C 2.199423 3.510444 0.000000 14 H 2.471255 4.168204 1.108618 0.000000 15 H 2.583302 4.216127 1.110128 1.769213 0.000000 16 C 3.510263 2.199446 1.540945 2.192003 2.180088 17 H 4.169676 2.471585 2.192001 2.320589 2.902715 18 H 4.214544 2.582689 2.180081 2.904739 2.284571 19 O 4.461960 2.923984 3.489946 3.339965 4.558674 20 O 2.930203 4.456815 2.930439 2.396863 3.932024 21 C 4.112277 4.106652 3.338583 2.748593 4.357504 22 H 4.234925 4.230694 3.022493 2.271941 3.887815 23 H 4.974780 4.968748 4.414278 3.747031 5.417724 16 17 18 19 20 16 C 0.000000 17 H 1.108568 0.000000 18 H 1.110119 1.769202 0.000000 19 O 2.929255 2.397774 3.930567 0.000000 20 O 3.488457 3.339644 4.557972 2.330081 0.000000 21 C 3.337227 2.748331 4.357050 1.452267 1.452480 22 H 3.021488 2.271151 3.888407 2.082911 2.082890 23 H 4.412984 3.746903 5.417338 2.076492 2.076592 21 22 23 21 C 0.000000 22 H 1.097585 0.000000 23 H 1.098197 1.861078 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 2.021799 0.707338 -0.700863 2 6 0 1.090486 1.354801 0.104045 3 6 0 1.098018 -1.354891 0.098142 4 6 0 2.024963 -0.699009 -0.704235 5 1 0 2.615345 1.255602 -1.425431 6 1 0 2.620668 -1.240870 -1.431972 7 6 0 -0.628305 0.703353 -0.993670 8 1 0 -0.370352 1.421559 -1.748784 9 6 0 -0.628150 -0.697457 -0.998914 10 1 0 -0.365378 -1.411575 -1.755814 11 1 0 0.940016 -2.428571 0.001848 12 1 0 0.929853 2.428858 0.014743 13 6 0 0.704206 -0.774667 1.432391 14 1 0 -0.287175 -1.166753 1.736471 15 1 0 1.422096 -1.147450 2.192688 16 6 0 0.701925 0.766271 1.436507 17 1 0 -0.289638 1.153816 1.745593 18 1 0 1.421036 1.137118 2.196584 19 8 0 -1.698279 1.164455 -0.194751 20 8 0 -1.696127 -1.165612 -0.202551 21 6 0 -2.361435 -0.002925 0.358896 22 1 0 -2.219028 -0.006588 1.447197 23 1 0 -3.403234 -0.002768 0.011490 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8999963 1.0978312 1.0232050 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3656905020 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\y3com\exercise (2)\E2exoTSPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000450 0.000124 0.000137 Ang= 0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.543276190768E-02 A.U. after 14 cycles NFock= 13 Conv=0.78D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016372 -0.000047301 0.000031537 2 6 -0.000106176 -0.000008472 0.000036552 3 6 -0.000010669 0.000005677 0.000009222 4 6 -0.000014015 0.000025567 0.000000558 5 1 0.000003849 -0.000000592 -0.000003030 6 1 0.000002133 0.000000120 -0.000001344 7 6 0.000080389 0.000038738 -0.000054513 8 1 0.000009719 -0.000003360 0.000016425 9 6 0.000017116 -0.000037120 0.000009007 10 1 -0.000010140 0.000003628 -0.000001580 11 1 -0.000003000 0.000001468 0.000002632 12 1 0.000009675 0.000011425 -0.000008173 13 6 0.000001792 0.000009460 -0.000009697 14 1 0.000004140 0.000004171 0.000008852 15 1 -0.000001984 -0.000000219 -0.000003236 16 6 0.000002585 -0.000008408 -0.000016638 17 1 0.000001142 -0.000002736 0.000002562 18 1 -0.000003224 0.000000832 -0.000001749 19 8 -0.000018694 0.000007517 -0.000013859 20 8 0.000016321 0.000001773 -0.000000379 21 6 0.000006805 -0.000001466 0.000008466 22 1 -0.000005680 -0.000001099 -0.000013285 23 1 0.000001545 0.000000398 0.000001670 ------------------------------------------------------------------- Cartesian Forces: Max 0.000106176 RMS 0.000021764 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000055503 RMS 0.000007747 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.08050 0.00160 0.00198 0.00333 0.00488 Eigenvalues --- 0.00873 0.00939 0.01047 0.01196 0.01467 Eigenvalues --- 0.01535 0.01565 0.01829 0.01930 0.02033 Eigenvalues --- 0.02185 0.02450 0.02733 0.02886 0.03101 Eigenvalues --- 0.03693 0.03793 0.04472 0.04851 0.05051 Eigenvalues --- 0.05220 0.05412 0.05513 0.05678 0.06018 Eigenvalues --- 0.06440 0.06522 0.07500 0.07804 0.10188 Eigenvalues --- 0.10241 0.10365 0.10983 0.13279 0.16999 Eigenvalues --- 0.22098 0.22527 0.22770 0.23261 0.23517 Eigenvalues --- 0.23938 0.24739 0.25113 0.25509 0.26279 Eigenvalues --- 0.26562 0.26889 0.27699 0.29174 0.30688 Eigenvalues --- 0.31997 0.33122 0.34438 0.35983 0.40187 Eigenvalues --- 0.51416 0.53155 0.60747 Eigenvectors required to have negative eigenvalues: R4 R9 D62 D64 D58 1 -0.51342 -0.48652 0.21471 -0.20797 -0.18914 D60 D67 D71 R10 R5 1 0.18777 -0.18723 0.17967 -0.15089 -0.15079 RFO step: Lambda0=6.113604824D-08 Lambda=-2.14270432D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00039872 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62830 -0.00004 0.00000 -0.00005 -0.00005 2.62825 R2 2.65763 0.00003 0.00000 -0.00003 -0.00003 2.65760 R3 2.05093 0.00000 0.00000 0.00002 0.00002 2.05095 R4 4.04578 0.00006 0.00000 0.00188 0.00188 4.04766 R5 4.46051 0.00002 0.00000 0.00074 0.00074 4.46124 R6 2.05917 -0.00001 0.00000 -0.00007 -0.00007 2.05911 R7 2.84892 -0.00001 0.00000 -0.00011 -0.00011 2.84881 R8 2.62748 0.00001 0.00000 0.00021 0.00021 2.62769 R9 4.05979 0.00002 0.00000 -0.00248 -0.00248 4.05731 R10 4.46467 0.00001 0.00000 -0.00059 -0.00059 4.46408 R11 2.05887 0.00000 0.00000 0.00003 0.00003 2.05890 R12 2.84839 -0.00001 0.00000 0.00006 0.00006 2.84845 R13 2.05110 0.00000 0.00000 -0.00003 -0.00003 2.05107 R14 2.02876 -0.00001 0.00000 -0.00008 -0.00008 2.02867 R15 2.64717 -0.00002 0.00000 0.00006 0.00006 2.64723 R16 2.66962 -0.00002 0.00000 -0.00019 -0.00019 2.66943 R17 2.02819 0.00000 0.00000 0.00010 0.00010 2.02829 R18 2.66842 0.00001 0.00000 0.00016 0.00016 2.66859 R19 2.09498 0.00001 0.00000 -0.00002 -0.00002 2.09497 R20 2.09784 0.00000 0.00000 0.00002 0.00002 2.09785 R21 2.91196 0.00001 0.00000 0.00004 0.00004 2.91200 R22 4.29335 0.00001 0.00000 -0.00159 -0.00159 4.29176 R23 2.09489 0.00000 0.00000 0.00001 0.00001 2.09490 R24 2.09782 0.00000 0.00000 0.00001 0.00001 2.09783 R25 2.74439 0.00000 0.00000 0.00005 0.00005 2.74443 R26 2.74479 -0.00001 0.00000 -0.00006 -0.00006 2.74472 R27 2.07413 -0.00001 0.00000 -0.00002 -0.00002 2.07411 R28 2.07529 0.00000 0.00000 -0.00002 -0.00002 2.07527 A1 2.05829 0.00000 0.00000 0.00003 0.00003 2.05832 A2 2.11461 0.00000 0.00000 -0.00003 -0.00003 2.11458 A3 2.09709 0.00000 0.00000 -0.00001 -0.00001 2.09709 A4 1.67016 0.00000 0.00000 -0.00018 -0.00018 1.66998 A5 1.54410 0.00001 0.00000 -0.00003 -0.00003 1.54407 A6 2.10614 0.00000 0.00000 0.00006 0.00006 2.10620 A7 2.09711 0.00000 0.00000 0.00009 0.00009 2.09720 A8 1.71081 0.00000 0.00000 -0.00012 -0.00012 1.71069 A9 1.69861 -0.00001 0.00000 -0.00039 -0.00039 1.69822 A10 1.38631 0.00000 0.00000 -0.00012 -0.00012 1.38619 A11 2.14756 -0.00001 0.00000 -0.00053 -0.00053 2.14703 A12 2.00339 0.00000 0.00000 0.00013 0.00013 2.00352 A13 1.66757 0.00000 0.00000 0.00059 0.00059 1.66816 A14 1.54221 0.00000 0.00000 0.00045 0.00045 1.54265 A15 2.10662 0.00000 0.00000 -0.00007 -0.00007 2.10654 A16 2.09835 0.00000 0.00000 -0.00031 -0.00031 2.09804 A17 1.71117 0.00000 0.00000 -0.00021 -0.00021 1.71096 A18 1.69542 0.00000 0.00000 0.00065 0.00065 1.69607 A19 1.38694 0.00000 0.00000 -0.00023 -0.00023 1.38671 A20 2.14364 0.00000 0.00000 0.00078 0.00078 2.14442 A21 2.00391 0.00000 0.00000 -0.00004 -0.00004 2.00387 A22 2.05877 -0.00001 0.00000 -0.00012 -0.00012 2.05864 A23 2.09679 0.00000 0.00000 0.00009 0.00009 2.09687 A24 2.11452 0.00000 0.00000 0.00000 0.00000 2.11452 A25 1.88190 0.00000 0.00000 -0.00032 -0.00032 1.88158 A26 1.79136 0.00000 0.00000 0.00008 0.00008 1.79144 A27 2.30006 0.00002 0.00000 0.00032 0.00032 2.30038 A28 1.94056 -0.00001 0.00000 0.00003 0.00003 1.94060 A29 1.90561 0.00000 0.00000 0.00009 0.00009 1.90570 A30 1.87989 0.00001 0.00000 0.00031 0.00031 1.88020 A31 1.79081 0.00000 0.00000 0.00024 0.00024 1.79105 A32 2.30235 0.00000 0.00000 -0.00040 -0.00041 2.30195 A33 1.90640 0.00000 0.00000 -0.00014 -0.00014 1.90626 A34 1.94154 0.00000 0.00000 -0.00026 -0.00026 1.94128 A35 1.91802 0.00000 0.00000 0.00017 0.00017 1.91820 A36 1.88391 0.00000 0.00000 -0.00012 -0.00012 1.88379 A37 1.96892 0.00000 0.00000 -0.00004 -0.00004 1.96888 A38 1.84593 0.00000 0.00000 -0.00001 -0.00001 1.84592 A39 1.93009 0.00000 0.00000 0.00006 0.00006 1.93015 A40 1.91233 0.00000 0.00000 -0.00007 -0.00007 1.91226 A41 2.14702 0.00000 0.00000 -0.00036 -0.00036 2.14666 A42 1.96886 0.00000 0.00000 -0.00003 -0.00003 1.96883 A43 1.91823 0.00000 0.00000 0.00003 0.00003 1.91826 A44 1.88366 0.00000 0.00000 0.00001 0.00001 1.88367 A45 1.93014 0.00000 0.00000 0.00005 0.00005 1.93019 A46 1.91233 0.00000 0.00000 -0.00006 -0.00006 1.91226 A47 1.84598 0.00000 0.00000 0.00000 0.00000 1.84598 A48 1.87452 0.00001 0.00000 0.00001 0.00001 1.87453 A49 1.87448 -0.00001 0.00000 0.00002 0.00002 1.87450 A50 1.86182 0.00000 0.00000 -0.00003 -0.00003 1.86179 A51 1.89805 0.00000 0.00000 -0.00007 -0.00007 1.89797 A52 1.88859 0.00000 0.00000 0.00002 0.00002 1.88861 A53 1.89776 0.00000 0.00000 -0.00002 -0.00002 1.89774 A54 1.88847 0.00000 0.00000 0.00003 0.00003 1.88851 A55 2.02278 0.00000 0.00000 0.00007 0.00007 2.02285 A56 1.81139 0.00001 0.00000 0.00086 0.00086 1.81225 D1 -1.16113 0.00000 0.00000 0.00043 0.00043 -1.16070 D2 -1.61644 0.00001 0.00000 0.00051 0.00051 -1.61593 D3 -2.95598 0.00000 0.00000 0.00068 0.00068 -2.95530 D4 0.61722 0.00000 0.00000 -0.00012 -0.00012 0.61710 D5 1.80685 0.00000 0.00000 0.00039 0.00039 1.80724 D6 1.35154 0.00001 0.00000 0.00047 0.00047 1.35201 D7 0.01199 0.00000 0.00000 0.00064 0.00064 0.01263 D8 -2.69799 0.00000 0.00000 -0.00016 -0.00016 -2.69815 D9 -0.00113 0.00000 0.00000 0.00038 0.00038 -0.00075 D10 2.96917 0.00000 0.00000 0.00016 0.00016 2.96933 D11 -2.97092 0.00001 0.00000 0.00042 0.00042 -2.97050 D12 -0.00062 0.00000 0.00000 0.00021 0.00021 -0.00041 D13 1.01710 0.00000 0.00000 -0.00018 -0.00018 1.01692 D14 3.02777 0.00000 0.00000 -0.00017 -0.00017 3.02760 D15 -3.13459 0.00000 0.00000 -0.00019 -0.00019 -3.13478 D16 -1.12392 0.00000 0.00000 -0.00017 -0.00017 -1.12409 D17 -1.10266 0.00000 0.00000 -0.00016 -0.00016 -1.10282 D18 0.90801 0.00000 0.00000 -0.00015 -0.00015 0.90786 D19 -0.58892 0.00000 0.00000 0.00041 0.00041 -0.58851 D20 -2.75171 0.00000 0.00000 0.00034 0.00034 -2.75136 D21 1.52627 0.00000 0.00000 0.00032 0.00032 1.52659 D22 1.17337 0.00000 0.00000 -0.00002 -0.00002 1.17335 D23 -0.98941 0.00000 0.00000 -0.00009 -0.00009 -0.98950 D24 -2.99462 0.00000 0.00000 -0.00012 -0.00012 -2.99473 D25 1.32998 0.00000 0.00000 0.00000 0.00000 1.32999 D26 -0.83280 0.00000 0.00000 -0.00006 -0.00006 -0.83286 D27 -2.83801 0.00000 0.00000 -0.00009 -0.00009 -2.83809 D28 2.96017 -0.00001 0.00000 -0.00033 -0.00033 2.95984 D29 0.79739 -0.00001 0.00000 -0.00040 -0.00040 0.79699 D30 -1.20782 -0.00001 0.00000 -0.00042 -0.00042 -1.20824 D31 1.15898 0.00000 0.00000 0.00023 0.00023 1.15921 D32 -1.80949 0.00000 0.00000 0.00044 0.00044 -1.80905 D33 1.61372 0.00000 0.00000 0.00031 0.00031 1.61402 D34 -1.35476 0.00000 0.00000 0.00052 0.00052 -1.35424 D35 2.95275 0.00000 0.00000 0.00033 0.00033 2.95308 D36 -0.01572 0.00000 0.00000 0.00054 0.00054 -0.01519 D37 -0.61428 0.00000 0.00000 -0.00084 -0.00084 -0.61512 D38 2.70043 0.00000 0.00000 -0.00063 -0.00063 2.69980 D39 -1.01672 0.00000 0.00000 -0.00011 -0.00011 -1.01684 D40 -3.02723 0.00000 0.00000 -0.00019 -0.00019 -3.02742 D41 3.13499 0.00000 0.00000 -0.00013 -0.00013 3.13486 D42 1.12448 0.00000 0.00000 -0.00020 -0.00020 1.12428 D43 1.10315 0.00000 0.00000 -0.00019 -0.00019 1.10296 D44 -0.90735 0.00000 0.00000 -0.00026 -0.00026 -0.90762 D45 2.74682 0.00000 0.00000 0.00127 0.00127 2.74810 D46 -1.53119 0.00000 0.00000 0.00129 0.00129 -1.52989 D47 0.58422 0.00000 0.00000 0.00110 0.00110 0.58532 D48 0.98926 0.00000 0.00000 0.00025 0.00025 0.98951 D49 2.99443 0.00000 0.00000 0.00026 0.00026 2.99470 D50 -1.17334 0.00000 0.00000 0.00007 0.00007 -1.17327 D51 0.83291 0.00000 0.00000 0.00024 0.00024 0.83315 D52 2.83809 0.00000 0.00000 0.00026 0.00026 2.83835 D53 -1.32969 0.00000 0.00000 0.00006 0.00006 -1.32963 D54 -0.79647 0.00000 0.00000 0.00017 0.00017 -0.79630 D55 1.20871 0.00000 0.00000 0.00019 0.00019 1.20890 D56 -2.95907 0.00000 0.00000 -0.00001 -0.00001 -2.95908 D57 -0.00015 0.00000 0.00000 0.00015 0.00015 0.00000 D58 -1.80297 0.00001 0.00000 -0.00118 -0.00118 -1.80415 D59 1.93251 0.00001 0.00000 0.00051 0.00051 1.93303 D60 1.80978 -0.00001 0.00000 -0.00070 -0.00070 1.80908 D61 0.00697 0.00000 0.00000 -0.00203 -0.00203 0.00493 D62 -2.54074 -0.00001 0.00000 -0.00034 -0.00034 -2.54108 D63 -1.93407 0.00000 0.00000 0.00017 0.00017 -1.93389 D64 2.54630 0.00001 0.00000 -0.00116 -0.00116 2.54515 D65 -0.00140 0.00001 0.00000 0.00054 0.00054 -0.00087 D66 -1.95649 0.00000 0.00000 0.00033 0.00033 -1.95617 D67 2.70835 0.00002 0.00000 0.00083 0.00083 2.70918 D68 0.03693 0.00000 0.00000 0.00004 0.00004 0.03697 D69 1.95651 0.00000 0.00000 -0.00049 -0.00049 1.95602 D70 -0.03469 0.00000 0.00000 -0.00089 -0.00089 -0.03559 D71 -2.71315 -0.00001 0.00000 0.00049 0.00049 -2.71266 D72 -1.72436 0.00000 0.00000 0.00106 0.00106 -1.72330 D73 2.52961 0.00000 0.00000 0.00111 0.00111 2.53072 D74 0.46068 0.00000 0.00000 0.00117 0.00117 0.46185 D75 0.00270 0.00000 0.00000 -0.00086 -0.00086 0.00184 D76 2.15891 0.00000 0.00000 -0.00081 -0.00081 2.15810 D77 -2.09612 0.00000 0.00000 -0.00081 -0.00081 -2.09693 D78 -2.15324 0.00000 0.00000 -0.00110 -0.00110 -2.15434 D79 0.00297 0.00000 0.00000 -0.00105 -0.00105 0.00192 D80 2.03113 0.00000 0.00000 -0.00105 -0.00105 2.03007 D81 2.10188 0.00000 0.00000 -0.00109 -0.00109 2.10080 D82 -2.02510 0.00000 0.00000 -0.00103 -0.00103 -2.02613 D83 0.00306 0.00000 0.00000 -0.00104 -0.00104 0.00203 D84 1.21071 0.00000 0.00000 -0.00058 -0.00058 1.21013 D85 -0.05708 0.00000 0.00000 -0.00058 -0.00058 -0.05766 D86 1.98692 -0.00001 0.00000 -0.00066 -0.00066 1.98626 D87 -2.08546 0.00000 0.00000 -0.00061 -0.00061 -2.08607 D88 0.05624 0.00000 0.00000 0.00090 0.00090 0.05714 D89 -1.98794 0.00001 0.00000 0.00101 0.00101 -1.98693 D90 2.08470 0.00000 0.00000 0.00092 0.00092 2.08562 D91 -1.56443 0.00000 0.00000 -0.00009 -0.00009 -1.56452 D92 0.45650 0.00000 0.00000 -0.00018 -0.00018 0.45633 D93 2.58744 0.00000 0.00000 -0.00010 -0.00010 2.58734 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001958 0.001800 NO RMS Displacement 0.000399 0.001200 YES Predicted change in Energy=-7.656586D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.024266 -0.710760 -0.689520 2 6 0 -1.088336 -1.355671 0.112030 3 6 0 -1.096926 1.353901 0.098993 4 6 0 -2.028225 0.695557 -0.696491 5 1 0 -2.621351 -1.261208 -1.409527 6 1 0 -2.628190 1.235297 -1.422277 7 6 0 0.624838 -0.704894 -0.996748 8 1 0 0.363270 -1.425324 -1.748429 9 6 0 0.622904 0.695933 -1.005105 10 1 0 0.356055 1.407744 -1.762826 11 1 0 -0.940240 2.427476 -0.000726 12 1 0 -0.927122 -2.429728 0.024225 13 6 0 -0.696307 0.777359 1.432847 14 1 0 0.296093 1.171037 1.731468 15 1 0 -1.411069 1.151403 2.195481 16 6 0 -0.692781 -0.763581 1.440789 17 1 0 0.300776 -1.149639 1.745318 18 1 0 -1.407380 -1.133028 2.205796 19 8 0 1.699431 -1.162979 -0.202485 20 8 0 1.694976 1.167027 -0.215858 21 6 0 2.364078 0.006385 0.345224 22 1 0 2.226714 0.012499 1.434149 23 1 0 3.404223 0.006395 -0.007075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390811 0.000000 3 C 2.396776 2.709616 0.000000 4 C 1.406340 2.396796 1.390514 0.000000 5 H 1.085317 2.161989 3.382055 2.165444 0.000000 6 H 2.165363 3.382065 2.161735 1.085377 2.496547 7 C 2.666866 2.141930 2.898923 3.014989 3.319279 8 H 2.707806 2.360788 3.642695 3.365108 3.008280 9 C 3.014281 2.895758 2.147037 2.669031 3.810400 10 H 3.362435 3.638380 2.362292 2.707225 4.014109 11 H 3.390881 3.787723 1.089522 2.160403 4.291531 12 H 2.160557 1.089633 3.788175 3.391057 2.508285 13 C 2.912459 2.539303 1.507336 2.512922 3.992573 14 H 3.845310 3.305068 2.153814 3.394631 4.928808 15 H 3.488107 3.275720 2.129543 2.992019 4.503505 16 C 2.512739 1.507525 2.539188 2.912123 3.477257 17 H 3.395124 2.153998 3.306307 3.845961 4.301664 18 H 2.990270 2.129604 3.274113 3.486035 3.815851 19 O 3.782542 2.812063 3.774279 4.194474 4.487289 20 O 4.193233 3.770722 2.815807 3.783585 5.094296 21 C 4.565365 3.718701 3.722227 4.566448 5.435112 22 H 4.806651 3.822229 3.824733 4.807358 5.763033 23 H 5.518019 4.696008 4.699720 5.519214 6.315159 6 7 8 9 10 6 H 0.000000 7 C 3.811510 0.000000 8 H 4.016729 1.073527 0.000000 9 C 3.321830 1.400854 2.262669 0.000000 10 H 3.008559 2.263263 2.833113 1.073324 0.000000 11 H 2.508241 3.640504 4.426925 2.539771 2.413551 12 H 4.291668 2.534959 2.411688 3.637563 4.423380 13 C 3.477588 3.137743 4.011861 2.773186 3.423037 14 H 4.301357 3.327214 4.342267 2.796670 3.502815 15 H 3.817931 4.216762 5.034106 3.819457 4.342423 16 C 3.992301 2.771489 3.424070 3.137452 4.009720 17 H 4.929545 2.796737 3.505164 3.327872 4.341697 18 H 4.501362 3.817001 4.342411 4.216283 5.031420 19 O 5.095874 1.412602 2.060120 2.293178 3.293621 20 O 4.488861 2.293267 3.292795 1.412155 2.060040 21 C 5.436637 2.309061 3.230543 2.308799 3.231074 22 H 5.764069 2.998319 3.958353 2.998207 3.958121 23 H 6.316883 3.034858 3.785436 3.034347 3.786525 11 12 13 14 15 11 H 0.000000 12 H 4.857286 0.000000 13 C 2.199437 3.510399 0.000000 14 H 2.471367 4.168506 1.108610 0.000000 15 H 2.583287 4.215810 1.110137 1.769208 0.000000 16 C 3.510277 2.199458 1.540965 2.192057 2.180060 17 H 4.169477 2.471543 2.192061 2.320722 2.903076 18 H 4.214754 2.582893 2.180058 2.904397 2.284457 19 O 4.460934 2.924865 3.489811 3.340233 4.558707 20 O 2.929058 4.457543 2.930581 2.397701 3.932216 21 C 4.110946 4.107273 3.338155 2.748572 4.357322 22 H 4.233270 4.230725 3.021434 2.271102 3.887183 23 H 4.973533 4.969530 4.413854 3.746918 5.417503 16 17 18 19 20 16 C 0.000000 17 H 1.108572 0.000000 18 H 1.110126 1.769213 0.000000 19 O 2.929598 2.397989 3.931029 0.000000 20 O 3.488999 3.340202 4.558429 2.330049 0.000000 21 C 3.337289 2.748431 4.357051 1.452292 1.452446 22 H 3.020893 2.270821 3.887712 2.082869 2.082835 23 H 4.413005 3.746822 5.417251 2.076520 2.076579 21 22 23 21 C 0.000000 22 H 1.097572 0.000000 23 H 1.098187 1.861099 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 2.022407 0.705858 -0.701468 2 6 0 1.091603 1.354768 0.102818 3 6 0 1.096647 -1.354841 0.099173 4 6 0 2.024524 -0.700479 -0.703562 5 1 0 2.616341 1.253022 -1.426566 6 1 0 2.619909 -1.243519 -1.430657 7 6 0 -0.628307 0.702371 -0.994522 8 1 0 -0.369836 1.419842 -1.750093 9 6 0 -0.628214 -0.698478 -0.998010 10 1 0 -0.366332 -1.413265 -1.754661 11 1 0 0.938053 -2.428552 0.004032 12 1 0 0.931300 2.428723 0.012134 13 6 0 0.703903 -0.773145 1.433132 14 1 0 -0.287391 -1.164491 1.738417 15 1 0 1.422251 -1.145465 2.193235 16 6 0 0.702396 0.767817 1.435724 17 1 0 -0.289022 1.156223 1.744209 18 1 0 1.421548 1.138990 2.195613 19 8 0 -1.698051 1.164612 -0.196131 20 8 0 -1.696656 -1.165430 -0.201412 21 6 0 -2.361260 -0.001975 0.359189 22 1 0 -2.218085 -0.004482 1.447379 23 1 0 -3.403272 -0.001855 0.012452 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000284 1.0978088 1.0231935 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3652777287 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\y3com\exercise (2)\E2exoTSPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000537 -0.000023 0.000178 Ang= 0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.543288528348E-02 A.U. after 13 cycles NFock= 12 Conv=0.95D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011799 0.000006811 0.000004206 2 6 -0.000027575 -0.000004692 0.000006868 3 6 0.000038973 0.000001976 -0.000009648 4 6 -0.000007401 -0.000021545 -0.000016861 5 1 -0.000000484 0.000000330 0.000000450 6 1 -0.000001224 -0.000000375 0.000001541 7 6 0.000018380 -0.000008083 -0.000018426 8 1 0.000001828 -0.000000726 0.000006334 9 6 -0.000026211 0.000010363 0.000020015 10 1 -0.000008480 0.000000515 -0.000006190 11 1 -0.000006231 0.000005117 0.000004712 12 1 0.000001784 0.000002882 -0.000001167 13 6 -0.000002282 0.000001596 0.000007057 14 1 -0.000000886 0.000000737 -0.000003395 15 1 0.000001995 0.000000814 0.000001183 16 6 -0.000000006 -0.000000284 -0.000002864 17 1 0.000000439 0.000000722 -0.000000388 18 1 0.000000554 -0.000001248 0.000000856 19 8 -0.000010545 0.000002057 -0.000005109 20 8 0.000011920 0.000003764 0.000007620 21 6 0.000001063 0.000002535 0.000003997 22 1 0.000002788 -0.000002877 -0.000000160 23 1 -0.000000199 -0.000000389 -0.000000632 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038973 RMS 0.000009428 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018337 RMS 0.000003234 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.08095 0.00101 0.00193 0.00308 0.00457 Eigenvalues --- 0.00873 0.00928 0.01059 0.01188 0.01420 Eigenvalues --- 0.01516 0.01575 0.01831 0.01928 0.02031 Eigenvalues --- 0.02187 0.02446 0.02731 0.02887 0.03103 Eigenvalues --- 0.03703 0.03796 0.04481 0.04850 0.05053 Eigenvalues --- 0.05219 0.05418 0.05511 0.05675 0.06017 Eigenvalues --- 0.06441 0.06522 0.07506 0.07807 0.10196 Eigenvalues --- 0.10241 0.10365 0.10984 0.13279 0.17014 Eigenvalues --- 0.22098 0.22535 0.22772 0.23261 0.23525 Eigenvalues --- 0.23939 0.24743 0.25113 0.25510 0.26282 Eigenvalues --- 0.26564 0.26891 0.27699 0.29188 0.30698 Eigenvalues --- 0.31997 0.33124 0.34457 0.36071 0.40244 Eigenvalues --- 0.51418 0.53161 0.60854 Eigenvectors required to have negative eigenvalues: R4 R9 D62 D64 D58 1 -0.51082 -0.49166 0.21126 -0.20737 -0.19060 D60 D67 D71 R10 R5 1 0.18587 -0.18427 0.17924 -0.15470 -0.15217 RFO step: Lambda0=5.612721121D-10 Lambda=-1.98230436D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00064625 RMS(Int)= 0.00000047 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62825 -0.00001 0.00000 -0.00024 -0.00024 2.62802 R2 2.65760 -0.00001 0.00000 -0.00001 -0.00001 2.65759 R3 2.05095 0.00000 0.00000 0.00005 0.00005 2.05100 R4 4.04766 0.00001 0.00000 0.00410 0.00410 4.05176 R5 4.46124 0.00000 0.00000 0.00111 0.00111 4.46236 R6 2.05911 0.00000 0.00000 -0.00008 -0.00008 2.05902 R7 2.84881 0.00000 0.00000 -0.00015 -0.00015 2.84866 R8 2.62769 0.00002 0.00000 0.00022 0.00022 2.62791 R9 4.05731 -0.00002 0.00000 -0.00411 -0.00411 4.05320 R10 4.46408 -0.00001 0.00000 -0.00104 -0.00104 4.46304 R11 2.05890 0.00000 0.00000 0.00008 0.00008 2.05898 R12 2.84845 0.00000 0.00000 0.00016 0.00016 2.84861 R13 2.05107 0.00000 0.00000 -0.00005 -0.00005 2.05102 R14 2.02867 0.00000 0.00000 -0.00016 -0.00016 2.02851 R15 2.64723 0.00001 0.00000 -0.00001 -0.00001 2.64722 R16 2.66943 -0.00001 0.00000 -0.00034 -0.00034 2.66909 R17 2.02829 0.00001 0.00000 0.00016 0.00016 2.02845 R18 2.66859 0.00001 0.00000 0.00035 0.00035 2.66893 R19 2.09497 0.00000 0.00000 -0.00003 -0.00003 2.09493 R20 2.09785 0.00000 0.00000 0.00000 0.00000 2.09785 R21 2.91200 0.00000 0.00000 0.00001 0.00001 2.91201 R22 4.29176 0.00000 0.00000 -0.00079 -0.00079 4.29097 R23 2.09490 0.00000 0.00000 0.00003 0.00003 2.09493 R24 2.09783 0.00000 0.00000 0.00000 0.00000 2.09784 R25 2.74443 0.00000 0.00000 0.00013 0.00013 2.74456 R26 2.74472 0.00000 0.00000 -0.00012 -0.00012 2.74460 R27 2.07411 0.00000 0.00000 -0.00002 -0.00002 2.07409 R28 2.07527 0.00000 0.00000 0.00000 0.00000 2.07527 A1 2.05832 0.00000 0.00000 0.00015 0.00015 2.05847 A2 2.11458 0.00000 0.00000 -0.00003 -0.00003 2.11455 A3 2.09709 0.00000 0.00000 -0.00009 -0.00009 2.09699 A4 1.66998 0.00000 0.00000 -0.00081 -0.00081 1.66916 A5 1.54407 0.00000 0.00000 -0.00058 -0.00058 1.54350 A6 2.10620 0.00000 0.00000 0.00014 0.00014 2.10634 A7 2.09720 0.00000 0.00000 0.00037 0.00037 2.09757 A8 1.71069 0.00000 0.00000 0.00017 0.00017 1.71086 A9 1.69822 0.00000 0.00000 -0.00092 -0.00092 1.69729 A10 1.38619 0.00000 0.00000 0.00022 0.00022 1.38641 A11 2.14703 0.00000 0.00000 -0.00113 -0.00113 2.14589 A12 2.00352 0.00000 0.00000 0.00013 0.00013 2.00366 A13 1.66816 0.00000 0.00000 0.00066 0.00066 1.66882 A14 1.54265 0.00000 0.00000 0.00046 0.00046 1.54311 A15 2.10654 0.00000 0.00000 -0.00012 -0.00012 2.10643 A16 2.09804 0.00000 0.00000 -0.00038 -0.00039 2.09765 A17 1.71096 0.00000 0.00000 -0.00016 -0.00016 1.71080 A18 1.69607 0.00000 0.00000 0.00108 0.00108 1.69715 A19 1.38671 0.00000 0.00000 -0.00021 -0.00021 1.38649 A20 2.14442 0.00001 0.00000 0.00128 0.00128 2.14570 A21 2.00387 0.00000 0.00000 -0.00015 -0.00015 2.00372 A22 2.05864 0.00000 0.00000 -0.00014 -0.00014 2.05850 A23 2.09687 0.00000 0.00000 0.00008 0.00008 2.09696 A24 2.11452 0.00000 0.00000 0.00003 0.00003 2.11455 A25 1.88158 0.00000 0.00000 -0.00057 -0.00057 1.88101 A26 1.79144 0.00000 0.00000 -0.00019 -0.00019 1.79125 A27 2.30038 0.00001 0.00000 0.00068 0.00068 2.30106 A28 1.94060 0.00000 0.00000 0.00032 0.00032 1.94091 A29 1.90570 0.00000 0.00000 0.00023 0.00023 1.90593 A30 1.88020 0.00000 0.00000 0.00057 0.00057 1.88077 A31 1.79105 0.00000 0.00000 0.00004 0.00004 1.79109 A32 2.30195 -0.00001 0.00000 -0.00062 -0.00062 2.30133 A33 1.90626 0.00000 0.00000 -0.00023 -0.00023 1.90603 A34 1.94128 0.00001 0.00000 -0.00033 -0.00033 1.94095 A35 1.91820 0.00000 0.00000 0.00008 0.00008 1.91828 A36 1.88379 0.00000 0.00000 -0.00010 -0.00010 1.88369 A37 1.96888 0.00000 0.00000 -0.00001 -0.00001 1.96887 A38 1.84592 0.00000 0.00000 0.00003 0.00003 1.84595 A39 1.93015 0.00000 0.00000 0.00001 0.00001 1.93016 A40 1.91226 0.00000 0.00000 -0.00001 -0.00001 1.91224 A41 2.14666 0.00000 0.00000 -0.00022 -0.00022 2.14644 A42 1.96883 0.00000 0.00000 0.00001 0.00001 1.96884 A43 1.91826 0.00000 0.00000 -0.00005 -0.00005 1.91821 A44 1.88367 0.00000 0.00000 0.00008 0.00008 1.88375 A45 1.93019 0.00000 0.00000 0.00000 0.00000 1.93019 A46 1.91226 0.00000 0.00000 -0.00001 -0.00001 1.91226 A47 1.84598 0.00000 0.00000 -0.00003 -0.00003 1.84595 A48 1.87453 0.00000 0.00000 -0.00002 -0.00002 1.87452 A49 1.87450 0.00000 0.00000 0.00002 0.00002 1.87452 A50 1.86179 0.00000 0.00000 -0.00001 -0.00001 1.86178 A51 1.89797 0.00000 0.00000 -0.00008 -0.00008 1.89790 A52 1.88861 0.00000 0.00000 -0.00004 -0.00004 1.88856 A53 1.89774 0.00000 0.00000 0.00007 0.00007 1.89781 A54 1.88851 0.00000 0.00000 0.00004 0.00004 1.88854 A55 2.02285 0.00000 0.00000 0.00002 0.00002 2.02287 A56 1.81225 0.00000 0.00000 0.00041 0.00041 1.81266 D1 -1.16070 0.00000 0.00000 0.00064 0.00064 -1.16006 D2 -1.61593 0.00000 0.00000 0.00079 0.00079 -1.61514 D3 -2.95530 0.00000 0.00000 0.00091 0.00091 -2.95439 D4 0.61710 0.00000 0.00000 -0.00086 -0.00086 0.61623 D5 1.80724 0.00000 0.00000 0.00080 0.00080 1.80804 D6 1.35201 0.00000 0.00000 0.00094 0.00094 1.35295 D7 0.01263 0.00000 0.00000 0.00107 0.00107 0.01370 D8 -2.69815 0.00000 0.00000 -0.00071 -0.00071 -2.69886 D9 -0.00075 0.00000 0.00000 0.00062 0.00062 -0.00013 D10 2.96933 0.00000 0.00000 0.00045 0.00045 2.96978 D11 -2.97050 0.00000 0.00000 0.00046 0.00046 -2.97004 D12 -0.00041 0.00000 0.00000 0.00028 0.00028 -0.00013 D13 1.01692 0.00000 0.00000 -0.00018 -0.00018 1.01673 D14 3.02760 0.00000 0.00000 -0.00024 -0.00024 3.02736 D15 -3.13478 0.00000 0.00000 -0.00019 -0.00019 -3.13496 D16 -1.12409 0.00000 0.00000 -0.00024 -0.00024 -1.12433 D17 -1.10282 0.00000 0.00000 -0.00021 -0.00021 -1.10304 D18 0.90786 0.00000 0.00000 -0.00027 -0.00027 0.90759 D19 -0.58851 0.00000 0.00000 0.00150 0.00150 -0.58702 D20 -2.75136 0.00000 0.00000 0.00153 0.00153 -2.74983 D21 1.52659 0.00000 0.00000 0.00155 0.00155 1.52814 D22 1.17335 0.00000 0.00000 0.00006 0.00006 1.17341 D23 -0.98950 0.00000 0.00000 0.00009 0.00009 -0.98941 D24 -2.99473 0.00000 0.00000 0.00011 0.00011 -2.99462 D25 1.32999 0.00000 0.00000 0.00002 0.00002 1.33000 D26 -0.83286 0.00000 0.00000 0.00005 0.00005 -0.83281 D27 -2.83809 0.00000 0.00000 0.00007 0.00007 -2.83802 D28 2.95984 0.00000 0.00000 -0.00018 -0.00018 2.95966 D29 0.79699 0.00000 0.00000 -0.00015 -0.00015 0.79684 D30 -1.20824 0.00000 0.00000 -0.00012 -0.00012 -1.20837 D31 1.15921 0.00000 0.00000 0.00072 0.00072 1.15993 D32 -1.80905 0.00000 0.00000 0.00089 0.00089 -1.80816 D33 1.61402 0.00000 0.00000 0.00087 0.00087 1.61489 D34 -1.35424 0.00000 0.00000 0.00104 0.00104 -1.35320 D35 2.95308 0.00000 0.00000 0.00092 0.00092 2.95400 D36 -0.01519 0.00000 0.00000 0.00109 0.00109 -0.01410 D37 -0.61512 0.00000 0.00000 -0.00087 -0.00087 -0.61599 D38 2.69980 0.00000 0.00000 -0.00070 -0.00070 2.69910 D39 -1.01684 0.00000 0.00000 -0.00023 -0.00023 -1.01707 D40 -3.02742 0.00000 0.00000 -0.00022 -0.00022 -3.02764 D41 3.13486 0.00000 0.00000 -0.00023 -0.00023 3.13463 D42 1.12428 0.00000 0.00000 -0.00022 -0.00022 1.12406 D43 1.10296 0.00000 0.00000 -0.00028 -0.00028 1.10268 D44 -0.90762 0.00000 0.00000 -0.00027 -0.00027 -0.90789 D45 2.74810 0.00000 0.00000 0.00157 0.00157 2.74967 D46 -1.52989 0.00000 0.00000 0.00159 0.00159 -1.52830 D47 0.58532 0.00000 0.00000 0.00150 0.00150 0.58682 D48 0.98951 0.00000 0.00000 0.00021 0.00021 0.98972 D49 2.99470 0.00000 0.00000 0.00023 0.00024 2.99493 D50 -1.17327 0.00000 0.00000 0.00014 0.00014 -1.17313 D51 0.83315 0.00000 0.00000 0.00015 0.00015 0.83330 D52 2.83835 0.00000 0.00000 0.00018 0.00018 2.83852 D53 -1.32963 0.00000 0.00000 0.00008 0.00008 -1.32954 D54 -0.79630 0.00000 0.00000 -0.00011 -0.00011 -0.79641 D55 1.20890 0.00000 0.00000 -0.00009 -0.00009 1.20881 D56 -2.95908 0.00000 0.00000 -0.00018 -0.00018 -2.95926 D57 0.00000 0.00000 0.00000 0.00019 0.00019 0.00019 D58 -1.80415 0.00000 0.00000 -0.00206 -0.00206 -1.80620 D59 1.93303 0.00000 0.00000 0.00040 0.00040 1.93343 D60 1.80908 0.00000 0.00000 -0.00195 -0.00195 1.80713 D61 0.00493 0.00000 0.00000 -0.00420 -0.00420 0.00073 D62 -2.54108 0.00000 0.00000 -0.00174 -0.00174 -2.54282 D63 -1.93389 0.00000 0.00000 0.00057 0.00058 -1.93332 D64 2.54515 0.00000 0.00000 -0.00167 -0.00167 2.54347 D65 -0.00087 0.00000 0.00000 0.00079 0.00079 -0.00008 D66 -1.95617 0.00000 0.00000 0.00008 0.00008 -1.95609 D67 2.70918 0.00000 0.00000 0.00156 0.00156 2.71074 D68 0.03697 0.00000 0.00000 -0.00056 -0.00056 0.03642 D69 1.95602 0.00000 0.00000 -0.00013 -0.00013 1.95589 D70 -0.03559 0.00000 0.00000 -0.00070 -0.00070 -0.03629 D71 -2.71266 0.00000 0.00000 0.00133 0.00133 -2.71132 D72 -1.72330 0.00000 0.00000 0.00160 0.00160 -1.72171 D73 2.53072 0.00000 0.00000 0.00165 0.00165 2.53238 D74 0.46185 0.00000 0.00000 0.00165 0.00165 0.46350 D75 0.00184 0.00000 0.00000 -0.00174 -0.00174 0.00010 D76 2.15810 0.00000 0.00000 -0.00180 -0.00180 2.15630 D77 -2.09693 0.00000 0.00000 -0.00185 -0.00185 -2.09878 D78 -2.15434 0.00000 0.00000 -0.00185 -0.00185 -2.15619 D79 0.00192 0.00000 0.00000 -0.00191 -0.00191 0.00001 D80 2.03007 0.00000 0.00000 -0.00196 -0.00196 2.02812 D81 2.10080 0.00000 0.00000 -0.00188 -0.00188 2.09891 D82 -2.02613 0.00000 0.00000 -0.00194 -0.00194 -2.02807 D83 0.00203 0.00000 0.00000 -0.00199 -0.00199 0.00004 D84 1.21013 0.00000 0.00000 -0.00106 -0.00106 1.20907 D85 -0.05766 0.00000 0.00000 0.00012 0.00012 -0.05753 D86 1.98626 0.00000 0.00000 0.00016 0.00016 1.98642 D87 -2.08607 0.00000 0.00000 0.00011 0.00011 -2.08597 D88 0.05714 0.00000 0.00000 0.00035 0.00035 0.05749 D89 -1.98693 0.00000 0.00000 0.00041 0.00041 -1.98652 D90 2.08562 0.00000 0.00000 0.00031 0.00031 2.08593 D91 -1.56452 0.00000 0.00000 0.00003 0.00003 -1.56448 D92 0.45633 0.00000 0.00000 0.00002 0.00002 0.45635 D93 2.58734 0.00000 0.00000 0.00014 0.00014 2.58748 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.002741 0.001800 NO RMS Displacement 0.000646 0.001200 YES Predicted change in Energy=-9.883311D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.024656 -0.710854 -0.689268 2 6 0 -1.089569 -1.356238 0.112668 3 6 0 -1.095579 1.353342 0.098412 4 6 0 -2.027691 0.695460 -0.696707 5 1 0 -2.622030 -1.261074 -1.409247 6 1 0 -2.627346 1.235416 -1.422551 7 6 0 0.625256 -0.704408 -0.997136 8 1 0 0.362724 -1.425184 -1.748029 9 6 0 0.622425 0.696417 -1.004922 10 1 0 0.356518 1.407926 -1.763377 11 1 0 -0.938790 2.426964 -0.001118 12 1 0 -0.928450 -2.430250 0.024693 13 6 0 -0.696188 0.776921 1.432781 14 1 0 0.295936 1.170535 1.732336 15 1 0 -1.411700 1.151132 2.194629 16 6 0 -0.692837 -0.764024 1.440933 17 1 0 0.300965 -1.150162 1.744616 18 1 0 -1.406752 -1.133273 2.206678 19 8 0 1.699601 -1.162375 -0.202789 20 8 0 1.694729 1.167628 -0.215732 21 6 0 2.363975 0.007087 0.345222 22 1 0 2.226464 0.012898 1.434121 23 1 0 3.404158 0.007315 -0.006959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390686 0.000000 3 C 2.396775 2.709623 0.000000 4 C 1.406337 2.396794 1.390632 0.000000 5 H 1.085342 2.161878 3.382049 2.165404 0.000000 6 H 2.165389 3.382059 2.161839 1.085352 2.496531 7 C 2.667743 2.144101 2.897556 3.014633 3.320327 8 H 2.707549 2.361377 3.640905 3.363999 3.008398 9 C 3.014480 2.897124 2.144862 2.667979 3.810740 10 H 3.363470 3.640236 2.361741 2.707369 4.015061 11 H 3.390953 3.787915 1.089566 2.160477 4.291591 12 H 2.160493 1.089588 3.787999 3.390990 2.508260 13 C 2.912283 2.539255 1.507420 2.512819 3.992419 14 H 3.845639 3.305681 2.153935 3.394877 4.929177 15 H 3.487058 3.274940 2.129541 2.991138 4.502395 16 C 2.512831 1.507448 2.539252 2.912290 3.477408 17 H 3.394892 2.153905 3.305730 3.845649 4.301517 18 H 2.991111 2.129600 3.274884 3.487044 3.816824 19 O 3.782938 2.813640 3.772609 4.193830 4.487959 20 O 4.193657 3.772276 2.814071 3.782948 5.094848 21 C 4.565707 3.720175 3.720460 4.565764 5.435681 22 H 4.806727 3.823199 3.823203 4.806679 5.763301 23 H 5.518454 4.697571 4.697927 5.518540 6.315866 6 7 8 9 10 6 H 0.000000 7 C 3.810947 0.000000 8 H 4.015625 1.073443 0.000000 9 C 3.320534 1.400850 2.262928 0.000000 10 H 3.008217 2.263030 2.833158 1.073408 0.000000 11 H 2.508283 3.639201 4.425458 2.537678 2.412844 12 H 4.291605 2.537059 2.412432 3.638870 4.424922 13 C 3.477429 3.137681 4.010998 2.772655 3.423709 14 H 4.301523 3.327743 4.342252 2.797135 3.504288 15 H 3.816922 4.216584 5.032945 3.818581 4.342620 16 C 3.992446 2.772201 3.423567 3.137676 4.010750 17 H 4.929193 2.796616 3.504000 3.327635 4.341995 18 H 4.502427 3.818036 4.342345 4.216598 5.032708 19 O 5.095066 1.412423 2.060115 2.293215 3.293289 20 O 4.487911 2.293226 3.293151 1.412337 2.060038 21 C 5.435724 2.308959 3.230805 2.308909 3.230855 22 H 5.763212 2.998234 3.958243 2.998179 3.958131 23 H 6.315947 3.034683 3.785987 3.034606 3.786136 11 12 13 14 15 11 H 0.000000 12 H 4.857294 0.000000 13 C 2.199446 3.510357 0.000000 14 H 2.471441 4.169031 1.108591 0.000000 15 H 2.583156 4.215265 1.110137 1.769212 0.000000 16 C 3.510329 2.199445 1.540970 2.192056 2.180056 17 H 4.168982 2.471482 2.192078 2.320735 2.903737 18 H 4.215286 2.583018 2.180059 2.903735 2.284443 19 O 4.459275 2.926758 3.489379 3.340277 4.558522 20 O 2.927014 4.459103 2.930313 2.398249 3.931923 21 C 4.109015 4.108943 3.337667 2.748541 4.357162 22 H 4.231603 4.231896 3.020865 2.270682 3.887183 23 H 4.971512 4.971340 4.413387 3.746901 5.417361 16 17 18 19 20 16 C 0.000000 17 H 1.108589 0.000000 18 H 1.110128 1.769204 0.000000 19 O 2.929892 2.397649 3.931388 0.000000 20 O 3.489454 3.340314 4.558662 2.330044 0.000000 21 C 3.337558 2.748370 4.357042 1.452360 1.452382 22 H 3.020923 2.270829 3.887262 2.082865 2.082825 23 H 4.413244 3.746675 5.417193 2.076544 2.076550 21 22 23 21 C 0.000000 22 H 1.097563 0.000000 23 H 1.098186 1.861104 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 2.023286 0.703260 -0.702579 2 6 0 1.093826 1.354806 0.100914 3 6 0 1.094325 -1.354818 0.101087 4 6 0 2.023461 -0.703077 -0.702529 5 1 0 2.617877 1.248421 -1.428683 6 1 0 2.618116 -1.248110 -1.428692 7 6 0 -0.628252 0.700564 -0.996166 8 1 0 -0.368321 1.416795 -1.752294 9 6 0 -0.628273 -0.700286 -0.996492 10 1 0 -0.367880 -1.416363 -1.752556 11 1 0 0.934850 -2.428634 0.008132 12 1 0 0.934390 2.428660 0.008076 13 6 0 0.703280 -0.770488 1.434487 14 1 0 -0.288004 -1.160482 1.741464 15 1 0 1.422131 -1.142091 2.194466 16 6 0 0.703064 0.770483 1.434433 17 1 0 -0.288313 1.160253 1.741386 18 1 0 1.421829 1.142352 2.194350 19 8 0 -1.697385 1.164939 -0.198514 20 8 0 -1.697256 -1.165104 -0.199048 21 6 0 -2.361143 -0.000234 0.359292 22 1 0 -2.217784 -0.000524 1.447453 23 1 0 -3.403205 -0.000221 0.012711 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8999647 1.0978457 1.0232429 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3665981125 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\y3com\exercise (2)\E2exoTSPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000947 -0.000010 0.000322 Ang= 0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.543299410225E-02 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000469 0.000005663 -0.000000965 2 6 -0.000005817 -0.000000824 0.000003129 3 6 0.000014972 0.000004520 -0.000001451 4 6 -0.000007222 -0.000013883 -0.000012581 5 1 -0.000000528 -0.000000076 -0.000000051 6 1 -0.000001748 0.000000338 0.000001401 7 6 0.000003163 -0.000012988 -0.000000246 8 1 0.000001686 0.000000922 0.000002233 9 6 -0.000004288 0.000011208 0.000014562 10 1 -0.000007556 -0.000001509 -0.000003120 11 1 -0.000003630 0.000002925 0.000002106 12 1 -0.000000131 0.000001398 -0.000000186 13 6 0.000000320 -0.000002250 0.000002209 14 1 -0.000001675 0.000000645 -0.000007157 15 1 0.000002961 0.000001034 0.000001919 16 6 -0.000001571 0.000001375 -0.000003391 17 1 0.000000564 0.000001109 -0.000000193 18 1 0.000000228 -0.000001540 -0.000000212 19 8 -0.000003199 0.000001183 -0.000003504 20 8 0.000008948 0.000001987 0.000005479 21 6 0.000000203 0.000002330 -0.000004068 22 1 0.000003792 -0.000003077 0.000004211 23 1 0.000000059 -0.000000490 -0.000000123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014972 RMS 0.000004925 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014920 RMS 0.000002160 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.07959 0.00100 0.00195 0.00306 0.00437 Eigenvalues --- 0.00873 0.00928 0.01060 0.01161 0.01339 Eigenvalues --- 0.01524 0.01587 0.01834 0.01927 0.02031 Eigenvalues --- 0.02190 0.02444 0.02729 0.02892 0.03103 Eigenvalues --- 0.03705 0.03757 0.04472 0.04850 0.05054 Eigenvalues --- 0.05221 0.05423 0.05512 0.05678 0.06016 Eigenvalues --- 0.06442 0.06523 0.07511 0.07809 0.10201 Eigenvalues --- 0.10241 0.10365 0.10984 0.13279 0.17023 Eigenvalues --- 0.22098 0.22538 0.22774 0.23261 0.23533 Eigenvalues --- 0.23939 0.24746 0.25114 0.25511 0.26284 Eigenvalues --- 0.26565 0.26892 0.27699 0.29199 0.30705 Eigenvalues --- 0.31997 0.33125 0.34471 0.36146 0.40296 Eigenvalues --- 0.51419 0.53167 0.60947 Eigenvectors required to have negative eigenvalues: R4 R9 D62 D64 D58 1 -0.51154 -0.49077 0.20913 -0.20818 -0.19272 D60 D67 D71 R5 R10 1 0.18572 -0.18316 0.17836 -0.15383 -0.15282 RFO step: Lambda0=3.415089461D-10 Lambda=-2.05762490D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00012944 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62802 0.00000 0.00000 -0.00004 -0.00004 2.62798 R2 2.65759 -0.00001 0.00000 -0.00001 -0.00001 2.65758 R3 2.05100 0.00000 0.00000 0.00001 0.00001 2.05101 R4 4.05176 0.00000 0.00000 0.00065 0.00065 4.05241 R5 4.46236 0.00000 0.00000 0.00010 0.00010 4.46245 R6 2.05902 0.00000 0.00000 -0.00001 -0.00001 2.05901 R7 2.84866 0.00000 0.00000 -0.00003 -0.00003 2.84864 R8 2.62791 0.00001 0.00000 0.00004 0.00004 2.62796 R9 4.05320 -0.00001 0.00000 -0.00067 -0.00067 4.05253 R10 4.46304 0.00000 0.00000 -0.00048 -0.00048 4.46257 R11 2.05898 0.00000 0.00000 0.00002 0.00002 2.05900 R12 2.84861 0.00000 0.00000 0.00003 0.00003 2.84864 R13 2.05102 0.00000 0.00000 -0.00001 -0.00001 2.05101 R14 2.02851 0.00000 0.00000 -0.00003 -0.00003 2.02848 R15 2.64722 0.00001 0.00000 0.00001 0.00001 2.64723 R16 2.66909 0.00000 0.00000 -0.00007 -0.00007 2.66903 R17 2.02845 0.00000 0.00000 0.00003 0.00003 2.02848 R18 2.66893 0.00001 0.00000 0.00007 0.00007 2.66900 R19 2.09493 0.00000 0.00000 0.00000 0.00000 2.09493 R20 2.09785 0.00000 0.00000 -0.00001 -0.00001 2.09785 R21 2.91201 0.00000 0.00000 -0.00001 -0.00001 2.91201 R22 4.29097 0.00000 0.00000 0.00078 0.00078 4.29174 R23 2.09493 0.00000 0.00000 0.00001 0.00001 2.09494 R24 2.09784 0.00000 0.00000 0.00000 0.00000 2.09784 R25 2.74456 0.00000 0.00000 0.00002 0.00002 2.74458 R26 2.74460 0.00000 0.00000 -0.00002 -0.00002 2.74458 R27 2.07409 0.00000 0.00000 0.00001 0.00001 2.07410 R28 2.07527 0.00000 0.00000 0.00000 0.00000 2.07528 A1 2.05847 0.00000 0.00000 0.00002 0.00002 2.05849 A2 2.11455 0.00000 0.00000 0.00000 0.00000 2.11454 A3 2.09699 0.00000 0.00000 -0.00001 -0.00001 2.09698 A4 1.66916 0.00000 0.00000 -0.00010 -0.00010 1.66906 A5 1.54350 0.00000 0.00000 -0.00012 -0.00012 1.54337 A6 2.10634 0.00000 0.00000 0.00002 0.00002 2.10636 A7 2.09757 0.00000 0.00000 0.00007 0.00007 2.09764 A8 1.71086 0.00000 0.00000 0.00002 0.00002 1.71088 A9 1.69729 0.00000 0.00000 -0.00019 -0.00019 1.69710 A10 1.38641 0.00000 0.00000 0.00007 0.00007 1.38647 A11 2.14589 0.00000 0.00000 -0.00020 -0.00020 2.14570 A12 2.00366 0.00000 0.00000 0.00002 0.00002 2.00368 A13 1.66882 0.00000 0.00000 0.00020 0.00020 1.66902 A14 1.54311 0.00000 0.00000 0.00018 0.00018 1.54329 A15 2.10643 0.00000 0.00000 -0.00005 -0.00005 2.10638 A16 2.09765 0.00000 0.00000 -0.00003 -0.00003 2.09763 A17 1.71080 0.00000 0.00000 0.00006 0.00006 1.71085 A18 1.69715 0.00000 0.00000 0.00001 0.00001 1.69715 A19 1.38649 0.00000 0.00000 0.00000 0.00000 1.38649 A20 2.14570 0.00000 0.00000 0.00006 0.00006 2.14575 A21 2.00372 0.00000 0.00000 -0.00003 -0.00003 2.00369 A22 2.05850 0.00000 0.00000 -0.00002 -0.00002 2.05848 A23 2.09696 0.00000 0.00000 0.00002 0.00002 2.09698 A24 2.11455 0.00000 0.00000 0.00000 0.00000 2.11455 A25 1.88101 0.00000 0.00000 -0.00011 -0.00011 1.88091 A26 1.79125 0.00000 0.00000 0.00003 0.00003 1.79128 A27 2.30106 0.00000 0.00000 0.00011 0.00011 2.30117 A28 1.94091 0.00000 0.00000 0.00005 0.00005 1.94096 A29 1.90593 0.00000 0.00000 0.00004 0.00004 1.90598 A30 1.88077 0.00000 0.00000 0.00011 0.00011 1.88088 A31 1.79109 0.00000 0.00000 0.00016 0.00016 1.79125 A32 2.30133 -0.00001 0.00000 -0.00012 -0.00012 2.30120 A33 1.90603 0.00000 0.00000 -0.00004 -0.00004 1.90599 A34 1.94095 0.00001 0.00000 -0.00001 -0.00001 1.94094 A35 1.91828 0.00000 0.00000 -0.00004 -0.00004 1.91825 A36 1.88369 0.00000 0.00000 0.00002 0.00002 1.88371 A37 1.96887 0.00000 0.00000 0.00000 0.00000 1.96886 A38 1.84595 0.00000 0.00000 0.00000 0.00000 1.84595 A39 1.93016 0.00000 0.00000 0.00000 0.00000 1.93016 A40 1.91224 0.00000 0.00000 0.00002 0.00002 1.91226 A41 2.14644 0.00000 0.00000 0.00009 0.00009 2.14652 A42 1.96884 0.00000 0.00000 0.00001 0.00001 1.96885 A43 1.91821 0.00000 0.00000 -0.00001 -0.00001 1.91820 A44 1.88375 0.00000 0.00000 0.00001 0.00001 1.88376 A45 1.93019 0.00000 0.00000 -0.00002 -0.00002 1.93017 A46 1.91226 0.00000 0.00000 0.00002 0.00002 1.91227 A47 1.84595 0.00000 0.00000 0.00000 0.00000 1.84594 A48 1.87452 0.00000 0.00000 0.00000 0.00000 1.87452 A49 1.87452 0.00000 0.00000 0.00000 0.00000 1.87452 A50 1.86178 0.00000 0.00000 0.00001 0.00001 1.86179 A51 1.89790 0.00000 0.00000 -0.00002 -0.00002 1.89788 A52 1.88856 0.00000 0.00000 -0.00001 -0.00001 1.88855 A53 1.89781 0.00000 0.00000 0.00004 0.00004 1.89785 A54 1.88854 0.00000 0.00000 0.00001 0.00001 1.88855 A55 2.02287 0.00000 0.00000 -0.00002 -0.00002 2.02285 A56 1.81266 0.00000 0.00000 -0.00034 -0.00034 1.81232 D1 -1.16006 0.00000 0.00000 0.00010 0.00010 -1.15996 D2 -1.61514 0.00000 0.00000 0.00013 0.00013 -1.61501 D3 -2.95439 0.00000 0.00000 0.00013 0.00013 -2.95426 D4 0.61623 0.00000 0.00000 -0.00018 -0.00018 0.61606 D5 1.80804 0.00000 0.00000 0.00012 0.00012 1.80816 D6 1.35295 0.00000 0.00000 0.00016 0.00016 1.35311 D7 0.01370 0.00000 0.00000 0.00016 0.00016 0.01386 D8 -2.69886 0.00000 0.00000 -0.00015 -0.00015 -2.69901 D9 -0.00013 0.00000 0.00000 0.00012 0.00012 -0.00001 D10 2.96978 0.00000 0.00000 0.00013 0.00013 2.96991 D11 -2.97004 0.00000 0.00000 0.00009 0.00009 -2.96994 D12 -0.00013 0.00000 0.00000 0.00010 0.00010 -0.00003 D13 1.01673 0.00000 0.00000 0.00008 0.00008 1.01681 D14 3.02736 0.00000 0.00000 0.00010 0.00010 3.02746 D15 -3.13496 0.00000 0.00000 0.00008 0.00008 -3.13488 D16 -1.12433 0.00000 0.00000 0.00010 0.00010 -1.12423 D17 -1.10304 0.00000 0.00000 0.00007 0.00007 -1.10297 D18 0.90759 0.00000 0.00000 0.00008 0.00008 0.90768 D19 -0.58702 0.00000 0.00000 0.00020 0.00020 -0.58681 D20 -2.74983 0.00000 0.00000 0.00023 0.00023 -2.74960 D21 1.52814 0.00000 0.00000 0.00024 0.00024 1.52838 D22 1.17341 0.00000 0.00000 -0.00002 -0.00002 1.17339 D23 -0.98941 0.00000 0.00000 0.00001 0.00001 -0.98940 D24 -2.99462 0.00000 0.00000 0.00002 0.00002 -2.99460 D25 1.33000 0.00000 0.00000 -0.00009 -0.00009 1.32992 D26 -0.83281 0.00000 0.00000 -0.00005 -0.00005 -0.83287 D27 -2.83802 0.00000 0.00000 -0.00005 -0.00005 -2.83807 D28 2.95966 0.00000 0.00000 -0.00008 -0.00008 2.95958 D29 0.79684 0.00000 0.00000 -0.00005 -0.00005 0.79679 D30 -1.20837 0.00000 0.00000 -0.00005 -0.00005 -1.20842 D31 1.15993 0.00000 0.00000 0.00004 0.00004 1.15997 D32 -1.80816 0.00000 0.00000 0.00003 0.00003 -1.80813 D33 1.61489 0.00000 0.00000 0.00010 0.00010 1.61499 D34 -1.35320 0.00000 0.00000 0.00009 0.00009 -1.35311 D35 2.95400 0.00000 0.00000 0.00021 0.00021 2.95421 D36 -0.01410 0.00000 0.00000 0.00021 0.00021 -0.01389 D37 -0.61599 0.00000 0.00000 -0.00009 -0.00009 -0.61608 D38 2.69910 0.00000 0.00000 -0.00009 -0.00009 2.69900 D39 -1.01707 0.00000 0.00000 0.00013 0.00013 -1.01695 D40 -3.02764 0.00000 0.00000 0.00005 0.00005 -3.02759 D41 3.13463 0.00000 0.00000 0.00012 0.00012 3.13474 D42 1.12406 0.00000 0.00000 0.00004 0.00004 1.12410 D43 1.10268 0.00000 0.00000 0.00014 0.00014 1.10282 D44 -0.90789 0.00000 0.00000 0.00007 0.00007 -0.90782 D45 2.74967 0.00000 0.00000 0.00009 0.00009 2.74975 D46 -1.52830 0.00000 0.00000 0.00008 0.00008 -1.52822 D47 0.58682 0.00000 0.00000 0.00012 0.00012 0.58694 D48 0.98972 0.00000 0.00000 -0.00014 -0.00014 0.98958 D49 2.99493 0.00000 0.00000 -0.00014 -0.00014 2.99479 D50 -1.17313 0.00000 0.00000 -0.00011 -0.00011 -1.17324 D51 0.83330 0.00000 0.00000 -0.00020 -0.00020 0.83311 D52 2.83852 0.00000 0.00000 -0.00020 -0.00020 2.83832 D53 -1.32954 0.00000 0.00000 -0.00016 -0.00016 -1.32971 D54 -0.79641 0.00000 0.00000 -0.00020 -0.00020 -0.79661 D55 1.20881 0.00000 0.00000 -0.00020 -0.00020 1.20861 D56 -2.95926 0.00000 0.00000 -0.00017 -0.00017 -2.95942 D57 0.00019 0.00000 0.00000 -0.00012 -0.00012 0.00007 D58 -1.80620 0.00000 0.00000 -0.00025 -0.00025 -1.80645 D59 1.93343 0.00000 0.00000 0.00010 0.00010 1.93353 D60 1.80713 0.00000 0.00000 -0.00053 -0.00053 1.80659 D61 0.00073 0.00000 0.00000 -0.00066 -0.00066 0.00007 D62 -2.54282 0.00000 0.00000 -0.00031 -0.00031 -2.54313 D63 -1.93332 0.00000 0.00000 -0.00012 -0.00012 -1.93344 D64 2.54347 0.00000 0.00000 -0.00025 -0.00025 2.54322 D65 -0.00008 0.00000 0.00000 0.00010 0.00010 0.00002 D66 -1.95609 0.00000 0.00000 -0.00011 -0.00011 -1.95619 D67 2.71074 0.00000 0.00000 0.00015 0.00015 2.71088 D68 0.03642 0.00000 0.00000 -0.00020 -0.00020 0.03622 D69 1.95589 0.00000 0.00000 0.00022 0.00022 1.95611 D70 -0.03629 0.00000 0.00000 0.00004 0.00004 -0.03625 D71 -2.71132 0.00000 0.00000 0.00035 0.00035 -2.71097 D72 -1.72171 0.00000 0.00000 0.00005 0.00005 -1.72166 D73 2.53238 0.00000 0.00000 0.00005 0.00005 2.53242 D74 0.46350 0.00000 0.00000 0.00002 0.00002 0.46352 D75 0.00010 0.00000 0.00000 -0.00017 -0.00017 -0.00008 D76 2.15630 0.00000 0.00000 -0.00020 -0.00020 2.15609 D77 -2.09878 0.00000 0.00000 -0.00021 -0.00021 -2.09899 D78 -2.15619 0.00000 0.00000 -0.00012 -0.00012 -2.15631 D79 0.00001 0.00000 0.00000 -0.00015 -0.00015 -0.00014 D80 2.02812 0.00000 0.00000 -0.00015 -0.00015 2.02796 D81 2.09891 0.00000 0.00000 -0.00014 -0.00014 2.09878 D82 -2.02807 0.00000 0.00000 -0.00017 -0.00017 -2.02824 D83 0.00004 0.00000 0.00000 -0.00017 -0.00017 -0.00013 D84 1.20907 0.00000 0.00000 0.00002 0.00002 1.20909 D85 -0.05753 0.00000 0.00000 0.00022 0.00022 -0.05732 D86 1.98642 0.00000 0.00000 0.00026 0.00026 1.98668 D87 -2.08597 0.00000 0.00000 0.00021 0.00021 -2.08576 D88 0.05749 0.00000 0.00000 -0.00016 -0.00016 0.05733 D89 -1.98652 0.00000 0.00000 -0.00016 -0.00016 -1.98668 D90 2.08593 0.00000 0.00000 -0.00016 -0.00016 2.08577 D91 -1.56448 0.00000 0.00000 0.00003 0.00003 -1.56446 D92 0.45635 0.00000 0.00000 0.00005 0.00005 0.45640 D93 2.58748 0.00000 0.00000 0.00007 0.00007 2.58755 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000754 0.001800 YES RMS Displacement 0.000129 0.001200 YES Predicted change in Energy=-1.011742D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3907 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4063 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0853 -DE/DX = 0.0 ! ! R4 R(2,7) 2.1441 -DE/DX = 0.0 ! ! R5 R(2,8) 2.3614 -DE/DX = 0.0 ! ! R6 R(2,12) 1.0896 -DE/DX = 0.0 ! ! R7 R(2,16) 1.5074 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3906 -DE/DX = 0.0 ! ! R9 R(3,9) 2.1449 -DE/DX = 0.0 ! ! R10 R(3,10) 2.3617 -DE/DX = 0.0 ! ! R11 R(3,11) 1.0896 -DE/DX = 0.0 ! ! R12 R(3,13) 1.5074 -DE/DX = 0.0 ! ! R13 R(4,6) 1.0854 -DE/DX = 0.0 ! ! R14 R(7,8) 1.0734 -DE/DX = 0.0 ! ! R15 R(7,9) 1.4009 -DE/DX = 0.0 ! ! R16 R(7,19) 1.4124 -DE/DX = 0.0 ! ! R17 R(9,10) 1.0734 -DE/DX = 0.0 ! ! R18 R(9,20) 1.4123 -DE/DX = 0.0 ! ! R19 R(13,14) 1.1086 -DE/DX = 0.0 ! ! R20 R(13,15) 1.1101 -DE/DX = 0.0 ! ! R21 R(13,16) 1.541 -DE/DX = 0.0 ! ! R22 R(14,22) 2.2707 -DE/DX = 0.0 ! ! R23 R(16,17) 1.1086 -DE/DX = 0.0 ! ! R24 R(16,18) 1.1101 -DE/DX = 0.0 ! ! R25 R(19,21) 1.4524 -DE/DX = 0.0 ! ! R26 R(20,21) 1.4524 -DE/DX = 0.0 ! ! R27 R(21,22) 1.0976 -DE/DX = 0.0 ! ! R28 R(21,23) 1.0982 -DE/DX = 0.0 ! ! A1 A(2,1,4) 117.9415 -DE/DX = 0.0 ! ! A2 A(2,1,5) 121.1546 -DE/DX = 0.0 ! ! A3 A(4,1,5) 120.1489 -DE/DX = 0.0 ! ! A4 A(1,2,7) 95.6361 -DE/DX = 0.0 ! ! A5 A(1,2,8) 88.4358 -DE/DX = 0.0 ! ! A6 A(1,2,12) 120.6845 -DE/DX = 0.0 ! ! A7 A(1,2,16) 120.1821 -DE/DX = 0.0 ! ! A8 A(7,2,12) 98.0251 -DE/DX = 0.0 ! ! A9 A(7,2,16) 97.2477 -DE/DX = 0.0 ! ! A10 A(8,2,12) 79.4353 -DE/DX = 0.0 ! ! A11 A(8,2,16) 122.9507 -DE/DX = 0.0 ! ! A12 A(12,2,16) 114.8011 -DE/DX = 0.0 ! ! A13 A(4,3,9) 95.6164 -DE/DX = 0.0 ! ! A14 A(4,3,10) 88.4137 -DE/DX = 0.0 ! ! A15 A(4,3,11) 120.6893 -DE/DX = 0.0 ! ! A16 A(4,3,13) 120.1867 -DE/DX = 0.0 ! ! A17 A(9,3,11) 98.0215 -DE/DX = 0.0 ! ! A18 A(9,3,13) 97.2394 -DE/DX = 0.0 ! ! A19 A(10,3,11) 79.4403 -DE/DX = 0.0 ! ! A20 A(10,3,13) 122.9393 -DE/DX = 0.0 ! ! A21 A(11,3,13) 114.8048 -DE/DX = 0.0 ! ! A22 A(1,4,3) 117.9436 -DE/DX = 0.0 ! ! A23 A(1,4,6) 120.1467 -DE/DX = 0.0 ! ! A24 A(3,4,6) 121.1547 -DE/DX = 0.0 ! ! A25 A(2,7,9) 107.7742 -DE/DX = 0.0 ! ! A26 A(2,7,19) 102.6312 -DE/DX = 0.0 ! ! A27 A(8,7,9) 131.8411 -DE/DX = 0.0 ! ! A28 A(8,7,19) 111.206 -DE/DX = 0.0 ! ! A29 A(9,7,19) 109.202 -DE/DX = 0.0 ! ! A30 A(3,9,7) 107.7601 -DE/DX = 0.0 ! ! A31 A(3,9,20) 102.6217 -DE/DX = 0.0 ! ! A32 A(7,9,10) 131.8565 -DE/DX = 0.0 ! ! A33 A(7,9,20) 109.2077 -DE/DX = 0.0 ! ! A34 A(10,9,20) 111.2081 -DE/DX = 0.0 ! ! A35 A(3,13,14) 109.9095 -DE/DX = 0.0 ! ! A36 A(3,13,15) 107.9277 -DE/DX = 0.0 ! ! A37 A(3,13,16) 112.8078 -DE/DX = 0.0 ! ! A38 A(14,13,15) 105.7649 -DE/DX = 0.0 ! ! A39 A(14,13,16) 110.5899 -DE/DX = 0.0 ! ! A40 A(15,13,16) 109.5635 -DE/DX = 0.0 ! ! A41 A(13,14,22) 122.9819 -DE/DX = 0.0 ! ! A42 A(2,16,13) 112.8064 -DE/DX = 0.0 ! ! A43 A(2,16,17) 109.9054 -DE/DX = 0.0 ! ! A44 A(2,16,18) 107.9308 -DE/DX = 0.0 ! ! A45 A(13,16,17) 110.5918 -DE/DX = 0.0 ! ! A46 A(13,16,18) 109.5642 -DE/DX = 0.0 ! ! A47 A(17,16,18) 105.765 -DE/DX = 0.0 ! ! A48 A(7,19,21) 107.402 -DE/DX = 0.0 ! ! A49 A(9,20,21) 107.4019 -DE/DX = 0.0 ! ! A50 A(19,21,20) 106.6721 -DE/DX = 0.0 ! ! A51 A(19,21,22) 108.7414 -DE/DX = 0.0 ! ! A52 A(19,21,23) 108.2066 -DE/DX = 0.0 ! ! A53 A(20,21,22) 108.7367 -DE/DX = 0.0 ! ! A54 A(20,21,23) 108.2055 -DE/DX = 0.0 ! ! A55 A(22,21,23) 115.9018 -DE/DX = 0.0 ! ! A56 A(14,22,21) 103.8578 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -66.4664 -DE/DX = 0.0 ! ! D2 D(4,1,2,8) -92.5407 -DE/DX = 0.0 ! ! D3 D(4,1,2,12) -169.2743 -DE/DX = 0.0 ! ! D4 D(4,1,2,16) 35.3075 -DE/DX = 0.0 ! ! D5 D(5,1,2,7) 103.5928 -DE/DX = 0.0 ! ! D6 D(5,1,2,8) 77.5185 -DE/DX = 0.0 ! ! D7 D(5,1,2,12) 0.7849 -DE/DX = 0.0 ! ! D8 D(5,1,2,16) -154.6333 -DE/DX = 0.0 ! ! D9 D(2,1,4,3) -0.0076 -DE/DX = 0.0 ! ! D10 D(2,1,4,6) 170.1559 -DE/DX = 0.0 ! ! D11 D(5,1,4,3) -170.1707 -DE/DX = 0.0 ! ! D12 D(5,1,4,6) -0.0072 -DE/DX = 0.0 ! ! D13 D(1,2,7,9) 58.2544 -DE/DX = 0.0 ! ! D14 D(1,2,7,19) 173.4552 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) -179.6202 -DE/DX = 0.0 ! ! D16 D(12,2,7,19) -64.4195 -DE/DX = 0.0 ! ! D17 D(16,2,7,9) -63.1994 -DE/DX = 0.0 ! ! D18 D(16,2,7,19) 52.0013 -DE/DX = 0.0 ! ! D19 D(1,2,16,13) -33.6336 -DE/DX = 0.0 ! ! D20 D(1,2,16,17) -157.5539 -DE/DX = 0.0 ! ! D21 D(1,2,16,18) 87.5561 -DE/DX = 0.0 ! ! D22 D(7,2,16,13) 67.2312 -DE/DX = 0.0 ! ! D23 D(7,2,16,17) -56.6892 -DE/DX = 0.0 ! ! D24 D(7,2,16,18) -171.5791 -DE/DX = 0.0 ! ! D25 D(8,2,16,13) 76.2036 -DE/DX = 0.0 ! ! D26 D(8,2,16,17) -47.7167 -DE/DX = 0.0 ! ! D27 D(8,2,16,18) -162.6067 -DE/DX = 0.0 ! ! D28 D(12,2,16,13) 169.5761 -DE/DX = 0.0 ! ! D29 D(12,2,16,17) 45.6557 -DE/DX = 0.0 ! ! D30 D(12,2,16,18) -69.2342 -DE/DX = 0.0 ! ! D31 D(9,3,4,1) 66.4592 -DE/DX = 0.0 ! ! D32 D(9,3,4,6) -103.6002 -DE/DX = 0.0 ! ! D33 D(10,3,4,1) 92.5265 -DE/DX = 0.0 ! ! D34 D(10,3,4,6) -77.5329 -DE/DX = 0.0 ! ! D35 D(11,3,4,1) 169.2515 -DE/DX = 0.0 ! ! D36 D(11,3,4,6) -0.8078 -DE/DX = 0.0 ! ! D37 D(13,3,4,1) -35.2939 -DE/DX = 0.0 ! ! D38 D(13,3,4,6) 154.6468 -DE/DX = 0.0 ! ! D39 D(4,3,9,7) -58.2739 -DE/DX = 0.0 ! ! D40 D(4,3,9,20) -173.471 -DE/DX = 0.0 ! ! D41 D(11,3,9,7) 179.6009 -DE/DX = 0.0 ! ! D42 D(11,3,9,20) 64.4038 -DE/DX = 0.0 ! ! D43 D(13,3,9,7) 63.1789 -DE/DX = 0.0 ! ! D44 D(13,3,9,20) -52.0182 -DE/DX = 0.0 ! ! D45 D(4,3,13,14) 157.5442 -DE/DX = 0.0 ! ! D46 D(4,3,13,15) -87.5654 -DE/DX = 0.0 ! ! D47 D(4,3,13,16) 33.6222 -DE/DX = 0.0 ! ! D48 D(9,3,13,14) 56.7067 -DE/DX = 0.0 ! ! D49 D(9,3,13,15) 171.5971 -DE/DX = 0.0 ! ! D50 D(9,3,13,16) -67.2153 -DE/DX = 0.0 ! ! D51 D(10,3,13,14) 47.7448 -DE/DX = 0.0 ! ! D52 D(10,3,13,15) 162.6352 -DE/DX = 0.0 ! ! D53 D(10,3,13,16) -76.1772 -DE/DX = 0.0 ! ! D54 D(11,3,13,14) -45.6308 -DE/DX = 0.0 ! ! D55 D(11,3,13,15) 69.2596 -DE/DX = 0.0 ! ! D56 D(11,3,13,16) -169.5529 -DE/DX = 0.0 ! ! D57 D(2,7,9,3) 0.0109 -DE/DX = 0.0 ! ! D58 D(2,7,9,10) -103.4878 -DE/DX = 0.0 ! ! D59 D(2,7,9,20) 110.7774 -DE/DX = 0.0 ! ! D60 D(8,7,9,3) 103.5407 -DE/DX = 0.0 ! ! D61 D(8,7,9,10) 0.042 -DE/DX = 0.0 ! ! D62 D(8,7,9,20) -145.6928 -DE/DX = 0.0 ! ! D63 D(19,7,9,3) -110.771 -DE/DX = 0.0 ! ! D64 D(19,7,9,10) 145.7303 -DE/DX = 0.0 ! ! D65 D(19,7,9,20) -0.0045 -DE/DX = 0.0 ! ! D66 D(2,7,19,21) -112.0754 -DE/DX = 0.0 ! ! D67 D(8,7,19,21) 155.3137 -DE/DX = 0.0 ! ! D68 D(9,7,19,21) 2.0864 -DE/DX = 0.0 ! ! D69 D(3,9,20,21) 112.0643 -DE/DX = 0.0 ! ! D70 D(7,9,20,21) -2.0793 -DE/DX = 0.0 ! ! D71 D(10,9,20,21) -155.3474 -DE/DX = 0.0 ! ! D72 D(3,13,14,22) -98.6467 -DE/DX = 0.0 ! ! D73 D(15,13,14,22) 145.0944 -DE/DX = 0.0 ! ! D74 D(16,13,14,22) 26.5566 -DE/DX = 0.0 ! ! D75 D(3,13,16,2) 0.0056 -DE/DX = 0.0 ! ! D76 D(3,13,16,17) 123.5466 -DE/DX = 0.0 ! ! D77 D(3,13,16,18) -120.2513 -DE/DX = 0.0 ! ! D78 D(14,13,16,2) -123.5406 -DE/DX = 0.0 ! ! D79 D(14,13,16,17) 0.0005 -DE/DX = 0.0 ! ! D80 D(14,13,16,18) 116.2026 -DE/DX = 0.0 ! ! D81 D(15,13,16,2) 120.2589 -DE/DX = 0.0 ! ! D82 D(15,13,16,17) -116.2 -DE/DX = 0.0 ! ! D83 D(15,13,16,18) 0.0021 -DE/DX = 0.0 ! ! D84 D(13,14,22,21) 69.2745 -DE/DX = 0.0 ! ! D85 D(7,19,21,20) -3.2965 -DE/DX = 0.0 ! ! D86 D(7,19,21,22) 113.8136 -DE/DX = 0.0 ! ! D87 D(7,19,21,23) -119.5171 -DE/DX = 0.0 ! ! D88 D(9,20,21,19) 3.2938 -DE/DX = 0.0 ! ! D89 D(9,20,21,22) -113.8194 -DE/DX = 0.0 ! ! D90 D(9,20,21,23) 119.5152 -DE/DX = 0.0 ! ! D91 D(19,21,22,14) -89.6383 -DE/DX = 0.0 ! ! D92 D(20,21,22,14) 26.1468 -DE/DX = 0.0 ! ! D93 D(23,21,22,14) 148.2517 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.024656 -0.710854 -0.689268 2 6 0 -1.089569 -1.356238 0.112668 3 6 0 -1.095579 1.353342 0.098412 4 6 0 -2.027691 0.695460 -0.696707 5 1 0 -2.622030 -1.261074 -1.409247 6 1 0 -2.627346 1.235416 -1.422551 7 6 0 0.625256 -0.704408 -0.997136 8 1 0 0.362724 -1.425184 -1.748029 9 6 0 0.622425 0.696417 -1.004922 10 1 0 0.356518 1.407926 -1.763377 11 1 0 -0.938790 2.426964 -0.001118 12 1 0 -0.928450 -2.430250 0.024693 13 6 0 -0.696188 0.776921 1.432781 14 1 0 0.295936 1.170535 1.732336 15 1 0 -1.411700 1.151132 2.194629 16 6 0 -0.692837 -0.764024 1.440933 17 1 0 0.300965 -1.150162 1.744616 18 1 0 -1.406752 -1.133273 2.206678 19 8 0 1.699601 -1.162375 -0.202789 20 8 0 1.694729 1.167628 -0.215732 21 6 0 2.363975 0.007087 0.345222 22 1 0 2.226464 0.012898 1.434121 23 1 0 3.404158 0.007315 -0.006959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390686 0.000000 3 C 2.396775 2.709623 0.000000 4 C 1.406337 2.396794 1.390632 0.000000 5 H 1.085342 2.161878 3.382049 2.165404 0.000000 6 H 2.165389 3.382059 2.161839 1.085352 2.496531 7 C 2.667743 2.144101 2.897556 3.014633 3.320327 8 H 2.707549 2.361377 3.640905 3.363999 3.008398 9 C 3.014480 2.897124 2.144862 2.667979 3.810740 10 H 3.363470 3.640236 2.361741 2.707369 4.015061 11 H 3.390953 3.787915 1.089566 2.160477 4.291591 12 H 2.160493 1.089588 3.787999 3.390990 2.508260 13 C 2.912283 2.539255 1.507420 2.512819 3.992419 14 H 3.845639 3.305681 2.153935 3.394877 4.929177 15 H 3.487058 3.274940 2.129541 2.991138 4.502395 16 C 2.512831 1.507448 2.539252 2.912290 3.477408 17 H 3.394892 2.153905 3.305730 3.845649 4.301517 18 H 2.991111 2.129600 3.274884 3.487044 3.816824 19 O 3.782938 2.813640 3.772609 4.193830 4.487959 20 O 4.193657 3.772276 2.814071 3.782948 5.094848 21 C 4.565707 3.720175 3.720460 4.565764 5.435681 22 H 4.806727 3.823199 3.823203 4.806679 5.763301 23 H 5.518454 4.697571 4.697927 5.518540 6.315866 6 7 8 9 10 6 H 0.000000 7 C 3.810947 0.000000 8 H 4.015625 1.073443 0.000000 9 C 3.320534 1.400850 2.262928 0.000000 10 H 3.008217 2.263030 2.833158 1.073408 0.000000 11 H 2.508283 3.639201 4.425458 2.537678 2.412844 12 H 4.291605 2.537059 2.412432 3.638870 4.424922 13 C 3.477429 3.137681 4.010998 2.772655 3.423709 14 H 4.301523 3.327743 4.342252 2.797135 3.504288 15 H 3.816922 4.216584 5.032945 3.818581 4.342620 16 C 3.992446 2.772201 3.423567 3.137676 4.010750 17 H 4.929193 2.796616 3.504000 3.327635 4.341995 18 H 4.502427 3.818036 4.342345 4.216598 5.032708 19 O 5.095066 1.412423 2.060115 2.293215 3.293289 20 O 4.487911 2.293226 3.293151 1.412337 2.060038 21 C 5.435724 2.308959 3.230805 2.308909 3.230855 22 H 5.763212 2.998234 3.958243 2.998179 3.958131 23 H 6.315947 3.034683 3.785987 3.034606 3.786136 11 12 13 14 15 11 H 0.000000 12 H 4.857294 0.000000 13 C 2.199446 3.510357 0.000000 14 H 2.471441 4.169031 1.108591 0.000000 15 H 2.583156 4.215265 1.110137 1.769212 0.000000 16 C 3.510329 2.199445 1.540970 2.192056 2.180056 17 H 4.168982 2.471482 2.192078 2.320735 2.903737 18 H 4.215286 2.583018 2.180059 2.903735 2.284443 19 O 4.459275 2.926758 3.489379 3.340277 4.558522 20 O 2.927014 4.459103 2.930313 2.398249 3.931923 21 C 4.109015 4.108943 3.337667 2.748541 4.357162 22 H 4.231603 4.231896 3.020865 2.270682 3.887183 23 H 4.971512 4.971340 4.413387 3.746901 5.417361 16 17 18 19 20 16 C 0.000000 17 H 1.108589 0.000000 18 H 1.110128 1.769204 0.000000 19 O 2.929892 2.397649 3.931388 0.000000 20 O 3.489454 3.340314 4.558662 2.330044 0.000000 21 C 3.337558 2.748370 4.357042 1.452360 1.452382 22 H 3.020923 2.270829 3.887262 2.082865 2.082825 23 H 4.413244 3.746675 5.417193 2.076544 2.076550 21 22 23 21 C 0.000000 22 H 1.097563 0.000000 23 H 1.098186 1.861104 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 2.023286 0.703260 -0.702579 2 6 0 1.093826 1.354806 0.100914 3 6 0 1.094325 -1.354818 0.101087 4 6 0 2.023461 -0.703077 -0.702529 5 1 0 2.617877 1.248421 -1.428683 6 1 0 2.618116 -1.248110 -1.428692 7 6 0 -0.628252 0.700564 -0.996166 8 1 0 -0.368321 1.416795 -1.752294 9 6 0 -0.628273 -0.700286 -0.996492 10 1 0 -0.367880 -1.416363 -1.752556 11 1 0 0.934850 -2.428634 0.008132 12 1 0 0.934390 2.428660 0.008076 13 6 0 0.703280 -0.770488 1.434487 14 1 0 -0.288004 -1.160482 1.741464 15 1 0 1.422131 -1.142091 2.194466 16 6 0 0.703064 0.770483 1.434433 17 1 0 -0.288313 1.160253 1.741386 18 1 0 1.421829 1.142352 2.194350 19 8 0 -1.697385 1.164939 -0.198514 20 8 0 -1.697256 -1.165104 -0.199048 21 6 0 -2.361143 -0.000234 0.359292 22 1 0 -2.217784 -0.000524 1.447453 23 1 0 -3.403205 -0.000221 0.012711 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8999647 1.0978457 1.0232429 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16990 -1.08389 -1.06195 -0.97187 -0.94749 Alpha occ. eigenvalues -- -0.94382 -0.87094 -0.80575 -0.78358 -0.76468 Alpha occ. eigenvalues -- -0.65774 -0.64638 -0.62452 -0.59963 -0.57200 Alpha occ. eigenvalues -- -0.57092 -0.55800 -0.52432 -0.50339 -0.50086 Alpha occ. eigenvalues -- -0.49232 -0.48981 -0.47425 -0.46326 -0.43306 Alpha occ. eigenvalues -- -0.42411 -0.42274 -0.39272 -0.30820 -0.30189 Alpha virt. eigenvalues -- 0.01161 0.01458 0.05898 0.07901 0.08624 Alpha virt. eigenvalues -- 0.10960 0.15053 0.15320 0.15900 0.16613 Alpha virt. eigenvalues -- 0.17783 0.17929 0.18452 0.18523 0.19413 Alpha virt. eigenvalues -- 0.20262 0.20760 0.20874 0.21392 0.21796 Alpha virt. eigenvalues -- 0.22340 0.23072 0.23448 0.23710 0.23925 Alpha virt. eigenvalues -- 0.23990 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16990 -1.08389 -1.06195 -0.97187 -0.94749 1 1 C 1S 0.05038 0.35476 0.01488 0.14101 0.38387 2 1PX -0.02396 -0.08928 -0.00889 -0.01443 0.01198 3 1PY -0.00886 -0.06371 0.01135 -0.03191 -0.09556 4 1PZ 0.01353 0.07422 0.00398 -0.03792 -0.02325 5 2 C 1S 0.07571 0.34947 0.04547 -0.01393 0.04233 6 1PX -0.01826 0.03888 -0.01520 0.02023 0.12730 7 1PY -0.02593 -0.10881 0.00254 0.00167 -0.03217 8 1PZ 0.00111 0.00651 -0.00276 -0.13299 -0.13711 9 3 C 1S 0.07568 0.34942 -0.04569 -0.01430 0.04514 10 1PX -0.01825 0.03886 0.01514 0.02026 0.12748 11 1PY 0.02592 0.10883 0.00246 -0.00166 0.03209 12 1PZ 0.00111 0.00649 0.00277 -0.13298 -0.13714 13 4 C 1S 0.05038 0.35476 -0.01516 0.14085 0.38536 14 1PX -0.02396 -0.08928 0.00894 -0.01437 0.01147 15 1PY 0.00886 0.06370 0.01130 0.03202 0.09451 16 1PZ 0.01353 0.07422 -0.00403 -0.03796 -0.02287 17 5 H 1S 0.01265 0.10626 0.00629 0.06578 0.16418 18 6 H 1S 0.01265 0.10626 -0.00638 0.06572 0.16486 19 7 C 1S 0.29178 0.07914 0.15747 0.36397 -0.22089 20 1PX -0.13044 0.09774 -0.11559 0.00271 0.01695 21 1PY -0.07010 -0.01757 0.11099 -0.07825 0.04155 22 1PZ 0.10476 -0.00688 0.08470 -0.04913 0.00420 23 8 H 1S 0.07241 0.05050 0.06543 0.16182 -0.08365 24 9 C 1S 0.29184 0.07897 -0.15746 0.36392 -0.22040 25 1PX -0.13049 0.09780 0.11551 0.00271 0.01725 26 1PY 0.07002 0.01769 0.11109 0.07830 -0.04190 27 1PZ 0.10483 -0.00695 -0.08465 -0.04909 0.00419 28 10 H 1S 0.07242 0.05044 -0.06545 0.16177 -0.08321 29 11 H 1S 0.02719 0.11185 -0.02574 0.00002 0.00010 30 12 H 1S 0.02720 0.11188 0.02568 0.00019 -0.00124 31 13 C 1S 0.08108 0.32368 -0.02509 -0.30799 -0.28296 32 1PX -0.01142 0.03522 0.00479 0.00652 0.03101 33 1PY 0.01308 0.04999 0.01501 -0.05620 -0.05054 34 1PZ -0.02366 -0.07932 0.01050 -0.03809 -0.04089 35 14 H 1S 0.04718 0.11256 -0.02052 -0.14383 -0.13396 36 15 H 1S 0.02515 0.12582 -0.00901 -0.14073 -0.12378 37 16 C 1S 0.08110 0.32370 0.02492 -0.30781 -0.28438 38 1PX -0.01142 0.03523 -0.00484 0.00652 0.03083 39 1PY -0.01308 -0.04997 0.01504 0.05631 0.04970 40 1PZ -0.02366 -0.07933 -0.01045 -0.03816 -0.04040 41 17 H 1S 0.04719 0.11257 0.02049 -0.14374 -0.13460 42 18 H 1S 0.02516 0.12583 0.00894 -0.14065 -0.12445 43 19 O 1S 0.47121 -0.14669 0.62434 -0.04704 0.05230 44 1PX 0.05743 0.03529 0.05466 0.16513 -0.14885 45 1PY -0.21077 0.05204 -0.08863 0.04782 -0.05384 46 1PZ -0.03222 -0.00507 -0.03462 -0.15668 0.10301 47 20 O 1S 0.47139 -0.14713 -0.62414 -0.04708 0.05174 48 1PX 0.05744 0.03523 -0.05471 0.16513 -0.14852 49 1PY 0.21082 -0.05209 -0.08852 -0.04774 0.05364 50 1PZ -0.03215 -0.00507 0.03462 -0.15671 0.10291 51 21 C 1S 0.33187 -0.11906 0.00014 -0.34958 0.29621 52 1PX 0.15153 -0.02324 0.00002 0.02436 -0.03454 53 1PY 0.00001 0.00007 0.25060 0.00002 0.00020 54 1PZ -0.11795 0.04123 0.00002 -0.04428 0.00185 55 22 H 1S 0.10831 -0.02760 0.00004 -0.18248 0.12002 56 23 H 1S 0.10119 -0.04737 0.00005 -0.15741 0.14582 6 7 8 9 10 O O O O O Eigenvalues -- -0.94382 -0.87094 -0.80575 -0.78358 -0.76468 1 1 C 1S 0.23882 -0.07765 -0.00972 0.29749 -0.19328 2 1PX -0.07873 -0.02541 0.00876 -0.01657 -0.17513 3 1PY 0.16915 0.01736 -0.00572 0.19914 0.22353 4 1PZ 0.06384 -0.01100 0.02734 -0.01133 0.15040 5 2 C 1S 0.45408 -0.02362 0.05740 0.06503 0.36564 6 1PX 0.03420 -0.04074 0.02489 0.17618 -0.02618 7 1PY 0.01875 -0.00082 -0.00327 -0.00868 0.13714 8 1PZ 0.00168 -0.01776 0.11107 -0.23799 -0.01594 9 3 C 1S -0.45381 -0.02351 -0.05768 -0.06523 0.36559 10 1PX -0.03344 -0.04071 -0.02481 -0.17613 -0.02628 11 1PY 0.01892 0.00079 -0.00316 -0.00862 -0.13716 12 1PZ -0.00243 -0.01768 -0.11103 0.23803 -0.01589 13 4 C 1S -0.23661 -0.07761 0.00985 -0.29733 -0.19342 14 1PX 0.07877 -0.02541 -0.00866 0.01662 -0.17507 15 1PY 0.16972 -0.01740 -0.00557 0.19929 -0.22347 16 1PZ -0.06399 -0.01097 -0.02743 0.01123 0.15042 17 5 H 1S 0.10955 -0.03511 -0.01377 0.19248 -0.13850 18 6 H 1S -0.10860 -0.03510 0.01385 -0.19239 -0.13860 19 7 C 1S 0.08172 0.26146 -0.33691 -0.09360 -0.04208 20 1PX 0.05068 0.11498 0.02725 0.02451 0.06289 21 1PY 0.05916 -0.21534 -0.22903 -0.06342 0.08134 22 1PZ 0.00123 -0.11230 0.03611 -0.00899 0.03026 23 8 H 1S 0.07153 0.10570 -0.25177 -0.05406 0.01542 24 9 C 1S -0.08328 0.26142 0.33699 0.09360 -0.04182 25 1PX -0.05048 0.11500 -0.02718 -0.02452 0.06279 26 1PY 0.05885 0.21542 -0.22897 -0.06342 -0.08153 27 1PZ -0.00115 -0.11218 -0.03624 0.00891 0.03020 28 10 H 1S -0.07214 0.10566 0.25183 0.05407 0.01562 29 11 H 1S -0.21778 -0.00840 -0.01289 -0.01922 0.25249 30 12 H 1S 0.21778 -0.00847 0.01269 0.01908 0.25249 31 13 C 1S -0.23529 -0.02632 -0.17093 0.31605 -0.15472 32 1PX -0.02795 -0.02642 -0.01192 -0.02751 0.03887 33 1PY 0.13921 -0.00037 0.09405 -0.17127 -0.15154 34 1PZ 0.07878 -0.00224 -0.00718 0.03233 -0.19135 35 14 H 1S -0.10634 0.00704 -0.09156 0.19324 -0.08796 36 15 H 1S -0.11134 -0.02193 -0.10079 0.17612 -0.10275 37 16 C 1S 0.23373 -0.02646 0.17108 -0.31596 -0.15480 38 1PX 0.02808 -0.02643 0.01188 0.02757 0.03884 39 1PY 0.13949 0.00028 0.09393 -0.17135 0.15149 40 1PZ -0.07902 -0.00223 0.00731 -0.03222 -0.19137 41 17 H 1S 0.10561 0.00696 0.09164 -0.19321 -0.08800 42 18 H 1S 0.11066 -0.02201 0.10089 -0.17606 -0.10279 43 19 O 1S -0.09082 -0.37417 0.10970 0.04684 0.03744 44 1PX 0.05457 -0.09068 -0.28281 -0.11643 -0.01535 45 1PY 0.02208 -0.16766 -0.06262 -0.02362 0.03599 46 1PZ -0.02358 0.07006 0.24512 0.06976 0.03448 47 20 O 1S 0.09108 -0.37408 -0.10986 -0.04680 0.03736 48 1PX -0.05564 -0.09073 0.28282 0.11640 -0.01503 49 1PY 0.02244 0.16765 -0.06244 -0.02358 -0.03608 50 1PZ 0.02439 0.07019 -0.24514 -0.06982 0.03422 51 21 C 1S 0.00109 0.43115 0.00007 -0.00002 0.04225 52 1PX -0.00013 -0.09792 -0.00004 -0.00001 -0.02502 53 1PY -0.06684 -0.00008 0.27615 0.10151 0.00014 54 1PZ 0.00003 0.08090 0.00009 0.00001 0.01772 55 22 H 1S 0.00047 0.23110 0.00004 -0.00002 0.02117 56 23 H 1S 0.00053 0.23010 0.00004 0.00000 0.03096 11 12 13 14 15 O O O O O Eigenvalues -- -0.65774 -0.64638 -0.62452 -0.59963 -0.57200 1 1 C 1S -0.01421 0.02936 -0.03592 -0.23072 0.01931 2 1PX -0.06883 0.07034 -0.19175 -0.12887 0.05219 3 1PY -0.06256 0.03260 -0.19575 -0.13118 -0.06934 4 1PZ 0.11717 -0.16552 0.15875 0.10410 0.04304 5 2 C 1S 0.02666 -0.01462 -0.05578 0.22119 0.00931 6 1PX 0.01845 -0.11319 -0.03106 -0.13856 -0.00522 7 1PY -0.12936 0.12148 -0.29052 0.17467 -0.02450 8 1PZ 0.03994 -0.06276 -0.01508 -0.00380 0.08084 9 3 C 1S 0.02669 -0.01466 -0.05588 -0.22118 0.00935 10 1PX 0.01836 -0.11312 -0.03101 0.13857 -0.00523 11 1PY 0.12929 -0.12153 0.29059 0.17467 0.02455 12 1PZ 0.03992 -0.06273 -0.01506 0.00379 0.08082 13 4 C 1S -0.01431 0.02938 -0.03581 0.23071 0.01927 14 1PX -0.06886 0.07036 -0.19173 0.12894 0.05211 15 1PY 0.06260 -0.03261 0.19565 -0.13119 0.06939 16 1PZ 0.11719 -0.16555 0.15871 -0.10412 0.04309 17 5 H 1S -0.10088 0.11980 -0.21948 -0.25446 -0.01378 18 6 H 1S -0.10096 0.11984 -0.21937 0.25449 -0.01387 19 7 C 1S -0.07137 0.01607 0.04090 0.03959 -0.02165 20 1PX -0.05315 0.09257 0.14221 0.10800 -0.25473 21 1PY -0.25478 0.06634 0.09479 0.02867 0.18045 22 1PZ 0.25133 0.13378 -0.03151 -0.05777 0.20295 23 8 H 1S -0.26673 0.00207 0.09415 0.08623 -0.07213 24 9 C 1S -0.07135 0.01607 0.04089 -0.03965 -0.02165 25 1PX -0.05320 0.09258 0.14228 -0.10805 -0.25471 26 1PY 0.25467 -0.06641 -0.09480 0.02862 -0.18053 27 1PZ 0.25141 0.13372 -0.03162 0.05791 0.20284 28 10 H 1S -0.26670 0.00215 0.09424 -0.08634 -0.07213 29 11 H 1S -0.07860 0.08650 -0.20890 -0.24498 -0.01435 30 12 H 1S -0.07867 0.08649 -0.20880 0.24498 -0.01432 31 13 C 1S -0.03706 -0.02631 -0.01670 0.16838 -0.00856 32 1PX 0.01451 -0.23284 -0.02054 -0.00297 0.01585 33 1PY 0.03135 -0.06324 0.14509 -0.06476 -0.02055 34 1PZ -0.12962 0.02851 -0.14804 0.17464 -0.08600 35 14 H 1S -0.05296 0.16721 -0.04681 0.12669 -0.02223 36 15 H 1S -0.07535 -0.08123 -0.11858 0.17289 -0.03338 37 16 C 1S -0.03703 -0.02639 -0.01680 -0.16838 -0.00857 38 1PX 0.01451 -0.23287 -0.02054 0.00301 0.01582 39 1PY -0.03135 0.06313 -0.14515 -0.06477 0.02055 40 1PZ -0.12961 0.02846 -0.14811 -0.17459 -0.08599 41 17 H 1S -0.05294 0.16717 -0.04685 -0.12670 -0.02222 42 18 H 1S -0.07533 -0.08131 -0.11867 -0.17286 -0.03338 43 19 O 1S -0.14364 -0.00063 0.12563 -0.02641 -0.15319 44 1PX 0.11167 0.23608 0.02292 -0.12718 0.31777 45 1PY -0.27358 0.06616 0.21347 -0.04275 -0.00397 46 1PZ 0.09806 0.21824 0.10823 0.11790 -0.29418 47 20 O 1S -0.14365 -0.00063 0.12563 0.02629 -0.15325 48 1PX 0.11166 0.23608 0.02286 0.12720 0.31770 49 1PY 0.27359 -0.06624 -0.21354 -0.04250 0.00421 50 1PZ 0.09818 0.21820 0.10821 -0.11799 -0.29418 51 21 C 1S -0.09887 0.01919 0.03063 0.00000 0.14288 52 1PX 0.32114 0.22137 -0.05167 0.00001 -0.31579 53 1PY 0.00003 -0.00008 -0.00009 0.15651 -0.00010 54 1PZ -0.05348 0.41428 0.23581 -0.00005 0.15204 55 22 H 1S -0.07030 0.30831 0.16748 -0.00006 0.15719 56 23 H 1S -0.23983 -0.20493 0.00459 0.00001 0.25914 16 17 18 19 20 O O O O O Eigenvalues -- -0.57092 -0.55800 -0.52432 -0.50339 -0.50086 1 1 C 1S 0.05166 -0.00180 -0.00948 -0.01725 0.01890 2 1PX 0.03360 0.00214 0.24125 0.18610 -0.03830 3 1PY 0.02463 0.11421 -0.27985 0.02366 -0.16965 4 1PZ -0.07523 0.12487 -0.07042 -0.24687 0.07180 5 2 C 1S -0.11593 -0.02145 0.01444 -0.08574 -0.00360 6 1PX -0.01813 0.20345 -0.15326 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0.06593 -0.00441 -0.37821 27 1PZ 0.25297 -0.04598 -0.06036 -0.03334 -0.18573 28 10 H 1S -0.31459 0.03735 0.01934 0.02229 0.23000 29 11 H 1S 0.09263 -0.02018 0.03735 -0.26621 0.01349 30 12 H 1S -0.09271 -0.02004 0.03742 0.26622 0.01220 31 13 C 1S -0.07153 -0.02980 -0.00610 0.03420 -0.00931 32 1PX 0.03919 0.37891 0.19600 0.19697 -0.07182 33 1PY 0.02618 -0.00854 -0.26773 0.01265 -0.07342 34 1PZ -0.10045 0.20939 -0.22520 -0.13325 0.00910 35 14 H 1S -0.08447 -0.18896 -0.10317 -0.14728 0.06278 36 15 H 1S -0.07029 0.26063 0.04171 0.04016 -0.01868 37 16 C 1S 0.07154 -0.02981 -0.00610 -0.03422 -0.00913 38 1PX -0.03930 0.37888 0.19582 -0.19751 -0.07067 39 1PY 0.02606 0.00867 0.26778 0.01286 0.07335 40 1PZ 0.10046 0.20944 -0.22517 0.13320 0.00853 41 17 H 1S 0.08451 -0.18893 -0.10308 0.14767 0.06194 42 18 H 1S 0.07022 0.26064 0.04169 -0.04041 -0.01833 43 19 O 1S -0.08270 -0.00313 0.04430 0.01741 -0.12841 44 1PX -0.27864 0.12073 -0.04545 0.06774 -0.01444 45 1PY -0.12350 0.01068 0.06040 0.07529 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0.00366 53 1PY 0.00014 -0.00186 0.01686 -0.00010 -0.00003 54 1PZ -0.33592 -0.00007 -0.00001 0.44830 0.08382 55 22 H 1S 0.60036 0.00012 0.00000 -0.37954 -0.12506 56 23 H 1S 0.40681 0.00009 -0.00003 0.61689 -0.00823 46 47 48 49 50 V V V V V Eigenvalues -- 0.20262 0.20760 0.20874 0.21392 0.21796 1 1 C 1S 0.04266 -0.04728 -0.05188 -0.41122 -0.17419 2 1PX -0.12537 0.01519 0.02702 0.12979 -0.04892 3 1PY 0.03194 -0.02170 -0.00574 0.04719 -0.09437 4 1PZ 0.14405 0.00555 -0.02688 -0.08499 0.05051 5 2 C 1S -0.17513 -0.02325 0.06698 0.33511 -0.16728 6 1PX -0.11663 0.00405 0.02394 0.12693 0.11216 7 1PY 0.05909 -0.10420 0.02155 0.00579 -0.31634 8 1PZ 0.00179 -0.01709 -0.02750 -0.12872 -0.00115 9 3 C 1S -0.17511 -0.02281 -0.06708 -0.33507 -0.16774 10 1PX -0.11658 0.00422 -0.02392 -0.12711 0.11195 11 1PY -0.05914 0.10402 0.02212 0.00524 0.31620 12 1PZ 0.00175 -0.01727 0.02742 0.12882 -0.00096 13 4 C 1S 0.04250 -0.04760 0.05160 0.41153 -0.17353 14 1PX -0.12530 0.01535 -0.02692 -0.12987 -0.04921 15 1PY 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0.07895 36 15 H 1S 0.40612 0.17561 0.04310 -0.27861 0.13924 37 16 C 1S 0.07006 -0.17830 0.07957 -0.34701 0.20152 38 1PX 0.43295 0.02842 -0.05007 0.12558 0.04794 39 1PY 0.01650 -0.11698 0.09657 -0.06352 -0.05461 40 1PZ 0.14252 -0.10099 -0.01068 -0.21324 0.00555 41 17 H 1S 0.28223 0.19457 -0.11895 0.37976 -0.07707 42 18 H 1S -0.40621 0.17552 -0.04253 0.27868 -0.13772 43 19 O 1S -0.00009 0.00125 0.00094 0.00095 -0.00029 44 1PX -0.00271 0.00202 -0.00144 -0.00702 0.00112 45 1PY -0.00380 0.00068 -0.00269 -0.00713 0.00347 46 1PZ -0.00369 -0.00979 0.00164 -0.01180 0.00198 47 20 O 1S 0.00009 0.00126 -0.00093 -0.00096 0.00031 48 1PX 0.00272 0.00202 0.00144 0.00702 -0.00114 49 1PY -0.00380 -0.00066 -0.00269 -0.00713 0.00351 50 1PZ 0.00368 -0.00979 -0.00167 0.01178 -0.00208 51 21 C 1S 0.00000 0.02498 0.00004 -0.00001 0.00009 52 1PX 0.00000 -0.00724 -0.00001 0.00000 -0.00004 53 1PY -0.00717 0.00000 -0.00112 -0.01217 0.00393 54 1PZ -0.00001 0.02463 0.00005 0.00000 0.00012 55 22 H 1S 0.00001 -0.05206 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0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.258233 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.857472 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.862200 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.258277 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.857451 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862202 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.425877 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.425802 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.791314 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.876222 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.871840 Mulliken charges: 1 1 C -0.201463 2 C -0.080706 3 C -0.080871 4 C -0.201286 5 H 0.142140 6 H 0.142128 7 C 0.006911 8 H 0.176736 9 C 0.006898 10 H 0.176756 11 H 0.129831 12 H 0.129817 13 C -0.258233 14 H 0.142528 15 H 0.137800 16 C -0.258277 17 H 0.142549 18 H 0.137798 19 O -0.425877 20 O -0.425802 21 C 0.208686 22 H 0.123778 23 H 0.128160 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.059324 2 C 0.049111 3 C 0.048959 4 C -0.059158 7 C 0.183647 9 C 0.183654 13 C 0.022094 16 C 0.022070 19 O -0.425877 20 O -0.425802 21 C 0.460623 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0674 Y= -0.0003 Z= 0.2351 Tot= 0.2446 N-N= 3.833665981125D+02 E-N=-6.904669533646D+02 KE=-3.754911723424D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.169899 -1.024700 2 O -1.083892 -1.115493 3 O -1.061950 -0.869016 4 O -0.971870 -0.974445 5 O -0.947489 -0.964095 6 O -0.943819 -0.982711 7 O -0.870942 -0.804201 8 O -0.805745 -0.745601 9 O -0.783580 -0.807142 10 O -0.764683 -0.793704 11 O -0.657743 -0.622441 12 O -0.646381 -0.619391 13 O -0.624519 -0.617277 14 O -0.599628 -0.643714 15 O -0.572001 -0.472054 16 O -0.570921 -0.540367 17 O -0.557999 -0.580340 18 O -0.524323 -0.499591 19 O -0.503392 -0.527393 20 O -0.500863 -0.465163 21 O -0.492317 -0.516472 22 O -0.489808 -0.350468 23 O -0.474249 -0.404785 24 O -0.463258 -0.468017 25 O -0.433059 -0.424575 26 O -0.424112 -0.433319 27 O -0.422744 -0.444424 28 O -0.392717 -0.386260 29 O -0.308200 -0.376305 30 O -0.301894 -0.301093 31 V 0.011606 -0.282775 32 V 0.014580 -0.299752 33 V 0.058981 -0.187658 34 V 0.079005 -0.152300 35 V 0.086242 -0.259069 36 V 0.109596 -0.133742 37 V 0.150525 -0.219135 38 V 0.153198 -0.229132 39 V 0.158999 -0.146451 40 V 0.166130 -0.166963 41 V 0.177833 -0.273440 42 V 0.179292 -0.222142 43 V 0.184518 -0.186230 44 V 0.185232 -0.246044 45 V 0.194130 -0.229556 46 V 0.202623 -0.265663 47 V 0.207602 -0.260452 48 V 0.208745 -0.242832 49 V 0.213921 -0.269467 50 V 0.217960 -0.266527 51 V 0.223402 -0.252214 52 V 0.230721 -0.264176 53 V 0.234484 -0.249932 54 V 0.237104 -0.260423 55 V 0.239251 -0.215161 56 V 0.239899 -0.249477 Total kinetic energy from orbitals=-3.754911723424D+01 1|1| IMPERIAL COLLEGE-CHWS-271|FTS|RPM6|ZDO|C9H12O2|MW4015|16-Nov-2017 |0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprint integ ral=grid=ultrafine pop=full||Title Card Required||0,1|C,-2.024655597,- 0.7108541983,-0.6892680107|C,-1.089569393,-1.35623761,0.1126681357|C,- 1.0955785349,1.353341538,0.0984121396|C,-2.0276911944,0.6954596113,-0. 6967072183|H,-2.6220296871,-1.2610736444,-1.4092469193|H,-2.6273463514 ,1.2354161698,-1.4225514188|C,0.6252556453,-0.7044081561,-0.9971355444 |H,0.3627235047,-1.4251835148,-1.7480286231|C,0.6224250641,0.696417388 1,-1.0049222548|H,0.3565178155,1.4079262631,-1.7633769379|H,-0.9387895 307,2.426964303,-0.0011175254|H,-0.928450022,-2.4302504655,0.024692781 2|C,-0.6961876819,0.7769211198,1.4327811167|H,0.2959362467,1.170535106 4,1.7323356148|H,-1.411699862,1.1511324034,2.1946289597|C,-0.692837328 6,-0.7640240282,1.440932563|H,0.3009650552,-1.15016211,1.7446159408|H, -1.4067517135,-1.1332731297,2.2066778118|O,1.6996012399,-1.1623745776, -0.202789468|O,1.694729391,1.1676278915,-0.215732275|C,2.3639745547,0. 007087161,0.3452217283|H,2.2264642919,0.0128976375,1.4341214241|H,3.40 41580871,0.0073148415,-0.0069590199||Version=EM64W-G09RevD.01|State=1- A|HF=-0.005433|RMSD=3.808e-009|RMSF=4.925e-006|Dipole=0.0270077,0.0006 66,0.092365|PG=C01 [X(C9H12O2)]||@ QUHEN THE CAUSS IS TAKEN AWAY THE EFFECT WANISHETH. -- PROVERBS AND REASONS OF THE YEAR 1585 AS REPRINTED IN PAISLEY MAGAZINE 1828. Job cpu time: 0 days 0 hours 1 minutes 8.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 16 11:11:16 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\y3com\exercise (2)\E2exoTSPM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.024655597,-0.7108541983,-0.6892680107 C,0,-1.089569393,-1.35623761,0.1126681357 C,0,-1.0955785349,1.353341538,0.0984121396 C,0,-2.0276911944,0.6954596113,-0.6967072183 H,0,-2.6220296871,-1.2610736444,-1.4092469193 H,0,-2.6273463514,1.2354161698,-1.4225514188 C,0,0.6252556453,-0.7044081561,-0.9971355444 H,0,0.3627235047,-1.4251835148,-1.7480286231 C,0,0.6224250641,0.6964173881,-1.0049222548 H,0,0.3565178155,1.4079262631,-1.7633769379 H,0,-0.9387895307,2.426964303,-0.0011175254 H,0,-0.928450022,-2.4302504655,0.0246927812 C,0,-0.6961876819,0.7769211198,1.4327811167 H,0,0.2959362467,1.1705351064,1.7323356148 H,0,-1.411699862,1.1511324034,2.1946289597 C,0,-0.6928373286,-0.7640240282,1.440932563 H,0,0.3009650552,-1.15016211,1.7446159408 H,0,-1.4067517135,-1.1332731297,2.2066778118 O,0,1.6996012399,-1.1623745776,-0.202789468 O,0,1.694729391,1.1676278915,-0.215732275 C,0,2.3639745547,0.007087161,0.3452217283 H,0,2.2264642919,0.0128976375,1.4341214241 H,0,3.4041580871,0.0073148415,-0.0069590199 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3907 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4063 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0853 calculate D2E/DX2 analytically ! ! R4 R(2,7) 2.1441 calculate D2E/DX2 analytically ! ! R5 R(2,8) 2.3614 calculate D2E/DX2 analytically ! ! R6 R(2,12) 1.0896 calculate D2E/DX2 analytically ! ! R7 R(2,16) 1.5074 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.3906 calculate D2E/DX2 analytically ! ! R9 R(3,9) 2.1449 calculate D2E/DX2 analytically ! ! R10 R(3,10) 2.3617 calculate D2E/DX2 analytically ! ! R11 R(3,11) 1.0896 calculate D2E/DX2 analytically ! ! R12 R(3,13) 1.5074 calculate D2E/DX2 analytically ! ! R13 R(4,6) 1.0854 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.0734 calculate D2E/DX2 analytically ! ! R15 R(7,9) 1.4009 calculate D2E/DX2 analytically ! ! R16 R(7,19) 1.4124 calculate D2E/DX2 analytically ! ! R17 R(9,10) 1.0734 calculate D2E/DX2 analytically ! ! R18 R(9,20) 1.4123 calculate D2E/DX2 analytically ! ! R19 R(13,14) 1.1086 calculate D2E/DX2 analytically ! ! R20 R(13,15) 1.1101 calculate D2E/DX2 analytically ! ! R21 R(13,16) 1.541 calculate D2E/DX2 analytically ! ! R22 R(14,22) 2.2707 calculate D2E/DX2 analytically ! ! R23 R(16,17) 1.1086 calculate D2E/DX2 analytically ! ! R24 R(16,18) 1.1101 calculate D2E/DX2 analytically ! ! R25 R(19,21) 1.4524 calculate D2E/DX2 analytically ! ! R26 R(20,21) 1.4524 calculate D2E/DX2 analytically ! ! R27 R(21,22) 1.0976 calculate D2E/DX2 analytically ! ! R28 R(21,23) 1.0982 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 117.9415 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 121.1546 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 120.1489 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 95.6361 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 88.4358 calculate D2E/DX2 analytically ! ! A6 A(1,2,12) 120.6845 calculate D2E/DX2 analytically ! ! A7 A(1,2,16) 120.1821 calculate D2E/DX2 analytically ! ! A8 A(7,2,12) 98.0251 calculate D2E/DX2 analytically ! ! A9 A(7,2,16) 97.2477 calculate D2E/DX2 analytically ! ! A10 A(8,2,12) 79.4353 calculate D2E/DX2 analytically ! ! A11 A(8,2,16) 122.9507 calculate D2E/DX2 analytically ! ! A12 A(12,2,16) 114.8011 calculate D2E/DX2 analytically ! ! A13 A(4,3,9) 95.6164 calculate D2E/DX2 analytically ! ! A14 A(4,3,10) 88.4137 calculate D2E/DX2 analytically ! ! A15 A(4,3,11) 120.6893 calculate D2E/DX2 analytically ! ! A16 A(4,3,13) 120.1867 calculate D2E/DX2 analytically ! ! A17 A(9,3,11) 98.0215 calculate D2E/DX2 analytically ! ! A18 A(9,3,13) 97.2394 calculate D2E/DX2 analytically ! ! A19 A(10,3,11) 79.4403 calculate D2E/DX2 analytically ! ! A20 A(10,3,13) 122.9393 calculate D2E/DX2 analytically ! ! A21 A(11,3,13) 114.8048 calculate D2E/DX2 analytically ! ! A22 A(1,4,3) 117.9436 calculate D2E/DX2 analytically ! ! A23 A(1,4,6) 120.1467 calculate D2E/DX2 analytically ! ! A24 A(3,4,6) 121.1547 calculate D2E/DX2 analytically ! ! A25 A(2,7,9) 107.7742 calculate D2E/DX2 analytically ! ! A26 A(2,7,19) 102.6312 calculate D2E/DX2 analytically ! ! A27 A(8,7,9) 131.8411 calculate D2E/DX2 analytically ! ! A28 A(8,7,19) 111.206 calculate D2E/DX2 analytically ! ! A29 A(9,7,19) 109.202 calculate D2E/DX2 analytically ! ! A30 A(3,9,7) 107.7601 calculate D2E/DX2 analytically ! ! A31 A(3,9,20) 102.6217 calculate D2E/DX2 analytically ! ! A32 A(7,9,10) 131.8565 calculate D2E/DX2 analytically ! ! A33 A(7,9,20) 109.2077 calculate D2E/DX2 analytically ! ! A34 A(10,9,20) 111.2081 calculate D2E/DX2 analytically ! ! A35 A(3,13,14) 109.9095 calculate D2E/DX2 analytically ! ! A36 A(3,13,15) 107.9277 calculate D2E/DX2 analytically ! ! A37 A(3,13,16) 112.8078 calculate D2E/DX2 analytically ! ! A38 A(14,13,15) 105.7649 calculate D2E/DX2 analytically ! ! A39 A(14,13,16) 110.5899 calculate D2E/DX2 analytically ! ! A40 A(15,13,16) 109.5635 calculate D2E/DX2 analytically ! ! A41 A(13,14,22) 122.9819 calculate D2E/DX2 analytically ! ! A42 A(2,16,13) 112.8064 calculate D2E/DX2 analytically ! ! A43 A(2,16,17) 109.9054 calculate D2E/DX2 analytically ! ! A44 A(2,16,18) 107.9308 calculate D2E/DX2 analytically ! ! A45 A(13,16,17) 110.5918 calculate D2E/DX2 analytically ! ! A46 A(13,16,18) 109.5642 calculate D2E/DX2 analytically ! ! A47 A(17,16,18) 105.765 calculate D2E/DX2 analytically ! ! A48 A(7,19,21) 107.402 calculate D2E/DX2 analytically ! ! A49 A(9,20,21) 107.4019 calculate D2E/DX2 analytically ! ! A50 A(19,21,20) 106.6721 calculate D2E/DX2 analytically ! ! A51 A(19,21,22) 108.7414 calculate D2E/DX2 analytically ! ! A52 A(19,21,23) 108.2066 calculate D2E/DX2 analytically ! ! A53 A(20,21,22) 108.7367 calculate D2E/DX2 analytically ! ! A54 A(20,21,23) 108.2055 calculate D2E/DX2 analytically ! ! A55 A(22,21,23) 115.9018 calculate D2E/DX2 analytically ! ! A56 A(14,22,21) 103.8578 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -66.4664 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,8) -92.5407 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,12) -169.2743 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,16) 35.3075 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,7) 103.5928 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,8) 77.5185 calculate D2E/DX2 analytically ! ! D7 D(5,1,2,12) 0.7849 calculate D2E/DX2 analytically ! ! D8 D(5,1,2,16) -154.6333 calculate D2E/DX2 analytically ! ! D9 D(2,1,4,3) -0.0076 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,6) 170.1559 calculate D2E/DX2 analytically ! ! D11 D(5,1,4,3) -170.1707 calculate D2E/DX2 analytically ! ! D12 D(5,1,4,6) -0.0072 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,9) 58.2544 calculate D2E/DX2 analytically ! ! D14 D(1,2,7,19) 173.4552 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) -179.6202 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,19) -64.4195 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,9) -63.1994 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,19) 52.0013 calculate D2E/DX2 analytically ! ! D19 D(1,2,16,13) -33.6336 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,17) -157.5539 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,18) 87.5561 calculate D2E/DX2 analytically ! ! D22 D(7,2,16,13) 67.2312 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,17) -56.6892 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,18) -171.5791 calculate D2E/DX2 analytically ! ! D25 D(8,2,16,13) 76.2036 calculate D2E/DX2 analytically ! ! D26 D(8,2,16,17) -47.7167 calculate D2E/DX2 analytically ! ! D27 D(8,2,16,18) -162.6067 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,13) 169.5761 calculate D2E/DX2 analytically ! ! D29 D(12,2,16,17) 45.6557 calculate D2E/DX2 analytically ! ! D30 D(12,2,16,18) -69.2342 calculate D2E/DX2 analytically ! ! D31 D(9,3,4,1) 66.4592 calculate D2E/DX2 analytically ! ! D32 D(9,3,4,6) -103.6002 calculate D2E/DX2 analytically ! ! D33 D(10,3,4,1) 92.5265 calculate D2E/DX2 analytically ! ! D34 D(10,3,4,6) -77.5329 calculate D2E/DX2 analytically ! ! D35 D(11,3,4,1) 169.2515 calculate D2E/DX2 analytically ! ! D36 D(11,3,4,6) -0.8078 calculate D2E/DX2 analytically ! ! D37 D(13,3,4,1) -35.2939 calculate D2E/DX2 analytically ! ! D38 D(13,3,4,6) 154.6468 calculate D2E/DX2 analytically ! ! D39 D(4,3,9,7) -58.2739 calculate D2E/DX2 analytically ! ! D40 D(4,3,9,20) -173.471 calculate D2E/DX2 analytically ! ! D41 D(11,3,9,7) 179.6009 calculate D2E/DX2 analytically ! ! D42 D(11,3,9,20) 64.4038 calculate D2E/DX2 analytically ! ! D43 D(13,3,9,7) 63.1789 calculate D2E/DX2 analytically ! ! D44 D(13,3,9,20) -52.0182 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,14) 157.5442 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,15) -87.5654 calculate D2E/DX2 analytically ! ! D47 D(4,3,13,16) 33.6222 calculate D2E/DX2 analytically ! ! D48 D(9,3,13,14) 56.7067 calculate D2E/DX2 analytically ! ! D49 D(9,3,13,15) 171.5971 calculate D2E/DX2 analytically ! ! D50 D(9,3,13,16) -67.2153 calculate D2E/DX2 analytically ! ! D51 D(10,3,13,14) 47.7448 calculate D2E/DX2 analytically ! ! D52 D(10,3,13,15) 162.6352 calculate D2E/DX2 analytically ! ! D53 D(10,3,13,16) -76.1772 calculate D2E/DX2 analytically ! ! D54 D(11,3,13,14) -45.6308 calculate D2E/DX2 analytically ! ! D55 D(11,3,13,15) 69.2596 calculate D2E/DX2 analytically ! ! D56 D(11,3,13,16) -169.5529 calculate D2E/DX2 analytically ! ! D57 D(2,7,9,3) 0.0109 calculate D2E/DX2 analytically ! ! D58 D(2,7,9,10) -103.4878 calculate D2E/DX2 analytically ! ! D59 D(2,7,9,20) 110.7774 calculate D2E/DX2 analytically ! ! D60 D(8,7,9,3) 103.5407 calculate D2E/DX2 analytically ! ! D61 D(8,7,9,10) 0.042 calculate D2E/DX2 analytically ! ! D62 D(8,7,9,20) -145.6928 calculate D2E/DX2 analytically ! ! D63 D(19,7,9,3) -110.771 calculate D2E/DX2 analytically ! ! D64 D(19,7,9,10) 145.7303 calculate D2E/DX2 analytically ! ! D65 D(19,7,9,20) -0.0045 calculate D2E/DX2 analytically ! ! D66 D(2,7,19,21) -112.0754 calculate D2E/DX2 analytically ! ! D67 D(8,7,19,21) 155.3137 calculate D2E/DX2 analytically ! ! D68 D(9,7,19,21) 2.0864 calculate D2E/DX2 analytically ! ! D69 D(3,9,20,21) 112.0643 calculate D2E/DX2 analytically ! ! D70 D(7,9,20,21) -2.0793 calculate D2E/DX2 analytically ! ! D71 D(10,9,20,21) -155.3474 calculate D2E/DX2 analytically ! ! D72 D(3,13,14,22) -98.6467 calculate D2E/DX2 analytically ! ! D73 D(15,13,14,22) 145.0944 calculate D2E/DX2 analytically ! ! D74 D(16,13,14,22) 26.5566 calculate D2E/DX2 analytically ! ! D75 D(3,13,16,2) 0.0056 calculate D2E/DX2 analytically ! ! D76 D(3,13,16,17) 123.5466 calculate D2E/DX2 analytically ! ! D77 D(3,13,16,18) -120.2513 calculate D2E/DX2 analytically ! ! D78 D(14,13,16,2) -123.5406 calculate D2E/DX2 analytically ! ! D79 D(14,13,16,17) 0.0005 calculate D2E/DX2 analytically ! ! D80 D(14,13,16,18) 116.2026 calculate D2E/DX2 analytically ! ! D81 D(15,13,16,2) 120.2589 calculate D2E/DX2 analytically ! ! D82 D(15,13,16,17) -116.2 calculate D2E/DX2 analytically ! ! D83 D(15,13,16,18) 0.0021 calculate D2E/DX2 analytically ! ! D84 D(13,14,22,21) 69.2745 calculate D2E/DX2 analytically ! ! D85 D(7,19,21,20) -3.2965 calculate D2E/DX2 analytically ! ! D86 D(7,19,21,22) 113.8136 calculate D2E/DX2 analytically ! ! D87 D(7,19,21,23) -119.5171 calculate D2E/DX2 analytically ! ! D88 D(9,20,21,19) 3.2938 calculate D2E/DX2 analytically ! ! D89 D(9,20,21,22) -113.8194 calculate D2E/DX2 analytically ! ! D90 D(9,20,21,23) 119.5152 calculate D2E/DX2 analytically ! ! D91 D(19,21,22,14) -89.6383 calculate D2E/DX2 analytically ! ! D92 D(20,21,22,14) 26.1468 calculate D2E/DX2 analytically ! ! D93 D(23,21,22,14) 148.2517 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 -2.024656 -0.710854 -0.689268 2 6 0 -1.089569 -1.356238 0.112668 3 6 0 -1.095579 1.353342 0.098412 4 6 0 -2.027691 0.695460 -0.696707 5 1 0 -2.622030 -1.261074 -1.409247 6 1 0 -2.627346 1.235416 -1.422551 7 6 0 0.625256 -0.704408 -0.997136 8 1 0 0.362724 -1.425184 -1.748029 9 6 0 0.622425 0.696417 -1.004922 10 1 0 0.356518 1.407926 -1.763377 11 1 0 -0.938790 2.426964 -0.001118 12 1 0 -0.928450 -2.430250 0.024693 13 6 0 -0.696188 0.776921 1.432781 14 1 0 0.295936 1.170535 1.732336 15 1 0 -1.411700 1.151132 2.194629 16 6 0 -0.692837 -0.764024 1.440933 17 1 0 0.300965 -1.150162 1.744616 18 1 0 -1.406752 -1.133273 2.206678 19 8 0 1.699601 -1.162375 -0.202789 20 8 0 1.694729 1.167628 -0.215732 21 6 0 2.363975 0.007087 0.345222 22 1 0 2.226464 0.012898 1.434121 23 1 0 3.404158 0.007315 -0.006959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390686 0.000000 3 C 2.396775 2.709623 0.000000 4 C 1.406337 2.396794 1.390632 0.000000 5 H 1.085342 2.161878 3.382049 2.165404 0.000000 6 H 2.165389 3.382059 2.161839 1.085352 2.496531 7 C 2.667743 2.144101 2.897556 3.014633 3.320327 8 H 2.707549 2.361377 3.640905 3.363999 3.008398 9 C 3.014480 2.897124 2.144862 2.667979 3.810740 10 H 3.363470 3.640236 2.361741 2.707369 4.015061 11 H 3.390953 3.787915 1.089566 2.160477 4.291591 12 H 2.160493 1.089588 3.787999 3.390990 2.508260 13 C 2.912283 2.539255 1.507420 2.512819 3.992419 14 H 3.845639 3.305681 2.153935 3.394877 4.929177 15 H 3.487058 3.274940 2.129541 2.991138 4.502395 16 C 2.512831 1.507448 2.539252 2.912290 3.477408 17 H 3.394892 2.153905 3.305730 3.845649 4.301517 18 H 2.991111 2.129600 3.274884 3.487044 3.816824 19 O 3.782938 2.813640 3.772609 4.193830 4.487959 20 O 4.193657 3.772276 2.814071 3.782948 5.094848 21 C 4.565707 3.720175 3.720460 4.565764 5.435681 22 H 4.806727 3.823199 3.823203 4.806679 5.763301 23 H 5.518454 4.697571 4.697927 5.518540 6.315866 6 7 8 9 10 6 H 0.000000 7 C 3.810947 0.000000 8 H 4.015625 1.073443 0.000000 9 C 3.320534 1.400850 2.262928 0.000000 10 H 3.008217 2.263030 2.833158 1.073408 0.000000 11 H 2.508283 3.639201 4.425458 2.537678 2.412844 12 H 4.291605 2.537059 2.412432 3.638870 4.424922 13 C 3.477429 3.137681 4.010998 2.772655 3.423709 14 H 4.301523 3.327743 4.342252 2.797135 3.504288 15 H 3.816922 4.216584 5.032945 3.818581 4.342620 16 C 3.992446 2.772201 3.423567 3.137676 4.010750 17 H 4.929193 2.796616 3.504000 3.327635 4.341995 18 H 4.502427 3.818036 4.342345 4.216598 5.032708 19 O 5.095066 1.412423 2.060115 2.293215 3.293289 20 O 4.487911 2.293226 3.293151 1.412337 2.060038 21 C 5.435724 2.308959 3.230805 2.308909 3.230855 22 H 5.763212 2.998234 3.958243 2.998179 3.958131 23 H 6.315947 3.034683 3.785987 3.034606 3.786136 11 12 13 14 15 11 H 0.000000 12 H 4.857294 0.000000 13 C 2.199446 3.510357 0.000000 14 H 2.471441 4.169031 1.108591 0.000000 15 H 2.583156 4.215265 1.110137 1.769212 0.000000 16 C 3.510329 2.199445 1.540970 2.192056 2.180056 17 H 4.168982 2.471482 2.192078 2.320735 2.903737 18 H 4.215286 2.583018 2.180059 2.903735 2.284443 19 O 4.459275 2.926758 3.489379 3.340277 4.558522 20 O 2.927014 4.459103 2.930313 2.398249 3.931923 21 C 4.109015 4.108943 3.337667 2.748541 4.357162 22 H 4.231603 4.231896 3.020865 2.270682 3.887183 23 H 4.971512 4.971340 4.413387 3.746901 5.417361 16 17 18 19 20 16 C 0.000000 17 H 1.108589 0.000000 18 H 1.110128 1.769204 0.000000 19 O 2.929892 2.397649 3.931388 0.000000 20 O 3.489454 3.340314 4.558662 2.330044 0.000000 21 C 3.337558 2.748370 4.357042 1.452360 1.452382 22 H 3.020923 2.270829 3.887262 2.082865 2.082825 23 H 4.413244 3.746675 5.417193 2.076544 2.076550 21 22 23 21 C 0.000000 22 H 1.097563 0.000000 23 H 1.098186 1.861104 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 2.023286 0.703260 -0.702579 2 6 0 1.093826 1.354806 0.100914 3 6 0 1.094325 -1.354818 0.101087 4 6 0 2.023461 -0.703077 -0.702529 5 1 0 2.617877 1.248421 -1.428683 6 1 0 2.618116 -1.248110 -1.428692 7 6 0 -0.628252 0.700564 -0.996166 8 1 0 -0.368321 1.416795 -1.752294 9 6 0 -0.628273 -0.700286 -0.996492 10 1 0 -0.367880 -1.416363 -1.752556 11 1 0 0.934850 -2.428634 0.008132 12 1 0 0.934390 2.428660 0.008076 13 6 0 0.703280 -0.770488 1.434487 14 1 0 -0.288004 -1.160482 1.741464 15 1 0 1.422131 -1.142091 2.194466 16 6 0 0.703064 0.770483 1.434433 17 1 0 -0.288313 1.160253 1.741386 18 1 0 1.421829 1.142352 2.194350 19 8 0 -1.697385 1.164939 -0.198514 20 8 0 -1.697256 -1.165104 -0.199048 21 6 0 -2.361143 -0.000234 0.359292 22 1 0 -2.217784 -0.000524 1.447453 23 1 0 -3.403205 -0.000221 0.012711 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8999647 1.0978457 1.0232429 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 3.823455742329 1.328968307036 -1.327681049913 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 2.067032232352 2.560211671573 0.190700519535 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 2.067974207837 -2.560234217715 0.191026044912 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 3.823786934087 -1.328623001234 -1.327587072147 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 4.947071107806 2.359173153333 -2.699819009986 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 4.947521732230 -2.358586559189 -2.699837410797 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 19 - 22 -1.187224616221 1.323874669763 -1.882480156527 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 23 - 23 -0.696026539328 2.677354200224 -3.311356139207 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C9 Shell 9 SP 6 bf 24 - 27 -1.187263578928 -1.323348197781 -1.883096111829 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H10 Shell 10 S 6 bf 28 - 28 -0.695192403484 -2.676538704015 -3.311850945913 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 29 - 29 1.766609582594 -4.589453265611 0.015366828219 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 30 - 30 1.765740932900 4.589502757551 0.015260547993 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C13 Shell 13 SP 6 bf 31 - 34 1.329006769572 -1.456010471444 2.710787569154 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H14 Shell 14 S 6 bf 35 - 35 -0.544249007712 -2.192992619286 3.290889864368 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 36 - 36 2.687438918501 -2.158238671758 4.146939340641 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C16 Shell 16 SP 6 bf 37 - 40 1.328598240642 1.456001438738 2.710684948079 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H17 Shell 17 S 6 bf 41 - 41 -0.544832289542 2.192561211825 3.290742832199 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H18 Shell 18 S 6 bf 42 - 42 2.686868170804 2.158732291772 4.146720075862 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 O19 Shell 19 SP 6 bf 43 - 46 -3.207593359975 2.201415911155 -0.375137358181 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 O20 Shell 20 SP 6 bf 47 - 50 -3.207348687528 -2.201728077585 -0.376146762103 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 C21 Shell 21 SP 6 bf 51 - 54 -4.461913038393 -0.000441463412 0.678963246792 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 H22 Shell 22 S 6 bf 55 - 55 -4.191004861765 -0.000991029988 2.735288912850 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H23 Shell 23 S 6 bf 56 - 56 -6.431126322645 -0.000417846564 0.024020437704 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3665981125 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\y3com\exercise (2)\E2exoTSPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.543299410003E-02 A.U. after 2 cycles NFock= 1 Conv=0.63D-09 -V/T= 0.9999 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.54D-01 Max=4.37D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.12D-02 Max=2.79D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=5.22D-03 Max=5.71D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=9.30D-04 Max=1.13D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=2.37D-04 Max=3.21D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=4.54D-05 Max=4.63D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=7.18D-06 Max=5.71D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=1.05D-06 Max=8.49D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 48 RMS=1.23D-07 Max=1.24D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 7 RMS=2.55D-08 Max=4.63D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 1 RMS=8.50D-09 Max=1.56D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=2.03D-09 Max=2.69D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 83.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16990 -1.08389 -1.06195 -0.97187 -0.94749 Alpha occ. eigenvalues -- -0.94382 -0.87094 -0.80575 -0.78358 -0.76468 Alpha occ. eigenvalues -- -0.65774 -0.64638 -0.62452 -0.59963 -0.57200 Alpha occ. eigenvalues -- -0.57092 -0.55800 -0.52432 -0.50339 -0.50086 Alpha occ. eigenvalues -- -0.49232 -0.48981 -0.47425 -0.46326 -0.43306 Alpha occ. eigenvalues -- -0.42411 -0.42274 -0.39272 -0.30820 -0.30189 Alpha virt. eigenvalues -- 0.01161 0.01458 0.05898 0.07901 0.08624 Alpha virt. eigenvalues -- 0.10960 0.15053 0.15320 0.15900 0.16613 Alpha virt. eigenvalues -- 0.17783 0.17929 0.18452 0.18523 0.19413 Alpha virt. eigenvalues -- 0.20262 0.20760 0.20874 0.21392 0.21796 Alpha virt. eigenvalues -- 0.22340 0.23072 0.23448 0.23710 0.23925 Alpha virt. eigenvalues -- 0.23990 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16990 -1.08389 -1.06195 -0.97187 -0.94749 1 1 C 1S 0.05038 0.35476 0.01488 0.14101 0.38387 2 1PX -0.02396 -0.08928 -0.00889 -0.01443 0.01198 3 1PY -0.00886 -0.06371 0.01135 -0.03191 -0.09556 4 1PZ 0.01353 0.07422 0.00398 -0.03792 -0.02325 5 2 C 1S 0.07571 0.34947 0.04547 -0.01393 0.04233 6 1PX -0.01826 0.03888 -0.01520 0.02023 0.12730 7 1PY -0.02593 -0.10881 0.00254 0.00167 -0.03217 8 1PZ 0.00111 0.00651 -0.00276 -0.13299 -0.13711 9 3 C 1S 0.07568 0.34942 -0.04569 -0.01430 0.04514 10 1PX -0.01825 0.03886 0.01514 0.02026 0.12748 11 1PY 0.02592 0.10883 0.00246 -0.00166 0.03209 12 1PZ 0.00111 0.00649 0.00277 -0.13298 -0.13714 13 4 C 1S 0.05038 0.35476 -0.01516 0.14085 0.38536 14 1PX -0.02396 -0.08928 0.00894 -0.01437 0.01147 15 1PY 0.00886 0.06370 0.01130 0.03202 0.09451 16 1PZ 0.01353 0.07422 -0.00403 -0.03796 -0.02287 17 5 H 1S 0.01265 0.10626 0.00629 0.06578 0.16418 18 6 H 1S 0.01265 0.10626 -0.00638 0.06572 0.16486 19 7 C 1S 0.29178 0.07914 0.15747 0.36397 -0.22089 20 1PX -0.13044 0.09774 -0.11559 0.00271 0.01695 21 1PY -0.07010 -0.01757 0.11099 -0.07825 0.04155 22 1PZ 0.10476 -0.00688 0.08470 -0.04913 0.00420 23 8 H 1S 0.07241 0.05050 0.06543 0.16182 -0.08365 24 9 C 1S 0.29184 0.07897 -0.15746 0.36392 -0.22040 25 1PX -0.13049 0.09780 0.11551 0.00271 0.01725 26 1PY 0.07002 0.01769 0.11109 0.07830 -0.04190 27 1PZ 0.10483 -0.00695 -0.08465 -0.04909 0.00419 28 10 H 1S 0.07242 0.05044 -0.06545 0.16177 -0.08321 29 11 H 1S 0.02719 0.11185 -0.02574 0.00002 0.00010 30 12 H 1S 0.02720 0.11188 0.02568 0.00019 -0.00124 31 13 C 1S 0.08108 0.32368 -0.02509 -0.30799 -0.28296 32 1PX -0.01142 0.03522 0.00479 0.00652 0.03101 33 1PY 0.01308 0.04999 0.01501 -0.05620 -0.05054 34 1PZ -0.02366 -0.07932 0.01050 -0.03809 -0.04089 35 14 H 1S 0.04718 0.11256 -0.02052 -0.14383 -0.13396 36 15 H 1S 0.02515 0.12582 -0.00901 -0.14073 -0.12378 37 16 C 1S 0.08110 0.32370 0.02492 -0.30781 -0.28438 38 1PX -0.01142 0.03523 -0.00484 0.00652 0.03083 39 1PY -0.01308 -0.04997 0.01504 0.05631 0.04970 40 1PZ -0.02366 -0.07933 -0.01045 -0.03816 -0.04040 41 17 H 1S 0.04719 0.11257 0.02049 -0.14374 -0.13460 42 18 H 1S 0.02516 0.12583 0.00894 -0.14065 -0.12445 43 19 O 1S 0.47121 -0.14669 0.62434 -0.04704 0.05230 44 1PX 0.05743 0.03529 0.05466 0.16513 -0.14885 45 1PY -0.21077 0.05204 -0.08863 0.04782 -0.05384 46 1PZ -0.03222 -0.00507 -0.03462 -0.15668 0.10301 47 20 O 1S 0.47139 -0.14713 -0.62414 -0.04708 0.05174 48 1PX 0.05744 0.03523 -0.05471 0.16513 -0.14852 49 1PY 0.21082 -0.05209 -0.08852 -0.04774 0.05364 50 1PZ -0.03215 -0.00507 0.03462 -0.15671 0.10291 51 21 C 1S 0.33187 -0.11906 0.00014 -0.34958 0.29621 52 1PX 0.15153 -0.02324 0.00002 0.02436 -0.03454 53 1PY 0.00001 0.00007 0.25060 0.00002 0.00020 54 1PZ -0.11795 0.04123 0.00002 -0.04428 0.00185 55 22 H 1S 0.10831 -0.02760 0.00004 -0.18248 0.12002 56 23 H 1S 0.10119 -0.04737 0.00005 -0.15741 0.14582 6 7 8 9 10 O O O O O Eigenvalues -- -0.94382 -0.87094 -0.80575 -0.78358 -0.76468 1 1 C 1S 0.23882 -0.07765 -0.00972 0.29749 -0.19328 2 1PX -0.07873 -0.02541 0.00876 -0.01657 -0.17513 3 1PY 0.16915 0.01736 -0.00572 0.19914 0.22353 4 1PZ 0.06384 -0.01100 0.02734 -0.01133 0.15040 5 2 C 1S 0.45408 -0.02362 0.05740 0.06503 0.36564 6 1PX 0.03420 -0.04074 0.02489 0.17618 -0.02618 7 1PY 0.01875 -0.00082 -0.00327 -0.00868 0.13714 8 1PZ 0.00168 -0.01776 0.11107 -0.23799 -0.01594 9 3 C 1S -0.45381 -0.02351 -0.05768 -0.06523 0.36559 10 1PX -0.03344 -0.04071 -0.02481 -0.17613 -0.02628 11 1PY 0.01892 0.00079 -0.00316 -0.00862 -0.13716 12 1PZ -0.00243 -0.01768 -0.11103 0.23803 -0.01589 13 4 C 1S -0.23661 -0.07761 0.00985 -0.29733 -0.19342 14 1PX 0.07877 -0.02541 -0.00866 0.01662 -0.17507 15 1PY 0.16972 -0.01740 -0.00557 0.19929 -0.22347 16 1PZ -0.06399 -0.01097 -0.02743 0.01123 0.15042 17 5 H 1S 0.10955 -0.03511 -0.01377 0.19248 -0.13850 18 6 H 1S -0.10860 -0.03510 0.01385 -0.19239 -0.13860 19 7 C 1S 0.08172 0.26146 -0.33691 -0.09360 -0.04208 20 1PX 0.05068 0.11498 0.02725 0.02451 0.06289 21 1PY 0.05916 -0.21534 -0.22903 -0.06342 0.08134 22 1PZ 0.00123 -0.11230 0.03611 -0.00899 0.03026 23 8 H 1S 0.07153 0.10570 -0.25177 -0.05406 0.01542 24 9 C 1S -0.08328 0.26142 0.33699 0.09360 -0.04182 25 1PX -0.05048 0.11500 -0.02718 -0.02452 0.06279 26 1PY 0.05885 0.21542 -0.22897 -0.06342 -0.08153 27 1PZ -0.00115 -0.11218 -0.03624 0.00891 0.03020 28 10 H 1S -0.07214 0.10566 0.25183 0.05407 0.01562 29 11 H 1S -0.21778 -0.00840 -0.01289 -0.01922 0.25249 30 12 H 1S 0.21778 -0.00847 0.01269 0.01908 0.25249 31 13 C 1S -0.23529 -0.02632 -0.17093 0.31605 -0.15472 32 1PX -0.02795 -0.02642 -0.01192 -0.02751 0.03887 33 1PY 0.13921 -0.00037 0.09405 -0.17127 -0.15154 34 1PZ 0.07878 -0.00224 -0.00718 0.03233 -0.19135 35 14 H 1S -0.10634 0.00704 -0.09156 0.19324 -0.08796 36 15 H 1S -0.11134 -0.02193 -0.10079 0.17612 -0.10275 37 16 C 1S 0.23373 -0.02646 0.17108 -0.31596 -0.15480 38 1PX 0.02808 -0.02643 0.01188 0.02757 0.03884 39 1PY 0.13949 0.00028 0.09393 -0.17135 0.15149 40 1PZ -0.07902 -0.00223 0.00731 -0.03222 -0.19137 41 17 H 1S 0.10561 0.00696 0.09164 -0.19321 -0.08800 42 18 H 1S 0.11066 -0.02201 0.10089 -0.17606 -0.10279 43 19 O 1S -0.09082 -0.37417 0.10970 0.04684 0.03744 44 1PX 0.05457 -0.09068 -0.28281 -0.11643 -0.01535 45 1PY 0.02208 -0.16766 -0.06262 -0.02362 0.03599 46 1PZ -0.02358 0.07006 0.24512 0.06976 0.03448 47 20 O 1S 0.09108 -0.37408 -0.10986 -0.04680 0.03736 48 1PX -0.05564 -0.09073 0.28282 0.11640 -0.01503 49 1PY 0.02244 0.16765 -0.06244 -0.02358 -0.03608 50 1PZ 0.02439 0.07019 -0.24514 -0.06982 0.03422 51 21 C 1S 0.00109 0.43115 0.00007 -0.00002 0.04225 52 1PX -0.00013 -0.09792 -0.00004 -0.00001 -0.02502 53 1PY -0.06684 -0.00008 0.27615 0.10151 0.00014 54 1PZ 0.00003 0.08090 0.00009 0.00001 0.01772 55 22 H 1S 0.00047 0.23110 0.00004 -0.00002 0.02117 56 23 H 1S 0.00053 0.23010 0.00004 0.00000 0.03096 11 12 13 14 15 O O O O O Eigenvalues -- -0.65774 -0.64638 -0.62452 -0.59963 -0.57200 1 1 C 1S -0.01421 0.02936 -0.03592 -0.23072 0.01931 2 1PX -0.06883 0.07034 -0.19175 -0.12887 0.05219 3 1PY -0.06256 0.03260 -0.19575 -0.13118 -0.06934 4 1PZ 0.11717 -0.16552 0.15875 0.10410 0.04304 5 2 C 1S 0.02666 -0.01462 -0.05578 0.22119 0.00931 6 1PX 0.01845 -0.11319 -0.03106 -0.13856 -0.00522 7 1PY -0.12936 0.12148 -0.29052 0.17467 -0.02450 8 1PZ 0.03994 -0.06276 -0.01508 -0.00380 0.08084 9 3 C 1S 0.02669 -0.01466 -0.05588 -0.22118 0.00935 10 1PX 0.01836 -0.11312 -0.03101 0.13857 -0.00523 11 1PY 0.12929 -0.12153 0.29059 0.17467 0.02455 12 1PZ 0.03992 -0.06273 -0.01506 0.00379 0.08082 13 4 C 1S -0.01431 0.02938 -0.03581 0.23071 0.01927 14 1PX -0.06886 0.07036 -0.19173 0.12894 0.05211 15 1PY 0.06260 -0.03261 0.19565 -0.13119 0.06939 16 1PZ 0.11719 -0.16555 0.15871 -0.10412 0.04309 17 5 H 1S -0.10088 0.11980 -0.21948 -0.25446 -0.01378 18 6 H 1S -0.10096 0.11984 -0.21937 0.25449 -0.01387 19 7 C 1S -0.07137 0.01607 0.04090 0.03959 -0.02165 20 1PX -0.05315 0.09257 0.14221 0.10800 -0.25473 21 1PY -0.25478 0.06634 0.09479 0.02867 0.18045 22 1PZ 0.25133 0.13378 -0.03151 -0.05777 0.20295 23 8 H 1S -0.26673 0.00207 0.09415 0.08623 -0.07213 24 9 C 1S -0.07135 0.01607 0.04089 -0.03965 -0.02165 25 1PX -0.05320 0.09258 0.14228 -0.10805 -0.25471 26 1PY 0.25467 -0.06641 -0.09480 0.02862 -0.18053 27 1PZ 0.25141 0.13372 -0.03162 0.05791 0.20284 28 10 H 1S -0.26670 0.00215 0.09424 -0.08634 -0.07213 29 11 H 1S -0.07860 0.08650 -0.20890 -0.24498 -0.01435 30 12 H 1S -0.07867 0.08649 -0.20880 0.24498 -0.01432 31 13 C 1S -0.03706 -0.02631 -0.01670 0.16838 -0.00856 32 1PX 0.01451 -0.23284 -0.02054 -0.00297 0.01585 33 1PY 0.03135 -0.06324 0.14509 -0.06476 -0.02055 34 1PZ -0.12962 0.02851 -0.14804 0.17464 -0.08600 35 14 H 1S -0.05296 0.16721 -0.04681 0.12669 -0.02223 36 15 H 1S -0.07535 -0.08123 -0.11858 0.17289 -0.03338 37 16 C 1S -0.03703 -0.02639 -0.01680 -0.16838 -0.00857 38 1PX 0.01451 -0.23287 -0.02054 0.00301 0.01582 39 1PY -0.03135 0.06313 -0.14515 -0.06477 0.02055 40 1PZ -0.12961 0.02846 -0.14811 -0.17459 -0.08599 41 17 H 1S -0.05294 0.16717 -0.04685 -0.12670 -0.02222 42 18 H 1S -0.07533 -0.08131 -0.11867 -0.17286 -0.03338 43 19 O 1S -0.14364 -0.00063 0.12563 -0.02641 -0.15319 44 1PX 0.11167 0.23608 0.02292 -0.12718 0.31777 45 1PY -0.27358 0.06616 0.21347 -0.04275 -0.00397 46 1PZ 0.09806 0.21824 0.10823 0.11790 -0.29418 47 20 O 1S -0.14365 -0.00063 0.12563 0.02629 -0.15325 48 1PX 0.11166 0.23608 0.02286 0.12720 0.31770 49 1PY 0.27359 -0.06624 -0.21354 -0.04250 0.00421 50 1PZ 0.09818 0.21820 0.10821 -0.11799 -0.29418 51 21 C 1S -0.09887 0.01919 0.03063 0.00000 0.14288 52 1PX 0.32114 0.22137 -0.05167 0.00001 -0.31579 53 1PY 0.00003 -0.00008 -0.00009 0.15651 -0.00010 54 1PZ -0.05348 0.41428 0.23581 -0.00005 0.15204 55 22 H 1S -0.07030 0.30831 0.16748 -0.00006 0.15719 56 23 H 1S -0.23983 -0.20493 0.00459 0.00001 0.25914 16 17 18 19 20 O O O O O Eigenvalues -- -0.57092 -0.55800 -0.52432 -0.50339 -0.50086 1 1 C 1S 0.05166 -0.00180 -0.00948 -0.01725 0.01890 2 1PX 0.03360 0.00214 0.24125 0.18610 -0.03830 3 1PY 0.02463 0.11421 -0.27985 0.02366 -0.16965 4 1PZ -0.07523 0.12487 -0.07042 -0.24687 0.07180 5 2 C 1S -0.11593 -0.02145 0.01444 -0.08574 -0.00360 6 1PX -0.01813 0.20345 -0.15326 -0.15806 -0.00563 7 1PY -0.06131 0.01636 0.04531 0.38780 0.01064 8 1PZ -0.04909 -0.02959 0.35743 -0.06299 0.01702 9 3 C 1S 0.11589 -0.02141 0.01447 0.08572 -0.00401 10 1PX 0.01809 0.20348 -0.15319 0.15798 -0.00655 11 1PY -0.06121 -0.01614 -0.04524 0.38784 -0.01250 12 1PZ 0.04897 -0.02956 0.35750 0.06306 0.01666 13 4 C 1S -0.05165 -0.00179 -0.00944 0.01734 0.01882 14 1PX -0.03368 0.00214 0.24116 -0.18620 -0.03743 15 1PY 0.02469 -0.11419 0.27989 0.02428 0.16953 16 1PZ 0.07526 0.12494 -0.07043 0.24725 0.07051 17 5 H 1S 0.08430 -0.01873 0.02542 0.19926 -0.10452 18 6 H 1S -0.08437 -0.01878 0.02543 -0.19969 -0.10350 19 7 C 1S 0.19176 0.03204 0.03620 -0.03537 -0.06857 20 1PX 0.17344 -0.05613 0.03752 0.02189 -0.08324 21 1PY 0.11853 0.01995 -0.06589 -0.00248 0.37830 22 1PZ -0.25298 -0.04607 -0.06040 0.03236 -0.18584 23 8 H 1S 0.31460 0.03741 0.01939 -0.02109 0.23016 24 9 C 1S -0.19177 0.03205 0.03617 0.03502 -0.06873 25 1PX -0.17352 -0.05605 0.03751 -0.02226 -0.08301 26 1PY 0.11840 -0.01993 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0.00366 53 1PY 0.00014 -0.00186 0.01686 -0.00010 -0.00003 54 1PZ -0.33592 -0.00007 -0.00001 0.44830 0.08382 55 22 H 1S 0.60036 0.00012 0.00000 -0.37954 -0.12506 56 23 H 1S 0.40681 0.00009 -0.00003 0.61689 -0.00823 46 47 48 49 50 V V V V V Eigenvalues -- 0.20262 0.20760 0.20874 0.21392 0.21796 1 1 C 1S 0.04266 -0.04728 -0.05188 -0.41122 -0.17419 2 1PX -0.12537 0.01519 0.02702 0.12979 -0.04892 3 1PY 0.03194 -0.02170 -0.00574 0.04719 -0.09437 4 1PZ 0.14405 0.00555 -0.02688 -0.08499 0.05051 5 2 C 1S -0.17513 -0.02325 0.06698 0.33511 -0.16728 6 1PX -0.11663 0.00405 0.02394 0.12693 0.11216 7 1PY 0.05909 -0.10420 0.02155 0.00579 -0.31634 8 1PZ 0.00179 -0.01709 -0.02750 -0.12872 -0.00115 9 3 C 1S -0.17511 -0.02281 -0.06708 -0.33507 -0.16774 10 1PX -0.11658 0.00422 -0.02392 -0.12711 0.11195 11 1PY -0.05914 0.10402 0.02212 0.00524 0.31620 12 1PZ 0.00175 -0.01727 0.02742 0.12882 -0.00096 13 4 C 1S 0.04250 -0.04760 0.05160 0.41153 -0.17353 14 1PX -0.12530 0.01535 -0.02692 -0.12987 -0.04921 15 1PY 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0.07895 36 15 H 1S 0.40612 0.17561 0.04310 -0.27861 0.13924 37 16 C 1S 0.07006 -0.17830 0.07957 -0.34701 0.20152 38 1PX 0.43295 0.02842 -0.05007 0.12558 0.04794 39 1PY 0.01650 -0.11698 0.09657 -0.06352 -0.05461 40 1PZ 0.14252 -0.10099 -0.01068 -0.21324 0.00555 41 17 H 1S 0.28223 0.19457 -0.11895 0.37976 -0.07707 42 18 H 1S -0.40621 0.17552 -0.04253 0.27868 -0.13772 43 19 O 1S -0.00009 0.00125 0.00094 0.00095 -0.00029 44 1PX -0.00271 0.00202 -0.00144 -0.00702 0.00112 45 1PY -0.00380 0.00068 -0.00269 -0.00713 0.00347 46 1PZ -0.00369 -0.00979 0.00164 -0.01180 0.00198 47 20 O 1S 0.00009 0.00126 -0.00093 -0.00096 0.00031 48 1PX 0.00272 0.00202 0.00144 0.00702 -0.00114 49 1PY -0.00380 -0.00066 -0.00269 -0.00713 0.00351 50 1PZ 0.00368 -0.00979 -0.00167 0.01178 -0.00208 51 21 C 1S 0.00000 0.02498 0.00004 -0.00001 0.00009 52 1PX 0.00000 -0.00724 -0.00001 0.00000 -0.00004 53 1PY -0.00717 0.00000 -0.00112 -0.01217 0.00393 54 1PZ -0.00001 0.02463 0.00005 0.00000 0.00012 55 22 H 1S 0.00001 -0.05206 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0.97696 22 1PZ 0.97946 23 8 H 1S 0.82326 24 9 C 1S 1.13192 25 1PX 0.90476 26 1PY 0.97693 27 1PZ 0.97949 28 10 H 1S 0.82324 29 11 H 1S 0.87017 30 12 H 1S 0.87018 31 13 C 1S 1.08577 32 1PX 1.14043 33 1PY 0.99972 34 1PZ 1.03230 35 14 H 1S 0.85747 36 15 H 1S 0.86220 37 16 C 1S 1.08578 38 1PX 1.14047 39 1PY 0.99973 40 1PZ 1.03230 41 17 H 1S 0.85745 42 18 H 1S 0.86220 43 19 O 1S 1.85707 44 1PX 1.48816 45 1PY 1.39665 46 1PZ 1.68399 47 20 O 1S 1.85706 48 1PX 1.48815 49 1PY 1.39673 50 1PZ 1.68387 51 21 C 1S 1.12623 52 1PX 0.96808 53 1PY 0.68994 54 1PZ 1.00707 55 22 H 1S 0.87622 56 23 H 1S 0.87184 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.201463 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.080706 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.080871 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.201286 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.857860 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857872 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 3.993089 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.823264 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.993102 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.823244 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.870169 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.870183 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.258233 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.857472 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.862200 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.258277 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.857451 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862202 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.425877 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.425802 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.791314 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.876222 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.871840 Mulliken charges: 1 1 C -0.201463 2 C -0.080706 3 C -0.080871 4 C -0.201286 5 H 0.142140 6 H 0.142128 7 C 0.006911 8 H 0.176736 9 C 0.006898 10 H 0.176756 11 H 0.129831 12 H 0.129817 13 C -0.258233 14 H 0.142528 15 H 0.137800 16 C -0.258277 17 H 0.142549 18 H 0.137798 19 O -0.425877 20 O -0.425802 21 C 0.208686 22 H 0.123778 23 H 0.128160 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.059324 2 C 0.049111 3 C 0.048959 4 C -0.059158 7 C 0.183647 9 C 0.183654 13 C 0.022094 16 C 0.022070 19 O -0.425877 20 O -0.425802 21 C 0.460623 APT charges: 1 1 C -0.240019 2 C -0.040357 3 C -0.040628 4 C -0.239568 5 H 0.168982 6 H 0.168944 7 C 0.173532 8 H 0.142998 9 C 0.174080 10 H 0.142930 11 H 0.120335 12 H 0.120380 13 C -0.258912 14 H 0.127586 15 H 0.131506 16 C -0.258934 17 H 0.127625 18 H 0.131501 19 O -0.611758 20 O -0.612062 21 C 0.403172 22 H 0.065634 23 H 0.102936 Sum of APT charges = -0.00010 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.071037 2 C 0.080023 3 C 0.079707 4 C -0.070624 7 C 0.316531 9 C 0.317010 13 C 0.000179 16 C 0.000192 19 O -0.611758 20 O -0.612062 21 C 0.571742 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0674 Y= -0.0003 Z= 0.2351 Tot= 0.2446 N-N= 3.833665981125D+02 E-N=-6.904669533647D+02 KE=-3.754911723518D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.169899 -1.024700 2 O -1.083892 -1.115493 3 O -1.061950 -0.869016 4 O -0.971870 -0.974445 5 O -0.947489 -0.964095 6 O -0.943819 -0.982711 7 O -0.870942 -0.804201 8 O -0.805745 -0.745601 9 O -0.783580 -0.807142 10 O -0.764683 -0.793704 11 O -0.657743 -0.622441 12 O -0.646381 -0.619391 13 O -0.624519 -0.617277 14 O -0.599628 -0.643714 15 O -0.572001 -0.472054 16 O -0.570921 -0.540367 17 O -0.557999 -0.580340 18 O -0.524323 -0.499591 19 O -0.503392 -0.527393 20 O -0.500863 -0.465163 21 O -0.492317 -0.516472 22 O -0.489808 -0.350468 23 O -0.474249 -0.404785 24 O -0.463258 -0.468017 25 O -0.433059 -0.424575 26 O -0.424112 -0.433319 27 O -0.422744 -0.444424 28 O -0.392717 -0.386260 29 O -0.308200 -0.376305 30 O -0.301894 -0.301093 31 V 0.011606 -0.282775 32 V 0.014580 -0.299752 33 V 0.058981 -0.187658 34 V 0.079005 -0.152300 35 V 0.086242 -0.259069 36 V 0.109596 -0.133742 37 V 0.150525 -0.219135 38 V 0.153198 -0.229132 39 V 0.158999 -0.146451 40 V 0.166130 -0.166963 41 V 0.177833 -0.273440 42 V 0.179292 -0.222142 43 V 0.184518 -0.186230 44 V 0.185232 -0.246044 45 V 0.194130 -0.229556 46 V 0.202623 -0.265663 47 V 0.207602 -0.260452 48 V 0.208745 -0.242832 49 V 0.213921 -0.269467 50 V 0.217960 -0.266527 51 V 0.223402 -0.252214 52 V 0.230721 -0.264176 53 V 0.234484 -0.249932 54 V 0.237104 -0.260423 55 V 0.239251 -0.215161 56 V 0.239899 -0.249477 Total kinetic energy from orbitals=-3.754911723518D+01 Exact polarizability: 101.000 0.008 86.915 -7.301 -0.002 62.032 Approx polarizability: 81.512 0.009 83.840 -10.165 -0.002 46.271 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -959.3973 -2.6918 -2.1084 -0.6474 -0.0077 1.0192 Low frequencies --- 3.0754 90.7485 111.8346 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 15.9841315 7.8707744 13.0143018 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -959.3973 90.7485 111.8346 Red. masses -- 6.6458 4.4317 5.2261 Frc consts -- 3.6041 0.0215 0.0385 IR Inten -- 15.7981 0.2223 0.7040 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.11 0.05 0.08 -0.07 -0.02 0.09 0.06 0.09 2 6 0.31 0.07 0.12 0.20 0.07 -0.01 0.23 0.09 0.19 3 6 0.31 -0.07 0.12 -0.20 0.07 0.01 -0.23 0.09 -0.19 4 6 -0.04 -0.11 0.05 -0.08 -0.07 0.02 -0.09 0.06 -0.09 5 1 -0.15 -0.05 -0.16 0.13 -0.17 -0.05 0.15 0.07 0.14 6 1 -0.15 0.05 -0.16 -0.13 -0.17 0.05 -0.15 0.07 -0.14 7 6 -0.26 -0.14 -0.19 -0.05 0.04 0.06 -0.05 -0.11 -0.10 8 1 0.30 0.13 0.28 -0.03 0.16 0.18 0.21 -0.12 0.01 9 6 -0.26 0.14 -0.19 0.05 0.04 -0.06 0.05 -0.11 0.10 10 1 0.30 -0.13 0.28 0.03 0.16 -0.18 -0.21 -0.12 -0.01 11 1 0.01 -0.02 0.02 -0.29 0.07 0.07 -0.23 0.09 -0.21 12 1 0.01 0.02 0.02 0.29 0.07 -0.07 0.23 0.09 0.21 13 6 -0.01 0.00 -0.02 -0.08 0.15 0.02 0.00 -0.01 -0.06 14 1 -0.01 -0.01 -0.07 -0.10 0.26 0.08 0.06 -0.03 0.09 15 1 -0.04 0.02 0.04 -0.07 0.10 -0.01 0.15 -0.07 -0.23 16 6 -0.01 0.00 -0.02 0.08 0.15 -0.02 0.00 -0.01 0.06 17 1 -0.01 0.01 -0.07 0.10 0.26 -0.08 -0.06 -0.03 -0.09 18 1 -0.04 -0.02 0.04 0.07 0.10 0.01 -0.15 -0.07 0.23 19 8 0.00 0.01 0.01 -0.01 -0.09 0.17 -0.03 -0.03 -0.18 20 8 0.00 -0.01 0.01 0.01 -0.09 -0.17 0.03 -0.03 0.18 21 6 -0.02 0.00 0.01 0.00 -0.18 0.00 0.00 0.02 0.00 22 1 -0.01 0.00 0.01 0.00 -0.32 0.00 0.00 0.21 0.00 23 1 -0.02 0.00 0.01 0.00 -0.13 0.00 0.00 -0.05 0.00 4 5 6 A A A Frequencies -- 166.5081 207.8281 214.4750 Red. masses -- 2.4615 4.3827 1.9803 Frc consts -- 0.0402 0.1115 0.0537 IR Inten -- 8.9414 9.8819 0.0536 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.04 -0.07 0.00 -0.03 0.03 -0.06 0.02 2 6 -0.04 0.00 0.00 0.01 0.00 0.08 0.01 -0.03 -0.01 3 6 -0.04 0.00 0.00 0.01 0.00 0.08 -0.01 -0.03 0.01 4 6 -0.01 0.00 0.04 -0.08 0.00 -0.03 -0.03 -0.06 -0.02 5 1 0.02 0.00 0.06 -0.17 0.00 -0.11 0.08 -0.07 0.06 6 1 0.02 0.00 0.06 -0.17 0.00 -0.11 -0.08 -0.07 -0.06 7 6 0.00 0.00 -0.07 0.02 0.00 0.04 -0.02 0.08 0.01 8 1 -0.01 0.00 -0.07 0.09 -0.01 0.05 -0.04 0.11 0.03 9 6 0.00 0.00 -0.07 0.02 0.00 0.04 0.02 0.08 -0.01 10 1 -0.01 0.00 -0.07 0.09 0.01 0.05 0.04 0.11 -0.03 11 1 -0.05 0.00 -0.01 -0.01 0.00 0.10 -0.10 -0.02 0.01 12 1 -0.05 0.00 -0.01 -0.01 0.00 0.10 0.10 -0.02 -0.01 13 6 -0.08 0.00 -0.01 0.21 0.00 0.13 0.15 -0.01 0.05 14 1 -0.07 -0.02 -0.02 0.25 0.01 0.27 0.29 -0.17 0.29 15 1 -0.08 0.01 0.00 0.32 0.00 0.03 0.41 0.19 -0.09 16 6 -0.08 0.00 -0.01 0.20 0.00 0.13 -0.15 -0.01 -0.05 17 1 -0.07 0.02 -0.01 0.24 -0.01 0.27 -0.30 -0.17 -0.30 18 1 -0.08 -0.01 0.00 0.31 0.00 0.03 -0.41 0.19 0.09 19 8 0.01 0.00 -0.07 -0.15 -0.01 -0.19 -0.06 0.02 0.00 20 8 0.01 0.00 -0.07 -0.15 0.01 -0.19 0.06 0.02 0.00 21 6 0.22 0.00 0.20 -0.01 0.00 -0.01 0.00 -0.01 0.00 22 1 0.65 0.00 0.15 0.27 0.00 -0.05 0.00 -0.01 0.00 23 1 0.09 0.00 0.61 -0.09 0.00 0.25 0.00 -0.06 0.00 7 8 9 A A A Frequencies -- 226.8012 258.4402 357.8105 Red. masses -- 4.7649 4.7868 2.7921 Frc consts -- 0.1444 0.1884 0.2106 IR Inten -- 0.4111 0.8437 1.8042 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.07 0.03 0.24 0.00 0.07 0.06 0.00 0.13 2 6 -0.01 0.04 0.02 0.09 -0.01 -0.09 -0.11 -0.02 -0.05 3 6 0.01 0.04 -0.02 0.09 0.01 -0.09 -0.11 0.02 -0.05 4 6 -0.01 0.07 -0.03 0.24 0.00 0.07 0.06 0.00 0.13 5 1 0.04 0.09 0.07 0.40 0.01 0.21 0.18 0.00 0.23 6 1 -0.04 0.09 -0.07 0.40 -0.01 0.21 0.18 0.00 0.23 7 6 0.07 -0.16 -0.01 -0.05 0.00 0.12 -0.11 -0.01 -0.13 8 1 0.11 -0.22 -0.06 -0.02 0.00 0.13 -0.13 0.00 -0.13 9 6 -0.07 -0.16 0.01 -0.05 0.00 0.12 -0.11 0.01 -0.13 10 1 -0.11 -0.22 0.06 -0.02 0.00 0.13 -0.13 0.00 -0.13 11 1 0.04 0.04 0.00 0.11 0.01 -0.12 -0.26 0.05 -0.14 12 1 -0.04 0.04 0.00 0.11 -0.01 -0.12 -0.26 -0.05 -0.14 13 6 0.11 0.04 0.02 -0.01 0.00 -0.11 0.11 0.00 0.02 14 1 0.22 -0.09 0.18 -0.02 -0.01 -0.17 0.19 0.00 0.24 15 1 0.30 0.18 -0.09 -0.06 0.00 -0.06 0.30 0.01 -0.15 16 6 -0.12 0.04 -0.02 -0.01 0.00 -0.11 0.11 0.00 0.02 17 1 -0.22 -0.09 -0.18 -0.02 0.01 -0.17 0.19 0.00 0.24 18 1 -0.31 0.18 0.09 -0.06 0.00 -0.06 0.30 -0.01 -0.15 19 8 0.26 -0.02 0.13 -0.19 -0.01 -0.04 0.02 0.01 0.03 20 8 -0.25 -0.02 -0.13 -0.19 0.01 -0.04 0.02 -0.01 0.03 21 6 0.00 0.06 0.00 -0.10 0.00 0.09 -0.01 0.00 -0.02 22 1 0.00 -0.08 0.00 0.09 0.00 0.07 -0.08 0.00 -0.01 23 1 0.00 0.31 0.00 -0.16 0.00 0.28 0.01 0.00 -0.09 10 11 12 A A A Frequencies -- 452.5173 517.8516 558.1578 Red. masses -- 2.6290 4.4163 4.9158 Frc consts -- 0.3172 0.6978 0.9023 IR Inten -- 1.7742 0.6704 0.0529 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.00 0.15 0.16 0.13 -0.04 0.03 0.11 -0.16 2 6 -0.08 -0.02 -0.04 0.04 0.03 -0.13 0.08 0.04 -0.05 3 6 0.08 -0.02 0.04 -0.04 0.03 0.13 -0.08 0.05 0.05 4 6 -0.14 0.00 -0.15 -0.16 0.13 0.04 -0.03 0.11 0.15 5 1 0.42 0.06 0.43 0.37 0.06 0.10 -0.07 0.00 -0.30 6 1 -0.42 0.06 -0.43 -0.37 0.06 -0.10 0.07 0.00 0.30 7 6 0.10 -0.01 0.08 -0.12 0.01 -0.13 0.23 0.00 0.22 8 1 0.04 -0.03 0.03 -0.16 -0.03 -0.16 0.25 0.05 0.24 9 6 -0.10 -0.01 -0.08 0.12 0.01 0.13 -0.23 0.00 -0.22 10 1 -0.04 -0.03 -0.03 0.16 -0.03 0.16 -0.25 0.05 -0.24 11 1 0.03 -0.01 0.07 0.09 0.01 0.01 -0.11 0.07 -0.11 12 1 -0.03 -0.01 -0.07 -0.09 0.01 -0.01 0.11 0.07 0.11 13 6 0.00 0.05 -0.01 -0.04 -0.17 0.17 -0.02 -0.09 0.09 14 1 -0.06 0.08 -0.13 -0.06 -0.12 0.17 0.04 -0.10 0.24 15 1 -0.12 0.05 0.10 -0.10 -0.14 0.23 0.10 -0.05 0.01 16 6 0.00 0.05 0.01 0.04 -0.17 -0.17 0.02 -0.09 -0.09 17 1 0.06 0.08 0.12 0.06 -0.12 -0.17 -0.04 -0.10 -0.24 18 1 0.12 0.05 -0.10 0.10 -0.14 -0.23 -0.10 -0.05 -0.01 19 8 -0.02 -0.02 -0.03 0.01 0.01 0.04 -0.02 -0.04 -0.08 20 8 0.02 -0.02 0.03 -0.01 0.01 -0.04 0.02 -0.04 0.08 21 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 23 1 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 13 14 15 A A A Frequencies -- 571.8408 696.3219 770.5286 Red. masses -- 5.9358 6.8905 5.6647 Frc consts -- 1.1436 1.9684 1.9815 IR Inten -- 1.9422 0.6819 4.7923 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 0.03 0.16 0.01 0.00 -0.01 -0.06 -0.04 0.03 2 6 -0.03 0.35 -0.03 0.00 -0.02 -0.01 -0.04 0.07 -0.02 3 6 -0.03 -0.35 -0.03 0.00 0.02 -0.01 0.04 0.07 0.02 4 6 -0.15 -0.02 0.16 0.01 0.00 -0.01 0.06 -0.04 -0.03 5 1 0.00 -0.19 0.10 0.01 0.01 0.00 0.00 -0.03 0.08 6 1 0.00 0.19 0.11 0.01 -0.01 0.00 0.01 -0.03 -0.08 7 6 0.07 0.00 0.09 -0.14 0.02 0.14 0.12 0.25 -0.17 8 1 0.11 -0.03 0.08 0.17 -0.31 -0.08 0.14 0.26 -0.15 9 6 0.07 0.00 0.09 -0.14 -0.02 0.14 -0.12 0.25 0.17 10 1 0.11 0.03 0.08 0.17 0.31 -0.08 -0.15 0.27 0.14 11 1 0.02 -0.33 -0.04 -0.05 0.03 -0.04 -0.31 0.13 -0.18 12 1 0.02 0.33 -0.04 -0.05 -0.03 -0.04 0.31 0.13 0.18 13 6 0.05 -0.04 -0.19 -0.02 0.00 -0.01 0.02 -0.02 0.03 14 1 0.09 0.05 0.02 0.02 -0.05 0.04 -0.03 -0.03 -0.08 15 1 0.16 0.12 -0.21 0.03 0.03 -0.03 -0.10 -0.05 0.12 16 6 0.05 0.04 -0.19 -0.02 0.00 -0.01 -0.01 -0.02 -0.03 17 1 0.09 -0.05 0.02 0.02 0.05 0.04 0.02 -0.04 0.07 18 1 0.16 -0.12 -0.20 0.03 -0.03 -0.03 0.08 -0.04 -0.11 19 8 0.01 0.00 -0.01 -0.01 0.37 0.00 0.16 -0.15 -0.10 20 8 0.01 -0.01 -0.01 -0.01 -0.37 0.00 -0.16 -0.15 0.10 21 6 0.01 0.00 -0.01 0.22 0.00 -0.18 0.00 -0.17 0.00 22 1 0.02 0.00 -0.01 0.36 0.00 -0.21 0.00 0.09 0.00 23 1 0.02 0.00 -0.01 0.24 0.00 -0.19 0.00 0.13 0.00 16 17 18 A A A Frequencies -- 772.0566 792.4548 829.4535 Red. masses -- 1.2639 1.1544 2.3450 Frc consts -- 0.4439 0.4271 0.9505 IR Inten -- 8.7549 63.8677 11.0522 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.01 -0.03 -0.01 -0.05 -0.10 -0.07 0.06 2 6 0.00 -0.04 -0.01 0.02 0.02 0.02 -0.03 0.12 -0.02 3 6 0.00 0.04 -0.01 0.02 -0.02 0.02 0.03 0.12 0.02 4 6 0.01 -0.01 -0.01 -0.03 0.01 -0.05 0.10 -0.07 -0.06 5 1 -0.07 0.01 -0.07 0.33 0.05 0.30 0.02 -0.03 0.16 6 1 -0.07 -0.01 -0.07 0.33 -0.05 0.30 -0.02 -0.03 -0.16 7 6 0.02 -0.02 0.03 -0.02 0.02 -0.03 -0.07 -0.07 0.05 8 1 0.22 0.09 0.20 -0.11 -0.01 -0.08 0.25 0.10 0.32 9 6 0.02 0.02 0.03 -0.02 -0.02 -0.03 0.07 -0.07 -0.05 10 1 0.22 -0.08 0.20 -0.11 0.01 -0.08 -0.25 0.10 -0.32 11 1 -0.06 0.05 -0.04 0.39 -0.09 0.24 -0.30 0.17 -0.13 12 1 -0.06 -0.05 -0.04 0.39 0.09 0.24 0.30 0.17 0.13 13 6 -0.09 0.00 -0.02 -0.02 0.01 0.01 0.03 -0.04 0.10 14 1 0.15 -0.24 0.31 0.06 -0.09 0.12 -0.04 -0.05 -0.09 15 1 0.30 0.25 -0.22 0.11 0.09 -0.06 -0.16 -0.05 0.24 16 6 -0.09 0.00 -0.02 -0.02 -0.01 0.01 -0.03 -0.04 -0.10 17 1 0.15 0.24 0.31 0.06 0.09 0.12 0.04 -0.05 0.09 18 1 0.30 -0.25 -0.23 0.11 -0.09 -0.06 0.16 -0.05 -0.24 19 8 0.01 -0.02 -0.01 0.00 0.00 0.00 -0.01 0.02 0.01 20 8 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.02 -0.01 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 22 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 23 1 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.05 0.00 19 20 21 A A A Frequencies -- 858.9077 860.6441 933.3189 Red. masses -- 1.3219 1.1747 1.7243 Frc consts -- 0.5746 0.5127 0.8850 IR Inten -- 20.4785 19.4894 3.0810 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 0.02 -0.05 0.01 -0.04 0.01 -0.04 0.12 2 6 0.01 0.07 0.01 -0.03 -0.03 -0.02 0.01 0.08 0.00 3 6 -0.01 0.07 -0.01 -0.03 0.02 -0.01 -0.01 0.08 -0.01 4 6 0.03 -0.03 -0.02 -0.05 -0.01 -0.03 -0.01 -0.04 -0.12 5 1 0.03 -0.04 0.06 0.28 0.06 0.28 -0.31 -0.08 -0.18 6 1 0.00 -0.04 -0.03 0.28 -0.05 0.28 0.31 -0.08 0.18 7 6 0.06 -0.01 0.02 0.00 -0.02 0.01 0.02 0.02 0.01 8 1 -0.40 -0.27 -0.39 0.38 0.18 0.34 0.05 -0.01 -0.01 9 6 -0.06 -0.01 -0.02 0.00 0.02 0.02 -0.02 0.02 -0.01 10 1 0.44 -0.28 0.42 0.34 -0.15 0.30 -0.05 -0.01 0.01 11 1 -0.20 0.10 -0.09 -0.15 0.04 -0.02 0.43 -0.02 0.30 12 1 0.19 0.10 0.08 -0.17 -0.05 -0.03 -0.43 -0.02 -0.30 13 6 0.00 -0.02 0.01 0.03 0.02 0.00 -0.06 -0.03 0.04 14 1 0.00 -0.03 0.00 -0.05 0.12 -0.09 0.01 -0.06 0.20 15 1 -0.01 -0.07 -0.01 -0.08 -0.13 0.02 0.07 -0.04 -0.07 16 6 0.00 -0.02 -0.01 0.03 -0.01 0.00 0.06 -0.03 -0.05 17 1 0.00 -0.04 -0.01 -0.05 -0.12 -0.09 -0.01 -0.06 -0.20 18 1 0.00 -0.05 0.01 -0.08 0.14 0.02 -0.07 -0.04 0.07 19 8 -0.03 0.01 0.02 0.01 0.00 0.00 0.00 0.01 0.00 20 8 0.03 0.01 -0.02 0.01 0.00 0.00 0.00 0.01 0.00 21 6 0.00 0.02 0.00 0.01 0.00 0.00 0.00 -0.03 0.00 22 1 0.00 -0.04 0.00 0.02 0.00 0.00 0.00 -0.02 0.00 23 1 0.00 -0.08 0.00 0.01 0.00 0.00 0.00 -0.03 0.00 22 23 24 A A A Frequencies -- 945.8585 957.8802 978.2041 Red. masses -- 1.4045 1.4636 2.1220 Frc consts -- 0.7403 0.7912 1.1964 IR Inten -- 0.1636 1.4302 45.9885 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.06 -0.10 -0.03 -0.07 0.01 0.00 0.01 2 6 -0.06 -0.05 -0.01 0.01 0.04 0.00 0.00 0.01 0.00 3 6 -0.06 0.05 -0.01 -0.01 0.04 0.00 0.00 0.01 0.00 4 6 0.02 0.01 0.06 0.10 -0.03 0.07 -0.01 0.00 -0.01 5 1 -0.25 -0.01 -0.16 0.40 0.01 0.38 -0.03 -0.02 -0.04 6 1 -0.25 0.01 -0.16 -0.40 0.01 -0.38 0.03 -0.02 0.04 7 6 -0.01 0.01 -0.02 0.00 0.01 0.01 -0.03 0.01 0.03 8 1 0.13 0.18 0.19 0.02 0.03 0.03 -0.43 0.29 0.14 9 6 -0.01 -0.01 -0.02 0.00 0.01 -0.01 0.03 0.01 -0.03 10 1 0.13 -0.18 0.19 -0.02 0.03 -0.03 0.43 0.29 -0.14 11 1 0.41 -0.05 0.32 0.26 -0.02 0.14 0.05 0.00 0.05 12 1 0.41 0.05 0.32 -0.26 -0.02 -0.14 -0.05 0.00 -0.05 13 6 0.03 0.05 -0.05 -0.06 -0.01 -0.02 0.00 -0.01 -0.01 14 1 -0.02 0.15 -0.05 0.03 -0.04 0.18 0.00 -0.02 0.00 15 1 -0.01 -0.08 -0.07 0.13 -0.03 -0.18 0.03 -0.02 -0.03 16 6 0.03 -0.05 -0.05 0.06 -0.01 0.02 0.00 0.00 0.01 17 1 -0.02 -0.15 -0.05 -0.03 -0.04 -0.18 0.00 -0.02 0.00 18 1 -0.01 0.08 -0.08 -0.13 -0.03 0.18 -0.03 -0.02 0.03 19 8 -0.01 0.01 0.01 0.01 0.00 -0.01 -0.01 -0.13 -0.01 20 8 -0.01 -0.01 0.01 -0.01 0.00 0.01 0.01 -0.13 0.01 21 6 0.02 0.00 -0.01 0.00 -0.01 0.00 0.00 0.23 0.00 22 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.06 0.00 23 1 0.02 0.00 -0.01 0.00 0.01 0.00 0.00 0.56 0.00 25 26 27 A A A Frequencies -- 986.9190 1001.0015 1008.2445 Red. masses -- 1.4890 2.3660 1.6366 Frc consts -- 0.8545 1.3968 0.9802 IR Inten -- 1.2130 10.6434 2.0281 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 0.02 0.01 0.02 -0.02 -0.05 2 6 0.00 0.00 0.00 0.02 -0.07 0.09 0.06 0.07 0.01 3 6 0.00 0.00 0.00 0.02 0.07 0.09 -0.06 0.07 -0.01 4 6 0.00 0.00 0.00 -0.04 -0.02 0.01 -0.02 -0.02 0.05 5 1 0.00 0.00 0.00 0.01 0.13 0.14 0.15 -0.20 -0.07 6 1 0.00 0.00 0.00 0.01 -0.13 0.14 -0.15 -0.20 0.07 7 6 0.01 0.00 0.00 0.01 -0.01 0.03 0.01 0.01 0.00 8 1 -0.01 0.01 0.00 -0.09 -0.26 -0.24 0.01 -0.02 -0.02 9 6 0.01 0.00 0.00 0.01 0.01 0.03 -0.01 0.01 0.00 10 1 -0.01 -0.01 0.00 -0.09 0.26 -0.24 -0.01 -0.01 0.02 11 1 0.00 0.00 0.01 -0.33 0.11 0.25 0.28 -0.02 0.25 12 1 0.00 0.00 0.01 -0.33 -0.11 0.25 -0.28 -0.02 -0.25 13 6 0.00 0.00 0.00 0.03 0.16 -0.13 0.13 -0.01 -0.04 14 1 0.00 0.01 0.00 0.03 0.13 -0.08 0.01 -0.13 -0.43 15 1 0.01 0.01 -0.01 0.04 0.24 -0.05 -0.15 -0.12 0.14 16 6 0.00 0.00 0.00 0.03 -0.16 -0.13 -0.13 -0.01 0.04 17 1 0.00 -0.01 0.00 0.03 -0.13 -0.09 -0.01 -0.13 0.43 18 1 0.01 -0.01 -0.01 0.04 -0.24 -0.05 0.15 -0.12 -0.14 19 8 0.03 0.00 0.04 0.01 -0.01 -0.02 0.00 0.00 0.00 20 8 0.03 0.00 0.04 0.01 0.01 -0.02 0.00 0.00 0.00 21 6 -0.13 0.00 -0.14 -0.03 0.00 0.03 0.00 -0.01 0.00 22 1 0.66 0.00 -0.18 -0.06 0.00 0.03 0.00 -0.01 0.00 23 1 -0.32 0.00 0.62 -0.02 0.00 0.00 0.00 -0.01 0.00 28 29 30 A A A Frequencies -- 1029.7662 1045.1233 1052.9803 Red. masses -- 1.0702 1.8259 2.1231 Frc consts -- 0.6686 1.1751 1.3869 IR Inten -- 0.3738 41.1999 14.0670 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 -0.06 0.00 0.00 2 6 0.00 0.01 -0.01 -0.02 0.00 -0.03 0.08 -0.08 0.11 3 6 0.00 0.01 0.01 -0.02 0.00 -0.03 -0.08 -0.08 -0.11 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.00 5 1 0.00 -0.02 -0.01 -0.02 -0.02 -0.03 -0.08 0.30 0.21 6 1 0.00 -0.02 0.01 -0.02 0.02 -0.03 0.08 0.30 -0.21 7 6 -0.01 0.00 0.02 0.00 -0.03 -0.01 0.05 0.02 -0.01 8 1 -0.07 0.06 0.05 0.41 -0.40 -0.22 -0.05 -0.01 -0.06 9 6 0.01 0.00 -0.02 0.00 0.03 -0.01 -0.05 0.01 0.01 10 1 0.07 0.06 -0.05 0.41 0.40 -0.21 0.05 -0.01 0.06 11 1 -0.01 0.01 0.01 0.16 -0.03 0.01 0.23 -0.12 0.05 12 1 0.01 0.01 -0.01 0.16 0.03 0.01 -0.23 -0.12 -0.05 13 6 0.00 0.00 -0.01 0.00 -0.02 0.02 0.04 0.02 0.13 14 1 0.01 -0.02 0.00 -0.02 0.03 0.03 -0.08 0.26 0.04 15 1 0.01 0.00 -0.02 0.01 -0.14 -0.06 -0.18 0.13 0.32 16 6 0.00 0.00 0.01 0.00 0.02 0.02 -0.04 0.01 -0.13 17 1 -0.01 -0.02 0.00 -0.02 -0.03 0.03 0.08 0.26 -0.04 18 1 -0.01 0.00 0.02 0.01 0.14 -0.06 0.18 0.13 -0.32 19 8 0.02 -0.02 0.02 0.06 0.05 -0.04 -0.02 -0.02 0.02 20 8 -0.02 -0.02 -0.02 0.06 -0.05 -0.04 0.02 -0.02 -0.02 21 6 0.00 0.03 0.00 -0.17 0.00 0.14 0.00 0.04 0.00 22 1 0.00 0.77 0.00 -0.16 0.00 0.11 0.00 0.05 0.00 23 1 0.00 -0.61 0.00 -0.14 0.00 0.13 0.00 -0.09 0.00 31 32 33 A A A Frequencies -- 1068.6755 1086.3618 1108.8257 Red. masses -- 4.2525 3.3626 1.4944 Frc consts -- 2.8614 2.3382 1.0825 IR Inten -- 1.8297 30.9658 2.3788 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.01 -0.01 -0.01 0.06 0.06 -0.04 2 6 0.02 -0.03 0.02 0.00 0.03 0.03 0.01 0.07 -0.02 3 6 -0.02 -0.03 -0.02 0.00 -0.03 0.03 0.01 -0.07 -0.02 4 6 0.00 0.01 0.00 0.01 0.01 -0.01 0.06 -0.06 -0.04 5 1 -0.03 0.08 0.03 0.01 0.01 0.00 0.04 0.01 -0.09 6 1 0.03 0.08 -0.03 0.01 -0.01 0.00 0.04 -0.01 -0.09 7 6 -0.16 0.03 0.21 0.15 0.04 -0.14 0.03 0.00 -0.01 8 1 -0.48 -0.09 -0.10 -0.02 0.38 0.12 -0.06 0.04 -0.01 9 6 0.16 0.03 -0.21 0.15 -0.04 -0.15 0.03 0.00 -0.01 10 1 0.48 -0.09 0.10 -0.02 -0.38 0.12 -0.06 -0.04 -0.01 11 1 0.04 -0.04 0.04 -0.16 0.00 0.02 -0.22 -0.05 0.27 12 1 -0.04 -0.04 -0.04 -0.17 0.00 0.02 -0.22 0.05 0.27 13 6 0.02 0.00 0.03 0.01 0.01 -0.01 -0.05 0.05 0.04 14 1 -0.02 0.06 -0.01 0.04 -0.16 -0.11 -0.07 0.35 0.31 15 1 -0.04 0.03 0.08 -0.02 0.31 0.18 0.03 -0.28 -0.19 16 6 -0.02 0.00 -0.03 0.01 -0.01 -0.01 -0.05 -0.05 0.04 17 1 0.02 0.06 0.01 0.04 0.16 -0.11 -0.07 -0.35 0.31 18 1 0.04 0.03 -0.08 -0.02 -0.31 0.18 0.03 0.28 -0.19 19 8 0.14 0.05 -0.12 -0.07 0.17 0.04 -0.02 0.02 0.01 20 8 -0.14 0.05 0.12 -0.07 -0.17 0.04 -0.02 -0.02 0.01 21 6 0.00 -0.22 0.00 -0.12 0.00 0.11 0.00 0.00 0.00 22 1 0.00 0.22 0.00 -0.21 0.00 0.10 -0.03 0.00 0.01 23 1 0.00 0.36 0.00 -0.12 0.00 0.16 -0.01 0.00 0.02 34 35 36 A A A Frequencies -- 1142.5761 1143.5683 1168.6164 Red. masses -- 1.1135 1.4774 2.0575 Frc consts -- 0.8565 1.1384 1.6555 IR Inten -- 1.0355 15.3046 118.5956 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.05 0.04 -0.02 -0.02 -0.01 0.01 2 6 -0.01 0.00 -0.02 -0.05 0.06 -0.06 0.01 -0.01 -0.02 3 6 0.01 0.00 0.02 -0.05 -0.06 -0.06 0.01 0.01 -0.02 4 6 0.00 0.00 0.00 0.05 -0.04 -0.02 -0.02 0.01 0.01 5 1 -0.01 0.02 0.01 0.06 -0.11 -0.12 0.13 -0.30 -0.08 6 1 0.01 0.02 -0.01 0.06 0.11 -0.12 0.13 0.30 -0.08 7 6 0.00 0.00 0.00 -0.05 0.00 0.01 -0.05 0.00 0.06 8 1 0.01 0.02 0.02 0.16 -0.06 0.02 -0.44 0.33 0.20 9 6 0.00 0.00 0.00 -0.05 0.00 0.01 -0.05 0.00 0.06 10 1 0.00 0.02 -0.02 0.16 0.06 0.02 -0.44 -0.33 0.20 11 1 -0.05 0.00 0.09 -0.13 -0.07 0.36 -0.03 0.02 0.02 12 1 0.05 0.00 -0.09 -0.13 0.07 0.36 -0.03 -0.02 0.02 13 6 0.07 0.00 0.01 0.01 0.04 0.05 -0.01 0.03 0.01 14 1 -0.07 0.41 0.13 0.05 -0.22 -0.13 0.01 -0.02 -0.02 15 1 0.01 -0.50 -0.19 -0.11 0.33 0.29 0.01 -0.04 -0.03 16 6 -0.06 0.00 -0.01 0.01 -0.04 0.05 -0.01 -0.03 0.01 17 1 0.07 0.41 -0.13 0.05 0.22 -0.13 0.01 0.02 -0.02 18 1 -0.01 -0.51 0.20 -0.11 -0.33 0.29 0.01 0.04 -0.03 19 8 0.00 0.00 0.00 0.02 -0.03 -0.01 0.11 0.04 -0.09 20 8 0.00 0.00 0.00 0.02 0.03 -0.01 0.11 -0.04 -0.09 21 6 0.00 0.00 0.00 0.01 0.00 -0.01 -0.11 0.00 0.09 22 1 0.00 0.00 0.00 0.04 0.00 -0.01 0.04 0.00 0.03 23 1 0.00 -0.01 0.00 0.01 0.00 -0.03 -0.03 0.00 -0.05 37 38 39 A A A Frequencies -- 1173.5821 1189.6808 1192.1844 Red. masses -- 1.3215 1.0305 1.3216 Frc consts -- 1.0723 0.8593 1.1068 IR Inten -- 55.0064 0.2390 0.7273 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.04 -0.02 0.00 -0.01 0.01 0.00 0.00 0.00 2 6 -0.02 0.03 0.01 -0.02 0.01 0.01 0.00 0.00 0.00 3 6 -0.02 -0.03 0.01 0.02 0.01 -0.01 0.00 0.00 0.00 4 6 0.04 -0.04 -0.02 0.00 -0.01 -0.01 0.00 0.00 0.00 5 1 -0.25 0.60 0.17 0.13 -0.31 -0.11 0.00 0.00 0.00 6 1 -0.25 -0.60 0.17 -0.13 -0.31 0.11 0.00 0.00 0.00 7 6 -0.03 0.01 0.02 0.00 0.00 0.00 -0.05 0.06 0.04 8 1 -0.10 0.10 0.08 -0.01 -0.01 -0.01 0.38 -0.39 -0.22 9 6 -0.03 -0.01 0.02 0.00 0.00 0.00 0.05 0.06 -0.04 10 1 -0.10 -0.10 0.08 0.01 -0.01 0.01 -0.38 -0.39 0.22 11 1 0.00 -0.04 0.04 0.30 0.01 -0.49 -0.01 0.00 0.02 12 1 0.00 0.04 0.04 -0.30 0.01 0.49 0.01 0.00 -0.02 13 6 0.01 -0.05 -0.01 0.01 0.01 0.01 0.00 0.00 0.00 14 1 0.00 0.01 0.02 -0.04 0.18 0.06 -0.01 0.01 0.00 15 1 -0.03 0.06 0.07 0.00 0.05 0.03 0.02 -0.01 -0.01 16 6 0.01 0.05 -0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 17 1 0.00 -0.01 0.02 0.04 0.18 -0.06 0.01 0.01 0.00 18 1 -0.03 -0.06 0.07 0.00 0.05 -0.03 -0.02 -0.01 0.01 19 8 0.04 0.01 -0.03 0.00 0.00 0.00 -0.03 -0.05 0.03 20 8 0.04 -0.01 -0.03 0.00 0.00 0.00 0.03 -0.05 -0.03 21 6 -0.03 0.00 0.03 0.00 0.00 0.00 0.00 0.03 0.00 22 1 0.02 0.00 0.01 0.00 0.02 0.00 0.00 0.38 0.00 23 1 -0.01 0.00 -0.03 0.00 0.01 0.00 0.00 0.38 0.00 40 41 42 A A A Frequencies -- 1201.3452 1271.8166 1282.0548 Red. masses -- 1.0819 1.1163 1.3968 Frc consts -- 0.9200 1.0638 1.3527 IR Inten -- 8.0455 15.4832 2.9192 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.02 0.00 0.00 0.00 -0.01 0.00 0.01 2 6 -0.01 0.01 0.01 0.00 0.00 0.00 0.01 0.03 -0.02 3 6 -0.01 -0.01 0.01 0.00 0.00 0.00 0.01 -0.03 -0.02 4 6 0.01 0.03 -0.02 0.00 0.00 0.00 -0.01 0.00 0.01 5 1 0.02 -0.05 -0.03 0.00 0.00 0.00 -0.06 0.11 0.04 6 1 0.02 0.05 -0.03 0.00 0.00 0.00 -0.06 -0.11 0.04 7 6 -0.02 0.01 0.00 0.00 0.00 0.00 0.02 -0.01 -0.01 8 1 0.06 0.01 0.02 0.00 0.00 0.00 0.01 -0.01 -0.01 9 6 -0.02 -0.01 0.00 0.00 0.00 0.00 0.02 0.01 -0.01 10 1 0.06 -0.01 0.02 0.00 0.00 0.00 0.01 0.01 -0.01 11 1 0.14 0.00 -0.28 0.02 0.00 -0.04 0.08 -0.01 -0.20 12 1 0.14 0.00 -0.28 -0.02 0.00 0.04 0.08 0.01 -0.20 13 6 0.00 0.04 -0.01 0.02 0.03 -0.06 0.00 0.12 0.01 14 1 -0.04 0.37 0.29 0.24 -0.19 0.41 0.19 -0.29 0.17 15 1 -0.11 0.32 0.23 -0.38 -0.18 0.23 -0.23 -0.24 0.07 16 6 0.00 -0.04 -0.01 -0.02 0.03 0.06 0.00 -0.12 0.01 17 1 -0.04 -0.37 0.29 -0.24 -0.19 -0.41 0.19 0.29 0.17 18 1 -0.11 -0.32 0.23 0.38 -0.18 -0.23 -0.23 0.24 0.08 19 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 20 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 21 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.04 0.00 0.03 22 1 -0.01 0.00 0.00 0.00 0.06 0.00 0.39 0.00 -0.03 23 1 0.00 0.00 0.01 0.00 0.06 0.00 0.10 0.00 -0.38 43 44 45 A A A Frequencies -- 1284.7572 1287.6716 1301.6306 Red. masses -- 1.5364 1.1847 1.5576 Frc consts -- 1.4941 1.1574 1.5549 IR Inten -- 5.0708 36.5666 5.4419 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.01 0.00 0.00 0.00 -0.01 0.02 0.01 2 6 0.01 0.03 -0.04 0.00 -0.02 0.02 -0.01 -0.01 0.02 3 6 0.01 -0.03 -0.04 0.00 0.02 0.02 0.01 -0.01 -0.02 4 6 -0.01 -0.01 0.01 0.00 0.00 0.00 0.01 0.02 -0.01 5 1 -0.07 0.14 0.05 0.03 -0.07 -0.02 0.06 -0.13 -0.05 6 1 -0.07 -0.14 0.05 0.03 0.07 -0.02 -0.06 -0.13 0.05 7 6 -0.01 -0.01 0.01 -0.01 0.00 0.01 -0.06 0.05 0.05 8 1 -0.03 0.01 0.02 -0.02 0.01 0.01 0.11 -0.15 -0.09 9 6 -0.01 0.01 0.01 -0.01 0.00 0.01 0.06 0.05 -0.05 10 1 -0.03 -0.01 0.02 -0.02 -0.01 0.01 -0.11 -0.15 0.09 11 1 0.11 -0.02 -0.23 -0.05 0.01 0.12 -0.05 -0.01 0.09 12 1 0.11 0.02 -0.23 -0.05 -0.01 0.12 0.05 -0.01 -0.09 13 6 -0.01 0.12 0.06 0.02 -0.04 -0.07 0.00 -0.01 0.00 14 1 0.00 -0.09 -0.15 0.19 -0.18 0.34 0.02 0.02 0.09 15 1 0.07 -0.03 -0.08 -0.30 -0.18 0.18 -0.05 0.02 0.05 16 6 -0.01 -0.12 0.06 0.02 0.04 -0.07 0.00 -0.01 0.00 17 1 0.00 0.09 -0.15 0.19 0.18 0.34 -0.02 0.02 -0.09 18 1 0.07 0.03 -0.08 -0.30 0.18 0.18 0.05 0.02 -0.05 19 8 0.01 0.01 -0.01 0.01 0.00 -0.01 0.05 -0.04 -0.03 20 8 0.01 -0.01 -0.01 0.01 0.00 -0.01 -0.05 -0.04 0.03 21 6 0.06 0.00 -0.05 0.03 0.00 -0.03 0.00 0.14 0.00 22 1 -0.58 0.00 0.04 -0.36 0.00 0.02 0.00 -0.61 0.00 23 1 -0.15 0.00 0.56 -0.10 0.00 0.35 0.00 -0.64 0.00 46 47 48 A A A Frequencies -- 1305.0219 1346.7301 1384.7966 Red. masses -- 1.3364 1.8657 4.6635 Frc consts -- 1.3410 1.9936 5.2690 IR Inten -- 0.2865 20.1895 28.2817 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.06 0.02 -0.01 0.03 0.00 0.07 -0.16 -0.06 2 6 -0.04 -0.02 0.07 -0.03 -0.05 0.07 -0.01 0.08 0.15 3 6 0.04 -0.02 -0.07 0.03 -0.05 -0.07 -0.01 -0.08 0.15 4 6 0.03 0.06 -0.02 0.01 0.03 0.00 0.07 0.16 -0.06 5 1 0.20 -0.41 -0.15 0.10 -0.20 -0.07 -0.02 -0.06 -0.07 6 1 -0.20 -0.41 0.15 -0.10 -0.20 0.07 -0.02 0.06 -0.07 7 6 0.02 -0.01 -0.01 0.00 0.00 0.00 -0.10 0.30 -0.02 8 1 -0.04 0.04 0.02 -0.01 0.00 -0.01 0.38 0.11 -0.02 9 6 -0.02 -0.01 0.01 0.00 0.00 0.00 -0.10 -0.30 -0.02 10 1 0.04 0.04 -0.02 0.01 0.00 0.01 0.38 -0.11 -0.02 11 1 -0.21 -0.01 0.33 -0.02 -0.03 -0.01 -0.19 -0.02 -0.08 12 1 0.21 -0.01 -0.33 0.02 -0.03 0.01 -0.19 0.02 -0.08 13 6 -0.01 -0.04 0.00 -0.04 0.11 0.13 -0.01 0.03 -0.03 14 1 -0.03 0.16 0.13 0.09 -0.42 -0.17 0.01 -0.13 -0.12 15 1 -0.03 0.16 0.10 0.01 -0.39 -0.19 0.09 -0.22 -0.21 16 6 0.01 -0.04 0.00 0.04 0.11 -0.13 -0.01 -0.03 -0.03 17 1 0.03 0.16 -0.13 -0.09 -0.42 0.17 0.01 0.13 -0.12 18 1 0.03 0.16 -0.10 -0.01 -0.39 0.19 0.09 0.22 -0.21 19 8 -0.01 0.01 0.01 0.00 0.00 0.00 0.03 -0.03 -0.01 20 8 0.01 0.01 -0.01 0.00 0.00 0.00 0.03 0.03 -0.01 21 6 0.00 -0.03 0.00 0.00 0.00 0.00 -0.02 0.00 0.02 22 1 0.00 0.15 0.00 0.00 0.00 0.00 -0.03 0.00 0.02 23 1 0.00 0.16 0.00 0.00 0.01 0.00 -0.03 0.00 0.03 49 50 51 A A A Frequencies -- 1443.8062 1549.3864 1598.3398 Red. masses -- 3.5458 8.6810 7.9385 Frc consts -- 4.3549 12.2783 11.9488 IR Inten -- 2.2768 20.7839 6.8972 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.23 -0.07 -0.14 0.35 0.11 -0.26 0.19 0.23 2 6 -0.14 0.01 0.18 0.12 -0.13 -0.16 0.24 -0.15 -0.28 3 6 -0.14 -0.01 0.18 0.12 0.13 -0.16 -0.24 -0.15 0.28 4 6 0.07 -0.23 -0.07 -0.14 -0.35 0.11 0.26 0.19 -0.23 5 1 0.23 -0.19 -0.20 0.02 0.04 0.06 0.06 -0.32 0.00 6 1 0.23 0.19 -0.20 0.02 -0.04 0.06 -0.06 -0.32 0.00 7 6 0.00 -0.03 0.00 0.01 0.37 0.02 0.01 0.01 0.01 8 1 -0.04 0.00 0.01 0.16 0.09 -0.22 0.00 -0.01 -0.02 9 6 0.00 0.03 0.00 0.01 -0.37 0.02 -0.01 0.01 -0.01 10 1 -0.04 0.00 0.01 0.16 -0.09 -0.22 0.00 -0.01 0.02 11 1 0.27 -0.06 -0.35 0.07 0.09 -0.09 0.03 -0.15 -0.10 12 1 0.27 0.06 -0.35 0.07 -0.09 -0.09 -0.03 -0.15 0.10 13 6 0.02 0.01 -0.04 0.00 -0.02 0.02 0.02 0.01 -0.05 14 1 0.01 -0.13 -0.15 0.01 0.10 0.11 -0.02 -0.10 -0.16 15 1 0.03 -0.08 -0.07 -0.04 0.10 0.09 0.04 -0.05 -0.05 16 6 0.02 -0.01 -0.04 0.00 0.02 0.02 -0.02 0.01 0.05 17 1 0.01 0.13 -0.15 0.01 -0.10 0.11 0.02 -0.10 0.16 18 1 0.03 0.08 -0.07 -0.04 -0.10 0.09 -0.04 -0.05 0.05 19 8 0.00 0.00 0.00 0.00 -0.02 0.00 -0.01 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.02 0.00 0.01 0.00 0.00 21 6 0.00 0.00 0.00 -0.02 0.00 0.02 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.01 0.00 23 1 0.00 0.00 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2651.0603 2657.0604 2673.2228 Red. masses -- 1.0787 1.0953 1.0897 Frc consts -- 4.4668 4.5560 4.5880 IR Inten -- 0.1846 25.8934 76.3320 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 12 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 13 6 -0.05 0.00 -0.01 0.00 0.00 0.00 -0.06 0.00 -0.02 14 1 0.43 0.18 -0.16 0.02 0.01 -0.01 0.43 0.18 -0.16 15 1 0.31 -0.17 0.36 0.01 0.00 0.01 0.30 -0.18 0.36 16 6 0.05 0.00 0.01 0.00 0.00 0.00 -0.06 0.00 -0.02 17 1 -0.43 0.18 0.16 0.02 -0.01 -0.01 0.43 -0.18 -0.16 18 1 -0.31 -0.17 -0.36 0.01 0.00 0.01 0.30 0.18 0.36 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.05 0.00 0.07 0.00 0.00 0.00 22 1 0.00 0.00 0.00 -0.05 0.00 -0.74 0.00 0.00 0.00 23 1 0.00 0.00 0.00 -0.64 0.00 -0.17 0.05 0.00 0.01 55 56 57 A A A Frequencies -- 2697.1598 2732.6492 2733.9096 Red. masses -- 1.0403 1.0531 1.0457 Frc consts -- 4.4589 4.6334 4.6051 IR Inten -- 30.3670 9.0538 43.2462 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 0.01 -0.01 0.00 -0.01 0.01 3 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.01 0.01 -0.01 0.01 0.00 -0.01 6 1 0.00 0.00 0.00 -0.01 0.01 0.01 0.01 0.00 -0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.01 -0.01 0.02 0.01 0.01 -0.01 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 0.01 0.02 -0.01 0.01 0.01 0.00 0.00 0.00 11 1 0.00 0.00 0.00 -0.02 -0.13 -0.01 -0.02 -0.12 -0.01 12 1 0.00 0.00 0.00 0.02 -0.13 0.01 -0.02 0.12 -0.01 13 6 0.00 0.00 0.00 -0.01 -0.03 0.03 -0.01 -0.02 0.03 14 1 0.01 0.00 0.00 0.45 0.17 -0.14 0.44 0.17 -0.13 15 1 0.02 -0.01 0.02 -0.32 0.16 -0.33 -0.32 0.15 -0.33 16 6 0.00 0.00 0.00 0.01 -0.03 -0.03 -0.01 0.02 0.03 17 1 0.01 0.00 0.00 -0.44 0.17 0.13 0.45 -0.17 -0.13 18 1 0.02 0.01 0.02 0.32 0.15 0.33 -0.32 -0.16 -0.33 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.04 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.09 0.00 0.66 0.00 0.00 0.00 0.00 0.00 0.02 23 1 -0.71 0.00 -0.23 0.00 0.00 0.00 -0.01 0.00 0.00 58 59 60 A A A Frequencies -- 2737.3266 2741.4525 2747.5217 Red. masses -- 1.0702 1.0715 1.0746 Frc consts -- 4.7246 4.7445 4.7794 IR Inten -- 32.2040 38.6507 176.3142 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 2 6 0.01 -0.05 0.00 -0.01 0.05 0.00 -0.01 0.02 0.00 3 6 -0.01 -0.05 0.00 -0.01 -0.05 0.00 0.00 0.02 0.00 4 6 -0.01 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 5 1 -0.08 -0.07 0.09 0.07 0.06 -0.08 0.04 0.03 -0.04 6 1 0.08 -0.07 -0.09 0.07 -0.07 -0.09 -0.04 0.03 0.04 7 6 0.00 0.01 -0.01 0.00 -0.01 0.01 0.01 0.04 -0.03 8 1 -0.06 -0.16 0.17 0.05 0.12 -0.13 -0.18 -0.44 0.47 9 6 0.00 0.01 0.01 0.00 0.01 0.01 -0.01 0.04 0.03 10 1 0.06 -0.16 -0.17 0.05 -0.13 -0.13 0.17 -0.43 -0.46 11 1 0.10 0.62 0.05 0.11 0.65 0.06 -0.04 -0.23 -0.02 12 1 -0.10 0.63 -0.05 0.10 -0.64 0.06 0.04 -0.23 0.02 13 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 14 1 0.09 0.03 -0.03 0.09 0.03 -0.03 -0.02 -0.01 0.01 15 1 -0.06 0.03 -0.06 -0.05 0.02 -0.05 0.01 0.00 0.01 16 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 17 1 -0.09 0.03 0.03 0.09 -0.03 -0.03 0.02 -0.01 -0.01 18 1 0.06 0.03 0.06 -0.05 -0.02 -0.05 -0.01 0.00 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 2752.6293 2759.1082 2770.1357 Red. masses -- 1.0806 1.0699 1.0777 Frc consts -- 4.8239 4.7988 4.8727 IR Inten -- 80.5901 75.1775 144.5065 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.03 0.03 -0.03 0.03 0.02 -0.04 2 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 3 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 4 6 -0.01 0.00 0.01 -0.03 0.03 0.03 0.03 -0.02 -0.04 5 1 0.10 0.09 -0.12 -0.38 -0.34 0.46 -0.37 -0.34 0.44 6 1 0.10 -0.09 -0.12 0.38 -0.34 -0.46 -0.37 0.34 0.44 7 6 0.01 0.04 -0.04 0.00 0.00 0.00 0.00 0.01 -0.01 8 1 -0.17 -0.43 0.46 0.00 -0.01 0.01 -0.04 -0.09 0.10 9 6 0.01 -0.04 -0.04 0.00 0.00 0.00 0.00 -0.01 -0.01 10 1 -0.17 0.44 0.47 0.00 -0.01 -0.01 -0.04 0.09 0.10 11 1 0.02 0.15 0.01 -0.03 -0.15 -0.01 0.03 0.16 0.01 12 1 0.02 -0.15 0.01 0.03 -0.15 0.01 0.03 -0.16 0.01 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.02 0.01 -0.01 -0.01 0.00 0.00 0.03 0.01 -0.01 15 1 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.02 0.01 -0.02 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.02 -0.01 -0.01 0.01 0.00 0.00 0.03 -0.01 -0.01 18 1 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.02 -0.01 -0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 23 1 0.02 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 949.881461643.893371763.74654 X 0.99984 0.00000 -0.01798 Y 0.00000 1.00000 -0.00005 Z 0.01798 0.00005 0.99984 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09118 0.05269 0.04911 Rotational constants (GHZ): 1.89996 1.09785 1.02324 1 imaginary frequencies ignored. Zero-point vibrational energy 469170.3 (Joules/Mol) 112.13438 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 130.57 160.90 239.57 299.02 308.58 (Kelvin) 326.32 371.84 514.81 651.07 745.07 803.06 822.75 1001.85 1108.62 1110.82 1140.16 1193.40 1235.78 1238.27 1342.84 1360.88 1378.17 1407.42 1419.95 1440.22 1450.64 1481.60 1503.70 1515.00 1537.58 1563.03 1595.35 1643.91 1645.34 1681.38 1688.52 1711.68 1715.29 1728.47 1829.86 1844.59 1848.48 1852.67 1872.75 1877.63 1937.64 1992.41 2077.31 2229.22 2299.65 3814.28 3822.91 3846.17 3880.61 3931.67 3933.48 3938.40 3944.33 3953.07 3960.41 3969.74 3985.60 Zero-point correction= 0.178698 (Hartree/Particle) Thermal correction to Energy= 0.188135 Thermal correction to Enthalpy= 0.189079 Thermal correction to Gibbs Free Energy= 0.144336 Sum of electronic and zero-point Energies= 0.173265 Sum of electronic and thermal Energies= 0.182702 Sum of electronic and thermal Enthalpies= 0.183646 Sum of electronic and thermal Free Energies= 0.138903 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 118.056 37.564 94.169 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.400 Vibrational 116.279 31.602 23.801 Vibration 1 0.602 1.956 3.644 Vibration 2 0.607 1.940 3.237 Vibration 3 0.624 1.884 2.475 Vibration 4 0.641 1.829 2.063 Vibration 5 0.644 1.819 2.005 Vibration 6 0.650 1.800 1.904 Vibration 7 0.667 1.748 1.672 Vibration 8 0.733 1.559 1.132 Vibration 9 0.811 1.355 0.788 Vibration 10 0.873 1.210 0.615 Vibration 11 0.914 1.122 0.528 Vibration 12 0.928 1.092 0.501 Q Log10(Q) Ln(Q) Total Bot 0.407383D-66 -66.389997 -152.868617 Total V=0 0.638231D+16 15.804978 36.392306 Vib (Bot) 0.930224D-80 -80.031412 -184.279137 Vib (Bot) 1 0.226536D+01 0.355138 0.817734 Vib (Bot) 2 0.183066D+01 0.262608 0.604677 Vib (Bot) 3 0.121167D+01 0.083385 0.192002 Vib (Bot) 4 0.956504D+00 -0.019313 -0.044470 Vib (Bot) 5 0.924382D+00 -0.034149 -0.078630 Vib (Bot) 6 0.869626D+00 -0.060667 -0.139691 Vib (Bot) 7 0.752129D+00 -0.123708 -0.284847 Vib (Bot) 8 0.513001D+00 -0.289881 -0.667477 Vib (Bot) 9 0.378188D+00 -0.422293 -0.972365 Vib (Bot) 10 0.312313D+00 -0.505410 -1.163750 Vib (Bot) 11 0.278955D+00 -0.554465 -1.276703 Vib (Bot) 12 0.268651D+00 -0.570812 -1.314343 Vib (V=0) 0.145734D+03 2.163562 4.981786 Vib (V=0) 1 0.281988D+01 0.450231 1.036696 Vib (V=0) 2 0.239771D+01 0.379798 0.874516 Vib (V=0) 3 0.181078D+01 0.257866 0.593759 Vib (V=0) 4 0.157931D+01 0.198466 0.456985 Vib (V=0) 5 0.155094D+01 0.190596 0.438863 Vib (V=0) 6 0.150312D+01 0.176994 0.407543 Vib (V=0) 7 0.140316D+01 0.147107 0.338727 Vib (V=0) 8 0.121636D+01 0.085062 0.195862 Vib (V=0) 9 0.112692D+01 0.051892 0.119486 Vib (V=0) 10 0.108952D+01 0.037237 0.085741 Vib (V=0) 11 0.107255D+01 0.030418 0.070041 Vib (V=0) 12 0.106760D+01 0.028410 0.065416 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.594068D+06 5.773836 13.294749 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000468 0.000005666 -0.000000967 2 6 -0.000005813 -0.000000824 0.000003129 3 6 0.000014976 0.000004519 -0.000001452 4 6 -0.000007224 -0.000013886 -0.000012582 5 1 -0.000000528 -0.000000076 -0.000000050 6 1 -0.000001748 0.000000338 0.000001401 7 6 0.000003160 -0.000012991 -0.000000244 8 1 0.000001687 0.000000923 0.000002232 9 6 -0.000004290 0.000011211 0.000014563 10 1 -0.000007556 -0.000001509 -0.000003120 11 1 -0.000003630 0.000002925 0.000002106 12 1 -0.000000131 0.000001398 -0.000000186 13 6 0.000000320 -0.000002250 0.000002209 14 1 -0.000001675 0.000000645 -0.000007158 15 1 0.000002961 0.000001034 0.000001920 16 6 -0.000001571 0.000001375 -0.000003391 17 1 0.000000564 0.000001109 -0.000000193 18 1 0.000000228 -0.000001540 -0.000000212 19 8 -0.000003199 0.000001183 -0.000003504 20 8 0.000008949 0.000001987 0.000005479 21 6 0.000000202 0.000002330 -0.000004068 22 1 0.000003792 -0.000003078 0.000004211 23 1 0.000000059 -0.000000489 -0.000000123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014976 RMS 0.000004925 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000014922 RMS 0.000002160 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 --- -0.09067 0.00099 0.00188 0.00239 0.00328 Eigenvalues --- 0.00884 0.00914 0.01034 0.01193 0.01383 Eigenvalues --- 0.01610 0.01694 0.01837 0.01973 0.02026 Eigenvalues --- 0.02212 0.02480 0.02729 0.03059 0.03204 Eigenvalues --- 0.03460 0.03890 0.04441 0.04831 0.04981 Eigenvalues --- 0.05106 0.05368 0.05531 0.05627 0.06029 Eigenvalues --- 0.06408 0.06479 0.07415 0.07722 0.10183 Eigenvalues --- 0.10264 0.10319 0.10956 0.13389 0.16589 Eigenvalues --- 0.21896 0.22368 0.22641 0.23224 0.23453 Eigenvalues --- 0.23830 0.24688 0.25125 0.25477 0.26315 Eigenvalues --- 0.26462 0.26856 0.27666 0.29019 0.30519 Eigenvalues --- 0.31850 0.33014 0.33341 0.34821 0.40593 Eigenvalues --- 0.48528 0.48863 0.58071 Eigenvectors required to have negative eigenvalues: R4 R9 D62 D64 D58 1 -0.51224 -0.49337 0.20531 -0.20290 -0.18302 D67 D71 D60 R15 R5 1 -0.18275 0.17889 0.17594 0.16416 -0.15583 Angle between quadratic step and forces= 69.15 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00016708 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62802 0.00000 0.00000 -0.00004 -0.00004 2.62797 R2 2.65759 -0.00001 0.00000 -0.00002 -0.00002 2.65757 R3 2.05100 0.00000 0.00000 0.00001 0.00001 2.05101 R4 4.05176 0.00000 0.00000 0.00073 0.00073 4.05249 R5 4.46236 0.00000 0.00000 0.00020 0.00020 4.46256 R6 2.05902 0.00000 0.00000 -0.00002 -0.00002 2.05901 R7 2.84866 0.00000 0.00000 -0.00003 -0.00003 2.84863 R8 2.62791 0.00001 0.00000 0.00006 0.00006 2.62797 R9 4.05320 -0.00001 0.00000 -0.00071 -0.00071 4.05249 R10 4.46304 0.00000 0.00000 -0.00048 -0.00048 4.46256 R11 2.05898 0.00000 0.00000 0.00002 0.00002 2.05901 R12 2.84861 0.00000 0.00000 0.00002 0.00002 2.84863 R13 2.05102 0.00000 0.00000 -0.00001 -0.00001 2.05101 R14 2.02851 0.00000 0.00000 -0.00003 -0.00003 2.02848 R15 2.64722 0.00001 0.00000 0.00002 0.00002 2.64724 R16 2.66909 0.00000 0.00000 -0.00008 -0.00008 2.66901 R17 2.02845 0.00000 0.00000 0.00003 0.00003 2.02848 R18 2.66893 0.00001 0.00000 0.00008 0.00008 2.66901 R19 2.09493 0.00000 0.00000 0.00000 0.00000 2.09494 R20 2.09785 0.00000 0.00000 -0.00002 -0.00002 2.09784 R21 2.91201 0.00000 0.00000 -0.00001 -0.00001 2.91200 R22 4.29097 0.00000 0.00000 0.00097 0.00097 4.29193 R23 2.09493 0.00000 0.00000 0.00001 0.00001 2.09494 R24 2.09784 0.00000 0.00000 0.00000 0.00000 2.09784 R25 2.74456 0.00000 0.00000 0.00002 0.00002 2.74458 R26 2.74460 0.00000 0.00000 -0.00002 -0.00002 2.74458 R27 2.07409 0.00000 0.00000 0.00001 0.00001 2.07410 R28 2.07527 0.00000 0.00000 0.00001 0.00001 2.07528 A1 2.05847 0.00000 0.00000 0.00003 0.00003 2.05849 A2 2.11455 0.00000 0.00000 0.00000 0.00000 2.11454 A3 2.09699 0.00000 0.00000 -0.00001 -0.00001 2.09698 A4 1.66916 0.00000 0.00000 -0.00015 -0.00015 1.66902 A5 1.54350 0.00000 0.00000 -0.00019 -0.00019 1.54331 A6 2.10634 0.00000 0.00000 0.00002 0.00002 2.10636 A7 2.09757 0.00000 0.00000 0.00008 0.00008 2.09765 A8 1.71086 0.00000 0.00000 0.00004 0.00004 1.71090 A9 1.69729 0.00000 0.00000 -0.00018 -0.00018 1.69711 A10 1.38641 0.00000 0.00000 0.00011 0.00011 1.38652 A11 2.14589 0.00000 0.00000 -0.00019 -0.00019 2.14570 A12 2.00366 0.00000 0.00000 0.00002 0.00002 2.00368 A13 1.66882 0.00000 0.00000 0.00020 0.00020 1.66902 A14 1.54311 0.00000 0.00000 0.00020 0.00020 1.54331 A15 2.10643 0.00000 0.00000 -0.00007 -0.00007 2.10636 A16 2.09765 0.00000 0.00000 0.00000 0.00000 2.09765 A17 1.71080 0.00000 0.00000 0.00010 0.00010 1.71090 A18 1.69715 0.00000 0.00000 -0.00004 -0.00004 1.69711 A19 1.38649 0.00000 0.00000 0.00003 0.00003 1.38652 A20 2.14570 0.00000 0.00000 0.00000 0.00000 2.14570 A21 2.00372 0.00000 0.00000 -0.00004 -0.00004 2.00368 A22 2.05850 0.00000 0.00000 -0.00001 -0.00001 2.05849 A23 2.09696 0.00000 0.00000 0.00003 0.00003 2.09698 A24 2.11455 0.00000 0.00000 -0.00001 -0.00001 2.11454 A25 1.88101 0.00000 0.00000 -0.00012 -0.00012 1.88089 A26 1.79125 0.00000 0.00000 0.00000 0.00000 1.79125 A27 2.30106 0.00000 0.00000 0.00011 0.00011 2.30118 A28 1.94091 0.00000 0.00000 0.00005 0.00005 1.94096 A29 1.90593 0.00000 0.00000 0.00005 0.00005 1.90598 A30 1.88077 0.00000 0.00000 0.00012 0.00012 1.88089 A31 1.79109 0.00000 0.00000 0.00017 0.00017 1.79125 A32 2.30133 -0.00001 0.00000 -0.00015 -0.00015 2.30118 A33 1.90603 0.00000 0.00000 -0.00005 -0.00005 1.90598 A34 1.94095 0.00001 0.00000 0.00001 0.00001 1.94096 A35 1.91828 0.00000 0.00000 -0.00009 -0.00009 1.91820 A36 1.88369 0.00000 0.00000 0.00006 0.00006 1.88375 A37 1.96887 0.00000 0.00000 -0.00001 -0.00001 1.96886 A38 1.84595 0.00000 0.00000 0.00000 0.00000 1.84595 A39 1.93016 0.00000 0.00000 0.00000 0.00000 1.93016 A40 1.91224 0.00000 0.00000 0.00004 0.00004 1.91228 A41 2.14644 0.00000 0.00000 0.00016 0.00016 2.14660 A42 1.96884 0.00000 0.00000 0.00002 0.00002 1.96886 A43 1.91821 0.00000 0.00000 -0.00001 -0.00001 1.91820 A44 1.88375 0.00000 0.00000 0.00000 0.00000 1.88375 A45 1.93019 0.00000 0.00000 -0.00003 -0.00003 1.93016 A46 1.91226 0.00000 0.00000 0.00002 0.00002 1.91228 A47 1.84595 0.00000 0.00000 0.00000 0.00000 1.84595 A48 1.87452 0.00000 0.00000 0.00000 0.00000 1.87452 A49 1.87452 0.00000 0.00000 0.00000 0.00000 1.87452 A50 1.86178 0.00000 0.00000 0.00001 0.00001 1.86179 A51 1.89790 0.00000 0.00000 -0.00002 -0.00002 1.89787 A52 1.88856 0.00000 0.00000 -0.00001 -0.00001 1.88855 A53 1.89781 0.00000 0.00000 0.00006 0.00006 1.89787 A54 1.88854 0.00000 0.00000 0.00001 0.00001 1.88855 A55 2.02287 0.00000 0.00000 -0.00004 -0.00004 2.02283 A56 1.81266 0.00000 0.00000 -0.00053 -0.00053 1.81213 D1 -1.16006 0.00000 0.00000 0.00008 0.00008 -1.15998 D2 -1.61514 0.00000 0.00000 0.00013 0.00013 -1.61501 D3 -2.95439 0.00000 0.00000 0.00012 0.00012 -2.95427 D4 0.61623 0.00000 0.00000 -0.00021 -0.00021 0.61602 D5 1.80804 0.00000 0.00000 0.00015 0.00015 1.80818 D6 1.35295 0.00000 0.00000 0.00020 0.00020 1.35315 D7 0.01370 0.00000 0.00000 0.00019 0.00019 0.01389 D8 -2.69886 0.00000 0.00000 -0.00014 -0.00014 -2.69900 D9 -0.00013 0.00000 0.00000 0.00013 0.00013 0.00000 D10 2.96978 0.00000 0.00000 0.00019 0.00019 2.96997 D11 -2.97004 0.00000 0.00000 0.00007 0.00007 -2.96997 D12 -0.00013 0.00000 0.00000 0.00013 0.00013 0.00000 D13 1.01673 0.00000 0.00000 0.00015 0.00015 1.01688 D14 3.02736 0.00000 0.00000 0.00016 0.00016 3.02752 D15 -3.13496 0.00000 0.00000 0.00015 0.00015 -3.13482 D16 -1.12433 0.00000 0.00000 0.00015 0.00015 -1.12418 D17 -1.10304 0.00000 0.00000 0.00014 0.00014 -1.10290 D18 0.90759 0.00000 0.00000 0.00015 0.00015 0.90774 D19 -0.58702 0.00000 0.00000 0.00019 0.00019 -0.58683 D20 -2.74983 0.00000 0.00000 0.00023 0.00023 -2.74961 D21 1.52814 0.00000 0.00000 0.00023 0.00023 1.52837 D22 1.17341 0.00000 0.00000 -0.00008 -0.00008 1.17332 D23 -0.98941 0.00000 0.00000 -0.00004 -0.00004 -0.98945 D24 -2.99462 0.00000 0.00000 -0.00004 -0.00004 -2.99466 D25 1.33000 0.00000 0.00000 -0.00019 -0.00019 1.32982 D26 -0.83281 0.00000 0.00000 -0.00015 -0.00015 -0.83296 D27 -2.83802 0.00000 0.00000 -0.00014 -0.00014 -2.83816 D28 2.95966 0.00000 0.00000 -0.00012 -0.00012 2.95954 D29 0.79684 0.00000 0.00000 -0.00008 -0.00008 0.79676 D30 -1.20837 0.00000 0.00000 -0.00008 -0.00008 -1.20844 D31 1.15993 0.00000 0.00000 0.00004 0.00004 1.15998 D32 -1.80816 0.00000 0.00000 -0.00002 -0.00002 -1.80818 D33 1.61489 0.00000 0.00000 0.00012 0.00012 1.61501 D34 -1.35320 0.00000 0.00000 0.00005 0.00005 -1.35315 D35 2.95400 0.00000 0.00000 0.00028 0.00028 2.95427 D36 -0.01410 0.00000 0.00000 0.00021 0.00021 -0.01389 D37 -0.61599 0.00000 0.00000 -0.00003 -0.00003 -0.61602 D38 2.69910 0.00000 0.00000 -0.00009 -0.00009 2.69900 D39 -1.01707 0.00000 0.00000 0.00019 0.00019 -1.01688 D40 -3.02764 0.00000 0.00000 0.00012 0.00012 -3.02752 D41 3.13463 0.00000 0.00000 0.00019 0.00019 3.13482 D42 1.12406 0.00000 0.00000 0.00012 0.00012 1.12418 D43 1.10268 0.00000 0.00000 0.00022 0.00022 1.10290 D44 -0.90789 0.00000 0.00000 0.00015 0.00015 -0.90774 D45 2.74967 0.00000 0.00000 -0.00006 -0.00006 2.74961 D46 -1.52830 0.00000 0.00000 -0.00007 -0.00007 -1.52837 D47 0.58682 0.00000 0.00000 0.00001 0.00001 0.58683 D48 0.98972 0.00000 0.00000 -0.00026 -0.00026 0.98945 D49 2.99493 0.00000 0.00000 -0.00028 -0.00028 2.99466 D50 -1.17313 0.00000 0.00000 -0.00019 -0.00019 -1.17332 D51 0.83330 0.00000 0.00000 -0.00034 -0.00034 0.83296 D52 2.83852 0.00000 0.00000 -0.00036 -0.00036 2.83816 D53 -1.32954 0.00000 0.00000 -0.00027 -0.00027 -1.32982 D54 -0.79641 0.00000 0.00000 -0.00035 -0.00035 -0.79676 D55 1.20881 0.00000 0.00000 -0.00036 -0.00036 1.20844 D56 -2.95926 0.00000 0.00000 -0.00028 -0.00028 -2.95954 D57 0.00019 0.00000 0.00000 -0.00019 -0.00019 0.00000 D58 -1.80620 0.00000 0.00000 -0.00034 -0.00034 -1.80654 D59 1.93343 0.00000 0.00000 0.00004 0.00004 1.93347 D60 1.80713 0.00000 0.00000 -0.00059 -0.00059 1.80654 D61 0.00073 0.00000 0.00000 -0.00073 -0.00073 0.00000 D62 -2.54282 0.00000 0.00000 -0.00036 -0.00036 -2.54317 D63 -1.93332 0.00000 0.00000 -0.00015 -0.00015 -1.93347 D64 2.54347 0.00000 0.00000 -0.00030 -0.00030 2.54318 D65 -0.00008 0.00000 0.00000 0.00008 0.00008 0.00000 D66 -1.95609 0.00000 0.00000 -0.00013 -0.00013 -1.95621 D67 2.71074 0.00000 0.00000 0.00012 0.00012 2.71085 D68 0.03642 0.00000 0.00000 -0.00025 -0.00025 0.03617 D69 1.95589 0.00000 0.00000 0.00032 0.00032 1.95621 D70 -0.03629 0.00000 0.00000 0.00012 0.00012 -0.03617 D71 -2.71132 0.00000 0.00000 0.00047 0.00047 -2.71085 D72 -1.72171 0.00000 0.00000 -0.00007 -0.00007 -1.72178 D73 2.53238 0.00000 0.00000 -0.00010 -0.00010 2.53227 D74 0.46350 0.00000 0.00000 -0.00014 -0.00014 0.46336 D75 0.00010 0.00000 0.00000 -0.00010 -0.00010 0.00000 D76 2.15630 0.00000 0.00000 -0.00013 -0.00013 2.15617 D77 -2.09878 0.00000 0.00000 -0.00013 -0.00013 -2.09891 D78 -2.15619 0.00000 0.00000 0.00002 0.00002 -2.15617 D79 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D80 2.02812 0.00000 0.00000 -0.00001 -0.00001 2.02810 D81 2.09891 0.00000 0.00000 0.00000 0.00000 2.09891 D82 -2.02807 0.00000 0.00000 -0.00003 -0.00003 -2.02810 D83 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D84 1.20907 0.00000 0.00000 0.00021 0.00021 1.20927 D85 -0.05753 0.00000 0.00000 0.00031 0.00031 -0.05722 D86 1.98642 0.00000 0.00000 0.00038 0.00038 1.98680 D87 -2.08597 0.00000 0.00000 0.00031 0.00031 -2.08566 D88 0.05749 0.00000 0.00000 -0.00027 -0.00027 0.05722 D89 -1.98652 0.00000 0.00000 -0.00028 -0.00028 -1.98680 D90 2.08593 0.00000 0.00000 -0.00027 -0.00027 2.08566 D91 -1.56448 0.00000 0.00000 -0.00001 -0.00001 -1.56449 D92 0.45635 0.00000 0.00000 0.00002 0.00002 0.45637 D93 2.58748 0.00000 0.00000 0.00005 0.00005 2.58753 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000986 0.001800 YES RMS Displacement 0.000167 0.001200 YES Predicted change in Energy=-1.369464D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3907 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4063 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0853 -DE/DX = 0.0 ! ! R4 R(2,7) 2.1441 -DE/DX = 0.0 ! ! R5 R(2,8) 2.3614 -DE/DX = 0.0 ! ! R6 R(2,12) 1.0896 -DE/DX = 0.0 ! ! R7 R(2,16) 1.5074 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3906 -DE/DX = 0.0 ! ! R9 R(3,9) 2.1449 -DE/DX = 0.0 ! ! R10 R(3,10) 2.3617 -DE/DX = 0.0 ! ! R11 R(3,11) 1.0896 -DE/DX = 0.0 ! ! R12 R(3,13) 1.5074 -DE/DX = 0.0 ! ! R13 R(4,6) 1.0854 -DE/DX = 0.0 ! ! R14 R(7,8) 1.0734 -DE/DX = 0.0 ! ! R15 R(7,9) 1.4009 -DE/DX = 0.0 ! ! R16 R(7,19) 1.4124 -DE/DX = 0.0 ! ! R17 R(9,10) 1.0734 -DE/DX = 0.0 ! ! R18 R(9,20) 1.4123 -DE/DX = 0.0 ! ! R19 R(13,14) 1.1086 -DE/DX = 0.0 ! ! R20 R(13,15) 1.1101 -DE/DX = 0.0 ! ! R21 R(13,16) 1.541 -DE/DX = 0.0 ! ! R22 R(14,22) 2.2707 -DE/DX = 0.0 ! ! R23 R(16,17) 1.1086 -DE/DX = 0.0 ! ! R24 R(16,18) 1.1101 -DE/DX = 0.0 ! ! R25 R(19,21) 1.4524 -DE/DX = 0.0 ! ! R26 R(20,21) 1.4524 -DE/DX = 0.0 ! ! R27 R(21,22) 1.0976 -DE/DX = 0.0 ! ! R28 R(21,23) 1.0982 -DE/DX = 0.0 ! ! A1 A(2,1,4) 117.9415 -DE/DX = 0.0 ! ! A2 A(2,1,5) 121.1546 -DE/DX = 0.0 ! ! A3 A(4,1,5) 120.1489 -DE/DX = 0.0 ! ! A4 A(1,2,7) 95.6361 -DE/DX = 0.0 ! ! A5 A(1,2,8) 88.4358 -DE/DX = 0.0 ! ! A6 A(1,2,12) 120.6845 -DE/DX = 0.0 ! ! A7 A(1,2,16) 120.1821 -DE/DX = 0.0 ! ! A8 A(7,2,12) 98.0251 -DE/DX = 0.0 ! ! A9 A(7,2,16) 97.2477 -DE/DX = 0.0 ! ! A10 A(8,2,12) 79.4353 -DE/DX = 0.0 ! ! A11 A(8,2,16) 122.9507 -DE/DX = 0.0 ! ! A12 A(12,2,16) 114.8011 -DE/DX = 0.0 ! ! A13 A(4,3,9) 95.6164 -DE/DX = 0.0 ! ! A14 A(4,3,10) 88.4137 -DE/DX = 0.0 ! ! A15 A(4,3,11) 120.6893 -DE/DX = 0.0 ! ! A16 A(4,3,13) 120.1867 -DE/DX = 0.0 ! ! A17 A(9,3,11) 98.0215 -DE/DX = 0.0 ! ! A18 A(9,3,13) 97.2394 -DE/DX = 0.0 ! ! A19 A(10,3,11) 79.4403 -DE/DX = 0.0 ! ! A20 A(10,3,13) 122.9393 -DE/DX = 0.0 ! ! A21 A(11,3,13) 114.8048 -DE/DX = 0.0 ! ! A22 A(1,4,3) 117.9436 -DE/DX = 0.0 ! ! A23 A(1,4,6) 120.1467 -DE/DX = 0.0 ! ! A24 A(3,4,6) 121.1547 -DE/DX = 0.0 ! ! A25 A(2,7,9) 107.7742 -DE/DX = 0.0 ! ! A26 A(2,7,19) 102.6312 -DE/DX = 0.0 ! ! A27 A(8,7,9) 131.8411 -DE/DX = 0.0 ! ! A28 A(8,7,19) 111.206 -DE/DX = 0.0 ! ! A29 A(9,7,19) 109.202 -DE/DX = 0.0 ! ! A30 A(3,9,7) 107.7601 -DE/DX = 0.0 ! ! A31 A(3,9,20) 102.6217 -DE/DX = 0.0 ! ! A32 A(7,9,10) 131.8565 -DE/DX = 0.0 ! ! A33 A(7,9,20) 109.2077 -DE/DX = 0.0 ! ! A34 A(10,9,20) 111.2081 -DE/DX = 0.0 ! ! A35 A(3,13,14) 109.9095 -DE/DX = 0.0 ! ! A36 A(3,13,15) 107.9277 -DE/DX = 0.0 ! ! A37 A(3,13,16) 112.8078 -DE/DX = 0.0 ! ! A38 A(14,13,15) 105.7649 -DE/DX = 0.0 ! ! A39 A(14,13,16) 110.5899 -DE/DX = 0.0 ! ! A40 A(15,13,16) 109.5635 -DE/DX = 0.0 ! ! A41 A(13,14,22) 122.9819 -DE/DX = 0.0 ! ! A42 A(2,16,13) 112.8064 -DE/DX = 0.0 ! ! A43 A(2,16,17) 109.9054 -DE/DX = 0.0 ! ! A44 A(2,16,18) 107.9308 -DE/DX = 0.0 ! ! A45 A(13,16,17) 110.5918 -DE/DX = 0.0 ! ! A46 A(13,16,18) 109.5642 -DE/DX = 0.0 ! ! A47 A(17,16,18) 105.765 -DE/DX = 0.0 ! ! A48 A(7,19,21) 107.402 -DE/DX = 0.0 ! ! A49 A(9,20,21) 107.4019 -DE/DX = 0.0 ! ! A50 A(19,21,20) 106.6721 -DE/DX = 0.0 ! ! A51 A(19,21,22) 108.7414 -DE/DX = 0.0 ! ! A52 A(19,21,23) 108.2066 -DE/DX = 0.0 ! ! A53 A(20,21,22) 108.7367 -DE/DX = 0.0 ! ! A54 A(20,21,23) 108.2055 -DE/DX = 0.0 ! ! A55 A(22,21,23) 115.9018 -DE/DX = 0.0 ! ! A56 A(14,22,21) 103.8578 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -66.4664 -DE/DX = 0.0 ! ! D2 D(4,1,2,8) -92.5407 -DE/DX = 0.0 ! ! D3 D(4,1,2,12) -169.2743 -DE/DX = 0.0 ! ! D4 D(4,1,2,16) 35.3075 -DE/DX = 0.0 ! ! D5 D(5,1,2,7) 103.5928 -DE/DX = 0.0 ! ! D6 D(5,1,2,8) 77.5185 -DE/DX = 0.0 ! ! D7 D(5,1,2,12) 0.7849 -DE/DX = 0.0 ! ! D8 D(5,1,2,16) -154.6333 -DE/DX = 0.0 ! ! D9 D(2,1,4,3) -0.0076 -DE/DX = 0.0 ! ! D10 D(2,1,4,6) 170.1559 -DE/DX = 0.0 ! ! D11 D(5,1,4,3) -170.1707 -DE/DX = 0.0 ! ! D12 D(5,1,4,6) -0.0072 -DE/DX = 0.0 ! ! D13 D(1,2,7,9) 58.2544 -DE/DX = 0.0 ! ! D14 D(1,2,7,19) 173.4552 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) -179.6202 -DE/DX = 0.0 ! ! D16 D(12,2,7,19) -64.4195 -DE/DX = 0.0 ! ! D17 D(16,2,7,9) -63.1994 -DE/DX = 0.0 ! ! D18 D(16,2,7,19) 52.0013 -DE/DX = 0.0 ! ! D19 D(1,2,16,13) -33.6336 -DE/DX = 0.0 ! ! D20 D(1,2,16,17) -157.5539 -DE/DX = 0.0 ! ! D21 D(1,2,16,18) 87.5561 -DE/DX = 0.0 ! ! D22 D(7,2,16,13) 67.2312 -DE/DX = 0.0 ! ! D23 D(7,2,16,17) -56.6892 -DE/DX = 0.0 ! ! D24 D(7,2,16,18) -171.5791 -DE/DX = 0.0 ! ! D25 D(8,2,16,13) 76.2036 -DE/DX = 0.0 ! ! D26 D(8,2,16,17) -47.7167 -DE/DX = 0.0 ! ! D27 D(8,2,16,18) -162.6067 -DE/DX = 0.0 ! ! D28 D(12,2,16,13) 169.5761 -DE/DX = 0.0 ! ! D29 D(12,2,16,17) 45.6557 -DE/DX = 0.0 ! ! D30 D(12,2,16,18) -69.2342 -DE/DX = 0.0 ! ! D31 D(9,3,4,1) 66.4592 -DE/DX = 0.0 ! ! D32 D(9,3,4,6) -103.6002 -DE/DX = 0.0 ! ! D33 D(10,3,4,1) 92.5265 -DE/DX = 0.0 ! ! D34 D(10,3,4,6) -77.5329 -DE/DX = 0.0 ! ! D35 D(11,3,4,1) 169.2515 -DE/DX = 0.0 ! ! D36 D(11,3,4,6) -0.8078 -DE/DX = 0.0 ! ! D37 D(13,3,4,1) -35.2939 -DE/DX = 0.0 ! ! D38 D(13,3,4,6) 154.6468 -DE/DX = 0.0 ! ! D39 D(4,3,9,7) -58.2739 -DE/DX = 0.0 ! ! D40 D(4,3,9,20) -173.471 -DE/DX = 0.0 ! ! D41 D(11,3,9,7) 179.6009 -DE/DX = 0.0 ! ! D42 D(11,3,9,20) 64.4038 -DE/DX = 0.0 ! ! D43 D(13,3,9,7) 63.1789 -DE/DX = 0.0 ! ! D44 D(13,3,9,20) -52.0182 -DE/DX = 0.0 ! ! D45 D(4,3,13,14) 157.5442 -DE/DX = 0.0 ! ! D46 D(4,3,13,15) -87.5654 -DE/DX = 0.0 ! ! D47 D(4,3,13,16) 33.6222 -DE/DX = 0.0 ! ! D48 D(9,3,13,14) 56.7067 -DE/DX = 0.0 ! ! D49 D(9,3,13,15) 171.5971 -DE/DX = 0.0 ! ! D50 D(9,3,13,16) -67.2153 -DE/DX = 0.0 ! ! D51 D(10,3,13,14) 47.7448 -DE/DX = 0.0 ! ! D52 D(10,3,13,15) 162.6352 -DE/DX = 0.0 ! ! D53 D(10,3,13,16) -76.1772 -DE/DX = 0.0 ! ! D54 D(11,3,13,14) -45.6308 -DE/DX = 0.0 ! ! D55 D(11,3,13,15) 69.2596 -DE/DX = 0.0 ! ! D56 D(11,3,13,16) -169.5529 -DE/DX = 0.0 ! ! D57 D(2,7,9,3) 0.0109 -DE/DX = 0.0 ! ! D58 D(2,7,9,10) -103.4878 -DE/DX = 0.0 ! ! D59 D(2,7,9,20) 110.7774 -DE/DX = 0.0 ! ! D60 D(8,7,9,3) 103.5407 -DE/DX = 0.0 ! ! D61 D(8,7,9,10) 0.042 -DE/DX = 0.0 ! ! D62 D(8,7,9,20) -145.6928 -DE/DX = 0.0 ! ! D63 D(19,7,9,3) -110.771 -DE/DX = 0.0 ! ! D64 D(19,7,9,10) 145.7303 -DE/DX = 0.0 ! ! D65 D(19,7,9,20) -0.0045 -DE/DX = 0.0 ! ! D66 D(2,7,19,21) -112.0754 -DE/DX = 0.0 ! ! D67 D(8,7,19,21) 155.3137 -DE/DX = 0.0 ! ! D68 D(9,7,19,21) 2.0864 -DE/DX = 0.0 ! ! D69 D(3,9,20,21) 112.0643 -DE/DX = 0.0 ! ! D70 D(7,9,20,21) -2.0793 -DE/DX = 0.0 ! ! D71 D(10,9,20,21) -155.3474 -DE/DX = 0.0 ! ! D72 D(3,13,14,22) -98.6467 -DE/DX = 0.0 ! ! D73 D(15,13,14,22) 145.0944 -DE/DX = 0.0 ! ! D74 D(16,13,14,22) 26.5566 -DE/DX = 0.0 ! ! D75 D(3,13,16,2) 0.0056 -DE/DX = 0.0 ! ! D76 D(3,13,16,17) 123.5466 -DE/DX = 0.0 ! ! D77 D(3,13,16,18) -120.2513 -DE/DX = 0.0 ! ! D78 D(14,13,16,2) -123.5406 -DE/DX = 0.0 ! ! D79 D(14,13,16,17) 0.0005 -DE/DX = 0.0 ! ! D80 D(14,13,16,18) 116.2026 -DE/DX = 0.0 ! ! D81 D(15,13,16,2) 120.2589 -DE/DX = 0.0 ! ! D82 D(15,13,16,17) -116.2 -DE/DX = 0.0 ! ! D83 D(15,13,16,18) 0.0021 -DE/DX = 0.0 ! ! D84 D(13,14,22,21) 69.2745 -DE/DX = 0.0 ! ! D85 D(7,19,21,20) -3.2965 -DE/DX = 0.0 ! ! D86 D(7,19,21,22) 113.8136 -DE/DX = 0.0 ! ! D87 D(7,19,21,23) -119.5171 -DE/DX = 0.0 ! ! D88 D(9,20,21,19) 3.2938 -DE/DX = 0.0 ! ! D89 D(9,20,21,22) -113.8194 -DE/DX = 0.0 ! ! D90 D(9,20,21,23) 119.5152 -DE/DX = 0.0 ! ! D91 D(19,21,22,14) -89.6383 -DE/DX = 0.0 ! ! D92 D(20,21,22,14) 26.1468 -DE/DX = 0.0 ! ! D93 D(23,21,22,14) 148.2517 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-271|Freq|RPM6|ZDO|C9H12O2|MW4015|16-Nov-201 7|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Ti tle Card Required||0,1|C,-2.024655597,-0.7108541983,-0.6892680107|C,-1 .089569393,-1.35623761,0.1126681357|C,-1.0955785349,1.353341538,0.0984 121396|C,-2.0276911944,0.6954596113,-0.6967072183|H,-2.6220296871,-1.2 610736444,-1.4092469193|H,-2.6273463514,1.2354161698,-1.4225514188|C,0 .6252556453,-0.7044081561,-0.9971355444|H,0.3627235047,-1.4251835148,- 1.7480286231|C,0.6224250641,0.6964173881,-1.0049222548|H,0.3565178155, 1.4079262631,-1.7633769379|H,-0.9387895307,2.426964303,-0.0011175254|H ,-0.928450022,-2.4302504655,0.0246927812|C,-0.6961876819,0.7769211198, 1.4327811167|H,0.2959362467,1.1705351064,1.7323356148|H,-1.411699862,1 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File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 16 11:11:40 2017.