Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8136. 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 21-Mar-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\tyl214\TS lab\Exercise 2\TS_J_631.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d,p) geom=connectivity inte gral=grid=ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,24=100,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=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=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-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 -1.09388 1.35484 0.1015 C -1.09463 -1.35481 0.10056 H -0.93542 -2.42864 0.00722 H -0.93446 2.42876 0.00916 C 0.62824 -0.70018 -0.99641 H 0.36778 -1.41616 -1.75255 C 0.62825 0.70069 -0.99593 H 0.3679 1.41701 -1.75184 C -0.70329 -0.77105 1.43414 H -1.42189 -1.14297 2.19418 H 0.28809 -1.16121 1.74062 C -0.70295 0.76991 1.43471 H 0.28857 1.15942 1.74158 H -1.42147 1.14159 2.19494 O 1.69751 1.16501 -0.19846 O 1.69727 -1.16506 -0.19904 C 2.3615 -0.00022 0.35896 H 3.40338 -0.00024 0.01182 H 2.21877 -0.00049 1.44721 C -2.02371 -0.70263 -0.70278 H -2.61848 -1.24733 -1.4291 C -2.02338 0.70369 -0.70228 H -2.61792 1.24921 -1.42815 Add virtual bond connecting atoms C5 and C2 Dist= 4.05D+00. Add virtual bond connecting atoms C7 and C1 Dist= 4.05D+00. Add virtual bond connecting atoms H19 and H11 Dist= 4.29D+00. Add virtual bond connecting atoms H19 and H13 Dist= 4.29D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0896 calculate D2E/DX2 analytically ! ! R2 R(1,7) 2.1443 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.5074 calculate D2E/DX2 analytically ! ! R4 R(1,22) 1.3907 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.0896 calculate D2E/DX2 analytically ! ! R6 R(2,5) 2.1448 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.5074 calculate D2E/DX2 analytically ! ! R8 R(2,20) 1.3906 calculate D2E/DX2 analytically ! ! R9 R(5,6) 1.0734 calculate D2E/DX2 analytically ! ! R10 R(5,7) 1.4009 calculate D2E/DX2 analytically ! ! R11 R(5,16) 1.4124 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0734 calculate D2E/DX2 analytically ! ! R13 R(7,15) 1.4124 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.1101 calculate D2E/DX2 analytically ! ! R15 R(9,11) 1.1086 calculate D2E/DX2 analytically ! ! R16 R(9,12) 1.541 calculate D2E/DX2 analytically ! ! R17 R(11,19) 2.2718 calculate D2E/DX2 analytically ! ! R18 R(12,13) 1.1086 calculate D2E/DX2 analytically ! ! R19 R(12,14) 1.1101 calculate D2E/DX2 analytically ! ! R20 R(13,19) 2.2711 calculate D2E/DX2 analytically ! ! R21 R(15,17) 1.4524 calculate D2E/DX2 analytically ! ! R22 R(16,17) 1.4524 calculate D2E/DX2 analytically ! ! R23 R(17,18) 1.0982 calculate D2E/DX2 analytically ! ! R24 R(17,19) 1.0976 calculate D2E/DX2 analytically ! ! R25 R(20,21) 1.0854 calculate D2E/DX2 analytically ! ! R26 R(20,22) 1.4063 calculate D2E/DX2 analytically ! ! R27 R(22,23) 1.0853 calculate D2E/DX2 analytically ! ! A1 A(4,1,7) 98.0358 calculate D2E/DX2 analytically ! ! A2 A(4,1,12) 114.8001 calculate D2E/DX2 analytically ! ! A3 A(4,1,22) 120.6828 calculate D2E/DX2 analytically ! ! A4 A(7,1,12) 97.2375 calculate D2E/DX2 analytically ! ! A5 A(7,1,22) 95.6323 calculate D2E/DX2 analytically ! ! A6 A(12,1,22) 120.1862 calculate D2E/DX2 analytically ! ! A7 A(3,2,5) 98.0257 calculate D2E/DX2 analytically ! ! A8 A(3,2,9) 114.8041 calculate D2E/DX2 analytically ! ! A9 A(3,2,20) 120.686 calculate D2E/DX2 analytically ! ! A10 A(5,2,9) 97.2235 calculate D2E/DX2 analytically ! ! A11 A(5,2,20) 95.6278 calculate D2E/DX2 analytically ! ! A12 A(9,2,20) 120.1906 calculate D2E/DX2 analytically ! ! A13 A(2,5,6) 87.8101 calculate D2E/DX2 analytically ! ! A14 A(2,5,7) 107.761 calculate D2E/DX2 analytically ! ! A15 A(2,5,16) 102.6382 calculate D2E/DX2 analytically ! ! A16 A(6,5,7) 131.8555 calculate D2E/DX2 analytically ! ! A17 A(6,5,16) 111.2115 calculate D2E/DX2 analytically ! ! A18 A(7,5,16) 109.2055 calculate D2E/DX2 analytically ! ! A19 A(1,7,5) 107.7723 calculate D2E/DX2 analytically ! ! A20 A(1,7,8) 87.8245 calculate D2E/DX2 analytically ! ! A21 A(1,7,15) 102.6356 calculate D2E/DX2 analytically ! ! A22 A(5,7,8) 131.8405 calculate D2E/DX2 analytically ! ! A23 A(5,7,15) 109.2044 calculate D2E/DX2 analytically ! ! A24 A(8,7,15) 111.2137 calculate D2E/DX2 analytically ! ! A25 A(2,9,10) 107.9326 calculate D2E/DX2 analytically ! ! A26 A(2,9,11) 109.9033 calculate D2E/DX2 analytically ! ! A27 A(2,9,12) 112.8078 calculate D2E/DX2 analytically ! ! A28 A(10,9,11) 105.7644 calculate D2E/DX2 analytically ! ! A29 A(10,9,12) 109.5678 calculate D2E/DX2 analytically ! ! A30 A(11,9,12) 110.5877 calculate D2E/DX2 analytically ! ! A31 A(9,11,19) 122.9888 calculate D2E/DX2 analytically ! ! A32 A(1,12,9) 112.8079 calculate D2E/DX2 analytically ! ! A33 A(1,12,13) 109.9032 calculate D2E/DX2 analytically ! ! A34 A(1,12,14) 107.9322 calculate D2E/DX2 analytically ! ! A35 A(9,12,13) 110.5885 calculate D2E/DX2 analytically ! ! A36 A(9,12,14) 109.5674 calculate D2E/DX2 analytically ! ! A37 A(13,12,14) 105.7643 calculate D2E/DX2 analytically ! ! A38 A(12,13,19) 123.0123 calculate D2E/DX2 analytically ! ! A39 A(7,15,17) 107.4014 calculate D2E/DX2 analytically ! ! A40 A(5,16,17) 107.4026 calculate D2E/DX2 analytically ! ! A41 A(15,17,16) 106.6734 calculate D2E/DX2 analytically ! ! A42 A(15,17,18) 108.2058 calculate D2E/DX2 analytically ! ! A43 A(15,17,19) 108.7408 calculate D2E/DX2 analytically ! ! A44 A(16,17,18) 108.2057 calculate D2E/DX2 analytically ! ! A45 A(16,17,19) 108.7392 calculate D2E/DX2 analytically ! ! A46 A(18,17,19) 115.8996 calculate D2E/DX2 analytically ! ! A47 A(11,19,13) 61.4388 calculate D2E/DX2 analytically ! ! A48 A(11,19,17) 103.81 calculate D2E/DX2 analytically ! ! A49 A(13,19,17) 103.8227 calculate D2E/DX2 analytically ! ! A50 A(2,20,21) 121.154 calculate D2E/DX2 analytically ! ! A51 A(2,20,22) 117.9443 calculate D2E/DX2 analytically ! ! A52 A(21,20,22) 120.1474 calculate D2E/DX2 analytically ! ! A53 A(1,22,20) 117.9425 calculate D2E/DX2 analytically ! ! A54 A(1,22,23) 121.1538 calculate D2E/DX2 analytically ! ! A55 A(20,22,23) 120.1492 calculate D2E/DX2 analytically ! ! D1 D(4,1,7,5) 179.6036 calculate D2E/DX2 analytically ! ! D2 D(4,1,7,8) -46.8598 calculate D2E/DX2 analytically ! ! D3 D(4,1,7,15) 64.3989 calculate D2E/DX2 analytically ! ! D4 D(12,1,7,5) 63.1839 calculate D2E/DX2 analytically ! ! D5 D(12,1,7,8) -163.2795 calculate D2E/DX2 analytically ! ! D6 D(12,1,7,15) -52.0208 calculate D2E/DX2 analytically ! ! D7 D(22,1,7,5) -58.2714 calculate D2E/DX2 analytically ! ! D8 D(22,1,7,8) 75.2652 calculate D2E/DX2 analytically ! ! D9 D(22,1,7,15) -173.4761 calculate D2E/DX2 analytically ! ! D10 D(4,1,12,9) -169.5828 calculate D2E/DX2 analytically ! ! D11 D(4,1,12,13) -45.6673 calculate D2E/DX2 analytically ! ! D12 D(4,1,12,14) 69.2215 calculate D2E/DX2 analytically ! ! D13 D(7,1,12,9) -67.2313 calculate D2E/DX2 analytically ! ! D14 D(7,1,12,13) 56.6842 calculate D2E/DX2 analytically ! ! D15 D(7,1,12,14) 171.5731 calculate D2E/DX2 analytically ! ! D16 D(22,1,12,9) 33.6237 calculate D2E/DX2 analytically ! ! D17 D(22,1,12,13) 157.5392 calculate D2E/DX2 analytically ! ! D18 D(22,1,12,14) -87.572 calculate D2E/DX2 analytically ! ! D19 D(4,1,22,20) 169.283 calculate D2E/DX2 analytically ! ! D20 D(4,1,22,23) -0.7794 calculate D2E/DX2 analytically ! ! D21 D(7,1,22,20) 66.4652 calculate D2E/DX2 analytically ! ! D22 D(7,1,22,23) -103.5972 calculate D2E/DX2 analytically ! ! D23 D(12,1,22,20) -35.2952 calculate D2E/DX2 analytically ! ! D24 D(12,1,22,23) 154.6424 calculate D2E/DX2 analytically ! ! D25 D(3,2,5,6) 46.8331 calculate D2E/DX2 analytically ! ! D26 D(3,2,5,7) -179.6228 calculate D2E/DX2 analytically ! ! D27 D(3,2,5,16) -64.4202 calculate D2E/DX2 analytically ! ! D28 D(9,2,5,6) 163.2517 calculate D2E/DX2 analytically ! ! D29 D(9,2,5,7) -63.2041 calculate D2E/DX2 analytically ! ! D30 D(9,2,5,16) 51.9985 calculate D2E/DX2 analytically ! ! D31 D(20,2,5,6) -75.2921 calculate D2E/DX2 analytically ! ! D32 D(20,2,5,7) 58.252 calculate D2E/DX2 analytically ! ! D33 D(20,2,5,16) 173.4546 calculate D2E/DX2 analytically ! ! D34 D(3,2,9,10) -69.2404 calculate D2E/DX2 analytically ! ! D35 D(3,2,9,11) 45.6488 calculate D2E/DX2 analytically ! ! D36 D(3,2,9,12) 169.5633 calculate D2E/DX2 analytically ! ! D37 D(5,2,9,10) -171.5745 calculate D2E/DX2 analytically ! ! D38 D(5,2,9,11) -56.6853 calculate D2E/DX2 analytically ! ! D39 D(5,2,9,12) 67.2291 calculate D2E/DX2 analytically ! ! D40 D(20,2,9,10) 87.5833 calculate D2E/DX2 analytically ! ! D41 D(20,2,9,11) -157.5275 calculate D2E/DX2 analytically ! ! D42 D(20,2,9,12) -33.613 calculate D2E/DX2 analytically ! ! D43 D(3,2,20,21) 0.8039 calculate D2E/DX2 analytically ! ! D44 D(3,2,20,22) -169.26 calculate D2E/DX2 analytically ! ! D45 D(5,2,20,21) 103.6077 calculate D2E/DX2 analytically ! ! D46 D(5,2,20,22) -66.4562 calculate D2E/DX2 analytically ! ! D47 D(9,2,20,21) -154.6501 calculate D2E/DX2 analytically ! ! D48 D(9,2,20,22) 35.286 calculate D2E/DX2 analytically ! ! D49 D(2,5,7,1) 0.0113 calculate D2E/DX2 analytically ! ! D50 D(2,5,7,8) -103.4914 calculate D2E/DX2 analytically ! ! D51 D(2,5,7,15) 110.7984 calculate D2E/DX2 analytically ! ! D52 D(6,5,7,1) 103.4899 calculate D2E/DX2 analytically ! ! D53 D(6,5,7,8) -0.0128 calculate D2E/DX2 analytically ! ! D54 D(6,5,7,15) -145.723 calculate D2E/DX2 analytically ! ! D55 D(16,5,7,1) -110.7738 calculate D2E/DX2 analytically ! ! D56 D(16,5,7,8) 145.7235 calculate D2E/DX2 analytically ! ! D57 D(16,5,7,15) 0.0133 calculate D2E/DX2 analytically ! ! D58 D(2,5,16,17) -112.0946 calculate D2E/DX2 analytically ! ! D59 D(6,5,16,17) 155.3253 calculate D2E/DX2 analytically ! ! D60 D(7,5,16,17) 2.0571 calculate D2E/DX2 analytically ! ! D61 D(1,7,15,17) 112.0846 calculate D2E/DX2 analytically ! ! D62 D(5,7,15,17) -2.0783 calculate D2E/DX2 analytically ! ! D63 D(8,7,15,17) -155.3199 calculate D2E/DX2 analytically ! ! D64 D(2,9,11,19) 98.6688 calculate D2E/DX2 analytically ! ! D65 D(10,9,11,19) -145.0699 calculate D2E/DX2 analytically ! ! D66 D(12,9,11,19) -26.5284 calculate D2E/DX2 analytically ! ! D67 D(2,9,12,1) -0.006 calculate D2E/DX2 analytically ! ! D68 D(2,9,12,13) -123.5428 calculate D2E/DX2 analytically ! ! D69 D(2,9,12,14) 120.2559 calculate D2E/DX2 analytically ! ! D70 D(10,9,12,1) -120.2685 calculate D2E/DX2 analytically ! ! D71 D(10,9,12,13) 116.1947 calculate D2E/DX2 analytically ! ! D72 D(10,9,12,14) -0.0066 calculate D2E/DX2 analytically ! ! D73 D(11,9,12,1) 123.5303 calculate D2E/DX2 analytically ! ! D74 D(11,9,12,13) -0.0065 calculate D2E/DX2 analytically ! ! D75 D(11,9,12,14) -116.2078 calculate D2E/DX2 analytically ! ! D76 D(9,11,19,13) 29.1101 calculate D2E/DX2 analytically ! ! D77 D(9,11,19,17) -69.3033 calculate D2E/DX2 analytically ! ! D78 D(1,12,13,19) -98.6424 calculate D2E/DX2 analytically ! ! D79 D(9,12,13,19) 26.5555 calculate D2E/DX2 analytically ! ! D80 D(14,12,13,19) 145.0968 calculate D2E/DX2 analytically ! ! D81 D(12,13,19,11) -29.1236 calculate D2E/DX2 analytically ! ! D82 D(12,13,19,17) 69.2688 calculate D2E/DX2 analytically ! ! D83 D(7,15,17,16) 3.2751 calculate D2E/DX2 analytically ! ! D84 D(7,15,17,18) 119.4962 calculate D2E/DX2 analytically ! ! D85 D(7,15,17,19) -113.8383 calculate D2E/DX2 analytically ! ! D86 D(5,16,17,15) -3.2672 calculate D2E/DX2 analytically ! ! D87 D(5,16,17,18) -119.4883 calculate D2E/DX2 analytically ! ! D88 D(5,16,17,19) 113.8472 calculate D2E/DX2 analytically ! ! D89 D(15,17,19,11) 89.6423 calculate D2E/DX2 analytically ! ! D90 D(15,17,19,13) 26.1637 calculate D2E/DX2 analytically ! ! D91 D(16,17,19,11) -26.1453 calculate D2E/DX2 analytically ! ! D92 D(16,17,19,13) -89.6239 calculate D2E/DX2 analytically ! ! D93 D(18,17,19,11) -148.2509 calculate D2E/DX2 analytically ! ! D94 D(18,17,19,13) 148.2705 calculate D2E/DX2 analytically ! ! D95 D(2,20,22,1) 0.0047 calculate D2E/DX2 analytically ! ! D96 D(2,20,22,23) 170.1708 calculate D2E/DX2 analytically ! ! D97 D(21,20,22,1) -170.1631 calculate D2E/DX2 analytically ! ! D98 D(21,20,22,23) 0.003 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.093882 1.354844 0.101503 2 6 0 -1.094625 -1.354810 0.100563 3 1 0 -0.935417 -2.428639 0.007221 4 1 0 -0.934462 2.428756 0.009155 5 6 0 0.628239 -0.700181 -0.996408 6 1 0 0.367778 -1.416162 -1.752550 7 6 0 0.628248 0.700694 -0.995929 8 1 0 0.367896 1.417007 -1.751840 9 6 0 -0.703293 -0.771046 1.434139 10 1 0 -1.421893 -1.142970 2.194182 11 1 0 0.288088 -1.161211 1.740620 12 6 0 -0.702947 0.769914 1.434705 13 1 0 0.288566 1.159421 1.741583 14 1 0 -1.421469 1.141594 2.194939 15 8 0 1.697509 1.165007 -0.198457 16 8 0 1.697267 -1.165063 -0.199036 17 6 0 2.361502 -0.000224 0.358963 18 1 0 3.403384 -0.000244 0.011818 19 1 0 2.218772 -0.000494 1.447208 20 6 0 -2.023705 -0.702632 -0.702782 21 1 0 -2.618480 -1.247326 -1.429102 22 6 0 -2.023379 0.703691 -0.702276 23 1 0 -2.617924 1.249208 -1.428154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.709654 0.000000 3 H 3.787974 1.089573 0.000000 4 H 1.089601 3.788057 4.857395 0.000000 5 C 2.897281 2.144795 2.537688 3.639153 0.000000 6 H 3.640390 2.361443 2.412513 4.425249 1.073415 7 C 2.144295 2.897530 3.639242 2.537411 1.400875 8 H 2.361258 3.640513 4.425146 2.412649 2.262950 9 C 2.539269 1.507430 2.199452 3.510378 2.772284 10 H 3.275053 2.129606 2.583099 4.215348 3.818241 11 H 3.305613 2.153872 2.471439 4.168988 2.796350 12 C 1.507448 2.539252 3.510341 2.199443 3.137443 13 H 2.153884 3.305680 4.168971 2.471501 3.327175 14 H 2.129616 3.274946 4.215320 2.582947 4.216412 15 O 2.813872 3.772917 4.459697 2.927018 2.293249 16 O 3.772369 2.814325 2.927489 4.459246 1.412352 17 C 3.720507 3.721087 4.109817 4.109220 2.308933 18 H 4.697841 4.698384 4.972154 4.971615 3.034446 19 H 3.823812 3.824425 4.233008 4.232273 2.998436 20 C 2.396801 1.390643 2.160457 3.391002 2.668151 21 H 3.382076 2.161842 2.508231 4.291629 3.320810 22 C 1.390692 2.396781 3.390950 2.160492 3.014705 23 H 2.161877 3.382059 4.291584 2.508233 3.811049 6 7 8 9 10 6 H 0.000000 7 C 2.263051 0.000000 8 H 2.833169 1.073447 0.000000 9 C 3.423208 3.137555 4.010671 0.000000 10 H 4.342148 4.216513 5.032685 1.110126 0.000000 11 H 3.503368 3.327326 4.341757 1.108601 1.769205 12 C 4.010483 2.772157 3.423376 1.540960 2.180095 13 H 4.341528 2.796388 3.503805 2.192033 2.903708 14 H 5.032513 3.818032 4.342205 2.180088 2.284564 15 O 3.293300 1.412398 2.060188 3.489631 4.558744 16 O 2.060096 2.293227 3.293253 2.930051 3.931557 17 C 3.230836 2.308937 3.230866 3.338134 4.357519 18 H 3.785858 3.034510 3.785932 4.413834 5.417733 19 H 3.958377 2.998391 3.958404 3.021984 3.888144 20 C 2.707458 3.014650 3.363502 2.512887 2.991400 21 H 3.008465 3.810992 4.015130 3.477489 3.817185 22 C 3.363701 2.667839 2.707139 2.912344 3.487321 23 H 4.015451 3.320440 3.007998 3.992488 4.502702 11 12 13 14 15 11 H 0.000000 12 C 2.192026 0.000000 13 H 2.320632 1.108597 0.000000 14 H 2.903774 1.110124 1.769200 0.000000 15 O 3.340326 2.930103 2.397688 3.931528 0.000000 16 O 2.397512 3.489165 3.339711 4.558322 2.330070 17 C 2.748802 3.337841 2.748359 4.357227 1.452366 18 H 3.747222 4.413582 3.746865 5.417473 2.076544 19 H 2.271760 3.021610 2.271069 3.887778 2.082864 20 C 3.394834 2.912326 3.845616 3.487212 4.194026 21 H 4.301475 3.992482 4.929157 4.502604 5.095253 22 C 3.845579 2.512890 3.394882 2.991306 3.783075 23 H 4.929113 3.477473 4.301509 3.817052 4.488007 16 17 18 19 20 16 O 0.000000 17 C 1.452385 0.000000 18 H 2.076559 1.098193 0.000000 19 H 2.082860 1.097565 1.861088 0.000000 20 C 3.783284 4.566259 5.518813 4.807709 0.000000 21 H 4.488374 5.436236 6.316194 5.764265 1.085352 22 C 4.193888 4.566060 5.518624 4.807494 1.406323 23 H 5.095126 5.435950 6.315916 5.763947 2.165396 21 22 23 21 H 0.000000 22 C 2.165384 0.000000 23 H 2.496534 1.085344 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.093882 1.354844 0.101503 2 6 0 -1.094625 -1.354810 0.100563 3 1 0 -0.935417 -2.428639 0.007221 4 1 0 -0.934462 2.428756 0.009155 5 6 0 0.628239 -0.700181 -0.996408 6 1 0 0.367778 -1.416162 -1.752550 7 6 0 0.628248 0.700694 -0.995929 8 1 0 0.367896 1.417007 -1.751840 9 6 0 -0.703293 -0.771046 1.434139 10 1 0 -1.421893 -1.142970 2.194182 11 1 0 0.288088 -1.161211 1.740620 12 6 0 -0.702947 0.769914 1.434705 13 1 0 0.288566 1.159421 1.741583 14 1 0 -1.421469 1.141594 2.194939 15 8 0 1.697509 1.165007 -0.198457 16 8 0 1.697267 -1.165063 -0.199036 17 6 0 2.361502 -0.000224 0.358963 18 1 0 3.403384 -0.000244 0.011818 19 1 0 2.218772 -0.000494 1.447208 20 6 0 -2.023705 -0.702632 -0.702782 21 1 0 -2.618480 -1.247326 -1.429102 22 6 0 -2.023379 0.703691 -0.702276 23 1 0 -2.617924 1.249208 -1.428154 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000733 1.0977493 1.0231170 Standard basis: 6-31G(d,p) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -2.067137052453 2.560284486085 0.191812779485 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -2.067137052453 2.560284486085 0.191812779485 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -2.067137052453 2.560284486085 0.191812779485 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -2.067137052453 2.560284486085 0.191812779485 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -2.068541586990 -2.560219488664 0.190036436920 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -2.068541586990 -2.560219488664 0.190036436920 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -2.068541586990 -2.560219488664 0.190036436920 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -2.068541586990 -2.560219488664 0.190036436920 0.8000000000D+00 0.1000000000D+01 Atom H3 Shell 9 S 3 bf 31 - 31 -1.767682254300 -4.589462239714 0.013645620224 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 10 S 1 bf 32 - 32 -1.767682254300 -4.589462239714 0.013645620224 0.1612777588D+00 0.1000000000D+01 Atom H3 Shell 11 P 1 bf 33 - 35 -1.767682254300 -4.589462239714 0.013645620224 0.1100000000D+01 0.1000000000D+01 Atom H4 Shell 12 S 3 bf 36 - 36 -1.765876726859 4.589684029369 0.017300350565 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 13 S 1 bf 37 - 37 -1.765876726859 4.589684029369 0.017300350565 0.1612777588D+00 0.1000000000D+01 Atom H4 Shell 14 P 1 bf 38 - 40 -1.765876726859 4.589684029369 0.017300350565 0.1100000000D+01 0.1000000000D+01 Atom C5 Shell 15 S 6 bf 41 - 41 1.187199650288 -1.323150257598 -1.882938328798 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 16 SP 3 bf 42 - 45 1.187199650288 -1.323150257598 -1.882938328798 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 17 SP 1 bf 46 - 49 1.187199650288 -1.323150257598 -1.882938328798 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 18 D 1 bf 50 - 55 1.187199650288 -1.323150257598 -1.882938328798 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 56 - 56 0.694999568324 -2.676158218960 -3.311839626370 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 57 - 57 0.694999568324 -2.676158218960 -3.311839626370 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 21 P 1 bf 58 - 60 0.694999568324 -2.676158218960 -3.311839626370 0.1100000000D+01 0.1000000000D+01 Atom C7 Shell 22 S 6 bf 61 - 61 1.187216899786 1.324119838807 -1.882033149980 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 23 SP 3 bf 62 - 65 1.187216899786 1.324119838807 -1.882033149980 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 24 SP 1 bf 66 - 69 1.187216899786 1.324119838807 -1.882033149980 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 25 D 1 bf 70 - 75 1.187216899786 1.324119838807 -1.882033149980 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 26 S 3 bf 76 - 76 0.695223045361 2.677755279201 -3.310497920816 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 27 S 1 bf 77 - 77 0.695223045361 2.677755279201 -3.310497920816 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 28 P 1 bf 78 - 80 0.695223045361 2.677755279201 -3.310497920816 0.1100000000D+01 0.1000000000D+01 Atom C9 Shell 29 S 6 bf 81 - 81 -1.329031179126 -1.457065470018 2.710129854309 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 30 SP 3 bf 82 - 85 -1.329031179126 -1.457065470018 2.710129854309 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 31 SP 1 bf 86 - 89 -1.329031179126 -1.457065470018 2.710129854309 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 32 D 1 bf 90 - 95 -1.329031179126 -1.457065470018 2.710129854309 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 33 S 3 bf 96 - 96 -2.686988442457 -2.159899848147 4.146402973526 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 34 S 1 bf 97 - 97 -2.686988442457 -2.159899848147 4.146402973526 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 35 P 1 bf 98 - 100 -2.686988442457 -2.159899848147 4.146402973526 0.1100000000D+01 0.1000000000D+01 Atom H11 Shell 36 S 3 bf 101 - 101 0.544407336830 -2.194370637890 3.289295009242 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 37 S 1 bf 102 - 102 0.544407336830 -2.194370637890 3.289295009242 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 38 P 1 bf 103 - 105 0.544407336830 -2.194370637890 3.289295009242 0.1100000000D+01 0.1000000000D+01 Atom C12 Shell 39 S 6 bf 106 - 106 -1.328377067724 1.454926911653 2.711199439300 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 40 SP 3 bf 107 - 110 -1.328377067724 1.454926911653 2.711199439300 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 41 SP 1 bf 111 - 114 -1.328377067724 1.454926911653 2.711199439300 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 42 D 1 bf 115 - 120 -1.328377067724 1.454926911653 2.711199439300 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 43 S 3 bf 121 - 121 0.545311026748 2.190988297238 3.291114815508 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 44 S 1 bf 122 - 122 0.545311026748 2.190988297238 3.291114815508 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 45 P 1 bf 123 - 125 0.545311026748 2.190988297238 3.291114815508 0.1100000000D+01 0.1000000000D+01 Atom H14 Shell 46 S 3 bf 126 - 126 -2.686186803980 2.157300444829 4.147833496208 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 47 S 1 bf 127 - 127 -2.686186803980 2.157300444829 4.147833496208 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 48 P 1 bf 128 - 130 -2.686186803980 2.157300444829 4.147833496208 0.1100000000D+01 0.1000000000D+01 Atom O15 Shell 49 S 6 bf 131 - 131 3.207827434559 2.201544064059 -0.375029471336 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O15 Shell 50 SP 3 bf 132 - 135 3.207827434559 2.201544064059 -0.375029471336 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O15 Shell 51 SP 1 bf 136 - 139 3.207827434559 2.201544064059 -0.375029471336 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O15 Shell 52 D 1 bf 140 - 145 3.207827434559 2.201544064059 -0.375029471336 0.8000000000D+00 0.1000000000D+01 Atom O16 Shell 53 S 6 bf 146 - 146 3.207369718378 -2.201650106352 -0.376123622767 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O16 Shell 54 SP 3 bf 147 - 150 3.207369718378 -2.201650106352 -0.376123622767 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O16 Shell 55 SP 1 bf 151 - 154 3.207369718378 -2.201650106352 -0.376123622767 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O16 Shell 56 D 1 bf 155 - 160 3.207369718378 -2.201650106352 -0.376123622767 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 57 S 6 bf 161 - 161 4.462592157450 -0.000423522176 0.678341669657 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 58 SP 3 bf 162 - 165 4.462592157450 -0.000423522176 0.678341669657 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 59 SP 1 bf 166 - 169 4.462592157450 -0.000423522176 0.678341669657 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 60 D 1 bf 170 - 175 4.462592157450 -0.000423522176 0.678341669657 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 61 S 3 bf 176 - 176 6.431463800230 -0.000461496656 0.022332691257 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 62 S 1 bf 177 - 177 6.431463800230 -0.000461496656 0.022332691257 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 63 P 1 bf 178 - 180 6.431463800230 -0.000461496656 0.022332691257 0.1100000000D+01 0.1000000000D+01 Atom H19 Shell 64 S 3 bf 181 - 181 4.192871546457 -0.000933723579 2.734826685139 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 65 S 1 bf 182 - 182 4.192871546457 -0.000933723579 2.734826685139 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 66 P 1 bf 183 - 185 4.192871546457 -0.000933723579 2.734826685139 0.1100000000D+01 0.1000000000D+01 Atom C20 Shell 67 S 6 bf 186 - 186 -3.824248229885 -1.327781518298 -1.328065603303 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C20 Shell 68 SP 3 bf 187 - 190 -3.824248229885 -1.327781518298 -1.328065603303 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C20 Shell 69 SP 1 bf 191 - 194 -3.824248229885 -1.327781518298 -1.328065603303 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C20 Shell 70 D 1 bf 195 - 200 -3.824248229885 -1.327781518298 -1.328065603303 0.8000000000D+00 0.1000000000D+01 Atom H21 Shell 71 S 3 bf 201 - 201 -4.948210184653 -2.357103901792 -2.700611488141 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 72 S 1 bf 202 - 202 -4.948210184653 -2.357103901792 -2.700611488141 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 73 P 1 bf 203 - 205 -4.948210184653 -2.357103901792 -2.700611488141 0.1100000000D+01 0.1000000000D+01 Atom C22 Shell 74 S 6 bf 206 - 206 -3.823631936261 1.329783806024 -1.327109401880 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C22 Shell 75 SP 3 bf 207 - 210 -3.823631936261 1.329783806024 -1.327109401880 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C22 Shell 76 SP 1 bf 211 - 214 -3.823631936261 1.329783806024 -1.327109401880 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C22 Shell 77 D 1 bf 215 - 220 -3.823631936261 1.329783806024 -1.327109401880 0.8000000000D+00 0.1000000000D+01 Atom H23 Shell 78 S 3 bf 221 - 221 -4.947159065714 2.360661639549 -2.698820027767 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 79 S 1 bf 222 - 222 -4.947159065714 2.360661639549 -2.698820027767 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 80 P 1 bf 223 - 225 -4.947159065714 2.360661639549 -2.698820027767 0.1100000000D+01 0.1000000000D+01 There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 660.4846960379 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 7.71D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.499626038 A.U. after 15 cycles NFock= 15 Conv=0.29D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 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. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.31D-01 1.85D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 1.84D-02 3.43D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 1.56D-04 2.01D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 7.59D-07 1.21D-04. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 1.11D-09 4.47D-06. 55 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 1.11D-12 1.40D-07. 7 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 1.05D-15 4.03D-09. InvSVY: IOpt=1 It= 1 EMax= 7.77D-16 Solved reduced A of dimension 392 with 72 vectors. 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) (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) (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) (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) (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) (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) (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) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17100 -19.17098 -10.29396 -10.24173 -10.24120 Alpha occ. eigenvalues -- -10.18863 -10.18860 -10.18105 -10.18085 -10.16720 Alpha occ. eigenvalues -- -10.16669 -1.08844 -0.99972 -0.83547 -0.76065 Alpha occ. eigenvalues -- -0.73430 -0.73252 -0.64124 -0.61216 -0.59932 Alpha occ. eigenvalues -- -0.58696 -0.52703 -0.51101 -0.49296 -0.47011 Alpha occ. eigenvalues -- -0.44258 -0.44228 -0.43476 -0.40685 -0.39896 Alpha occ. eigenvalues -- -0.38825 -0.38552 -0.37202 -0.35590 -0.34744 Alpha occ. eigenvalues -- -0.32431 -0.31720 -0.31335 -0.27962 -0.20299 Alpha occ. eigenvalues -- -0.18442 Alpha virt. eigenvalues -- -0.00012 0.01687 0.07995 0.10680 0.11283 Alpha virt. eigenvalues -- 0.12074 0.12477 0.13249 0.14404 0.14627 Alpha virt. eigenvalues -- 0.16371 0.16800 0.17534 0.19146 0.19189 Alpha virt. eigenvalues -- 0.20298 0.22830 0.23498 0.24212 0.25173 Alpha virt. eigenvalues -- 0.30800 0.31194 0.32585 0.35715 0.43453 Alpha virt. eigenvalues -- 0.46900 0.47321 0.48714 0.51056 0.51836 Alpha virt. eigenvalues -- 0.54052 0.54074 0.55055 0.56053 0.57138 Alpha virt. eigenvalues -- 0.60166 0.61518 0.62793 0.64117 0.67545 Alpha virt. eigenvalues -- 0.68294 0.70209 0.71522 0.73884 0.76144 Alpha virt. eigenvalues -- 0.77036 0.78963 0.79361 0.79975 0.82184 Alpha virt. eigenvalues -- 0.83524 0.83812 0.84417 0.86194 0.86467 Alpha virt. eigenvalues -- 0.87179 0.87509 0.87976 0.90289 0.90822 Alpha virt. eigenvalues -- 0.92311 0.93555 0.99402 0.99975 1.01848 Alpha virt. eigenvalues -- 1.02577 1.07830 1.08865 1.11294 1.17067 Alpha virt. eigenvalues -- 1.17637 1.21180 1.22000 1.27045 1.27306 Alpha virt. eigenvalues -- 1.33341 1.34014 1.36827 1.39066 1.39573 Alpha virt. eigenvalues -- 1.44397 1.44531 1.47317 1.49361 1.57979 Alpha virt. eigenvalues -- 1.58880 1.61618 1.66090 1.70211 1.70259 Alpha virt. eigenvalues -- 1.72155 1.72812 1.76997 1.80712 1.84708 Alpha virt. eigenvalues -- 1.85554 1.86998 1.89885 1.91280 1.91390 Alpha virt. eigenvalues -- 1.91749 1.92084 1.94471 1.94765 1.96207 Alpha virt. eigenvalues -- 1.99028 2.00951 2.02046 2.05288 2.06067 Alpha virt. eigenvalues -- 2.06309 2.06699 2.08336 2.13529 2.15158 Alpha virt. eigenvalues -- 2.21536 2.25504 2.26585 2.27564 2.28559 Alpha virt. eigenvalues -- 2.30296 2.32467 2.33994 2.36530 2.39037 Alpha virt. eigenvalues -- 2.39818 2.43140 2.43813 2.44547 2.45303 Alpha virt. eigenvalues -- 2.46765 2.47827 2.49602 2.50471 2.52960 Alpha virt. eigenvalues -- 2.55557 2.55576 2.58724 2.58912 2.60646 Alpha virt. eigenvalues -- 2.61883 2.62136 2.63838 2.69592 2.72015 Alpha virt. eigenvalues -- 2.72878 2.75371 2.76310 2.77374 2.80448 Alpha virt. eigenvalues -- 2.81258 2.83926 2.88993 2.89190 2.91821 Alpha virt. eigenvalues -- 2.95899 2.98216 3.06873 3.09744 3.10840 Alpha virt. eigenvalues -- 3.23882 3.25170 3.26128 3.27563 3.28232 Alpha virt. eigenvalues -- 3.33136 3.35192 3.37728 3.41073 3.47757 Alpha virt. eigenvalues -- 3.53479 3.68066 3.77210 4.08011 4.22000 Alpha virt. eigenvalues -- 4.26321 4.37022 4.41054 4.54295 4.54479 Alpha virt. eigenvalues -- 4.60759 4.68642 4.86220 5.12573 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17100 -19.17098 -10.29396 -10.24173 -10.24120 1 1 C 1S 0.00001 -0.00002 0.00006 -0.00007 0.00023 2 2S 0.00006 -0.00014 0.00018 -0.00048 0.00110 3 2PX 0.00001 0.00006 0.00004 -0.00005 -0.00001 4 2PY 0.00001 0.00000 -0.00005 0.00005 -0.00011 5 2PZ 0.00000 0.00002 0.00002 -0.00006 0.00017 6 3S -0.00072 0.00123 -0.00121 0.00192 -0.00511 7 3PX -0.00004 -0.00031 -0.00031 0.00110 -0.00117 8 3PY 0.00034 -0.00055 0.00085 -0.00050 0.00187 9 3PZ -0.00010 -0.00040 -0.00045 -0.00003 0.00002 10 4XX -0.00001 0.00004 0.00005 -0.00004 0.00009 11 4YY -0.00001 0.00000 0.00006 -0.00025 0.00035 12 4ZZ 0.00001 0.00001 0.00006 -0.00013 0.00022 13 4XY 0.00000 0.00001 0.00003 -0.00008 0.00013 14 4XZ -0.00002 0.00001 -0.00004 -0.00011 0.00016 15 4YZ 0.00001 0.00001 0.00002 0.00004 -0.00008 16 2 C 1S -0.00002 0.00000 0.00006 -0.00007 -0.00023 17 2S -0.00015 0.00001 0.00018 -0.00046 -0.00111 18 2PX 0.00005 0.00002 0.00004 -0.00005 0.00001 19 2PY 0.00000 -0.00001 0.00005 -0.00005 -0.00011 20 2PZ 0.00002 0.00001 0.00002 -0.00005 -0.00017 21 3S 0.00139 -0.00030 -0.00121 0.00183 0.00514 22 3PX -0.00028 -0.00014 -0.00031 0.00108 0.00118 23 3PY 0.00063 -0.00014 -0.00085 0.00046 0.00188 24 3PZ -0.00035 -0.00022 -0.00045 -0.00003 -0.00002 25 4XX 0.00004 0.00000 0.00005 -0.00004 -0.00009 26 4YY 0.00000 -0.00001 0.00006 -0.00024 -0.00035 27 4ZZ 0.00001 0.00001 0.00006 -0.00012 -0.00022 28 4XY -0.00001 0.00000 -0.00003 0.00008 0.00013 29 4XZ 0.00002 -0.00001 -0.00004 -0.00011 -0.00016 30 4YZ -0.00001 -0.00001 -0.00002 -0.00004 -0.00008 31 3 H 1S 0.00002 0.00001 -0.00001 -0.00006 -0.00008 32 2S 0.00013 -0.00003 -0.00029 -0.00003 0.00006 33 3PX 0.00003 0.00001 0.00004 -0.00005 -0.00010 34 3PY 0.00000 0.00000 -0.00002 0.00005 0.00004 35 3PZ 0.00002 0.00001 0.00002 -0.00001 0.00002 36 4 H 1S 0.00000 0.00002 -0.00001 -0.00006 0.00008 37 2S -0.00006 0.00011 -0.00029 -0.00002 -0.00007 38 3PX 0.00000 0.00004 0.00004 -0.00006 0.00010 39 3PY 0.00000 0.00000 0.00002 -0.00005 0.00004 40 3PZ 0.00001 0.00002 0.00002 -0.00001 -0.00002 41 5 C 1S 0.00001 0.00000 -0.00014 0.69587 0.70865 42 2S 0.00023 0.00012 -0.00043 0.03438 0.03621 43 2PX 0.00025 0.00000 0.00001 0.00032 0.00026 44 2PY -0.00016 -0.00004 -0.00014 -0.00020 0.00013 45 2PZ 0.00017 0.00002 0.00000 0.00056 0.00069 46 3S -0.00210 -0.00021 0.00103 -0.00779 -0.02241 47 3PX -0.00106 0.00024 0.00067 0.00010 -0.00037 48 3PY 0.00071 0.00010 0.00050 0.00065 -0.00606 49 3PZ -0.00091 0.00023 0.00078 -0.00119 -0.00443 50 4XX 0.00015 -0.00001 0.00006 -0.00627 -0.00608 51 4YY 0.00013 -0.00009 -0.00004 -0.00628 -0.00563 52 4ZZ 0.00010 -0.00002 -0.00005 -0.00618 -0.00593 53 4XY -0.00007 -0.00004 0.00004 -0.00007 0.00007 54 4XZ 0.00010 -0.00001 0.00015 0.00017 0.00014 55 4YZ -0.00004 -0.00005 0.00000 0.00016 0.00011 56 6 H 1S 0.00008 0.00008 0.00005 -0.00027 -0.00024 57 2S 0.00002 0.00010 0.00033 0.00135 0.00003 58 3PX -0.00001 -0.00002 -0.00002 -0.00006 -0.00013 59 3PY -0.00005 0.00001 0.00001 -0.00010 -0.00004 60 3PZ -0.00004 0.00002 -0.00001 -0.00005 -0.00018 61 7 C 1S 0.00000 0.00001 -0.00014 0.70827 -0.69625 62 2S 0.00004 0.00025 -0.00043 0.03501 -0.03560 63 2PX -0.00008 0.00024 0.00001 0.00032 -0.00025 64 2PY -0.00002 0.00016 0.00014 0.00020 0.00014 65 2PZ -0.00004 0.00017 0.00000 0.00058 -0.00068 66 3S 0.00047 -0.00206 0.00103 -0.00819 0.02227 67 3PX 0.00056 -0.00093 0.00067 0.00009 0.00037 68 3PY 0.00013 -0.00071 -0.00050 -0.00055 -0.00607 69 3PZ 0.00051 -0.00079 0.00078 -0.00127 0.00440 70 4XX -0.00005 0.00014 0.00006 -0.00638 0.00597 71 4YY -0.00013 0.00010 -0.00004 -0.00638 0.00551 72 4ZZ -0.00005 0.00009 -0.00005 -0.00628 0.00582 73 4XY 0.00002 0.00008 -0.00004 0.00007 0.00007 74 4XZ -0.00004 0.00009 0.00015 0.00018 -0.00014 75 4YZ 0.00003 0.00006 0.00000 -0.00016 0.00011 76 8 H 1S 0.00005 0.00010 0.00005 -0.00027 0.00023 77 2S 0.00009 0.00005 0.00033 0.00135 -0.00001 78 3PX -0.00002 -0.00002 -0.00002 -0.00006 0.00012 79 3PY -0.00003 0.00004 -0.00001 0.00010 -0.00004 80 3PZ 0.00003 -0.00003 -0.00001 -0.00005 0.00018 81 9 C 1S 0.00001 -0.00002 -0.00004 -0.00011 -0.00016 82 2S 0.00002 -0.00008 -0.00009 -0.00014 -0.00035 83 2PX 0.00005 -0.00002 -0.00009 -0.00011 -0.00012 84 2PY 0.00000 -0.00001 -0.00006 -0.00005 0.00003 85 2PZ -0.00005 0.00000 0.00001 0.00019 0.00028 86 3S -0.00026 0.00069 0.00082 -0.00025 0.00028 87 3PX 0.00006 0.00012 0.00011 0.00067 0.00171 88 3PY -0.00042 0.00013 0.00001 0.00024 0.00109 89 3PZ 0.00052 -0.00026 -0.00061 -0.00029 -0.00046 90 4XX 0.00007 -0.00002 -0.00008 -0.00008 -0.00015 91 4YY 0.00002 -0.00001 -0.00005 -0.00012 -0.00013 92 4ZZ 0.00001 -0.00003 -0.00002 -0.00014 -0.00020 93 4XY -0.00001 0.00000 -0.00003 -0.00003 0.00005 94 4XZ -0.00004 0.00000 0.00005 0.00001 0.00002 95 4YZ 0.00000 -0.00001 0.00003 0.00006 -0.00002 96 10 H 1S -0.00005 0.00000 0.00003 0.00008 0.00016 97 2S -0.00018 0.00008 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207 2S 0.70402 208 2PX 0.65930 209 2PY 0.74514 210 2PZ 0.67495 211 3S 0.49493 212 3PX 0.29337 213 3PY 0.19416 214 3PZ 0.30829 215 4XX -0.01350 216 4YY -0.00148 217 4ZZ -0.01280 218 4XY 0.00875 219 4XZ 0.00480 220 4YZ 0.00933 221 23 H 1S 0.53786 222 2S 0.37735 223 3PX 0.00439 224 3PY 0.00352 225 3PZ 0.00523 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.001755 -0.025236 0.000176 0.373927 -0.013146 0.001752 2 C -0.025236 5.001680 0.373931 0.000176 0.159614 -0.030489 3 H 0.000176 0.373931 0.641906 -0.000004 -0.014138 -0.002128 4 H 0.373927 0.000176 -0.000004 0.641901 0.001970 -0.000049 5 C -0.013146 0.159614 -0.014138 0.001970 4.897943 0.394476 6 H 0.001752 -0.030489 -0.002128 -0.000049 0.394476 0.581341 7 C 0.159680 -0.013133 0.001968 -0.014147 0.451470 -0.039752 8 H -0.030524 0.001752 -0.000049 -0.002131 -0.039754 -0.001059 9 C -0.037044 0.373596 -0.048577 0.005472 -0.009603 0.001258 10 H 0.002094 -0.038584 -0.001069 -0.000133 0.002564 -0.000107 11 H 0.001871 -0.033837 -0.001377 -0.000180 -0.012593 0.000720 12 C 0.373577 -0.037051 0.005473 -0.048574 -0.018423 0.000304 13 H -0.033845 0.001873 -0.000180 -0.001375 0.001348 -0.000068 14 H -0.038574 0.002092 -0.000133 -0.001072 0.000420 0.000007 15 O -0.020247 -0.000629 -0.000025 0.001413 -0.033152 0.002428 16 O -0.000632 -0.020227 0.001412 -0.000025 0.205976 -0.036935 17 C 0.000247 0.000249 -0.000080 -0.000081 -0.050602 0.005391 18 H -0.000126 -0.000126 0.000001 0.000001 0.002908 0.000103 19 H 0.000879 0.000877 0.000016 0.000016 0.005078 -0.000373 20 C -0.048911 0.505254 -0.040297 0.007216 -0.034528 -0.006506 21 H 0.006127 -0.051760 -0.008028 -0.000143 0.001014 0.000638 22 C 0.505164 -0.048933 0.007216 -0.040291 -0.032291 0.002434 23 H -0.051759 0.006127 -0.000143 -0.008028 0.000032 0.000003 7 8 9 10 11 12 1 C 0.159680 -0.030524 -0.037044 0.002094 0.001871 0.373577 2 C -0.013133 0.001752 0.373596 -0.038584 -0.033837 -0.037051 3 H 0.001968 -0.000049 -0.048577 -0.001069 -0.001377 0.005473 4 H -0.014147 -0.002131 0.005472 -0.000133 -0.000180 -0.048574 5 C 0.451470 -0.039754 -0.009603 0.002564 -0.012593 -0.018423 6 H -0.039752 -0.001059 0.001258 -0.000107 0.000720 0.000304 7 C 4.897996 0.394469 -0.018412 0.000420 0.001348 -0.009621 8 H 0.394469 0.581387 0.000303 0.000007 -0.000068 0.001262 9 C -0.018412 0.000303 4.950670 0.381686 0.361420 0.343837 10 H 0.000420 0.000007 0.381686 0.638836 -0.040864 -0.032724 11 H 0.001348 -0.000068 0.361420 -0.040864 0.645202 -0.030749 12 C -0.009621 0.001262 0.343837 -0.032724 -0.030749 4.950692 13 H -0.012586 0.000720 -0.030757 0.004869 -0.015447 0.361420 14 H 0.002565 -0.000107 -0.032720 -0.014868 0.004869 0.381682 15 O 0.205949 -0.036930 0.001205 -0.000033 -0.000035 -0.008006 16 O -0.033163 0.002429 -0.008012 0.000090 0.016071 0.001210 17 C -0.050593 0.005390 -0.000273 -0.000031 -0.001316 -0.000271 18 H 0.002911 0.000104 0.000086 -0.000002 0.000308 0.000086 19 H 0.005072 -0.000373 0.000437 0.000048 -0.002279 0.000435 20 C -0.032277 0.002432 -0.026367 -0.006211 0.004066 -0.029153 21 H 0.000032 0.000003 0.005258 -0.000034 -0.000201 -0.000126 22 C -0.034607 -0.006509 -0.029151 0.002145 0.000967 -0.026355 23 H 0.001013 0.000640 -0.000126 0.000007 0.000017 0.005258 13 14 15 16 17 18 1 C -0.033845 -0.038574 -0.020247 -0.000632 0.000247 -0.000126 2 C 0.001873 0.002092 -0.000629 -0.020227 0.000249 -0.000126 3 H -0.000180 -0.000133 -0.000025 0.001412 -0.000080 0.000001 4 H -0.001375 -0.001072 0.001413 -0.000025 -0.000081 0.000001 5 C 0.001348 0.000420 -0.033152 0.205976 -0.050602 0.002908 6 H -0.000068 0.000007 0.002428 -0.036935 0.005391 0.000103 7 C -0.012586 0.002565 0.205949 -0.033163 -0.050593 0.002911 8 H 0.000720 -0.000107 -0.036930 0.002429 0.005390 0.000104 9 C -0.030757 -0.032720 0.001205 -0.008012 -0.000273 0.000086 10 H 0.004869 -0.014868 -0.000033 0.000090 -0.000031 -0.000002 11 H -0.015447 0.004869 -0.000035 0.016071 -0.001316 0.000308 12 C 0.361420 0.381682 -0.008006 0.001210 -0.000271 0.000086 13 H 0.645234 -0.040861 0.016064 -0.000036 -0.001317 0.000308 14 H -0.040861 0.638823 0.000090 -0.000033 -0.000031 -0.000002 15 O 0.016064 0.000090 8.256488 -0.039994 0.245794 -0.037332 16 O -0.000036 -0.000033 -0.039994 8.256443 0.245780 -0.037328 17 C -0.001317 -0.000031 0.245794 0.245780 4.559987 0.375520 18 H 0.000308 -0.000002 -0.037332 -0.037328 0.375520 0.642118 19 H -0.002282 0.000048 -0.047583 -0.047580 0.368486 -0.063808 20 C 0.000966 0.002146 0.001010 0.001011 -0.000137 0.000013 21 H 0.000017 0.000006 0.000002 -0.000033 0.000000 0.000000 22 C 0.004067 -0.006212 0.001014 0.001011 -0.000137 0.000013 23 H -0.000201 -0.000034 -0.000033 0.000002 0.000000 0.000000 19 20 21 22 23 1 C 0.000879 -0.048911 0.006127 0.505164 -0.051759 2 C 0.000877 0.505254 -0.051760 -0.048933 0.006127 3 H 0.000016 -0.040297 -0.008028 0.007216 -0.000143 4 H 0.000016 0.007216 -0.000143 -0.040291 -0.008028 5 C 0.005078 -0.034528 0.001014 -0.032291 0.000032 6 H -0.000373 -0.006506 0.000638 0.002434 0.000003 7 C 0.005072 -0.032277 0.000032 -0.034607 0.001013 8 H -0.000373 0.002432 0.000003 -0.006509 0.000640 9 C 0.000437 -0.026367 0.005258 -0.029151 -0.000126 10 H 0.000048 -0.006211 -0.000034 0.002145 0.000007 11 H -0.002279 0.004066 -0.000201 0.000967 0.000017 12 C 0.000435 -0.029153 -0.000126 -0.026355 0.005258 13 H -0.002282 0.000966 0.000017 0.004067 -0.000201 14 H 0.000048 0.002146 0.000006 -0.006212 -0.000034 15 O -0.047583 0.001010 0.000002 0.001014 -0.000033 16 O -0.047580 0.001011 -0.000033 0.001011 0.000002 17 C 0.368486 -0.000137 0.000000 -0.000137 0.000000 18 H -0.063808 0.000013 0.000000 0.000013 0.000000 19 H 0.674621 -0.000071 0.000000 -0.000071 0.000000 20 C -0.000071 4.881940 0.378596 0.550069 -0.048998 21 H 0.000000 0.378596 0.653968 -0.049006 -0.007979 22 C -0.000071 0.550069 -0.049006 4.882139 0.378598 23 H 0.000000 -0.048998 -0.007979 0.378598 0.653959 Mulliken charges: 1 1 C -0.127206 2 C -0.127218 3 H 0.084131 4 H 0.084139 5 C 0.133417 6 H 0.126612 7 C 0.133396 8 H 0.126606 9 C -0.184187 10 H 0.101895 11 H 0.102086 12 C -0.184181 13 H 0.102068 14 H 0.101899 15 O -0.507459 16 O -0.507438 17 C 0.298025 18 H 0.114246 19 H 0.108409 20 C -0.061264 21 H 0.071648 22 C -0.061273 23 H 0.071647 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043067 2 C -0.043087 5 C 0.260029 7 C 0.260003 9 C 0.019795 12 C 0.019786 15 O -0.507459 16 O -0.507438 17 C 0.520680 20 C 0.010385 22 C 0.010374 APT charges: 1 1 C -0.569641 2 C -0.569563 3 H 0.432027 4 H 0.432074 5 C -0.327740 6 H 0.486134 7 C -0.327715 8 H 0.486110 9 C -0.794304 10 H 0.522782 11 H 0.296669 12 C -0.794264 13 H 0.296665 14 H 0.522769 15 O -0.354340 16 O -0.354287 17 C -0.471662 18 H 0.608865 19 H 0.284012 20 C -0.464046 21 H 0.561800 22 C -0.464125 23 H 0.561781 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.137568 2 C -0.137537 5 C 0.158394 7 C 0.158395 9 C 0.025147 12 C 0.025170 15 O -0.354340 16 O -0.354287 17 C 0.421215 20 C 0.097754 22 C 0.097656 Electronic spatial extent (au): = 1390.9337 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3158 Y= -0.0001 Z= -0.1886 Tot= 0.3678 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8448 YY= -66.1939 ZZ= -61.7564 XY= -0.0011 XZ= 2.5569 YZ= -0.0009 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2464 YY= -1.5955 ZZ= 2.8419 XY= -0.0011 XZ= 2.5569 YZ= -0.0009 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 34.9650 YYY= 0.0048 ZZZ= -2.8186 XYY= -5.2240 XXY= -0.0052 XXZ= 1.5606 XZZ= 3.9996 YZZ= -0.0024 YYZ= -5.0495 XYZ= -0.0023 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -927.6479 YYYY= -455.3407 ZZZZ= -407.6720 XXXY= -0.0114 XXXZ= 19.1424 YYYX= -0.0019 YYYZ= 0.0013 ZZZX= -0.4854 ZZZY= 0.0090 XXYY= -253.8623 XXZZ= -216.7835 YYZZ= -138.1489 XXYZ= -0.0067 YYXZ= 3.4683 ZZXY= 0.0011 N-N= 6.604846960379D+02 E-N=-2.486061796453D+03 KE= 4.958255179315D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.170996 29.026902 2 O -19.170985 29.026978 3 O -10.293961 15.890359 4 O -10.241728 15.883047 5 O -10.241201 15.894626 6 O -10.188629 15.892292 7 O -10.188602 15.885578 8 O -10.181050 15.883367 9 O -10.180853 15.890219 10 O -10.167198 15.876665 11 O -10.166686 15.886750 12 O -1.088440 2.286003 13 O -0.999720 2.769680 14 O -0.835466 1.397949 15 O -0.760649 1.682584 16 O -0.734296 1.502836 17 O -0.732516 1.519138 18 O -0.641242 1.904118 19 O -0.612157 1.613691 20 O -0.599320 1.546584 21 O -0.586964 1.404220 22 O -0.527030 1.245880 23 O -0.511010 1.103719 24 O -0.492957 1.045370 25 O -0.470114 1.361041 26 O -0.442575 1.028536 27 O -0.442282 1.604364 28 O -0.434761 1.688965 29 O -0.406845 1.393209 30 O -0.398965 1.217302 31 O -0.388250 1.806892 32 O -0.385520 1.218890 33 O -0.372023 1.430891 34 O -0.355896 1.379754 35 O -0.347439 2.473119 36 O -0.324308 1.478468 37 O -0.317196 1.404444 38 O -0.313351 1.764812 39 O -0.279624 1.501297 40 O -0.202989 1.350120 41 O -0.184418 1.752099 42 V -0.000124 1.510266 43 V 0.016871 1.635797 44 V 0.079952 0.955563 45 V 0.106797 1.045700 46 V 0.112832 1.987916 47 V 0.120737 0.961946 48 V 0.124770 1.536248 49 V 0.132495 1.341442 50 V 0.144039 1.250343 51 V 0.146273 1.258638 52 V 0.163712 1.904845 53 V 0.167995 1.657598 54 V 0.175344 1.300761 55 V 0.191464 1.265299 56 V 0.191893 1.980747 57 V 0.202979 1.232362 58 V 0.228298 1.227221 59 V 0.234979 1.165008 60 V 0.242115 1.420238 61 V 0.251730 1.456231 62 V 0.308001 1.686416 63 V 0.311937 1.501839 64 V 0.325849 1.921818 65 V 0.357149 2.532236 66 V 0.434527 1.964459 67 V 0.468996 1.784825 68 V 0.473209 1.808318 69 V 0.487143 1.666317 70 V 0.510556 2.002993 71 V 0.518361 2.011418 72 V 0.540524 1.915522 73 V 0.540736 2.450155 74 V 0.550554 1.925406 75 V 0.560526 2.261022 76 V 0.571385 2.152092 77 V 0.601659 2.269773 78 V 0.615175 1.932029 79 V 0.627931 2.010600 80 V 0.641170 2.477712 81 V 0.675454 2.494538 82 V 0.682936 2.501880 83 V 0.702091 2.455386 84 V 0.715224 2.454741 85 V 0.738838 2.561763 86 V 0.761438 2.378332 87 V 0.770358 2.348550 88 V 0.789628 2.627772 89 V 0.793610 2.416152 90 V 0.799752 2.402509 91 V 0.821835 2.505541 92 V 0.835238 2.558231 93 V 0.838115 2.622614 94 V 0.844175 2.264317 95 V 0.861940 2.492741 96 V 0.864672 2.537331 97 V 0.871795 2.744707 98 V 0.875088 2.429688 99 V 0.879763 2.381023 100 V 0.902891 2.612926 101 V 0.908217 2.562233 102 V 0.923110 2.463708 103 V 0.935554 2.570875 104 V 0.994023 2.320364 105 V 0.999748 2.223958 106 V 1.018478 2.823495 107 V 1.025773 2.281256 108 V 1.078295 3.045480 109 V 1.088650 2.880737 110 V 1.112940 2.425035 111 V 1.170669 2.973141 112 V 1.176369 2.644327 113 V 1.211801 2.394917 114 V 1.219997 2.442493 115 V 1.270449 2.581530 116 V 1.273059 2.518836 117 V 1.333415 2.569713 118 V 1.340141 2.760107 119 V 1.368266 2.510778 120 V 1.390657 2.545410 121 V 1.395730 2.529948 122 V 1.443965 2.763589 123 V 1.445306 2.543808 124 V 1.473168 2.642924 125 V 1.493610 2.868812 126 V 1.579789 2.700241 127 V 1.588800 2.664679 128 V 1.616175 2.790149 129 V 1.660904 2.818370 130 V 1.702114 2.722517 131 V 1.702590 2.852159 132 V 1.721554 2.904274 133 V 1.728120 2.815923 134 V 1.769968 3.030491 135 V 1.807125 3.092647 136 V 1.847085 3.126814 137 V 1.855542 3.082438 138 V 1.869981 3.156994 139 V 1.898848 3.153627 140 V 1.912801 3.299935 141 V 1.913903 3.392278 142 V 1.917492 3.379483 143 V 1.920836 3.235591 144 V 1.944713 3.121964 145 V 1.947647 3.280218 146 V 1.962073 3.301659 147 V 1.990283 3.120310 148 V 2.009513 3.305254 149 V 2.020459 3.181297 150 V 2.052878 3.356799 151 V 2.060674 3.367804 152 V 2.063086 3.247964 153 V 2.066991 3.310498 154 V 2.083364 3.405683 155 V 2.135293 3.449145 156 V 2.151584 3.291972 157 V 2.215359 3.392099 158 V 2.255042 3.431272 159 V 2.265849 3.392531 160 V 2.275640 3.643259 161 V 2.285586 3.217936 162 V 2.302957 3.566760 163 V 2.324671 3.643013 164 V 2.339940 3.614849 165 V 2.365301 3.543834 166 V 2.390366 3.689830 167 V 2.398181 3.364706 168 V 2.431397 3.501276 169 V 2.438127 3.602559 170 V 2.445471 3.719239 171 V 2.453031 3.622487 172 V 2.467652 3.630512 173 V 2.478266 3.672428 174 V 2.496018 3.727586 175 V 2.504708 3.547751 176 V 2.529597 3.698931 177 V 2.555566 3.695909 178 V 2.555755 3.768171 179 V 2.587238 3.715763 180 V 2.589121 3.842316 181 V 2.606456 3.754287 182 V 2.618825 3.874115 183 V 2.621361 3.940747 184 V 2.638381 3.861972 185 V 2.695920 3.896777 186 V 2.720153 3.783887 187 V 2.728775 3.993330 188 V 2.753705 4.063134 189 V 2.763102 4.143021 190 V 2.773742 4.092067 191 V 2.804476 4.050409 192 V 2.812580 4.056579 193 V 2.839262 4.440326 194 V 2.889931 4.200761 195 V 2.891903 4.132211 196 V 2.918212 4.199043 197 V 2.958986 4.314819 198 V 2.982156 4.287137 199 V 3.068731 4.546865 200 V 3.097443 4.626529 201 V 3.108401 4.908547 202 V 3.238818 4.934473 203 V 3.251702 4.767634 204 V 3.261277 5.016999 205 V 3.275625 5.054749 206 V 3.282325 5.016208 207 V 3.331356 5.082174 208 V 3.351916 5.038144 209 V 3.377277 5.029231 210 V 3.410733 5.006378 211 V 3.477573 5.272641 212 V 3.534790 5.151425 213 V 3.680659 5.934064 214 V 3.772103 5.721753 215 V 4.080109 10.862804 216 V 4.219997 10.060028 217 V 4.263215 10.555742 218 V 4.370222 10.220632 219 V 4.410536 9.977541 220 V 4.542952 10.359438 221 V 4.544790 10.031635 222 V 4.607593 10.336253 223 V 4.686415 10.274767 224 V 4.862196 10.619417 225 V 5.125733 11.863490 Total kinetic energy from orbitals= 4.958255179315D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 196.453 -0.008 177.344 1.119 0.011 130.397 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 0.019578284 -0.000615860 -0.006881181 2 6 0.019609891 0.000612152 -0.006866836 3 1 -0.004572674 0.000171797 0.000227682 4 1 -0.004563627 -0.000190194 0.000220199 5 6 0.001736921 -0.021411837 0.021757463 6 1 0.003231350 0.005667955 -0.009301902 7 6 0.001737529 0.021414448 0.021744710 8 1 0.003245953 -0.005667703 -0.009286235 9 6 0.000939123 -0.009014208 0.012799346 10 1 0.004965737 0.001843372 -0.004975442 11 1 -0.008796167 0.000373997 -0.003227485 12 6 0.000938207 0.009002240 0.012804169 13 1 -0.008796395 -0.000366700 -0.003226892 14 1 0.004965448 -0.001841023 -0.004978821 15 8 0.007321614 -0.017410894 -0.001436604 16 8 0.007337759 0.017406641 -0.001421208 17 6 -0.020614452 0.000005766 -0.021299118 18 1 0.000890208 -0.000002667 0.008265629 19 1 0.007347016 -0.000001692 -0.001532544 20 6 -0.018886028 0.018638114 0.000135644 21 1 0.000640049 -0.000548026 -0.001835190 22 6 -0.018892862 -0.018615440 0.000152446 23 1 0.000637118 0.000549761 -0.001837833 ------------------------------------------------------------------- Cartesian Forces: Max 0.021757463 RMS 0.010031171 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015139210 RMS 0.003628305 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 --- -0.04334 0.00050 0.00053 0.00207 0.00372 Eigenvalues --- 0.00742 0.01349 0.01372 0.01481 0.01577 Eigenvalues --- 0.01849 0.01955 0.02288 0.02339 0.02501 Eigenvalues --- 0.02866 0.03065 0.03284 0.03285 0.03657 Eigenvalues --- 0.04098 0.04252 0.04690 0.04953 0.05229 Eigenvalues --- 0.05241 0.05361 0.05720 0.06133 0.06362 Eigenvalues --- 0.08172 0.08387 0.08749 0.09428 0.11134 Eigenvalues --- 0.11667 0.12073 0.12669 0.15414 0.16193 Eigenvalues --- 0.16877 0.18772 0.22950 0.23776 0.25409 Eigenvalues --- 0.25938 0.27436 0.28219 0.29699 0.30201 Eigenvalues --- 0.30833 0.31890 0.33114 0.33752 0.34975 Eigenvalues --- 0.34995 0.35868 0.35957 0.38579 0.38712 Eigenvalues --- 0.40527 0.40835 0.43170 Eigenvectors required to have negative eigenvalues: R2 R6 D54 D56 R10 1 0.55284 0.55261 -0.18556 0.18554 -0.13844 D63 D59 D50 D52 D24 1 -0.13790 0.13786 0.11673 -0.11670 0.11487 RFO step: Lambda0=4.213913739D-03 Lambda=-1.42538468D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.703 Iteration 1 RMS(Cart)= 0.03214360 RMS(Int)= 0.00051863 Iteration 2 RMS(Cart)= 0.00053859 RMS(Int)= 0.00021866 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00021866 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05905 -0.00087 0.00000 -0.00176 -0.00176 2.05729 R2 4.05213 0.00090 0.00000 0.17396 0.17413 4.22626 R3 2.84866 0.00287 0.00000 0.00806 0.00818 2.85685 R4 2.62803 0.01512 0.00000 -0.00332 -0.00357 2.62445 R5 2.05899 -0.00086 0.00000 -0.00172 -0.00172 2.05727 R6 4.05307 0.00089 0.00000 0.17379 0.17396 4.22704 R7 2.84863 0.00287 0.00000 0.00807 0.00819 2.85682 R8 2.62794 0.01514 0.00000 -0.00328 -0.00352 2.62441 R9 2.02846 0.00199 0.00000 0.00329 0.00329 2.03175 R10 2.64727 0.00394 0.00000 -0.01717 -0.01662 2.63065 R11 2.66896 -0.00839 0.00000 -0.02623 -0.02642 2.64254 R12 2.02852 0.00197 0.00000 0.00326 0.00326 2.03178 R13 2.66904 -0.00840 0.00000 -0.02627 -0.02646 2.64258 R14 2.09783 -0.00724 0.00000 -0.01596 -0.01596 2.08188 R15 2.09495 -0.00778 0.00000 -0.01728 -0.01713 2.07782 R16 2.91199 0.00323 0.00000 0.02044 0.02036 2.93235 R17 4.29300 0.00201 0.00000 0.05691 0.05697 4.34998 R18 2.09495 -0.00778 0.00000 -0.01728 -0.01713 2.07782 R19 2.09783 -0.00724 0.00000 -0.01596 -0.01596 2.08187 R20 4.29170 0.00201 0.00000 0.05699 0.05706 4.34875 R21 2.74457 -0.01297 0.00000 -0.03727 -0.03731 2.70726 R22 2.74461 -0.01297 0.00000 -0.03728 -0.03733 2.70728 R23 2.07528 -0.00177 0.00000 0.00064 0.00064 2.07592 R24 2.07410 -0.00215 0.00000 -0.00072 -0.00099 2.07311 R25 2.05102 0.00115 0.00000 0.00261 0.00261 2.05363 R26 2.65757 -0.01390 0.00000 -0.00267 -0.00320 2.65437 R27 2.05100 0.00116 0.00000 0.00262 0.00262 2.05362 A1 1.71105 0.00004 0.00000 0.00544 0.00596 1.71701 A2 2.00364 0.00028 0.00000 0.01049 0.01044 2.01408 A3 2.10631 -0.00134 0.00000 -0.01285 -0.01329 2.09302 A4 1.69711 -0.00308 0.00000 -0.03406 -0.03412 1.66299 A5 1.66910 0.00668 0.00000 0.03218 0.03194 1.70104 A6 2.09765 -0.00056 0.00000 0.00016 0.00068 2.09832 A7 1.71087 0.00005 0.00000 0.00553 0.00605 1.71693 A8 2.00371 0.00028 0.00000 0.01047 0.01042 2.01413 A9 2.10637 -0.00133 0.00000 -0.01287 -0.01331 2.09305 A10 1.69687 -0.00308 0.00000 -0.03402 -0.03409 1.66278 A11 1.66902 0.00668 0.00000 0.03218 0.03194 1.70097 A12 2.09772 -0.00056 0.00000 0.00015 0.00066 2.09839 A13 1.53257 0.00297 0.00000 0.00531 0.00461 1.53718 A14 1.88078 -0.00065 0.00000 -0.00870 -0.00865 1.87213 A15 1.79137 0.00528 0.00000 0.01980 0.01964 1.81102 A16 2.30131 -0.00516 0.00000 -0.03949 -0.03928 2.26204 A17 1.94101 0.00405 0.00000 0.03589 0.03579 1.97679 A18 1.90599 -0.00240 0.00000 -0.00168 -0.00183 1.90416 A19 1.88098 -0.00065 0.00000 -0.00875 -0.00870 1.87228 A20 1.53283 0.00297 0.00000 0.00528 0.00458 1.53741 A21 1.79133 0.00529 0.00000 0.01978 0.01963 1.81096 A22 2.30105 -0.00516 0.00000 -0.03939 -0.03918 2.26187 A23 1.90598 -0.00241 0.00000 -0.00168 -0.00184 1.90414 A24 1.94104 0.00404 0.00000 0.03585 0.03575 1.97679 A25 1.88378 0.00028 0.00000 -0.00567 -0.00571 1.87807 A26 1.91817 -0.00006 0.00000 0.00344 0.00382 1.92200 A27 1.96887 -0.00115 0.00000 -0.00098 -0.00134 1.96753 A28 1.84594 -0.00038 0.00000 -0.00164 -0.00176 1.84418 A29 1.91232 0.00043 0.00000 -0.00307 -0.00279 1.90953 A30 1.93012 0.00092 0.00000 0.00749 0.00731 1.93743 A31 2.14656 -0.00057 0.00000 0.00467 0.00480 2.15136 A32 1.96887 -0.00114 0.00000 -0.00096 -0.00133 1.96754 A33 1.91817 -0.00006 0.00000 0.00346 0.00384 1.92201 A34 1.88377 0.00027 0.00000 -0.00569 -0.00573 1.87805 A35 1.93013 0.00091 0.00000 0.00748 0.00729 1.93743 A36 1.91231 0.00043 0.00000 -0.00306 -0.00279 1.90953 A37 1.84594 -0.00037 0.00000 -0.00164 -0.00176 1.84417 A38 2.14697 -0.00057 0.00000 0.00466 0.00478 2.15175 A39 1.87451 0.00019 0.00000 -0.00417 -0.00416 1.87035 A40 1.87453 0.00018 0.00000 -0.00418 -0.00418 1.87035 A41 1.86180 0.00434 0.00000 0.01031 0.01036 1.87217 A42 1.88855 0.00122 0.00000 0.01826 0.01790 1.90644 A43 1.89788 -0.00031 0.00000 0.00801 0.00778 1.90566 A44 1.88855 0.00122 0.00000 0.01826 0.01790 1.90644 A45 1.89786 -0.00031 0.00000 0.00802 0.00779 1.90565 A46 2.02283 -0.00533 0.00000 -0.05785 -0.05765 1.96518 A47 1.07231 -0.00019 0.00000 -0.00557 -0.00576 1.06655 A48 1.81183 -0.00012 0.00000 -0.00155 -0.00156 1.81027 A49 1.81205 -0.00012 0.00000 -0.00155 -0.00156 1.81049 A50 2.11454 -0.00012 0.00000 -0.00873 -0.00881 2.10573 A51 2.05852 -0.00018 0.00000 0.00589 0.00566 2.06417 A52 2.09697 -0.00006 0.00000 -0.00190 -0.00205 2.09491 A53 2.05848 -0.00018 0.00000 0.00589 0.00566 2.06414 A54 2.11453 -0.00012 0.00000 -0.00872 -0.00880 2.10574 A55 2.09700 -0.00006 0.00000 -0.00192 -0.00207 2.09493 D1 3.13467 0.00236 0.00000 0.02258 0.02225 -3.12626 D2 -0.81786 -0.00216 0.00000 -0.02003 -0.02017 -0.83803 D3 1.12397 0.00290 0.00000 0.01886 0.01884 1.14282 D4 1.10277 0.00275 0.00000 0.01812 0.01772 1.12049 D5 -2.84977 -0.00178 0.00000 -0.02449 -0.02470 -2.87446 D6 -0.90793 0.00328 0.00000 0.01440 0.01431 -0.89362 D7 -1.01703 0.00252 0.00000 0.01780 0.01756 -0.99947 D8 1.31363 -0.00201 0.00000 -0.02480 -0.02486 1.28876 D9 -3.02773 0.00306 0.00000 0.01408 0.01415 -3.01358 D10 -2.95978 -0.00123 0.00000 -0.01899 -0.01884 -2.97862 D11 -0.79705 -0.00091 0.00000 -0.00736 -0.00739 -0.80443 D12 1.20814 -0.00124 0.00000 -0.01062 -0.01062 1.19752 D13 -1.17341 -0.00266 0.00000 -0.02749 -0.02707 -1.20048 D14 0.98933 -0.00234 0.00000 -0.01586 -0.01561 0.97371 D15 2.99451 -0.00267 0.00000 -0.01912 -0.01885 2.97567 D16 0.58684 0.00320 0.00000 -0.01043 -0.01025 0.57660 D17 2.74958 0.00352 0.00000 0.00120 0.00121 2.75079 D18 -1.52842 0.00319 0.00000 -0.00206 -0.00202 -1.53044 D19 2.95455 0.00063 0.00000 0.01202 0.01170 2.96625 D20 -0.01360 0.00296 0.00000 0.04314 0.04299 0.02939 D21 1.16004 -0.00332 0.00000 -0.01170 -0.01202 1.14801 D22 -1.80811 -0.00099 0.00000 0.01941 0.01927 -1.78885 D23 -0.61602 -0.00368 0.00000 0.00860 0.00841 -0.60761 D24 2.69902 -0.00135 0.00000 0.03971 0.03970 2.73872 D25 0.81739 0.00217 0.00000 0.02009 0.02023 0.83762 D26 -3.13501 -0.00237 0.00000 -0.02259 -0.02226 3.12591 D27 -1.12434 -0.00290 0.00000 -0.01884 -0.01883 -1.14317 D28 2.84928 0.00179 0.00000 0.02457 0.02478 2.87406 D29 -1.10312 -0.00275 0.00000 -0.01811 -0.01772 -1.12084 D30 0.90754 -0.00328 0.00000 -0.01436 -0.01428 0.89326 D31 -1.31409 0.00201 0.00000 0.02487 0.02493 -1.28916 D32 1.01669 -0.00253 0.00000 -0.01781 -0.01756 0.99913 D33 3.02735 -0.00306 0.00000 -0.01406 -0.01412 3.01323 D34 -1.20847 0.00124 0.00000 0.01073 0.01073 -1.19774 D35 0.79672 0.00092 0.00000 0.00747 0.00750 0.80422 D36 2.95944 0.00124 0.00000 0.01910 0.01896 2.97840 D37 -2.99454 0.00267 0.00000 0.01912 0.01884 -2.97570 D38 -0.98935 0.00234 0.00000 0.01586 0.01561 -0.97373 D39 1.17337 0.00266 0.00000 0.02750 0.02707 1.20044 D40 1.52862 -0.00319 0.00000 0.00204 0.00200 1.53062 D41 -2.74937 -0.00352 0.00000 -0.00122 -0.00123 -2.75060 D42 -0.58666 -0.00320 0.00000 0.01042 0.01023 -0.57643 D43 0.01403 -0.00296 0.00000 -0.04325 -0.04311 -0.02908 D44 -2.95414 -0.00063 0.00000 -0.01216 -0.01184 -2.96599 D45 1.80830 0.00099 0.00000 -0.01942 -0.01928 1.78902 D46 -1.15988 0.00332 0.00000 0.01167 0.01199 -1.14789 D47 -2.69915 0.00135 0.00000 -0.03968 -0.03967 -2.73883 D48 0.61586 0.00368 0.00000 -0.00859 -0.00841 0.60745 D49 0.00020 0.00000 0.00000 -0.00002 -0.00001 0.00018 D50 -1.80627 -0.00084 0.00000 0.02252 0.02219 -1.78407 D51 1.93380 0.00467 0.00000 0.01782 0.01757 1.95137 D52 1.80624 0.00084 0.00000 -0.02249 -0.02216 1.78407 D53 -0.00022 0.00000 0.00000 0.00004 0.00004 -0.00018 D54 -2.54335 0.00551 0.00000 -0.00465 -0.00458 -2.54793 D55 -1.93337 -0.00467 0.00000 -0.01790 -0.01764 -1.95101 D56 2.54336 -0.00551 0.00000 0.00464 0.00457 2.54792 D57 0.00023 0.00000 0.00000 -0.00006 -0.00006 0.00017 D58 -1.95642 -0.00004 0.00000 0.01369 0.01367 -1.94275 D59 2.71094 -0.00638 0.00000 -0.00872 -0.00899 2.70195 D60 0.03590 0.00081 0.00000 0.01271 0.01262 0.04853 D61 1.95624 0.00003 0.00000 -0.01366 -0.01364 1.94260 D62 -0.03627 -0.00081 0.00000 -0.01262 -0.01253 -0.04881 D63 -2.71084 0.00638 0.00000 0.00871 0.00897 -2.70187 D64 1.72210 -0.00030 0.00000 0.02617 0.02619 1.74829 D65 -2.53195 -0.00022 0.00000 0.02033 0.02042 -2.51153 D66 -0.46301 0.00056 0.00000 0.01966 0.01991 -0.44310 D67 -0.00010 0.00000 0.00000 0.00002 0.00002 -0.00009 D68 -2.15623 0.00023 0.00000 -0.00943 -0.00958 -2.16581 D69 2.09886 -0.00010 0.00000 -0.00996 -0.01001 2.08885 D70 -2.09908 0.00010 0.00000 0.00999 0.01004 -2.08905 D71 2.02798 0.00033 0.00000 0.00054 0.00044 2.02842 D72 -0.00012 0.00000 0.00000 0.00001 0.00001 -0.00011 D73 2.15601 -0.00023 0.00000 0.00945 0.00960 2.16561 D74 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D75 -2.02821 -0.00033 0.00000 -0.00053 -0.00043 -2.02864 D76 0.50807 -0.00085 0.00000 -0.02442 -0.02455 0.48352 D77 -1.20957 -0.00074 0.00000 -0.02249 -0.02259 -1.23216 D78 -1.72163 0.00030 0.00000 -0.02622 -0.02624 -1.74787 D79 0.46348 -0.00056 0.00000 -0.01969 -0.01994 0.44354 D80 2.53242 0.00022 0.00000 -0.02036 -0.02045 2.51197 D81 -0.50830 0.00085 0.00000 0.02443 0.02456 -0.48375 D82 1.20897 0.00074 0.00000 0.02251 0.02260 1.23157 D83 0.05716 0.00149 0.00000 0.02046 0.02050 0.07766 D84 2.08560 0.00575 0.00000 0.05607 0.05639 2.14199 D85 -1.98685 -0.00029 0.00000 0.00145 0.00154 -1.98531 D86 -0.05702 -0.00149 0.00000 -0.02050 -0.02053 -0.07755 D87 -2.08546 -0.00575 0.00000 -0.05610 -0.05642 -2.14189 D88 1.98701 0.00029 0.00000 -0.00150 -0.00158 1.98542 D89 1.56455 0.00228 0.00000 0.00730 0.00725 1.57180 D90 0.45664 0.00252 0.00000 0.01357 0.01372 0.47036 D91 -0.45632 -0.00252 0.00000 -0.01360 -0.01375 -0.47007 D92 -1.56423 -0.00228 0.00000 -0.00733 -0.00728 -1.57151 D93 -2.58747 -0.00012 0.00000 -0.00315 -0.00325 -2.59072 D94 2.58781 0.00012 0.00000 0.00311 0.00321 2.59102 D95 0.00008 0.00000 0.00000 0.00000 0.00000 0.00009 D96 2.97004 -0.00231 0.00000 -0.03150 -0.03179 2.93825 D97 -2.96991 0.00231 0.00000 0.03148 0.03177 -2.93814 D98 0.00005 0.00000 0.00000 -0.00002 -0.00002 0.00003 Item Value Threshold Converged? Maximum Force 0.015139 0.000450 NO RMS Force 0.003628 0.000300 NO Maximum Displacement 0.122232 0.001800 NO RMS Displacement 0.032144 0.001200 NO Predicted change in Energy=-5.075824D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.134333 1.360058 0.107812 2 6 0 -1.135018 -1.360004 0.106858 3 1 0 -1.000099 -2.435422 0.004608 4 1 0 -0.999128 2.435540 0.006512 5 6 0 0.689659 -0.695795 -1.003498 6 1 0 0.418356 -1.380942 -1.786397 7 6 0 0.689690 0.696286 -1.003048 8 1 0 0.418519 1.381821 -1.785673 9 6 0 -0.709510 -0.776427 1.434944 10 1 0 -1.412230 -1.142637 2.200306 11 1 0 0.275495 -1.170897 1.723276 12 6 0 -0.709185 0.775306 1.435512 13 1 0 0.275953 1.169146 1.724244 14 1 0 -1.411831 1.141250 2.201065 15 8 0 1.746854 1.153568 -0.210077 16 8 0 1.746638 -1.153655 -0.210657 17 6 0 2.384243 -0.000238 0.351058 18 1 0 3.445908 -0.000267 0.068855 19 1 0 2.237048 -0.000504 1.438182 20 6 0 -2.073040 -0.701782 -0.677720 21 1 0 -2.658000 -1.245239 -1.414923 22 6 0 -2.072737 0.702850 -0.677200 23 1 0 -2.657478 1.247116 -1.413974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.720063 0.000000 3 H 3.799255 1.088660 0.000000 4 H 1.088670 3.799302 4.870962 0.000000 5 C 2.964538 2.236853 2.626378 3.698294 0.000000 6 H 3.675861 2.449046 2.516275 4.448520 1.075158 7 C 2.236440 2.964757 3.698426 2.626085 1.392081 8 H 2.448899 3.675970 4.448475 2.516342 2.236471 9 C 2.550750 1.511764 2.209653 3.527185 2.812503 10 H 3.274025 2.122879 2.581130 4.217432 3.857714 11 H 3.317089 2.153628 2.485957 4.192652 2.798669 12 C 1.511779 2.550726 3.527164 2.209635 3.173274 13 H 2.153650 3.317134 4.192656 2.485998 3.330125 14 H 2.122874 3.273927 4.217408 2.581003 4.249731 15 O 2.906017 3.837145 4.524675 3.038220 2.273174 16 O 3.836688 2.906430 3.038722 4.524237 1.398369 17 C 3.780206 3.780714 4.183768 4.183172 2.278209 18 H 4.778139 4.778620 5.069624 5.069061 3.038192 19 H 3.871333 3.871885 4.296869 4.296140 2.973153 20 C 2.397794 1.388778 2.149949 3.385890 2.781847 21 H 3.380511 2.156029 2.486008 4.280241 3.417305 22 C 1.388801 2.397797 3.385877 2.149957 3.113440 23 H 2.156052 3.380517 4.280230 2.486013 3.891879 6 7 8 9 10 6 H 0.000000 7 C 2.236546 0.000000 8 H 2.762764 1.075172 0.000000 9 C 3.466203 3.173398 4.037680 0.000000 10 H 4.393363 4.249845 5.060885 1.101682 0.000000 11 H 3.518854 3.330281 4.341607 1.099535 1.754072 12 C 4.037506 2.812414 3.466354 1.551733 2.181212 13 H 4.341409 2.798731 3.519243 2.200020 2.901885 14 H 5.060721 3.857555 4.393420 2.181211 2.283887 15 O 3.267022 1.398394 2.073422 3.530539 4.589370 16 O 2.073391 2.273171 3.266989 2.980431 3.973828 17 C 3.215552 2.278214 3.215553 3.368767 4.374700 18 H 3.809764 3.038239 3.809794 4.442536 5.426748 19 H 3.951096 2.973119 3.951090 3.047010 3.899042 20 C 2.810245 3.113376 3.431738 2.515579 2.985642 21 H 3.101673 3.891810 4.062495 3.483983 3.825225 22 C 3.431917 2.781587 2.809995 2.916814 3.481685 23 H 4.062776 3.416988 3.101300 4.000705 4.508279 11 12 13 14 15 11 H 0.000000 12 C 2.200025 0.000000 13 H 2.340044 1.099533 0.000000 14 H 2.901961 1.101680 1.754067 0.000000 15 O 3.362423 2.980466 2.430101 3.973796 0.000000 16 O 2.429950 3.530132 3.361869 4.589000 2.307223 17 C 2.774931 3.368502 2.774525 4.374437 1.432622 18 H 3.762845 4.442303 3.762506 5.426510 2.072660 19 H 2.301910 3.046666 2.301262 3.898706 2.070973 20 C 3.391234 2.916786 3.845461 3.481575 4.272307 21 H 4.296418 4.000682 4.928661 4.508174 5.158359 22 C 3.845440 2.515567 3.391270 2.985533 3.874356 23 H 4.928636 3.483966 4.296453 3.825095 4.566866 16 17 18 19 20 16 O 0.000000 17 C 1.432632 0.000000 18 H 2.072668 1.098531 0.000000 19 H 2.070973 1.097043 1.826581 0.000000 20 C 3.874568 4.627950 5.613224 4.852390 0.000000 21 H 4.567217 5.485702 6.403846 5.800953 1.086734 22 C 4.272225 4.627778 5.613058 4.852195 1.404632 23 H 5.158286 5.485452 6.403598 5.800666 2.163756 21 22 23 21 H 0.000000 22 C 2.163750 0.000000 23 H 2.492355 1.086730 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.141348 1.360042 0.091192 2 6 0 -1.141970 -1.360021 0.090288 3 1 0 -1.005610 -2.435438 -0.010037 4 1 0 -1.004755 2.435524 -0.008225 5 6 0 0.698089 -0.695801 -0.994381 6 1 0 0.437806 -1.380971 -1.780994 7 6 0 0.698089 0.696280 -0.993961 8 1 0 0.437908 1.381793 -1.780328 9 6 0 -0.735142 -0.776407 1.424199 10 1 0 -1.448520 -1.142614 2.179636 11 1 0 0.245729 -1.170853 1.726325 12 6 0 -0.734853 0.775326 1.424737 13 1 0 0.246131 1.169191 1.727249 14 1 0 -1.448174 1.141273 2.180352 15 8 0 1.744019 1.153598 -0.186251 16 8 0 1.743852 -1.153625 -0.186784 17 6 0 2.373495 -0.000184 0.383794 18 1 0 3.439014 -0.000199 0.116509 19 1 0 2.211067 -0.000429 1.468746 20 6 0 -2.068907 -0.701832 -0.707384 21 1 0 -2.643460 -1.245316 -1.452707 22 6 0 -2.068638 0.702799 -0.706891 23 1 0 -2.642997 1.247039 -1.451805 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9071718 1.0593793 0.9900477 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 656.3673821451 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 8.59D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\tyl214\TS lab\Exercise 2\TS_J_631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 0.000011 0.006067 -0.000009 Ang= 0.70 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.504734152 A.U. after 13 cycles NFock= 13 Conv=0.24D-08 -V/T= 2.0093 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 0.008409243 -0.000412648 -0.003584543 2 6 0.008425685 0.000413157 -0.003583484 3 1 -0.002398676 -0.000086647 0.000490904 4 1 -0.002392032 0.000080094 0.000485678 5 6 -0.000595626 -0.009492764 0.008753245 6 1 0.001433016 0.002888661 -0.004094253 7 6 -0.000592047 0.009491070 0.008745576 8 1 0.001438261 -0.002886157 -0.004088752 9 6 -0.000182990 -0.002796048 0.004853172 10 1 0.001561793 0.000607093 -0.001512464 11 1 -0.003349067 -0.000513541 -0.001847200 12 6 -0.000182438 0.002791099 0.004855085 13 1 -0.003350061 0.000518717 -0.001847385 14 1 0.001561577 -0.000606832 -0.001513501 15 8 0.003932304 -0.005639199 -0.001334458 16 8 0.003937537 0.005637878 -0.001331447 17 6 -0.006999312 0.000002402 -0.007640773 18 1 0.000490014 -0.000001079 0.003695137 19 1 0.003870149 -0.000002063 0.000273570 20 6 -0.008172163 0.005888443 0.001100610 21 1 0.000665861 -0.000148866 -0.000990689 22 6 -0.008175784 -0.005882279 0.001107574 23 1 0.000664755 0.000149508 -0.000991602 ------------------------------------------------------------------- Cartesian Forces: Max 0.009492764 RMS 0.004017057 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005589198 RMS 0.001380917 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 --- -0.04195 0.00049 0.00053 0.00207 0.00372 Eigenvalues --- 0.00743 0.01361 0.01372 0.01481 0.01571 Eigenvalues --- 0.01812 0.01955 0.02287 0.02332 0.02500 Eigenvalues --- 0.02862 0.03065 0.03284 0.03285 0.03657 Eigenvalues --- 0.04077 0.04251 0.04689 0.04964 0.05228 Eigenvalues --- 0.05242 0.05359 0.05574 0.06133 0.06361 Eigenvalues --- 0.08169 0.08344 0.08767 0.09376 0.11128 Eigenvalues --- 0.11661 0.12065 0.12665 0.15412 0.16197 Eigenvalues --- 0.16874 0.18783 0.22947 0.23773 0.25404 Eigenvalues --- 0.25929 0.27433 0.28215 0.29685 0.30201 Eigenvalues --- 0.30817 0.31889 0.33144 0.33765 0.34975 Eigenvalues --- 0.34996 0.35868 0.35957 0.38579 0.38711 Eigenvalues --- 0.40523 0.40834 0.43116 Eigenvectors required to have negative eigenvalues: R2 R6 D54 D56 D63 1 0.55635 0.55614 -0.18169 0.18167 -0.14244 D59 R10 D50 D52 D24 1 0.14242 -0.13466 0.11344 -0.11341 0.11041 RFO step: Lambda0=6.958848286D-04 Lambda=-3.61114311D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02706586 RMS(Int)= 0.00035352 Iteration 2 RMS(Cart)= 0.00034697 RMS(Int)= 0.00016608 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00016608 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05729 -0.00026 0.00000 -0.00061 -0.00061 2.05668 R2 4.22626 0.00089 0.00000 0.12411 0.12424 4.35050 R3 2.85685 0.00117 0.00000 0.00486 0.00490 2.86175 R4 2.62445 0.00558 0.00000 -0.00443 -0.00455 2.61990 R5 2.05727 -0.00026 0.00000 -0.00059 -0.00059 2.05668 R6 4.22704 0.00089 0.00000 0.12367 0.12380 4.35084 R7 2.85682 0.00117 0.00000 0.00488 0.00492 2.86174 R8 2.62441 0.00559 0.00000 -0.00439 -0.00451 2.61990 R9 2.03175 0.00078 0.00000 0.00260 0.00260 2.03435 R10 2.63065 0.00232 0.00000 -0.00762 -0.00721 2.62344 R11 2.64254 -0.00209 0.00000 -0.01129 -0.01129 2.63125 R12 2.03178 0.00077 0.00000 0.00257 0.00257 2.03435 R13 2.64258 -0.00209 0.00000 -0.01133 -0.01133 2.63126 R14 2.08188 -0.00225 0.00000 -0.00711 -0.00711 2.07477 R15 2.07782 -0.00233 0.00000 -0.00870 -0.00871 2.06911 R16 2.93235 0.00126 0.00000 0.01149 0.01142 2.94377 R17 4.34998 0.00150 0.00000 0.07052 0.07052 4.42050 R18 2.07782 -0.00233 0.00000 -0.00870 -0.00870 2.06911 R19 2.08187 -0.00225 0.00000 -0.00710 -0.00710 2.07477 R20 4.34875 0.00151 0.00000 0.07093 0.07093 4.41968 R21 2.70726 -0.00386 0.00000 -0.01441 -0.01451 2.69275 R22 2.70728 -0.00386 0.00000 -0.01442 -0.01452 2.69276 R23 2.07592 -0.00048 0.00000 0.00040 0.00040 2.07632 R24 2.07311 -0.00053 0.00000 0.00221 0.00207 2.07518 R25 2.05363 0.00039 0.00000 0.00139 0.00139 2.05502 R26 2.65437 -0.00452 0.00000 0.00328 0.00301 2.65738 R27 2.05362 0.00039 0.00000 0.00139 0.00139 2.05502 A1 1.71701 0.00019 0.00000 0.01665 0.01687 1.73388 A2 2.01408 0.00021 0.00000 0.00490 0.00499 2.01907 A3 2.09302 -0.00068 0.00000 -0.01189 -0.01232 2.08070 A4 1.66299 -0.00129 0.00000 -0.02503 -0.02499 1.63800 A5 1.70104 0.00289 0.00000 0.02298 0.02286 1.72390 A6 2.09832 -0.00032 0.00000 0.00064 0.00087 2.09920 A7 1.71693 0.00019 0.00000 0.01676 0.01699 1.73391 A8 2.01413 0.00021 0.00000 0.00486 0.00496 2.01909 A9 2.09305 -0.00068 0.00000 -0.01192 -0.01236 2.08070 A10 1.66278 -0.00129 0.00000 -0.02494 -0.02490 1.63788 A11 1.70097 0.00288 0.00000 0.02304 0.02291 1.72388 A12 2.09839 -0.00032 0.00000 0.00060 0.00084 2.09922 A13 1.53718 0.00138 0.00000 0.00834 0.00784 1.54502 A14 1.87213 -0.00033 0.00000 -0.00634 -0.00633 1.86581 A15 1.81102 0.00227 0.00000 0.03086 0.03078 1.84180 A16 2.26204 -0.00235 0.00000 -0.03749 -0.03731 2.22472 A17 1.97679 0.00165 0.00000 0.02266 0.02218 1.99897 A18 1.90416 -0.00093 0.00000 -0.00069 -0.00093 1.90323 A19 1.87228 -0.00033 0.00000 -0.00644 -0.00643 1.86586 A20 1.53741 0.00138 0.00000 0.00822 0.00771 1.54511 A21 1.81096 0.00227 0.00000 0.03083 0.03076 1.84171 A22 2.26187 -0.00235 0.00000 -0.03736 -0.03718 2.22468 A23 1.90414 -0.00093 0.00000 -0.00067 -0.00090 1.90324 A24 1.97679 0.00165 0.00000 0.02265 0.02217 1.99897 A25 1.87807 0.00005 0.00000 -0.00055 -0.00058 1.87749 A26 1.92200 0.00002 0.00000 -0.00781 -0.00757 1.91442 A27 1.96753 -0.00038 0.00000 -0.00017 -0.00035 1.96718 A28 1.84418 -0.00013 0.00000 -0.00025 -0.00031 1.84387 A29 1.90953 0.00016 0.00000 -0.00216 -0.00201 1.90752 A30 1.93743 0.00029 0.00000 0.01061 0.01047 1.94791 A31 2.15136 0.00003 0.00000 0.00469 0.00449 2.15585 A32 1.96754 -0.00038 0.00000 -0.00017 -0.00035 1.96719 A33 1.92201 0.00002 0.00000 -0.00780 -0.00757 1.91444 A34 1.87805 0.00005 0.00000 -0.00055 -0.00058 1.87746 A35 1.93743 0.00029 0.00000 0.01060 0.01047 1.94790 A36 1.90953 0.00016 0.00000 -0.00216 -0.00201 1.90752 A37 1.84417 -0.00013 0.00000 -0.00025 -0.00030 1.84387 A38 2.15175 0.00003 0.00000 0.00457 0.00437 2.15612 A39 1.87035 0.00010 0.00000 -0.00280 -0.00296 1.86739 A40 1.87035 0.00010 0.00000 -0.00281 -0.00296 1.86739 A41 1.87217 0.00157 0.00000 0.00299 0.00264 1.87481 A42 1.90644 0.00050 0.00000 0.01033 0.01025 1.91670 A43 1.90566 -0.00010 0.00000 0.01099 0.01104 1.91670 A44 1.90644 0.00050 0.00000 0.01033 0.01025 1.91669 A45 1.90565 -0.00010 0.00000 0.01101 0.01106 1.91671 A46 1.96518 -0.00218 0.00000 -0.04353 -0.04350 1.92168 A47 1.06655 -0.00022 0.00000 -0.00681 -0.00691 1.05963 A48 1.81027 -0.00016 0.00000 -0.00336 -0.00334 1.80692 A49 1.81049 -0.00016 0.00000 -0.00341 -0.00340 1.80709 A50 2.10573 -0.00009 0.00000 -0.00655 -0.00676 2.09897 A51 2.06417 -0.00013 0.00000 0.00329 0.00317 2.06734 A52 2.09491 0.00001 0.00000 -0.00321 -0.00347 2.09144 A53 2.06414 -0.00013 0.00000 0.00331 0.00319 2.06733 A54 2.10574 -0.00009 0.00000 -0.00655 -0.00676 2.09898 A55 2.09493 0.00001 0.00000 -0.00322 -0.00349 2.09144 D1 -3.12626 0.00097 0.00000 0.01428 0.01394 -3.11232 D2 -0.83803 -0.00109 0.00000 -0.02407 -0.02432 -0.86234 D3 1.14282 0.00112 0.00000 0.00353 0.00342 1.14623 D4 1.12049 0.00099 0.00000 0.01159 0.01136 1.13185 D5 -2.87446 -0.00107 0.00000 -0.02676 -0.02690 -2.90137 D6 -0.89362 0.00114 0.00000 0.00084 0.00083 -0.89279 D7 -0.99947 0.00104 0.00000 0.01186 0.01173 -0.98774 D8 1.28876 -0.00102 0.00000 -0.02649 -0.02653 1.26223 D9 -3.01358 0.00119 0.00000 0.00111 0.00120 -3.01238 D10 -2.97862 -0.00070 0.00000 -0.02631 -0.02631 -3.00493 D11 -0.80443 -0.00058 0.00000 -0.01850 -0.01863 -0.82306 D12 1.19752 -0.00070 0.00000 -0.02314 -0.02320 1.17432 D13 -1.20048 -0.00109 0.00000 -0.01928 -0.01907 -1.21955 D14 0.97371 -0.00097 0.00000 -0.01147 -0.01140 0.96232 D15 2.97567 -0.00109 0.00000 -0.01610 -0.01596 2.95971 D16 0.57660 0.00144 0.00000 -0.00747 -0.00735 0.56925 D17 2.75079 0.00157 0.00000 0.00035 0.00033 2.75112 D18 -1.53044 0.00145 0.00000 -0.00429 -0.00424 -1.53468 D19 2.96625 0.00042 0.00000 0.02228 0.02199 2.98824 D20 0.02939 0.00157 0.00000 0.05818 0.05799 0.08738 D21 1.14801 -0.00142 0.00000 -0.00855 -0.00867 1.13934 D22 -1.78885 -0.00027 0.00000 0.02734 0.02733 -1.76152 D23 -0.60761 -0.00161 0.00000 0.00670 0.00658 -0.60102 D24 2.73872 -0.00045 0.00000 0.04260 0.04259 2.78131 D25 0.83762 0.00109 0.00000 0.02422 0.02446 0.86208 D26 3.12591 -0.00097 0.00000 -0.01420 -0.01386 3.11205 D27 -1.14317 -0.00112 0.00000 -0.00342 -0.00331 -1.14648 D28 2.87406 0.00107 0.00000 0.02691 0.02705 2.90111 D29 -1.12084 -0.00099 0.00000 -0.01150 -0.01127 -1.13211 D30 0.89326 -0.00114 0.00000 -0.00073 -0.00072 0.89254 D31 -1.28916 0.00102 0.00000 0.02664 0.02667 -1.26249 D32 0.99913 -0.00105 0.00000 -0.01178 -0.01165 0.98748 D33 3.01323 -0.00119 0.00000 -0.00101 -0.00110 3.01213 D34 -1.19774 0.00070 0.00000 0.02333 0.02339 -1.17435 D35 0.80422 0.00058 0.00000 0.01870 0.01882 0.82305 D36 2.97840 0.00070 0.00000 0.02651 0.02650 3.00490 D37 -2.97570 0.00109 0.00000 0.01613 0.01600 -2.95970 D38 -0.97373 0.00097 0.00000 0.01150 0.01142 -0.96231 D39 1.20044 0.00109 0.00000 0.01931 0.01910 1.21955 D40 1.53062 -0.00145 0.00000 0.00420 0.00416 1.53478 D41 -2.75060 -0.00157 0.00000 -0.00043 -0.00041 -2.75101 D42 -0.57643 -0.00144 0.00000 0.00738 0.00727 -0.56916 D43 -0.02908 -0.00158 0.00000 -0.05840 -0.05821 -0.08729 D44 -2.96599 -0.00042 0.00000 -0.02249 -0.02219 -2.98818 D45 1.78902 0.00027 0.00000 -0.02741 -0.02739 1.76163 D46 -1.14789 0.00142 0.00000 0.00851 0.00863 -1.13926 D47 -2.73883 0.00045 0.00000 -0.04253 -0.04252 -2.78134 D48 0.60745 0.00160 0.00000 -0.00661 -0.00649 0.60095 D49 0.00018 0.00000 0.00000 -0.00005 -0.00005 0.00013 D50 -1.78407 -0.00045 0.00000 0.01301 0.01297 -1.77111 D51 1.95137 0.00202 0.00000 0.03217 0.03199 1.98336 D52 1.78407 0.00045 0.00000 -0.01289 -0.01285 1.77122 D53 -0.00018 0.00000 0.00000 0.00017 0.00016 -0.00002 D54 -2.54793 0.00247 0.00000 0.01934 0.01919 -2.52874 D55 -1.95101 -0.00202 0.00000 -0.03234 -0.03216 -1.98317 D56 2.54792 -0.00247 0.00000 -0.01929 -0.01915 2.52878 D57 0.00017 0.00000 0.00000 -0.00012 -0.00012 0.00006 D58 -1.94275 0.00022 0.00000 0.01927 0.01922 -1.92353 D59 2.70195 -0.00280 0.00000 -0.01012 -0.01065 2.69130 D60 0.04853 0.00056 0.00000 0.02684 0.02686 0.07539 D61 1.94260 -0.00022 0.00000 -0.01920 -0.01915 1.92346 D62 -0.04881 -0.00056 0.00000 -0.02665 -0.02667 -0.07548 D63 -2.70187 0.00280 0.00000 0.01004 0.01056 -2.69131 D64 1.74829 0.00022 0.00000 0.02823 0.02826 1.77655 D65 -2.51153 0.00021 0.00000 0.02363 0.02374 -2.48779 D66 -0.44310 0.00048 0.00000 0.02650 0.02672 -0.41638 D67 -0.00009 0.00000 0.00000 0.00004 0.00004 -0.00004 D68 -2.16581 0.00003 0.00000 0.00233 0.00225 -2.16356 D69 2.08885 -0.00008 0.00000 -0.00224 -0.00228 2.08657 D70 -2.08905 0.00008 0.00000 0.00232 0.00237 -2.08668 D71 2.02842 0.00010 0.00000 0.00461 0.00457 2.03299 D72 -0.00011 0.00000 0.00000 0.00004 0.00004 -0.00006 D73 2.16561 -0.00003 0.00000 -0.00225 -0.00217 2.16344 D74 -0.00011 0.00000 0.00000 0.00004 0.00004 -0.00007 D75 -2.02864 -0.00010 0.00000 -0.00453 -0.00449 -2.03313 D76 0.48352 -0.00062 0.00000 -0.03256 -0.03254 0.45098 D77 -1.23216 -0.00049 0.00000 -0.02924 -0.02923 -1.26139 D78 -1.74787 -0.00022 0.00000 -0.02840 -0.02843 -1.77630 D79 0.44354 -0.00048 0.00000 -0.02666 -0.02688 0.41666 D80 2.51197 -0.00021 0.00000 -0.02380 -0.02390 2.48807 D81 -0.48375 0.00062 0.00000 0.03264 0.03262 -0.45113 D82 1.23157 0.00049 0.00000 0.02941 0.02941 1.26098 D83 0.07766 0.00100 0.00000 0.04284 0.04301 0.12067 D84 2.14199 0.00275 0.00000 0.06239 0.06245 2.20444 D85 -1.98531 0.00030 0.00000 0.02216 0.02218 -1.96314 D86 -0.07755 -0.00100 0.00000 -0.04291 -0.04308 -0.12063 D87 -2.14189 -0.00275 0.00000 -0.06246 -0.06252 -2.20441 D88 1.98542 -0.00030 0.00000 -0.02224 -0.02226 1.96316 D89 1.57180 0.00075 0.00000 0.00393 0.00390 1.57571 D90 0.47036 0.00102 0.00000 0.01204 0.01209 0.48245 D91 -0.47007 -0.00102 0.00000 -0.01214 -0.01219 -0.48226 D92 -1.57151 -0.00075 0.00000 -0.00404 -0.00400 -1.57551 D93 -2.59072 -0.00014 0.00000 -0.00411 -0.00415 -2.59487 D94 2.59102 0.00014 0.00000 0.00399 0.00404 2.59506 D95 0.00009 0.00000 0.00000 -0.00005 -0.00005 0.00004 D96 2.93825 -0.00116 0.00000 -0.03613 -0.03629 2.90196 D97 -2.93814 0.00116 0.00000 0.03605 0.03622 -2.90192 D98 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 Item Value Threshold Converged? Maximum Force 0.005589 0.000450 NO RMS Force 0.001381 0.000300 NO Maximum Displacement 0.115824 0.001800 NO RMS Displacement 0.027025 0.001200 NO Predicted change in Energy=-1.615063D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.167903 1.363627 0.114446 2 6 0 -1.168433 -1.363517 0.113450 3 1 0 -1.061315 -2.441939 0.013304 4 1 0 -1.060419 2.442093 0.015158 5 6 0 0.730704 -0.693901 -1.002695 6 1 0 0.452861 -1.348492 -1.810924 7 6 0 0.730807 0.694365 -1.002263 8 1 0 0.453067 1.349467 -1.810115 9 6 0 -0.719784 -0.779415 1.436645 10 1 0 -1.409414 -1.142333 2.210035 11 1 0 0.262385 -1.182875 1.703910 12 6 0 -0.719515 0.778363 1.437222 13 1 0 0.262776 1.181277 1.704861 14 1 0 -1.409071 1.140944 2.210837 15 8 0 1.796811 1.148457 -0.230113 16 8 0 1.796595 -1.148627 -0.230769 17 6 0 2.414437 -0.000304 0.343775 18 1 0 3.488594 -0.000339 0.112639 19 1 0 2.262356 -0.000593 1.431333 20 6 0 -2.111462 -0.702588 -0.658528 21 1 0 -2.678774 -1.243153 -1.412539 22 6 0 -2.111207 0.703638 -0.658000 23 1 0 -2.678325 1.244976 -1.411603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.727144 0.000000 3 H 3.808402 1.088347 0.000000 4 H 1.088347 3.808411 4.884033 0.000000 5 C 3.014321 2.302365 2.701708 3.752147 0.000000 6 H 3.699935 2.516353 2.610778 4.471368 1.076531 7 C 2.302184 3.014433 3.752264 2.701516 1.388266 8 H 2.516282 3.699951 4.471350 2.610765 2.214579 9 C 2.557665 1.514367 2.215069 3.537622 2.839297 10 H 3.275615 2.121948 2.576000 4.217510 3.886236 11 H 3.325176 2.146959 2.489091 4.212136 2.790005 12 C 1.514372 2.557646 3.537615 2.215058 3.197483 13 H 2.146978 3.325196 4.212159 2.489096 3.326576 14 H 2.121934 3.275555 4.217480 2.575957 4.274585 15 O 2.992415 3.901373 4.595550 3.146016 2.264453 16 O 3.901133 2.992667 3.146407 4.595246 1.392398 17 C 3.840060 3.840359 4.260475 4.260038 2.264734 18 H 4.852151 4.852438 5.164586 5.164155 3.054661 19 H 3.919434 3.919782 4.360937 4.360402 2.958230 20 C 2.399383 1.386390 2.139978 3.383425 2.862941 21 H 3.377828 2.150409 2.467041 4.270648 3.477670 22 C 1.386391 2.399393 3.383428 2.139982 3.185654 23 H 2.150414 3.377839 4.270647 2.467054 3.943086 6 7 8 9 10 6 H 0.000000 7 C 2.214599 0.000000 8 H 2.697959 1.076532 0.000000 9 C 3.499378 3.197579 4.055757 0.000000 10 H 4.436066 4.274677 5.083257 1.097922 0.000000 11 H 3.523885 3.326684 4.335607 1.094928 1.747203 12 C 4.055667 2.839292 3.499472 1.557778 2.182263 13 H 4.335506 2.790100 3.524138 2.209452 2.906989 14 H 5.083173 3.886197 4.436112 2.182262 2.283277 15 O 3.246523 1.392400 2.083856 3.581622 4.634859 16 O 2.083856 2.264449 3.246518 3.041176 4.029399 17 C 3.210626 2.264729 3.210623 3.409504 4.405564 18 H 3.838396 3.054670 3.838409 4.480000 5.449193 19 H 3.950105 2.958209 3.950085 3.082167 3.923245 20 C 2.884608 3.185612 3.480501 2.516429 2.985782 21 H 3.158631 3.943038 4.085116 3.488631 3.839854 22 C 3.480649 2.862804 2.884435 2.919425 3.482204 23 H 4.085323 3.477487 3.158377 4.005815 4.519473 11 12 13 14 15 11 H 0.000000 12 C 2.209459 0.000000 13 H 2.364153 1.094928 0.000000 14 H 2.907039 1.097921 1.747201 0.000000 15 O 3.395588 3.041196 2.469507 4.029389 0.000000 16 O 2.469404 3.581382 3.395249 4.634638 2.297084 17 C 2.807093 3.409341 2.806837 4.405404 1.424943 18 H 3.786682 4.479853 3.786462 5.449045 2.073486 19 H 2.339225 3.081942 2.338794 3.923023 2.073029 20 C 3.383332 2.919401 3.843379 3.482128 4.345630 21 H 4.285593 4.005791 4.924303 4.519394 5.210450 22 C 3.843370 2.516415 3.383349 2.985709 3.956457 23 H 4.924293 3.488620 4.285613 3.839779 4.629479 16 17 18 19 20 16 O 0.000000 17 C 1.424948 0.000000 18 H 2.073488 1.098743 0.000000 19 H 2.073040 1.098139 1.800726 0.000000 20 C 3.956619 4.688451 5.696356 4.898020 0.000000 21 H 4.629735 5.529025 6.473576 5.834924 1.087468 22 C 4.345611 4.688342 5.696248 4.897888 1.406227 23 H 5.210433 5.528861 6.473408 5.834729 2.163669 21 22 23 21 H 0.000000 22 C 2.163668 0.000000 23 H 2.488130 1.087468 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.181532 1.363580 0.082982 2 6 0 -1.181876 -1.363564 0.082396 3 1 0 -1.072096 -2.441995 -0.014727 4 1 0 -1.071533 2.442038 -0.013610 5 6 0 0.745952 -0.694002 -0.983460 6 1 0 0.489525 -1.348735 -1.798623 7 6 0 0.745963 0.694264 -0.983242 8 1 0 0.489552 1.349224 -1.798228 9 6 0 -0.768258 -0.779230 1.416855 10 1 0 -1.477992 -1.142072 2.171874 11 1 0 0.206556 -1.182589 1.709951 12 6 0 -0.768095 0.778548 1.417197 13 1 0 0.206785 1.181564 1.710544 14 1 0 -1.477803 1.141205 2.172330 15 8 0 1.791239 1.148541 -0.183361 16 8 0 1.791175 -1.148543 -0.183665 17 6 0 2.393607 -0.000093 0.406770 18 1 0 3.473478 -0.000097 0.203997 19 1 0 2.212943 -0.000224 1.489945 20 6 0 -2.104290 -0.702813 -0.714247 21 1 0 -2.651521 -1.243529 -1.482851 22 6 0 -2.104131 0.703414 -0.713932 23 1 0 -2.651241 1.244600 -1.482291 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9111494 1.0259171 0.9602471 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 652.3286499732 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 9.65D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\tyl214\TS lab\Exercise 2\TS_J_631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.000066 0.005014 -0.000019 Ang= 0.57 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.506453421 A.U. after 13 cycles NFock= 13 Conv=0.24D-08 -V/T= 2.0093 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 0.000902736 0.000063450 -0.000510188 2 6 0.000903046 -0.000061727 -0.000512208 3 1 -0.000276095 -0.000079677 0.000316971 4 1 -0.000275540 0.000079323 0.000315487 5 6 -0.000467822 -0.001292047 0.001048642 6 1 0.000249878 0.000350317 -0.000514925 7 6 -0.000469026 0.001292026 0.001050345 8 1 0.000250814 -0.000349369 -0.000515374 9 6 -0.000443192 0.000046202 0.000430548 10 1 0.000001511 0.000010829 0.000039454 11 1 -0.000206075 -0.000215932 -0.000412008 12 6 -0.000442737 -0.000047118 0.000432227 13 1 -0.000207448 0.000218344 -0.000413091 14 1 0.000002056 -0.000011116 0.000039687 15 8 0.001307432 -0.000043893 -0.000324191 16 8 0.001305940 0.000043571 -0.000323682 17 6 0.000119498 0.000000182 -0.000633562 18 1 0.000045837 -0.000000195 0.000213373 19 1 0.000227650 -0.000001907 0.000345396 20 6 -0.001263251 0.000220209 0.000014915 21 1 0.000000983 0.000008692 -0.000050975 22 6 -0.001267046 -0.000221404 0.000014080 23 1 0.000000851 -0.000008760 -0.000050921 ------------------------------------------------------------------- Cartesian Forces: Max 0.001307432 RMS 0.000514529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000959407 RMS 0.000238931 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.04115 0.00050 0.00053 0.00207 0.00372 Eigenvalues --- 0.00743 0.01372 0.01417 0.01480 0.01525 Eigenvalues --- 0.01766 0.01954 0.02286 0.02329 0.02499 Eigenvalues --- 0.02857 0.03064 0.03279 0.03283 0.03656 Eigenvalues --- 0.04036 0.04247 0.04686 0.04973 0.05224 Eigenvalues --- 0.05235 0.05356 0.05419 0.06136 0.06359 Eigenvalues --- 0.08160 0.08287 0.08770 0.09301 0.11109 Eigenvalues --- 0.11644 0.12039 0.12654 0.15404 0.16187 Eigenvalues --- 0.16865 0.18772 0.22901 0.23766 0.25390 Eigenvalues --- 0.25895 0.27431 0.28195 0.29664 0.30200 Eigenvalues --- 0.30799 0.31878 0.33144 0.33759 0.34975 Eigenvalues --- 0.34996 0.35867 0.35956 0.38579 0.38710 Eigenvalues --- 0.40516 0.40817 0.43029 Eigenvectors required to have negative eigenvalues: R2 R6 D54 D56 D59 1 0.55857 0.55843 -0.17881 0.17878 0.14482 D63 R10 D50 D52 D48 1 -0.14481 -0.13277 0.11102 -0.11102 -0.10568 RFO step: Lambda0=2.208550544D-06 Lambda=-2.06654741D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00854684 RMS(Int)= 0.00008965 Iteration 2 RMS(Cart)= 0.00008201 RMS(Int)= 0.00005150 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005150 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05668 0.00002 0.00000 0.00010 0.00010 2.05678 R2 4.35050 0.00063 0.00000 0.02189 0.02192 4.37241 R3 2.86175 0.00008 0.00000 0.00074 0.00070 2.86245 R4 2.61990 0.00096 0.00000 0.00047 0.00047 2.62037 R5 2.05668 0.00002 0.00000 0.00010 0.00010 2.05678 R6 4.35084 0.00063 0.00000 0.02157 0.02160 4.37244 R7 2.86174 0.00008 0.00000 0.00075 0.00071 2.86245 R8 2.61990 0.00096 0.00000 0.00048 0.00048 2.62038 R9 2.03435 0.00011 0.00000 0.00053 0.00053 2.03487 R10 2.62344 0.00083 0.00000 0.00190 0.00198 2.62542 R11 2.63125 0.00051 0.00000 0.00096 0.00104 2.63229 R12 2.03435 0.00011 0.00000 0.00052 0.00052 2.03487 R13 2.63126 0.00052 0.00000 0.00095 0.00102 2.63228 R14 2.07477 0.00002 0.00000 0.00013 0.00013 2.07490 R15 2.06911 0.00016 0.00000 -0.00016 -0.00022 2.06889 R16 2.94377 -0.00003 0.00000 0.00035 0.00030 2.94407 R17 4.42050 0.00049 0.00000 -0.01087 -0.01088 4.40961 R18 2.06911 0.00016 0.00000 -0.00016 -0.00022 2.06889 R19 2.07477 0.00002 0.00000 0.00013 0.00013 2.07490 R20 4.41968 0.00049 0.00000 -0.01018 -0.01019 4.40949 R21 2.69275 -0.00014 0.00000 0.00077 0.00074 2.69349 R22 2.69276 -0.00014 0.00000 0.00076 0.00073 2.69349 R23 2.07632 0.00000 0.00000 -0.00097 -0.00097 2.07536 R24 2.07518 0.00025 0.00000 0.00181 0.00186 2.07704 R25 2.05502 0.00003 0.00000 0.00010 0.00010 2.05511 R26 2.65738 -0.00007 0.00000 0.00182 0.00183 2.65921 R27 2.05502 0.00003 0.00000 0.00010 0.00010 2.05511 A1 1.73388 0.00002 0.00000 0.00594 0.00594 1.73982 A2 2.01907 0.00000 0.00000 -0.00183 -0.00181 2.01725 A3 2.08070 -0.00004 0.00000 -0.00055 -0.00058 2.08012 A4 1.63800 -0.00025 0.00000 -0.00361 -0.00364 1.63436 A5 1.72390 0.00057 0.00000 0.00443 0.00445 1.72835 A6 2.09920 -0.00011 0.00000 -0.00062 -0.00062 2.09857 A7 1.73391 0.00002 0.00000 0.00594 0.00594 1.73985 A8 2.01909 0.00000 0.00000 -0.00185 -0.00184 2.01725 A9 2.08070 -0.00004 0.00000 -0.00054 -0.00058 2.08012 A10 1.63788 -0.00025 0.00000 -0.00351 -0.00354 1.63434 A11 1.72388 0.00057 0.00000 0.00446 0.00448 1.72836 A12 2.09922 -0.00011 0.00000 -0.00065 -0.00065 2.09857 A13 1.54502 0.00013 0.00000 -0.00027 -0.00031 1.54471 A14 1.86581 -0.00010 0.00000 -0.00133 -0.00133 1.86447 A15 1.84180 0.00052 0.00000 0.01911 0.01916 1.86096 A16 2.22472 -0.00023 0.00000 -0.00770 -0.00770 2.21702 A17 1.99897 0.00010 0.00000 -0.00074 -0.00080 1.99817 A18 1.90323 -0.00016 0.00000 -0.00082 -0.00094 1.90229 A19 1.86586 -0.00010 0.00000 -0.00138 -0.00138 1.86447 A20 1.54511 0.00013 0.00000 -0.00037 -0.00041 1.54470 A21 1.84171 0.00052 0.00000 0.01916 0.01920 1.86092 A22 2.22468 -0.00023 0.00000 -0.00765 -0.00765 2.21703 A23 1.90324 -0.00016 0.00000 -0.00082 -0.00094 1.90230 A24 1.99897 0.00010 0.00000 -0.00073 -0.00078 1.99818 A25 1.87749 -0.00004 0.00000 0.00162 0.00164 1.87912 A26 1.91442 0.00000 0.00000 -0.00498 -0.00501 1.90942 A27 1.96718 0.00007 0.00000 0.00045 0.00047 1.96764 A28 1.84387 0.00003 0.00000 0.00029 0.00031 1.84418 A29 1.90752 0.00000 0.00000 0.00000 -0.00002 1.90750 A30 1.94791 -0.00006 0.00000 0.00262 0.00262 1.95053 A31 2.15585 0.00020 0.00000 -0.00261 -0.00264 2.15321 A32 1.96719 0.00007 0.00000 0.00044 0.00045 1.96765 A33 1.91444 0.00000 0.00000 -0.00500 -0.00503 1.90941 A34 1.87746 -0.00004 0.00000 0.00164 0.00166 1.87912 A35 1.94790 -0.00006 0.00000 0.00263 0.00263 1.95053 A36 1.90752 0.00000 0.00000 0.00000 -0.00002 1.90750 A37 1.84387 0.00003 0.00000 0.00029 0.00031 1.84418 A38 2.15612 0.00020 0.00000 -0.00285 -0.00288 2.15324 A39 1.86739 -0.00004 0.00000 -0.00129 -0.00155 1.86584 A40 1.86739 -0.00004 0.00000 -0.00129 -0.00155 1.86584 A41 1.87481 0.00037 0.00000 -0.00174 -0.00201 1.87280 A42 1.91670 -0.00005 0.00000 -0.00022 -0.00018 1.91652 A43 1.91670 -0.00022 0.00000 0.00260 0.00273 1.91943 A44 1.91669 -0.00005 0.00000 -0.00021 -0.00017 1.91652 A45 1.91671 -0.00022 0.00000 0.00259 0.00272 1.91944 A46 1.92168 0.00017 0.00000 -0.00296 -0.00304 1.91864 A47 1.05963 -0.00017 0.00000 0.00550 0.00549 1.06512 A48 1.80692 0.00013 0.00000 0.01629 0.01623 1.82316 A49 1.80709 0.00013 0.00000 0.01616 0.01610 1.82318 A50 2.09897 0.00007 0.00000 0.00010 0.00011 2.09908 A51 2.06734 -0.00010 0.00000 0.00021 0.00021 2.06755 A52 2.09144 0.00001 0.00000 -0.00059 -0.00058 2.09086 A53 2.06733 -0.00010 0.00000 0.00023 0.00022 2.06755 A54 2.09898 0.00007 0.00000 0.00010 0.00010 2.09908 A55 2.09144 0.00001 0.00000 -0.00059 -0.00058 2.09086 D1 -3.11232 -0.00001 0.00000 -0.00049 -0.00052 -3.11283 D2 -0.86234 -0.00022 0.00000 -0.00909 -0.00911 -0.87145 D3 1.14623 -0.00002 0.00000 -0.00801 -0.00801 1.13823 D4 1.13185 0.00004 0.00000 0.00122 0.00121 1.13306 D5 -2.90137 -0.00017 0.00000 -0.00737 -0.00738 -2.90875 D6 -0.89279 0.00003 0.00000 -0.00629 -0.00628 -0.89907 D7 -0.98774 0.00011 0.00000 0.00189 0.00190 -0.98585 D8 1.26223 -0.00010 0.00000 -0.00670 -0.00670 1.25553 D9 -3.01238 0.00010 0.00000 -0.00562 -0.00559 -3.01797 D10 -3.00493 -0.00010 0.00000 -0.00759 -0.00759 -3.01252 D11 -0.82306 -0.00013 0.00000 -0.00764 -0.00765 -0.83071 D12 1.17432 -0.00012 0.00000 -0.00896 -0.00896 1.16536 D13 -1.21955 -0.00021 0.00000 -0.00306 -0.00308 -1.22263 D14 0.96232 -0.00024 0.00000 -0.00311 -0.00314 0.95918 D15 2.95971 -0.00023 0.00000 -0.00443 -0.00445 2.95526 D16 0.56925 0.00027 0.00000 -0.00019 -0.00020 0.56905 D17 2.75112 0.00024 0.00000 -0.00024 -0.00026 2.75086 D18 -1.53468 0.00026 0.00000 -0.00157 -0.00157 -1.53625 D19 2.98824 0.00014 0.00000 0.00823 0.00822 2.99646 D20 0.08738 0.00024 0.00000 0.00951 0.00951 0.09689 D21 1.13934 -0.00022 0.00000 -0.00144 -0.00145 1.13789 D22 -1.76152 -0.00012 0.00000 -0.00015 -0.00016 -1.76168 D23 -0.60102 -0.00024 0.00000 0.00026 0.00027 -0.60075 D24 2.78131 -0.00014 0.00000 0.00155 0.00156 2.78286 D25 0.86208 0.00022 0.00000 0.00930 0.00932 0.87140 D26 3.11205 0.00001 0.00000 0.00070 0.00072 3.11277 D27 -1.14648 0.00003 0.00000 0.00821 0.00821 -1.13827 D28 2.90111 0.00017 0.00000 0.00757 0.00759 2.90869 D29 -1.13211 -0.00004 0.00000 -0.00102 -0.00101 -1.13312 D30 0.89254 -0.00003 0.00000 0.00649 0.00647 0.89902 D31 -1.26249 0.00010 0.00000 0.00690 0.00690 -1.25559 D32 0.98748 -0.00011 0.00000 -0.00170 -0.00170 0.98578 D33 3.01213 -0.00010 0.00000 0.00581 0.00579 3.01792 D34 -1.17435 0.00012 0.00000 0.00902 0.00902 -1.16533 D35 0.82305 0.00013 0.00000 0.00769 0.00770 0.83075 D36 3.00490 0.00010 0.00000 0.00765 0.00765 3.01255 D37 -2.95970 0.00023 0.00000 0.00445 0.00446 -2.95524 D38 -0.96231 0.00024 0.00000 0.00312 0.00314 -0.95916 D39 1.21955 0.00021 0.00000 0.00308 0.00310 1.22264 D40 1.53478 -0.00026 0.00000 0.00149 0.00149 1.53627 D41 -2.75101 -0.00025 0.00000 0.00016 0.00017 -2.75084 D42 -0.56916 -0.00028 0.00000 0.00012 0.00013 -0.56903 D43 -0.08729 -0.00024 0.00000 -0.00962 -0.00962 -0.09691 D44 -2.98818 -0.00014 0.00000 -0.00829 -0.00828 -2.99646 D45 1.76163 0.00012 0.00000 0.00006 0.00007 1.76170 D46 -1.13926 0.00022 0.00000 0.00140 0.00141 -1.13785 D47 -2.78134 0.00014 0.00000 -0.00151 -0.00152 -2.78287 D48 0.60095 0.00024 0.00000 -0.00017 -0.00018 0.60077 D49 0.00013 0.00000 0.00000 -0.00010 -0.00010 0.00003 D50 -1.77111 0.00001 0.00000 0.00512 0.00514 -1.76597 D51 1.98336 0.00048 0.00000 0.02108 0.02110 2.00446 D52 1.77122 -0.00001 0.00000 -0.00517 -0.00519 1.76604 D53 -0.00002 0.00000 0.00000 0.00005 0.00005 0.00003 D54 -2.52874 0.00047 0.00000 0.01601 0.01601 -2.51272 D55 -1.98317 -0.00048 0.00000 -0.02126 -0.02127 -2.00444 D56 2.52878 -0.00047 0.00000 -0.01603 -0.01604 2.51274 D57 0.00006 0.00000 0.00000 -0.00008 -0.00008 -0.00002 D58 -1.92353 0.00005 0.00000 0.01804 0.01799 -1.90555 D59 2.69130 -0.00039 0.00000 0.00930 0.00927 2.70056 D60 0.07539 0.00013 0.00000 0.02580 0.02581 0.10120 D61 1.92346 -0.00005 0.00000 -0.01795 -0.01790 1.90556 D62 -0.07548 -0.00013 0.00000 -0.02568 -0.02569 -0.10117 D63 -2.69131 0.00039 0.00000 -0.00931 -0.00927 -2.70058 D64 1.77655 0.00016 0.00000 0.00612 0.00607 1.78262 D65 -2.48779 0.00013 0.00000 0.00575 0.00572 -2.48207 D66 -0.41638 0.00011 0.00000 0.00733 0.00729 -0.40908 D67 -0.00004 0.00000 0.00000 0.00003 0.00003 -0.00001 D68 -2.16356 -0.00001 0.00000 0.00429 0.00432 -2.15924 D69 2.08657 0.00000 0.00000 0.00238 0.00240 2.08897 D70 -2.08668 0.00000 0.00000 -0.00229 -0.00232 -2.08899 D71 2.03299 0.00000 0.00000 0.00196 0.00197 2.03497 D72 -0.00006 0.00000 0.00000 0.00005 0.00005 -0.00001 D73 2.16344 0.00001 0.00000 -0.00419 -0.00422 2.15922 D74 -0.00007 0.00000 0.00000 0.00006 0.00007 -0.00001 D75 -2.03313 0.00000 0.00000 -0.00184 -0.00186 -2.03499 D76 0.45098 -0.00014 0.00000 -0.00782 -0.00778 0.44320 D77 -1.26139 -0.00019 0.00000 -0.01876 -0.01880 -1.28019 D78 -1.77630 -0.00016 0.00000 -0.00633 -0.00628 -1.78258 D79 0.41666 -0.00011 0.00000 -0.00758 -0.00754 0.40912 D80 2.48807 -0.00013 0.00000 -0.00599 -0.00596 2.48211 D81 -0.45113 0.00014 0.00000 0.00795 0.00791 -0.44322 D82 1.26098 0.00019 0.00000 0.01912 0.01915 1.28013 D83 0.12067 0.00024 0.00000 0.04116 0.04119 0.16185 D84 2.20444 0.00037 0.00000 0.03976 0.03969 2.24414 D85 -1.96314 0.00041 0.00000 0.03761 0.03756 -1.92558 D86 -0.12063 -0.00024 0.00000 -0.04121 -0.04123 -0.16187 D87 -2.20441 -0.00037 0.00000 -0.03980 -0.03974 -2.24415 D88 1.96316 -0.00041 0.00000 -0.03765 -0.03760 1.92556 D89 1.57571 0.00002 0.00000 0.00563 0.00565 1.58136 D90 0.48245 0.00016 0.00000 -0.00483 -0.00500 0.47745 D91 -0.48226 -0.00016 0.00000 0.00465 0.00482 -0.47743 D92 -1.57551 -0.00002 0.00000 -0.00582 -0.00583 -1.58134 D93 -2.59487 -0.00007 0.00000 0.00514 0.00524 -2.58963 D94 2.59506 0.00007 0.00000 -0.00532 -0.00542 2.58964 D95 0.00004 0.00000 0.00000 -0.00005 -0.00005 -0.00001 D96 2.90196 -0.00009 0.00000 -0.00124 -0.00124 2.90072 D97 -2.90192 0.00009 0.00000 0.00118 0.00119 -2.90074 D98 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000959 0.000450 NO RMS Force 0.000239 0.000300 YES Maximum Displacement 0.042510 0.001800 NO RMS Displacement 0.008534 0.001200 NO Predicted change in Energy=-1.041547D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.173854 1.364520 0.115670 2 6 0 -1.174221 -1.364355 0.114661 3 1 0 -1.073196 -2.443865 0.019455 4 1 0 -1.072520 2.444071 0.021254 5 6 0 0.738667 -0.694409 -1.001436 6 1 0 0.457519 -1.342524 -1.814099 7 6 0 0.738831 0.694906 -1.000951 8 1 0 0.457811 1.343664 -1.813144 9 6 0 -0.723710 -0.779436 1.437292 10 1 0 -1.410462 -1.142388 2.213322 11 1 0 0.258846 -1.185472 1.698687 12 6 0 -0.723510 0.778500 1.437870 13 1 0 0.259148 1.184093 1.699575 14 1 0 -1.410180 1.141050 2.214160 15 8 0 1.819306 1.147870 -0.247504 16 8 0 1.819057 -1.148144 -0.248322 17 6 0 2.424103 -0.000413 0.341772 18 1 0 3.502674 -0.000455 0.134898 19 1 0 2.250787 -0.000779 1.427143 20 6 0 -2.118577 -0.703100 -0.655872 21 1 0 -2.686356 -1.243170 -1.409960 22 6 0 -2.118381 0.704094 -0.655357 23 1 0 -2.686009 1.244876 -1.409049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.728876 0.000000 3 H 3.810930 1.088399 0.000000 4 H 1.088399 3.810928 4.887936 0.000000 5 C 3.024045 2.313794 2.717657 3.765149 0.000000 6 H 3.703171 2.526493 2.630201 4.477482 1.076809 7 C 2.313782 3.024056 3.765176 2.717622 1.389315 8 H 2.526477 3.703151 4.477474 2.630175 2.211671 9 C 2.558489 1.514743 2.214210 3.538054 2.844850 10 H 3.277303 2.123549 2.573061 4.216877 3.892828 11 H 3.325813 2.143553 2.485499 4.214249 2.786044 12 C 1.514742 2.558486 3.538053 2.214212 3.202755 13 H 2.143549 3.325821 4.214264 2.485487 3.324781 14 H 2.123547 3.277290 4.216860 2.573075 4.280948 15 O 3.022886 3.924748 4.619350 3.180413 2.264991 16 O 3.924728 3.022949 3.180523 4.619296 1.392946 17 C 3.854797 3.854848 4.278486 4.278388 2.264185 18 H 4.871698 4.871753 5.188657 5.188547 3.067990 19 H 3.913077 3.913136 4.358798 4.358690 2.943744 20 C 2.400590 1.386646 2.139895 3.384881 2.878078 21 H 3.378647 2.150745 2.467221 4.271836 3.492680 22 C 1.386642 2.400593 3.384882 2.139894 3.199735 23 H 2.150743 3.378650 4.271838 2.467221 3.956688 6 7 8 9 10 6 H 0.000000 7 C 2.211666 0.000000 8 H 2.686188 1.076808 0.000000 9 C 3.504842 3.202770 4.058187 0.000000 10 H 4.444044 4.280965 5.087566 1.097991 0.000000 11 H 3.521903 3.324794 4.332329 1.094810 1.747368 12 C 4.058186 2.844868 3.504856 1.557936 2.182439 13 H 4.332326 2.786079 3.521948 2.211390 2.909304 14 H 5.087565 3.892843 4.444054 2.182437 2.283438 15 O 3.242028 1.392941 2.084042 3.608321 4.661797 16 O 2.084041 2.264988 3.242031 3.072932 4.060729 17 C 3.211930 2.264181 3.211932 3.422830 4.417091 18 H 3.856515 3.067981 3.856516 4.490586 5.455526 19 H 3.939764 2.943744 3.939765 3.074743 3.914856 20 C 2.895968 3.199731 3.488022 2.516509 2.987754 21 H 3.171301 3.956682 4.091461 3.489108 3.842686 22 C 3.488064 2.878051 2.895908 2.919786 3.484245 23 H 4.091513 3.492641 3.171223 4.006259 4.521904 11 12 13 14 15 11 H 0.000000 12 C 2.211388 0.000000 13 H 2.369565 1.094811 0.000000 14 H 2.909307 1.097991 1.747371 0.000000 15 O 3.415726 3.072919 2.495300 4.060717 0.000000 16 O 2.495296 3.608303 3.415692 4.661781 2.296014 17 C 2.816722 3.422806 2.816685 4.417069 1.425335 18 H 3.791058 4.490561 3.791019 5.455502 2.073309 19 H 2.333467 3.074709 2.333403 3.914825 2.076057 20 C 3.380646 2.919778 3.842291 3.484221 4.370329 21 H 4.282666 4.006251 4.923089 4.521877 5.231574 22 C 3.842290 2.516506 3.380643 2.987743 3.983549 23 H 4.923087 3.489105 4.282661 3.842676 4.653650 16 17 18 19 20 16 O 0.000000 17 C 1.425334 0.000000 18 H 2.073309 1.098231 0.000000 19 H 2.076059 1.099122 1.799199 0.000000 20 C 3.983607 4.703722 5.719921 4.891171 0.000000 21 H 4.653728 5.543447 6.498847 5.828214 1.087519 22 C 4.370341 4.703696 5.719891 4.891143 1.407194 23 H 5.231582 5.543407 6.498801 5.828173 2.164224 21 22 23 21 H 0.000000 22 C 2.164222 0.000000 23 H 2.488046 1.087519 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.191409 1.364439 0.079828 2 6 0 -1.191460 -1.364437 0.079738 3 1 0 -1.087364 -2.443967 -0.011861 4 1 0 -1.087255 2.443969 -0.011706 5 6 0 0.755670 -0.694647 -0.975586 6 1 0 0.500409 -1.343069 -1.796506 7 6 0 0.755673 0.694668 -0.975569 8 1 0 0.500390 1.343119 -1.796457 9 6 0 -0.783028 -0.779020 1.415745 10 1 0 -1.493921 -1.141789 2.169811 11 1 0 0.190820 -1.184855 1.708195 12 6 0 -0.783008 0.778916 1.415798 13 1 0 0.190847 1.184710 1.708284 14 1 0 -1.493903 1.141649 2.169879 15 8 0 1.811755 1.148010 -0.188512 16 8 0 1.811771 -1.148004 -0.188555 17 6 0 2.397749 -0.000005 0.419972 18 1 0 3.482318 0.000007 0.247282 19 1 0 2.190224 -0.000024 1.499324 20 6 0 -2.111066 -0.703550 -0.720475 21 1 0 -2.654677 -1.243939 -1.491943 22 6 0 -2.111032 0.703644 -0.720434 23 1 0 -2.654618 1.244106 -1.491869 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9107356 1.0157659 0.9512555 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.9503777434 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.00D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\tyl214\TS lab\Exercise 2\TS_J_631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000090 0.001968 -0.000021 Ang= 0.23 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.506561879 A.U. after 10 cycles NFock= 10 Conv=0.90D-08 -V/T= 2.0093 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 -0.000351913 -0.000044819 -0.000031977 2 6 -0.000353287 0.000046167 -0.000031040 3 1 0.000034102 0.000005220 0.000006973 4 1 0.000033479 -0.000005127 0.000007607 5 6 0.000274777 0.000223511 0.000034914 6 1 -0.000049808 -0.000005353 0.000042836 7 6 0.000271430 -0.000223447 0.000038387 8 1 -0.000049182 0.000005344 0.000042311 9 6 0.000004397 0.000013406 0.000025361 10 1 -0.000021483 0.000002949 -0.000049972 11 1 0.000011793 0.000091395 0.000072900 12 6 0.000005164 -0.000013141 0.000025465 13 1 0.000010813 -0.000091922 0.000073193 14 1 -0.000021058 -0.000002426 -0.000050083 15 8 0.000156487 -0.000146967 0.000239075 16 8 0.000153804 0.000147108 0.000240409 17 6 0.000100642 -0.000000082 -0.000602240 18 1 -0.000076574 -0.000000203 -0.000028716 19 1 -0.000194044 -0.000000066 -0.000128232 20 6 0.000043698 -0.000055120 0.000017007 21 1 -0.000011905 -0.000006498 0.000019186 22 6 0.000040512 0.000053794 0.000017560 23 1 -0.000011844 0.000006279 0.000019075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000602240 RMS 0.000132097 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000315614 RMS 0.000060701 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.04192 0.00053 0.00119 0.00207 0.00372 Eigenvalues --- 0.00724 0.01372 0.01394 0.01480 0.01502 Eigenvalues --- 0.01802 0.01954 0.02286 0.02339 0.02498 Eigenvalues --- 0.02857 0.03064 0.03273 0.03283 0.03656 Eigenvalues --- 0.04013 0.04246 0.04684 0.04968 0.05223 Eigenvalues --- 0.05225 0.05354 0.05432 0.06128 0.06358 Eigenvalues --- 0.08154 0.08267 0.08767 0.09272 0.11103 Eigenvalues --- 0.11643 0.12034 0.12651 0.15397 0.16180 Eigenvalues --- 0.16857 0.18759 0.22850 0.23763 0.25383 Eigenvalues --- 0.25878 0.27428 0.28166 0.29660 0.30200 Eigenvalues --- 0.30797 0.31874 0.33137 0.33754 0.34975 Eigenvalues --- 0.34995 0.35867 0.35956 0.38579 0.38710 Eigenvalues --- 0.40513 0.40810 0.43030 Eigenvectors required to have negative eigenvalues: R2 R6 D54 D56 D59 1 0.56317 0.56292 -0.17262 0.17260 0.14686 D63 R10 D52 D50 D23 1 -0.14685 -0.13307 -0.11269 0.11267 0.10557 RFO step: Lambda0=2.232467306D-06 Lambda=-7.28487337D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00192555 RMS(Int)= 0.00000349 Iteration 2 RMS(Cart)= 0.00000294 RMS(Int)= 0.00000192 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000192 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05678 0.00000 0.00000 0.00002 0.00002 2.05679 R2 4.37241 0.00023 0.00000 -0.00251 -0.00251 4.36991 R3 2.86245 -0.00003 0.00000 0.00029 0.00029 2.86274 R4 2.62037 -0.00007 0.00000 0.00039 0.00039 2.62076 R5 2.05678 0.00000 0.00000 0.00002 0.00002 2.05679 R6 4.37244 0.00023 0.00000 -0.00242 -0.00242 4.37001 R7 2.86245 -0.00003 0.00000 0.00029 0.00029 2.86274 R8 2.62038 -0.00007 0.00000 0.00038 0.00038 2.62076 R9 2.03487 -0.00002 0.00000 0.00003 0.00003 2.03491 R10 2.62542 -0.00014 0.00000 0.00065 0.00065 2.62608 R11 2.63229 0.00000 0.00000 -0.00013 -0.00013 2.63216 R12 2.03487 -0.00002 0.00000 0.00003 0.00003 2.03491 R13 2.63228 0.00000 0.00000 -0.00012 -0.00012 2.63216 R14 2.07490 -0.00002 0.00000 -0.00009 -0.00009 2.07482 R15 2.06889 0.00001 0.00000 0.00003 0.00003 2.06892 R16 2.94407 -0.00013 0.00000 -0.00040 -0.00041 2.94367 R17 4.40961 0.00002 0.00000 0.01330 0.01330 4.42292 R18 2.06889 0.00001 0.00000 0.00003 0.00002 2.06892 R19 2.07490 -0.00002 0.00000 -0.00009 -0.00009 2.07482 R20 4.40949 0.00002 0.00000 0.01344 0.01344 4.42293 R21 2.69349 -0.00032 0.00000 -0.00107 -0.00107 2.69242 R22 2.69349 -0.00032 0.00000 -0.00107 -0.00107 2.69242 R23 2.07536 -0.00007 0.00000 -0.00013 -0.00013 2.07523 R24 2.07704 0.00005 0.00000 -0.00022 -0.00022 2.07682 R25 2.05511 0.00000 0.00000 -0.00002 -0.00002 2.05510 R26 2.65921 0.00001 0.00000 -0.00052 -0.00052 2.65869 R27 2.05511 0.00000 0.00000 -0.00002 -0.00002 2.05510 A1 1.73982 -0.00002 0.00000 0.00043 0.00043 1.74025 A2 2.01725 -0.00001 0.00000 -0.00037 -0.00037 2.01689 A3 2.08012 -0.00001 0.00000 -0.00008 -0.00008 2.08004 A4 1.63436 -0.00006 0.00000 0.00068 0.00068 1.63504 A5 1.72835 0.00007 0.00000 0.00049 0.00049 1.72884 A6 2.09857 0.00002 0.00000 -0.00026 -0.00026 2.09831 A7 1.73985 -0.00002 0.00000 0.00041 0.00041 1.74026 A8 2.01725 -0.00001 0.00000 -0.00036 -0.00036 2.01689 A9 2.08012 -0.00001 0.00000 -0.00008 -0.00008 2.08004 A10 1.63434 -0.00006 0.00000 0.00068 0.00068 1.63501 A11 1.72836 0.00007 0.00000 0.00046 0.00046 1.72882 A12 2.09857 0.00002 0.00000 -0.00025 -0.00025 2.09832 A13 1.54471 -0.00007 0.00000 -0.00014 -0.00014 1.54457 A14 1.86447 -0.00002 0.00000 -0.00005 -0.00005 1.86442 A15 1.86096 0.00010 0.00000 0.00227 0.00227 1.86324 A16 2.21702 0.00002 0.00000 -0.00095 -0.00094 2.21608 A17 1.99817 -0.00001 0.00000 0.00000 0.00000 1.99817 A18 1.90229 -0.00002 0.00000 -0.00019 -0.00019 1.90210 A19 1.86447 -0.00002 0.00000 -0.00003 -0.00003 1.86445 A20 1.54470 -0.00007 0.00000 -0.00010 -0.00010 1.54460 A21 1.86092 0.00010 0.00000 0.00231 0.00231 1.86323 A22 2.21703 0.00002 0.00000 -0.00097 -0.00097 2.21607 A23 1.90230 -0.00002 0.00000 -0.00021 -0.00021 1.90209 A24 1.99818 -0.00001 0.00000 -0.00002 -0.00002 1.99816 A25 1.87912 -0.00001 0.00000 -0.00019 -0.00019 1.87894 A26 1.90942 0.00000 0.00000 0.00054 0.00055 1.90996 A27 1.96764 0.00000 0.00000 -0.00017 -0.00017 1.96747 A28 1.84418 0.00003 0.00000 0.00042 0.00042 1.84460 A29 1.90750 -0.00001 0.00000 0.00032 0.00032 1.90782 A30 1.95053 -0.00001 0.00000 -0.00086 -0.00087 1.94966 A31 2.15321 0.00002 0.00000 0.00161 0.00160 2.15481 A32 1.96765 0.00000 0.00000 -0.00018 -0.00018 1.96747 A33 1.90941 0.00000 0.00000 0.00055 0.00055 1.90996 A34 1.87912 -0.00001 0.00000 -0.00019 -0.00019 1.87894 A35 1.95053 -0.00001 0.00000 -0.00086 -0.00087 1.94966 A36 1.90750 -0.00001 0.00000 0.00032 0.00032 1.90782 A37 1.84418 0.00003 0.00000 0.00042 0.00042 1.84460 A38 2.15324 0.00002 0.00000 0.00156 0.00155 2.15480 A39 1.86584 -0.00006 0.00000 0.00008 0.00008 1.86592 A40 1.86584 -0.00006 0.00000 0.00008 0.00008 1.86592 A41 1.87280 0.00018 0.00000 0.00081 0.00081 1.87361 A42 1.91652 -0.00001 0.00000 0.00040 0.00040 1.91692 A43 1.91943 -0.00013 0.00000 -0.00123 -0.00123 1.91821 A44 1.91652 -0.00001 0.00000 0.00040 0.00040 1.91692 A45 1.91944 -0.00013 0.00000 -0.00123 -0.00123 1.91820 A46 1.91864 0.00011 0.00000 0.00084 0.00084 1.91948 A47 1.06512 -0.00005 0.00000 -0.00455 -0.00454 1.06059 A48 1.82316 0.00011 0.00000 -0.00020 -0.00021 1.82294 A49 1.82318 0.00011 0.00000 -0.00023 -0.00024 1.82294 A50 2.09908 0.00000 0.00000 0.00006 0.00006 2.09914 A51 2.06755 -0.00002 0.00000 -0.00020 -0.00020 2.06735 A52 2.09086 0.00002 0.00000 0.00026 0.00026 2.09112 A53 2.06755 -0.00002 0.00000 -0.00021 -0.00021 2.06734 A54 2.09908 0.00000 0.00000 0.00007 0.00007 2.09915 A55 2.09086 0.00002 0.00000 0.00026 0.00026 2.09112 D1 -3.11283 0.00000 0.00000 -0.00018 -0.00018 -3.11301 D2 -0.87145 -0.00001 0.00000 -0.00125 -0.00125 -0.87270 D3 1.13823 -0.00003 0.00000 -0.00105 -0.00105 1.13718 D4 1.13306 0.00002 0.00000 -0.00002 -0.00002 1.13303 D5 -2.90875 0.00002 0.00000 -0.00110 -0.00110 -2.90985 D6 -0.89907 0.00000 0.00000 -0.00089 -0.00089 -0.89996 D7 -0.98585 0.00001 0.00000 0.00000 0.00000 -0.98584 D8 1.25553 0.00000 0.00000 -0.00107 -0.00107 1.25447 D9 -3.01797 -0.00002 0.00000 -0.00086 -0.00087 -3.01884 D10 -3.01252 0.00001 0.00000 -0.00053 -0.00053 -3.01305 D11 -0.83071 -0.00001 0.00000 -0.00137 -0.00138 -0.83209 D12 1.16536 0.00002 0.00000 -0.00070 -0.00070 1.16466 D13 -1.22263 -0.00005 0.00000 0.00023 0.00023 -1.22239 D14 0.95918 -0.00006 0.00000 -0.00061 -0.00061 0.95857 D15 2.95526 -0.00003 0.00000 0.00006 0.00006 2.95532 D16 0.56905 0.00000 0.00000 0.00117 0.00117 0.57022 D17 2.75086 -0.00002 0.00000 0.00033 0.00033 2.75118 D18 -1.53625 0.00002 0.00000 0.00100 0.00100 -1.53525 D19 2.99646 0.00000 0.00000 0.00060 0.00060 2.99706 D20 0.09689 -0.00001 0.00000 0.00003 0.00003 0.09693 D21 1.13789 -0.00002 0.00000 -0.00019 -0.00019 1.13770 D22 -1.76168 -0.00003 0.00000 -0.00076 -0.00076 -1.76244 D23 -0.60075 0.00001 0.00000 -0.00123 -0.00123 -0.60199 D24 2.78286 0.00000 0.00000 -0.00180 -0.00180 2.78106 D25 0.87140 0.00001 0.00000 0.00130 0.00130 0.87270 D26 3.11277 0.00000 0.00000 0.00023 0.00023 3.11300 D27 -1.13827 0.00003 0.00000 0.00109 0.00109 -1.13719 D28 2.90869 -0.00002 0.00000 0.00114 0.00114 2.90984 D29 -1.13312 -0.00002 0.00000 0.00008 0.00008 -1.13304 D30 0.89902 0.00000 0.00000 0.00093 0.00094 0.89995 D31 -1.25559 0.00000 0.00000 0.00112 0.00112 -1.25447 D32 0.98578 0.00000 0.00000 0.00005 0.00005 0.98583 D33 3.01792 0.00002 0.00000 0.00091 0.00091 3.01883 D34 -1.16533 -0.00002 0.00000 0.00067 0.00067 -1.16466 D35 0.83075 0.00001 0.00000 0.00134 0.00135 0.83209 D36 3.01255 -0.00001 0.00000 0.00051 0.00051 3.01306 D37 -2.95524 0.00003 0.00000 -0.00007 -0.00007 -2.95531 D38 -0.95916 0.00006 0.00000 0.00060 0.00060 -0.95856 D39 1.22264 0.00005 0.00000 -0.00024 -0.00024 1.22240 D40 1.53627 -0.00002 0.00000 -0.00098 -0.00098 1.53529 D41 -2.75084 0.00002 0.00000 -0.00031 -0.00030 -2.75114 D42 -0.56903 0.00000 0.00000 -0.00114 -0.00114 -0.57018 D43 -0.09691 0.00001 0.00000 0.00001 0.00001 -0.09690 D44 -2.99646 0.00000 0.00000 -0.00058 -0.00058 -2.99705 D45 1.76170 0.00003 0.00000 0.00076 0.00077 1.76246 D46 -1.13785 0.00002 0.00000 0.00017 0.00017 -1.13768 D47 -2.78287 0.00000 0.00000 0.00179 0.00179 -2.78108 D48 0.60077 -0.00001 0.00000 0.00120 0.00120 0.60196 D49 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D50 -1.76597 0.00010 0.00000 0.00057 0.00057 -1.76540 D51 2.00446 0.00010 0.00000 0.00255 0.00255 2.00701 D52 1.76604 -0.00010 0.00000 -0.00069 -0.00069 1.76535 D53 0.00003 0.00000 0.00000 -0.00008 -0.00008 -0.00005 D54 -2.51272 0.00001 0.00000 0.00190 0.00190 -2.51083 D55 -2.00444 -0.00010 0.00000 -0.00256 -0.00256 -2.00700 D56 2.51274 -0.00001 0.00000 -0.00196 -0.00196 2.51078 D57 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D58 -1.90555 -0.00008 0.00000 -0.00287 -0.00287 -1.90842 D59 2.70056 -0.00005 0.00000 -0.00383 -0.00383 2.69673 D60 0.10120 -0.00006 0.00000 -0.00185 -0.00185 0.09935 D61 1.90556 0.00008 0.00000 0.00288 0.00288 1.90844 D62 -0.10117 0.00006 0.00000 0.00182 0.00182 -0.09936 D63 -2.70058 0.00005 0.00000 0.00389 0.00389 -2.69669 D64 1.78262 -0.00005 0.00000 -0.00501 -0.00502 1.77760 D65 -2.48207 -0.00004 0.00000 -0.00475 -0.00475 -2.48682 D66 -0.40908 -0.00004 0.00000 -0.00457 -0.00457 -0.41366 D67 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D68 -2.15924 0.00001 0.00000 0.00006 0.00006 -2.15918 D69 2.08897 -0.00001 0.00000 -0.00014 -0.00014 2.08883 D70 -2.08899 0.00001 0.00000 0.00011 0.00011 -2.08888 D71 2.03497 0.00003 0.00000 0.00019 0.00019 2.03516 D72 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00003 D73 2.15922 -0.00001 0.00000 -0.00009 -0.00009 2.15913 D74 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D75 -2.03499 -0.00003 0.00000 -0.00022 -0.00021 -2.03520 D76 0.44320 0.00004 0.00000 0.00453 0.00453 0.44773 D77 -1.28019 -0.00002 0.00000 0.00549 0.00550 -1.27469 D78 -1.78258 0.00005 0.00000 0.00501 0.00501 -1.77757 D79 0.40912 0.00004 0.00000 0.00457 0.00457 0.41369 D80 2.48211 0.00004 0.00000 0.00475 0.00475 2.48685 D81 -0.44322 -0.00004 0.00000 -0.00453 -0.00453 -0.44774 D82 1.28013 0.00002 0.00000 -0.00544 -0.00544 1.27469 D83 0.16185 -0.00007 0.00000 -0.00284 -0.00284 0.15901 D84 2.24414 0.00002 0.00000 -0.00165 -0.00166 2.24248 D85 -1.92558 0.00006 0.00000 -0.00114 -0.00114 -1.92672 D86 -0.16187 0.00007 0.00000 0.00285 0.00285 -0.15901 D87 -2.24415 -0.00002 0.00000 0.00167 0.00167 -2.24248 D88 1.92556 -0.00006 0.00000 0.00116 0.00116 1.92672 D89 1.58136 0.00002 0.00000 -0.00267 -0.00267 1.57869 D90 0.47745 0.00004 0.00000 0.00215 0.00214 0.47959 D91 -0.47743 -0.00003 0.00000 -0.00218 -0.00217 -0.47961 D92 -1.58134 -0.00002 0.00000 0.00264 0.00264 -1.57871 D93 -2.58963 -0.00001 0.00000 -0.00242 -0.00242 -2.59205 D94 2.58964 0.00001 0.00000 0.00240 0.00239 2.59204 D95 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D96 2.90072 0.00001 0.00000 0.00056 0.00056 2.90128 D97 -2.90074 -0.00001 0.00000 -0.00054 -0.00054 -2.90128 D98 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000316 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.011997 0.001800 NO RMS Displacement 0.001925 0.001200 NO Predicted change in Energy=-2.526057D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.173829 1.364225 0.115493 2 6 0 -1.174197 -1.364063 0.114505 3 1 0 -1.073383 -2.443648 0.019834 4 1 0 -1.072740 2.443854 0.021616 5 6 0 0.738694 -0.694566 -0.999196 6 1 0 0.457570 -1.341861 -1.812541 7 6 0 0.738849 0.695093 -0.998677 8 1 0 0.457905 1.343047 -1.811562 9 6 0 -0.725771 -0.779320 1.438097 10 1 0 -1.413780 -1.142590 2.212800 11 1 0 0.256732 -1.184475 1.701117 12 6 0 -0.725579 0.778401 1.438669 13 1 0 0.257016 1.183122 1.702006 14 1 0 -1.413519 1.141273 2.213619 15 8 0 1.820573 1.147748 -0.246951 16 8 0 1.820310 -1.148033 -0.247809 17 6 0 2.427438 -0.000431 0.339016 18 1 0 3.505245 -0.000477 0.128550 19 1 0 2.256863 -0.000820 1.424704 20 6 0 -2.118416 -0.702971 -0.656694 21 1 0 -2.686151 -1.243289 -1.410625 22 6 0 -2.118232 0.703947 -0.656183 23 1 0 -2.685823 1.244963 -1.409722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.728288 0.000000 3 H 3.810398 1.088407 0.000000 4 H 1.088407 3.810400 4.887502 0.000000 5 C 3.023061 2.312512 2.716861 3.764708 0.000000 6 H 3.701578 2.525206 2.629706 4.476340 1.076826 7 C 2.312456 3.023085 3.764737 2.716802 1.389659 8 H 2.525182 3.701613 4.476373 2.629674 2.211481 9 C 2.558285 1.514895 2.214112 3.537747 2.844686 10 H 3.277254 2.123509 2.572493 4.216655 3.892401 11 H 3.325144 2.144096 2.486249 4.213430 2.786394 12 C 1.514897 2.558285 3.537748 2.214112 3.202642 13 H 2.144095 3.325159 4.213446 2.486244 3.324789 14 H 2.123510 3.277234 4.216639 2.572494 4.280713 15 O 3.024016 3.925365 4.619987 3.181710 2.265051 16 O 3.925340 3.024072 3.181778 4.619954 1.392877 17 C 3.857639 3.857677 4.280997 4.280948 2.263734 18 H 4.874046 4.874089 5.190832 5.190774 3.067144 19 H 3.917528 3.917553 4.362522 4.362492 2.943027 20 C 2.400378 1.386845 2.140033 3.384678 2.877579 21 H 3.378651 2.150957 2.467407 4.271935 3.492841 22 C 1.386848 2.400381 3.384681 2.140033 3.199301 23 H 2.150960 3.378653 4.271937 2.467409 3.956972 6 7 8 9 10 6 H 0.000000 7 C 2.211487 0.000000 8 H 2.684909 1.076827 0.000000 9 C 3.504768 3.202635 4.057809 0.000000 10 H 4.443538 4.280710 5.086952 1.097946 0.000000 11 H 3.522911 3.324771 4.332177 1.094825 1.747622 12 C 4.057798 2.844670 3.504776 1.557721 2.182454 13 H 4.332183 2.786400 3.522938 2.210588 2.908850 14 H 5.086934 3.892379 4.443537 2.182454 2.283863 15 O 3.241451 1.392880 2.083989 3.610657 4.664447 16 O 2.083991 2.265054 3.241442 3.075834 4.063737 17 C 3.210766 2.263738 3.210760 3.428903 4.423862 18 H 3.854280 3.067150 3.854267 4.497000 5.463088 19 H 3.938985 2.943031 3.938990 3.082587 3.924073 20 C 2.894800 3.199297 3.486738 2.516632 2.987268 21 H 3.170842 3.956975 4.090840 3.489065 3.841651 22 C 3.486725 2.877549 2.894793 2.919767 3.483822 23 H 4.090824 3.492806 3.170824 4.006195 4.521191 11 12 13 14 15 11 H 0.000000 12 C 2.210588 0.000000 13 H 2.367598 1.094824 0.000000 14 H 2.908865 1.097946 1.747623 0.000000 15 O 3.417578 3.075812 2.498879 4.063717 0.000000 16 O 2.498883 3.610665 3.417594 4.664461 2.295781 17 C 2.822986 3.428897 2.822990 4.423864 1.424766 18 H 3.798376 4.496992 3.798376 5.463089 2.073051 19 H 2.340506 3.082587 2.340513 3.924087 2.074605 20 C 3.381190 2.919760 3.842329 3.483793 4.371348 21 H 4.283335 4.006189 4.923229 4.521159 5.232758 22 C 3.842324 2.516630 3.381193 2.987247 3.984797 23 H 4.923223 3.489064 4.283338 3.841629 4.655007 16 17 18 19 20 16 O 0.000000 17 C 1.424766 0.000000 18 H 2.073051 1.098164 0.000000 19 H 2.074602 1.099006 1.799576 0.000000 20 C 3.984825 4.706357 5.721510 4.895743 0.000000 21 H 4.655041 5.545696 6.499772 5.832341 1.087511 22 C 4.371351 4.706345 5.721496 4.895737 1.406918 23 H 5.232753 5.545677 6.499749 5.832331 2.164127 21 22 23 21 H 0.000000 22 C 2.164127 0.000000 23 H 2.488252 1.087510 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.191595 1.364142 0.079029 2 6 0 -1.191642 -1.364146 0.079003 3 1 0 -1.087740 -2.443752 -0.012013 4 1 0 -1.087673 2.443750 -0.011955 5 6 0 0.755786 -0.694817 -0.973249 6 1 0 0.500860 -1.342433 -1.794931 7 6 0 0.755776 0.694842 -0.973222 8 1 0 0.500879 1.342476 -1.794899 9 6 0 -0.785797 -0.778883 1.416039 10 1 0 -1.498168 -1.141960 2.168493 11 1 0 0.187844 -1.183830 1.710461 12 6 0 -0.785789 0.778838 1.416060 13 1 0 0.187848 1.183768 1.710514 14 1 0 -1.498175 1.141903 2.168506 15 8 0 1.812881 1.147889 -0.187479 16 8 0 1.812889 -1.147891 -0.187526 17 6 0 2.400837 -0.000011 0.417988 18 1 0 3.484818 -0.000005 0.242066 19 1 0 2.195660 -0.000037 1.497671 20 6 0 -2.110809 -0.703437 -0.722206 21 1 0 -2.654108 -1.244088 -1.493699 22 6 0 -2.110790 0.703481 -0.722192 23 1 0 -2.654073 1.244164 -1.493674 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9115178 1.0149635 0.9504997 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.8944360392 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.00D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\tyl214\TS lab\Exercise 2\TS_J_631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000007 0.000247 -0.000001 Ang= 0.03 deg. 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(RB3LYP) = -500.506564728 A.U. after 9 cycles NFock= 9 Conv=0.26D-08 -V/T= 2.0093 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 -0.000106236 -0.000007424 0.000023742 2 6 -0.000104950 0.000007695 0.000023859 3 1 0.000028947 0.000005347 -0.000012071 4 1 0.000029224 -0.000005369 -0.000012008 5 6 0.000059974 0.000132607 -0.000027666 6 1 -0.000019842 -0.000017632 0.000029468 7 6 0.000061394 -0.000132768 -0.000027660 8 1 -0.000020243 0.000017515 0.000029778 9 6 0.000009046 -0.000001256 -0.000037241 10 1 -0.000011157 0.000000357 -0.000006782 11 1 -0.000008484 0.000012800 0.000046673 12 6 0.000008922 0.000001105 -0.000038092 13 1 -0.000008032 -0.000012903 0.000047054 14 1 -0.000011254 -0.000000214 -0.000006865 15 8 -0.000011365 0.000058794 -0.000022468 16 8 -0.000012458 -0.000058895 -0.000022800 17 6 0.000084557 0.000000252 -0.000009138 18 1 -0.000003237 0.000000026 -0.000014043 19 1 -0.000008929 0.000000271 0.000010535 20 6 0.000027955 -0.000052436 0.000003560 21 1 -0.000006078 -0.000004693 0.000008921 22 6 0.000028311 0.000052116 0.000004386 23 1 -0.000006065 0.000004705 0.000008857 ------------------------------------------------------------------- Cartesian Forces: Max 0.000132768 RMS 0.000038879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000053814 RMS 0.000012622 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.04030 0.00053 0.00090 0.00207 0.00372 Eigenvalues --- 0.00525 0.01372 0.01425 0.01479 0.01480 Eigenvalues --- 0.01791 0.01954 0.02286 0.02332 0.02498 Eigenvalues --- 0.02859 0.03064 0.03278 0.03283 0.03656 Eigenvalues --- 0.04010 0.04246 0.04684 0.04941 0.05223 Eigenvalues --- 0.05230 0.05355 0.05424 0.06078 0.06359 Eigenvalues --- 0.08154 0.08257 0.08776 0.09274 0.11103 Eigenvalues --- 0.11643 0.12034 0.12651 0.15398 0.16152 Eigenvalues --- 0.16858 0.18776 0.22887 0.23764 0.25384 Eigenvalues --- 0.25876 0.27423 0.28168 0.29651 0.30200 Eigenvalues --- 0.30797 0.31872 0.33140 0.33764 0.34975 Eigenvalues --- 0.34996 0.35867 0.35956 0.38579 0.38710 Eigenvalues --- 0.40514 0.40816 0.43024 Eigenvectors required to have negative eigenvalues: R2 R6 D54 D56 D59 1 0.56557 0.56556 -0.17034 0.17008 0.14310 D63 R10 D52 D50 D48 1 -0.14289 -0.13251 -0.11601 0.11563 -0.10514 RFO step: Lambda0=2.411461440D-07 Lambda=-1.05456714D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00136513 RMS(Int)= 0.00000217 Iteration 2 RMS(Cart)= 0.00000180 RMS(Int)= 0.00000114 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000114 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05679 0.00000 0.00000 -0.00001 -0.00001 2.05678 R2 4.36991 0.00005 0.00000 -0.00149 -0.00149 4.36842 R3 2.86274 -0.00001 0.00000 -0.00008 -0.00008 2.86266 R4 2.62076 -0.00004 0.00000 0.00019 0.00019 2.62096 R5 2.05679 0.00000 0.00000 -0.00001 -0.00001 2.05678 R6 4.37001 0.00005 0.00000 -0.00210 -0.00210 4.36792 R7 2.86274 -0.00001 0.00000 -0.00005 -0.00005 2.86268 R8 2.62076 -0.00003 0.00000 0.00023 0.00023 2.62099 R9 2.03491 -0.00001 0.00000 -0.00001 -0.00001 2.03490 R10 2.62608 -0.00005 0.00000 0.00004 0.00004 2.62612 R11 2.63216 0.00001 0.00000 0.00005 0.00005 2.63221 R12 2.03491 -0.00001 0.00000 -0.00002 -0.00002 2.03489 R13 2.63216 0.00001 0.00000 -0.00001 0.00000 2.63216 R14 2.07482 0.00000 0.00000 0.00002 0.00002 2.07484 R15 2.06892 0.00001 0.00000 0.00000 0.00000 2.06892 R16 2.94367 -0.00001 0.00000 -0.00009 -0.00010 2.94357 R17 4.42292 0.00002 0.00000 0.01110 0.01111 4.43402 R18 2.06892 0.00001 0.00000 0.00001 0.00001 2.06893 R19 2.07482 0.00000 0.00000 0.00002 0.00002 2.07484 R20 4.42293 0.00002 0.00000 0.01108 0.01109 4.43401 R21 2.69242 0.00003 0.00000 0.00033 0.00033 2.69275 R22 2.69242 0.00003 0.00000 0.00031 0.00031 2.69273 R23 2.07523 0.00000 0.00000 0.00003 0.00003 2.07526 R24 2.07682 0.00005 0.00000 0.00001 0.00001 2.07683 R25 2.05510 0.00000 0.00000 -0.00001 -0.00001 2.05509 R26 2.65869 0.00003 0.00000 -0.00007 -0.00007 2.65862 R27 2.05510 0.00000 0.00000 0.00000 0.00000 2.05509 A1 1.74025 -0.00001 0.00000 -0.00048 -0.00048 1.73977 A2 2.01689 0.00000 0.00000 0.00003 0.00003 2.01692 A3 2.08004 0.00000 0.00000 0.00017 0.00017 2.08021 A4 1.63504 0.00000 0.00000 0.00078 0.00078 1.63582 A5 1.72884 0.00000 0.00000 -0.00002 -0.00002 1.72882 A6 2.09831 0.00000 0.00000 -0.00032 -0.00033 2.09799 A7 1.74026 -0.00001 0.00000 -0.00049 -0.00049 1.73977 A8 2.01689 0.00000 0.00000 0.00000 0.00000 2.01689 A9 2.08004 0.00000 0.00000 0.00015 0.00015 2.08019 A10 1.63501 0.00000 0.00000 0.00092 0.00092 1.63593 A11 1.72882 0.00000 0.00000 0.00010 0.00010 1.72892 A12 2.09832 0.00000 0.00000 -0.00039 -0.00039 2.09793 A13 1.54457 -0.00002 0.00000 -0.00031 -0.00031 1.54426 A14 1.86442 0.00000 0.00000 0.00013 0.00013 1.86455 A15 1.86324 0.00000 0.00000 0.00063 0.00063 1.86386 A16 2.21608 0.00001 0.00000 -0.00010 -0.00010 2.21598 A17 1.99817 -0.00002 0.00000 -0.00022 -0.00022 1.99795 A18 1.90210 0.00002 0.00000 0.00007 0.00007 1.90217 A19 1.86445 0.00000 0.00000 0.00000 0.00000 1.86444 A20 1.54460 -0.00002 0.00000 -0.00050 -0.00050 1.54409 A21 1.86323 0.00000 0.00000 0.00061 0.00061 1.86384 A22 2.21607 0.00001 0.00000 -0.00001 -0.00001 2.21606 A23 1.90209 0.00002 0.00000 0.00013 0.00013 1.90222 A24 1.99816 -0.00002 0.00000 -0.00016 -0.00016 1.99801 A25 1.87894 -0.00001 0.00000 -0.00026 -0.00026 1.87868 A26 1.90996 0.00001 0.00000 0.00064 0.00064 1.91060 A27 1.96747 0.00000 0.00000 -0.00005 -0.00005 1.96742 A28 1.84460 0.00000 0.00000 -0.00006 -0.00006 1.84454 A29 1.90782 0.00000 0.00000 -0.00010 -0.00010 1.90772 A30 1.94966 -0.00001 0.00000 -0.00017 -0.00017 1.94949 A31 2.15481 0.00001 0.00000 0.00040 0.00039 2.15520 A32 1.96747 0.00000 0.00000 -0.00006 -0.00006 1.96741 A33 1.90996 0.00001 0.00000 0.00064 0.00064 1.91060 A34 1.87894 -0.00001 0.00000 -0.00024 -0.00024 1.87870 A35 1.94966 -0.00001 0.00000 -0.00017 -0.00017 1.94949 A36 1.90782 0.00000 0.00000 -0.00011 -0.00011 1.90772 A37 1.84460 0.00000 0.00000 -0.00008 -0.00007 1.84453 A38 2.15480 0.00001 0.00000 0.00043 0.00043 2.15523 A39 1.86592 -0.00001 0.00000 0.00009 0.00009 1.86601 A40 1.86592 -0.00001 0.00000 0.00010 0.00010 1.86602 A41 1.87361 0.00000 0.00000 0.00003 0.00003 1.87364 A42 1.91692 0.00000 0.00000 -0.00003 -0.00003 1.91689 A43 1.91821 -0.00001 0.00000 -0.00007 -0.00007 1.91813 A44 1.91692 0.00000 0.00000 -0.00002 -0.00002 1.91690 A45 1.91820 -0.00001 0.00000 -0.00005 -0.00005 1.91815 A46 1.91948 0.00002 0.00000 0.00014 0.00014 1.91962 A47 1.06059 -0.00001 0.00000 -0.00313 -0.00313 1.05746 A48 1.82294 0.00001 0.00000 -0.00104 -0.00105 1.82190 A49 1.82294 0.00001 0.00000 -0.00107 -0.00107 1.82187 A50 2.09914 0.00000 0.00000 0.00006 0.00006 2.09921 A51 2.06735 0.00000 0.00000 -0.00015 -0.00015 2.06720 A52 2.09112 0.00001 0.00000 0.00010 0.00010 2.09122 A53 2.06734 0.00000 0.00000 -0.00010 -0.00010 2.06724 A54 2.09915 0.00000 0.00000 0.00004 0.00004 2.09919 A55 2.09112 0.00001 0.00000 0.00009 0.00009 2.09121 D1 -3.11301 0.00000 0.00000 -0.00011 -0.00011 -3.11312 D2 -0.87270 0.00001 0.00000 -0.00030 -0.00030 -0.87300 D3 1.13718 -0.00002 0.00000 -0.00056 -0.00056 1.13662 D4 1.13303 0.00000 0.00000 -0.00024 -0.00024 1.13280 D5 -2.90985 0.00001 0.00000 -0.00043 -0.00043 -2.91027 D6 -0.89996 -0.00002 0.00000 -0.00069 -0.00069 -0.90065 D7 -0.98584 0.00000 0.00000 -0.00007 -0.00007 -0.98592 D8 1.25447 0.00000 0.00000 -0.00027 -0.00026 1.25420 D9 -3.01884 -0.00002 0.00000 -0.00053 -0.00052 -3.01936 D10 -3.01305 0.00001 0.00000 0.00058 0.00058 -3.01247 D11 -0.83209 0.00001 0.00000 0.00080 0.00080 -0.83129 D12 1.16466 0.00001 0.00000 0.00091 0.00091 1.16557 D13 -1.22239 0.00000 0.00000 0.00043 0.00043 -1.22196 D14 0.95857 0.00000 0.00000 0.00065 0.00065 0.95922 D15 2.95532 0.00000 0.00000 0.00076 0.00076 2.95608 D16 0.57022 0.00000 0.00000 0.00082 0.00082 0.57104 D17 2.75118 0.00000 0.00000 0.00104 0.00104 2.75222 D18 -1.53525 0.00000 0.00000 0.00115 0.00115 -1.53410 D19 2.99706 -0.00001 0.00000 -0.00061 -0.00061 2.99645 D20 0.09693 -0.00001 0.00000 -0.00079 -0.00079 0.09614 D21 1.13770 0.00000 0.00000 -0.00007 -0.00008 1.13762 D22 -1.76244 0.00000 0.00000 -0.00025 -0.00025 -1.76270 D23 -0.60199 0.00000 0.00000 -0.00090 -0.00090 -0.60289 D24 2.78106 0.00000 0.00000 -0.00108 -0.00108 2.77998 D25 0.87270 -0.00001 0.00000 0.00035 0.00035 0.87305 D26 3.11300 0.00000 0.00000 0.00016 0.00016 3.11316 D27 -1.13719 0.00002 0.00000 0.00061 0.00061 -1.13657 D28 2.90984 -0.00001 0.00000 0.00048 0.00048 2.91032 D29 -1.13304 0.00000 0.00000 0.00029 0.00029 -1.13275 D30 0.89995 0.00002 0.00000 0.00074 0.00074 0.90070 D31 -1.25447 0.00000 0.00000 0.00031 0.00031 -1.25416 D32 0.98583 0.00000 0.00000 0.00012 0.00012 0.98595 D33 3.01883 0.00002 0.00000 0.00057 0.00057 3.01940 D34 -1.16466 -0.00001 0.00000 -0.00091 -0.00091 -1.16557 D35 0.83209 -0.00001 0.00000 -0.00080 -0.00079 0.83130 D36 3.01306 -0.00001 0.00000 -0.00057 -0.00057 3.01248 D37 -2.95531 0.00000 0.00000 -0.00083 -0.00082 -2.95613 D38 -0.95856 0.00000 0.00000 -0.00071 -0.00071 -0.95927 D39 1.22240 0.00000 0.00000 -0.00049 -0.00049 1.22192 D40 1.53529 0.00000 0.00000 -0.00142 -0.00142 1.53387 D41 -2.75114 0.00000 0.00000 -0.00131 -0.00130 -2.75245 D42 -0.57018 0.00000 0.00000 -0.00108 -0.00108 -0.57126 D43 -0.09690 0.00001 0.00000 0.00061 0.00061 -0.09629 D44 -2.99705 0.00001 0.00000 0.00051 0.00051 -2.99654 D45 1.76246 0.00000 0.00000 0.00014 0.00014 1.76260 D46 -1.13768 0.00000 0.00000 0.00003 0.00003 -1.13765 D47 -2.78108 0.00000 0.00000 0.00118 0.00118 -2.77989 D48 0.60196 0.00000 0.00000 0.00108 0.00108 0.60304 D49 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D50 -1.76540 0.00002 0.00000 0.00066 0.00066 -1.76473 D51 2.00701 0.00001 0.00000 0.00077 0.00076 2.00777 D52 1.76535 -0.00002 0.00000 -0.00036 -0.00036 1.76499 D53 -0.00005 0.00000 0.00000 0.00032 0.00032 0.00027 D54 -2.51083 -0.00001 0.00000 0.00042 0.00042 -2.51041 D55 -2.00700 -0.00001 0.00000 -0.00085 -0.00085 -2.00785 D56 2.51078 0.00001 0.00000 -0.00017 -0.00017 2.51061 D57 0.00000 0.00000 0.00000 -0.00007 -0.00007 -0.00007 D58 -1.90842 -0.00001 0.00000 -0.00183 -0.00183 -1.91025 D59 2.69673 0.00002 0.00000 -0.00171 -0.00171 2.69503 D60 0.09935 0.00000 0.00000 -0.00132 -0.00132 0.09804 D61 1.90844 0.00001 0.00000 0.00181 0.00181 1.91025 D62 -0.09936 0.00000 0.00000 0.00143 0.00143 -0.09793 D63 -2.69669 -0.00002 0.00000 0.00147 0.00147 -2.69522 D64 1.77760 -0.00001 0.00000 -0.00356 -0.00356 1.77404 D65 -2.48682 -0.00001 0.00000 -0.00358 -0.00358 -2.49040 D66 -0.41366 -0.00001 0.00000 -0.00384 -0.00384 -0.41750 D67 -0.00002 0.00000 0.00000 0.00015 0.00015 0.00012 D68 -2.15918 -0.00001 0.00000 -0.00053 -0.00053 -2.15970 D69 2.08883 -0.00001 0.00000 -0.00027 -0.00027 2.08856 D70 -2.08888 0.00001 0.00000 0.00058 0.00058 -2.08830 D71 2.03516 0.00000 0.00000 -0.00009 -0.00009 2.03506 D72 -0.00003 0.00000 0.00000 0.00017 0.00017 0.00014 D73 2.15913 0.00001 0.00000 0.00082 0.00082 2.15995 D74 -0.00002 0.00000 0.00000 0.00015 0.00015 0.00012 D75 -2.03520 0.00000 0.00000 0.00040 0.00040 -2.03480 D76 0.44773 0.00001 0.00000 0.00372 0.00372 0.45145 D77 -1.27469 0.00001 0.00000 0.00496 0.00496 -1.26974 D78 -1.77757 0.00001 0.00000 0.00334 0.00334 -1.77423 D79 0.41369 0.00001 0.00000 0.00362 0.00362 0.41730 D80 2.48685 0.00001 0.00000 0.00335 0.00335 2.49020 D81 -0.44774 -0.00001 0.00000 -0.00362 -0.00362 -0.45136 D82 1.27469 -0.00001 0.00000 -0.00481 -0.00481 1.26988 D83 0.15901 0.00000 0.00000 -0.00223 -0.00223 0.15678 D84 2.24248 0.00000 0.00000 -0.00225 -0.00225 2.24023 D85 -1.92672 0.00002 0.00000 -0.00215 -0.00215 -1.92886 D86 -0.15901 0.00000 0.00000 0.00219 0.00219 -0.15682 D87 -2.24248 0.00000 0.00000 0.00222 0.00222 -2.24026 D88 1.92672 -0.00002 0.00000 0.00209 0.00209 1.92881 D89 1.57869 -0.00001 0.00000 -0.00181 -0.00181 1.57688 D90 0.47959 0.00000 0.00000 0.00179 0.00179 0.48138 D91 -0.47961 0.00000 0.00000 -0.00177 -0.00177 -0.48138 D92 -1.57871 0.00001 0.00000 0.00183 0.00183 -1.57688 D93 -2.59205 0.00000 0.00000 -0.00181 -0.00181 -2.59386 D94 2.59204 0.00000 0.00000 0.00180 0.00179 2.59383 D95 0.00001 0.00000 0.00000 -0.00007 -0.00007 -0.00007 D96 2.90128 0.00000 0.00000 0.00010 0.00010 2.90138 D97 -2.90128 0.00000 0.00000 -0.00017 -0.00017 -2.90145 D98 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.009117 0.001800 NO RMS Displacement 0.001365 0.001200 NO Predicted change in Energy=-4.067331D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.173582 1.364139 0.115501 2 6 0 -1.173768 -1.363914 0.114424 3 1 0 -1.072335 -2.443422 0.019615 4 1 0 -1.071893 2.443689 0.021449 5 6 0 0.738416 -0.694602 -0.998298 6 1 0 0.457125 -1.341816 -1.811646 7 6 0 0.738660 0.695079 -0.997824 8 1 0 0.457399 1.343015 -1.810599 9 6 0 -0.727042 -0.779265 1.438600 10 1 0 -1.416415 -1.142434 2.212151 11 1 0 0.255011 -1.184250 1.703560 12 6 0 -0.726846 0.778405 1.439180 13 1 0 0.255343 1.182951 1.704320 14 1 0 -1.416022 1.141168 2.213101 15 8 0 1.820771 1.147862 -0.246737 16 8 0 1.820460 -1.148218 -0.247565 17 6 0 2.429322 -0.000477 0.337592 18 1 0 3.506542 -0.000539 0.124054 19 1 0 2.261687 -0.000836 1.423743 20 6 0 -2.118042 -0.702961 -0.657044 21 1 0 -2.685677 -1.243379 -1.410974 22 6 0 -2.117904 0.703920 -0.656508 23 1 0 -2.685436 1.245018 -1.410030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.728053 0.000000 3 H 3.810114 1.088401 0.000000 4 H 1.088400 3.810100 4.887111 0.000000 5 C 3.022367 2.311402 2.715389 3.763771 0.000000 6 H 3.700716 2.523895 2.627985 4.475285 1.076822 7 C 2.311667 3.022239 3.763652 2.715632 1.389681 8 H 2.523967 3.700524 4.475139 2.628045 2.211489 9 C 2.558157 1.514866 2.214083 3.537608 2.844856 10 H 3.276860 2.123297 2.572582 4.216413 3.892407 11 H 3.325221 2.144537 2.486570 4.213325 2.788094 12 C 1.514854 2.558173 3.537613 2.214088 3.202818 13 H 2.144528 3.325154 4.213258 2.486578 3.326065 14 H 2.123304 3.276976 4.216491 2.572610 4.280740 15 O 3.023929 3.925140 4.619343 3.180974 2.265173 16 O 3.925308 3.023733 3.180755 4.619509 1.392906 17 C 3.859069 3.858888 4.281436 4.281635 2.263973 18 H 4.875037 4.874852 5.190829 5.191035 3.066581 19 H 3.921190 3.921052 4.365032 4.365191 2.944137 20 C 2.400360 1.386966 2.140228 3.384698 2.876782 21 H 3.378713 2.151101 2.467704 4.272072 3.492258 22 C 1.386950 2.400347 3.384689 2.140224 3.198633 23 H 2.151078 3.378702 4.272069 2.467684 3.956565 6 7 8 9 10 6 H 0.000000 7 C 2.211450 0.000000 8 H 2.684830 1.076816 0.000000 9 C 3.504684 3.202832 4.057618 0.000000 10 H 4.443068 4.280741 5.086369 1.097957 0.000000 11 H 3.524536 3.326149 4.333283 1.094826 1.747592 12 C 4.057709 2.844932 3.504609 1.557670 2.182341 13 H 4.333265 2.788045 3.524358 2.210425 2.908622 14 H 5.086500 3.892517 4.443041 2.182340 2.283602 15 O 3.241446 1.392878 2.083875 3.611860 4.665936 16 O 2.083870 2.265154 3.241489 3.077181 4.065415 17 C 3.210604 2.263950 3.210634 3.432398 4.428062 18 H 3.852908 3.066539 3.852959 4.500853 5.468051 19 H 3.939849 2.944128 3.939842 3.088474 3.931065 20 C 2.893566 3.198655 3.485627 2.516431 2.986251 21 H 3.169768 3.956563 4.089994 3.488799 3.840345 22 C 3.485707 2.876897 2.893537 2.919557 3.482860 23 H 4.090072 3.492389 3.169774 4.005961 4.520015 11 12 13 14 15 11 H 0.000000 12 C 2.210420 0.000000 13 H 2.367201 1.094829 0.000000 14 H 2.908531 1.097959 1.747588 0.000000 15 O 3.419651 3.077202 2.501684 4.065425 0.000000 16 O 2.501763 3.611891 3.419619 4.665938 2.296080 17 C 2.827510 3.432426 2.827478 4.428042 1.424941 18 H 3.803744 4.500876 3.803707 5.468021 2.073194 19 H 2.346383 3.088493 2.346379 3.931006 2.074709 20 C 3.381637 2.919593 3.842610 3.483012 4.371287 21 H 4.283860 4.005996 4.923589 4.520178 5.232739 22 C 3.842633 2.516446 3.381609 2.986382 3.984741 23 H 4.923618 3.488811 4.283831 3.840479 4.654953 16 17 18 19 20 16 O 0.000000 17 C 1.424932 0.000000 18 H 2.073196 1.098181 0.000000 19 H 2.074713 1.099011 1.799682 0.000000 20 C 3.984686 4.707579 5.721840 4.899457 0.000000 21 H 4.654873 5.546665 6.499579 5.835747 1.087507 22 C 4.371311 4.707619 5.721882 4.899484 1.406881 23 H 5.232781 5.546727 6.499647 5.835790 2.164150 21 22 23 21 H 0.000000 22 C 2.164152 0.000000 23 H 2.488397 1.087509 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.191458 1.364032 0.078477 2 6 0 -1.191230 -1.364021 0.078689 3 1 0 -1.086645 -2.443558 -0.012290 4 1 0 -1.086941 2.443553 -0.012761 5 6 0 0.755729 -0.694937 -0.972146 6 1 0 0.500887 -1.342576 -1.793830 7 6 0 0.755765 0.694744 -0.972323 8 1 0 0.500754 1.342254 -1.794049 9 6 0 -0.787494 -0.778681 1.416296 10 1 0 -1.501389 -1.141592 2.167401 11 1 0 0.185565 -1.183390 1.712961 12 6 0 -0.787533 0.778989 1.416144 13 1 0 0.185544 1.183811 1.712608 14 1 0 -1.501344 1.142009 2.167279 15 8 0 1.813044 1.148046 -0.186967 16 8 0 1.813078 -1.148034 -0.186715 17 6 0 2.402606 0.000076 0.417216 18 1 0 3.486148 0.000079 0.238506 19 1 0 2.200053 0.000201 1.497400 20 6 0 -2.110242 -0.703576 -0.723124 21 1 0 -2.653209 -1.244435 -1.494701 22 6 0 -2.110317 0.703305 -0.723252 23 1 0 -2.653344 1.243962 -1.494930 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9116313 1.0146858 0.9502325 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.8571015261 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.00D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\tyl214\TS lab\Exercise 2\TS_J_631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000060 0.000164 -0.000014 Ang= 0.02 deg. 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(RB3LYP) = -500.506565014 A.U. after 8 cycles NFock= 8 Conv=0.81D-08 -V/T= 2.0093 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 0.000020019 -0.000009608 -0.000007023 2 6 0.000012131 0.000011440 -0.000004801 3 1 -0.000003345 -0.000000335 -0.000003430 4 1 -0.000005480 0.000000774 -0.000002099 5 6 -0.000000711 -0.000038306 0.000015281 6 1 0.000001795 -0.000001351 -0.000001308 7 6 -0.000012416 0.000039192 0.000018732 8 1 0.000004714 0.000001382 -0.000003829 9 6 -0.000008085 -0.000006595 0.000010947 10 1 0.000003939 0.000001096 0.000001107 11 1 0.000012511 -0.000005762 -0.000008098 12 6 -0.000008217 0.000006065 0.000013644 13 1 0.000011266 0.000005534 -0.000008873 14 1 0.000004018 -0.000001317 0.000000840 15 8 0.000019833 -0.000054868 0.000018798 16 8 0.000017570 0.000054658 0.000019728 17 6 -0.000048331 -0.000000602 -0.000039918 18 1 -0.000000702 -0.000000415 -0.000004076 19 1 -0.000013562 0.000000030 -0.000007120 20 6 -0.000000963 0.000015256 -0.000002136 21 1 0.000000874 0.000001007 -0.000001505 22 6 -0.000007430 -0.000016073 -0.000003676 23 1 0.000000569 -0.000001202 -0.000001183 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054868 RMS 0.000016122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000046649 RMS 0.000006596 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.04005 0.00053 0.00107 0.00207 0.00372 Eigenvalues --- 0.00541 0.01372 0.01428 0.01475 0.01480 Eigenvalues --- 0.01780 0.01954 0.02286 0.02329 0.02498 Eigenvalues --- 0.02858 0.03064 0.03281 0.03283 0.03656 Eigenvalues --- 0.04016 0.04246 0.04684 0.04934 0.05223 Eigenvalues --- 0.05231 0.05355 0.05419 0.06065 0.06359 Eigenvalues --- 0.08154 0.08262 0.08778 0.09277 0.11103 Eigenvalues --- 0.11644 0.12034 0.12652 0.15398 0.16156 Eigenvalues --- 0.16859 0.18782 0.22887 0.23764 0.25386 Eigenvalues --- 0.25875 0.27419 0.28170 0.29651 0.30200 Eigenvalues --- 0.30796 0.31873 0.33141 0.33768 0.34975 Eigenvalues --- 0.34996 0.35867 0.35956 0.38579 0.38710 Eigenvalues --- 0.40514 0.40818 0.43024 Eigenvectors required to have negative eigenvalues: R6 R2 D54 D56 D59 1 0.56580 0.56553 -0.17005 0.16970 0.14716 D63 R10 D52 D50 D48 1 -0.14686 -0.13245 -0.11562 0.11517 -0.10577 RFO step: Lambda0=1.640531818D-08 Lambda=-9.08468123D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00033733 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05678 0.00000 0.00000 0.00001 0.00001 2.05678 R2 4.36842 -0.00001 0.00000 -0.00045 -0.00045 4.36797 R3 2.86266 0.00000 0.00000 0.00006 0.00006 2.86271 R4 2.62096 0.00001 0.00000 0.00000 0.00000 2.62096 R5 2.05678 0.00000 0.00000 0.00000 0.00000 2.05678 R6 4.36792 -0.00001 0.00000 0.00115 0.00115 4.36906 R7 2.86268 0.00000 0.00000 -0.00002 -0.00002 2.86267 R8 2.62099 0.00001 0.00000 -0.00010 -0.00010 2.62089 R9 2.03490 0.00000 0.00000 -0.00002 -0.00002 2.03488 R10 2.62612 0.00001 0.00000 0.00001 0.00001 2.62613 R11 2.63221 -0.00001 0.00000 -0.00012 -0.00012 2.63209 R12 2.03489 0.00000 0.00000 0.00002 0.00002 2.03490 R13 2.63216 -0.00001 0.00000 0.00005 0.00005 2.63221 R14 2.07484 0.00000 0.00000 0.00000 0.00000 2.07483 R15 2.06892 0.00000 0.00000 0.00003 0.00003 2.06895 R16 2.94357 0.00000 0.00000 0.00004 0.00004 2.94361 R17 4.43402 -0.00001 0.00000 -0.00288 -0.00288 4.43114 R18 2.06893 0.00000 0.00000 0.00001 0.00001 2.06894 R19 2.07484 0.00000 0.00000 -0.00002 -0.00002 2.07483 R20 4.43401 -0.00001 0.00000 -0.00281 -0.00281 4.43120 R21 2.69275 -0.00005 0.00000 -0.00023 -0.00023 2.69252 R22 2.69273 -0.00005 0.00000 -0.00017 -0.00017 2.69256 R23 2.07526 0.00000 0.00000 -0.00001 -0.00001 2.07525 R24 2.07683 -0.00001 0.00000 0.00001 0.00001 2.07684 R25 2.05509 0.00000 0.00000 0.00001 0.00001 2.05510 R26 2.65862 -0.00001 0.00000 0.00000 0.00000 2.65862 R27 2.05509 0.00000 0.00000 0.00000 0.00000 2.05509 A1 1.73977 0.00000 0.00000 0.00003 0.00003 1.73980 A2 2.01692 0.00000 0.00000 -0.00003 -0.00003 2.01689 A3 2.08021 0.00000 0.00000 -0.00007 -0.00007 2.08013 A4 1.63582 0.00000 0.00000 0.00004 0.00004 1.63585 A5 1.72882 0.00000 0.00000 0.00014 0.00014 1.72896 A6 2.09799 0.00000 0.00000 0.00002 0.00001 2.09800 A7 1.73977 0.00000 0.00000 0.00003 0.00003 1.73980 A8 2.01689 0.00000 0.00000 0.00005 0.00005 2.01694 A9 2.08019 0.00000 0.00000 -0.00002 -0.00002 2.08017 A10 1.63593 0.00000 0.00000 -0.00032 -0.00032 1.63561 A11 1.72892 0.00000 0.00000 -0.00018 -0.00018 1.72874 A12 2.09793 0.00000 0.00000 0.00019 0.00019 2.09812 A13 1.54426 0.00000 0.00000 -0.00029 -0.00029 1.54397 A14 1.86455 0.00000 0.00000 -0.00020 -0.00020 1.86436 A15 1.86386 0.00001 0.00000 -0.00001 -0.00001 1.86386 A16 2.21598 0.00000 0.00000 0.00021 0.00021 2.21619 A17 1.99795 0.00001 0.00000 0.00008 0.00008 1.99804 A18 1.90217 -0.00001 0.00000 0.00002 0.00002 1.90219 A19 1.86444 0.00000 0.00000 0.00015 0.00015 1.86460 A20 1.54409 0.00000 0.00000 0.00024 0.00024 1.54433 A21 1.86384 0.00001 0.00000 0.00007 0.00007 1.86391 A22 2.21606 0.00000 0.00000 -0.00005 -0.00005 2.21601 A23 1.90222 -0.00001 0.00000 -0.00014 -0.00014 1.90208 A24 1.99801 0.00001 0.00000 -0.00009 -0.00009 1.99792 A25 1.87868 0.00000 0.00000 0.00009 0.00009 1.87877 A26 1.91060 -0.00001 0.00000 -0.00010 -0.00010 1.91050 A27 1.96742 0.00000 0.00000 -0.00002 -0.00002 1.96740 A28 1.84454 0.00000 0.00000 -0.00001 -0.00001 1.84453 A29 1.90772 0.00000 0.00000 0.00001 0.00001 1.90772 A30 1.94949 0.00000 0.00000 0.00003 0.00003 1.94952 A31 2.15520 -0.00001 0.00000 -0.00015 -0.00015 2.15505 A32 1.96741 0.00000 0.00000 0.00000 0.00000 1.96741 A33 1.91060 -0.00001 0.00000 -0.00010 -0.00010 1.91050 A34 1.87870 0.00000 0.00000 0.00003 0.00003 1.87872 A35 1.94949 0.00000 0.00000 0.00002 0.00002 1.94951 A36 1.90772 0.00000 0.00000 0.00001 0.00001 1.90773 A37 1.84453 0.00000 0.00000 0.00004 0.00004 1.84456 A38 2.15523 -0.00001 0.00000 -0.00026 -0.00026 2.15497 A39 1.86601 0.00001 0.00000 -0.00001 -0.00001 1.86600 A40 1.86602 0.00001 0.00000 -0.00004 -0.00004 1.86598 A41 1.87364 0.00001 0.00000 0.00001 0.00001 1.87365 A42 1.91689 0.00000 0.00000 0.00003 0.00003 1.91692 A43 1.91813 0.00000 0.00000 0.00001 0.00001 1.91814 A44 1.91690 0.00000 0.00000 -0.00002 -0.00002 1.91689 A45 1.91815 0.00000 0.00000 -0.00004 -0.00004 1.91811 A46 1.91962 0.00000 0.00000 0.00002 0.00002 1.91964 A47 1.05746 0.00001 0.00000 0.00079 0.00079 1.05825 A48 1.82190 0.00000 0.00000 0.00052 0.00052 1.82242 A49 1.82187 0.00000 0.00000 0.00061 0.00061 1.82248 A50 2.09921 0.00000 0.00000 -0.00004 -0.00004 2.09917 A51 2.06720 0.00000 0.00000 0.00007 0.00007 2.06728 A52 2.09122 0.00000 0.00000 -0.00002 -0.00002 2.09120 A53 2.06724 0.00000 0.00000 -0.00004 -0.00004 2.06720 A54 2.09919 0.00000 0.00000 0.00002 0.00002 2.09921 A55 2.09121 0.00000 0.00000 0.00000 0.00000 2.09122 D1 -3.11312 0.00000 0.00000 -0.00001 -0.00001 -3.11313 D2 -0.87300 0.00000 0.00000 0.00005 0.00005 -0.87295 D3 1.13662 0.00001 0.00000 0.00004 0.00004 1.13666 D4 1.13280 0.00000 0.00000 0.00001 0.00001 1.13280 D5 -2.91027 0.00000 0.00000 0.00007 0.00007 -2.91021 D6 -0.90065 0.00001 0.00000 0.00006 0.00006 -0.90059 D7 -0.98592 0.00000 0.00000 -0.00004 -0.00004 -0.98596 D8 1.25420 0.00000 0.00000 0.00002 0.00002 1.25422 D9 -3.01936 0.00001 0.00000 0.00001 0.00001 -3.01935 D10 -3.01247 0.00000 0.00000 -0.00008 -0.00008 -3.01255 D11 -0.83129 0.00000 0.00000 -0.00012 -0.00012 -0.83141 D12 1.16557 0.00000 0.00000 -0.00011 -0.00011 1.16546 D13 -1.22196 0.00000 0.00000 -0.00002 -0.00002 -1.22199 D14 0.95922 0.00000 0.00000 -0.00007 -0.00007 0.95916 D15 2.95608 0.00000 0.00000 -0.00006 -0.00006 2.95602 D16 0.57104 0.00000 0.00000 0.00016 0.00016 0.57120 D17 2.75222 0.00000 0.00000 0.00012 0.00012 2.75234 D18 -1.53410 0.00000 0.00000 0.00012 0.00013 -1.53398 D19 2.99645 0.00000 0.00000 0.00018 0.00018 2.99664 D20 0.09614 0.00000 0.00000 0.00029 0.00029 0.09643 D21 1.13762 0.00000 0.00000 0.00008 0.00008 1.13770 D22 -1.76270 0.00000 0.00000 0.00019 0.00019 -1.76250 D23 -0.60289 0.00000 0.00000 -0.00005 -0.00005 -0.60294 D24 2.77998 0.00000 0.00000 0.00006 0.00006 2.78004 D25 0.87305 0.00000 0.00000 -0.00018 -0.00018 0.87287 D26 3.11316 0.00000 0.00000 -0.00010 -0.00010 3.11306 D27 -1.13657 -0.00001 0.00000 -0.00017 -0.00017 -1.13675 D28 2.91032 0.00000 0.00000 -0.00020 -0.00020 2.91012 D29 -1.13275 0.00000 0.00000 -0.00012 -0.00012 -1.13288 D30 0.90070 -0.00001 0.00000 -0.00019 -0.00019 0.90050 D31 -1.25416 0.00000 0.00000 -0.00011 -0.00011 -1.25428 D32 0.98595 0.00000 0.00000 -0.00004 -0.00004 0.98591 D33 3.01940 -0.00001 0.00000 -0.00011 -0.00011 3.01929 D34 -1.16557 0.00000 0.00000 0.00010 0.00010 -1.16547 D35 0.83130 0.00000 0.00000 0.00009 0.00009 0.83139 D36 3.01248 0.00000 0.00000 0.00004 0.00004 3.01253 D37 -2.95613 0.00000 0.00000 0.00022 0.00022 -2.95591 D38 -0.95927 0.00000 0.00000 0.00021 0.00021 -0.95906 D39 1.22192 0.00000 0.00000 0.00016 0.00016 1.22208 D40 1.53387 0.00000 0.00000 0.00060 0.00060 1.53447 D41 -2.75245 0.00000 0.00000 0.00059 0.00059 -2.75186 D42 -0.57126 0.00000 0.00000 0.00054 0.00054 -0.57072 D43 -0.09629 0.00000 0.00000 0.00020 0.00020 -0.09610 D44 -2.99654 0.00000 0.00000 0.00009 0.00009 -2.99645 D45 1.76260 0.00000 0.00000 0.00011 0.00011 1.76271 D46 -1.13765 0.00000 0.00000 0.00001 0.00001 -1.13764 D47 -2.77989 0.00000 0.00000 -0.00034 -0.00034 -2.78023 D48 0.60304 0.00000 0.00000 -0.00044 -0.00044 0.60260 D49 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D50 -1.76473 0.00000 0.00000 -0.00040 -0.00040 -1.76513 D51 2.00777 0.00001 0.00000 0.00011 0.00011 2.00789 D52 1.76499 0.00000 0.00000 -0.00044 -0.00044 1.76455 D53 0.00027 0.00000 0.00000 -0.00085 -0.00085 -0.00058 D54 -2.51041 0.00000 0.00000 -0.00034 -0.00034 -2.51075 D55 -2.00785 -0.00001 0.00000 0.00012 0.00012 -2.00773 D56 2.51061 -0.00001 0.00000 -0.00030 -0.00030 2.51031 D57 -0.00007 0.00000 0.00000 0.00021 0.00021 0.00015 D58 -1.91025 0.00000 0.00000 0.00059 0.00059 -1.90966 D59 2.69503 -0.00001 0.00000 0.00090 0.00090 2.69593 D60 0.09804 0.00000 0.00000 0.00037 0.00037 0.09840 D61 1.91025 0.00000 0.00000 -0.00056 -0.00056 1.90968 D62 -0.09793 0.00000 0.00000 -0.00071 -0.00071 -0.09864 D63 -2.69522 0.00001 0.00000 -0.00029 -0.00029 -2.69551 D64 1.77404 0.00000 0.00000 0.00088 0.00088 1.77492 D65 -2.49040 0.00000 0.00000 0.00094 0.00094 -2.48947 D66 -0.41750 0.00000 0.00000 0.00096 0.00096 -0.41654 D67 0.00012 0.00000 0.00000 -0.00038 -0.00038 -0.00026 D68 -2.15970 0.00001 0.00000 -0.00027 -0.00027 -2.15997 D69 2.08856 0.00000 0.00000 -0.00033 -0.00033 2.08823 D70 -2.08830 0.00000 0.00000 -0.00049 -0.00049 -2.08879 D71 2.03506 0.00000 0.00000 -0.00038 -0.00038 2.03469 D72 0.00014 0.00000 0.00000 -0.00044 -0.00044 -0.00030 D73 2.15995 -0.00001 0.00000 -0.00051 -0.00051 2.15944 D74 0.00012 0.00000 0.00000 -0.00039 -0.00039 -0.00027 D75 -2.03480 0.00000 0.00000 -0.00046 -0.00046 -2.03526 D76 0.45145 0.00000 0.00000 -0.00075 -0.00075 0.45070 D77 -1.26974 0.00000 0.00000 -0.00132 -0.00132 -1.27106 D78 -1.77423 0.00000 0.00000 -0.00031 -0.00031 -1.77453 D79 0.41730 0.00000 0.00000 -0.00036 -0.00036 0.41694 D80 2.49020 0.00000 0.00000 -0.00031 -0.00031 2.48989 D81 -0.45136 0.00000 0.00000 0.00048 0.00048 -0.45088 D82 1.26988 0.00000 0.00000 0.00090 0.00090 1.27078 D83 0.15678 0.00000 0.00000 0.00094 0.00094 0.15772 D84 2.24023 0.00000 0.00000 0.00093 0.00093 2.24116 D85 -1.92886 0.00000 0.00000 0.00098 0.00098 -1.92788 D86 -0.15682 0.00000 0.00000 -0.00081 -0.00081 -0.15763 D87 -2.24026 0.00000 0.00000 -0.00083 -0.00083 -2.24109 D88 1.92881 0.00000 0.00000 -0.00082 -0.00082 1.92800 D89 1.57688 0.00001 0.00000 0.00049 0.00049 1.57737 D90 0.48138 0.00000 0.00000 -0.00052 -0.00052 0.48086 D91 -0.48138 0.00000 0.00000 0.00050 0.00050 -0.48088 D92 -1.57688 -0.00001 0.00000 -0.00050 -0.00050 -1.57738 D93 -2.59386 0.00000 0.00000 0.00054 0.00054 -2.59332 D94 2.59383 0.00000 0.00000 -0.00047 -0.00047 2.59336 D95 -0.00007 0.00000 0.00000 0.00021 0.00021 0.00015 D96 2.90138 0.00000 0.00000 0.00010 0.00010 2.90148 D97 -2.90145 0.00000 0.00000 0.00011 0.00011 -2.90134 D98 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.002571 0.001800 NO RMS Displacement 0.000337 0.001200 YES Predicted change in Energy=-3.722037D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.173397 1.364065 0.115405 2 6 0 -1.174053 -1.364000 0.114569 3 1 0 -1.072713 -2.443511 0.019687 4 1 0 -1.071775 2.443627 0.021391 5 6 0 0.738584 -0.694533 -0.998543 6 1 0 0.457039 -1.341896 -1.811670 7 6 0 0.738597 0.695154 -0.997944 8 1 0 0.457498 1.343076 -1.810798 9 6 0 -0.726769 -0.779351 1.438546 10 1 0 -1.415724 -1.142516 2.212470 11 1 0 0.255435 -1.184362 1.702974 12 6 0 -0.726588 0.778343 1.439098 13 1 0 0.255637 1.182927 1.704077 14 1 0 -1.415688 1.141126 2.213065 15 8 0 1.820828 1.147870 -0.246942 16 8 0 1.820606 -1.148048 -0.247836 17 6 0 2.428893 -0.000363 0.337810 18 1 0 3.506284 -0.000400 0.125173 19 1 0 2.260327 -0.000790 1.423820 20 6 0 -2.118136 -0.702941 -0.656949 21 1 0 -2.685831 -1.243334 -1.410856 22 6 0 -2.117890 0.703940 -0.656474 23 1 0 -2.685390 1.245050 -1.410008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.728065 0.000000 3 H 3.810109 1.088401 0.000000 4 H 1.088403 3.810140 4.887138 0.000000 5 C 3.022313 2.312008 2.715973 3.763738 0.000000 6 H 3.700562 2.524152 2.628224 4.475218 1.076810 7 C 2.311430 3.022586 3.763991 2.715447 1.389687 8 H 2.523988 3.700980 4.475540 2.628081 2.211474 9 C 2.558204 1.514858 2.214106 3.537647 2.844971 10 H 3.277095 2.123358 2.572652 4.216580 3.892600 11 H 3.325119 2.144466 2.486541 4.213255 2.787752 12 C 1.514883 2.558171 3.537636 2.214095 3.202841 13 H 2.144488 3.325265 4.213399 2.486527 3.325997 14 H 2.123343 3.276848 4.216415 2.572590 4.280767 15 O 3.023808 3.925492 4.619705 3.180903 2.265084 16 O 3.925138 3.024227 3.181365 4.619359 1.392842 17 C 3.858448 3.858828 4.281519 4.281108 2.263814 18 H 4.874554 4.874943 5.191062 5.190633 3.066713 19 H 3.919852 3.920133 4.364359 4.364045 2.943608 20 C 2.400328 1.386915 2.140171 3.384658 2.877083 21 H 3.378677 2.151036 2.467596 4.272024 3.492535 22 C 1.386950 2.400356 3.384676 2.140180 3.198777 23 H 2.151086 3.378700 4.272029 2.467639 3.956625 6 7 8 9 10 6 H 0.000000 7 C 2.211559 0.000000 8 H 2.684972 1.076825 0.000000 9 C 3.504535 3.202803 4.057761 0.000000 10 H 4.443050 4.280758 5.086631 1.097955 0.000000 11 H 3.523944 3.325806 4.333055 1.094843 1.747601 12 C 4.057571 2.844796 3.504684 1.557694 2.182364 13 H 4.333102 2.787847 3.524308 2.210467 2.908538 14 H 5.086354 3.892354 4.443094 2.182365 2.283641 15 O 3.241485 1.392903 2.083848 3.611828 4.665816 16 O 2.083859 2.265126 3.241390 3.077165 4.065337 17 C 3.210635 2.263864 3.210567 3.431712 4.427182 18 H 3.853423 3.066803 3.853312 4.500051 5.466937 19 H 3.939392 2.943627 3.939407 3.086927 3.929231 20 C 2.893643 3.198730 3.485892 2.516514 2.986666 21 H 3.169858 3.956632 4.090231 3.488882 3.840811 22 C 3.485710 2.876838 2.893714 2.919671 3.483285 23 H 4.090046 3.492258 3.169856 4.006077 4.520494 11 12 13 14 15 11 H 0.000000 12 C 2.210478 0.000000 13 H 2.367289 1.094837 0.000000 14 H 2.908735 1.097950 1.747611 0.000000 15 O 3.419346 3.077110 2.501505 4.065306 0.000000 16 O 2.501347 3.611776 3.419435 4.665828 2.295917 17 C 2.826560 3.431658 2.826642 4.427232 1.424821 18 H 3.802531 4.500006 3.802619 5.467009 2.073103 19 H 2.344858 3.086899 2.344891 3.929372 2.074614 20 C 3.381545 2.919593 3.842622 3.482958 4.371389 21 H 4.283744 4.006002 4.923595 4.520146 5.232831 22 C 3.842571 2.516482 3.381606 2.986382 3.984757 23 H 4.923530 3.488858 4.283809 3.840522 4.654907 16 17 18 19 20 16 O 0.000000 17 C 1.424842 0.000000 18 H 2.073100 1.098175 0.000000 19 H 2.074606 1.099015 1.799693 0.000000 20 C 3.984869 4.707296 5.721834 4.898322 0.000000 21 H 4.655069 5.546459 6.499736 5.834705 1.087510 22 C 4.371337 4.707215 5.721748 4.898270 1.406880 23 H 5.232739 5.546333 6.499597 5.834622 2.164149 21 22 23 21 H 0.000000 22 C 2.164145 0.000000 23 H 2.488384 1.087506 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.191174 1.364020 0.078862 2 6 0 -1.191656 -1.364045 0.078446 3 1 0 -1.087253 -2.443564 -0.012946 4 1 0 -1.086634 2.443574 -0.012002 5 6 0 0.755823 -0.694643 -0.972558 6 1 0 0.500664 -1.342152 -1.794231 7 6 0 0.755742 0.695044 -0.972183 8 1 0 0.500950 1.342820 -1.793778 9 6 0 -0.787304 -0.779158 1.416056 10 1 0 -1.500823 -1.142240 2.167433 11 1 0 0.185890 -1.184069 1.712065 12 6 0 -0.787224 0.778536 1.416362 13 1 0 0.185929 1.183220 1.712792 14 1 0 -1.500929 1.141401 2.167661 15 8 0 1.813184 1.147944 -0.186767 16 8 0 1.813114 -1.147974 -0.187298 17 6 0 2.402150 -0.000160 0.417462 18 1 0 3.485835 -0.000168 0.239657 19 1 0 2.198673 -0.000423 1.497476 20 6 0 -2.110421 -0.703164 -0.723203 21 1 0 -2.653496 -1.243711 -1.494926 22 6 0 -2.110266 0.703716 -0.722948 23 1 0 -2.653216 1.244673 -1.494466 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9116158 1.0147199 0.9502814 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.8660532019 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.00D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\tyl214\TS lab\Exercise 2\TS_J_631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000160 -0.000016 0.000037 Ang= -0.02 deg. 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(RB3LYP) = -500.506565047 A.U. after 7 cycles NFock= 7 Conv=0.48D-08 -V/T= 2.0093 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 -0.000007885 -0.000002682 0.000003438 2 6 0.000009249 -0.000001686 -0.000001548 3 1 -0.000002007 -0.000000324 0.000000220 4 1 0.000002571 -0.000000597 -0.000002690 5 6 -0.000015687 -0.000000944 0.000002229 6 1 0.000001942 -0.000000307 -0.000002312 7 6 0.000009886 -0.000000563 -0.000006002 8 1 -0.000004276 0.000000249 0.000002927 9 6 0.000000333 0.000000552 0.000003737 10 1 0.000000098 0.000000118 0.000000139 11 1 -0.000001110 -0.000000408 -0.000001527 12 6 0.000000702 0.000000696 -0.000001623 13 1 0.000001367 0.000000846 -0.000000040 14 1 -0.000000080 0.000000188 0.000000765 15 8 -0.000002134 0.000006127 -0.000000520 16 8 0.000003462 -0.000005519 -0.000001973 17 6 0.000005739 0.000000796 0.000002680 18 1 -0.000000218 0.000000938 -0.000000589 19 1 -0.000001592 -0.000000055 0.000000907 20 6 -0.000007572 0.000000307 -0.000000530 21 1 -0.000000056 0.000000340 0.000000302 22 6 0.000006715 0.000001802 0.000002351 23 1 0.000000555 0.000000126 -0.000000341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015687 RMS 0.000003579 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005348 RMS 0.000001127 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03934 0.00042 0.00117 0.00210 0.00390 Eigenvalues --- 0.00537 0.01372 0.01420 0.01473 0.01480 Eigenvalues --- 0.01770 0.01955 0.02287 0.02327 0.02500 Eigenvalues --- 0.02856 0.03065 0.03279 0.03285 0.03656 Eigenvalues --- 0.04017 0.04246 0.04684 0.04928 0.05223 Eigenvalues --- 0.05230 0.05355 0.05412 0.06056 0.06359 Eigenvalues --- 0.08154 0.08264 0.08780 0.09285 0.11103 Eigenvalues --- 0.11644 0.12034 0.12652 0.15399 0.16159 Eigenvalues --- 0.16859 0.18792 0.22907 0.23764 0.25386 Eigenvalues --- 0.25874 0.27422 0.28169 0.29651 0.30200 Eigenvalues --- 0.30796 0.31874 0.33142 0.33775 0.34975 Eigenvalues --- 0.34996 0.35867 0.35956 0.38579 0.38710 Eigenvalues --- 0.40514 0.40820 0.43024 Eigenvectors required to have negative eigenvalues: R2 R6 D56 D54 D63 1 0.56590 0.56428 0.17058 -0.17005 -0.14818 D59 R10 D50 D52 D23 1 0.14759 -0.13189 0.11600 -0.11511 0.10656 RFO step: Lambda0=6.537808489D-12 Lambda=-2.90846602D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00035270 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05678 0.00000 0.00000 -0.00001 -0.00001 2.05677 R2 4.36797 0.00000 0.00000 0.00155 0.00155 4.36952 R3 2.86271 0.00000 0.00000 -0.00007 -0.00007 2.86265 R4 2.62096 0.00000 0.00000 -0.00010 -0.00010 2.62085 R5 2.05678 0.00000 0.00000 0.00001 0.00001 2.05678 R6 4.36906 0.00000 0.00000 -0.00148 -0.00148 4.36758 R7 2.86267 0.00000 0.00000 0.00007 0.00007 2.86274 R8 2.62089 0.00000 0.00000 0.00010 0.00010 2.62099 R9 2.03488 0.00000 0.00000 0.00004 0.00004 2.03491 R10 2.62613 0.00000 0.00000 0.00001 0.00001 2.62614 R11 2.63209 0.00000 0.00000 0.00019 0.00019 2.63228 R12 2.03490 0.00000 0.00000 -0.00004 -0.00004 2.03486 R13 2.63221 0.00000 0.00000 -0.00016 -0.00016 2.63205 R14 2.07483 0.00000 0.00000 -0.00001 -0.00001 2.07482 R15 2.06895 0.00000 0.00000 -0.00002 -0.00002 2.06893 R16 2.94361 0.00000 0.00000 0.00000 0.00000 2.94362 R17 4.43114 0.00000 0.00000 -0.00261 -0.00261 4.42853 R18 2.06894 0.00000 0.00000 0.00001 0.00001 2.06896 R19 2.07483 0.00000 0.00000 0.00001 0.00001 2.07484 R20 4.43120 0.00000 0.00000 -0.00250 -0.00250 4.42870 R21 2.69252 0.00000 0.00000 0.00007 0.00007 2.69259 R22 2.69256 0.00001 0.00000 -0.00003 -0.00003 2.69253 R23 2.07525 0.00000 0.00000 -0.00004 -0.00004 2.07521 R24 2.07684 0.00000 0.00000 0.00003 0.00003 2.07686 R25 2.05510 0.00000 0.00000 -0.00001 -0.00001 2.05509 R26 2.65862 0.00000 0.00000 0.00001 0.00001 2.65863 R27 2.05509 0.00000 0.00000 0.00001 0.00001 2.05510 A1 1.73980 0.00000 0.00000 -0.00005 -0.00005 1.73975 A2 2.01689 0.00000 0.00000 0.00008 0.00008 2.01697 A3 2.08013 0.00000 0.00000 0.00007 0.00007 2.08020 A4 1.63585 0.00000 0.00000 -0.00030 -0.00030 1.63556 A5 1.72896 0.00000 0.00000 -0.00031 -0.00031 1.72864 A6 2.09800 0.00000 0.00000 0.00015 0.00015 2.09815 A7 1.73980 0.00000 0.00000 0.00003 0.00003 1.73983 A8 2.01694 0.00000 0.00000 -0.00007 -0.00007 2.01687 A9 2.08017 0.00000 0.00000 -0.00006 -0.00006 2.08011 A10 1.63561 0.00000 0.00000 0.00032 0.00032 1.63593 A11 1.72874 0.00000 0.00000 0.00031 0.00031 1.72904 A12 2.09812 0.00000 0.00000 -0.00016 -0.00016 2.09796 A13 1.54397 0.00000 0.00000 0.00050 0.00050 1.54447 A14 1.86436 0.00000 0.00000 0.00034 0.00034 1.86470 A15 1.86386 0.00000 0.00000 0.00022 0.00022 1.86407 A16 2.21619 0.00000 0.00000 -0.00026 -0.00026 2.21593 A17 1.99804 0.00000 0.00000 -0.00021 -0.00021 1.99783 A18 1.90219 0.00000 0.00000 -0.00019 -0.00019 1.90200 A19 1.86460 0.00000 0.00000 -0.00035 -0.00035 1.86425 A20 1.54433 0.00000 0.00000 -0.00056 -0.00056 1.54377 A21 1.86391 0.00000 0.00000 0.00002 0.00002 1.86394 A22 2.21601 0.00000 0.00000 0.00026 0.00026 2.21627 A23 1.90208 0.00000 0.00000 0.00016 0.00016 1.90224 A24 1.99792 0.00000 0.00000 0.00014 0.00014 1.99806 A25 1.87877 0.00000 0.00000 -0.00003 -0.00003 1.87873 A26 1.91050 0.00000 0.00000 -0.00004 -0.00004 1.91046 A27 1.96740 0.00000 0.00000 0.00002 0.00002 1.96742 A28 1.84453 0.00000 0.00000 0.00004 0.00004 1.84458 A29 1.90772 0.00000 0.00000 0.00000 0.00000 1.90773 A30 1.94952 0.00000 0.00000 0.00001 0.00001 1.94953 A31 2.15505 0.00000 0.00000 -0.00034 -0.00034 2.15471 A32 1.96741 0.00000 0.00000 -0.00001 -0.00001 1.96740 A33 1.91050 0.00000 0.00000 -0.00001 -0.00001 1.91049 A34 1.87872 0.00000 0.00000 0.00005 0.00005 1.87878 A35 1.94951 0.00000 0.00000 0.00002 0.00002 1.94954 A36 1.90773 0.00000 0.00000 -0.00002 -0.00002 1.90771 A37 1.84456 0.00000 0.00000 -0.00003 -0.00003 1.84453 A38 2.15497 0.00000 0.00000 -0.00026 -0.00026 2.15471 A39 1.86600 0.00000 0.00000 -0.00010 -0.00010 1.86589 A40 1.86598 0.00000 0.00000 -0.00004 -0.00004 1.86594 A41 1.87365 0.00000 0.00000 -0.00005 -0.00005 1.87360 A42 1.91692 0.00000 0.00000 -0.00004 -0.00004 1.91687 A43 1.91814 0.00000 0.00000 -0.00005 -0.00005 1.91809 A44 1.91689 0.00000 0.00000 0.00004 0.00004 1.91693 A45 1.91811 0.00000 0.00000 0.00006 0.00006 1.91816 A46 1.91964 0.00000 0.00000 0.00004 0.00004 1.91968 A47 1.05825 0.00000 0.00000 0.00069 0.00069 1.05894 A48 1.82242 0.00000 0.00000 0.00082 0.00082 1.82325 A49 1.82248 0.00000 0.00000 0.00074 0.00074 1.82322 A50 2.09917 0.00000 0.00000 0.00005 0.00005 2.09922 A51 2.06728 0.00000 0.00000 -0.00011 -0.00011 2.06716 A52 2.09120 0.00000 0.00000 0.00002 0.00002 2.09122 A53 2.06720 0.00000 0.00000 0.00012 0.00012 2.06731 A54 2.09921 0.00000 0.00000 -0.00005 -0.00005 2.09916 A55 2.09122 0.00000 0.00000 -0.00002 -0.00002 2.09119 D1 -3.11313 0.00000 0.00000 0.00009 0.00009 -3.11304 D2 -0.87295 0.00000 0.00000 0.00009 0.00009 -0.87286 D3 1.13666 0.00000 0.00000 0.00006 0.00006 1.13673 D4 1.13280 0.00000 0.00000 0.00008 0.00008 1.13288 D5 -2.91021 0.00000 0.00000 0.00009 0.00009 -2.91012 D6 -0.90059 0.00000 0.00000 0.00005 0.00005 -0.90053 D7 -0.98596 0.00000 0.00000 0.00005 0.00005 -0.98591 D8 1.25422 0.00000 0.00000 0.00006 0.00006 1.25428 D9 -3.01935 0.00000 0.00000 0.00003 0.00003 -3.01932 D10 -3.01255 0.00000 0.00000 0.00013 0.00013 -3.01242 D11 -0.83141 0.00000 0.00000 0.00014 0.00014 -0.83127 D12 1.16546 0.00000 0.00000 0.00013 0.00013 1.16559 D13 -1.22199 0.00000 0.00000 -0.00007 -0.00007 -1.22205 D14 0.95916 0.00000 0.00000 -0.00005 -0.00005 0.95910 D15 2.95602 0.00000 0.00000 -0.00006 -0.00006 2.95596 D16 0.57120 0.00000 0.00000 -0.00059 -0.00059 0.57061 D17 2.75234 0.00000 0.00000 -0.00057 -0.00057 2.75177 D18 -1.53398 0.00000 0.00000 -0.00059 -0.00059 -1.53456 D19 2.99664 0.00000 0.00000 -0.00028 -0.00028 2.99636 D20 0.09643 0.00000 0.00000 -0.00048 -0.00048 0.09595 D21 1.13770 0.00000 0.00000 -0.00004 -0.00004 1.13766 D22 -1.76250 0.00000 0.00000 -0.00025 -0.00025 -1.76275 D23 -0.60294 0.00000 0.00000 0.00047 0.00047 -0.60247 D24 2.78004 0.00000 0.00000 0.00026 0.00026 2.78030 D25 0.87287 0.00000 0.00000 0.00011 0.00011 0.87298 D26 3.11306 0.00000 0.00000 0.00009 0.00009 3.11315 D27 -1.13675 0.00000 0.00000 0.00015 0.00015 -1.13660 D28 2.91012 0.00000 0.00000 0.00011 0.00011 2.91023 D29 -1.13288 0.00000 0.00000 0.00009 0.00009 -1.13278 D30 0.90050 0.00000 0.00000 0.00015 0.00015 0.90065 D31 -1.25428 0.00000 0.00000 0.00008 0.00008 -1.25420 D32 0.98591 0.00000 0.00000 0.00006 0.00006 0.98597 D33 3.01929 0.00000 0.00000 0.00011 0.00011 3.01940 D34 -1.16547 0.00000 0.00000 0.00010 0.00010 -1.16537 D35 0.83139 0.00000 0.00000 0.00011 0.00011 0.83150 D36 3.01253 0.00000 0.00000 0.00011 0.00011 3.01264 D37 -2.95591 0.00000 0.00000 -0.00008 -0.00008 -2.95599 D38 -0.95906 0.00000 0.00000 -0.00007 -0.00007 -0.95912 D39 1.22208 0.00000 0.00000 -0.00007 -0.00007 1.22201 D40 1.53447 0.00000 0.00000 -0.00061 -0.00061 1.53386 D41 -2.75186 0.00000 0.00000 -0.00059 -0.00059 -2.75245 D42 -0.57072 0.00000 0.00000 -0.00060 -0.00060 -0.57132 D43 -0.09610 0.00000 0.00000 -0.00048 -0.00048 -0.09658 D44 -2.99645 0.00000 0.00000 -0.00026 -0.00026 -2.99671 D45 1.76271 0.00000 0.00000 -0.00027 -0.00027 1.76243 D46 -1.13764 0.00000 0.00000 -0.00005 -0.00005 -1.13769 D47 -2.78023 0.00000 0.00000 0.00026 0.00025 -2.77998 D48 0.60260 0.00000 0.00000 0.00048 0.00048 0.60308 D49 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D50 -1.76513 0.00000 0.00000 0.00089 0.00089 -1.76424 D51 2.00789 0.00000 0.00000 -0.00010 -0.00010 2.00779 D52 1.76455 0.00000 0.00000 0.00080 0.00080 1.76536 D53 -0.00058 0.00000 0.00000 0.00171 0.00171 0.00113 D54 -2.51075 0.00000 0.00000 0.00073 0.00073 -2.51002 D55 -2.00773 0.00000 0.00000 -0.00036 -0.00036 -2.00810 D56 2.51031 0.00000 0.00000 0.00055 0.00055 2.51086 D57 0.00015 0.00000 0.00000 -0.00044 -0.00044 -0.00029 D58 -1.90966 0.00000 0.00000 0.00064 0.00064 -1.90902 D59 2.69593 0.00000 0.00000 0.00003 0.00003 2.69596 D60 0.09840 0.00000 0.00000 0.00106 0.00106 0.09946 D61 1.90968 0.00000 0.00000 -0.00067 -0.00067 1.90901 D62 -0.09864 0.00000 0.00000 -0.00036 -0.00036 -0.09899 D63 -2.69551 0.00000 0.00000 -0.00125 -0.00125 -2.69676 D64 1.77492 0.00000 0.00000 -0.00023 -0.00023 1.77470 D65 -2.48947 0.00000 0.00000 -0.00026 -0.00026 -2.48973 D66 -0.41654 0.00000 0.00000 -0.00023 -0.00023 -0.41677 D67 -0.00026 0.00000 0.00000 0.00062 0.00062 0.00036 D68 -2.15997 0.00000 0.00000 0.00062 0.00062 -2.15935 D69 2.08823 0.00000 0.00000 0.00066 0.00066 2.08889 D70 -2.08879 0.00000 0.00000 0.00065 0.00065 -2.08814 D71 2.03469 0.00000 0.00000 0.00065 0.00065 2.03534 D72 -0.00030 0.00000 0.00000 0.00069 0.00069 0.00039 D73 2.15944 0.00000 0.00000 0.00059 0.00059 2.16003 D74 -0.00027 0.00000 0.00000 0.00059 0.00059 0.00032 D75 -2.03526 0.00000 0.00000 0.00063 0.00063 -2.03463 D76 0.45070 0.00000 0.00000 0.00004 0.00004 0.45074 D77 -1.27106 0.00000 0.00000 -0.00050 -0.00050 -1.27156 D78 -1.77453 0.00000 0.00000 -0.00071 -0.00071 -1.77524 D79 0.41694 0.00000 0.00000 -0.00072 -0.00072 0.41623 D80 2.48989 0.00000 0.00000 -0.00075 -0.00075 2.48914 D81 -0.45088 0.00000 0.00000 0.00038 0.00038 -0.45050 D82 1.27078 0.00000 0.00000 0.00107 0.00107 1.27185 D83 0.15772 0.00000 0.00000 0.00100 0.00100 0.15872 D84 2.24116 0.00000 0.00000 0.00100 0.00100 2.24216 D85 -1.92788 0.00000 0.00000 0.00099 0.00099 -1.92690 D86 -0.15763 0.00000 0.00000 -0.00127 -0.00127 -0.15890 D87 -2.24109 0.00000 0.00000 -0.00121 -0.00121 -2.24230 D88 1.92800 0.00000 0.00000 -0.00133 -0.00133 1.92667 D89 1.57737 0.00000 0.00000 0.00048 0.00048 1.57784 D90 0.48086 0.00000 0.00000 -0.00049 -0.00049 0.48037 D91 -0.48088 0.00000 0.00000 0.00053 0.00053 -0.48035 D92 -1.57738 0.00000 0.00000 -0.00044 -0.00044 -1.57782 D93 -2.59332 0.00000 0.00000 0.00042 0.00042 -2.59290 D94 2.59336 0.00000 0.00000 -0.00055 -0.00055 2.59281 D95 0.00015 0.00000 0.00000 -0.00044 -0.00044 -0.00030 D96 2.90148 0.00000 0.00000 -0.00024 -0.00024 2.90124 D97 -2.90134 0.00000 0.00000 -0.00023 -0.00023 -2.90156 D98 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.002552 0.001800 NO RMS Displacement 0.000353 0.001200 YES Predicted change in Energy=-1.453889D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.173732 1.364220 0.115640 2 6 0 -1.173535 -1.363852 0.114354 3 1 0 -1.072217 -2.443376 0.019576 4 1 0 -1.072091 2.443765 0.021495 5 6 0 0.738352 -0.694689 -0.998603 6 1 0 0.457117 -1.341902 -1.811982 7 6 0 0.738824 0.695005 -0.998263 8 1 0 0.457190 1.343079 -1.810780 9 6 0 -0.726550 -0.779216 1.438483 10 1 0 -1.415689 -1.142430 2.212209 11 1 0 0.255596 -1.184225 1.703077 12 6 0 -0.726398 0.778480 1.439107 13 1 0 0.255922 1.183098 1.703710 14 1 0 -1.415176 1.141192 2.213404 15 8 0 1.821087 1.147690 -0.247444 16 8 0 1.820710 -1.148203 -0.248197 17 6 0 2.428561 -0.000570 0.337960 18 1 0 3.506121 -0.000647 0.126290 19 1 0 2.258977 -0.000857 1.423827 20 6 0 -2.118034 -0.702964 -0.656898 21 1 0 -2.685731 -1.243383 -1.410777 22 6 0 -2.117951 0.703920 -0.656327 23 1 0 -2.685579 1.244998 -1.409796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.728072 0.000000 3 H 3.810161 1.088403 0.000000 4 H 1.088398 3.810100 4.887142 0.000000 5 C 3.022699 2.311225 2.715282 3.764066 0.000000 6 H 3.701147 2.523940 2.628062 4.475644 1.076830 7 C 2.312250 3.022238 3.763682 2.716152 1.389694 8 H 2.524173 3.700389 4.475101 2.628201 2.211601 9 C 2.558164 1.514897 2.214094 3.537635 2.844726 10 H 3.276803 2.123361 2.572561 4.216406 3.892258 11 H 3.325283 2.144463 2.486508 4.213405 2.787790 12 C 1.514848 2.558219 3.537657 2.214115 3.202834 13 H 2.144454 3.325110 4.213262 2.486514 3.325855 14 H 2.123358 3.277140 4.216590 2.572717 4.280785 15 O 3.024509 3.925112 4.619336 3.181606 2.265152 16 O 3.925727 3.023814 3.180912 4.619878 1.392941 17 C 3.858574 3.857931 4.280668 4.281295 2.263848 18 H 4.874834 4.874182 5.190327 5.190969 3.067185 19 H 3.918964 3.918496 4.362874 4.363339 2.943105 20 C 2.400369 1.386968 2.140183 3.384689 2.876763 21 H 3.378711 2.151109 2.467655 4.272037 3.492176 22 C 1.386896 2.400323 3.384654 2.140170 3.198707 23 H 2.151011 3.378669 4.272019 2.467586 3.956610 6 7 8 9 10 6 H 0.000000 7 C 2.211444 0.000000 8 H 2.684981 1.076801 0.000000 9 C 3.504740 3.202871 4.057473 0.000000 10 H 4.443118 4.280797 5.086243 1.097947 0.000000 11 H 3.524360 3.325997 4.333024 1.094830 1.747614 12 C 4.057869 2.845104 3.504486 1.557696 2.182362 13 H 4.333150 2.787847 3.523882 2.210491 2.908768 14 H 5.086744 3.892763 4.443036 2.182355 2.283622 15 O 3.241336 1.392819 2.083845 3.611893 4.665969 16 O 2.083825 2.265059 3.241503 3.077267 4.065453 17 C 3.210609 2.263742 3.210729 3.431059 4.426614 18 H 3.853866 3.066999 3.854065 4.499280 5.466163 19 H 3.938979 2.943061 3.938944 3.085357 3.927837 20 C 2.893762 3.198825 3.485615 2.516478 2.986334 21 H 3.169884 3.956652 4.089956 3.488857 3.840471 22 C 3.485957 2.877180 2.893551 2.919575 3.482912 23 H 4.090274 3.492619 3.169764 4.005986 4.520104 11 12 13 14 15 11 H 0.000000 12 C 2.210476 0.000000 13 H 2.367323 1.094844 0.000000 14 H 2.908517 1.097957 1.747602 0.000000 15 O 3.419521 3.077410 2.501599 4.065614 0.000000 16 O 2.501670 3.612044 3.419571 4.666022 2.295893 17 C 2.826015 3.431211 2.826075 4.426649 1.424859 18 H 3.801714 4.499416 3.801749 5.466169 2.073088 19 H 2.343475 3.085460 2.343568 3.927735 2.074622 20 C 3.381599 2.919685 3.842573 3.483325 4.371412 21 H 4.283805 4.006089 4.923532 4.520530 5.232779 22 C 3.842604 2.516510 3.381518 2.986714 3.984989 23 H 4.923577 3.488879 4.283711 3.840869 4.655166 16 17 18 19 20 16 O 0.000000 17 C 1.424824 0.000000 18 H 2.073098 1.098153 0.000000 19 H 2.074643 1.099029 1.799714 0.000000 20 C 3.984843 4.706870 5.721691 4.896998 0.000000 21 H 4.654961 5.546048 6.499692 5.833436 1.087505 22 C 4.371497 4.706982 5.721808 4.897065 1.406884 23 H 5.232912 5.546216 6.499872 5.833541 2.164143 21 22 23 21 H 0.000000 22 C 2.164153 0.000000 23 H 2.488381 1.087511 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.191795 1.364055 0.078305 2 6 0 -1.190968 -1.364017 0.079018 3 1 0 -1.086409 -2.443586 -0.011649 4 1 0 -1.087399 2.443556 -0.013297 5 6 0 0.755720 -0.695202 -0.972102 6 1 0 0.501040 -1.343070 -1.793666 7 6 0 0.755882 0.694492 -0.972762 8 1 0 0.500496 1.341910 -1.794424 9 6 0 -0.787105 -0.778317 1.416465 10 1 0 -1.500794 -1.141137 2.167796 11 1 0 0.186070 -1.182900 1.712935 12 6 0 -0.787310 0.779378 1.415955 13 1 0 0.185866 1.184422 1.711849 14 1 0 -1.500812 1.142485 2.167340 15 8 0 1.813235 1.147978 -0.187714 16 8 0 1.813378 -1.147915 -0.186801 17 6 0 2.401734 0.000287 0.417842 18 1 0 3.485568 0.000315 0.241083 19 1 0 2.197170 0.000744 1.497666 20 6 0 -2.110208 -0.703913 -0.722817 21 1 0 -2.653146 -1.245013 -1.494241 22 6 0 -2.110448 0.702971 -0.723271 23 1 0 -2.653563 1.243368 -1.495073 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9115501 1.0147412 0.9503177 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.8681335792 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.00D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\tyl214\TS lab\Exercise 2\TS_J_631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000291 0.000009 -0.000070 Ang= 0.03 deg. 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(RB3LYP) = -500.506565025 A.U. after 7 cycles NFock= 7 Conv=0.47D-08 -V/T= 2.0093 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 0.000018331 0.000003733 -0.000004585 2 6 -0.000020032 0.000007285 0.000004043 3 1 0.000005704 0.000001056 -0.000003958 4 1 -0.000005110 0.000000930 0.000002109 5 6 0.000028260 0.000000688 -0.000009959 6 1 -0.000006968 0.000000265 0.000005719 7 6 -0.000028977 0.000003513 0.000007726 8 1 0.000006136 0.000000533 -0.000005563 9 6 0.000000109 -0.000001592 -0.000007361 10 1 -0.000001067 -0.000000864 0.000000648 11 1 0.000002127 -0.000001764 0.000006040 12 6 -0.000001151 -0.000001461 0.000006298 13 1 -0.000003385 0.000000884 0.000000232 14 1 0.000000960 0.000000090 0.000000337 15 8 0.000005820 -0.000002623 0.000000262 16 8 -0.000005937 0.000000305 0.000005535 17 6 -0.000001586 -0.000002197 -0.000004414 18 1 -0.000000424 -0.000002218 -0.000001253 19 1 0.000004726 -0.000000161 -0.000004067 20 6 0.000017479 -0.000003254 0.000005830 21 1 0.000000805 -0.000000469 -0.000000761 22 6 -0.000015284 -0.000002032 -0.000003667 23 1 -0.000000537 -0.000000646 0.000000809 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028977 RMS 0.000007446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011801 RMS 0.000002123 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03894 0.00030 0.00135 0.00216 0.00436 Eigenvalues --- 0.00524 0.01372 0.01416 0.01475 0.01480 Eigenvalues --- 0.01769 0.01959 0.02290 0.02325 0.02505 Eigenvalues --- 0.02852 0.03066 0.03277 0.03288 0.03658 Eigenvalues --- 0.04017 0.04246 0.04684 0.04921 0.05223 Eigenvalues --- 0.05232 0.05355 0.05403 0.06052 0.06359 Eigenvalues --- 0.08154 0.08266 0.08782 0.09291 0.11104 Eigenvalues --- 0.11644 0.12035 0.12652 0.15399 0.16164 Eigenvalues --- 0.16859 0.18802 0.22930 0.23765 0.25386 Eigenvalues --- 0.25875 0.27425 0.28168 0.29651 0.30200 Eigenvalues --- 0.30796 0.31877 0.33144 0.33783 0.34975 Eigenvalues --- 0.34996 0.35867 0.35956 0.38580 0.38710 Eigenvalues --- 0.40516 0.40823 0.43024 Eigenvectors required to have negative eigenvalues: R6 R2 D54 D56 D59 1 0.56592 0.56481 -0.17065 0.16932 0.14842 D63 R10 D52 D50 D48 1 -0.14711 -0.13169 -0.11616 0.11385 -0.10734 RFO step: Lambda0=8.928812550D-12 Lambda=-4.91543670D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00030642 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05677 0.00000 0.00000 0.00001 0.00001 2.05678 R2 4.36952 0.00000 0.00000 -0.00095 -0.00095 4.36857 R3 2.86265 0.00000 0.00000 0.00004 0.00004 2.86269 R4 2.62085 0.00001 0.00000 0.00006 0.00006 2.62091 R5 2.05678 0.00000 0.00000 0.00000 0.00000 2.05678 R6 4.36758 0.00000 0.00000 0.00088 0.00088 4.36846 R7 2.86274 0.00000 0.00000 -0.00005 -0.00005 2.86269 R8 2.62099 -0.00001 0.00000 -0.00006 -0.00006 2.62093 R9 2.03491 0.00000 0.00000 -0.00002 -0.00002 2.03489 R10 2.62614 0.00000 0.00000 -0.00001 -0.00001 2.62613 R11 2.63228 0.00000 0.00000 -0.00011 -0.00011 2.63217 R12 2.03486 0.00000 0.00000 0.00003 0.00003 2.03489 R13 2.63205 0.00000 0.00000 0.00010 0.00010 2.63215 R14 2.07482 0.00000 0.00000 0.00001 0.00001 2.07483 R15 2.06893 0.00000 0.00000 0.00002 0.00002 2.06895 R16 2.94362 0.00000 0.00000 0.00000 0.00000 2.94362 R17 4.42853 0.00000 0.00000 0.00255 0.00255 4.43107 R18 2.06896 0.00000 0.00000 -0.00001 -0.00001 2.06895 R19 2.07484 0.00000 0.00000 -0.00001 -0.00001 2.07483 R20 4.42870 0.00000 0.00000 0.00244 0.00244 4.43114 R21 2.69259 0.00000 0.00000 -0.00004 -0.00004 2.69256 R22 2.69253 0.00000 0.00000 0.00003 0.00003 2.69255 R23 2.07521 0.00000 0.00000 0.00004 0.00004 2.07524 R24 2.07686 0.00000 0.00000 -0.00003 -0.00003 2.07684 R25 2.05509 0.00000 0.00000 0.00001 0.00001 2.05509 R26 2.65863 0.00000 0.00000 -0.00001 -0.00001 2.65862 R27 2.05510 0.00000 0.00000 -0.00001 -0.00001 2.05509 A1 1.73975 0.00000 0.00000 0.00001 0.00001 1.73977 A2 2.01697 0.00000 0.00000 -0.00004 -0.00004 2.01693 A3 2.08020 0.00000 0.00000 -0.00005 -0.00005 2.08015 A4 1.63556 0.00000 0.00000 0.00019 0.00019 1.63574 A5 1.72864 0.00000 0.00000 0.00018 0.00018 1.72883 A6 2.09815 0.00000 0.00000 -0.00008 -0.00008 2.09807 A7 1.73983 0.00000 0.00000 -0.00004 -0.00004 1.73979 A8 2.01687 0.00000 0.00000 0.00005 0.00005 2.01692 A9 2.08011 0.00000 0.00000 0.00003 0.00003 2.08014 A10 1.63593 0.00000 0.00000 -0.00018 -0.00018 1.63575 A11 1.72904 0.00000 0.00000 -0.00019 -0.00019 1.72885 A12 2.09796 0.00000 0.00000 0.00010 0.00010 2.09806 A13 1.54447 0.00000 0.00000 -0.00031 -0.00031 1.54416 A14 1.86470 0.00000 0.00000 -0.00021 -0.00021 1.86449 A15 1.86407 0.00000 0.00000 -0.00017 -0.00017 1.86390 A16 2.21593 0.00000 0.00000 0.00016 0.00016 2.21609 A17 1.99783 0.00000 0.00000 0.00014 0.00014 1.99797 A18 1.90200 0.00000 0.00000 0.00012 0.00012 1.90213 A19 1.86425 0.00000 0.00000 0.00021 0.00021 1.86446 A20 1.54377 0.00000 0.00000 0.00033 0.00033 1.54410 A21 1.86394 0.00000 0.00000 -0.00005 -0.00005 1.86389 A22 2.21627 0.00000 0.00000 -0.00015 -0.00015 2.21612 A23 1.90224 0.00000 0.00000 -0.00009 -0.00009 1.90215 A24 1.99806 0.00000 0.00000 -0.00007 -0.00007 1.99798 A25 1.87873 0.00000 0.00000 0.00001 0.00001 1.87875 A26 1.91046 0.00000 0.00000 0.00003 0.00003 1.91049 A27 1.96742 0.00000 0.00000 -0.00001 -0.00001 1.96740 A28 1.84458 0.00000 0.00000 -0.00003 -0.00003 1.84455 A29 1.90773 0.00000 0.00000 0.00000 0.00000 1.90773 A30 1.94953 0.00000 0.00000 -0.00001 -0.00001 1.94952 A31 2.15471 0.00000 0.00000 0.00029 0.00029 2.15500 A32 1.96740 0.00000 0.00000 0.00001 0.00001 1.96741 A33 1.91049 0.00000 0.00000 0.00001 0.00001 1.91050 A34 1.87878 0.00000 0.00000 -0.00004 -0.00004 1.87874 A35 1.94954 0.00000 0.00000 -0.00001 -0.00001 1.94952 A36 1.90771 0.00000 0.00000 0.00002 0.00002 1.90772 A37 1.84453 0.00000 0.00000 0.00002 0.00002 1.84455 A38 2.15471 0.00000 0.00000 0.00026 0.00026 2.15497 A39 1.86589 0.00000 0.00000 0.00008 0.00008 1.86598 A40 1.86594 0.00000 0.00000 0.00004 0.00004 1.86598 A41 1.87360 0.00000 0.00000 0.00005 0.00005 1.87364 A42 1.91687 0.00000 0.00000 0.00003 0.00003 1.91690 A43 1.91809 0.00000 0.00000 0.00003 0.00003 1.91812 A44 1.91693 0.00000 0.00000 -0.00003 -0.00003 1.91690 A45 1.91816 0.00000 0.00000 -0.00004 -0.00004 1.91812 A46 1.91968 0.00000 0.00000 -0.00003 -0.00003 1.91965 A47 1.05894 0.00000 0.00000 -0.00067 -0.00067 1.05828 A48 1.82325 0.00000 0.00000 -0.00075 -0.00075 1.82249 A49 1.82322 0.00000 0.00000 -0.00070 -0.00070 1.82251 A50 2.09922 0.00000 0.00000 -0.00003 -0.00003 2.09919 A51 2.06716 0.00001 0.00000 0.00007 0.00007 2.06723 A52 2.09122 0.00000 0.00000 -0.00001 -0.00001 2.09121 A53 2.06731 -0.00001 0.00000 -0.00007 -0.00007 2.06724 A54 2.09916 0.00000 0.00000 0.00003 0.00003 2.09919 A55 2.09119 0.00000 0.00000 0.00001 0.00001 2.09121 D1 -3.11304 0.00000 0.00000 -0.00005 -0.00005 -3.11309 D2 -0.87286 0.00000 0.00000 -0.00005 -0.00005 -0.87291 D3 1.13673 0.00000 0.00000 -0.00002 -0.00002 1.13670 D4 1.13288 0.00000 0.00000 -0.00005 -0.00005 1.13283 D5 -2.91012 0.00000 0.00000 -0.00005 -0.00005 -2.91017 D6 -0.90053 0.00000 0.00000 -0.00002 -0.00002 -0.90056 D7 -0.98591 0.00000 0.00000 -0.00004 -0.00004 -0.98594 D8 1.25428 0.00000 0.00000 -0.00004 -0.00004 1.25424 D9 -3.01932 0.00000 0.00000 -0.00001 -0.00001 -3.01934 D10 -3.01242 0.00000 0.00000 -0.00007 -0.00007 -3.01249 D11 -0.83127 0.00000 0.00000 -0.00007 -0.00007 -0.83134 D12 1.16559 0.00000 0.00000 -0.00007 -0.00007 1.16552 D13 -1.22205 0.00000 0.00000 0.00004 0.00004 -1.22201 D14 0.95910 0.00000 0.00000 0.00003 0.00003 0.95913 D15 2.95596 0.00000 0.00000 0.00004 0.00004 2.95599 D16 0.57061 0.00000 0.00000 0.00035 0.00035 0.57096 D17 2.75177 0.00000 0.00000 0.00034 0.00034 2.75211 D18 -1.53456 0.00000 0.00000 0.00035 0.00035 -1.53421 D19 2.99636 0.00000 0.00000 0.00015 0.00015 2.99651 D20 0.09595 0.00000 0.00000 0.00029 0.00029 0.09624 D21 1.13766 0.00000 0.00000 0.00003 0.00003 1.13769 D22 -1.76275 0.00000 0.00000 0.00018 0.00018 -1.76257 D23 -0.60247 0.00000 0.00000 -0.00028 -0.00028 -0.60276 D24 2.78030 0.00000 0.00000 -0.00014 -0.00014 2.78017 D25 0.87298 0.00000 0.00000 -0.00008 -0.00008 0.87290 D26 3.11315 0.00000 0.00000 -0.00006 -0.00006 3.11309 D27 -1.13660 0.00000 0.00000 -0.00011 -0.00011 -1.13670 D28 2.91023 0.00000 0.00000 -0.00007 -0.00007 2.91016 D29 -1.13278 0.00000 0.00000 -0.00006 -0.00006 -1.13284 D30 0.90065 0.00000 0.00000 -0.00010 -0.00010 0.90055 D31 -1.25420 0.00000 0.00000 -0.00004 -0.00004 -1.25425 D32 0.98597 0.00000 0.00000 -0.00003 -0.00003 0.98594 D33 3.01940 0.00000 0.00000 -0.00007 -0.00007 3.01933 D34 -1.16537 0.00000 0.00000 -0.00009 -0.00009 -1.16545 D35 0.83150 0.00000 0.00000 -0.00010 -0.00010 0.83141 D36 3.01264 0.00000 0.00000 -0.00009 -0.00009 3.01255 D37 -2.95599 0.00000 0.00000 0.00004 0.00004 -2.95596 D38 -0.95912 0.00000 0.00000 0.00003 0.00003 -0.95910 D39 1.22201 0.00000 0.00000 0.00003 0.00003 1.22204 D40 1.53386 0.00000 0.00000 0.00035 0.00035 1.53421 D41 -2.75245 0.00000 0.00000 0.00034 0.00034 -2.75211 D42 -0.57132 0.00000 0.00000 0.00035 0.00035 -0.57097 D43 -0.09658 0.00000 0.00000 0.00029 0.00029 -0.09629 D44 -2.99671 0.00000 0.00000 0.00018 0.00018 -2.99653 D45 1.76243 0.00000 0.00000 0.00014 0.00014 1.76257 D46 -1.13769 0.00000 0.00000 0.00002 0.00002 -1.13767 D47 -2.77998 0.00000 0.00000 -0.00017 -0.00017 -2.78015 D48 0.60308 0.00000 0.00000 -0.00029 -0.00029 0.60280 D49 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00000 D50 -1.76424 0.00000 0.00000 -0.00053 -0.00053 -1.76477 D51 2.00779 0.00000 0.00000 0.00002 0.00002 2.00781 D52 1.76536 0.00000 0.00000 -0.00049 -0.00049 1.76487 D53 0.00113 -0.00001 0.00000 -0.00104 -0.00104 0.00009 D54 -2.51002 0.00000 0.00000 -0.00049 -0.00049 -2.51051 D55 -2.00810 0.00000 0.00000 0.00026 0.00026 -2.00784 D56 2.51086 0.00000 0.00000 -0.00028 -0.00028 2.51058 D57 -0.00029 0.00000 0.00000 0.00027 0.00027 -0.00003 D58 -1.90902 0.00000 0.00000 -0.00062 -0.00062 -1.90964 D59 2.69596 0.00000 0.00000 -0.00023 -0.00023 2.69573 D60 0.09946 0.00000 0.00000 -0.00089 -0.00089 0.09858 D61 1.90901 0.00000 0.00000 0.00063 0.00063 1.90964 D62 -0.09899 0.00000 0.00000 0.00046 0.00046 -0.09854 D63 -2.69676 0.00000 0.00000 0.00096 0.00096 -2.69580 D64 1.77470 0.00000 0.00000 0.00002 0.00002 1.77472 D65 -2.48973 0.00000 0.00000 0.00004 0.00004 -2.48969 D66 -0.41677 0.00000 0.00000 0.00002 0.00002 -0.41674 D67 0.00036 0.00000 0.00000 -0.00036 -0.00036 -0.00001 D68 -2.15935 0.00000 0.00000 -0.00037 -0.00037 -2.15972 D69 2.08889 0.00000 0.00000 -0.00039 -0.00039 2.08849 D70 -2.08814 0.00000 0.00000 -0.00037 -0.00037 -2.08851 D71 2.03534 0.00000 0.00000 -0.00038 -0.00038 2.03496 D72 0.00039 0.00000 0.00000 -0.00040 -0.00040 -0.00001 D73 2.16003 0.00000 0.00000 -0.00034 -0.00034 2.15969 D74 0.00032 0.00000 0.00000 -0.00035 -0.00035 -0.00002 D75 -2.03463 0.00000 0.00000 -0.00037 -0.00037 -2.03499 D76 0.45074 0.00000 0.00000 0.00006 0.00006 0.45081 D77 -1.27156 0.00000 0.00000 0.00060 0.00060 -1.27096 D78 -1.77524 0.00000 0.00000 0.00053 0.00053 -1.77471 D79 0.41623 0.00000 0.00000 0.00054 0.00054 0.41676 D80 2.48914 0.00000 0.00000 0.00056 0.00056 2.48970 D81 -0.45050 0.00000 0.00000 -0.00031 -0.00032 -0.45081 D82 1.27185 0.00000 0.00000 -0.00093 -0.00093 1.27092 D83 0.15872 0.00000 0.00000 -0.00099 -0.00099 0.15772 D84 2.24216 0.00000 0.00000 -0.00098 -0.00098 2.24118 D85 -1.92690 0.00000 0.00000 -0.00099 -0.00099 -1.92788 D86 -0.15890 0.00000 0.00000 0.00116 0.00116 -0.15774 D87 -2.24230 0.00000 0.00000 0.00111 0.00111 -2.24119 D88 1.92667 0.00000 0.00000 0.00119 0.00119 1.92786 D89 1.57784 0.00000 0.00000 -0.00045 -0.00045 1.57739 D90 0.48037 0.00000 0.00000 0.00048 0.00048 0.48085 D91 -0.48035 0.00000 0.00000 -0.00050 -0.00050 -0.48084 D92 -1.57782 0.00000 0.00000 0.00043 0.00043 -1.57739 D93 -2.59290 0.00000 0.00000 -0.00042 -0.00042 -2.59332 D94 2.59281 0.00000 0.00000 0.00051 0.00051 2.59332 D95 -0.00030 0.00000 0.00000 0.00027 0.00027 -0.00003 D96 2.90124 0.00000 0.00000 0.00012 0.00012 2.90137 D97 -2.90156 0.00000 0.00000 0.00016 0.00016 -2.90140 D98 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.002453 0.001800 NO RMS Displacement 0.000306 0.001200 YES Predicted change in Energy=-2.457267D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.173560 1.364123 0.115504 2 6 0 -1.173877 -1.363939 0.114488 3 1 0 -1.072529 -2.443453 0.019635 4 1 0 -1.071918 2.443676 0.021425 5 6 0 0.738488 -0.694593 -0.998502 6 1 0 0.457085 -1.341901 -1.811732 7 6 0 0.738681 0.695095 -0.998006 8 1 0 0.457390 1.343081 -1.810730 9 6 0 -0.726767 -0.779299 1.438545 10 1 0 -1.415836 -1.142482 2.212355 11 1 0 0.255400 -1.184313 1.703091 12 6 0 -0.726591 0.778398 1.439124 13 1 0 0.255664 1.182991 1.703993 14 1 0 -1.415591 1.141158 2.213196 15 8 0 1.820872 1.147810 -0.247004 16 8 0 1.820589 -1.148119 -0.247840 17 6 0 2.428889 -0.000444 0.337803 18 1 0 3.506286 -0.000496 0.125202 19 1 0 2.260275 -0.000814 1.423807 20 6 0 -2.118096 -0.702951 -0.656961 21 1 0 -2.685745 -1.243352 -1.410893 22 6 0 -2.117915 0.703931 -0.656447 23 1 0 -2.685421 1.245027 -1.409990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.728062 0.000000 3 H 3.810122 1.088402 0.000000 4 H 1.088401 3.810117 4.887129 0.000000 5 C 3.022457 2.311690 2.715676 3.763848 0.000000 6 H 3.700785 2.524053 2.628124 4.475367 1.076818 7 C 2.311746 3.022440 3.763849 2.715704 1.389688 8 H 2.524048 3.700737 4.475347 2.628095 2.211526 9 C 2.558187 1.514873 2.214106 3.537644 2.844880 10 H 3.276972 2.123355 2.572627 4.216513 3.892470 11 H 3.325189 2.144472 2.486535 4.213321 2.787796 12 C 1.514869 2.558189 3.537647 2.214108 3.202839 13 H 2.144479 3.325202 4.213343 2.486531 3.325947 14 H 2.123347 3.276967 4.216496 2.572649 4.280775 15 O 3.024042 3.925313 4.619528 3.181125 2.265117 16 O 3.925342 3.024018 3.181127 4.619533 1.392883 17 C 3.858640 3.858616 4.281292 4.281293 2.263849 18 H 4.874755 4.874733 5.190831 5.190828 3.066788 19 H 3.919940 3.919926 4.364145 4.364140 2.943594 20 C 2.400342 1.386935 2.140173 3.384665 2.876941 21 H 3.378686 2.151064 2.467614 4.272020 3.492360 22 C 1.386928 2.400340 3.384662 2.140172 3.198735 23 H 2.151055 3.378683 4.272017 2.467611 3.956589 6 7 8 9 10 6 H 0.000000 7 C 2.211515 0.000000 8 H 2.684983 1.076816 0.000000 9 C 3.504615 3.202836 4.057649 0.000000 10 H 4.443071 4.280777 5.086474 1.097953 0.000000 11 H 3.524129 3.325907 4.333066 1.094839 1.747607 12 C 4.057687 2.844919 3.504601 1.557697 2.182366 13 H 4.333125 2.787857 3.524145 2.210479 2.908637 14 H 5.086506 3.892516 4.443063 2.182365 2.283640 15 O 3.241442 1.392872 2.083855 3.611826 4.665851 16 O 2.083855 2.265107 3.241452 3.077165 4.065346 17 C 3.210610 2.263838 3.210617 3.431678 4.427201 18 H 3.853402 3.066770 3.853414 4.500016 5.466958 19 H 3.939380 2.943588 3.939375 3.086855 3.929250 20 C 2.893668 3.198753 3.485765 2.516500 2.986525 21 H 3.169821 3.956609 4.090087 3.488874 3.840674 22 C 3.485791 2.876958 2.893628 2.919633 3.483128 23 H 4.090102 3.492368 3.169774 4.006042 4.520335 11 12 13 14 15 11 H 0.000000 12 C 2.210479 0.000000 13 H 2.367305 1.094841 0.000000 14 H 2.908648 1.097954 1.747607 0.000000 15 O 3.419411 3.077184 2.501500 4.065380 0.000000 16 O 2.501451 3.611847 3.419461 4.665870 2.295929 17 C 2.826591 3.431699 2.826642 4.427232 1.424840 18 H 3.802554 4.500035 3.802600 5.466988 2.073105 19 H 2.344822 3.086871 2.344859 3.929277 2.074613 20 C 3.381574 2.919633 3.842606 3.483110 4.371367 21 H 4.283774 4.006040 4.923571 4.520310 5.232771 22 C 3.842592 2.516496 3.381576 2.986516 3.984811 23 H 4.923555 3.488870 4.283774 3.840669 4.654961 16 17 18 19 20 16 O 0.000000 17 C 1.424838 0.000000 18 H 2.073107 1.098172 0.000000 19 H 2.074616 1.099016 1.799700 0.000000 20 C 3.984821 4.707244 5.721791 4.898237 0.000000 21 H 4.654977 5.546373 6.499656 5.834598 1.087508 22 C 4.371369 4.707240 5.721786 4.898231 1.406881 23 H 5.232768 5.546363 6.499644 5.834589 2.164146 21 22 23 21 H 0.000000 22 C 2.164147 0.000000 23 H 2.488379 1.087509 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.191431 1.364031 0.078641 2 6 0 -1.191396 -1.364030 0.078666 3 1 0 -1.086917 -2.443567 -0.012455 4 1 0 -1.086934 2.443562 -0.012528 5 6 0 0.755778 -0.694862 -0.972352 6 1 0 0.500814 -1.342516 -1.793981 7 6 0 0.755793 0.694826 -0.972385 8 1 0 0.500773 1.342466 -1.794004 9 6 0 -0.787272 -0.778828 1.416223 10 1 0 -1.500887 -1.141805 2.167557 11 1 0 0.185903 -1.183615 1.712451 12 6 0 -0.787297 0.778869 1.416208 13 1 0 0.185862 1.183690 1.712450 14 1 0 -1.500936 1.141835 2.167525 15 8 0 1.813157 1.147967 -0.187060 16 8 0 1.813169 -1.147962 -0.187020 17 6 0 2.402139 0.000015 0.417487 18 1 0 3.485830 0.000021 0.239730 19 1 0 2.198601 0.000036 1.497490 20 6 0 -2.110331 -0.703458 -0.723077 21 1 0 -2.653317 -1.244220 -1.494709 22 6 0 -2.110331 0.703423 -0.723099 23 1 0 -2.653312 1.244159 -1.494755 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9116024 1.0147173 0.9502811 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.8650972885 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.00D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\tyl214\TS lab\Exercise 2\TS_J_631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000177 -0.000005 0.000043 Ang= -0.02 deg. 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(RB3LYP) = -500.506565051 A.U. after 7 cycles NFock= 7 Conv=0.35D-08 -V/T= 2.0093 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 0.000002326 0.000000936 0.000000156 2 6 -0.000002184 0.000000890 0.000000718 3 1 0.000000765 0.000000128 -0.000000382 4 1 -0.000000633 0.000000117 0.000000311 5 6 0.000003050 0.000000390 -0.000000759 6 1 -0.000001231 0.000000113 0.000000583 7 6 -0.000003750 -0.000000009 0.000001006 8 1 0.000000093 0.000000120 -0.000000769 9 6 0.000000370 -0.000000238 -0.000000504 10 1 0.000000156 0.000000026 0.000000141 11 1 0.000000691 -0.000000091 0.000000035 12 6 0.000000227 -0.000000280 0.000001496 13 1 0.000000017 0.000000039 -0.000001218 14 1 0.000000650 -0.000000145 0.000000290 15 8 0.000000996 0.000000133 -0.000001502 16 8 -0.000000579 -0.000000456 -0.000000816 17 6 0.000000406 -0.000000303 -0.000000106 18 1 0.000000003 -0.000000313 -0.000000349 19 1 -0.000000600 -0.000000077 0.000000110 20 6 0.000001978 -0.000000663 0.000001184 21 1 -0.000000166 -0.000000056 0.000000312 22 6 -0.000002234 -0.000000169 -0.000000488 23 1 -0.000000353 -0.000000091 0.000000551 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003750 RMS 0.000000959 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001459 RMS 0.000000289 Search for a saddle point. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03852 0.00087 0.00106 0.00216 0.00475 Eigenvalues --- 0.00517 0.01372 0.01415 0.01467 0.01480 Eigenvalues --- 0.01772 0.01963 0.02294 0.02323 0.02512 Eigenvalues --- 0.02849 0.03068 0.03274 0.03296 0.03660 Eigenvalues --- 0.04013 0.04246 0.04685 0.04918 0.05223 Eigenvalues --- 0.05232 0.05355 0.05392 0.06046 0.06359 Eigenvalues --- 0.08154 0.08261 0.08784 0.09296 0.11105 Eigenvalues --- 0.11644 0.12037 0.12654 0.15402 0.16169 Eigenvalues --- 0.16859 0.18813 0.22954 0.23767 0.25390 Eigenvalues --- 0.25876 0.27427 0.28169 0.29651 0.30200 Eigenvalues --- 0.30796 0.31878 0.33145 0.33788 0.34975 Eigenvalues --- 0.34997 0.35867 0.35957 0.38581 0.38710 Eigenvalues --- 0.40525 0.40823 0.43026 Eigenvectors required to have negative eigenvalues: R6 R2 D54 D56 D59 1 0.56618 0.56495 -0.17007 0.16953 0.14778 D63 R10 D50 D52 D23 1 -0.14739 -0.13149 0.11509 -0.11493 0.10721 RFO step: Lambda0=4.805184028D-15 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005283 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05678 0.00000 0.00000 0.00000 0.00000 2.05678 R2 4.36857 0.00000 0.00000 -0.00005 -0.00005 4.36852 R3 2.86269 0.00000 0.00000 0.00000 0.00000 2.86269 R4 2.62091 0.00000 0.00000 0.00001 0.00001 2.62092 R5 2.05678 0.00000 0.00000 0.00000 0.00000 2.05678 R6 4.36846 0.00000 0.00000 0.00006 0.00006 4.36852 R7 2.86269 0.00000 0.00000 0.00000 0.00000 2.86269 R8 2.62093 0.00000 0.00000 -0.00001 -0.00001 2.62092 R9 2.03489 0.00000 0.00000 0.00000 0.00000 2.03489 R10 2.62613 0.00000 0.00000 0.00000 0.00000 2.62613 R11 2.63217 0.00000 0.00000 -0.00001 -0.00001 2.63216 R12 2.03489 0.00000 0.00000 0.00000 0.00000 2.03489 R13 2.63215 0.00000 0.00000 0.00001 0.00001 2.63216 R14 2.07483 0.00000 0.00000 0.00000 0.00000 2.07483 R15 2.06895 0.00000 0.00000 0.00000 0.00000 2.06895 R16 2.94362 0.00000 0.00000 0.00000 0.00000 2.94362 R17 4.43107 0.00000 0.00000 -0.00039 -0.00039 4.43068 R18 2.06895 0.00000 0.00000 0.00000 0.00000 2.06895 R19 2.07483 0.00000 0.00000 0.00000 0.00000 2.07483 R20 4.43114 0.00000 0.00000 -0.00049 -0.00049 4.43065 R21 2.69256 0.00000 0.00000 0.00000 0.00000 2.69256 R22 2.69255 0.00000 0.00000 0.00000 0.00000 2.69256 R23 2.07524 0.00000 0.00000 -0.00001 -0.00001 2.07524 R24 2.07684 0.00000 0.00000 0.00000 0.00000 2.07684 R25 2.05509 0.00000 0.00000 0.00000 0.00000 2.05509 R26 2.65862 0.00000 0.00000 0.00000 0.00000 2.65862 R27 2.05509 0.00000 0.00000 0.00000 0.00000 2.05509 A1 1.73977 0.00000 0.00000 0.00001 0.00001 1.73977 A2 2.01693 0.00000 0.00000 0.00000 0.00000 2.01692 A3 2.08015 0.00000 0.00000 0.00000 0.00000 2.08015 A4 1.63574 0.00000 0.00000 0.00001 0.00001 1.63575 A5 1.72883 0.00000 0.00000 0.00001 0.00001 1.72884 A6 2.09807 0.00000 0.00000 0.00000 0.00000 2.09806 A7 1.73979 0.00000 0.00000 -0.00002 -0.00002 1.73978 A8 2.01692 0.00000 0.00000 0.00000 0.00000 2.01692 A9 2.08014 0.00000 0.00000 0.00001 0.00001 2.08015 A10 1.63575 0.00000 0.00000 0.00001 0.00001 1.63575 A11 1.72885 0.00000 0.00000 -0.00002 -0.00002 1.72884 A12 2.09806 0.00000 0.00000 0.00000 0.00000 2.09806 A13 1.54416 0.00000 0.00000 -0.00004 -0.00004 1.54412 A14 1.86449 0.00000 0.00000 -0.00002 -0.00002 1.86447 A15 1.86390 0.00000 0.00000 0.00002 0.00002 1.86392 A16 2.21609 0.00000 0.00000 0.00001 0.00001 2.21611 A17 1.99797 0.00000 0.00000 0.00000 0.00000 1.99797 A18 1.90213 0.00000 0.00000 0.00001 0.00001 1.90214 A19 1.86446 0.00000 0.00000 0.00002 0.00002 1.86448 A20 1.54410 0.00000 0.00000 0.00002 0.00002 1.54412 A21 1.86389 0.00000 0.00000 0.00004 0.00004 1.86392 A22 2.21612 0.00000 0.00000 -0.00001 -0.00001 2.21611 A23 1.90215 0.00000 0.00000 -0.00002 -0.00002 1.90213 A24 1.99798 0.00000 0.00000 -0.00002 -0.00002 1.99797 A25 1.87875 0.00000 0.00000 -0.00001 -0.00001 1.87874 A26 1.91049 0.00000 0.00000 0.00001 0.00001 1.91050 A27 1.96740 0.00000 0.00000 0.00000 0.00000 1.96741 A28 1.84455 0.00000 0.00000 0.00000 0.00000 1.84455 A29 1.90773 0.00000 0.00000 -0.00001 -0.00001 1.90772 A30 1.94952 0.00000 0.00000 0.00000 0.00000 1.94953 A31 2.15500 0.00000 0.00000 -0.00008 -0.00008 2.15492 A32 1.96741 0.00000 0.00000 0.00000 0.00000 1.96740 A33 1.91050 0.00000 0.00000 -0.00001 -0.00001 1.91049 A34 1.87874 0.00000 0.00000 0.00001 0.00001 1.87875 A35 1.94952 0.00000 0.00000 0.00000 0.00000 1.94953 A36 1.90772 0.00000 0.00000 0.00000 0.00000 1.90772 A37 1.84455 0.00000 0.00000 0.00000 0.00000 1.84455 A38 2.15497 0.00000 0.00000 -0.00004 -0.00004 2.15493 A39 1.86598 0.00000 0.00000 -0.00001 -0.00001 1.86597 A40 1.86598 0.00000 0.00000 -0.00002 -0.00002 1.86596 A41 1.87364 0.00000 0.00000 -0.00001 -0.00001 1.87364 A42 1.91690 0.00000 0.00000 0.00000 0.00000 1.91690 A43 1.91812 0.00000 0.00000 0.00001 0.00001 1.91812 A44 1.91690 0.00000 0.00000 0.00000 0.00000 1.91690 A45 1.91812 0.00000 0.00000 0.00000 0.00000 1.91812 A46 1.91965 0.00000 0.00000 0.00001 0.00001 1.91966 A47 1.05828 0.00000 0.00000 0.00012 0.00012 1.05840 A48 1.82249 0.00000 0.00000 0.00016 0.00016 1.82265 A49 1.82251 0.00000 0.00000 0.00014 0.00014 1.82265 A50 2.09919 0.00000 0.00000 0.00000 0.00000 2.09919 A51 2.06723 0.00000 0.00000 0.00001 0.00001 2.06723 A52 2.09121 0.00000 0.00000 0.00000 0.00000 2.09121 A53 2.06724 0.00000 0.00000 -0.00001 -0.00001 2.06723 A54 2.09919 0.00000 0.00000 0.00000 0.00000 2.09919 A55 2.09121 0.00000 0.00000 0.00000 0.00000 2.09121 D1 -3.11309 0.00000 0.00000 0.00000 0.00000 -3.11309 D2 -0.87291 0.00000 0.00000 0.00000 0.00000 -0.87291 D3 1.13670 0.00000 0.00000 -0.00001 -0.00001 1.13669 D4 1.13283 0.00000 0.00000 0.00000 0.00000 1.13283 D5 -2.91017 0.00000 0.00000 0.00000 0.00000 -2.91017 D6 -0.90056 0.00000 0.00000 -0.00001 -0.00001 -0.90057 D7 -0.98594 0.00000 0.00000 0.00000 0.00000 -0.98594 D8 1.25424 0.00000 0.00000 0.00000 0.00000 1.25424 D9 -3.01934 0.00000 0.00000 -0.00001 -0.00001 -3.01935 D10 -3.01249 0.00000 0.00000 -0.00003 -0.00003 -3.01252 D11 -0.83134 0.00000 0.00000 -0.00003 -0.00003 -0.83137 D12 1.16552 0.00000 0.00000 -0.00003 -0.00003 1.16549 D13 -1.22201 0.00000 0.00000 -0.00002 -0.00002 -1.22203 D14 0.95913 0.00000 0.00000 -0.00002 -0.00002 0.95912 D15 2.95599 0.00000 0.00000 -0.00002 -0.00002 2.95598 D16 0.57096 0.00000 0.00000 0.00000 0.00000 0.57096 D17 2.75211 0.00000 0.00000 0.00000 0.00000 2.75211 D18 -1.53421 0.00000 0.00000 0.00000 0.00000 -1.53421 D19 2.99651 0.00000 0.00000 0.00001 0.00001 2.99651 D20 0.09624 0.00000 0.00000 0.00002 0.00002 0.09626 D21 1.13769 0.00000 0.00000 -0.00001 -0.00001 1.13768 D22 -1.76257 0.00000 0.00000 0.00001 0.00001 -1.76257 D23 -0.60276 0.00000 0.00000 -0.00002 -0.00002 -0.60278 D24 2.78017 0.00000 0.00000 -0.00001 -0.00001 2.78016 D25 0.87290 0.00000 0.00000 0.00001 0.00001 0.87291 D26 3.11309 0.00000 0.00000 0.00000 0.00000 3.11309 D27 -1.13670 0.00000 0.00000 0.00001 0.00001 -1.13669 D28 2.91016 0.00000 0.00000 0.00001 0.00001 2.91017 D29 -1.13284 0.00000 0.00000 0.00000 0.00000 -1.13283 D30 0.90055 0.00000 0.00000 0.00002 0.00002 0.90057 D31 -1.25425 0.00000 0.00000 0.00001 0.00001 -1.25424 D32 0.98594 0.00000 0.00000 0.00000 0.00000 0.98594 D33 3.01933 0.00000 0.00000 0.00001 0.00001 3.01934 D34 -1.16545 0.00000 0.00000 -0.00005 -0.00005 -1.16550 D35 0.83141 0.00000 0.00000 -0.00005 -0.00005 0.83136 D36 3.01255 0.00000 0.00000 -0.00004 -0.00004 3.01251 D37 -2.95596 0.00000 0.00000 -0.00003 -0.00003 -2.95599 D38 -0.95910 0.00000 0.00000 -0.00003 -0.00003 -0.95913 D39 1.22204 0.00000 0.00000 -0.00002 -0.00002 1.22202 D40 1.53421 0.00000 0.00000 -0.00002 -0.00002 1.53420 D41 -2.75211 0.00000 0.00000 -0.00002 -0.00002 -2.75212 D42 -0.57097 0.00000 0.00000 -0.00001 -0.00001 -0.57098 D43 -0.09629 0.00000 0.00000 0.00003 0.00003 -0.09626 D44 -2.99653 0.00000 0.00000 0.00002 0.00002 -2.99651 D45 1.76257 0.00000 0.00000 0.00000 0.00000 1.76257 D46 -1.13767 0.00000 0.00000 -0.00001 -0.00001 -1.13768 D47 -2.78015 0.00000 0.00000 -0.00001 -0.00001 -2.78016 D48 0.60280 0.00000 0.00000 -0.00001 -0.00001 0.60278 D49 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D50 -1.76477 0.00000 0.00000 -0.00003 -0.00003 -1.76480 D51 2.00781 0.00000 0.00000 0.00005 0.00005 2.00786 D52 1.76487 0.00000 0.00000 -0.00006 -0.00006 1.76481 D53 0.00009 0.00000 0.00000 -0.00009 -0.00009 0.00000 D54 -2.51051 0.00000 0.00000 -0.00001 -0.00001 -2.51052 D55 -2.00784 0.00000 0.00000 -0.00002 -0.00002 -2.00785 D56 2.51058 0.00000 0.00000 -0.00005 -0.00005 2.51053 D57 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D58 -1.90964 0.00000 0.00000 0.00012 0.00012 -1.90952 D59 2.69573 0.00000 0.00000 0.00015 0.00015 2.69588 D60 0.09858 0.00000 0.00000 0.00011 0.00011 0.09869 D61 1.90964 0.00000 0.00000 -0.00013 -0.00013 1.90952 D62 -0.09854 0.00000 0.00000 -0.00016 -0.00016 -0.09869 D63 -2.69580 0.00000 0.00000 -0.00009 -0.00009 -2.69589 D64 1.77472 0.00000 0.00000 0.00002 0.00002 1.77474 D65 -2.48969 0.00000 0.00000 0.00002 0.00002 -2.48967 D66 -0.41674 0.00000 0.00000 0.00001 0.00001 -0.41673 D67 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 D68 -2.15972 0.00000 0.00000 0.00002 0.00002 -2.15970 D69 2.08849 0.00000 0.00000 0.00002 0.00002 2.08851 D70 -2.08851 0.00000 0.00000 0.00002 0.00002 -2.08849 D71 2.03496 0.00000 0.00000 0.00003 0.00003 2.03499 D72 -0.00001 0.00000 0.00000 0.00003 0.00003 0.00001 D73 2.15969 0.00000 0.00000 0.00002 0.00002 2.15972 D74 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00001 D75 -2.03499 0.00000 0.00000 0.00003 0.00003 -2.03496 D76 0.45081 0.00000 0.00000 -0.00001 -0.00001 0.45080 D77 -1.27096 0.00000 0.00000 -0.00010 -0.00010 -1.27106 D78 -1.77471 0.00000 0.00000 -0.00004 -0.00004 -1.77475 D79 0.41676 0.00000 0.00000 -0.00004 -0.00004 0.41672 D80 2.48970 0.00000 0.00000 -0.00004 -0.00004 2.48966 D81 -0.45081 0.00000 0.00000 0.00002 0.00002 -0.45079 D82 1.27092 0.00000 0.00000 0.00015 0.00015 1.27107 D83 0.15772 0.00000 0.00000 0.00022 0.00022 0.15795 D84 2.24118 0.00000 0.00000 0.00022 0.00022 2.24140 D85 -1.92788 0.00000 0.00000 0.00023 0.00023 -1.92765 D86 -0.15774 0.00000 0.00000 -0.00021 -0.00021 -0.15794 D87 -2.24119 0.00000 0.00000 -0.00020 -0.00020 -2.24139 D88 1.92786 0.00000 0.00000 -0.00021 -0.00021 1.92766 D89 1.57739 0.00000 0.00000 0.00008 0.00008 1.57747 D90 0.48085 0.00000 0.00000 -0.00009 -0.00009 0.48076 D91 -0.48084 0.00000 0.00000 0.00009 0.00009 -0.48075 D92 -1.57739 0.00000 0.00000 -0.00008 -0.00008 -1.57747 D93 -2.59332 0.00000 0.00000 0.00009 0.00009 -2.59323 D94 2.59332 0.00000 0.00000 -0.00008 -0.00008 2.59323 D95 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D96 2.90137 0.00000 0.00000 0.00002 0.00002 2.90138 D97 -2.90140 0.00000 0.00000 0.00002 0.00002 -2.90138 D98 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000453 0.001800 YES RMS Displacement 0.000053 0.001200 YES Predicted change in Energy=-5.950320D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0884 -DE/DX = 0.0 ! ! R2 R(1,7) 2.3117 -DE/DX = 0.0 ! ! R3 R(1,12) 1.5149 -DE/DX = 0.0 ! ! R4 R(1,22) 1.3869 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0884 -DE/DX = 0.0 ! ! R6 R(2,5) 2.3117 -DE/DX = 0.0 ! ! R7 R(2,9) 1.5149 -DE/DX = 0.0 ! ! R8 R(2,20) 1.3869 -DE/DX = 0.0 ! ! R9 R(5,6) 1.0768 -DE/DX = 0.0 ! ! R10 R(5,7) 1.3897 -DE/DX = 0.0 ! ! R11 R(5,16) 1.3929 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0768 -DE/DX = 0.0 ! ! R13 R(7,15) 1.3929 -DE/DX = 0.0 ! ! R14 R(9,10) 1.098 -DE/DX = 0.0 ! ! R15 R(9,11) 1.0948 -DE/DX = 0.0 ! ! R16 R(9,12) 1.5577 -DE/DX = 0.0 ! ! R17 R(11,19) 2.3448 -DE/DX = 0.0 ! ! R18 R(12,13) 1.0948 -DE/DX = 0.0 ! ! R19 R(12,14) 1.098 -DE/DX = 0.0 ! ! R20 R(13,19) 2.3449 -DE/DX = 0.0 ! ! R21 R(15,17) 1.4248 -DE/DX = 0.0 ! ! R22 R(16,17) 1.4248 -DE/DX = 0.0 ! ! R23 R(17,18) 1.0982 -DE/DX = 0.0 ! ! R24 R(17,19) 1.099 -DE/DX = 0.0 ! ! R25 R(20,21) 1.0875 -DE/DX = 0.0 ! ! R26 R(20,22) 1.4069 -DE/DX = 0.0 ! ! R27 R(22,23) 1.0875 -DE/DX = 0.0 ! ! A1 A(4,1,7) 99.6813 -DE/DX = 0.0 ! ! A2 A(4,1,12) 115.5614 -DE/DX = 0.0 ! ! A3 A(4,1,22) 119.1841 -DE/DX = 0.0 ! ! A4 A(7,1,12) 93.7212 -DE/DX = 0.0 ! ! A5 A(7,1,22) 99.0544 -DE/DX = 0.0 ! ! A6 A(12,1,22) 120.2103 -DE/DX = 0.0 ! ! A7 A(3,2,5) 99.6828 -DE/DX = 0.0 ! ! A8 A(3,2,9) 115.5609 -DE/DX = 0.0 ! ! A9 A(3,2,20) 119.1835 -DE/DX = 0.0 ! ! A10 A(5,2,9) 93.7215 -DE/DX = 0.0 ! ! A11 A(5,2,20) 99.056 -DE/DX = 0.0 ! ! A12 A(9,2,20) 120.2099 -DE/DX = 0.0 ! ! A13 A(2,5,6) 88.4738 -DE/DX = 0.0 ! ! A14 A(2,5,7) 106.8275 -DE/DX = 0.0 ! ! A15 A(2,5,16) 106.7939 -DE/DX = 0.0 ! ! A16 A(6,5,7) 126.9728 -DE/DX = 0.0 ! ! A17 A(6,5,16) 114.475 -DE/DX = 0.0 ! ! A18 A(7,5,16) 108.9838 -DE/DX = 0.0 ! ! A19 A(1,7,5) 106.8256 -DE/DX = 0.0 ! ! A20 A(1,7,8) 88.4706 -DE/DX = 0.0 ! ! A21 A(1,7,15) 106.7928 -DE/DX = 0.0 ! ! A22 A(5,7,8) 126.9743 -DE/DX = 0.0 ! ! A23 A(5,7,15) 108.9852 -DE/DX = 0.0 ! ! A24 A(8,7,15) 114.4761 -DE/DX = 0.0 ! ! A25 A(2,9,10) 107.6444 -DE/DX = 0.0 ! ! A26 A(2,9,11) 109.463 -DE/DX = 0.0 ! ! A27 A(2,9,12) 112.724 -DE/DX = 0.0 ! ! A28 A(10,9,11) 105.6849 -DE/DX = 0.0 ! ! A29 A(10,9,12) 109.3046 -DE/DX = 0.0 ! ! A30 A(11,9,12) 111.6995 -DE/DX = 0.0 ! ! A31 A(9,11,19) 123.4724 -DE/DX = 0.0 ! ! A32 A(1,12,9) 112.724 -DE/DX = 0.0 ! ! A33 A(1,12,13) 109.4638 -DE/DX = 0.0 ! ! A34 A(1,12,14) 107.6441 -DE/DX = 0.0 ! ! A35 A(9,12,13) 111.6994 -DE/DX = 0.0 ! ! A36 A(9,12,14) 109.3045 -DE/DX = 0.0 ! ! A37 A(13,12,14) 105.6847 -DE/DX = 0.0 ! ! A38 A(12,13,19) 123.4707 -DE/DX = 0.0 ! ! A39 A(7,15,17) 106.9126 -DE/DX = 0.0 ! ! A40 A(5,16,17) 106.9128 -DE/DX = 0.0 ! ! A41 A(15,17,16) 107.3519 -DE/DX = 0.0 ! ! A42 A(15,17,18) 109.8302 -DE/DX = 0.0 ! ! A43 A(15,17,19) 109.9 -DE/DX = 0.0 ! ! A44 A(16,17,18) 109.8305 -DE/DX = 0.0 ! ! A45 A(16,17,19) 109.9004 -DE/DX = 0.0 ! ! A46 A(18,17,19) 109.988 -DE/DX = 0.0 ! ! A47 A(11,19,13) 60.6348 -DE/DX = 0.0 ! ! A48 A(11,19,17) 104.4211 -DE/DX = 0.0 ! ! A49 A(13,19,17) 104.4222 -DE/DX = 0.0 ! ! A50 A(2,20,21) 120.2748 -DE/DX = 0.0 ! ! A51 A(2,20,22) 118.4435 -DE/DX = 0.0 ! ! A52 A(21,20,22) 119.8174 -DE/DX = 0.0 ! ! A53 A(1,22,20) 118.4441 -DE/DX = 0.0 ! ! A54 A(1,22,23) 120.2745 -DE/DX = 0.0 ! ! A55 A(20,22,23) 119.8173 -DE/DX = 0.0 ! ! D1 D(4,1,7,5) -178.3669 -DE/DX = 0.0 ! ! D2 D(4,1,7,8) -50.0138 -DE/DX = 0.0 ! ! D3 D(4,1,7,15) 65.1283 -DE/DX = 0.0 ! ! D4 D(12,1,7,5) 64.9066 -DE/DX = 0.0 ! ! D5 D(12,1,7,8) -166.7404 -DE/DX = 0.0 ! ! D6 D(12,1,7,15) -51.5982 -DE/DX = 0.0 ! ! D7 D(22,1,7,5) -56.4904 -DE/DX = 0.0 ! ! D8 D(22,1,7,8) 71.8627 -DE/DX = 0.0 ! ! D9 D(22,1,7,15) -172.9952 -DE/DX = 0.0 ! ! D10 D(4,1,12,9) -172.6029 -DE/DX = 0.0 ! ! D11 D(4,1,12,13) -47.6323 -DE/DX = 0.0 ! ! D12 D(4,1,12,14) 66.7794 -DE/DX = 0.0 ! ! D13 D(7,1,12,9) -70.0163 -DE/DX = 0.0 ! ! D14 D(7,1,12,13) 54.9543 -DE/DX = 0.0 ! ! D15 D(7,1,12,14) 169.366 -DE/DX = 0.0 ! ! D16 D(22,1,12,9) 32.7138 -DE/DX = 0.0 ! ! D17 D(22,1,12,13) 157.6845 -DE/DX = 0.0 ! ! D18 D(22,1,12,14) -87.9039 -DE/DX = 0.0 ! ! D19 D(4,1,22,20) 171.6871 -DE/DX = 0.0 ! ! D20 D(4,1,22,23) 5.5143 -DE/DX = 0.0 ! ! D21 D(7,1,22,20) 65.1848 -DE/DX = 0.0 ! ! D22 D(7,1,22,23) -100.988 -DE/DX = 0.0 ! ! D23 D(12,1,22,20) -34.5354 -DE/DX = 0.0 ! ! D24 D(12,1,22,23) 159.2918 -DE/DX = 0.0 ! ! D25 D(3,2,5,6) 50.0138 -DE/DX = 0.0 ! ! D26 D(3,2,5,7) 178.3669 -DE/DX = 0.0 ! ! D27 D(3,2,5,16) -65.1284 -DE/DX = 0.0 ! ! D28 D(9,2,5,6) 166.7401 -DE/DX = 0.0 ! ! D29 D(9,2,5,7) -64.9068 -DE/DX = 0.0 ! ! D30 D(9,2,5,16) 51.5979 -DE/DX = 0.0 ! ! D31 D(20,2,5,6) -71.863 -DE/DX = 0.0 ! ! D32 D(20,2,5,7) 56.4901 -DE/DX = 0.0 ! ! D33 D(20,2,5,16) 172.9948 -DE/DX = 0.0 ! ! D34 D(3,2,9,10) -66.7756 -DE/DX = 0.0 ! ! D35 D(3,2,9,11) 47.6361 -DE/DX = 0.0 ! ! D36 D(3,2,9,12) 172.6063 -DE/DX = 0.0 ! ! D37 D(5,2,9,10) -169.3639 -DE/DX = 0.0 ! ! D38 D(5,2,9,11) -54.9523 -DE/DX = 0.0 ! ! D39 D(5,2,9,12) 70.0179 -DE/DX = 0.0 ! ! D40 D(20,2,9,10) 87.904 -DE/DX = 0.0 ! ! D41 D(20,2,9,11) -157.6843 -DE/DX = 0.0 ! ! D42 D(20,2,9,12) -32.7141 -DE/DX = 0.0 ! ! D43 D(3,2,20,21) -5.517 -DE/DX = 0.0 ! ! D44 D(3,2,20,22) -171.6885 -DE/DX = 0.0 ! ! D45 D(5,2,20,21) 100.9879 -DE/DX = 0.0 ! ! D46 D(5,2,20,22) -65.1837 -DE/DX = 0.0 ! ! D47 D(9,2,20,21) -159.2908 -DE/DX = 0.0 ! ! D48 D(9,2,20,22) 34.5377 -DE/DX = 0.0 ! ! D49 D(2,5,7,1) 0.0001 -DE/DX = 0.0 ! ! D50 D(2,5,7,8) -101.114 -DE/DX = 0.0 ! ! D51 D(2,5,7,15) 115.0391 -DE/DX = 0.0 ! ! D52 D(6,5,7,1) 101.1194 -DE/DX = 0.0 ! ! D53 D(6,5,7,8) 0.0053 -DE/DX = 0.0 ! ! D54 D(6,5,7,15) -143.8416 -DE/DX = 0.0 ! ! D55 D(16,5,7,1) -115.0405 -DE/DX = 0.0 ! ! D56 D(16,5,7,8) 143.8454 -DE/DX = 0.0 ! ! D57 D(16,5,7,15) -0.0015 -DE/DX = 0.0 ! ! D58 D(2,5,16,17) -109.4143 -DE/DX = 0.0 ! ! D59 D(6,5,16,17) 154.4542 -DE/DX = 0.0 ! ! D60 D(7,5,16,17) 5.6481 -DE/DX = 0.0 ! ! D61 D(1,7,15,17) 109.4146 -DE/DX = 0.0 ! ! D62 D(5,7,15,17) -5.6457 -DE/DX = 0.0 ! ! D63 D(8,7,15,17) -154.4577 -DE/DX = 0.0 ! ! D64 D(2,9,11,19) 101.684 -DE/DX = 0.0 ! ! D65 D(10,9,11,19) -142.6486 -DE/DX = 0.0 ! ! D66 D(12,9,11,19) -23.8777 -DE/DX = 0.0 ! ! D67 D(2,9,12,1) -0.0003 -DE/DX = 0.0 ! ! D68 D(2,9,12,13) -123.7428 -DE/DX = 0.0 ! ! D69 D(2,9,12,14) 119.6619 -DE/DX = 0.0 ! ! D70 D(10,9,12,1) -119.6631 -DE/DX = 0.0 ! ! D71 D(10,9,12,13) 116.5945 -DE/DX = 0.0 ! ! D72 D(10,9,12,14) -0.0008 -DE/DX = 0.0 ! ! D73 D(11,9,12,1) 123.7412 -DE/DX = 0.0 ! ! D74 D(11,9,12,13) -0.0012 -DE/DX = 0.0 ! ! D75 D(11,9,12,14) -116.5965 -DE/DX = 0.0 ! ! D76 D(9,11,19,13) 25.8293 -DE/DX = 0.0 ! ! D77 D(9,11,19,17) -72.8204 -DE/DX = 0.0 ! ! D78 D(1,12,13,19) -101.6834 -DE/DX = 0.0 ! ! D79 D(9,12,13,19) 23.8788 -DE/DX = 0.0 ! ! D80 D(14,12,13,19) 142.6493 -DE/DX = 0.0 ! ! D81 D(12,13,19,11) -25.8297 -DE/DX = 0.0 ! ! D82 D(12,13,19,17) 72.8182 -DE/DX = 0.0 ! ! D83 D(7,15,17,16) 9.0369 -DE/DX = 0.0 ! ! D84 D(7,15,17,18) 128.41 -DE/DX = 0.0 ! ! D85 D(7,15,17,19) -110.4596 -DE/DX = 0.0 ! ! D86 D(5,16,17,15) -9.0378 -DE/DX = 0.0 ! ! D87 D(5,16,17,18) -128.4107 -DE/DX = 0.0 ! ! D88 D(5,16,17,19) 110.4584 -DE/DX = 0.0 ! ! D89 D(15,17,19,11) 90.3779 -DE/DX = 0.0 ! ! D90 D(15,17,19,13) 27.5504 -DE/DX = 0.0 ! ! D91 D(16,17,19,11) -27.5503 -DE/DX = 0.0 ! ! D92 D(16,17,19,13) -90.3778 -DE/DX = 0.0 ! ! D93 D(18,17,19,11) -148.5865 -DE/DX = 0.0 ! ! D94 D(18,17,19,13) 148.586 -DE/DX = 0.0 ! ! D95 D(2,20,22,1) -0.0017 -DE/DX = 0.0 ! ! D96 D(2,20,22,23) 166.236 -DE/DX = 0.0 ! ! D97 D(21,20,22,1) -166.2382 -DE/DX = 0.0 ! ! D98 D(21,20,22,23) -0.0004 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.173560 1.364123 0.115504 2 6 0 -1.173877 -1.363939 0.114488 3 1 0 -1.072529 -2.443453 0.019635 4 1 0 -1.071918 2.443676 0.021425 5 6 0 0.738488 -0.694593 -0.998502 6 1 0 0.457085 -1.341901 -1.811732 7 6 0 0.738681 0.695095 -0.998006 8 1 0 0.457390 1.343081 -1.810730 9 6 0 -0.726767 -0.779299 1.438545 10 1 0 -1.415836 -1.142482 2.212355 11 1 0 0.255400 -1.184313 1.703091 12 6 0 -0.726591 0.778398 1.439124 13 1 0 0.255664 1.182991 1.703993 14 1 0 -1.415591 1.141158 2.213196 15 8 0 1.820872 1.147810 -0.247004 16 8 0 1.820589 -1.148119 -0.247840 17 6 0 2.428889 -0.000444 0.337803 18 1 0 3.506286 -0.000496 0.125202 19 1 0 2.260275 -0.000814 1.423807 20 6 0 -2.118096 -0.702951 -0.656961 21 1 0 -2.685745 -1.243352 -1.410893 22 6 0 -2.117915 0.703931 -0.656447 23 1 0 -2.685421 1.245027 -1.409990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.728062 0.000000 3 H 3.810122 1.088402 0.000000 4 H 1.088401 3.810117 4.887129 0.000000 5 C 3.022457 2.311690 2.715676 3.763848 0.000000 6 H 3.700785 2.524053 2.628124 4.475367 1.076818 7 C 2.311746 3.022440 3.763849 2.715704 1.389688 8 H 2.524048 3.700737 4.475347 2.628095 2.211526 9 C 2.558187 1.514873 2.214106 3.537644 2.844880 10 H 3.276972 2.123355 2.572627 4.216513 3.892470 11 H 3.325189 2.144472 2.486535 4.213321 2.787796 12 C 1.514869 2.558189 3.537647 2.214108 3.202839 13 H 2.144479 3.325202 4.213343 2.486531 3.325947 14 H 2.123347 3.276967 4.216496 2.572649 4.280775 15 O 3.024042 3.925313 4.619528 3.181125 2.265117 16 O 3.925342 3.024018 3.181127 4.619533 1.392883 17 C 3.858640 3.858616 4.281292 4.281293 2.263849 18 H 4.874755 4.874733 5.190831 5.190828 3.066788 19 H 3.919940 3.919926 4.364145 4.364140 2.943594 20 C 2.400342 1.386935 2.140173 3.384665 2.876941 21 H 3.378686 2.151064 2.467614 4.272020 3.492360 22 C 1.386928 2.400340 3.384662 2.140172 3.198735 23 H 2.151055 3.378683 4.272017 2.467611 3.956589 6 7 8 9 10 6 H 0.000000 7 C 2.211515 0.000000 8 H 2.684983 1.076816 0.000000 9 C 3.504615 3.202836 4.057649 0.000000 10 H 4.443071 4.280777 5.086474 1.097953 0.000000 11 H 3.524129 3.325907 4.333066 1.094839 1.747607 12 C 4.057687 2.844919 3.504601 1.557697 2.182366 13 H 4.333125 2.787857 3.524145 2.210479 2.908637 14 H 5.086506 3.892516 4.443063 2.182365 2.283640 15 O 3.241442 1.392872 2.083855 3.611826 4.665851 16 O 2.083855 2.265107 3.241452 3.077165 4.065346 17 C 3.210610 2.263838 3.210617 3.431678 4.427201 18 H 3.853402 3.066770 3.853414 4.500016 5.466958 19 H 3.939380 2.943588 3.939375 3.086855 3.929250 20 C 2.893668 3.198753 3.485765 2.516500 2.986525 21 H 3.169821 3.956609 4.090087 3.488874 3.840674 22 C 3.485791 2.876958 2.893628 2.919633 3.483128 23 H 4.090102 3.492368 3.169774 4.006042 4.520335 11 12 13 14 15 11 H 0.000000 12 C 2.210479 0.000000 13 H 2.367305 1.094841 0.000000 14 H 2.908648 1.097954 1.747607 0.000000 15 O 3.419411 3.077184 2.501500 4.065380 0.000000 16 O 2.501451 3.611847 3.419461 4.665870 2.295929 17 C 2.826591 3.431699 2.826642 4.427232 1.424840 18 H 3.802554 4.500035 3.802600 5.466988 2.073105 19 H 2.344822 3.086871 2.344859 3.929277 2.074613 20 C 3.381574 2.919633 3.842606 3.483110 4.371367 21 H 4.283774 4.006040 4.923571 4.520310 5.232771 22 C 3.842592 2.516496 3.381576 2.986516 3.984811 23 H 4.923555 3.488870 4.283774 3.840669 4.654961 16 17 18 19 20 16 O 0.000000 17 C 1.424838 0.000000 18 H 2.073107 1.098172 0.000000 19 H 2.074616 1.099016 1.799700 0.000000 20 C 3.984821 4.707244 5.721791 4.898237 0.000000 21 H 4.654977 5.546373 6.499656 5.834598 1.087508 22 C 4.371369 4.707240 5.721786 4.898231 1.406881 23 H 5.232768 5.546363 6.499644 5.834589 2.164146 21 22 23 21 H 0.000000 22 C 2.164147 0.000000 23 H 2.488379 1.087509 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.191431 1.364031 0.078641 2 6 0 -1.191396 -1.364030 0.078666 3 1 0 -1.086917 -2.443567 -0.012455 4 1 0 -1.086934 2.443562 -0.012528 5 6 0 0.755778 -0.694862 -0.972352 6 1 0 0.500814 -1.342516 -1.793981 7 6 0 0.755793 0.694826 -0.972385 8 1 0 0.500773 1.342466 -1.794004 9 6 0 -0.787272 -0.778828 1.416223 10 1 0 -1.500887 -1.141805 2.167557 11 1 0 0.185903 -1.183615 1.712451 12 6 0 -0.787297 0.778869 1.416208 13 1 0 0.185862 1.183690 1.712450 14 1 0 -1.500936 1.141835 2.167525 15 8 0 1.813157 1.147967 -0.187060 16 8 0 1.813169 -1.147962 -0.187020 17 6 0 2.402139 0.000015 0.417487 18 1 0 3.485830 0.000021 0.239730 19 1 0 2.198601 0.000036 1.497490 20 6 0 -2.110331 -0.703458 -0.723077 21 1 0 -2.653317 -1.244220 -1.494709 22 6 0 -2.110331 0.703423 -0.723099 23 1 0 -2.653312 1.244159 -1.494755 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9116024 1.0147173 0.9502811 ********************************************************************** 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) (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) (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) (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) (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) (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) (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) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17741 -19.17740 -10.29325 -10.23913 -10.23855 Alpha occ. eigenvalues -- -10.18675 -10.18673 -10.18061 -10.18043 -10.16952 Alpha occ. eigenvalues -- -10.16901 -1.10742 -1.01346 -0.82960 -0.76603 Alpha occ. eigenvalues -- -0.73396 -0.72892 -0.64385 -0.61433 -0.60390 Alpha occ. eigenvalues -- -0.58460 -0.53190 -0.51124 -0.49364 -0.46948 Alpha occ. eigenvalues -- -0.44622 -0.44318 -0.44091 -0.40589 -0.39729 Alpha occ. eigenvalues -- -0.38930 -0.38389 -0.37336 -0.35540 -0.34900 Alpha occ. eigenvalues -- -0.32827 -0.31907 -0.31685 -0.28639 -0.19840 Alpha occ. eigenvalues -- -0.18616 Alpha virt. eigenvalues -- -0.00762 0.00954 0.08358 0.11235 0.11804 Alpha virt. eigenvalues -- 0.12095 0.12311 0.13534 0.14372 0.14546 Alpha virt. eigenvalues -- 0.16316 0.17130 0.17726 0.19269 0.19698 Alpha virt. eigenvalues -- 0.20331 0.22861 0.23590 0.24204 0.24832 Alpha virt. eigenvalues -- 0.30317 0.31164 0.32471 0.36850 0.42941 Alpha virt. eigenvalues -- 0.47106 0.47508 0.48508 0.50602 0.52006 Alpha virt. eigenvalues -- 0.54454 0.54458 0.54649 0.56783 0.57683 Alpha virt. eigenvalues -- 0.60393 0.60773 0.61228 0.63136 0.66182 Alpha virt. eigenvalues -- 0.67516 0.70392 0.71606 0.73551 0.74798 Alpha virt. eigenvalues -- 0.76530 0.78405 0.78729 0.79539 0.81923 Alpha virt. eigenvalues -- 0.83518 0.83625 0.84763 0.86002 0.86366 Alpha virt. eigenvalues -- 0.86784 0.87210 0.87919 0.90079 0.91502 Alpha virt. eigenvalues -- 0.92342 0.94175 0.99477 1.00113 1.01423 Alpha virt. eigenvalues -- 1.01442 1.07571 1.08803 1.09965 1.13571 Alpha virt. eigenvalues -- 1.13781 1.17553 1.19388 1.23494 1.25415 Alpha virt. eigenvalues -- 1.32782 1.33255 1.35518 1.37545 1.37717 Alpha virt. eigenvalues -- 1.39083 1.42797 1.45749 1.46390 1.53864 Alpha virt. eigenvalues -- 1.58276 1.62006 1.66130 1.68204 1.70186 Alpha virt. eigenvalues -- 1.71891 1.72681 1.75094 1.82024 1.84668 Alpha virt. eigenvalues -- 1.85738 1.85856 1.86686 1.89240 1.90824 Alpha virt. eigenvalues -- 1.93105 1.93643 1.93851 1.94831 1.94979 Alpha virt. eigenvalues -- 1.97465 2.01521 2.01644 2.04340 2.05465 Alpha virt. eigenvalues -- 2.05647 2.07353 2.09076 2.13135 2.14940 Alpha virt. eigenvalues -- 2.21399 2.25845 2.26458 2.27528 2.29604 Alpha virt. eigenvalues -- 2.30062 2.32923 2.33014 2.35663 2.37027 Alpha virt. eigenvalues -- 2.39161 2.42145 2.43429 2.44435 2.44811 Alpha virt. eigenvalues -- 2.45639 2.48158 2.48246 2.50093 2.53533 Alpha virt. eigenvalues -- 2.54171 2.55561 2.58450 2.59446 2.60119 Alpha virt. eigenvalues -- 2.60715 2.63136 2.63888 2.70086 2.72591 Alpha virt. eigenvalues -- 2.73447 2.75380 2.77409 2.77855 2.81131 Alpha virt. eigenvalues -- 2.82601 2.85034 2.85781 2.89834 2.93317 Alpha virt. eigenvalues -- 2.95613 2.97257 3.04670 3.07409 3.11397 Alpha virt. eigenvalues -- 3.24275 3.24910 3.26567 3.26793 3.27987 Alpha virt. eigenvalues -- 3.32657 3.36976 3.40039 3.43032 3.47482 Alpha virt. eigenvalues -- 3.55594 3.63655 3.75670 4.05928 4.18899 Alpha virt. eigenvalues -- 4.21724 4.35459 4.41708 4.49211 4.52875 Alpha virt. eigenvalues -- 4.57795 4.65497 4.82764 5.03832 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17741 -19.17740 -10.29325 -10.23913 -10.23855 1 1 C 1S -0.00002 0.00000 0.00004 -0.00011 0.00024 2 2S -0.00015 -0.00004 0.00012 -0.00041 0.00087 3 2PX 0.00001 0.00002 0.00004 -0.00011 0.00008 4 2PY 0.00000 0.00000 -0.00005 0.00006 -0.00014 5 2PZ 0.00000 0.00001 0.00003 -0.00003 0.00010 6 3S 0.00116 0.00012 -0.00081 0.00146 -0.00368 7 3PX -0.00005 -0.00014 -0.00024 0.00098 -0.00081 8 3PY -0.00049 0.00001 0.00070 -0.00040 0.00142 9 3PZ -0.00008 -0.00025 -0.00042 0.00006 0.00003 10 4XX 0.00002 0.00001 0.00005 -0.00005 0.00014 11 4YY -0.00002 -0.00001 0.00006 -0.00025 0.00033 12 4ZZ -0.00001 0.00000 0.00004 -0.00013 0.00021 13 4XY 0.00001 0.00001 0.00002 -0.00006 0.00008 14 4XZ 0.00002 0.00000 -0.00003 -0.00010 0.00012 15 4YZ -0.00001 0.00001 0.00002 0.00003 -0.00006 16 2 C 1S 0.00001 -0.00002 0.00004 -0.00011 -0.00024 17 2S 0.00009 -0.00012 0.00012 -0.00041 -0.00087 18 2PX 0.00001 0.00002 0.00004 -0.00011 -0.00008 19 2PY 0.00000 0.00000 0.00005 -0.00006 -0.00014 20 2PZ 0.00000 0.00001 0.00003 -0.00003 -0.00010 21 3S -0.00084 0.00081 -0.00081 0.00145 0.00369 22 3PX -0.00005 -0.00014 -0.00024 0.00097 0.00081 23 3PY -0.00039 0.00029 -0.00070 0.00039 0.00142 24 3PZ -0.00009 -0.00025 -0.00042 0.00006 -0.00003 25 4XX -0.00001 0.00002 0.00005 -0.00005 -0.00014 26 4YY 0.00001 -0.00002 0.00006 -0.00024 -0.00033 27 4ZZ 0.00001 -0.00001 0.00004 -0.00013 -0.00021 28 4XY 0.00000 -0.00001 -0.00002 0.00006 0.00008 29 4XZ -0.00001 0.00001 -0.00003 -0.00010 -0.00012 30 4YZ -0.00001 0.00000 -0.00002 -0.00003 -0.00006 31 3 H 1S 0.00000 -0.00001 -0.00003 -0.00004 -0.00003 32 2S -0.00009 0.00006 -0.00027 -0.00003 0.00004 33 3PX 0.00000 0.00002 0.00003 -0.00007 -0.00009 34 3PY 0.00000 0.00000 -0.00002 0.00005 0.00004 35 3PZ 0.00000 0.00002 0.00002 0.00000 0.00002 36 4 H 1S -0.00001 -0.00001 -0.00003 -0.00004 0.00003 37 2S 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0.005403 0.000072 9 C -0.028221 -0.033941 0.000395 -0.005146 -0.000351 0.000060 10 H 0.004604 -0.014117 -0.000028 0.000032 -0.000020 -0.000002 11 H -0.013679 0.004604 0.000136 0.013111 -0.000768 0.000254 12 C 0.362159 0.385658 -0.005145 0.000395 -0.000351 0.000060 13 H 0.642327 -0.042528 0.013109 0.000136 -0.000768 0.000254 14 H -0.042528 0.636239 0.000032 -0.000028 -0.000020 -0.000002 15 O 0.013109 0.000032 8.207627 -0.042330 0.255529 -0.035063 16 O 0.000136 -0.000028 -0.042330 8.207634 0.255533 -0.035063 17 C -0.000768 -0.000020 0.255529 0.255533 4.546172 0.376636 18 H 0.000254 -0.000002 -0.035063 -0.035063 0.376636 0.650526 19 H -0.002380 0.000089 -0.050680 -0.050680 0.371231 -0.074250 20 C 0.001088 0.001736 0.000486 0.000583 -0.000122 0.000006 21 H 0.000018 -0.000001 0.000001 -0.000015 0.000000 0.000000 22 C 0.003712 -0.006030 0.000583 0.000486 -0.000122 0.000006 23 H -0.000209 -0.000043 -0.000015 0.000001 0.000000 0.000000 19 20 21 22 23 1 C 0.000702 -0.048945 0.005961 0.546177 -0.050185 2 C 0.000702 0.546168 -0.050185 -0.048942 0.005961 3 H 0.000012 -0.041026 -0.008626 0.007435 -0.000152 4 H 0.000012 0.007435 -0.000152 -0.041026 -0.008626 5 C 0.004750 -0.017744 0.000521 -0.022320 -0.000046 6 H -0.000396 -0.004305 0.000358 0.002088 0.000019 7 C 0.004751 -0.022321 -0.000046 -0.017738 0.000521 8 H -0.000396 0.002088 0.000019 -0.004306 0.000358 9 C 0.000442 -0.028126 0.005509 -0.029567 -0.000095 10 H 0.000089 -0.006030 -0.000043 0.001736 -0.000001 11 H -0.002380 0.003712 -0.000209 0.001088 0.000018 12 C 0.000442 -0.029566 -0.000095 -0.028128 0.005509 13 H -0.002380 0.001088 0.000018 0.003712 -0.000209 14 H 0.000089 0.001736 -0.000001 -0.006030 -0.000043 15 O -0.050680 0.000486 0.000001 0.000583 -0.000015 16 O -0.050680 0.000583 -0.000015 0.000486 0.000001 17 C 0.371231 -0.000122 0.000000 -0.000122 0.000000 18 H -0.074250 0.000006 0.000000 0.000006 0.000000 19 H 0.698672 -0.000063 0.000000 -0.000063 0.000000 20 C -0.000063 4.861651 0.376961 0.511648 -0.050025 21 H 0.000000 0.376961 0.655786 -0.050025 -0.007978 22 C -0.000063 0.511648 -0.050025 4.861634 0.376961 23 H 0.000000 -0.050025 -0.007978 0.376961 0.655787 Mulliken charges: 1 1 C -0.118248 2 C -0.118246 3 H 0.079861 4 H 0.079861 5 C 0.125350 6 H 0.125304 7 C 0.125357 8 H 0.125306 9 C -0.192301 10 H 0.104571 11 H 0.103768 12 C -0.192303 13 H 0.103766 14 H 0.104572 15 O -0.489228 16 O -0.489234 17 C 0.299591 18 H 0.108954 19 H 0.099394 20 C -0.065288 21 H 0.072239 22 C -0.065286 23 H 0.072239 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.038386 2 C -0.038385 5 C 0.250654 7 C 0.250664 9 C 0.016038 12 C 0.016036 15 O -0.489228 16 O -0.489234 17 C 0.507939 20 C 0.006951 22 C 0.006953 Electronic spatial extent (au): = 1460.8516 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3014 Y= 0.0001 Z= -0.2277 Tot= 0.3778 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0161 YY= -66.3015 ZZ= -61.1333 XY= 0.0001 XZ= 2.5791 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5325 YY= -1.8178 ZZ= 3.3503 XY= 0.0001 XZ= 2.5791 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.3749 YYY= -0.0001 ZZZ= -4.4615 XYY= -4.5793 XXY= 0.0004 XXZ= 2.4193 XZZ= 4.3619 YZZ= 0.0002 YYZ= -4.5692 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1024.8101 YYYY= -454.4634 ZZZZ= -400.8205 XXXY= 0.0013 XXXZ= 25.0747 YYYX= 0.0004 YYYZ= -0.0001 ZZZX= -1.5718 ZZZY= -0.0005 XXYY= -270.1184 XXZZ= -230.5284 YYZZ= -137.1146 XXYZ= 0.0005 YYXZ= 2.4999 ZZXY= -0.0001 N-N= 6.508650972885D+02 E-N=-2.466744449276D+03 KE= 4.958815859736D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.177408 29.026224 2 O -19.177403 29.026372 3 O -10.293249 15.889055 4 O -10.239130 15.881496 5 O -10.238551 15.892767 6 O -10.186749 15.890830 7 O -10.186727 15.884933 8 O -10.180606 15.883419 9 O -10.180430 15.890072 10 O -10.169519 15.876467 11 O -10.169014 15.886375 12 O -1.107420 2.299111 13 O -1.013458 2.787812 14 O -0.829598 1.403785 15 O -0.766032 1.725789 16 O -0.733955 1.479822 17 O -0.728920 1.518943 18 O -0.643853 1.896824 19 O -0.614329 1.758620 20 O -0.603900 1.462014 21 O -0.584604 1.411768 22 O -0.531902 1.336028 23 O -0.511240 1.177404 24 O -0.493637 0.993028 25 O -0.469478 1.355143 26 O -0.446221 1.569118 27 O -0.443177 1.215749 28 O -0.440909 1.502489 29 O -0.405888 1.356196 30 O -0.397287 1.211951 31 O -0.389298 1.709671 32 O -0.383895 1.292426 33 O -0.373359 1.586243 34 O -0.355404 2.366335 35 O -0.349000 1.408406 36 O -0.328274 1.781380 37 O -0.319072 1.470165 38 O -0.316850 1.391174 39 O -0.286387 1.369398 40 O -0.198397 1.279169 41 O -0.186155 1.796822 42 V -0.007623 1.480678 43 V 0.009540 1.671238 44 V 0.083585 0.941404 45 V 0.112347 0.986900 46 V 0.118036 1.786040 47 V 0.120946 1.828711 48 V 0.123106 0.999729 49 V 0.135344 1.073540 50 V 0.143720 1.562911 51 V 0.145461 1.037758 52 V 0.163159 1.617821 53 V 0.171300 1.396908 54 V 0.177259 1.369802 55 V 0.192688 1.270982 56 V 0.196984 2.347137 57 V 0.203313 1.218418 58 V 0.228612 1.305246 59 V 0.235897 1.139593 60 V 0.242038 1.406850 61 V 0.248323 1.431247 62 V 0.303167 1.679667 63 V 0.311639 1.474996 64 V 0.324705 1.763777 65 V 0.368496 2.506196 66 V 0.429410 1.911065 67 V 0.471059 1.799970 68 V 0.475083 1.839853 69 V 0.485079 1.593905 70 V 0.506023 1.998270 71 V 0.520061 2.130094 72 V 0.544542 2.495748 73 V 0.544579 1.918636 74 V 0.546485 1.917653 75 V 0.567825 2.362871 76 V 0.576831 2.179719 77 V 0.603925 2.293864 78 V 0.607729 1.954720 79 V 0.612284 1.906995 80 V 0.631363 2.376030 81 V 0.661821 2.527805 82 V 0.675159 2.540616 83 V 0.703918 2.359744 84 V 0.716057 2.416922 85 V 0.735506 2.508934 86 V 0.747985 2.574662 87 V 0.765300 2.164924 88 V 0.784051 2.360985 89 V 0.787288 2.564252 90 V 0.795385 2.382535 91 V 0.819232 2.476493 92 V 0.835176 2.290449 93 V 0.836253 2.666259 94 V 0.847625 2.529157 95 V 0.860022 2.460664 96 V 0.863664 2.556759 97 V 0.867837 2.411482 98 V 0.872104 2.752437 99 V 0.879190 2.409446 100 V 0.900795 2.602811 101 V 0.915020 2.639586 102 V 0.923418 2.492862 103 V 0.941751 2.594340 104 V 0.994772 2.296213 105 V 1.001131 2.224601 106 V 1.014231 2.834061 107 V 1.014424 2.337048 108 V 1.075709 2.982866 109 V 1.088032 2.552940 110 V 1.099653 2.725270 111 V 1.135712 3.041913 112 V 1.137811 2.581180 113 V 1.175535 2.452604 114 V 1.193876 2.503996 115 V 1.234943 2.356063 116 V 1.254145 2.494514 117 V 1.327823 2.512632 118 V 1.332545 2.666453 119 V 1.355178 2.527596 120 V 1.375448 2.508723 121 V 1.377174 2.450050 122 V 1.390833 2.814545 123 V 1.427975 2.547614 124 V 1.457494 2.581001 125 V 1.463901 2.703840 126 V 1.538638 2.649705 127 V 1.582759 2.718101 128 V 1.620057 2.781962 129 V 1.661301 2.817214 130 V 1.682042 2.687313 131 V 1.701861 2.848349 132 V 1.718913 2.803436 133 V 1.726810 2.920919 134 V 1.750943 3.005846 135 V 1.820240 3.067792 136 V 1.846677 3.167258 137 V 1.857380 3.068209 138 V 1.858559 3.127951 139 V 1.866856 3.032144 140 V 1.892399 3.101619 141 V 1.908242 3.321435 142 V 1.931053 3.281606 143 V 1.936428 3.299604 144 V 1.938508 3.524594 145 V 1.948313 3.218160 146 V 1.949788 3.419906 147 V 1.974647 3.142652 148 V 2.015207 3.249838 149 V 2.016440 3.263080 150 V 2.043405 3.221158 151 V 2.054652 3.464808 152 V 2.056467 3.319711 153 V 2.073526 3.265914 154 V 2.090762 3.273906 155 V 2.131345 3.338089 156 V 2.149402 3.282810 157 V 2.213986 3.412096 158 V 2.258450 3.421608 159 V 2.264584 3.281306 160 V 2.275282 3.505498 161 V 2.296040 3.342462 162 V 2.300618 3.667809 163 V 2.329233 3.562515 164 V 2.330143 3.621897 165 V 2.356632 3.788246 166 V 2.370273 3.507751 167 V 2.391609 3.454385 168 V 2.421450 3.518644 169 V 2.434286 3.756130 170 V 2.444351 3.691597 171 V 2.448108 3.538555 172 V 2.456393 3.674583 173 V 2.481575 3.631218 174 V 2.482460 3.607506 175 V 2.500930 3.544480 176 V 2.535332 3.701418 177 V 2.541711 3.863609 178 V 2.555614 3.714384 179 V 2.584497 3.667463 180 V 2.594462 3.901820 181 V 2.601190 3.852839 182 V 2.607149 3.711766 183 V 2.631361 3.865435 184 V 2.638878 3.980836 185 V 2.700862 3.827970 186 V 2.725906 4.019876 187 V 2.734468 3.883682 188 V 2.753802 4.054111 189 V 2.774088 4.143057 190 V 2.778546 4.123962 191 V 2.811310 4.113041 192 V 2.826013 3.961644 193 V 2.850337 4.178963 194 V 2.857814 4.577941 195 V 2.898337 4.104334 196 V 2.933174 4.205216 197 V 2.956126 4.302183 198 V 2.972567 4.224840 199 V 3.046701 4.645814 200 V 3.074093 4.513430 201 V 3.113969 4.866599 202 V 3.242753 4.741848 203 V 3.249098 4.962813 204 V 3.265669 4.934488 205 V 3.267934 4.985014 206 V 3.279865 5.143018 207 V 3.326574 5.031922 208 V 3.369759 5.092758 209 V 3.400390 5.056313 210 V 3.430318 5.091808 211 V 3.474822 5.238790 212 V 3.555944 5.205212 213 V 3.636553 5.841053 214 V 3.756704 5.671762 215 V 4.059283 10.853701 216 V 4.188985 10.068664 217 V 4.217240 10.648974 218 V 4.354586 10.265736 219 V 4.417083 9.954798 220 V 4.492105 9.942275 221 V 4.528747 10.275708 222 V 4.577954 10.238842 223 V 4.654969 10.193104 224 V 4.827644 10.589016 225 V 5.038320 11.487098 Total kinetic energy from orbitals= 4.958815859736D+02 1|1| IMPERIAL COLLEGE-CHWS-290|FTS|RB3LYP|6-31G(d,p)|C9H12O2|TYL214|21 -Mar-2017|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d,p) geom=conn ectivity integral=grid=ultrafine pop=full gfprint||Title Card Required ||0,1|C,-1.1735603838,1.3641227091,0.1155041152|C,-1.1738771516,-1.363 9389019,0.1144879116|H,-1.072529333,-2.4434526311,0.0196345542|H,-1.07 19179918,2.443676028,0.0214254069|C,0.7384876728,-0.6945929646,-0.9985 019231|H,0.4570852442,-1.341901136,-1.8117315708|C,0.7386814585,0.6950 947329,-0.9980056876|H,0.4573902739,1.3430814837,-1.8107296873|C,-0.72 6766858,-0.7792989386,1.4385451852|H,-1.4158360083,-1.1424816614,2.212 3554021|H,0.2554000999,-1.1843130762,1.703091019|C,-0.7265908494,0.778 3975381,1.4391244815|H,0.2556642348,1.182991308,1.7039931762|H,-1.4155 906159,1.1411577061,2.2131961419|O,1.8208720309,1.1478100215,-0.247003 7276|O,1.8205890362,-1.1481186257,-0.2478398246|C,2.4288894891,-0.0004 436492,0.3378028087|H,3.506285995,-0.000495975,0.1252021662|H,2.260274 5935,-0.000814445,1.423806819|C,-2.1180962225,-0.7029506659,-0.6569611 101|H,-2.6857453645,-1.2433522077,-1.4108933777|C,-2.1179154356,0.7039 305418,-0.6564471193|H,-2.6854209144,1.2450268091,-1.4099901596||Versi on=EM64W-G09RevD.01|State=1-A|HF=-500.5065651|RMSD=3.467e-009|RMSF=9.5 94e-007|Dipole=0.1156256,0.0000411,-0.0933776|Quadrupole=-1.0120129,-1 .3515239,2.3635368,-0.0007154,2.0304774,-0.0016446|PG=C01 [X(C9H12O2)] ||@ GOD DOES NOT PLAY WITH DICE. -- A. EINSTEIN Job cpu time: 0 days 0 hours 31 minutes 41.0 seconds. File lengths (MBytes): RWF= 130 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 21 17:56:26 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) 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=1,6=6,7=101,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\tyl214\TS lab\Exercise 2\TS_J_631.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.1735603838,1.3641227091,0.1155041152 C,0,-1.1738771516,-1.3639389019,0.1144879116 H,0,-1.072529333,-2.4434526311,0.0196345542 H,0,-1.0719179918,2.443676028,0.0214254069 C,0,0.7384876728,-0.6945929646,-0.9985019231 H,0,0.4570852442,-1.341901136,-1.8117315708 C,0,0.7386814585,0.6950947329,-0.9980056876 H,0,0.4573902739,1.3430814837,-1.8107296873 C,0,-0.726766858,-0.7792989386,1.4385451852 H,0,-1.4158360083,-1.1424816614,2.2123554021 H,0,0.2554000999,-1.1843130762,1.703091019 C,0,-0.7265908494,0.7783975381,1.4391244815 H,0,0.2556642348,1.182991308,1.7039931762 H,0,-1.4155906159,1.1411577061,2.2131961419 O,0,1.8208720309,1.1478100215,-0.2470037276 O,0,1.8205890362,-1.1481186257,-0.2478398246 C,0,2.4288894891,-0.0004436492,0.3378028087 H,0,3.506285995,-0.000495975,0.1252021662 H,0,2.2602745935,-0.000814445,1.423806819 C,0,-2.1180962225,-0.7029506659,-0.6569611101 H,0,-2.6857453645,-1.2433522077,-1.4108933777 C,0,-2.1179154356,0.7039305418,-0.6564471193 H,0,-2.6854209144,1.2450268091,-1.4099901596 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0884 calculate D2E/DX2 analytically ! ! R2 R(1,7) 2.3117 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.5149 calculate D2E/DX2 analytically ! ! R4 R(1,22) 1.3869 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.0884 calculate D2E/DX2 analytically ! ! R6 R(2,5) 2.3117 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.5149 calculate D2E/DX2 analytically ! ! R8 R(2,20) 1.3869 calculate D2E/DX2 analytically ! ! R9 R(5,6) 1.0768 calculate D2E/DX2 analytically ! ! R10 R(5,7) 1.3897 calculate D2E/DX2 analytically ! ! R11 R(5,16) 1.3929 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0768 calculate D2E/DX2 analytically ! ! R13 R(7,15) 1.3929 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.098 calculate D2E/DX2 analytically ! ! R15 R(9,11) 1.0948 calculate D2E/DX2 analytically ! ! R16 R(9,12) 1.5577 calculate D2E/DX2 analytically ! ! R17 R(11,19) 2.3448 calculate D2E/DX2 analytically ! ! R18 R(12,13) 1.0948 calculate D2E/DX2 analytically ! ! R19 R(12,14) 1.098 calculate D2E/DX2 analytically ! ! R20 R(13,19) 2.3449 calculate D2E/DX2 analytically ! ! R21 R(15,17) 1.4248 calculate D2E/DX2 analytically ! ! R22 R(16,17) 1.4248 calculate D2E/DX2 analytically ! ! R23 R(17,18) 1.0982 calculate D2E/DX2 analytically ! ! R24 R(17,19) 1.099 calculate D2E/DX2 analytically ! ! R25 R(20,21) 1.0875 calculate D2E/DX2 analytically ! ! R26 R(20,22) 1.4069 calculate D2E/DX2 analytically ! ! R27 R(22,23) 1.0875 calculate D2E/DX2 analytically ! ! A1 A(4,1,7) 99.6813 calculate D2E/DX2 analytically ! ! A2 A(4,1,12) 115.5614 calculate D2E/DX2 analytically ! ! A3 A(4,1,22) 119.1841 calculate D2E/DX2 analytically ! ! A4 A(7,1,12) 93.7212 calculate D2E/DX2 analytically ! ! A5 A(7,1,22) 99.0544 calculate D2E/DX2 analytically ! ! A6 A(12,1,22) 120.2103 calculate D2E/DX2 analytically ! ! A7 A(3,2,5) 99.6828 calculate D2E/DX2 analytically ! ! A8 A(3,2,9) 115.5609 calculate D2E/DX2 analytically ! ! A9 A(3,2,20) 119.1835 calculate D2E/DX2 analytically ! ! A10 A(5,2,9) 93.7215 calculate D2E/DX2 analytically ! ! A11 A(5,2,20) 99.056 calculate D2E/DX2 analytically ! ! A12 A(9,2,20) 120.2099 calculate D2E/DX2 analytically ! ! A13 A(2,5,6) 88.4738 calculate D2E/DX2 analytically ! ! A14 A(2,5,7) 106.8275 calculate D2E/DX2 analytically ! ! A15 A(2,5,16) 106.7939 calculate D2E/DX2 analytically ! ! A16 A(6,5,7) 126.9728 calculate D2E/DX2 analytically ! ! A17 A(6,5,16) 114.475 calculate D2E/DX2 analytically ! ! A18 A(7,5,16) 108.9838 calculate D2E/DX2 analytically ! ! A19 A(1,7,5) 106.8256 calculate D2E/DX2 analytically ! ! A20 A(1,7,8) 88.4706 calculate D2E/DX2 analytically ! ! A21 A(1,7,15) 106.7928 calculate D2E/DX2 analytically ! ! A22 A(5,7,8) 126.9743 calculate D2E/DX2 analytically ! ! A23 A(5,7,15) 108.9852 calculate D2E/DX2 analytically ! ! A24 A(8,7,15) 114.4761 calculate D2E/DX2 analytically ! ! A25 A(2,9,10) 107.6444 calculate D2E/DX2 analytically ! ! A26 A(2,9,11) 109.463 calculate D2E/DX2 analytically ! ! A27 A(2,9,12) 112.724 calculate D2E/DX2 analytically ! ! A28 A(10,9,11) 105.6849 calculate D2E/DX2 analytically ! ! A29 A(10,9,12) 109.3046 calculate D2E/DX2 analytically ! ! A30 A(11,9,12) 111.6995 calculate D2E/DX2 analytically ! ! A31 A(9,11,19) 123.4724 calculate D2E/DX2 analytically ! ! A32 A(1,12,9) 112.724 calculate D2E/DX2 analytically ! ! A33 A(1,12,13) 109.4638 calculate D2E/DX2 analytically ! ! A34 A(1,12,14) 107.6441 calculate D2E/DX2 analytically ! ! A35 A(9,12,13) 111.6994 calculate D2E/DX2 analytically ! ! A36 A(9,12,14) 109.3045 calculate D2E/DX2 analytically ! ! A37 A(13,12,14) 105.6847 calculate D2E/DX2 analytically ! ! A38 A(12,13,19) 123.4707 calculate D2E/DX2 analytically ! ! A39 A(7,15,17) 106.9126 calculate D2E/DX2 analytically ! ! A40 A(5,16,17) 106.9128 calculate D2E/DX2 analytically ! ! A41 A(15,17,16) 107.3519 calculate D2E/DX2 analytically ! ! A42 A(15,17,18) 109.8302 calculate D2E/DX2 analytically ! ! A43 A(15,17,19) 109.9 calculate D2E/DX2 analytically ! ! A44 A(16,17,18) 109.8305 calculate D2E/DX2 analytically ! ! A45 A(16,17,19) 109.9004 calculate D2E/DX2 analytically ! ! A46 A(18,17,19) 109.988 calculate D2E/DX2 analytically ! ! A47 A(11,19,13) 60.6348 calculate D2E/DX2 analytically ! ! A48 A(11,19,17) 104.4211 calculate D2E/DX2 analytically ! ! A49 A(13,19,17) 104.4222 calculate D2E/DX2 analytically ! ! A50 A(2,20,21) 120.2748 calculate D2E/DX2 analytically ! ! A51 A(2,20,22) 118.4435 calculate D2E/DX2 analytically ! ! A52 A(21,20,22) 119.8174 calculate D2E/DX2 analytically ! ! A53 A(1,22,20) 118.4441 calculate D2E/DX2 analytically ! ! A54 A(1,22,23) 120.2745 calculate D2E/DX2 analytically ! ! A55 A(20,22,23) 119.8173 calculate D2E/DX2 analytically ! ! D1 D(4,1,7,5) -178.3669 calculate D2E/DX2 analytically ! ! D2 D(4,1,7,8) -50.0138 calculate D2E/DX2 analytically ! ! D3 D(4,1,7,15) 65.1283 calculate D2E/DX2 analytically ! ! D4 D(12,1,7,5) 64.9066 calculate D2E/DX2 analytically ! ! D5 D(12,1,7,8) -166.7404 calculate D2E/DX2 analytically ! ! D6 D(12,1,7,15) -51.5982 calculate D2E/DX2 analytically ! ! D7 D(22,1,7,5) -56.4904 calculate D2E/DX2 analytically ! ! D8 D(22,1,7,8) 71.8627 calculate D2E/DX2 analytically ! ! D9 D(22,1,7,15) -172.9952 calculate D2E/DX2 analytically ! ! D10 D(4,1,12,9) -172.6029 calculate D2E/DX2 analytically ! ! D11 D(4,1,12,13) -47.6323 calculate D2E/DX2 analytically ! ! D12 D(4,1,12,14) 66.7794 calculate D2E/DX2 analytically ! ! D13 D(7,1,12,9) -70.0163 calculate D2E/DX2 analytically ! ! D14 D(7,1,12,13) 54.9543 calculate D2E/DX2 analytically ! ! D15 D(7,1,12,14) 169.366 calculate D2E/DX2 analytically ! ! D16 D(22,1,12,9) 32.7138 calculate D2E/DX2 analytically ! ! D17 D(22,1,12,13) 157.6845 calculate D2E/DX2 analytically ! ! D18 D(22,1,12,14) -87.9039 calculate D2E/DX2 analytically ! ! D19 D(4,1,22,20) 171.6871 calculate D2E/DX2 analytically ! ! D20 D(4,1,22,23) 5.5143 calculate D2E/DX2 analytically ! ! D21 D(7,1,22,20) 65.1848 calculate D2E/DX2 analytically ! ! D22 D(7,1,22,23) -100.988 calculate D2E/DX2 analytically ! ! D23 D(12,1,22,20) -34.5354 calculate D2E/DX2 analytically ! ! D24 D(12,1,22,23) 159.2918 calculate D2E/DX2 analytically ! ! D25 D(3,2,5,6) 50.0138 calculate D2E/DX2 analytically ! ! D26 D(3,2,5,7) 178.3669 calculate D2E/DX2 analytically ! ! D27 D(3,2,5,16) -65.1284 calculate D2E/DX2 analytically ! ! D28 D(9,2,5,6) 166.7401 calculate D2E/DX2 analytically ! ! D29 D(9,2,5,7) -64.9068 calculate D2E/DX2 analytically ! ! D30 D(9,2,5,16) 51.5979 calculate D2E/DX2 analytically ! ! D31 D(20,2,5,6) -71.863 calculate D2E/DX2 analytically ! ! D32 D(20,2,5,7) 56.4901 calculate D2E/DX2 analytically ! ! D33 D(20,2,5,16) 172.9948 calculate D2E/DX2 analytically ! ! D34 D(3,2,9,10) -66.7756 calculate D2E/DX2 analytically ! ! D35 D(3,2,9,11) 47.6361 calculate D2E/DX2 analytically ! ! D36 D(3,2,9,12) 172.6063 calculate D2E/DX2 analytically ! ! D37 D(5,2,9,10) -169.3639 calculate D2E/DX2 analytically ! ! D38 D(5,2,9,11) -54.9523 calculate D2E/DX2 analytically ! ! D39 D(5,2,9,12) 70.0179 calculate D2E/DX2 analytically ! ! D40 D(20,2,9,10) 87.904 calculate D2E/DX2 analytically ! ! D41 D(20,2,9,11) -157.6843 calculate D2E/DX2 analytically ! ! D42 D(20,2,9,12) -32.7141 calculate D2E/DX2 analytically ! ! D43 D(3,2,20,21) -5.517 calculate D2E/DX2 analytically ! ! D44 D(3,2,20,22) -171.6885 calculate D2E/DX2 analytically ! ! D45 D(5,2,20,21) 100.9879 calculate D2E/DX2 analytically ! ! D46 D(5,2,20,22) -65.1837 calculate D2E/DX2 analytically ! ! D47 D(9,2,20,21) -159.2908 calculate D2E/DX2 analytically ! ! D48 D(9,2,20,22) 34.5377 calculate D2E/DX2 analytically ! ! D49 D(2,5,7,1) 0.0001 calculate D2E/DX2 analytically ! ! D50 D(2,5,7,8) -101.114 calculate D2E/DX2 analytically ! ! D51 D(2,5,7,15) 115.0391 calculate D2E/DX2 analytically ! ! D52 D(6,5,7,1) 101.1194 calculate D2E/DX2 analytically ! ! D53 D(6,5,7,8) 0.0053 calculate D2E/DX2 analytically ! ! D54 D(6,5,7,15) -143.8416 calculate D2E/DX2 analytically ! ! D55 D(16,5,7,1) -115.0405 calculate D2E/DX2 analytically ! ! D56 D(16,5,7,8) 143.8454 calculate D2E/DX2 analytically ! ! D57 D(16,5,7,15) -0.0015 calculate D2E/DX2 analytically ! ! D58 D(2,5,16,17) -109.4143 calculate D2E/DX2 analytically ! ! D59 D(6,5,16,17) 154.4542 calculate D2E/DX2 analytically ! ! D60 D(7,5,16,17) 5.6481 calculate D2E/DX2 analytically ! ! D61 D(1,7,15,17) 109.4146 calculate D2E/DX2 analytically ! ! D62 D(5,7,15,17) -5.6457 calculate D2E/DX2 analytically ! ! D63 D(8,7,15,17) -154.4577 calculate D2E/DX2 analytically ! ! D64 D(2,9,11,19) 101.684 calculate D2E/DX2 analytically ! ! D65 D(10,9,11,19) -142.6486 calculate D2E/DX2 analytically ! ! D66 D(12,9,11,19) -23.8777 calculate D2E/DX2 analytically ! ! D67 D(2,9,12,1) -0.0003 calculate D2E/DX2 analytically ! ! D68 D(2,9,12,13) -123.7428 calculate D2E/DX2 analytically ! ! D69 D(2,9,12,14) 119.6619 calculate D2E/DX2 analytically ! ! D70 D(10,9,12,1) -119.6631 calculate D2E/DX2 analytically ! ! D71 D(10,9,12,13) 116.5945 calculate D2E/DX2 analytically ! ! D72 D(10,9,12,14) -0.0008 calculate D2E/DX2 analytically ! ! D73 D(11,9,12,1) 123.7412 calculate D2E/DX2 analytically ! ! D74 D(11,9,12,13) -0.0012 calculate D2E/DX2 analytically ! ! D75 D(11,9,12,14) -116.5965 calculate D2E/DX2 analytically ! ! D76 D(9,11,19,13) 25.8293 calculate D2E/DX2 analytically ! ! D77 D(9,11,19,17) -72.8204 calculate D2E/DX2 analytically ! ! D78 D(1,12,13,19) -101.6834 calculate D2E/DX2 analytically ! ! D79 D(9,12,13,19) 23.8788 calculate D2E/DX2 analytically ! ! D80 D(14,12,13,19) 142.6493 calculate D2E/DX2 analytically ! ! D81 D(12,13,19,11) -25.8297 calculate D2E/DX2 analytically ! ! D82 D(12,13,19,17) 72.8182 calculate D2E/DX2 analytically ! ! D83 D(7,15,17,16) 9.0369 calculate D2E/DX2 analytically ! ! D84 D(7,15,17,18) 128.41 calculate D2E/DX2 analytically ! ! D85 D(7,15,17,19) -110.4596 calculate D2E/DX2 analytically ! ! D86 D(5,16,17,15) -9.0378 calculate D2E/DX2 analytically ! ! D87 D(5,16,17,18) -128.4107 calculate D2E/DX2 analytically ! ! D88 D(5,16,17,19) 110.4584 calculate D2E/DX2 analytically ! ! D89 D(15,17,19,11) 90.3779 calculate D2E/DX2 analytically ! ! D90 D(15,17,19,13) 27.5504 calculate D2E/DX2 analytically ! ! D91 D(16,17,19,11) -27.5503 calculate D2E/DX2 analytically ! ! D92 D(16,17,19,13) -90.3778 calculate D2E/DX2 analytically ! ! D93 D(18,17,19,11) -148.5865 calculate D2E/DX2 analytically ! ! D94 D(18,17,19,13) 148.586 calculate D2E/DX2 analytically ! ! D95 D(2,20,22,1) -0.0017 calculate D2E/DX2 analytically ! ! D96 D(2,20,22,23) 166.236 calculate D2E/DX2 analytically ! ! D97 D(21,20,22,1) -166.2382 calculate D2E/DX2 analytically ! ! D98 D(21,20,22,23) -0.0004 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.173560 1.364123 0.115504 2 6 0 -1.173877 -1.363939 0.114488 3 1 0 -1.072529 -2.443453 0.019635 4 1 0 -1.071918 2.443676 0.021425 5 6 0 0.738488 -0.694593 -0.998502 6 1 0 0.457085 -1.341901 -1.811732 7 6 0 0.738681 0.695095 -0.998006 8 1 0 0.457390 1.343081 -1.810730 9 6 0 -0.726767 -0.779299 1.438545 10 1 0 -1.415836 -1.142482 2.212355 11 1 0 0.255400 -1.184313 1.703091 12 6 0 -0.726591 0.778398 1.439124 13 1 0 0.255664 1.182991 1.703993 14 1 0 -1.415591 1.141158 2.213196 15 8 0 1.820872 1.147810 -0.247004 16 8 0 1.820589 -1.148119 -0.247840 17 6 0 2.428889 -0.000444 0.337803 18 1 0 3.506286 -0.000496 0.125202 19 1 0 2.260275 -0.000814 1.423807 20 6 0 -2.118096 -0.702951 -0.656961 21 1 0 -2.685745 -1.243352 -1.410893 22 6 0 -2.117915 0.703931 -0.656447 23 1 0 -2.685421 1.245027 -1.409990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.728062 0.000000 3 H 3.810122 1.088402 0.000000 4 H 1.088401 3.810117 4.887129 0.000000 5 C 3.022457 2.311690 2.715676 3.763848 0.000000 6 H 3.700785 2.524053 2.628124 4.475367 1.076818 7 C 2.311746 3.022440 3.763849 2.715704 1.389688 8 H 2.524048 3.700737 4.475347 2.628095 2.211526 9 C 2.558187 1.514873 2.214106 3.537644 2.844880 10 H 3.276972 2.123355 2.572627 4.216513 3.892470 11 H 3.325189 2.144472 2.486535 4.213321 2.787796 12 C 1.514869 2.558189 3.537647 2.214108 3.202839 13 H 2.144479 3.325202 4.213343 2.486531 3.325947 14 H 2.123347 3.276967 4.216496 2.572649 4.280775 15 O 3.024042 3.925313 4.619528 3.181125 2.265117 16 O 3.925342 3.024018 3.181127 4.619533 1.392883 17 C 3.858640 3.858616 4.281292 4.281293 2.263849 18 H 4.874755 4.874733 5.190831 5.190828 3.066788 19 H 3.919940 3.919926 4.364145 4.364140 2.943594 20 C 2.400342 1.386935 2.140173 3.384665 2.876941 21 H 3.378686 2.151064 2.467614 4.272020 3.492360 22 C 1.386928 2.400340 3.384662 2.140172 3.198735 23 H 2.151055 3.378683 4.272017 2.467611 3.956589 6 7 8 9 10 6 H 0.000000 7 C 2.211515 0.000000 8 H 2.684983 1.076816 0.000000 9 C 3.504615 3.202836 4.057649 0.000000 10 H 4.443071 4.280777 5.086474 1.097953 0.000000 11 H 3.524129 3.325907 4.333066 1.094839 1.747607 12 C 4.057687 2.844919 3.504601 1.557697 2.182366 13 H 4.333125 2.787857 3.524145 2.210479 2.908637 14 H 5.086506 3.892516 4.443063 2.182365 2.283640 15 O 3.241442 1.392872 2.083855 3.611826 4.665851 16 O 2.083855 2.265107 3.241452 3.077165 4.065346 17 C 3.210610 2.263838 3.210617 3.431678 4.427201 18 H 3.853402 3.066770 3.853414 4.500016 5.466958 19 H 3.939380 2.943588 3.939375 3.086855 3.929250 20 C 2.893668 3.198753 3.485765 2.516500 2.986525 21 H 3.169821 3.956609 4.090087 3.488874 3.840674 22 C 3.485791 2.876958 2.893628 2.919633 3.483128 23 H 4.090102 3.492368 3.169774 4.006042 4.520335 11 12 13 14 15 11 H 0.000000 12 C 2.210479 0.000000 13 H 2.367305 1.094841 0.000000 14 H 2.908648 1.097954 1.747607 0.000000 15 O 3.419411 3.077184 2.501500 4.065380 0.000000 16 O 2.501451 3.611847 3.419461 4.665870 2.295929 17 C 2.826591 3.431699 2.826642 4.427232 1.424840 18 H 3.802554 4.500035 3.802600 5.466988 2.073105 19 H 2.344822 3.086871 2.344859 3.929277 2.074613 20 C 3.381574 2.919633 3.842606 3.483110 4.371367 21 H 4.283774 4.006040 4.923571 4.520310 5.232771 22 C 3.842592 2.516496 3.381576 2.986516 3.984811 23 H 4.923555 3.488870 4.283774 3.840669 4.654961 16 17 18 19 20 16 O 0.000000 17 C 1.424838 0.000000 18 H 2.073107 1.098172 0.000000 19 H 2.074616 1.099016 1.799700 0.000000 20 C 3.984821 4.707244 5.721791 4.898237 0.000000 21 H 4.654977 5.546373 6.499656 5.834598 1.087508 22 C 4.371369 4.707240 5.721786 4.898231 1.406881 23 H 5.232768 5.546363 6.499644 5.834589 2.164146 21 22 23 21 H 0.000000 22 C 2.164147 0.000000 23 H 2.488379 1.087509 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.191431 1.364031 0.078641 2 6 0 -1.191396 -1.364030 0.078666 3 1 0 -1.086917 -2.443567 -0.012455 4 1 0 -1.086934 2.443562 -0.012528 5 6 0 0.755778 -0.694862 -0.972352 6 1 0 0.500814 -1.342516 -1.793981 7 6 0 0.755793 0.694826 -0.972385 8 1 0 0.500773 1.342466 -1.794004 9 6 0 -0.787272 -0.778828 1.416223 10 1 0 -1.500887 -1.141805 2.167557 11 1 0 0.185903 -1.183615 1.712451 12 6 0 -0.787297 0.778869 1.416208 13 1 0 0.185862 1.183690 1.712450 14 1 0 -1.500936 1.141835 2.167525 15 8 0 1.813157 1.147967 -0.187060 16 8 0 1.813169 -1.147962 -0.187020 17 6 0 2.402139 0.000015 0.417487 18 1 0 3.485830 0.000021 0.239730 19 1 0 2.198601 0.000036 1.497490 20 6 0 -2.110331 -0.703458 -0.723077 21 1 0 -2.653317 -1.244220 -1.494709 22 6 0 -2.110331 0.703423 -0.723099 23 1 0 -2.653312 1.244159 -1.494755 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9116024 1.0147173 0.9502811 Standard basis: 6-31G(d,p) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -2.251477874030 2.577645766676 0.148609398209 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -2.251477874030 2.577645766676 0.148609398209 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -2.251477874030 2.577645766676 0.148609398209 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -2.251477874030 2.577645766676 0.148609398209 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -2.251412439695 -2.577643943716 0.148656329205 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -2.251412439695 -2.577643943716 0.148656329205 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -2.251412439695 -2.577643943716 0.148656329205 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -2.251412439695 -2.577643943716 0.148656329205 0.8000000000D+00 0.1000000000D+01 Atom H3 Shell 9 S 3 bf 31 - 31 -2.053975581942 -4.617672686354 -0.023537356797 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 10 S 1 bf 32 - 32 -2.053975581942 -4.617672686354 -0.023537356797 0.1612777588D+00 0.1000000000D+01 Atom H3 Shell 11 P 1 bf 33 - 35 -2.053975581942 -4.617672686354 -0.023537356797 0.1100000000D+01 0.1000000000D+01 Atom H4 Shell 12 S 3 bf 36 - 36 -2.054008132325 4.617662746907 -0.023674671681 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 13 S 1 bf 37 - 37 -2.054008132325 4.617662746907 -0.023674671681 0.1612777588D+00 0.1000000000D+01 Atom H4 Shell 14 P 1 bf 38 - 40 -2.054008132325 4.617662746907 -0.023674671681 0.1100000000D+01 0.1000000000D+01 Atom C5 Shell 15 S 6 bf 41 - 41 1.428212633519 -1.313098745852 -1.837478725750 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 16 SP 3 bf 42 - 45 1.428212633519 -1.313098745852 -1.837478725750 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 17 SP 1 bf 46 - 49 1.428212633519 -1.313098745852 -1.837478725750 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 18 D 1 bf 50 - 55 1.428212633519 -1.313098745852 -1.837478725750 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 56 - 56 0.946401802157 -2.536988268506 -3.390133526827 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 57 - 57 0.946401802157 -2.536988268506 -3.390133526827 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 21 P 1 bf 58 - 60 0.946401802157 -2.536988268506 -3.390133526827 0.1100000000D+01 0.1000000000D+01 Atom C7 Shell 22 S 6 bf 61 - 61 1.428241844033 1.313030604714 -1.837541120917 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 23 SP 3 bf 62 - 65 1.428241844033 1.313030604714 -1.837541120917 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 24 SP 1 bf 66 - 69 1.428241844033 1.313030604714 -1.837541120917 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 25 D 1 bf 70 - 75 1.428241844033 1.313030604714 -1.837541120917 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 26 S 3 bf 76 - 76 0.946324573281 2.536893939511 -3.390176865704 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 27 S 1 bf 77 - 77 0.946324573281 2.536893939511 -3.390176865704 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 28 P 1 bf 78 - 80 0.946324573281 2.536893939511 -3.390176865704 0.1100000000D+01 0.1000000000D+01 Atom C9 Shell 29 S 6 bf 81 - 81 -1.487728650743 -1.471771765362 2.676274435668 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 30 SP 3 bf 82 - 85 -1.487728650743 -1.471771765362 2.676274435668 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 31 SP 1 bf 86 - 89 -1.487728650743 -1.471771765362 2.676274435668 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 32 D 1 bf 90 - 95 -1.487728650743 -1.471771765362 2.676274435668 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 33 S 3 bf 96 - 96 -2.836265623163 -2.157698282488 4.096088639764 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 34 S 1 bf 97 - 97 -2.836265623163 -2.157698282488 4.096088639764 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 35 P 1 bf 98 - 100 -2.836265623163 -2.157698282488 4.096088639764 0.1100000000D+01 0.1000000000D+01 Atom H11 Shell 36 S 3 bf 101 - 101 0.351305869760 -2.236707337123 3.236063870516 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 37 S 1 bf 102 - 102 0.351305869760 -2.236707337123 3.236063870516 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 38 P 1 bf 103 - 105 0.351305869760 -2.236707337123 3.236063870516 0.1100000000D+01 0.1000000000D+01 Atom C12 Shell 39 S 6 bf 106 - 106 -1.487775139941 1.471848195553 2.676245555340 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 40 SP 3 bf 107 - 110 -1.487775139941 1.471848195553 2.676245555340 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 41 SP 1 bf 111 - 114 -1.487775139941 1.471848195553 2.676245555340 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 42 D 1 bf 115 - 120 -1.487775139941 1.471848195553 2.676245555340 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 43 S 3 bf 121 - 121 0.351227557424 2.236849974271 3.236060900069 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 44 S 1 bf 122 - 122 0.351227557424 2.236849974271 3.236060900069 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 45 P 1 bf 123 - 125 0.351227557424 2.236849974271 3.236060900069 0.1100000000D+01 0.1000000000D+01 Atom H14 Shell 46 S 3 bf 126 - 126 -2.836357136965 2.157755024250 4.096029419988 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 47 S 1 bf 127 - 127 -2.836357136965 2.157755024250 4.096029419988 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 48 P 1 bf 128 - 130 -2.836357136965 2.157755024250 4.096029419988 0.1100000000D+01 0.1000000000D+01 Atom O15 Shell 49 S 6 bf 131 - 131 3.426370313073 2.169343430196 -0.353491397092 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O15 Shell 50 SP 3 bf 132 - 135 3.426370313073 2.169343430196 -0.353491397092 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O15 Shell 51 SP 1 bf 136 - 139 3.426370313073 2.169343430196 -0.353491397092 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O15 Shell 52 D 1 bf 140 - 145 3.426370313073 2.169343430196 -0.353491397092 0.8000000000D+00 0.1000000000D+01 Atom O16 Shell 53 S 6 bf 146 - 146 3.426393234028 -2.169333253544 -0.353416754579 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O16 Shell 54 SP 3 bf 147 - 150 3.426393234028 -2.169333253544 -0.353416754579 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O16 Shell 55 SP 1 bf 151 - 154 3.426393234028 -2.169333253544 -0.353416754579 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O16 Shell 56 D 1 bf 155 - 160 3.426393234028 -2.169333253544 -0.353416754579 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 57 S 6 bf 161 - 161 4.539385344338 0.000028226690 0.788935529056 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 58 SP 3 bf 162 - 165 4.539385344338 0.000028226690 0.788935529056 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 59 SP 1 bf 166 - 169 4.539385344338 0.000028226690 0.788935529056 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 60 D 1 bf 170 - 175 4.539385344338 0.000028226690 0.788935529056 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 61 S 3 bf 176 - 176 6.587263411481 0.000039033318 0.453024359631 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 62 S 1 bf 177 - 177 6.587263411481 0.000039033318 0.453024359631 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 63 P 1 bf 178 - 180 6.587263411481 0.000039033318 0.453024359631 0.1100000000D+01 0.1000000000D+01 Atom H19 Shell 64 S 3 bf 181 - 181 4.154753675568 0.000068686890 2.829846738994 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 65 S 1 bf 182 - 182 4.154753675568 0.000068686890 2.829846738994 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 66 P 1 bf 183 - 185 4.154753675568 0.000068686890 2.829846738994 0.1100000000D+01 0.1000000000D+01 Atom C20 Shell 67 S 6 bf 186 - 186 -3.987948096696 -1.329343355321 -1.366417775164 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C20 Shell 68 SP 3 bf 187 - 190 -3.987948096696 -1.329343355321 -1.366417775164 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C20 Shell 69 SP 1 bf 191 - 194 -3.987948096696 -1.329343355321 -1.366417775164 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C20 Shell 70 D 1 bf 195 - 200 -3.987948096696 -1.329343355321 -1.366417775164 0.8000000000D+00 0.1000000000D+01 Atom H21 Shell 71 S 3 bf 201 - 201 -5.014041739392 -2.351235758529 -2.824591493881 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 72 S 1 bf 202 - 202 -5.014041739392 -2.351235758529 -2.824591493881 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 73 P 1 bf 203 - 205 -5.014041739392 -2.351235758529 -2.824591493881 0.1100000000D+01 0.1000000000D+01 Atom C22 Shell 74 S 6 bf 206 - 206 -3.987948311934 1.329277027898 -1.366459941045 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C22 Shell 75 SP 3 bf 207 - 210 -3.987948311934 1.329277027898 -1.366459941045 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C22 Shell 76 SP 1 bf 211 - 214 -3.987948311934 1.329277027898 -1.366459941045 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C22 Shell 77 D 1 bf 215 - 220 -3.987948311934 1.329277027898 -1.366459941045 0.8000000000D+00 0.1000000000D+01 Atom H23 Shell 78 S 3 bf 221 - 221 -5.014032905801 2.351119446959 -2.824676908303 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 79 S 1 bf 222 - 222 -5.014032905801 2.351119446959 -2.824676908303 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 80 P 1 bf 223 - 225 -5.014032905801 2.351119446959 -2.824676908303 0.1100000000D+01 0.1000000000D+01 There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.8650972885 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.00D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\tyl214\TS lab\Exercise 2\TS_J_631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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(RB3LYP) = -500.506565051 A.U. after 1 cycles NFock= 1 Conv=0.29D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 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. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.79D+02 8.76D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 3.30D+01 1.09D+00. 69 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 2.75D-01 9.57D-02. 69 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 6.80D-04 3.91D-03. 69 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 1.05D-06 1.85D-04. 53 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 1.22D-09 5.93D-06. 6 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 1.34D-12 2.51D-07. 2 vectors produced by pass 7 Test12= 1.05D-14 1.39D-09 XBig12= 1.08D-15 7.02D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 406 with 72 vectors. Isotropic polarizability for W= 0.000000 102.07 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) (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) (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) (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) (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) (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) (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) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17741 -19.17740 -10.29325 -10.23913 -10.23855 Alpha occ. eigenvalues -- -10.18675 -10.18673 -10.18061 -10.18043 -10.16952 Alpha occ. eigenvalues -- -10.16901 -1.10742 -1.01346 -0.82960 -0.76603 Alpha occ. eigenvalues -- -0.73396 -0.72892 -0.64385 -0.61433 -0.60390 Alpha occ. eigenvalues -- -0.58460 -0.53190 -0.51124 -0.49364 -0.46948 Alpha occ. eigenvalues -- -0.44622 -0.44318 -0.44091 -0.40589 -0.39729 Alpha occ. eigenvalues -- -0.38930 -0.38389 -0.37336 -0.35540 -0.34900 Alpha occ. eigenvalues -- -0.32827 -0.31907 -0.31685 -0.28639 -0.19840 Alpha occ. eigenvalues -- -0.18616 Alpha virt. eigenvalues -- -0.00762 0.00954 0.08358 0.11235 0.11804 Alpha virt. eigenvalues -- 0.12095 0.12311 0.13534 0.14372 0.14546 Alpha virt. eigenvalues -- 0.16316 0.17130 0.17726 0.19269 0.19698 Alpha virt. eigenvalues -- 0.20331 0.22861 0.23590 0.24204 0.24832 Alpha virt. eigenvalues -- 0.30317 0.31164 0.32471 0.36850 0.42941 Alpha virt. eigenvalues -- 0.47106 0.47508 0.48508 0.50602 0.52006 Alpha virt. eigenvalues -- 0.54454 0.54458 0.54649 0.56783 0.57683 Alpha virt. eigenvalues -- 0.60393 0.60773 0.61228 0.63136 0.66182 Alpha virt. eigenvalues -- 0.67516 0.70392 0.71606 0.73551 0.74798 Alpha virt. eigenvalues -- 0.76530 0.78405 0.78729 0.79539 0.81923 Alpha virt. eigenvalues -- 0.83518 0.83625 0.84763 0.86002 0.86366 Alpha virt. eigenvalues -- 0.86784 0.87210 0.87919 0.90079 0.91502 Alpha virt. eigenvalues -- 0.92342 0.94175 0.99477 1.00113 1.01423 Alpha virt. eigenvalues -- 1.01442 1.07571 1.08803 1.09965 1.13571 Alpha virt. eigenvalues -- 1.13781 1.17553 1.19388 1.23494 1.25415 Alpha virt. eigenvalues -- 1.32782 1.33255 1.35518 1.37545 1.37717 Alpha virt. eigenvalues -- 1.39083 1.42797 1.45749 1.46390 1.53864 Alpha virt. eigenvalues -- 1.58276 1.62006 1.66130 1.68204 1.70186 Alpha virt. eigenvalues -- 1.71891 1.72681 1.75094 1.82024 1.84668 Alpha virt. eigenvalues -- 1.85738 1.85856 1.86686 1.89240 1.90824 Alpha virt. eigenvalues -- 1.93105 1.93643 1.93851 1.94831 1.94979 Alpha virt. eigenvalues -- 1.97465 2.01521 2.01644 2.04340 2.05465 Alpha virt. eigenvalues -- 2.05647 2.07353 2.09076 2.13135 2.14940 Alpha virt. eigenvalues -- 2.21399 2.25845 2.26458 2.27528 2.29604 Alpha virt. eigenvalues -- 2.30062 2.32923 2.33014 2.35663 2.37027 Alpha virt. eigenvalues -- 2.39161 2.42145 2.43429 2.44435 2.44811 Alpha virt. eigenvalues -- 2.45639 2.48158 2.48246 2.50093 2.53533 Alpha virt. eigenvalues -- 2.54171 2.55561 2.58450 2.59446 2.60119 Alpha virt. eigenvalues -- 2.60715 2.63136 2.63888 2.70086 2.72591 Alpha virt. eigenvalues -- 2.73447 2.75380 2.77409 2.77855 2.81131 Alpha virt. eigenvalues -- 2.82601 2.85034 2.85781 2.89834 2.93317 Alpha virt. eigenvalues -- 2.95613 2.97257 3.04670 3.07409 3.11397 Alpha virt. eigenvalues -- 3.24275 3.24910 3.26567 3.26793 3.27987 Alpha virt. eigenvalues -- 3.32657 3.36976 3.40039 3.43032 3.47482 Alpha virt. eigenvalues -- 3.55594 3.63655 3.75670 4.05928 4.18898 Alpha virt. eigenvalues -- 4.21724 4.35459 4.41708 4.49211 4.52875 Alpha virt. eigenvalues -- 4.57795 4.65497 4.82764 5.03832 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17741 -19.17740 -10.29325 -10.23913 -10.23855 1 1 C 1S -0.00002 0.00000 0.00004 -0.00011 0.00024 2 2S -0.00015 -0.00004 0.00012 -0.00041 0.00087 3 2PX 0.00001 0.00002 0.00004 -0.00011 0.00008 4 2PY 0.00000 0.00000 -0.00005 0.00006 -0.00014 5 2PZ 0.00000 0.00001 0.00003 -0.00003 0.00010 6 3S 0.00116 0.00012 -0.00081 0.00146 -0.00368 7 3PX -0.00005 -0.00014 -0.00024 0.00098 -0.00081 8 3PY -0.00049 0.00001 0.00070 -0.00040 0.00142 9 3PZ -0.00008 -0.00025 -0.00042 0.00006 0.00003 10 4XX 0.00002 0.00001 0.00005 -0.00005 0.00014 11 4YY -0.00002 -0.00001 0.00006 -0.00025 0.00033 12 4ZZ -0.00001 0.00000 0.00004 -0.00013 0.00021 13 4XY 0.00001 0.00001 0.00002 -0.00006 0.00008 14 4XZ 0.00002 0.00000 -0.00003 -0.00010 0.00012 15 4YZ -0.00001 0.00001 0.00002 0.00003 -0.00006 16 2 C 1S 0.00001 -0.00002 0.00004 -0.00011 -0.00024 17 2S 0.00009 -0.00012 0.00012 -0.00041 -0.00087 18 2PX 0.00001 0.00002 0.00004 -0.00011 -0.00008 19 2PY 0.00000 0.00000 0.00005 -0.00006 -0.00014 20 2PZ 0.00000 0.00001 0.00003 -0.00003 -0.00010 21 3S -0.00085 0.00081 -0.00081 0.00145 0.00369 22 3PX -0.00005 -0.00014 -0.00024 0.00097 0.00081 23 3PY -0.00039 0.00029 -0.00070 0.00039 0.00142 24 3PZ -0.00009 -0.00025 -0.00042 0.00006 -0.00003 25 4XX -0.00001 0.00002 0.00005 -0.00005 -0.00014 26 4YY 0.00001 -0.00002 0.00006 -0.00024 -0.00033 27 4ZZ 0.00001 -0.00001 0.00004 -0.00013 -0.00021 28 4XY 0.00000 -0.00001 -0.00002 0.00006 0.00008 29 4XZ -0.00001 0.00001 -0.00003 -0.00010 -0.00012 30 4YZ -0.00001 0.00000 -0.00002 -0.00003 -0.00006 31 3 H 1S 0.00000 -0.00001 -0.00003 -0.00004 -0.00003 32 2S -0.00009 0.00006 -0.00027 -0.00003 0.00004 33 3PX 0.00000 0.00002 0.00003 -0.00007 -0.00009 34 3PY 0.00000 0.00000 -0.00002 0.00005 0.00004 35 3PZ 0.00000 0.00002 0.00002 0.00000 0.00002 36 4 H 1S -0.00001 -0.00001 -0.00003 -0.00004 0.00003 37 2S 0.00010 -0.00001 -0.00027 -0.00003 -0.00005 38 3PX 0.00001 0.00001 0.00003 -0.00007 0.00009 39 3PY 0.00000 0.00000 0.00002 -0.00005 0.00004 40 3PZ 0.00001 0.00002 0.00002 0.00000 -0.00002 41 5 C 1S -0.00001 0.00001 -0.00012 0.70160 0.70284 42 2S -0.00007 0.00030 -0.00039 0.03457 0.03562 43 2PX -0.00015 0.00021 0.00006 0.00040 0.00034 44 2PY 0.00006 -0.00015 -0.00015 -0.00026 0.00007 45 2PZ -0.00010 0.00016 0.00001 0.00059 0.00064 46 3S 0.00120 -0.00188 0.00093 -0.00717 -0.01938 47 3PX 0.00086 -0.00077 0.00068 0.00005 -0.00012 48 3PY -0.00025 0.00060 0.00057 0.00041 -0.00514 49 3PZ 0.00080 -0.00061 0.00082 -0.00089 -0.00273 50 4XX -0.00008 0.00009 0.00007 -0.00635 -0.00607 51 4YY -0.00015 0.00005 -0.00003 -0.00640 -0.00577 52 4ZZ -0.00007 0.00005 -0.00002 -0.00627 -0.00596 53 4XY 0.00000 -0.00008 0.00004 -0.00008 0.00004 54 4XZ -0.00006 0.00006 0.00018 0.00020 0.00021 55 4YZ -0.00001 -0.00006 0.00001 0.00011 0.00009 56 6 H 1S 0.00002 0.00010 0.00006 -0.00030 -0.00019 57 2S 0.00011 0.00006 0.00039 0.00131 0.00056 58 3PX -0.00002 -0.00001 -0.00003 -0.00005 -0.00010 59 3PY 0.00003 -0.00003 0.00000 -0.00006 0.00000 60 3PZ 0.00003 -0.00001 -0.00001 -0.00007 -0.00019 61 7 C 1S 0.00001 0.00000 -0.00012 0.70250 -0.70194 62 2S 0.00024 0.00019 -0.00039 0.03462 -0.03557 63 2PX 0.00025 0.00008 0.00006 0.00040 -0.00034 64 2PY 0.00014 0.00009 0.00015 0.00026 0.00007 65 2PZ 0.00018 0.00006 0.00001 0.00059 -0.00064 66 3S -0.00210 -0.00075 0.00093 -0.00720 0.01937 67 3PX -0.00114 -0.00008 0.00068 0.00005 0.00012 68 3PY -0.00057 -0.00032 -0.00057 -0.00041 -0.00515 69 3PZ -0.00100 0.00000 0.00082 -0.00089 0.00273 70 4XX 0.00012 0.00002 0.00007 -0.00636 0.00607 71 4YY 0.00015 -0.00005 -0.00003 -0.00641 0.00577 72 4ZZ 0.00009 0.00000 -0.00002 -0.00628 0.00595 73 4XY 0.00005 0.00006 -0.00004 0.00008 0.00004 74 4XZ 0.00008 0.00001 0.00018 0.00020 -0.00021 75 4YZ 0.00003 0.00005 -0.00001 -0.00011 0.00009 76 8 H 1S 0.00005 0.00009 0.00006 -0.00030 0.00019 77 2S -0.00005 0.00012 0.00039 0.00131 -0.00056 78 3PX 0.00001 -0.00002 -0.00003 -0.00005 0.00010 79 3PY 0.00005 0.00001 0.00000 0.00006 0.00000 80 3PZ -0.00003 0.00001 -0.00001 -0.00007 0.00019 81 9 C 1S -0.00001 -0.00001 -0.00002 -0.00010 -0.00015 82 2S -0.00004 -0.00005 -0.00005 -0.00011 -0.00029 83 2PX -0.00003 0.00002 -0.00006 -0.00011 -0.00014 84 2PY -0.00001 -0.00001 -0.00004 -0.00004 0.00003 85 2PZ 0.00001 -0.00002 -0.00001 0.00019 0.00026 86 3S 0.00046 0.00022 0.00055 -0.00030 0.00035 87 3PX -0.00002 0.00015 0.00002 0.00059 0.00150 88 3PY 0.00017 -0.00015 -0.00001 0.00022 0.00093 89 3PZ -0.00043 0.00022 -0.00045 -0.00029 -0.00066 90 4XX -0.00004 0.00003 -0.00006 -0.00008 -0.00015 91 4YY -0.00001 -0.00001 -0.00003 -0.00011 -0.00011 92 4ZZ -0.00001 -0.00002 0.00000 -0.00014 -0.00020 93 4XY 0.00000 -0.00001 -0.00002 -0.00003 0.00004 94 4XZ 0.00002 -0.00002 0.00004 0.00003 0.00005 95 4YZ 0.00000 0.00000 0.00002 0.00006 -0.00001 96 10 H 1S 0.00002 -0.00003 0.00002 0.00009 0.00017 97 2S 0.00012 -0.00007 0.00014 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0.00000 -0.00014 0.00020 118 4XY 0.00001 0.00000 0.00002 0.00003 0.00004 119 4XZ -0.00003 0.00000 0.00004 0.00003 -0.00005 120 4YZ 0.00000 0.00000 -0.00002 -0.00006 -0.00001 121 13 H 1S 0.00008 0.00000 -0.00007 -0.00005 0.00019 122 2S -0.00043 -0.00021 0.00013 -0.00030 0.00025 123 3PX 0.00003 0.00001 -0.00001 -0.00002 0.00003 124 3PY 0.00001 0.00000 -0.00001 0.00004 -0.00001 125 3PZ 0.00001 0.00002 -0.00002 0.00005 -0.00004 126 14 H 1S -0.00003 -0.00001 0.00002 0.00009 -0.00017 127 2S -0.00013 0.00002 0.00014 0.00056 -0.00094 128 3PX -0.00002 0.00000 0.00002 0.00004 -0.00005 129 3PY 0.00000 0.00000 -0.00001 -0.00002 0.00001 130 3PZ 0.00000 0.00000 -0.00001 -0.00006 0.00008 131 15 O 1S 0.89124 0.43721 -0.00007 -0.00003 0.00013 132 2S 0.02308 0.01140 0.00002 0.00012 0.00031 133 2PX -0.00023 -0.00011 -0.00009 0.00008 -0.00005 134 2PY -0.00080 -0.00037 0.00000 -0.00005 -0.00004 135 2PZ -0.00009 -0.00003 -0.00006 0.00006 -0.00001 136 3S 0.01193 0.00559 0.00115 -0.00013 -0.00340 137 3PX -0.00039 -0.00006 0.00053 -0.00029 0.00040 138 3PY -0.00028 -0.00023 0.00038 0.00077 0.00033 139 3PZ -0.00015 -0.00006 0.00040 -0.00014 -0.00014 140 4XX -0.00739 -0.00359 -0.00010 -0.00014 0.00036 141 4YY -0.00744 -0.00369 -0.00050 -0.00002 0.00036 142 4ZZ -0.00739 -0.00360 -0.00001 -0.00007 0.00033 143 4XY 0.00001 0.00000 0.00016 -0.00009 0.00018 144 4XZ -0.00003 -0.00004 -0.00020 -0.00032 0.00039 145 4YZ 0.00002 0.00001 0.00020 -0.00004 0.00013 146 16 O 1S -0.43720 0.89125 -0.00007 -0.00003 -0.00013 147 2S -0.01127 0.02314 0.00002 0.00012 -0.00031 148 2PX 0.00011 -0.00023 -0.00009 0.00008 0.00005 149 2PY -0.00041 0.00079 0.00000 0.00005 -0.00004 150 2PZ 0.00006 -0.00008 -0.00006 0.00006 0.00001 151 3S -0.00602 0.01172 0.00116 -0.00014 0.00340 152 3PX 0.00027 -0.00029 0.00053 -0.00029 -0.00040 153 3PY -0.00008 0.00036 -0.00038 -0.00077 0.00033 154 3PZ 0.00009 -0.00014 0.00040 -0.00014 0.00014 155 4XX 0.00365 -0.00736 -0.00010 -0.00014 -0.00036 156 4YY 0.00363 -0.00747 -0.00050 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0.65111 66 3S 0.48419 67 3PX 0.24702 68 3PY 0.16556 69 3PZ 0.26045 70 4XX -0.00806 71 4YY 0.00068 72 4ZZ -0.00738 73 4XY 0.01101 74 4XZ 0.01078 75 4YZ 0.01312 76 8 H 1S 0.53482 77 2S 0.32639 78 3PX 0.00302 79 3PY 0.00433 80 3PZ 0.00614 81 9 C 1S 1.99229 82 2S 0.68594 83 2PX 0.72128 84 2PY 0.68397 85 2PZ 0.69441 86 3S 0.57700 87 3PX 0.31307 88 3PY 0.25479 89 3PZ 0.26659 90 4XX -0.00909 91 4YY -0.00422 92 4ZZ -0.00640 93 4XY 0.00657 94 4XZ 0.00885 95 4YZ 0.00725 96 10 H 1S 0.53368 97 2S 0.34967 98 3PX 0.00455 99 3PY 0.00279 100 3PZ 0.00473 101 11 H 1S 0.53585 102 2S 0.34827 103 3PX 0.00651 104 3PY 0.00291 105 3PZ 0.00270 106 12 C 1S 1.99229 107 2S 0.68594 108 2PX 0.72127 109 2PY 0.68397 110 2PZ 0.69442 111 3S 0.57700 112 3PX 0.31307 113 3PY 0.25479 114 3PZ 0.26659 115 4XX -0.00909 116 4YY -0.00422 117 4ZZ -0.00640 118 4XY 0.00657 119 4XZ 0.00885 120 4YZ 0.00725 121 13 H 1S 0.53585 122 2S 0.34828 123 3PX 0.00651 124 3PY 0.00291 125 3PZ 0.00270 126 14 H 1S 0.53368 127 2S 0.34967 128 3PX 0.00455 129 3PY 0.00279 130 3PZ 0.00473 131 15 O 1S 1.99235 132 2S 0.89798 133 2PX 0.93666 134 2PY 0.96337 135 2PZ 1.01161 136 3S 1.01593 137 3PX 0.52453 138 3PY 0.56227 139 3PZ 0.57283 140 4XX 0.00066 141 4YY -0.00194 142 4ZZ -0.00549 143 4XY 0.00770 144 4XZ 0.00378 145 4YZ 0.00700 146 16 O 1S 1.99235 147 2S 0.89798 148 2PX 0.93666 149 2PY 0.96336 150 2PZ 1.01161 151 3S 1.01594 152 3PX 0.52453 153 3PY 0.56227 154 3PZ 0.57284 155 4XX 0.00066 156 4YY -0.00194 157 4ZZ -0.00549 158 4XY 0.00770 159 4XZ 0.00378 160 4YZ 0.00700 161 17 C 1S 1.99198 162 2S 0.71728 163 2PX 0.72538 164 2PY 0.52979 165 2PZ 0.72031 166 3S 0.42460 167 3PX 0.22911 168 3PY 0.09159 169 3PZ 0.22091 170 4XX 0.00128 171 4YY 0.00328 172 4ZZ 0.00110 173 4XY 0.01768 174 4XZ 0.00682 175 4YZ 0.01931 176 18 H 1S 0.54470 177 2S 0.33550 178 3PX 0.00783 179 3PY 0.00102 180 3PZ 0.00199 181 19 H 1S 0.54544 182 2S 0.34422 183 3PX 0.00208 184 3PY 0.00122 185 3PZ 0.00765 186 20 C 1S 1.99196 187 2S 0.70686 188 2PX 0.64842 189 2PY 0.74715 190 2PZ 0.68007 191 3S 0.49462 192 3PX 0.31231 193 3PY 0.19410 194 3PZ 0.29450 195 4XX -0.01448 196 4YY -0.00121 197 4ZZ -0.01163 198 4XY 0.00853 199 4XZ 0.00465 200 4YZ 0.00943 201 21 H 1S 0.53781 202 2S 0.37695 203 3PX 0.00400 204 3PY 0.00352 205 3PZ 0.00548 206 22 C 1S 1.99196 207 2S 0.70686 208 2PX 0.64842 209 2PY 0.74715 210 2PZ 0.68007 211 3S 0.49462 212 3PX 0.31232 213 3PY 0.19409 214 3PZ 0.29450 215 4XX -0.01448 216 4YY -0.00121 217 4ZZ -0.01163 218 4XY 0.00853 219 4XZ 0.00465 220 4YZ 0.00943 221 23 H 1S 0.53781 222 2S 0.37695 223 3PX 0.00400 224 3PY 0.00352 225 3PZ 0.00548 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.971108 -0.023910 0.000126 0.372416 -0.007048 0.001023 2 C -0.023910 4.971112 0.372415 0.000126 0.112290 -0.018276 3 H 0.000126 0.372415 0.644884 -0.000005 -0.008886 -0.000749 4 H 0.372416 0.000126 -0.000005 0.644883 0.001179 -0.000035 5 C -0.007048 0.112290 -0.008886 0.001179 4.864826 0.393092 6 H 0.001023 -0.018276 -0.000749 -0.000035 0.393092 0.570505 7 C 0.112282 -0.007048 0.001179 -0.008885 0.487562 -0.041982 8 H -0.018273 0.001023 -0.000035 -0.000749 -0.041982 -0.000317 9 C -0.034996 0.372359 -0.049689 0.005246 -0.004407 0.000394 10 H 0.002437 -0.039892 -0.000942 -0.000120 0.001980 -0.000067 11 H 0.001531 -0.033731 -0.001263 -0.000161 -0.010787 0.000553 12 C 0.372362 -0.034997 0.005246 -0.049689 -0.014402 0.000296 13 H -0.033729 0.001531 -0.000161 -0.001263 0.000517 -0.000050 14 H -0.039894 0.002437 -0.000120 -0.000942 0.000382 0.000004 15 O -0.010667 -0.000381 -0.000013 0.000538 -0.039772 0.002530 16 O -0.000381 -0.010666 0.000538 -0.000013 0.227811 -0.035464 17 C 0.000223 0.000223 -0.000030 -0.000030 -0.056680 0.005403 18 H -0.000072 -0.000072 0.000000 0.000000 0.003812 0.000072 19 H 0.000702 0.000702 0.000012 0.000012 0.004750 -0.000396 20 C -0.048945 0.546168 -0.041026 0.007435 -0.017744 -0.004305 21 H 0.005961 -0.050185 -0.008626 -0.000152 0.000521 0.000358 22 C 0.546177 -0.048942 0.007435 -0.041026 -0.022320 0.002088 23 H -0.050185 0.005961 -0.000152 -0.008626 -0.000046 0.000019 7 8 9 10 11 12 1 C 0.112282 -0.018273 -0.034996 0.002437 0.001531 0.372362 2 C -0.007048 0.001023 0.372359 -0.039892 -0.033731 -0.034997 3 H 0.001179 -0.000035 -0.049689 -0.000942 -0.001263 0.005246 4 H -0.008885 -0.000749 0.005246 -0.000120 -0.000161 -0.049689 5 C 0.487562 -0.041982 -0.004407 0.001980 -0.010787 -0.014402 6 H -0.041982 -0.000317 0.000394 -0.000067 0.000553 0.000296 7 C 4.864812 0.393093 -0.014403 0.000382 0.000517 -0.004405 8 H 0.393093 0.570500 0.000296 0.000004 -0.000050 0.000394 9 C -0.014403 0.000296 4.950584 0.385657 0.362159 0.338141 10 H 0.000382 0.000004 0.385657 0.636239 -0.042528 -0.033940 11 H 0.000517 -0.000050 0.362159 -0.042528 0.642327 -0.028221 12 C -0.004405 0.000394 0.338141 -0.033940 -0.028221 4.950578 13 H -0.010786 0.000552 -0.028221 0.004604 -0.013679 0.362159 14 H 0.001980 -0.000067 -0.033941 -0.014117 0.004604 0.385658 15 O 0.227817 -0.035463 0.000395 -0.000028 0.000136 -0.005145 16 O -0.039771 0.002530 -0.005146 0.000032 0.013111 0.000395 17 C -0.056680 0.005403 -0.000351 -0.000020 -0.000768 -0.000351 18 H 0.003812 0.000072 0.000060 -0.000002 0.000254 0.000060 19 H 0.004751 -0.000396 0.000442 0.000089 -0.002380 0.000442 20 C -0.022321 0.002088 -0.028126 -0.006030 0.003712 -0.029566 21 H -0.000046 0.000019 0.005509 -0.000043 -0.000209 -0.000095 22 C -0.017738 -0.004306 -0.029567 0.001736 0.001088 -0.028128 23 H 0.000521 0.000358 -0.000095 -0.000001 0.000018 0.005509 13 14 15 16 17 18 1 C -0.033729 -0.039894 -0.010667 -0.000381 0.000223 -0.000072 2 C 0.001531 0.002437 -0.000381 -0.010666 0.000223 -0.000072 3 H -0.000161 -0.000120 -0.000013 0.000538 -0.000030 0.000000 4 H -0.001263 -0.000942 0.000538 -0.000013 -0.000030 0.000000 5 C 0.000517 0.000382 -0.039772 0.227811 -0.056680 0.003812 6 H -0.000050 0.000004 0.002530 -0.035464 0.005403 0.000072 7 C -0.010786 0.001980 0.227817 -0.039771 -0.056680 0.003812 8 H 0.000552 -0.000067 -0.035463 0.002530 0.005403 0.000072 9 C -0.028221 -0.033941 0.000395 -0.005146 -0.000351 0.000060 10 H 0.004604 -0.014117 -0.000028 0.000032 -0.000020 -0.000002 11 H -0.013679 0.004604 0.000136 0.013111 -0.000768 0.000254 12 C 0.362159 0.385658 -0.005145 0.000395 -0.000351 0.000060 13 H 0.642327 -0.042528 0.013109 0.000136 -0.000768 0.000254 14 H -0.042528 0.636239 0.000032 -0.000028 -0.000020 -0.000002 15 O 0.013109 0.000032 8.207627 -0.042330 0.255529 -0.035063 16 O 0.000136 -0.000028 -0.042330 8.207634 0.255533 -0.035063 17 C -0.000768 -0.000020 0.255529 0.255533 4.546172 0.376636 18 H 0.000254 -0.000002 -0.035063 -0.035063 0.376636 0.650526 19 H -0.002380 0.000089 -0.050680 -0.050680 0.371231 -0.074250 20 C 0.001088 0.001736 0.000486 0.000583 -0.000122 0.000006 21 H 0.000018 -0.000001 0.000001 -0.000015 0.000000 0.000000 22 C 0.003712 -0.006030 0.000583 0.000486 -0.000122 0.000006 23 H -0.000209 -0.000043 -0.000015 0.000001 0.000000 0.000000 19 20 21 22 23 1 C 0.000702 -0.048945 0.005961 0.546177 -0.050185 2 C 0.000702 0.546168 -0.050185 -0.048942 0.005961 3 H 0.000012 -0.041026 -0.008626 0.007435 -0.000152 4 H 0.000012 0.007435 -0.000152 -0.041026 -0.008626 5 C 0.004750 -0.017744 0.000521 -0.022320 -0.000046 6 H -0.000396 -0.004305 0.000358 0.002088 0.000019 7 C 0.004751 -0.022321 -0.000046 -0.017738 0.000521 8 H -0.000396 0.002088 0.000019 -0.004306 0.000358 9 C 0.000442 -0.028126 0.005509 -0.029567 -0.000095 10 H 0.000089 -0.006030 -0.000043 0.001736 -0.000001 11 H -0.002380 0.003712 -0.000209 0.001088 0.000018 12 C 0.000442 -0.029566 -0.000095 -0.028128 0.005509 13 H -0.002380 0.001088 0.000018 0.003712 -0.000209 14 H 0.000089 0.001736 -0.000001 -0.006030 -0.000043 15 O -0.050680 0.000486 0.000001 0.000583 -0.000015 16 O -0.050680 0.000583 -0.000015 0.000486 0.000001 17 C 0.371231 -0.000122 0.000000 -0.000122 0.000000 18 H -0.074250 0.000006 0.000000 0.000006 0.000000 19 H 0.698672 -0.000063 0.000000 -0.000063 0.000000 20 C -0.000063 4.861652 0.376961 0.511648 -0.050025 21 H 0.000000 0.376961 0.655786 -0.050025 -0.007978 22 C -0.000063 0.511648 -0.050025 4.861634 0.376961 23 H 0.000000 -0.050025 -0.007978 0.376961 0.655787 Mulliken charges: 1 1 C -0.118247 2 C -0.118246 3 H 0.079861 4 H 0.079861 5 C 0.125350 6 H 0.125304 7 C 0.125359 8 H 0.125306 9 C -0.192301 10 H 0.104571 11 H 0.103768 12 C -0.192303 13 H 0.103767 14 H 0.104572 15 O -0.489228 16 O -0.489234 17 C 0.299591 18 H 0.108954 19 H 0.099394 20 C -0.065288 21 H 0.072239 22 C -0.065287 23 H 0.072239 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.038386 2 C -0.038385 5 C 0.250654 7 C 0.250665 9 C 0.016037 12 C 0.016036 15 O -0.489228 16 O -0.489234 17 C 0.507939 20 C 0.006950 22 C 0.006952 APT charges: 1 1 C 0.121104 2 C 0.121127 3 H -0.025330 4 H -0.025329 5 C 0.343618 6 H 0.009952 7 C 0.343646 8 H 0.009957 9 C 0.066260 10 H -0.040479 11 H -0.019694 12 C 0.066262 13 H -0.019696 14 H -0.040480 15 O -0.677007 16 O -0.676989 17 C 0.781681 18 H -0.076080 19 H -0.067910 20 C -0.101154 21 H 0.003831 22 C -0.101122 23 H 0.003829 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.095775 2 C 0.095797 5 C 0.353571 7 C 0.353603 9 C 0.006088 12 C 0.006087 15 O -0.677007 16 O -0.676989 17 C 0.637691 20 C -0.097323 22 C -0.097292 Electronic spatial extent (au): = 1460.8515 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3014 Y= 0.0001 Z= -0.2277 Tot= 0.3778 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0161 YY= -66.3015 ZZ= -61.1333 XY= 0.0001 XZ= 2.5791 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5325 YY= -1.8178 ZZ= 3.3503 XY= 0.0001 XZ= 2.5791 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.3749 YYY= -0.0001 ZZZ= -4.4615 XYY= -4.5793 XXY= 0.0004 XXZ= 2.4193 XZZ= 4.3619 YZZ= 0.0002 YYZ= -4.5692 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1024.8101 YYYY= -454.4634 ZZZZ= -400.8204 XXXY= 0.0013 XXXZ= 25.0748 YYYX= 0.0004 YYYZ= -0.0001 ZZZX= -1.5718 ZZZY= -0.0005 XXYY= -270.1184 XXZZ= -230.5283 YYZZ= -137.1146 XXYZ= 0.0005 YYXZ= 2.4999 ZZXY= -0.0001 N-N= 6.508650972885D+02 E-N=-2.466744455827D+03 KE= 4.958815886891D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.177408 29.026224 2 O -19.177403 29.026372 3 O -10.293249 15.889055 4 O -10.239130 15.881496 5 O -10.238551 15.892767 6 O -10.186749 15.890831 7 O -10.186727 15.884933 8 O -10.180607 15.883419 9 O -10.180430 15.890072 10 O -10.169519 15.876467 11 O -10.169014 15.886375 12 O -1.107421 2.299111 13 O -1.013458 2.787812 14 O -0.829598 1.403785 15 O -0.766032 1.725789 16 O -0.733956 1.479822 17 O -0.728920 1.518943 18 O -0.643853 1.896824 19 O -0.614329 1.758620 20 O -0.603900 1.462014 21 O -0.584604 1.411768 22 O -0.531902 1.336028 23 O -0.511240 1.177404 24 O -0.493637 0.993028 25 O -0.469478 1.355143 26 O -0.446221 1.569118 27 O -0.443177 1.215746 28 O -0.440909 1.502492 29 O -0.405888 1.356196 30 O -0.397287 1.211951 31 O -0.389298 1.709670 32 O -0.383895 1.292427 33 O -0.373359 1.586244 34 O -0.355404 2.366335 35 O -0.349000 1.408406 36 O -0.328274 1.781380 37 O -0.319072 1.470165 38 O -0.316850 1.391174 39 O -0.286387 1.369398 40 O -0.198397 1.279169 41 O -0.186155 1.796822 42 V -0.007624 1.480678 43 V 0.009540 1.671238 44 V 0.083585 0.941404 45 V 0.112347 0.986900 46 V 0.118036 1.786040 47 V 0.120946 1.828711 48 V 0.123106 0.999729 49 V 0.135344 1.073541 50 V 0.143720 1.562912 51 V 0.145461 1.037758 52 V 0.163159 1.617821 53 V 0.171300 1.396908 54 V 0.177259 1.369802 55 V 0.192688 1.270982 56 V 0.196984 2.347137 57 V 0.203313 1.218418 58 V 0.228612 1.305245 59 V 0.235897 1.139593 60 V 0.242038 1.406850 61 V 0.248323 1.431247 62 V 0.303167 1.679667 63 V 0.311639 1.474996 64 V 0.324705 1.763777 65 V 0.368496 2.506196 66 V 0.429409 1.911066 67 V 0.471059 1.799970 68 V 0.475083 1.839853 69 V 0.485079 1.593904 70 V 0.506023 1.998270 71 V 0.520061 2.130094 72 V 0.544542 2.495744 73 V 0.544579 1.918641 74 V 0.546485 1.917651 75 V 0.567825 2.362871 76 V 0.576831 2.179719 77 V 0.603925 2.293864 78 V 0.607729 1.954720 79 V 0.612284 1.906995 80 V 0.631363 2.376030 81 V 0.661820 2.527805 82 V 0.675159 2.540616 83 V 0.703918 2.359744 84 V 0.716057 2.416922 85 V 0.735505 2.508934 86 V 0.747985 2.574662 87 V 0.765300 2.164924 88 V 0.784051 2.360985 89 V 0.787288 2.564252 90 V 0.795385 2.382535 91 V 0.819232 2.476493 92 V 0.835176 2.290449 93 V 0.836253 2.666259 94 V 0.847625 2.529157 95 V 0.860022 2.460664 96 V 0.863664 2.556759 97 V 0.867837 2.411482 98 V 0.872104 2.752436 99 V 0.879190 2.409446 100 V 0.900795 2.602811 101 V 0.915020 2.639586 102 V 0.923418 2.492862 103 V 0.941751 2.594340 104 V 0.994772 2.296213 105 V 1.001131 2.224601 106 V 1.014231 2.834061 107 V 1.014424 2.337048 108 V 1.075709 2.982866 109 V 1.088032 2.552941 110 V 1.099653 2.725270 111 V 1.135712 3.041912 112 V 1.137811 2.581180 113 V 1.175535 2.452604 114 V 1.193876 2.503996 115 V 1.234943 2.356063 116 V 1.254145 2.494514 117 V 1.327822 2.512632 118 V 1.332545 2.666453 119 V 1.355178 2.527596 120 V 1.375448 2.508723 121 V 1.377174 2.450050 122 V 1.390833 2.814545 123 V 1.427975 2.547614 124 V 1.457494 2.581001 125 V 1.463901 2.703840 126 V 1.538638 2.649705 127 V 1.582759 2.718101 128 V 1.620057 2.781962 129 V 1.661301 2.817214 130 V 1.682041 2.687313 131 V 1.701861 2.848349 132 V 1.718913 2.803436 133 V 1.726810 2.920919 134 V 1.750943 3.005846 135 V 1.820240 3.067792 136 V 1.846677 3.167258 137 V 1.857380 3.068209 138 V 1.858559 3.127951 139 V 1.866856 3.032144 140 V 1.892399 3.101619 141 V 1.908242 3.321435 142 V 1.931053 3.281606 143 V 1.936428 3.299606 144 V 1.938508 3.524592 145 V 1.948313 3.218159 146 V 1.949788 3.419906 147 V 1.974647 3.142652 148 V 2.015207 3.249838 149 V 2.016440 3.263080 150 V 2.043405 3.221158 151 V 2.054652 3.464808 152 V 2.056467 3.319711 153 V 2.073526 3.265914 154 V 2.090762 3.273906 155 V 2.131345 3.338089 156 V 2.149402 3.282810 157 V 2.213986 3.412096 158 V 2.258450 3.421608 159 V 2.264584 3.281306 160 V 2.275282 3.505498 161 V 2.296040 3.342462 162 V 2.300618 3.667809 163 V 2.329232 3.562515 164 V 2.330143 3.621897 165 V 2.356632 3.788246 166 V 2.370273 3.507751 167 V 2.391609 3.454385 168 V 2.421450 3.518644 169 V 2.434286 3.756130 170 V 2.444351 3.691597 171 V 2.448108 3.538555 172 V 2.456393 3.674583 173 V 2.481575 3.631218 174 V 2.482460 3.607506 175 V 2.500930 3.544480 176 V 2.535332 3.701418 177 V 2.541711 3.863609 178 V 2.555614 3.714384 179 V 2.584497 3.667463 180 V 2.594462 3.901820 181 V 2.601190 3.852839 182 V 2.607149 3.711765 183 V 2.631361 3.865435 184 V 2.638878 3.980836 185 V 2.700862 3.827969 186 V 2.725906 4.019876 187 V 2.734468 3.883682 188 V 2.753802 4.054111 189 V 2.774088 4.143057 190 V 2.778546 4.123962 191 V 2.811310 4.113041 192 V 2.826013 3.961644 193 V 2.850337 4.178963 194 V 2.857814 4.577941 195 V 2.898337 4.104334 196 V 2.933174 4.205216 197 V 2.956126 4.302183 198 V 2.972566 4.224840 199 V 3.046701 4.645814 200 V 3.074093 4.513430 201 V 3.113969 4.866599 202 V 3.242753 4.741848 203 V 3.249098 4.962813 204 V 3.265669 4.934488 205 V 3.267934 4.985014 206 V 3.279865 5.143018 207 V 3.326574 5.031922 208 V 3.369759 5.092758 209 V 3.400390 5.056313 210 V 3.430318 5.091808 211 V 3.474822 5.238790 212 V 3.555944 5.205211 213 V 3.636553 5.841053 214 V 3.756704 5.671762 215 V 4.059283 10.853701 216 V 4.188985 10.068664 217 V 4.217240 10.648974 218 V 4.354586 10.265736 219 V 4.417083 9.954798 220 V 4.492105 9.942275 221 V 4.528747 10.275708 222 V 4.577954 10.238842 223 V 4.654969 10.193104 224 V 4.827644 10.589016 225 V 5.038320 11.487098 Total kinetic energy from orbitals= 4.958815886891D+02 Exact polarizability: 122.002 0.000 97.332 6.359 0.000 86.882 Approx polarizability: 206.157 0.002 182.115 7.887 0.000 129.079 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 --- -530.8337 -6.5698 -0.0012 -0.0007 -0.0005 1.3214 Low frequencies --- 12.5990 99.4663 123.1443 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 22.6857786 4.9888838 9.1136802 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 -- -530.8336 99.4615 123.1409 Red. masses -- 6.9482 4.2786 2.4445 Frc consts -- 1.1536 0.0249 0.0218 IR Inten -- 0.4247 0.0079 10.1774 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 -0.08 -0.14 -0.19 0.06 -0.01 -0.01 0.00 -0.03 2 6 0.33 0.08 -0.14 0.19 0.06 0.01 -0.01 0.00 -0.03 3 1 0.15 0.06 -0.05 0.31 0.06 0.07 -0.02 0.00 -0.03 4 1 0.15 -0.06 -0.05 -0.31 0.06 -0.07 -0.02 0.00 -0.03 5 6 -0.28 -0.10 0.20 -0.05 0.06 -0.06 0.00 0.00 0.02 6 1 0.23 0.15 -0.19 -0.07 0.18 -0.15 0.04 0.00 0.01 7 6 -0.28 0.10 0.20 0.05 0.06 0.06 0.00 0.00 0.02 8 1 0.23 -0.15 -0.19 0.07 0.18 0.15 0.04 0.00 0.01 9 6 0.00 0.00 0.02 0.08 0.15 0.02 0.02 0.00 -0.04 10 1 -0.11 -0.02 -0.10 0.07 0.10 -0.01 0.05 -0.01 -0.02 11 1 -0.03 0.01 0.14 0.09 0.24 0.08 0.04 0.01 -0.07 12 6 0.00 0.00 0.02 -0.08 0.15 -0.02 0.02 0.00 -0.04 13 1 -0.03 -0.01 0.14 -0.09 0.24 -0.08 0.04 -0.01 -0.07 14 1 -0.11 0.02 -0.10 -0.07 0.10 0.01 0.05 0.01 -0.02 15 8 -0.03 -0.02 -0.03 0.03 -0.08 0.16 -0.09 0.01 0.13 16 8 -0.03 0.02 -0.03 -0.03 -0.08 -0.15 -0.09 -0.01 0.13 17 6 -0.04 0.00 -0.01 0.00 -0.18 0.00 0.18 0.00 -0.15 18 1 -0.04 0.00 -0.01 0.00 -0.18 0.00 0.11 0.00 -0.63 19 1 -0.04 0.00 -0.01 0.00 -0.30 0.00 0.67 0.00 -0.06 20 6 0.01 0.06 -0.03 0.08 -0.09 0.02 -0.02 0.00 -0.02 21 1 -0.16 0.00 0.14 0.14 -0.17 0.03 -0.03 0.00 -0.01 22 6 0.01 -0.06 -0.03 -0.08 -0.09 -0.02 -0.02 0.00 -0.02 23 1 -0.16 0.00 0.14 -0.14 -0.17 -0.03 -0.03 0.00 -0.01 4 5 6 A A A Frequencies -- 135.6650 174.5304 202.7963 Red. masses -- 4.5343 4.1119 1.8504 Frc consts -- 0.0492 0.0738 0.0448 IR Inten -- 0.0177 0.5891 0.0374 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 -0.07 -0.16 0.04 0.00 -0.06 0.00 0.02 0.01 2 6 -0.21 -0.07 0.16 0.04 0.00 -0.06 0.00 0.02 -0.01 3 1 -0.28 -0.08 0.22 0.04 0.00 -0.07 -0.03 0.01 -0.02 4 1 0.28 -0.08 -0.22 0.04 0.00 -0.07 0.03 0.01 0.02 5 6 0.06 0.07 -0.09 0.02 0.01 -0.09 -0.01 -0.02 0.00 6 1 -0.09 0.09 -0.05 0.09 -0.01 -0.10 0.00 -0.03 0.01 7 6 -0.06 0.07 0.09 0.02 -0.01 -0.09 0.01 -0.02 0.00 8 1 0.09 0.09 0.05 0.09 0.01 -0.10 0.00 -0.03 -0.01 9 6 0.03 0.01 0.05 0.22 0.00 -0.11 0.16 -0.01 -0.05 10 1 0.20 0.04 0.23 0.31 0.01 -0.02 0.42 -0.21 0.10 11 1 0.10 0.05 -0.13 0.24 -0.02 -0.23 0.31 0.16 -0.31 12 6 -0.03 0.01 -0.05 0.22 0.00 -0.11 -0.16 -0.01 0.05 13 1 -0.10 0.05 0.13 0.24 0.02 -0.23 -0.31 0.16 0.31 14 1 -0.20 0.04 -0.23 0.31 -0.01 -0.02 -0.42 -0.21 -0.10 15 8 -0.08 0.02 0.18 -0.12 0.00 0.10 0.04 -0.01 -0.05 16 8 0.08 0.02 -0.18 -0.12 0.00 0.10 -0.04 -0.01 0.05 17 6 0.00 -0.02 0.00 -0.18 0.00 0.15 0.00 0.00 0.00 18 1 0.00 0.06 0.00 -0.16 0.00 0.25 0.00 -0.04 0.00 19 1 0.00 -0.21 0.00 -0.28 0.00 0.13 0.00 0.05 0.00 20 6 -0.08 -0.02 0.08 -0.05 0.00 0.06 -0.02 0.03 0.02 21 1 -0.16 -0.05 0.15 -0.16 0.00 0.13 -0.06 0.03 0.06 22 6 0.08 -0.02 -0.08 -0.05 0.00 0.06 0.02 0.03 -0.02 23 1 0.16 -0.05 -0.15 -0.16 0.00 0.13 0.06 0.03 -0.06 7 8 9 A A A Frequencies -- 245.0979 279.5353 370.5888 Red. masses -- 6.9591 4.5365 3.0120 Frc consts -- 0.2463 0.2089 0.2437 IR Inten -- 0.3911 0.2727 0.6263 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.10 -0.08 -0.05 -0.01 -0.10 -0.12 0.01 0.04 2 6 -0.05 -0.10 0.08 -0.05 0.01 -0.10 -0.12 -0.01 0.04 3 1 0.01 -0.09 0.06 -0.08 0.01 -0.12 -0.20 -0.03 0.08 4 1 -0.01 -0.09 -0.06 -0.08 -0.01 -0.12 -0.20 0.03 0.08 5 6 -0.12 0.25 0.00 0.05 -0.01 0.12 -0.11 0.00 0.16 6 1 -0.22 0.31 -0.01 0.08 0.03 0.07 -0.18 0.01 0.17 7 6 0.12 0.25 0.00 0.05 0.01 0.12 -0.11 0.00 0.16 8 1 0.22 0.31 0.01 0.08 -0.03 0.07 -0.18 -0.01 0.17 9 6 -0.04 -0.07 0.05 0.00 0.00 -0.11 0.13 0.00 -0.04 10 1 -0.05 -0.01 0.07 0.02 0.01 -0.09 0.32 0.00 0.15 11 1 -0.05 -0.10 0.05 0.00 0.00 -0.14 0.19 -0.01 -0.28 12 6 0.04 -0.07 -0.05 0.00 0.00 -0.11 0.13 0.00 -0.04 13 1 0.05 -0.10 -0.05 0.00 0.00 -0.14 0.19 0.01 -0.28 14 1 0.05 -0.01 -0.07 0.02 -0.01 -0.09 0.32 0.00 0.15 15 8 0.31 0.06 -0.10 0.17 -0.01 -0.01 0.03 -0.01 -0.03 16 8 -0.31 0.06 0.10 0.17 0.01 -0.01 0.03 0.01 -0.03 17 6 0.00 -0.05 0.00 0.13 0.00 0.05 0.00 0.00 0.01 18 1 0.00 -0.35 0.00 0.14 0.00 0.13 0.01 0.00 0.07 19 1 0.00 0.08 0.00 0.04 0.00 0.04 -0.05 0.00 0.00 20 6 -0.02 -0.12 0.04 -0.25 0.00 0.08 0.04 0.00 -0.12 21 1 -0.02 -0.14 0.05 -0.46 0.00 0.23 0.14 -0.02 -0.18 22 6 0.02 -0.12 -0.04 -0.25 0.00 0.08 0.04 0.00 -0.12 23 1 0.02 -0.14 -0.05 -0.46 0.00 0.23 0.14 0.02 -0.18 10 11 12 A A A Frequencies -- 508.0375 539.5039 593.4921 Red. masses -- 4.7299 3.9856 3.8641 Frc consts -- 0.7193 0.6835 0.8019 IR Inten -- 6.1516 0.9443 0.0247 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.05 -0.01 0.02 -0.03 0.14 -0.10 0.03 -0.01 2 6 -0.11 -0.05 0.01 -0.02 -0.03 -0.14 0.10 0.03 0.01 3 1 0.03 -0.03 0.06 0.01 -0.05 0.10 -0.05 0.02 -0.02 4 1 -0.03 -0.03 -0.06 -0.01 -0.05 -0.10 0.05 0.02 0.02 5 6 0.20 0.00 -0.17 0.00 0.00 -0.03 0.19 0.00 -0.18 6 1 0.13 -0.03 -0.12 0.10 0.05 -0.11 0.24 0.04 -0.23 7 6 -0.20 0.00 0.17 0.00 0.00 0.03 -0.19 0.00 0.18 8 1 -0.13 -0.03 0.12 -0.10 0.05 0.11 -0.24 0.04 0.23 9 6 -0.02 0.12 -0.05 -0.03 0.14 -0.16 0.01 -0.06 0.04 10 1 0.10 0.11 0.06 -0.09 0.09 -0.25 -0.17 -0.03 -0.11 11 1 0.01 0.11 -0.18 -0.08 0.09 -0.12 -0.05 -0.08 0.25 12 6 0.02 0.12 0.05 0.03 0.14 0.16 -0.01 -0.06 -0.04 13 1 -0.01 0.11 0.18 0.08 0.09 0.12 0.05 -0.08 -0.25 14 1 -0.10 0.11 -0.06 0.09 0.09 0.25 0.17 -0.03 0.11 15 8 0.06 -0.03 -0.06 0.01 0.01 -0.01 0.05 -0.03 -0.06 16 8 -0.06 -0.03 0.06 -0.01 0.01 0.01 -0.05 -0.03 0.06 17 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 18 1 0.00 -0.05 0.00 0.00 0.02 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.01 0.00 20 6 0.13 -0.05 -0.20 -0.21 -0.14 0.00 -0.03 0.06 0.16 21 1 0.30 0.03 -0.37 -0.46 -0.05 0.11 -0.17 -0.04 0.33 22 6 -0.13 -0.05 0.20 0.21 -0.14 0.00 0.03 0.06 -0.16 23 1 -0.30 0.03 0.37 0.46 -0.05 -0.11 0.17 -0.04 -0.33 13 14 15 A A A Frequencies -- 595.1487 707.7682 745.3458 Red. masses -- 5.3914 1.2407 5.5101 Frc consts -- 1.1251 0.3662 1.8035 IR Inten -- 0.8536 29.5973 2.0123 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.31 -0.02 -0.02 0.05 0.01 0.01 -0.01 0.00 2 6 0.02 -0.31 -0.02 -0.02 -0.05 0.01 0.01 0.01 0.00 3 1 0.05 -0.30 -0.09 -0.39 -0.11 0.24 -0.20 -0.03 0.13 4 1 0.05 0.30 -0.09 -0.39 0.11 0.24 -0.20 0.03 0.13 5 6 -0.05 0.02 0.07 -0.01 -0.02 -0.03 0.09 -0.02 0.08 6 1 -0.21 0.00 0.15 0.27 0.06 -0.20 -0.13 0.22 -0.04 7 6 -0.05 -0.02 0.07 -0.01 0.02 -0.03 0.09 0.02 0.08 8 1 -0.21 0.00 0.15 0.27 -0.06 -0.20 -0.13 -0.22 -0.04 9 6 -0.05 -0.05 -0.20 0.00 0.00 0.02 0.02 0.01 0.00 10 1 -0.14 0.12 -0.20 0.01 -0.01 0.02 -0.05 0.04 -0.05 11 1 -0.09 0.04 0.04 0.00 0.02 0.01 -0.03 -0.04 0.08 12 6 -0.05 0.05 -0.20 0.00 0.00 0.02 0.02 -0.01 0.00 13 1 -0.09 -0.04 0.04 0.00 -0.02 0.01 -0.03 0.04 0.08 14 1 -0.14 -0.12 -0.20 0.01 0.01 0.02 -0.05 -0.04 -0.05 15 8 -0.01 0.00 -0.01 0.01 -0.04 0.00 0.00 0.35 0.00 16 8 -0.01 0.00 -0.01 0.01 0.04 0.00 0.00 -0.35 0.00 17 6 -0.01 0.00 -0.01 0.02 0.00 0.01 -0.12 0.00 -0.12 18 1 -0.01 0.00 -0.01 0.02 0.00 0.01 -0.15 0.00 -0.10 19 1 -0.02 0.00 -0.01 0.03 0.00 0.02 -0.26 0.00 -0.18 20 6 0.14 -0.03 0.17 0.04 0.02 -0.04 0.03 0.01 -0.04 21 1 0.03 0.21 0.07 -0.31 -0.03 0.24 -0.28 -0.07 0.23 22 6 0.14 0.03 0.17 0.04 -0.02 -0.04 0.03 -0.01 -0.04 23 1 0.03 -0.21 0.07 -0.31 0.03 0.24 -0.28 0.07 0.23 16 17 18 A A A Frequencies -- 779.3077 811.9160 832.3468 Red. masses -- 1.2026 1.8209 1.4498 Frc consts -- 0.4303 0.7072 0.5918 IR Inten -- 9.2640 0.0098 19.5235 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.05 0.00 -0.02 -0.06 0.01 -0.02 -0.02 0.01 2 6 0.02 0.05 0.00 0.02 -0.06 -0.01 0.02 -0.02 -0.01 3 1 -0.07 0.03 0.08 -0.47 -0.14 0.25 -0.18 -0.05 0.11 4 1 -0.07 -0.03 0.08 0.47 -0.14 -0.25 0.18 -0.05 -0.11 5 6 0.01 0.02 -0.01 -0.08 -0.08 -0.02 0.08 0.05 0.04 6 1 -0.36 -0.21 0.31 0.19 0.06 -0.23 -0.36 -0.21 0.41 7 6 0.01 -0.02 -0.01 0.08 -0.08 0.02 -0.08 0.05 -0.04 8 1 -0.36 0.21 0.31 -0.19 0.06 0.23 0.36 -0.21 -0.41 9 6 0.03 0.03 -0.02 0.03 0.02 -0.02 0.02 0.01 -0.06 10 1 -0.16 0.12 -0.15 -0.06 0.03 -0.10 -0.07 -0.01 -0.16 11 1 -0.07 -0.09 0.16 0.00 0.04 0.10 -0.03 -0.01 0.06 12 6 0.03 -0.03 -0.02 -0.03 0.02 0.02 -0.02 0.01 0.06 13 1 -0.07 0.09 0.16 0.00 0.04 -0.10 0.03 -0.01 -0.06 14 1 -0.16 -0.12 -0.15 0.06 0.03 0.10 0.07 -0.01 0.16 15 8 -0.01 -0.04 0.00 0.04 0.05 0.03 0.01 -0.01 0.01 16 8 -0.01 0.04 0.00 -0.04 0.05 -0.03 -0.01 -0.01 -0.01 17 6 0.00 0.00 0.01 0.00 0.03 0.00 0.00 -0.02 0.00 18 1 0.00 0.00 -0.01 0.00 -0.02 0.00 0.00 -0.08 0.00 19 1 0.02 0.00 0.01 0.00 0.01 0.00 0.00 -0.06 0.00 20 6 0.03 0.00 -0.03 0.09 0.04 -0.02 0.06 0.01 0.00 21 1 -0.22 -0.09 0.22 -0.13 0.00 0.16 -0.14 -0.04 0.18 22 6 0.03 0.00 -0.03 -0.09 0.04 0.02 -0.06 0.01 0.00 23 1 -0.22 0.09 0.22 0.13 0.00 -0.16 0.14 -0.04 -0.18 19 20 21 A A A Frequencies -- 837.2252 851.7614 874.7459 Red. masses -- 2.0574 1.5302 3.3627 Frc consts -- 0.8497 0.6541 1.5160 IR Inten -- 0.0189 0.2198 18.2288 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.07 0.04 0.02 0.06 -0.06 0.00 -0.04 0.01 2 6 0.03 0.07 0.04 0.02 -0.06 -0.06 0.00 -0.04 -0.01 3 1 0.02 0.06 0.21 0.13 -0.04 -0.20 -0.23 -0.07 0.10 4 1 0.02 -0.06 0.21 0.13 0.04 -0.20 0.23 -0.07 -0.10 5 6 0.00 0.00 -0.01 0.01 0.01 -0.01 0.00 0.18 0.08 6 1 -0.06 -0.05 0.06 -0.19 -0.12 0.17 0.34 0.38 -0.18 7 6 0.00 0.00 -0.01 0.01 -0.01 -0.01 0.00 0.18 -0.08 8 1 -0.06 0.05 0.06 -0.19 0.12 0.17 -0.34 0.38 0.18 9 6 -0.11 0.13 -0.09 -0.04 -0.07 0.09 0.02 0.01 0.01 10 1 0.22 -0.18 0.07 0.21 -0.31 0.21 -0.01 0.03 -0.01 11 1 0.09 0.41 -0.35 0.13 0.15 -0.15 0.01 0.04 0.06 12 6 -0.11 -0.13 -0.09 -0.04 0.07 0.09 -0.02 0.01 -0.01 13 1 0.09 -0.41 -0.35 0.13 -0.15 -0.15 -0.01 0.04 -0.06 14 1 0.22 0.18 0.07 0.21 0.31 0.21 0.01 0.03 0.01 15 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.13 -0.11 -0.11 16 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.13 -0.11 0.11 17 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.13 0.00 18 1 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.16 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.00 20 6 0.05 0.01 0.04 0.01 -0.01 -0.04 0.04 0.02 -0.03 21 1 0.00 -0.02 0.11 -0.27 0.01 0.14 -0.14 0.01 0.11 22 6 0.05 -0.01 0.04 0.01 0.01 -0.04 -0.04 0.02 0.03 23 1 0.00 0.02 0.11 -0.27 -0.01 0.14 0.14 0.01 -0.11 22 23 24 A A A Frequencies -- 921.8755 946.4646 959.9863 Red. masses -- 2.2158 3.2341 1.2930 Frc consts -- 1.1095 1.7069 0.7021 IR Inten -- 0.4038 51.3136 1.5201 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.12 -0.09 0.00 0.03 -0.02 -0.04 0.01 0.06 2 6 -0.02 0.12 0.09 0.00 0.03 0.02 -0.04 -0.01 0.06 3 1 -0.05 0.11 0.25 -0.04 0.03 0.07 0.50 0.07 -0.16 4 1 0.05 0.11 -0.25 0.04 0.03 -0.07 0.50 -0.07 -0.16 5 6 -0.03 0.00 -0.01 0.04 -0.02 0.03 0.00 0.03 0.03 6 1 0.01 0.10 -0.11 0.40 -0.21 0.07 0.12 0.20 -0.15 7 6 0.03 0.00 0.01 -0.04 -0.02 -0.03 0.00 -0.03 0.03 8 1 -0.01 0.10 0.11 -0.40 -0.21 -0.07 0.12 -0.20 -0.15 9 6 -0.05 -0.04 -0.14 -0.01 -0.01 -0.04 0.00 0.04 -0.02 10 1 -0.05 -0.20 -0.21 0.00 -0.06 -0.05 -0.01 0.15 0.02 11 1 -0.09 -0.24 -0.28 -0.02 -0.06 -0.06 -0.03 -0.01 0.01 12 6 0.05 -0.04 0.14 0.01 -0.01 0.04 0.00 -0.04 -0.02 13 1 0.09 -0.24 0.28 0.02 -0.06 0.06 -0.03 0.01 0.01 14 1 0.05 -0.20 0.21 0.00 -0.06 0.05 -0.01 -0.15 0.02 15 8 -0.01 -0.03 -0.01 -0.02 0.17 -0.03 -0.01 -0.02 -0.01 16 8 0.01 -0.03 0.01 0.02 0.17 0.03 -0.01 0.02 -0.01 17 6 0.00 0.05 0.00 0.00 -0.33 0.00 -0.01 0.00 -0.01 18 1 0.00 0.12 0.00 0.00 -0.48 0.00 0.00 0.00 0.00 19 1 0.00 0.05 0.00 0.00 -0.19 0.00 -0.02 0.00 -0.01 20 6 0.04 -0.04 0.04 -0.01 -0.01 0.03 0.03 -0.03 -0.04 21 1 0.21 -0.24 0.07 0.20 -0.04 -0.10 -0.25 -0.10 0.20 22 6 -0.04 -0.04 -0.04 0.01 -0.01 -0.03 0.03 0.03 -0.04 23 1 -0.21 -0.24 -0.07 -0.20 -0.04 0.09 -0.24 0.10 0.20 25 26 27 A A A Frequencies -- 961.9286 1005.3488 1010.8863 Red. masses -- 1.7947 5.3328 1.7146 Frc consts -- 0.9784 3.1757 1.0323 IR Inten -- 10.6072 19.1961 7.5938 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.10 0.01 0.02 -0.03 -0.04 -0.05 0.09 0.04 2 6 0.01 -0.10 -0.01 0.02 0.03 -0.04 0.05 0.09 -0.04 3 1 -0.11 -0.11 -0.02 -0.24 0.00 0.02 -0.48 0.00 0.33 4 1 0.11 -0.11 0.02 -0.24 0.00 0.02 0.48 0.00 -0.33 5 6 -0.01 0.01 0.01 0.21 0.06 0.18 0.02 0.02 -0.01 6 1 -0.06 0.04 0.00 0.15 0.25 0.08 -0.08 -0.01 0.05 7 6 0.01 0.01 -0.01 0.21 -0.06 0.18 -0.02 0.02 0.01 8 1 0.06 0.04 0.00 0.15 -0.25 0.08 0.08 -0.01 -0.05 9 6 0.02 0.04 -0.07 -0.01 -0.02 0.00 0.02 -0.03 0.08 10 1 -0.06 0.07 -0.13 0.04 -0.12 0.00 0.01 -0.05 0.06 11 1 -0.02 0.06 0.09 0.02 0.04 0.00 0.04 -0.01 0.05 12 6 -0.02 0.04 0.07 -0.01 0.02 0.00 -0.02 -0.03 -0.08 13 1 0.02 0.06 -0.09 0.02 -0.04 0.00 -0.04 -0.01 -0.05 14 1 0.06 0.07 0.13 0.04 0.12 0.00 -0.01 -0.05 -0.06 15 8 0.00 -0.02 0.00 -0.05 -0.16 -0.02 0.01 -0.01 0.00 16 8 0.00 -0.02 0.00 -0.05 0.16 -0.02 -0.01 -0.01 0.00 17 6 0.00 0.03 0.00 -0.27 0.00 -0.27 0.00 0.02 0.00 18 1 0.00 0.05 0.00 -0.27 0.00 -0.26 0.00 0.02 0.00 19 1 0.00 0.03 0.00 -0.26 0.00 -0.26 0.00 0.00 0.00 20 6 -0.03 0.04 0.12 0.00 0.01 0.03 -0.08 -0.06 -0.05 21 1 0.52 0.13 -0.33 0.09 0.01 -0.03 0.16 0.03 -0.28 22 6 0.03 0.04 -0.12 0.00 -0.01 0.03 0.08 -0.06 0.05 23 1 -0.52 0.13 0.33 0.09 -0.01 -0.03 -0.16 0.03 0.28 28 29 30 A A A Frequencies -- 1019.5489 1046.9814 1067.8758 Red. masses -- 2.7414 2.0066 2.0183 Frc consts -- 1.6790 1.2959 1.3560 IR Inten -- 5.2795 5.5852 94.0562 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.13 -0.03 0.07 0.04 -0.05 0.03 0.00 -0.04 2 6 0.05 -0.13 -0.03 -0.07 0.04 0.05 0.03 0.00 -0.04 3 1 0.14 -0.16 0.32 0.13 0.07 -0.06 -0.14 -0.03 0.08 4 1 0.14 0.16 0.32 -0.13 0.07 0.06 -0.14 0.03 0.08 5 6 0.01 -0.03 0.00 -0.03 -0.01 -0.03 0.04 0.11 0.03 6 1 0.00 -0.13 0.09 -0.05 0.00 -0.03 -0.29 0.50 -0.16 7 6 0.01 0.03 0.00 0.03 -0.01 0.03 0.04 -0.11 0.03 8 1 0.00 0.13 0.09 0.05 0.00 0.03 -0.29 -0.50 -0.16 9 6 0.03 0.15 0.06 0.17 -0.02 -0.01 0.01 0.02 0.02 10 1 0.04 0.17 0.07 -0.26 0.05 -0.37 0.00 -0.12 -0.05 11 1 0.05 0.32 0.23 -0.02 -0.13 0.44 0.03 0.10 0.07 12 6 0.03 -0.15 0.06 -0.17 -0.02 0.01 0.01 -0.02 0.02 13 1 0.05 -0.32 0.23 0.02 -0.13 -0.44 0.03 -0.10 0.07 14 1 0.04 -0.17 0.07 0.26 0.05 0.37 0.00 0.12 -0.05 15 8 0.01 0.00 0.01 -0.01 0.01 -0.01 -0.07 0.00 -0.06 16 8 0.01 0.00 0.01 0.01 0.01 0.01 -0.07 0.00 -0.06 17 6 -0.04 0.00 -0.03 0.00 -0.01 0.00 0.12 0.00 0.13 18 1 -0.04 0.00 -0.04 0.00 0.02 0.00 0.12 0.00 0.11 19 1 -0.02 0.00 -0.03 0.00 0.05 0.00 0.09 0.00 0.11 20 6 -0.11 -0.10 -0.06 -0.03 -0.02 -0.06 -0.01 -0.03 0.00 21 1 0.03 -0.06 -0.21 -0.01 -0.01 -0.08 0.06 -0.08 -0.02 22 6 -0.11 0.10 -0.06 0.03 -0.02 0.06 -0.01 0.03 0.00 23 1 0.03 0.06 -0.21 0.01 -0.01 0.08 0.05 0.08 -0.02 31 32 33 A A A Frequencies -- 1092.6375 1107.5011 1152.1164 Red. masses -- 3.2119 1.6988 1.4847 Frc consts -- 2.2592 1.2276 1.1611 IR Inten -- 0.6375 0.6557 6.7058 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.02 -0.04 -0.01 -0.06 0.00 0.00 0.00 2 6 -0.02 0.01 0.02 -0.04 0.01 -0.06 0.00 0.00 0.00 3 1 0.04 0.02 -0.01 -0.11 0.03 -0.31 0.02 0.00 0.02 4 1 -0.04 0.02 0.01 -0.11 -0.03 -0.31 0.02 0.00 0.02 5 6 0.13 0.00 0.21 0.01 0.01 0.00 0.02 -0.01 0.01 6 1 0.58 0.11 -0.04 -0.03 0.03 0.00 0.02 0.00 0.01 7 6 -0.13 0.00 -0.21 0.01 -0.01 0.00 0.02 0.01 0.01 8 1 -0.58 0.11 0.04 -0.03 -0.03 0.00 0.02 0.00 0.01 9 6 0.03 0.00 -0.01 0.02 0.11 0.05 0.00 0.00 0.00 10 1 -0.04 0.01 -0.07 0.03 0.25 0.12 0.01 0.03 0.02 11 1 -0.01 -0.04 0.08 0.01 0.15 0.11 -0.01 -0.03 -0.02 12 6 -0.03 0.00 0.01 0.02 -0.11 0.05 0.00 0.00 0.00 13 1 0.01 -0.04 -0.08 0.01 -0.15 0.11 -0.01 0.03 -0.02 14 1 0.04 0.01 0.07 0.03 -0.25 0.12 0.01 -0.03 0.02 15 8 0.10 -0.04 0.10 -0.01 0.00 0.00 0.02 0.01 -0.05 16 8 -0.10 -0.04 -0.10 -0.01 0.00 0.00 0.02 -0.01 -0.05 17 6 0.00 0.12 0.00 0.01 0.00 0.01 -0.12 0.00 0.14 18 1 0.00 -0.17 0.00 0.01 0.00 0.01 -0.27 0.00 -0.65 19 1 0.00 -0.20 0.00 0.01 0.00 0.01 0.61 0.00 0.28 20 6 -0.02 -0.01 -0.01 0.04 0.10 0.03 0.00 0.00 0.00 21 1 0.01 -0.01 -0.02 -0.14 0.46 -0.10 -0.01 0.02 -0.01 22 6 0.02 -0.01 0.01 0.04 -0.10 0.03 0.00 0.00 0.00 23 1 -0.01 -0.01 0.02 -0.14 -0.46 -0.10 -0.01 -0.02 -0.01 34 35 36 A A A Frequencies -- 1178.5419 1179.0384 1201.7667 Red. masses -- 1.1273 1.1699 1.0529 Frc consts -- 0.9225 0.9582 0.8959 IR Inten -- 41.2219 0.0026 0.0213 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.01 0.04 0.04 0.05 0.00 0.00 0.00 2 6 0.02 0.00 0.01 -0.04 0.04 -0.05 0.00 0.00 0.00 3 1 0.18 -0.02 0.37 -0.29 0.05 -0.45 -0.01 0.00 -0.02 4 1 0.18 0.02 0.37 0.29 0.05 0.46 0.01 0.00 0.02 5 6 0.03 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.01 6 1 -0.01 -0.02 0.04 0.00 0.00 0.00 0.02 -0.03 0.02 7 6 0.03 0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 8 1 -0.01 0.02 0.04 0.00 0.00 0.01 -0.02 -0.03 -0.02 9 6 -0.01 -0.02 0.00 0.01 0.01 0.01 0.00 0.00 0.00 10 1 0.02 0.02 0.05 0.01 0.11 0.05 0.00 0.01 0.00 11 1 -0.06 -0.29 -0.19 0.01 0.06 0.04 0.00 -0.01 0.00 12 6 -0.01 0.02 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 13 1 -0.06 0.29 -0.19 -0.01 0.06 -0.04 0.00 -0.01 0.00 14 1 0.02 -0.03 0.05 -0.01 0.11 -0.05 0.00 0.01 0.00 15 8 -0.03 0.00 -0.02 0.00 0.00 0.00 0.02 0.01 -0.02 16 8 -0.03 0.00 -0.02 0.00 0.00 0.00 -0.02 0.01 0.02 17 6 0.03 0.00 0.01 0.00 0.00 0.00 0.00 -0.03 0.00 18 1 0.04 0.00 0.05 0.00 -0.02 0.00 0.00 0.70 0.00 19 1 -0.05 0.00 -0.01 0.00 0.02 0.00 0.00 -0.71 0.00 20 6 -0.01 0.02 -0.01 0.02 -0.03 0.02 0.00 0.00 0.00 21 1 -0.17 0.38 -0.15 0.16 -0.36 0.14 0.00 -0.01 0.00 22 6 -0.01 -0.02 -0.01 -0.02 -0.03 -0.02 0.00 0.00 0.00 23 1 -0.17 -0.37 -0.15 -0.17 -0.36 -0.15 0.00 -0.01 0.00 37 38 39 A A A Frequencies -- 1201.9711 1228.2921 1289.4784 Red. masses -- 1.7794 1.2337 1.0925 Frc consts -- 1.5146 1.0966 1.0703 IR Inten -- 201.3778 36.8772 3.1103 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.00 0.04 0.01 -0.02 -0.02 0.00 0.01 2 6 -0.02 0.01 0.00 0.04 -0.01 -0.02 0.02 0.00 -0.01 3 1 0.10 0.01 0.16 -0.10 -0.02 -0.01 0.01 -0.01 0.05 4 1 0.10 -0.01 0.16 -0.10 0.02 -0.01 -0.01 -0.01 -0.05 5 6 -0.06 0.05 -0.05 -0.01 0.02 -0.03 0.00 0.00 -0.01 6 1 -0.28 0.29 -0.17 -0.24 0.18 -0.09 0.02 -0.03 0.01 7 6 -0.06 -0.05 -0.05 -0.01 -0.02 -0.03 0.00 0.00 0.01 8 1 -0.28 -0.29 -0.17 -0.24 -0.18 -0.09 -0.02 -0.03 -0.01 9 6 0.02 0.00 0.01 -0.04 0.00 0.00 0.05 -0.01 -0.03 10 1 -0.08 -0.31 -0.24 0.10 0.39 0.32 0.04 0.51 0.21 11 1 0.03 0.05 0.05 -0.06 -0.21 -0.20 -0.07 -0.40 -0.13 12 6 0.02 0.00 0.01 -0.04 0.00 0.00 -0.05 -0.01 0.03 13 1 0.03 -0.05 0.05 -0.06 0.21 -0.20 0.07 -0.40 0.13 14 1 -0.08 0.31 -0.24 0.10 -0.39 0.32 -0.04 0.51 -0.21 15 8 0.09 -0.02 0.08 0.04 -0.01 0.04 0.00 0.00 0.00 16 8 0.09 0.02 0.08 0.04 0.01 0.04 0.00 0.00 0.00 17 6 -0.09 0.00 -0.06 -0.03 0.00 -0.03 0.00 0.00 0.00 18 1 -0.08 0.00 -0.09 -0.03 0.00 -0.03 0.00 -0.01 0.00 19 1 0.03 0.00 -0.02 -0.02 0.00 -0.02 0.00 0.02 0.00 20 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 21 1 -0.10 0.23 -0.09 0.05 -0.13 0.04 -0.02 0.02 0.00 22 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 23 1 -0.10 -0.23 -0.09 0.05 0.13 0.04 0.02 0.02 0.00 40 41 42 A A A Frequencies -- 1302.8905 1310.9618 1360.9055 Red. masses -- 1.2653 1.9382 1.3196 Frc consts -- 1.2655 1.9626 1.4399 IR Inten -- 0.0063 5.1669 0.8514 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 0.02 -0.10 0.02 0.01 0.03 2 6 0.00 0.00 0.00 -0.04 -0.02 -0.10 -0.02 0.01 -0.03 3 1 0.00 0.00 0.00 0.02 -0.02 -0.03 0.16 0.01 0.27 4 1 0.00 0.00 0.00 0.02 0.02 -0.03 -0.16 0.01 -0.27 5 6 0.06 -0.06 0.05 -0.02 0.02 0.01 0.00 0.00 0.00 6 1 -0.38 0.47 -0.23 0.15 -0.08 0.04 0.00 0.00 0.00 7 6 -0.06 -0.06 -0.05 -0.02 -0.02 0.01 0.00 0.00 0.00 8 1 0.38 0.47 0.23 0.15 0.08 0.04 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.01 0.12 0.08 -0.02 -0.08 -0.07 10 1 0.01 0.03 0.02 -0.08 -0.22 -0.17 0.08 0.24 0.18 11 1 -0.01 -0.02 0.00 -0.09 -0.42 -0.34 0.06 0.37 0.28 12 6 0.00 0.00 0.00 0.01 -0.12 0.08 0.02 -0.08 0.07 13 1 0.01 -0.02 0.00 -0.09 0.42 -0.34 -0.06 0.37 -0.28 14 1 -0.01 0.03 -0.02 -0.08 0.22 -0.17 -0.08 0.24 -0.18 15 8 -0.01 0.03 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 16 8 0.01 0.03 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 17 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.25 0.00 -0.01 0.00 -0.03 0.00 0.03 0.00 19 1 0.00 -0.28 0.00 -0.01 0.00 0.00 0.00 0.02 0.00 20 6 0.00 0.00 0.00 0.05 -0.05 0.05 -0.02 0.03 -0.02 21 1 -0.01 0.01 0.00 0.09 -0.14 0.09 0.10 -0.23 0.08 22 6 0.00 0.00 0.00 0.05 0.05 0.05 0.02 0.03 0.02 23 1 0.01 0.01 0.00 0.09 0.14 0.09 -0.10 -0.23 -0.08 43 44 45 A A A Frequencies -- 1394.7328 1447.7594 1456.6659 Red. masses -- 1.5802 2.5165 1.3340 Frc consts -- 1.8111 3.1077 1.6677 IR Inten -- 2.6607 75.9249 3.7973 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.04 -0.09 -0.03 -0.05 -0.09 0.00 0.00 0.00 2 6 0.04 0.04 0.09 -0.03 0.05 -0.09 0.00 0.00 0.00 3 1 -0.21 0.05 -0.30 0.07 0.03 0.31 -0.01 0.00 0.00 4 1 0.21 0.05 0.30 0.07 -0.03 0.31 0.01 0.00 0.00 5 6 0.00 0.00 0.00 -0.06 0.20 -0.01 -0.04 0.03 -0.03 6 1 0.01 0.00 -0.01 0.37 -0.15 0.16 0.10 -0.14 0.05 7 6 0.00 0.00 0.00 -0.06 -0.20 -0.01 0.04 0.03 0.03 8 1 -0.01 0.00 0.01 0.37 0.15 0.16 -0.10 -0.14 -0.05 9 6 -0.03 -0.04 -0.09 0.00 -0.07 0.00 0.00 -0.01 0.00 10 1 0.07 0.14 0.10 0.02 0.24 0.17 -0.03 0.02 -0.01 11 1 0.00 0.22 0.16 0.07 0.20 0.11 0.02 0.05 0.00 12 6 0.03 -0.04 0.09 0.00 0.07 0.00 0.00 -0.01 0.00 13 1 0.00 0.22 -0.16 0.07 -0.20 0.11 -0.02 0.05 0.00 14 1 -0.07 0.14 -0.10 0.02 -0.24 0.17 0.02 0.02 0.01 15 8 0.00 0.00 0.00 0.02 0.03 0.00 -0.04 -0.02 -0.03 16 8 0.00 0.00 0.00 0.02 -0.03 0.00 0.04 -0.02 0.03 17 6 0.00 -0.01 0.00 -0.02 0.00 -0.02 0.00 0.12 0.00 18 1 0.00 0.04 0.00 -0.02 0.00 0.01 0.00 -0.64 0.00 19 1 0.00 0.04 0.00 0.02 0.00 0.00 0.00 -0.70 0.00 20 6 0.01 -0.06 0.00 0.04 -0.06 0.03 0.00 0.00 0.00 21 1 -0.20 0.39 -0.16 -0.03 0.05 0.01 0.00 0.01 -0.01 22 6 -0.01 -0.06 0.00 0.04 0.06 0.03 0.00 0.00 0.00 23 1 0.20 0.39 0.16 -0.03 -0.05 0.01 0.00 0.01 0.01 46 47 48 A A A Frequencies -- 1475.1591 1503.8995 1524.8223 Red. masses -- 1.9646 1.0957 1.1682 Frc consts -- 2.5188 1.4602 1.6004 IR Inten -- 21.4411 1.2702 5.8948 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.00 -0.11 0.01 0.01 0.00 0.01 0.01 0.01 2 6 -0.09 0.00 -0.11 -0.01 0.01 0.00 0.01 -0.01 0.01 3 1 0.31 0.00 0.40 0.01 0.01 0.02 -0.01 -0.01 -0.04 4 1 0.31 0.00 0.40 -0.01 0.01 -0.02 -0.01 0.01 -0.04 5 6 0.02 -0.09 0.00 0.00 0.00 0.00 -0.01 0.04 -0.01 6 1 -0.13 0.05 -0.07 -0.01 0.01 0.00 0.05 -0.02 0.03 7 6 0.02 0.09 0.00 0.00 0.00 0.00 -0.01 -0.04 -0.01 8 1 -0.13 -0.05 -0.07 0.01 0.01 0.00 0.05 0.02 0.03 9 6 0.01 -0.02 0.01 0.01 -0.04 0.03 -0.01 0.04 -0.05 10 1 0.07 0.02 0.10 -0.36 0.25 -0.21 0.36 -0.25 0.20 11 1 0.00 0.07 0.18 0.23 0.26 -0.37 -0.23 -0.25 0.36 12 6 0.01 0.02 0.01 -0.01 -0.04 -0.03 -0.01 -0.04 -0.05 13 1 0.00 -0.07 0.18 -0.23 0.26 0.37 -0.23 0.25 0.36 14 1 0.07 -0.02 0.10 0.36 0.25 0.21 0.36 0.25 0.20 15 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 16 8 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 17 6 0.01 0.00 0.01 0.00 -0.01 0.00 0.01 0.00 0.00 18 1 0.01 0.00 -0.01 0.00 0.04 0.00 -0.01 0.00 -0.08 19 1 -0.02 0.00 0.00 0.00 0.03 0.00 -0.08 0.00 -0.02 20 6 0.02 0.12 0.03 0.02 -0.01 0.01 -0.01 0.02 -0.01 21 1 0.20 -0.24 0.18 -0.01 0.06 -0.01 0.01 -0.01 0.01 22 6 0.02 -0.12 0.03 -0.02 -0.01 -0.01 -0.01 -0.02 -0.01 23 1 0.20 0.24 0.18 0.01 0.06 0.01 0.01 0.01 0.01 49 50 51 A A A Frequencies -- 1554.5449 1568.2368 1595.2917 Red. masses -- 4.1184 1.0961 3.7622 Frc consts -- 5.8639 1.5883 5.6413 IR Inten -- 9.2036 6.3365 1.9258 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.10 0.07 0.00 0.00 0.00 0.15 0.09 0.17 2 6 0.07 -0.10 0.07 0.00 0.00 0.00 -0.15 0.09 -0.17 3 1 0.07 -0.11 0.01 0.00 0.00 0.00 0.14 0.11 0.25 4 1 0.07 0.11 0.01 0.00 0.00 0.00 -0.14 0.11 -0.25 5 6 -0.01 0.17 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 6 1 0.13 -0.07 0.18 0.00 0.00 0.01 0.02 0.00 -0.01 7 6 -0.01 -0.17 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 8 1 0.13 0.07 0.18 0.00 0.00 0.01 -0.02 0.00 0.01 9 6 0.00 0.03 0.02 0.00 0.01 0.00 0.02 0.00 0.03 10 1 -0.20 0.02 -0.18 0.04 -0.03 0.03 0.10 -0.06 0.08 11 1 0.09 0.00 -0.30 -0.03 -0.04 0.03 -0.04 -0.01 0.21 12 6 0.00 -0.03 0.02 0.00 -0.01 0.00 -0.02 0.00 -0.03 13 1 0.09 0.00 -0.30 -0.03 0.04 0.03 0.04 -0.01 -0.21 14 1 -0.20 -0.02 -0.18 0.04 0.03 0.03 -0.10 -0.06 -0.08 15 8 0.01 0.02 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 16 8 0.01 -0.02 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 17 6 -0.01 0.00 -0.01 -0.06 0.00 -0.06 0.00 0.00 0.00 18 1 -0.01 0.00 0.00 0.09 0.00 0.68 0.00 0.00 0.00 19 1 -0.01 0.00 -0.01 0.70 0.00 0.12 0.00 0.00 0.00 20 6 -0.09 0.28 -0.07 0.00 0.00 0.00 0.16 -0.12 0.16 21 1 0.19 -0.26 0.12 0.00 -0.01 0.00 -0.09 0.45 -0.04 22 6 -0.09 -0.28 -0.07 0.00 0.00 0.00 -0.16 -0.12 -0.16 23 1 0.19 0.26 0.12 0.00 0.01 0.00 0.09 0.45 0.04 52 53 54 A A A Frequencies -- 3005.3493 3017.0406 3034.9908 Red. masses -- 1.0555 1.0723 1.0685 Frc consts -- 5.6170 5.7509 5.7987 IR Inten -- 111.4807 20.9259 71.2483 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 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 4 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 -0.01 -0.01 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 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 -0.03 -0.02 0.04 -0.02 -0.03 0.04 10 1 -0.01 0.00 0.01 0.46 0.22 -0.47 0.44 0.21 -0.45 11 1 0.03 -0.01 0.01 -0.15 0.05 -0.03 -0.21 0.08 -0.05 12 6 0.00 0.00 0.00 0.03 -0.02 -0.04 -0.02 0.03 0.04 13 1 0.03 0.01 0.01 0.15 0.05 0.03 -0.21 -0.08 -0.05 14 1 -0.01 0.00 0.01 -0.46 0.22 0.47 0.44 -0.21 -0.45 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.03 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.52 0.00 0.11 0.00 0.00 0.00 0.02 0.00 0.00 19 1 0.19 0.00 -0.82 0.00 0.00 0.00 0.01 0.00 -0.05 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 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 55 56 57 A A A Frequencies -- 3047.3936 3067.1536 3085.0448 Red. masses -- 1.1146 1.0917 1.0949 Frc consts -- 6.0987 6.0509 6.1396 IR Inten -- 78.3661 6.6648 35.0983 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 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.03 0.00 4 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 5 6 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 -0.06 0.02 -0.01 -0.06 0.01 0.00 10 1 -0.01 0.00 0.01 0.08 0.05 -0.10 0.14 0.08 -0.16 11 1 0.04 -0.02 0.01 0.62 -0.24 0.18 0.60 -0.24 0.18 12 6 0.00 0.00 0.00 0.06 0.02 0.01 -0.06 -0.01 0.00 13 1 0.04 0.02 0.01 -0.62 -0.24 -0.18 0.60 0.24 0.18 14 1 -0.01 0.00 0.01 -0.08 0.05 0.10 0.14 -0.08 -0.16 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.08 0.00 0.06 0.00 0.00 0.00 0.00 0.00 -0.01 18 1 0.83 0.00 -0.15 0.00 0.00 0.00 -0.03 0.00 0.01 19 1 0.10 0.00 -0.51 0.00 0.00 0.00 -0.01 0.00 0.06 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 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 58 59 60 A A A Frequencies -- 3152.0571 3157.4403 3170.3712 Red. masses -- 1.0841 1.0874 1.0924 Frc consts -- 6.3460 6.3874 6.4690 IR Inten -- 5.3650 4.7002 44.0659 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 0.00 0.01 0.05 0.00 -0.01 -0.04 0.00 2 6 0.01 -0.04 0.00 0.01 -0.05 0.00 0.01 -0.04 0.00 3 1 -0.05 0.51 0.05 -0.07 0.63 0.06 -0.05 0.47 0.04 4 1 0.05 0.51 -0.05 -0.07 -0.63 0.06 0.05 0.47 -0.04 5 6 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 0.01 0.00 -0.01 0.01 0.00 -0.01 11 1 -0.02 0.01 -0.01 -0.03 0.01 -0.01 -0.01 0.00 -0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.02 0.01 0.01 -0.03 -0.01 -0.01 0.01 0.00 0.01 14 1 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 0.01 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.02 0.02 0.03 0.01 0.01 0.02 -0.02 -0.02 -0.03 21 1 -0.24 -0.24 -0.34 -0.15 -0.15 -0.21 0.26 0.25 0.37 22 6 -0.02 0.02 -0.03 0.01 -0.01 0.02 0.02 -0.02 0.03 23 1 0.24 -0.24 0.34 -0.15 0.15 -0.21 -0.26 0.25 -0.37 61 62 63 A A A Frequencies -- 3184.5151 3285.0761 3302.0335 Red. masses -- 1.0976 1.0898 1.1014 Frc consts -- 6.5584 6.9291 7.0754 IR Inten -- 28.1409 0.0122 1.4081 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.03 -0.29 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.03 0.29 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.02 -0.04 -0.05 -0.02 -0.04 -0.05 6 1 0.00 0.00 0.00 0.18 0.43 0.53 0.18 0.43 0.53 7 6 0.00 0.00 0.00 0.02 -0.04 0.05 -0.02 0.04 -0.05 8 1 0.00 0.00 0.00 -0.18 0.43 -0.53 0.18 -0.43 0.53 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 20 6 0.03 0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.32 -0.32 -0.45 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.03 -0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.32 0.32 -0.45 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 6 and mass 12.00000 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 -- 944.098611778.565521899.16568 X 0.99987 0.00000 0.01615 Y 0.00000 1.00000 0.00000 Z -0.01615 0.00000 0.99987 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09174 0.04870 0.04561 Rotational constants (GHZ): 1.91160 1.01472 0.95028 1 imaginary frequencies ignored. Zero-point vibrational energy 507719.0 (Joules/Mol) 121.34776 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 143.10 177.17 195.19 251.11 291.78 (Kelvin) 352.64 402.19 533.19 730.95 776.22 853.90 856.29 1018.32 1072.38 1121.25 1168.16 1197.56 1204.58 1225.49 1258.56 1326.37 1361.75 1381.20 1384.00 1446.47 1454.44 1466.90 1506.37 1536.43 1572.06 1593.45 1657.64 1695.66 1696.37 1729.07 1729.37 1767.24 1855.27 1874.57 1886.18 1958.04 2006.71 2083.00 2095.81 2122.42 2163.77 2193.88 2236.64 2256.34 2295.27 4324.02 4340.84 4366.67 4384.51 4412.94 4438.69 4535.10 4542.85 4561.45 4581.80 4726.49 4750.88 Zero-point correction= 0.193380 (Hartree/Particle) Thermal correction to Energy= 0.202700 Thermal correction to Enthalpy= 0.203644 Thermal correction to Gibbs Free Energy= 0.158970 Sum of electronic and zero-point Energies= -500.313185 Sum of electronic and thermal Energies= -500.303865 Sum of electronic and thermal Enthalpies= -500.302921 Sum of electronic and thermal Free Energies= -500.347595 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.196 36.701 94.026 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.546 Vibrational 125.419 30.739 23.512 Vibration 1 0.604 1.949 3.465 Vibration 2 0.610 1.930 3.050 Vibration 3 0.613 1.918 2.864 Vibration 4 0.627 1.874 2.386 Vibration 5 0.639 1.836 2.108 Vibration 6 0.660 1.771 1.766 Vibration 7 0.680 1.711 1.537 Vibration 8 0.743 1.533 1.077 Vibration 9 0.863 1.232 0.638 Vibration 10 0.895 1.163 0.566 Vibration 11 0.951 1.046 0.461 Vibration 12 0.953 1.042 0.458 Q Log10(Q) Ln(Q) Total Bot 0.757038D-73 -73.120882 -168.367054 Total V=0 0.672256D+16 15.827535 36.444246 Vib (Bot) 0.160645D-86 -86.794133 -199.850877 Vib (Bot) 1 0.206360D+01 0.314626 0.724453 Vib (Bot) 2 0.165832D+01 0.219668 0.505805 Vib (Bot) 3 0.150053D+01 0.176246 0.405821 Vib (Bot) 4 0.115295D+01 0.061810 0.142322 Vib (Bot) 5 0.982172D+00 -0.007812 -0.017988 Vib (Bot) 6 0.798135D+00 -0.097923 -0.225477 Vib (Bot) 7 0.687959D+00 -0.162437 -0.374026 Vib (Bot) 8 0.491072D+00 -0.308855 -0.711164 Vib (Bot) 9 0.321191D+00 -0.493237 -1.135719 Vib (Bot) 10 0.293806D+00 -0.531940 -1.224837 Vib (Bot) 11 0.253278D+00 -0.596403 -1.373269 Vib (Bot) 12 0.252146D+00 -0.598348 -1.377747 Vib (V=0) 0.142654D+03 2.154284 4.960423 Vib (V=0) 1 0.262331D+01 0.418850 0.964438 Vib (V=0) 2 0.223206D+01 0.348705 0.802924 Vib (V=0) 3 0.208165D+01 0.318407 0.733159 Vib (V=0) 4 0.175670D+01 0.244697 0.563436 Vib (V=0) 5 0.160212D+01 0.204694 0.471326 Vib (V=0) 6 0.144182D+01 0.158910 0.365904 Vib (V=0) 7 0.135046D+01 0.130483 0.300448 Vib (V=0) 8 0.120082D+01 0.079479 0.183007 Vib (V=0) 9 0.109428D+01 0.039127 0.090093 Vib (V=0) 10 0.107993D+01 0.033397 0.076899 Vib (V=0) 11 0.106049D+01 0.025507 0.058732 Vib (V=0) 12 0.105998D+01 0.025298 0.058250 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.639251D+06 5.805671 13.368053 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002387 0.000000971 0.000000146 2 6 -0.000002202 0.000000862 0.000000703 3 1 0.000000766 0.000000139 -0.000000375 4 1 -0.000000637 0.000000085 0.000000317 5 6 0.000002978 0.000000507 -0.000000750 6 1 -0.000001234 0.000000072 0.000000542 7 6 -0.000003729 0.000000073 0.000000978 8 1 0.000000108 0.000000076 -0.000000714 9 6 0.000000377 -0.000000272 -0.000000509 10 1 0.000000148 0.000000025 0.000000153 11 1 0.000000694 -0.000000090 0.000000036 12 6 0.000000255 -0.000000227 0.000001477 13 1 0.000000003 0.000000028 -0.000001217 14 1 0.000000638 -0.000000148 0.000000303 15 8 0.000000899 0.000000092 -0.000001555 16 8 -0.000000490 -0.000000507 -0.000000768 17 6 0.000000437 -0.000000283 -0.000000060 18 1 -0.000000002 -0.000000319 -0.000000358 19 1 -0.000000601 -0.000000086 0.000000096 20 6 0.000001973 -0.000000714 0.000001189 21 1 -0.000000171 -0.000000056 0.000000306 22 6 -0.000002239 -0.000000141 -0.000000480 23 1 -0.000000358 -0.000000087 0.000000542 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003729 RMS 0.000000956 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000001458 RMS 0.000000288 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 --- -0.03205 0.00086 0.00113 0.00179 0.00432 Eigenvalues --- 0.00516 0.01271 0.01370 0.01440 0.01592 Eigenvalues --- 0.01682 0.01854 0.02075 0.02139 0.02219 Eigenvalues --- 0.02552 0.02656 0.03057 0.03247 0.03609 Eigenvalues --- 0.03929 0.04118 0.04558 0.04610 0.04895 Eigenvalues --- 0.05118 0.05191 0.05674 0.05846 0.06329 Eigenvalues --- 0.06772 0.07099 0.08787 0.09227 0.11151 Eigenvalues --- 0.11733 0.12331 0.12572 0.15396 0.16267 Eigenvalues --- 0.18245 0.18669 0.23211 0.24159 0.26765 Eigenvalues --- 0.27519 0.29608 0.29934 0.30742 0.32053 Eigenvalues --- 0.32434 0.32848 0.34466 0.35258 0.35280 Eigenvalues --- 0.35450 0.35519 0.36475 0.38066 0.38243 Eigenvalues --- 0.41087 0.41557 0.43793 Eigenvectors required to have negative eigenvalues: R6 R2 D54 D56 D59 1 0.56521 0.56517 -0.16927 0.16927 0.14472 D63 D50 D52 R10 D48 1 -0.14472 0.11798 -0.11798 -0.11512 -0.11064 Angle between quadratic step and forces= 72.02 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005213 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05678 0.00000 0.00000 0.00000 0.00000 2.05678 R2 4.36857 0.00000 0.00000 -0.00005 -0.00005 4.36852 R3 2.86269 0.00000 0.00000 0.00000 0.00000 2.86269 R4 2.62091 0.00000 0.00000 0.00001 0.00001 2.62092 R5 2.05678 0.00000 0.00000 0.00000 0.00000 2.05678 R6 4.36846 0.00000 0.00000 0.00006 0.00006 4.36852 R7 2.86269 0.00000 0.00000 0.00000 0.00000 2.86269 R8 2.62093 0.00000 0.00000 -0.00001 -0.00001 2.62092 R9 2.03489 0.00000 0.00000 0.00000 0.00000 2.03489 R10 2.62613 0.00000 0.00000 0.00000 0.00000 2.62613 R11 2.63217 0.00000 0.00000 -0.00001 -0.00001 2.63216 R12 2.03489 0.00000 0.00000 0.00000 0.00000 2.03489 R13 2.63215 0.00000 0.00000 0.00001 0.00001 2.63216 R14 2.07483 0.00000 0.00000 0.00000 0.00000 2.07483 R15 2.06895 0.00000 0.00000 0.00000 0.00000 2.06895 R16 2.94362 0.00000 0.00000 0.00000 0.00000 2.94362 R17 4.43107 0.00000 0.00000 -0.00040 -0.00040 4.43067 R18 2.06895 0.00000 0.00000 0.00000 0.00000 2.06895 R19 2.07483 0.00000 0.00000 0.00000 0.00000 2.07483 R20 4.43114 0.00000 0.00000 -0.00047 -0.00047 4.43067 R21 2.69256 0.00000 0.00000 0.00000 0.00000 2.69256 R22 2.69255 0.00000 0.00000 0.00000 0.00000 2.69256 R23 2.07524 0.00000 0.00000 -0.00001 -0.00001 2.07524 R24 2.07684 0.00000 0.00000 0.00000 0.00000 2.07684 R25 2.05509 0.00000 0.00000 0.00000 0.00000 2.05509 R26 2.65862 0.00000 0.00000 0.00000 0.00000 2.65862 R27 2.05509 0.00000 0.00000 0.00000 0.00000 2.05509 A1 1.73977 0.00000 0.00000 0.00001 0.00001 1.73977 A2 2.01693 0.00000 0.00000 0.00000 0.00000 2.01692 A3 2.08015 0.00000 0.00000 0.00000 0.00000 2.08015 A4 1.63574 0.00000 0.00000 0.00001 0.00001 1.63575 A5 1.72883 0.00000 0.00000 0.00001 0.00001 1.72883 A6 2.09807 0.00000 0.00000 0.00000 0.00000 2.09806 A7 1.73979 0.00000 0.00000 -0.00002 -0.00002 1.73978 A8 2.01692 0.00000 0.00000 0.00001 0.00001 2.01692 A9 2.08014 0.00000 0.00000 0.00001 0.00001 2.08015 A10 1.63575 0.00000 0.00000 0.00000 0.00000 1.63575 A11 1.72885 0.00000 0.00000 -0.00002 -0.00002 1.72883 A12 2.09806 0.00000 0.00000 0.00000 0.00000 2.09806 A13 1.54416 0.00000 0.00000 -0.00004 -0.00004 1.54412 A14 1.86449 0.00000 0.00000 -0.00002 -0.00002 1.86448 A15 1.86390 0.00000 0.00000 0.00002 0.00002 1.86392 A16 2.21609 0.00000 0.00000 0.00001 0.00001 2.21611 A17 1.99797 0.00000 0.00000 0.00000 0.00000 1.99797 A18 1.90213 0.00000 0.00000 0.00001 0.00001 1.90214 A19 1.86446 0.00000 0.00000 0.00002 0.00002 1.86448 A20 1.54410 0.00000 0.00000 0.00002 0.00002 1.54412 A21 1.86389 0.00000 0.00000 0.00004 0.00004 1.86392 A22 2.21612 0.00000 0.00000 -0.00001 -0.00001 2.21611 A23 1.90215 0.00000 0.00000 -0.00002 -0.00002 1.90214 A24 1.99798 0.00000 0.00000 -0.00002 -0.00002 1.99797 A25 1.87875 0.00000 0.00000 0.00000 0.00000 1.87875 A26 1.91049 0.00000 0.00000 0.00000 0.00000 1.91049 A27 1.96740 0.00000 0.00000 0.00000 0.00000 1.96740 A28 1.84455 0.00000 0.00000 0.00000 0.00000 1.84455 A29 1.90773 0.00000 0.00000 0.00000 0.00000 1.90772 A30 1.94952 0.00000 0.00000 0.00000 0.00000 1.94953 A31 2.15500 0.00000 0.00000 -0.00008 -0.00008 2.15493 A32 1.96741 0.00000 0.00000 0.00000 0.00000 1.96740 A33 1.91050 0.00000 0.00000 -0.00001 -0.00001 1.91049 A34 1.87874 0.00000 0.00000 0.00000 0.00000 1.87875 A35 1.94952 0.00000 0.00000 0.00001 0.00001 1.94953 A36 1.90772 0.00000 0.00000 0.00000 0.00000 1.90772 A37 1.84455 0.00000 0.00000 0.00000 0.00000 1.84455 A38 2.15497 0.00000 0.00000 -0.00005 -0.00005 2.15493 A39 1.86598 0.00000 0.00000 -0.00001 -0.00001 1.86597 A40 1.86598 0.00000 0.00000 -0.00002 -0.00002 1.86597 A41 1.87364 0.00000 0.00000 -0.00001 -0.00001 1.87364 A42 1.91690 0.00000 0.00000 0.00000 0.00000 1.91690 A43 1.91812 0.00000 0.00000 0.00000 0.00000 1.91812 A44 1.91690 0.00000 0.00000 0.00000 0.00000 1.91690 A45 1.91812 0.00000 0.00000 0.00000 0.00000 1.91812 A46 1.91965 0.00000 0.00000 0.00000 0.00000 1.91966 A47 1.05828 0.00000 0.00000 0.00012 0.00012 1.05840 A48 1.82249 0.00000 0.00000 0.00016 0.00016 1.82265 A49 1.82251 0.00000 0.00000 0.00014 0.00014 1.82265 A50 2.09919 0.00000 0.00000 0.00000 0.00000 2.09919 A51 2.06723 0.00000 0.00000 0.00001 0.00001 2.06723 A52 2.09121 0.00000 0.00000 0.00000 0.00000 2.09121 A53 2.06724 0.00000 0.00000 -0.00001 -0.00001 2.06723 A54 2.09919 0.00000 0.00000 0.00000 0.00000 2.09919 A55 2.09121 0.00000 0.00000 0.00000 0.00000 2.09121 D1 -3.11309 0.00000 0.00000 0.00000 0.00000 -3.11309 D2 -0.87291 0.00000 0.00000 0.00000 0.00000 -0.87291 D3 1.13670 0.00000 0.00000 -0.00001 -0.00001 1.13669 D4 1.13283 0.00000 0.00000 0.00000 0.00000 1.13283 D5 -2.91017 0.00000 0.00000 0.00000 0.00000 -2.91017 D6 -0.90056 0.00000 0.00000 -0.00001 -0.00001 -0.90057 D7 -0.98594 0.00000 0.00000 0.00000 0.00000 -0.98594 D8 1.25424 0.00000 0.00000 0.00000 0.00000 1.25424 D9 -3.01934 0.00000 0.00000 -0.00001 -0.00001 -3.01935 D10 -3.01249 0.00000 0.00000 -0.00002 -0.00002 -3.01251 D11 -0.83134 0.00000 0.00000 -0.00003 -0.00003 -0.83136 D12 1.16552 0.00000 0.00000 -0.00003 -0.00003 1.16549 D13 -1.22201 0.00000 0.00000 -0.00001 -0.00001 -1.22203 D14 0.95913 0.00000 0.00000 -0.00001 -0.00001 0.95912 D15 2.95599 0.00000 0.00000 -0.00001 -0.00001 2.95598 D16 0.57096 0.00000 0.00000 0.00000 0.00000 0.57097 D17 2.75211 0.00000 0.00000 0.00000 0.00000 2.75212 D18 -1.53421 0.00000 0.00000 0.00000 0.00000 -1.53421 D19 2.99651 0.00000 0.00000 0.00001 0.00001 2.99651 D20 0.09624 0.00000 0.00000 0.00002 0.00002 0.09626 D21 1.13769 0.00000 0.00000 -0.00001 -0.00001 1.13768 D22 -1.76257 0.00000 0.00000 0.00001 0.00001 -1.76256 D23 -0.60276 0.00000 0.00000 -0.00002 -0.00002 -0.60278 D24 2.78017 0.00000 0.00000 -0.00001 -0.00001 2.78016 D25 0.87290 0.00000 0.00000 0.00000 0.00000 0.87291 D26 3.11309 0.00000 0.00000 0.00000 0.00000 3.11309 D27 -1.13670 0.00000 0.00000 0.00001 0.00001 -1.13669 D28 2.91016 0.00000 0.00000 0.00001 0.00001 2.91017 D29 -1.13284 0.00000 0.00000 0.00000 0.00000 -1.13283 D30 0.90055 0.00000 0.00000 0.00002 0.00002 0.90057 D31 -1.25425 0.00000 0.00000 0.00001 0.00001 -1.25424 D32 0.98594 0.00000 0.00000 0.00001 0.00001 0.98594 D33 3.01933 0.00000 0.00000 0.00002 0.00002 3.01935 D34 -1.16545 0.00000 0.00000 -0.00004 -0.00004 -1.16549 D35 0.83141 0.00000 0.00000 -0.00004 -0.00004 0.83136 D36 3.01255 0.00000 0.00000 -0.00003 -0.00003 3.01251 D37 -2.95596 0.00000 0.00000 -0.00002 -0.00002 -2.95598 D38 -0.95910 0.00000 0.00000 -0.00002 -0.00002 -0.95912 D39 1.22204 0.00000 0.00000 -0.00002 -0.00002 1.22203 D40 1.53421 0.00000 0.00000 0.00000 0.00000 1.53421 D41 -2.75211 0.00000 0.00000 -0.00001 -0.00001 -2.75212 D42 -0.57097 0.00000 0.00000 0.00000 0.00000 -0.57097 D43 -0.09629 0.00000 0.00000 0.00003 0.00003 -0.09626 D44 -2.99653 0.00000 0.00000 0.00002 0.00002 -2.99651 D45 1.76257 0.00000 0.00000 -0.00001 -0.00001 1.76256 D46 -1.13767 0.00000 0.00000 -0.00001 -0.00001 -1.13768 D47 -2.78015 0.00000 0.00000 -0.00001 -0.00001 -2.78016 D48 0.60280 0.00000 0.00000 -0.00002 -0.00002 0.60278 D49 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D50 -1.76477 0.00000 0.00000 -0.00003 -0.00003 -1.76480 D51 2.00781 0.00000 0.00000 0.00004 0.00004 2.00786 D52 1.76487 0.00000 0.00000 -0.00006 -0.00006 1.76481 D53 0.00009 0.00000 0.00000 -0.00009 -0.00009 0.00000 D54 -2.51051 0.00000 0.00000 -0.00001 -0.00001 -2.51052 D55 -2.00784 0.00000 0.00000 -0.00002 -0.00002 -2.00786 D56 2.51058 0.00000 0.00000 -0.00005 -0.00005 2.51052 D57 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D58 -1.90964 0.00000 0.00000 0.00012 0.00012 -1.90952 D59 2.69573 0.00000 0.00000 0.00015 0.00015 2.69589 D60 0.09858 0.00000 0.00000 0.00011 0.00011 0.09869 D61 1.90964 0.00000 0.00000 -0.00012 -0.00012 1.90952 D62 -0.09854 0.00000 0.00000 -0.00016 -0.00016 -0.09869 D63 -2.69580 0.00000 0.00000 -0.00009 -0.00009 -2.69589 D64 1.77472 0.00000 0.00000 0.00002 0.00002 1.77474 D65 -2.48969 0.00000 0.00000 0.00002 0.00002 -2.48967 D66 -0.41674 0.00000 0.00000 0.00002 0.00002 -0.41673 D67 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D68 -2.15972 0.00000 0.00000 0.00001 0.00001 -2.15970 D69 2.08849 0.00000 0.00000 0.00001 0.00001 2.08850 D70 -2.08851 0.00000 0.00000 0.00001 0.00001 -2.08850 D71 2.03496 0.00000 0.00000 0.00002 0.00002 2.03498 D72 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D73 2.15969 0.00000 0.00000 0.00001 0.00001 2.15970 D74 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D75 -2.03499 0.00000 0.00000 0.00002 0.00002 -2.03498 D76 0.45081 0.00000 0.00000 -0.00001 -0.00001 0.45080 D77 -1.27096 0.00000 0.00000 -0.00011 -0.00011 -1.27107 D78 -1.77471 0.00000 0.00000 -0.00003 -0.00003 -1.77474 D79 0.41676 0.00000 0.00000 -0.00004 -0.00004 0.41673 D80 2.48970 0.00000 0.00000 -0.00003 -0.00003 2.48967 D81 -0.45081 0.00000 0.00000 0.00002 0.00002 -0.45080 D82 1.27092 0.00000 0.00000 0.00015 0.00015 1.27106 D83 0.15772 0.00000 0.00000 0.00022 0.00022 0.15795 D84 2.24118 0.00000 0.00000 0.00022 0.00022 2.24140 D85 -1.92788 0.00000 0.00000 0.00023 0.00023 -1.92765 D86 -0.15774 0.00000 0.00000 -0.00021 -0.00021 -0.15795 D87 -2.24119 0.00000 0.00000 -0.00021 -0.00021 -2.24140 D88 1.92786 0.00000 0.00000 -0.00021 -0.00021 1.92765 D89 1.57739 0.00000 0.00000 0.00008 0.00008 1.57747 D90 0.48085 0.00000 0.00000 -0.00009 -0.00009 0.48075 D91 -0.48084 0.00000 0.00000 0.00009 0.00009 -0.48075 D92 -1.57739 0.00000 0.00000 -0.00008 -0.00008 -1.57747 D93 -2.59332 0.00000 0.00000 0.00009 0.00009 -2.59323 D94 2.59332 0.00000 0.00000 -0.00008 -0.00008 2.59323 D95 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D96 2.90137 0.00000 0.00000 0.00002 0.00002 2.90138 D97 -2.90140 0.00000 0.00000 0.00002 0.00002 -2.90138 D98 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000451 0.001800 YES RMS Displacement 0.000052 0.001200 YES Predicted change in Energy=-5.820718D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0884 -DE/DX = 0.0 ! ! R2 R(1,7) 2.3117 -DE/DX = 0.0 ! ! R3 R(1,12) 1.5149 -DE/DX = 0.0 ! ! R4 R(1,22) 1.3869 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0884 -DE/DX = 0.0 ! ! R6 R(2,5) 2.3117 -DE/DX = 0.0 ! ! R7 R(2,9) 1.5149 -DE/DX = 0.0 ! ! R8 R(2,20) 1.3869 -DE/DX = 0.0 ! ! R9 R(5,6) 1.0768 -DE/DX = 0.0 ! ! R10 R(5,7) 1.3897 -DE/DX = 0.0 ! ! R11 R(5,16) 1.3929 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0768 -DE/DX = 0.0 ! ! R13 R(7,15) 1.3929 -DE/DX = 0.0 ! ! R14 R(9,10) 1.098 -DE/DX = 0.0 ! ! R15 R(9,11) 1.0948 -DE/DX = 0.0 ! ! R16 R(9,12) 1.5577 -DE/DX = 0.0 ! ! R17 R(11,19) 2.3448 -DE/DX = 0.0 ! ! R18 R(12,13) 1.0948 -DE/DX = 0.0 ! ! R19 R(12,14) 1.098 -DE/DX = 0.0 ! ! R20 R(13,19) 2.3449 -DE/DX = 0.0 ! ! R21 R(15,17) 1.4248 -DE/DX = 0.0 ! ! R22 R(16,17) 1.4248 -DE/DX = 0.0 ! ! R23 R(17,18) 1.0982 -DE/DX = 0.0 ! ! R24 R(17,19) 1.099 -DE/DX = 0.0 ! ! R25 R(20,21) 1.0875 -DE/DX = 0.0 ! ! R26 R(20,22) 1.4069 -DE/DX = 0.0 ! ! R27 R(22,23) 1.0875 -DE/DX = 0.0 ! ! A1 A(4,1,7) 99.6813 -DE/DX = 0.0 ! ! A2 A(4,1,12) 115.5614 -DE/DX = 0.0 ! ! A3 A(4,1,22) 119.1841 -DE/DX = 0.0 ! ! A4 A(7,1,12) 93.7212 -DE/DX = 0.0 ! ! A5 A(7,1,22) 99.0544 -DE/DX = 0.0 ! ! A6 A(12,1,22) 120.2103 -DE/DX = 0.0 ! ! A7 A(3,2,5) 99.6828 -DE/DX = 0.0 ! ! A8 A(3,2,9) 115.5609 -DE/DX = 0.0 ! ! A9 A(3,2,20) 119.1835 -DE/DX = 0.0 ! ! A10 A(5,2,9) 93.7215 -DE/DX = 0.0 ! ! A11 A(5,2,20) 99.056 -DE/DX = 0.0 ! ! A12 A(9,2,20) 120.2099 -DE/DX = 0.0 ! ! A13 A(2,5,6) 88.4738 -DE/DX = 0.0 ! ! A14 A(2,5,7) 106.8275 -DE/DX = 0.0 ! ! A15 A(2,5,16) 106.7939 -DE/DX = 0.0 ! ! A16 A(6,5,7) 126.9728 -DE/DX = 0.0 ! ! A17 A(6,5,16) 114.475 -DE/DX = 0.0 ! ! A18 A(7,5,16) 108.9838 -DE/DX = 0.0 ! ! A19 A(1,7,5) 106.8256 -DE/DX = 0.0 ! ! A20 A(1,7,8) 88.4706 -DE/DX = 0.0 ! ! A21 A(1,7,15) 106.7928 -DE/DX = 0.0 ! ! A22 A(5,7,8) 126.9743 -DE/DX = 0.0 ! ! A23 A(5,7,15) 108.9852 -DE/DX = 0.0 ! ! A24 A(8,7,15) 114.4761 -DE/DX = 0.0 ! ! A25 A(2,9,10) 107.6444 -DE/DX = 0.0 ! ! A26 A(2,9,11) 109.463 -DE/DX = 0.0 ! ! A27 A(2,9,12) 112.724 -DE/DX = 0.0 ! ! A28 A(10,9,11) 105.6849 -DE/DX = 0.0 ! ! A29 A(10,9,12) 109.3046 -DE/DX = 0.0 ! ! A30 A(11,9,12) 111.6995 -DE/DX = 0.0 ! ! A31 A(9,11,19) 123.4724 -DE/DX = 0.0 ! ! A32 A(1,12,9) 112.724 -DE/DX = 0.0 ! ! A33 A(1,12,13) 109.4638 -DE/DX = 0.0 ! ! A34 A(1,12,14) 107.6441 -DE/DX = 0.0 ! ! A35 A(9,12,13) 111.6994 -DE/DX = 0.0 ! ! A36 A(9,12,14) 109.3045 -DE/DX = 0.0 ! ! A37 A(13,12,14) 105.6847 -DE/DX = 0.0 ! ! A38 A(12,13,19) 123.4707 -DE/DX = 0.0 ! ! A39 A(7,15,17) 106.9126 -DE/DX = 0.0 ! ! A40 A(5,16,17) 106.9128 -DE/DX = 0.0 ! ! A41 A(15,17,16) 107.3519 -DE/DX = 0.0 ! ! A42 A(15,17,18) 109.8302 -DE/DX = 0.0 ! ! A43 A(15,17,19) 109.9 -DE/DX = 0.0 ! ! A44 A(16,17,18) 109.8305 -DE/DX = 0.0 ! ! A45 A(16,17,19) 109.9004 -DE/DX = 0.0 ! ! A46 A(18,17,19) 109.988 -DE/DX = 0.0 ! ! A47 A(11,19,13) 60.6348 -DE/DX = 0.0 ! ! A48 A(11,19,17) 104.4211 -DE/DX = 0.0 ! ! A49 A(13,19,17) 104.4222 -DE/DX = 0.0 ! ! A50 A(2,20,21) 120.2748 -DE/DX = 0.0 ! ! A51 A(2,20,22) 118.4435 -DE/DX = 0.0 ! ! A52 A(21,20,22) 119.8174 -DE/DX = 0.0 ! ! A53 A(1,22,20) 118.4441 -DE/DX = 0.0 ! ! A54 A(1,22,23) 120.2745 -DE/DX = 0.0 ! ! A55 A(20,22,23) 119.8173 -DE/DX = 0.0 ! ! D1 D(4,1,7,5) -178.3669 -DE/DX = 0.0 ! ! D2 D(4,1,7,8) -50.0138 -DE/DX = 0.0 ! ! D3 D(4,1,7,15) 65.1283 -DE/DX = 0.0 ! ! D4 D(12,1,7,5) 64.9066 -DE/DX = 0.0 ! ! D5 D(12,1,7,8) -166.7404 -DE/DX = 0.0 ! ! D6 D(12,1,7,15) -51.5982 -DE/DX = 0.0 ! ! D7 D(22,1,7,5) -56.4904 -DE/DX = 0.0 ! ! D8 D(22,1,7,8) 71.8627 -DE/DX = 0.0 ! ! D9 D(22,1,7,15) -172.9952 -DE/DX = 0.0 ! ! D10 D(4,1,12,9) -172.6029 -DE/DX = 0.0 ! ! D11 D(4,1,12,13) -47.6323 -DE/DX = 0.0 ! ! D12 D(4,1,12,14) 66.7794 -DE/DX = 0.0 ! ! D13 D(7,1,12,9) -70.0163 -DE/DX = 0.0 ! ! D14 D(7,1,12,13) 54.9543 -DE/DX = 0.0 ! ! D15 D(7,1,12,14) 169.366 -DE/DX = 0.0 ! ! D16 D(22,1,12,9) 32.7138 -DE/DX = 0.0 ! ! D17 D(22,1,12,13) 157.6845 -DE/DX = 0.0 ! ! D18 D(22,1,12,14) -87.9039 -DE/DX = 0.0 ! ! D19 D(4,1,22,20) 171.6871 -DE/DX = 0.0 ! ! D20 D(4,1,22,23) 5.5143 -DE/DX = 0.0 ! ! D21 D(7,1,22,20) 65.1848 -DE/DX = 0.0 ! ! D22 D(7,1,22,23) -100.988 -DE/DX = 0.0 ! ! D23 D(12,1,22,20) -34.5354 -DE/DX = 0.0 ! ! D24 D(12,1,22,23) 159.2918 -DE/DX = 0.0 ! ! D25 D(3,2,5,6) 50.0138 -DE/DX = 0.0 ! ! D26 D(3,2,5,7) 178.3669 -DE/DX = 0.0 ! ! D27 D(3,2,5,16) -65.1284 -DE/DX = 0.0 ! ! D28 D(9,2,5,6) 166.7401 -DE/DX = 0.0 ! ! D29 D(9,2,5,7) -64.9068 -DE/DX = 0.0 ! ! D30 D(9,2,5,16) 51.5979 -DE/DX = 0.0 ! ! D31 D(20,2,5,6) -71.863 -DE/DX = 0.0 ! ! D32 D(20,2,5,7) 56.4901 -DE/DX = 0.0 ! ! D33 D(20,2,5,16) 172.9948 -DE/DX = 0.0 ! ! D34 D(3,2,9,10) -66.7756 -DE/DX = 0.0 ! ! D35 D(3,2,9,11) 47.6361 -DE/DX = 0.0 ! ! D36 D(3,2,9,12) 172.6063 -DE/DX = 0.0 ! ! D37 D(5,2,9,10) -169.3639 -DE/DX = 0.0 ! ! D38 D(5,2,9,11) -54.9523 -DE/DX = 0.0 ! ! D39 D(5,2,9,12) 70.0179 -DE/DX = 0.0 ! ! D40 D(20,2,9,10) 87.904 -DE/DX = 0.0 ! ! D41 D(20,2,9,11) -157.6843 -DE/DX = 0.0 ! ! D42 D(20,2,9,12) -32.7141 -DE/DX = 0.0 ! ! D43 D(3,2,20,21) -5.517 -DE/DX = 0.0 ! ! D44 D(3,2,20,22) -171.6885 -DE/DX = 0.0 ! ! D45 D(5,2,20,21) 100.9879 -DE/DX = 0.0 ! ! D46 D(5,2,20,22) -65.1837 -DE/DX = 0.0 ! ! D47 D(9,2,20,21) -159.2908 -DE/DX = 0.0 ! ! D48 D(9,2,20,22) 34.5377 -DE/DX = 0.0 ! ! D49 D(2,5,7,1) 0.0001 -DE/DX = 0.0 ! ! D50 D(2,5,7,8) -101.114 -DE/DX = 0.0 ! ! D51 D(2,5,7,15) 115.0391 -DE/DX = 0.0 ! ! D52 D(6,5,7,1) 101.1194 -DE/DX = 0.0 ! ! D53 D(6,5,7,8) 0.0053 -DE/DX = 0.0 ! ! D54 D(6,5,7,15) -143.8416 -DE/DX = 0.0 ! ! D55 D(16,5,7,1) -115.0405 -DE/DX = 0.0 ! ! D56 D(16,5,7,8) 143.8454 -DE/DX = 0.0 ! ! D57 D(16,5,7,15) -0.0015 -DE/DX = 0.0 ! ! D58 D(2,5,16,17) -109.4143 -DE/DX = 0.0 ! ! D59 D(6,5,16,17) 154.4542 -DE/DX = 0.0 ! ! D60 D(7,5,16,17) 5.6481 -DE/DX = 0.0 ! ! D61 D(1,7,15,17) 109.4146 -DE/DX = 0.0 ! ! D62 D(5,7,15,17) -5.6457 -DE/DX = 0.0 ! ! D63 D(8,7,15,17) -154.4577 -DE/DX = 0.0 ! ! D64 D(2,9,11,19) 101.684 -DE/DX = 0.0 ! ! D65 D(10,9,11,19) -142.6486 -DE/DX = 0.0 ! ! D66 D(12,9,11,19) -23.8777 -DE/DX = 0.0 ! ! D67 D(2,9,12,1) -0.0003 -DE/DX = 0.0 ! ! D68 D(2,9,12,13) -123.7428 -DE/DX = 0.0 ! ! D69 D(2,9,12,14) 119.6619 -DE/DX = 0.0 ! ! D70 D(10,9,12,1) -119.6631 -DE/DX = 0.0 ! ! D71 D(10,9,12,13) 116.5945 -DE/DX = 0.0 ! ! D72 D(10,9,12,14) -0.0008 -DE/DX = 0.0 ! ! D73 D(11,9,12,1) 123.7412 -DE/DX = 0.0 ! ! D74 D(11,9,12,13) -0.0012 -DE/DX = 0.0 ! ! D75 D(11,9,12,14) -116.5965 -DE/DX = 0.0 ! ! D76 D(9,11,19,13) 25.8293 -DE/DX = 0.0 ! ! D77 D(9,11,19,17) -72.8204 -DE/DX = 0.0 ! ! D78 D(1,12,13,19) -101.6834 -DE/DX = 0.0 ! ! D79 D(9,12,13,19) 23.8788 -DE/DX = 0.0 ! ! D80 D(14,12,13,19) 142.6493 -DE/DX = 0.0 ! ! D81 D(12,13,19,11) -25.8297 -DE/DX = 0.0 ! ! D82 D(12,13,19,17) 72.8182 -DE/DX = 0.0 ! ! D83 D(7,15,17,16) 9.0369 -DE/DX = 0.0 ! ! D84 D(7,15,17,18) 128.41 -DE/DX = 0.0 ! ! D85 D(7,15,17,19) -110.4596 -DE/DX = 0.0 ! ! D86 D(5,16,17,15) -9.0378 -DE/DX = 0.0 ! ! D87 D(5,16,17,18) -128.4107 -DE/DX = 0.0 ! ! D88 D(5,16,17,19) 110.4584 -DE/DX = 0.0 ! ! D89 D(15,17,19,11) 90.3779 -DE/DX = 0.0 ! ! D90 D(15,17,19,13) 27.5504 -DE/DX = 0.0 ! ! D91 D(16,17,19,11) -27.5503 -DE/DX = 0.0 ! ! D92 D(16,17,19,13) -90.3778 -DE/DX = 0.0 ! ! D93 D(18,17,19,11) -148.5865 -DE/DX = 0.0 ! ! D94 D(18,17,19,13) 148.586 -DE/DX = 0.0 ! ! D95 D(2,20,22,1) -0.0017 -DE/DX = 0.0 ! ! D96 D(2,20,22,23) 166.236 -DE/DX = 0.0 ! ! D97 D(21,20,22,1) -166.2382 -DE/DX = 0.0 ! ! D98 D(21,20,22,23) -0.0004 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-290|Freq|RB3LYP|6-31G(d,p)|C9H12O2|TYL214|2 1-Mar-2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6 -31G(d,p) Freq||Title Card Required||0,1|C,-1.1735603838,1.3641227091, 0.1155041152|C,-1.1738771516,-1.3639389019,0.1144879116|H,-1.072529333 ,-2.4434526311,0.0196345542|H,-1.0719179918,2.443676028,0.0214254069|C ,0.7384876728,-0.6945929646,-0.9985019231|H,0.4570852442,-1.341901136, -1.8117315708|C,0.7386814585,0.6950947329,-0.9980056876|H,0.4573902739 ,1.3430814837,-1.8107296873|C,-0.726766858,-0.7792989386,1.4385451852| H,-1.4158360083,-1.1424816614,2.2123554021|H,0.2554000999,-1.184313076 2,1.703091019|C,-0.7265908494,0.7783975381,1.4391244815|H,0.2556642348 ,1.182991308,1.7039931762|H,-1.4155906159,1.1411577061,2.2131961419|O, 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GIVE A BOY AND A PIG EVERYTHING THEY WANT, YOU'LL GET A BAD BOY AND A GOOD PIG. Job cpu time: 0 days 0 hours 16 minutes 44.0 seconds. File lengths (MBytes): RWF= 133 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 21 18:13:11 2017.