Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6508. 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 14-Nov-2017 ****************************************** %chk=H:\Uni 3\Comp\Exercise 2\Method 3 Product\endo\B3ELY_ENDO_TS_afteropt.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity gfprin t integral=grid=ultrafine pop=full ---------------------------------------------------------------------- 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=1,11=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=1,11=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 -0.60018 0.70355 1.4527 C -0.9903 1.35663 0.29131 C -0.99097 -1.35677 0.29071 C -0.60051 -0.7044 1.45236 H -0.13828 1.24867 2.27058 H -0.13886 -1.25012 2.26999 C 0.62257 0.69986 -0.95569 H 0.29533 1.41469 -1.6863 C 0.62252 -0.69951 -0.95601 H 0.29503 -1.41409 -1.68674 H -0.83698 -2.4302 0.18847 H -0.83576 2.43003 0.18955 C -2.08115 -0.77089 -0.57453 H -2.01841 -1.15625 -1.609 H -3.05486 -1.1365 -0.18314 C -2.08092 0.77167 -0.57402 H -2.01839 1.15772 -1.60824 H -3.05439 1.13731 -0.18206 O 1.74916 -1.16429 -0.24409 O 1.74934 1.16423 -0.24368 C 2.404 -0.00018 0.32815 H 3.44956 -0.0002 -0.00431 H 2.23762 -0.00037 1.41333 Add virtual bond connecting atoms C7 and C2 Dist= 4.05D+00. Add virtual bond connecting atoms C9 and C3 Dist= 4.05D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3884 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4079 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.086 calculate D2E/DX2 analytically ! ! R4 R(2,7) 2.1419 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.0892 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.5101 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3883 calculate D2E/DX2 analytically ! ! R8 R(3,9) 2.1423 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.0892 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.5101 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.086 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0732 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.3994 calculate D2E/DX2 analytically ! ! R14 R(7,20) 1.4115 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.0732 calculate D2E/DX2 analytically ! ! R16 R(9,19) 1.4114 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.1057 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.1113 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.5426 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.1057 calculate D2E/DX2 analytically ! ! R21 R(16,18) 1.1113 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.4531 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.4531 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.0972 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.0979 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.0427 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.8892 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 120.1475 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 97.5383 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 120.1224 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 120.0049 calculate D2E/DX2 analytically ! ! A7 A(7,2,12) 98.1022 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 95.2466 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 115.5096 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 97.5243 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 120.1226 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 120.0095 calculate D2E/DX2 analytically ! ! A13 A(9,3,11) 98.1201 calculate D2E/DX2 analytically ! ! A14 A(9,3,13) 95.2358 calculate D2E/DX2 analytically ! ! A15 A(11,3,13) 115.5077 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.0447 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 120.1465 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 120.8887 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 87.8515 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 107.8626 calculate D2E/DX2 analytically ! ! A21 A(2,7,20) 101.921 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 131.7499 calculate D2E/DX2 analytically ! ! A23 A(8,7,20) 111.573 calculate D2E/DX2 analytically ! ! A24 A(9,7,20) 109.2162 calculate D2E/DX2 analytically ! ! A25 A(3,9,7) 107.8596 calculate D2E/DX2 analytically ! ! A26 A(3,9,10) 87.8304 calculate D2E/DX2 analytically ! ! A27 A(3,9,19) 101.9243 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 131.7572 calculate D2E/DX2 analytically ! ! A29 A(7,9,19) 109.2176 calculate D2E/DX2 analytically ! ! A30 A(10,9,19) 111.5767 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 111.0923 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 107.6445 calculate D2E/DX2 analytically ! ! A33 A(3,13,16) 112.81 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 105.3408 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 110.416 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 109.2087 calculate D2E/DX2 analytically ! ! A37 A(2,16,13) 112.8091 calculate D2E/DX2 analytically ! ! A38 A(2,16,17) 111.0939 calculate D2E/DX2 analytically ! ! A39 A(2,16,18) 107.6429 calculate D2E/DX2 analytically ! ! A40 A(13,16,17) 110.4164 calculate D2E/DX2 analytically ! ! A41 A(13,16,18) 109.2087 calculate D2E/DX2 analytically ! ! A42 A(17,16,18) 105.3413 calculate D2E/DX2 analytically ! ! A43 A(9,19,21) 107.1303 calculate D2E/DX2 analytically ! ! A44 A(7,20,21) 107.1301 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 106.4976 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 108.0663 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 108.7129 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 108.0663 calculate D2E/DX2 analytically ! ! A49 A(20,21,23) 108.7145 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 116.3558 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -65.1089 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -169.063 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 35.4317 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 103.9257 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) -0.0284 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -155.5337 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) -0.0022 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 169.1197 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -169.1212 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.0007 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) -169.2771 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) 57.2504 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,20) -57.6765 calculate D2E/DX2 analytically ! ! D14 D(12,2,7,8) -47.2604 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) 179.2671 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,20) 64.3402 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 69.4773 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) -63.9952 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,20) -178.9221 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,13) -33.7236 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,17) -158.3233 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,18) 86.8264 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,13) 68.115 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,17) -56.4846 calculate D2E/DX2 analytically ! ! D25 D(7,2,16,18) -171.335 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,13) 169.6893 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,17) 45.0897 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,18) -69.7607 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 65.1003 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) -103.9371 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) 169.0669 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,6) 0.0295 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,1) -35.4201 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,6) 155.5425 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,7) -57.2661 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,10) 169.2629 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,19) 57.6628 calculate D2E/DX2 analytically ! ! D38 D(11,3,9,7) -179.2839 calculate D2E/DX2 analytically ! ! D39 D(11,3,9,10) 47.2451 calculate D2E/DX2 analytically ! ! D40 D(11,3,9,19) -64.3551 calculate D2E/DX2 analytically ! ! D41 D(13,3,9,7) 63.9794 calculate D2E/DX2 analytically ! ! D42 D(13,3,9,10) -69.4916 calculate D2E/DX2 analytically ! ! D43 D(13,3,9,19) 178.9082 calculate D2E/DX2 analytically ! ! D44 D(4,3,13,14) 158.2953 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,15) -86.8548 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,16) 33.6969 calculate D2E/DX2 analytically ! ! D47 D(9,3,13,14) 56.4787 calculate D2E/DX2 analytically ! ! D48 D(9,3,13,15) 171.3286 calculate D2E/DX2 analytically ! ! D49 D(9,3,13,16) -68.1197 calculate D2E/DX2 analytically ! ! D50 D(11,3,13,14) -45.1099 calculate D2E/DX2 analytically ! ! D51 D(11,3,13,15) 69.74 calculate D2E/DX2 analytically ! ! D52 D(11,3,13,16) -169.7083 calculate D2E/DX2 analytically ! ! D53 D(2,7,9,3) 0.0099 calculate D2E/DX2 analytically ! ! D54 D(2,7,9,10) 103.5626 calculate D2E/DX2 analytically ! ! D55 D(2,7,9,19) -110.0016 calculate D2E/DX2 analytically ! ! D56 D(8,7,9,3) -103.5724 calculate D2E/DX2 analytically ! ! D57 D(8,7,9,10) -0.0197 calculate D2E/DX2 analytically ! ! D58 D(8,7,9,19) 146.4161 calculate D2E/DX2 analytically ! ! D59 D(20,7,9,3) 110.0182 calculate D2E/DX2 analytically ! ! D60 D(20,7,9,10) -146.429 calculate D2E/DX2 analytically ! ! D61 D(20,7,9,19) 0.0067 calculate D2E/DX2 analytically ! ! D62 D(2,7,20,21) 108.392 calculate D2E/DX2 analytically ! ! D63 D(8,7,20,21) -159.1855 calculate D2E/DX2 analytically ! ! D64 D(9,7,20,21) -5.5355 calculate D2E/DX2 analytically ! ! D65 D(3,9,19,21) -108.4015 calculate D2E/DX2 analytically ! ! D66 D(7,9,19,21) 5.5247 calculate D2E/DX2 analytically ! ! D67 D(10,9,19,21) 159.1969 calculate D2E/DX2 analytically ! ! D68 D(3,13,16,2) 0.016 calculate D2E/DX2 analytically ! ! D69 D(3,13,16,17) 124.9853 calculate D2E/DX2 analytically ! ! D70 D(3,13,16,18) -119.634 calculate D2E/DX2 analytically ! ! D71 D(14,13,16,2) -124.9514 calculate D2E/DX2 analytically ! ! D72 D(14,13,16,17) 0.0179 calculate D2E/DX2 analytically ! ! D73 D(14,13,16,18) 115.3986 calculate D2E/DX2 analytically ! ! D74 D(15,13,16,2) 119.6687 calculate D2E/DX2 analytically ! ! D75 D(15,13,16,17) -115.362 calculate D2E/DX2 analytically ! ! D76 D(15,13,16,18) 0.0187 calculate D2E/DX2 analytically ! ! D77 D(9,19,21,20) -8.7458 calculate D2E/DX2 analytically ! ! D78 D(9,19,21,22) -124.6466 calculate D2E/DX2 analytically ! ! D79 D(9,19,21,23) 108.2308 calculate D2E/DX2 analytically ! ! D80 D(7,20,21,19) 8.7498 calculate D2E/DX2 analytically ! ! D81 D(7,20,21,22) 124.6506 calculate D2E/DX2 analytically ! ! D82 D(7,20,21,23) -108.2258 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 -0.600179 0.703547 1.452704 2 6 0 -0.990303 1.356628 0.291314 3 6 0 -0.990965 -1.356769 0.290707 4 6 0 -0.600506 -0.704398 1.452363 5 1 0 -0.138280 1.248667 2.270576 6 1 0 -0.138863 -1.250115 2.269988 7 6 0 0.622566 0.699864 -0.955691 8 1 0 0.295332 1.414691 -1.686304 9 6 0 0.622523 -0.699512 -0.956006 10 1 0 0.295033 -1.414088 -1.686741 11 1 0 -0.836976 -2.430201 0.188472 12 1 0 -0.835763 2.430026 0.189548 13 6 0 -2.081151 -0.770886 -0.574531 14 1 0 -2.018413 -1.156254 -1.608995 15 1 0 -3.054856 -1.136495 -0.183137 16 6 0 -2.080918 0.771670 -0.574017 17 1 0 -2.018387 1.157715 -1.608236 18 1 0 -3.054387 1.137312 -0.182061 19 8 0 1.749159 -1.164291 -0.244085 20 8 0 1.749342 1.164228 -0.243676 21 6 0 2.403996 -0.000175 0.328151 22 1 0 3.449564 -0.000197 -0.004314 23 1 0 2.237623 -0.000368 1.413329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388358 0.000000 3 C 2.397468 2.713397 0.000000 4 C 1.407945 2.397458 1.388341 0.000000 5 H 1.086012 2.157563 3.381605 2.167392 0.000000 6 H 2.167386 3.381599 2.157546 1.086017 2.498782 7 C 2.701016 2.141893 2.895985 3.044106 3.359891 8 H 3.340814 2.359492 3.639248 3.891567 3.984028 9 C 3.043922 2.895639 2.142341 2.701123 3.845134 10 H 3.891259 3.638909 2.359529 3.340602 4.789403 11 H 3.387437 3.791327 1.089229 2.152146 4.284554 12 H 2.152160 1.089230 3.791324 3.387427 2.492543 13 C 2.911514 2.542824 1.510100 2.510982 3.993492 14 H 3.852823 3.314025 2.169037 3.403902 4.936559 15 H 3.476661 3.271566 2.129013 2.980839 4.496234 16 C 2.510941 1.510104 2.542833 2.911462 3.477510 17 H 3.403959 2.169058 3.314244 3.852936 4.311410 18 H 2.980561 2.128997 3.271339 3.476316 3.812022 19 O 3.447797 3.761162 2.798451 2.934342 3.963371 20 O 2.934311 2.798015 3.761685 3.448202 3.145109 21 C 3.284039 3.655617 3.656160 3.284329 3.434500 22 H 4.361029 4.651966 4.652486 4.361293 4.428026 23 H 2.924067 3.676937 3.677483 2.924407 2.817779 6 7 8 9 10 6 H 0.000000 7 C 3.845412 0.000000 8 H 4.789777 1.073245 0.000000 9 C 3.360046 1.399376 2.260585 0.000000 10 H 3.983824 2.260643 2.828779 1.073239 0.000000 11 H 2.492524 3.638225 4.424941 2.536780 2.414613 12 H 4.284546 2.536091 2.414353 3.637705 4.424519 13 C 3.477561 3.101366 3.414741 2.731386 2.701290 14 H 4.311383 3.293440 3.459646 2.758541 2.329067 15 H 3.812315 4.182402 4.471221 3.783041 3.682342 16 C 3.993439 2.731237 2.701337 3.101433 3.414797 17 H 4.936687 2.758636 2.329255 3.293797 3.460093 18 H 4.495846 3.782836 3.682432 4.182413 4.471277 19 O 3.145243 2.291434 3.293138 1.411439 2.063525 20 O 3.963947 1.411461 2.063505 2.291432 3.293200 21 C 3.434998 2.304734 3.241348 2.304729 3.241399 22 H 4.428493 3.063841 3.844500 3.063808 3.844569 23 H 2.818407 2.951439 3.922067 2.951457 3.922078 11 12 13 14 15 11 H 0.000000 12 H 4.860227 0.000000 13 C 2.209858 3.518614 0.000000 14 H 2.499924 4.182681 1.105694 0.000000 15 H 2.594371 4.217030 1.111288 1.762860 0.000000 16 C 3.518630 2.209884 1.542556 2.189059 2.177713 17 H 4.182945 2.499880 2.189061 2.313969 2.892849 18 H 4.216794 2.594513 2.177715 2.893065 2.273807 19 O 2.911654 4.448480 3.864613 4.007199 4.804482 20 O 4.449237 2.910789 4.304278 4.630843 5.327036 21 C 4.053201 4.052299 4.639545 4.964550 5.599259 22 H 4.931177 4.930273 5.613191 5.814657 6.605349 23 H 4.105791 4.104894 4.816336 5.346434 5.643565 16 17 18 19 20 16 C 0.000000 17 H 1.105690 0.000000 18 H 1.111290 1.762863 0.000000 19 O 4.304218 4.631093 5.326845 0.000000 20 O 3.864469 4.007225 4.804200 2.328519 0.000000 21 C 4.639408 4.964653 5.598941 1.453077 1.453063 22 H 5.613071 5.814793 6.605066 2.074604 2.074593 23 H 4.816159 5.346460 5.643133 2.083347 2.083355 21 22 23 21 C 0.000000 22 H 1.097153 0.000000 23 H 1.097858 1.865077 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.600179 -0.703547 1.452704 2 6 0 0.990303 -1.356628 0.291314 3 6 0 0.990965 1.356769 0.290707 4 6 0 0.600506 0.704398 1.452363 5 1 0 0.138280 -1.248667 2.270576 6 1 0 0.138863 1.250115 2.269988 7 6 0 -0.622566 -0.699864 -0.955691 8 1 0 -0.295332 -1.414691 -1.686304 9 6 0 -0.622523 0.699512 -0.956006 10 1 0 -0.295033 1.414088 -1.686741 11 1 0 0.836976 2.430201 0.188472 12 1 0 0.835763 -2.430026 0.189548 13 6 0 2.081151 0.770886 -0.574531 14 1 0 2.018413 1.156254 -1.608995 15 1 0 3.054856 1.136495 -0.183137 16 6 0 2.080918 -0.771670 -0.574017 17 1 0 2.018387 -1.157715 -1.608236 18 1 0 3.054387 -1.137312 -0.182061 19 8 0 -1.749159 1.164291 -0.244085 20 8 0 -1.749342 -1.164228 -0.243676 21 6 0 -2.403996 0.000175 0.328151 22 1 0 -3.449564 0.000197 -0.004314 23 1 0 -2.237623 0.000368 1.413329 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533140 1.0814071 0.9942692 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.134174283337 -1.329511045763 2.745212689102 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 1.134174283337 -1.329511045763 2.745212689102 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 1.134174283337 -1.329511045763 2.745212689102 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.134174283337 -1.329511045763 2.745212689102 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.871401841153 -2.563655254489 0.550503655630 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 1.871401841153 -2.563655254489 0.550503655630 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 1.871401841153 -2.563655254489 0.550503655630 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.871401841153 -2.563655254489 0.550503655630 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.872652673870 2.563921965345 0.549356591867 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 C3 Shell 10 SP 3 bf 32 - 35 1.872652673870 2.563921965345 0.549356591867 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 C3 Shell 11 SP 1 bf 36 - 39 1.872652673870 2.563921965345 0.549356591867 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.872652673870 2.563921965345 0.549356591867 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 1.134792137656 1.331119414423 2.744568292491 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 C4 Shell 14 SP 3 bf 47 - 50 1.134792137656 1.331119414423 2.744568292491 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 C4 Shell 15 SP 1 bf 51 - 54 1.134792137656 1.331119414423 2.744568292491 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 1.134792137656 1.331119414423 2.744568292491 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 0.261311705629 -2.359638583577 4.290766780858 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 0.261311705629 -2.359638583577 4.290766780858 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 0.262413263110 2.362375062243 4.289655621891 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 64 - 64 0.262413263110 2.362375062243 4.289655621891 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 -1.176478897243 -1.322551259213 -1.805994280709 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 22 SP 3 bf 66 - 69 -1.176478897243 -1.322551259213 -1.805994280709 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 23 SP 1 bf 70 - 73 -1.176478897243 -1.322551259213 -1.805994280709 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 -1.176478897243 -1.322551259213 -1.805994280709 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 -0.558096212147 -2.673378501588 -3.186652759835 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 -0.558096212147 -2.673378501588 -3.186652759835 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 27 S 6 bf 82 - 82 -1.176397724622 1.321886137723 -1.806589544441 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 28 SP 3 bf 83 - 86 -1.176397724622 1.321886137723 -1.806589544441 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 29 SP 1 bf 87 - 90 -1.176397724622 1.321886137723 -1.806589544441 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 30 D 1 bf 91 - 96 -1.176397724622 1.321886137723 -1.806589544441 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -0.557531357075 2.672239098889 -3.187478570155 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 -0.557531357075 2.672239098889 -3.187478570155 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 1.581655570729 4.592414458200 0.356160440672 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 1.581655570729 4.592414458200 0.356160440672 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 1.579363630239 -4.592083515530 0.358193785991 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 1.579363630239 -4.592083515530 0.358193785991 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 37 S 6 bf 103 - 103 3.932805683615 1.456763616120 -1.085706267898 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 C13 Shell 38 SP 3 bf 104 - 107 3.932805683615 1.456763616120 -1.085706267898 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 C13 Shell 39 SP 1 bf 108 - 111 3.932805683615 1.456763616120 -1.085706267898 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 40 D 1 bf 112 - 117 3.932805683615 1.456763616120 -1.085706267898 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 41 S 3 bf 118 - 118 3.814248021917 2.185003592660 -3.040559922228 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 42 S 1 bf 119 - 119 3.814248021917 2.185003592660 -3.040559922228 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 43 S 3 bf 120 - 120 5.772841445472 2.147664557401 -0.346078797844 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 44 S 1 bf 121 - 121 5.772841445472 2.147664557401 -0.346078797844 0.1612777588D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 3.932365471787 -1.458244768534 -1.084734948666 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 C16 Shell 46 SP 3 bf 123 - 126 3.932365471787 -1.458244768534 -1.084734948666 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 C16 Shell 47 SP 1 bf 127 - 130 3.932365471787 -1.458244768534 -1.084734948666 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 3.932365471787 -1.458244768534 -1.084734948666 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 49 S 3 bf 137 - 137 3.814199030587 -2.187764097329 -3.039125620093 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 50 S 1 bf 138 - 138 3.814199030587 -2.187764097329 -3.039125620093 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 5.771955303008 -2.149207951666 -0.344045452525 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 5.771955303008 -2.149207951666 -0.344045452525 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 -3.305431244503 2.200191091121 -0.461253826191 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 O19 Shell 54 SP 3 bf 142 - 145 -3.305431244503 2.200191091121 -0.461253826191 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 O19 Shell 55 SP 1 bf 146 - 149 -3.305431244503 2.200191091121 -0.461253826191 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 -3.305431244503 2.200191091121 -0.461253826191 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 -3.305776921946 -2.200072114111 -0.460480928202 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 O20 Shell 58 SP 3 bf 157 - 160 -3.305776921946 -2.200072114111 -0.460480928202 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 O20 Shell 59 SP 1 bf 161 - 164 -3.305776921946 -2.200072114111 -0.460480928202 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 -3.305776921946 -2.200072114111 -0.460480928202 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 -4.542893764973 0.000330624153 0.620115497187 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 C21 Shell 62 SP 3 bf 172 - 175 -4.542893764973 0.000330624153 0.620115497187 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 C21 Shell 63 SP 1 bf 176 - 179 -4.542893764973 0.000330624153 0.620115497187 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 -4.542893764973 0.000330624153 0.620115497187 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -6.518730938283 0.000372134169 -0.008152301583 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 -6.518730938283 0.000372134169 -0.008152301583 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -4.228494359078 0.000695351474 2.670804722620 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 -4.228494359078 0.000695351474 2.670804722620 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 658.5982368758 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= 189 RedAO= T EigKep= 9.76D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 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. Keep R1 ints in memory in canonical form, NReq=164758057. 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) = -500.485113991 A.U. after 15 cycles NFock= 15 Conv=0.34D-08 -V/T= 2.0095 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 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. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.21D-01 1.28D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.15D-02 4.16D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.71D-04 1.81D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 4.16D-07 7.87D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 5.00D-10 3.32D-06. 56 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.71D-13 7.78D-08. 1 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.77D-16 2.98D-09. InvSVY: IOpt=1 It= 1 EMax= 7.77D-16 Solved reduced A of dimension 387 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16391 -19.16390 -10.28646 -10.24268 -10.24215 Alpha occ. eigenvalues -- -10.18713 -10.18713 -10.18683 -10.18667 -10.16897 Alpha occ. eigenvalues -- -10.16846 -1.08230 -0.99339 -0.83718 -0.75776 Alpha occ. eigenvalues -- -0.73813 -0.73393 -0.63859 -0.60826 -0.60505 Alpha occ. eigenvalues -- -0.58893 -0.52806 -0.50099 -0.49188 -0.47367 Alpha occ. eigenvalues -- -0.45584 -0.44312 -0.42537 -0.41045 -0.39914 Alpha occ. eigenvalues -- -0.39270 -0.38372 -0.36043 -0.35580 -0.34229 Alpha occ. eigenvalues -- -0.33182 -0.32312 -0.31942 -0.27336 -0.19883 Alpha occ. eigenvalues -- -0.18686 Alpha virt. eigenvalues -- 0.00591 0.01911 0.07806 0.10110 0.10697 Alpha virt. eigenvalues -- 0.11331 0.12969 0.13653 0.14142 0.14559 Alpha virt. eigenvalues -- 0.16578 0.17115 0.17746 0.18604 0.19399 Alpha virt. eigenvalues -- 0.20105 0.20492 0.24265 0.24355 0.24619 Alpha virt. eigenvalues -- 0.30901 0.31327 0.32775 0.36082 0.43474 Alpha virt. eigenvalues -- 0.46753 0.47749 0.49765 0.50621 0.52494 Alpha virt. eigenvalues -- 0.53578 0.53751 0.56730 0.56855 0.57741 Alpha virt. eigenvalues -- 0.58338 0.60443 0.64147 0.65226 0.65946 Alpha virt. eigenvalues -- 0.68822 0.70220 0.72661 0.74489 0.77437 Alpha virt. eigenvalues -- 0.77589 0.80106 0.81625 0.83722 0.83793 Alpha virt. eigenvalues -- 0.84857 0.84878 0.86325 0.86489 0.88050 Alpha virt. eigenvalues -- 0.88424 0.89238 0.89326 0.90781 0.93823 Alpha virt. eigenvalues -- 0.94483 0.95440 0.96256 0.98251 1.02985 Alpha virt. eigenvalues -- 1.06450 1.08624 1.12203 1.14493 1.14721 Alpha virt. eigenvalues -- 1.19659 1.22464 1.23174 1.24549 1.29741 Alpha virt. eigenvalues -- 1.34488 1.37464 1.43125 1.44009 1.46361 Alpha virt. eigenvalues -- 1.47629 1.48042 1.54388 1.58073 1.63308 Alpha virt. eigenvalues -- 1.65283 1.65737 1.71051 1.72673 1.75630 Alpha virt. eigenvalues -- 1.76379 1.78707 1.85417 1.86719 1.89050 Alpha virt. eigenvalues -- 1.90423 1.93702 1.97108 1.98519 1.99429 Alpha virt. eigenvalues -- 2.01699 2.02781 2.02906 2.07053 2.09492 Alpha virt. eigenvalues -- 2.12025 2.15210 2.17235 2.19874 2.24160 Alpha virt. eigenvalues -- 2.24887 2.28815 2.29745 2.31930 2.32808 Alpha virt. eigenvalues -- 2.36714 2.40700 2.41056 2.44795 2.45851 Alpha virt. eigenvalues -- 2.46219 2.51501 2.54839 2.59470 2.63291 Alpha virt. eigenvalues -- 2.65853 2.68552 2.69544 2.70087 2.73517 Alpha virt. eigenvalues -- 2.75551 2.83975 2.85336 2.86959 2.93932 Alpha virt. eigenvalues -- 3.12533 3.13301 4.01599 4.11848 4.15136 Alpha virt. eigenvalues -- 4.24721 4.28716 4.38998 4.42128 4.46473 Alpha virt. eigenvalues -- 4.52189 4.64569 4.89263 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16391 -19.16390 -10.28646 -10.24268 -10.24215 1 1 C 1S -0.00002 0.00002 -0.00006 -0.00014 -0.00016 2 2S -0.00007 0.00005 -0.00013 -0.00024 -0.00048 3 2PX 0.00002 -0.00006 0.00009 0.00004 0.00000 4 2PY 0.00000 -0.00002 -0.00002 -0.00005 0.00004 5 2PZ 0.00001 -0.00003 -0.00001 0.00016 0.00016 6 3S 0.00076 -0.00053 0.00131 -0.00004 0.00142 7 3PX -0.00005 0.00004 -0.00006 -0.00006 -0.00032 8 3PY 0.00022 -0.00018 -0.00025 0.00031 0.00161 9 3PZ -0.00023 0.00020 -0.00036 -0.00015 0.00004 10 4XX -0.00004 0.00006 -0.00011 -0.00013 -0.00018 11 4YY -0.00003 0.00005 -0.00006 -0.00013 -0.00015 12 4ZZ -0.00002 0.00003 -0.00004 -0.00011 -0.00011 13 4XY -0.00002 0.00001 0.00002 -0.00006 -0.00008 14 4XZ 0.00000 0.00002 -0.00002 0.00006 0.00005 15 4YZ -0.00001 0.00000 0.00001 0.00004 -0.00003 16 2 C 1S 0.00000 -0.00001 0.00005 -0.00007 -0.00019 17 2S 0.00003 -0.00010 0.00017 -0.00048 -0.00101 18 2PX 0.00000 -0.00007 -0.00002 0.00004 -0.00003 19 2PY -0.00001 0.00000 0.00004 -0.00005 -0.00009 20 2PZ 0.00000 0.00002 0.00000 -0.00004 -0.00014 21 3S -0.00042 0.00085 -0.00123 0.00201 0.00438 22 3PX 0.00005 0.00026 0.00029 -0.00110 -0.00154 23 3PY -0.00021 0.00030 -0.00060 0.00031 0.00116 24 3PZ -0.00004 -0.00034 -0.00042 -0.00013 0.00011 25 4XX -0.00002 0.00004 0.00004 -0.00004 -0.00007 26 4YY -0.00001 0.00000 0.00004 -0.00019 -0.00026 27 4ZZ 0.00000 0.00002 0.00005 -0.00011 -0.00018 28 4XY 0.00000 0.00002 0.00004 -0.00010 -0.00017 29 4XZ 0.00001 0.00000 0.00003 0.00010 0.00014 30 4YZ 0.00000 -0.00002 -0.00001 -0.00001 -0.00004 31 3 C 1S -0.00001 0.00000 0.00005 -0.00007 0.00019 32 2S -0.00010 0.00001 0.00017 -0.00048 0.00101 33 2PX -0.00007 -0.00002 -0.00002 0.00004 0.00003 34 2PY 0.00000 0.00001 -0.00004 0.00005 -0.00009 35 2PZ 0.00002 0.00000 0.00000 -0.00005 0.00014 36 3S 0.00093 -0.00018 -0.00123 0.00201 -0.00438 37 3PX 0.00024 0.00011 0.00029 -0.00110 0.00154 38 3PY -0.00035 0.00012 0.00060 -0.00031 0.00116 39 3PZ -0.00031 -0.00013 -0.00042 -0.00013 -0.00011 40 4XX 0.00004 -0.00001 0.00004 -0.00004 0.00007 41 4YY 0.00001 -0.00001 0.00004 -0.00019 0.00026 42 4ZZ 0.00001 0.00001 0.00005 -0.00011 0.00018 43 4XY -0.00002 -0.00001 -0.00003 0.00010 -0.00017 44 4XZ -0.00001 0.00001 0.00003 0.00010 -0.00014 45 4YZ 0.00002 0.00001 0.00001 0.00001 -0.00004 46 4 C 1S 0.00002 -0.00001 -0.00006 -0.00014 0.00016 47 2S 0.00006 -0.00005 -0.00013 -0.00024 0.00048 48 2PX -0.00006 0.00001 0.00009 0.00004 0.00000 49 2PY 0.00002 0.00001 0.00002 0.00005 0.00004 50 2PZ -0.00003 0.00000 -0.00001 0.00016 -0.00016 51 3S -0.00071 0.00059 0.00131 -0.00004 -0.00143 52 3PX 0.00005 -0.00004 -0.00006 -0.00006 0.00032 53 3PY 0.00023 -0.00016 0.00025 -0.00031 0.00161 54 3PZ 0.00025 -0.00017 -0.00036 -0.00015 -0.00004 55 4XX 0.00007 -0.00003 -0.00011 -0.00013 0.00018 56 4YY 0.00006 -0.00001 -0.00006 -0.00013 0.00015 57 4ZZ 0.00004 -0.00001 -0.00004 -0.00011 0.00011 58 4XY -0.00001 0.00001 -0.00002 0.00006 -0.00008 59 4XZ 0.00002 0.00000 -0.00002 0.00006 -0.00005 60 4YZ -0.00001 0.00001 -0.00001 -0.00004 -0.00003 61 5 H 1S -0.00002 0.00002 -0.00003 0.00008 0.00000 62 2S 0.00002 -0.00003 -0.00023 -0.00002 0.00006 63 6 H 1S 0.00003 -0.00001 -0.00003 0.00008 0.00000 64 2S -0.00003 0.00001 -0.00023 -0.00002 -0.00006 65 7 C 1S -0.00001 0.00000 -0.00015 0.70178 0.70274 66 2S 0.00004 0.00025 -0.00042 0.03468 0.03583 67 2PX 0.00008 -0.00027 -0.00001 -0.00032 -0.00027 68 2PY 0.00000 -0.00016 -0.00014 -0.00022 0.00013 69 2PZ -0.00005 0.00017 0.00000 0.00053 0.00063 70 3S 0.00042 -0.00206 0.00097 -0.00805 -0.02102 71 3PX -0.00060 0.00105 -0.00072 -0.00015 0.00040 72 3PY -0.00007 0.00073 0.00052 0.00078 -0.00507 73 3PZ 0.00047 -0.00067 0.00075 -0.00103 -0.00366 74 4XX -0.00006 0.00013 0.00007 -0.00633 -0.00606 75 4YY -0.00011 0.00008 -0.00004 -0.00637 -0.00573 76 4ZZ -0.00004 0.00005 -0.00006 -0.00632 -0.00601 77 4XY 0.00001 0.00010 -0.00004 0.00007 -0.00005 78 4XZ 0.00003 -0.00007 -0.00015 -0.00017 -0.00015 79 4YZ -0.00002 -0.00007 -0.00001 0.00011 0.00003 80 8 H 1S 0.00005 0.00011 0.00006 -0.00022 -0.00011 81 2S 0.00011 0.00010 0.00034 0.00161 0.00052 82 9 C 1S 0.00000 -0.00001 -0.00015 0.70239 -0.70214 83 2S 0.00023 0.00010 -0.00042 0.03471 -0.03580 84 2PX -0.00028 0.00001 -0.00001 -0.00032 0.00027 85 2PY 0.00015 0.00004 0.00014 0.00022 0.00013 86 2PZ 0.00017 -0.00001 0.00000 0.00053 -0.00063 87 3S -0.00209 -0.00013 0.00097 -0.00806 0.02101 88 3PX 0.00117 -0.00030 -0.00072 -0.00015 -0.00040 89 3PY -0.00073 -0.00013 -0.00052 -0.00078 -0.00507 90 3PZ -0.00077 0.00028 0.00075 -0.00103 0.00366 91 4XX 0.00014 -0.00002 0.00007 -0.00634 0.00605 92 4YY 0.00011 -0.00009 -0.00004 -0.00637 0.00572 93 4ZZ 0.00006 -0.00003 -0.00006 -0.00633 0.00600 94 4XY -0.00009 -0.00003 0.00004 -0.00007 -0.00005 95 4XZ -0.00008 0.00001 -0.00015 -0.00017 0.00015 96 4YZ 0.00006 0.00004 0.00001 -0.00011 0.00003 97 10 H 1S 0.00010 0.00008 0.00006 -0.00022 0.00011 98 2S 0.00007 0.00013 0.00034 0.00161 -0.00052 99 11 H 1S 0.00002 0.00000 0.00001 -0.00010 0.00014 100 2S 0.00004 -0.00003 -0.00016 -0.00016 0.00019 101 12 H 1S 0.00000 0.00002 0.00001 -0.00010 -0.00014 102 2S -0.00004 0.00003 -0.00016 -0.00016 -0.00019 103 13 C 1S 0.00003 0.00000 -0.00002 -0.00007 0.00004 104 2S 0.00014 -0.00001 -0.00005 -0.00012 0.00011 105 2PX -0.00001 0.00001 0.00001 0.00014 -0.00013 106 2PY -0.00001 -0.00002 0.00004 0.00003 0.00001 107 2PZ -0.00002 0.00000 0.00002 0.00007 0.00000 108 3S -0.00099 0.00015 0.00014 0.00028 0.00031 109 3PX 0.00051 -0.00010 -0.00023 -0.00037 0.00039 110 3PY 0.00005 -0.00014 -0.00017 0.00004 -0.00019 111 3PZ -0.00012 -0.00001 0.00008 -0.00035 0.00053 112 4XX 0.00001 0.00000 0.00000 -0.00004 0.00002 113 4YY 0.00003 0.00001 -0.00003 -0.00006 0.00005 114 4ZZ 0.00003 0.00000 -0.00001 -0.00003 0.00003 115 4XY 0.00001 0.00001 0.00001 -0.00003 -0.00001 116 4XZ 0.00003 0.00000 -0.00002 0.00002 -0.00001 117 4YZ -0.00001 0.00000 -0.00001 0.00002 -0.00006 118 14 H 1S 0.00007 -0.00001 -0.00002 -0.00005 0.00005 119 2S -0.00003 0.00001 0.00006 -0.00037 0.00027 120 15 H 1S 0.00001 0.00001 0.00001 0.00000 -0.00004 121 2S -0.00010 0.00003 0.00008 0.00039 -0.00043 122 16 C 1S -0.00001 0.00003 -0.00002 -0.00007 -0.00004 123 2S -0.00005 0.00013 -0.00005 -0.00012 -0.00011 124 2PX 0.00001 -0.00001 0.00001 0.00014 0.00013 125 2PY 0.00001 0.00002 -0.00004 -0.00003 0.00001 126 2PZ 0.00001 -0.00002 0.00002 0.00007 0.00000 127 3S 0.00040 -0.00092 0.00014 0.00027 -0.00031 128 3PX -0.00023 0.00046 -0.00023 -0.00036 -0.00039 129 3PY 0.00015 -0.00001 0.00017 -0.00004 -0.00019 130 3PZ 0.00003 -0.00012 0.00008 -0.00035 -0.00053 131 4XX -0.00001 0.00000 0.00000 -0.00004 -0.00002 132 4YY 0.00000 0.00003 -0.00003 -0.00006 -0.00005 133 4ZZ 0.00000 0.00003 -0.00001 -0.00003 -0.00003 134 4XY -0.00001 -0.00001 -0.00001 0.00003 -0.00001 135 4XZ -0.00001 0.00003 -0.00002 0.00002 0.00001 136 4YZ 0.00000 0.00001 0.00001 -0.00002 -0.00006 137 17 H 1S -0.00003 0.00006 -0.00002 -0.00005 -0.00005 138 2S 0.00001 -0.00003 0.00006 -0.00037 -0.00027 139 18 H 1S 0.00000 0.00001 0.00001 0.00000 0.00004 140 2S 0.00006 -0.00009 0.00008 0.00039 0.00043 141 19 O 1S 0.98403 0.13103 -0.00008 -0.00004 0.00015 142 2S 0.02549 0.00345 -0.00008 0.00002 0.00046 143 2PX 0.00024 0.00003 0.00008 -0.00008 0.00005 144 2PY -0.00085 -0.00010 0.00000 -0.00003 -0.00004 145 2PZ -0.00009 0.00000 -0.00006 0.00007 -0.00001 146 3S 0.01293 0.00157 0.00171 0.00046 -0.00429 147 3PX 0.00039 -0.00005 -0.00059 0.00046 -0.00080 148 3PY -0.00037 -0.00015 0.00011 0.00060 0.00050 149 3PZ -0.00015 -0.00001 0.00043 -0.00024 0.00001 150 4XX -0.00812 -0.00106 -0.00019 -0.00020 0.00042 151 4YY -0.00819 -0.00113 -0.00051 -0.00005 0.00042 152 4ZZ -0.00812 -0.00106 -0.00007 -0.00008 0.00036 153 4XY -0.00001 0.00001 -0.00017 0.00008 -0.00015 154 4XZ 0.00003 0.00003 0.00017 0.00028 -0.00034 155 4YZ 0.00002 0.00000 0.00018 -0.00005 0.00012 156 20 O 1S -0.13102 0.98404 -0.00008 -0.00004 -0.00015 157 2S -0.00334 0.02551 -0.00008 0.00002 -0.00046 158 2PX -0.00004 0.00024 0.00008 -0.00008 -0.00005 159 2PY -0.00013 0.00085 0.00000 0.00003 -0.00004 160 2PZ 0.00003 -0.00009 -0.00006 0.00007 0.00001 161 3S -0.00187 0.01289 0.00171 0.00046 0.00429 162 3PX -0.00015 0.00036 -0.00059 0.00046 0.00080 163 3PY 0.00005 0.00039 -0.00011 -0.00060 0.00050 164 3PZ 0.00003 -0.00014 0.00043 -0.00024 -0.00001 165 4XX 0.00110 -0.00812 -0.00019 -0.00020 -0.00042 166 4YY 0.00106 -0.00820 -0.00051 -0.00005 -0.00042 167 4ZZ 0.00110 -0.00811 -0.00007 -0.00008 -0.00036 168 4XY -0.00001 0.00001 0.00017 -0.00008 -0.00015 169 4XZ 0.00002 0.00004 0.00017 0.00028 0.00034 170 4YZ 0.00001 -0.00001 -0.00018 0.00005 0.00012 171 21 C 1S 0.00001 0.00002 0.99308 0.00003 0.00000 172 2S 0.00017 0.00022 0.04856 -0.00063 0.00000 173 2PX 0.00011 0.00014 0.00075 0.00005 0.00000 174 2PY 0.00032 -0.00024 0.00000 0.00000 0.00012 175 2PZ -0.00011 -0.00014 -0.00055 -0.00008 0.00000 176 3S -0.00166 -0.00217 -0.01419 0.00283 0.00000 177 3PX -0.00035 -0.00046 -0.00099 0.00136 0.00000 178 3PY -0.00086 0.00066 0.00000 0.00000 0.00018 179 3PZ 0.00036 0.00047 0.00022 -0.00067 0.00000 180 4XX 0.00008 0.00011 -0.00869 0.00008 0.00000 181 4YY 0.00026 0.00034 -0.00878 -0.00001 0.00000 182 4ZZ 0.00007 0.00009 -0.00871 -0.00005 0.00000 183 4XY 0.00014 -0.00010 0.00000 0.00000 0.00000 184 4XZ -0.00007 -0.00009 0.00003 -0.00022 0.00000 185 4YZ -0.00014 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0.05765 0.00883 64 2S 0.04028 -0.00558 0.01117 0.20358 65 7 C 1S 0.05605 -0.05662 -0.34504 0.18665 66 2S -0.03588 0.25722 1.30582 0.03791 67 2PX -0.01884 -0.02501 -0.01402 0.04208 68 2PY 0.01716 -0.01910 -0.14029 0.03381 69 2PZ 0.00812 0.03039 -0.13184 0.03934 70 3S -0.64855 0.52996 4.33808 -5.01943 71 3PX -0.01727 0.40011 -0.28493 0.44217 72 3PY 0.09185 -0.17821 1.15225 -1.07779 73 3PZ -0.23035 -0.24691 1.00294 -1.78256 74 4XX 0.10922 -0.19400 -1.20336 0.34113 75 4YY 0.13111 -0.26226 -1.42584 0.53677 76 4ZZ 0.14575 -0.21248 -1.18807 0.43900 77 4XY 0.02043 -0.01016 -0.00032 0.01060 78 4XZ -0.02268 0.02916 0.00997 -0.00119 79 4YZ 0.02185 0.02519 0.05417 -0.02111 80 8 H 1S 0.00784 -0.07376 0.07174 0.02051 81 2S 0.02816 -0.28763 -0.00767 -0.23644 82 9 C 1S 0.05600 0.05678 0.34493 -0.18647 83 2S -0.03564 -0.25795 -1.30553 -0.03828 84 2PX -0.01869 0.02507 0.01398 -0.04214 85 2PY -0.01713 -0.01913 -0.14025 0.03369 86 2PZ 0.00813 -0.03029 0.13187 -0.03930 87 3S -0.64914 -0.53106 -4.33708 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0.53879 189 2S 0.31008 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.882678 0.527998 -0.040479 0.551352 0.368952 -0.050673 2 C 0.527998 5.034197 -0.023547 -0.040471 -0.050518 0.005937 3 C -0.040479 -0.023547 5.034165 0.528040 0.005937 -0.050518 4 C 0.551352 -0.040471 0.528040 4.882520 -0.050670 0.368948 5 H 0.368952 -0.050518 0.005937 -0.050670 0.612712 -0.007234 6 H -0.050673 0.005937 -0.050518 0.368948 -0.007234 0.612717 7 C -0.021716 0.159092 -0.012637 -0.036060 0.000657 0.000524 8 H 0.000171 -0.034840 0.002268 0.001385 -0.000176 0.000013 9 C -0.036091 -0.012647 0.159046 -0.021685 0.000524 0.000658 10 H 0.001387 0.002269 -0.034829 0.000166 0.000013 -0.000176 11 H 0.006847 0.000278 0.361983 -0.036894 -0.000140 -0.007365 12 H -0.036893 0.361979 0.000278 0.006847 -0.007365 -0.000140 13 C -0.029308 -0.038499 0.365922 -0.024936 -0.000131 0.005177 14 H 0.000771 0.002018 -0.039167 0.004048 0.000015 -0.000175 15 H 0.002364 0.002075 -0.033030 -0.006287 0.000005 -0.000024 16 C -0.024935 0.365884 -0.038509 -0.029299 0.005176 -0.000132 17 H 0.004050 -0.039158 0.002021 0.000771 -0.000175 0.000015 18 H -0.006291 -0.033024 0.002071 0.002367 -0.000024 0.000005 19 O 0.002958 -0.000168 -0.032953 0.003096 -0.000046 0.000094 20 O 0.003096 -0.032980 -0.000165 0.002950 0.000095 -0.000046 21 C -0.000107 0.000364 0.000365 -0.000110 -0.000235 -0.000234 22 H 0.000462 -0.000134 -0.000134 0.000461 -0.000005 -0.000005 23 H -0.000764 0.001404 0.001402 -0.000764 0.001128 0.001127 7 8 9 10 11 12 1 C -0.021716 0.000171 -0.036091 0.001387 0.006847 -0.036893 2 C 0.159092 -0.034840 -0.012647 0.002269 0.000278 0.361979 3 C -0.012637 0.002268 0.159046 -0.034829 0.361983 0.000278 4 C -0.036060 0.001385 -0.021685 0.000166 -0.036894 0.006847 5 H 0.000657 -0.000176 0.000524 0.000013 -0.000140 -0.007365 6 H 0.000524 0.000013 0.000658 -0.000176 -0.007365 -0.000140 7 C 4.932052 0.367983 0.471510 -0.040675 0.001636 -0.014495 8 H 0.367983 0.562666 -0.040669 -0.001618 -0.000062 -0.000547 9 C 0.471510 -0.040669 4.931965 0.367983 -0.014474 0.001639 10 H -0.040675 -0.001618 0.367983 0.562648 -0.000542 -0.000062 11 H 0.001636 -0.000062 -0.014474 -0.000542 0.607352 -0.000004 12 H -0.014495 -0.000547 0.001639 -0.000062 -0.000004 0.607345 13 C -0.012976 0.000141 -0.025122 -0.002552 -0.051175 0.005493 14 H 0.000641 -0.000587 -0.006432 0.008632 -0.001364 -0.000179 15 H 0.000493 0.000025 0.002909 -0.000344 -0.000898 -0.000119 16 C -0.025161 -0.002548 -0.012985 0.000143 0.005493 -0.051166 17 H -0.006427 0.008629 0.000641 -0.000586 -0.000179 -0.001366 18 H 0.002911 -0.000344 0.000493 0.000025 -0.000119 -0.000898 19 O -0.036305 0.002058 0.226604 -0.034806 0.001666 -0.000020 20 O 0.226589 -0.034810 -0.036306 0.002058 -0.000020 0.001670 21 C -0.053341 0.005552 -0.053337 0.005552 -0.000118 -0.000118 22 H 0.004159 0.000066 0.004157 0.000066 0.000001 0.000001 23 H 0.003748 -0.000345 0.003751 -0.000344 -0.000006 -0.000006 13 14 15 16 17 18 1 C -0.029308 0.000771 0.002364 -0.024935 0.004050 -0.006291 2 C -0.038499 0.002018 0.002075 0.365884 -0.039158 -0.033024 3 C 0.365922 -0.039167 -0.033030 -0.038509 0.002021 0.002071 4 C -0.024936 0.004048 -0.006287 -0.029299 0.000771 0.002367 5 H -0.000131 0.000015 0.000005 0.005176 -0.000175 -0.000024 6 H 0.005177 -0.000175 -0.000024 -0.000132 0.000015 0.000005 7 C -0.012976 0.000641 0.000493 -0.025161 -0.006427 0.002911 8 H 0.000141 -0.000587 0.000025 -0.002548 0.008629 -0.000344 9 C -0.025122 -0.006432 0.002909 -0.012985 0.000641 0.000493 10 H -0.002552 0.008632 -0.000344 0.000143 -0.000586 0.000025 11 H -0.051175 -0.001364 -0.000898 0.005493 -0.000179 -0.000119 12 H 0.005493 -0.000179 -0.000119 -0.051166 -0.001366 -0.000898 13 C 5.086036 0.359015 0.363291 0.334344 -0.030680 -0.035436 14 H 0.359015 0.627288 -0.042687 -0.030677 -0.012257 0.004906 15 H 0.363291 -0.042687 0.608941 -0.035440 0.004904 -0.011028 16 C 0.334344 -0.030677 -0.035440 5.086093 0.359018 0.363283 17 H -0.030680 -0.012257 0.004904 0.359018 0.627265 -0.042680 18 H -0.035436 0.004906 -0.011028 0.363283 -0.042680 0.608933 19 O 0.000864 0.000187 -0.000042 0.000257 -0.000005 -0.000001 20 O 0.000257 -0.000005 -0.000001 0.000866 0.000187 -0.000042 21 C -0.000034 -0.000011 0.000001 -0.000034 -0.000011 0.000001 22 H 0.000005 0.000000 0.000000 0.000005 0.000000 0.000000 23 H -0.000039 -0.000003 0.000002 -0.000039 -0.000003 0.000002 19 20 21 22 23 1 C 0.002958 0.003096 -0.000107 0.000462 -0.000764 2 C -0.000168 -0.032980 0.000364 -0.000134 0.001404 3 C -0.032953 -0.000165 0.000365 -0.000134 0.001402 4 C 0.003096 0.002950 -0.000110 0.000461 -0.000764 5 H -0.000046 0.000095 -0.000235 -0.000005 0.001128 6 H 0.000094 -0.000046 -0.000234 -0.000005 0.001127 7 C -0.036305 0.226589 -0.053341 0.004159 0.003748 8 H 0.002058 -0.034810 0.005552 0.000066 -0.000345 9 C 0.226604 -0.036306 -0.053337 0.004157 0.003751 10 H -0.034806 0.002058 0.005552 0.000066 -0.000344 11 H 0.001666 -0.000020 -0.000118 0.000001 -0.000006 12 H -0.000020 0.001670 -0.000118 0.000001 -0.000006 13 C 0.000864 0.000257 -0.000034 0.000005 -0.000039 14 H 0.000187 -0.000005 -0.000011 0.000000 -0.000003 15 H -0.000042 -0.000001 0.000001 0.000000 0.000002 16 C 0.000257 0.000866 -0.000034 0.000005 -0.000039 17 H -0.000005 0.000187 -0.000011 0.000000 -0.000003 18 H -0.000001 -0.000042 0.000001 0.000000 0.000002 19 O 8.234567 -0.040872 0.250630 -0.037543 -0.044658 20 O -0.040872 8.234615 0.250646 -0.037545 -0.044659 21 C 0.250630 0.250646 4.669261 0.355660 0.361532 22 H -0.037543 -0.037545 0.355660 0.620087 -0.059680 23 H -0.044658 -0.044659 0.361532 -0.059680 0.626084 Mulliken charges: 1 1 C -0.105829 2 C -0.157508 3 C -0.157531 4 C -0.105778 5 H 0.121505 6 H 0.121508 7 C 0.087800 8 H 0.165587 9 C 0.087869 10 H 0.165592 11 H 0.128102 12 H 0.128123 13 C -0.269656 14 H 0.126024 15 H 0.144887 16 C -0.269637 17 H 0.126027 18 H 0.144889 19 O -0.495563 20 O -0.495581 21 C 0.208127 22 H 0.149913 23 H 0.151129 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015676 2 C -0.029385 3 C -0.029429 4 C 0.015730 7 C 0.253387 9 C 0.253461 13 C 0.001256 16 C 0.001279 19 O -0.495563 20 O -0.495581 21 C 0.509170 APT charges: 1 1 C -0.497448 2 C -0.482168 3 C -0.482241 4 C -0.497367 5 H 0.489212 6 H 0.489246 7 C -0.353746 8 H 0.483237 9 C -0.353770 10 H 0.483198 11 H 0.466599 12 H 0.466497 13 C -0.945871 14 H 0.407701 15 H 0.558196 16 C -0.945889 17 H 0.407782 18 H 0.558137 19 O -0.332954 20 O -0.333023 21 C -0.524154 22 H 0.634374 23 H 0.304454 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.008236 2 C -0.015671 3 C -0.015642 4 C -0.008120 7 C 0.129490 9 C 0.129428 13 C 0.020026 16 C 0.020029 19 O -0.332954 20 O -0.333023 21 C 0.414674 Electronic spatial extent (au): = 1410.9241 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4379 Y= -0.0001 Z= -0.6645 Tot= 0.7958 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.6248 YY= -66.2821 ZZ= -62.7802 XY= -0.0006 XZ= -3.8737 YZ= 0.0013 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0624 YY= -1.7197 ZZ= 1.7821 XY= -0.0006 XZ= -3.8737 YZ= 0.0013 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -26.3736 YYY= -0.0007 ZZZ= -3.1486 XYY= 4.3883 XXY= 0.0036 XXZ= 2.3018 XZZ= -9.8005 YZZ= 0.0016 YYZ= -2.9591 XYZ= -0.0025 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -947.7167 YYYY= -455.1811 ZZZZ= -374.2150 XXXY= -0.0118 XXXZ= -9.5901 YYYX= 0.0068 YYYZ= 0.0037 ZZZX= -10.5891 ZZZY= 0.0004 XXYY= -266.3831 XXZZ= -239.5946 YYZZ= -133.3029 XXYZ= 0.0002 YYXZ= -2.6220 ZZXY= 0.0001 N-N= 6.585982368758D+02 E-N=-2.482265423689D+03 KE= 4.957889730695D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.163914 29.027134 2 O -19.163900 29.027145 3 O -10.286461 15.889739 4 O -10.242684 15.882574 5 O -10.242148 15.893709 6 O -10.187133 15.882989 7 O -10.187126 15.888014 8 O -10.186834 15.885223 9 O -10.186669 15.891344 10 O -10.168968 15.876890 11 O -10.168459 15.886272 12 O -1.082300 2.281200 13 O -0.993390 2.765549 14 O -0.837180 1.387764 15 O -0.757760 1.701600 16 O -0.738129 1.479146 17 O -0.733934 1.508607 18 O -0.638593 1.878888 19 O -0.608259 1.657981 20 O -0.605051 1.474703 21 O -0.588934 1.404268 22 O -0.528064 1.220414 23 O -0.500990 1.094777 24 O -0.491875 1.131433 25 O -0.473668 1.379814 26 O -0.455840 1.073745 27 O -0.443117 1.579163 28 O -0.425374 1.499305 29 O -0.410449 1.463072 30 O -0.399137 1.225072 31 O -0.392704 1.412386 32 O -0.383716 1.619462 33 O -0.360427 1.477999 34 O -0.355797 1.406808 35 O -0.342292 2.176080 36 O -0.331821 1.831882 37 O -0.323121 1.599339 38 O -0.319420 1.390250 39 O -0.273363 1.543104 40 O -0.198834 1.476978 41 O -0.186862 1.722665 42 V 0.005906 1.530587 43 V 0.019107 1.559313 44 V 0.078062 0.905469 45 V 0.101101 1.301689 46 V 0.106972 1.766003 47 V 0.113309 0.959992 48 V 0.129694 1.412776 49 V 0.136529 1.020815 50 V 0.141420 1.650596 51 V 0.145591 1.326998 52 V 0.165783 1.506819 53 V 0.171154 1.265916 54 V 0.177464 2.081991 55 V 0.186043 1.325595 56 V 0.193995 1.257359 57 V 0.201048 1.189944 58 V 0.204917 1.857425 59 V 0.242649 1.294888 60 V 0.243553 1.344176 61 V 0.246194 1.479914 62 V 0.309014 1.659768 63 V 0.313271 1.479151 64 V 0.327750 1.969853 65 V 0.360818 2.360720 66 V 0.434740 1.985521 67 V 0.467526 1.773572 68 V 0.477486 1.914329 69 V 0.497647 1.773043 70 V 0.506206 2.037197 71 V 0.524940 2.185368 72 V 0.535785 2.539154 73 V 0.537507 1.838542 74 V 0.567303 1.920600 75 V 0.568554 2.043393 76 V 0.577411 1.970469 77 V 0.583384 2.334126 78 V 0.604433 2.045925 79 V 0.641468 2.022114 80 V 0.652259 2.614528 81 V 0.659463 2.489528 82 V 0.688223 2.482732 83 V 0.702203 2.264457 84 V 0.726606 2.406894 85 V 0.744887 2.523252 86 V 0.774367 2.631258 87 V 0.775894 2.353778 88 V 0.801060 2.693010 89 V 0.816250 2.476585 90 V 0.837221 2.554381 91 V 0.837931 2.585381 92 V 0.848573 2.554812 93 V 0.848782 2.770563 94 V 0.863252 2.746079 95 V 0.864885 2.527285 96 V 0.880505 2.371710 97 V 0.884236 2.798187 98 V 0.892379 2.699406 99 V 0.893265 2.452036 100 V 0.907806 2.747430 101 V 0.938227 2.572276 102 V 0.944827 2.524376 103 V 0.954402 2.755063 104 V 0.962564 2.530257 105 V 0.982515 2.441446 106 V 1.029850 2.690011 107 V 1.064500 2.450782 108 V 1.086243 2.994149 109 V 1.122031 2.877257 110 V 1.144932 2.503223 111 V 1.147212 2.553894 112 V 1.196588 2.585845 113 V 1.224637 2.451498 114 V 1.231738 2.877269 115 V 1.245491 2.478027 116 V 1.297414 2.511372 117 V 1.344876 2.607416 118 V 1.374640 3.124168 119 V 1.431247 2.578123 120 V 1.440092 2.656682 121 V 1.463612 2.576134 122 V 1.476290 2.705413 123 V 1.480424 2.654413 124 V 1.543884 2.793767 125 V 1.580728 2.915795 126 V 1.633075 2.802564 127 V 1.652827 2.866690 128 V 1.657375 2.802478 129 V 1.710513 2.860730 130 V 1.726725 2.975191 131 V 1.756297 2.871161 132 V 1.763787 3.101083 133 V 1.787073 3.000090 134 V 1.854175 3.079493 135 V 1.867194 3.244096 136 V 1.890503 3.359368 137 V 1.904226 3.244800 138 V 1.937022 3.850704 139 V 1.971080 3.351375 140 V 1.985187 3.390037 141 V 1.994295 3.626847 142 V 2.016992 3.348411 143 V 2.027809 3.710635 144 V 2.029058 3.573601 145 V 2.070527 3.515238 146 V 2.094922 3.415743 147 V 2.120246 3.509930 148 V 2.152100 3.660116 149 V 2.172349 3.668577 150 V 2.198736 3.524810 151 V 2.241603 3.550207 152 V 2.248870 3.642914 153 V 2.288150 3.666932 154 V 2.297455 3.636180 155 V 2.319302 3.622360 156 V 2.328078 3.671506 157 V 2.367142 3.733018 158 V 2.406997 3.698369 159 V 2.410561 3.830601 160 V 2.447947 3.862773 161 V 2.458512 3.838622 162 V 2.462191 3.861091 163 V 2.515013 3.921324 164 V 2.548389 4.010331 165 V 2.594696 4.321069 166 V 2.632908 4.380401 167 V 2.658533 4.255603 168 V 2.685518 4.264811 169 V 2.695442 4.394472 170 V 2.700870 4.328734 171 V 2.735167 4.248735 172 V 2.755508 4.280717 173 V 2.839751 4.447376 174 V 2.853360 4.627060 175 V 2.869585 4.634593 176 V 2.939317 4.756077 177 V 3.125326 4.954550 178 V 3.133013 4.821255 179 V 4.015989 10.859632 180 V 4.118478 10.602775 181 V 4.151362 10.153190 182 V 4.247213 10.260364 183 V 4.287163 10.375006 184 V 4.389978 10.568903 185 V 4.421276 10.507525 186 V 4.464726 10.424673 187 V 4.521887 10.546710 188 V 4.645686 10.712762 189 V 4.892628 11.636255 Total kinetic energy from orbitals= 4.957889730695D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 158.808 0.013 173.597 16.427 -0.006 165.689 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 -0.004981320 -0.015239611 0.013685615 2 6 0.011013600 -0.001644171 -0.018251990 3 6 0.011004950 0.001656651 -0.018238259 4 6 -0.004973529 0.015238916 0.013689809 5 1 0.001480449 0.000388717 -0.000140869 6 1 0.001478297 -0.000388976 -0.000142969 7 6 0.004292397 0.014589664 0.020482224 8 1 0.000362000 -0.003914805 -0.011764475 9 6 0.004300608 -0.014615207 0.020464869 10 1 0.000370261 0.003919850 -0.011766451 11 1 -0.001637814 -0.000149077 0.003602884 12 1 -0.001650464 0.000149960 0.003611455 13 6 -0.014042500 -0.008918177 -0.000110204 14 1 0.000761997 -0.000227328 0.004954544 15 1 0.005671697 0.002516961 -0.003749381 16 6 -0.014048100 0.008924912 -0.000095728 17 1 0.000765387 0.000222534 0.004953632 18 1 0.005671741 -0.002516718 -0.003752888 19 8 0.003983348 0.018077894 -0.000468597 20 8 0.003994515 -0.018077313 -0.000473547 21 6 -0.022879736 0.000007343 -0.021293814 22 1 0.000564492 -0.000001618 0.007631232 23 1 0.008497724 -0.000000400 -0.002827093 ------------------------------------------------------------------- Cartesian Forces: Max 0.022879736 RMS 0.009293022 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015484054 RMS 0.003590288 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 --- -0.04160 0.00021 0.00190 0.00241 0.00411 Eigenvalues --- 0.01344 0.01408 0.01498 0.01582 0.02299 Eigenvalues --- 0.02372 0.02529 0.02905 0.03345 0.03486 Eigenvalues --- 0.03606 0.04080 0.04375 0.04644 0.05190 Eigenvalues --- 0.05195 0.05538 0.07205 0.07278 0.07504 Eigenvalues --- 0.07651 0.07883 0.08526 0.09268 0.09516 Eigenvalues --- 0.09586 0.10108 0.10658 0.10979 0.11818 Eigenvalues --- 0.11897 0.12700 0.14578 0.18652 0.19122 Eigenvalues --- 0.23561 0.25505 0.25894 0.26151 0.28653 Eigenvalues --- 0.29815 0.29993 0.30413 0.31514 0.31909 Eigenvalues --- 0.32175 0.32741 0.33970 0.35270 0.35272 Eigenvalues --- 0.35974 0.36063 0.37418 0.38793 0.39130 Eigenvalues --- 0.41545 0.41726 0.43884 Eigenvectors required to have negative eigenvalues: R4 R8 D60 D58 D63 1 -0.55190 -0.55183 0.18634 -0.18632 0.14236 D67 R13 D3 D33 D6 1 -0.14234 0.13196 0.12186 -0.12184 0.12041 RFO step: Lambda0=4.211281807D-03 Lambda=-1.19680175D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.745 Iteration 1 RMS(Cart)= 0.03930513 RMS(Int)= 0.00049646 Iteration 2 RMS(Cart)= 0.00048854 RMS(Int)= 0.00016072 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00016072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62362 0.01190 0.00000 -0.00453 -0.00467 2.61895 R2 2.66063 -0.01156 0.00000 0.00281 0.00252 2.66315 R3 2.05226 0.00072 0.00000 0.00192 0.00192 2.05419 R4 4.04759 0.00084 0.00000 0.18364 0.18377 4.23136 R5 2.05835 -0.00042 0.00000 -0.00075 -0.00075 2.05759 R6 2.85368 0.00361 0.00000 0.00564 0.00559 2.85928 R7 2.62358 0.01190 0.00000 -0.00452 -0.00466 2.61892 R8 4.04844 0.00084 0.00000 0.18353 0.18365 4.23209 R9 2.05835 -0.00042 0.00000 -0.00075 -0.00075 2.05759 R10 2.85367 0.00361 0.00000 0.00564 0.00559 2.85927 R11 2.05227 0.00072 0.00000 0.00192 0.00192 2.05419 R12 2.02814 0.00529 0.00000 0.00886 0.00886 2.03700 R13 2.64444 0.00245 0.00000 -0.02297 -0.02281 2.62162 R14 2.66728 -0.00892 0.00000 -0.03076 -0.03085 2.63643 R15 2.02813 0.00529 0.00000 0.00886 0.00886 2.03699 R16 2.66723 -0.00894 0.00000 -0.03078 -0.03086 2.63637 R17 2.08946 -0.00451 0.00000 -0.01017 -0.01017 2.07929 R18 2.10003 -0.00712 0.00000 -0.01745 -0.01745 2.08258 R19 2.91501 0.00339 0.00000 0.01879 0.01867 2.93368 R20 2.08945 -0.00451 0.00000 -0.01017 -0.01017 2.07928 R21 2.10003 -0.00712 0.00000 -0.01746 -0.01746 2.08258 R22 2.74592 -0.01548 0.00000 -0.04370 -0.04350 2.70241 R23 2.74589 -0.01548 0.00000 -0.04371 -0.04351 2.70239 R24 2.07332 -0.00177 0.00000 0.00231 0.00231 2.07563 R25 2.07465 -0.00408 0.00000 -0.00195 -0.00195 2.07270 A1 2.06023 -0.00030 0.00000 0.00496 0.00480 2.06503 A2 2.10991 -0.00011 0.00000 -0.00751 -0.00759 2.10233 A3 2.09697 0.00015 0.00000 -0.00216 -0.00228 2.09469 A4 1.70237 0.00252 0.00000 0.00320 0.00321 1.70557 A5 2.09653 -0.00076 0.00000 -0.00753 -0.00767 2.08886 A6 2.09448 0.00006 0.00000 0.00584 0.00599 2.10047 A7 1.71221 0.00002 0.00000 0.00310 0.00329 1.71550 A8 1.66237 0.00102 0.00000 -0.01266 -0.01282 1.64955 A9 2.01602 -0.00078 0.00000 0.00429 0.00428 2.02030 A10 1.70212 0.00253 0.00000 0.00324 0.00325 1.70537 A11 2.09653 -0.00076 0.00000 -0.00753 -0.00767 2.08886 A12 2.09456 0.00006 0.00000 0.00583 0.00598 2.10054 A13 1.71252 0.00001 0.00000 0.00302 0.00320 1.71572 A14 1.66218 0.00102 0.00000 -0.01263 -0.01280 1.64938 A15 2.01599 -0.00078 0.00000 0.00430 0.00429 2.02028 A16 2.06027 -0.00029 0.00000 0.00496 0.00480 2.06507 A17 2.09695 0.00015 0.00000 -0.00215 -0.00227 2.09468 A18 2.10991 -0.00012 0.00000 -0.00751 -0.00760 2.10231 A19 1.53330 0.00225 0.00000 0.00130 0.00047 1.53376 A20 1.88256 -0.00061 0.00000 -0.00882 -0.00861 1.87395 A21 1.77886 0.00558 0.00000 0.01672 0.01664 1.79550 A22 2.29947 -0.00319 0.00000 -0.03813 -0.03821 2.26126 A23 1.94732 0.00302 0.00000 0.03835 0.03848 1.98580 A24 1.90618 -0.00306 0.00000 -0.00136 -0.00144 1.90474 A25 1.88251 -0.00062 0.00000 -0.00886 -0.00865 1.87386 A26 1.53293 0.00226 0.00000 0.00138 0.00055 1.53348 A27 1.77892 0.00558 0.00000 0.01672 0.01664 1.79555 A28 2.29960 -0.00319 0.00000 -0.03816 -0.03824 2.26136 A29 1.90621 -0.00306 0.00000 -0.00135 -0.00144 1.90477 A30 1.94738 0.00302 0.00000 0.03835 0.03847 1.98585 A31 1.93893 -0.00149 0.00000 -0.00834 -0.00827 1.93066 A32 1.87875 0.00169 0.00000 0.00320 0.00325 1.88200 A33 1.96891 -0.00151 0.00000 -0.00032 -0.00052 1.96839 A34 1.83854 -0.00054 0.00000 -0.00058 -0.00061 1.83794 A35 1.92712 0.00171 0.00000 0.00919 0.00917 1.93630 A36 1.90605 0.00023 0.00000 -0.00330 -0.00316 1.90289 A37 1.96889 -0.00151 0.00000 -0.00031 -0.00051 1.96838 A38 1.93896 -0.00148 0.00000 -0.00835 -0.00828 1.93068 A39 1.87872 0.00169 0.00000 0.00319 0.00325 1.88197 A40 1.92713 0.00171 0.00000 0.00917 0.00916 1.93629 A41 1.90605 0.00023 0.00000 -0.00330 -0.00316 1.90289 A42 1.83855 -0.00054 0.00000 -0.00057 -0.00060 1.83795 A43 1.86978 0.00120 0.00000 -0.00281 -0.00282 1.86696 A44 1.86977 0.00119 0.00000 -0.00281 -0.00282 1.86696 A45 1.85873 0.00363 0.00000 0.01216 0.01206 1.87080 A46 1.88611 0.00076 0.00000 0.01880 0.01841 1.90452 A47 1.89740 0.00171 0.00000 0.01535 0.01504 1.91244 A48 1.88611 0.00076 0.00000 0.01880 0.01841 1.90452 A49 1.89743 0.00171 0.00000 0.01535 0.01504 1.91247 A50 2.03079 -0.00764 0.00000 -0.07381 -0.07373 1.95706 D1 -1.13636 0.00079 0.00000 -0.00655 -0.00635 -1.14271 D2 -2.95071 -0.00061 0.00000 -0.01015 -0.01010 -2.96081 D3 0.61840 0.00355 0.00000 -0.01811 -0.01808 0.60032 D4 1.81385 -0.00074 0.00000 -0.03449 -0.03433 1.77951 D5 -0.00049 -0.00214 0.00000 -0.03809 -0.03809 -0.03858 D6 -2.71458 0.00202 0.00000 -0.04605 -0.04607 -2.76064 D7 -0.00004 0.00000 0.00000 0.00002 0.00002 -0.00002 D8 2.95170 -0.00155 0.00000 -0.02833 -0.02845 2.92324 D9 -2.95172 0.00155 0.00000 0.02836 0.02849 -2.92324 D10 0.00001 0.00000 0.00000 0.00001 0.00001 0.00003 D11 -2.95444 -0.00331 0.00000 -0.04672 -0.04666 -3.00111 D12 0.99921 -0.00063 0.00000 -0.00379 -0.00369 0.99552 D13 -1.00665 0.00050 0.00000 -0.00648 -0.00624 -1.01289 D14 -0.82485 -0.00347 0.00000 -0.05298 -0.05302 -0.87787 D15 3.12880 -0.00079 0.00000 -0.01006 -0.01004 3.11876 D16 1.12295 0.00034 0.00000 -0.01274 -0.01260 1.11035 D17 1.21261 -0.00406 0.00000 -0.05064 -0.05071 1.16190 D18 -1.11693 -0.00138 0.00000 -0.00772 -0.00773 -1.12466 D19 -3.12278 -0.00025 0.00000 -0.01041 -0.01029 -3.13307 D20 -0.58859 -0.00301 0.00000 0.01883 0.01875 -0.56984 D21 -2.76326 -0.00298 0.00000 0.01340 0.01344 -2.74982 D22 1.51541 -0.00251 0.00000 0.01668 0.01668 1.53209 D23 1.18883 0.00058 0.00000 0.01613 0.01593 1.20476 D24 -0.98584 0.00062 0.00000 0.01071 0.01062 -0.97522 D25 -2.99036 0.00108 0.00000 0.01398 0.01386 -2.97650 D26 2.96164 0.00097 0.00000 0.01404 0.01392 2.97556 D27 0.78696 0.00100 0.00000 0.00861 0.00861 0.79558 D28 -1.21755 0.00147 0.00000 0.01189 0.01185 -1.20570 D29 1.13622 -0.00078 0.00000 0.00658 0.00638 1.14259 D30 -1.81404 0.00074 0.00000 0.03452 0.03436 -1.77968 D31 2.95077 0.00060 0.00000 0.01010 0.01005 2.96083 D32 0.00052 0.00213 0.00000 0.03804 0.03804 0.03856 D33 -0.61820 -0.00355 0.00000 0.01809 0.01806 -0.60014 D34 2.71473 -0.00202 0.00000 0.04603 0.04604 2.76077 D35 -0.99948 0.00063 0.00000 0.00380 0.00369 -0.99579 D36 2.95419 0.00331 0.00000 0.04672 0.04667 3.00086 D37 1.00640 -0.00050 0.00000 0.00648 0.00624 1.01265 D38 -3.12909 0.00079 0.00000 0.01008 0.01006 -3.11903 D39 0.82458 0.00347 0.00000 0.05299 0.05304 0.87762 D40 -1.12321 -0.00034 0.00000 0.01276 0.01261 -1.11060 D41 1.11665 0.00138 0.00000 0.00774 0.00775 1.12440 D42 -1.21286 0.00406 0.00000 0.05066 0.05072 -1.16214 D43 3.12254 0.00025 0.00000 0.01042 0.01030 3.13284 D44 2.76277 0.00298 0.00000 -0.01339 -0.01343 2.74935 D45 -1.51590 0.00251 0.00000 -0.01667 -0.01667 -1.53258 D46 0.58812 0.00301 0.00000 -0.01883 -0.01875 0.56937 D47 0.98574 -0.00062 0.00000 -0.01075 -0.01067 0.97507 D48 2.99025 -0.00109 0.00000 -0.01403 -0.01391 2.97633 D49 -1.18891 -0.00059 0.00000 -0.01619 -0.01599 -1.20490 D50 -0.78732 -0.00100 0.00000 -0.00858 -0.00858 -0.79589 D51 1.21719 -0.00147 0.00000 -0.01185 -0.01182 1.20537 D52 -2.96197 -0.00097 0.00000 -0.01402 -0.01390 -2.97586 D53 0.00017 0.00000 0.00000 -0.00001 -0.00001 0.00016 D54 1.80751 0.00091 0.00000 -0.02769 -0.02736 1.78015 D55 -1.91989 -0.00472 0.00000 -0.01442 -0.01437 -1.93426 D56 -1.80768 -0.00091 0.00000 0.02776 0.02743 -1.78025 D57 -0.00034 0.00000 0.00000 0.00008 0.00008 -0.00027 D58 2.55544 -0.00564 0.00000 0.01335 0.01307 2.56851 D59 1.92018 0.00473 0.00000 0.01442 0.01437 1.93455 D60 -2.55567 0.00564 0.00000 -0.01326 -0.01298 -2.56865 D61 0.00012 0.00000 0.00000 0.00001 0.00001 0.00013 D62 1.89180 0.00060 0.00000 0.01094 0.01102 1.90282 D63 -2.77831 0.00602 0.00000 0.02788 0.02797 -2.75034 D64 -0.09661 -0.00019 0.00000 0.01346 0.01337 -0.08325 D65 -1.89196 -0.00059 0.00000 -0.01091 -0.01099 -1.90295 D66 0.09642 0.00019 0.00000 -0.01348 -0.01338 0.08305 D67 2.77851 -0.00602 0.00000 -0.02794 -0.02803 2.75048 D68 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D69 2.18141 -0.00176 0.00000 -0.00414 -0.00421 2.17720 D70 -2.08801 -0.00132 0.00000 -0.00157 -0.00161 -2.08962 D71 -2.18081 0.00176 0.00000 0.00413 0.00420 -2.17661 D72 0.00031 0.00000 0.00000 -0.00001 -0.00001 0.00030 D73 2.01409 0.00044 0.00000 0.00255 0.00259 2.01667 D74 2.08861 0.00132 0.00000 0.00157 0.00161 2.09022 D75 -2.01345 -0.00044 0.00000 -0.00257 -0.00260 -2.01605 D76 0.00033 0.00000 0.00000 -0.00001 -0.00001 0.00032 D77 -0.15264 -0.00084 0.00000 0.02008 0.02009 -0.13255 D78 -2.17549 -0.00393 0.00000 -0.01704 -0.01731 -2.19280 D79 1.88898 0.00396 0.00000 0.05225 0.05247 1.94145 D80 0.15271 0.00084 0.00000 -0.02008 -0.02009 0.13263 D81 2.17556 0.00393 0.00000 0.01704 0.01731 2.19287 D82 -1.88890 -0.00396 0.00000 -0.05224 -0.05246 -1.94136 Item Value Threshold Converged? Maximum Force 0.015484 0.000450 NO RMS Force 0.003590 0.000300 NO Maximum Displacement 0.190930 0.001800 NO RMS Displacement 0.039261 0.001200 NO Predicted change in Energy=-4.007377D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.656605 0.704232 1.485838 2 6 0 -1.031975 1.362015 0.325189 3 6 0 -1.032599 -1.362122 0.324554 4 6 0 -0.656921 -0.705044 1.485487 5 1 0 -0.179645 1.247719 2.297482 6 1 0 -0.180221 -1.249138 2.296880 7 6 0 0.672482 0.693805 -0.964020 8 1 0 0.320117 1.380511 -1.716491 9 6 0 0.672445 -0.693499 -0.964333 10 1 0 0.319875 -1.379928 -1.716953 11 1 0 -0.881256 -2.437091 0.240341 12 1 0 -0.880142 2.436953 0.241470 13 6 0 -2.098573 -0.775819 -0.575056 14 1 0 -2.001214 -1.168754 -1.598195 15 1 0 -3.077074 -1.135102 -0.217329 16 6 0 -2.098365 0.776618 -0.574526 17 1 0 -2.001209 1.170220 -1.597424 18 1 0 -3.076654 1.135921 -0.216240 19 8 0 1.789258 -1.151005 -0.264514 20 8 0 1.789443 1.150902 -0.264113 21 6 0 2.441761 -0.000189 0.278553 22 1 0 3.493604 -0.000218 -0.037766 23 1 0 2.338659 -0.000388 1.370525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385888 0.000000 3 C 2.399952 2.724137 0.000000 4 C 1.409276 2.399935 1.385875 0.000000 5 H 1.087030 2.151620 3.381012 2.168043 0.000000 6 H 2.168038 3.381001 2.151599 1.087032 2.496857 7 C 2.787182 2.239138 2.965563 3.118361 3.416187 8 H 3.415589 2.448868 3.676648 3.944212 4.047144 9 C 3.118231 2.965309 2.239523 2.787287 3.890221 10 H 3.943996 3.676424 2.448929 3.415439 4.823871 11 H 3.386686 3.803041 1.088832 2.144924 4.278073 12 H 2.144934 1.088831 3.803040 3.386672 2.476319 13 C 2.918409 2.553117 1.513060 2.515792 4.003557 14 H 3.850625 3.323195 2.161614 3.395770 4.932926 15 H 3.484623 3.272972 2.127218 2.990263 4.516326 16 C 2.515752 1.513065 2.553118 2.918345 3.485951 17 H 3.395822 2.161629 3.323396 3.850723 4.300511 18 H 2.989993 2.127199 3.272742 3.484269 3.837181 19 O 3.533820 3.823922 2.890407 3.040589 4.024212 20 O 3.040558 2.890025 3.824362 3.534166 3.232405 21 C 3.399061 3.731571 3.732045 3.399315 3.536257 22 H 4.476813 4.740072 4.740525 4.477046 4.528078 23 H 3.079187 3.782862 3.783352 3.079489 2.959539 6 7 8 9 10 6 H 0.000000 7 C 3.890449 0.000000 8 H 4.824162 1.077933 0.000000 9 C 3.416326 1.387304 2.234143 0.000000 10 H 4.046981 2.234191 2.760438 1.077927 0.000000 11 H 2.476294 3.696903 4.454949 2.627801 2.528104 12 H 4.278068 2.627244 2.527905 3.696514 4.454665 13 C 3.485989 3.160670 3.435505 2.799438 2.741854 14 H 4.300475 3.319632 3.449830 2.788566 2.333699 15 H 3.837448 4.238115 4.485165 3.848626 3.721300 16 C 4.003490 2.799314 2.741865 3.160788 3.435653 17 H 4.933041 2.788691 2.333871 3.320042 3.450358 18 H 4.515927 3.848463 3.721375 4.238180 4.485314 19 O 3.232525 2.267117 3.267290 1.395110 2.078719 20 O 4.024730 1.395138 2.078712 2.267115 3.267335 21 C 3.536709 2.270675 3.223028 2.270666 3.223062 22 H 4.528506 3.049318 3.846498 3.049280 3.846535 23 H 2.960113 2.950957 3.938408 2.950972 3.938418 11 12 13 14 15 11 H 0.000000 12 H 4.874044 0.000000 13 C 2.215075 3.531741 0.000000 14 H 2.498640 4.200273 1.100314 0.000000 15 H 2.593503 4.218599 1.102052 1.750828 0.000000 16 C 3.531754 2.215091 1.552437 2.200411 2.177185 17 H 4.200520 2.498586 2.200406 2.338974 2.894246 18 H 4.218371 2.593616 2.177187 2.894460 2.271023 19 O 3.006749 4.500573 3.918218 4.018296 4.866587 20 O 4.501200 3.006031 4.350358 4.640007 5.376895 21 C 4.120970 4.120203 4.684537 4.962637 5.656100 22 H 5.015485 5.014721 5.671216 5.830390 6.670384 23 H 4.193171 4.192383 4.906690 5.386360 5.756650 16 17 18 19 20 16 C 0.000000 17 H 1.100310 0.000000 18 H 1.102051 1.750836 0.000000 19 O 4.350339 4.640300 5.376752 0.000000 20 O 3.918099 4.018350 4.866355 2.301908 0.000000 21 C 4.684434 4.962775 5.655835 1.430056 1.430041 22 H 5.671129 5.830560 6.670154 2.068942 2.068931 23 H 4.906541 5.386418 5.756269 2.073430 2.073438 21 22 23 21 C 0.000000 22 H 1.098377 0.000000 23 H 1.096828 1.821313 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.700174 -0.704297 1.465710 2 6 0 1.042052 -1.362012 0.294722 3 6 0 1.042607 1.362124 0.294209 4 6 0 0.700454 0.704980 1.465423 5 1 0 0.246742 -1.247834 2.290696 6 1 0 0.247255 1.249023 2.290206 7 6 0 -0.698758 -0.693771 -0.944945 8 1 0 -0.368147 -1.380431 -1.707266 9 6 0 -0.698756 0.693533 -0.945189 10 1 0 -0.367969 1.380007 -1.707593 11 1 0 0.888886 2.437094 0.214435 12 1 0 0.887896 -2.436949 0.215344 13 6 0 2.082302 0.775889 -0.635690 14 1 0 1.955578 1.168874 -1.655589 15 1 0 3.070672 1.135173 -0.306207 16 6 0 2.082138 -0.776548 -0.635233 17 1 0 1.955638 -1.170101 -1.654938 18 1 0 3.070325 -1.135850 -0.305223 19 8 0 -1.795008 1.150981 -0.213545 20 8 0 -1.795138 -1.150926 -0.213256 21 6 0 -2.431616 0.000124 0.347988 22 1 0 -3.492113 0.000148 0.062023 23 1 0 -2.297180 0.000270 1.436546 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9376280 1.0404197 0.9659540 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 653.9124853168 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= 189 RedAO= T EigKep= 1.04D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Uni 3\Comp\Exercise 2\Method 3 Product\endo\B3ELY_ENDO_TS_afteropt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999904 -0.000027 -0.013856 -0.000008 Ang= -1.59 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. Keep R1 ints in memory in canonical form, NReq=164758057. 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) = -500.489122515 A.U. after 13 cycles NFock= 13 Conv=0.39D-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 -0.002931360 -0.004700807 0.004928442 2 6 0.004613494 -0.000725155 -0.006798703 3 6 0.004609693 0.000731183 -0.006793464 4 6 -0.002929394 0.004700734 0.004929826 5 1 0.000908729 0.000056868 -0.000292870 6 1 0.000907852 -0.000057133 -0.000293240 7 6 0.000437933 0.006623258 0.006951962 8 1 0.000158821 -0.002434648 -0.004632702 9 6 0.000435934 -0.006633778 0.006945741 10 1 0.000163854 0.002436827 -0.004634348 11 1 -0.000899111 -0.000170003 0.001922603 12 1 -0.000905520 0.000170514 0.001926698 13 6 -0.004717912 -0.002878141 0.000216291 14 1 0.000431362 -0.000036967 0.001383046 15 1 0.001478810 0.000606956 -0.001110605 16 6 -0.004720343 0.002880176 0.000220980 17 1 0.000432618 0.000035403 0.001382669 18 1 0.001478777 -0.000606826 -0.001111569 19 8 0.001785959 0.004427638 -0.000187917 20 8 0.001789510 -0.004427386 -0.000189738 21 6 -0.005959730 0.000002025 -0.006582127 22 1 0.000466531 -0.000000501 0.002489675 23 1 0.002963494 -0.000000236 -0.000670651 ------------------------------------------------------------------- Cartesian Forces: Max 0.006951962 RMS 0.003207088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003884025 RMS 0.001174006 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 --- -0.04019 0.00021 0.00190 0.00250 0.00411 Eigenvalues --- 0.01344 0.01406 0.01498 0.01585 0.02296 Eigenvalues --- 0.02371 0.02528 0.02883 0.03274 0.03486 Eigenvalues --- 0.03606 0.04080 0.04366 0.04644 0.05189 Eigenvalues --- 0.05192 0.05489 0.07203 0.07278 0.07504 Eigenvalues --- 0.07638 0.07910 0.08526 0.09237 0.09514 Eigenvalues --- 0.09551 0.10089 0.10656 0.10976 0.11814 Eigenvalues --- 0.11890 0.12697 0.14576 0.18649 0.19100 Eigenvalues --- 0.23559 0.25518 0.25893 0.26144 0.28658 Eigenvalues --- 0.29814 0.29991 0.30415 0.31514 0.31910 Eigenvalues --- 0.32137 0.32741 0.33971 0.35270 0.35272 Eigenvalues --- 0.35974 0.36065 0.37513 0.38793 0.39128 Eigenvalues --- 0.41542 0.41742 0.43864 Eigenvectors required to have negative eigenvalues: R4 R8 D60 D58 D63 1 -0.55907 -0.55898 0.17960 -0.17958 0.14574 D67 R13 D3 D33 D6 1 -0.14573 0.12719 0.11964 -0.11962 0.11606 RFO step: Lambda0=5.896485767D-04 Lambda=-2.36734549D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03503988 RMS(Int)= 0.00048797 Iteration 2 RMS(Cart)= 0.00053723 RMS(Int)= 0.00009790 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00009790 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61895 0.00388 0.00000 -0.00451 -0.00456 2.61439 R2 2.66315 -0.00349 0.00000 0.00358 0.00347 2.66662 R3 2.05419 0.00021 0.00000 0.00081 0.00081 2.05500 R4 4.23136 0.00085 0.00000 0.11077 0.11081 4.34216 R5 2.05759 -0.00011 0.00000 -0.00005 -0.00005 2.05755 R6 2.85928 0.00122 0.00000 0.00297 0.00296 2.86224 R7 2.61892 0.00388 0.00000 -0.00449 -0.00453 2.61439 R8 4.23209 0.00085 0.00000 0.11033 0.11036 4.34245 R9 2.05759 -0.00011 0.00000 -0.00005 -0.00005 2.05755 R10 2.85927 0.00121 0.00000 0.00297 0.00297 2.86224 R11 2.05419 0.00021 0.00000 0.00080 0.00080 2.05500 R12 2.03700 0.00163 0.00000 0.00459 0.00459 2.04158 R13 2.62162 0.00189 0.00000 -0.00997 -0.00990 2.61172 R14 2.63643 -0.00146 0.00000 -0.01139 -0.01141 2.62502 R15 2.03699 0.00163 0.00000 0.00460 0.00460 2.04158 R16 2.63637 -0.00146 0.00000 -0.01136 -0.01137 2.62500 R17 2.07929 -0.00123 0.00000 -0.00383 -0.00383 2.07546 R18 2.08258 -0.00187 0.00000 -0.00628 -0.00628 2.07629 R19 2.93368 0.00109 0.00000 0.01024 0.01022 2.94390 R20 2.07928 -0.00123 0.00000 -0.00383 -0.00383 2.07546 R21 2.08258 -0.00187 0.00000 -0.00628 -0.00628 2.07629 R22 2.70241 -0.00359 0.00000 -0.01189 -0.01185 2.69057 R23 2.70239 -0.00359 0.00000 -0.01187 -0.01183 2.69056 R24 2.07563 -0.00027 0.00000 0.00265 0.00265 2.07828 R25 2.07270 -0.00094 0.00000 0.00072 0.00072 2.07342 A1 2.06503 -0.00011 0.00000 0.00318 0.00312 2.06816 A2 2.10233 -0.00008 0.00000 -0.00572 -0.00589 2.09644 A3 2.09469 0.00005 0.00000 -0.00333 -0.00352 2.09117 A4 1.70557 0.00112 0.00000 0.00238 0.00241 1.70798 A5 2.08886 -0.00032 0.00000 -0.00968 -0.00978 2.07908 A6 2.10047 -0.00011 0.00000 0.00311 0.00317 2.10363 A7 1.71550 0.00007 0.00000 0.01324 0.01333 1.72883 A8 1.64955 0.00032 0.00000 -0.00913 -0.00921 1.64033 A9 2.02030 -0.00020 0.00000 0.00408 0.00411 2.02441 A10 1.70537 0.00112 0.00000 0.00249 0.00251 1.70789 A11 2.08886 -0.00032 0.00000 -0.00969 -0.00979 2.07907 A12 2.10054 -0.00011 0.00000 0.00308 0.00314 2.10368 A13 1.71572 0.00006 0.00000 0.01314 0.01322 1.72895 A14 1.64938 0.00032 0.00000 -0.00906 -0.00914 1.64024 A15 2.02028 -0.00020 0.00000 0.00408 0.00412 2.02440 A16 2.06507 -0.00011 0.00000 0.00316 0.00310 2.06817 A17 2.09468 0.00005 0.00000 -0.00332 -0.00351 2.09117 A18 2.10231 -0.00008 0.00000 -0.00572 -0.00589 2.09642 A19 1.53376 0.00094 0.00000 0.01019 0.00983 1.54359 A20 1.87395 -0.00033 0.00000 -0.00524 -0.00517 1.86878 A21 1.79550 0.00236 0.00000 0.01203 0.01203 1.80752 A22 2.26126 -0.00151 0.00000 -0.03786 -0.03783 2.22343 A23 1.98580 0.00117 0.00000 0.02802 0.02796 2.01376 A24 1.90474 -0.00104 0.00000 0.00230 0.00217 1.90691 A25 1.87386 -0.00034 0.00000 -0.00518 -0.00511 1.86875 A26 1.53348 0.00095 0.00000 0.01038 0.01002 1.54350 A27 1.79555 0.00236 0.00000 0.01204 0.01204 1.80759 A28 2.26136 -0.00151 0.00000 -0.03794 -0.03791 2.22345 A29 1.90477 -0.00104 0.00000 0.00227 0.00214 1.90691 A30 1.98585 0.00117 0.00000 0.02798 0.02792 2.01377 A31 1.93066 -0.00058 0.00000 -0.00579 -0.00577 1.92489 A32 1.88200 0.00060 0.00000 0.00301 0.00303 1.88503 A33 1.96839 -0.00044 0.00000 0.00026 0.00018 1.96856 A34 1.83794 -0.00014 0.00000 0.00029 0.00028 1.83822 A35 1.93630 0.00054 0.00000 0.00177 0.00178 1.93807 A36 1.90289 0.00005 0.00000 0.00062 0.00066 1.90354 A37 1.96838 -0.00044 0.00000 0.00027 0.00019 1.96857 A38 1.93068 -0.00058 0.00000 -0.00580 -0.00577 1.92491 A39 1.88197 0.00060 0.00000 0.00301 0.00303 1.88501 A40 1.93629 0.00054 0.00000 0.00177 0.00177 1.93807 A41 1.90289 0.00005 0.00000 0.00061 0.00065 1.90354 A42 1.83795 -0.00014 0.00000 0.00029 0.00028 1.83823 A43 1.86696 0.00056 0.00000 -0.00231 -0.00276 1.86419 A44 1.86696 0.00056 0.00000 -0.00232 -0.00277 1.86419 A45 1.87080 0.00096 0.00000 0.00814 0.00775 1.87855 A46 1.90452 0.00032 0.00000 0.00996 0.00991 1.91443 A47 1.91244 0.00062 0.00000 0.00443 0.00447 1.91691 A48 1.90452 0.00032 0.00000 0.00996 0.00990 1.91443 A49 1.91247 0.00062 0.00000 0.00441 0.00445 1.91692 A50 1.95706 -0.00267 0.00000 -0.03495 -0.03494 1.92212 D1 -1.14271 0.00029 0.00000 -0.00341 -0.00332 -1.14604 D2 -2.96081 -0.00040 0.00000 -0.01784 -0.01777 -2.97858 D3 0.60032 0.00134 0.00000 -0.01200 -0.01199 0.58833 D4 1.77951 -0.00043 0.00000 -0.03385 -0.03379 1.74573 D5 -0.03858 -0.00112 0.00000 -0.04828 -0.04823 -0.08681 D6 -2.76064 0.00062 0.00000 -0.04244 -0.04245 -2.80309 D7 -0.00002 0.00000 0.00000 0.00005 0.00005 0.00003 D8 2.92324 -0.00073 0.00000 -0.03060 -0.03066 2.89258 D9 -2.92324 0.00073 0.00000 0.03067 0.03073 -2.89251 D10 0.00003 0.00000 0.00000 0.00002 0.00002 0.00004 D11 -3.00111 -0.00161 0.00000 -0.04054 -0.04054 -3.04165 D12 0.99552 -0.00027 0.00000 -0.00271 -0.00268 0.99284 D13 -1.01289 -0.00004 0.00000 -0.00864 -0.00846 -1.02135 D14 -0.87787 -0.00164 0.00000 -0.04671 -0.04673 -0.92460 D15 3.11876 -0.00030 0.00000 -0.00888 -0.00886 3.10990 D16 1.11035 -0.00007 0.00000 -0.01481 -0.01465 1.09570 D17 1.16190 -0.00176 0.00000 -0.04225 -0.04229 1.11960 D18 -1.12466 -0.00043 0.00000 -0.00442 -0.00443 -1.12909 D19 -3.13307 -0.00020 0.00000 -0.01034 -0.01022 3.13990 D20 -0.56984 -0.00117 0.00000 0.01226 0.01223 -0.55760 D21 -2.74982 -0.00111 0.00000 0.01421 0.01421 -2.73561 D22 1.53209 -0.00098 0.00000 0.01523 0.01522 1.54731 D23 1.20476 0.00032 0.00000 0.01007 0.01002 1.21478 D24 -0.97522 0.00039 0.00000 0.01202 0.01200 -0.96323 D25 -2.97650 0.00051 0.00000 0.01304 0.01300 -2.96349 D26 2.97556 0.00053 0.00000 0.02105 0.02104 2.99659 D27 0.79558 0.00059 0.00000 0.02300 0.02301 0.81859 D28 -1.20570 0.00072 0.00000 0.02401 0.02402 -1.18168 D29 1.14259 -0.00029 0.00000 0.00344 0.00336 1.14595 D30 -1.77968 0.00043 0.00000 0.03392 0.03386 -1.74582 D31 2.96083 0.00039 0.00000 0.01781 0.01774 2.97857 D32 0.03856 0.00111 0.00000 0.04829 0.04824 0.08680 D33 -0.60014 -0.00134 0.00000 0.01189 0.01188 -0.58826 D34 2.76077 -0.00062 0.00000 0.04237 0.04238 2.80315 D35 -0.99579 0.00028 0.00000 0.00277 0.00273 -0.99306 D36 3.00086 0.00161 0.00000 0.04060 0.04059 3.04145 D37 1.01265 0.00004 0.00000 0.00869 0.00851 1.02116 D38 -3.11903 0.00031 0.00000 0.00894 0.00892 -3.11011 D39 0.87762 0.00164 0.00000 0.04677 0.04679 0.92440 D40 -1.11060 0.00007 0.00000 0.01487 0.01471 -1.09589 D41 1.12440 0.00043 0.00000 0.00448 0.00449 1.12889 D42 -1.16214 0.00176 0.00000 0.04231 0.04235 -1.11978 D43 3.13284 0.00020 0.00000 0.01040 0.01027 -3.14008 D44 2.74935 0.00111 0.00000 -0.01409 -0.01409 2.73525 D45 -1.53258 0.00098 0.00000 -0.01511 -0.01510 -1.54768 D46 0.56937 0.00117 0.00000 -0.01214 -0.01212 0.55726 D47 0.97507 -0.00039 0.00000 -0.01207 -0.01204 0.96303 D48 2.97633 -0.00052 0.00000 -0.01309 -0.01305 2.96328 D49 -1.20490 -0.00033 0.00000 -0.01012 -0.01007 -1.21497 D50 -0.79589 -0.00059 0.00000 -0.02297 -0.02298 -0.81887 D51 1.20537 -0.00072 0.00000 -0.02398 -0.02399 1.18138 D52 -2.97586 -0.00053 0.00000 -0.02101 -0.02101 -2.99687 D53 0.00016 0.00000 0.00000 -0.00004 -0.00004 0.00013 D54 1.78015 0.00026 0.00000 -0.00913 -0.00908 1.77107 D55 -1.93426 -0.00208 0.00000 -0.01248 -0.01245 -1.94671 D56 -1.78025 -0.00026 0.00000 0.00935 0.00930 -1.77095 D57 -0.00027 0.00000 0.00000 0.00026 0.00025 -0.00001 D58 2.56851 -0.00233 0.00000 -0.00310 -0.00311 2.56540 D59 1.93455 0.00208 0.00000 0.01238 0.01235 1.94689 D60 -2.56865 0.00234 0.00000 0.00329 0.00330 -2.56535 D61 0.00013 0.00000 0.00000 -0.00007 -0.00007 0.00006 D62 1.90282 0.00032 0.00000 0.03275 0.03272 1.93553 D63 -2.75034 0.00275 0.00000 0.05680 0.05706 -2.69327 D64 -0.08325 -0.00001 0.00000 0.03198 0.03188 -0.05137 D65 -1.90295 -0.00032 0.00000 -0.03270 -0.03268 -1.93563 D66 0.08305 0.00001 0.00000 -0.03188 -0.03177 0.05127 D67 2.75048 -0.00275 0.00000 -0.05697 -0.05724 2.69325 D68 0.00028 0.00000 0.00000 -0.00006 -0.00006 0.00022 D69 2.17720 -0.00068 0.00000 -0.00615 -0.00617 2.17103 D70 -2.08962 -0.00050 0.00000 -0.00443 -0.00444 -2.09406 D71 -2.17661 0.00067 0.00000 0.00603 0.00605 -2.17056 D72 0.00030 0.00000 0.00000 -0.00006 -0.00006 0.00024 D73 2.01667 0.00017 0.00000 0.00166 0.00167 2.01834 D74 2.09022 0.00050 0.00000 0.00431 0.00432 2.09454 D75 -2.01605 -0.00017 0.00000 -0.00178 -0.00179 -2.01784 D76 0.00032 0.00000 0.00000 -0.00006 -0.00006 0.00026 D77 -0.13255 -0.00015 0.00000 0.05045 0.05045 -0.08210 D78 -2.19280 -0.00124 0.00000 0.02877 0.02873 -2.16407 D79 1.94145 0.00147 0.00000 0.06285 0.06283 2.00428 D80 0.13263 0.00015 0.00000 -0.05049 -0.05049 0.08214 D81 2.19287 0.00124 0.00000 -0.02880 -0.02877 2.16411 D82 -1.94136 -0.00147 0.00000 -0.06290 -0.06288 -2.00424 Item Value Threshold Converged? Maximum Force 0.003884 0.000450 NO RMS Force 0.001174 0.000300 NO Maximum Displacement 0.217482 0.001800 NO RMS Displacement 0.035015 0.001200 NO Predicted change in Energy=-9.737501D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.705866 0.705189 1.509834 2 6 0 -1.065387 1.365619 0.348548 3 6 0 -1.065878 -1.365647 0.347854 4 6 0 -0.706141 -0.705926 1.509475 5 1 0 -0.213126 1.245581 2.314661 6 1 0 -0.213643 -1.246917 2.314048 7 6 0 0.701529 0.691154 -0.956393 8 1 0 0.339258 1.347423 -1.734370 9 6 0 0.701431 -0.690908 -0.956679 10 1 0 0.339064 -1.346822 -1.734911 11 1 0 -0.923911 -2.443319 0.284840 12 1 0 -0.923013 2.443267 0.286053 13 6 0 -2.110488 -0.778516 -0.578520 14 1 0 -1.982153 -1.172551 -1.595624 15 1 0 -3.095706 -1.137413 -0.250282 16 6 0 -2.110326 0.779331 -0.577990 17 1 0 -1.982158 1.174024 -1.594857 18 1 0 -3.095386 1.138208 -0.249254 19 8 0 1.813279 -1.149278 -0.261505 20 8 0 1.813489 1.149080 -0.261090 21 6 0 2.486559 -0.000249 0.242077 22 1 0 3.530021 -0.000280 -0.105352 23 1 0 2.453745 -0.000451 1.338795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383476 0.000000 3 C 2.401701 2.731266 0.000000 4 C 1.411115 2.401689 1.383476 0.000000 5 H 1.087457 2.146242 3.378465 2.167894 0.000000 6 H 2.167894 3.378461 2.146234 1.087457 2.492498 7 C 2.839583 2.297774 3.009189 3.164470 3.441479 8 H 3.468373 2.512351 3.697407 3.978899 4.087805 9 C 3.164374 3.009081 2.297925 2.839613 3.909996 10 H 3.978818 3.697380 2.512395 3.468320 4.839886 11 H 3.385448 3.812097 1.088808 2.136748 4.270055 12 H 2.136751 1.088807 3.812093 3.385441 2.460414 13 C 2.921569 2.559103 1.514630 2.517377 4.008422 14 H 3.846906 3.326045 2.157303 3.389335 4.926170 15 H 3.493498 3.278104 2.128394 2.998825 4.535070 16 C 2.517342 1.514630 2.559100 2.921513 3.490585 17 H 3.389371 2.157314 3.326203 3.846988 4.291728 18 H 2.998616 2.128375 3.277916 3.493201 3.859094 19 O 3.594827 3.870864 2.950877 3.111335 4.059346 20 O 3.111328 2.950673 3.871100 3.595064 3.278868 21 C 3.506627 3.807001 3.807271 3.506795 3.624362 22 H 4.587946 4.815545 4.815797 4.588100 4.628151 23 H 3.241963 3.902695 3.903008 3.242176 3.101147 6 7 8 9 10 6 H 0.000000 7 C 3.910172 0.000000 8 H 4.840041 1.080360 0.000000 9 C 3.441535 1.382063 2.211508 0.000000 10 H 4.087730 2.211519 2.694245 1.080359 0.000000 11 H 2.460395 3.742678 4.476889 2.693334 2.622366 12 H 4.270061 2.693085 2.622272 3.742493 4.476818 13 C 3.490612 3.195334 3.443380 2.838586 2.767764 14 H 4.291701 3.329289 3.429063 2.800331 2.331913 15 H 3.859283 4.273318 4.491760 3.888009 3.747749 16 C 4.008363 2.838572 2.767744 3.195464 3.443618 17 H 4.926271 2.800531 2.332060 3.329698 3.429628 18 H 4.534731 3.887990 3.747815 4.273399 4.491992 19 O 3.278936 2.259657 3.252013 1.389092 2.093623 20 O 4.059730 1.389099 2.093621 2.259662 3.252015 21 C 3.624685 2.258474 3.214571 2.258476 3.214572 22 H 4.628457 3.033598 3.827659 3.033586 3.827642 23 H 3.101574 2.969254 3.966379 2.969266 3.966391 11 12 13 14 15 11 H 0.000000 12 H 4.886586 0.000000 13 C 2.219218 3.540829 0.000000 14 H 2.504171 4.211488 1.098287 0.000000 15 H 2.590066 4.222502 1.098727 1.746763 0.000000 16 C 3.540838 2.219226 1.557847 2.204961 2.179971 17 H 4.211689 2.504115 2.204954 2.346576 2.896656 18 H 4.222310 2.590162 2.179970 2.896828 2.275622 19 O 3.076563 4.549009 3.953974 4.023148 4.909012 20 O 4.549365 3.076154 4.383376 4.645196 5.415567 21 C 4.195441 4.194983 4.734124 4.972005 5.718151 22 H 5.094918 5.094470 5.713570 5.829167 6.724160 23 H 4.299650 4.299129 5.011358 5.446267 5.883389 16 17 18 19 20 16 C 0.000000 17 H 1.098285 0.000000 18 H 1.098728 1.746771 0.000000 19 O 4.383420 4.645524 5.415508 0.000000 20 O 3.953918 4.023244 4.908901 2.298358 0.000000 21 C 4.734091 4.972190 5.718007 1.423787 1.423783 22 H 5.713554 5.829385 6.724052 2.071662 2.071657 23 H 5.011275 5.446370 5.883137 2.071463 2.071468 21 22 23 21 C 0.000000 22 H 1.099781 0.000000 23 H 1.097209 1.801091 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.771812 -0.705371 1.471862 2 6 0 1.079621 -1.365605 0.295702 3 6 0 1.079915 1.365661 0.295399 4 6 0 0.771985 0.705744 1.471705 5 1 0 0.315210 -1.245915 2.297627 6 1 0 0.315548 1.246583 2.297369 7 6 0 -0.743361 -0.691066 -0.929654 8 1 0 -0.415839 -1.347195 -1.723002 9 6 0 -0.743360 0.690997 -0.929736 10 1 0 -0.415833 1.347050 -1.723144 11 1 0 0.935233 2.443333 0.238893 12 1 0 0.934686 -2.443253 0.239407 13 6 0 2.082536 0.778738 -0.676391 14 1 0 1.909285 1.172915 -1.686759 15 1 0 3.081295 1.137653 -0.392027 16 6 0 2.082492 -0.779109 -0.676089 17 1 0 1.909466 -1.173660 -1.686347 18 1 0 3.081158 -1.137969 -0.391329 19 8 0 -1.823377 1.149188 -0.185962 20 8 0 -1.823429 -1.149169 -0.185886 21 6 0 -2.473640 0.000039 0.346752 22 1 0 -3.531455 0.000052 0.045848 23 1 0 -2.392316 0.000081 1.440943 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9282022 1.0116525 0.9431895 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.1558714261 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= 189 RedAO= T EigKep= 1.10D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Uni 3\Comp\Exercise 2\Method 3 Product\endo\B3ELY_ENDO_TS_afteropt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 -0.000051 -0.008538 -0.000018 Ang= -0.98 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. Keep R1 ints in memory in canonical form, NReq=164758057. 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) = -500.490149376 A.U. after 13 cycles NFock= 13 Conv=0.40D-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 -0.000393018 -0.000458880 0.000594562 2 6 0.000535448 -0.000002138 -0.000934171 3 6 0.000534591 0.000005689 -0.000930893 4 6 -0.000393863 0.000457505 0.000592306 5 1 -0.000031525 -0.000000524 0.000052907 6 1 -0.000031073 0.000000527 0.000052811 7 6 -0.000667319 0.001223033 0.000490413 8 1 0.000239484 -0.000254355 -0.000523770 9 6 -0.000664984 -0.001225821 0.000486200 10 1 0.000239487 0.000254413 -0.000523059 11 1 -0.000218078 -0.000045910 0.000259242 12 1 -0.000220514 0.000046372 0.000260925 13 6 -0.000500017 -0.000109582 0.000201993 14 1 0.000090170 0.000019321 0.000022718 15 1 -0.000050032 -0.000021611 -0.000074576 16 6 -0.000501682 0.000109315 0.000202353 17 1 0.000090636 -0.000019350 0.000022669 18 1 -0.000049997 0.000021752 -0.000075192 19 8 0.000621265 0.000157528 0.000094616 20 8 0.000624336 -0.000157886 0.000094669 21 6 0.000491872 0.000000394 0.000082813 22 1 0.000063309 0.000000139 -0.000240882 23 1 0.000191503 0.000000069 -0.000208655 ------------------------------------------------------------------- Cartesian Forces: Max 0.001225821 RMS 0.000399654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000850136 RMS 0.000235364 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 --- -0.03882 0.00021 0.00190 0.00245 0.00411 Eigenvalues --- 0.01344 0.01428 0.01497 0.01597 0.02296 Eigenvalues --- 0.02371 0.02528 0.02841 0.03203 0.03484 Eigenvalues --- 0.03606 0.04080 0.04360 0.04642 0.05189 Eigenvalues --- 0.05191 0.05463 0.07199 0.07240 0.07504 Eigenvalues --- 0.07567 0.07930 0.08524 0.09196 0.09510 Eigenvalues --- 0.09513 0.10062 0.10656 0.10971 0.11803 Eigenvalues --- 0.11867 0.12689 0.14570 0.18643 0.19023 Eigenvalues --- 0.23548 0.25512 0.25892 0.26125 0.28657 Eigenvalues --- 0.29806 0.29979 0.30415 0.31514 0.31908 Eigenvalues --- 0.32085 0.32739 0.33968 0.35270 0.35272 Eigenvalues --- 0.35973 0.36064 0.37504 0.38793 0.39114 Eigenvalues --- 0.41537 0.41737 0.43849 Eigenvectors required to have negative eigenvalues: R4 R8 D60 D58 D67 1 -0.56208 -0.56207 0.17464 -0.17459 -0.15436 D63 R13 D33 D3 D46 1 0.15432 0.12450 -0.11764 0.11764 0.11195 RFO step: Lambda0=7.306025851D-06 Lambda=-1.89101730D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02395705 RMS(Int)= 0.00047494 Iteration 2 RMS(Cart)= 0.00056928 RMS(Int)= 0.00011886 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00011886 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61439 0.00051 0.00000 -0.00036 -0.00038 2.61401 R2 2.66662 -0.00030 0.00000 0.00075 0.00071 2.66733 R3 2.05500 0.00002 0.00000 0.00001 0.00001 2.05501 R4 4.34216 0.00051 0.00000 0.02137 0.02136 4.36353 R5 2.05755 0.00000 0.00000 0.00014 0.00014 2.05769 R6 2.86224 0.00019 0.00000 0.00063 0.00066 2.86290 R7 2.61439 0.00051 0.00000 -0.00037 -0.00039 2.61400 R8 4.34245 0.00050 0.00000 0.02124 0.02123 4.36368 R9 2.05755 0.00000 0.00000 0.00014 0.00014 2.05769 R10 2.86224 0.00018 0.00000 0.00064 0.00066 2.86290 R11 2.05500 0.00002 0.00000 0.00001 0.00001 2.05501 R12 2.04158 0.00014 0.00000 0.00088 0.00088 2.04247 R13 2.61172 0.00085 0.00000 0.00047 0.00047 2.61219 R14 2.62502 0.00072 0.00000 0.00074 0.00075 2.62577 R15 2.04158 0.00014 0.00000 0.00088 0.00088 2.04246 R16 2.62500 0.00072 0.00000 0.00075 0.00076 2.62576 R17 2.07546 -0.00002 0.00000 0.00005 0.00005 2.07552 R18 2.07629 0.00003 0.00000 0.00013 0.00013 2.07642 R19 2.94390 0.00000 0.00000 0.00065 0.00072 2.94462 R20 2.07546 -0.00002 0.00000 0.00006 0.00006 2.07552 R21 2.07629 0.00003 0.00000 0.00013 0.00013 2.07642 R22 2.69057 0.00007 0.00000 -0.00003 -0.00004 2.69053 R23 2.69056 0.00007 0.00000 -0.00002 -0.00004 2.69052 R24 2.07828 0.00014 0.00000 0.00205 0.00205 2.08034 R25 2.07342 -0.00021 0.00000 -0.00029 -0.00029 2.07313 A1 2.06816 0.00000 0.00000 0.00066 0.00067 2.06883 A2 2.09644 0.00003 0.00000 0.00035 0.00034 2.09677 A3 2.09117 -0.00003 0.00000 -0.00046 -0.00048 2.09070 A4 1.70798 0.00034 0.00000 -0.00028 -0.00024 1.70774 A5 2.07908 -0.00001 0.00000 -0.00176 -0.00179 2.07729 A6 2.10363 -0.00013 0.00000 0.00025 0.00024 2.10388 A7 1.72883 -0.00001 0.00000 0.00571 0.00572 1.73454 A8 1.64033 -0.00002 0.00000 -0.00104 -0.00108 1.63925 A9 2.02441 0.00000 0.00000 -0.00024 -0.00021 2.02420 A10 1.70789 0.00034 0.00000 -0.00022 -0.00019 1.70770 A11 2.07907 -0.00001 0.00000 -0.00175 -0.00178 2.07729 A12 2.10368 -0.00013 0.00000 0.00021 0.00020 2.10389 A13 1.72895 -0.00002 0.00000 0.00562 0.00563 1.73457 A14 1.64024 -0.00002 0.00000 -0.00097 -0.00101 1.63922 A15 2.02440 0.00000 0.00000 -0.00023 -0.00020 2.02420 A16 2.06817 0.00000 0.00000 0.00064 0.00066 2.06884 A17 2.09117 -0.00003 0.00000 -0.00046 -0.00048 2.09070 A18 2.09642 0.00003 0.00000 0.00036 0.00035 2.09677 A19 1.54359 -0.00001 0.00000 0.00360 0.00356 1.54716 A20 1.86878 -0.00012 0.00000 -0.00115 -0.00115 1.86763 A21 1.80752 0.00078 0.00000 0.00154 0.00166 1.80919 A22 2.22343 -0.00006 0.00000 -0.00599 -0.00593 2.21750 A23 2.01376 0.00004 0.00000 0.00358 0.00369 2.01745 A24 1.90691 -0.00029 0.00000 0.00029 0.00008 1.90698 A25 1.86875 -0.00012 0.00000 -0.00116 -0.00115 1.86760 A26 1.54350 -0.00001 0.00000 0.00365 0.00362 1.54712 A27 1.80759 0.00078 0.00000 0.00150 0.00162 1.80922 A28 2.22345 -0.00006 0.00000 -0.00599 -0.00593 2.21752 A29 1.90691 -0.00029 0.00000 0.00029 0.00008 1.90699 A30 2.01377 0.00004 0.00000 0.00357 0.00368 2.01745 A31 1.92489 -0.00007 0.00000 -0.00135 -0.00135 1.92355 A32 1.88503 0.00007 0.00000 0.00081 0.00081 1.88584 A33 1.96856 0.00000 0.00000 0.00043 0.00042 1.96898 A34 1.83822 0.00000 0.00000 -0.00003 -0.00003 1.83819 A35 1.93807 0.00002 0.00000 -0.00106 -0.00105 1.93703 A36 1.90354 -0.00002 0.00000 0.00127 0.00126 1.90480 A37 1.96857 0.00000 0.00000 0.00042 0.00041 1.96898 A38 1.92491 -0.00007 0.00000 -0.00137 -0.00136 1.92355 A39 1.88501 0.00007 0.00000 0.00083 0.00084 1.88584 A40 1.93807 0.00002 0.00000 -0.00105 -0.00104 1.93702 A41 1.90354 -0.00002 0.00000 0.00127 0.00126 1.90481 A42 1.83823 0.00000 0.00000 -0.00004 -0.00004 1.83820 A43 1.86419 0.00037 0.00000 0.00224 0.00142 1.86561 A44 1.86419 0.00037 0.00000 0.00224 0.00142 1.86561 A45 1.87855 -0.00015 0.00000 0.00154 0.00090 1.87945 A46 1.91443 -0.00002 0.00000 0.00093 0.00108 1.91551 A47 1.91691 0.00009 0.00000 -0.00179 -0.00163 1.91528 A48 1.91443 -0.00002 0.00000 0.00093 0.00109 1.91551 A49 1.91692 0.00009 0.00000 -0.00180 -0.00164 1.91528 A50 1.92212 0.00001 0.00000 0.00022 0.00021 1.92233 D1 -1.14604 0.00008 0.00000 -0.00127 -0.00123 -1.14727 D2 -2.97858 -0.00011 0.00000 -0.00733 -0.00731 -2.98588 D3 0.58833 0.00023 0.00000 -0.00261 -0.00261 0.58572 D4 1.74573 0.00005 0.00000 0.00108 0.00110 1.74682 D5 -0.08681 -0.00014 0.00000 -0.00498 -0.00498 -0.09179 D6 -2.80309 0.00020 0.00000 -0.00026 -0.00027 -2.80337 D7 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00001 D8 2.89258 -0.00002 0.00000 0.00243 0.00241 2.89499 D9 -2.89251 0.00002 0.00000 -0.00248 -0.00247 -2.89497 D10 0.00004 0.00000 0.00000 -0.00003 -0.00003 0.00001 D11 -3.04165 -0.00020 0.00000 -0.00541 -0.00539 -3.04704 D12 0.99284 -0.00011 0.00000 -0.00011 -0.00015 0.99270 D13 -1.02135 -0.00009 0.00000 -0.00066 -0.00052 -1.02187 D14 -0.92460 -0.00012 0.00000 -0.00584 -0.00584 -0.93044 D15 3.10990 -0.00003 0.00000 -0.00055 -0.00060 3.10929 D16 1.09570 -0.00001 0.00000 -0.00110 -0.00097 1.09473 D17 1.11960 -0.00012 0.00000 -0.00540 -0.00537 1.11423 D18 -1.12909 -0.00003 0.00000 -0.00010 -0.00013 -1.12922 D19 3.13990 -0.00001 0.00000 -0.00066 -0.00050 3.13940 D20 -0.55760 -0.00022 0.00000 0.00265 0.00266 -0.55494 D21 -2.73561 -0.00020 0.00000 0.00477 0.00477 -2.73084 D22 1.54731 -0.00020 0.00000 0.00507 0.00507 1.55238 D23 1.21478 0.00014 0.00000 0.00174 0.00175 1.21653 D24 -0.96323 0.00016 0.00000 0.00386 0.00387 -0.95936 D25 -2.96349 0.00016 0.00000 0.00416 0.00417 -2.95933 D26 2.99659 0.00011 0.00000 0.00759 0.00760 3.00419 D27 0.81859 0.00014 0.00000 0.00971 0.00971 0.82830 D28 -1.18168 0.00013 0.00000 0.01001 0.01001 -1.17166 D29 1.14595 -0.00008 0.00000 0.00132 0.00128 1.14724 D30 -1.74582 -0.00005 0.00000 -0.00102 -0.00104 -1.74687 D31 2.97857 0.00011 0.00000 0.00731 0.00729 2.98587 D32 0.08680 0.00014 0.00000 0.00497 0.00496 0.09176 D33 -0.58826 -0.00023 0.00000 0.00256 0.00256 -0.58570 D34 2.80315 -0.00020 0.00000 0.00022 0.00023 2.80338 D35 -0.99306 0.00011 0.00000 0.00026 0.00030 -0.99276 D36 3.04145 0.00020 0.00000 0.00555 0.00553 3.04698 D37 1.02116 0.00009 0.00000 0.00080 0.00066 1.02182 D38 -3.11011 0.00003 0.00000 0.00070 0.00075 -3.10935 D39 0.92440 0.00012 0.00000 0.00598 0.00598 0.93038 D40 -1.09589 0.00001 0.00000 0.00123 0.00111 -1.09478 D41 1.12889 0.00003 0.00000 0.00024 0.00027 1.12916 D42 -1.11978 0.00012 0.00000 0.00553 0.00550 -1.11429 D43 -3.14008 0.00001 0.00000 0.00078 0.00062 -3.13945 D44 2.73525 0.00020 0.00000 -0.00450 -0.00450 2.73075 D45 -1.54768 0.00020 0.00000 -0.00479 -0.00479 -1.55247 D46 0.55726 0.00022 0.00000 -0.00239 -0.00240 0.55486 D47 0.96303 -0.00016 0.00000 -0.00368 -0.00369 0.95934 D48 2.96328 -0.00016 0.00000 -0.00398 -0.00399 2.95930 D49 -1.21497 -0.00014 0.00000 -0.00158 -0.00159 -1.21656 D50 -0.81887 -0.00014 0.00000 -0.00947 -0.00947 -0.82835 D51 1.18138 -0.00013 0.00000 -0.00977 -0.00977 1.17161 D52 -2.99687 -0.00011 0.00000 -0.00736 -0.00737 -3.00424 D53 0.00013 0.00000 0.00000 -0.00009 -0.00009 0.00003 D54 1.77107 -0.00014 0.00000 0.00103 0.00102 1.77209 D55 -1.94671 -0.00071 0.00000 -0.00139 -0.00144 -1.94815 D56 -1.77095 0.00014 0.00000 -0.00115 -0.00114 -1.77209 D57 -0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00004 D58 2.56540 -0.00058 0.00000 -0.00245 -0.00248 2.56291 D59 1.94689 0.00071 0.00000 0.00126 0.00130 1.94820 D60 -2.56535 0.00058 0.00000 0.00238 0.00242 -2.56294 D61 0.00006 0.00000 0.00000 -0.00004 -0.00004 0.00002 D62 1.93553 0.00018 0.00000 0.04155 0.04153 1.97707 D63 -2.69327 0.00058 0.00000 0.04744 0.04749 -2.64579 D64 -0.05137 0.00006 0.00000 0.04199 0.04199 -0.00938 D65 -1.93563 -0.00018 0.00000 -0.04146 -0.04144 -1.97707 D66 0.05127 -0.00006 0.00000 -0.04192 -0.04192 0.00935 D67 2.69325 -0.00058 0.00000 -0.04738 -0.04743 2.64581 D68 0.00022 0.00000 0.00000 -0.00017 -0.00017 0.00005 D69 2.17103 -0.00007 0.00000 -0.00247 -0.00247 2.16857 D70 -2.09406 -0.00007 0.00000 -0.00236 -0.00235 -2.09641 D71 -2.17056 0.00007 0.00000 0.00211 0.00210 -2.16846 D72 0.00024 0.00000 0.00000 -0.00019 -0.00019 0.00005 D73 2.01834 0.00000 0.00000 -0.00008 -0.00008 2.01826 D74 2.09454 0.00007 0.00000 0.00199 0.00198 2.09652 D75 -2.01784 0.00000 0.00000 -0.00031 -0.00031 -2.01815 D76 0.00026 0.00000 0.00000 -0.00020 -0.00020 0.00006 D77 -0.08210 0.00009 0.00000 0.06714 0.06713 -0.01498 D78 -2.16407 0.00022 0.00000 0.06458 0.06467 -2.09940 D79 2.00428 0.00016 0.00000 0.06485 0.06476 2.06903 D80 0.08214 -0.00009 0.00000 -0.06716 -0.06715 0.01499 D81 2.16411 -0.00022 0.00000 -0.06461 -0.06470 2.09941 D82 -2.00424 -0.00016 0.00000 -0.06488 -0.06479 -2.06902 Item Value Threshold Converged? Maximum Force 0.000850 0.000450 NO RMS Force 0.000235 0.000300 YES Maximum Displacement 0.178917 0.001800 NO RMS Displacement 0.023915 0.001200 NO Predicted change in Energy=-9.464543D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.729004 0.705400 1.518063 2 6 0 -1.079085 1.366541 0.354542 3 6 0 -1.079460 -1.366530 0.353832 4 6 0 -0.729202 -0.706090 1.517694 5 1 0 -0.244583 1.245365 2.328216 6 1 0 -0.244944 -1.246615 2.327572 7 6 0 0.708524 0.691310 -0.941747 8 1 0 0.352141 1.342811 -1.727064 9 6 0 0.708397 -0.691002 -0.942103 10 1 0 0.351869 -1.342047 -1.727732 11 1 0 -0.942434 -2.445254 0.296912 12 1 0 -0.941771 2.445258 0.298187 13 6 0 -2.114600 -0.778721 -0.583254 14 1 0 -1.973519 -1.171757 -1.599087 15 1 0 -3.103437 -1.138913 -0.267324 16 6 0 -2.114416 0.779505 -0.582818 17 1 0 -1.973296 1.173075 -1.598439 18 1 0 -3.103150 1.139754 -0.266631 19 8 0 1.815419 -1.149671 -0.238675 20 8 0 1.815646 1.149409 -0.238096 21 6 0 2.517594 -0.000316 0.222885 22 1 0 3.540077 -0.000315 -0.185084 23 1 0 2.548424 -0.000596 1.319508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383274 0.000000 3 C 2.402321 2.733071 0.000000 4 C 1.411490 2.402320 1.383270 0.000000 5 H 1.087462 2.146268 3.378936 2.167943 0.000000 6 H 2.167943 3.378938 2.146263 1.087462 2.491980 7 C 2.849097 2.309079 3.018297 3.173111 3.450803 8 H 3.479371 2.526272 3.704071 3.986948 4.100106 9 C 3.173087 3.018255 2.309159 2.849127 3.918249 10 H 3.986918 3.704044 2.526304 3.479360 4.847800 11 H 3.385762 3.814679 1.088881 2.135525 4.270112 12 H 2.135526 1.088881 3.814680 3.385761 2.459030 13 C 2.921990 2.560059 1.514981 2.517655 4.008808 14 H 3.845668 3.325603 2.156658 3.388141 4.924978 15 H 3.496717 3.280552 2.129350 3.001769 4.538134 16 C 2.517650 1.514980 2.560062 2.921979 3.491048 17 H 3.388151 2.156658 3.325643 3.845688 4.290954 18 H 3.001727 2.129349 3.280512 3.496654 3.862097 19 O 3.605761 3.880900 2.962839 3.123571 4.070471 20 O 3.123537 2.962741 3.880975 3.605819 3.292371 21 C 3.565939 3.849900 3.849998 3.565997 3.689682 22 H 4.650140 4.847282 4.847380 4.650196 4.710843 23 H 3.358481 3.994877 3.994977 3.358546 3.220372 6 7 8 9 10 6 H 0.000000 7 C 3.918303 0.000000 8 H 4.847856 1.080826 0.000000 9 C 3.450846 1.382312 2.208954 0.000000 10 H 4.100095 2.208962 2.684858 1.080825 0.000000 11 H 2.459026 3.754727 4.485737 2.708838 2.644139 12 H 4.270116 2.708735 2.644096 3.754664 4.485703 13 C 3.491052 3.203051 3.448769 2.847065 2.776803 14 H 4.290947 3.331136 3.427554 2.802753 2.335161 15 H 3.862133 4.282010 4.497868 3.896926 3.756754 16 C 4.008797 2.847033 2.776781 3.203084 3.448822 17 H 4.925003 2.802766 2.335168 3.331221 3.427674 18 H 4.538060 3.896889 3.756745 4.282035 4.497923 19 O 3.292433 2.260252 3.250992 1.389492 2.096730 20 O 4.070578 1.389496 2.096730 2.260252 3.251001 21 C 3.689794 2.259967 3.208657 2.259965 3.208662 22 H 4.710954 3.011408 3.787430 3.011402 3.787437 23 H 3.220506 2.996204 3.988734 2.996205 3.988735 11 12 13 14 15 11 H 0.000000 12 H 4.890512 0.000000 13 C 2.219459 3.542105 0.000000 14 H 2.505942 4.212713 1.098316 0.000000 15 H 2.587436 4.223611 1.098795 1.746822 0.000000 16 C 3.542110 2.219459 1.558226 2.204559 2.181291 17 H 4.212759 2.505929 2.204558 2.344833 2.897305 18 H 4.223572 2.587454 2.181291 2.897342 2.278668 19 O 3.093726 4.562218 3.962498 4.025824 4.918952 20 O 4.562328 3.093570 4.391315 4.647352 5.425371 21 C 4.237334 4.237182 4.765815 4.986176 5.756102 22 H 5.128641 5.128483 5.721873 5.811319 6.740879 23 H 4.382709 4.382552 5.096054 5.507974 5.979744 16 17 18 19 20 16 C 0.000000 17 H 1.098316 0.000000 18 H 1.098794 1.746824 0.000000 19 O 4.391328 4.647415 5.425364 0.000000 20 O 3.962455 4.025813 4.918888 2.299080 0.000000 21 C 4.765794 4.986197 5.756054 1.423765 1.423763 22 H 5.721853 5.811342 6.740837 2.073243 2.073243 23 H 5.096026 5.507982 5.979676 2.070169 2.070170 21 22 23 21 C 0.000000 22 H 1.100868 0.000000 23 H 1.097056 1.801991 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.795370 -0.705683 1.472242 2 6 0 1.091922 -1.366525 0.293772 3 6 0 1.092031 1.366546 0.293680 4 6 0 0.795431 0.705807 1.472191 5 1 0 0.348558 -1.245879 2.303578 6 1 0 0.348676 1.246101 2.303496 7 6 0 -0.753164 -0.691170 -0.919240 8 1 0 -0.433019 -1.342458 -1.720187 9 6 0 -0.753172 0.691142 -0.919281 10 1 0 -0.433007 1.342400 -1.720244 11 1 0 0.952453 2.445270 0.243337 12 1 0 0.952267 -2.445242 0.243507 13 6 0 2.083276 0.779050 -0.689908 14 1 0 1.895846 1.172304 -1.698134 15 1 0 3.085498 1.139265 -0.419455 16 6 0 2.083246 -0.779177 -0.689826 17 1 0 1.895853 -1.172529 -1.698020 18 1 0 3.085438 -1.139403 -0.419277 19 8 0 -1.826901 1.149544 -0.165848 20 8 0 -1.826904 -1.149535 -0.165793 21 6 0 -2.507131 0.000017 0.327080 22 1 0 -3.547204 0.000010 -0.033695 23 1 0 -2.487770 0.000045 1.423964 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9294160 1.0021269 0.9342779 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.8475260103 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= 189 RedAO= T EigKep= 1.11D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Uni 3\Comp\Exercise 2\Method 3 Product\endo\B3ELY_ENDO_TS_afteropt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000037 -0.002194 -0.000012 Ang= -0.25 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. Keep R1 ints in memory in canonical form, NReq=164758057. 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) = -500.490276916 A.U. after 12 cycles NFock= 12 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 -0.000114768 0.000066919 -0.000099064 2 6 -0.000052945 0.000023616 0.000091015 3 6 -0.000053532 -0.000022895 0.000089733 4 6 -0.000113472 -0.000066458 -0.000098388 5 1 0.000005453 0.000016056 -0.000026681 6 1 0.000005857 -0.000015840 -0.000026878 7 6 0.000092176 -0.000198934 -0.000087823 8 1 -0.000048691 0.000072416 0.000104940 9 6 0.000092350 0.000198326 -0.000088395 10 1 -0.000048298 -0.000072327 0.000104735 11 1 0.000002614 0.000012731 -0.000034601 12 1 0.000002441 -0.000012733 -0.000034462 13 6 0.000069535 0.000079534 -0.000036035 14 1 -0.000024698 0.000015190 0.000009610 15 1 0.000041867 0.000015356 0.000016394 16 6 0.000069117 -0.000080257 -0.000036170 17 1 -0.000024800 -0.000015353 0.000009772 18 1 0.000041900 -0.000015257 0.000016543 19 8 -0.000055905 0.000158007 0.000188786 20 8 -0.000054042 -0.000158410 0.000188353 21 6 0.000012771 0.000000247 0.000305887 22 1 -0.000007676 0.000000040 -0.000180842 23 1 0.000162743 0.000000027 -0.000376429 ------------------------------------------------------------------- Cartesian Forces: Max 0.000376429 RMS 0.000099576 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000371308 RMS 0.000069716 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 --- -0.03891 0.00021 0.00083 0.00190 0.00411 Eigenvalues --- 0.01344 0.01441 0.01497 0.01598 0.02300 Eigenvalues --- 0.02370 0.02528 0.02832 0.03215 0.03484 Eigenvalues --- 0.03606 0.04080 0.04362 0.04642 0.05188 Eigenvalues --- 0.05189 0.05473 0.07198 0.07204 0.07503 Eigenvalues --- 0.07548 0.07932 0.08524 0.09190 0.09504 Eigenvalues --- 0.09512 0.10051 0.10656 0.10969 0.11803 Eigenvalues --- 0.11869 0.12684 0.14569 0.18639 0.19000 Eigenvalues --- 0.23517 0.25511 0.25892 0.26094 0.28657 Eigenvalues --- 0.29781 0.29950 0.30414 0.31513 0.31906 Eigenvalues --- 0.32073 0.32721 0.33949 0.35270 0.35271 Eigenvalues --- 0.35973 0.36063 0.37482 0.38792 0.39110 Eigenvalues --- 0.41535 0.41722 0.43839 Eigenvectors required to have negative eigenvalues: R4 R8 D60 D58 D67 1 -0.56184 -0.56182 0.17441 -0.17436 -0.15277 D63 R13 D33 D3 D46 1 0.15273 0.12460 -0.11762 0.11762 0.11190 RFO step: Lambda0=2.230215418D-07 Lambda=-1.56571882D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03945339 RMS(Int)= 0.00176254 Iteration 2 RMS(Cart)= 0.00212532 RMS(Int)= 0.00049959 Iteration 3 RMS(Cart)= 0.00000119 RMS(Int)= 0.00049959 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049959 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61401 -0.00015 0.00000 0.00000 -0.00008 2.61393 R2 2.66733 0.00005 0.00000 -0.00020 -0.00036 2.66697 R3 2.05501 -0.00001 0.00000 -0.00034 -0.00034 2.05466 R4 4.36353 0.00002 0.00000 -0.00306 -0.00309 4.36043 R5 2.05769 -0.00001 0.00000 0.00009 0.00009 2.05777 R6 2.86290 -0.00005 0.00000 -0.00013 -0.00002 2.86288 R7 2.61400 -0.00015 0.00000 -0.00001 -0.00009 2.61392 R8 4.36368 0.00002 0.00000 -0.00301 -0.00305 4.36063 R9 2.05769 -0.00001 0.00000 0.00009 0.00009 2.05777 R10 2.86290 -0.00005 0.00000 -0.00015 -0.00003 2.86287 R11 2.05501 -0.00001 0.00000 -0.00034 -0.00034 2.05466 R12 2.04247 -0.00002 0.00000 0.00055 0.00055 2.04302 R13 2.61219 -0.00010 0.00000 0.00000 -0.00002 2.61217 R14 2.62577 0.00005 0.00000 0.00005 0.00008 2.62585 R15 2.04246 -0.00002 0.00000 0.00055 0.00055 2.04301 R16 2.62576 0.00005 0.00000 0.00002 0.00005 2.62581 R17 2.07552 -0.00002 0.00000 0.00008 0.00008 2.07560 R18 2.07642 -0.00004 0.00000 -0.00017 -0.00017 2.07625 R19 2.94462 -0.00011 0.00000 -0.00089 -0.00059 2.94403 R20 2.07552 -0.00002 0.00000 0.00008 0.00008 2.07560 R21 2.07642 -0.00004 0.00000 -0.00017 -0.00017 2.07625 R22 2.69053 -0.00011 0.00000 -0.00271 -0.00279 2.68773 R23 2.69052 -0.00011 0.00000 -0.00272 -0.00281 2.68771 R24 2.08034 0.00006 0.00000 0.00402 0.00402 2.08436 R25 2.07313 -0.00037 0.00000 -0.00253 -0.00253 2.07061 A1 2.06883 0.00000 0.00000 -0.00017 -0.00008 2.06875 A2 2.09677 -0.00003 0.00000 0.00039 0.00035 2.09713 A3 2.09070 0.00002 0.00000 0.00048 0.00042 2.09112 A4 1.70774 0.00006 0.00000 -0.00296 -0.00284 1.70490 A5 2.07729 0.00002 0.00000 -0.00009 -0.00019 2.07709 A6 2.10388 -0.00002 0.00000 0.00067 0.00064 2.10451 A7 1.73454 0.00000 0.00000 0.00171 0.00174 1.73628 A8 1.63925 -0.00007 0.00000 0.00219 0.00202 1.64128 A9 2.02420 0.00000 0.00000 -0.00092 -0.00077 2.02343 A10 1.70770 0.00006 0.00000 -0.00297 -0.00285 1.70485 A11 2.07729 0.00002 0.00000 -0.00009 -0.00019 2.07710 A12 2.10389 -0.00002 0.00000 0.00070 0.00067 2.10456 A13 1.73457 0.00000 0.00000 0.00166 0.00169 1.73626 A14 1.63922 -0.00007 0.00000 0.00216 0.00199 1.64122 A15 2.02420 0.00000 0.00000 -0.00091 -0.00077 2.02344 A16 2.06884 0.00000 0.00000 -0.00016 -0.00008 2.06876 A17 2.09070 0.00002 0.00000 0.00047 0.00041 2.09111 A18 2.09677 -0.00003 0.00000 0.00039 0.00035 2.09712 A19 1.54716 -0.00014 0.00000 -0.00099 -0.00110 1.54606 A20 1.86763 0.00000 0.00000 0.00012 0.00014 1.86777 A21 1.80919 0.00017 0.00000 -0.00680 -0.00627 1.80292 A22 2.21750 0.00009 0.00000 0.00084 0.00108 2.21859 A23 2.01745 -0.00004 0.00000 0.00405 0.00452 2.02196 A24 1.90698 -0.00006 0.00000 -0.00073 -0.00162 1.90536 A25 1.86760 0.00000 0.00000 0.00008 0.00010 1.86771 A26 1.54712 -0.00014 0.00000 -0.00102 -0.00113 1.54599 A27 1.80922 0.00017 0.00000 -0.00684 -0.00631 1.80291 A28 2.21752 0.00009 0.00000 0.00087 0.00111 2.21863 A29 1.90699 -0.00006 0.00000 -0.00071 -0.00161 1.90538 A30 2.01745 -0.00004 0.00000 0.00407 0.00454 2.02199 A31 1.92355 0.00002 0.00000 -0.00021 -0.00020 1.92335 A32 1.88584 -0.00003 0.00000 0.00005 0.00006 1.88590 A33 1.96898 0.00001 0.00000 0.00000 -0.00004 1.96894 A34 1.83819 0.00001 0.00000 -0.00009 -0.00010 1.83810 A35 1.93703 -0.00001 0.00000 -0.00005 -0.00001 1.93701 A36 1.90480 0.00000 0.00000 0.00031 0.00029 1.90510 A37 1.96898 0.00002 0.00000 0.00001 -0.00003 1.96894 A38 1.92355 0.00002 0.00000 -0.00020 -0.00019 1.92336 A39 1.88584 -0.00003 0.00000 0.00002 0.00004 1.88588 A40 1.93702 -0.00001 0.00000 -0.00006 -0.00002 1.93701 A41 1.90481 0.00000 0.00000 0.00031 0.00030 1.90510 A42 1.83820 0.00001 0.00000 -0.00008 -0.00009 1.83811 A43 1.86561 0.00011 0.00000 0.00169 -0.00175 1.86386 A44 1.86561 0.00010 0.00000 0.00169 -0.00175 1.86386 A45 1.87945 -0.00010 0.00000 0.00053 -0.00218 1.87727 A46 1.91551 -0.00001 0.00000 0.00207 0.00271 1.91822 A47 1.91528 0.00006 0.00000 -0.00200 -0.00129 1.91399 A48 1.91551 -0.00001 0.00000 0.00207 0.00271 1.91822 A49 1.91528 0.00006 0.00000 -0.00198 -0.00127 1.91401 A50 1.92233 0.00000 0.00000 -0.00067 -0.00071 1.92163 D1 -1.14727 0.00004 0.00000 -0.00189 -0.00174 -1.14901 D2 -2.98588 0.00000 0.00000 -0.00207 -0.00200 -2.98789 D3 0.58572 0.00000 0.00000 -0.00097 -0.00096 0.58476 D4 1.74682 0.00003 0.00000 0.00136 0.00145 1.74828 D5 -0.09179 -0.00001 0.00000 0.00118 0.00119 -0.09059 D6 -2.80337 -0.00002 0.00000 0.00228 0.00224 -2.80113 D7 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D8 2.89499 -0.00002 0.00000 0.00320 0.00315 2.89814 D9 -2.89497 0.00002 0.00000 -0.00324 -0.00319 -2.89817 D10 0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00001 D11 -3.04704 0.00001 0.00000 0.00203 0.00210 -3.04494 D12 0.99270 -0.00003 0.00000 0.00148 0.00132 0.99402 D13 -1.02187 -0.00005 0.00000 0.00534 0.00591 -1.01596 D14 -0.93044 0.00004 0.00000 0.00157 0.00156 -0.92888 D15 3.10929 0.00000 0.00000 0.00101 0.00079 3.11008 D16 1.09473 -0.00002 0.00000 0.00487 0.00538 1.10010 D17 1.11423 0.00003 0.00000 0.00139 0.00150 1.11574 D18 -1.12922 -0.00001 0.00000 0.00083 0.00073 -1.12849 D19 3.13940 -0.00003 0.00000 0.00469 0.00532 -3.13847 D20 -0.55494 0.00000 0.00000 0.00081 0.00084 -0.55410 D21 -2.73084 -0.00001 0.00000 0.00103 0.00103 -2.72980 D22 1.55238 -0.00001 0.00000 0.00123 0.00122 1.55360 D23 1.21653 0.00003 0.00000 -0.00119 -0.00113 1.21540 D24 -0.95936 0.00002 0.00000 -0.00097 -0.00094 -0.96030 D25 -2.95933 0.00001 0.00000 -0.00078 -0.00075 -2.96008 D26 3.00419 -0.00001 0.00000 0.00169 0.00173 3.00593 D27 0.82830 -0.00002 0.00000 0.00192 0.00192 0.83023 D28 -1.17166 -0.00002 0.00000 0.00211 0.00211 -1.16955 D29 1.14724 -0.00004 0.00000 0.00191 0.00177 1.14901 D30 -1.74687 -0.00003 0.00000 -0.00132 -0.00141 -1.74828 D31 2.98587 0.00000 0.00000 0.00202 0.00196 2.98783 D32 0.09176 0.00001 0.00000 -0.00122 -0.00123 0.09054 D33 -0.58570 0.00000 0.00000 0.00103 0.00102 -0.58468 D34 2.80338 0.00002 0.00000 -0.00221 -0.00216 2.80121 D35 -0.99276 0.00003 0.00000 -0.00151 -0.00135 -0.99411 D36 3.04698 -0.00001 0.00000 -0.00208 -0.00214 3.04484 D37 1.02182 0.00005 0.00000 -0.00539 -0.00597 1.01585 D38 -3.10935 0.00000 0.00000 -0.00103 -0.00080 -3.11016 D39 0.93038 -0.00004 0.00000 -0.00160 -0.00159 0.92879 D40 -1.09478 0.00002 0.00000 -0.00491 -0.00542 -1.10020 D41 1.12916 0.00001 0.00000 -0.00084 -0.00074 1.12842 D42 -1.11429 -0.00003 0.00000 -0.00141 -0.00152 -1.11581 D43 -3.13945 0.00003 0.00000 -0.00472 -0.00535 3.13838 D44 2.73075 0.00001 0.00000 -0.00117 -0.00117 2.72958 D45 -1.55247 0.00001 0.00000 -0.00136 -0.00136 -1.55383 D46 0.55486 0.00000 0.00000 -0.00094 -0.00097 0.55388 D47 0.95934 -0.00002 0.00000 0.00086 0.00083 0.96016 D48 2.95930 -0.00001 0.00000 0.00067 0.00064 2.95994 D49 -1.21656 -0.00003 0.00000 0.00109 0.00103 -1.21553 D50 -0.82835 0.00002 0.00000 -0.00196 -0.00196 -0.83031 D51 1.17161 0.00002 0.00000 -0.00215 -0.00215 1.16947 D52 -3.00424 0.00001 0.00000 -0.00173 -0.00176 -3.00601 D53 0.00003 0.00000 0.00000 0.00002 0.00002 0.00005 D54 1.77209 -0.00014 0.00000 -0.00088 -0.00089 1.77119 D55 -1.94815 -0.00018 0.00000 0.00823 0.00801 -1.94013 D56 -1.77209 0.00014 0.00000 0.00085 0.00086 -1.77123 D57 -0.00004 0.00000 0.00000 -0.00005 -0.00005 -0.00009 D58 2.56291 -0.00003 0.00000 0.00906 0.00886 2.57177 D59 1.94820 0.00018 0.00000 -0.00814 -0.00792 1.94028 D60 -2.56294 0.00003 0.00000 -0.00903 -0.00883 -2.57176 D61 0.00002 0.00000 0.00000 0.00008 0.00008 0.00009 D62 1.97707 0.00013 0.00000 0.08268 0.08251 2.05958 D63 -2.64579 0.00005 0.00000 0.07929 0.07937 -2.56641 D64 -0.00938 0.00006 0.00000 0.08617 0.08607 0.07669 D65 -1.97707 -0.00013 0.00000 -0.08274 -0.08258 -2.05965 D66 0.00935 -0.00007 0.00000 -0.08630 -0.08619 -0.07684 D67 2.64581 -0.00005 0.00000 -0.07930 -0.07938 2.56643 D68 0.00005 0.00000 0.00000 0.00008 0.00008 0.00013 D69 2.16857 0.00003 0.00000 -0.00022 -0.00021 2.16836 D70 -2.09641 0.00002 0.00000 -0.00017 -0.00015 -2.09656 D71 -2.16846 -0.00003 0.00000 0.00039 0.00038 -2.16808 D72 0.00005 0.00000 0.00000 0.00009 0.00009 0.00014 D73 2.01826 0.00000 0.00000 0.00014 0.00015 2.01841 D74 2.09652 -0.00002 0.00000 0.00035 0.00033 2.09685 D75 -2.01815 0.00000 0.00000 0.00005 0.00004 -2.01811 D76 0.00006 0.00000 0.00000 0.00010 0.00010 0.00015 D77 -0.01498 0.00010 0.00000 0.13800 0.13791 0.12293 D78 -2.09940 0.00019 0.00000 0.13401 0.13439 -1.96501 D79 2.06903 0.00016 0.00000 0.13479 0.13437 2.20340 D80 0.01499 -0.00010 0.00000 -0.13796 -0.13786 -0.12288 D81 2.09941 -0.00019 0.00000 -0.13397 -0.13435 1.96506 D82 -2.06902 -0.00016 0.00000 -0.13473 -0.13431 -2.20333 Item Value Threshold Converged? Maximum Force 0.000371 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.301139 0.001800 NO RMS Displacement 0.039339 0.001200 NO Predicted change in Energy=-9.013781D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.758199 0.705312 1.524907 2 6 0 -1.093971 1.366333 0.357159 3 6 0 -1.094372 -1.366309 0.356455 4 6 0 -0.758402 -0.705986 1.524534 5 1 0 -0.286542 1.245581 2.342116 6 1 0 -0.286886 -1.246815 2.341454 7 6 0 0.712503 0.691283 -0.909823 8 1 0 0.368061 1.343886 -1.699943 9 6 0 0.712394 -0.691018 -0.910175 10 1 0 0.367795 -1.343203 -1.700566 11 1 0 -0.958345 -2.445330 0.301973 12 1 0 -0.957688 2.445352 0.303258 13 6 0 -2.116831 -0.778555 -0.594459 14 1 0 -1.961784 -1.171566 -1.608313 15 1 0 -3.109714 -1.139046 -0.292172 16 6 0 -2.116677 0.779356 -0.593981 17 1 0 -1.961697 1.172951 -1.607616 18 1 0 -3.109440 1.139862 -0.291320 19 8 0 1.803013 -1.147575 -0.180194 20 8 0 1.803283 1.147281 -0.179699 21 6 0 2.554224 -0.000311 0.197118 22 1 0 3.526687 -0.000311 -0.323377 23 1 0 2.707780 -0.000573 1.282022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383231 0.000000 3 C 2.402062 2.732642 0.000000 4 C 1.411298 2.402057 1.383225 0.000000 5 H 1.087282 2.146294 3.378965 2.167880 0.000000 6 H 2.167876 3.378958 2.146284 1.087282 2.492396 7 C 2.844481 2.307441 3.016942 3.168914 3.446802 8 H 3.475039 2.523828 3.703058 3.983484 4.095901 9 C 3.168912 3.016916 2.307547 2.844516 3.914803 10 H 3.983460 3.703050 2.523847 3.475002 4.844919 11 H 3.385583 3.814475 1.088926 2.135405 4.270401 12 H 2.135407 1.088926 3.814482 3.385581 2.459031 13 C 2.922235 2.559759 1.514963 2.518081 4.008810 14 H 3.845563 3.325223 2.156535 3.388159 4.924928 15 H 3.497578 3.280514 2.129312 3.002771 4.538305 16 C 2.518061 1.514971 2.559749 2.922201 3.491049 17 H 3.388185 2.156545 3.325307 3.845607 4.290898 18 H 3.002640 2.129302 3.280397 3.497408 3.861983 19 O 3.591708 3.873113 2.954772 3.108367 4.056536 20 O 3.108410 2.954705 3.873241 3.591829 3.276673 21 C 3.637729 3.899058 3.899178 3.637787 3.771367 22 H 4.719567 4.866347 4.866447 4.719612 4.816411 23 H 3.545459 4.144529 4.144667 3.545537 3.412135 6 7 8 9 10 6 H 0.000000 7 C 3.914819 0.000000 8 H 4.844954 1.081120 0.000000 9 C 3.446819 1.382301 2.209781 0.000000 10 H 4.095831 2.209803 2.687089 1.081116 0.000000 11 H 2.459020 3.754800 4.486109 2.708926 2.642630 12 H 4.270401 2.708849 2.642660 3.754785 4.486130 13 C 3.491068 3.203905 3.449861 2.848132 2.777709 14 H 4.290875 3.333152 3.429879 2.805273 2.337715 15 H 3.862118 4.282632 4.499076 3.897585 3.757436 16 C 4.008776 2.848117 2.777727 3.204001 3.449984 17 H 4.924979 2.805399 2.337844 3.333402 3.430190 18 H 4.538120 3.897565 3.757506 4.282700 4.499194 19 O 3.276620 2.258976 3.252092 1.389520 2.099917 20 O 4.056688 1.389538 2.099918 2.258977 3.252103 21 C 3.771453 2.257334 3.191397 2.257324 3.191400 22 H 4.816476 2.956663 3.698476 2.956629 3.698460 23 H 3.412264 3.043679 4.021688 3.043683 4.021693 11 12 13 14 15 11 H 0.000000 12 H 4.890683 0.000000 13 C 2.218968 3.541622 0.000000 14 H 2.505705 4.212411 1.098360 0.000000 15 H 2.586074 4.222992 1.098702 1.746719 0.000000 16 C 3.541620 2.218972 1.557912 2.204304 2.181164 17 H 4.212506 2.505689 2.204298 2.344517 2.897182 18 H 4.222891 2.586090 2.181167 2.897288 2.278908 19 O 3.088972 4.556789 3.958910 4.026636 4.914011 20 O 4.556913 3.088883 4.387273 4.646904 5.420100 21 C 4.281034 4.280895 4.801147 5.002574 5.797957 22 H 5.146328 5.146219 5.703372 5.757275 6.733462 23 H 4.514178 4.513999 5.234817 5.615166 6.133306 16 17 18 19 20 16 C 0.000000 17 H 1.098358 0.000000 18 H 1.098702 1.746723 0.000000 19 O 4.387284 4.647087 5.420047 0.000000 20 O 3.958925 4.026746 4.913996 2.294856 0.000000 21 C 4.801149 5.002714 5.797900 1.422286 1.422276 22 H 5.703391 5.757446 6.733439 2.075516 2.075508 23 H 5.234794 5.615264 6.133192 2.066952 2.066958 21 22 23 21 C 0.000000 22 H 1.102996 0.000000 23 H 1.095717 1.802197 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.810692 -0.705587 1.470651 2 6 0 1.099648 -1.366313 0.290281 3 6 0 1.099777 1.366329 0.290187 4 6 0 0.810754 0.705710 1.470594 5 1 0 0.372076 -1.246086 2.305911 6 1 0 0.372171 1.246310 2.305806 7 6 0 -0.756015 -0.691155 -0.903437 8 1 0 -0.443325 -1.343546 -1.706823 9 6 0 -0.756044 0.691146 -0.903476 10 1 0 -0.443324 1.343543 -1.706842 11 1 0 0.961587 2.445350 0.241424 12 1 0 0.961419 -2.445333 0.241615 13 6 0 2.083520 0.778890 -0.700913 14 1 0 1.888097 1.172114 -1.707680 15 1 0 3.087645 1.139410 -0.438412 16 6 0 2.083524 -0.779022 -0.700785 17 1 0 1.888247 -1.172403 -1.707517 18 1 0 3.087608 -1.139498 -0.438071 19 8 0 -1.816699 1.147432 -0.130443 20 8 0 -1.816744 -1.147425 -0.130463 21 6 0 -2.552149 0.000009 0.276289 22 1 0 -3.544612 0.000031 -0.204978 23 1 0 -2.662282 0.000012 1.366457 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9399647 0.9975024 0.9284070 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.5645976711 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= 189 RedAO= T EigKep= 1.11D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Uni 3\Comp\Exercise 2\Method 3 Product\endo\B3ELY_ENDO_TS_afteropt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 -0.000519 0.000000 Ang= -0.06 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. Keep R1 ints in memory in canonical form, NReq=164758057. 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) = -500.490424534 A.U. after 12 cycles NFock= 12 Conv=0.31D-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 -0.000106879 0.000187803 -0.000138187 2 6 -0.000021364 0.000049737 0.000142707 3 6 -0.000017443 -0.000052228 0.000140904 4 6 -0.000107723 -0.000187124 -0.000137083 5 1 0.000134556 -0.000004541 -0.000061997 6 1 0.000133527 0.000004154 -0.000061545 7 6 -0.000118081 0.000042329 -0.000593451 8 1 -0.000193886 -0.000017688 0.000081860 9 6 -0.000126498 -0.000040294 -0.000587084 10 1 -0.000193714 0.000017733 0.000080850 11 1 0.000034885 0.000012516 -0.000011639 12 1 0.000036361 -0.000012810 -0.000012704 13 6 0.000205237 0.000072635 -0.000066349 14 1 0.000007933 0.000021622 0.000006099 15 1 0.000005988 -0.000024068 0.000033314 16 6 0.000208010 -0.000071449 -0.000066371 17 1 0.000008225 -0.000021339 0.000005622 18 1 0.000005795 0.000023846 0.000033134 19 8 0.000185273 -0.000468753 0.000788091 20 8 0.000177924 0.000469271 0.000789393 21 6 0.000052627 -0.000001625 0.000165362 22 1 -0.000222060 0.000000095 -0.000313980 23 1 -0.000088694 0.000000177 -0.000216946 ------------------------------------------------------------------- Cartesian Forces: Max 0.000789393 RMS 0.000213173 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000440912 RMS 0.000106721 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 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.03891 -0.00006 0.00021 0.00190 0.00411 Eigenvalues --- 0.01344 0.01440 0.01497 0.01599 0.02300 Eigenvalues --- 0.02370 0.02528 0.02832 0.03217 0.03483 Eigenvalues --- 0.03606 0.04080 0.04362 0.04642 0.05188 Eigenvalues --- 0.05189 0.05473 0.07199 0.07204 0.07503 Eigenvalues --- 0.07548 0.07929 0.08524 0.09189 0.09482 Eigenvalues --- 0.09506 0.10038 0.10656 0.10964 0.11805 Eigenvalues --- 0.11872 0.12668 0.14568 0.18628 0.18989 Eigenvalues --- 0.23389 0.25509 0.25891 0.25956 0.28656 Eigenvalues --- 0.29608 0.29901 0.30413 0.31512 0.31906 Eigenvalues --- 0.32030 0.32719 0.33947 0.35269 0.35270 Eigenvalues --- 0.35973 0.36063 0.37398 0.38792 0.39097 Eigenvalues --- 0.41532 0.41661 0.43837 Eigenvectors required to have negative eigenvalues: R4 R8 D60 D58 D67 1 0.56174 0.56171 -0.17481 0.17476 0.15238 D63 R13 D33 D3 D46 1 -0.15234 -0.12436 0.11767 -0.11767 -0.11196 RFO step: Lambda0=5.570005956D-09 Lambda=-4.49530227D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05897111 RMS(Int)= 0.03249763 Iteration 2 RMS(Cart)= 0.04401496 RMS(Int)= 0.00454940 Iteration 3 RMS(Cart)= 0.00269498 RMS(Int)= 0.00386311 Iteration 4 RMS(Cart)= 0.00000093 RMS(Int)= 0.00386311 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61393 -0.00016 0.00000 -0.00125 -0.00171 2.61221 R2 2.66697 0.00020 0.00000 -0.00035 -0.00132 2.66565 R3 2.05466 0.00001 0.00000 -0.00084 -0.00084 2.05383 R4 4.36043 -0.00028 0.00000 -0.01944 -0.01983 4.34060 R5 2.05777 -0.00001 0.00000 0.00013 0.00013 2.05790 R6 2.86288 -0.00010 0.00000 -0.00085 0.00003 2.86291 R7 2.61392 -0.00016 0.00000 -0.00115 -0.00161 2.61231 R8 4.36063 -0.00028 0.00000 -0.02137 -0.02176 4.33888 R9 2.05777 -0.00001 0.00000 0.00013 0.00013 2.05791 R10 2.86287 -0.00010 0.00000 -0.00077 0.00012 2.86298 R11 2.05466 0.00001 0.00000 -0.00085 -0.00085 2.05382 R12 2.04302 -0.00001 0.00000 0.00127 0.00127 2.04429 R13 2.61217 0.00020 0.00000 0.00171 0.00120 2.61337 R14 2.62585 0.00044 0.00000 0.00703 0.00728 2.63312 R15 2.04301 -0.00001 0.00000 0.00131 0.00131 2.04432 R16 2.62581 0.00044 0.00000 0.00728 0.00755 2.63336 R17 2.07560 -0.00001 0.00000 0.00017 0.00017 2.07577 R18 2.07625 0.00001 0.00000 0.00012 0.00012 2.07637 R19 2.94403 0.00002 0.00000 -0.00048 0.00181 2.94583 R20 2.07560 -0.00001 0.00000 0.00018 0.00018 2.07578 R21 2.07625 0.00001 0.00000 0.00013 0.00013 2.07638 R22 2.68773 0.00007 0.00000 -0.00504 -0.00568 2.68205 R23 2.68771 0.00007 0.00000 -0.00489 -0.00554 2.68218 R24 2.08436 -0.00005 0.00000 0.00943 0.00943 2.09379 R25 2.07061 -0.00023 0.00000 -0.00721 -0.00721 2.06340 A1 2.06875 0.00002 0.00000 -0.00004 0.00059 2.06933 A2 2.09713 -0.00003 0.00000 -0.00010 -0.00040 2.09673 A3 2.09112 0.00001 0.00000 -0.00055 -0.00096 2.09016 A4 1.70490 -0.00004 0.00000 -0.01158 -0.01078 1.69412 A5 2.07709 0.00001 0.00000 -0.00074 -0.00146 2.07563 A6 2.10451 -0.00001 0.00000 0.00325 0.00290 2.10742 A7 1.73628 0.00000 0.00000 0.00072 0.00100 1.73728 A8 1.64128 -0.00005 0.00000 0.00594 0.00470 1.64598 A9 2.02343 0.00004 0.00000 -0.00024 0.00086 2.02429 A10 1.70485 -0.00004 0.00000 -0.01113 -0.01033 1.69452 A11 2.07710 0.00001 0.00000 -0.00079 -0.00151 2.07559 A12 2.10456 -0.00001 0.00000 0.00302 0.00268 2.10724 A13 1.73626 0.00000 0.00000 0.00068 0.00096 1.73722 A14 1.64122 -0.00005 0.00000 0.00632 0.00508 1.64630 A15 2.02344 0.00004 0.00000 -0.00030 0.00080 2.02424 A16 2.06876 0.00002 0.00000 -0.00016 0.00047 2.06923 A17 2.09111 0.00001 0.00000 -0.00051 -0.00093 2.09019 A18 2.09712 -0.00003 0.00000 -0.00005 -0.00035 2.09677 A19 1.54606 -0.00002 0.00000 -0.00227 -0.00276 1.54330 A20 1.86777 0.00001 0.00000 0.00075 0.00103 1.86880 A21 1.80292 -0.00019 0.00000 -0.03048 -0.02607 1.77686 A22 2.21859 -0.00001 0.00000 0.00397 0.00536 2.22395 A23 2.02196 0.00006 0.00000 0.01840 0.02195 2.04391 A24 1.90536 0.00006 0.00000 -0.00522 -0.01223 1.89313 A25 1.86771 0.00001 0.00000 0.00123 0.00150 1.86921 A26 1.54599 -0.00002 0.00000 -0.00166 -0.00216 1.54383 A27 1.80291 -0.00019 0.00000 -0.03041 -0.02599 1.77691 A28 2.21863 -0.00001 0.00000 0.00364 0.00504 2.22367 A29 1.90538 0.00005 0.00000 -0.00538 -0.01237 1.89301 A30 2.02199 0.00006 0.00000 0.01822 0.02177 2.04377 A31 1.92335 0.00000 0.00000 -0.00110 -0.00102 1.92233 A32 1.88590 -0.00004 0.00000 0.00069 0.00077 1.88667 A33 1.96894 0.00003 0.00000 -0.00016 -0.00044 1.96850 A34 1.83810 0.00001 0.00000 0.00002 -0.00002 1.83807 A35 1.93701 -0.00001 0.00000 -0.00020 0.00005 1.93707 A36 1.90510 0.00000 0.00000 0.00082 0.00073 1.90583 A37 1.96894 0.00003 0.00000 -0.00016 -0.00045 1.96850 A38 1.92336 0.00000 0.00000 -0.00111 -0.00102 1.92233 A39 1.88588 -0.00004 0.00000 0.00076 0.00084 1.88672 A40 1.93701 -0.00001 0.00000 -0.00016 0.00009 1.93710 A41 1.90510 0.00000 0.00000 0.00078 0.00070 1.90580 A42 1.83811 0.00001 0.00000 -0.00004 -0.00008 1.83802 A43 1.86386 -0.00027 0.00000 -0.01872 -0.04453 1.81933 A44 1.86386 -0.00027 0.00000 -0.01876 -0.04462 1.81925 A45 1.87727 0.00041 0.00000 -0.00749 -0.02887 1.84840 A46 1.91822 -0.00018 0.00000 0.00553 0.01004 1.92826 A47 1.91399 -0.00014 0.00000 -0.00589 0.00010 1.91409 A48 1.91822 -0.00018 0.00000 0.00552 0.01003 1.92825 A49 1.91401 -0.00014 0.00000 -0.00603 -0.00004 1.91396 A50 1.92163 0.00022 0.00000 0.00794 0.00763 1.92925 D1 -1.14901 -0.00001 0.00000 -0.00624 -0.00511 -1.15412 D2 -2.98789 0.00002 0.00000 0.00022 0.00069 -2.98720 D3 0.58476 -0.00009 0.00000 -0.00563 -0.00558 0.57918 D4 1.74828 -0.00005 0.00000 -0.00948 -0.00875 1.73953 D5 -0.09059 -0.00003 0.00000 -0.00302 -0.00295 -0.09355 D6 -2.80113 -0.00013 0.00000 -0.00887 -0.00922 -2.81035 D7 -0.00001 0.00000 0.00000 0.00016 0.00016 0.00014 D8 2.89814 -0.00005 0.00000 -0.00315 -0.00352 2.89462 D9 -2.89817 0.00005 0.00000 0.00332 0.00370 -2.89446 D10 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D11 -3.04494 -0.00002 0.00000 0.00870 0.00888 -3.03606 D12 0.99402 0.00000 0.00000 0.00515 0.00397 0.99799 D13 -1.01596 0.00002 0.00000 0.02439 0.02862 -0.98734 D14 -0.92888 -0.00002 0.00000 0.00490 0.00466 -0.92422 D15 3.11008 -0.00001 0.00000 0.00135 -0.00026 3.10982 D16 1.10010 0.00002 0.00000 0.02059 0.02440 1.12450 D17 1.11574 0.00000 0.00000 0.00610 0.00677 1.12251 D18 -1.12849 0.00002 0.00000 0.00255 0.00186 -1.12663 D19 -3.13847 0.00004 0.00000 0.02179 0.02651 -3.11195 D20 -0.55410 0.00008 0.00000 0.00557 0.00580 -0.54830 D21 -2.72980 0.00007 0.00000 0.00675 0.00680 -2.72300 D22 1.55360 0.00007 0.00000 0.00696 0.00697 1.56057 D23 1.21540 0.00001 0.00000 -0.00378 -0.00343 1.21197 D24 -0.96030 -0.00001 0.00000 -0.00260 -0.00244 -0.96274 D25 -2.96008 -0.00001 0.00000 -0.00238 -0.00227 -2.96234 D26 3.00593 -0.00002 0.00000 0.00004 0.00028 3.00620 D27 0.83023 -0.00003 0.00000 0.00122 0.00127 0.83150 D28 -1.16955 -0.00003 0.00000 0.00144 0.00145 -1.16811 D29 1.14901 0.00001 0.00000 0.00635 0.00523 1.15424 D30 -1.74828 0.00005 0.00000 0.00974 0.00901 -1.73927 D31 2.98783 -0.00002 0.00000 0.00011 -0.00035 2.98747 D32 0.09054 0.00003 0.00000 0.00349 0.00342 0.09396 D33 -0.58468 0.00009 0.00000 0.00507 0.00502 -0.57966 D34 2.80121 0.00013 0.00000 0.00846 0.00880 2.81002 D35 -0.99411 0.00000 0.00000 -0.00463 -0.00345 -0.99756 D36 3.04484 0.00002 0.00000 -0.00816 -0.00835 3.03649 D37 1.01585 -0.00002 0.00000 -0.02383 -0.02805 0.98780 D38 -3.11016 0.00000 0.00000 -0.00090 0.00071 -3.10945 D39 0.92879 0.00002 0.00000 -0.00442 -0.00419 0.92461 D40 -1.10020 -0.00002 0.00000 -0.02009 -0.02389 -1.12409 D41 1.12842 -0.00002 0.00000 -0.00211 -0.00142 1.12700 D42 -1.11581 0.00000 0.00000 -0.00564 -0.00632 -1.12213 D43 3.13838 -0.00004 0.00000 -0.02131 -0.02602 3.11236 D44 2.72958 -0.00007 0.00000 -0.00568 -0.00573 2.72385 D45 -1.55383 -0.00007 0.00000 -0.00586 -0.00586 -1.55969 D46 0.55388 -0.00008 0.00000 -0.00446 -0.00469 0.54919 D47 0.96016 0.00001 0.00000 0.00294 0.00278 0.96295 D48 2.95994 0.00001 0.00000 0.00277 0.00265 2.96259 D49 -1.21553 0.00000 0.00000 0.00417 0.00382 -1.21172 D50 -0.83031 0.00003 0.00000 -0.00101 -0.00106 -0.83137 D51 1.16947 0.00003 0.00000 -0.00119 -0.00120 1.16827 D52 -3.00601 0.00002 0.00000 0.00021 -0.00003 -3.00604 D53 0.00005 0.00000 0.00000 -0.00030 -0.00030 -0.00025 D54 1.77119 -0.00002 0.00000 0.00020 0.00043 1.77162 D55 -1.94013 0.00019 0.00000 0.03673 0.03445 -1.90569 D56 -1.77123 0.00002 0.00000 0.00026 0.00003 -1.77120 D57 -0.00009 0.00000 0.00000 0.00076 0.00076 0.00067 D58 2.57177 0.00021 0.00000 0.03729 0.03478 2.60655 D59 1.94028 -0.00019 0.00000 -0.03756 -0.03529 1.90499 D60 -2.57176 -0.00021 0.00000 -0.03706 -0.03456 -2.60632 D61 0.00009 0.00000 0.00000 -0.00054 -0.00054 -0.00045 D62 2.05958 0.00001 0.00000 0.21960 0.21621 2.27579 D63 -2.56641 -0.00009 0.00000 0.20670 0.20534 -2.36108 D64 0.07669 0.00007 0.00000 0.23560 0.23195 0.30864 D65 -2.05965 -0.00001 0.00000 -0.21927 -0.21589 -2.27554 D66 -0.07684 -0.00007 0.00000 -0.23476 -0.23111 -0.30795 D67 2.56643 0.00009 0.00000 -0.20704 -0.20570 2.36073 D68 0.00013 0.00000 0.00000 -0.00065 -0.00065 -0.00051 D69 2.16836 0.00002 0.00000 -0.00236 -0.00226 2.16609 D70 -2.09656 0.00003 0.00000 -0.00204 -0.00190 -2.09847 D71 -2.16808 -0.00002 0.00000 0.00108 0.00098 -2.16709 D72 0.00014 0.00000 0.00000 -0.00063 -0.00063 -0.00049 D73 2.01841 0.00001 0.00000 -0.00031 -0.00027 2.01814 D74 2.09685 -0.00003 0.00000 0.00068 0.00055 2.09740 D75 -2.01811 -0.00001 0.00000 -0.00103 -0.00107 -2.01918 D76 0.00015 0.00000 0.00000 -0.00071 -0.00071 -0.00055 D77 0.12293 0.00014 0.00000 0.37712 0.37500 0.49793 D78 -1.96501 0.00021 0.00000 0.37177 0.37453 -1.59048 D79 2.20340 0.00014 0.00000 0.36218 0.35847 2.56187 D80 -0.12288 -0.00015 0.00000 -0.37744 -0.37531 -0.49819 D81 1.96506 -0.00021 0.00000 -0.37208 -0.37484 1.59022 D82 -2.20333 -0.00014 0.00000 -0.36258 -0.35889 -2.56222 Item Value Threshold Converged? Maximum Force 0.000441 0.000450 YES RMS Force 0.000107 0.000300 YES Maximum Displacement 0.684165 0.001800 NO RMS Displacement 0.100235 0.001200 NO Predicted change in Energy=-4.771080D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.822876 0.705084 1.539452 2 6 0 -1.123199 1.366336 0.363283 3 6 0 -1.122892 -1.366052 0.362379 4 6 0 -0.822791 -0.705516 1.539063 5 1 0 -0.373117 1.244306 2.369014 6 1 0 -0.372982 -1.245168 2.368313 7 6 0 0.726062 0.691601 -0.820323 8 1 0 0.416369 1.349324 -1.621423 9 6 0 0.725581 -0.691332 -0.820700 10 1 0 0.415899 -1.348177 -1.622548 11 1 0 -0.984094 -2.445083 0.313969 12 1 0 -0.984280 2.445373 0.315429 13 6 0 -2.110927 -0.779053 -0.624799 14 1 0 -1.918072 -1.172307 -1.632149 15 1 0 -3.114100 -1.140290 -0.359399 16 6 0 -2.110799 0.779815 -0.624559 17 1 0 -1.917389 1.173380 -1.631686 18 1 0 -3.114079 1.141102 -0.359598 19 8 0 1.764192 -1.133200 -0.003436 20 8 0 1.764480 1.132420 -0.002461 21 6 0 2.608930 -0.000595 0.130674 22 1 0 3.385451 -0.000360 -0.659673 23 1 0 3.069825 -0.001010 1.120538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382324 0.000000 3 C 2.401066 2.732388 0.000000 4 C 1.410600 2.401098 1.382373 0.000000 5 H 1.086838 2.144870 3.376791 2.166294 0.000000 6 H 2.166310 3.376821 2.144936 1.086835 2.489474 7 C 2.822752 2.296946 3.008547 3.149220 3.418413 8 H 3.455706 2.511895 3.698386 3.968193 4.069140 9 C 3.149288 3.008954 2.296034 2.822434 3.889487 10 H 3.968462 3.698774 2.511599 3.455886 4.824529 11 H 3.383984 3.814275 1.088997 2.133768 4.267094 12 H 2.133750 1.088994 3.814234 3.384000 2.456276 13 C 2.923306 2.560196 1.515025 2.519325 4.009598 14 H 3.844880 3.325399 2.155919 3.387347 4.923028 15 H 3.501535 3.281635 2.129986 3.007205 4.543514 16 C 2.519380 1.514989 2.560225 2.923428 3.492387 17 H 3.387237 2.155893 3.325092 3.844742 4.288987 18 H 3.007676 2.129997 3.282057 3.502129 3.868959 19 O 3.528840 3.836560 2.919469 3.042154 3.981098 20 O 3.042124 2.920133 3.835673 3.528211 3.194641 21 C 3.776232 3.981381 3.980535 3.775868 3.930973 22 H 4.800398 4.821020 4.820256 4.800103 4.984875 23 H 3.978338 4.474877 4.474039 3.977933 3.868249 6 7 8 9 10 6 H 0.000000 7 C 3.889264 0.000000 8 H 4.824153 1.081791 0.000000 9 C 3.418096 1.382933 2.213831 0.000000 10 H 4.069388 2.213698 2.697501 1.081808 0.000000 11 H 2.456336 3.748338 4.483811 2.699278 2.629311 12 H 4.267096 2.700170 2.629550 3.748777 4.484114 13 C 3.492340 3.201493 3.451155 2.844617 2.775654 14 H 4.289092 3.335365 3.436328 2.806900 2.340607 15 H 3.868481 4.279617 4.500565 3.893264 3.754950 16 C 4.009719 2.844976 2.775726 3.201218 3.450875 17 H 4.922861 2.806823 2.340403 3.334688 3.435486 18 H 4.544161 3.893713 3.754946 4.279418 4.500255 19 O 3.194565 2.252757 3.255370 1.393514 2.117932 20 O 3.980231 1.393389 2.117897 2.252754 3.255260 21 C 3.930367 2.220072 3.114394 2.220188 3.114346 22 H 4.984382 2.752630 3.400303 2.752868 3.400292 23 H 3.867530 3.120877 4.047540 3.120966 4.047555 11 12 13 14 15 11 H 0.000000 12 H 4.890456 0.000000 13 C 2.219616 3.542637 0.000000 14 H 2.505922 4.213387 1.098452 0.000000 15 H 2.587052 4.224748 1.098765 1.746826 0.000000 16 C 3.542636 2.219618 1.558868 2.205258 2.182596 17 H 4.213061 2.505976 2.205283 2.345687 2.898948 18 H 4.225074 2.587049 2.182577 2.898566 2.281392 19 O 3.061839 4.523490 3.940566 4.026575 4.891267 20 O 4.522534 3.062773 4.365754 4.639918 5.393807 21 C 4.349590 4.350638 4.842910 4.997419 5.855949 22 H 5.100742 5.101665 5.551374 5.517837 6.605586 23 H 4.801906 4.802995 5.521932 5.816213 6.459806 16 17 18 19 20 16 C 0.000000 17 H 1.098456 0.000000 18 H 1.098773 1.746802 0.000000 19 O 4.365888 4.639564 5.394148 0.000000 20 O 3.940701 4.026439 4.891621 2.265620 0.000000 21 C 4.843063 4.997168 5.856335 1.419282 1.419346 22 H 5.551457 5.517481 6.605821 2.083855 2.083907 23 H 5.522130 5.816032 6.460332 2.061516 2.061484 21 22 23 21 C 0.000000 22 H 1.107987 0.000000 23 H 1.091904 1.807974 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.835482 -0.705788 1.462607 2 6 0 1.110584 -1.366269 0.279854 3 6 0 1.109581 1.366119 0.280580 4 6 0 0.835039 0.704811 1.463058 5 1 0 0.403816 -1.245616 2.301336 6 1 0 0.403049 1.243858 2.302118 7 6 0 -0.763892 -0.691319 -0.863274 8 1 0 -0.471350 -1.348490 -1.671245 9 6 0 -0.763761 0.691615 -0.862839 10 1 0 -0.471572 1.349012 -1.670777 11 1 0 0.969505 2.445141 0.235810 12 1 0 0.970934 -2.445314 0.234359 13 6 0 2.076284 0.779958 -0.727984 14 1 0 1.861694 1.173755 -1.730716 15 1 0 3.084848 1.141299 -0.484023 16 6 0 2.076548 -0.778910 -0.728667 17 1 0 1.861602 -1.171932 -1.731632 18 1 0 3.085387 -1.140092 -0.485576 19 8 0 -1.784651 1.132730 -0.023148 20 8 0 -1.784356 -1.132890 -0.023513 21 6 0 -2.626026 -0.000173 0.128440 22 1 0 -3.419379 -0.000144 -0.645011 23 1 0 -3.065508 -0.000461 1.127994 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9696348 0.9967816 0.9246174 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.6410144168 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= 189 RedAO= T EigKep= 1.07D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Uni 3\Comp\Exercise 2\Method 3 Product\endo\B3ELY_ENDO_TS_afteropt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000176 -0.000906 -0.000067 Ang= -0.11 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. Keep R1 ints in memory in canonical form, NReq=164758057. 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) = -500.489947664 A.U. after 14 cycles NFock= 14 Conv=0.44D-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 -0.000243133 0.000145521 0.000354992 2 6 0.000059031 0.000228629 -0.000243923 3 6 0.000043530 -0.000223192 -0.000230447 4 6 -0.000240942 -0.000150489 0.000339833 5 1 0.000136499 -0.000009068 -0.000040308 6 1 0.000138559 0.000009835 -0.000041077 7 6 -0.002632400 0.001533030 -0.000536731 8 1 0.000044757 0.000017471 -0.000057111 9 6 -0.002570613 -0.001532390 -0.000548822 10 1 0.000041555 -0.000019595 -0.000052375 11 1 -0.000113405 0.000019026 -0.000088863 12 1 -0.000118366 -0.000017618 -0.000086628 13 6 0.000205582 0.000438727 0.000000615 14 1 0.000027972 0.000120932 0.000091638 15 1 0.000106658 0.000012426 0.000086513 16 6 0.000192188 -0.000441673 0.000000419 17 1 0.000029147 -0.000121365 0.000092767 18 1 0.000108169 -0.000011822 0.000085793 19 8 0.004651983 -0.001904945 -0.001665003 20 8 0.004702651 0.001895624 -0.001666491 21 6 -0.001611947 0.000012231 0.003251348 22 1 -0.002254962 0.000003805 0.000284821 23 1 -0.000702514 -0.000005099 0.000669040 ------------------------------------------------------------------- Cartesian Forces: Max 0.004702651 RMS 0.001178921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002368821 RMS 0.000552320 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 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03889 0.00021 0.00190 0.00286 0.00411 Eigenvalues --- 0.01344 0.01441 0.01497 0.01599 0.02301 Eigenvalues --- 0.02366 0.02528 0.02832 0.03217 0.03479 Eigenvalues --- 0.03606 0.04080 0.04362 0.04640 0.05188 Eigenvalues --- 0.05189 0.05472 0.07197 0.07203 0.07503 Eigenvalues --- 0.07548 0.07930 0.08524 0.09187 0.09356 Eigenvalues --- 0.09514 0.09998 0.10656 0.10954 0.11803 Eigenvalues --- 0.11869 0.12545 0.14558 0.18549 0.18958 Eigenvalues --- 0.22674 0.25202 0.25517 0.25888 0.28337 Eigenvalues --- 0.28657 0.29879 0.30408 0.31508 0.31778 Eigenvalues --- 0.31909 0.32732 0.33952 0.35263 0.35268 Eigenvalues --- 0.35972 0.36063 0.36917 0.38789 0.39040 Eigenvalues --- 0.41432 0.41518 0.43834 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D58 D67 1 -0.56186 -0.56184 0.17495 -0.17491 -0.15533 D63 R13 D3 D33 D46 1 0.15526 0.12355 0.11777 -0.11777 0.11202 RFO step: Lambda0=9.534041596D-06 Lambda=-1.68791650D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05529024 RMS(Int)= 0.00370219 Iteration 2 RMS(Cart)= 0.00444960 RMS(Int)= 0.00122882 Iteration 3 RMS(Cart)= 0.00000773 RMS(Int)= 0.00122881 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00122881 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61221 0.00043 0.00000 0.00093 0.00076 2.61297 R2 2.66565 0.00053 0.00000 0.00266 0.00230 2.66795 R3 2.05383 0.00002 0.00000 0.00046 0.00046 2.05429 R4 4.34060 -0.00021 0.00000 0.01214 0.01203 4.35263 R5 2.05790 -0.00003 0.00000 -0.00019 -0.00019 2.05771 R6 2.86291 -0.00020 0.00000 -0.00116 -0.00087 2.86204 R7 2.61231 0.00042 0.00000 0.00085 0.00068 2.61298 R8 4.33888 -0.00020 0.00000 0.01340 0.01329 4.35216 R9 2.05791 -0.00003 0.00000 -0.00020 -0.00020 2.05771 R10 2.86298 -0.00021 0.00000 -0.00122 -0.00093 2.86205 R11 2.05382 0.00002 0.00000 0.00047 0.00047 2.05429 R12 2.04429 0.00004 0.00000 -0.00079 -0.00079 2.04350 R13 2.61337 0.00202 0.00000 0.00145 0.00125 2.61462 R14 2.63312 0.00237 0.00000 0.00105 0.00111 2.63423 R15 2.04432 0.00004 0.00000 -0.00081 -0.00081 2.04351 R16 2.63336 0.00234 0.00000 0.00083 0.00089 2.63425 R17 2.07577 -0.00012 0.00000 -0.00033 -0.00033 2.07544 R18 2.07637 -0.00008 0.00000 -0.00007 -0.00007 2.07629 R19 2.94583 -0.00023 0.00000 -0.00340 -0.00266 2.94318 R20 2.07578 -0.00012 0.00000 -0.00033 -0.00033 2.07545 R21 2.07638 -0.00008 0.00000 -0.00009 -0.00009 2.07629 R22 2.68205 -0.00043 0.00000 0.00290 0.00275 2.68481 R23 2.68218 -0.00045 0.00000 0.00277 0.00262 2.68479 R24 2.09379 -0.00178 0.00000 -0.00756 -0.00756 2.08623 R25 2.06340 0.00031 0.00000 0.00360 0.00360 2.06700 A1 2.06933 0.00000 0.00000 -0.00043 -0.00022 2.06911 A2 2.09673 -0.00001 0.00000 -0.00006 -0.00016 2.09657 A3 2.09016 0.00001 0.00000 0.00008 -0.00006 2.09010 A4 1.69412 0.00019 0.00000 0.00443 0.00471 1.69882 A5 2.07563 0.00012 0.00000 0.00223 0.00199 2.07762 A6 2.10742 -0.00025 0.00000 -0.00138 -0.00148 2.10594 A7 1.73728 -0.00006 0.00000 -0.00125 -0.00116 1.73612 A8 1.64598 -0.00013 0.00000 -0.00265 -0.00306 1.64291 A9 2.02429 0.00012 0.00000 -0.00118 -0.00082 2.02347 A10 1.69452 0.00019 0.00000 0.00415 0.00442 1.69894 A11 2.07559 0.00012 0.00000 0.00227 0.00202 2.07761 A12 2.10724 -0.00025 0.00000 -0.00129 -0.00139 2.10585 A13 1.73722 -0.00006 0.00000 -0.00125 -0.00117 1.73605 A14 1.64630 -0.00013 0.00000 -0.00281 -0.00322 1.64307 A15 2.02424 0.00012 0.00000 -0.00112 -0.00076 2.02348 A16 2.06923 0.00001 0.00000 -0.00035 -0.00014 2.06908 A17 2.09019 0.00001 0.00000 0.00005 -0.00009 2.09010 A18 2.09677 -0.00002 0.00000 -0.00009 -0.00018 2.09659 A19 1.54330 0.00031 0.00000 0.00273 0.00252 1.54583 A20 1.86880 -0.00011 0.00000 -0.00071 -0.00063 1.86817 A21 1.77686 0.00025 0.00000 0.00944 0.01081 1.78767 A22 2.22395 -0.00022 0.00000 -0.00342 -0.00292 2.22103 A23 2.04391 0.00009 0.00000 -0.01376 -0.01258 2.03134 A24 1.89313 -0.00009 0.00000 0.01063 0.00840 1.90153 A25 1.86921 -0.00011 0.00000 -0.00103 -0.00094 1.86826 A26 1.54383 0.00030 0.00000 0.00236 0.00215 1.54598 A27 1.77691 0.00024 0.00000 0.00928 0.01066 1.78757 A28 2.22367 -0.00022 0.00000 -0.00322 -0.00271 2.22096 A29 1.89301 -0.00008 0.00000 0.01075 0.00852 1.90153 A30 2.04377 0.00008 0.00000 -0.01364 -0.01245 2.03132 A31 1.92233 -0.00004 0.00000 0.00052 0.00055 1.92288 A32 1.88667 -0.00015 0.00000 -0.00117 -0.00114 1.88553 A33 1.96850 0.00026 0.00000 0.00114 0.00104 1.96954 A34 1.83807 0.00009 0.00000 0.00022 0.00021 1.83828 A35 1.93707 -0.00009 0.00000 -0.00054 -0.00045 1.93662 A36 1.90583 -0.00008 0.00000 -0.00028 -0.00031 1.90553 A37 1.96850 0.00025 0.00000 0.00114 0.00104 1.96954 A38 1.92233 -0.00004 0.00000 0.00049 0.00052 1.92286 A39 1.88672 -0.00014 0.00000 -0.00118 -0.00115 1.88558 A40 1.93710 -0.00009 0.00000 -0.00056 -0.00047 1.93663 A41 1.90580 -0.00007 0.00000 -0.00025 -0.00027 1.90553 A42 1.83802 0.00009 0.00000 0.00025 0.00024 1.83826 A43 1.81933 -0.00055 0.00000 0.03741 0.02908 1.84840 A44 1.81925 -0.00055 0.00000 0.03752 0.02916 1.84841 A45 1.84840 0.00236 0.00000 0.03150 0.02481 1.87321 A46 1.92826 -0.00163 0.00000 -0.01555 -0.01390 1.91436 A47 1.91409 -0.00013 0.00000 -0.00115 0.00045 1.91454 A48 1.92825 -0.00164 0.00000 -0.01557 -0.01391 1.91434 A49 1.91396 -0.00012 0.00000 -0.00101 0.00059 1.91455 A50 1.92925 0.00119 0.00000 0.00282 0.00267 1.93192 D1 -1.15412 -0.00001 0.00000 0.00158 0.00195 -1.15218 D2 -2.98720 -0.00009 0.00000 -0.00025 -0.00010 -2.98730 D3 0.57918 -0.00010 0.00000 0.00089 0.00091 0.58009 D4 1.73953 -0.00002 0.00000 -0.00028 -0.00004 1.73949 D5 -0.09355 -0.00010 0.00000 -0.00211 -0.00209 -0.09564 D6 -2.81035 -0.00011 0.00000 -0.00097 -0.00108 -2.81143 D7 0.00014 0.00000 0.00000 -0.00016 -0.00016 -0.00001 D8 2.89462 -0.00002 0.00000 -0.00191 -0.00203 2.89258 D9 -2.89446 0.00001 0.00000 0.00171 0.00184 -2.89263 D10 0.00001 0.00000 0.00000 -0.00004 -0.00004 -0.00003 D11 -3.03606 -0.00020 0.00000 -0.00407 -0.00397 -3.04003 D12 0.99799 -0.00005 0.00000 -0.00128 -0.00167 0.99632 D13 -0.98734 -0.00002 0.00000 -0.01683 -0.01543 -1.00277 D14 -0.92422 -0.00003 0.00000 -0.00085 -0.00091 -0.92513 D15 3.10982 0.00011 0.00000 0.00194 0.00140 3.11122 D16 1.12450 0.00014 0.00000 -0.01361 -0.01237 1.11214 D17 1.12251 0.00006 0.00000 -0.00288 -0.00264 1.11987 D18 -1.12663 0.00020 0.00000 -0.00010 -0.00034 -1.12697 D19 -3.11195 0.00023 0.00000 -0.01565 -0.01410 -3.12606 D20 -0.54830 0.00003 0.00000 -0.00128 -0.00121 -0.54951 D21 -2.72300 0.00000 0.00000 -0.00177 -0.00176 -2.72476 D22 1.56057 0.00000 0.00000 -0.00168 -0.00168 1.55889 D23 1.21197 0.00012 0.00000 0.00203 0.00216 1.21413 D24 -0.96274 0.00009 0.00000 0.00155 0.00161 -0.96113 D25 -2.96234 0.00009 0.00000 0.00164 0.00169 -2.96066 D26 3.00620 0.00002 0.00000 -0.00097 -0.00089 3.00532 D27 0.83150 -0.00001 0.00000 -0.00145 -0.00144 0.83006 D28 -1.16811 -0.00001 0.00000 -0.00136 -0.00136 -1.16947 D29 1.15424 0.00001 0.00000 -0.00161 -0.00197 1.15227 D30 -1.73927 0.00002 0.00000 0.00013 -0.00010 -1.73938 D31 2.98747 0.00009 0.00000 0.00006 -0.00009 2.98738 D32 0.09396 0.00010 0.00000 0.00180 0.00178 0.09574 D33 -0.57966 0.00010 0.00000 -0.00057 -0.00059 -0.58025 D34 2.81002 0.00011 0.00000 0.00117 0.00128 2.81129 D35 -0.99756 0.00005 0.00000 0.00108 0.00146 -0.99610 D36 3.03649 0.00019 0.00000 0.00386 0.00376 3.04025 D37 0.98780 0.00002 0.00000 0.01658 0.01518 1.00298 D38 -3.10945 -0.00011 0.00000 -0.00210 -0.00156 -3.11101 D39 0.92461 0.00003 0.00000 0.00068 0.00073 0.92534 D40 -1.12409 -0.00014 0.00000 0.01340 0.01216 -1.11193 D41 1.12700 -0.00020 0.00000 -0.00009 0.00015 1.12715 D42 -1.12213 -0.00006 0.00000 0.00269 0.00244 -1.11969 D43 3.11236 -0.00023 0.00000 0.01541 0.01387 3.12623 D44 2.72385 0.00000 0.00000 0.00147 0.00146 2.72531 D45 -1.55969 0.00000 0.00000 0.00136 0.00137 -1.55832 D46 0.54919 -0.00003 0.00000 0.00093 0.00086 0.55005 D47 0.96295 -0.00009 0.00000 -0.00143 -0.00149 0.96145 D48 2.96259 -0.00009 0.00000 -0.00154 -0.00158 2.96100 D49 -1.21172 -0.00013 0.00000 -0.00197 -0.00209 -1.21381 D50 -0.83137 0.00002 0.00000 0.00165 0.00163 -0.82975 D51 1.16827 0.00001 0.00000 0.00154 0.00154 1.16980 D52 -3.00604 -0.00002 0.00000 0.00111 0.00103 -3.00501 D53 -0.00025 0.00000 0.00000 0.00012 0.00012 -0.00013 D54 1.77162 0.00021 0.00000 0.00091 0.00094 1.77256 D55 -1.90569 -0.00019 0.00000 -0.01477 -0.01547 -1.92115 D56 -1.77120 -0.00021 0.00000 -0.00135 -0.00138 -1.77257 D57 0.00067 0.00000 0.00000 -0.00056 -0.00056 0.00012 D58 2.60655 -0.00040 0.00000 -0.01623 -0.01696 2.58959 D59 1.90499 0.00020 0.00000 0.01527 0.01597 1.92096 D60 -2.60632 0.00040 0.00000 0.01606 0.01679 -2.58954 D61 -0.00045 0.00001 0.00000 0.00039 0.00038 -0.00007 D62 2.27579 -0.00139 0.00000 -0.11819 -0.11904 2.15675 D63 -2.36108 -0.00088 0.00000 -0.11347 -0.11369 -2.47477 D64 0.30864 -0.00134 0.00000 -0.12553 -0.12645 0.18219 D65 -2.27554 0.00138 0.00000 0.11799 0.11884 -2.15671 D66 -0.30795 0.00133 0.00000 0.12495 0.12587 -0.18208 D67 2.36073 0.00088 0.00000 0.11375 0.11397 2.47470 D68 -0.00051 0.00000 0.00000 0.00017 0.00017 -0.00034 D69 2.16609 0.00006 0.00000 0.00125 0.00128 2.16737 D70 -2.09847 0.00007 0.00000 0.00109 0.00114 -2.09733 D71 -2.16709 -0.00006 0.00000 -0.00096 -0.00099 -2.16808 D72 -0.00049 0.00000 0.00000 0.00012 0.00012 -0.00037 D73 2.01814 0.00001 0.00000 -0.00004 -0.00003 2.01811 D74 2.09740 -0.00007 0.00000 -0.00076 -0.00081 2.09659 D75 -2.01918 -0.00001 0.00000 0.00031 0.00030 -2.01888 D76 -0.00055 0.00000 0.00000 0.00016 0.00016 -0.00040 D77 0.49793 -0.00142 0.00000 -0.20434 -0.20464 0.29329 D78 -1.59048 0.00003 0.00000 -0.19596 -0.19493 -1.78541 D79 2.56187 -0.00031 0.00000 -0.18853 -0.18953 2.37235 D80 -0.49819 0.00142 0.00000 0.20456 0.20486 -0.29333 D81 1.59022 -0.00002 0.00000 0.19619 0.19516 1.78538 D82 -2.56222 0.00032 0.00000 0.18884 0.18984 -2.37238 Item Value Threshold Converged? Maximum Force 0.002369 0.000450 NO RMS Force 0.000552 0.000300 NO Maximum Displacement 0.360944 0.001800 NO RMS Displacement 0.055215 0.001200 NO Predicted change in Energy=-1.110221D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.786929 0.705613 1.530213 2 6 0 -1.109090 1.366819 0.359338 3 6 0 -1.109158 -1.366706 0.358544 4 6 0 -0.786954 -0.706205 1.529812 5 1 0 -0.320072 1.244863 2.350581 6 1 0 -0.320090 -1.245938 2.349857 7 6 0 0.717077 0.691991 -0.871500 8 1 0 0.388922 1.346936 -1.666941 9 6 0 0.716838 -0.691604 -0.871938 10 1 0 0.388528 -1.345872 -1.667878 11 1 0 -0.972079 -2.445623 0.305289 12 1 0 -0.971899 2.445751 0.306688 13 6 0 -2.115915 -0.778364 -0.607948 14 1 0 -1.944423 -1.171092 -1.619170 15 1 0 -3.113399 -1.139213 -0.321566 16 6 0 -2.115688 0.779098 -0.607691 17 1 0 -1.943704 1.172122 -1.618717 18 1 0 -3.113180 1.140142 -0.321582 19 8 0 1.784042 -1.144712 -0.098011 20 8 0 1.784380 1.144235 -0.097222 21 6 0 2.580852 -0.000445 0.174472 22 1 0 3.468309 -0.000337 -0.482188 23 1 0 2.878821 -0.000861 1.226915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382725 0.000000 3 C 2.402321 2.733524 0.000000 4 C 1.411819 2.402335 1.382731 0.000000 5 H 1.087082 2.145337 3.378041 2.167558 0.000000 6 H 2.167558 3.378045 2.145354 1.087082 2.490801 7 C 2.833804 2.303311 3.014362 3.159646 3.429745 8 H 3.466369 2.519968 3.702794 3.977098 4.080879 9 C 3.159725 3.014491 2.303065 2.833726 3.899963 10 H 3.977195 3.702858 2.519898 3.466433 4.833429 11 H 3.386002 3.815285 1.088893 2.135252 4.269428 12 H 2.135253 1.088893 3.815279 3.386010 2.458558 13 C 2.922350 2.559521 1.514533 2.518207 4.008914 14 H 3.844533 3.324645 2.155756 3.387026 4.922832 15 H 3.499275 3.280407 2.128681 3.004570 4.541680 16 C 2.518260 1.514529 2.559528 2.922427 3.491782 17 H 3.386964 2.155734 3.324406 3.844402 4.289149 18 H 3.004897 2.128711 3.280695 3.499713 3.866894 19 O 3.561560 3.858389 2.937402 3.074429 4.016586 20 O 3.074503 2.937714 3.858123 3.561338 3.229641 21 C 3.698446 3.939449 3.939128 3.698265 3.834267 22 H 4.759746 4.850759 4.850464 4.759586 4.891517 23 H 3.745507 4.304263 4.303903 3.745286 3.612115 6 7 8 9 10 6 H 0.000000 7 C 3.899798 0.000000 8 H 4.833256 1.081372 0.000000 9 C 3.429646 1.383595 2.212511 0.000000 10 H 4.080971 2.212476 2.692809 1.081377 0.000000 11 H 2.458576 3.752692 4.486147 2.704604 2.637061 12 H 4.269422 2.704892 2.637127 3.752864 4.486211 13 C 3.491737 3.202694 3.451460 2.846349 2.778084 14 H 4.289201 3.333717 3.433255 2.805454 2.339996 15 H 3.866583 4.281154 4.500802 3.895379 3.757494 16 C 4.008994 2.846355 2.778042 3.202497 3.451173 17 H 4.922675 2.805106 2.339664 3.333112 3.432495 18 H 4.542171 3.895397 3.757322 4.281030 4.500527 19 O 3.229501 2.260570 3.258253 1.393985 2.110073 20 O 4.016207 1.393975 2.110074 2.260561 3.258221 21 C 3.833930 2.246594 3.163985 2.246603 3.163971 22 H 4.891214 2.863592 3.563904 2.863626 3.563899 23 H 3.611682 3.091363 4.048526 3.091355 4.048511 11 12 13 14 15 11 H 0.000000 12 H 4.891374 0.000000 13 C 2.218583 3.541222 0.000000 14 H 2.504680 4.211447 1.098278 0.000000 15 H 2.585518 4.222877 1.098727 1.746797 0.000000 16 C 3.541213 2.218575 1.557462 2.203557 2.181103 17 H 4.211168 2.504740 2.203567 2.343214 2.897077 18 H 4.223149 2.585425 2.181103 2.896814 2.279354 19 O 3.074284 4.544273 3.950178 4.026918 4.902543 20 O 4.543915 3.074762 4.378302 4.645540 5.408577 21 C 4.315012 4.315484 4.824620 5.006564 5.828151 22 H 5.129970 5.130411 5.639566 5.653412 6.681446 23 H 4.653567 4.654114 5.377603 5.721304 6.292880 16 17 18 19 20 16 C 0.000000 17 H 1.098281 0.000000 18 H 1.098727 1.746784 0.000000 19 O 4.378208 4.645036 5.408634 0.000000 20 O 3.950245 4.026703 4.902698 2.288947 0.000000 21 C 4.824619 5.006202 5.828294 1.420739 1.420732 22 H 5.639529 5.652986 6.681503 2.072183 2.072163 23 H 5.377660 5.721037 6.293156 2.064549 2.064554 21 22 23 21 C 0.000000 22 H 1.103985 0.000000 23 H 1.093810 1.807907 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.817385 -0.706049 1.467039 2 6 0 1.105045 -1.366786 0.286951 3 6 0 1.104697 1.366739 0.287145 4 6 0 0.817195 0.705770 1.467149 5 1 0 0.374949 -1.245664 2.300595 6 1 0 0.374588 1.245138 2.300773 7 6 0 -0.756650 -0.691799 -0.889369 8 1 0 -0.451951 -1.346409 -1.694360 9 6 0 -0.756622 0.691796 -0.889313 10 1 0 -0.451971 1.346400 -1.694333 11 1 0 0.965956 2.445654 0.238337 12 1 0 0.966518 -2.445720 0.237971 13 6 0 2.082660 0.778898 -0.708768 14 1 0 1.881428 1.171961 -1.714364 15 1 0 3.088088 1.139797 -0.451733 16 6 0 2.082664 -0.778564 -0.709068 17 1 0 1.881059 -1.171253 -1.714738 18 1 0 3.088195 -1.139557 -0.452568 19 8 0 -1.800653 1.144463 -0.084151 20 8 0 -1.800640 -1.144484 -0.084181 21 6 0 -2.588936 -0.000024 0.211248 22 1 0 -3.495333 -0.000034 -0.419012 23 1 0 -2.855805 -0.000030 1.272003 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9521538 0.9973232 0.9260054 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.8384799311 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= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Uni 3\Comp\Exercise 2\Method 3 Product\endo\B3ELY_ENDO_TS_afteropt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000115 0.001342 0.000044 Ang= 0.15 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. Keep R1 ints in memory in canonical form, NReq=164758057. 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) = -500.490577272 A.U. after 12 cycles NFock= 12 Conv=0.61D-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 0.000058452 -0.000086628 -0.000111801 2 6 0.000039002 -0.000088375 0.000103540 3 6 0.000034663 0.000087066 0.000104644 4 6 0.000060487 0.000087116 -0.000109956 5 1 -0.000012218 -0.000005607 0.000012282 6 1 -0.000011965 0.000005693 0.000012066 7 6 0.000880014 -0.000323820 0.000326721 8 1 -0.000072760 0.000008642 0.000054372 9 6 0.000875056 0.000323421 0.000322881 10 1 -0.000073922 -0.000009134 0.000055518 11 1 0.000030792 -0.000007327 0.000045136 12 1 0.000030710 0.000007273 0.000045737 13 6 -0.000033383 -0.000069870 -0.000004225 14 1 0.000003093 -0.000019007 -0.000018439 15 1 -0.000008410 -0.000006283 -0.000023431 16 6 -0.000033613 0.000069996 -0.000004128 17 1 0.000002046 0.000018878 -0.000018353 18 1 -0.000008254 0.000006316 -0.000022294 19 8 -0.000928152 0.000137155 0.000150642 20 8 -0.000936531 -0.000131266 0.000150891 21 6 -0.000268307 -0.000004115 -0.001212228 22 1 0.000594527 -0.000001445 0.000268281 23 1 -0.000221327 0.000001319 -0.000127857 ------------------------------------------------------------------- Cartesian Forces: Max 0.001212228 RMS 0.000293355 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000905940 RMS 0.000148151 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 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03892 0.00021 0.00190 0.00411 0.00434 Eigenvalues --- 0.01344 0.01442 0.01497 0.01600 0.02303 Eigenvalues --- 0.02369 0.02528 0.02833 0.03217 0.03482 Eigenvalues --- 0.03606 0.04080 0.04362 0.04642 0.05188 Eigenvalues --- 0.05189 0.05473 0.07199 0.07204 0.07503 Eigenvalues --- 0.07548 0.07941 0.08524 0.09195 0.09436 Eigenvalues --- 0.09533 0.10113 0.10658 0.10959 0.11803 Eigenvalues --- 0.11867 0.12629 0.14564 0.18601 0.18980 Eigenvalues --- 0.23126 0.25514 0.25782 0.25890 0.28657 Eigenvalues --- 0.29155 0.29885 0.30411 0.31510 0.31910 Eigenvalues --- 0.31963 0.32745 0.33964 0.35268 0.35269 Eigenvalues --- 0.35973 0.36064 0.37266 0.38791 0.39081 Eigenvalues --- 0.41527 0.41588 0.43837 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D58 D67 1 0.56187 0.56185 -0.17450 0.17445 0.15638 D63 R13 D33 D3 D46 1 -0.15632 -0.12391 0.11767 -0.11766 -0.11197 RFO step: Lambda0=5.408136203D-07 Lambda=-1.91178169D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00156408 RMS(Int)= 0.00000347 Iteration 2 RMS(Cart)= 0.00000296 RMS(Int)= 0.00000118 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000118 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61297 -0.00010 0.00000 0.00015 0.00015 2.61312 R2 2.66795 -0.00015 0.00000 -0.00072 -0.00072 2.66723 R3 2.05429 0.00000 0.00000 0.00001 0.00001 2.05430 R4 4.35263 -0.00004 0.00000 -0.00410 -0.00410 4.34852 R5 2.05771 0.00001 0.00000 0.00006 0.00006 2.05777 R6 2.86204 0.00002 0.00000 0.00025 0.00025 2.86229 R7 2.61298 -0.00010 0.00000 0.00006 0.00006 2.61304 R8 4.35216 -0.00004 0.00000 -0.00226 -0.00226 4.34990 R9 2.05771 0.00001 0.00000 0.00006 0.00006 2.05777 R10 2.86205 0.00002 0.00000 0.00018 0.00018 2.86223 R11 2.05429 0.00000 0.00000 0.00002 0.00002 2.05431 R12 2.04350 -0.00001 0.00000 0.00004 0.00004 2.04354 R13 2.61462 -0.00030 0.00000 -0.00040 -0.00040 2.61422 R14 2.63423 -0.00091 0.00000 -0.00260 -0.00260 2.63163 R15 2.04351 -0.00001 0.00000 0.00000 0.00000 2.04351 R16 2.63425 -0.00090 0.00000 -0.00282 -0.00282 2.63143 R17 2.07544 0.00002 0.00000 0.00010 0.00010 2.07555 R18 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R19 2.94318 0.00002 0.00000 0.00035 0.00035 2.94353 R20 2.07545 0.00002 0.00000 0.00009 0.00009 2.07554 R21 2.07629 0.00000 0.00000 -0.00001 -0.00001 2.07628 R22 2.68481 -0.00015 0.00000 -0.00026 -0.00026 2.68455 R23 2.68479 -0.00014 0.00000 -0.00033 -0.00033 2.68446 R24 2.08623 0.00032 0.00000 0.00094 0.00094 2.08717 R25 2.06700 -0.00018 0.00000 -0.00043 -0.00043 2.06657 A1 2.06911 0.00000 0.00000 -0.00025 -0.00025 2.06886 A2 2.09657 0.00001 0.00000 0.00023 0.00023 2.09680 A3 2.09010 -0.00001 0.00000 0.00021 0.00021 2.09031 A4 1.69882 -0.00006 0.00000 0.00041 0.00041 1.69924 A5 2.07762 -0.00002 0.00000 -0.00057 -0.00057 2.07705 A6 2.10594 0.00005 0.00000 -0.00012 -0.00012 2.10582 A7 1.73612 0.00001 0.00000 -0.00016 -0.00016 1.73596 A8 1.64291 0.00004 0.00000 0.00098 0.00098 1.64389 A9 2.02347 -0.00002 0.00000 0.00018 0.00018 2.02365 A10 1.69894 -0.00006 0.00000 -0.00005 -0.00005 1.69890 A11 2.07761 -0.00002 0.00000 -0.00053 -0.00053 2.07709 A12 2.10585 0.00005 0.00000 0.00018 0.00018 2.10603 A13 1.73605 0.00001 0.00000 -0.00007 -0.00007 1.73598 A14 1.64307 0.00004 0.00000 0.00047 0.00047 1.64354 A15 2.02348 -0.00002 0.00000 0.00021 0.00021 2.02369 A16 2.06908 0.00000 0.00000 -0.00013 -0.00013 2.06896 A17 2.09010 -0.00001 0.00000 0.00019 0.00019 2.09029 A18 2.09659 0.00001 0.00000 0.00016 0.00016 2.09675 A19 1.54583 0.00000 0.00000 -0.00020 -0.00020 1.54563 A20 1.86817 0.00001 0.00000 0.00031 0.00031 1.86849 A21 1.78767 -0.00024 0.00000 -0.00142 -0.00142 1.78625 A22 2.22103 0.00001 0.00000 -0.00038 -0.00038 2.22065 A23 2.03134 -0.00005 0.00000 0.00073 0.00073 2.03207 A24 1.90153 0.00014 0.00000 0.00029 0.00029 1.90182 A25 1.86826 0.00001 0.00000 -0.00013 -0.00013 1.86814 A26 1.54598 0.00000 0.00000 -0.00086 -0.00086 1.54512 A27 1.78757 -0.00024 0.00000 -0.00135 -0.00135 1.78622 A28 2.22096 0.00001 0.00000 -0.00005 -0.00005 2.22091 A29 1.90153 0.00014 0.00000 0.00039 0.00039 1.90192 A30 2.03132 -0.00004 0.00000 0.00089 0.00089 2.03221 A31 1.92288 0.00001 0.00000 -0.00009 -0.00009 1.92279 A32 1.88553 0.00003 0.00000 0.00044 0.00044 1.88598 A33 1.96954 -0.00005 0.00000 -0.00039 -0.00039 1.96915 A34 1.83828 -0.00002 0.00000 -0.00008 -0.00008 1.83821 A35 1.93662 0.00002 0.00000 0.00012 0.00012 1.93674 A36 1.90553 0.00001 0.00000 0.00002 0.00002 1.90554 A37 1.96954 -0.00005 0.00000 -0.00037 -0.00037 1.96916 A38 1.92286 0.00001 0.00000 -0.00003 -0.00003 1.92282 A39 1.88558 0.00003 0.00000 0.00031 0.00031 1.88589 A40 1.93663 0.00002 0.00000 0.00008 0.00008 1.93671 A41 1.90553 0.00001 0.00000 0.00004 0.00004 1.90557 A42 1.83826 -0.00002 0.00000 0.00001 0.00001 1.83827 A43 1.84840 -0.00020 0.00000 -0.00075 -0.00075 1.84766 A44 1.84841 -0.00020 0.00000 -0.00071 -0.00071 1.84770 A45 1.87321 0.00002 0.00000 0.00001 0.00001 1.87321 A46 1.91436 0.00036 0.00000 0.00368 0.00368 1.91804 A47 1.91454 -0.00027 0.00000 -0.00256 -0.00256 1.91197 A48 1.91434 0.00036 0.00000 0.00370 0.00369 1.91803 A49 1.91455 -0.00027 0.00000 -0.00247 -0.00248 1.91208 A50 1.93192 -0.00020 0.00000 -0.00227 -0.00227 1.92965 D1 -1.15218 -0.00003 0.00000 0.00007 0.00007 -1.15211 D2 -2.98730 0.00001 0.00000 0.00016 0.00016 -2.98714 D3 0.58009 0.00000 0.00000 0.00146 0.00146 0.58155 D4 1.73949 -0.00002 0.00000 0.00098 0.00097 1.74046 D5 -0.09564 0.00002 0.00000 0.00107 0.00107 -0.09457 D6 -2.81143 0.00001 0.00000 0.00236 0.00236 -2.80906 D7 -0.00001 0.00000 0.00000 -0.00008 -0.00008 -0.00009 D8 2.89258 0.00001 0.00000 0.00094 0.00094 2.89352 D9 -2.89263 -0.00001 0.00000 -0.00098 -0.00098 -2.89361 D10 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D11 -3.04003 0.00003 0.00000 -0.00067 -0.00067 -3.04070 D12 0.99632 0.00002 0.00000 -0.00026 -0.00026 0.99606 D13 -1.00277 -0.00003 0.00000 -0.00008 -0.00008 -1.00285 D14 -0.92513 -0.00001 0.00000 -0.00119 -0.00119 -0.92632 D15 3.11122 -0.00002 0.00000 -0.00078 -0.00078 3.11044 D16 1.11214 -0.00007 0.00000 -0.00061 -0.00061 1.11153 D17 1.11987 -0.00002 0.00000 -0.00081 -0.00081 1.11906 D18 -1.12697 -0.00003 0.00000 -0.00040 -0.00040 -1.12737 D19 -3.12606 -0.00009 0.00000 -0.00022 -0.00022 -3.12628 D20 -0.54951 0.00001 0.00000 -0.00186 -0.00186 -0.55137 D21 -2.72476 0.00002 0.00000 -0.00167 -0.00167 -2.72643 D22 1.55889 0.00002 0.00000 -0.00184 -0.00184 1.55706 D23 1.21413 -0.00002 0.00000 -0.00079 -0.00079 1.21333 D24 -0.96113 -0.00002 0.00000 -0.00060 -0.00060 -0.96173 D25 -2.96066 -0.00002 0.00000 -0.00077 -0.00077 -2.96142 D26 3.00532 0.00000 0.00000 -0.00043 -0.00043 3.00488 D27 0.83006 0.00001 0.00000 -0.00024 -0.00024 0.82982 D28 -1.16947 0.00001 0.00000 -0.00041 -0.00041 -1.16987 D29 1.15227 0.00003 0.00000 -0.00025 -0.00025 1.15201 D30 -1.73938 0.00002 0.00000 -0.00128 -0.00128 -1.74065 D31 2.98738 -0.00001 0.00000 -0.00052 -0.00052 2.98686 D32 0.09574 -0.00002 0.00000 -0.00154 -0.00154 0.09420 D33 -0.58025 0.00000 0.00000 -0.00082 -0.00082 -0.58107 D34 2.81129 -0.00001 0.00000 -0.00184 -0.00184 2.80945 D35 -0.99610 -0.00002 0.00000 -0.00044 -0.00044 -0.99654 D36 3.04025 -0.00003 0.00000 -0.00004 -0.00004 3.04020 D37 1.00298 0.00003 0.00000 -0.00065 -0.00065 1.00233 D38 -3.11101 0.00002 0.00000 0.00014 0.00014 -3.11087 D39 0.92534 0.00001 0.00000 0.00054 0.00054 0.92588 D40 -1.11193 0.00007 0.00000 -0.00006 -0.00007 -1.11199 D41 1.12715 0.00004 0.00000 -0.00017 -0.00017 1.12698 D42 -1.11969 0.00002 0.00000 0.00023 0.00023 -1.11946 D43 3.12623 0.00009 0.00000 -0.00037 -0.00038 3.12586 D44 2.72531 -0.00002 0.00000 0.00000 0.00000 2.72531 D45 -1.55832 -0.00002 0.00000 0.00011 0.00011 -1.55821 D46 0.55005 -0.00002 0.00000 0.00019 0.00019 0.55024 D47 0.96145 0.00002 0.00000 -0.00027 -0.00027 0.96119 D48 2.96100 0.00002 0.00000 -0.00016 -0.00016 2.96084 D49 -1.21381 0.00002 0.00000 -0.00008 -0.00008 -1.21388 D50 -0.82975 -0.00001 0.00000 -0.00046 -0.00046 -0.83021 D51 1.16980 -0.00001 0.00000 -0.00036 -0.00036 1.16945 D52 -3.00501 0.00000 0.00000 -0.00027 -0.00027 -3.00528 D53 -0.00013 0.00000 0.00000 0.00041 0.00041 0.00028 D54 1.77256 0.00001 0.00000 -0.00087 -0.00087 1.77169 D55 -1.92115 0.00021 0.00000 0.00185 0.00185 -1.91931 D56 -1.77257 -0.00001 0.00000 0.00059 0.00059 -1.77199 D57 0.00012 0.00000 0.00000 -0.00069 -0.00069 -0.00057 D58 2.58959 0.00019 0.00000 0.00203 0.00203 2.59161 D59 1.92096 -0.00021 0.00000 -0.00094 -0.00094 1.92002 D60 -2.58954 -0.00019 0.00000 -0.00222 -0.00222 -2.59176 D61 -0.00007 0.00000 0.00000 0.00050 0.00050 0.00043 D62 2.15675 0.00015 0.00000 0.00073 0.00074 2.15749 D63 -2.47477 0.00001 0.00000 -0.00003 -0.00003 -2.47481 D64 0.18219 0.00019 0.00000 0.00093 0.00093 0.18312 D65 -2.15671 -0.00015 0.00000 -0.00109 -0.00109 -2.15779 D66 -0.18208 -0.00019 0.00000 -0.00171 -0.00171 -0.18379 D67 2.47470 -0.00001 0.00000 0.00036 0.00036 2.47506 D68 -0.00034 0.00000 0.00000 0.00102 0.00102 0.00068 D69 2.16737 -0.00001 0.00000 0.00076 0.00076 2.16813 D70 -2.09733 -0.00001 0.00000 0.00084 0.00084 -2.09649 D71 -2.16808 0.00001 0.00000 0.00133 0.00133 -2.16675 D72 -0.00037 0.00000 0.00000 0.00107 0.00107 0.00070 D73 2.01811 0.00000 0.00000 0.00115 0.00115 2.01926 D74 2.09659 0.00001 0.00000 0.00134 0.00134 2.09794 D75 -2.01888 0.00000 0.00000 0.00108 0.00108 -2.01780 D76 -0.00040 0.00000 0.00000 0.00116 0.00116 0.00077 D77 0.29329 0.00031 0.00000 0.00228 0.00228 0.29557 D78 -1.78541 -0.00034 0.00000 -0.00421 -0.00421 -1.78962 D79 2.37235 -0.00016 0.00000 -0.00211 -0.00210 2.37024 D80 -0.29333 -0.00031 0.00000 -0.00198 -0.00198 -0.29532 D81 1.78538 0.00034 0.00000 0.00449 0.00450 1.78988 D82 -2.37238 0.00015 0.00000 0.00246 0.00246 -2.36992 Item Value Threshold Converged? Maximum Force 0.000906 0.000450 NO RMS Force 0.000148 0.000300 YES Maximum Displacement 0.011355 0.001800 NO RMS Displacement 0.001564 0.001200 NO Predicted change in Energy=-9.288606D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.785046 0.705323 1.529619 2 6 0 -1.107153 1.366310 0.358515 3 6 0 -1.108036 -1.366429 0.357964 4 6 0 -0.785460 -0.706114 1.529270 5 1 0 -0.318789 1.244679 2.350266 6 1 0 -0.319512 -1.246126 2.349665 7 6 0 0.716677 0.691764 -0.871880 8 1 0 0.387709 1.346222 -1.667415 9 6 0 0.716795 -0.691619 -0.872166 10 1 0 0.387553 -1.346019 -1.667614 11 1 0 -0.970642 -2.445350 0.304972 12 1 0 -0.969380 2.445212 0.306094 13 6 0 -2.115556 -0.778388 -0.608062 14 1 0 -1.944241 -1.170966 -1.619432 15 1 0 -3.112953 -1.139404 -0.321592 16 6 0 -2.115436 0.779261 -0.607368 17 1 0 -1.944768 1.172683 -1.618513 18 1 0 -3.112544 1.140195 -0.319814 19 8 0 1.781790 -1.144394 -0.097684 20 8 0 1.782044 1.144307 -0.097587 21 6 0 2.578787 -0.000116 0.173487 22 1 0 3.470541 -0.000178 -0.478166 23 1 0 2.872812 -0.000252 1.226800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382802 0.000000 3 C 2.401927 2.732739 0.000000 4 C 1.411436 2.401894 1.382762 0.000000 5 H 1.087089 2.145550 3.377878 2.167350 0.000000 6 H 2.167337 3.377851 2.145487 1.087091 2.490805 7 C 2.832411 2.301139 3.013013 3.158480 3.429304 8 H 3.465131 2.517819 3.701066 3.975828 4.080590 9 C 3.158408 3.012712 2.301868 2.832645 3.899455 10 H 3.975587 3.700821 2.517969 3.464896 4.832597 11 H 3.385402 3.814480 1.088924 2.134981 4.269011 12 H 2.134996 1.088926 3.814515 3.385387 2.458290 13 C 2.922556 2.559468 1.514627 2.518446 4.009099 14 H 3.844569 3.324268 2.155816 3.387210 4.923001 15 H 3.499878 3.280911 2.129091 3.005105 4.542029 16 C 2.518356 1.514659 2.559435 2.922396 3.491727 17 H 3.387346 2.155859 3.324706 3.844790 4.289545 18 H 3.004457 2.129049 3.280336 3.499041 3.865917 19 O 3.557838 3.854574 2.933940 3.070805 4.014045 20 O 3.070905 2.933390 3.855371 3.558483 3.227315 21 C 3.694876 3.935417 3.936178 3.695231 3.831948 22 H 4.758041 4.850011 4.850682 4.758328 4.889654 23 H 3.737575 4.296689 4.297495 3.738006 3.605322 6 7 8 9 10 6 H 0.000000 7 C 3.899674 0.000000 8 H 4.832946 1.081393 0.000000 9 C 3.429520 1.383383 2.212129 0.000000 10 H 4.080251 2.212256 2.692241 1.081377 0.000000 11 H 2.458226 3.751468 4.484579 2.703455 2.635207 12 H 4.269015 2.702774 2.635187 3.751159 4.484442 13 C 3.491805 3.201951 3.450005 2.845960 2.776762 14 H 4.289420 3.333028 3.431694 2.805225 2.338851 15 H 3.866564 4.280427 4.499357 3.894947 3.756063 16 C 4.008938 2.845784 2.776848 3.202364 3.450491 17 H 4.923264 2.805714 2.339435 3.334152 3.433073 18 H 4.541109 3.894714 3.756361 4.280709 4.499834 19 O 3.227280 2.259496 3.257404 1.392495 2.109319 20 O 4.014941 1.392599 2.109336 2.259503 3.257501 21 C 3.832548 2.244759 3.162652 2.244678 3.162691 22 H 4.890145 2.866629 3.568046 2.866434 3.568037 23 H 3.606101 3.087437 4.045394 3.087403 4.045397 11 12 13 14 15 11 H 0.000000 12 H 4.890563 0.000000 13 C 2.218833 3.541328 0.000000 14 H 2.505051 4.211264 1.098333 0.000000 15 H 2.586035 4.223549 1.098725 1.746790 0.000000 16 C 3.541332 2.218840 1.557650 2.203852 2.181280 17 H 4.211754 2.504960 2.203828 2.343649 2.896965 18 H 4.223060 2.586114 2.181292 2.897483 2.279600 19 O 3.070912 4.540621 3.947626 4.024888 4.899864 20 O 4.541473 3.070122 4.375915 4.643458 5.406155 21 C 4.312181 4.311229 4.822176 5.004320 5.825717 22 H 5.129939 5.129122 5.641539 5.656243 6.683168 23 H 4.647625 4.646551 5.371781 5.716258 6.286857 16 17 18 19 20 16 C 0.000000 17 H 1.098327 0.000000 18 H 1.098720 1.746819 0.000000 19 O 4.375911 4.644243 5.405848 0.000000 20 O 3.947593 4.025313 4.899632 2.288701 0.000000 21 C 4.822125 5.004924 5.825367 1.420602 1.420558 22 H 5.641574 5.656992 6.683003 2.075061 2.075020 23 H 5.371633 5.716700 6.286265 2.062438 2.062473 21 22 23 21 C 0.000000 22 H 1.104481 0.000000 23 H 1.093581 1.806707 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.814942 -0.705295 1.467201 2 6 0 1.102715 -1.366305 0.287204 3 6 0 1.103581 1.366434 0.286574 4 6 0 0.815345 0.706141 1.466814 5 1 0 0.372847 -1.244635 2.301124 6 1 0 0.373552 1.246170 2.300454 7 6 0 -0.756265 -0.691782 -0.889423 8 1 0 -0.450668 -1.346255 -1.694212 9 6 0 -0.756391 0.691601 -0.889732 10 1 0 -0.450517 1.345986 -1.694468 11 1 0 0.964699 2.445354 0.237596 12 1 0 0.963469 -2.445208 0.238849 13 6 0 2.082463 0.778374 -0.708448 14 1 0 1.881689 1.170932 -1.714392 15 1 0 3.087800 1.139394 -0.451232 16 6 0 2.082364 -0.779275 -0.707721 17 1 0 1.882242 -1.172716 -1.713443 18 1 0 3.087443 -1.140205 -0.449398 19 8 0 -1.798317 1.144392 -0.084491 20 8 0 -1.798569 -1.144309 -0.084343 21 6 0 -2.587056 0.000119 0.209859 22 1 0 -3.497458 0.000169 -0.415477 23 1 0 -2.850199 0.000276 1.271309 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9528269 0.9986175 0.9271231 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.0793482663 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= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Uni 3\Comp\Exercise 2\Method 3 Product\endo\B3ELY_ENDO_TS_afteropt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000174 0.000181 0.000065 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=164758057. 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) = -500.490585933 A.U. after 9 cycles NFock= 9 Conv=0.40D-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 -0.000001597 0.000021774 -0.000008573 2 6 -0.000002046 0.000009494 0.000019819 3 6 0.000013620 -0.000016232 0.000006911 4 6 -0.000006678 -0.000018038 0.000003832 5 1 0.000021623 -0.000002906 -0.000013492 6 1 0.000018943 0.000002213 -0.000012433 7 6 -0.000081118 -0.000032406 -0.000154110 8 1 -0.000016067 -0.000008731 -0.000006170 9 6 -0.000126300 0.000035172 -0.000135212 10 1 -0.000011836 0.000011009 -0.000011681 11 1 -0.000012318 -0.000002526 0.000015018 12 1 -0.000006759 0.000001338 0.000011645 13 6 0.000009198 -0.000005774 -0.000009923 14 1 0.000002937 0.000004437 0.000001840 15 1 0.000003909 -0.000005398 -0.000000990 16 6 0.000021814 0.000008791 -0.000009814 17 1 0.000003320 -0.000004141 0.000000891 18 1 0.000002372 0.000005102 -0.000001694 19 8 0.000029585 0.000047997 0.000092907 20 8 -0.000007229 -0.000044395 0.000095841 21 6 0.000130393 -0.000007267 0.000116593 22 1 -0.000017061 -0.000001976 -0.000028931 23 1 0.000031293 0.000002464 0.000027726 ------------------------------------------------------------------- Cartesian Forces: Max 0.000154110 RMS 0.000043212 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000147054 RMS 0.000025700 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 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03903 -0.00038 0.00191 0.00410 0.00503 Eigenvalues --- 0.01344 0.01457 0.01498 0.01622 0.02278 Eigenvalues --- 0.02369 0.02528 0.02894 0.03185 0.03482 Eigenvalues --- 0.03606 0.04080 0.04362 0.04642 0.05172 Eigenvalues --- 0.05189 0.05478 0.07003 0.07199 0.07490 Eigenvalues --- 0.07503 0.07953 0.08524 0.09097 0.09436 Eigenvalues --- 0.09621 0.10303 0.10657 0.10958 0.11809 Eigenvalues --- 0.11868 0.12628 0.14564 0.18600 0.18973 Eigenvalues --- 0.23121 0.25501 0.25800 0.25890 0.28659 Eigenvalues --- 0.29151 0.29884 0.30414 0.31510 0.31908 Eigenvalues --- 0.31953 0.32780 0.34002 0.35269 0.35272 Eigenvalues --- 0.35973 0.36064 0.38013 0.38791 0.39334 Eigenvalues --- 0.41527 0.41571 0.43837 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D60 D63 1 0.56723 0.56529 0.16937 -0.16898 -0.15483 D67 R13 D3 D33 D54 1 0.15463 -0.12139 -0.11657 0.11633 -0.11452 RFO step: Lambda0=2.665166421D-10 Lambda=-3.76034052D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05905572 RMS(Int)= 0.00216854 Iteration 2 RMS(Cart)= 0.00258178 RMS(Int)= 0.00067835 Iteration 3 RMS(Cart)= 0.00000290 RMS(Int)= 0.00067835 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00067835 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61312 -0.00002 0.00000 0.00410 0.00442 2.61754 R2 2.66723 0.00001 0.00000 0.00086 0.00155 2.66877 R3 2.05430 0.00000 0.00000 -0.00047 -0.00047 2.05383 R4 4.34852 -0.00002 0.00000 -0.11657 -0.11657 4.23195 R5 2.05777 0.00000 0.00000 0.00006 0.00006 2.05784 R6 2.86229 0.00000 0.00000 0.00392 0.00376 2.86605 R7 2.61304 -0.00001 0.00000 -0.00613 -0.00579 2.60725 R8 4.34990 -0.00002 0.00000 0.10690 0.10679 4.45668 R9 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R10 2.86223 0.00000 0.00000 -0.00461 -0.00481 2.85742 R11 2.05431 0.00000 0.00000 0.00011 0.00011 2.05442 R12 2.04354 0.00000 0.00000 0.00209 0.00209 2.04563 R13 2.61422 -0.00007 0.00000 -0.00286 -0.00333 2.61089 R14 2.63163 0.00013 0.00000 0.02154 0.02147 2.65310 R15 2.04351 0.00001 0.00000 -0.00232 -0.00232 2.04119 R16 2.63143 0.00015 0.00000 -0.00783 -0.00793 2.62351 R17 2.07555 0.00000 0.00000 0.00135 0.00135 2.07690 R18 2.07629 0.00000 0.00000 0.00052 0.00052 2.07681 R19 2.94353 0.00003 0.00000 0.00138 0.00089 2.94442 R20 2.07554 0.00000 0.00000 -0.00163 -0.00163 2.07391 R21 2.07628 0.00000 0.00000 -0.00062 -0.00062 2.07566 R22 2.68455 0.00003 0.00000 0.00687 0.00708 2.69163 R23 2.68446 0.00004 0.00000 -0.00668 -0.00647 2.67799 R24 2.08717 0.00000 0.00000 0.00072 0.00072 2.08789 R25 2.06657 0.00003 0.00000 0.00109 0.00109 2.06766 A1 2.06886 0.00000 0.00000 -0.00789 -0.00848 2.06038 A2 2.09680 -0.00001 0.00000 0.00461 0.00489 2.10169 A3 2.09031 0.00000 0.00000 0.00211 0.00243 2.09274 A4 1.69924 -0.00001 0.00000 0.02625 0.02673 1.72597 A5 2.07705 -0.00001 0.00000 -0.00374 -0.00383 2.07322 A6 2.10582 0.00001 0.00000 -0.02099 -0.02294 2.08289 A7 1.73596 0.00001 0.00000 -0.00744 -0.00729 1.72868 A8 1.64389 -0.00001 0.00000 0.03696 0.03698 1.68087 A9 2.02365 0.00001 0.00000 0.00134 0.00146 2.02511 A10 1.69890 -0.00002 0.00000 -0.03310 -0.03256 1.66634 A11 2.07709 -0.00001 0.00000 -0.00035 -0.00048 2.07660 A12 2.10603 0.00001 0.00000 0.02235 0.02028 2.12631 A13 1.73598 0.00001 0.00000 0.00879 0.00904 1.74502 A14 1.64354 -0.00001 0.00000 -0.03315 -0.03326 1.61028 A15 2.02369 0.00001 0.00000 0.00223 0.00242 2.02611 A16 2.06896 0.00000 0.00000 0.00802 0.00744 2.07639 A17 2.09029 0.00000 0.00000 -0.00152 -0.00118 2.08911 A18 2.09675 -0.00001 0.00000 -0.00559 -0.00533 2.09142 A19 1.54563 0.00001 0.00000 0.04263 0.04338 1.58901 A20 1.86849 0.00001 0.00000 0.02820 0.02695 1.89544 A21 1.78625 -0.00004 0.00000 -0.02120 -0.02034 1.76591 A22 2.22065 0.00000 0.00000 -0.01604 -0.01728 2.20337 A23 2.03207 0.00003 0.00000 -0.00503 -0.00521 2.02686 A24 1.90182 -0.00002 0.00000 -0.00833 -0.00861 1.89322 A25 1.86814 0.00001 0.00000 -0.02680 -0.02796 1.84018 A26 1.54512 0.00001 0.00000 -0.04169 -0.04063 1.50450 A27 1.78622 -0.00003 0.00000 -0.00616 -0.00531 1.78091 A28 2.22091 0.00000 0.00000 0.02230 0.02083 2.24174 A29 1.90192 -0.00003 0.00000 0.00376 0.00277 1.90469 A30 2.03221 0.00003 0.00000 0.01587 0.01485 2.04705 A31 1.92279 0.00000 0.00000 -0.00478 -0.00373 1.91907 A32 1.88598 0.00000 0.00000 0.01057 0.01160 1.89757 A33 1.96915 0.00000 0.00000 -0.00148 -0.00481 1.96434 A34 1.83821 0.00000 0.00000 -0.00553 -0.00603 1.83218 A35 1.93674 0.00000 0.00000 0.00252 0.00330 1.94003 A36 1.90554 0.00000 0.00000 -0.00129 -0.00008 1.90546 A37 1.96916 0.00000 0.00000 0.00108 -0.00242 1.96674 A38 1.92282 0.00000 0.00000 0.00495 0.00613 1.92896 A39 1.88589 0.00000 0.00000 -0.01021 -0.00924 1.87665 A40 1.93671 0.00000 0.00000 -0.00261 -0.00168 1.93503 A41 1.90557 0.00000 0.00000 0.00073 0.00185 1.90742 A42 1.83827 0.00000 0.00000 0.00613 0.00561 1.84387 A43 1.84766 0.00007 0.00000 -0.00135 -0.00213 1.84553 A44 1.84770 0.00008 0.00000 0.00423 0.00357 1.85127 A45 1.87321 -0.00010 0.00000 -0.00621 -0.00645 1.86676 A46 1.91804 0.00000 0.00000 0.00184 0.00188 1.91991 A47 1.91197 0.00004 0.00000 -0.00660 -0.00650 1.90547 A48 1.91803 0.00001 0.00000 0.00181 0.00188 1.91991 A49 1.91208 0.00004 0.00000 0.00878 0.00881 1.92089 A50 1.92965 0.00000 0.00000 0.00020 0.00018 1.92984 D1 -1.15211 0.00000 0.00000 -0.01595 -0.01569 -1.16780 D2 -2.98714 0.00000 0.00000 -0.02212 -0.02228 -3.00942 D3 0.58155 -0.00001 0.00000 0.03937 0.03863 0.62018 D4 1.74046 -0.00001 0.00000 -0.02091 -0.02049 1.71997 D5 -0.09457 -0.00001 0.00000 -0.02708 -0.02709 -0.12165 D6 -2.80906 -0.00002 0.00000 0.03441 0.03383 -2.77524 D7 -0.00009 0.00000 0.00000 0.00016 0.00018 0.00009 D8 2.89352 -0.00001 0.00000 0.00346 0.00365 2.89717 D9 -2.89361 0.00001 0.00000 0.00473 0.00459 -2.88902 D10 0.00000 0.00000 0.00000 0.00803 0.00805 0.00805 D11 -3.04070 0.00000 0.00000 -0.05236 -0.05190 -3.09260 D12 0.99606 0.00000 0.00000 -0.05716 -0.05788 0.93819 D13 -1.00285 0.00004 0.00000 -0.04936 -0.04926 -1.05211 D14 -0.92632 -0.00001 0.00000 -0.05098 -0.05044 -0.97676 D15 3.11044 -0.00001 0.00000 -0.05578 -0.05642 3.05402 D16 1.11153 0.00002 0.00000 -0.04797 -0.04780 1.06373 D17 1.11906 0.00000 0.00000 -0.04254 -0.04175 1.07731 D18 -1.12737 0.00000 0.00000 -0.04734 -0.04773 -1.17510 D19 -3.12628 0.00003 0.00000 -0.03953 -0.03911 3.11779 D20 -0.55137 0.00001 0.00000 -0.12588 -0.12576 -0.67713 D21 -2.72643 0.00001 0.00000 -0.12703 -0.12646 -2.85289 D22 1.55706 0.00001 0.00000 -0.13127 -0.13120 1.42585 D23 1.21333 -0.00001 0.00000 -0.07611 -0.07679 1.13654 D24 -0.96173 -0.00001 0.00000 -0.07726 -0.07749 -1.03922 D25 -2.96142 -0.00001 0.00000 -0.08150 -0.08223 -3.04366 D26 3.00488 0.00000 0.00000 -0.06521 -0.06545 2.93943 D27 0.82982 0.00000 0.00000 -0.06636 -0.06615 0.76367 D28 -1.16987 0.00000 0.00000 -0.07060 -0.07089 -1.24077 D29 1.15201 -0.00001 0.00000 -0.01324 -0.01361 1.13840 D30 -1.74065 0.00000 0.00000 -0.01715 -0.01769 -1.75835 D31 2.98686 0.00000 0.00000 -0.02314 -0.02277 2.96409 D32 0.09420 0.00001 0.00000 -0.02706 -0.02685 0.06734 D33 -0.58107 0.00001 0.00000 0.04154 0.04231 -0.53876 D34 2.80945 0.00002 0.00000 0.03762 0.03824 2.84768 D35 -0.99654 0.00000 0.00000 -0.05956 -0.05896 -1.05551 D36 3.04020 0.00000 0.00000 -0.06215 -0.06240 2.97781 D37 1.00233 -0.00004 0.00000 -0.06826 -0.06841 0.93392 D38 -3.11087 0.00001 0.00000 -0.05239 -0.05188 3.12044 D39 0.92588 0.00001 0.00000 -0.05498 -0.05531 0.87056 D40 -1.11199 -0.00003 0.00000 -0.06109 -0.06133 -1.17332 D41 1.12698 0.00000 0.00000 -0.04870 -0.04837 1.07861 D42 -1.11946 0.00000 0.00000 -0.05129 -0.05180 -1.17126 D43 3.12586 -0.00004 0.00000 -0.05740 -0.05782 3.06804 D44 2.72531 -0.00001 0.00000 -0.12948 -0.13005 2.59527 D45 -1.55821 -0.00001 0.00000 -0.13272 -0.13280 -1.69101 D46 0.55024 -0.00001 0.00000 -0.12803 -0.12801 0.42224 D47 0.96119 0.00001 0.00000 -0.07423 -0.07404 0.88715 D48 2.96084 0.00001 0.00000 -0.07747 -0.07679 2.88406 D49 -1.21388 0.00001 0.00000 -0.07279 -0.07200 -1.28588 D50 -0.83021 0.00000 0.00000 -0.06748 -0.06757 -0.89778 D51 1.16945 -0.00001 0.00000 -0.07072 -0.07032 1.09913 D52 -3.00528 0.00000 0.00000 -0.06603 -0.06553 -3.07081 D53 0.00028 0.00000 0.00000 0.06807 0.06813 0.06840 D54 1.77169 0.00002 0.00000 0.00014 -0.00070 1.77099 D55 -1.91931 0.00004 0.00000 0.08624 0.08612 -1.83319 D56 -1.77199 -0.00002 0.00000 -0.00521 -0.00436 -1.77635 D57 -0.00057 0.00000 0.00000 -0.07314 -0.07318 -0.07376 D58 2.59161 0.00002 0.00000 0.01297 0.01363 2.60525 D59 1.92002 -0.00005 0.00000 0.05339 0.05348 1.97350 D60 -2.59176 -0.00003 0.00000 -0.01454 -0.01534 -2.60710 D61 0.00043 -0.00001 0.00000 0.07156 0.07147 0.07191 D62 2.15749 0.00000 0.00000 -0.02335 -0.02418 2.13331 D63 -2.47481 -0.00001 0.00000 0.01328 0.01362 -2.46118 D64 0.18312 0.00001 0.00000 -0.04197 -0.04178 0.14134 D65 -2.15779 0.00001 0.00000 -0.03819 -0.03738 -2.19517 D66 -0.18379 0.00000 0.00000 -0.06977 -0.07016 -0.25396 D67 2.47506 0.00001 0.00000 0.00868 0.00836 2.48342 D68 0.00068 0.00000 0.00000 0.15822 0.15806 0.15874 D69 2.16813 0.00000 0.00000 0.16353 0.16304 2.33117 D70 -2.09649 0.00000 0.00000 0.16992 0.16999 -1.92650 D71 -2.16675 0.00000 0.00000 0.16369 0.16404 -2.00271 D72 0.00070 0.00000 0.00000 0.16901 0.16902 0.16972 D73 2.01926 0.00000 0.00000 0.17539 0.17597 2.19523 D74 2.09794 0.00000 0.00000 0.16972 0.16953 2.26747 D75 -2.01780 0.00000 0.00000 0.17504 0.17451 -1.84328 D76 0.00077 0.00000 0.00000 0.18142 0.18146 0.18223 D77 0.29557 -0.00001 0.00000 0.04303 0.04306 0.33863 D78 -1.78962 0.00004 0.00000 0.04349 0.04356 -1.74606 D79 2.37024 0.00000 0.00000 0.04631 0.04632 2.41656 D80 -0.29532 0.00001 0.00000 -0.00048 -0.00043 -0.29575 D81 1.78988 -0.00004 0.00000 -0.00092 -0.00094 1.78894 D82 -2.36992 -0.00001 0.00000 0.00615 0.00625 -2.36367 Item Value Threshold Converged? Maximum Force 0.000147 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.275646 0.001800 NO RMS Displacement 0.058989 0.001200 NO Predicted change in Energy=-1.115953D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.748782 0.691424 1.519630 2 6 0 -1.049886 1.350467 0.339114 3 6 0 -1.162994 -1.378949 0.367490 4 6 0 -0.809445 -0.719510 1.526673 5 1 0 -0.253485 1.216557 2.332122 6 1 0 -0.366031 -1.273558 2.350270 7 6 0 0.690341 0.665913 -0.893012 8 1 0 0.364426 1.274128 -1.727074 9 6 0 0.738972 -0.714420 -0.858425 10 1 0 0.410999 -1.417003 -1.610444 11 1 0 -1.049387 -2.460905 0.320380 12 1 0 -0.887236 2.425729 0.282620 13 6 0 -2.103823 -0.764473 -0.644265 14 1 0 -1.844789 -1.109341 -1.655145 15 1 0 -3.116965 -1.150079 -0.463558 16 6 0 -2.127700 0.791689 -0.569897 17 1 0 -2.052083 1.232194 -1.572227 18 1 0 -3.097832 1.121138 -0.173948 19 8 0 1.774812 -1.112419 -0.024153 20 8 0 1.767439 1.167872 -0.145349 21 6 0 2.573373 0.048962 0.181420 22 1 0 3.461371 0.018128 -0.475261 23 1 0 2.873898 0.097055 1.232397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385143 0.000000 3 C 2.405294 2.731906 0.000000 4 C 1.412255 2.398523 1.379696 0.000000 5 H 1.086842 2.150411 3.379886 2.169376 0.000000 6 H 2.167398 3.376080 2.139550 1.087151 2.492723 7 C 2.809371 2.239450 3.034003 3.166011 3.405217 8 H 3.481360 2.505042 3.709316 3.992422 4.106361 9 C 3.137667 2.982930 2.358376 2.843644 3.859175 10 H 3.948154 3.686984 2.528067 3.437657 4.787588 11 H 3.386110 3.811419 1.088924 2.131941 4.266648 12 H 2.134755 1.088960 3.815602 3.383230 2.462558 13 C 2.939084 2.559451 1.512081 2.527926 4.025805 14 H 3.810930 3.264904 2.151415 3.368660 4.882657 15 H 3.596173 3.342130 2.135656 3.077508 4.649334 16 C 2.505513 1.516647 2.553629 2.901228 3.480647 17 H 3.398618 2.161391 3.372098 3.867360 4.298736 18 H 2.927610 2.123654 3.207365 3.393643 3.792071 19 O 3.464916 3.765195 2.975756 3.039378 3.884604 20 O 3.054590 2.864500 3.916214 3.605301 3.197556 21 C 3.638719 3.853153 4.004246 3.720714 3.738974 22 H 4.707260 4.773863 4.903753 4.774067 4.808096 23 H 3.682334 4.214864 4.384421 3.784229 3.499029 6 7 8 9 10 6 H 0.000000 7 C 3.923818 0.000000 8 H 4.863025 1.082500 0.000000 9 C 3.439388 1.381623 2.202081 0.000000 10 H 4.038763 2.220648 2.694060 1.080149 0.000000 11 H 2.448922 3.778355 4.487918 2.763696 2.636388 12 H 4.269843 2.639662 2.632815 3.715788 4.476126 13 C 3.499476 3.148846 3.379441 2.851290 2.771936 14 H 4.272826 3.187359 3.250650 2.732499 2.277111 15 H 3.937070 4.240028 4.426436 3.900509 3.719292 16 C 3.986991 2.839292 2.789713 3.251065 3.522223 17 H 4.950510 2.881474 2.421828 3.476897 3.617524 18 H 4.423685 3.882594 3.797741 4.307998 4.562629 19 O 3.201103 2.256870 3.253419 1.388300 2.114019 20 O 4.091502 1.403960 2.116977 2.260364 3.266193 21 C 3.884980 2.254073 3.165885 2.242556 3.167916 22 H 4.929613 2.876239 3.568703 2.845153 3.557107 23 H 3.691254 3.099821 4.054802 3.096440 4.054626 11 12 13 14 15 11 H 0.000000 12 H 4.889470 0.000000 13 C 2.218165 3.537880 0.000000 14 H 2.522319 4.143497 1.099050 0.000000 15 H 2.570546 4.279589 1.099002 1.743551 0.000000 16 C 3.540441 2.221627 1.558121 2.207197 2.181837 17 H 4.269232 2.494364 2.202378 2.352155 2.835197 18 H 4.155902 2.607134 2.182838 2.956197 2.289687 19 O 3.148526 4.438368 3.943274 3.970095 4.911617 20 O 4.617297 2.968613 4.355404 4.529170 5.415862 21 C 4.409437 4.199414 4.818672 4.922885 5.850953 22 H 5.208223 5.028052 5.622491 5.551455 6.681269 23 H 4.771488 4.524481 5.389044 5.662093 6.349965 16 17 18 19 20 16 C 0.000000 17 H 1.097464 0.000000 18 H 1.098393 1.749602 0.000000 19 O 4.376422 4.747512 5.362264 0.000000 20 O 3.936224 4.077851 4.865579 2.283522 0.000000 21 C 4.818320 5.086272 5.782596 1.424348 1.417134 22 H 5.643143 5.751127 6.658120 2.079932 2.073683 23 H 5.361601 5.780981 6.219977 2.061489 2.066176 21 22 23 21 C 0.000000 22 H 1.104862 0.000000 23 H 1.094158 1.807609 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.756628 -0.619000 1.498551 2 6 0 1.016118 -1.349417 0.350606 3 6 0 1.181965 1.374392 0.221476 4 6 0 0.844367 0.788561 1.424136 5 1 0 0.271430 -1.087368 2.350865 6 1 0 0.431897 1.397004 2.225114 7 6 0 -0.740356 -0.699821 -0.877385 8 1 0 -0.446618 -1.360520 -1.682991 9 6 0 -0.761769 0.680978 -0.920019 10 1 0 -0.438947 1.333299 -1.718132 11 1 0 1.087913 2.454081 0.115741 12 1 0 0.831640 -2.422604 0.359006 13 6 0 2.085853 0.684879 -0.775493 14 1 0 1.808788 0.977566 -1.797981 15 1 0 3.110290 1.059249 -0.640659 16 6 0 2.081834 -0.864799 -0.613558 17 1 0 1.973316 -1.359346 -1.587249 18 1 0 3.054900 -1.191217 -0.222325 19 8 0 -1.769097 1.146361 -0.085701 20 8 0 -1.808220 -1.136811 -0.077504 21 6 0 -2.584411 0.014946 0.204008 22 1 0 -3.487463 0.026940 -0.432447 23 1 0 -2.859990 0.032196 1.262753 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9583828 1.0030365 0.9310639 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.7874285679 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= 189 RedAO= T EigKep= 1.10D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Uni 3\Comp\Exercise 2\Method 3 Product\endo\B3ELY_ENDO_TS_afteropt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999637 0.025410 0.002009 0.008745 Ang= 3.09 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. Keep R1 ints in memory in canonical form, NReq=164758057. 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) = -500.490236565 A.U. after 12 cycles NFock= 12 Conv=0.42D-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 0.000497169 -0.000582936 -0.000338566 2 6 -0.001468747 0.000154273 0.000794101 3 6 0.000850446 -0.000937607 -0.000642874 4 6 -0.000350640 0.000899895 0.000916892 5 1 0.000211258 -0.000135004 -0.000043560 6 1 -0.000157243 0.000010479 0.000137145 7 6 0.004302023 0.001761981 0.000585650 8 1 0.000290007 0.000377667 0.000384431 9 6 -0.001247695 -0.001188355 0.002980997 10 1 0.000575722 -0.000087260 -0.000204462 11 1 -0.000375295 -0.000083494 0.000057697 12 1 0.000183340 -0.000029807 -0.000299459 13 6 -0.000963381 0.001041682 -0.000193198 14 1 -0.000152841 0.000146618 -0.000078035 15 1 0.000007720 0.000197518 0.000288522 16 6 0.000716049 -0.000665800 -0.000302845 17 1 0.000145675 -0.000105703 -0.000215632 18 1 -0.000221417 -0.000205832 -0.000140340 19 8 0.002250604 -0.000355809 -0.001486271 20 8 -0.002616252 0.001036192 -0.001119668 21 6 -0.001882869 -0.001267006 -0.000675348 22 1 -0.000247450 -0.000291017 0.000005244 23 1 -0.000346183 0.000309324 -0.000410420 ------------------------------------------------------------------- Cartesian Forces: Max 0.004302023 RMS 0.000995808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003356612 RMS 0.000477351 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 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03901 0.00033 0.00241 0.00419 0.00503 Eigenvalues --- 0.01343 0.01458 0.01499 0.01622 0.02277 Eigenvalues --- 0.02372 0.02528 0.02893 0.03185 0.03496 Eigenvalues --- 0.03604 0.04078 0.04362 0.04637 0.05169 Eigenvalues --- 0.05181 0.05471 0.07004 0.07193 0.07488 Eigenvalues --- 0.07503 0.07953 0.08522 0.09081 0.09436 Eigenvalues --- 0.09622 0.10297 0.10657 0.10959 0.11805 Eigenvalues --- 0.11866 0.12614 0.14545 0.18519 0.18953 Eigenvalues --- 0.23067 0.25486 0.25758 0.25833 0.28627 Eigenvalues --- 0.29094 0.29882 0.30411 0.31505 0.31904 Eigenvalues --- 0.31951 0.32781 0.34001 0.35269 0.35272 Eigenvalues --- 0.35972 0.36064 0.38029 0.38791 0.39346 Eigenvalues --- 0.41505 0.41544 0.43828 Eigenvectors required to have negative eigenvalues: R4 R8 D60 D58 D63 1 0.56877 0.56358 -0.17031 0.16832 -0.15720 D67 R13 D54 D33 D3 1 0.15247 -0.12108 -0.11834 0.11766 -0.11524 RFO step: Lambda0=5.100713337D-08 Lambda=-5.69943311D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02637784 RMS(Int)= 0.00055942 Iteration 2 RMS(Cart)= 0.00056423 RMS(Int)= 0.00029717 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00029717 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61754 0.00018 0.00000 -0.00514 -0.00503 2.61251 R2 2.66877 -0.00035 0.00000 -0.00207 -0.00181 2.66696 R3 2.05383 0.00000 0.00000 0.00052 0.00052 2.05435 R4 4.23195 0.00034 0.00000 0.10937 0.10936 4.34131 R5 2.05784 0.00001 0.00000 -0.00035 -0.00035 2.05749 R6 2.86605 0.00006 0.00000 -0.00356 -0.00361 2.86243 R7 2.60725 0.00085 0.00000 0.00680 0.00694 2.61419 R8 4.45668 0.00041 0.00000 -0.10008 -0.10013 4.35656 R9 2.05777 0.00004 0.00000 0.00034 0.00034 2.05811 R10 2.85742 0.00079 0.00000 0.00567 0.00561 2.86302 R11 2.05442 0.00004 0.00000 -0.00025 -0.00025 2.05417 R12 2.04563 -0.00017 0.00000 -0.00213 -0.00213 2.04350 R13 2.61089 0.00184 0.00000 0.00431 0.00435 2.61524 R14 2.65310 -0.00336 0.00000 -0.02159 -0.02156 2.63154 R15 2.04119 0.00002 0.00000 0.00239 0.00239 2.04357 R16 2.62351 -0.00078 0.00000 0.00887 0.00894 2.63244 R17 2.07690 -0.00001 0.00000 -0.00046 -0.00046 2.07645 R18 2.07681 -0.00003 0.00000 -0.00086 -0.00086 2.07595 R19 2.94442 -0.00096 0.00000 -0.00193 -0.00209 2.94233 R20 2.07391 0.00016 0.00000 0.00076 0.00076 2.07467 R21 2.07566 0.00008 0.00000 0.00106 0.00106 2.07672 R22 2.69163 -0.00131 0.00000 -0.00890 -0.00899 2.68263 R23 2.67799 0.00039 0.00000 0.00827 0.00814 2.68613 R24 2.08789 -0.00019 0.00000 -0.00067 -0.00067 2.08721 R25 2.06766 -0.00048 0.00000 -0.00125 -0.00125 2.06641 A1 2.06038 0.00021 0.00000 0.00749 0.00739 2.06778 A2 2.10169 0.00002 0.00000 -0.00275 -0.00273 2.09896 A3 2.09274 -0.00018 0.00000 -0.00264 -0.00260 2.09014 A4 1.72597 0.00004 0.00000 -0.02392 -0.02377 1.70219 A5 2.07322 0.00015 0.00000 0.00517 0.00494 2.07817 A6 2.08289 -0.00002 0.00000 0.01461 0.01378 2.09666 A7 1.72868 -0.00034 0.00000 -0.00007 -0.00003 1.72865 A8 1.68087 0.00012 0.00000 -0.02305 -0.02284 1.65803 A9 2.02511 -0.00006 0.00000 0.00266 0.00239 2.02751 A10 1.66634 0.00000 0.00000 0.02530 0.02545 1.69179 A11 2.07660 0.00018 0.00000 -0.00083 -0.00112 2.07549 A12 2.12631 -0.00031 0.00000 -0.01060 -0.01139 2.11492 A13 1.74502 0.00010 0.00000 0.00079 0.00084 1.74586 A14 1.61028 0.00011 0.00000 0.01956 0.01966 1.62994 A15 2.02611 0.00004 0.00000 -0.00488 -0.00510 2.02101 A16 2.07639 -0.00015 0.00000 -0.00614 -0.00620 2.07019 A17 2.08911 0.00005 0.00000 0.00115 0.00117 2.09028 A18 2.09142 0.00011 0.00000 0.00293 0.00293 2.09436 A19 1.58901 -0.00007 0.00000 -0.03571 -0.03526 1.55375 A20 1.89544 -0.00039 0.00000 -0.02647 -0.02670 1.86875 A21 1.76591 0.00007 0.00000 0.00379 0.00403 1.76994 A22 2.20337 0.00019 0.00000 0.01893 0.01777 2.22114 A23 2.02686 -0.00061 0.00000 0.00642 0.00579 2.03265 A24 1.89322 0.00062 0.00000 0.01099 0.01063 1.90384 A25 1.84018 -0.00004 0.00000 0.02729 0.02703 1.86721 A26 1.50450 0.00011 0.00000 0.03378 0.03441 1.53891 A27 1.78091 0.00076 0.00000 0.01562 0.01585 1.79677 A28 2.24174 -0.00013 0.00000 -0.01855 -0.01991 2.22183 A29 1.90469 0.00006 0.00000 -0.00484 -0.00581 1.89888 A30 2.04705 -0.00029 0.00000 -0.01233 -0.01364 2.03342 A31 1.91907 0.00005 0.00000 -0.00036 -0.00017 1.91889 A32 1.89757 0.00002 0.00000 -0.00528 -0.00512 1.89245 A33 1.96434 0.00008 0.00000 0.00356 0.00300 1.96734 A34 1.83218 0.00009 0.00000 0.00426 0.00417 1.83635 A35 1.94003 -0.00012 0.00000 -0.00290 -0.00280 1.93723 A36 1.90546 -0.00012 0.00000 0.00068 0.00092 1.90638 A37 1.96674 0.00028 0.00000 0.00338 0.00279 1.96954 A38 1.92896 0.00003 0.00000 -0.00124 -0.00105 1.92791 A39 1.87665 0.00003 0.00000 0.00326 0.00343 1.88009 A40 1.93503 -0.00010 0.00000 0.00085 0.00099 1.93601 A41 1.90742 -0.00034 0.00000 -0.00368 -0.00347 1.90395 A42 1.84387 0.00009 0.00000 -0.00297 -0.00306 1.84082 A43 1.84553 -0.00133 0.00000 0.00257 0.00239 1.84792 A44 1.85127 -0.00108 0.00000 -0.00545 -0.00567 1.84559 A45 1.86676 0.00179 0.00000 0.00613 0.00587 1.87263 A46 1.91991 -0.00057 0.00000 -0.00242 -0.00242 1.91749 A47 1.90547 -0.00039 0.00000 0.00754 0.00769 1.91316 A48 1.91991 -0.00031 0.00000 -0.00164 -0.00162 1.91829 A49 1.92089 -0.00070 0.00000 -0.01018 -0.01009 1.91080 A50 1.92984 0.00022 0.00000 0.00076 0.00073 1.93057 D1 -1.16780 -0.00046 0.00000 0.00414 0.00415 -1.16365 D2 -3.00942 -0.00013 0.00000 0.01727 0.01724 -2.99218 D3 0.62018 -0.00029 0.00000 -0.03354 -0.03377 0.58641 D4 1.71997 -0.00027 0.00000 0.01297 0.01304 1.73301 D5 -0.12165 0.00006 0.00000 0.02610 0.02613 -0.09552 D6 -2.77524 -0.00011 0.00000 -0.02471 -0.02487 -2.80011 D7 0.00009 0.00023 0.00000 0.02079 0.02079 0.02088 D8 2.89717 0.00027 0.00000 0.01176 0.01183 2.90900 D9 -2.88902 0.00001 0.00000 0.01203 0.01196 -2.87706 D10 0.00805 0.00006 0.00000 0.00300 0.00301 0.01106 D11 -3.09260 0.00015 0.00000 0.02314 0.02351 -3.06908 D12 0.93819 0.00009 0.00000 0.02625 0.02586 0.96404 D13 -1.05211 -0.00049 0.00000 0.02194 0.02195 -1.03016 D14 -0.97676 0.00023 0.00000 0.02183 0.02218 -0.95458 D15 3.05402 0.00017 0.00000 0.02494 0.02453 3.07855 D16 1.06373 -0.00041 0.00000 0.02063 0.02062 1.08435 D17 1.07731 0.00013 0.00000 0.01909 0.01936 1.09667 D18 -1.17510 0.00007 0.00000 0.02220 0.02170 -1.15339 D19 3.11779 -0.00051 0.00000 0.01789 0.01780 3.13560 D20 -0.67713 0.00021 0.00000 0.06230 0.06235 -0.61478 D21 -2.85289 0.00012 0.00000 0.05962 0.05978 -2.79312 D22 1.42585 -0.00001 0.00000 0.06198 0.06205 1.48790 D23 1.13654 0.00034 0.00000 0.02392 0.02371 1.16025 D24 -1.03922 0.00024 0.00000 0.02124 0.02114 -1.01808 D25 -3.04366 0.00011 0.00000 0.02359 0.02341 -3.02025 D26 2.93943 0.00000 0.00000 0.01228 0.01219 2.95163 D27 0.76367 -0.00010 0.00000 0.00960 0.00962 0.77330 D28 -1.24077 -0.00023 0.00000 0.01196 0.01189 -1.22887 D29 1.13840 0.00001 0.00000 0.00443 0.00437 1.14277 D30 -1.75835 -0.00003 0.00000 0.01373 0.01360 -1.74474 D31 2.96409 0.00017 0.00000 0.02026 0.02040 2.98449 D32 0.06734 0.00013 0.00000 0.02956 0.02963 0.09697 D33 -0.53876 -0.00007 0.00000 -0.03314 -0.03293 -0.57168 D34 2.84768 -0.00011 0.00000 -0.02384 -0.02370 2.82399 D35 -1.05551 0.00001 0.00000 0.02527 0.02557 -1.02994 D36 2.97781 0.00012 0.00000 0.03075 0.03051 3.00831 D37 0.93392 0.00036 0.00000 0.03589 0.03589 0.96981 D38 3.12044 -0.00020 0.00000 0.01935 0.01964 3.14008 D39 0.87056 -0.00010 0.00000 0.02483 0.02459 0.89515 D40 -1.17332 0.00015 0.00000 0.02996 0.02997 -1.14335 D41 1.07861 -0.00028 0.00000 0.01998 0.02037 1.09898 D42 -1.17126 -0.00018 0.00000 0.02546 0.02531 -1.14595 D43 3.06804 0.00007 0.00000 0.03059 0.03070 3.09873 D44 2.59527 0.00003 0.00000 0.05930 0.05915 2.65442 D45 -1.69101 0.00018 0.00000 0.06127 0.06121 -1.62980 D46 0.42224 0.00010 0.00000 0.06078 0.06076 0.48300 D47 0.88715 0.00000 0.00000 0.01832 0.01838 0.90553 D48 2.88406 0.00015 0.00000 0.02029 0.02044 2.90450 D49 -1.28588 0.00006 0.00000 0.01980 0.01999 -1.26589 D50 -0.89778 -0.00017 0.00000 0.00818 0.00823 -0.88955 D51 1.09913 -0.00003 0.00000 0.01015 0.01028 1.10941 D52 -3.07081 -0.00011 0.00000 0.00966 0.00984 -3.06097 D53 0.06840 0.00000 0.00000 -0.02991 -0.02984 0.03856 D54 1.77099 0.00006 0.00000 0.03086 0.03031 1.80130 D55 -1.83319 -0.00088 0.00000 -0.05825 -0.05814 -1.89132 D56 -1.77635 0.00033 0.00000 0.03075 0.03130 -1.74505 D57 -0.07376 0.00039 0.00000 0.09152 0.09145 0.01769 D58 2.60525 -0.00055 0.00000 0.00242 0.00301 2.60825 D59 1.97350 0.00019 0.00000 -0.03280 -0.03290 1.94060 D60 -2.60710 0.00025 0.00000 0.02797 0.02725 -2.57985 D61 0.07191 -0.00069 0.00000 -0.06114 -0.06120 0.01071 D62 2.13331 0.00021 0.00000 0.01529 0.01508 2.14839 D63 -2.46118 0.00000 0.00000 -0.02192 -0.02169 -2.48288 D64 0.14134 0.00039 0.00000 0.03909 0.03919 0.18053 D65 -2.19517 0.00041 0.00000 0.02058 0.02066 -2.17452 D66 -0.25396 0.00073 0.00000 0.05646 0.05614 -0.19782 D67 2.48342 -0.00005 0.00000 -0.02355 -0.02372 2.45969 D68 0.15874 -0.00017 0.00000 -0.07087 -0.07088 0.08786 D69 2.33117 0.00000 0.00000 -0.06932 -0.06941 2.26176 D70 -1.92650 -0.00016 0.00000 -0.07463 -0.07462 -2.00112 D71 -2.00271 -0.00020 0.00000 -0.07083 -0.07075 -2.07346 D72 0.16972 -0.00004 0.00000 -0.06928 -0.06928 0.10044 D73 2.19523 -0.00019 0.00000 -0.07459 -0.07449 2.12075 D74 2.26747 -0.00017 0.00000 -0.07476 -0.07476 2.19270 D75 -1.84328 0.00000 0.00000 -0.07321 -0.07329 -1.91658 D76 0.18223 -0.00016 0.00000 -0.07851 -0.07850 0.10372 D77 0.33863 -0.00016 0.00000 -0.03032 -0.03043 0.30820 D78 -1.74606 -0.00053 0.00000 -0.03062 -0.03059 -1.77665 D79 2.41656 -0.00019 0.00000 -0.03486 -0.03490 2.38166 D80 -0.29575 -0.00037 0.00000 -0.00577 -0.00561 -0.30136 D81 1.78894 -0.00016 0.00000 -0.00596 -0.00596 1.78298 D82 -2.36367 -0.00056 0.00000 -0.01280 -0.01267 -2.37634 Item Value Threshold Converged? Maximum Force 0.003357 0.000450 NO RMS Force 0.000477 0.000300 NO Maximum Displacement 0.113199 0.001800 NO RMS Displacement 0.026389 0.001200 NO Predicted change in Energy=-3.281321D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.767900 0.702507 1.525724 2 6 0 -1.089551 1.365194 0.355834 3 6 0 -1.126875 -1.367586 0.358998 4 6 0 -0.799906 -0.708417 1.530447 5 1 0 -0.283258 1.233930 2.340912 6 1 0 -0.348883 -1.255667 2.354284 7 6 0 0.712302 0.670723 -0.888642 8 1 0 0.373715 1.303185 -1.697788 9 6 0 0.721081 -0.712739 -0.853874 10 1 0 0.405041 -1.389955 -1.635508 11 1 0 -1.010151 -2.449452 0.313292 12 1 0 -0.933534 2.441138 0.297261 13 6 0 -2.102258 -0.767229 -0.632752 14 1 0 -1.874248 -1.125204 -1.646282 15 1 0 -3.106215 -1.153371 -0.409660 16 6 0 -2.128719 0.788782 -0.583476 17 1 0 -2.015655 1.214905 -1.588935 18 1 0 -3.116343 1.120528 -0.233851 19 8 0 1.782953 -1.135007 -0.057225 20 8 0 1.774611 1.151999 -0.127674 21 6 0 2.577305 0.018483 0.174502 22 1 0 3.465362 0.000681 -0.481981 23 1 0 2.876315 0.053170 1.225750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382482 0.000000 3 C 2.403206 2.733036 0.000000 4 C 1.411295 2.400723 1.383367 0.000000 5 H 1.087116 2.146596 3.377508 2.167140 0.000000 6 H 2.167148 3.378062 2.144520 1.087020 2.490498 7 C 2.832167 2.297321 3.015606 3.168721 3.426129 8 H 3.472050 2.522371 3.689872 3.980632 4.092372 9 C 3.143640 3.009914 2.305390 2.828145 3.873613 10 H 3.968321 3.713501 2.515019 3.455381 4.813569 11 H 3.385782 3.815709 1.089104 2.134683 4.266957 12 H 2.135274 1.088774 3.814128 3.385012 2.461041 13 C 2.932517 2.559317 1.515047 2.525670 4.019463 14 H 3.824415 3.290333 2.153709 3.379279 4.898416 15 H 3.557767 3.316034 2.134130 3.046482 4.608030 16 C 2.511572 1.514735 2.557708 2.911360 3.486535 17 H 3.394193 2.159255 3.354643 3.861056 4.294795 18 H 2.964124 2.124965 3.240396 3.438556 3.829966 19 O 3.519805 3.830521 2.948632 3.061672 3.953751 20 O 3.065963 2.912500 3.873471 3.583107 3.214880 21 C 3.672068 3.910543 3.959315 3.711135 3.788596 22 H 4.737504 4.828152 4.864980 4.769192 4.851987 23 H 3.713748 4.266878 4.335359 3.766624 3.552559 6 7 8 9 10 6 H 0.000000 7 C 3.918374 0.000000 8 H 4.846561 1.081373 0.000000 9 C 3.425182 1.383927 2.212873 0.000000 10 H 4.062619 2.213281 2.694042 1.081413 0.000000 11 H 2.455208 3.761248 4.476809 2.715808 2.631183 12 H 4.270776 2.692492 2.642737 3.742967 4.494959 13 C 3.497896 3.170952 3.398730 2.832509 2.771256 14 H 4.283490 3.238767 3.309541 2.744771 2.294639 15 H 3.905474 4.258852 4.450153 3.878102 3.726607 16 C 3.997251 2.859802 2.787199 3.232497 3.503371 17 H 4.942755 2.868501 2.393477 3.427222 3.556295 18 H 4.472536 3.910192 3.789061 4.297804 4.546132 19 O 3.220971 2.257921 3.259168 1.393029 2.110596 20 O 4.057856 1.392551 2.109650 2.261535 3.257425 21 C 3.864904 2.243642 3.164133 2.244507 3.158886 22 H 4.916428 2.862458 3.568330 2.859781 3.553878 23 H 3.659035 3.087876 4.046309 3.091357 4.046801 11 12 13 14 15 11 H 0.000000 12 H 4.891217 0.000000 13 C 2.217559 3.538992 0.000000 14 H 2.517980 4.169064 1.098807 0.000000 15 H 2.568262 4.259199 1.098546 1.745787 0.000000 16 C 3.541404 2.221361 1.557016 2.204009 2.181208 17 H 4.249355 2.496472 2.202417 2.345078 2.861598 18 H 4.180929 2.605906 2.179706 2.929347 2.280708 19 O 3.109096 4.504861 3.944788 3.987519 4.901888 20 O 4.573817 3.029274 4.355302 4.561359 5.405249 21 C 4.356582 4.267355 4.813244 4.943642 5.832400 22 H 5.163896 5.090514 5.622349 5.579842 6.672532 23 H 4.711721 4.591234 5.377106 5.674943 6.318304 16 17 18 19 20 16 C 0.000000 17 H 1.097867 0.000000 18 H 1.098952 1.748335 0.000000 19 O 4.390794 4.722037 5.396455 0.000000 20 O 3.946602 4.062679 4.892208 2.288106 0.000000 21 C 4.828515 5.063242 5.813681 1.419588 1.421439 22 H 5.650233 5.721995 6.680903 2.073814 2.075983 23 H 5.372596 5.762243 6.259524 2.062336 2.062264 21 22 23 21 C 0.000000 22 H 1.104505 0.000000 23 H 1.093495 1.807229 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.792718 -0.676840 1.477114 2 6 0 1.079573 -1.362352 0.311334 3 6 0 1.125970 1.369853 0.262458 4 6 0 0.829490 0.733796 1.454614 5 1 0 0.329153 -1.191188 2.315192 6 1 0 0.403323 1.297960 2.280273 7 6 0 -0.753847 -0.684245 -0.895490 8 1 0 -0.439946 -1.332906 -1.701761 9 6 0 -0.757101 0.699647 -0.886319 10 1 0 -0.460660 1.361026 -1.688912 11 1 0 1.011586 2.451121 0.199821 12 1 0 0.918447 -2.438597 0.277196 13 6 0 2.071454 0.747476 -0.744555 14 1 0 1.816566 1.087439 -1.757883 15 1 0 3.082485 1.133866 -0.556607 16 6 0 2.094148 -0.807442 -0.666998 17 1 0 1.951804 -1.251723 -1.660812 18 1 0 3.090003 -1.136399 -0.338738 19 8 0 -1.795044 1.140674 -0.068578 20 8 0 -1.796194 -1.147261 -0.096535 21 6 0 -2.586449 -0.005280 0.206555 22 1 0 -3.492330 0.003715 -0.425292 23 1 0 -2.856263 -0.019305 1.266147 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9541152 0.9997994 0.9281011 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.2619552676 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= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Uni 3\Comp\Exercise 2\Method 3 Product\endo\B3ELY_ENDO_TS_afteropt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999810 -0.018109 -0.001574 -0.007003 Ang= -2.23 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. Keep R1 ints in memory in canonical form, NReq=164758057. 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) = -500.490517570 A.U. after 12 cycles NFock= 12 Conv=0.39D-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 0.000043543 0.000092929 0.000263701 2 6 -0.000035771 0.000014422 -0.000185486 3 6 -0.000122946 0.000169113 0.000372875 4 6 -0.000173063 -0.000297094 -0.000518137 5 1 -0.000028583 0.000000074 -0.000014849 6 1 -0.000024571 -0.000031516 0.000026194 7 6 -0.000905826 -0.000485346 0.000161435 8 1 0.000138871 -0.000048567 -0.000089955 9 6 0.000894986 0.000520333 -0.000190754 10 1 -0.000115411 -0.000007271 0.000096233 11 1 0.000196141 0.000058001 -0.000091080 12 1 -0.000128905 0.000021759 0.000031723 13 6 0.000249833 -0.000053103 0.000023513 14 1 -0.000196488 -0.000060290 0.000007645 15 1 -0.000003839 0.000028094 0.000188721 16 6 -0.000206550 0.000039806 0.000143498 17 1 0.000189501 -0.000019465 0.000013344 18 1 -0.000003608 0.000080553 -0.000202137 19 8 -0.000666313 -0.000324006 -0.000088604 20 8 0.000834750 -0.000398418 0.000006161 21 6 -0.000008330 0.000700287 0.000023564 22 1 0.000027163 0.000161738 0.000005464 23 1 0.000045417 -0.000162035 0.000016929 ------------------------------------------------------------------- Cartesian Forces: Max 0.000905826 RMS 0.000275884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000487459 RMS 0.000105458 Search for a saddle point. Step number 10 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 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03899 0.00020 0.00321 0.00487 0.00504 Eigenvalues --- 0.01344 0.01459 0.01498 0.01622 0.02279 Eigenvalues --- 0.02383 0.02528 0.02894 0.03185 0.03525 Eigenvalues --- 0.03618 0.04079 0.04362 0.04643 0.05174 Eigenvalues --- 0.05188 0.05480 0.07009 0.07198 0.07491 Eigenvalues --- 0.07504 0.07954 0.08524 0.09094 0.09484 Eigenvalues --- 0.09625 0.10301 0.10657 0.10968 0.11808 Eigenvalues --- 0.11867 0.12636 0.14562 0.18578 0.18973 Eigenvalues --- 0.23105 0.25498 0.25782 0.25872 0.28652 Eigenvalues --- 0.29191 0.29884 0.30414 0.31509 0.31908 Eigenvalues --- 0.31984 0.32781 0.34005 0.35269 0.35273 Eigenvalues --- 0.35973 0.36065 0.38054 0.38791 0.39363 Eigenvalues --- 0.41538 0.41567 0.43842 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D60 D63 1 -0.57214 -0.56020 -0.17049 0.16778 0.15657 D67 R13 D3 D33 D56 1 -0.15301 0.12112 0.11732 -0.11584 -0.11466 RFO step: Lambda0=8.065283828D-07 Lambda=-2.61876996D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05951759 RMS(Int)= 0.00223151 Iteration 2 RMS(Cart)= 0.00276615 RMS(Int)= 0.00058594 Iteration 3 RMS(Cart)= 0.00000328 RMS(Int)= 0.00058593 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00058593 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61251 0.00013 0.00000 0.00229 0.00232 2.61483 R2 2.66696 0.00012 0.00000 0.00066 0.00068 2.66764 R3 2.05435 -0.00002 0.00000 -0.00025 -0.00025 2.05410 R4 4.34131 0.00014 0.00000 0.00206 0.00202 4.34333 R5 2.05749 0.00000 0.00000 0.00054 0.00054 2.05802 R6 2.86243 -0.00007 0.00000 -0.00007 0.00002 2.86245 R7 2.61419 -0.00046 0.00000 -0.00336 -0.00337 2.61082 R8 4.35656 0.00013 0.00000 -0.00571 -0.00577 4.35079 R9 2.05811 -0.00003 0.00000 -0.00074 -0.00074 2.05737 R10 2.86302 -0.00013 0.00000 -0.00216 -0.00214 2.86089 R11 2.05417 0.00003 0.00000 0.00037 0.00037 2.05454 R12 2.04350 0.00000 0.00000 0.00028 0.00028 2.04378 R13 2.61524 -0.00040 0.00000 -0.00251 -0.00298 2.61226 R14 2.63154 0.00048 0.00000 0.00462 0.00453 2.63607 R15 2.04357 -0.00003 0.00000 -0.00025 -0.00025 2.04333 R16 2.63244 -0.00029 0.00000 -0.00382 -0.00394 2.62850 R17 2.07645 -0.00003 0.00000 -0.00169 -0.00169 2.07475 R18 2.07595 0.00003 0.00000 0.00080 0.00080 2.07675 R19 2.94233 0.00001 0.00000 0.00218 0.00231 2.94465 R20 2.07467 0.00000 0.00000 0.00151 0.00151 2.07618 R21 2.07672 -0.00004 0.00000 -0.00103 -0.00103 2.07568 R22 2.68263 0.00039 0.00000 0.00700 0.00724 2.68987 R23 2.68613 -0.00049 0.00000 -0.00719 -0.00692 2.67921 R24 2.08721 0.00002 0.00000 0.00005 0.00005 2.08726 R25 2.06641 0.00002 0.00000 0.00051 0.00051 2.06691 A1 2.06778 -0.00012 0.00000 0.00123 0.00051 2.06829 A2 2.09896 0.00005 0.00000 -0.00374 -0.00341 2.09555 A3 2.09014 0.00006 0.00000 0.00053 0.00089 2.09103 A4 1.70219 -0.00004 0.00000 -0.00354 -0.00302 1.69917 A5 2.07817 0.00002 0.00000 -0.00216 -0.00214 2.07603 A6 2.09666 0.00000 0.00000 0.01572 0.01474 2.11140 A7 1.72865 0.00006 0.00000 0.01334 0.01350 1.74215 A8 1.65803 0.00001 0.00000 -0.02336 -0.02401 1.63402 A9 2.02751 -0.00004 0.00000 -0.00770 -0.00681 2.02069 A10 1.69179 0.00004 0.00000 0.01035 0.01087 1.70266 A11 2.07549 0.00000 0.00000 0.00295 0.00301 2.07849 A12 2.11492 0.00001 0.00000 -0.01481 -0.01593 2.09899 A13 1.74586 -0.00007 0.00000 -0.01814 -0.01796 1.72790 A14 1.62994 0.00002 0.00000 0.02460 0.02400 1.65394 A15 2.02101 0.00000 0.00000 0.00474 0.00568 2.02669 A16 2.07019 0.00009 0.00000 -0.00089 -0.00166 2.06854 A17 2.09028 -0.00003 0.00000 -0.00062 -0.00023 2.09005 A18 2.09436 -0.00006 0.00000 0.00364 0.00399 2.09834 A19 1.55375 -0.00002 0.00000 -0.00908 -0.00862 1.54513 A20 1.86875 0.00009 0.00000 0.00409 0.00302 1.87177 A21 1.76994 0.00014 0.00000 0.02963 0.03021 1.80015 A22 2.22114 -0.00002 0.00000 -0.00277 -0.00313 2.21801 A23 2.03265 0.00003 0.00000 -0.00233 -0.00234 2.03031 A24 1.90384 -0.00011 0.00000 -0.00610 -0.00596 1.89789 A25 1.86721 -0.00003 0.00000 -0.00126 -0.00227 1.86494 A26 1.53891 -0.00004 0.00000 0.00785 0.00830 1.54721 A27 1.79677 -0.00007 0.00000 -0.02059 -0.02003 1.77674 A28 2.22183 0.00000 0.00000 -0.00048 -0.00083 2.22100 A29 1.89888 0.00014 0.00000 0.00709 0.00736 1.90624 A30 2.03342 -0.00007 0.00000 -0.00067 -0.00063 2.03279 A31 1.91889 -0.00001 0.00000 0.00688 0.00800 1.92689 A32 1.89245 -0.00005 0.00000 -0.01267 -0.01166 1.88079 A33 1.96734 0.00007 0.00000 0.00549 0.00206 1.96940 A34 1.83635 0.00001 0.00000 0.00332 0.00282 1.83917 A35 1.93723 -0.00003 0.00000 -0.00132 -0.00040 1.93684 A36 1.90638 0.00000 0.00000 -0.00230 -0.00123 1.90515 A37 1.96954 -0.00009 0.00000 0.00075 -0.00257 1.96696 A38 1.92791 -0.00001 0.00000 -0.01045 -0.00938 1.91853 A39 1.88009 0.00004 0.00000 0.01038 0.01135 1.89144 A40 1.93601 0.00003 0.00000 0.00057 0.00143 1.93744 A41 1.90395 0.00006 0.00000 0.00301 0.00405 1.90800 A42 1.84082 -0.00003 0.00000 -0.00405 -0.00453 1.83629 A43 1.84792 0.00002 0.00000 -0.00155 -0.00194 1.84598 A44 1.84559 0.00009 0.00000 0.00546 0.00517 1.85077 A45 1.87263 -0.00012 0.00000 0.00019 0.00023 1.87286 A46 1.91749 0.00014 0.00000 0.00148 0.00154 1.91903 A47 1.91316 -0.00006 0.00000 -0.00467 -0.00476 1.90840 A48 1.91829 -0.00010 0.00000 -0.00146 -0.00139 1.91690 A49 1.91080 0.00017 0.00000 0.00632 0.00623 1.91703 A50 1.93057 -0.00003 0.00000 -0.00179 -0.00179 1.92878 D1 -1.16365 0.00007 0.00000 0.02065 0.02095 -1.14271 D2 -2.99218 0.00002 0.00000 0.00770 0.00750 -2.98469 D3 0.58641 0.00006 0.00000 -0.00535 -0.00595 0.58046 D4 1.73301 0.00004 0.00000 0.01165 0.01208 1.74509 D5 -0.09552 -0.00002 0.00000 -0.00130 -0.00138 -0.09689 D6 -2.80011 0.00003 0.00000 -0.01434 -0.01482 -2.81493 D7 0.02088 -0.00002 0.00000 -0.03782 -0.03778 -0.01690 D8 2.90900 -0.00002 0.00000 -0.02792 -0.02781 2.88119 D9 -2.87706 0.00001 0.00000 -0.02825 -0.02831 -2.90537 D10 0.01106 0.00002 0.00000 -0.01835 -0.01834 -0.00728 D11 -3.06908 -0.00002 0.00000 0.04601 0.04586 -3.02322 D12 0.96404 -0.00001 0.00000 0.05151 0.05180 1.01584 D13 -1.03016 0.00002 0.00000 0.04411 0.04405 -0.98611 D14 -0.95458 0.00001 0.00000 0.04616 0.04622 -0.90836 D15 3.07855 0.00001 0.00000 0.05166 0.05216 3.13071 D16 1.08435 0.00005 0.00000 0.04425 0.04440 1.12875 D17 1.09667 -0.00002 0.00000 0.03540 0.03609 1.13276 D18 -1.15339 -0.00001 0.00000 0.04090 0.04203 -1.11136 D19 3.13560 0.00003 0.00000 0.03350 0.03428 -3.11331 D20 -0.61478 0.00000 0.00000 0.10707 0.10699 -0.50779 D21 -2.79312 0.00004 0.00000 0.11382 0.11418 -2.67894 D22 1.48790 0.00005 0.00000 0.11832 0.11821 1.60611 D23 1.16025 -0.00004 0.00000 0.09193 0.09149 1.25174 D24 -1.01808 0.00000 0.00000 0.09869 0.09867 -0.91941 D25 -3.02025 0.00002 0.00000 0.10318 0.10270 -2.91755 D26 2.95163 0.00003 0.00000 0.09327 0.09304 3.04466 D27 0.77330 0.00007 0.00000 0.10002 0.10022 0.87352 D28 -1.22887 0.00008 0.00000 0.10452 0.10425 -1.12462 D29 1.14277 0.00001 0.00000 0.01642 0.01608 1.15885 D30 -1.74474 0.00001 0.00000 0.00714 0.00669 -1.73805 D31 2.98449 -0.00004 0.00000 0.00219 0.00239 2.98687 D32 0.09697 -0.00005 0.00000 -0.00709 -0.00700 0.08997 D33 -0.57168 -0.00003 0.00000 -0.01618 -0.01554 -0.58722 D34 2.82399 -0.00004 0.00000 -0.02547 -0.02493 2.79906 D35 -1.02994 -0.00003 0.00000 0.05425 0.05392 -0.97602 D36 3.00831 0.00000 0.00000 0.05215 0.05223 3.06054 D37 0.96981 0.00008 0.00000 0.05260 0.05255 1.02236 D38 3.14008 -0.00002 0.00000 0.05278 0.05231 -3.09079 D39 0.89515 0.00001 0.00000 0.05068 0.05062 0.94577 D40 -1.14335 0.00009 0.00000 0.05113 0.05093 -1.09242 D41 1.09898 -0.00001 0.00000 0.04512 0.04406 1.14304 D42 -1.14595 0.00001 0.00000 0.04302 0.04237 -1.10359 D43 3.09873 0.00010 0.00000 0.04347 0.04268 3.14142 D44 2.65442 0.00009 0.00000 0.12334 0.12293 2.77735 D45 -1.62980 0.00006 0.00000 0.12397 0.12405 -1.50576 D46 0.48300 0.00008 0.00000 0.11587 0.11583 0.59882 D47 0.90553 0.00003 0.00000 0.09824 0.09825 1.00379 D48 2.90450 0.00001 0.00000 0.09887 0.09937 3.00387 D49 -1.26589 0.00002 0.00000 0.09077 0.09115 -1.17474 D50 -0.88955 0.00010 0.00000 0.10529 0.10511 -0.78444 D51 1.10941 0.00007 0.00000 0.10592 0.10622 1.21564 D52 -3.06097 0.00009 0.00000 0.09782 0.09800 -2.96297 D53 0.03856 -0.00003 0.00000 -0.06222 -0.06224 -0.02367 D54 1.80130 -0.00011 0.00000 -0.05299 -0.05341 1.74789 D55 -1.89132 0.00001 0.00000 -0.04117 -0.04145 -1.93277 D56 -1.74505 -0.00007 0.00000 -0.05213 -0.05172 -1.79677 D57 0.01769 -0.00014 0.00000 -0.04290 -0.04289 -0.02520 D58 2.60825 -0.00003 0.00000 -0.03108 -0.03093 2.57732 D59 1.94060 0.00012 0.00000 -0.02899 -0.02876 1.91184 D60 -2.57985 0.00004 0.00000 -0.01976 -0.01993 -2.59978 D61 0.01071 0.00015 0.00000 -0.00794 -0.00797 0.00274 D62 2.14839 0.00002 0.00000 0.01470 0.01400 2.16239 D63 -2.48288 0.00008 0.00000 0.01904 0.01911 -2.46377 D64 0.18053 -0.00009 0.00000 -0.00127 -0.00119 0.17935 D65 -2.17452 -0.00007 0.00000 0.02348 0.02420 -2.15032 D66 -0.19782 -0.00008 0.00000 0.01521 0.01512 -0.18270 D67 2.45969 0.00003 0.00000 0.02531 0.02520 2.48489 D68 0.08786 -0.00003 0.00000 -0.14932 -0.14927 -0.06142 D69 2.26176 -0.00009 0.00000 -0.16211 -0.16246 2.09931 D70 -2.00112 -0.00007 0.00000 -0.16492 -0.16473 -2.16585 D71 -2.07346 -0.00006 0.00000 -0.16143 -0.16105 -2.23451 D72 0.10044 -0.00011 0.00000 -0.17423 -0.17423 -0.07379 D73 2.12075 -0.00009 0.00000 -0.17704 -0.17651 1.94424 D74 2.19270 -0.00005 0.00000 -0.16335 -0.16352 2.02919 D75 -1.91658 -0.00011 0.00000 -0.17615 -0.17670 -2.09328 D76 0.10372 -0.00008 0.00000 -0.17895 -0.17898 -0.07525 D77 0.30820 0.00001 0.00000 -0.01652 -0.01633 0.29187 D78 -1.77665 0.00013 0.00000 -0.01570 -0.01566 -1.79231 D79 2.38166 0.00012 0.00000 -0.01142 -0.01137 2.37030 D80 -0.30136 0.00009 0.00000 0.01069 0.01052 -0.29084 D81 1.78298 0.00012 0.00000 0.01176 0.01173 1.79471 D82 -2.37634 0.00013 0.00000 0.01268 0.01264 -2.36370 Item Value Threshold Converged? Maximum Force 0.000487 0.000450 NO RMS Force 0.000105 0.000300 YES Maximum Displacement 0.286974 0.001800 NO RMS Displacement 0.059499 0.001200 NO Predicted change in Energy=-1.984412D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.797843 0.705360 1.532905 2 6 0 -1.117822 1.365554 0.359699 3 6 0 -1.096641 -1.366064 0.356553 4 6 0 -0.776937 -0.706128 1.527473 5 1 0 -0.344546 1.249285 2.357649 6 1 0 -0.301313 -1.241808 2.345314 7 6 0 0.716176 0.706168 -0.858605 8 1 0 0.396989 1.373253 -1.647785 9 6 0 0.715678 -0.675940 -0.884411 10 1 0 0.376767 -1.315486 -1.687709 11 1 0 -0.943985 -2.442375 0.296964 12 1 0 -0.993402 2.446445 0.312314 13 6 0 -2.125618 -0.785401 -0.590006 14 1 0 -1.997316 -1.202460 -1.597483 15 1 0 -3.116410 -1.125559 -0.257800 16 6 0 -2.104771 0.772319 -0.624402 17 1 0 -1.891286 1.141088 -1.637072 18 1 0 -3.105968 1.154562 -0.383593 19 8 0 1.778889 -1.148522 -0.122196 20 8 0 1.787968 1.139468 -0.077965 21 6 0 2.580096 -0.009450 0.172256 22 1 0 3.472670 0.001885 -0.478265 23 1 0 2.873816 -0.035595 1.225519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383710 0.000000 3 C 2.400809 2.731702 0.000000 4 C 1.411654 2.402450 1.381586 0.000000 5 H 1.086984 2.145525 3.377881 2.167901 0.000000 6 H 2.167490 3.377527 2.145497 1.087214 2.491498 7 C 2.830472 2.298392 3.009495 3.149180 3.429927 8 H 3.462729 2.514896 3.708391 3.972933 4.075382 9 C 3.168935 3.012844 2.302339 2.836546 3.916825 10 H 3.979433 3.689669 2.520417 3.469834 4.843890 11 H 3.384840 3.812411 1.088715 2.134622 4.270141 12 H 2.135289 1.089060 3.814163 3.385585 2.457153 13 C 2.914122 2.558163 1.513915 2.511761 4.000104 14 H 3.857181 3.346456 2.157832 3.391316 4.938195 15 H 3.454655 3.252891 2.124792 2.972584 4.490399 16 C 2.523196 1.514745 2.559548 2.929082 3.495499 17 H 3.381453 2.153073 3.300275 3.829925 4.285079 18 H 3.033510 2.133008 3.307380 3.541006 3.892149 19 O 3.579914 3.865713 2.923216 3.073982 4.050690 20 O 3.077299 2.947250 3.845447 3.544347 3.239119 21 C 3.711172 3.949731 3.923361 3.686685 3.861851 22 H 4.772521 4.861522 4.842190 4.752202 4.916254 23 H 3.758268 4.318106 4.276655 3.724082 3.645612 6 7 8 9 10 6 H 0.000000 7 C 3.885227 0.000000 8 H 4.824004 1.081521 0.000000 9 C 3.433016 1.382349 2.209863 0.000000 10 H 4.090294 2.211266 2.689112 1.081281 0.000000 11 H 2.459701 3.742298 4.487681 2.696372 2.636891 12 H 4.267937 2.705970 2.631903 3.755315 4.475442 13 C 3.486044 3.220671 3.484571 2.858605 2.783501 14 H 4.292275 3.398800 3.517034 2.854126 2.378484 15 H 3.835947 4.290094 4.529911 3.908926 3.779286 16 C 4.016016 2.831426 2.768978 3.181194 3.412856 17 H 4.905671 2.755726 2.300048 3.265632 3.343858 18 H 4.588639 3.877561 3.730511 4.266911 4.464448 19 O 3.228707 2.260869 3.255214 1.390942 2.108234 20 O 3.988465 1.394950 2.110406 2.257402 3.257233 21 C 3.813582 2.246993 3.160755 2.244283 3.165416 22 H 4.874661 2.870354 3.564862 2.867996 3.575309 23 H 3.576358 3.090177 4.046653 3.085353 4.044784 11 12 13 14 15 11 H 0.000000 12 H 4.889094 0.000000 13 C 2.220031 3.541317 0.000000 14 H 2.497163 4.239066 1.097912 0.000000 15 H 2.600230 4.194211 1.098970 1.747294 0.000000 16 C 3.539859 2.217042 1.558239 2.204130 2.181685 17 H 4.180799 2.512023 2.205134 2.346280 2.922500 18 H 4.251503 2.572194 2.183379 2.873707 2.283611 19 O 3.043648 4.560502 3.949162 4.054516 4.897230 20 O 4.520369 3.097826 4.391294 4.703397 5.405147 21 C 4.284136 4.338309 4.829792 5.050540 5.820724 22 H 5.107076 5.152347 5.654479 5.711729 6.688476 23 H 4.607647 4.685065 5.371469 5.749682 6.266663 16 17 18 19 20 16 C 0.000000 17 H 1.098666 0.000000 18 H 1.098404 1.745520 0.000000 19 O 4.361726 4.583377 5.406879 0.000000 20 O 3.948014 3.995964 4.903493 2.288436 0.000000 21 C 4.815995 4.958897 5.830541 1.423419 1.417776 22 H 5.632297 5.604698 6.679528 2.078249 2.071848 23 H 5.372268 5.682007 6.305833 2.062477 2.063712 21 22 23 21 C 0.000000 22 H 1.104533 0.000000 23 H 1.093763 1.806353 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.830056 -0.717383 1.463517 2 6 0 1.114981 -1.367326 0.275643 3 6 0 1.091319 1.364196 0.296190 4 6 0 0.807758 0.694077 1.470631 5 1 0 0.402390 -1.268735 2.296972 6 1 0 0.356620 1.222322 2.306972 7 6 0 -0.755607 -0.699795 -0.881038 8 1 0 -0.459852 -1.359860 -1.685110 9 6 0 -0.757101 0.682481 -0.895183 10 1 0 -0.443204 1.329141 -1.702937 11 1 0 0.935988 2.440797 0.250329 12 1 0 0.990131 -2.447921 0.222922 13 6 0 2.091703 0.792677 -0.685918 14 1 0 1.932620 1.218047 -1.685500 15 1 0 3.091792 1.131150 -0.380966 16 6 0 2.071191 -0.764722 -0.732812 17 1 0 1.827496 -1.125204 -1.741639 18 1 0 3.079548 -1.147842 -0.525622 19 8 0 -1.797183 1.147434 -0.097206 20 8 0 -1.802916 -1.140856 -0.072029 21 6 0 -2.588119 0.005021 0.211717 22 1 0 -3.499951 -0.001854 -0.411588 23 1 0 -2.849869 0.021976 1.273563 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9531973 0.9979566 0.9267415 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.0417597529 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= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Uni 3\Comp\Exercise 2\Method 3 Product\endo\B3ELY_ENDO_TS_afteropt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999945 -0.010138 -0.000883 -0.002355 Ang= -1.20 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. Keep R1 ints in memory in canonical form, NReq=164758057. 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) = -500.490518657 A.U. after 12 cycles NFock= 12 Conv=0.45D-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 -0.000058573 -0.000144080 -0.000592306 2 6 0.000033625 0.000043796 0.000413034 3 6 0.000061728 -0.000535446 -0.000671929 4 6 0.000373513 0.000583515 0.001041652 5 1 0.000044668 0.000000497 0.000033881 6 1 0.000049648 0.000060468 -0.000057191 7 6 0.001873875 0.001040782 -0.000080128 8 1 -0.000127950 0.000101795 0.000147832 9 6 -0.001635745 -0.001052045 0.000054405 10 1 0.000067964 -0.000011181 -0.000085294 11 1 -0.000219380 -0.000101818 0.000118166 12 1 0.000161942 -0.000025398 -0.000000030 13 6 -0.000480743 0.000369310 -0.000139684 14 1 0.000208133 0.000092487 -0.000085525 15 1 -0.000027178 0.000103335 -0.000157427 16 6 0.000414829 -0.000373736 -0.000249578 17 1 -0.000195366 -0.000082231 -0.000078967 18 1 -0.000093866 -0.000153294 0.000280847 19 8 0.001545239 0.000883585 0.000182263 20 8 -0.001939212 0.000987406 0.000065861 21 6 0.000093634 -0.001755426 -0.000100086 22 1 -0.000048631 -0.000393353 -0.000027678 23 1 -0.000102153 0.000361034 -0.000012117 ------------------------------------------------------------------- Cartesian Forces: Max 0.001939212 RMS 0.000586986 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001245910 RMS 0.000231462 Search for a saddle point. Step number 11 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 5 7 8 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03905 0.00046 0.00087 0.00322 0.00506 Eigenvalues --- 0.01345 0.01458 0.01499 0.01620 0.02278 Eigenvalues --- 0.02387 0.02528 0.02890 0.03184 0.03530 Eigenvalues --- 0.03622 0.04080 0.04362 0.04643 0.05172 Eigenvalues --- 0.05189 0.05481 0.06959 0.07199 0.07482 Eigenvalues --- 0.07504 0.07954 0.08524 0.09084 0.09493 Eigenvalues --- 0.09621 0.10302 0.10657 0.10970 0.11809 Eigenvalues --- 0.11868 0.12641 0.14566 0.18592 0.18976 Eigenvalues --- 0.23130 0.25501 0.25787 0.25882 0.28655 Eigenvalues --- 0.29232 0.29885 0.30415 0.31510 0.31905 Eigenvalues --- 0.31983 0.32776 0.34002 0.35269 0.35273 Eigenvalues --- 0.35973 0.36065 0.38067 0.38791 0.39371 Eigenvalues --- 0.41529 0.41579 0.43843 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D60 D63 1 0.57147 0.56021 0.17146 -0.16823 -0.15292 D67 R13 D3 D56 D33 1 0.14933 -0.12139 -0.11855 0.11654 0.11505 RFO step: Lambda0=1.314241498D-06 Lambda=-1.37051283D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01933699 RMS(Int)= 0.00024801 Iteration 2 RMS(Cart)= 0.00031087 RMS(Int)= 0.00006463 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00006463 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61483 -0.00030 0.00000 -0.00190 -0.00191 2.61293 R2 2.66764 -0.00022 0.00000 -0.00044 -0.00046 2.66718 R3 2.05410 0.00005 0.00000 0.00015 0.00015 2.05425 R4 4.34333 -0.00022 0.00000 0.00885 0.00883 4.35217 R5 2.05802 -0.00001 0.00000 -0.00025 -0.00025 2.05778 R6 2.86245 0.00024 0.00000 -0.00031 -0.00029 2.86216 R7 2.61082 0.00093 0.00000 0.00261 0.00259 2.61341 R8 4.35079 -0.00014 0.00000 -0.00874 -0.00874 4.34205 R9 2.05737 0.00006 0.00000 0.00035 0.00035 2.05772 R10 2.86089 0.00036 0.00000 0.00162 0.00163 2.86252 R11 2.05454 -0.00005 0.00000 -0.00031 -0.00031 2.05423 R12 2.04378 -0.00001 0.00000 -0.00019 -0.00019 2.04359 R13 2.61226 0.00084 0.00000 0.00250 0.00248 2.61474 R14 2.63607 -0.00102 0.00000 -0.00463 -0.00464 2.63143 R15 2.04333 0.00005 0.00000 0.00031 0.00031 2.04364 R16 2.62850 0.00063 0.00000 0.00523 0.00524 2.63374 R17 2.07475 0.00007 0.00000 0.00064 0.00064 2.07540 R18 2.07675 -0.00005 0.00000 -0.00046 -0.00046 2.07629 R19 2.94465 -0.00032 0.00000 -0.00178 -0.00173 2.94291 R20 2.07618 0.00001 0.00000 -0.00052 -0.00052 2.07566 R21 2.07568 0.00009 0.00000 0.00064 0.00064 2.07632 R22 2.68987 -0.00098 0.00000 -0.00764 -0.00762 2.68225 R23 2.67921 0.00125 0.00000 0.00652 0.00651 2.68571 R24 2.08726 -0.00003 0.00000 0.00035 0.00035 2.08761 R25 2.06691 -0.00005 0.00000 -0.00075 -0.00075 2.06616 A1 2.06829 0.00026 0.00000 0.00126 0.00120 2.06949 A2 2.09555 -0.00011 0.00000 0.00063 0.00066 2.09621 A3 2.09103 -0.00012 0.00000 -0.00103 -0.00100 2.09003 A4 1.69917 0.00004 0.00000 -0.00312 -0.00306 1.69612 A5 2.07603 -0.00005 0.00000 0.00080 0.00078 2.07681 A6 2.11140 -0.00004 0.00000 -0.00385 -0.00392 2.10748 A7 1.74215 -0.00011 0.00000 -0.00456 -0.00456 1.73759 A8 1.63402 0.00002 0.00000 0.00831 0.00821 1.64223 A9 2.02069 0.00010 0.00000 0.00279 0.00290 2.02359 A10 1.70266 -0.00012 0.00000 -0.00291 -0.00285 1.69981 A11 2.07849 0.00001 0.00000 -0.00121 -0.00121 2.07728 A12 2.09899 -0.00006 0.00000 0.00511 0.00500 2.10399 A13 1.72790 0.00011 0.00000 0.00629 0.00630 1.73420 A14 1.65394 0.00001 0.00000 -0.00673 -0.00679 1.64714 A15 2.02669 0.00006 0.00000 -0.00241 -0.00230 2.02438 A16 2.06854 -0.00019 0.00000 -0.00003 -0.00011 2.06843 A17 2.09005 0.00007 0.00000 0.00029 0.00033 2.09038 A18 2.09834 0.00012 0.00000 -0.00115 -0.00112 2.09722 A19 1.54513 0.00005 0.00000 -0.00170 -0.00164 1.54349 A20 1.87177 -0.00018 0.00000 -0.00462 -0.00468 1.86709 A21 1.80015 -0.00026 0.00000 -0.01485 -0.01481 1.78534 A22 2.21801 0.00000 0.00000 0.00353 0.00343 2.22144 A23 2.03031 -0.00008 0.00000 0.00408 0.00402 2.03434 A24 1.89789 0.00026 0.00000 0.00349 0.00341 1.90130 A25 1.86494 0.00006 0.00000 0.00488 0.00480 1.86974 A26 1.54721 0.00003 0.00000 0.00070 0.00073 1.54794 A27 1.77674 0.00017 0.00000 0.00573 0.00583 1.78256 A28 2.22100 0.00005 0.00000 0.00009 0.00003 2.22103 A29 1.90624 -0.00033 0.00000 -0.00589 -0.00589 1.90035 A30 2.03279 0.00017 0.00000 0.00027 0.00025 2.03304 A31 1.92689 0.00005 0.00000 -0.00347 -0.00336 1.92353 A32 1.88079 0.00011 0.00000 0.00412 0.00421 1.88500 A33 1.96940 -0.00011 0.00000 0.00036 0.00003 1.96943 A34 1.83917 0.00002 0.00000 -0.00012 -0.00017 1.83901 A35 1.93684 0.00002 0.00000 -0.00048 -0.00040 1.93644 A36 1.90515 -0.00008 0.00000 -0.00024 -0.00015 1.90500 A37 1.96696 0.00023 0.00000 0.00249 0.00217 1.96914 A38 1.91853 0.00004 0.00000 0.00381 0.00391 1.92244 A39 1.89144 -0.00007 0.00000 -0.00474 -0.00465 1.88679 A40 1.93744 -0.00011 0.00000 -0.00082 -0.00075 1.93669 A41 1.90800 -0.00020 0.00000 -0.00286 -0.00276 1.90523 A42 1.83629 0.00009 0.00000 0.00189 0.00185 1.83814 A43 1.84598 0.00004 0.00000 -0.00036 -0.00053 1.84545 A44 1.85077 -0.00022 0.00000 -0.00633 -0.00652 1.84425 A45 1.87286 0.00022 0.00000 -0.00147 -0.00161 1.87125 A46 1.91903 -0.00032 0.00000 -0.00108 -0.00105 1.91799 A47 1.90840 0.00014 0.00000 0.00508 0.00512 1.91352 A48 1.91690 0.00027 0.00000 0.00170 0.00174 1.91864 A49 1.91703 -0.00038 0.00000 -0.00622 -0.00619 1.91084 A50 1.92878 0.00007 0.00000 0.00188 0.00188 1.93066 D1 -1.14271 -0.00016 0.00000 -0.00801 -0.00798 -1.15069 D2 -2.98469 -0.00003 0.00000 -0.00095 -0.00098 -2.98567 D3 0.58046 -0.00012 0.00000 -0.00096 -0.00103 0.57944 D4 1.74509 -0.00010 0.00000 -0.00436 -0.00432 1.74077 D5 -0.09689 0.00003 0.00000 0.00269 0.00268 -0.09421 D6 -2.81493 -0.00006 0.00000 0.00268 0.00263 -2.81229 D7 -0.01690 0.00000 0.00000 0.01371 0.01372 -0.00318 D8 2.88119 0.00002 0.00000 0.00946 0.00947 2.89066 D9 -2.90537 -0.00006 0.00000 0.00983 0.00982 -2.89555 D10 -0.00728 -0.00004 0.00000 0.00558 0.00558 -0.00170 D11 -3.02322 0.00007 0.00000 -0.00951 -0.00954 -3.03276 D12 1.01584 0.00009 0.00000 -0.01165 -0.01160 1.00425 D13 -0.98611 -0.00002 0.00000 -0.00705 -0.00704 -0.99315 D14 -0.90836 0.00000 0.00000 -0.01072 -0.01072 -0.91908 D15 3.13071 0.00002 0.00000 -0.01286 -0.01278 3.11793 D16 1.12875 -0.00009 0.00000 -0.00826 -0.00822 1.12053 D17 1.13276 0.00010 0.00000 -0.00670 -0.00663 1.12613 D18 -1.11136 0.00011 0.00000 -0.00883 -0.00869 -1.12005 D19 -3.11331 0.00001 0.00000 -0.00423 -0.00413 -3.11745 D20 -0.50779 0.00006 0.00000 -0.03088 -0.03088 -0.53868 D21 -2.67894 0.00000 0.00000 -0.03449 -0.03447 -2.71341 D22 1.60611 -0.00008 0.00000 -0.03616 -0.03617 1.56994 D23 1.25174 0.00011 0.00000 -0.03008 -0.03010 1.22163 D24 -0.91941 0.00006 0.00000 -0.03369 -0.03369 -0.95309 D25 -2.91755 -0.00003 0.00000 -0.03535 -0.03539 -2.95293 D26 3.04466 0.00002 0.00000 -0.03049 -0.03051 3.01416 D27 0.87352 -0.00004 0.00000 -0.03410 -0.03409 0.83943 D28 -1.12462 -0.00013 0.00000 -0.03577 -0.03579 -1.16041 D29 1.15885 0.00001 0.00000 -0.00430 -0.00432 1.15453 D30 -1.73805 0.00000 0.00000 -0.00023 -0.00027 -1.73832 D31 2.98687 0.00006 0.00000 0.00099 0.00102 2.98789 D32 0.08997 0.00005 0.00000 0.00506 0.00507 0.09504 D33 -0.58722 0.00009 0.00000 0.00424 0.00431 -0.58292 D34 2.79906 0.00008 0.00000 0.00831 0.00836 2.80742 D35 -0.97602 0.00008 0.00000 -0.01307 -0.01312 -0.98913 D36 3.06054 0.00001 0.00000 -0.01446 -0.01446 3.04609 D37 1.02236 -0.00019 0.00000 -0.01535 -0.01536 1.00701 D38 -3.09079 0.00008 0.00000 -0.01261 -0.01267 -3.10346 D39 0.94577 0.00000 0.00000 -0.01400 -0.01401 0.93176 D40 -1.09242 -0.00019 0.00000 -0.01488 -0.01491 -1.10732 D41 1.14304 0.00000 0.00000 -0.00975 -0.00988 1.13316 D42 -1.10359 -0.00008 0.00000 -0.01114 -0.01122 -1.11480 D43 3.14142 -0.00027 0.00000 -0.01202 -0.01212 3.12930 D44 2.77735 -0.00015 0.00000 -0.03913 -0.03916 2.73819 D45 -1.50576 -0.00004 0.00000 -0.03880 -0.03878 -1.54454 D46 0.59882 -0.00014 0.00000 -0.03608 -0.03608 0.56274 D47 1.00379 0.00000 0.00000 -0.03262 -0.03263 0.97115 D48 3.00387 0.00011 0.00000 -0.03229 -0.03225 2.97161 D49 -1.17474 0.00001 0.00000 -0.02958 -0.02955 -1.20429 D50 -0.78444 -0.00014 0.00000 -0.03576 -0.03578 -0.82022 D51 1.21564 -0.00002 0.00000 -0.03543 -0.03540 1.18024 D52 -2.96297 -0.00012 0.00000 -0.03271 -0.03270 -2.99566 D53 -0.02367 0.00001 0.00000 0.01493 0.01493 -0.00875 D54 1.74789 0.00012 0.00000 0.02000 0.01995 1.76785 D55 -1.93277 -0.00006 0.00000 0.00864 0.00859 -1.92418 D56 -1.79677 0.00009 0.00000 0.01940 0.01944 -1.77733 D57 -0.02520 0.00020 0.00000 0.02446 0.02446 -0.00074 D58 2.57732 0.00002 0.00000 0.01311 0.01310 2.59042 D59 1.91184 -0.00025 0.00000 -0.00280 -0.00280 1.90904 D60 -2.59978 -0.00014 0.00000 0.00227 0.00223 -2.59755 D61 0.00274 -0.00033 0.00000 -0.00909 -0.00914 -0.00639 D62 2.16239 -0.00002 0.00000 0.01417 0.01409 2.17648 D63 -2.46377 -0.00012 0.00000 0.00567 0.00561 -2.45815 D64 0.17935 0.00019 0.00000 0.02500 0.02497 0.20432 D65 -2.15032 0.00014 0.00000 -0.01778 -0.01773 -2.16805 D66 -0.18270 0.00016 0.00000 -0.01183 -0.01185 -0.19455 D67 2.48489 -0.00002 0.00000 -0.02160 -0.02164 2.46325 D68 -0.06142 0.00000 0.00000 0.04553 0.04554 -0.01587 D69 2.09931 0.00015 0.00000 0.05177 0.05174 2.15104 D70 -2.16585 0.00007 0.00000 0.05189 0.05191 -2.11394 D71 -2.23451 0.00000 0.00000 0.05022 0.05026 -2.18425 D72 -0.07379 0.00015 0.00000 0.05645 0.05645 -0.01733 D73 1.94424 0.00007 0.00000 0.05658 0.05663 2.00087 D74 2.02919 0.00001 0.00000 0.05079 0.05077 2.07996 D75 -2.09328 0.00016 0.00000 0.05702 0.05697 -2.03631 D76 -0.07525 0.00008 0.00000 0.05715 0.05714 -0.01811 D77 0.29187 -0.00003 0.00000 0.02763 0.02765 0.31953 D78 -1.79231 -0.00030 0.00000 0.02707 0.02710 -1.76521 D79 2.37030 -0.00027 0.00000 0.02216 0.02214 2.39244 D80 -0.29084 -0.00018 0.00000 -0.03243 -0.03242 -0.32326 D81 1.79471 -0.00029 0.00000 -0.03364 -0.03366 1.76106 D82 -2.36370 -0.00027 0.00000 -0.03422 -0.03420 -2.39790 Item Value Threshold Converged? Maximum Force 0.001246 0.000450 NO RMS Force 0.000231 0.000300 YES Maximum Displacement 0.096629 0.001800 NO RMS Displacement 0.019337 0.001200 NO Predicted change in Energy=-7.197685D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.792235 0.706739 1.530196 2 6 0 -1.113677 1.367286 0.358781 3 6 0 -1.104978 -1.365580 0.357244 4 6 0 -0.785689 -0.704656 1.529337 5 1 0 -0.330286 1.247806 2.352121 6 1 0 -0.317438 -1.242733 2.349639 7 6 0 0.719633 0.695751 -0.862747 8 1 0 0.395780 1.355667 -1.655907 9 6 0 0.715711 -0.687886 -0.869670 10 1 0 0.387447 -1.337646 -1.669409 11 1 0 -0.963399 -2.443895 0.303460 12 1 0 -0.979480 2.446703 0.307635 13 6 0 -2.117429 -0.780213 -0.605483 14 1 0 -1.954647 -1.178635 -1.615890 15 1 0 -3.113534 -1.136627 -0.308933 16 6 0 -2.113633 0.777083 -0.613710 17 1 0 -1.931407 1.164293 -1.625306 18 1 0 -3.113086 1.141625 -0.339055 19 8 0 1.778880 -1.145825 -0.093525 20 8 0 1.779093 1.140708 -0.076236 21 6 0 2.582182 -0.005700 0.170054 22 1 0 3.460255 -0.001438 -0.500296 23 1 0 2.897129 -0.012227 1.217057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382701 0.000000 3 C 2.401694 2.732881 0.000000 4 C 1.411411 2.402233 1.382956 0.000000 5 H 1.087065 2.145083 3.377790 2.167135 0.000000 6 H 2.167340 3.377827 2.145915 1.087052 2.490573 7 C 2.830555 2.303067 3.011092 3.154236 3.426729 8 H 3.461754 2.517452 3.702734 3.973233 4.074689 9 C 3.158835 3.013218 2.297715 2.830144 3.901403 10 H 3.976007 3.699133 2.517029 3.465386 4.834501 11 H 3.385362 3.814544 1.088899 2.135254 4.269250 12 H 2.134758 1.088929 3.814671 3.385436 2.457383 13 C 2.920324 2.559115 1.514779 2.517279 4.006764 14 H 3.847557 3.329905 2.156419 3.388742 4.926588 15 H 3.488384 3.273354 2.128499 2.997449 4.529150 16 C 2.519399 1.514592 2.559520 2.924318 3.492572 17 H 3.385892 2.155571 3.318697 3.841538 4.288413 18 H 3.011573 2.129679 3.286853 3.509475 3.872683 19 O 3.560772 3.858393 2.927135 3.066810 4.019854 20 O 3.062790 2.934058 3.845419 3.544198 3.218363 21 C 3.707324 3.947162 3.934395 3.698479 3.849047 22 H 4.765301 4.851008 4.841241 4.758358 4.905619 23 H 3.771786 4.327385 4.311346 3.760336 3.645854 6 7 8 9 10 6 H 0.000000 7 C 3.892642 0.000000 8 H 4.827501 1.081421 0.000000 9 C 3.426252 1.383661 2.212834 0.000000 10 H 4.081497 2.212635 2.693360 1.081446 0.000000 11 H 2.459046 3.748335 4.485884 2.698001 2.634536 12 H 4.268492 2.706032 2.633856 3.753048 4.483133 13 C 3.490937 3.208360 3.461444 2.846928 2.777962 14 H 4.290685 3.351465 3.456703 2.815757 2.348095 15 H 3.859718 4.284564 4.510117 3.896012 3.761405 16 C 4.010911 2.845352 2.778145 3.196379 3.441218 17 H 4.919234 2.798042 2.335244 3.317949 3.411558 18 H 4.553008 3.893942 3.753939 4.276487 4.491141 19 O 3.220712 2.259450 3.257525 1.393714 2.110993 20 O 3.995135 1.392495 2.110716 2.259220 3.258391 21 C 3.832576 2.242276 3.157183 2.242793 3.158253 22 H 4.892230 2.851045 3.545162 2.853099 3.548863 23 H 3.623579 3.093268 4.047444 3.093466 4.048076 11 12 13 14 15 11 H 0.000000 12 H 4.890626 0.000000 13 C 2.219414 3.541426 0.000000 14 H 2.503469 4.218290 1.098253 0.000000 15 H 2.589798 4.215993 1.098726 1.747260 0.000000 16 C 3.541036 2.218741 1.557322 2.203287 2.180590 17 H 4.204307 2.507389 2.203575 2.343062 2.902497 18 H 4.229648 2.583353 2.180774 2.890656 2.278450 19 O 3.059849 4.547058 3.946770 4.032108 4.897162 20 O 4.529328 3.076151 4.376405 4.657327 5.401685 21 C 4.305083 4.326506 4.825730 5.014797 5.826629 22 H 5.116673 5.133946 5.632771 5.652567 6.673828 23 H 4.653101 4.679902 5.390477 5.738103 6.302459 16 17 18 19 20 16 C 0.000000 17 H 1.098392 0.000000 18 H 1.098741 1.746803 0.000000 19 O 4.372622 4.631331 5.405926 0.000000 20 O 3.946443 4.020943 4.899233 2.286599 0.000000 21 C 4.824699 4.996468 5.831949 1.419385 1.421219 22 H 5.629138 5.629796 6.673935 2.074153 2.076206 23 H 5.392815 5.725206 6.314708 2.062317 2.062006 21 22 23 21 C 0.000000 22 H 1.104717 0.000000 23 H 1.093367 1.807355 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.819868 -0.715344 1.461826 2 6 0 1.110023 -1.367634 0.277685 3 6 0 1.096922 1.365164 0.294409 4 6 0 0.811048 0.696014 1.470454 5 1 0 0.381565 -1.262600 2.292555 6 1 0 0.364678 1.227875 2.306850 7 6 0 -0.757262 -0.691375 -0.888521 8 1 0 -0.454295 -1.345507 -1.694619 9 6 0 -0.755741 0.692284 -0.886425 10 1 0 -0.450636 1.347848 -1.690584 11 1 0 0.952196 2.443555 0.251649 12 1 0 0.976193 -2.446930 0.223132 13 6 0 2.083442 0.787913 -0.699629 14 1 0 1.892295 1.192652 -1.702529 15 1 0 3.086757 1.144147 -0.428235 16 6 0 2.081908 -0.769300 -0.718017 17 1 0 1.872545 -1.150201 -1.726752 18 1 0 3.089118 -1.133855 -0.473355 19 8 0 -1.797889 1.143241 -0.078339 20 8 0 -1.793976 -1.143354 -0.076129 21 6 0 -2.591817 -0.000011 0.199702 22 1 0 -3.487988 -0.001445 -0.446266 23 1 0 -2.877856 -0.000900 1.254989 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9552674 0.9987640 0.9269649 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1754874486 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= 189 RedAO= T EigKep= 1.08D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Uni 3\Comp\Exercise 2\Method 3 Product\endo\B3ELY_ENDO_TS_afteropt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000040 0.000542 -0.000144 Ang= -0.06 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. Keep R1 ints in memory in canonical form, NReq=164758057. 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) = -500.490579193 A.U. after 12 cycles NFock= 12 Conv=0.46D-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 0.000013917 -0.000038640 0.000078761 2 6 0.000028423 -0.000035512 -0.000023087 3 6 0.000081245 0.000109343 0.000002932 4 6 -0.000056032 -0.000004554 -0.000044598 5 1 0.000009852 -0.000002946 -0.000005715 6 1 0.000018376 0.000009092 -0.000009235 7 6 -0.000418842 -0.000019792 -0.000086128 8 1 -0.000040946 0.000009148 0.000004949 9 6 0.000112503 0.000069028 0.000107236 10 1 0.000069375 0.000030035 -0.000054043 11 1 -0.000054439 -0.000006470 0.000028264 12 1 -0.000011579 0.000005777 -0.000008091 13 6 0.000024572 -0.000150512 0.000036346 14 1 0.000023489 -0.000014369 0.000018724 15 1 0.000018361 -0.000076423 -0.000044952 16 6 0.000002288 0.000126927 -0.000000708 17 1 -0.000010514 0.000043894 0.000014556 18 1 0.000035119 0.000041288 -0.000017285 19 8 -0.000243412 -0.000406484 -0.000066850 20 8 0.000579478 -0.000265254 -0.000121743 21 6 -0.000097220 0.000546572 0.000153469 22 1 -0.000054910 0.000106828 0.000003299 23 1 -0.000029101 -0.000076976 0.000033901 ------------------------------------------------------------------- Cartesian Forces: Max 0.000579478 RMS 0.000138364 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000375125 RMS 0.000057284 Search for a saddle point. Step number 12 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 5 6 7 8 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03900 0.00052 0.00253 0.00326 0.00514 Eigenvalues --- 0.01345 0.01460 0.01498 0.01620 0.02281 Eigenvalues --- 0.02394 0.02528 0.02889 0.03184 0.03533 Eigenvalues --- 0.03624 0.04080 0.04362 0.04644 0.05172 Eigenvalues --- 0.05189 0.05481 0.06948 0.07200 0.07481 Eigenvalues --- 0.07505 0.07956 0.08525 0.09089 0.09493 Eigenvalues --- 0.09624 0.10335 0.10659 0.10971 0.11810 Eigenvalues --- 0.11868 0.12633 0.14567 0.18594 0.18977 Eigenvalues --- 0.23068 0.25509 0.25750 0.25892 0.28657 Eigenvalues --- 0.29133 0.29884 0.30415 0.31510 0.31908 Eigenvalues --- 0.31984 0.32786 0.34007 0.35269 0.35273 Eigenvalues --- 0.35973 0.36066 0.38061 0.38791 0.39369 Eigenvalues --- 0.41532 0.41577 0.43844 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D60 D63 1 0.57158 0.56029 0.17112 -0.16825 -0.15462 D67 R13 D3 D56 D33 1 0.15152 -0.12117 -0.11814 0.11627 0.11525 RFO step: Lambda0=8.406848110D-08 Lambda=-1.43336115D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00853195 RMS(Int)= 0.00004313 Iteration 2 RMS(Cart)= 0.00005912 RMS(Int)= 0.00001133 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001133 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61293 0.00006 0.00000 0.00008 0.00008 2.61301 R2 2.66718 -0.00001 0.00000 -0.00004 -0.00003 2.66715 R3 2.05425 0.00000 0.00000 0.00002 0.00002 2.05427 R4 4.35217 -0.00005 0.00000 -0.00392 -0.00393 4.34824 R5 2.05778 0.00000 0.00000 -0.00001 -0.00001 2.05777 R6 2.86216 -0.00004 0.00000 0.00016 0.00017 2.86233 R7 2.61341 -0.00004 0.00000 -0.00037 -0.00037 2.61304 R8 4.34205 -0.00004 0.00000 0.00576 0.00576 4.34781 R9 2.05772 0.00000 0.00000 0.00007 0.00007 2.05779 R10 2.86252 -0.00007 0.00000 -0.00029 -0.00029 2.86223 R11 2.05423 0.00000 0.00000 0.00001 0.00001 2.05424 R12 2.04359 0.00001 0.00000 -0.00004 -0.00004 2.04355 R13 2.61474 -0.00002 0.00000 -0.00038 -0.00039 2.61435 R14 2.63143 0.00020 0.00000 0.00129 0.00129 2.63272 R15 2.04364 0.00000 0.00000 -0.00001 -0.00001 2.04363 R16 2.63374 -0.00005 0.00000 -0.00174 -0.00173 2.63200 R17 2.07540 -0.00001 0.00000 0.00015 0.00015 2.07555 R18 2.07629 0.00000 0.00000 -0.00001 -0.00001 2.07628 R19 2.94291 0.00017 0.00000 0.00060 0.00060 2.94351 R20 2.07566 0.00000 0.00000 -0.00015 -0.00015 2.07551 R21 2.07632 -0.00002 0.00000 -0.00003 -0.00003 2.07629 R22 2.68225 0.00032 0.00000 0.00308 0.00309 2.68534 R23 2.68571 -0.00038 0.00000 -0.00273 -0.00272 2.68299 R24 2.08761 -0.00004 0.00000 -0.00021 -0.00021 2.08740 R25 2.06616 0.00002 0.00000 0.00021 0.00021 2.06637 A1 2.06949 -0.00002 0.00000 -0.00055 -0.00056 2.06893 A2 2.09621 0.00001 0.00000 0.00051 0.00051 2.09672 A3 2.09003 0.00001 0.00000 0.00024 0.00024 2.09027 A4 1.69612 0.00001 0.00000 0.00229 0.00229 1.69841 A5 2.07681 0.00000 0.00000 0.00024 0.00024 2.07705 A6 2.10748 0.00002 0.00000 -0.00148 -0.00149 2.10599 A7 1.73759 0.00001 0.00000 -0.00154 -0.00153 1.73606 A8 1.64223 -0.00003 0.00000 0.00173 0.00172 1.64395 A9 2.02359 -0.00002 0.00000 0.00017 0.00018 2.02377 A10 1.69981 0.00002 0.00000 -0.00191 -0.00190 1.69791 A11 2.07728 0.00000 0.00000 -0.00051 -0.00051 2.07677 A12 2.10399 0.00003 0.00000 0.00241 0.00239 2.10638 A13 1.73420 0.00001 0.00000 0.00260 0.00261 1.73680 A14 1.64714 -0.00002 0.00000 -0.00311 -0.00312 1.64403 A15 2.02438 -0.00003 0.00000 -0.00084 -0.00083 2.02355 A16 2.06843 0.00002 0.00000 0.00059 0.00057 2.06900 A17 2.09038 -0.00001 0.00000 -0.00027 -0.00027 2.09011 A18 2.09722 -0.00001 0.00000 -0.00064 -0.00063 2.09659 A19 1.54349 0.00001 0.00000 0.00254 0.00255 1.54603 A20 1.86709 0.00003 0.00000 0.00128 0.00125 1.86834 A21 1.78534 0.00002 0.00000 -0.00111 -0.00109 1.78425 A22 2.22144 0.00002 0.00000 0.00001 0.00001 2.22145 A23 2.03434 0.00002 0.00000 -0.00143 -0.00142 2.03292 A24 1.90130 -0.00007 0.00000 -0.00022 -0.00024 1.90106 A25 1.86974 -0.00001 0.00000 -0.00126 -0.00129 1.86845 A26 1.54794 0.00005 0.00000 -0.00172 -0.00171 1.54623 A27 1.78256 -0.00007 0.00000 0.00145 0.00148 1.78404 A28 2.22103 -0.00004 0.00000 -0.00048 -0.00048 2.22056 A29 1.90035 0.00008 0.00000 0.00118 0.00118 1.90153 A30 2.03304 -0.00003 0.00000 0.00023 0.00023 2.03328 A31 1.92353 -0.00002 0.00000 -0.00090 -0.00088 1.92265 A32 1.88500 -0.00002 0.00000 0.00107 0.00109 1.88609 A33 1.96943 -0.00001 0.00000 -0.00026 -0.00031 1.96912 A34 1.83901 -0.00002 0.00000 -0.00078 -0.00079 1.83822 A35 1.93644 0.00003 0.00000 0.00021 0.00022 1.93666 A36 1.90500 0.00004 0.00000 0.00068 0.00069 1.90569 A37 1.96914 -0.00004 0.00000 0.00016 0.00011 1.96925 A38 1.92244 -0.00002 0.00000 0.00027 0.00029 1.92273 A39 1.88679 0.00000 0.00000 -0.00091 -0.00090 1.88589 A40 1.93669 0.00004 0.00000 -0.00006 -0.00005 1.93664 A41 1.90523 0.00004 0.00000 0.00038 0.00040 1.90563 A42 1.83814 -0.00002 0.00000 0.00014 0.00013 1.83827 A43 1.84545 -0.00010 0.00000 0.00026 0.00023 1.84568 A44 1.84425 0.00007 0.00000 0.00232 0.00227 1.84652 A45 1.87125 0.00006 0.00000 0.00095 0.00093 1.87218 A46 1.91799 0.00003 0.00000 0.00027 0.00028 1.91826 A47 1.91352 -0.00005 0.00000 -0.00218 -0.00218 1.91134 A48 1.91864 -0.00014 0.00000 -0.00086 -0.00085 1.91779 A49 1.91084 0.00007 0.00000 0.00208 0.00208 1.91293 A50 1.93066 0.00004 0.00000 -0.00023 -0.00023 1.93042 D1 -1.15069 0.00002 0.00000 -0.00214 -0.00213 -1.15282 D2 -2.98567 0.00000 0.00000 -0.00180 -0.00180 -2.98746 D3 0.57944 -0.00001 0.00000 0.00100 0.00099 0.58043 D4 1.74077 0.00001 0.00000 -0.00123 -0.00122 1.73955 D5 -0.09421 -0.00001 0.00000 -0.00088 -0.00088 -0.09509 D6 -2.81229 -0.00001 0.00000 0.00192 0.00191 -2.81038 D7 -0.00318 0.00001 0.00000 0.00419 0.00419 0.00100 D8 2.89066 -0.00001 0.00000 0.00263 0.00263 2.89330 D9 -2.89555 0.00002 0.00000 0.00323 0.00324 -2.89231 D10 -0.00170 0.00000 0.00000 0.00168 0.00168 -0.00002 D11 -3.03276 -0.00001 0.00000 -0.00850 -0.00850 -3.04126 D12 1.00425 -0.00004 0.00000 -0.00971 -0.00972 0.99452 D13 -0.99315 0.00002 0.00000 -0.00947 -0.00946 -1.00261 D14 -0.91908 0.00000 0.00000 -0.00800 -0.00800 -0.92709 D15 3.11793 -0.00003 0.00000 -0.00922 -0.00923 3.10870 D16 1.12053 0.00003 0.00000 -0.00897 -0.00896 1.11156 D17 1.12613 -0.00002 0.00000 -0.00769 -0.00769 1.11844 D18 -1.12005 -0.00005 0.00000 -0.00891 -0.00891 -1.12895 D19 -3.11745 0.00000 0.00000 -0.00866 -0.00864 -3.12609 D20 -0.53868 0.00001 0.00000 -0.01295 -0.01296 -0.55163 D21 -2.71341 -0.00001 0.00000 -0.01320 -0.01319 -2.72660 D22 1.56994 0.00003 0.00000 -0.01300 -0.01300 1.55694 D23 1.22163 0.00000 0.00000 -0.00946 -0.00947 1.21216 D24 -0.95309 -0.00001 0.00000 -0.00970 -0.00971 -0.96280 D25 -2.95293 0.00002 0.00000 -0.00950 -0.00952 -2.96245 D26 3.01416 0.00000 0.00000 -0.01027 -0.01027 3.00388 D27 0.83943 -0.00002 0.00000 -0.01051 -0.01051 0.82892 D28 -1.16041 0.00002 0.00000 -0.01031 -0.01032 -1.17073 D29 1.15453 -0.00001 0.00000 -0.00228 -0.00229 1.15224 D30 -1.73832 0.00000 0.00000 -0.00078 -0.00079 -1.73910 D31 2.98789 0.00001 0.00000 -0.00053 -0.00053 2.98737 D32 0.09504 0.00003 0.00000 0.00098 0.00098 0.09602 D33 -0.58292 -0.00001 0.00000 0.00203 0.00204 -0.58088 D34 2.80742 0.00001 0.00000 0.00353 0.00354 2.81096 D35 -0.98913 -0.00002 0.00000 -0.00958 -0.00958 -0.99871 D36 3.04609 0.00001 0.00000 -0.00814 -0.00814 3.03794 D37 1.00701 0.00003 0.00000 -0.00810 -0.00811 0.99890 D38 -3.10346 -0.00002 0.00000 -0.00918 -0.00918 -3.11264 D39 0.93176 0.00001 0.00000 -0.00775 -0.00775 0.92401 D40 -1.10732 0.00003 0.00000 -0.00771 -0.00772 -1.11504 D41 1.13316 0.00001 0.00000 -0.00806 -0.00807 1.12510 D42 -1.11480 0.00004 0.00000 -0.00662 -0.00663 -1.12144 D43 3.12930 0.00007 0.00000 -0.00659 -0.00660 3.12270 D44 2.73819 0.00001 0.00000 -0.01462 -0.01463 2.72356 D45 -1.54454 -0.00003 0.00000 -0.01543 -0.01543 -1.55997 D46 0.56274 -0.00001 0.00000 -0.01401 -0.01401 0.54873 D47 0.97115 -0.00001 0.00000 -0.01092 -0.01092 0.96024 D48 2.97161 -0.00005 0.00000 -0.01173 -0.01172 2.95989 D49 -1.20429 -0.00002 0.00000 -0.01032 -0.01030 -1.21459 D50 -0.82022 0.00000 0.00000 -0.01209 -0.01209 -0.83231 D51 1.18024 -0.00004 0.00000 -0.01290 -0.01289 1.16734 D52 -2.99566 -0.00002 0.00000 -0.01148 -0.01148 -3.00714 D53 -0.00875 0.00002 0.00000 0.01110 0.01110 0.00236 D54 1.76785 0.00005 0.00000 0.00751 0.00750 1.77534 D55 -1.92418 0.00007 0.00000 0.00950 0.00949 -1.91469 D56 -1.77733 -0.00002 0.00000 0.00663 0.00663 -1.77070 D57 -0.00074 0.00001 0.00000 0.00303 0.00303 0.00229 D58 2.59042 0.00003 0.00000 0.00503 0.00502 2.59544 D59 1.90904 0.00002 0.00000 0.01034 0.01034 1.91939 D60 -2.59755 0.00006 0.00000 0.00674 0.00674 -2.59081 D61 -0.00639 0.00007 0.00000 0.00874 0.00873 0.00234 D62 2.17648 -0.00007 0.00000 -0.01279 -0.01282 2.16367 D63 -2.45815 -0.00004 0.00000 -0.01082 -0.01082 -2.46898 D64 0.20432 -0.00008 0.00000 -0.01363 -0.01363 0.19069 D65 -2.16805 0.00004 0.00000 0.00069 0.00071 -2.16735 D66 -0.19455 0.00002 0.00000 0.00040 0.00039 -0.19416 D67 2.46325 0.00003 0.00000 0.00185 0.00185 2.46510 D68 -0.01587 0.00001 0.00000 0.01798 0.01797 0.00210 D69 2.15104 -0.00001 0.00000 0.01841 0.01840 2.16944 D70 -2.11394 0.00001 0.00000 0.01876 0.01876 -2.09517 D71 -2.18425 0.00002 0.00000 0.01919 0.01920 -2.16505 D72 -0.01733 0.00000 0.00000 0.01963 0.01963 0.00229 D73 2.00087 0.00002 0.00000 0.01998 0.01999 2.02086 D74 2.07996 0.00000 0.00000 0.01962 0.01962 2.09958 D75 -2.03631 -0.00001 0.00000 0.02006 0.02005 -2.01626 D76 -0.01811 0.00001 0.00000 0.02041 0.02041 0.00231 D77 0.31953 -0.00006 0.00000 -0.00886 -0.00886 0.31067 D78 -1.76521 0.00006 0.00000 -0.00854 -0.00854 -1.77375 D79 2.39244 0.00003 0.00000 -0.00702 -0.00702 2.38542 D80 -0.32326 0.00009 0.00000 0.01390 0.01390 -0.30936 D81 1.76106 0.00008 0.00000 0.01431 0.01431 1.77537 D82 -2.39790 0.00008 0.00000 0.01482 0.01482 -2.38308 Item Value Threshold Converged? Maximum Force 0.000375 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.035638 0.001800 NO RMS Displacement 0.008536 0.001200 NO Predicted change in Energy=-7.190070D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.785805 0.704844 1.529740 2 6 0 -1.107717 1.366286 0.358906 3 6 0 -1.109336 -1.366522 0.357568 4 6 0 -0.787252 -0.706549 1.529199 5 1 0 -0.318759 1.243701 2.350247 6 1 0 -0.321265 -1.246835 2.349346 7 6 0 0.716626 0.690982 -0.870032 8 1 0 0.388524 1.344961 -1.666327 9 6 0 0.717148 -0.692471 -0.868448 10 1 0 0.391124 -1.347772 -1.664566 11 1 0 -0.973008 -2.445613 0.305070 12 1 0 -0.969437 2.445137 0.306774 13 6 0 -2.115386 -0.777956 -0.609667 14 1 0 -1.942006 -1.169583 -1.621052 15 1 0 -3.113188 -1.139580 -0.325399 16 6 0 -2.115609 0.779683 -0.607689 17 1 0 -1.944662 1.173900 -1.618461 18 1 0 -3.112877 1.140233 -0.320196 19 8 0 1.778837 -1.143464 -0.087870 20 8 0 1.780254 1.144071 -0.092637 21 6 0 2.579805 0.001126 0.172257 22 1 0 3.464116 -0.000291 -0.489664 23 1 0 2.885063 0.002311 1.222259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382745 0.000000 3 C 2.401920 2.732809 0.000000 4 C 1.411394 2.401860 1.382759 0.000000 5 H 1.087074 2.145441 3.377728 2.167275 0.000000 6 H 2.167165 3.377686 2.145358 1.087058 2.490538 7 C 2.831324 2.300989 3.012385 3.157698 3.427494 8 H 3.464627 2.518086 3.700254 3.975240 4.079628 9 C 3.156368 3.012475 2.300762 2.830570 3.896391 10 H 3.975171 3.702306 2.518086 3.464083 4.830982 11 H 3.385298 3.814659 1.088935 2.134793 4.268704 12 H 2.134944 1.088926 3.814564 3.385357 2.458172 13 C 2.922934 2.559552 1.514625 2.518688 4.009496 14 H 3.844186 3.323688 2.155704 3.387025 4.922406 15 H 3.501450 3.281700 2.129171 3.006165 4.544001 16 C 2.518448 1.514680 2.559395 2.922278 3.491900 17 H 3.387349 2.155799 3.325087 3.844925 4.289414 18 H 3.004512 2.129072 3.279842 3.498485 3.866402 19 O 3.551097 3.851058 2.930822 3.064412 4.005357 20 O 3.067521 2.931493 3.854283 3.556296 3.222339 21 C 3.696661 3.936536 3.938853 3.698536 3.832663 22 H 4.757839 4.846572 4.847769 4.759070 4.891090 23 H 3.750115 4.306750 4.310060 3.752678 3.616336 6 7 8 9 10 6 H 0.000000 7 C 3.898301 0.000000 8 H 4.831856 1.081400 0.000000 9 C 3.426342 1.383454 2.212630 0.000000 10 H 4.077889 2.212183 2.692734 1.081441 0.000000 11 H 2.457825 3.751528 4.484265 2.703198 2.635447 12 H 4.268828 2.702728 2.635825 3.751040 4.485918 13 C 3.492059 3.200916 3.448604 2.845614 2.778506 14 H 4.289153 3.330775 3.428754 2.804487 2.340329 15 H 3.867894 4.279610 4.498113 3.894391 3.757249 16 C 4.008803 2.845742 2.776857 3.203083 3.453515 17 H 4.923299 2.806387 2.339938 3.336329 3.437565 18 H 4.540666 3.894771 3.756833 4.281177 4.502835 19 O 3.218872 2.259483 3.258336 1.392796 2.110322 20 O 4.011994 1.393175 2.110396 2.259417 3.257288 21 C 3.835796 2.243591 3.160378 2.243576 3.159710 22 H 4.893155 2.858538 3.557177 2.858046 3.555191 23 H 3.620943 3.090965 4.047140 3.090895 4.046753 11 12 13 14 15 11 H 0.000000 12 H 4.890752 0.000000 13 C 2.218750 3.541383 0.000000 14 H 2.505425 4.210535 1.098331 0.000000 15 H 2.585263 4.224395 1.098722 1.746792 0.000000 16 C 3.541356 2.218939 1.557641 2.203788 2.181381 17 H 4.212477 2.504723 2.203759 2.343486 2.896490 18 H 4.222356 2.586543 2.181337 2.898002 2.279819 19 O 3.069633 4.537269 3.945990 4.024426 4.897790 20 O 4.541416 3.068078 4.374645 4.641581 5.405092 21 C 4.315861 4.311427 4.823193 5.003328 5.827439 22 H 5.128282 5.125507 5.634715 5.645657 6.677267 23 H 4.660288 4.654318 5.382309 5.723491 6.299061 16 17 18 19 20 16 C 0.000000 17 H 1.098312 0.000000 18 H 1.098723 1.746812 0.000000 19 O 4.374405 4.645141 5.403528 0.000000 20 O 3.946620 4.025423 4.898422 2.287541 0.000000 21 C 4.823005 5.005284 5.826380 1.421021 1.419779 22 H 5.635213 5.648698 6.677302 2.075681 2.074268 23 H 5.381425 5.724382 6.296770 2.062273 2.062321 21 22 23 21 C 0.000000 22 H 1.104603 0.000000 23 H 1.093475 1.807205 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.813106 -0.702315 1.468185 2 6 0 1.101921 -1.366038 0.290033 3 6 0 1.104282 1.366763 0.283553 4 6 0 0.814940 0.709075 1.464971 5 1 0 0.369064 -1.239490 2.302451 6 1 0 0.372253 1.251039 2.296835 7 6 0 -0.755924 -0.692401 -0.888601 8 1 0 -0.450432 -1.347968 -1.692550 9 6 0 -0.756006 0.691052 -0.889584 10 1 0 -0.452214 1.344764 -1.695739 11 1 0 0.966845 2.445801 0.232879 12 1 0 0.961928 -2.444937 0.243805 13 6 0 2.082687 0.776063 -0.710372 14 1 0 1.881169 1.165870 -1.717234 15 1 0 3.088160 1.137877 -0.454827 16 6 0 2.082521 -0.781571 -0.705495 17 1 0 1.883228 -1.177606 -1.710347 18 1 0 3.087345 -1.141922 -0.445365 19 8 0 -1.795295 1.143852 -0.080429 20 8 0 -1.797497 -1.143688 -0.080887 21 6 0 -2.588992 0.000017 0.204156 22 1 0 -3.491489 0.000503 -0.432747 23 1 0 -2.864731 0.000884 1.262294 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9540521 0.9990869 0.9273817 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1739070650 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= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Uni 3\Comp\Exercise 2\Method 3 Product\endo\B3ELY_ENDO_TS_afteropt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.003695 0.000081 0.000911 Ang= 0.44 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. Keep R1 ints in memory in canonical form, NReq=164758057. 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) = -500.490585036 A.U. after 11 cycles NFock= 11 Conv=0.58D-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 -0.000023337 0.000031310 -0.000004790 2 6 0.000011272 -0.000015928 -0.000034080 3 6 -0.000031952 -0.000012528 0.000018124 4 6 0.000018729 -0.000020761 0.000000770 5 1 -0.000003944 -0.000001489 -0.000000595 6 1 -0.000011480 -0.000008607 0.000006452 7 6 0.000109949 -0.000015862 0.000072003 8 1 0.000040928 -0.000020690 -0.000024773 9 6 -0.000177918 -0.000029716 -0.000067931 10 1 -0.000046100 -0.000018723 0.000026107 11 1 0.000015436 0.000002845 -0.000015076 12 1 -0.000006601 -0.000001738 0.000004351 13 6 0.000010924 0.000004916 0.000001102 14 1 0.000000405 -0.000003825 0.000002099 15 1 0.000000438 0.000004264 -0.000000041 16 6 0.000002397 0.000020528 0.000015854 17 1 -0.000000604 -0.000003489 0.000001405 18 1 -0.000000380 0.000004081 0.000001901 19 8 0.000317065 0.000253716 -0.000075284 20 8 -0.000229324 0.000272069 -0.000030690 21 6 0.000011239 -0.000420112 0.000076644 22 1 -0.000009401 -0.000069318 0.000011039 23 1 0.000002261 0.000049057 0.000015407 ------------------------------------------------------------------- Cartesian Forces: Max 0.000420112 RMS 0.000089759 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000280782 RMS 0.000036143 Search for a saddle point. Step number 13 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 5 6 7 8 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03886 0.00017 0.00219 0.00344 0.00516 Eigenvalues --- 0.01345 0.01459 0.01499 0.01620 0.02281 Eigenvalues --- 0.02409 0.02532 0.02886 0.03181 0.03539 Eigenvalues --- 0.03627 0.04080 0.04362 0.04647 0.05164 Eigenvalues --- 0.05190 0.05479 0.06846 0.07202 0.07473 Eigenvalues --- 0.07505 0.07958 0.08525 0.09072 0.09520 Eigenvalues --- 0.09620 0.10352 0.10659 0.10979 0.11810 Eigenvalues --- 0.11868 0.12642 0.14568 0.18597 0.18962 Eigenvalues --- 0.23086 0.25505 0.25777 0.25893 0.28657 Eigenvalues --- 0.29178 0.29884 0.30415 0.31510 0.31908 Eigenvalues --- 0.31984 0.32788 0.34007 0.35269 0.35273 Eigenvalues --- 0.35973 0.36066 0.38063 0.38791 0.39372 Eigenvalues --- 0.41538 0.41581 0.43844 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D60 D63 1 0.57091 0.56030 0.17323 -0.16797 -0.15340 D67 R13 D3 D56 D33 1 0.14845 -0.12105 -0.11800 0.11712 0.11525 RFO step: Lambda0=2.345749983D-11 Lambda=-3.26606344D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00281108 RMS(Int)= 0.00000610 Iteration 2 RMS(Cart)= 0.00000763 RMS(Int)= 0.00000188 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000188 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61301 -0.00001 0.00000 0.00018 0.00018 2.61319 R2 2.66715 0.00003 0.00000 0.00008 0.00008 2.66723 R3 2.05427 0.00000 0.00000 -0.00002 -0.00002 2.05425 R4 4.34824 0.00001 0.00000 -0.00368 -0.00368 4.34456 R5 2.05777 0.00000 0.00000 -0.00001 -0.00001 2.05776 R6 2.86233 -0.00002 0.00000 -0.00006 -0.00006 2.86227 R7 2.61304 0.00000 0.00000 -0.00015 -0.00015 2.61289 R8 4.34781 0.00001 0.00000 0.00431 0.00431 4.35212 R9 2.05779 0.00000 0.00000 0.00000 0.00000 2.05779 R10 2.86223 -0.00001 0.00000 -0.00003 -0.00003 2.86220 R11 2.05424 0.00000 0.00000 0.00006 0.00006 2.05430 R12 2.04355 -0.00001 0.00000 0.00009 0.00009 2.04363 R13 2.61435 0.00001 0.00000 -0.00011 -0.00012 2.61423 R14 2.63272 -0.00003 0.00000 -0.00035 -0.00035 2.63237 R15 2.04363 0.00001 0.00000 -0.00015 -0.00015 2.04348 R16 2.63200 0.00010 0.00000 0.00000 0.00000 2.63200 R17 2.07555 0.00000 0.00000 0.00005 0.00005 2.07560 R18 2.07628 0.00000 0.00000 0.00000 0.00000 2.07629 R19 2.94351 0.00001 0.00000 0.00005 0.00006 2.94357 R20 2.07551 0.00000 0.00000 -0.00006 -0.00006 2.07545 R21 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R22 2.68534 -0.00025 0.00000 -0.00167 -0.00167 2.68367 R23 2.68299 0.00028 0.00000 0.00207 0.00207 2.68506 R24 2.08740 -0.00001 0.00000 -0.00011 -0.00011 2.08728 R25 2.06637 0.00001 0.00000 0.00016 0.00016 2.06653 A1 2.06893 0.00000 0.00000 -0.00025 -0.00026 2.06868 A2 2.09672 0.00000 0.00000 0.00019 0.00019 2.09692 A3 2.09027 0.00000 0.00000 -0.00004 -0.00004 2.09023 A4 1.69841 0.00000 0.00000 0.00106 0.00106 1.69947 A5 2.07705 0.00000 0.00000 -0.00021 -0.00021 2.07683 A6 2.10599 0.00000 0.00000 -0.00088 -0.00088 2.10511 A7 1.73606 0.00000 0.00000 -0.00040 -0.00040 1.73567 A8 1.64395 0.00001 0.00000 0.00174 0.00174 1.64569 A9 2.02377 0.00000 0.00000 0.00009 0.00009 2.02386 A10 1.69791 0.00000 0.00000 -0.00055 -0.00055 1.69736 A11 2.07677 0.00000 0.00000 0.00024 0.00024 2.07701 A12 2.10638 -0.00001 0.00000 0.00069 0.00069 2.10706 A13 1.73680 0.00000 0.00000 0.00017 0.00017 1.73697 A14 1.64403 -0.00001 0.00000 -0.00182 -0.00182 1.64220 A15 2.02355 0.00001 0.00000 -0.00001 -0.00001 2.02354 A16 2.06900 -0.00001 0.00000 0.00021 0.00021 2.06921 A17 2.09011 0.00001 0.00000 0.00014 0.00014 2.09026 A18 2.09659 0.00000 0.00000 -0.00014 -0.00014 2.09645 A19 1.54603 0.00001 0.00000 0.00182 0.00183 1.54786 A20 1.86834 -0.00001 0.00000 0.00091 0.00091 1.86925 A21 1.78425 -0.00002 0.00000 -0.00087 -0.00087 1.78338 A22 2.22145 -0.00003 0.00000 -0.00138 -0.00138 2.22007 A23 2.03292 -0.00001 0.00000 -0.00036 -0.00036 2.03255 A24 1.90106 0.00004 0.00000 0.00059 0.00059 1.90165 A25 1.86845 0.00001 0.00000 -0.00093 -0.00093 1.86752 A26 1.54623 -0.00002 0.00000 -0.00204 -0.00204 1.54418 A27 1.78404 0.00004 0.00000 0.00177 0.00177 1.78581 A28 2.22056 0.00002 0.00000 0.00125 0.00124 2.22180 A29 1.90153 -0.00005 0.00000 -0.00016 -0.00016 1.90136 A30 2.03328 0.00002 0.00000 -0.00027 -0.00027 2.03301 A31 1.92265 0.00000 0.00000 -0.00028 -0.00028 1.92237 A32 1.88609 0.00000 0.00000 0.00038 0.00038 1.88647 A33 1.96912 0.00000 0.00000 0.00007 0.00006 1.96918 A34 1.83822 0.00000 0.00000 -0.00024 -0.00024 1.83797 A35 1.93666 0.00000 0.00000 0.00008 0.00008 1.93674 A36 1.90569 0.00000 0.00000 -0.00001 -0.00001 1.90568 A37 1.96925 0.00000 0.00000 -0.00008 -0.00009 1.96916 A38 1.92273 0.00000 0.00000 0.00036 0.00036 1.92309 A39 1.88589 0.00000 0.00000 -0.00040 -0.00040 1.88549 A40 1.93664 0.00000 0.00000 -0.00007 -0.00007 1.93657 A41 1.90563 0.00000 0.00000 -0.00003 -0.00002 1.90561 A42 1.83827 0.00000 0.00000 0.00024 0.00024 1.83851 A43 1.84568 0.00009 0.00000 0.00164 0.00163 1.84731 A44 1.84652 -0.00005 0.00000 0.00027 0.00026 1.84677 A45 1.87218 -0.00002 0.00000 0.00032 0.00032 1.87249 A46 1.91826 -0.00006 0.00000 -0.00039 -0.00039 1.91788 A47 1.91134 0.00006 0.00000 0.00117 0.00117 1.91251 A48 1.91779 0.00005 0.00000 0.00030 0.00030 1.91809 A49 1.91293 -0.00002 0.00000 -0.00103 -0.00103 1.91190 A50 1.93042 0.00000 0.00000 -0.00036 -0.00036 1.93007 D1 -1.15282 0.00000 0.00000 -0.00048 -0.00048 -1.15330 D2 -2.98746 0.00000 0.00000 -0.00060 -0.00060 -2.98806 D3 0.58043 0.00001 0.00000 0.00204 0.00204 0.58247 D4 1.73955 0.00000 0.00000 -0.00095 -0.00095 1.73860 D5 -0.09509 0.00000 0.00000 -0.00107 -0.00107 -0.09616 D6 -2.81038 0.00001 0.00000 0.00157 0.00157 -2.80881 D7 0.00100 0.00000 0.00000 -0.00018 -0.00018 0.00083 D8 2.89330 0.00000 0.00000 0.00073 0.00073 2.89403 D9 -2.89231 0.00000 0.00000 0.00026 0.00026 -2.89205 D10 -0.00002 0.00000 0.00000 0.00117 0.00117 0.00115 D11 -3.04126 -0.00001 0.00000 -0.00142 -0.00141 -3.04268 D12 0.99452 0.00001 0.00000 -0.00082 -0.00082 0.99371 D13 -1.00261 -0.00002 0.00000 -0.00144 -0.00144 -1.00405 D14 -0.92709 -0.00001 0.00000 -0.00145 -0.00145 -0.92854 D15 3.10870 0.00002 0.00000 -0.00085 -0.00085 3.10785 D16 1.11156 -0.00002 0.00000 -0.00148 -0.00147 1.11009 D17 1.11844 -0.00001 0.00000 -0.00103 -0.00103 1.11741 D18 -1.12895 0.00002 0.00000 -0.00043 -0.00043 -1.12939 D19 -3.12609 -0.00002 0.00000 -0.00106 -0.00105 -3.12715 D20 -0.55163 -0.00001 0.00000 -0.00530 -0.00530 -0.55693 D21 -2.72660 -0.00001 0.00000 -0.00541 -0.00541 -2.73201 D22 1.55694 -0.00001 0.00000 -0.00566 -0.00566 1.55128 D23 1.21216 0.00000 0.00000 -0.00315 -0.00315 1.20902 D24 -0.96280 0.00000 0.00000 -0.00326 -0.00326 -0.96606 D25 -2.96245 0.00000 0.00000 -0.00351 -0.00351 -2.96596 D26 3.00388 0.00000 0.00000 -0.00268 -0.00268 3.00120 D27 0.82892 0.00000 0.00000 -0.00279 -0.00279 0.82613 D28 -1.17073 0.00000 0.00000 -0.00304 -0.00304 -1.17377 D29 1.15224 -0.00001 0.00000 -0.00077 -0.00077 1.15147 D30 -1.73910 -0.00001 0.00000 -0.00173 -0.00173 -1.74083 D31 2.98737 -0.00001 0.00000 -0.00084 -0.00084 2.98653 D32 0.09602 -0.00001 0.00000 -0.00179 -0.00179 0.09423 D33 -0.58088 0.00000 0.00000 0.00157 0.00157 -0.57931 D34 2.81096 0.00000 0.00000 0.00062 0.00062 2.81158 D35 -0.99871 0.00001 0.00000 -0.00065 -0.00065 -0.99935 D36 3.03794 0.00000 0.00000 -0.00102 -0.00102 3.03693 D37 0.99890 -0.00002 0.00000 -0.00041 -0.00041 0.99849 D38 -3.11264 0.00001 0.00000 -0.00079 -0.00079 -3.11343 D39 0.92401 0.00000 0.00000 -0.00116 -0.00116 0.92285 D40 -1.11504 -0.00002 0.00000 -0.00055 -0.00055 -1.11559 D41 1.12510 0.00001 0.00000 -0.00039 -0.00039 1.12471 D42 -1.12144 -0.00001 0.00000 -0.00076 -0.00076 -1.12220 D43 3.12270 -0.00003 0.00000 -0.00015 -0.00016 3.12255 D44 2.72356 0.00000 0.00000 -0.00491 -0.00491 2.71865 D45 -1.55997 0.00000 0.00000 -0.00513 -0.00513 -1.56510 D46 0.54873 0.00000 0.00000 -0.00485 -0.00485 0.54388 D47 0.96024 0.00000 0.00000 -0.00326 -0.00326 0.95697 D48 2.95989 0.00000 0.00000 -0.00349 -0.00349 2.95640 D49 -1.21459 0.00000 0.00000 -0.00320 -0.00320 -1.21780 D50 -0.83231 0.00001 0.00000 -0.00252 -0.00252 -0.83483 D51 1.16734 0.00001 0.00000 -0.00274 -0.00274 1.16460 D52 -3.00714 0.00001 0.00000 -0.00246 -0.00246 -3.00960 D53 0.00236 -0.00002 0.00000 0.00095 0.00095 0.00330 D54 1.77534 -0.00002 0.00000 -0.00199 -0.00199 1.77335 D55 -1.91469 -0.00004 0.00000 -0.00057 -0.00057 -1.91526 D56 -1.77070 -0.00001 0.00000 -0.00162 -0.00162 -1.77231 D57 0.00229 -0.00002 0.00000 -0.00455 -0.00455 -0.00226 D58 2.59544 -0.00004 0.00000 -0.00313 -0.00313 2.59231 D59 1.91939 -0.00002 0.00000 0.00064 0.00065 1.92003 D60 -2.59081 -0.00003 0.00000 -0.00229 -0.00229 -2.59310 D61 0.00234 -0.00005 0.00000 -0.00087 -0.00087 0.00147 D62 2.16367 -0.00001 0.00000 -0.00298 -0.00298 2.16069 D63 -2.46898 0.00000 0.00000 -0.00143 -0.00143 -2.47041 D64 0.19069 0.00000 0.00000 -0.00382 -0.00382 0.18687 D65 -2.16735 0.00002 0.00000 0.00513 0.00513 -2.16221 D66 -0.19416 0.00003 0.00000 0.00485 0.00485 -0.18931 D67 2.46510 0.00002 0.00000 0.00663 0.00663 2.47173 D68 0.00210 0.00000 0.00000 0.00625 0.00625 0.00834 D69 2.16944 0.00000 0.00000 0.00659 0.00659 2.17604 D70 -2.09517 0.00000 0.00000 0.00682 0.00683 -2.08835 D71 -2.16505 0.00000 0.00000 0.00650 0.00650 -2.15855 D72 0.00229 0.00000 0.00000 0.00685 0.00685 0.00914 D73 2.02086 0.00000 0.00000 0.00708 0.00708 2.02794 D74 2.09958 0.00000 0.00000 0.00676 0.00676 2.10634 D75 -2.01626 0.00000 0.00000 0.00711 0.00711 -2.00915 D76 0.00231 0.00000 0.00000 0.00734 0.00734 0.00965 D77 0.31067 -0.00004 0.00000 -0.00726 -0.00726 0.30341 D78 -1.77375 -0.00005 0.00000 -0.00760 -0.00760 -1.78134 D79 2.38542 -0.00004 0.00000 -0.00765 -0.00766 2.37776 D80 -0.30936 0.00002 0.00000 0.00690 0.00690 -0.30246 D81 1.77537 -0.00004 0.00000 0.00679 0.00679 1.78216 D82 -2.38308 -0.00002 0.00000 0.00588 0.00588 -2.37720 Item Value Threshold Converged? Maximum Force 0.000281 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.013027 0.001800 NO RMS Displacement 0.002810 0.001200 NO Predicted change in Energy=-1.632287D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.783712 0.704895 1.529080 2 6 0 -1.105359 1.365924 0.357825 3 6 0 -1.110479 -1.366875 0.358276 4 6 0 -0.786923 -0.706540 1.529206 5 1 0 -0.315285 1.243511 2.348946 6 1 0 -0.321893 -1.247168 2.349709 7 6 0 0.715861 0.690301 -0.871926 8 1 0 0.387931 1.342706 -1.669643 9 6 0 0.717418 -0.693090 -0.870057 10 1 0 0.389614 -1.349822 -1.664156 11 1 0 -0.974816 -2.446056 0.305912 12 1 0 -0.966278 2.444648 0.305270 13 6 0 -2.114755 -0.777594 -0.610345 14 1 0 -1.938354 -1.167500 -1.621903 15 1 0 -3.113038 -1.140603 -0.329543 16 6 0 -2.116450 0.780069 -0.605826 17 1 0 -1.950150 1.176008 -1.616668 18 1 0 -3.112778 1.139170 -0.313302 19 8 0 1.780947 -1.142911 -0.091311 20 8 0 1.779556 1.145061 -0.095933 21 6 0 2.578845 0.001644 0.173536 22 1 0 3.467019 0.000596 -0.483093 23 1 0 2.878271 0.004224 1.225303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382843 0.000000 3 C 2.402039 2.732804 0.000000 4 C 1.411439 2.401800 1.382681 0.000000 5 H 1.087064 2.145638 3.377753 2.167283 0.000000 6 H 2.167317 3.377821 2.145229 1.087087 2.490688 7 C 2.830859 2.299042 3.013451 3.158316 3.426852 8 H 3.465743 2.518150 3.701286 3.976471 4.080859 9 C 3.156519 3.011602 2.303041 2.831905 3.896007 10 H 3.974332 3.701166 2.518095 3.463468 4.829829 11 H 3.385433 3.814568 1.088934 2.134869 4.268708 12 H 2.134896 1.088922 3.814619 3.385288 2.458278 13 C 2.923455 2.559473 1.514611 2.519099 4.010032 14 H 3.842884 3.321361 2.155512 3.386408 4.920870 15 H 3.505154 3.284194 2.129445 3.009014 4.548156 16 C 2.517869 1.514646 2.559461 2.921645 3.491367 17 H 3.387957 2.156006 3.327417 3.846245 4.289922 18 H 3.001252 2.128746 3.277267 3.494435 3.863213 19 O 3.552116 3.850550 2.934729 3.067646 4.005502 20 O 3.066717 2.928721 3.855961 3.557572 3.221100 21 C 3.693082 3.933012 3.939301 3.696994 3.827614 22 H 4.755374 4.845400 4.850914 4.758720 4.885806 23 H 3.740766 4.298377 4.306016 3.745823 3.605163 6 7 8 9 10 6 H 0.000000 7 C 3.899956 0.000000 8 H 4.833890 1.081445 0.000000 9 C 3.428420 1.383393 2.211869 0.000000 10 H 4.077732 2.212728 2.692534 1.081363 0.000000 11 H 2.457793 3.752656 4.484932 2.705448 2.635254 12 H 4.269013 2.700578 2.635990 3.749884 4.484985 13 C 3.492388 3.199301 3.446915 2.845311 2.776658 14 H 4.288705 3.325470 3.422720 2.800618 2.335479 15 H 3.870431 4.278651 4.496607 3.894203 3.754136 16 C 4.008156 2.846200 2.778523 3.204812 3.454976 17 H 4.924952 2.810368 2.344614 3.341687 3.443337 18 H 4.535998 3.895127 3.759793 4.282236 4.504068 19 O 3.223567 2.259299 3.257287 1.392795 2.110085 20 O 4.014974 1.392989 2.110035 2.259691 3.258175 21 C 3.835303 2.244538 3.161623 2.244249 3.161693 22 H 4.892600 2.862822 3.562295 2.862035 3.562157 23 H 3.615428 3.089512 4.046485 3.089670 4.046706 11 12 13 14 15 11 H 0.000000 12 H 4.890712 0.000000 13 C 2.218728 3.541214 0.000000 14 H 2.505909 4.207915 1.098359 0.000000 15 H 2.584571 4.226771 1.098724 1.746654 0.000000 16 C 3.541536 2.218967 1.557670 2.203896 2.181399 17 H 4.215084 2.504256 2.203710 2.343544 2.894077 18 H 4.219970 2.587347 2.181345 2.900419 2.279830 19 O 3.074118 4.535979 3.947068 4.022004 4.899780 20 O 4.543585 3.064228 4.373429 4.636742 5.405211 21 C 4.317090 4.307380 4.821988 4.999559 5.827122 22 H 5.132108 5.123381 5.637196 5.646184 6.680050 23 H 4.657835 4.645717 5.376909 5.716589 6.294756 16 17 18 19 20 16 C 0.000000 17 H 1.098282 0.000000 18 H 1.098723 1.746946 0.000000 19 O 4.376331 4.650288 5.404231 0.000000 20 O 3.946146 4.027940 4.897163 2.287977 0.000000 21 C 4.822774 5.009567 5.824564 1.420138 1.420873 22 H 5.638951 5.657942 6.679738 2.074594 2.075385 23 H 5.376077 5.723943 6.288725 2.062404 2.062607 21 22 23 21 C 0.000000 22 H 1.104543 0.000000 23 H 1.093561 1.807001 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.811592 -0.702621 1.467927 2 6 0 1.099564 -1.365881 0.289194 3 6 0 1.106133 1.366911 0.284679 4 6 0 0.815548 0.708811 1.465472 5 1 0 0.366309 -1.239532 2.301689 6 1 0 0.374246 1.251141 2.297872 7 6 0 -0.755425 -0.691360 -0.889634 8 1 0 -0.450580 -1.345348 -1.695173 9 6 0 -0.756200 0.692032 -0.890161 10 1 0 -0.450691 1.347186 -1.694390 11 1 0 0.969607 2.446077 0.234278 12 1 0 0.958482 -2.444615 0.242505 13 6 0 2.082240 0.775359 -0.710976 14 1 0 1.877443 1.163598 -1.717813 15 1 0 3.088272 1.138284 -0.459222 16 6 0 2.083243 -0.782294 -0.703759 17 1 0 1.888150 -1.179903 -1.708781 18 1 0 3.087273 -1.141456 -0.438959 19 8 0 -1.796992 1.143827 -0.082379 20 8 0 -1.796936 -1.144151 -0.083003 21 6 0 -2.587665 0.000196 0.206994 22 1 0 -3.494093 0.000607 -0.424198 23 1 0 -2.857160 -0.000373 1.266828 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9535289 0.9991032 0.9274609 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1551262433 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= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Uni 3\Comp\Exercise 2\Method 3 Product\endo\B3ELY_ENDO_TS_afteropt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000073 0.000017 0.000090 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=164758057. 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) = -500.490585781 A.U. after 9 cycles NFock= 9 Conv=0.42D-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 0.000012833 0.000004918 -0.000018022 2 6 -0.000030669 0.000005348 0.000044838 3 6 0.000012035 0.000003297 -0.000026454 4 6 -0.000023466 -0.000000100 0.000016956 5 1 -0.000000938 0.000003642 0.000001354 6 1 0.000002230 0.000004380 -0.000003498 7 6 -0.000045358 0.000015839 -0.000042172 8 1 -0.000019886 0.000018881 0.000019305 9 6 0.000054212 0.000019402 0.000063393 10 1 0.000030596 0.000014705 -0.000016665 11 1 -0.000000264 0.000000829 0.000003440 12 1 0.000001804 -0.000000532 -0.000011614 13 6 -0.000004292 -0.000005435 -0.000004711 14 1 -0.000013590 -0.000002960 -0.000003460 15 1 0.000002418 0.000005788 0.000011396 16 6 0.000009166 -0.000016930 -0.000003084 17 1 0.000013785 -0.000004102 -0.000000043 18 1 -0.000003388 0.000002062 -0.000011547 19 8 -0.000137595 -0.000192379 -0.000015624 20 8 0.000160826 -0.000179076 -0.000013734 21 6 -0.000008804 0.000289326 0.000009182 22 1 -0.000005005 0.000039143 -0.000000053 23 1 -0.000006652 -0.000026045 0.000000818 ------------------------------------------------------------------- Cartesian Forces: Max 0.000289326 RMS 0.000056595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000181369 RMS 0.000022974 Search for a saddle point. Step number 14 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 5 6 7 8 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03872 -0.00007 0.00280 0.00358 0.00516 Eigenvalues --- 0.01345 0.01458 0.01500 0.01621 0.02284 Eigenvalues --- 0.02425 0.02538 0.02883 0.03182 0.03543 Eigenvalues --- 0.03630 0.04080 0.04362 0.04657 0.05162 Eigenvalues --- 0.05192 0.05477 0.06829 0.07204 0.07473 Eigenvalues --- 0.07506 0.07960 0.08525 0.09078 0.09591 Eigenvalues --- 0.09651 0.10356 0.10660 0.10993 0.11810 Eigenvalues --- 0.11868 0.12651 0.14569 0.18602 0.18955 Eigenvalues --- 0.23157 0.25508 0.25812 0.25892 0.28656 Eigenvalues --- 0.29219 0.29885 0.30415 0.31510 0.31911 Eigenvalues --- 0.31996 0.32792 0.34012 0.35269 0.35273 Eigenvalues --- 0.35973 0.36066 0.38088 0.38792 0.39391 Eigenvalues --- 0.41539 0.41594 0.43844 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D60 D63 1 0.56959 0.56179 0.17191 -0.16909 -0.15500 D67 R13 D3 D56 D33 1 0.15178 -0.12091 -0.11726 0.11607 0.11538 RFO step: Lambda0=1.771739793D-09 Lambda=-7.15340673D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.230 Iteration 1 RMS(Cart)= 0.10808366 RMS(Int)= 0.03950451 Iteration 2 RMS(Cart)= 0.03466016 RMS(Int)= 0.00312909 Iteration 3 RMS(Cart)= 0.00132691 RMS(Int)= 0.00287419 Iteration 4 RMS(Cart)= 0.00000108 RMS(Int)= 0.00287419 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00287419 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61319 -0.00001 0.00000 -0.00285 -0.00206 2.61114 R2 2.66723 0.00000 0.00000 -0.00096 0.00066 2.66790 R3 2.05425 0.00000 0.00000 -0.00004 -0.00004 2.05421 R4 4.34456 0.00001 0.00000 0.11733 0.11690 4.46146 R5 2.05776 0.00000 0.00000 0.00051 0.00051 2.05827 R6 2.86227 0.00000 0.00000 -0.00246 -0.00298 2.85929 R7 2.61289 0.00001 0.00000 0.00194 0.00269 2.61558 R8 4.35212 0.00001 0.00000 -0.13383 -0.13381 4.21831 R9 2.05779 0.00000 0.00000 -0.00042 -0.00042 2.05737 R10 2.86220 0.00000 0.00000 0.00275 0.00258 2.86478 R11 2.05430 0.00000 0.00000 -0.00053 -0.00053 2.05377 R12 2.04363 0.00000 0.00000 -0.00098 -0.00098 2.04265 R13 2.61423 0.00001 0.00000 0.00117 -0.00121 2.61303 R14 2.63237 0.00002 0.00000 -0.01407 -0.01518 2.61719 R15 2.04348 -0.00001 0.00000 0.00196 0.00196 2.04544 R16 2.63200 -0.00003 0.00000 0.02229 0.02239 2.65439 R17 2.07560 0.00000 0.00000 -0.00300 -0.00300 2.07260 R18 2.07629 0.00000 0.00000 0.00033 0.00033 2.07662 R19 2.94357 -0.00001 0.00000 -0.00001 -0.00096 2.94261 R20 2.07545 0.00000 0.00000 0.00301 0.00301 2.07846 R21 2.07629 0.00000 0.00000 -0.00039 -0.00039 2.07589 R22 2.68367 0.00017 0.00000 -0.04144 -0.03948 2.64420 R23 2.68506 -0.00018 0.00000 0.03565 0.03635 2.72141 R24 2.08728 0.00000 0.00000 0.00247 0.00247 2.08976 R25 2.06653 0.00000 0.00000 -0.00229 -0.00229 2.06424 A1 2.06868 0.00000 0.00000 0.01262 0.00944 2.07812 A2 2.09692 0.00000 0.00000 -0.01091 -0.00938 2.08754 A3 2.09023 0.00000 0.00000 -0.00289 -0.00116 2.08907 A4 1.69947 0.00000 0.00000 -0.03931 -0.03713 1.66234 A5 2.07683 0.00000 0.00000 -0.00489 -0.00433 2.07251 A6 2.10511 0.00000 0.00000 0.03887 0.03212 2.13723 A7 1.73567 0.00000 0.00000 0.03247 0.03372 1.76939 A8 1.64569 -0.00001 0.00000 -0.06135 -0.06355 1.58214 A9 2.02386 0.00000 0.00000 -0.00486 -0.00146 2.02241 A10 1.69736 0.00000 0.00000 0.03281 0.03502 1.73237 A11 2.07701 0.00000 0.00000 0.00321 0.00365 2.08065 A12 2.10706 0.00000 0.00000 -0.03680 -0.04298 2.06408 A13 1.73697 0.00000 0.00000 -0.03065 -0.02999 1.70698 A14 1.64220 0.00001 0.00000 0.06520 0.06361 1.70581 A15 2.02354 0.00000 0.00000 0.00523 0.00832 2.03186 A16 2.06921 0.00000 0.00000 -0.01211 -0.01544 2.05377 A17 2.09026 0.00000 0.00000 0.00223 0.00405 2.09430 A18 2.09645 0.00000 0.00000 0.01067 0.01225 2.10870 A19 1.54786 -0.00001 0.00000 -0.04954 -0.04757 1.50029 A20 1.86925 0.00000 0.00000 -0.03202 -0.03683 1.83242 A21 1.78338 0.00002 0.00000 0.02423 0.02718 1.81056 A22 2.22007 0.00002 0.00000 0.00824 0.00588 2.22595 A23 2.03255 0.00000 0.00000 0.01861 0.01957 2.05212 A24 1.90165 -0.00002 0.00000 0.00770 0.00686 1.90851 A25 1.86752 -0.00001 0.00000 0.03324 0.02782 1.89534 A26 1.54418 0.00001 0.00000 0.04893 0.05053 1.59472 A27 1.78581 -0.00001 0.00000 -0.04353 -0.03914 1.74666 A28 2.22180 -0.00001 0.00000 -0.00472 -0.00634 2.21546 A29 1.90136 0.00003 0.00000 -0.01598 -0.01658 1.88478 A30 2.03301 -0.00001 0.00000 -0.00371 -0.00297 2.03003 A31 1.92237 0.00000 0.00000 0.01185 0.01785 1.94022 A32 1.88647 0.00000 0.00000 -0.02236 -0.01802 1.86845 A33 1.96918 0.00000 0.00000 0.00542 -0.01133 1.95785 A34 1.83797 0.00000 0.00000 0.01006 0.00759 1.84556 A35 1.93674 0.00000 0.00000 -0.00358 0.00119 1.93793 A36 1.90568 0.00000 0.00000 -0.00183 0.00314 1.90882 A37 1.96916 0.00001 0.00000 -0.00413 -0.01974 1.94942 A38 1.92309 0.00000 0.00000 -0.01366 -0.00911 1.91397 A39 1.88549 0.00000 0.00000 0.02271 0.02789 1.91338 A40 1.93657 0.00000 0.00000 0.00263 0.00618 1.94275 A41 1.90561 0.00000 0.00000 0.00287 0.00852 1.91413 A42 1.83851 0.00000 0.00000 -0.00998 -0.01233 1.82618 A43 1.84731 -0.00006 0.00000 -0.00149 -0.00545 1.84186 A44 1.84677 0.00005 0.00000 -0.02884 -0.03489 1.81189 A45 1.87249 0.00001 0.00000 -0.00772 -0.01012 1.86237 A46 1.91788 0.00003 0.00000 0.00192 0.00253 1.92041 A47 1.91251 -0.00002 0.00000 0.02191 0.02233 1.93485 A48 1.91809 -0.00004 0.00000 0.00219 0.00301 1.92111 A49 1.91190 0.00002 0.00000 -0.02297 -0.02256 1.88934 A50 1.93007 0.00001 0.00000 0.00430 0.00414 1.93421 D1 -1.15330 0.00000 0.00000 0.03961 0.04129 -1.11201 D2 -2.98806 0.00000 0.00000 0.02669 0.02530 -2.96277 D3 0.58247 -0.00001 0.00000 -0.04856 -0.05174 0.53073 D4 1.73860 0.00000 0.00000 0.03396 0.03631 1.77491 D5 -0.09616 0.00000 0.00000 0.02103 0.02031 -0.07585 D6 -2.80881 0.00000 0.00000 -0.05421 -0.05672 -2.86554 D7 0.00083 0.00000 0.00000 -0.05267 -0.05256 -0.05174 D8 2.89403 0.00000 0.00000 -0.04764 -0.04701 2.84702 D9 -2.89205 0.00000 0.00000 -0.04585 -0.04637 -2.93842 D10 0.00115 0.00000 0.00000 -0.04082 -0.04082 -0.03967 D11 -3.04268 0.00001 0.00000 0.10177 0.10168 -2.94100 D12 0.99371 0.00000 0.00000 0.11854 0.11732 1.11102 D13 -1.00405 0.00001 0.00000 0.11149 0.11242 -0.89163 D14 -0.92854 0.00001 0.00000 0.09412 0.09480 -0.83373 D15 3.10785 0.00000 0.00000 0.11090 0.11044 -3.06490 D16 1.11009 0.00001 0.00000 0.10384 0.10554 1.21563 D17 1.11741 0.00001 0.00000 0.08079 0.08359 1.20100 D18 -1.12939 0.00000 0.00000 0.09757 0.09923 -1.03016 D19 -3.12715 0.00001 0.00000 0.09051 0.09433 -3.03281 D20 -0.55693 0.00000 0.00000 0.25861 0.25790 -0.29903 D21 -2.73201 0.00001 0.00000 0.26866 0.27080 -2.46121 D22 1.55128 0.00000 0.00000 0.27515 0.27499 1.82626 D23 1.20902 0.00000 0.00000 0.18190 0.17856 1.38758 D24 -0.96606 0.00000 0.00000 0.19196 0.19146 -0.77460 D25 -2.96596 0.00000 0.00000 0.19844 0.19564 -2.77031 D26 3.00120 0.00000 0.00000 0.18597 0.18390 -3.09808 D27 0.82613 0.00000 0.00000 0.19602 0.19680 1.02292 D28 -1.17377 0.00000 0.00000 0.20250 0.20098 -0.97279 D29 1.15147 0.00000 0.00000 0.04290 0.04152 1.19299 D30 -1.74083 0.00001 0.00000 0.03910 0.03716 -1.70367 D31 2.98653 0.00000 0.00000 0.02768 0.02864 3.01517 D32 0.09423 0.00001 0.00000 0.02388 0.02428 0.11851 D33 -0.57931 0.00000 0.00000 -0.04651 -0.04342 -0.62273 D34 2.81158 0.00000 0.00000 -0.05031 -0.04778 2.76380 D35 -0.99935 0.00000 0.00000 0.11610 0.11700 -0.88235 D36 3.03693 0.00001 0.00000 0.09599 0.09567 3.13260 D37 0.99849 0.00002 0.00000 0.09199 0.09141 1.08989 D38 -3.11343 -0.00001 0.00000 0.11146 0.11173 -3.00170 D39 0.92285 0.00001 0.00000 0.09134 0.09040 1.01325 D40 -1.11559 0.00002 0.00000 0.08734 0.08614 -1.02945 D41 1.12471 -0.00001 0.00000 0.09650 0.09465 1.21936 D42 -1.12220 0.00001 0.00000 0.07638 0.07332 -1.04888 D43 3.12255 0.00002 0.00000 0.07238 0.06906 -3.09158 D44 2.71865 0.00001 0.00000 0.26463 0.26232 2.98098 D45 -1.56510 0.00001 0.00000 0.27047 0.27057 -1.29454 D46 0.54388 0.00001 0.00000 0.25628 0.25555 0.79943 D47 0.95697 0.00000 0.00000 0.19251 0.19292 1.14989 D48 2.95640 0.00000 0.00000 0.19835 0.20116 -3.12562 D49 -1.21780 0.00000 0.00000 0.18415 0.18614 -1.03166 D50 -0.83483 0.00000 0.00000 0.19254 0.19163 -0.64320 D51 1.16460 0.00000 0.00000 0.19838 0.19987 1.36447 D52 -3.00960 0.00000 0.00000 0.18419 0.18485 -2.82475 D53 0.00330 0.00001 0.00000 -0.13994 -0.13964 -0.13634 D54 1.77335 0.00001 0.00000 -0.04866 -0.05040 1.72295 D55 -1.91526 0.00001 0.00000 -0.09857 -0.10007 -2.01533 D56 -1.77231 0.00001 0.00000 -0.05052 -0.04883 -1.82114 D57 -0.00226 0.00001 0.00000 0.04076 0.04041 0.03815 D58 2.59231 0.00001 0.00000 -0.00914 -0.00926 2.58305 D59 1.92003 0.00002 0.00000 -0.12386 -0.12310 1.79693 D60 -2.59310 0.00002 0.00000 -0.03258 -0.03386 -2.62696 D61 0.00147 0.00002 0.00000 -0.08249 -0.08353 -0.08206 D62 2.16069 0.00000 0.00000 0.11766 0.11278 2.27347 D63 -2.47041 0.00000 0.00000 0.07819 0.07736 -2.39304 D64 0.18687 0.00000 0.00000 0.13944 0.13889 0.32575 D65 -2.16221 0.00000 0.00000 -0.02717 -0.02461 -2.18682 D66 -0.18931 0.00000 0.00000 -0.01619 -0.01713 -0.20644 D67 2.47173 0.00000 0.00000 -0.05982 -0.06139 2.41034 D68 0.00834 -0.00001 0.00000 -0.33432 -0.33272 -0.32438 D69 2.17604 -0.00001 0.00000 -0.35340 -0.35453 1.82150 D70 -2.08835 -0.00001 0.00000 -0.36231 -0.36089 -2.44924 D71 -2.15855 -0.00001 0.00000 -0.35125 -0.34863 -2.50718 D72 0.00914 -0.00001 0.00000 -0.37033 -0.37044 -0.36130 D73 2.02794 -0.00001 0.00000 -0.37924 -0.37680 1.65114 D74 2.10634 -0.00001 0.00000 -0.36032 -0.36042 1.74592 D75 -2.00915 -0.00001 0.00000 -0.37940 -0.38224 -2.39139 D76 0.00965 -0.00001 0.00000 -0.38831 -0.38859 -0.37895 D77 0.30341 0.00000 0.00000 0.10327 0.10383 0.40725 D78 -1.78134 0.00002 0.00000 0.10412 0.10478 -1.67657 D79 2.37776 0.00001 0.00000 0.08341 0.08310 2.46086 D80 -0.30246 0.00001 0.00000 -0.14993 -0.15003 -0.45249 D81 1.78216 0.00002 0.00000 -0.15095 -0.15129 1.63087 D82 -2.37720 0.00002 0.00000 -0.15901 -0.15866 -2.53586 Item Value Threshold Converged? Maximum Force 0.000181 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.661792 0.001800 NO RMS Displacement 0.130177 0.001200 NO Predicted change in Energy=-1.162391D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.873878 0.714177 1.543135 2 6 0 -1.205070 1.374547 0.375460 3 6 0 -1.034392 -1.346544 0.338326 4 6 0 -0.751704 -0.692197 1.524778 5 1 0 -0.482831 1.277718 2.386440 6 1 0 -0.235869 -1.203350 2.333351 7 6 0 0.752746 0.751518 -0.787573 8 1 0 0.453741 1.480978 -1.527088 9 6 0 0.686052 -0.625977 -0.887935 10 1 0 0.351447 -1.200470 -1.742092 11 1 0 -0.835147 -2.413978 0.259691 12 1 0 -1.133654 2.461093 0.349834 13 6 0 -2.148644 -0.802377 -0.533743 14 1 0 -2.167233 -1.301783 -1.510039 15 1 0 -3.097486 -1.065770 -0.045993 16 6 0 -2.064395 0.743770 -0.698347 17 1 0 -1.678554 1.019686 -1.690676 18 1 0 -3.074160 1.174926 -0.663508 19 8 0 1.754601 -1.166678 -0.153857 20 8 0 1.775139 1.099475 0.079457 21 6 0 2.591870 -0.085038 0.140985 22 1 0 3.407058 -0.023050 -0.603685 23 1 0 2.995554 -0.170078 1.152435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381753 0.000000 3 C 2.392467 2.726691 0.000000 4 C 1.411790 2.407883 1.384107 0.000000 5 H 1.087041 2.138936 3.374276 2.166868 0.000000 6 H 2.169886 3.379088 2.153664 1.086808 2.493894 7 C 2.842446 2.360901 2.977141 3.113623 3.446432 8 H 3.431738 2.526395 3.699890 3.935692 4.029167 9 C 3.184258 3.028961 2.232233 2.809397 3.963821 10 H 3.994999 3.679332 2.504003 3.485359 4.886944 11 H 3.381432 3.808302 1.088714 2.138209 4.275021 12 H 2.131470 1.089192 3.808948 3.386682 2.443708 13 C 2.870259 2.540862 1.515974 2.490199 3.953377 14 H 3.880559 3.412273 2.168360 3.403739 4.967251 15 H 3.261591 3.116731 2.117284 2.847732 4.271427 16 C 2.538198 1.513070 2.550491 2.954225 3.507471 17 H 3.346397 2.149193 3.182898 3.758822 4.256666 18 H 3.150048 2.147743 3.394427 3.697100 4.003465 19 O 3.650520 3.936705 2.837794 3.053606 4.175438 20 O 3.050918 3.007478 3.734097 3.418182 3.233013 21 C 3.823112 4.074570 3.844492 3.669198 4.043879 22 H 4.845489 4.917695 4.729218 4.719472 5.075834 23 H 3.988366 4.542554 4.276367 3.801735 3.964599 6 7 8 9 10 6 H 0.000000 7 C 3.813008 0.000000 8 H 4.752280 1.080925 0.000000 9 C 3.399997 1.382755 2.213988 0.000000 10 H 4.117546 2.209616 2.691999 1.082399 0.000000 11 H 2.474837 3.693037 4.474873 2.613052 2.624451 12 H 4.262452 2.788341 2.646372 3.791227 4.470875 13 C 3.469829 3.301072 3.601785 2.862179 2.805181 14 H 4.302500 3.642016 3.822769 2.997493 2.531376 15 H 3.724119 4.321662 4.614194 3.900955 3.845782 16 C 4.040541 2.818564 2.751599 3.078491 3.271967 17 H 4.818301 2.607437 2.187746 2.990645 3.008761 18 H 4.763744 3.852256 3.644932 4.175262 4.305884 19 O 3.185830 2.254946 3.253933 1.404644 2.119546 20 O 3.798314 1.384955 2.114857 2.258127 3.261086 21 C 3.748759 2.223606 3.131528 2.232361 3.132038 22 H 4.825992 2.771127 3.440473 2.801463 3.466850 23 H 3.592256 3.105343 4.045571 3.115246 4.053554 11 12 13 14 15 11 H 0.000000 12 H 4.885033 0.000000 13 C 2.225324 3.530035 0.000000 14 H 2.478583 4.322806 1.096771 0.000000 15 H 2.651280 4.056116 1.098899 1.750572 0.000000 16 C 3.521400 2.216791 1.557165 2.203113 2.183409 17 H 4.037984 2.557000 2.208935 2.379214 3.011226 18 H 4.329631 2.539026 2.187040 2.770058 2.324346 19 O 2.904061 4.664380 3.938572 4.151899 4.854335 20 O 4.380687 3.223070 4.403308 4.882093 5.333526 21 C 4.145178 4.517292 4.841725 5.182221 5.776294 22 H 4.945529 5.262911 5.610532 5.790454 6.611156 23 H 4.528393 4.961611 5.450300 5.918099 6.274045 16 17 18 19 20 16 C 0.000000 17 H 1.099873 0.000000 18 H 1.098515 1.739796 0.000000 19 O 4.304766 4.350695 5.390713 0.000000 20 O 3.933640 3.881717 4.906464 2.278224 0.000000 21 C 4.803354 4.776182 5.859916 1.399249 1.440106 22 H 5.525737 5.303989 6.591276 2.059331 2.095210 23 H 5.464760 5.598759 6.476736 2.059023 2.062149 21 22 23 21 C 0.000000 22 H 1.105852 0.000000 23 H 1.092348 1.809671 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.910575 -0.813780 1.407562 2 6 0 1.224750 -1.370685 0.182657 3 6 0 0.992968 1.339763 0.368639 4 6 0 0.756862 0.586204 1.505369 5 1 0 0.554932 -1.452099 2.212376 6 1 0 0.251792 1.018588 2.365079 7 6 0 -0.776964 -0.704449 -0.877117 8 1 0 -0.481904 -1.365138 -1.680128 9 6 0 -0.743491 0.677871 -0.868078 10 1 0 -0.444790 1.326604 -1.681411 11 1 0 0.768109 2.404931 0.381070 12 1 0 1.176729 -2.453134 0.071580 13 6 0 2.095113 0.894035 -0.571989 14 1 0 2.076365 1.470034 -1.505145 15 1 0 3.050679 1.140575 -0.088575 16 6 0 2.040696 -0.635639 -0.858169 17 1 0 1.634486 -0.840777 -1.859485 18 1 0 3.060326 -1.043626 -0.883408 19 8 0 -1.803598 1.132261 -0.066374 20 8 0 -1.767702 -1.145112 -0.015516 21 6 0 -2.608491 0.010594 0.161463 22 1 0 -3.441854 -0.011511 -0.565121 23 1 0 -2.986589 0.004880 1.186271 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9702420 1.0000254 0.9290370 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.2084145734 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= 189 RedAO= T EigKep= 1.13D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Uni 3\Comp\Exercise 2\Method 3 Product\endo\B3ELY_ENDO_TS_afteropt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999351 -0.034199 -0.002024 -0.011124 Ang= -4.13 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. Keep R1 ints in memory in canonical form, NReq=164758057. 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) = -500.488954399 A.U. after 13 cycles NFock= 13 Conv=0.40D-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 0.000420920 -0.000533405 0.000105135 2 6 0.000133656 0.001685661 0.000058864 3 6 -0.000633991 -0.002078874 -0.000144385 4 6 0.000511557 0.001034115 0.000471017 5 1 0.000018297 0.000071766 0.000065747 6 1 -0.000007261 0.000166197 -0.000054658 7 6 -0.003993488 0.003313056 -0.001016846 8 1 -0.000176134 0.000671425 0.000639789 9 6 0.002279789 -0.001507949 0.001574608 10 1 0.000646065 0.000290636 -0.000075423 11 1 -0.000199115 -0.000084240 0.000499941 12 1 0.000284500 -0.000006380 -0.000128061 13 6 0.000222085 0.002493910 -0.001409156 14 1 0.000738191 0.000538733 -0.000512443 15 1 -0.000408409 0.000869227 -0.000389535 16 6 -0.000631385 -0.002813936 -0.000262323 17 1 -0.000874929 -0.000544105 -0.000286148 18 1 -0.000477486 -0.000884647 0.001473771 19 8 -0.005258418 -0.008049408 -0.001363426 20 8 0.007369756 -0.006927292 -0.003191355 21 6 0.000709817 0.011727846 0.003369399 22 1 -0.000524167 0.002025186 0.000373570 23 1 -0.000149849 -0.001457521 0.000201918 ------------------------------------------------------------------- Cartesian Forces: Max 0.011727846 RMS 0.002512012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008207521 RMS 0.001078029 Search for a saddle point. Step number 15 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 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03868 0.00088 0.00299 0.00359 0.00516 Eigenvalues --- 0.01344 0.01458 0.01500 0.01621 0.02282 Eigenvalues --- 0.02425 0.02537 0.02881 0.03182 0.03537 Eigenvalues --- 0.03616 0.04072 0.04361 0.04651 0.05154 Eigenvalues --- 0.05179 0.05467 0.06819 0.07186 0.07468 Eigenvalues --- 0.07503 0.07957 0.08519 0.09023 0.09593 Eigenvalues --- 0.09650 0.10331 0.10658 0.10999 0.11798 Eigenvalues --- 0.11859 0.12575 0.14487 0.18301 0.18912 Eigenvalues --- 0.22923 0.25402 0.25514 0.25645 0.28518 Eigenvalues --- 0.28757 0.29873 0.30397 0.31490 0.31872 Eigenvalues --- 0.31901 0.32792 0.34007 0.35268 0.35270 Eigenvalues --- 0.35971 0.36065 0.37944 0.38791 0.39304 Eigenvalues --- 0.41394 0.41483 0.43815 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D60 D63 1 -0.56672 -0.56441 -0.17268 0.16819 0.15379 D67 D56 R13 D3 D33 1 -0.15348 -0.12174 0.12025 0.11956 -0.11283 RFO step: Lambda0=1.484352440D-06 Lambda=-2.24675711D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04351268 RMS(Int)= 0.00138077 Iteration 2 RMS(Cart)= 0.00180940 RMS(Int)= 0.00041008 Iteration 3 RMS(Cart)= 0.00000158 RMS(Int)= 0.00041008 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61114 0.00038 0.00000 0.00166 0.00169 2.61283 R2 2.66790 -0.00024 0.00000 -0.00087 -0.00081 2.66709 R3 2.05421 0.00010 0.00000 0.00030 0.00030 2.05451 R4 4.46146 0.00019 0.00000 -0.03181 -0.03200 4.42945 R5 2.05827 0.00002 0.00000 -0.00028 -0.00028 2.05800 R6 2.85929 0.00146 0.00000 0.00423 0.00421 2.86350 R7 2.61558 0.00090 0.00000 0.00141 0.00143 2.61702 R8 4.21831 0.00018 0.00000 0.04611 0.04626 4.26456 R9 2.05737 0.00001 0.00000 -0.00020 -0.00020 2.05717 R10 2.86478 0.00136 0.00000 0.00075 0.00079 2.86557 R11 2.05377 -0.00012 0.00000 0.00011 0.00011 2.05388 R12 2.04265 0.00006 0.00000 -0.00034 -0.00034 2.04231 R13 2.61303 0.00209 0.00000 0.00440 0.00424 2.61727 R14 2.61719 0.00137 0.00000 0.00901 0.00885 2.62604 R15 2.04544 -0.00029 0.00000 -0.00069 -0.00069 2.04474 R16 2.65439 -0.00020 0.00000 -0.01301 -0.01288 2.64151 R17 2.07260 0.00020 0.00000 0.00103 0.00103 2.07362 R18 2.07662 -0.00003 0.00000 -0.00002 -0.00002 2.07660 R19 2.94261 -0.00278 0.00000 -0.00699 -0.00699 2.93563 R20 2.07846 -0.00019 0.00000 -0.00124 -0.00124 2.07722 R21 2.07589 0.00014 0.00000 0.00029 0.00029 2.07618 R22 2.64420 0.00821 0.00000 0.04537 0.04566 2.68985 R23 2.72141 -0.00666 0.00000 -0.04144 -0.04161 2.67979 R24 2.08976 -0.00052 0.00000 -0.00231 -0.00231 2.08744 R25 2.06424 0.00024 0.00000 0.00163 0.00163 2.06587 A1 2.07812 0.00026 0.00000 -0.00176 -0.00203 2.07609 A2 2.08754 -0.00012 0.00000 0.00277 0.00289 2.09042 A3 2.08907 -0.00007 0.00000 0.00029 0.00043 2.08951 A4 1.66234 -0.00038 0.00000 0.00556 0.00582 1.66816 A5 2.07251 0.00005 0.00000 0.00429 0.00424 2.07674 A6 2.13723 -0.00065 0.00000 -0.01150 -0.01200 2.12523 A7 1.76939 -0.00004 0.00000 -0.00879 -0.00859 1.76080 A8 1.58214 0.00046 0.00000 0.02282 0.02240 1.60454 A9 2.02241 0.00059 0.00000 0.00015 0.00049 2.02290 A10 1.73237 -0.00044 0.00000 -0.01414 -0.01386 1.71852 A11 2.08065 0.00007 0.00000 -0.00225 -0.00220 2.07845 A12 2.06408 -0.00045 0.00000 0.01200 0.01128 2.07536 A13 1.70698 0.00010 0.00000 0.00941 0.00940 1.71638 A14 1.70581 0.00024 0.00000 -0.01687 -0.01691 1.68890 A15 2.03186 0.00044 0.00000 0.00071 0.00107 2.03294 A16 2.05377 0.00007 0.00000 0.00827 0.00799 2.06176 A17 2.09430 -0.00007 0.00000 -0.00346 -0.00330 2.09101 A18 2.10870 0.00003 0.00000 -0.00503 -0.00489 2.10381 A19 1.50029 -0.00007 0.00000 0.01104 0.01096 1.51125 A20 1.83242 -0.00002 0.00000 0.01406 0.01383 1.84624 A21 1.81056 0.00099 0.00000 0.00440 0.00451 1.81507 A22 2.22595 0.00057 0.00000 0.01021 0.00988 2.23583 A23 2.05212 0.00027 0.00000 -0.01382 -0.01343 2.03869 A24 1.90851 -0.00116 0.00000 -0.01026 -0.01071 1.89779 A25 1.89534 -0.00019 0.00000 -0.00841 -0.00896 1.88638 A26 1.59472 0.00024 0.00000 -0.01016 -0.01017 1.58455 A27 1.74666 -0.00027 0.00000 0.00401 0.00500 1.75166 A28 2.21546 -0.00063 0.00000 -0.00698 -0.00694 2.20852 A29 1.88478 0.00085 0.00000 0.01683 0.01636 1.90114 A30 2.03003 -0.00012 0.00000 -0.00089 -0.00086 2.02917 A31 1.94022 0.00021 0.00000 -0.00344 -0.00286 1.93736 A32 1.86845 0.00012 0.00000 0.00363 0.00400 1.87245 A33 1.95785 0.00056 0.00000 0.00911 0.00760 1.96545 A34 1.84556 0.00037 0.00000 0.00173 0.00148 1.84705 A35 1.93793 -0.00038 0.00000 -0.00144 -0.00105 1.93688 A36 1.90882 -0.00091 0.00000 -0.01010 -0.00962 1.89921 A37 1.94942 0.00058 0.00000 0.01499 0.01354 1.96296 A38 1.91397 0.00030 0.00000 0.00325 0.00363 1.91760 A39 1.91338 -0.00005 0.00000 -0.01276 -0.01219 1.90118 A40 1.94275 -0.00068 0.00000 -0.00568 -0.00540 1.93736 A41 1.91413 -0.00058 0.00000 -0.00854 -0.00797 1.90616 A42 1.82618 0.00042 0.00000 0.00782 0.00758 1.83376 A43 1.84186 -0.00194 0.00000 -0.00049 -0.00211 1.83975 A44 1.81189 0.00249 0.00000 0.03517 0.03337 1.84526 A45 1.86237 0.00029 0.00000 0.00817 0.00687 1.86924 A46 1.92041 0.00125 0.00000 0.00002 0.00022 1.92063 A47 1.93485 -0.00099 0.00000 -0.02404 -0.02371 1.91114 A48 1.92111 -0.00228 0.00000 -0.00819 -0.00776 1.91334 A49 1.88934 0.00146 0.00000 0.02597 0.02624 1.91558 A50 1.93421 0.00024 0.00000 -0.00126 -0.00137 1.93284 D1 -1.11201 -0.00045 0.00000 -0.01573 -0.01547 -1.12748 D2 -2.96277 -0.00018 0.00000 -0.00987 -0.01000 -2.97276 D3 0.53073 -0.00023 0.00000 0.01350 0.01311 0.54384 D4 1.77491 -0.00015 0.00000 -0.01000 -0.00969 1.76522 D5 -0.07585 0.00011 0.00000 -0.00413 -0.00422 -0.08007 D6 -2.86554 0.00007 0.00000 0.01923 0.01889 -2.84664 D7 -0.05174 0.00021 0.00000 0.01658 0.01652 -0.03522 D8 2.84702 0.00036 0.00000 0.01490 0.01495 2.86197 D9 -2.93842 -0.00008 0.00000 0.01047 0.01038 -2.92805 D10 -0.03967 0.00007 0.00000 0.00879 0.00880 -0.03086 D11 -2.94100 0.00028 0.00000 -0.01376 -0.01385 -2.95484 D12 1.11102 -0.00029 0.00000 -0.02921 -0.02932 1.08171 D13 -0.89163 0.00059 0.00000 -0.02516 -0.02478 -0.91642 D14 -0.83373 0.00021 0.00000 -0.00966 -0.00971 -0.84345 D15 -3.06490 -0.00036 0.00000 -0.02511 -0.02518 -3.09008 D16 1.21563 0.00052 0.00000 -0.02106 -0.02065 1.19498 D17 1.20100 0.00092 0.00000 -0.00524 -0.00509 1.19592 D18 -1.03016 0.00034 0.00000 -0.02068 -0.02056 -1.05071 D19 -3.03281 0.00123 0.00000 -0.01663 -0.01603 -3.04884 D20 -0.29903 -0.00018 0.00000 -0.07483 -0.07480 -0.37384 D21 -2.46121 0.00007 0.00000 -0.08034 -0.08008 -2.54129 D22 1.82626 -0.00057 0.00000 -0.08443 -0.08438 1.74189 D23 1.38758 -0.00039 0.00000 -0.05456 -0.05490 1.33268 D24 -0.77460 -0.00014 0.00000 -0.06008 -0.06017 -0.83477 D25 -2.77031 -0.00078 0.00000 -0.06417 -0.06447 -2.83478 D26 -3.09808 -0.00014 0.00000 -0.05295 -0.05317 3.13193 D27 1.02292 0.00012 0.00000 -0.05847 -0.05844 0.96448 D28 -0.97279 -0.00053 0.00000 -0.06256 -0.06274 -1.03553 D29 1.19299 0.00030 0.00000 -0.01161 -0.01163 1.18136 D30 -1.70367 0.00017 0.00000 -0.01017 -0.01030 -1.71396 D31 3.01517 0.00017 0.00000 -0.00989 -0.00970 3.00547 D32 0.11851 0.00004 0.00000 -0.00844 -0.00836 0.11015 D33 -0.62273 0.00042 0.00000 0.01299 0.01325 -0.60947 D34 2.76380 0.00029 0.00000 0.01444 0.01459 2.77839 D35 -0.88235 -0.00044 0.00000 -0.03004 -0.02989 -0.91224 D36 3.13260 0.00021 0.00000 -0.01506 -0.01509 3.11751 D37 1.08989 0.00031 0.00000 -0.01247 -0.01262 1.07727 D38 -3.00170 -0.00042 0.00000 -0.02660 -0.02650 -3.02820 D39 1.01325 0.00022 0.00000 -0.01162 -0.01170 1.00155 D40 -1.02945 0.00033 0.00000 -0.00903 -0.00924 -1.03869 D41 1.21936 -0.00095 0.00000 -0.02563 -0.02581 1.19355 D42 -1.04888 -0.00031 0.00000 -0.01064 -0.01101 -1.05989 D43 -3.09158 -0.00020 0.00000 -0.00806 -0.00854 -3.10013 D44 2.98098 -0.00055 0.00000 -0.07543 -0.07555 2.90543 D45 -1.29454 0.00007 0.00000 -0.07309 -0.07299 -1.36752 D46 0.79943 -0.00064 0.00000 -0.07779 -0.07773 0.72170 D47 1.14989 -0.00005 0.00000 -0.05230 -0.05231 1.09758 D48 -3.12562 0.00057 0.00000 -0.04995 -0.04975 3.10781 D49 -1.03166 -0.00015 0.00000 -0.05466 -0.05450 -1.08615 D50 -0.64320 -0.00040 0.00000 -0.05414 -0.05421 -0.69741 D51 1.36447 0.00022 0.00000 -0.05180 -0.05165 1.31282 D52 -2.82475 -0.00050 0.00000 -0.05650 -0.05639 -2.88114 D53 -0.13634 0.00044 0.00000 0.03677 0.03677 -0.09957 D54 1.72295 0.00024 0.00000 0.01133 0.01124 1.73419 D55 -2.01533 0.00045 0.00000 0.02827 0.02767 -1.98766 D56 -1.82114 0.00034 0.00000 0.00735 0.00724 -1.81390 D57 0.03815 0.00014 0.00000 -0.01809 -0.01829 0.01986 D58 2.58305 0.00035 0.00000 -0.00116 -0.00186 2.58119 D59 1.79693 0.00107 0.00000 0.04419 0.04391 1.84084 D60 -2.62696 0.00087 0.00000 0.01875 0.01837 -2.60859 D61 -0.08206 0.00108 0.00000 0.03568 0.03480 -0.04726 D62 2.27347 -0.00053 0.00000 -0.06135 -0.06236 2.21110 D63 -2.39304 0.00000 0.00000 -0.04992 -0.05098 -2.44402 D64 0.32575 -0.00050 0.00000 -0.07525 -0.07581 0.24995 D65 -2.18682 0.00070 0.00000 0.03461 0.03439 -2.15243 D66 -0.20644 0.00065 0.00000 0.03268 0.03225 -0.17419 D67 2.41034 0.00059 0.00000 0.04433 0.04360 2.45394 D68 -0.32438 0.00049 0.00000 0.09803 0.09827 -0.22611 D69 1.82150 0.00081 0.00000 0.10895 0.10887 1.93038 D70 -2.44924 0.00057 0.00000 0.11007 0.11026 -2.33898 D71 -2.50718 0.00008 0.00000 0.09678 0.09708 -2.41010 D72 -0.36130 0.00039 0.00000 0.10770 0.10769 -0.25361 D73 1.65114 0.00016 0.00000 0.10882 0.10907 1.76021 D74 1.74592 0.00039 0.00000 0.10160 0.10163 1.84755 D75 -2.39139 0.00071 0.00000 0.11252 0.11224 -2.27915 D76 -0.37895 0.00047 0.00000 0.11364 0.11362 -0.26533 D77 0.40725 -0.00086 0.00000 -0.08052 -0.08024 0.32700 D78 -1.67657 0.00102 0.00000 -0.07551 -0.07510 -1.75166 D79 2.46086 0.00053 0.00000 -0.05756 -0.05774 2.40311 D80 -0.45249 0.00085 0.00000 0.09555 0.09580 -0.35669 D81 1.63087 0.00126 0.00000 0.09587 0.09580 1.72667 D82 -2.53586 0.00108 0.00000 0.10565 0.10593 -2.42993 Item Value Threshold Converged? Maximum Force 0.008208 0.000450 NO RMS Force 0.001078 0.000300 NO Maximum Displacement 0.227344 0.001800 NO RMS Displacement 0.043340 0.001200 NO Predicted change in Energy=-1.417995D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.835142 0.715972 1.532621 2 6 0 -1.174972 1.376363 0.366379 3 6 0 -1.050537 -1.354630 0.341384 4 6 0 -0.748066 -0.692643 1.519577 5 1 0 -0.417769 1.274088 2.367071 6 1 0 -0.239338 -1.209982 2.328793 7 6 0 0.741574 0.739039 -0.823093 8 1 0 0.437476 1.457307 -1.571173 9 6 0 0.696577 -0.643240 -0.897266 10 1 0 0.358632 -1.232518 -1.739487 11 1 0 -0.866477 -2.425432 0.273743 12 1 0 -1.088424 2.461347 0.329810 13 6 0 -2.141704 -0.798365 -0.552692 14 1 0 -2.114797 -1.267369 -1.544362 15 1 0 -3.105207 -1.087529 -0.110426 16 6 0 -2.087888 0.749871 -0.668133 17 1 0 -1.777843 1.059217 -1.676328 18 1 0 -3.100583 1.157194 -0.543202 19 8 0 1.759674 -1.171746 -0.159414 20 8 0 1.791663 1.107428 0.009197 21 6 0 2.583751 -0.058128 0.167453 22 1 0 3.449629 -0.014050 -0.517027 23 1 0 2.914960 -0.141595 1.205933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382649 0.000000 3 C 2.398506 2.733941 0.000000 4 C 1.411363 2.406843 1.384866 0.000000 5 H 1.087199 2.141631 3.378456 2.166881 0.000000 6 H 2.167526 3.378706 2.151455 1.086865 2.490764 7 C 2.834775 2.343965 2.991843 3.123594 3.436204 8 H 3.435502 2.522033 3.712015 3.947218 4.034201 9 C 3.177730 3.029569 2.256710 2.816126 3.946367 10 H 3.991040 3.686851 2.516087 3.483926 4.873366 11 H 3.384402 3.815416 1.088610 2.137448 4.274320 12 H 2.134769 1.089045 3.816183 3.388073 2.451488 13 C 2.889438 2.551216 1.516393 2.499540 3.973919 14 H 3.878012 3.394631 2.167096 3.403819 4.963690 15 H 3.332479 3.166057 2.120647 2.892915 4.351730 16 C 2.532556 1.515297 2.554241 2.943135 3.503793 17 H 3.362120 2.153297 3.229055 3.787249 4.271422 18 H 3.104181 2.140876 3.360720 3.634734 3.959905 19 O 3.627607 3.921921 2.860338 3.055701 4.135999 20 O 3.061725 3.000137 3.774941 3.460017 3.235573 21 C 3.761880 4.028068 3.862541 3.651280 3.952498 22 H 4.805544 4.909235 4.773419 4.714752 4.993404 23 H 3.860753 4.442588 4.236044 3.717497 3.802563 6 7 8 9 10 6 H 0.000000 7 C 3.833439 0.000000 8 H 4.773075 1.080745 0.000000 9 C 3.406552 1.384999 2.221167 0.000000 10 H 4.112053 2.207592 2.696240 1.082032 0.000000 11 H 2.468573 3.715206 4.492180 2.643976 2.641407 12 H 4.265622 2.764854 2.636324 3.785552 4.474438 13 C 3.477266 3.278722 3.574567 2.863326 2.801544 14 H 4.303716 3.564373 3.733454 2.951626 2.481358 15 H 3.765367 4.317635 4.600063 3.907695 3.830541 16 C 4.029854 2.833723 2.773701 3.121940 3.326128 17 H 4.853582 2.679176 2.253258 3.102910 3.133778 18 H 4.694529 3.874966 3.696573 4.217268 4.371268 19 O 3.191972 2.264530 3.263923 1.397826 2.112639 20 O 3.856926 1.389641 2.110404 2.255155 3.253739 21 C 3.737378 2.238363 3.150533 2.244417 3.157019 22 H 4.810138 2.827434 3.514140 2.849519 3.540246 23 H 3.514522 3.100979 4.050522 3.097792 4.049744 11 12 13 14 15 11 H 0.000000 12 H 4.892138 0.000000 13 C 2.226330 3.537504 0.000000 14 H 2.490968 4.297590 1.097314 0.000000 15 H 2.636187 4.105575 1.098888 1.751978 0.000000 16 C 3.530089 2.219002 1.553467 2.199490 2.173020 17 H 4.095870 2.542804 2.201264 2.354560 2.970264 18 H 4.300447 2.551813 2.178016 2.802249 2.286067 19 O 2.942112 4.642237 3.938887 4.115671 4.865857 20 O 4.429085 3.198560 4.406715 4.828419 5.367633 21 C 4.185630 4.456341 4.836991 5.144796 5.788016 22 H 5.006881 5.238191 5.646187 5.795608 6.654590 23 H 4.514882 4.854892 5.393882 5.842084 6.234582 16 17 18 19 20 16 C 0.000000 17 H 1.099218 0.000000 18 H 1.098667 1.744481 0.000000 19 O 4.330721 4.448848 5.403087 0.000000 20 O 3.954433 3.947744 4.923585 2.285626 0.000000 21 C 4.814071 4.865335 5.856081 1.423408 1.418086 22 H 5.592004 5.460984 6.654155 2.079447 2.069656 23 H 5.416210 5.636646 6.397897 2.063994 2.062530 21 22 23 21 C 0.000000 22 H 1.104627 0.000000 23 H 1.093210 1.808516 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.870690 -0.792185 1.422511 2 6 0 1.190418 -1.375610 0.210444 3 6 0 1.020711 1.349340 0.352841 4 6 0 0.760269 0.612911 1.496387 5 1 0 0.484642 -1.406489 2.232203 6 1 0 0.264654 1.071844 2.347869 7 6 0 -0.766983 -0.702862 -0.889630 8 1 0 -0.471001 -1.369646 -1.687003 9 6 0 -0.746575 0.681964 -0.881683 10 1 0 -0.440631 1.326410 -1.695243 11 1 0 0.817440 2.418802 0.354383 12 1 0 1.120696 -2.457854 0.110915 13 6 0 2.096885 0.867052 -0.600414 14 1 0 2.036181 1.393842 -1.561093 15 1 0 3.066853 1.146516 -0.166112 16 6 0 2.065379 -0.672251 -0.807325 17 1 0 1.733969 -0.926382 -1.824116 18 1 0 3.087542 -1.068103 -0.732802 19 8 0 -1.798356 1.146373 -0.086699 20 8 0 -1.788602 -1.139008 -0.054661 21 6 0 -2.595204 0.000654 0.193395 22 1 0 -3.477987 -0.017997 -0.470343 23 1 0 -2.900247 0.016055 1.243071 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9618004 0.9991819 0.9272714 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.4680840974 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= 189 RedAO= T EigKep= 1.12D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Uni 3\Comp\Exercise 2\Method 3 Product\endo\B3ELY_ENDO_TS_afteropt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 0.007967 0.002067 0.003290 Ang= 1.02 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. Keep R1 ints in memory in canonical form, NReq=164758057. 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) = -500.490133805 A.U. after 12 cycles NFock= 12 Conv=0.62D-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 -0.000289196 0.000204256 -0.000017007 2 6 0.000238474 -0.000675838 0.000049520 3 6 -0.000319620 0.000328825 0.000303684 4 6 0.000106263 -0.000006844 -0.000296698 5 1 0.000065935 -0.000009782 -0.000035635 6 1 -0.000025223 -0.000009865 0.000013525 7 6 0.000297001 -0.001092047 0.000208314 8 1 -0.000103060 -0.000176461 -0.000092044 9 6 -0.000125422 0.000232516 -0.000042524 10 1 0.000031771 -0.000156445 0.000066737 11 1 -0.000217909 -0.000036742 0.000071893 12 1 0.000168965 -0.000041307 -0.000057295 13 6 -0.000129236 -0.000231943 0.000656879 14 1 0.000468669 0.000179731 0.000017062 15 1 -0.000131169 -0.000448859 -0.000498122 16 6 0.000378143 0.000522224 -0.000227906 17 1 -0.000373136 0.000382532 -0.000148919 18 1 0.000041464 -0.000080423 0.000368187 19 8 0.001541757 0.002163787 -0.000310340 20 8 -0.000743701 0.001855548 0.000390172 21 6 -0.000837470 -0.002629332 -0.000547066 22 1 0.000130379 -0.000658954 0.000100458 23 1 -0.000173680 0.000385422 0.000027124 ------------------------------------------------------------------- Cartesian Forces: Max 0.002629332 RMS 0.000597244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002190890 RMS 0.000265154 Search for a saddle point. Step number 16 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 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03871 0.00000 0.00291 0.00364 0.00517 Eigenvalues --- 0.01345 0.01459 0.01501 0.01621 0.02283 Eigenvalues --- 0.02435 0.02539 0.02884 0.03184 0.03545 Eigenvalues --- 0.03638 0.04076 0.04362 0.04662 0.05158 Eigenvalues --- 0.05190 0.05475 0.06825 0.07196 0.07473 Eigenvalues --- 0.07505 0.07960 0.08525 0.09052 0.09606 Eigenvalues --- 0.09778 0.10355 0.10661 0.11046 0.11807 Eigenvalues --- 0.11866 0.12629 0.14531 0.18467 0.18941 Eigenvalues --- 0.23233 0.25483 0.25725 0.25768 0.28596 Eigenvalues --- 0.29107 0.29880 0.30407 0.31500 0.31904 Eigenvalues --- 0.31962 0.32793 0.34010 0.35268 0.35272 Eigenvalues --- 0.35972 0.36066 0.38051 0.38791 0.39364 Eigenvalues --- 0.41474 0.41551 0.43831 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D60 D67 1 -0.56687 -0.56436 -0.17294 0.16776 -0.15472 D63 R13 D56 D3 D33 1 0.15362 0.12079 -0.12068 0.11850 -0.11391 RFO step: Lambda0=1.041468071D-06 Lambda=-1.05931878D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07942733 RMS(Int)= 0.00579863 Iteration 2 RMS(Cart)= 0.00580770 RMS(Int)= 0.00096401 Iteration 3 RMS(Cart)= 0.00004535 RMS(Int)= 0.00096294 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00096294 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61283 -0.00028 0.00000 -0.00132 -0.00086 2.61197 R2 2.66709 -0.00007 0.00000 -0.00196 -0.00125 2.66584 R3 2.05451 -0.00001 0.00000 -0.00029 -0.00029 2.05422 R4 4.42945 -0.00012 0.00000 -0.07879 -0.07878 4.35067 R5 2.05800 -0.00002 0.00000 -0.00015 -0.00015 2.05784 R6 2.86350 -0.00026 0.00000 -0.00323 -0.00336 2.86014 R7 2.61702 -0.00021 0.00000 -0.00416 -0.00395 2.61307 R8 4.26456 0.00023 0.00000 0.06704 0.06679 4.33136 R9 2.05717 -0.00001 0.00000 0.00077 0.00077 2.05795 R10 2.86557 -0.00029 0.00000 -0.00376 -0.00385 2.86171 R11 2.05388 0.00000 0.00000 0.00036 0.00036 2.05423 R12 2.04231 -0.00002 0.00000 0.00131 0.00131 2.04362 R13 2.61727 -0.00054 0.00000 -0.00414 -0.00510 2.61216 R14 2.62604 0.00007 0.00000 0.00420 0.00392 2.62997 R15 2.04474 0.00002 0.00000 -0.00104 -0.00104 2.04370 R16 2.64151 -0.00029 0.00000 -0.00729 -0.00739 2.63412 R17 2.07362 -0.00008 0.00000 0.00141 0.00141 2.07504 R18 2.07660 0.00003 0.00000 -0.00023 -0.00023 2.07637 R19 2.93563 0.00035 0.00000 0.01056 0.01026 2.94589 R20 2.07722 0.00014 0.00000 -0.00057 -0.00057 2.07665 R21 2.07618 -0.00003 0.00000 0.00015 0.00015 2.07633 R22 2.68985 -0.00219 0.00000 -0.03519 -0.03472 2.65513 R23 2.67979 0.00122 0.00000 0.02597 0.02640 2.70619 R24 2.08744 0.00001 0.00000 0.00028 0.00028 2.08772 R25 2.06587 -0.00006 0.00000 0.00078 0.00078 2.06665 A1 2.07609 -0.00008 0.00000 -0.00610 -0.00709 2.06900 A2 2.09042 0.00004 0.00000 0.00446 0.00496 2.09538 A3 2.08951 0.00003 0.00000 0.00068 0.00118 2.09069 A4 1.66816 0.00008 0.00000 0.03015 0.03062 1.69878 A5 2.07674 -0.00003 0.00000 -0.00280 -0.00247 2.07428 A6 2.12523 0.00018 0.00000 -0.00956 -0.01203 2.11320 A7 1.76080 -0.00003 0.00000 -0.02382 -0.02338 1.73742 A8 1.60454 -0.00003 0.00000 0.03263 0.03193 1.63647 A9 2.02290 -0.00015 0.00000 -0.00231 -0.00113 2.02177 A10 1.71852 0.00001 0.00000 -0.01659 -0.01597 1.70255 A11 2.07845 -0.00003 0.00000 -0.00213 -0.00183 2.07662 A12 2.07536 0.00011 0.00000 0.03030 0.02842 2.10379 A13 1.71638 0.00002 0.00000 0.02079 0.02104 1.73743 A14 1.68890 -0.00006 0.00000 -0.03806 -0.03861 1.65029 A15 2.03294 -0.00007 0.00000 -0.01255 -0.01153 2.02141 A16 2.06176 0.00002 0.00000 0.00558 0.00433 2.06609 A17 2.09101 -0.00001 0.00000 -0.00001 0.00064 2.09165 A18 2.10381 -0.00001 0.00000 -0.00614 -0.00556 2.09825 A19 1.51125 0.00002 0.00000 0.03116 0.03244 1.54369 A20 1.84624 0.00008 0.00000 0.02057 0.01862 1.86486 A21 1.81507 -0.00023 0.00000 -0.03536 -0.03406 1.78100 A22 2.23583 -0.00013 0.00000 -0.02148 -0.02212 2.21371 A23 2.03869 -0.00006 0.00000 -0.00203 -0.00181 2.03688 A24 1.89779 0.00024 0.00000 0.01149 0.01162 1.90942 A25 1.88638 -0.00006 0.00000 -0.01277 -0.01496 1.87142 A26 1.58455 -0.00001 0.00000 -0.03260 -0.03151 1.55304 A27 1.75166 0.00014 0.00000 0.03831 0.03950 1.79116 A28 2.20852 0.00014 0.00000 0.01639 0.01594 2.22445 A29 1.90114 -0.00017 0.00000 -0.00782 -0.00766 1.89349 A30 2.02917 0.00001 0.00000 -0.00111 -0.00070 2.02847 A31 1.93736 -0.00003 0.00000 -0.01773 -0.01604 1.92132 A32 1.87245 0.00002 0.00000 0.01189 0.01334 1.88579 A33 1.96545 -0.00009 0.00000 0.00908 0.00361 1.96905 A34 1.84705 -0.00007 0.00000 -0.00912 -0.00986 1.83719 A35 1.93688 -0.00001 0.00000 -0.00533 -0.00381 1.93307 A36 1.89921 0.00019 0.00000 0.01143 0.01292 1.91212 A37 1.96296 -0.00012 0.00000 0.00775 0.00241 1.96537 A38 1.91760 -0.00004 0.00000 0.00116 0.00293 1.92053 A39 1.90118 0.00001 0.00000 -0.01284 -0.01133 1.88986 A40 1.93736 0.00020 0.00000 0.00206 0.00344 1.94079 A41 1.90616 0.00002 0.00000 -0.00181 -0.00002 1.90615 A42 1.83376 -0.00006 0.00000 0.00294 0.00212 1.83588 A43 1.83975 0.00052 0.00000 0.01931 0.01859 1.85834 A44 1.84526 -0.00078 0.00000 -0.00830 -0.00960 1.83566 A45 1.86924 0.00021 0.00000 0.00578 0.00550 1.87474 A46 1.92063 -0.00055 0.00000 -0.00844 -0.00817 1.91246 A47 1.91114 0.00022 0.00000 0.01718 0.01707 1.92821 A48 1.91334 0.00061 0.00000 0.01319 0.01336 1.92670 A49 1.91558 -0.00047 0.00000 -0.02203 -0.02203 1.89355 A50 1.93284 -0.00001 0.00000 -0.00540 -0.00537 1.92747 D1 -1.12748 0.00000 0.00000 -0.02106 -0.02050 -1.14798 D2 -2.97276 -0.00001 0.00000 -0.01060 -0.01090 -2.98366 D3 0.54384 0.00004 0.00000 0.03520 0.03442 0.57826 D4 1.76522 -0.00004 0.00000 -0.02529 -0.02459 1.74063 D5 -0.08007 -0.00004 0.00000 -0.01484 -0.01498 -0.09505 D6 -2.84664 0.00000 0.00000 0.03097 0.03033 -2.81631 D7 -0.03522 0.00001 0.00000 0.03020 0.03037 -0.00484 D8 2.86197 -0.00001 0.00000 0.02677 0.02695 2.88892 D9 -2.92805 0.00005 0.00000 0.03388 0.03390 -2.89415 D10 -0.03086 0.00002 0.00000 0.03045 0.03047 -0.00039 D11 -2.95484 -0.00009 0.00000 -0.08764 -0.08740 -3.04225 D12 1.08171 0.00004 0.00000 -0.07798 -0.07832 1.00339 D13 -0.91642 -0.00016 0.00000 -0.08407 -0.08390 -1.00032 D14 -0.84345 -0.00010 0.00000 -0.08750 -0.08708 -0.93052 D15 -3.09008 0.00002 0.00000 -0.07784 -0.07800 3.11511 D16 1.19498 -0.00018 0.00000 -0.08392 -0.08358 1.11140 D17 1.19592 -0.00027 0.00000 -0.08550 -0.08442 1.11150 D18 -1.05071 -0.00015 0.00000 -0.07584 -0.07534 -1.12606 D19 -3.04884 -0.00034 0.00000 -0.08193 -0.08092 -3.12976 D20 -0.37384 -0.00008 0.00000 -0.15261 -0.15267 -0.52651 D21 -2.54129 -0.00022 0.00000 -0.16171 -0.16110 -2.70239 D22 1.74189 -0.00013 0.00000 -0.15873 -0.15893 1.58296 D23 1.33268 0.00001 0.00000 -0.09756 -0.09827 1.23441 D24 -0.83477 -0.00013 0.00000 -0.10665 -0.10669 -0.94147 D25 -2.83478 -0.00004 0.00000 -0.10368 -0.10452 -2.93930 D26 3.13193 -0.00006 0.00000 -0.10809 -0.10847 3.02346 D27 0.96448 -0.00020 0.00000 -0.11719 -0.11689 0.84759 D28 -1.03553 -0.00011 0.00000 -0.11421 -0.11472 -1.15025 D29 1.18136 -0.00006 0.00000 -0.02519 -0.02589 1.15547 D30 -1.71396 -0.00003 0.00000 -0.02265 -0.02336 -1.73732 D31 3.00547 -0.00003 0.00000 -0.01142 -0.01135 2.99412 D32 0.11015 -0.00001 0.00000 -0.00887 -0.00882 0.10133 D33 -0.60947 -0.00002 0.00000 0.02112 0.02211 -0.58736 D34 2.77839 0.00000 0.00000 0.02366 0.02464 2.80303 D35 -0.91224 0.00001 0.00000 -0.07900 -0.07863 -0.99087 D36 3.11751 -0.00012 0.00000 -0.07916 -0.07914 3.03836 D37 1.07727 -0.00014 0.00000 -0.07526 -0.07524 1.00203 D38 -3.02820 0.00003 0.00000 -0.07790 -0.07788 -3.10608 D39 1.00155 -0.00010 0.00000 -0.07806 -0.07839 0.92315 D40 -1.03869 -0.00012 0.00000 -0.07416 -0.07449 -1.11318 D41 1.19355 0.00011 0.00000 -0.06062 -0.06122 1.13233 D42 -1.05989 -0.00002 0.00000 -0.06078 -0.06173 -1.12162 D43 -3.10013 -0.00004 0.00000 -0.05688 -0.05783 3.12523 D44 2.90543 -0.00016 0.00000 -0.15744 -0.15838 2.74705 D45 -1.36752 -0.00026 0.00000 -0.17084 -0.17104 -1.53856 D46 0.72170 -0.00006 0.00000 -0.14349 -0.14373 0.57797 D47 1.09758 -0.00017 0.00000 -0.12304 -0.12269 0.97489 D48 3.10781 -0.00026 0.00000 -0.13644 -0.13535 2.97246 D49 -1.08615 -0.00006 0.00000 -0.10909 -0.10804 -1.19419 D50 -0.69741 -0.00015 0.00000 -0.12335 -0.12378 -0.82119 D51 1.31282 -0.00024 0.00000 -0.13674 -0.13644 1.17638 D52 -2.88114 -0.00004 0.00000 -0.10940 -0.10913 -2.99027 D53 -0.09957 0.00003 0.00000 0.09153 0.09160 -0.00797 D54 1.73419 0.00004 0.00000 0.04522 0.04436 1.77855 D55 -1.98766 -0.00003 0.00000 0.05696 0.05669 -1.93097 D56 -1.81390 -0.00001 0.00000 0.04145 0.04247 -1.77143 D57 0.01986 0.00000 0.00000 -0.00485 -0.00476 0.01510 D58 2.58119 -0.00007 0.00000 0.00689 0.00757 2.58876 D59 1.84084 -0.00010 0.00000 0.06588 0.06657 1.90741 D60 -2.60859 -0.00009 0.00000 0.01957 0.01934 -2.58925 D61 -0.04726 -0.00016 0.00000 0.03131 0.03167 -0.01559 D62 2.21110 -0.00003 0.00000 -0.04462 -0.04613 2.16498 D63 -2.44402 -0.00015 0.00000 -0.02761 -0.02700 -2.47103 D64 0.24995 -0.00010 0.00000 -0.05601 -0.05569 0.19425 D65 -2.15243 0.00006 0.00000 -0.00049 0.00132 -2.15111 D66 -0.17419 0.00000 0.00000 -0.00008 -0.00019 -0.17438 D67 2.45394 0.00000 0.00000 0.01718 0.01717 2.47111 D68 -0.22611 0.00008 0.00000 0.19265 0.19250 -0.03361 D69 1.93038 0.00008 0.00000 0.20141 0.20073 2.13110 D70 -2.33898 0.00013 0.00000 0.20507 0.20525 -2.13373 D71 -2.41010 0.00019 0.00000 0.21337 0.21387 -2.19623 D72 -0.25361 0.00020 0.00000 0.22212 0.22210 -0.03151 D73 1.76021 0.00025 0.00000 0.22579 0.22662 1.98683 D74 1.84755 0.00017 0.00000 0.22066 0.22036 2.06791 D75 -2.27915 0.00018 0.00000 0.22941 0.22859 -2.05056 D76 -0.26533 0.00023 0.00000 0.23308 0.23311 -0.03222 D77 0.32700 0.00001 0.00000 -0.03324 -0.03306 0.29394 D78 -1.75166 -0.00054 0.00000 -0.04780 -0.04777 -1.79943 D79 2.40311 -0.00031 0.00000 -0.04681 -0.04685 2.35627 D80 -0.35669 0.00008 0.00000 0.05683 0.05629 -0.30040 D81 1.72667 -0.00012 0.00000 0.05740 0.05722 1.78389 D82 -2.42993 -0.00005 0.00000 0.04503 0.04490 -2.38504 Item Value Threshold Converged? Maximum Force 0.002191 0.000450 NO RMS Force 0.000265 0.000300 YES Maximum Displacement 0.362246 0.001800 NO RMS Displacement 0.080856 0.001200 NO Predicted change in Energy=-1.013361D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.788576 0.702323 1.532570 2 6 0 -1.112233 1.363485 0.362710 3 6 0 -1.100311 -1.364884 0.355323 4 6 0 -0.779144 -0.708344 1.529154 5 1 0 -0.324788 1.243482 2.353370 6 1 0 -0.308060 -1.248124 2.346713 7 6 0 0.715788 0.696005 -0.867443 8 1 0 0.382795 1.349611 -1.662062 9 6 0 0.710907 -0.686267 -0.874510 10 1 0 0.387991 -1.338693 -1.674301 11 1 0 -0.962606 -2.443717 0.299468 12 1 0 -0.977713 2.443047 0.314860 13 6 0 -2.119922 -0.779852 -0.599348 14 1 0 -1.963674 -1.180330 -1.609766 15 1 0 -3.113867 -1.137510 -0.296948 16 6 0 -2.108748 0.778927 -0.615037 17 1 0 -1.915397 1.164783 -1.625656 18 1 0 -3.108659 1.150370 -0.351510 19 8 0 1.785127 -1.136023 -0.108495 20 8 0 1.773624 1.150593 -0.085643 21 6 0 2.574934 -0.008156 0.171225 22 1 0 3.467682 -0.010796 -0.479556 23 1 0 2.870040 0.000666 1.224242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382194 0.000000 3 C 2.399257 2.728405 0.000000 4 C 1.410702 2.400836 1.382777 0.000000 5 H 1.087045 2.144108 3.375975 2.166887 0.000000 6 H 2.167480 3.376902 2.146375 1.087053 2.491672 7 C 2.832528 2.302275 3.006765 3.154473 3.428727 8 H 3.463635 2.516944 3.692957 3.971038 4.078681 9 C 3.157636 3.009325 2.292056 2.828134 3.900744 10 H 3.979206 3.701601 2.516964 3.467228 4.837129 11 H 3.383548 3.810666 1.089019 2.134785 4.268579 12 H 2.132771 1.088963 3.810119 3.383076 2.453730 13 C 2.917944 2.556342 1.514353 2.516609 4.004364 14 H 3.847013 3.329655 2.154305 3.388023 4.926181 15 H 3.484121 3.270575 2.128747 2.994957 4.524630 16 C 2.522090 1.513519 2.560170 2.928716 3.494248 17 H 3.384965 2.153638 3.314794 3.840899 4.285894 18 H 3.022133 2.131020 3.295388 3.523969 3.882652 19 O 3.563223 3.855421 2.931426 3.072505 4.021761 20 O 3.063401 2.928227 3.844682 3.546807 3.218811 21 C 3.697464 3.938688 3.921993 3.685658 3.838846 22 H 4.761609 4.855273 4.837059 4.749423 4.897092 23 H 3.738029 4.296279 4.287591 3.729908 3.609217 6 7 8 9 10 6 H 0.000000 7 C 3.893418 0.000000 8 H 4.826571 1.081436 0.000000 9 C 3.424945 1.382298 2.207418 0.000000 10 H 4.081819 2.213247 2.688336 1.081481 0.000000 11 H 2.459489 3.746537 4.477392 2.695830 2.634570 12 H 4.266334 2.705170 2.637197 3.749486 4.485919 13 C 3.490186 3.208002 3.453631 2.845710 2.785221 14 H 4.289449 3.354279 3.450978 2.817460 2.357874 15 H 3.856648 4.284098 4.502883 3.894367 3.768367 16 C 4.015392 2.837004 2.762197 3.188193 3.440939 17 H 4.917863 2.778089 2.305900 3.299710 3.402258 18 H 4.569085 3.885748 3.734635 4.270346 4.491300 19 O 3.228319 2.252957 3.249382 1.393918 2.108273 20 O 4.000451 1.391718 2.111660 2.264008 3.261956 21 C 3.818628 2.243011 3.163850 2.242318 3.155791 22 H 4.875962 2.867567 3.572892 2.865668 3.560227 23 H 3.594404 3.082117 4.041880 3.088444 4.044255 11 12 13 14 15 11 H 0.000000 12 H 4.886812 0.000000 13 C 2.217137 3.539421 0.000000 14 H 2.498691 4.219617 1.098062 0.000000 15 H 2.586467 4.214007 1.098768 1.745929 0.000000 16 C 3.540536 2.216584 1.558898 2.202094 2.187276 17 H 4.199427 2.505756 2.208335 2.345664 2.915879 18 H 4.236364 2.579922 2.182838 2.885544 2.288537 19 O 3.070266 4.541174 3.951861 4.038476 4.902618 20 O 4.533688 3.066055 4.376095 4.660852 5.400707 21 C 4.296812 4.318602 4.819852 5.014467 5.818684 22 H 5.114043 5.139453 5.641552 5.669639 6.679792 23 H 4.638900 4.647301 5.369768 5.726355 6.278265 16 17 18 19 20 16 C 0.000000 17 H 1.098918 0.000000 18 H 1.098744 1.745718 0.000000 19 O 4.368739 4.614040 5.407014 0.000000 20 O 3.935887 3.997589 4.889517 2.286759 0.000000 21 C 4.813999 4.976710 5.823974 1.405035 1.432054 22 H 5.633701 5.627883 6.679294 2.057866 2.091369 23 H 5.364417 5.690123 6.288852 2.060408 2.059189 21 22 23 21 C 0.000000 22 H 1.104773 0.000000 23 H 1.093622 1.805612 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.818173 -0.708137 1.466307 2 6 0 1.107708 -1.363665 0.284397 3 6 0 1.094757 1.364703 0.290182 4 6 0 0.808222 0.702526 1.469798 5 1 0 0.378729 -1.253341 2.297756 6 1 0 0.361066 1.238262 2.303299 7 6 0 -0.755677 -0.691224 -0.888671 8 1 0 -0.445848 -1.340952 -1.695743 9 6 0 -0.751419 0.691067 -0.889381 10 1 0 -0.452206 1.347376 -1.695192 11 1 0 0.955155 2.443725 0.243444 12 1 0 0.972171 -2.443050 0.235425 13 6 0 2.086213 0.784599 -0.696611 14 1 0 1.900388 1.189741 -1.700139 15 1 0 3.088462 1.141270 -0.421703 16 6 0 2.075053 -0.774094 -0.719291 17 1 0 1.852371 -1.155293 -1.725631 18 1 0 3.082349 -1.146332 -0.486840 19 8 0 -1.802933 1.136757 -0.090203 20 8 0 -1.790081 -1.149936 -0.078443 21 6 0 -2.583891 0.007246 0.207171 22 1 0 -3.495274 0.012547 -0.417230 23 1 0 -2.848100 -0.006642 1.268307 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9542372 1.0004586 0.9291769 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.5106633192 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= 189 RedAO= T EigKep= 1.08D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Uni 3\Comp\Exercise 2\Method 3 Product\endo\B3ELY_ENDO_TS_afteropt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999687 0.024034 -0.000104 0.006980 Ang= 2.87 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. Keep R1 ints in memory in canonical form, NReq=164758057. 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) = -500.490316617 A.U. after 12 cycles NFock= 12 Conv=0.77D-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 0.000232280 -0.000328336 0.000318571 2 6 0.000153076 0.001325872 -0.000635371 3 6 0.000060577 -0.000824822 -0.000127731 4 6 0.000067346 0.000096779 0.000408055 5 1 -0.000102289 0.000023981 0.000067568 6 1 -0.000011219 -0.000001751 0.000007924 7 6 -0.001849874 0.002876677 -0.000425558 8 1 0.000107211 0.000461641 0.000194313 9 6 0.001122243 -0.000356236 0.000521759 10 1 -0.000031250 0.000318980 -0.000145193 11 1 0.000155597 0.000013373 0.000019406 12 1 0.000034150 0.000062702 -0.000063609 13 6 0.000498692 0.000596504 -0.001221281 14 1 -0.000037673 -0.000160341 -0.000165339 15 1 -0.000028671 0.000564545 0.000255410 16 6 -0.000777836 -0.000837947 0.000368117 17 1 -0.000114030 -0.000513836 0.000167931 18 1 -0.000036030 -0.000082840 0.000200920 19 8 -0.004538289 -0.007364243 0.000609163 20 8 0.002814748 -0.005467100 -0.001745415 21 6 0.002241578 0.008821771 0.001430231 22 1 -0.000123962 0.002049978 -0.000182698 23 1 0.000163626 -0.001275350 0.000142828 ------------------------------------------------------------------- Cartesian Forces: Max 0.008821771 RMS 0.001819819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007176226 RMS 0.000801625 Search for a saddle point. Step number 17 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 5 6 7 8 10 11 12 13 14 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03881 -0.00156 0.00083 0.00370 0.00521 Eigenvalues --- 0.01343 0.01424 0.01493 0.01620 0.02281 Eigenvalues --- 0.02395 0.02541 0.02880 0.03173 0.03510 Eigenvalues --- 0.03580 0.04080 0.04361 0.04690 0.05163 Eigenvalues --- 0.05196 0.05473 0.06830 0.07188 0.07474 Eigenvalues --- 0.07505 0.07969 0.08522 0.09080 0.09596 Eigenvalues --- 0.10226 0.10360 0.10659 0.11522 0.11807 Eigenvalues --- 0.11868 0.12695 0.14569 0.18673 0.18960 Eigenvalues --- 0.24608 0.25518 0.25887 0.26060 0.28654 Eigenvalues --- 0.29340 0.29888 0.30415 0.31510 0.31913 Eigenvalues --- 0.31997 0.32791 0.34026 0.35269 0.35273 Eigenvalues --- 0.35974 0.36067 0.38122 0.38793 0.39409 Eigenvalues --- 0.41545 0.41616 0.43843 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D58 D63 1 0.56572 0.56558 -0.17138 0.16986 -0.15214 D67 R13 D54 D3 D33 1 0.15041 -0.12119 -0.11644 -0.11637 0.11597 RFO step: Lambda0=7.263204776D-06 Lambda=-1.58551731D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06103981 RMS(Int)= 0.00425157 Iteration 2 RMS(Cart)= 0.00567274 RMS(Int)= 0.00114841 Iteration 3 RMS(Cart)= 0.00002093 RMS(Int)= 0.00114832 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00114832 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61197 0.00074 0.00000 -0.00632 -0.00686 2.60511 R2 2.66584 0.00027 0.00000 0.00218 0.00130 2.66714 R3 2.05422 0.00002 0.00000 0.00168 0.00168 2.05590 R4 4.35067 0.00002 0.00000 0.17095 0.17055 4.52122 R5 2.05784 0.00007 0.00000 -0.00035 -0.00035 2.05749 R6 2.86014 0.00050 0.00000 -0.00367 -0.00311 2.85703 R7 2.61307 0.00043 0.00000 0.00549 0.00521 2.61828 R8 4.33136 -0.00031 0.00000 -0.13980 -0.13973 4.19163 R9 2.05795 0.00001 0.00000 0.00089 0.00089 2.05884 R10 2.86171 0.00057 0.00000 0.00522 0.00578 2.86749 R11 2.05423 0.00000 0.00000 -0.00067 -0.00067 2.05356 R12 2.04362 0.00010 0.00000 -0.00437 -0.00437 2.03925 R13 2.61216 0.00154 0.00000 -0.00091 -0.00078 2.61138 R14 2.62997 -0.00037 0.00000 -0.02462 -0.02429 2.60567 R15 2.04370 -0.00008 0.00000 0.00294 0.00294 2.04665 R16 2.63412 0.00083 0.00000 0.00672 0.00687 2.64099 R17 2.07504 0.00020 0.00000 0.00134 0.00134 2.07637 R18 2.07637 -0.00009 0.00000 -0.00147 -0.00147 2.07491 R19 2.94589 -0.00059 0.00000 -0.00131 0.00013 2.94602 R20 2.07665 -0.00036 0.00000 -0.00111 -0.00111 2.07554 R21 2.07633 0.00005 0.00000 0.00134 0.00134 2.07767 R22 2.65513 0.00718 0.00000 0.05619 0.05564 2.71077 R23 2.70619 -0.00393 0.00000 -0.02646 -0.02702 2.67917 R24 2.08772 0.00000 0.00000 -0.00214 -0.00214 2.08558 R25 2.06665 0.00017 0.00000 0.00272 0.00272 2.06937 A1 2.06900 0.00017 0.00000 0.01189 0.01219 2.08119 A2 2.09538 -0.00007 0.00000 -0.00522 -0.00547 2.08991 A3 2.09069 -0.00008 0.00000 -0.00180 -0.00210 2.08859 A4 1.69878 -0.00009 0.00000 -0.01667 -0.01613 1.68265 A5 2.07428 0.00009 0.00000 0.00013 -0.00085 2.07343 A6 2.11320 -0.00043 0.00000 0.00948 0.00841 2.12161 A7 1.73742 0.00001 0.00000 -0.00105 -0.00046 1.73696 A8 1.63647 0.00011 0.00000 -0.03904 -0.03982 1.59666 A9 2.02177 0.00033 0.00000 0.01367 0.01384 2.03561 A10 1.70255 -0.00002 0.00000 0.02500 0.02584 1.72839 A11 2.07662 0.00008 0.00000 -0.00380 -0.00535 2.07127 A12 2.10379 -0.00021 0.00000 -0.01040 -0.01163 2.09216 A13 1.73743 -0.00003 0.00000 0.01296 0.01340 1.75083 A14 1.65029 0.00006 0.00000 0.03196 0.03118 1.68147 A15 2.02141 0.00013 0.00000 -0.01572 -0.01581 2.00560 A16 2.06609 -0.00004 0.00000 -0.01202 -0.01149 2.05460 A17 2.09165 0.00004 0.00000 0.00319 0.00280 2.09445 A18 2.09825 0.00002 0.00000 0.00460 0.00426 2.10250 A19 1.54369 -0.00004 0.00000 -0.04300 -0.04215 1.50154 A20 1.86486 -0.00010 0.00000 -0.03805 -0.03838 1.82648 A21 1.78100 0.00054 0.00000 -0.00465 -0.00397 1.77704 A22 2.21371 0.00042 0.00000 0.02527 0.02244 2.23615 A23 2.03688 0.00013 0.00000 0.00951 0.00903 2.04592 A24 1.90942 -0.00071 0.00000 0.01180 0.01051 1.91993 A25 1.87142 0.00002 0.00000 0.03672 0.03562 1.90704 A26 1.55304 0.00003 0.00000 0.03710 0.03872 1.59176 A27 1.79116 -0.00036 0.00000 0.02658 0.02835 1.81951 A28 2.22445 -0.00046 0.00000 -0.03268 -0.03495 2.18950 A29 1.89349 0.00070 0.00000 0.00405 0.00142 1.89491 A30 2.02847 -0.00012 0.00000 -0.02865 -0.03056 1.99791 A31 1.92132 0.00004 0.00000 -0.00423 -0.00422 1.91710 A32 1.88579 -0.00006 0.00000 -0.00246 -0.00238 1.88342 A33 1.96905 0.00026 0.00000 0.00388 0.00368 1.97273 A34 1.83719 0.00015 0.00000 0.00150 0.00147 1.83866 A35 1.93307 0.00003 0.00000 -0.00508 -0.00505 1.92803 A36 1.91212 -0.00043 0.00000 0.00639 0.00648 1.91860 A37 1.96537 0.00025 0.00000 -0.00369 -0.00384 1.96152 A38 1.92053 0.00011 0.00000 0.00053 0.00062 1.92115 A39 1.88986 -0.00005 0.00000 0.00767 0.00766 1.89752 A40 1.94079 -0.00042 0.00000 -0.00362 -0.00371 1.93708 A41 1.90615 -0.00002 0.00000 0.00296 0.00313 1.90928 A42 1.83588 0.00013 0.00000 -0.00345 -0.00347 1.83241 A43 1.85834 -0.00184 0.00000 0.00803 0.00149 1.85983 A44 1.83566 0.00247 0.00000 0.03772 0.03194 1.86760 A45 1.87474 -0.00057 0.00000 0.00581 0.00023 1.87497 A46 1.91246 0.00178 0.00000 0.01688 0.01835 1.93081 A47 1.92821 -0.00086 0.00000 -0.01881 -0.01746 1.91075 A48 1.92670 -0.00186 0.00000 -0.01210 -0.01016 1.91654 A49 1.89355 0.00143 0.00000 0.01446 0.01532 1.90887 A50 1.92747 0.00004 0.00000 -0.00619 -0.00622 1.92125 D1 -1.14798 -0.00003 0.00000 0.01218 0.01304 -1.13494 D2 -2.98366 -0.00001 0.00000 0.02348 0.02351 -2.96015 D3 0.57826 -0.00005 0.00000 -0.04262 -0.04271 0.53555 D4 1.74063 0.00006 0.00000 0.03346 0.03412 1.77476 D5 -0.09505 0.00008 0.00000 0.04476 0.04460 -0.05045 D6 -2.81631 0.00004 0.00000 -0.02134 -0.02163 -2.83794 D7 -0.00484 0.00004 0.00000 0.04699 0.04700 0.04215 D8 2.88892 0.00009 0.00000 0.02871 0.02860 2.91751 D9 -2.89415 -0.00005 0.00000 0.02629 0.02643 -2.86772 D10 -0.00039 0.00000 0.00000 0.00801 0.00803 0.00764 D11 -3.04225 0.00012 0.00000 -0.05491 -0.05397 -3.09621 D12 1.00339 -0.00029 0.00000 -0.05840 -0.05784 0.94554 D13 -1.00032 0.00029 0.00000 -0.05522 -0.05389 -1.05421 D14 -0.93052 0.00019 0.00000 -0.05960 -0.05928 -0.98980 D15 3.11511 -0.00022 0.00000 -0.06309 -0.06315 3.05195 D16 1.11140 0.00036 0.00000 -0.05991 -0.05920 1.05220 D17 1.11150 0.00056 0.00000 -0.05442 -0.05363 1.05787 D18 -1.12606 0.00014 0.00000 -0.05791 -0.05750 -1.18356 D19 -3.12976 0.00073 0.00000 -0.05473 -0.05355 3.09987 D20 -0.52651 -0.00012 0.00000 0.03712 0.03714 -0.48937 D21 -2.70239 0.00016 0.00000 0.04415 0.04431 -2.65808 D22 1.58296 -0.00003 0.00000 0.04373 0.04387 1.62683 D23 1.23441 -0.00024 0.00000 -0.00531 -0.00553 1.22888 D24 -0.94147 0.00004 0.00000 0.00172 0.00164 -0.93983 D25 -2.93930 -0.00015 0.00000 0.00131 0.00120 -2.93810 D26 3.02346 -0.00012 0.00000 -0.02404 -0.02440 2.99906 D27 0.84759 0.00017 0.00000 -0.01701 -0.01724 0.83035 D28 -1.15025 -0.00002 0.00000 -0.01742 -0.01767 -1.16793 D29 1.15547 0.00009 0.00000 0.00916 0.00842 1.16389 D30 -1.73732 0.00004 0.00000 0.02772 0.02714 -1.71018 D31 2.99412 0.00006 0.00000 0.03861 0.03852 3.03265 D32 0.10133 0.00001 0.00000 0.05717 0.05724 0.15857 D33 -0.58736 0.00009 0.00000 -0.04179 -0.04161 -0.62897 D34 2.80303 0.00003 0.00000 -0.02322 -0.02289 2.78014 D35 -0.99087 -0.00023 0.00000 -0.05552 -0.05630 -1.04717 D36 3.03836 0.00025 0.00000 -0.04321 -0.04425 2.99412 D37 1.00203 0.00040 0.00000 -0.02517 -0.02632 0.97571 D38 -3.10608 -0.00030 0.00000 -0.06179 -0.06198 3.11512 D39 0.92315 0.00018 0.00000 -0.04948 -0.04993 0.87323 D40 -1.11318 0.00033 0.00000 -0.03144 -0.03200 -1.14518 D41 1.13233 -0.00043 0.00000 -0.05524 -0.05590 1.07643 D42 -1.12162 0.00004 0.00000 -0.04293 -0.04384 -1.16547 D43 3.12523 0.00020 0.00000 -0.02489 -0.02592 3.09931 D44 2.74705 0.00008 0.00000 0.02989 0.02974 2.77680 D45 -1.53856 0.00025 0.00000 0.02810 0.02799 -1.51057 D46 0.57797 -0.00017 0.00000 0.03691 0.03686 0.61484 D47 0.97489 0.00012 0.00000 -0.01723 -0.01737 0.95752 D48 2.97246 0.00028 0.00000 -0.01902 -0.01912 2.95334 D49 -1.19419 -0.00013 0.00000 -0.01021 -0.01025 -1.20445 D50 -0.82119 0.00010 0.00000 -0.04527 -0.04504 -0.86623 D51 1.17638 0.00027 0.00000 -0.04706 -0.04679 1.12959 D52 -2.99027 -0.00015 0.00000 -0.03824 -0.03792 -3.02819 D53 -0.00797 0.00017 0.00000 0.05708 0.05695 0.04898 D54 1.77855 0.00001 0.00000 0.12260 0.12096 1.89951 D55 -1.93097 0.00026 0.00000 0.00748 0.00580 -1.92517 D56 -1.77143 0.00011 0.00000 0.13405 0.13516 -1.63627 D57 0.01510 -0.00005 0.00000 0.19957 0.19917 0.21426 D58 2.58876 0.00020 0.00000 0.08444 0.08401 2.67277 D59 1.90741 0.00043 0.00000 0.03864 0.03854 1.94595 D60 -2.58925 0.00026 0.00000 0.10416 0.10255 -2.48670 D61 -0.01559 0.00052 0.00000 -0.01096 -0.01261 -0.02820 D62 2.16498 -0.00007 0.00000 -0.14184 -0.14418 2.02080 D63 -2.47103 0.00020 0.00000 -0.19120 -0.19244 -2.66346 D64 0.19425 0.00006 0.00000 -0.10128 -0.10303 0.09122 D65 -2.15111 -0.00001 0.00000 0.07378 0.07398 -2.07712 D66 -0.17438 0.00012 0.00000 0.12883 0.12861 -0.04577 D67 2.47111 0.00018 0.00000 0.02526 0.02435 2.49546 D68 -0.03361 0.00027 0.00000 -0.03147 -0.03157 -0.06518 D69 2.13110 0.00028 0.00000 -0.03630 -0.03642 2.09468 D70 -2.13373 0.00019 0.00000 -0.04079 -0.04090 -2.17463 D71 -2.19623 0.00001 0.00000 -0.02491 -0.02490 -2.22113 D72 -0.03151 0.00002 0.00000 -0.02974 -0.02975 -0.06126 D73 1.98683 -0.00007 0.00000 -0.03423 -0.03423 1.95261 D74 2.06791 0.00006 0.00000 -0.02758 -0.02759 2.04031 D75 -2.05056 0.00008 0.00000 -0.03241 -0.03245 -2.08301 D76 -0.03222 -0.00001 0.00000 -0.03691 -0.03692 -0.06914 D77 0.29394 -0.00028 0.00000 -0.19467 -0.19341 0.10054 D78 -1.79943 0.00129 0.00000 -0.19311 -0.19177 -1.99120 D79 2.35627 0.00062 0.00000 -0.18428 -0.18456 2.17171 D80 -0.30040 0.00007 0.00000 0.18296 0.18289 -0.11751 D81 1.78389 0.00082 0.00000 0.19999 0.19940 1.98329 D82 -2.38504 0.00063 0.00000 0.19412 0.19514 -2.18989 Item Value Threshold Converged? Maximum Force 0.007176 0.000450 NO RMS Force 0.000802 0.000300 NO Maximum Displacement 0.371322 0.001800 NO RMS Displacement 0.061060 0.001200 NO Predicted change in Energy=-8.221495D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.753461 0.689477 1.532586 2 6 0 -1.119113 1.374650 0.393605 3 6 0 -1.062080 -1.353775 0.323941 4 6 0 -0.745944 -0.721794 1.515728 5 1 0 -0.272367 1.220796 2.351032 6 1 0 -0.267449 -1.272312 2.321261 7 6 0 0.722423 0.655097 -0.953676 8 1 0 0.310891 1.290347 -1.722837 9 6 0 0.691579 -0.724459 -0.879670 10 1 0 0.406708 -1.390481 -1.684802 11 1 0 -0.961381 -2.436935 0.263840 12 1 0 -0.960416 2.451123 0.355398 13 6 0 -2.115848 -0.758057 -0.591063 14 1 0 -1.983228 -1.141748 -1.612086 15 1 0 -3.095813 -1.131156 -0.265405 16 6 0 -2.113675 0.800909 -0.589975 17 1 0 -1.918472 1.194709 -1.596525 18 1 0 -3.117457 1.167210 -0.331039 19 8 0 1.792688 -1.154927 -0.134411 20 8 0 1.799266 1.141624 -0.243068 21 6 0 2.544974 0.019952 0.199435 22 1 0 3.529821 0.005523 -0.298452 23 1 0 2.673545 0.074826 1.285540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378564 0.000000 3 C 2.393940 2.729911 0.000000 4 C 1.411392 2.406967 1.385532 0.000000 5 H 1.087936 2.138263 3.370633 2.166948 0.000000 6 H 2.169524 3.383430 2.151131 1.086698 2.493291 7 C 2.891524 2.392525 2.975286 3.185888 3.497244 8 H 3.477307 2.555649 3.614655 3.956502 4.115997 9 C 3.147433 3.050589 2.218116 2.793637 3.892383 10 H 4.002974 3.780722 2.488721 3.466863 4.854675 11 H 3.380444 3.817054 1.089489 2.134325 4.267330 12 H 2.128849 1.088778 3.806386 3.385227 2.443291 13 C 2.908839 2.551763 1.517413 2.513269 3.996274 14 H 3.841181 3.331929 2.154453 3.389757 4.920870 15 H 3.469019 3.258942 2.129075 2.976894 4.511016 16 C 2.523463 1.511874 2.565883 2.936545 3.495174 17 H 3.376957 2.152201 3.303992 3.838479 4.277095 18 H 3.047918 2.135772 3.317972 3.550064 3.910360 19 O 3.558591 3.893089 2.898159 3.058629 4.010728 20 O 3.142260 2.996096 3.838726 3.611618 3.320736 21 C 3.620114 3.911323 3.861796 3.621181 3.742834 22 H 4.708184 4.895513 4.829143 4.701320 4.790960 23 H 3.490444 4.107231 4.113450 3.518593 3.335704 6 7 8 9 10 6 H 0.000000 7 C 3.926826 0.000000 8 H 4.822492 1.079125 0.000000 9 C 3.386124 1.381884 2.217047 0.000000 10 H 4.064111 2.195133 2.682809 1.083039 0.000000 11 H 2.463914 3.725346 4.411144 2.640543 2.600758 12 H 4.267176 2.787711 2.698644 3.786661 4.559535 13 C 3.487503 3.191282 3.371340 2.822423 2.821261 14 H 4.293270 3.314016 3.345195 2.804488 2.403944 15 H 3.835415 4.271223 4.426445 3.858376 3.788086 16 C 4.022697 2.863039 2.720560 3.206263 3.514707 17 H 4.915396 2.771058 2.234985 3.318049 3.478140 18 H 4.594400 3.923597 3.702139 4.288142 4.560065 19 O 3.207533 2.256734 3.270808 1.397553 2.092878 20 O 4.083403 1.378863 2.104067 2.261526 3.229453 21 C 3.752574 2.248281 3.209387 2.270174 3.179914 22 H 4.786964 2.955122 3.747154 2.987693 3.691156 23 H 3.396608 3.026165 4.013721 3.042233 4.013553 11 12 13 14 15 11 H 0.000000 12 H 4.888915 0.000000 13 C 2.209589 3.539724 0.000000 14 H 2.498155 4.222068 1.098769 0.000000 15 H 2.557530 4.216401 1.097993 1.746857 0.000000 16 C 3.541244 2.224172 1.558968 2.199009 2.191533 17 H 4.191159 2.511264 2.205267 2.337406 2.927057 18 H 4.241745 2.602394 2.185746 2.873820 2.299405 19 O 3.063828 4.563232 3.955084 4.054779 4.890314 20 O 4.547990 3.112683 4.365548 4.625501 5.397021 21 C 4.281935 4.268803 4.790976 5.013558 5.775778 22 H 5.143216 5.154679 5.704583 5.782350 6.722512 23 H 4.534921 4.440453 5.210914 5.617991 6.094696 16 17 18 19 20 16 C 0.000000 17 H 1.098329 0.000000 18 H 1.099455 1.743495 0.000000 19 O 4.392323 4.629392 5.435117 0.000000 20 O 3.943037 3.956797 4.917577 2.299129 0.000000 21 C 4.789162 4.952563 5.801787 1.434478 1.417758 22 H 5.706722 5.725649 6.748103 2.095516 2.070897 23 H 5.192517 5.535978 6.110838 2.074720 2.058898 21 22 23 21 C 0.000000 22 H 1.103641 0.000000 23 H 1.095064 1.801955 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.812270 -0.646507 1.496911 2 6 0 1.137074 -1.358566 0.362048 3 6 0 1.054572 1.366618 0.224290 4 6 0 0.792339 0.763749 1.443913 5 1 0 0.369230 -1.159714 2.347757 6 1 0 0.342374 1.331661 2.253801 7 6 0 -0.763552 -0.687883 -0.927132 8 1 0 -0.378311 -1.340031 -1.695769 9 6 0 -0.741203 0.693324 -0.890118 10 1 0 -0.494796 1.340108 -1.723141 11 1 0 0.942513 2.447076 0.140378 12 1 0 0.985914 -2.436793 0.358174 13 6 0 2.075249 0.754834 -0.717241 14 1 0 1.898107 1.110714 -1.741577 15 1 0 3.064489 1.143426 -0.441579 16 6 0 2.086086 -0.803545 -0.675782 17 1 0 1.853468 -1.224945 -1.663019 18 1 0 3.102563 -1.155653 -0.448631 19 8 0 -1.814695 1.135136 -0.111933 20 8 0 -1.806580 -1.163458 -0.160853 21 6 0 -2.543014 -0.036037 0.282570 22 1 0 -3.547345 -0.041784 -0.174934 23 1 0 -2.626932 -0.063416 1.374071 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9374643 1.0017181 0.9326881 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.0907712594 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= 189 RedAO= T EigKep= 1.11D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Uni 3\Comp\Exercise 2\Method 3 Product\endo\B3ELY_ENDO_TS_afteropt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999919 0.012393 -0.000289 -0.002887 Ang= 1.46 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. Keep R1 ints in memory in canonical form, NReq=164758057. 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) = -500.489537578 A.U. after 13 cycles NFock= 13 Conv=0.67D-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 0.000640761 -0.000592891 0.001567044 2 6 0.001287637 0.001396738 -0.001835659 3 6 -0.002823977 -0.001429020 0.001148787 4 6 0.000250684 0.000907430 0.000256833 5 1 -0.000321398 -0.000048685 0.000171827 6 1 0.000067618 -0.000025322 0.000014242 7 6 -0.005000885 -0.000339038 0.002031567 8 1 0.002218188 0.000735258 -0.000670804 9 6 0.003504498 -0.003018553 -0.003049778 10 1 -0.002398413 0.000202904 0.000426883 11 1 0.001566284 0.000134614 -0.000385587 12 1 -0.000954738 0.000136922 -0.000347281 13 6 0.001733506 0.000492842 -0.002729336 14 1 -0.000300305 -0.000187745 0.000084883 15 1 -0.000207881 0.000878465 0.000589991 16 6 -0.001038459 -0.001181832 0.000753782 17 1 -0.000397915 -0.000108385 -0.000098639 18 1 0.000082928 -0.000382781 0.000501181 19 8 0.003974688 0.006567695 0.001710769 20 8 0.001449682 0.004183600 -0.000281428 21 6 -0.002313997 -0.006482814 0.000691666 22 1 -0.001351319 -0.001404788 -0.000659905 23 1 0.000332811 -0.000434615 0.000108963 ------------------------------------------------------------------- Cartesian Forces: Max 0.006567695 RMS 0.001894685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006478573 RMS 0.000804269 Search for a saddle point. Step number 18 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 5 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03877 0.00039 0.00132 0.00319 0.00522 Eigenvalues --- 0.01341 0.01442 0.01493 0.01621 0.02279 Eigenvalues --- 0.02404 0.02546 0.02879 0.03171 0.03546 Eigenvalues --- 0.03597 0.04080 0.04361 0.04675 0.05158 Eigenvalues --- 0.05185 0.05465 0.06818 0.07184 0.07473 Eigenvalues --- 0.07504 0.07973 0.08517 0.09071 0.09585 Eigenvalues --- 0.10244 0.10371 0.10659 0.11534 0.11800 Eigenvalues --- 0.11870 0.12726 0.14561 0.18672 0.18977 Eigenvalues --- 0.25036 0.25535 0.25888 0.26449 0.28652 Eigenvalues --- 0.29776 0.29946 0.30416 0.31512 0.31914 Eigenvalues --- 0.32094 0.32791 0.34027 0.35269 0.35274 Eigenvalues --- 0.35974 0.36068 0.38249 0.38794 0.39512 Eigenvalues --- 0.41546 0.41712 0.43852 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D58 D67 1 -0.56972 -0.56170 0.17012 -0.16994 -0.15389 D63 R13 D54 D33 D3 1 0.14756 0.12158 0.11710 -0.11623 0.11589 RFO step: Lambda0=8.611050863D-07 Lambda=-1.47652482D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03247181 RMS(Int)= 0.00108156 Iteration 2 RMS(Cart)= 0.00139162 RMS(Int)= 0.00039658 Iteration 3 RMS(Cart)= 0.00000139 RMS(Int)= 0.00039658 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00039658 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60511 0.00155 0.00000 0.00712 0.00687 2.61198 R2 2.66714 -0.00018 0.00000 0.00045 0.00011 2.66726 R3 2.05590 -0.00004 0.00000 -0.00105 -0.00105 2.05485 R4 4.52122 0.00019 0.00000 -0.11715 -0.11724 4.40398 R5 2.05749 0.00001 0.00000 0.00017 0.00017 2.05766 R6 2.85703 0.00069 0.00000 0.00394 0.00412 2.86115 R7 2.61828 0.00081 0.00000 -0.00279 -0.00286 2.61542 R8 4.19163 -0.00003 0.00000 0.11033 0.11035 4.30198 R9 2.05884 0.00003 0.00000 -0.00082 -0.00082 2.05802 R10 2.86749 0.00052 0.00000 -0.00389 -0.00373 2.86377 R11 2.05356 0.00005 0.00000 0.00068 0.00068 2.05424 R12 2.03925 0.00007 0.00000 0.00291 0.00291 2.04216 R13 2.61138 0.00121 0.00000 0.00184 0.00212 2.61351 R14 2.60567 0.00243 0.00000 0.01826 0.01845 2.62412 R15 2.04665 0.00019 0.00000 -0.00247 -0.00247 2.04418 R16 2.64099 -0.00011 0.00000 -0.00834 -0.00827 2.63272 R17 2.07637 -0.00005 0.00000 -0.00078 -0.00078 2.07559 R18 2.07491 0.00006 0.00000 0.00111 0.00111 2.07602 R19 2.94602 -0.00062 0.00000 -0.00289 -0.00245 2.94358 R20 2.07554 -0.00002 0.00000 0.00009 0.00009 2.07563 R21 2.07767 -0.00009 0.00000 -0.00108 -0.00108 2.07659 R22 2.71077 -0.00648 0.00000 -0.02264 -0.02297 2.68780 R23 2.67917 0.00329 0.00000 0.00851 0.00820 2.68737 R24 2.08558 -0.00089 0.00000 -0.00009 -0.00009 2.08549 R25 2.06937 0.00013 0.00000 -0.00083 -0.00083 2.06854 A1 2.08119 -0.00018 0.00000 -0.00870 -0.00863 2.07255 A2 2.08991 0.00016 0.00000 0.00506 0.00500 2.09491 A3 2.08859 0.00005 0.00000 0.00159 0.00154 2.09013 A4 1.68265 -0.00004 0.00000 0.01131 0.01163 1.69428 A5 2.07343 0.00020 0.00000 0.00418 0.00369 2.07712 A6 2.12161 -0.00047 0.00000 -0.01070 -0.01130 2.11030 A7 1.73696 0.00033 0.00000 0.00132 0.00156 1.73852 A8 1.59666 0.00008 0.00000 0.03182 0.03161 1.62827 A9 2.03561 0.00013 0.00000 -0.00906 -0.00917 2.02644 A10 1.72839 0.00000 0.00000 -0.01921 -0.01885 1.70954 A11 2.07127 -0.00006 0.00000 0.00549 0.00456 2.07583 A12 2.09216 -0.00010 0.00000 0.00940 0.00866 2.10082 A13 1.75083 -0.00040 0.00000 -0.01513 -0.01482 1.73601 A14 1.68147 -0.00017 0.00000 -0.02501 -0.02528 1.65619 A15 2.00560 0.00044 0.00000 0.01488 0.01453 2.02012 A16 2.05460 0.00030 0.00000 0.00986 0.01011 2.06470 A17 2.09445 -0.00018 0.00000 -0.00281 -0.00298 2.09147 A18 2.10250 -0.00011 0.00000 -0.00392 -0.00408 2.09843 A19 1.50154 0.00033 0.00000 0.03088 0.03121 1.53275 A20 1.82648 -0.00002 0.00000 0.03005 0.02965 1.85613 A21 1.77704 0.00082 0.00000 0.01229 0.01261 1.78965 A22 2.23615 0.00013 0.00000 -0.00738 -0.00928 2.22688 A23 2.04592 -0.00025 0.00000 -0.01377 -0.01476 2.03115 A24 1.91993 -0.00034 0.00000 -0.01113 -0.01148 1.90845 A25 1.90704 0.00002 0.00000 -0.02686 -0.02717 1.87987 A26 1.59176 -0.00071 0.00000 -0.03651 -0.03556 1.55620 A27 1.81951 0.00023 0.00000 -0.02234 -0.02202 1.79748 A28 2.18950 0.00028 0.00000 0.02530 0.02335 2.21285 A29 1.89491 -0.00062 0.00000 0.00686 0.00605 1.90096 A30 1.99791 0.00075 0.00000 0.02570 0.02408 2.02199 A31 1.91710 0.00028 0.00000 0.00609 0.00612 1.92322 A32 1.88342 -0.00011 0.00000 0.00017 0.00018 1.88359 A33 1.97273 0.00013 0.00000 -0.00239 -0.00262 1.97011 A34 1.83866 0.00018 0.00000 0.00049 0.00048 1.83914 A35 1.92803 0.00012 0.00000 0.00749 0.00746 1.93549 A36 1.91860 -0.00060 0.00000 -0.01190 -0.01177 1.90684 A37 1.96152 0.00040 0.00000 0.00637 0.00621 1.96773 A38 1.92115 0.00005 0.00000 0.00105 0.00110 1.92225 A39 1.89752 -0.00011 0.00000 -0.00815 -0.00812 1.88940 A40 1.93708 -0.00035 0.00000 -0.00023 -0.00032 1.93677 A41 1.90928 -0.00016 0.00000 -0.00361 -0.00344 1.90584 A42 1.83241 0.00015 0.00000 0.00413 0.00411 1.83652 A43 1.85983 0.00179 0.00000 0.00034 -0.00060 1.85922 A44 1.86760 -0.00212 0.00000 -0.00879 -0.00939 1.85821 A45 1.87497 0.00136 0.00000 0.00338 0.00227 1.87724 A46 1.93081 -0.00226 0.00000 -0.01125 -0.01091 1.91989 A47 1.91075 -0.00019 0.00000 0.00184 0.00204 1.91279 A48 1.91654 0.00033 0.00000 -0.00044 -0.00006 1.91649 A49 1.90887 0.00031 0.00000 0.00217 0.00233 1.91120 A50 1.92125 0.00049 0.00000 0.00437 0.00435 1.92560 D1 -1.13494 0.00006 0.00000 -0.01077 -0.01048 -1.14542 D2 -2.96015 -0.00036 0.00000 -0.02015 -0.02031 -2.98046 D3 0.53555 0.00004 0.00000 0.03223 0.03209 0.56763 D4 1.77476 0.00019 0.00000 -0.02053 -0.02025 1.75451 D5 -0.05045 -0.00022 0.00000 -0.02991 -0.03008 -0.08053 D6 -2.83794 0.00018 0.00000 0.02248 0.02232 -2.81563 D7 0.04215 -0.00011 0.00000 -0.03063 -0.03067 0.01148 D8 2.91751 -0.00007 0.00000 -0.01831 -0.01833 2.89918 D9 -2.86772 -0.00026 0.00000 -0.02135 -0.02140 -2.88912 D10 0.00764 -0.00022 0.00000 -0.00904 -0.00906 -0.00142 D11 -3.09621 0.00037 0.00000 0.04163 0.04205 -3.05416 D12 0.94554 0.00014 0.00000 0.03714 0.03754 0.98308 D13 -1.05421 0.00020 0.00000 0.03407 0.03425 -1.01997 D14 -0.98980 0.00064 0.00000 0.04924 0.04938 -0.94042 D15 3.05195 0.00041 0.00000 0.04474 0.04487 3.09682 D16 1.05220 0.00048 0.00000 0.04167 0.04157 1.09377 D17 1.05787 0.00084 0.00000 0.04658 0.04688 1.10475 D18 -1.18356 0.00061 0.00000 0.04209 0.04237 -1.14119 D19 3.09987 0.00067 0.00000 0.03902 0.03907 3.13894 D20 -0.48937 -0.00032 0.00000 -0.03916 -0.03918 -0.52855 D21 -2.65808 -0.00019 0.00000 -0.04425 -0.04412 -2.70220 D22 1.62683 -0.00034 0.00000 -0.04521 -0.04510 1.58173 D23 1.22888 -0.00038 0.00000 -0.00720 -0.00744 1.22145 D24 -0.93983 -0.00025 0.00000 -0.01228 -0.01237 -0.95220 D25 -2.93810 -0.00039 0.00000 -0.01324 -0.01335 -2.95146 D26 2.99906 0.00005 0.00000 0.00958 0.00927 3.00833 D27 0.83035 0.00018 0.00000 0.00450 0.00433 0.83468 D28 -1.16793 0.00004 0.00000 0.00354 0.00335 -1.16458 D29 1.16389 0.00005 0.00000 -0.00774 -0.00800 1.15589 D30 -1.71018 0.00001 0.00000 -0.02031 -0.02058 -1.73076 D31 3.03265 -0.00045 0.00000 -0.03580 -0.03573 2.99691 D32 0.15857 -0.00048 0.00000 -0.04837 -0.04831 0.11026 D33 -0.62897 0.00027 0.00000 0.03127 0.03141 -0.59756 D34 2.78014 0.00024 0.00000 0.01870 0.01884 2.79898 D35 -1.04717 0.00025 0.00000 0.03962 0.03915 -1.00803 D36 2.99412 0.00026 0.00000 0.03682 0.03635 3.03047 D37 0.97571 -0.00034 0.00000 0.02394 0.02371 0.99942 D38 3.11512 0.00043 0.00000 0.04428 0.04407 -3.12399 D39 0.87323 0.00045 0.00000 0.04148 0.04128 0.91451 D40 -1.14518 -0.00016 0.00000 0.02860 0.02864 -1.11654 D41 1.07643 0.00011 0.00000 0.03860 0.03821 1.11464 D42 -1.16547 0.00012 0.00000 0.03579 0.03541 -1.13005 D43 3.09931 -0.00049 0.00000 0.02292 0.02278 3.12209 D44 2.77680 -0.00001 0.00000 -0.02658 -0.02668 2.75012 D45 -1.51057 0.00029 0.00000 -0.02276 -0.02282 -1.53339 D46 0.61484 -0.00047 0.00000 -0.03922 -0.03918 0.57566 D47 0.95752 0.00012 0.00000 0.00920 0.00917 0.96669 D48 2.95334 0.00041 0.00000 0.01302 0.01303 2.96636 D49 -1.20445 -0.00034 0.00000 -0.00343 -0.00333 -1.20778 D50 -0.86623 0.00056 0.00000 0.03549 0.03566 -0.83057 D51 1.12959 0.00085 0.00000 0.03931 0.03951 1.16910 D52 -3.02819 0.00010 0.00000 0.02285 0.02316 -3.00503 D53 0.04898 -0.00021 0.00000 -0.03738 -0.03744 0.01155 D54 1.89951 -0.00100 0.00000 -0.09499 -0.09574 1.80378 D55 -1.92517 -0.00016 0.00000 -0.00084 -0.00110 -1.92626 D56 -1.63627 -0.00068 0.00000 -0.10014 -0.09970 -1.73597 D57 0.21426 -0.00146 0.00000 -0.15775 -0.15800 0.05626 D58 2.67277 -0.00063 0.00000 -0.06361 -0.06336 2.60941 D59 1.94595 0.00057 0.00000 -0.01364 -0.01371 1.93224 D60 -2.48670 -0.00021 0.00000 -0.07125 -0.07202 -2.55872 D61 -0.02820 0.00062 0.00000 0.02290 0.02263 -0.00557 D62 2.02080 -0.00068 0.00000 0.06460 0.06402 2.08482 D63 -2.66346 0.00007 0.00000 0.10333 0.10275 -2.56072 D64 0.09122 -0.00091 0.00000 0.02911 0.02899 0.12021 D65 -2.07712 -0.00024 0.00000 -0.02658 -0.02650 -2.10362 D66 -0.04577 -0.00038 0.00000 -0.06549 -0.06565 -0.11143 D67 2.49546 0.00022 0.00000 0.01804 0.01806 2.51352 D68 -0.06518 0.00049 0.00000 0.03956 0.03952 -0.02566 D69 2.09468 0.00059 0.00000 0.04544 0.04533 2.14002 D70 -2.17463 0.00048 0.00000 0.04819 0.04811 -2.12653 D71 -2.22113 -0.00006 0.00000 0.02766 0.02772 -2.19340 D72 -0.06126 0.00004 0.00000 0.03354 0.03353 -0.02773 D73 1.95261 -0.00007 0.00000 0.03629 0.03630 1.98891 D74 2.04031 0.00001 0.00000 0.02972 0.02979 2.07010 D75 -2.08301 0.00011 0.00000 0.03561 0.03560 -2.04741 D76 -0.06914 0.00000 0.00000 0.03836 0.03837 -0.03077 D77 0.10054 -0.00001 0.00000 0.08344 0.08368 0.18422 D78 -1.99120 0.00006 0.00000 0.08840 0.08864 -1.90256 D79 2.17171 0.00103 0.00000 0.08899 0.08891 2.26062 D80 -0.11751 0.00055 0.00000 -0.06976 -0.06991 -0.18742 D81 1.98329 -0.00118 0.00000 -0.08158 -0.08176 1.90153 D82 -2.18989 -0.00017 0.00000 -0.07509 -0.07495 -2.26484 Item Value Threshold Converged? Maximum Force 0.006479 0.000450 NO RMS Force 0.000804 0.000300 NO Maximum Displacement 0.164956 0.001800 NO RMS Displacement 0.032389 0.001200 NO Predicted change in Energy=-8.968270D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.767049 0.701121 1.528249 2 6 0 -1.108955 1.369901 0.367946 3 6 0 -1.086884 -1.362327 0.345129 4 6 0 -0.761617 -0.710307 1.521812 5 1 0 -0.296125 1.238872 2.347672 6 1 0 -0.285882 -1.252965 2.334764 7 6 0 0.717054 0.684039 -0.907377 8 1 0 0.360722 1.335295 -1.692699 9 6 0 0.707426 -0.698811 -0.888849 10 1 0 0.382528 -1.355079 -1.685027 11 1 0 -0.954906 -2.441796 0.287025 12 1 0 -0.969493 2.448717 0.319614 13 6 0 -2.116959 -0.773432 -0.597582 14 1 0 -1.970494 -1.166558 -1.612660 15 1 0 -3.106438 -1.134452 -0.285365 16 6 0 -2.115622 0.784240 -0.599516 17 1 0 -1.940462 1.175895 -1.610630 18 1 0 -3.114221 1.146776 -0.318603 19 8 0 1.789365 -1.147953 -0.134782 20 8 0 1.794826 1.146569 -0.163902 21 6 0 2.560235 0.001947 0.191550 22 1 0 3.507304 -0.005268 -0.374956 23 1 0 2.760836 0.016176 1.267543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382198 0.000000 3 C 2.399976 2.732413 0.000000 4 C 1.411452 2.404021 1.384021 0.000000 5 H 1.087382 2.144103 3.376643 2.167493 0.000000 6 H 2.168050 3.380126 2.147606 1.087057 2.491891 7 C 2.852214 2.330486 3.001763 3.167275 3.453942 8 H 3.471102 2.531286 3.677700 3.972055 4.094551 9 C 3.158520 3.026276 2.276511 2.823032 3.903434 10 H 3.984297 3.723538 2.506144 3.465345 4.842707 11 H 3.384354 3.815667 1.089057 2.135442 4.269376 12 H 2.134450 1.088866 3.812937 3.386432 2.455641 13 C 2.918170 2.557771 1.515440 2.516499 4.004912 14 H 3.847312 3.331467 2.156856 3.390348 4.926848 15 H 3.482997 3.269333 2.127921 2.990648 4.523650 16 C 2.520505 1.514054 2.560939 2.926950 3.493305 17 H 3.384504 2.154949 3.316046 3.841825 4.286719 18 H 3.019717 2.131250 3.293363 3.517191 3.880615 19 O 3.566510 3.872026 2.923880 3.073003 4.026013 20 O 3.102418 2.960521 3.854597 3.581204 3.269343 21 C 3.653276 3.919869 3.896961 3.648507 3.786508 22 H 4.731941 4.873688 4.844243 4.724245 4.840110 23 H 3.603205 4.197276 4.189996 3.605566 3.465066 6 7 8 9 10 6 H 0.000000 7 C 3.907601 0.000000 8 H 4.830906 1.080666 0.000000 9 C 3.418396 1.383008 2.214490 0.000000 10 H 4.076263 2.207861 2.690473 1.081733 0.000000 11 H 2.460517 3.740707 4.462802 2.680303 2.618907 12 H 4.269731 2.732039 2.656800 3.765551 4.507262 13 C 3.490193 3.201847 3.432917 2.840345 2.787165 14 H 4.292731 3.338420 3.420562 2.813173 2.361671 15 H 3.851579 4.279358 4.483463 3.885812 3.765715 16 C 4.013497 2.851118 2.762425 3.201992 3.463491 17 H 4.919667 2.792647 2.308158 3.323672 3.436225 18 H 4.560550 3.903774 3.741512 4.282098 4.511502 19 O 3.227435 2.258970 3.261080 1.393175 2.103651 20 O 4.041094 1.388625 2.104636 2.261285 3.250638 21 C 3.777374 2.251711 3.188427 2.256374 3.178910 22 H 4.825722 2.923031 3.665315 2.929915 3.647259 23 H 3.468742 3.058326 4.032822 3.062307 4.031669 11 12 13 14 15 11 H 0.000000 12 H 4.890643 0.000000 13 C 2.217281 3.541210 0.000000 14 H 2.503288 4.219703 1.098355 0.000000 15 H 2.581834 4.215642 1.098582 1.747315 0.000000 16 C 3.541260 2.220111 1.557674 2.202984 2.182152 17 H 4.202392 2.507727 2.203926 2.342646 2.907496 18 H 4.231699 2.588867 2.181641 2.886903 2.281484 19 O 3.063163 4.555635 3.951432 4.039926 4.898136 20 O 4.543206 3.093677 4.379103 4.650493 5.407420 21 C 4.282197 4.296750 4.806255 5.014786 5.799141 22 H 5.127007 5.152299 5.680842 5.734699 6.710042 23 H 4.561773 4.553151 5.281577 5.663913 6.177408 16 17 18 19 20 16 C 0.000000 17 H 1.098374 0.000000 18 H 1.098883 1.745822 0.000000 19 O 4.381583 4.635731 5.417077 0.000000 20 O 3.951284 4.005778 4.911484 2.294713 0.000000 21 C 4.806392 4.988213 5.811226 1.422323 1.422096 22 H 5.682521 5.709657 6.721233 2.077192 2.074573 23 H 5.277848 5.633030 6.189541 2.065301 2.063976 21 22 23 21 C 0.000000 22 H 1.103594 0.000000 23 H 1.094625 1.804293 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.810930 -0.689745 1.476814 2 6 0 1.114429 -1.365052 0.309629 3 6 0 1.083607 1.366904 0.270279 4 6 0 0.801160 0.721591 1.461626 5 1 0 0.370218 -1.223482 2.315442 6 1 0 0.352262 1.268183 2.287108 7 6 0 -0.756615 -0.692337 -0.906024 8 1 0 -0.425775 -1.347668 -1.699072 9 6 0 -0.750388 0.690625 -0.896604 10 1 0 -0.455154 1.342631 -1.707696 11 1 0 0.946547 2.445616 0.209941 12 1 0 0.976527 -2.444529 0.272991 13 6 0 2.082156 0.774736 -0.703782 14 1 0 1.899503 1.160927 -1.715651 15 1 0 3.080789 1.140426 -0.428306 16 6 0 2.085299 -0.782914 -0.695799 17 1 0 1.876396 -1.181536 -1.697740 18 1 0 3.094075 -1.140940 -0.447339 19 8 0 -1.806889 1.141688 -0.108389 20 8 0 -1.806658 -1.152980 -0.122763 21 6 0 -2.562645 -0.008164 0.251718 22 1 0 -3.528768 -0.007148 -0.281691 23 1 0 -2.725847 -0.016011 1.334080 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9445154 0.9998560 0.9294285 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.9548710846 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= 189 RedAO= T EigKep= 1.10D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Uni 3\Comp\Exercise 2\Method 3 Product\endo\B3ELY_ENDO_TS_afteropt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 -0.008194 0.000479 0.002207 Ang= -0.97 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. Keep R1 ints in memory in canonical form, NReq=164758057. 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) = -500.490458236 A.U. after 12 cycles NFock= 12 Conv=0.85D-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 -0.000112883 0.000122200 0.000023746 2 6 0.000372453 -0.000088441 -0.000174391 3 6 -0.000558980 -0.000222897 0.000527396 4 6 0.000075065 0.000122712 -0.000230403 5 1 -0.000020583 -0.000012042 0.000006232 6 1 0.000004598 -0.000004299 -0.000005931 7 6 -0.000677197 -0.000239560 0.000530227 8 1 0.000512639 0.000017277 -0.000166041 9 6 0.000678731 0.000031454 -0.000811423 10 1 -0.000394084 0.000095958 0.000106687 11 1 0.000272682 0.000041284 -0.000042228 12 1 -0.000146332 0.000005182 -0.000058232 13 6 0.000257875 -0.000012482 -0.000298385 14 1 0.000031528 -0.000032082 0.000025619 15 1 -0.000030371 0.000081373 0.000007327 16 6 -0.000134852 -0.000079952 0.000097631 17 1 -0.000090282 0.000019575 -0.000020870 18 1 0.000019410 -0.000046958 0.000123485 19 8 0.000107789 0.000714487 0.000338250 20 8 -0.000060332 0.000212598 0.000268976 21 6 -0.000114511 -0.000531936 -0.000083254 22 1 -0.000168963 -0.000140285 -0.000152562 23 1 0.000176600 -0.000053167 -0.000011856 ------------------------------------------------------------------- Cartesian Forces: Max 0.000811423 RMS 0.000263742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000637346 RMS 0.000094875 Search for a saddle point. Step number 19 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 4 5 7 8 11 12 13 14 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03881 0.00064 0.00073 0.00369 0.00527 Eigenvalues --- 0.01342 0.01439 0.01492 0.01619 0.02286 Eigenvalues --- 0.02398 0.02545 0.02881 0.03171 0.03534 Eigenvalues --- 0.03589 0.04080 0.04361 0.04689 0.05163 Eigenvalues --- 0.05195 0.05475 0.06812 0.07188 0.07472 Eigenvalues --- 0.07505 0.07968 0.08522 0.09076 0.09595 Eigenvalues --- 0.10250 0.10341 0.10659 0.11542 0.11807 Eigenvalues --- 0.11871 0.12724 0.14571 0.18692 0.18983 Eigenvalues --- 0.24965 0.25531 0.25893 0.26314 0.28655 Eigenvalues --- 0.29652 0.29907 0.30417 0.31512 0.31913 Eigenvalues --- 0.32067 0.32786 0.34021 0.35269 0.35274 Eigenvalues --- 0.35974 0.36068 0.38208 0.38794 0.39473 Eigenvalues --- 0.41555 0.41677 0.43862 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D58 D67 1 0.56809 0.56279 -0.17229 0.16938 0.15234 D63 R13 D54 D33 D3 1 -0.14825 -0.12134 -0.11870 0.11675 -0.11559 RFO step: Lambda0=1.328708803D-07 Lambda=-2.94377342D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04529662 RMS(Int)= 0.00253875 Iteration 2 RMS(Cart)= 0.00314004 RMS(Int)= 0.00072183 Iteration 3 RMS(Cart)= 0.00000547 RMS(Int)= 0.00072181 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00072181 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61198 -0.00009 0.00000 0.00021 0.00008 2.61206 R2 2.66726 -0.00003 0.00000 0.00007 -0.00019 2.66707 R3 2.05485 -0.00001 0.00000 -0.00075 -0.00075 2.05411 R4 4.40398 -0.00002 0.00000 -0.06073 -0.06081 4.34317 R5 2.05766 -0.00001 0.00000 0.00018 0.00018 2.05783 R6 2.86115 0.00004 0.00000 0.00070 0.00090 2.86205 R7 2.61542 -0.00012 0.00000 -0.00346 -0.00357 2.61185 R8 4.30198 0.00009 0.00000 0.04465 0.04458 4.34656 R9 2.05802 -0.00001 0.00000 -0.00033 -0.00033 2.05769 R10 2.86377 -0.00002 0.00000 -0.00196 -0.00175 2.86201 R11 2.05424 0.00000 0.00000 -0.00002 -0.00002 2.05422 R12 2.04216 -0.00004 0.00000 0.00161 0.00161 2.04377 R13 2.61351 -0.00019 0.00000 -0.00036 -0.00044 2.61306 R14 2.62412 0.00020 0.00000 0.00795 0.00800 2.63212 R15 2.04418 -0.00002 0.00000 -0.00062 -0.00062 2.04356 R16 2.63272 -0.00009 0.00000 0.00022 0.00029 2.63301 R17 2.07559 -0.00001 0.00000 -0.00014 -0.00014 2.07545 R18 2.07602 0.00000 0.00000 0.00024 0.00024 2.07626 R19 2.94358 -0.00005 0.00000 0.00051 0.00103 2.94461 R20 2.07563 0.00001 0.00000 0.00002 0.00002 2.07565 R21 2.07659 0.00000 0.00000 -0.00031 -0.00031 2.07628 R22 2.68780 -0.00064 0.00000 -0.00297 -0.00312 2.68468 R23 2.68737 0.00021 0.00000 -0.00512 -0.00526 2.68211 R24 2.08549 -0.00007 0.00000 0.00296 0.00296 2.08845 R25 2.06854 0.00002 0.00000 -0.00284 -0.00284 2.06570 A1 2.07255 -0.00001 0.00000 -0.00395 -0.00383 2.06873 A2 2.09491 0.00001 0.00000 0.00167 0.00159 2.09650 A3 2.09013 0.00000 0.00000 -0.00013 -0.00024 2.08989 A4 1.69428 -0.00001 0.00000 0.00234 0.00254 1.69682 A5 2.07712 0.00001 0.00000 -0.00081 -0.00101 2.07611 A6 2.11030 -0.00003 0.00000 -0.00280 -0.00298 2.10733 A7 1.73852 0.00004 0.00000 -0.00106 -0.00096 1.73756 A8 1.62827 0.00005 0.00000 0.01661 0.01632 1.64459 A9 2.02644 -0.00001 0.00000 -0.00344 -0.00323 2.02321 A10 1.70954 -0.00004 0.00000 -0.01180 -0.01155 1.69799 A11 2.07583 0.00001 0.00000 0.00163 0.00134 2.07717 A12 2.10082 0.00001 0.00000 0.00546 0.00521 2.10604 A13 1.73601 -0.00004 0.00000 -0.00117 -0.00107 1.73493 A14 1.65619 -0.00005 0.00000 -0.01206 -0.01235 1.64384 A15 2.02012 0.00003 0.00000 0.00400 0.00417 2.02429 A16 2.06470 0.00004 0.00000 0.00441 0.00457 2.06927 A17 2.09147 -0.00002 0.00000 -0.00130 -0.00141 2.09006 A18 2.09843 -0.00002 0.00000 -0.00156 -0.00164 2.09678 A19 1.53275 0.00009 0.00000 0.01509 0.01510 1.54785 A20 1.85613 0.00000 0.00000 0.01260 0.01254 1.86868 A21 1.78965 0.00010 0.00000 -0.00697 -0.00600 1.78365 A22 2.22688 -0.00004 0.00000 -0.00783 -0.00783 2.21904 A23 2.03115 -0.00005 0.00000 0.00411 0.00468 2.03583 A24 1.90845 0.00000 0.00000 -0.00748 -0.00865 1.89980 A25 1.87987 0.00003 0.00000 -0.01120 -0.01126 1.86861 A26 1.55620 -0.00010 0.00000 -0.00826 -0.00820 1.54800 A27 1.79748 -0.00004 0.00000 -0.01888 -0.01812 1.77937 A28 2.21285 0.00005 0.00000 0.00824 0.00821 2.22106 A29 1.90096 -0.00007 0.00000 0.00095 -0.00050 1.90045 A30 2.02199 0.00008 0.00000 0.01272 0.01313 2.03512 A31 1.92322 0.00002 0.00000 -0.00122 -0.00120 1.92203 A32 1.88359 -0.00001 0.00000 0.00284 0.00288 1.88647 A33 1.97011 0.00000 0.00000 -0.00110 -0.00120 1.96891 A34 1.83914 0.00001 0.00000 -0.00096 -0.00097 1.83817 A35 1.93549 0.00003 0.00000 0.00062 0.00066 1.93615 A36 1.90684 -0.00005 0.00000 -0.00009 -0.00008 1.90675 A37 1.96773 0.00000 0.00000 0.00111 0.00101 1.96874 A38 1.92225 0.00001 0.00000 -0.00016 -0.00012 1.92213 A39 1.88940 -0.00001 0.00000 -0.00316 -0.00314 1.88626 A40 1.93677 -0.00002 0.00000 0.00033 0.00037 1.93714 A41 1.90584 0.00000 0.00000 0.00026 0.00028 1.90612 A42 1.83652 0.00001 0.00000 0.00156 0.00154 1.83806 A43 1.85922 0.00023 0.00000 -0.01364 -0.01841 1.84082 A44 1.85821 -0.00017 0.00000 -0.01163 -0.01654 1.84167 A45 1.87724 0.00000 0.00000 -0.00462 -0.00864 1.86859 A46 1.91989 -0.00021 0.00000 -0.00180 -0.00082 1.91907 A47 1.91279 0.00003 0.00000 -0.00131 -0.00031 1.91248 A48 1.91649 0.00007 0.00000 0.00214 0.00307 1.91955 A49 1.91120 0.00008 0.00000 0.00039 0.00143 1.91263 A50 1.92560 0.00002 0.00000 0.00496 0.00489 1.93049 D1 -1.14542 0.00001 0.00000 -0.00638 -0.00612 -1.15154 D2 -2.98046 -0.00003 0.00000 -0.00634 -0.00625 -2.98671 D3 0.56763 0.00005 0.00000 0.01415 0.01415 0.58178 D4 1.75451 -0.00001 0.00000 -0.01756 -0.01738 1.73713 D5 -0.08053 -0.00005 0.00000 -0.01751 -0.01751 -0.09804 D6 -2.81563 0.00003 0.00000 0.00298 0.00289 -2.81274 D7 0.01148 -0.00005 0.00000 -0.01604 -0.01603 -0.00455 D8 2.89918 -0.00004 0.00000 -0.00952 -0.00959 2.88959 D9 -2.88912 -0.00004 0.00000 -0.00515 -0.00508 -2.89419 D10 -0.00142 -0.00003 0.00000 0.00137 0.00136 -0.00006 D11 -3.05416 0.00006 0.00000 0.02164 0.02183 -3.03233 D12 0.98308 0.00007 0.00000 0.02237 0.02220 1.00528 D13 -1.01997 0.00004 0.00000 0.02884 0.02965 -0.99032 D14 -0.94042 0.00008 0.00000 0.02117 0.02122 -0.91920 D15 3.09682 0.00009 0.00000 0.02190 0.02160 3.11842 D16 1.09377 0.00006 0.00000 0.02837 0.02904 1.12281 D17 1.10475 0.00009 0.00000 0.02113 0.02140 1.12615 D18 -1.14119 0.00010 0.00000 0.02187 0.02177 -1.11942 D19 3.13894 0.00007 0.00000 0.02834 0.02922 -3.11502 D20 -0.52855 -0.00006 0.00000 -0.01610 -0.01607 -0.54462 D21 -2.70220 -0.00005 0.00000 -0.01722 -0.01720 -2.71940 D22 1.58173 -0.00007 0.00000 -0.01724 -0.01723 1.56449 D23 1.22145 -0.00005 0.00000 -0.00353 -0.00350 1.21795 D24 -0.95220 -0.00004 0.00000 -0.00465 -0.00463 -0.95683 D25 -2.95146 -0.00006 0.00000 -0.00467 -0.00466 -2.95612 D26 3.00833 0.00001 0.00000 0.00325 0.00325 3.01158 D27 0.83468 0.00002 0.00000 0.00213 0.00212 0.83680 D28 -1.16458 0.00001 0.00000 0.00211 0.00209 -1.16249 D29 1.15589 -0.00001 0.00000 -0.00178 -0.00206 1.15383 D30 -1.73076 -0.00002 0.00000 -0.00837 -0.00857 -1.73933 D31 2.99691 -0.00008 0.00000 -0.00991 -0.01000 2.98691 D32 0.11026 -0.00009 0.00000 -0.01650 -0.01650 0.09376 D33 -0.59756 0.00006 0.00000 0.01848 0.01851 -0.57904 D34 2.79898 0.00005 0.00000 0.01190 0.01201 2.81099 D35 -1.00803 0.00011 0.00000 0.01964 0.01967 -0.98836 D36 3.03047 0.00008 0.00000 0.01669 0.01658 3.04705 D37 0.99942 0.00002 0.00000 0.00750 0.00667 1.00609 D38 -3.12399 0.00011 0.00000 0.02154 0.02172 -3.10226 D39 0.91451 0.00009 0.00000 0.01860 0.01864 0.93315 D40 -1.11654 0.00003 0.00000 0.00940 0.00872 -1.10782 D41 1.11464 0.00010 0.00000 0.02043 0.02043 1.13507 D42 -1.13005 0.00007 0.00000 0.01748 0.01735 -1.11270 D43 3.12209 0.00001 0.00000 0.00828 0.00743 3.12952 D44 2.75012 -0.00004 0.00000 -0.02146 -0.02149 2.72863 D45 -1.53339 -0.00002 0.00000 -0.02166 -0.02168 -1.55507 D46 0.57566 -0.00009 0.00000 -0.02052 -0.02057 0.55509 D47 0.96669 0.00003 0.00000 -0.00127 -0.00130 0.96539 D48 2.96636 0.00005 0.00000 -0.00147 -0.00149 2.96488 D49 -1.20778 -0.00002 0.00000 -0.00033 -0.00037 -1.20815 D50 -0.83057 0.00009 0.00000 0.00546 0.00548 -0.82509 D51 1.16910 0.00012 0.00000 0.00526 0.00529 1.17439 D52 -3.00503 0.00005 0.00000 0.00640 0.00640 -2.99863 D53 0.01155 -0.00009 0.00000 -0.02090 -0.02090 -0.00935 D54 1.80378 -0.00017 0.00000 -0.03730 -0.03739 1.76639 D55 -1.92626 -0.00003 0.00000 0.00602 0.00563 -1.92063 D56 -1.73597 -0.00019 0.00000 -0.04814 -0.04802 -1.78399 D57 0.05626 -0.00027 0.00000 -0.06455 -0.06451 -0.00825 D58 2.60941 -0.00014 0.00000 -0.02123 -0.02149 2.58792 D59 1.93224 0.00002 0.00000 -0.02613 -0.02566 1.90658 D60 -2.55872 -0.00006 0.00000 -0.04253 -0.04215 -2.60087 D61 -0.00557 0.00008 0.00000 0.00078 0.00088 -0.00470 D62 2.08482 0.00000 0.00000 0.10871 0.10806 2.19288 D63 -2.56072 0.00015 0.00000 0.12348 0.12348 -2.43724 D64 0.12021 -0.00004 0.00000 0.10068 0.10007 0.22028 D65 -2.10362 -0.00013 0.00000 -0.08044 -0.07978 -2.18340 D66 -0.11143 -0.00013 0.00000 -0.10178 -0.10118 -0.21260 D67 2.51352 -0.00002 0.00000 -0.06490 -0.06456 2.44896 D68 -0.02566 0.00008 0.00000 0.01775 0.01774 -0.00792 D69 2.14002 0.00008 0.00000 0.01862 0.01862 2.15863 D70 -2.12653 0.00008 0.00000 0.02085 0.02086 -2.10567 D71 -2.19340 0.00004 0.00000 0.01971 0.01970 -2.17371 D72 -0.02773 0.00004 0.00000 0.02058 0.02058 -0.00715 D73 1.98891 0.00004 0.00000 0.02281 0.02282 2.01173 D74 2.07010 0.00003 0.00000 0.02057 0.02055 2.09065 D75 -2.04741 0.00003 0.00000 0.02144 0.02142 -2.02599 D76 -0.03077 0.00004 0.00000 0.02367 0.02367 -0.00710 D77 0.18422 0.00012 0.00000 0.16340 0.16323 0.34745 D78 -1.90256 0.00015 0.00000 0.16460 0.16514 -1.73743 D79 2.26062 0.00024 0.00000 0.16044 0.15978 2.42040 D80 -0.18742 -0.00004 0.00000 -0.16306 -0.16300 -0.35042 D81 1.90153 -0.00025 0.00000 -0.16676 -0.16738 1.73415 D82 -2.26484 -0.00012 0.00000 -0.15902 -0.15843 -2.42327 Item Value Threshold Converged? Maximum Force 0.000637 0.000450 NO RMS Force 0.000095 0.000300 YES Maximum Displacement 0.306763 0.001800 NO RMS Displacement 0.045533 0.001200 NO Predicted change in Energy=-1.839023D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.795947 0.707022 1.531479 2 6 0 -1.113746 1.366344 0.358922 3 6 0 -1.109072 -1.365963 0.360123 4 6 0 -0.790843 -0.704323 1.531125 5 1 0 -0.333304 1.247735 2.353144 6 1 0 -0.324272 -1.242279 2.352457 7 6 0 0.718765 0.695763 -0.855339 8 1 0 0.400685 1.354320 -1.652086 9 6 0 0.716102 -0.686981 -0.863885 10 1 0 0.389441 -1.336096 -1.664745 11 1 0 -0.967382 -2.444309 0.307571 12 1 0 -0.979203 2.445758 0.307997 13 6 0 -2.115623 -0.781001 -0.608599 14 1 0 -1.942577 -1.176994 -1.618286 15 1 0 -3.113442 -1.141181 -0.322601 16 6 0 -2.113954 0.777209 -0.613862 17 1 0 -1.932888 1.167044 -1.624649 18 1 0 -3.113222 1.140777 -0.337334 19 8 0 1.774463 -1.144908 -0.081878 20 8 0 1.775042 1.138874 -0.062887 21 6 0 2.584869 -0.004345 0.164431 22 1 0 3.448130 0.001088 -0.525594 23 1 0 2.923168 -0.012954 1.203853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382242 0.000000 3 C 2.401538 2.732311 0.000000 4 C 1.411354 2.401247 1.382129 0.000000 5 H 1.086988 2.144779 3.377182 2.166931 0.000000 6 H 2.167085 3.376739 2.144902 1.087047 2.490030 7 C 2.826903 2.298306 3.011487 3.151884 3.421386 8 H 3.462082 2.517499 3.705171 3.973737 4.073324 9 C 3.157103 3.009941 2.300102 2.829709 3.897903 10 H 3.974333 3.695671 2.519231 3.464937 4.831353 11 H 3.385000 3.813809 1.088884 2.134432 4.268209 12 H 2.133939 1.088958 3.814289 3.384455 2.456638 13 C 2.921591 2.559482 1.514513 2.517805 4.008036 14 H 3.845165 3.326391 2.155120 3.386546 4.923548 15 H 3.496319 3.278863 2.129351 3.003599 4.538248 16 C 2.518840 1.514531 2.559613 2.923444 3.492167 17 H 3.386060 2.155289 3.321764 3.842550 4.288125 18 H 3.008383 2.129215 3.284327 3.505564 3.870150 19 O 3.555218 3.852589 2.925578 3.062138 4.012075 20 O 3.055893 2.928270 3.843340 3.538647 3.208454 21 C 3.715479 3.949225 3.941764 3.708539 3.856670 22 H 4.768866 4.843244 4.839568 4.764095 4.913298 23 H 3.802305 4.348913 4.336067 3.791963 3.676250 6 7 8 9 10 6 H 0.000000 7 C 3.890231 0.000000 8 H 4.827449 1.081517 0.000000 9 C 3.425725 1.382773 2.210806 0.000000 10 H 4.081189 2.211797 2.690470 1.081404 0.000000 11 H 2.457647 3.749067 4.487922 2.700856 2.638017 12 H 4.267361 2.701653 2.633866 3.749856 4.479656 13 C 3.491357 3.205538 3.461253 2.844763 2.774693 14 H 4.288353 3.342461 3.449575 2.806743 2.337900 15 H 3.865957 4.282988 4.510449 3.894187 3.756265 16 C 4.010030 2.844160 2.781075 3.196182 3.440552 17 H 4.920352 2.800930 2.341236 3.321644 3.414752 18 H 4.548865 3.892363 3.757887 4.275707 4.490609 19 O 3.215612 2.258497 3.255605 1.393327 2.111943 20 O 3.988847 1.392856 2.112068 2.257588 3.257502 21 C 3.844873 2.238845 3.149027 2.239580 3.152673 22 H 4.905116 2.835620 3.519538 2.837580 3.527224 23 H 3.657376 3.098700 4.048302 3.098547 4.049609 11 12 13 14 15 11 H 0.000000 12 H 4.890082 0.000000 13 C 2.219103 3.541691 0.000000 14 H 2.503202 4.214616 1.098282 0.000000 15 H 2.588596 4.221228 1.098711 1.746714 0.000000 16 C 3.541446 2.218455 1.558220 2.203893 2.182666 17 H 4.208034 2.505942 2.204684 2.344067 2.901197 18 H 4.227691 2.583306 2.182205 2.895394 2.282006 19 O 3.059056 4.541758 3.942415 4.022184 4.893830 20 O 4.527398 3.071053 4.372757 4.647924 5.400313 21 C 4.311891 4.327382 4.826531 5.005092 5.830982 22 H 5.115748 5.125677 5.619067 5.625085 6.663349 23 H 4.674525 4.698545 5.409649 5.744121 6.328003 16 17 18 19 20 16 C 0.000000 17 H 1.098384 0.000000 18 H 1.098720 1.746728 0.000000 19 O 4.370049 4.633543 5.401766 0.000000 20 O 3.944448 4.023511 4.895963 2.283862 0.000000 21 C 4.826542 4.998309 5.833637 1.420672 1.419311 22 H 5.616666 5.614511 6.662258 2.076380 2.075543 23 H 5.413044 5.742308 6.335958 2.062510 2.061439 21 22 23 21 C 0.000000 22 H 1.105162 0.000000 23 H 1.093123 1.807420 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.820421 -0.717375 1.460446 2 6 0 1.107723 -1.367539 0.274977 3 6 0 1.100164 1.364675 0.296748 4 6 0 0.813803 0.693925 1.470789 5 1 0 0.380304 -1.264782 2.290016 6 1 0 0.368598 1.225154 2.308202 7 6 0 -0.757055 -0.690248 -0.885233 8 1 0 -0.459508 -1.342446 -1.695038 9 6 0 -0.756096 0.692524 -0.883499 10 1 0 -0.451478 1.348003 -1.687856 11 1 0 0.955979 2.443203 0.256041 12 1 0 0.973029 -2.446713 0.219560 13 6 0 2.081301 0.788224 -0.702664 14 1 0 1.881121 1.191510 -1.704418 15 1 0 3.085966 1.147526 -0.440526 16 6 0 2.081156 -0.769904 -0.719541 17 1 0 1.873770 -1.152425 -1.728063 18 1 0 3.087793 -1.134258 -0.472325 19 8 0 -1.793839 1.143270 -0.070310 20 8 0 -1.791475 -1.140589 -0.068400 21 6 0 -2.596211 -0.000121 0.188851 22 1 0 -3.477458 -0.001506 -0.478071 23 1 0 -2.906840 0.000313 1.236910 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9575445 0.9993368 0.9273459 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.3840233957 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= 189 RedAO= T EigKep= 1.08D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Uni 3\Comp\Exercise 2\Method 3 Product\endo\B3ELY_ENDO_TS_afteropt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 -0.006059 -0.000337 0.000856 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. Keep R1 ints in memory in canonical form, NReq=164758057. 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) = -500.490557022 A.U. after 12 cycles NFock= 12 Conv=0.69D-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 0.000214324 -0.000249832 0.000352384 2 6 -0.000109253 0.000386544 -0.000277035 3 6 -0.000024216 -0.000176665 -0.000451867 4 6 0.000002293 0.000123136 0.000457832 5 1 -0.000030057 0.000013963 0.000030162 6 1 0.000000802 0.000009055 0.000003216 7 6 -0.000647405 0.000675500 -0.000398339 8 1 -0.000142155 0.000166077 0.000083589 9 6 -0.000116714 -0.000852658 0.000117395 10 1 0.000019785 -0.000070480 -0.000042583 11 1 -0.000060117 -0.000023397 0.000009940 12 1 0.000000889 0.000011056 -0.000058014 13 6 0.000052991 0.000206780 -0.000179083 14 1 -0.000057170 0.000027630 -0.000017890 15 1 -0.000018561 0.000090967 0.000065789 16 6 -0.000039824 -0.000253598 0.000006054 17 1 -0.000012439 -0.000066508 0.000006621 18 1 0.000002411 -0.000054103 0.000017233 19 8 0.000812289 -0.000058254 -0.000088361 20 8 0.000715633 0.000593471 -0.000117905 21 6 -0.000129811 -0.000434356 0.000384814 22 1 -0.000275829 -0.000054879 -0.000008063 23 1 -0.000157863 -0.000009448 0.000104113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000852658 RMS 0.000268606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000857984 RMS 0.000135053 Search for a saddle point. Step number 20 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 6 7 8 10 11 12 13 14 17 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03874 0.00065 0.00160 0.00369 0.00530 Eigenvalues --- 0.01342 0.01437 0.01491 0.01619 0.02288 Eigenvalues --- 0.02393 0.02545 0.02880 0.03170 0.03523 Eigenvalues --- 0.03585 0.04080 0.04361 0.04691 0.05162 Eigenvalues --- 0.05195 0.05474 0.06776 0.07188 0.07471 Eigenvalues --- 0.07505 0.07969 0.08522 0.09075 0.09589 Eigenvalues --- 0.10257 0.10359 0.10662 0.11564 0.11808 Eigenvalues --- 0.11870 0.12681 0.14568 0.18679 0.18968 Eigenvalues --- 0.24712 0.25512 0.25886 0.26074 0.28649 Eigenvalues --- 0.29203 0.29885 0.30415 0.31510 0.31914 Eigenvalues --- 0.32004 0.32794 0.34025 0.35269 0.35272 Eigenvalues --- 0.35973 0.36069 0.38077 0.38792 0.39382 Eigenvalues --- 0.41548 0.41605 0.43865 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D58 D67 1 0.56813 0.56307 -0.17272 0.16791 0.15374 D63 R13 D54 D33 D3 1 -0.15143 -0.12088 -0.11900 0.11723 -0.11529 RFO step: Lambda0=8.524938033D-07 Lambda=-8.80770143D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01998090 RMS(Int)= 0.00048497 Iteration 2 RMS(Cart)= 0.00059591 RMS(Int)= 0.00014451 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00014451 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61206 0.00048 0.00000 0.00102 0.00100 2.61306 R2 2.66707 0.00002 0.00000 0.00018 0.00014 2.66722 R3 2.05411 0.00002 0.00000 0.00024 0.00024 2.05434 R4 4.34317 -0.00004 0.00000 0.00917 0.00915 4.35232 R5 2.05783 0.00001 0.00000 -0.00008 -0.00008 2.05776 R6 2.86205 0.00012 0.00000 0.00014 0.00018 2.86223 R7 2.61185 0.00047 0.00000 0.00139 0.00137 2.61322 R8 4.34656 0.00003 0.00000 -0.00061 -0.00062 4.34594 R9 2.05769 0.00001 0.00000 0.00008 0.00008 2.05777 R10 2.86201 0.00014 0.00000 0.00025 0.00028 2.86229 R11 2.05422 0.00000 0.00000 0.00010 0.00010 2.05432 R12 2.04377 0.00008 0.00000 -0.00034 -0.00034 2.04343 R13 2.61306 0.00086 0.00000 0.00102 0.00099 2.61405 R14 2.63212 0.00056 0.00000 -0.00069 -0.00070 2.63141 R15 2.04356 0.00007 0.00000 -0.00006 -0.00006 2.04350 R16 2.63301 0.00037 0.00000 -0.00149 -0.00146 2.63155 R17 2.07545 0.00000 0.00000 0.00007 0.00007 2.07552 R18 2.07626 0.00000 0.00000 0.00002 0.00002 2.07628 R19 2.94461 -0.00016 0.00000 -0.00117 -0.00108 2.94353 R20 2.07565 -0.00003 0.00000 -0.00012 -0.00012 2.07553 R21 2.07628 -0.00002 0.00000 0.00002 0.00002 2.07630 R22 2.68468 -0.00021 0.00000 -0.00013 -0.00014 2.68454 R23 2.68211 0.00037 0.00000 0.00307 0.00304 2.68515 R24 2.08845 -0.00021 0.00000 -0.00163 -0.00163 2.08682 R25 2.06570 0.00005 0.00000 0.00130 0.00130 2.06701 A1 2.06873 -0.00001 0.00000 0.00033 0.00035 2.06908 A2 2.09650 0.00001 0.00000 0.00015 0.00014 2.09664 A3 2.08989 0.00001 0.00000 0.00042 0.00041 2.09029 A4 1.69682 0.00005 0.00000 0.00182 0.00185 1.69867 A5 2.07611 0.00003 0.00000 0.00094 0.00092 2.07702 A6 2.10733 -0.00009 0.00000 -0.00127 -0.00129 2.10604 A7 1.73756 -0.00002 0.00000 -0.00090 -0.00088 1.73668 A8 1.64459 -0.00004 0.00000 -0.00157 -0.00163 1.64296 A9 2.02321 0.00006 0.00000 0.00054 0.00059 2.02380 A10 1.69799 0.00006 0.00000 0.00157 0.00160 1.69959 A11 2.07717 -0.00002 0.00000 -0.00020 -0.00023 2.07694 A12 2.10604 -0.00007 0.00000 -0.00025 -0.00027 2.10577 A13 1.73493 -0.00002 0.00000 0.00078 0.00080 1.73573 A14 1.64384 0.00001 0.00000 0.00042 0.00036 1.64421 A15 2.02429 0.00006 0.00000 -0.00070 -0.00065 2.02364 A16 2.06927 -0.00001 0.00000 -0.00052 -0.00050 2.06878 A17 2.09006 0.00000 0.00000 0.00027 0.00026 2.09031 A18 2.09678 0.00001 0.00000 -0.00005 -0.00006 2.09672 A19 1.54785 -0.00006 0.00000 -0.00187 -0.00189 1.54596 A20 1.86868 0.00002 0.00000 -0.00107 -0.00108 1.86760 A21 1.78365 0.00011 0.00000 0.00299 0.00318 1.78683 A22 2.21904 0.00007 0.00000 0.00165 0.00171 2.22076 A23 2.03583 0.00005 0.00000 -0.00466 -0.00452 2.03131 A24 1.89980 -0.00015 0.00000 0.00291 0.00265 1.90245 A25 1.86861 -0.00012 0.00000 0.00051 0.00049 1.86910 A26 1.54800 0.00003 0.00000 -0.00168 -0.00169 1.54631 A27 1.77937 0.00015 0.00000 0.00718 0.00733 1.78670 A28 2.22106 -0.00004 0.00000 -0.00089 -0.00084 2.22022 A29 1.90045 0.00000 0.00000 0.00188 0.00163 1.90208 A30 2.03512 0.00001 0.00000 -0.00402 -0.00388 2.03125 A31 1.92203 0.00003 0.00000 0.00082 0.00083 1.92285 A32 1.88647 -0.00001 0.00000 -0.00061 -0.00061 1.88587 A33 1.96891 0.00006 0.00000 0.00030 0.00028 1.96919 A34 1.83817 0.00003 0.00000 0.00016 0.00016 1.83833 A35 1.93615 -0.00002 0.00000 0.00050 0.00051 1.93666 A36 1.90675 -0.00009 0.00000 -0.00124 -0.00124 1.90551 A37 1.96874 0.00012 0.00000 0.00045 0.00043 1.96917 A38 1.92213 0.00001 0.00000 0.00066 0.00067 1.92280 A39 1.88626 -0.00003 0.00000 -0.00025 -0.00024 1.88602 A40 1.93714 -0.00008 0.00000 -0.00048 -0.00047 1.93667 A41 1.90612 -0.00006 0.00000 -0.00060 -0.00060 1.90552 A42 1.83806 0.00003 0.00000 0.00018 0.00018 1.83824 A43 1.84082 -0.00002 0.00000 0.01031 0.00938 1.85020 A44 1.84167 -0.00016 0.00000 0.00926 0.00822 1.84989 A45 1.86859 0.00042 0.00000 0.00618 0.00539 1.87398 A46 1.91907 -0.00027 0.00000 -0.00170 -0.00150 1.91757 A47 1.91248 -0.00008 0.00000 -0.00025 -0.00006 1.91242 A48 1.91955 -0.00017 0.00000 -0.00223 -0.00205 1.91751 A49 1.91263 -0.00008 0.00000 -0.00051 -0.00031 1.91232 A50 1.93049 0.00019 0.00000 -0.00126 -0.00128 1.92922 D1 -1.15154 -0.00003 0.00000 -0.00010 -0.00005 -1.15159 D2 -2.98671 -0.00004 0.00000 -0.00042 -0.00040 -2.98711 D3 0.58178 -0.00006 0.00000 -0.00112 -0.00112 0.58066 D4 1.73713 0.00003 0.00000 0.00396 0.00400 1.74113 D5 -0.09804 0.00002 0.00000 0.00365 0.00365 -0.09439 D6 -2.81274 0.00000 0.00000 0.00294 0.00293 -2.80981 D7 -0.00455 0.00004 0.00000 0.00514 0.00514 0.00060 D8 2.88959 0.00005 0.00000 0.00383 0.00381 2.89340 D9 -2.89419 -0.00002 0.00000 0.00113 0.00115 -2.89305 D10 -0.00006 -0.00001 0.00000 -0.00018 -0.00018 -0.00024 D11 -3.03233 0.00000 0.00000 -0.00878 -0.00877 -3.04110 D12 1.00528 -0.00006 0.00000 -0.00961 -0.00966 0.99562 D13 -0.99032 0.00005 0.00000 -0.01375 -0.01358 -1.00390 D14 -0.91920 0.00004 0.00000 -0.00752 -0.00753 -0.92672 D15 3.11842 -0.00002 0.00000 -0.00836 -0.00842 3.11000 D16 1.12281 0.00009 0.00000 -0.01249 -0.01234 1.11047 D17 1.12615 0.00009 0.00000 -0.00748 -0.00744 1.11871 D18 -1.11942 0.00003 0.00000 -0.00831 -0.00834 -1.12776 D19 -3.11502 0.00014 0.00000 -0.01244 -0.01226 -3.12728 D20 -0.54462 0.00000 0.00000 -0.00549 -0.00548 -0.55010 D21 -2.71940 0.00001 0.00000 -0.00570 -0.00569 -2.72509 D22 1.56449 -0.00002 0.00000 -0.00613 -0.00613 1.55837 D23 1.21795 0.00002 0.00000 -0.00456 -0.00455 1.21340 D24 -0.95683 0.00003 0.00000 -0.00477 -0.00477 -0.96160 D25 -2.95612 0.00000 0.00000 -0.00520 -0.00520 -2.96132 D26 3.01158 -0.00001 0.00000 -0.00628 -0.00628 3.00530 D27 0.83680 -0.00001 0.00000 -0.00649 -0.00649 0.83031 D28 -1.16249 -0.00003 0.00000 -0.00692 -0.00692 -1.16941 D29 1.15383 0.00003 0.00000 -0.00143 -0.00148 1.15235 D30 -1.73933 0.00002 0.00000 -0.00016 -0.00019 -1.73952 D31 2.98691 0.00004 0.00000 0.00039 0.00037 2.98728 D32 0.09376 0.00003 0.00000 0.00166 0.00166 0.09542 D33 -0.57904 0.00000 0.00000 -0.00284 -0.00285 -0.58189 D34 2.81099 -0.00001 0.00000 -0.00157 -0.00156 2.80943 D35 -0.98836 -0.00007 0.00000 -0.00854 -0.00851 -0.99687 D36 3.04705 -0.00002 0.00000 -0.00707 -0.00708 3.03997 D37 1.00609 -0.00005 0.00000 -0.00316 -0.00332 1.00276 D38 -3.10226 -0.00006 0.00000 -0.00895 -0.00890 -3.11116 D39 0.93315 -0.00001 0.00000 -0.00749 -0.00748 0.92567 D40 -1.10782 -0.00004 0.00000 -0.00358 -0.00372 -1.11153 D41 1.13507 -0.00013 0.00000 -0.00846 -0.00844 1.12663 D42 -1.11270 -0.00007 0.00000 -0.00699 -0.00702 -1.11972 D43 3.12952 -0.00011 0.00000 -0.00308 -0.00326 3.12626 D44 2.72863 0.00004 0.00000 -0.00213 -0.00214 2.72649 D45 -1.55507 0.00008 0.00000 -0.00185 -0.00185 -1.55692 D46 0.55509 0.00000 0.00000 -0.00363 -0.00364 0.55145 D47 0.96539 -0.00003 0.00000 -0.00420 -0.00420 0.96119 D48 2.96488 0.00001 0.00000 -0.00391 -0.00391 2.96096 D49 -1.20815 -0.00007 0.00000 -0.00569 -0.00570 -1.21385 D50 -0.82509 -0.00002 0.00000 -0.00516 -0.00516 -0.83026 D51 1.17439 0.00002 0.00000 -0.00488 -0.00487 1.16952 D52 -2.99863 -0.00006 0.00000 -0.00666 -0.00667 -3.00530 D53 -0.00935 0.00007 0.00000 0.00994 0.00994 0.00058 D54 1.76639 -0.00001 0.00000 0.00769 0.00769 1.77408 D55 -1.92063 -0.00004 0.00000 0.00062 0.00055 -1.92008 D56 -1.78399 0.00010 0.00000 0.01256 0.01257 -1.77142 D57 -0.00825 0.00002 0.00000 0.01032 0.01032 0.00207 D58 2.58792 -0.00002 0.00000 0.00324 0.00318 2.59110 D59 1.90658 0.00014 0.00000 0.01417 0.01427 1.92084 D60 -2.60087 0.00006 0.00000 0.01192 0.01202 -2.58885 D61 -0.00470 0.00002 0.00000 0.00485 0.00488 0.00018 D62 2.19288 -0.00020 0.00000 -0.04678 -0.04689 2.14599 D63 -2.43724 -0.00019 0.00000 -0.04858 -0.04858 -2.48583 D64 0.22028 -0.00021 0.00000 -0.04807 -0.04817 0.17211 D65 -2.18340 0.00018 0.00000 0.03546 0.03558 -2.14782 D66 -0.21260 0.00012 0.00000 0.04004 0.04016 -0.17245 D67 2.44896 0.00007 0.00000 0.03467 0.03472 2.48368 D68 -0.00792 0.00002 0.00000 0.00727 0.00727 -0.00065 D69 2.15863 0.00006 0.00000 0.00811 0.00811 2.16675 D70 -2.10567 0.00002 0.00000 0.00770 0.00771 -2.09796 D71 -2.17371 -0.00005 0.00000 0.00558 0.00558 -2.16812 D72 -0.00715 -0.00001 0.00000 0.00643 0.00643 -0.00073 D73 2.01173 -0.00005 0.00000 0.00601 0.00602 2.01775 D74 2.09065 -0.00002 0.00000 0.00583 0.00583 2.09648 D75 -2.02599 0.00002 0.00000 0.00668 0.00667 -2.01931 D76 -0.00710 -0.00002 0.00000 0.00627 0.00627 -0.00083 D77 0.34745 -0.00015 0.00000 -0.07010 -0.07012 0.27733 D78 -1.73743 -0.00004 0.00000 -0.07011 -0.07000 -1.80743 D79 2.42040 -0.00004 0.00000 -0.06729 -0.06742 2.35298 D80 -0.35042 0.00017 0.00000 0.07324 0.07324 -0.27718 D81 1.73415 0.00000 0.00000 0.07360 0.07347 1.80762 D82 -2.42327 0.00007 0.00000 0.07026 0.07037 -2.35290 Item Value Threshold Converged? Maximum Force 0.000858 0.000450 NO RMS Force 0.000135 0.000300 YES Maximum Displacement 0.130670 0.001800 NO RMS Displacement 0.019962 0.001200 NO Predicted change in Energy=-4.557170D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.781084 0.704887 1.528849 2 6 0 -1.106666 1.366569 0.359137 3 6 0 -1.105081 -1.366229 0.356463 4 6 0 -0.780587 -0.706542 1.527704 5 1 0 -0.313093 1.244074 2.348650 6 1 0 -0.312032 -1.246745 2.346496 7 6 0 0.715739 0.691826 -0.877012 8 1 0 0.384919 1.346122 -1.671833 9 6 0 0.715127 -0.691472 -0.876621 10 1 0 0.385229 -1.345489 -1.672105 11 1 0 -0.967465 -2.445085 0.302689 12 1 0 -0.969631 2.445581 0.307202 13 6 0 -2.115699 -0.778265 -0.606423 14 1 0 -1.947239 -1.170383 -1.618434 15 1 0 -3.112063 -1.139758 -0.316990 16 6 0 -2.116237 0.779384 -0.605265 17 1 0 -1.947312 1.173134 -1.616570 18 1 0 -3.113098 1.139768 -0.316125 19 8 0 1.782448 -1.144665 -0.105486 20 8 0 1.783408 1.144974 -0.106460 21 6 0 2.575190 -0.000258 0.177339 22 1 0 3.476396 -0.000918 -0.460861 23 1 0 2.854021 0.000089 1.235015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382770 0.000000 3 C 2.401871 2.732800 0.000000 4 C 1.411430 2.402013 1.382855 0.000000 5 H 1.087112 2.145444 3.377831 2.167350 0.000000 6 H 2.167354 3.377936 2.145562 1.087099 2.490820 7 C 2.833516 2.303150 3.012049 3.158652 3.430506 8 H 3.466282 2.519937 3.700126 3.976037 4.081902 9 C 3.158283 3.013563 2.299772 2.831637 3.899481 10 H 3.976234 3.702291 2.517250 3.464991 4.833215 11 H 3.385340 3.814613 1.088926 2.134975 4.268964 12 H 2.134943 1.088918 3.814534 3.385445 2.458083 13 C 2.922383 2.559446 1.514661 2.518365 4.008952 14 H 3.844730 3.324677 2.155876 3.387389 4.923190 15 H 3.499042 3.280311 2.129038 3.004388 4.541203 16 C 2.518457 1.514626 2.559495 2.922583 3.491831 17 H 3.387182 2.155811 3.324241 3.844592 4.289368 18 H 3.005219 2.129128 3.280934 3.499882 3.866774 19 O 3.558594 3.856054 2.932629 3.070572 4.014991 20 O 3.073195 2.935713 3.855362 3.559870 3.229970 21 C 3.686242 3.931581 3.929677 3.685589 3.821666 22 H 4.752183 4.852512 4.849952 4.751232 4.878892 23 H 3.714440 4.280359 4.279389 3.714212 3.580264 6 7 8 9 10 6 H 0.000000 7 C 3.899407 0.000000 8 H 4.832770 1.081335 0.000000 9 C 3.428100 1.383298 2.212055 0.000000 10 H 4.079838 2.211801 2.691612 1.081372 0.000000 11 H 2.458202 3.750344 4.483406 2.701304 2.634142 12 H 4.269007 2.705271 2.638218 3.752459 4.486147 13 C 3.491764 3.201784 3.449813 2.845016 2.777060 14 H 4.289569 3.333014 3.431415 2.804966 2.339647 15 H 3.865976 4.280232 4.499342 3.893781 3.756290 16 C 4.009145 2.846331 2.777506 3.202136 3.451170 17 H 4.922991 2.805431 2.339290 3.333596 3.433263 18 H 4.542132 3.895541 3.757213 4.280526 4.500387 19 O 3.226373 2.259606 3.257384 1.392554 2.108755 20 O 4.015991 1.392484 2.108702 2.259847 3.257078 21 C 3.820343 2.246819 3.166933 2.246874 3.166389 22 H 4.877041 2.876509 3.583044 2.876513 3.581941 23 H 3.579647 3.084057 4.044507 3.084174 4.044361 11 12 13 14 15 11 H 0.000000 12 H 4.890668 0.000000 13 C 2.218832 3.541378 0.000000 14 H 2.505102 4.211768 1.098318 0.000000 15 H 2.585959 4.223065 1.098722 1.746857 0.000000 16 C 3.541364 2.218899 1.557649 2.203784 2.181256 17 H 4.211313 2.505171 2.203794 2.343518 2.897416 18 H 4.223487 2.586143 2.181268 2.896901 2.279526 19 O 3.069156 4.542479 3.947244 4.024952 4.899081 20 O 4.541280 3.072771 4.376282 4.643778 5.406474 21 C 4.306192 4.308683 4.819130 5.004634 5.821312 22 H 5.128826 5.132488 5.647741 5.667755 6.687709 23 H 4.631615 4.632664 5.356756 5.706511 6.269140 16 17 18 19 20 16 C 0.000000 17 H 1.098323 0.000000 18 H 1.098731 1.746805 0.000000 19 O 4.376242 4.643993 5.406420 0.000000 20 O 3.948379 4.024860 4.900996 2.289640 0.000000 21 C 4.819731 5.004796 5.822353 1.420598 1.420921 22 H 5.648653 5.668392 6.689062 2.074586 2.074820 23 H 5.356995 5.706169 6.269881 2.062928 2.063136 21 22 23 21 C 0.000000 22 H 1.104297 0.000000 23 H 1.093812 1.806474 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.812478 -0.705140 1.467581 2 6 0 1.103240 -1.366394 0.288490 3 6 0 1.100988 1.366405 0.286713 4 6 0 0.811644 0.706289 1.466889 5 1 0 0.369213 -1.244681 2.300782 6 1 0 0.367553 1.246138 2.299433 7 6 0 -0.755298 -0.691684 -0.892654 8 1 0 -0.448143 -1.345664 -1.697174 9 6 0 -0.754973 0.691614 -0.891853 10 1 0 -0.449041 1.345947 -1.696601 11 1 0 0.961600 2.445246 0.237394 12 1 0 0.964952 -2.445420 0.240323 13 6 0 2.082623 0.778960 -0.706011 14 1 0 1.884029 1.171348 -1.712437 15 1 0 3.087083 1.140589 -0.446252 16 6 0 2.083531 -0.778689 -0.705353 17 1 0 1.884662 -1.172169 -1.711304 18 1 0 3.088634 -1.138937 -0.446126 19 8 0 -1.798964 1.144333 -0.089148 20 8 0 -1.799460 -1.145306 -0.090804 21 6 0 -2.582690 -0.000338 0.216794 22 1 0 -3.502494 0.000314 -0.394298 23 1 0 -2.829913 -0.001068 1.282300 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9516511 0.9991732 0.9277547 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.0977277624 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= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Uni 3\Comp\Exercise 2\Method 3 Product\endo\B3ELY_ENDO_TS_afteropt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.003180 0.000241 0.000363 Ang= 0.37 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. Keep R1 ints in memory in canonical form, NReq=164758057. 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) = -500.490581875 A.U. after 12 cycles NFock= 12 Conv=0.40D-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 0.000003359 0.000002292 0.000003782 2 6 0.000020262 -0.000018128 -0.000026634 3 6 0.000008304 0.000001696 -0.000012094 4 6 0.000005681 0.000004894 0.000018227 5 1 0.000001810 0.000000029 -0.000000230 6 1 -0.000005124 -0.000001374 0.000001847 7 6 0.000105106 -0.000004096 -0.000003019 8 1 -0.000004071 0.000007446 0.000005395 9 6 0.000069561 0.000045652 -0.000036591 10 1 -0.000005335 -0.000001694 -0.000003698 11 1 -0.000005458 -0.000002462 0.000004594 12 1 0.000006863 0.000000100 -0.000008963 13 6 -0.000019969 -0.000008838 0.000011917 14 1 0.000001461 -0.000006072 -0.000002668 15 1 0.000000033 -0.000004978 -0.000011556 16 6 0.000006874 0.000012208 -0.000001188 17 1 -0.000004704 0.000005156 0.000000177 18 1 -0.000001170 0.000003534 -0.000003882 19 8 -0.000167394 -0.000044666 0.000122747 20 8 -0.000179719 -0.000085675 0.000128327 21 6 0.000091639 0.000071844 -0.000166573 22 1 0.000054630 0.000019292 0.000002020 23 1 0.000017363 0.000003840 -0.000021936 ------------------------------------------------------------------- Cartesian Forces: Max 0.000179719 RMS 0.000049569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000092748 RMS 0.000019891 Search for a saddle point. Step number 21 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 5 7 8 10 11 12 13 14 17 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.03865 0.00046 0.00227 0.00384 0.00526 Eigenvalues --- 0.01342 0.01434 0.01491 0.01618 0.02290 Eigenvalues --- 0.02384 0.02545 0.02879 0.03169 0.03497 Eigenvalues --- 0.03580 0.04080 0.04361 0.04690 0.05158 Eigenvalues --- 0.05194 0.05474 0.06729 0.07184 0.07467 Eigenvalues --- 0.07505 0.07968 0.08521 0.09066 0.09589 Eigenvalues --- 0.10270 0.10362 0.10660 0.11577 0.11808 Eigenvalues --- 0.11871 0.12705 0.14570 0.18692 0.18973 Eigenvalues --- 0.24920 0.25520 0.25892 0.26279 0.28649 Eigenvalues --- 0.29437 0.29891 0.30415 0.31511 0.31913 Eigenvalues --- 0.32035 0.32792 0.34024 0.35269 0.35273 Eigenvalues --- 0.35974 0.36069 0.38137 0.38793 0.39420 Eigenvalues --- 0.41553 0.41636 0.43860 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D58 D67 1 0.56784 0.56317 -0.17275 0.16860 0.15386 D63 R13 D54 D33 D3 1 -0.15164 -0.12083 -0.11969 0.11687 -0.11517 RFO step: Lambda0=1.138290850D-13 Lambda=-7.48597825D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00519616 RMS(Int)= 0.00003444 Iteration 2 RMS(Cart)= 0.00004138 RMS(Int)= 0.00001067 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001067 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61306 0.00000 0.00000 0.00003 0.00003 2.61309 R2 2.66722 -0.00001 0.00000 0.00001 0.00001 2.66723 R3 2.05434 0.00000 0.00000 -0.00005 -0.00005 2.05429 R4 4.35232 -0.00003 0.00000 -0.00329 -0.00329 4.34903 R5 2.05776 0.00000 0.00000 0.00001 0.00001 2.05777 R6 2.86223 0.00000 0.00000 0.00001 0.00001 2.86224 R7 2.61322 0.00001 0.00000 -0.00010 -0.00010 2.61312 R8 4.34594 0.00001 0.00000 0.00186 0.00186 4.34780 R9 2.05777 0.00000 0.00000 0.00001 0.00001 2.05778 R10 2.86229 0.00001 0.00000 -0.00008 -0.00007 2.86222 R11 2.05432 0.00000 0.00000 -0.00003 -0.00003 2.05429 R12 2.04343 0.00000 0.00000 0.00011 0.00011 2.04354 R13 2.61405 -0.00003 0.00000 0.00022 0.00022 2.61427 R14 2.63141 -0.00009 0.00000 0.00069 0.00070 2.63211 R15 2.04350 0.00001 0.00000 0.00005 0.00005 2.04355 R16 2.63155 -0.00003 0.00000 0.00039 0.00039 2.63194 R17 2.07552 0.00000 0.00000 0.00001 0.00001 2.07554 R18 2.07628 0.00000 0.00000 0.00000 0.00000 2.07629 R19 2.94353 0.00001 0.00000 0.00003 0.00003 2.94356 R20 2.07553 0.00000 0.00000 -0.00002 -0.00002 2.07551 R21 2.07630 0.00000 0.00000 -0.00001 -0.00001 2.07629 R22 2.68454 0.00008 0.00000 -0.00020 -0.00020 2.68434 R23 2.68515 -0.00003 0.00000 -0.00052 -0.00052 2.68463 R24 2.08682 0.00004 0.00000 0.00035 0.00035 2.08717 R25 2.06701 -0.00002 0.00000 -0.00037 -0.00037 2.06663 A1 2.06908 0.00000 0.00000 -0.00016 -0.00016 2.06892 A2 2.09664 0.00000 0.00000 0.00009 0.00009 2.09673 A3 2.09029 0.00000 0.00000 -0.00002 -0.00002 2.09027 A4 1.69867 0.00000 0.00000 -0.00012 -0.00012 1.69855 A5 2.07702 0.00000 0.00000 0.00000 -0.00001 2.07702 A6 2.10604 0.00001 0.00000 -0.00014 -0.00014 2.10590 A7 1.73668 -0.00001 0.00000 -0.00037 -0.00037 1.73631 A8 1.64296 0.00001 0.00000 0.00104 0.00104 1.64399 A9 2.02380 0.00000 0.00000 -0.00008 -0.00007 2.02372 A10 1.69959 0.00000 0.00000 -0.00101 -0.00101 1.69858 A11 2.07694 0.00000 0.00000 -0.00002 -0.00002 2.07692 A12 2.10577 0.00001 0.00000 0.00044 0.00044 2.10621 A13 1.73573 0.00001 0.00000 0.00042 0.00042 1.73615 A14 1.64421 0.00000 0.00000 -0.00044 -0.00044 1.64377 A15 2.02364 0.00000 0.00000 0.00002 0.00002 2.02366 A16 2.06878 -0.00001 0.00000 0.00017 0.00017 2.06895 A17 2.09031 0.00000 0.00000 -0.00008 -0.00008 2.09024 A18 2.09672 0.00000 0.00000 -0.00009 -0.00009 2.09663 A19 1.54596 -0.00002 0.00000 0.00034 0.00034 1.54629 A20 1.86760 0.00001 0.00000 0.00064 0.00064 1.86824 A21 1.78683 -0.00003 0.00000 -0.00179 -0.00178 1.78504 A22 2.22076 0.00001 0.00000 0.00013 0.00013 2.22089 A23 2.03131 0.00000 0.00000 0.00100 0.00101 2.03232 A24 1.90245 0.00001 0.00000 -0.00073 -0.00075 1.90170 A25 1.86910 -0.00001 0.00000 -0.00059 -0.00059 1.86852 A26 1.54631 0.00000 0.00000 -0.00049 -0.00049 1.54582 A27 1.78670 -0.00001 0.00000 -0.00155 -0.00154 1.78516 A28 2.22022 0.00000 0.00000 0.00059 0.00059 2.22081 A29 1.90208 0.00001 0.00000 -0.00041 -0.00043 1.90165 A30 2.03125 0.00000 0.00000 0.00125 0.00126 2.03250 A31 1.92285 0.00000 0.00000 -0.00013 -0.00013 1.92272 A32 1.88587 0.00000 0.00000 0.00018 0.00018 1.88605 A33 1.96919 -0.00001 0.00000 -0.00005 -0.00005 1.96914 A34 1.83833 0.00000 0.00000 -0.00012 -0.00012 1.83821 A35 1.93666 0.00000 0.00000 0.00006 0.00006 1.93672 A36 1.90551 0.00001 0.00000 0.00007 0.00007 1.90558 A37 1.96917 0.00000 0.00000 0.00005 0.00005 1.96922 A38 1.92280 0.00000 0.00000 0.00001 0.00001 1.92281 A39 1.88602 0.00000 0.00000 -0.00016 -0.00016 1.88586 A40 1.93667 0.00000 0.00000 -0.00002 -0.00002 1.93665 A41 1.90552 0.00000 0.00000 0.00007 0.00007 1.90559 A42 1.83824 0.00000 0.00000 0.00005 0.00004 1.83828 A43 1.85020 -0.00003 0.00000 -0.00231 -0.00238 1.84782 A44 1.84989 0.00003 0.00000 -0.00212 -0.00219 1.84770 A45 1.87398 -0.00004 0.00000 -0.00105 -0.00111 1.87287 A46 1.91757 0.00007 0.00000 0.00029 0.00030 1.91787 A47 1.91242 -0.00002 0.00000 -0.00020 -0.00019 1.91223 A48 1.91751 0.00003 0.00000 0.00031 0.00032 1.91783 A49 1.91232 -0.00002 0.00000 -0.00007 -0.00005 1.91227 A50 1.92922 -0.00003 0.00000 0.00068 0.00068 1.92990 D1 -1.15159 -0.00001 0.00000 -0.00077 -0.00077 -1.15236 D2 -2.98711 0.00000 0.00000 -0.00027 -0.00026 -2.98737 D3 0.58066 0.00000 0.00000 0.00035 0.00035 0.58101 D4 1.74113 -0.00001 0.00000 -0.00119 -0.00119 1.73993 D5 -0.09439 0.00000 0.00000 -0.00069 -0.00069 -0.09508 D6 -2.80981 0.00000 0.00000 -0.00007 -0.00007 -2.80988 D7 0.00060 0.00000 0.00000 -0.00013 -0.00013 0.00046 D8 2.89340 0.00000 0.00000 -0.00013 -0.00014 2.89327 D9 -2.89305 0.00000 0.00000 0.00027 0.00027 -2.89278 D10 -0.00024 0.00000 0.00000 0.00027 0.00027 0.00003 D11 -3.04110 0.00001 0.00000 0.00056 0.00056 -3.04054 D12 0.99562 0.00001 0.00000 0.00016 0.00016 0.99578 D13 -1.00390 0.00000 0.00000 0.00152 0.00153 -1.00237 D14 -0.92672 0.00001 0.00000 0.00043 0.00043 -0.92629 D15 3.11000 0.00000 0.00000 0.00003 0.00003 3.11002 D16 1.11047 0.00000 0.00000 0.00139 0.00140 1.11187 D17 1.11871 0.00000 0.00000 0.00052 0.00053 1.11924 D18 -1.12776 0.00000 0.00000 0.00013 0.00012 -1.12763 D19 -3.12728 -0.00001 0.00000 0.00148 0.00149 -3.12579 D20 -0.55010 0.00000 0.00000 -0.00147 -0.00147 -0.55157 D21 -2.72509 0.00000 0.00000 -0.00149 -0.00149 -2.72659 D22 1.55837 0.00000 0.00000 -0.00146 -0.00146 1.55691 D23 1.21340 0.00000 0.00000 -0.00100 -0.00099 1.21240 D24 -0.96160 0.00000 0.00000 -0.00102 -0.00102 -0.96261 D25 -2.96132 0.00000 0.00000 -0.00098 -0.00098 -2.96230 D26 3.00530 0.00000 0.00000 -0.00089 -0.00089 3.00441 D27 0.83031 0.00000 0.00000 -0.00091 -0.00091 0.82940 D28 -1.16941 0.00000 0.00000 -0.00088 -0.00088 -1.17029 D29 1.15235 0.00000 0.00000 -0.00010 -0.00011 1.15224 D30 -1.73952 0.00000 0.00000 -0.00010 -0.00011 -1.73963 D31 2.98728 0.00000 0.00000 -0.00023 -0.00023 2.98705 D32 0.09542 0.00000 0.00000 -0.00023 -0.00023 0.09518 D33 -0.58189 -0.00001 0.00000 0.00094 0.00094 -0.58095 D34 2.80943 0.00000 0.00000 0.00094 0.00094 2.81037 D35 -0.99687 0.00000 0.00000 -0.00031 -0.00031 -0.99717 D36 3.03997 -0.00001 0.00000 -0.00063 -0.00063 3.03934 D37 1.00276 0.00000 0.00000 -0.00167 -0.00168 1.00108 D38 -3.11116 0.00000 0.00000 -0.00012 -0.00012 -3.11128 D39 0.92567 0.00000 0.00000 -0.00044 -0.00044 0.92523 D40 -1.11153 0.00000 0.00000 -0.00148 -0.00149 -1.11302 D41 1.12663 0.00001 0.00000 -0.00011 -0.00011 1.12652 D42 -1.11972 0.00000 0.00000 -0.00043 -0.00043 -1.12016 D43 3.12626 0.00000 0.00000 -0.00147 -0.00148 3.12478 D44 2.72649 0.00000 0.00000 -0.00209 -0.00209 2.72440 D45 -1.55692 0.00000 0.00000 -0.00220 -0.00220 -1.55912 D46 0.55145 0.00000 0.00000 -0.00203 -0.00203 0.54942 D47 0.96119 0.00001 0.00000 -0.00072 -0.00072 0.96047 D48 2.96096 0.00000 0.00000 -0.00083 -0.00083 2.96014 D49 -1.21385 0.00001 0.00000 -0.00065 -0.00065 -1.21450 D50 -0.83026 0.00000 0.00000 -0.00097 -0.00097 -0.83122 D51 1.16952 -0.00001 0.00000 -0.00108 -0.00108 1.16844 D52 -3.00530 0.00000 0.00000 -0.00090 -0.00090 -3.00620 D53 0.00058 0.00000 0.00000 0.00020 0.00020 0.00079 D54 1.77408 -0.00001 0.00000 -0.00066 -0.00066 1.77341 D55 -1.92008 0.00001 0.00000 0.00246 0.00245 -1.91763 D56 -1.77142 0.00001 0.00000 -0.00084 -0.00084 -1.77227 D57 0.00207 0.00000 0.00000 -0.00171 -0.00171 0.00036 D58 2.59110 0.00002 0.00000 0.00141 0.00140 2.59250 D59 1.92084 -0.00002 0.00000 -0.00188 -0.00188 1.91897 D60 -2.58885 -0.00002 0.00000 -0.00275 -0.00274 -2.59159 D61 0.00018 -0.00001 0.00000 0.00037 0.00037 0.00055 D62 2.14599 0.00007 0.00000 0.01149 0.01148 2.15747 D63 -2.48583 0.00003 0.00000 0.01121 0.01121 -2.47462 D64 0.17211 0.00006 0.00000 0.01189 0.01188 0.18399 D65 -2.14782 -0.00003 0.00000 -0.01090 -0.01089 -2.15871 D66 -0.17245 -0.00004 0.00000 -0.01245 -0.01244 -0.18489 D67 2.48368 -0.00002 0.00000 -0.00987 -0.00987 2.47381 D68 -0.00065 0.00000 0.00000 0.00212 0.00212 0.00147 D69 2.16675 0.00000 0.00000 0.00216 0.00216 2.16891 D70 -2.09796 0.00000 0.00000 0.00224 0.00224 -2.09572 D71 -2.16812 0.00000 0.00000 0.00229 0.00229 -2.16583 D72 -0.00073 0.00000 0.00000 0.00233 0.00233 0.00160 D73 2.01775 0.00000 0.00000 0.00241 0.00241 2.02016 D74 2.09648 0.00000 0.00000 0.00236 0.00236 2.09884 D75 -2.01931 0.00000 0.00000 0.00240 0.00240 -2.01692 D76 -0.00083 0.00000 0.00000 0.00248 0.00248 0.00165 D77 0.27733 0.00007 0.00000 0.01985 0.01985 0.29718 D78 -1.80743 0.00002 0.00000 0.01994 0.01995 -1.78748 D79 2.35298 0.00001 0.00000 0.01905 0.01904 2.37202 D80 -0.27718 -0.00008 0.00000 -0.01965 -0.01965 -0.29683 D81 1.80762 0.00000 0.00000 -0.01976 -0.01977 1.78785 D82 -2.35290 -0.00003 0.00000 -0.01876 -0.01875 -2.37165 Item Value Threshold Converged? Maximum Force 0.000093 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.035551 0.001800 NO RMS Displacement 0.005202 0.001200 NO Predicted change in Energy=-3.755398D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.783896 0.704876 1.529416 2 6 0 -1.107337 1.366296 0.358942 3 6 0 -1.107458 -1.366509 0.357213 4 6 0 -0.784239 -0.706558 1.528597 5 1 0 -0.316507 1.243939 2.349606 6 1 0 -0.317127 -1.246770 2.348184 7 6 0 0.716180 0.691856 -0.872481 8 1 0 0.387491 1.346310 -1.668138 9 6 0 0.716267 -0.691559 -0.872397 10 1 0 0.387927 -1.346089 -1.668139 11 1 0 -0.970144 -2.445436 0.304008 12 1 0 -0.969858 2.445251 0.306893 13 6 0 -2.115405 -0.778323 -0.608269 14 1 0 -1.943862 -1.170034 -1.619928 15 1 0 -3.112590 -1.140131 -0.322068 16 6 0 -2.116131 0.779343 -0.606423 17 1 0 -1.946569 1.173537 -1.617437 18 1 0 -3.113175 1.139553 -0.317721 19 8 0 1.780666 -1.143891 -0.096357 20 8 0 1.780999 1.144506 -0.097042 21 6 0 2.578009 0.000176 0.174104 22 1 0 3.469118 -0.000147 -0.478436 23 1 0 2.872833 0.000401 1.227230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382786 0.000000 3 C 2.401955 2.732805 0.000000 4 C 1.411435 2.401918 1.382803 0.000000 5 H 1.087085 2.145490 3.377821 2.167319 0.000000 6 H 2.167297 3.377814 2.145443 1.087081 2.490710 7 C 2.831873 2.301410 3.012419 3.157846 3.428277 8 H 3.465246 2.518723 3.700852 3.975718 4.080240 9 C 3.157408 3.012722 2.300754 2.831345 3.897958 10 H 3.975423 3.701609 2.517667 3.464404 4.831848 11 H 3.385377 3.814595 1.088930 2.134917 4.268864 12 H 2.134958 1.088923 3.814575 3.385397 2.458189 13 C 2.922754 2.559509 1.514621 2.518601 4.009315 14 H 3.844369 3.323954 2.155751 3.387144 4.922678 15 H 3.500694 3.281309 2.129137 3.005688 4.543095 16 C 2.518372 1.514631 2.559433 2.922353 3.491791 17 H 3.387348 2.155815 3.324934 3.844905 4.289462 18 H 3.004396 2.129007 3.280059 3.498708 3.866120 19 O 3.555005 3.853427 2.931986 3.067649 4.010312 20 O 3.068766 2.932507 3.854182 3.556625 3.224206 21 C 3.692679 3.934746 3.934974 3.693079 3.828573 22 H 4.755697 4.848949 4.848742 4.755864 4.886361 23 H 3.736211 4.296667 4.297451 3.736949 3.602500 6 7 8 9 10 6 H 0.000000 7 C 3.898547 0.000000 8 H 4.832327 1.081396 0.000000 9 C 3.427580 1.383415 2.212286 0.000000 10 H 4.078948 2.212248 2.692400 1.081399 0.000000 11 H 2.458025 3.751055 4.484403 2.702590 2.634822 12 H 4.268951 2.703339 2.636440 3.751442 4.485376 13 C 3.491971 3.201423 3.449910 2.845287 2.777114 14 H 4.289297 3.331836 3.430673 2.804287 2.338923 15 H 3.867328 4.280025 4.499429 3.894127 3.756055 16 C 4.008896 2.846126 2.777916 3.202620 3.451814 17 H 4.923323 2.806637 2.340994 3.335321 3.435253 18 H 4.540867 3.895145 3.757797 4.280802 4.501085 19 O 3.222903 2.259527 3.257688 1.392762 2.109764 20 O 4.012413 1.392852 2.109723 2.259638 3.257615 21 C 3.829270 2.245031 3.162958 2.244937 3.162712 22 H 4.886665 2.865799 3.567178 2.865561 3.566607 23 H 3.603862 3.088373 4.046178 3.088369 4.046104 11 12 13 14 15 11 H 0.000000 12 H 4.890687 0.000000 13 C 2.218815 3.541359 0.000000 14 H 2.505256 4.210892 1.098326 0.000000 15 H 2.585705 4.223962 1.098724 1.746787 0.000000 16 C 3.541380 2.218859 1.557667 2.203848 2.181323 17 H 4.212163 2.504848 2.203788 2.343574 2.896661 18 H 4.222709 2.586271 2.181332 2.897798 2.279688 19 O 3.069408 4.539816 3.946526 4.024184 4.898461 20 O 4.540628 3.069579 4.374996 4.642291 5.405313 21 C 4.311296 4.310845 4.821442 5.003524 5.824895 22 H 5.128225 5.128471 5.639974 5.654377 6.681534 23 H 4.647895 4.646567 5.371964 5.716361 6.287005 16 17 18 19 20 16 C 0.000000 17 H 1.098312 0.000000 18 H 1.098725 1.746822 0.000000 19 O 4.375389 4.645044 5.404887 0.000000 20 O 3.947206 4.025817 4.899149 2.288397 0.000000 21 C 4.821957 5.005816 5.824916 1.420490 1.420646 22 H 5.640833 5.657253 6.682165 2.074850 2.074955 23 H 5.372039 5.717955 6.286242 2.062551 2.062711 21 22 23 21 C 0.000000 22 H 1.104484 0.000000 23 H 1.093616 1.806890 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.812970 -0.705093 1.467145 2 6 0 1.102578 -1.366342 0.287749 3 6 0 1.102742 1.366463 0.286435 4 6 0 0.813337 0.706341 1.466533 5 1 0 0.369354 -1.244269 2.300361 6 1 0 0.370018 1.246441 2.299303 7 6 0 -0.755591 -0.691658 -0.890595 8 1 0 -0.449952 -1.346000 -1.695480 9 6 0 -0.755628 0.691756 -0.890298 10 1 0 -0.450297 1.346399 -1.695057 11 1 0 0.963991 2.445402 0.237368 12 1 0 0.963622 -2.445285 0.239512 13 6 0 2.082474 0.778395 -0.707737 14 1 0 1.881908 1.170267 -1.713982 15 1 0 3.087493 1.140129 -0.450289 16 6 0 2.083200 -0.779271 -0.706150 17 1 0 1.884606 -1.173305 -1.711928 18 1 0 3.088125 -1.139555 -0.446310 19 8 0 -1.797243 1.144000 -0.083886 20 8 0 -1.797674 -1.144396 -0.084911 21 6 0 -2.586513 -0.000084 0.209230 22 1 0 -3.496028 0.000365 -0.417402 23 1 0 -2.850916 -0.000463 1.270402 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9530882 0.9991354 0.9275355 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1421466607 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= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Uni 3\Comp\Exercise 2\Method 3 Product\endo\B3ELY_ENDO_TS_afteropt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000075 -0.000023 0.000114 Ang= 0.02 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. Keep R1 ints in memory in canonical form, NReq=164758057. 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) = -500.490586341 A.U. after 11 cycles NFock= 11 Conv=0.44D-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 -0.000006278 0.000002792 -0.000010010 2 6 0.000008771 -0.000014719 0.000000761 3 6 0.000013785 0.000005728 0.000004344 4 6 -0.000004391 -0.000001265 -0.000004645 5 1 0.000000171 -0.000000852 -0.000001994 6 1 -0.000005086 -0.000001222 0.000001447 7 6 0.000052891 -0.000019941 0.000013838 8 1 0.000000390 -0.000003950 0.000002382 9 6 -0.000011609 0.000041130 -0.000002050 10 1 0.000008420 0.000000688 -0.000001078 11 1 -0.000004854 -0.000000100 0.000001826 12 1 0.000003592 -0.000000586 0.000000223 13 6 -0.000017725 0.000004256 0.000013103 14 1 0.000001051 -0.000000002 -0.000002516 15 1 0.000000271 -0.000000847 -0.000002951 16 6 0.000004394 0.000001172 -0.000005521 17 1 0.000003247 0.000000553 -0.000001615 18 1 -0.000002724 0.000000514 -0.000004611 19 8 -0.000026004 -0.000028474 0.000017859 20 8 -0.000046606 -0.000043829 0.000026217 21 6 0.000015306 0.000046635 -0.000043995 22 1 0.000013553 0.000008208 0.000003088 23 1 -0.000000566 0.000004111 -0.000004103 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052891 RMS 0.000016130 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000041638 RMS 0.000007746 Search for a saddle point. Step number 22 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 5 6 7 8 10 11 12 13 14 17 19 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.03794 0.00069 0.00184 0.00410 0.00514 Eigenvalues --- 0.01339 0.01396 0.01487 0.01597 0.02289 Eigenvalues --- 0.02374 0.02538 0.02756 0.03182 0.03456 Eigenvalues --- 0.03579 0.04079 0.04361 0.04684 0.05070 Eigenvalues --- 0.05192 0.05457 0.06130 0.07175 0.07455 Eigenvalues --- 0.07505 0.07963 0.08519 0.09046 0.09550 Eigenvalues --- 0.10281 0.10353 0.10661 0.11589 0.11809 Eigenvalues --- 0.11871 0.12702 0.14570 0.18690 0.18905 Eigenvalues --- 0.24935 0.25506 0.25892 0.26264 0.28646 Eigenvalues --- 0.29375 0.29889 0.30414 0.31510 0.31910 Eigenvalues --- 0.31979 0.32794 0.34025 0.35269 0.35273 Eigenvalues --- 0.35973 0.36067 0.38113 0.38793 0.39407 Eigenvalues --- 0.41552 0.41615 0.43852 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D60 D63 1 0.56800 0.55792 0.17510 -0.17363 -0.15714 D67 R13 D3 D54 D33 1 0.15301 -0.12014 -0.11661 -0.11571 0.11468 RFO step: Lambda0=1.592906293D-10 Lambda=-4.73483970D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00152564 RMS(Int)= 0.00000249 Iteration 2 RMS(Cart)= 0.00000312 RMS(Int)= 0.00000071 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61309 -0.00001 0.00000 -0.00004 -0.00004 2.61304 R2 2.66723 -0.00001 0.00000 0.00001 0.00001 2.66723 R3 2.05429 0.00000 0.00000 -0.00001 -0.00001 2.05428 R4 4.34903 -0.00001 0.00000 -0.00039 -0.00039 4.34865 R5 2.05777 0.00000 0.00000 0.00001 0.00001 2.05777 R6 2.86224 0.00000 0.00000 -0.00001 -0.00001 2.86223 R7 2.61312 -0.00001 0.00000 -0.00007 -0.00007 2.61305 R8 4.34780 0.00001 0.00000 0.00027 0.00027 4.34806 R9 2.05778 0.00000 0.00000 -0.00001 -0.00001 2.05777 R10 2.86222 0.00000 0.00000 0.00002 0.00002 2.86224 R11 2.05429 0.00000 0.00000 -0.00001 -0.00001 2.05428 R12 2.04354 0.00000 0.00000 0.00001 0.00001 2.04356 R13 2.61427 -0.00003 0.00000 -0.00003 -0.00003 2.61425 R14 2.63211 -0.00004 0.00000 0.00001 0.00001 2.63211 R15 2.04355 0.00000 0.00000 0.00001 0.00001 2.04356 R16 2.63194 0.00000 0.00000 0.00024 0.00024 2.63218 R17 2.07554 0.00000 0.00000 -0.00001 -0.00001 2.07553 R18 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R19 2.94356 -0.00001 0.00000 -0.00002 -0.00001 2.94355 R20 2.07551 0.00000 0.00000 0.00002 0.00002 2.07553 R21 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R22 2.68434 0.00003 0.00000 0.00008 0.00008 2.68442 R23 2.68463 -0.00004 0.00000 -0.00026 -0.00026 2.68437 R24 2.08717 0.00001 0.00000 0.00009 0.00009 2.08726 R25 2.06663 -0.00001 0.00000 -0.00010 -0.00010 2.06654 A1 2.06892 0.00000 0.00000 0.00003 0.00003 2.06895 A2 2.09673 0.00000 0.00000 -0.00005 -0.00005 2.09667 A3 2.09027 0.00000 0.00000 -0.00003 -0.00003 2.09023 A4 1.69855 0.00000 0.00000 -0.00010 -0.00010 1.69845 A5 2.07702 0.00000 0.00000 -0.00007 -0.00007 2.07694 A6 2.10590 0.00000 0.00000 0.00019 0.00019 2.10608 A7 1.73631 0.00000 0.00000 -0.00001 -0.00001 1.73631 A8 1.64399 0.00000 0.00000 -0.00009 -0.00010 1.64390 A9 2.02372 0.00000 0.00000 -0.00003 -0.00003 2.02369 A10 1.69858 0.00000 0.00000 -0.00005 -0.00004 1.69854 A11 2.07692 0.00000 0.00000 0.00005 0.00005 2.07696 A12 2.10621 0.00000 0.00000 -0.00014 -0.00014 2.10606 A13 1.73615 0.00000 0.00000 0.00006 0.00006 1.73621 A14 1.64377 0.00000 0.00000 0.00020 0.00020 1.64397 A15 2.02366 0.00000 0.00000 0.00001 0.00001 2.02367 A16 2.06895 0.00000 0.00000 -0.00003 -0.00003 2.06892 A17 2.09024 0.00000 0.00000 0.00001 0.00001 2.09025 A18 2.09663 0.00000 0.00000 0.00006 0.00006 2.09669 A19 1.54629 -0.00001 0.00000 -0.00028 -0.00028 1.54602 A20 1.86824 0.00000 0.00000 0.00006 0.00006 1.86830 A21 1.78504 -0.00001 0.00000 -0.00022 -0.00022 1.78482 A22 2.22089 0.00000 0.00000 0.00002 0.00002 2.22090 A23 2.03232 0.00000 0.00000 0.00037 0.00037 2.03269 A24 1.90170 0.00001 0.00000 -0.00014 -0.00014 1.90156 A25 1.86852 0.00000 0.00000 -0.00006 -0.00006 1.86846 A26 1.54582 0.00000 0.00000 0.00020 0.00020 1.54602 A27 1.78516 0.00000 0.00000 -0.00034 -0.00033 1.78482 A28 2.22081 0.00000 0.00000 0.00009 0.00009 2.22090 A29 1.90165 0.00000 0.00000 -0.00013 -0.00013 1.90153 A30 2.03250 0.00000 0.00000 0.00013 0.00013 2.03264 A31 1.92272 0.00000 0.00000 0.00000 0.00000 1.92272 A32 1.88605 0.00000 0.00000 -0.00007 -0.00007 1.88598 A33 1.96914 0.00000 0.00000 0.00004 0.00004 1.96918 A34 1.83821 0.00000 0.00000 0.00003 0.00003 1.83824 A35 1.93672 0.00000 0.00000 -0.00007 -0.00007 1.93665 A36 1.90558 0.00000 0.00000 0.00006 0.00006 1.90564 A37 1.96922 0.00000 0.00000 -0.00005 -0.00005 1.96917 A38 1.92281 0.00000 0.00000 -0.00007 -0.00007 1.92274 A39 1.88586 0.00000 0.00000 0.00011 0.00011 1.88597 A40 1.93665 0.00000 0.00000 0.00002 0.00002 1.93667 A41 1.90559 0.00000 0.00000 0.00003 0.00003 1.90562 A42 1.83828 0.00000 0.00000 -0.00003 -0.00003 1.83825 A43 1.84782 -0.00002 0.00000 -0.00068 -0.00068 1.84714 A44 1.84770 0.00001 0.00000 -0.00055 -0.00055 1.84715 A45 1.87287 -0.00001 0.00000 -0.00030 -0.00030 1.87257 A46 1.91787 0.00002 0.00000 0.00009 0.00009 1.91797 A47 1.91223 0.00000 0.00000 -0.00003 -0.00003 1.91221 A48 1.91783 0.00000 0.00000 0.00011 0.00011 1.91794 A49 1.91227 -0.00001 0.00000 -0.00007 -0.00007 1.91220 A50 1.92990 -0.00001 0.00000 0.00018 0.00018 1.93007 D1 -1.15236 0.00000 0.00000 0.00006 0.00006 -1.15230 D2 -2.98737 0.00000 0.00000 0.00016 0.00016 -2.98722 D3 0.58101 0.00000 0.00000 -0.00007 -0.00007 0.58094 D4 1.73993 0.00000 0.00000 -0.00021 -0.00021 1.73973 D5 -0.09508 0.00000 0.00000 -0.00011 -0.00011 -0.09519 D6 -2.80988 0.00000 0.00000 -0.00034 -0.00034 -2.81022 D7 0.00046 0.00000 0.00000 -0.00045 -0.00045 0.00001 D8 2.89327 0.00000 0.00000 -0.00028 -0.00028 2.89298 D9 -2.89278 0.00000 0.00000 -0.00018 -0.00018 -2.89296 D10 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 D11 -3.04054 0.00000 0.00000 0.00067 0.00067 -3.03987 D12 0.99578 0.00000 0.00000 0.00074 0.00074 0.99652 D13 -1.00237 -0.00001 0.00000 0.00097 0.00097 -1.00140 D14 -0.92629 0.00000 0.00000 0.00056 0.00056 -0.92573 D15 3.11002 0.00000 0.00000 0.00063 0.00063 3.11066 D16 1.11187 -0.00001 0.00000 0.00086 0.00086 1.11273 D17 1.11924 0.00000 0.00000 0.00051 0.00051 1.11975 D18 -1.12763 0.00000 0.00000 0.00058 0.00058 -1.12705 D19 -3.12579 -0.00001 0.00000 0.00081 0.00081 -3.12497 D20 -0.55157 0.00000 0.00000 0.00114 0.00114 -0.55043 D21 -2.72659 0.00000 0.00000 0.00120 0.00120 -2.72538 D22 1.55691 0.00000 0.00000 0.00122 0.00122 1.55813 D23 1.21240 0.00000 0.00000 0.00100 0.00100 1.21340 D24 -0.96261 0.00000 0.00000 0.00106 0.00106 -0.96155 D25 -2.96230 0.00000 0.00000 0.00107 0.00107 -2.96123 D26 3.00441 0.00000 0.00000 0.00094 0.00094 3.00535 D27 0.82940 0.00000 0.00000 0.00100 0.00100 0.83039 D28 -1.17029 0.00000 0.00000 0.00101 0.00101 -1.16928 D29 1.15224 0.00000 0.00000 0.00016 0.00016 1.15240 D30 -1.73963 0.00000 0.00000 -0.00001 -0.00001 -1.73963 D31 2.98705 0.00000 0.00000 0.00022 0.00022 2.98727 D32 0.09518 0.00000 0.00000 0.00005 0.00005 0.09523 D33 -0.58095 0.00000 0.00000 -0.00002 -0.00002 -0.58097 D34 2.81037 0.00000 0.00000 -0.00019 -0.00019 2.81018 D35 -0.99717 0.00000 0.00000 0.00067 0.00067 -0.99650 D36 3.03934 0.00000 0.00000 0.00052 0.00052 3.03985 D37 1.00108 0.00000 0.00000 0.00036 0.00036 1.00145 D38 -3.11128 0.00000 0.00000 0.00062 0.00062 -3.11066 D39 0.92523 0.00000 0.00000 0.00047 0.00047 0.92570 D40 -1.11302 0.00000 0.00000 0.00031 0.00031 -1.11271 D41 1.12652 0.00000 0.00000 0.00056 0.00056 1.12708 D42 -1.12016 0.00000 0.00000 0.00040 0.00040 -1.11975 D43 3.12478 0.00000 0.00000 0.00025 0.00025 3.12502 D44 2.72440 0.00000 0.00000 0.00104 0.00104 2.72544 D45 -1.55912 0.00000 0.00000 0.00104 0.00104 -1.55808 D46 0.54942 0.00001 0.00000 0.00109 0.00109 0.55052 D47 0.96047 0.00000 0.00000 0.00099 0.00099 0.96146 D48 2.96014 0.00000 0.00000 0.00099 0.00099 2.96113 D49 -1.21450 0.00001 0.00000 0.00105 0.00105 -1.21345 D50 -0.83122 0.00000 0.00000 0.00082 0.00082 -0.83041 D51 1.16844 0.00000 0.00000 0.00082 0.00082 1.16926 D52 -3.00620 0.00000 0.00000 0.00087 0.00087 -3.00533 D53 0.00079 0.00000 0.00000 -0.00081 -0.00081 -0.00002 D54 1.77341 0.00000 0.00000 -0.00055 -0.00055 1.77286 D55 -1.91763 0.00000 0.00000 -0.00034 -0.00034 -1.91797 D56 -1.77227 0.00000 0.00000 -0.00050 -0.00050 -1.77277 D57 0.00036 0.00001 0.00000 -0.00025 -0.00025 0.00012 D58 2.59250 0.00000 0.00000 -0.00003 -0.00003 2.59247 D59 1.91897 0.00000 0.00000 -0.00110 -0.00110 1.91787 D60 -2.59159 0.00000 0.00000 -0.00084 -0.00084 -2.59243 D61 0.00055 -0.00001 0.00000 -0.00063 -0.00063 -0.00008 D62 2.15747 0.00002 0.00000 0.00349 0.00349 2.16096 D63 -2.47462 0.00001 0.00000 0.00316 0.00316 -2.47146 D64 0.18399 0.00002 0.00000 0.00358 0.00358 0.18757 D65 -2.15871 0.00000 0.00000 -0.00229 -0.00229 -2.16100 D66 -0.18489 0.00000 0.00000 -0.00256 -0.00256 -0.18744 D67 2.47381 -0.00001 0.00000 -0.00238 -0.00238 2.47143 D68 0.00147 0.00000 0.00000 -0.00153 -0.00153 -0.00005 D69 2.16891 0.00000 0.00000 -0.00164 -0.00164 2.16727 D70 -2.09572 0.00000 0.00000 -0.00165 -0.00165 -2.09736 D71 -2.16583 0.00000 0.00000 -0.00151 -0.00151 -2.16734 D72 0.00160 0.00000 0.00000 -0.00162 -0.00162 -0.00002 D73 2.02016 0.00000 0.00000 -0.00163 -0.00163 2.01853 D74 2.09884 0.00000 0.00000 -0.00154 -0.00154 2.09729 D75 -2.01692 0.00000 0.00000 -0.00165 -0.00165 -2.01857 D76 0.00165 0.00000 0.00000 -0.00167 -0.00167 -0.00002 D77 0.29718 0.00001 0.00000 0.00479 0.00479 0.30197 D78 -1.78748 0.00000 0.00000 0.00478 0.00478 -1.78270 D79 2.37202 0.00000 0.00000 0.00452 0.00452 2.37654 D80 -0.29683 -0.00002 0.00000 -0.00519 -0.00519 -0.30202 D81 1.78785 0.00000 0.00000 -0.00519 -0.00519 1.78266 D82 -2.37165 -0.00001 0.00000 -0.00494 -0.00494 -2.37660 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.009454 0.001800 NO RMS Displacement 0.001526 0.001200 NO Predicted change in Energy=-2.366709D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.785126 0.704897 1.529674 2 6 0 -1.107952 1.366221 0.359005 3 6 0 -1.107701 -1.366559 0.357422 4 6 0 -0.784998 -0.706542 1.528869 5 1 0 -0.318265 1.244088 2.350071 6 1 0 -0.318056 -1.246597 2.348651 7 6 0 0.716497 0.692215 -0.870893 8 1 0 0.388407 1.347178 -1.666389 9 6 0 0.716440 -0.691184 -0.871601 10 1 0 0.388388 -1.345304 -1.667808 11 1 0 -0.970232 -2.445465 0.304253 12 1 0 -0.970622 2.445206 0.307097 13 6 0 -2.115653 -0.778520 -0.608163 14 1 0 -1.944498 -1.170861 -1.619639 15 1 0 -3.112880 -1.139821 -0.321471 16 6 0 -2.115767 0.779139 -0.607293 17 1 0 -1.944652 1.172660 -1.618317 18 1 0 -3.113062 1.139950 -0.320211 19 8 0 1.780443 -1.143942 -0.095040 20 8 0 1.780437 1.144124 -0.093813 21 6 0 2.578877 -0.000035 0.173094 22 1 0 3.467330 0.000339 -0.483139 23 1 0 2.877836 -0.000588 1.224999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382763 0.000000 3 C 2.401907 2.732781 0.000000 4 C 1.411439 2.401922 1.382768 0.000000 5 H 1.087078 2.145429 3.377771 2.167296 0.000000 6 H 2.167303 3.377787 2.145442 1.087076 2.490685 7 C 2.831564 2.301206 3.012475 3.157510 3.427814 8 H 3.464754 2.518268 3.701151 3.975465 4.079456 9 C 3.157509 3.012593 2.300895 2.831397 3.898085 10 H 3.975468 3.701266 2.517993 3.464620 4.831941 11 H 3.385366 3.814566 1.088927 2.134912 4.268868 12 H 2.134896 1.088927 3.814561 3.385365 2.458047 13 C 2.922529 2.559451 1.514633 2.518478 4.009076 14 H 3.844579 3.324399 2.155759 3.387202 4.922927 15 H 3.499737 3.280706 2.129096 3.005083 4.542030 16 C 2.518481 1.514625 2.559472 2.922565 3.491875 17 H 3.387204 2.155767 3.324404 3.844604 4.289329 18 H 3.005102 2.129084 3.280739 3.499788 3.866800 19 O 3.555284 3.853558 2.931835 3.067554 4.010715 20 O 3.067693 2.932092 3.853372 3.555210 3.222904 21 C 3.695099 3.936233 3.936016 3.694988 3.831515 22 H 4.757226 4.848510 4.848284 4.757116 4.889245 23 H 3.742703 4.301700 4.301519 3.742601 3.609718 6 7 8 9 10 6 H 0.000000 7 C 3.898045 0.000000 8 H 4.831905 1.081403 0.000000 9 C 3.427637 1.383399 2.212287 0.000000 10 H 4.079307 2.212286 2.692483 1.081405 0.000000 11 H 2.458085 3.751141 4.484804 2.702776 2.635379 12 H 4.268863 2.703147 2.635767 3.751326 4.484988 13 C 3.491876 3.202055 3.450906 2.845660 2.777465 14 H 4.289333 3.333551 3.432951 2.805395 2.339894 15 H 3.866781 4.280461 4.500331 3.894562 3.756823 16 C 4.009112 2.845832 2.777633 3.202048 3.450905 17 H 4.922951 2.805563 2.340071 3.333603 3.433026 18 H 4.542080 3.894771 3.757050 4.280440 4.500295 19 O 3.222711 2.259514 3.257696 1.392889 2.109968 20 O 4.010592 1.392855 2.109970 2.259513 3.257685 21 C 3.831343 2.244456 3.161778 2.244493 3.161789 22 H 4.889073 2.862888 3.562838 2.862953 3.562875 23 H 3.609551 3.089358 4.046462 3.089383 4.046473 11 12 13 14 15 11 H 0.000000 12 H 4.890671 0.000000 13 C 2.218828 3.541356 0.000000 14 H 2.505028 4.211494 1.098322 0.000000 15 H 2.585958 4.223361 1.098723 1.746803 0.000000 16 C 3.541361 2.218838 1.557660 2.203788 2.181361 17 H 4.211484 2.505060 2.203805 2.343521 2.897262 18 H 4.223372 2.585974 2.181345 2.897224 2.279771 19 O 3.069139 4.540050 3.946694 4.024961 4.898561 20 O 4.539800 3.069506 4.375001 4.643537 5.404885 21 C 4.312019 4.312320 4.822345 5.004562 5.825788 22 H 5.127758 5.128085 5.638435 5.652541 6.680214 23 H 4.651110 4.651353 5.375927 5.719826 6.291113 16 17 18 19 20 16 C 0.000000 17 H 1.098321 0.000000 18 H 1.098725 1.746806 0.000000 19 O 4.375055 4.643636 5.404930 0.000000 20 O 3.946807 4.025074 4.898736 2.288066 0.000000 21 C 4.822427 5.004666 5.825898 1.420534 1.420509 22 H 5.638521 5.652655 6.680331 2.074991 2.074952 23 H 5.375997 5.719908 6.291214 2.062531 2.062502 21 22 23 21 C 0.000000 22 H 1.104532 0.000000 23 H 1.093564 1.806998 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.813807 -0.705797 1.466717 2 6 0 1.103016 -1.366405 0.286891 3 6 0 1.102742 1.366376 0.286982 4 6 0 0.813668 0.705642 1.466776 5 1 0 0.370595 -1.245492 2.299802 6 1 0 0.370367 1.245193 2.299906 7 6 0 -0.755854 -0.691666 -0.889916 8 1 0 -0.450655 -1.346142 -1.694867 9 6 0 -0.755807 0.691733 -0.889782 10 1 0 -0.450654 1.346341 -1.694646 11 1 0 0.963818 2.445313 0.238423 12 1 0 0.964249 -2.445359 0.238275 13 6 0 2.082663 0.778935 -0.707392 14 1 0 1.882653 1.171891 -1.713321 15 1 0 3.087684 1.140070 -0.449118 16 6 0 2.082789 -0.778725 -0.707475 17 1 0 1.882827 -1.171631 -1.713431 18 1 0 3.087884 -1.139701 -0.449252 19 8 0 -1.797163 1.144008 -0.082833 20 8 0 -1.797139 -1.144059 -0.083001 21 6 0 -2.587611 -0.000070 0.207328 22 1 0 -3.494468 -0.000053 -0.423228 23 1 0 -2.856364 -0.000161 1.267353 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534568 0.9990436 0.9274177 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1455876537 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= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Uni 3\Comp\Exercise 2\Method 3 Product\endo\B3ELY_ENDO_TS_afteropt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000180 -0.000043 -0.000019 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=164758057. 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) = -500.490586534 A.U. after 8 cycles NFock= 8 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 0.000004441 -0.000001595 -0.000001385 2 6 -0.000002034 0.000004233 0.000002805 3 6 -0.000004297 -0.000002460 -0.000000824 4 6 -0.000002392 0.000001773 0.000001832 5 1 -0.000001565 -0.000000034 0.000000216 6 1 -0.000000978 0.000000342 -0.000000047 7 6 -0.000006842 -0.000003440 -0.000002460 8 1 -0.000000106 0.000001936 0.000002397 9 6 0.000012777 -0.000003267 0.000003899 10 1 0.000001114 0.000002053 -0.000001608 11 1 -0.000000121 -0.000000113 0.000001206 12 1 0.000000096 0.000000067 -0.000001825 13 6 0.000002397 -0.000001207 -0.000006097 14 1 -0.000000119 -0.000000604 -0.000000779 15 1 0.000000196 0.000000962 -0.000000260 16 6 0.000000533 -0.000001292 -0.000000002 17 1 0.000000946 -0.000000286 -0.000000853 18 1 0.000000661 0.000000311 -0.000001847 19 8 0.000003316 0.000010674 -0.000001911 20 8 0.000000158 0.000004994 -0.000001228 21 6 -0.000006375 -0.000009190 0.000003727 22 1 -0.000000492 -0.000002723 0.000002617 23 1 -0.000001314 -0.000001133 0.000002429 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012777 RMS 0.000003281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011155 RMS 0.000001519 Search for a saddle point. Step number 23 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 5 6 7 8 10 11 12 13 14 17 19 20 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.03784 0.00065 0.00204 0.00397 0.00512 Eigenvalues --- 0.01337 0.01387 0.01486 0.01595 0.02287 Eigenvalues --- 0.02367 0.02536 0.02744 0.03183 0.03438 Eigenvalues --- 0.03577 0.04079 0.04361 0.04685 0.05058 Eigenvalues --- 0.05191 0.05455 0.06088 0.07167 0.07454 Eigenvalues --- 0.07504 0.07961 0.08517 0.09041 0.09547 Eigenvalues --- 0.10289 0.10348 0.10661 0.11595 0.11809 Eigenvalues --- 0.11871 0.12705 0.14570 0.18690 0.18905 Eigenvalues --- 0.24944 0.25500 0.25891 0.26309 0.28644 Eigenvalues --- 0.29370 0.29889 0.30414 0.31510 0.31909 Eigenvalues --- 0.31975 0.32795 0.34027 0.35269 0.35273 Eigenvalues --- 0.35973 0.36067 0.38099 0.38793 0.39401 Eigenvalues --- 0.41550 0.41604 0.43850 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D60 D63 1 0.56790 0.55694 0.17623 -0.17429 -0.15748 D67 R13 D3 D54 D33 1 0.15268 -0.12008 -0.11673 -0.11563 0.11440 RFO step: Lambda0=9.858928257D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00015710 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61304 0.00000 0.00000 0.00001 0.00001 2.61306 R2 2.66723 0.00000 0.00000 -0.00001 -0.00001 2.66723 R3 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R4 4.34865 0.00000 0.00000 -0.00019 -0.00019 4.34846 R5 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R6 2.86223 0.00000 0.00000 0.00001 0.00001 2.86223 R7 2.61305 0.00000 0.00000 0.00001 0.00001 2.61306 R8 4.34806 0.00000 0.00000 0.00015 0.00015 4.34821 R9 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R10 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R11 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R12 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R13 2.61425 0.00000 0.00000 0.00000 0.00000 2.61425 R14 2.63211 0.00000 0.00000 0.00001 0.00001 2.63212 R15 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R16 2.63218 -0.00001 0.00000 -0.00005 -0.00005 2.63213 R17 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R18 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R19 2.94355 0.00000 0.00000 0.00000 0.00000 2.94355 R20 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R21 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R22 2.68442 -0.00001 0.00000 -0.00003 -0.00003 2.68439 R23 2.68437 0.00000 0.00000 0.00003 0.00003 2.68440 R24 2.08726 0.00000 0.00000 -0.00001 -0.00001 2.08726 R25 2.06654 0.00000 0.00000 0.00001 0.00001 2.06655 A1 2.06895 0.00000 0.00000 -0.00001 -0.00001 2.06894 A2 2.09667 0.00000 0.00000 0.00001 0.00001 2.09668 A3 2.09023 0.00000 0.00000 0.00001 0.00001 2.09024 A4 1.69845 0.00000 0.00000 0.00003 0.00003 1.69848 A5 2.07694 0.00000 0.00000 0.00001 0.00001 2.07695 A6 2.10608 0.00000 0.00000 -0.00002 -0.00002 2.10607 A7 1.73631 0.00000 0.00000 -0.00002 -0.00002 1.73628 A8 1.64390 0.00000 0.00000 0.00002 0.00002 1.64392 A9 2.02369 0.00000 0.00000 -0.00001 -0.00001 2.02369 A10 1.69854 0.00000 0.00000 -0.00003 -0.00003 1.69851 A11 2.07696 0.00000 0.00000 -0.00001 -0.00001 2.07695 A12 2.10606 0.00000 0.00000 0.00000 0.00000 2.10607 A13 1.73621 0.00000 0.00000 0.00002 0.00002 1.73623 A14 1.64397 0.00000 0.00000 -0.00002 -0.00002 1.64395 A15 2.02367 0.00000 0.00000 0.00002 0.00002 2.02368 A16 2.06892 0.00000 0.00000 0.00001 0.00001 2.06893 A17 2.09025 0.00000 0.00000 0.00000 0.00000 2.09024 A18 2.09669 0.00000 0.00000 -0.00001 -0.00001 2.09668 A19 1.54602 0.00000 0.00000 0.00003 0.00003 1.54605 A20 1.86830 0.00000 0.00000 0.00005 0.00005 1.86835 A21 1.78482 0.00000 0.00000 0.00002 0.00002 1.78485 A22 2.22090 0.00000 0.00000 -0.00001 -0.00001 2.22090 A23 2.03269 0.00000 0.00000 -0.00005 -0.00005 2.03264 A24 1.90156 0.00000 0.00000 0.00000 0.00000 1.90156 A25 1.86846 0.00000 0.00000 -0.00005 -0.00005 1.86841 A26 1.54602 0.00000 0.00000 0.00001 0.00001 1.54603 A27 1.78482 0.00000 0.00000 0.00001 0.00001 1.78483 A28 2.22090 0.00000 0.00000 -0.00002 -0.00002 2.22089 A29 1.90153 0.00000 0.00000 0.00003 0.00003 1.90155 A30 2.03264 0.00000 0.00000 0.00000 0.00000 2.03264 A31 1.92272 0.00000 0.00000 0.00002 0.00002 1.92274 A32 1.88598 0.00000 0.00000 -0.00001 -0.00001 1.88597 A33 1.96918 0.00000 0.00000 -0.00001 -0.00001 1.96917 A34 1.83824 0.00000 0.00000 0.00000 0.00000 1.83825 A35 1.93665 0.00000 0.00000 0.00002 0.00002 1.93666 A36 1.90564 0.00000 0.00000 -0.00002 -0.00002 1.90562 A37 1.96917 0.00000 0.00000 0.00001 0.00001 1.96918 A38 1.92274 0.00000 0.00000 0.00000 0.00000 1.92274 A39 1.88597 0.00000 0.00000 0.00000 0.00000 1.88597 A40 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A41 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A42 1.83825 0.00000 0.00000 0.00000 0.00000 1.83825 A43 1.84714 0.00000 0.00000 0.00008 0.00008 1.84721 A44 1.84715 0.00000 0.00000 0.00006 0.00006 1.84721 A45 1.87257 0.00000 0.00000 0.00003 0.00003 1.87260 A46 1.91797 0.00000 0.00000 -0.00001 -0.00001 1.91795 A47 1.91221 0.00000 0.00000 0.00000 0.00000 1.91220 A48 1.91794 0.00000 0.00000 0.00001 0.00001 1.91795 A49 1.91220 0.00000 0.00000 0.00001 0.00001 1.91220 A50 1.93007 0.00000 0.00000 -0.00003 -0.00003 1.93005 D1 -1.15230 0.00000 0.00000 -0.00003 -0.00003 -1.15232 D2 -2.98722 0.00000 0.00000 -0.00002 -0.00002 -2.98724 D3 0.58094 0.00000 0.00000 0.00001 0.00001 0.58095 D4 1.73973 0.00000 0.00000 0.00000 0.00000 1.73973 D5 -0.09519 0.00000 0.00000 0.00001 0.00001 -0.09518 D6 -2.81022 0.00000 0.00000 0.00004 0.00004 -2.81018 D7 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 D8 2.89298 0.00000 0.00000 0.00001 0.00001 2.89299 D9 -2.89296 0.00000 0.00000 -0.00002 -0.00002 -2.89298 D10 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D11 -3.03987 0.00000 0.00000 -0.00001 -0.00001 -3.03988 D12 0.99652 0.00000 0.00000 -0.00003 -0.00003 0.99649 D13 -1.00140 0.00000 0.00000 -0.00005 -0.00005 -1.00146 D14 -0.92573 0.00000 0.00000 0.00000 0.00000 -0.92573 D15 3.11066 0.00000 0.00000 -0.00001 -0.00001 3.11064 D16 1.11273 0.00000 0.00000 -0.00004 -0.00004 1.11269 D17 1.11975 0.00000 0.00000 -0.00001 -0.00001 1.11974 D18 -1.12705 0.00000 0.00000 -0.00002 -0.00002 -1.12707 D19 -3.12497 0.00000 0.00000 -0.00005 -0.00005 -3.12502 D20 -0.55043 0.00000 0.00000 -0.00005 -0.00005 -0.55048 D21 -2.72538 0.00000 0.00000 -0.00005 -0.00005 -2.72543 D22 1.55813 0.00000 0.00000 -0.00005 -0.00005 1.55808 D23 1.21340 0.00000 0.00000 -0.00001 -0.00001 1.21339 D24 -0.96155 0.00000 0.00000 -0.00001 -0.00001 -0.96156 D25 -2.96123 0.00000 0.00000 0.00000 0.00000 -2.96123 D26 3.00535 0.00000 0.00000 -0.00002 -0.00002 3.00533 D27 0.83039 0.00000 0.00000 -0.00002 -0.00002 0.83037 D28 -1.16928 0.00000 0.00000 -0.00002 -0.00002 -1.16930 D29 1.15240 0.00000 0.00000 -0.00004 -0.00004 1.15236 D30 -1.73963 0.00000 0.00000 -0.00004 -0.00004 -1.73967 D31 2.98727 0.00000 0.00000 -0.00003 -0.00003 2.98723 D32 0.09523 0.00000 0.00000 -0.00003 -0.00003 0.09520 D33 -0.58097 0.00000 0.00000 0.00000 0.00000 -0.58097 D34 2.81018 0.00000 0.00000 0.00000 0.00000 2.81018 D35 -0.99650 0.00000 0.00000 -0.00002 -0.00002 -0.99652 D36 3.03985 0.00000 0.00000 0.00000 0.00000 3.03986 D37 1.00145 0.00000 0.00000 0.00000 0.00000 1.00144 D38 -3.11066 0.00000 0.00000 -0.00001 -0.00001 -3.11067 D39 0.92570 0.00000 0.00000 0.00001 0.00001 0.92571 D40 -1.11271 0.00000 0.00000 0.00001 0.00001 -1.11270 D41 1.12708 0.00000 0.00000 -0.00002 -0.00002 1.12705 D42 -1.11975 0.00000 0.00000 0.00000 0.00000 -1.11976 D43 3.12502 0.00000 0.00000 -0.00001 -0.00001 3.12502 D44 2.72544 0.00000 0.00000 -0.00001 -0.00001 2.72542 D45 -1.55808 0.00000 0.00000 -0.00001 -0.00001 -1.55809 D46 0.55052 0.00000 0.00000 -0.00004 -0.00004 0.55048 D47 0.96146 0.00000 0.00000 0.00003 0.00003 0.96149 D48 2.96113 0.00000 0.00000 0.00003 0.00003 2.96116 D49 -1.21345 0.00000 0.00000 0.00000 0.00000 -1.21345 D50 -0.83041 0.00000 0.00000 0.00001 0.00001 -0.83040 D51 1.16926 0.00000 0.00000 0.00002 0.00002 1.16927 D52 -3.00533 0.00000 0.00000 -0.00002 -0.00002 -3.00534 D53 -0.00002 0.00000 0.00000 0.00004 0.00004 0.00001 D54 1.77286 0.00000 0.00000 0.00000 0.00000 1.77286 D55 -1.91797 0.00000 0.00000 0.00003 0.00003 -1.91794 D56 -1.77277 0.00000 0.00000 -0.00004 -0.00004 -1.77281 D57 0.00012 0.00000 0.00000 -0.00008 -0.00008 0.00004 D58 2.59247 0.00000 0.00000 -0.00005 -0.00005 2.59242 D59 1.91787 0.00000 0.00000 0.00009 0.00009 1.91796 D60 -2.59243 0.00000 0.00000 0.00005 0.00005 -2.59238 D61 -0.00008 0.00000 0.00000 0.00008 0.00008 0.00000 D62 2.16096 0.00000 0.00000 -0.00032 -0.00032 2.16065 D63 -2.47146 0.00000 0.00000 -0.00029 -0.00029 -2.47175 D64 0.18757 0.00000 0.00000 -0.00039 -0.00039 0.18719 D65 -2.16100 0.00000 0.00000 0.00029 0.00029 -2.16071 D66 -0.18744 0.00000 0.00000 0.00026 0.00026 -0.18719 D67 2.47143 0.00000 0.00000 0.00027 0.00027 2.47171 D68 -0.00005 0.00000 0.00000 0.00006 0.00006 0.00001 D69 2.16727 0.00000 0.00000 0.00006 0.00006 2.16733 D70 -2.09736 0.00000 0.00000 0.00006 0.00006 -2.09731 D71 -2.16734 0.00000 0.00000 0.00003 0.00003 -2.16731 D72 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00001 D73 2.01853 0.00000 0.00000 0.00003 0.00003 2.01856 D74 2.09729 0.00000 0.00000 0.00003 0.00003 2.09733 D75 -2.01857 0.00000 0.00000 0.00003 0.00003 -2.01853 D76 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00002 D77 0.30197 0.00000 0.00000 -0.00050 -0.00050 0.30147 D78 -1.78270 0.00000 0.00000 -0.00052 -0.00052 -1.78321 D79 2.37654 0.00000 0.00000 -0.00047 -0.00047 2.37607 D80 -0.30202 0.00000 0.00000 0.00055 0.00055 -0.30147 D81 1.78266 0.00000 0.00000 0.00055 0.00055 1.78322 D82 -2.37660 0.00000 0.00000 0.00053 0.00053 -2.37607 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001059 0.001800 YES RMS Displacement 0.000157 0.001200 YES Predicted change in Energy=-3.941721D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3828 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4114 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0871 -DE/DX = 0.0 ! ! R4 R(2,7) 2.3012 -DE/DX = 0.0 ! ! R5 R(2,12) 1.0889 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5146 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3828 -DE/DX = 0.0 ! ! R8 R(3,9) 2.3009 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0889 -DE/DX = 0.0 ! ! R10 R(3,13) 1.5146 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0871 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0814 -DE/DX = 0.0 ! ! R13 R(7,9) 1.3834 -DE/DX = 0.0 ! ! R14 R(7,20) 1.3929 -DE/DX = 0.0 ! ! R15 R(9,10) 1.0814 -DE/DX = 0.0 ! ! R16 R(9,19) 1.3929 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0983 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0987 -DE/DX = 0.0 ! ! R19 R(13,16) 1.5577 -DE/DX = 0.0 ! ! R20 R(16,17) 1.0983 -DE/DX = 0.0 ! ! R21 R(16,18) 1.0987 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4205 -DE/DX = 0.0 ! ! R23 R(20,21) 1.4205 -DE/DX = 0.0 ! ! R24 R(21,22) 1.1045 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0936 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.5419 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.1305 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.7616 -DE/DX = 0.0 ! ! A4 A(1,2,7) 97.3139 -DE/DX = 0.0 ! ! A5 A(1,2,12) 119.0 -DE/DX = 0.0 ! ! A6 A(1,2,16) 120.6697 -DE/DX = 0.0 ! ! A7 A(7,2,12) 99.483 -DE/DX = 0.0 ! ! A8 A(7,2,16) 94.1884 -DE/DX = 0.0 ! ! A9 A(12,2,16) 115.9492 -DE/DX = 0.0 ! ! A10 A(4,3,9) 97.3191 -DE/DX = 0.0 ! ! A11 A(4,3,11) 119.0011 -DE/DX = 0.0 ! ! A12 A(4,3,13) 120.6685 -DE/DX = 0.0 ! ! A13 A(9,3,11) 99.4775 -DE/DX = 0.0 ! ! A14 A(9,3,13) 94.1924 -DE/DX = 0.0 ! ! A15 A(11,3,13) 115.9476 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.5403 -DE/DX = 0.0 ! ! A17 A(1,4,6) 119.7624 -DE/DX = 0.0 ! ! A18 A(3,4,6) 120.1313 -DE/DX = 0.0 ! ! A19 A(2,7,8) 88.5803 -DE/DX = 0.0 ! ! A20 A(2,7,9) 107.0457 -DE/DX = 0.0 ! ! A21 A(2,7,20) 102.2629 -DE/DX = 0.0 ! ! A22 A(8,7,9) 127.2484 -DE/DX = 0.0 ! ! A23 A(8,7,20) 116.4646 -DE/DX = 0.0 ! ! A24 A(9,7,20) 108.9513 -DE/DX = 0.0 ! ! A25 A(3,9,7) 107.0548 -DE/DX = 0.0 ! ! A26 A(3,9,10) 88.5806 -DE/DX = 0.0 ! ! A27 A(3,9,19) 102.2627 -DE/DX = 0.0 ! ! A28 A(7,9,10) 127.2482 -DE/DX = 0.0 ! ! A29 A(7,9,19) 108.9494 -DE/DX = 0.0 ! ! A30 A(10,9,19) 116.4616 -DE/DX = 0.0 ! ! A31 A(3,13,14) 110.1639 -DE/DX = 0.0 ! ! A32 A(3,13,15) 108.0586 -DE/DX = 0.0 ! ! A33 A(3,13,16) 112.8259 -DE/DX = 0.0 ! ! A34 A(14,13,15) 105.3236 -DE/DX = 0.0 ! ! A35 A(14,13,16) 110.9618 -DE/DX = 0.0 ! ! A36 A(15,13,16) 109.1853 -DE/DX = 0.0 ! ! A37 A(2,16,13) 112.8249 -DE/DX = 0.0 ! ! A38 A(2,16,17) 110.1651 -DE/DX = 0.0 ! ! A39 A(2,16,18) 108.0581 -DE/DX = 0.0 ! ! A40 A(13,16,17) 110.9631 -DE/DX = 0.0 ! ! A41 A(13,16,18) 109.184 -DE/DX = 0.0 ! ! A42 A(17,16,18) 105.3238 -DE/DX = 0.0 ! ! A43 A(9,19,21) 105.8331 -DE/DX = 0.0 ! ! A44 A(7,20,21) 105.8338 -DE/DX = 0.0 ! ! A45 A(19,21,20) 107.2904 -DE/DX = 0.0 ! ! A46 A(19,21,22) 109.8913 -DE/DX = 0.0 ! ! A47 A(19,21,23) 109.5613 -DE/DX = 0.0 ! ! A48 A(20,21,22) 109.8899 -DE/DX = 0.0 ! ! A49 A(20,21,23) 109.5608 -DE/DX = 0.0 ! ! A50 A(22,21,23) 110.585 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -66.0217 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -171.1549 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 33.2854 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 99.679 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -5.4542 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -161.0139 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0005 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 165.7557 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -165.7543 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.0009 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) -174.1716 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 57.0964 -DE/DX = 0.0 ! ! D13 D(1,2,7,20) -57.3763 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) -53.0404 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 178.2276 -DE/DX = 0.0 ! ! D16 D(12,2,7,20) 63.7548 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 64.1569 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -64.5751 -DE/DX = 0.0 ! ! D19 D(16,2,7,20) -179.0478 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -31.5371 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -156.1528 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 89.2742 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 69.5227 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -55.093 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -169.6659 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) 172.1938 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 47.5781 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -66.9948 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 66.0275 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -99.6737 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 171.1577 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) 5.4565 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -33.2874 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 161.0115 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -57.0953 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) 174.1708 -DE/DX = 0.0 ! ! D37 D(4,3,9,19) 57.3786 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -178.2276 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) 53.0385 -DE/DX = 0.0 ! ! D40 D(11,3,9,19) -63.7537 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 64.5767 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -64.1572 -DE/DX = 0.0 ! ! D43 D(13,3,9,19) 179.0506 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 156.1561 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -89.2716 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 31.5424 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 55.0878 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 169.6602 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -69.5258 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -47.5789 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 66.9934 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) -172.1926 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) -0.0013 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) 101.5774 -DE/DX = 0.0 ! ! D55 D(2,7,9,19) -109.8917 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) -101.5721 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) 0.0066 -DE/DX = 0.0 ! ! D58 D(8,7,9,19) 148.5375 -DE/DX = 0.0 ! ! D59 D(20,7,9,3) 109.8858 -DE/DX = 0.0 ! ! D60 D(20,7,9,10) -148.5355 -DE/DX = 0.0 ! ! D61 D(20,7,9,19) -0.0046 -DE/DX = 0.0 ! ! D62 D(2,7,20,21) 123.8141 -DE/DX = 0.0 ! ! D63 D(8,7,20,21) -141.6042 -DE/DX = 0.0 ! ! D64 D(9,7,20,21) 10.7472 -DE/DX = 0.0 ! ! D65 D(3,9,19,21) -123.8161 -DE/DX = 0.0 ! ! D66 D(7,9,19,21) -10.7397 -DE/DX = 0.0 ! ! D67 D(10,9,19,21) 141.6028 -DE/DX = 0.0 ! ! D68 D(3,13,16,2) -0.0031 -DE/DX = 0.0 ! ! D69 D(3,13,16,17) 124.1753 -DE/DX = 0.0 ! ! D70 D(3,13,16,18) -120.1702 -DE/DX = 0.0 ! ! D71 D(14,13,16,2) -124.1795 -DE/DX = 0.0 ! ! D72 D(14,13,16,17) -0.0011 -DE/DX = 0.0 ! ! D73 D(14,13,16,18) 115.6534 -DE/DX = 0.0 ! ! D74 D(15,13,16,2) 120.1661 -DE/DX = 0.0 ! ! D75 D(15,13,16,17) -115.6554 -DE/DX = 0.0 ! ! D76 D(15,13,16,18) -0.0009 -DE/DX = 0.0 ! ! D77 D(9,19,21,20) 17.3015 -DE/DX = 0.0 ! ! D78 D(9,19,21,22) -102.141 -DE/DX = 0.0 ! ! D79 D(9,19,21,23) 136.1658 -DE/DX = 0.0 ! ! D80 D(7,20,21,19) -17.3044 -DE/DX = 0.0 ! ! D81 D(7,20,21,22) 102.1391 -DE/DX = 0.0 ! ! D82 D(7,20,21,23) -136.169 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.785126 0.704897 1.529674 2 6 0 -1.107952 1.366221 0.359005 3 6 0 -1.107701 -1.366559 0.357422 4 6 0 -0.784998 -0.706542 1.528869 5 1 0 -0.318265 1.244088 2.350071 6 1 0 -0.318056 -1.246597 2.348651 7 6 0 0.716497 0.692215 -0.870893 8 1 0 0.388407 1.347178 -1.666389 9 6 0 0.716440 -0.691184 -0.871601 10 1 0 0.388388 -1.345304 -1.667808 11 1 0 -0.970232 -2.445465 0.304253 12 1 0 -0.970622 2.445206 0.307097 13 6 0 -2.115653 -0.778520 -0.608163 14 1 0 -1.944498 -1.170861 -1.619639 15 1 0 -3.112880 -1.139821 -0.321471 16 6 0 -2.115767 0.779139 -0.607293 17 1 0 -1.944652 1.172660 -1.618317 18 1 0 -3.113062 1.139950 -0.320211 19 8 0 1.780443 -1.143942 -0.095040 20 8 0 1.780437 1.144124 -0.093813 21 6 0 2.578877 -0.000035 0.173094 22 1 0 3.467330 0.000339 -0.483139 23 1 0 2.877836 -0.000588 1.224999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382763 0.000000 3 C 2.401907 2.732781 0.000000 4 C 1.411439 2.401922 1.382768 0.000000 5 H 1.087078 2.145429 3.377771 2.167296 0.000000 6 H 2.167303 3.377787 2.145442 1.087076 2.490685 7 C 2.831564 2.301206 3.012475 3.157510 3.427814 8 H 3.464754 2.518268 3.701151 3.975465 4.079456 9 C 3.157509 3.012593 2.300895 2.831397 3.898085 10 H 3.975468 3.701266 2.517993 3.464620 4.831941 11 H 3.385366 3.814566 1.088927 2.134912 4.268868 12 H 2.134896 1.088927 3.814561 3.385365 2.458047 13 C 2.922529 2.559451 1.514633 2.518478 4.009076 14 H 3.844579 3.324399 2.155759 3.387202 4.922927 15 H 3.499737 3.280706 2.129096 3.005083 4.542030 16 C 2.518481 1.514625 2.559472 2.922565 3.491875 17 H 3.387204 2.155767 3.324404 3.844604 4.289329 18 H 3.005102 2.129084 3.280739 3.499788 3.866800 19 O 3.555284 3.853558 2.931835 3.067554 4.010715 20 O 3.067693 2.932092 3.853372 3.555210 3.222904 21 C 3.695099 3.936233 3.936016 3.694988 3.831515 22 H 4.757226 4.848510 4.848284 4.757116 4.889245 23 H 3.742703 4.301700 4.301519 3.742601 3.609718 6 7 8 9 10 6 H 0.000000 7 C 3.898045 0.000000 8 H 4.831905 1.081403 0.000000 9 C 3.427637 1.383399 2.212287 0.000000 10 H 4.079307 2.212286 2.692483 1.081405 0.000000 11 H 2.458085 3.751141 4.484804 2.702776 2.635379 12 H 4.268863 2.703147 2.635767 3.751326 4.484988 13 C 3.491876 3.202055 3.450906 2.845660 2.777465 14 H 4.289333 3.333551 3.432951 2.805395 2.339894 15 H 3.866781 4.280461 4.500331 3.894562 3.756823 16 C 4.009112 2.845832 2.777633 3.202048 3.450905 17 H 4.922951 2.805563 2.340071 3.333603 3.433026 18 H 4.542080 3.894771 3.757050 4.280440 4.500295 19 O 3.222711 2.259514 3.257696 1.392889 2.109968 20 O 4.010592 1.392855 2.109970 2.259513 3.257685 21 C 3.831343 2.244456 3.161778 2.244493 3.161789 22 H 4.889073 2.862888 3.562838 2.862953 3.562875 23 H 3.609551 3.089358 4.046462 3.089383 4.046473 11 12 13 14 15 11 H 0.000000 12 H 4.890671 0.000000 13 C 2.218828 3.541356 0.000000 14 H 2.505028 4.211494 1.098322 0.000000 15 H 2.585958 4.223361 1.098723 1.746803 0.000000 16 C 3.541361 2.218838 1.557660 2.203788 2.181361 17 H 4.211484 2.505060 2.203805 2.343521 2.897262 18 H 4.223372 2.585974 2.181345 2.897224 2.279771 19 O 3.069139 4.540050 3.946694 4.024961 4.898561 20 O 4.539800 3.069506 4.375001 4.643537 5.404885 21 C 4.312019 4.312320 4.822345 5.004562 5.825788 22 H 5.127758 5.128085 5.638435 5.652541 6.680214 23 H 4.651110 4.651353 5.375927 5.719826 6.291113 16 17 18 19 20 16 C 0.000000 17 H 1.098321 0.000000 18 H 1.098725 1.746806 0.000000 19 O 4.375055 4.643636 5.404930 0.000000 20 O 3.946807 4.025074 4.898736 2.288066 0.000000 21 C 4.822427 5.004666 5.825898 1.420534 1.420509 22 H 5.638521 5.652655 6.680331 2.074991 2.074952 23 H 5.375997 5.719908 6.291214 2.062531 2.062502 21 22 23 21 C 0.000000 22 H 1.104532 0.000000 23 H 1.093564 1.806998 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.813807 -0.705797 1.466717 2 6 0 1.103016 -1.366405 0.286891 3 6 0 1.102742 1.366376 0.286982 4 6 0 0.813668 0.705642 1.466776 5 1 0 0.370595 -1.245492 2.299802 6 1 0 0.370367 1.245193 2.299906 7 6 0 -0.755854 -0.691666 -0.889916 8 1 0 -0.450655 -1.346142 -1.694867 9 6 0 -0.755807 0.691733 -0.889782 10 1 0 -0.450654 1.346341 -1.694646 11 1 0 0.963818 2.445313 0.238423 12 1 0 0.964249 -2.445359 0.238275 13 6 0 2.082663 0.778935 -0.707392 14 1 0 1.882653 1.171891 -1.713321 15 1 0 3.087684 1.140070 -0.449118 16 6 0 2.082789 -0.778725 -0.707475 17 1 0 1.882827 -1.171631 -1.713431 18 1 0 3.087884 -1.139701 -0.449252 19 8 0 -1.797163 1.144008 -0.082833 20 8 0 -1.797139 -1.144059 -0.083001 21 6 0 -2.587611 -0.000070 0.207328 22 1 0 -3.494468 -0.000053 -0.423228 23 1 0 -2.856364 -0.000161 1.267353 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534568 0.9990436 0.9274177 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16815 -19.16814 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18579 -10.18561 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00640 -0.83058 -0.76109 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60784 -0.60673 Alpha occ. eigenvalues -- -0.58530 -0.52881 -0.50067 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45309 -0.45144 -0.43989 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37952 -0.36269 -0.35121 -0.34582 Alpha occ. eigenvalues -- -0.32848 -0.32252 -0.31725 -0.27465 -0.19648 Alpha occ. eigenvalues -- -0.19053 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10931 0.11268 Alpha virt. eigenvalues -- 0.11966 0.13057 0.13383 0.14568 0.15450 Alpha virt. eigenvalues -- 0.16965 0.17164 0.17520 0.18001 0.19723 Alpha virt. eigenvalues -- 0.20300 0.21252 0.24290 0.24318 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32866 0.37585 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50574 0.53041 Alpha virt. eigenvalues -- 0.53411 0.54683 0.57017 0.57365 0.58249 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64669 0.65172 Alpha virt. eigenvalues -- 0.68028 0.69176 0.72548 0.73815 0.74706 Alpha virt. eigenvalues -- 0.76306 0.80486 0.81300 0.82475 0.83567 Alpha virt. eigenvalues -- 0.84783 0.84912 0.85914 0.86661 0.88232 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89726 0.90402 0.91949 Alpha virt. eigenvalues -- 0.95057 0.96227 0.97338 0.98559 1.01133 Alpha virt. eigenvalues -- 1.05343 1.07616 1.12039 1.12969 1.14032 Alpha virt. eigenvalues -- 1.14813 1.19960 1.20299 1.25153 1.28996 Alpha virt. eigenvalues -- 1.31429 1.32934 1.39990 1.41503 1.44139 Alpha virt. eigenvalues -- 1.46297 1.48672 1.53313 1.56394 1.58414 Alpha virt. eigenvalues -- 1.62898 1.64406 1.67979 1.73245 1.74684 Alpha virt. eigenvalues -- 1.75979 1.79219 1.85800 1.87087 1.89384 Alpha virt. eigenvalues -- 1.89863 1.94417 1.96129 1.96314 1.98886 Alpha virt. eigenvalues -- 2.01320 2.01547 2.02323 2.05931 2.07782 Alpha virt. eigenvalues -- 2.09879 2.11355 2.18116 2.18365 2.23787 Alpha virt. eigenvalues -- 2.26190 2.27830 2.27965 2.31629 2.31862 Alpha virt. eigenvalues -- 2.37241 2.41460 2.44861 2.45989 2.46405 Alpha virt. eigenvalues -- 2.48232 2.51089 2.55036 2.59077 2.63365 Alpha virt. eigenvalues -- 2.64876 2.67413 2.69191 2.70153 2.75479 Alpha virt. eigenvalues -- 2.76752 2.80346 2.88871 2.89679 2.94340 Alpha virt. eigenvalues -- 3.13276 3.13758 4.01181 4.12435 4.12773 Alpha virt. eigenvalues -- 4.22310 4.28838 4.36076 4.37991 4.44862 Alpha virt. eigenvalues -- 4.50900 4.60325 4.87096 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16815 -19.16814 -10.28602 -10.23738 -10.23677 1 1 C 1S 0.00003 0.00000 -0.00001 -0.00016 -0.00014 2 2S 0.00008 -0.00003 -0.00003 -0.00021 -0.00032 3 2PX -0.00007 -0.00001 0.00004 0.00009 0.00005 4 2PY -0.00001 0.00000 -0.00001 -0.00005 0.00002 5 2PZ -0.00003 -0.00001 -0.00004 0.00014 0.00014 6 3S -0.00087 0.00043 0.00056 0.00021 0.00042 7 3PX 0.00010 -0.00003 -0.00004 -0.00015 -0.00041 8 3PY -0.00026 0.00013 -0.00012 0.00018 0.00110 9 3PZ 0.00032 -0.00009 -0.00013 -0.00010 0.00054 10 4XX 0.00009 0.00000 -0.00003 -0.00015 -0.00015 11 4YY 0.00005 0.00001 -0.00001 -0.00013 -0.00013 12 4ZZ 0.00004 0.00000 0.00000 -0.00014 -0.00013 13 4XY 0.00001 -0.00001 0.00001 -0.00004 -0.00008 14 4XZ 0.00002 0.00000 -0.00002 0.00003 0.00002 15 4YZ 0.00001 0.00000 0.00000 0.00004 -0.00001 16 2 C 1S -0.00002 0.00000 0.00003 -0.00009 -0.00025 17 2S -0.00013 -0.00002 0.00008 -0.00040 -0.00093 18 2PX -0.00004 -0.00002 -0.00004 0.00006 0.00005 19 2PY 0.00000 -0.00001 0.00004 -0.00007 -0.00013 20 2PZ 0.00003 0.00001 0.00002 -0.00002 -0.00005 21 3S 0.00104 0.00001 -0.00054 0.00143 0.00418 22 3PX 0.00011 0.00010 0.00018 -0.00077 -0.00116 23 3PY 0.00042 -0.00002 -0.00038 0.00028 0.00133 24 3PZ -0.00028 -0.00016 -0.00029 -0.00005 0.00027 25 4XX 0.00003 0.00000 0.00004 -0.00002 -0.00012 26 4YY -0.00001 -0.00001 0.00003 -0.00018 -0.00028 27 4ZZ 0.00000 0.00000 0.00002 -0.00010 -0.00022 28 4XY 0.00001 0.00001 0.00002 -0.00008 -0.00014 29 4XZ -0.00001 0.00000 0.00002 0.00008 0.00009 30 4YZ -0.00002 -0.00001 -0.00002 0.00000 -0.00001 31 3 C 1S 0.00000 -0.00002 0.00003 -0.00009 0.00025 32 2S 0.00004 -0.00013 0.00008 -0.00040 0.00093 33 2PX 0.00000 -0.00005 -0.00004 0.00006 -0.00005 34 2PY 0.00001 0.00001 -0.00004 0.00007 -0.00013 35 2PZ 0.00000 0.00003 0.00002 -0.00002 0.00005 36 3S -0.00045 0.00094 -0.00054 0.00143 -0.00418 37 3PX 0.00004 0.00014 0.00018 -0.00077 0.00116 38 3PY 0.00020 -0.00037 0.00038 -0.00028 0.00133 39 3PZ -0.00002 -0.00032 -0.00029 -0.00005 -0.00027 40 4XX -0.00002 0.00003 0.00004 -0.00002 0.00012 41 4YY -0.00001 -0.00001 0.00003 -0.00018 0.00028 42 4ZZ 0.00000 0.00000 0.00002 -0.00010 0.00022 43 4XY 0.00000 -0.00001 -0.00002 0.00008 -0.00014 44 4XZ 0.00001 -0.00001 0.00002 0.00008 -0.00009 45 4YZ 0.00000 0.00002 0.00002 0.00000 -0.00001 46 4 C 1S -0.00002 0.00002 -0.00001 -0.00016 0.00014 47 2S -0.00006 0.00005 -0.00003 -0.00021 0.00032 48 2PX 0.00002 -0.00007 0.00004 0.00009 -0.00005 49 2PY 0.00000 0.00001 0.00001 0.00005 0.00003 50 2PZ 0.00000 -0.00003 -0.00004 0.00014 -0.00014 51 3S 0.00077 -0.00059 0.00056 0.00021 -0.00042 52 3PX -0.00007 0.00007 -0.00004 -0.00015 0.00041 53 3PY -0.00023 0.00018 0.00012 -0.00018 0.00110 54 3PZ -0.00022 0.00025 -0.00013 -0.00010 -0.00054 55 4XX -0.00004 0.00008 -0.00003 -0.00015 0.00015 56 4YY -0.00002 0.00005 -0.00001 -0.00013 0.00013 57 4ZZ -0.00002 0.00003 0.00000 -0.00014 0.00013 58 4XY 0.00002 0.00000 -0.00001 0.00004 -0.00008 59 4XZ 0.00000 0.00002 -0.00002 0.00003 -0.00002 60 4YZ 0.00001 -0.00001 0.00000 -0.00004 -0.00001 61 5 H 1S 0.00004 -0.00001 -0.00003 0.00005 -0.00002 62 2S -0.00006 0.00001 -0.00005 -0.00014 -0.00013 63 6 H 1S -0.00002 0.00003 -0.00003 0.00005 0.00002 64 2S 0.00003 -0.00005 -0.00005 -0.00014 0.00013 65 7 C 1S 0.00001 -0.00001 -0.00012 0.70173 0.70267 66 2S 0.00026 0.00013 -0.00037 0.03458 0.03563 67 2PX -0.00026 -0.00001 -0.00006 -0.00042 -0.00032 68 2PY -0.00014 -0.00006 -0.00013 -0.00028 0.00007 69 2PZ 0.00022 0.00002 0.00003 0.00052 0.00061 70 3S -0.00208 -0.00025 0.00100 -0.00726 -0.01891 71 3PX 0.00110 -0.00025 -0.00084 -0.00005 -0.00002 72 3PY 0.00066 0.00017 0.00051 0.00056 -0.00447 73 3PZ -0.00102 0.00020 0.00071 -0.00060 -0.00249 74 4XX 0.00010 0.00000 0.00012 -0.00638 -0.00611 75 4YY 0.00012 -0.00009 -0.00003 -0.00642 -0.00590 76 4ZZ 0.00005 -0.00004 -0.00006 -0.00634 -0.00608 77 4XY 0.00006 0.00004 -0.00004 0.00009 -0.00004 78 4XZ -0.00007 0.00000 -0.00017 -0.00020 -0.00020 79 4YZ -0.00006 -0.00004 -0.00001 0.00008 0.00001 80 8 H 1S 0.00007 0.00009 0.00006 -0.00027 -0.00008 81 2S -0.00002 0.00010 0.00031 0.00163 0.00089 82 9 C 1S -0.00001 0.00000 -0.00012 0.70233 -0.70208 83 2S 0.00000 0.00029 -0.00037 0.03461 -0.03560 84 2PX 0.00011 -0.00023 -0.00006 -0.00042 0.00032 85 2PY -0.00001 0.00015 0.00013 0.00028 0.00007 86 2PZ -0.00008 0.00021 0.00003 0.00052 -0.00061 87 3S 0.00068 -0.00198 0.00100 -0.00728 0.01890 88 3PX -0.00071 0.00088 -0.00084 -0.00005 0.00001 89 3PY 0.00014 -0.00066 -0.00051 -0.00055 -0.00447 90 3PZ 0.00063 -0.00083 0.00071 -0.00060 0.00249 91 4XX -0.00004 0.00009 0.00012 -0.00638 0.00611 92 4YY -0.00013 0.00007 -0.00003 -0.00643 0.00589 93 4ZZ -0.00006 0.00003 -0.00006 -0.00635 0.00607 94 4XY -0.00001 -0.00008 0.00004 -0.00009 -0.00004 95 4XZ 0.00003 -0.00006 -0.00017 -0.00020 0.00020 96 4YZ 0.00001 0.00007 0.00001 -0.00008 0.00001 97 10 H 1S 0.00005 0.00010 0.00006 -0.00027 0.00008 98 2S 0.00009 0.00003 0.00031 0.00163 -0.00089 99 11 H 1S 0.00000 0.00000 0.00000 -0.00007 0.00009 100 2S -0.00003 0.00006 -0.00012 -0.00010 0.00006 101 12 H 1S 0.00000 0.00000 0.00000 -0.00007 -0.00009 102 2S 0.00007 0.00000 -0.00012 -0.00010 -0.00006 103 13 C 1S -0.00001 0.00002 -0.00002 -0.00007 0.00005 104 2S -0.00006 0.00012 -0.00005 -0.00009 0.00007 105 2PX 0.00002 0.00000 0.00004 0.00013 -0.00014 106 2PY -0.00001 -0.00002 0.00004 0.00003 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0.00646 14 4XZ 0.00532 15 4YZ 0.01200 16 2 C 1S 1.99262 17 2S 0.70375 18 2PX 0.60225 19 2PY 0.72574 20 2PZ 0.69719 21 3S 0.58677 22 3PX 0.33974 23 3PY 0.24541 24 3PZ 0.24616 25 4XX -0.01607 26 4YY 0.01166 27 4ZZ -0.00554 28 4XY 0.00345 29 4XZ 0.00783 30 4YZ 0.00693 31 3 C 1S 1.99262 32 2S 0.70375 33 2PX 0.60226 34 2PY 0.72574 35 2PZ 0.69718 36 3S 0.58679 37 3PX 0.33970 38 3PY 0.24544 39 3PZ 0.24617 40 4XX -0.01606 41 4YY 0.01166 42 4ZZ -0.00554 43 4XY 0.00345 44 4XZ 0.00783 45 4YZ 0.00693 46 4 C 1S 1.99196 47 2S 0.70788 48 2PX 0.60696 49 2PY 0.74878 50 2PZ 0.72129 51 3S 0.49775 52 3PX 0.40281 53 3PY 0.20002 54 3PZ 0.21532 55 4XX -0.01975 56 4YY 0.00166 57 4ZZ 0.00313 58 4XY 0.00646 59 4XZ 0.00532 60 4YZ 0.01200 61 5 H 1S 0.53326 62 2S 0.34344 63 6 H 1S 0.53326 64 2S 0.34344 65 7 C 1S 1.99220 66 2S 0.70368 67 2PX 0.60645 68 2PY 0.75456 69 2PZ 0.64391 70 3S 0.48906 71 3PX 0.27377 72 3PY 0.17607 73 3PZ 0.24776 74 4XX -0.00674 75 4YY 0.00492 76 4ZZ -0.00146 77 4XY 0.01211 78 4XZ 0.01183 79 4YZ 0.01347 80 8 H 1S 0.52886 81 2S 0.31108 82 9 C 1S 1.99220 83 2S 0.70368 84 2PX 0.60645 85 2PY 0.75458 86 2PZ 0.64390 87 3S 0.48908 88 3PX 0.27375 89 3PY 0.17607 90 3PZ 0.24778 91 4XX -0.00674 92 4YY 0.00492 93 4ZZ -0.00147 94 4XY 0.01211 95 4XZ 0.01183 96 4YZ 0.01347 97 10 H 1S 0.52886 98 2S 0.31107 99 11 H 1S 0.53316 100 2S 0.34211 101 12 H 1S 0.53316 102 2S 0.34212 103 13 C 1S 1.99218 104 2S 0.68146 105 2PX 0.70886 106 2PY 0.68425 107 2PZ 0.71024 108 3S 0.58576 109 3PX 0.31161 110 3PY 0.27243 111 3PZ 0.30475 112 4XX 0.00442 113 4YY -0.00230 114 4ZZ 0.00462 115 4XY 0.00713 116 4XZ 0.00536 117 4YZ 0.00752 118 14 H 1S 0.53342 119 2S 0.33924 120 15 H 1S 0.52925 121 2S 0.32172 122 16 C 1S 1.99218 123 2S 0.68146 124 2PX 0.70887 125 2PY 0.68425 126 2PZ 0.71024 127 3S 0.58576 128 3PX 0.31163 129 3PY 0.27241 130 3PZ 0.30475 131 4XX 0.00442 132 4YY -0.00230 133 4ZZ 0.00462 134 4XY 0.00713 135 4XZ 0.00535 136 4YZ 0.00752 137 17 H 1S 0.53342 138 2S 0.33923 139 18 H 1S 0.52925 140 2S 0.32172 141 19 O 1S 1.99235 142 2S 0.89849 143 2PX 0.90458 144 2PY 0.96624 145 2PZ 1.04404 146 3S 1.01133 147 3PX 0.48631 148 3PY 0.56110 149 3PZ 0.60069 150 4XX 0.00299 151 4YY -0.00142 152 4ZZ -0.00756 153 4XY 0.00877 154 4XZ 0.00463 155 4YZ 0.00583 156 20 O 1S 1.99235 157 2S 0.89849 158 2PX 0.90460 159 2PY 0.96627 160 2PZ 1.04402 161 3S 1.01130 162 3PX 0.48630 163 3PY 0.56110 164 3PZ 0.60066 165 4XX 0.00299 166 4YY -0.00142 167 4ZZ -0.00756 168 4XY 0.00877 169 4XZ 0.00462 170 4YZ 0.00584 171 21 C 1S 1.99194 172 2S 0.71161 173 2PX 0.67628 174 2PY 0.53364 175 2PZ 0.77485 176 3S 0.44898 177 3PX 0.18876 178 3PY 0.10123 179 3PZ 0.28849 180 4XX 0.00761 181 4YY 0.00402 182 4ZZ 0.01050 183 4XY 0.02513 184 4XZ 0.01634 185 4YZ 0.01270 186 22 H 1S 0.54065 187 2S 0.33335 188 23 H 1S 0.54104 189 2S 0.30637 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.863706 0.567581 -0.040450 0.513833 0.366953 -0.050068 2 C 0.567581 4.996714 -0.023077 -0.040454 -0.049075 0.005863 3 C -0.040450 -0.023077 4.996769 0.567557 0.005863 -0.049075 4 C 0.513833 -0.040454 0.567557 4.863741 -0.050069 0.366955 5 H 0.366953 -0.049075 0.005863 -0.050069 0.612030 -0.007056 6 H -0.050068 0.005863 -0.049075 0.366955 -0.007056 0.612024 7 C -0.014269 0.108656 -0.005101 -0.027140 0.000046 0.000247 8 H -0.000242 -0.025378 0.001567 0.001155 -0.000105 0.000012 9 C -0.027133 -0.005091 0.108681 -0.014287 0.000247 0.000046 10 H 0.001155 0.001566 -0.025395 -0.000241 0.000012 -0.000105 11 H 0.007059 0.000197 0.361728 -0.038390 -0.000146 -0.007911 12 H -0.038391 0.361729 0.000197 0.007059 -0.007911 -0.000146 13 C -0.030117 -0.035092 0.371235 -0.024795 -0.000116 0.005622 14 H 0.000899 0.001629 -0.037712 0.003490 0.000016 -0.000185 15 H 0.001827 0.002205 -0.034287 -0.005806 -0.000002 -0.000064 16 C -0.024797 0.371247 -0.035089 -0.030118 0.005622 -0.000116 17 H 0.003489 -0.037706 0.001629 0.000899 -0.000185 0.000016 18 H -0.005806 -0.034292 0.002205 0.001827 -0.000064 -0.000002 19 O 0.002493 -0.000063 -0.020448 0.001624 -0.000013 0.000455 20 O 0.001624 -0.020435 -0.000063 0.002496 0.000455 -0.000013 21 C 0.002093 0.001062 0.001062 0.002094 0.000109 0.000109 22 H 0.000173 -0.000104 -0.000104 0.000173 0.000002 0.000002 23 H -0.000026 0.000222 0.000223 -0.000026 0.000087 0.000087 7 8 9 10 11 12 1 C -0.014269 -0.000242 -0.027133 0.001155 0.007059 -0.038391 2 C 0.108656 -0.025378 -0.005091 0.001566 0.000197 0.361729 3 C -0.005101 0.001567 0.108681 -0.025395 0.361728 0.000197 4 C -0.027140 0.001155 -0.014287 -0.000241 -0.038390 0.007059 5 H 0.000046 -0.000105 0.000247 0.000012 -0.000146 -0.007911 6 H 0.000247 0.000012 0.000046 -0.000105 -0.007911 -0.000146 7 C 4.925840 0.363411 0.511380 -0.045551 0.000945 -0.008921 8 H 0.363411 0.566956 -0.045556 -0.000241 -0.000045 0.000007 9 C 0.511380 -0.045556 4.925889 0.363406 -0.008929 0.000944 10 H -0.045551 -0.000241 0.363406 0.566966 0.000006 -0.000045 11 H 0.000945 -0.000045 -0.008929 0.000006 0.610153 -0.000003 12 H -0.008921 0.000007 0.000944 -0.000045 -0.000003 0.610156 13 C -0.008677 0.000178 -0.016339 -0.002067 -0.053192 0.005215 14 H 0.000464 -0.000511 -0.005289 0.007915 -0.001211 -0.000165 15 H 0.000388 0.000014 0.002107 -0.000275 -0.000542 -0.000109 16 C -0.016321 -0.002065 -0.008675 0.000177 0.005215 -0.053192 17 H -0.005288 0.007911 0.000463 -0.000511 -0.000165 -0.001211 18 H 0.002106 -0.000275 0.000388 0.000014 -0.000109 -0.000542 19 O -0.040901 0.002095 0.232632 -0.034866 0.000695 -0.000014 20 O 0.232651 -0.034868 -0.040901 0.002095 -0.000014 0.000694 21 C -0.062520 0.005511 -0.062518 0.005511 -0.000074 -0.000074 22 H 0.005054 0.000722 0.005053 0.000722 0.000000 0.000000 23 H 0.005088 -0.000316 0.005088 -0.000316 0.000003 0.000003 13 14 15 16 17 18 1 C -0.030117 0.000899 0.001827 -0.024797 0.003489 -0.005806 2 C -0.035092 0.001629 0.002205 0.371247 -0.037706 -0.034292 3 C 0.371235 -0.037712 -0.034287 -0.035089 0.001629 0.002205 4 C -0.024795 0.003490 -0.005806 -0.030118 0.000899 0.001827 5 H -0.000116 0.000016 -0.000002 0.005622 -0.000185 -0.000064 6 H 0.005622 -0.000185 -0.000064 -0.000116 0.000016 -0.000002 7 C -0.008677 0.000464 0.000388 -0.016321 -0.005288 0.002106 8 H 0.000178 -0.000511 0.000014 -0.002065 0.007911 -0.000275 9 C -0.016339 -0.005289 0.002107 -0.008675 0.000463 0.000388 10 H -0.002067 0.007915 -0.000275 0.000177 -0.000511 0.000014 11 H -0.053192 -0.001211 -0.000542 0.005215 -0.000165 -0.000109 12 H 0.005215 -0.000165 -0.000109 -0.053192 -0.001211 -0.000542 13 C 5.075093 0.356909 0.368643 0.329146 -0.028743 -0.035155 14 H 0.356909 0.625251 -0.043448 -0.028746 -0.011487 0.004711 15 H 0.368643 -0.043448 0.601465 -0.035151 0.004711 -0.010679 16 C 0.329146 -0.028746 -0.035151 5.075065 0.356911 0.368645 17 H -0.028743 -0.011487 0.004711 0.356911 0.625242 -0.043450 18 H -0.035155 0.004711 -0.010679 0.368645 -0.043450 0.601473 19 O 0.000367 0.000142 -0.000024 0.000172 -0.000004 -0.000001 20 O 0.000172 -0.000004 -0.000001 0.000366 0.000142 -0.000024 21 C 0.000003 -0.000011 0.000000 0.000003 -0.000011 0.000000 22 H 0.000003 0.000001 0.000000 0.000003 0.000001 0.000000 23 H -0.000003 -0.000001 0.000000 -0.000003 -0.000001 0.000000 19 20 21 22 23 1 C 0.002493 0.001624 0.002093 0.000173 -0.000026 2 C -0.000063 -0.020435 0.001062 -0.000104 0.000222 3 C -0.020448 -0.000063 0.001062 -0.000104 0.000223 4 C 0.001624 0.002496 0.002094 0.000173 -0.000026 5 H -0.000013 0.000455 0.000109 0.000002 0.000087 6 H 0.000455 -0.000013 0.000109 0.000002 0.000087 7 C -0.040901 0.232651 -0.062520 0.005054 0.005088 8 H 0.002095 -0.034868 0.005511 0.000722 -0.000316 9 C 0.232632 -0.040901 -0.062518 0.005053 0.005088 10 H -0.034866 0.002095 0.005511 0.000722 -0.000316 11 H 0.000695 -0.000014 -0.000074 0.000000 0.000003 12 H -0.000014 0.000694 -0.000074 0.000000 0.000003 13 C 0.000367 0.000172 0.000003 0.000003 -0.000003 14 H 0.000142 -0.000004 -0.000011 0.000001 -0.000001 15 H -0.000024 -0.000001 0.000000 0.000000 0.000000 16 C 0.000172 0.000366 0.000003 0.000003 -0.000003 17 H -0.000004 0.000142 -0.000011 0.000001 -0.000001 18 H -0.000001 -0.000024 0.000000 0.000000 0.000000 19 O 8.198913 -0.046028 0.265671 -0.050482 -0.034069 20 O -0.046028 8.198856 0.265673 -0.050484 -0.034069 21 C 0.265671 0.265673 4.653429 0.344914 0.370051 22 H -0.050482 -0.050484 0.344914 0.685982 -0.067630 23 H -0.034069 -0.034069 0.370051 -0.067630 0.603018 Mulliken charges: 1 1 C -0.101587 2 C -0.147903 3 C -0.147915 4 C -0.101577 5 H 0.123302 6 H 0.123304 7 C 0.078411 8 H 0.160063 9 C 0.078395 10 H 0.160066 11 H 0.124730 12 H 0.124721 13 C -0.278290 14 H 0.127343 15 H 0.149028 16 C -0.278301 17 H 0.127349 18 H 0.149028 19 O -0.478348 20 O -0.478318 21 C 0.207909 22 H 0.126001 23 H 0.152589 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021715 2 C -0.023181 3 C -0.023185 4 C 0.021727 7 C 0.238474 9 C 0.238461 13 C -0.001919 16 C -0.001924 19 O -0.478348 20 O -0.478318 21 C 0.486499 Electronic spatial extent (au): = 1485.1756 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1276 Y= 0.0000 Z= -1.0844 Tot= 1.0919 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5561 YY= -66.3028 ZZ= -62.1439 XY= 0.0004 XZ= -2.8230 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4448 YY= -2.3019 ZZ= 1.8571 XY= 0.0004 XZ= -2.8230 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.7744 YYY= 0.0004 ZZZ= -0.9001 XYY= 4.0794 XXY= -0.0017 XXZ= 0.4488 XZZ= -11.0201 YZZ= -0.0013 YYZ= -2.8062 XYZ= 0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.9112 YYYY= -453.5161 ZZZZ= -374.8112 XXXY= 0.0067 XXXZ= -18.8648 YYYX= -0.0017 YYYZ= -0.0011 ZZZX= -10.3965 ZZZY= 0.0016 XXYY= -281.2251 XXZZ= -255.2275 YYZZ= -134.4992 XXYZ= -0.0006 YYXZ= -1.1852 ZZXY= 0.0001 N-N= 6.491455876537D+02 E-N=-2.463399042625D+03 KE= 4.958692892307D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168148 29.026262 2 O -19.168138 29.026358 3 O -10.286018 15.888299 4 O -10.237376 15.880866 5 O -10.236768 15.892190 6 O -10.185785 15.881676 7 O -10.185615 15.887771 8 O -10.184999 15.891233 9 O -10.184983 15.885182 10 O -10.169179 15.876564 11 O -10.168690 15.886139 12 O -1.102109 2.290449 13 O -1.006399 2.783777 14 O -0.830585 1.393776 15 O -0.761091 1.732922 16 O -0.735994 1.473515 17 O -0.729961 1.511912 18 O -0.641462 1.871418 19 O -0.607841 1.695041 20 O -0.606733 1.506822 21 O -0.585296 1.405903 22 O -0.528805 1.344209 23 O -0.500673 1.235726 24 O -0.494695 0.988490 25 O -0.470843 1.372468 26 O -0.453089 1.129574 27 O -0.451444 1.558100 28 O -0.439887 1.455861 29 O -0.408474 1.373779 30 O -0.397520 1.222897 31 O -0.388481 1.334955 32 O -0.379522 1.738421 33 O -0.362690 1.578033 34 O -0.351213 2.029194 35 O -0.345822 1.372087 36 O -0.328478 2.079888 37 O -0.322520 1.475345 38 O -0.317248 1.376129 39 O -0.274646 1.485803 40 O -0.196485 1.364439 41 O -0.190529 1.731171 42 V -0.004622 1.485907 43 V 0.015427 1.609492 44 V 0.081002 0.915258 45 V 0.109308 1.687698 46 V 0.112676 1.183806 47 V 0.119661 0.934110 48 V 0.130575 1.027787 49 V 0.133830 1.168378 50 V 0.145678 1.769740 51 V 0.154504 1.476374 52 V 0.169649 1.340590 53 V 0.171643 1.166301 54 V 0.175196 1.480386 55 V 0.180015 1.673742 56 V 0.197232 1.280061 57 V 0.203000 1.210235 58 V 0.212520 2.247455 59 V 0.242897 1.377369 60 V 0.243184 1.426392 61 V 0.247893 1.298405 62 V 0.305768 1.659872 63 V 0.317432 1.461573 64 V 0.328659 1.784654 65 V 0.375847 2.420389 66 V 0.435524 1.974847 67 V 0.470784 1.836094 68 V 0.482680 1.849433 69 V 0.487323 1.723574 70 V 0.505741 1.943861 71 V 0.530412 2.087847 72 V 0.534114 2.109904 73 V 0.546826 2.682790 74 V 0.570173 2.010545 75 V 0.573646 2.105224 76 V 0.582492 1.893015 77 V 0.582917 2.333000 78 V 0.605967 2.037530 79 V 0.626452 1.941497 80 V 0.646685 2.544741 81 V 0.651716 2.585723 82 V 0.680282 2.396438 83 V 0.691762 2.207328 84 V 0.725480 2.420010 85 V 0.738151 2.502923 86 V 0.747059 2.102148 87 V 0.763055 2.595522 88 V 0.804860 2.689970 89 V 0.813003 2.493170 90 V 0.824749 2.636464 91 V 0.835673 2.550311 92 V 0.847831 2.544039 93 V 0.849116 2.717502 94 V 0.859141 2.467421 95 V 0.866606 2.758919 96 V 0.882324 2.477261 97 V 0.888053 2.763376 98 V 0.891083 2.716596 99 V 0.897257 2.421013 100 V 0.904023 2.640275 101 V 0.919492 2.645949 102 V 0.950568 2.581720 103 V 0.962271 2.723169 104 V 0.973377 2.502449 105 V 0.985593 2.702452 106 V 1.011329 2.626419 107 V 1.053435 2.444047 108 V 1.076159 2.863313 109 V 1.120389 2.670478 110 V 1.129690 2.448562 111 V 1.140316 2.491329 112 V 1.148132 2.912304 113 V 1.199604 2.731461 114 V 1.202989 2.410037 115 V 1.251528 2.443010 116 V 1.289962 2.615644 117 V 1.314292 3.087454 118 V 1.329342 2.513771 119 V 1.399900 2.550924 120 V 1.415025 2.593748 121 V 1.441385 2.613878 122 V 1.462969 2.614743 123 V 1.486719 2.665806 124 V 1.533130 2.751258 125 V 1.563942 2.815403 126 V 1.584136 2.784695 127 V 1.628980 2.826435 128 V 1.644059 2.794712 129 V 1.679785 2.874936 130 V 1.732452 2.883982 131 V 1.746842 2.873350 132 V 1.759791 3.108738 133 V 1.792192 3.008127 134 V 1.857999 3.081154 135 V 1.870866 3.167669 136 V 1.893842 3.375141 137 V 1.898626 3.265913 138 V 1.944165 3.272797 139 V 1.961288 3.454062 140 V 1.963139 3.440217 141 V 1.988862 3.731085 142 V 2.013205 3.677392 143 V 2.015465 3.676524 144 V 2.023230 3.500512 145 V 2.059306 3.569039 146 V 2.077824 3.498471 147 V 2.098788 3.469629 148 V 2.113550 3.535498 149 V 2.181163 3.674583 150 V 2.183651 3.631397 151 V 2.237866 3.551333 152 V 2.261903 3.625800 153 V 2.278301 3.581172 154 V 2.279646 3.534002 155 V 2.316295 3.724543 156 V 2.318620 3.591501 157 V 2.372410 3.754129 158 V 2.414595 3.847211 159 V 2.448608 3.809440 160 V 2.459892 3.794886 161 V 2.464050 3.874333 162 V 2.482320 3.840113 163 V 2.510894 4.035236 164 V 2.550360 3.953500 165 V 2.590765 4.382750 166 V 2.633653 4.414846 167 V 2.648757 4.252941 168 V 2.674129 4.230541 169 V 2.691908 4.389543 170 V 2.701530 4.314754 171 V 2.754789 4.306944 172 V 2.767521 4.287451 173 V 2.803464 4.638603 174 V 2.888706 4.501865 175 V 2.896785 4.660149 176 V 2.943396 4.756905 177 V 3.132760 4.935466 178 V 3.137583 4.878383 179 V 4.011811 10.923721 180 V 4.124349 10.774145 181 V 4.127730 10.127327 182 V 4.223104 10.317835 183 V 4.288384 10.231885 184 V 4.360765 10.435656 185 V 4.379908 10.329789 186 V 4.448624 10.394599 187 V 4.509000 10.502704 188 V 4.603254 10.567465 189 V 4.870964 11.529700 Total kinetic energy from orbitals= 4.958692892307D+02 1|1| IMPERIAL COLLEGE-CHWS-272|FTS|RB3LYP|6-31G(d)|C9H12O2|RW1515|14-N ov-2017|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connecti vity gfprint integral=grid=ultrafine pop=full||Title Card Required||0, 1|C,-0.7851257341,0.7048967231,1.529674145|C,-1.1079520429,1.366221246 2,0.35900475|C,-1.1077005379,-1.3665590407,0.3574219761|C,-0.784997855 9,-0.7065421962,1.5288694093|H,-0.3182647659,1.2440880219,2.3500710953 |H,-0.3180564894,-1.2465966691,2.3486510896|C,0.7164965435,0.692214916 3,-0.8708934512|H,0.3884073008,1.3471782841,-1.6663885344|C,0.71644000 98,-0.6911840024,-0.8716013682|H,0.3883875571,-1.3453040575,-1.6678076 732|H,-0.9702323984,-2.445464919,0.3042526031|H,-0.9706218201,2.445205 6986,0.3070968146|C,-2.1156530244,-0.7785198286,-0.6081627144|H,-1.944 4975023,-1.1708611218,-1.6196393971|H,-3.1128799826,-1.1398206424,-0.3 214714606|C,-2.1157674417,0.7791394535,-0.6072926974|H,-1.9446522749,1 .1726599333,-1.6183165829|H,-3.1130623269,1.1399498977,-0.3202110567|O ,1.7804434561,-1.1439423308,-0.0950402137|O,1.7804370171,1.1441237955, -0.0938125394|C,2.5788772019,-0.0000351934,0.1730938772|H,3.4673299492 ,0.0003393754,-0.4831394562|H,2.877836162,-0.0005883439,1.2249993851|| Version=EM64W-G09RevD.01|State=1-A|HF=-500.4905865|RMSD=8.960e-009|RMS F=3.281e-006|Dipole=-0.0623889,0.0002599,-0.425013|Quadrupole=0.451574 4,-1.7114059,1.2598315,-0.0009859,2.1254167,-0.0015535|PG=C01 [X(C9H12 O2)]||@ IT IS A CAPITAL MISTAKE TO THEORIZE BEFORE ONE HAS DATA. INSENSIBLY ONE BEGINS TO TWIST FACTS TO SUIT THEORIES RATHER THAN THEORIES TO SUIT FACTS. -- SHERLOCK HOLMES Job cpu time: 0 days 0 hours 48 minutes 24.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 14 19:51:54 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) 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=1,11=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: "H:\Uni 3\Comp\Exercise 2\Method 3 Product\endo\B3ELY_ENDO_TS_afteropt.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.7851257341,0.7048967231,1.529674145 C,0,-1.1079520429,1.3662212462,0.35900475 C,0,-1.1077005379,-1.3665590407,0.3574219761 C,0,-0.7849978559,-0.7065421962,1.5288694093 H,0,-0.3182647659,1.2440880219,2.3500710953 H,0,-0.3180564894,-1.2465966691,2.3486510896 C,0,0.7164965435,0.6922149163,-0.8708934512 H,0,0.3884073008,1.3471782841,-1.6663885344 C,0,0.7164400098,-0.6911840024,-0.8716013682 H,0,0.3883875571,-1.3453040575,-1.6678076732 H,0,-0.9702323984,-2.445464919,0.3042526031 H,0,-0.9706218201,2.4452056986,0.3070968146 C,0,-2.1156530244,-0.7785198286,-0.6081627144 H,0,-1.9444975023,-1.1708611218,-1.6196393971 H,0,-3.1128799826,-1.1398206424,-0.3214714606 C,0,-2.1157674417,0.7791394535,-0.6072926974 H,0,-1.9446522749,1.1726599333,-1.6183165829 H,0,-3.1130623269,1.1399498977,-0.3202110567 O,0,1.7804434561,-1.1439423308,-0.0950402137 O,0,1.7804370171,1.1441237955,-0.0938125394 C,0,2.5788772019,-0.0000351934,0.1730938772 H,0,3.4673299492,0.0003393754,-0.4831394562 H,0,2.877836162,-0.0005883439,1.2249993851 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3828 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4114 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0871 calculate D2E/DX2 analytically ! ! R4 R(2,7) 2.3012 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.0889 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.5146 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3828 calculate D2E/DX2 analytically ! ! R8 R(3,9) 2.3009 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.0889 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.5146 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0871 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0814 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.3834 calculate D2E/DX2 analytically ! ! R14 R(7,20) 1.3929 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.0814 calculate D2E/DX2 analytically ! ! R16 R(9,19) 1.3929 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.0983 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.0987 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.5577 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.0983 calculate D2E/DX2 analytically ! ! R21 R(16,18) 1.0987 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.4205 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.4205 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.1045 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.0936 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.5419 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.1305 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 119.7616 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 97.3139 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 119.0 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 120.6697 calculate D2E/DX2 analytically ! ! A7 A(7,2,12) 99.483 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 94.1884 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 115.9492 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 97.3191 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 119.0011 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 120.6685 calculate D2E/DX2 analytically ! ! A13 A(9,3,11) 99.4775 calculate D2E/DX2 analytically ! ! A14 A(9,3,13) 94.1924 calculate D2E/DX2 analytically ! ! A15 A(11,3,13) 115.9476 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.5403 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 119.7624 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 120.1313 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 88.5803 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 107.0457 calculate D2E/DX2 analytically ! ! A21 A(2,7,20) 102.2629 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 127.2484 calculate D2E/DX2 analytically ! ! A23 A(8,7,20) 116.4646 calculate D2E/DX2 analytically ! ! A24 A(9,7,20) 108.9513 calculate D2E/DX2 analytically ! ! A25 A(3,9,7) 107.0548 calculate D2E/DX2 analytically ! ! A26 A(3,9,10) 88.5806 calculate D2E/DX2 analytically ! ! A27 A(3,9,19) 102.2627 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 127.2482 calculate D2E/DX2 analytically ! ! A29 A(7,9,19) 108.9494 calculate D2E/DX2 analytically ! ! A30 A(10,9,19) 116.4616 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 110.1639 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 108.0586 calculate D2E/DX2 analytically ! ! A33 A(3,13,16) 112.8259 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 105.3236 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 110.9618 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 109.1853 calculate D2E/DX2 analytically ! ! A37 A(2,16,13) 112.8249 calculate D2E/DX2 analytically ! ! A38 A(2,16,17) 110.1651 calculate D2E/DX2 analytically ! ! A39 A(2,16,18) 108.0581 calculate D2E/DX2 analytically ! ! A40 A(13,16,17) 110.9631 calculate D2E/DX2 analytically ! ! A41 A(13,16,18) 109.184 calculate D2E/DX2 analytically ! ! A42 A(17,16,18) 105.3238 calculate D2E/DX2 analytically ! ! A43 A(9,19,21) 105.8331 calculate D2E/DX2 analytically ! ! A44 A(7,20,21) 105.8338 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 107.2904 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 109.8913 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 109.5613 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 109.8899 calculate D2E/DX2 analytically ! ! A49 A(20,21,23) 109.5608 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 110.585 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -66.0217 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -171.1549 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 33.2854 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 99.679 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) -5.4542 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -161.0139 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0005 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 165.7557 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -165.7543 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.0009 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) -174.1716 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) 57.0964 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,20) -57.3763 calculate D2E/DX2 analytically ! ! D14 D(12,2,7,8) -53.0404 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) 178.2276 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,20) 63.7548 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 64.1569 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) -64.5751 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,20) -179.0478 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,13) -31.5371 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,17) -156.1528 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,18) 89.2742 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,13) 69.5227 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,17) -55.093 calculate D2E/DX2 analytically ! ! D25 D(7,2,16,18) -169.6659 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,13) 172.1938 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,17) 47.5781 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,18) -66.9948 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 66.0275 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) -99.6737 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) 171.1577 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,6) 5.4565 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,1) -33.2874 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,6) 161.0115 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,7) -57.0953 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,10) 174.1708 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,19) 57.3786 calculate D2E/DX2 analytically ! ! D38 D(11,3,9,7) -178.2276 calculate D2E/DX2 analytically ! ! D39 D(11,3,9,10) 53.0385 calculate D2E/DX2 analytically ! ! D40 D(11,3,9,19) -63.7537 calculate D2E/DX2 analytically ! ! D41 D(13,3,9,7) 64.5767 calculate D2E/DX2 analytically ! ! D42 D(13,3,9,10) -64.1572 calculate D2E/DX2 analytically ! ! D43 D(13,3,9,19) 179.0506 calculate D2E/DX2 analytically ! ! D44 D(4,3,13,14) 156.1561 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,15) -89.2716 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,16) 31.5424 calculate D2E/DX2 analytically ! ! D47 D(9,3,13,14) 55.0878 calculate D2E/DX2 analytically ! ! D48 D(9,3,13,15) 169.6602 calculate D2E/DX2 analytically ! ! D49 D(9,3,13,16) -69.5258 calculate D2E/DX2 analytically ! ! D50 D(11,3,13,14) -47.5789 calculate D2E/DX2 analytically ! ! D51 D(11,3,13,15) 66.9934 calculate D2E/DX2 analytically ! ! D52 D(11,3,13,16) -172.1926 calculate D2E/DX2 analytically ! ! D53 D(2,7,9,3) -0.0013 calculate D2E/DX2 analytically ! ! D54 D(2,7,9,10) 101.5774 calculate D2E/DX2 analytically ! ! D55 D(2,7,9,19) -109.8917 calculate D2E/DX2 analytically ! ! D56 D(8,7,9,3) -101.5721 calculate D2E/DX2 analytically ! ! D57 D(8,7,9,10) 0.0066 calculate D2E/DX2 analytically ! ! D58 D(8,7,9,19) 148.5375 calculate D2E/DX2 analytically ! ! D59 D(20,7,9,3) 109.8858 calculate D2E/DX2 analytically ! ! D60 D(20,7,9,10) -148.5355 calculate D2E/DX2 analytically ! ! D61 D(20,7,9,19) -0.0046 calculate D2E/DX2 analytically ! ! D62 D(2,7,20,21) 123.8141 calculate D2E/DX2 analytically ! ! D63 D(8,7,20,21) -141.6042 calculate D2E/DX2 analytically ! ! D64 D(9,7,20,21) 10.7472 calculate D2E/DX2 analytically ! ! D65 D(3,9,19,21) -123.8161 calculate D2E/DX2 analytically ! ! D66 D(7,9,19,21) -10.7397 calculate D2E/DX2 analytically ! ! D67 D(10,9,19,21) 141.6028 calculate D2E/DX2 analytically ! ! D68 D(3,13,16,2) -0.0031 calculate D2E/DX2 analytically ! ! D69 D(3,13,16,17) 124.1753 calculate D2E/DX2 analytically ! ! D70 D(3,13,16,18) -120.1702 calculate D2E/DX2 analytically ! ! D71 D(14,13,16,2) -124.1795 calculate D2E/DX2 analytically ! ! D72 D(14,13,16,17) -0.0011 calculate D2E/DX2 analytically ! ! D73 D(14,13,16,18) 115.6534 calculate D2E/DX2 analytically ! ! D74 D(15,13,16,2) 120.1661 calculate D2E/DX2 analytically ! ! D75 D(15,13,16,17) -115.6554 calculate D2E/DX2 analytically ! ! D76 D(15,13,16,18) -0.0009 calculate D2E/DX2 analytically ! ! D77 D(9,19,21,20) 17.3015 calculate D2E/DX2 analytically ! ! D78 D(9,19,21,22) -102.141 calculate D2E/DX2 analytically ! ! D79 D(9,19,21,23) 136.1658 calculate D2E/DX2 analytically ! ! D80 D(7,20,21,19) -17.3044 calculate D2E/DX2 analytically ! ! D81 D(7,20,21,22) 102.1391 calculate D2E/DX2 analytically ! ! D82 D(7,20,21,23) -136.169 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.785126 0.704897 1.529674 2 6 0 -1.107952 1.366221 0.359005 3 6 0 -1.107701 -1.366559 0.357422 4 6 0 -0.784998 -0.706542 1.528869 5 1 0 -0.318265 1.244088 2.350071 6 1 0 -0.318056 -1.246597 2.348651 7 6 0 0.716497 0.692215 -0.870893 8 1 0 0.388407 1.347178 -1.666389 9 6 0 0.716440 -0.691184 -0.871601 10 1 0 0.388388 -1.345304 -1.667808 11 1 0 -0.970232 -2.445465 0.304253 12 1 0 -0.970622 2.445206 0.307097 13 6 0 -2.115653 -0.778520 -0.608163 14 1 0 -1.944498 -1.170861 -1.619639 15 1 0 -3.112880 -1.139821 -0.321471 16 6 0 -2.115767 0.779139 -0.607293 17 1 0 -1.944652 1.172660 -1.618317 18 1 0 -3.113062 1.139950 -0.320211 19 8 0 1.780443 -1.143942 -0.095040 20 8 0 1.780437 1.144124 -0.093813 21 6 0 2.578877 -0.000035 0.173094 22 1 0 3.467330 0.000339 -0.483139 23 1 0 2.877836 -0.000588 1.224999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382763 0.000000 3 C 2.401907 2.732781 0.000000 4 C 1.411439 2.401922 1.382768 0.000000 5 H 1.087078 2.145429 3.377771 2.167296 0.000000 6 H 2.167303 3.377787 2.145442 1.087076 2.490685 7 C 2.831564 2.301206 3.012475 3.157510 3.427814 8 H 3.464754 2.518268 3.701151 3.975465 4.079456 9 C 3.157509 3.012593 2.300895 2.831397 3.898085 10 H 3.975468 3.701266 2.517993 3.464620 4.831941 11 H 3.385366 3.814566 1.088927 2.134912 4.268868 12 H 2.134896 1.088927 3.814561 3.385365 2.458047 13 C 2.922529 2.559451 1.514633 2.518478 4.009076 14 H 3.844579 3.324399 2.155759 3.387202 4.922927 15 H 3.499737 3.280706 2.129096 3.005083 4.542030 16 C 2.518481 1.514625 2.559472 2.922565 3.491875 17 H 3.387204 2.155767 3.324404 3.844604 4.289329 18 H 3.005102 2.129084 3.280739 3.499788 3.866800 19 O 3.555284 3.853558 2.931835 3.067554 4.010715 20 O 3.067693 2.932092 3.853372 3.555210 3.222904 21 C 3.695099 3.936233 3.936016 3.694988 3.831515 22 H 4.757226 4.848510 4.848284 4.757116 4.889245 23 H 3.742703 4.301700 4.301519 3.742601 3.609718 6 7 8 9 10 6 H 0.000000 7 C 3.898045 0.000000 8 H 4.831905 1.081403 0.000000 9 C 3.427637 1.383399 2.212287 0.000000 10 H 4.079307 2.212286 2.692483 1.081405 0.000000 11 H 2.458085 3.751141 4.484804 2.702776 2.635379 12 H 4.268863 2.703147 2.635767 3.751326 4.484988 13 C 3.491876 3.202055 3.450906 2.845660 2.777465 14 H 4.289333 3.333551 3.432951 2.805395 2.339894 15 H 3.866781 4.280461 4.500331 3.894562 3.756823 16 C 4.009112 2.845832 2.777633 3.202048 3.450905 17 H 4.922951 2.805563 2.340071 3.333603 3.433026 18 H 4.542080 3.894771 3.757050 4.280440 4.500295 19 O 3.222711 2.259514 3.257696 1.392889 2.109968 20 O 4.010592 1.392855 2.109970 2.259513 3.257685 21 C 3.831343 2.244456 3.161778 2.244493 3.161789 22 H 4.889073 2.862888 3.562838 2.862953 3.562875 23 H 3.609551 3.089358 4.046462 3.089383 4.046473 11 12 13 14 15 11 H 0.000000 12 H 4.890671 0.000000 13 C 2.218828 3.541356 0.000000 14 H 2.505028 4.211494 1.098322 0.000000 15 H 2.585958 4.223361 1.098723 1.746803 0.000000 16 C 3.541361 2.218838 1.557660 2.203788 2.181361 17 H 4.211484 2.505060 2.203805 2.343521 2.897262 18 H 4.223372 2.585974 2.181345 2.897224 2.279771 19 O 3.069139 4.540050 3.946694 4.024961 4.898561 20 O 4.539800 3.069506 4.375001 4.643537 5.404885 21 C 4.312019 4.312320 4.822345 5.004562 5.825788 22 H 5.127758 5.128085 5.638435 5.652541 6.680214 23 H 4.651110 4.651353 5.375927 5.719826 6.291113 16 17 18 19 20 16 C 0.000000 17 H 1.098321 0.000000 18 H 1.098725 1.746806 0.000000 19 O 4.375055 4.643636 5.404930 0.000000 20 O 3.946807 4.025074 4.898736 2.288066 0.000000 21 C 4.822427 5.004666 5.825898 1.420534 1.420509 22 H 5.638521 5.652655 6.680331 2.074991 2.074952 23 H 5.375997 5.719908 6.291214 2.062531 2.062502 21 22 23 21 C 0.000000 22 H 1.104532 0.000000 23 H 1.093564 1.806998 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.813807 -0.705797 1.466717 2 6 0 1.103016 -1.366405 0.286891 3 6 0 1.102742 1.366376 0.286982 4 6 0 0.813668 0.705642 1.466776 5 1 0 0.370595 -1.245492 2.299802 6 1 0 0.370367 1.245193 2.299906 7 6 0 -0.755854 -0.691666 -0.889916 8 1 0 -0.450655 -1.346142 -1.694867 9 6 0 -0.755807 0.691733 -0.889782 10 1 0 -0.450654 1.346341 -1.694646 11 1 0 0.963818 2.445313 0.238423 12 1 0 0.964249 -2.445359 0.238275 13 6 0 2.082663 0.778935 -0.707392 14 1 0 1.882653 1.171891 -1.713321 15 1 0 3.087684 1.140070 -0.449118 16 6 0 2.082789 -0.778725 -0.707475 17 1 0 1.882827 -1.171631 -1.713431 18 1 0 3.087884 -1.139701 -0.449252 19 8 0 -1.797163 1.144008 -0.082833 20 8 0 -1.797139 -1.144059 -0.083001 21 6 0 -2.587611 -0.000070 0.207328 22 1 0 -3.494468 -0.000053 -0.423228 23 1 0 -2.856364 -0.000161 1.267353 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534568 0.9990436 0.9274177 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.537872866645 -1.333762514901 2.771693837020 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 1.537872866645 -1.333762514901 2.771693837020 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 1.537872866645 -1.333762514901 2.771693837020 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.537872866645 -1.333762514901 2.771693837020 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 2.084398952878 -2.582130876575 0.542146277954 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 2.084398952878 -2.582130876575 0.542146277954 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 2.084398952878 -2.582130876575 0.542146277954 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 2.084398952878 -2.582130876575 0.542146277954 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 2.083879832533 2.582076306109 0.542316710766 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 C3 Shell 10 SP 3 bf 32 - 35 2.083879832533 2.582076306109 0.542316710766 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 C3 Shell 11 SP 1 bf 36 - 39 2.083879832533 2.582076306109 0.542316710766 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 2.083879832533 2.582076306109 0.542316710766 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 1.537609253830 1.333470925072 2.771805823989 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 C4 Shell 14 SP 3 bf 47 - 50 1.537609253830 1.333470925072 2.771805823989 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 C4 Shell 15 SP 1 bf 51 - 54 1.537609253830 1.333470925072 2.771805823989 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 1.537609253830 1.333470925072 2.771805823989 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 0.700323699100 -2.353639106098 4.345995161587 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 0.700323699100 -2.353639106098 4.345995161587 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 0.699891355457 2.353073600695 4.346191961520 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 64 - 64 0.699891355457 2.353073600695 4.346191961520 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 -1.428357378273 -1.307060015839 -1.681696837461 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 22 SP 3 bf 66 - 69 -1.428357378273 -1.307060015839 -1.681696837461 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 23 SP 1 bf 70 - 73 -1.428357378273 -1.307060015839 -1.681696837461 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 -1.428357378273 -1.307060015839 -1.681696837461 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 -0.851613840464 -2.543839420866 -3.202834925775 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 -0.851613840464 -2.543839420866 -3.202834925775 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 27 S 6 bf 82 - 82 -1.428267838846 1.307185403799 -1.681444217292 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 28 SP 3 bf 83 - 86 -1.428267838846 1.307185403799 -1.681444217292 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 29 SP 1 bf 87 - 90 -1.428267838846 1.307185403799 -1.681444217292 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 30 D 1 bf 91 - 96 -1.428267838846 1.307185403799 -1.681444217292 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -0.851612353159 2.544215511911 -3.202416453903 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 -0.851612353159 2.544215511911 -3.202416453903 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 1.821351852694 4.620971339896 0.450553893486 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 1.821351852694 4.620971339896 0.450553893486 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 1.822166894486 -4.621058285534 0.450274127417 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 1.822166894486 -4.621058285534 0.450274127417 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 37 S 6 bf 103 - 103 3.935661898551 1.471973112185 -1.336778088898 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 C13 Shell 38 SP 3 bf 104 - 107 3.935661898551 1.471973112185 -1.336778088898 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 C13 Shell 39 SP 1 bf 108 - 111 3.935661898551 1.471973112185 -1.336778088898 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 40 D 1 bf 112 - 117 3.935661898551 1.471973112185 -1.336778088898 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 41 S 3 bf 118 - 118 3.557698847596 2.214552146317 -3.237708142151 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 42 S 1 bf 119 - 119 3.557698847596 2.214552146317 -3.237708142151 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 43 S 3 bf 120 - 120 5.834876356794 2.154420179205 -0.848709948779 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 44 S 1 bf 121 - 121 5.834876356794 2.154420179205 -0.848709948779 0.1612777588D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 3.935901391895 -1.471576792608 -1.336934398708 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 C16 Shell 46 SP 3 bf 123 - 126 3.935901391895 -1.471576792608 -1.336934398708 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 C16 Shell 47 SP 1 bf 127 - 130 3.935901391895 -1.471576792608 -1.336934398708 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 3.935901391895 -1.471576792608 -1.336934398708 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 49 S 3 bf 137 - 137 3.558027106869 -2.214061532609 -3.237916191004 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 50 S 1 bf 138 - 138 3.558027106869 -2.214061532609 -3.237916191004 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 5.835254293089 -2.153722435594 -0.848963973071 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 5.835254293089 -2.153722435594 -0.848963973071 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 -3.396145185106 2.161861470867 -0.156532509866 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 O19 Shell 54 SP 3 bf 142 - 145 -3.396145185106 2.161861470867 -0.156532509866 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 O19 Shell 55 SP 1 bf 146 - 149 -3.396145185106 2.161861470867 -0.156532509866 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 -3.396145185106 2.161861470867 -0.156532509866 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 -3.396101420568 -2.161957492338 -0.156848404098 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 O20 Shell 58 SP 3 bf 157 - 160 -3.396101420568 -2.161957492338 -0.156848404098 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 O20 Shell 59 SP 1 bf 161 - 164 -3.396101420568 -2.161957492338 -0.156848404098 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 -3.396101420568 -2.161957492338 -0.156848404098 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 -4.889875479230 -0.000132240686 0.391793550920 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 C21 Shell 62 SP 3 bf 172 - 175 -4.889875479230 -0.000132240686 0.391793550920 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 C21 Shell 63 SP 1 bf 176 - 179 -4.889875479230 -0.000132240686 0.391793550920 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 -4.889875479230 -0.000132240686 0.391793550920 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -6.603586596029 -0.000100255507 -0.799785153609 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 -6.603586596029 -0.000100255507 -0.799785153609 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -5.397745770940 -0.000303409388 2.394951006256 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 -5.397745770940 -0.000303409388 2.394951006256 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1455876537 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= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Uni 3\Comp\Exercise 2\Method 3 Product\endo\B3ELY_ENDO_TS_afteropt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164758057. 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) = -500.490586534 A.U. after 1 cycles NFock= 1 Conv=0.71D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 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. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.28D+02 6.57D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.61D+01 8.84D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.78D-01 8.97D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.86D-04 4.58D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.07D-06 1.41D-04. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.23D-10 2.84D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.83D-13 1.02D-07. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.39D-16 3.50D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 403 with 72 vectors. Isotropic polarizability for W= 0.000000 101.59 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16815 -19.16814 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18578 -10.18561 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00640 -0.83058 -0.76109 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60784 -0.60673 Alpha occ. eigenvalues -- -0.58530 -0.52881 -0.50067 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45309 -0.45144 -0.43989 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37952 -0.36269 -0.35121 -0.34582 Alpha occ. eigenvalues -- -0.32848 -0.32252 -0.31725 -0.27465 -0.19648 Alpha occ. eigenvalues -- -0.19053 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10931 0.11268 Alpha virt. eigenvalues -- 0.11966 0.13057 0.13383 0.14568 0.15450 Alpha virt. eigenvalues -- 0.16965 0.17164 0.17520 0.18001 0.19723 Alpha virt. eigenvalues -- 0.20300 0.21252 0.24290 0.24318 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32866 0.37585 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50574 0.53041 Alpha virt. eigenvalues -- 0.53411 0.54683 0.57017 0.57365 0.58249 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64669 0.65172 Alpha virt. eigenvalues -- 0.68028 0.69176 0.72548 0.73815 0.74706 Alpha virt. eigenvalues -- 0.76306 0.80486 0.81300 0.82475 0.83567 Alpha virt. eigenvalues -- 0.84783 0.84912 0.85914 0.86661 0.88232 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89726 0.90402 0.91949 Alpha virt. eigenvalues -- 0.95057 0.96227 0.97338 0.98559 1.01133 Alpha virt. eigenvalues -- 1.05343 1.07616 1.12039 1.12969 1.14032 Alpha virt. eigenvalues -- 1.14813 1.19960 1.20299 1.25153 1.28996 Alpha virt. eigenvalues -- 1.31429 1.32934 1.39990 1.41503 1.44139 Alpha virt. eigenvalues -- 1.46297 1.48672 1.53313 1.56394 1.58414 Alpha virt. eigenvalues -- 1.62898 1.64406 1.67979 1.73245 1.74684 Alpha virt. eigenvalues -- 1.75979 1.79219 1.85800 1.87087 1.89384 Alpha virt. eigenvalues -- 1.89863 1.94417 1.96129 1.96314 1.98886 Alpha virt. eigenvalues -- 2.01320 2.01547 2.02323 2.05931 2.07782 Alpha virt. eigenvalues -- 2.09879 2.11355 2.18116 2.18365 2.23787 Alpha virt. eigenvalues -- 2.26190 2.27830 2.27965 2.31629 2.31862 Alpha virt. eigenvalues -- 2.37241 2.41460 2.44861 2.45989 2.46405 Alpha virt. eigenvalues -- 2.48232 2.51089 2.55036 2.59077 2.63365 Alpha virt. eigenvalues -- 2.64876 2.67413 2.69191 2.70153 2.75479 Alpha virt. eigenvalues -- 2.76752 2.80346 2.88871 2.89679 2.94340 Alpha virt. eigenvalues -- 3.13276 3.13758 4.01181 4.12435 4.12773 Alpha virt. eigenvalues -- 4.22310 4.28838 4.36076 4.37991 4.44862 Alpha virt. eigenvalues -- 4.50900 4.60325 4.87096 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16815 -19.16814 -10.28602 -10.23738 -10.23677 1 1 C 1S 0.00003 0.00000 -0.00001 -0.00016 -0.00014 2 2S 0.00007 -0.00003 -0.00003 -0.00021 -0.00032 3 2PX -0.00007 -0.00001 0.00004 0.00009 0.00005 4 2PY -0.00001 0.00000 -0.00001 -0.00005 0.00002 5 2PZ -0.00003 -0.00001 -0.00004 0.00014 0.00014 6 3S -0.00086 0.00044 0.00056 0.00021 0.00042 7 3PX 0.00010 -0.00003 -0.00004 -0.00015 -0.00041 8 3PY -0.00026 0.00013 -0.00012 0.00018 0.00110 9 3PZ 0.00032 -0.00010 -0.00013 -0.00010 0.00054 10 4XX 0.00009 0.00000 -0.00003 -0.00015 -0.00015 11 4YY 0.00005 0.00001 -0.00001 -0.00013 -0.00013 12 4ZZ 0.00004 0.00000 0.00000 -0.00014 -0.00013 13 4XY 0.00001 -0.00001 0.00001 -0.00004 -0.00008 14 4XZ 0.00002 0.00000 -0.00002 0.00003 0.00002 15 4YZ 0.00001 0.00000 0.00000 0.00004 -0.00001 16 2 C 1S -0.00002 0.00000 0.00003 -0.00009 -0.00025 17 2S -0.00013 -0.00002 0.00008 -0.00040 -0.00093 18 2PX -0.00005 -0.00002 -0.00004 0.00006 0.00005 19 2PY 0.00000 -0.00001 0.00004 -0.00007 -0.00013 20 2PZ 0.00003 0.00001 0.00002 -0.00002 -0.00005 21 3S 0.00104 -0.00001 -0.00054 0.00143 0.00418 22 3PX 0.00011 0.00010 0.00018 -0.00077 -0.00116 23 3PY 0.00042 -0.00003 -0.00038 0.00028 0.00133 24 3PZ -0.00028 -0.00016 -0.00029 -0.00005 0.00027 25 4XX 0.00003 0.00000 0.00004 -0.00002 -0.00012 26 4YY -0.00001 -0.00001 0.00003 -0.00018 -0.00028 27 4ZZ 0.00000 0.00000 0.00002 -0.00010 -0.00022 28 4XY 0.00001 0.00001 0.00002 -0.00008 -0.00014 29 4XZ -0.00001 0.00000 0.00002 0.00008 0.00009 30 4YZ -0.00002 -0.00001 -0.00002 0.00000 -0.00001 31 3 C 1S 0.00000 -0.00002 0.00003 -0.00009 0.00025 32 2S 0.00004 -0.00013 0.00008 -0.00040 0.00093 33 2PX 0.00000 -0.00005 -0.00004 0.00006 -0.00005 34 2PY 0.00001 0.00001 -0.00004 0.00007 -0.00013 35 2PZ 0.00000 0.00003 0.00002 -0.00002 0.00005 36 3S -0.00043 0.00094 -0.00054 0.00143 -0.00418 37 3PX 0.00004 0.00014 0.00018 -0.00077 0.00116 38 3PY 0.00020 -0.00037 0.00038 -0.00028 0.00133 39 3PZ -0.00003 -0.00032 -0.00029 -0.00005 -0.00027 40 4XX -0.00002 0.00003 0.00004 -0.00002 0.00012 41 4YY -0.00001 -0.00001 0.00003 -0.00018 0.00028 42 4ZZ 0.00000 0.00000 0.00002 -0.00010 0.00022 43 4XY 0.00000 -0.00001 -0.00002 0.00008 -0.00014 44 4XZ 0.00001 -0.00001 0.00002 0.00008 -0.00009 45 4YZ 0.00000 0.00002 0.00002 0.00000 -0.00001 46 4 C 1S -0.00002 0.00002 -0.00001 -0.00016 0.00014 47 2S -0.00006 0.00006 -0.00003 -0.00021 0.00032 48 2PX 0.00002 -0.00007 0.00004 0.00009 -0.00005 49 2PY 0.00000 0.00001 0.00001 0.00005 0.00002 50 2PZ 0.00000 -0.00003 -0.00004 0.00014 -0.00014 51 3S 0.00076 -0.00060 0.00056 0.00021 -0.00042 52 3PX -0.00007 0.00007 -0.00004 -0.00015 0.00041 53 3PY -0.00022 0.00018 0.00012 -0.00018 0.00110 54 3PZ -0.00022 0.00025 -0.00013 -0.00010 -0.00054 55 4XX -0.00004 0.00008 -0.00003 -0.00015 0.00015 56 4YY -0.00002 0.00005 -0.00001 -0.00013 0.00013 57 4ZZ -0.00002 0.00003 0.00000 -0.00014 0.00013 58 4XY 0.00002 0.00000 -0.00001 0.00004 -0.00008 59 4XZ 0.00000 0.00002 -0.00002 0.00003 -0.00002 60 4YZ 0.00001 -0.00001 0.00000 -0.00004 -0.00001 61 5 H 1S 0.00004 -0.00001 -0.00003 0.00005 -0.00002 62 2S -0.00006 0.00001 -0.00005 -0.00014 -0.00013 63 6 H 1S -0.00002 0.00003 -0.00003 0.00005 0.00002 64 2S 0.00003 -0.00005 -0.00005 -0.00014 0.00013 65 7 C 1S 0.00001 -0.00001 -0.00012 0.70195 0.70246 66 2S 0.00027 0.00012 -0.00037 0.03460 0.03562 67 2PX -0.00026 0.00000 -0.00006 -0.00042 -0.00032 68 2PY -0.00014 -0.00006 -0.00013 -0.00028 0.00007 69 2PZ 0.00022 0.00002 0.00003 0.00052 0.00061 70 3S -0.00208 -0.00022 0.00100 -0.00727 -0.01891 71 3PX 0.00110 -0.00027 -0.00084 -0.00005 -0.00002 72 3PY 0.00066 0.00016 0.00051 0.00055 -0.00447 73 3PZ -0.00101 0.00022 0.00071 -0.00060 -0.00249 74 4XX 0.00010 0.00000 0.00012 -0.00638 -0.00611 75 4YY 0.00011 -0.00009 -0.00003 -0.00643 -0.00590 76 4ZZ 0.00005 -0.00004 -0.00006 -0.00634 -0.00607 77 4XY 0.00007 0.00004 -0.00004 0.00009 -0.00004 78 4XZ -0.00007 0.00000 -0.00017 -0.00020 -0.00020 79 4YZ -0.00006 -0.00004 -0.00001 0.00008 0.00001 80 8 H 1S 0.00007 0.00009 0.00006 -0.00027 -0.00008 81 2S -0.00002 0.00010 0.00031 0.00163 0.00089 82 9 C 1S -0.00001 0.00000 -0.00012 0.70212 -0.70229 83 2S 0.00000 0.00029 -0.00037 0.03460 -0.03561 84 2PX 0.00010 -0.00024 -0.00006 -0.00042 0.00032 85 2PY -0.00001 0.00015 0.00013 0.00028 0.00007 86 2PZ -0.00007 0.00021 0.00003 0.00052 -0.00061 87 3S 0.00066 -0.00199 0.00100 -0.00727 0.01891 88 3PX -0.00069 0.00089 -0.00084 -0.00005 0.00002 89 3PY 0.00013 -0.00067 -0.00051 -0.00055 -0.00447 90 3PZ 0.00061 -0.00084 0.00071 -0.00060 0.00249 91 4XX -0.00004 0.00009 0.00012 -0.00638 0.00611 92 4YY -0.00013 0.00007 -0.00003 -0.00643 0.00590 93 4ZZ -0.00006 0.00003 -0.00006 -0.00635 0.00607 94 4XY -0.00001 -0.00008 0.00004 -0.00009 -0.00004 95 4XZ 0.00003 -0.00007 -0.00017 -0.00020 0.00020 96 4YZ 0.00001 0.00007 0.00001 -0.00008 0.00001 97 10 H 1S 0.00005 0.00010 0.00006 -0.00027 0.00008 98 2S 0.00010 0.00003 0.00031 0.00163 -0.00089 99 11 H 1S 0.00000 0.00000 0.00000 -0.00007 0.00009 100 2S -0.00003 0.00006 -0.00012 -0.00010 0.00006 101 12 H 1S 0.00000 0.00000 0.00000 -0.00007 -0.00009 102 2S 0.00007 0.00000 -0.00012 -0.00010 -0.00006 103 13 C 1S -0.00001 0.00002 -0.00002 -0.00007 0.00005 104 2S -0.00005 0.00012 -0.00005 -0.00009 0.00007 105 2PX 0.00002 0.00000 0.00004 0.00013 -0.00014 106 2PY -0.00001 -0.00002 0.00004 0.00003 0.00001 107 2PZ 0.00001 -0.00002 0.00000 0.00005 0.00002 108 3S 0.00043 -0.00086 0.00003 0.00021 0.00052 109 3PX -0.00025 0.00040 -0.00022 -0.00031 0.00031 110 3PY -0.00017 0.00003 -0.00017 0.00004 -0.00019 111 3PZ 0.00004 -0.00017 0.00006 -0.00029 0.00052 112 4XX -0.00001 0.00001 -0.00002 -0.00005 0.00006 113 4YY 0.00000 0.00003 -0.00003 -0.00005 0.00005 114 4ZZ -0.00001 0.00002 -0.00002 -0.00003 0.00003 115 4XY 0.00001 0.00001 0.00000 -0.00003 -0.00001 116 4XZ -0.00001 0.00003 -0.00002 0.00002 -0.00001 117 4YZ 0.00000 0.00000 -0.00001 0.00002 -0.00005 118 14 H 1S -0.00003 0.00006 -0.00002 -0.00003 0.00004 119 2S 0.00002 -0.00002 0.00007 -0.00036 0.00027 120 15 H 1S 0.00001 0.00001 0.00002 0.00000 -0.00004 121 2S 0.00007 -0.00007 0.00011 0.00031 -0.00036 122 16 C 1S 0.00003 0.00000 -0.00002 -0.00007 -0.00005 123 2S 0.00013 0.00000 -0.00005 -0.00009 -0.00007 124 2PX -0.00001 0.00001 0.00004 0.00013 0.00014 125 2PY 0.00001 0.00002 -0.00004 -0.00003 0.00001 126 2PZ -0.00002 0.00000 0.00000 0.00005 -0.00002 127 3S -0.00096 0.00004 0.00003 0.00021 -0.00052 128 3PX 0.00047 -0.00007 -0.00022 -0.00031 -0.00031 129 3PY -0.00009 0.00014 0.00017 -0.00004 -0.00019 130 3PZ -0.00017 -0.00003 0.00006 -0.00029 -0.00052 131 4XX 0.00001 -0.00001 -0.00002 -0.00005 -0.00006 132 4YY 0.00002 0.00001 -0.00003 -0.00005 -0.00004 133 4ZZ 0.00002 0.00000 -0.00002 -0.00003 -0.00003 134 4XY 0.00000 -0.00001 0.00000 0.00003 -0.00001 135 4XZ 0.00003 0.00001 -0.00002 0.00002 0.00001 136 4YZ 0.00000 0.00000 0.00001 -0.00002 -0.00005 137 17 H 1S 0.00007 -0.00001 -0.00002 -0.00003 -0.00004 138 2S -0.00003 0.00001 0.00007 -0.00036 -0.00027 139 18 H 1S 0.00001 0.00001 0.00002 0.00000 0.00004 140 2S -0.00009 0.00004 0.00011 0.00031 0.00036 141 19 O 1S -0.20830 0.97061 -0.00006 -0.00003 0.00013 142 2S -0.00533 0.02519 0.00005 0.00011 0.00031 143 2PX -0.00004 0.00012 0.00010 -0.00010 0.00007 144 2PY 0.00021 -0.00085 0.00000 -0.00004 -0.00003 145 2PZ 0.00007 -0.00031 -0.00005 0.00003 -0.00003 146 3S 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0.33923 139 18 H 1S 0.52925 140 2S 0.32172 141 19 O 1S 1.99235 142 2S 0.89849 143 2PX 0.90458 144 2PY 0.96624 145 2PZ 1.04404 146 3S 1.01133 147 3PX 0.48631 148 3PY 0.56110 149 3PZ 0.60069 150 4XX 0.00299 151 4YY -0.00142 152 4ZZ -0.00756 153 4XY 0.00877 154 4XZ 0.00463 155 4YZ 0.00583 156 20 O 1S 1.99235 157 2S 0.89849 158 2PX 0.90460 159 2PY 0.96627 160 2PZ 1.04402 161 3S 1.01130 162 3PX 0.48630 163 3PY 0.56110 164 3PZ 0.60066 165 4XX 0.00299 166 4YY -0.00142 167 4ZZ -0.00756 168 4XY 0.00877 169 4XZ 0.00462 170 4YZ 0.00584 171 21 C 1S 1.99194 172 2S 0.71161 173 2PX 0.67628 174 2PY 0.53364 175 2PZ 0.77485 176 3S 0.44898 177 3PX 0.18876 178 3PY 0.10123 179 3PZ 0.28849 180 4XX 0.00761 181 4YY 0.00402 182 4ZZ 0.01050 183 4XY 0.02513 184 4XZ 0.01634 185 4YZ 0.01270 186 22 H 1S 0.54065 187 2S 0.33335 188 23 H 1S 0.54104 189 2S 0.30637 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.863707 0.567581 -0.040450 0.513832 0.366953 -0.050068 2 C 0.567581 4.996714 -0.023077 -0.040454 -0.049075 0.005863 3 C -0.040450 -0.023077 4.996767 0.567557 0.005863 -0.049075 4 C 0.513832 -0.040454 0.567557 4.863741 -0.050069 0.366955 5 H 0.366953 -0.049075 0.005863 -0.050069 0.612030 -0.007056 6 H -0.050068 0.005863 -0.049075 0.366955 -0.007056 0.612024 7 C -0.014269 0.108656 -0.005101 -0.027140 0.000046 0.000247 8 H -0.000242 -0.025378 0.001567 0.001155 -0.000105 0.000012 9 C -0.027134 -0.005091 0.108681 -0.014287 0.000247 0.000046 10 H 0.001155 0.001566 -0.025395 -0.000241 0.000012 -0.000105 11 H 0.007059 0.000197 0.361728 -0.038390 -0.000146 -0.007911 12 H -0.038391 0.361729 0.000197 0.007059 -0.007911 -0.000146 13 C -0.030117 -0.035092 0.371235 -0.024795 -0.000116 0.005622 14 H 0.000899 0.001629 -0.037712 0.003490 0.000016 -0.000185 15 H 0.001827 0.002205 -0.034287 -0.005806 -0.000002 -0.000064 16 C -0.024797 0.371247 -0.035089 -0.030118 0.005622 -0.000116 17 H 0.003489 -0.037706 0.001629 0.000899 -0.000185 0.000016 18 H -0.005806 -0.034292 0.002205 0.001827 -0.000064 -0.000002 19 O 0.002493 -0.000063 -0.020448 0.001624 -0.000013 0.000455 20 O 0.001624 -0.020435 -0.000063 0.002496 0.000455 -0.000013 21 C 0.002093 0.001062 0.001062 0.002094 0.000109 0.000109 22 H 0.000173 -0.000104 -0.000104 0.000173 0.000002 0.000002 23 H -0.000026 0.000222 0.000223 -0.000026 0.000087 0.000087 7 8 9 10 11 12 1 C -0.014269 -0.000242 -0.027134 0.001155 0.007059 -0.038391 2 C 0.108656 -0.025378 -0.005091 0.001566 0.000197 0.361729 3 C -0.005101 0.001567 0.108681 -0.025395 0.361728 0.000197 4 C -0.027140 0.001155 -0.014287 -0.000241 -0.038390 0.007059 5 H 0.000046 -0.000105 0.000247 0.000012 -0.000146 -0.007911 6 H 0.000247 0.000012 0.000046 -0.000105 -0.007911 -0.000146 7 C 4.925842 0.363411 0.511380 -0.045551 0.000945 -0.008921 8 H 0.363411 0.566956 -0.045556 -0.000241 -0.000045 0.000007 9 C 0.511380 -0.045556 4.925888 0.363406 -0.008929 0.000944 10 H -0.045551 -0.000241 0.363406 0.566966 0.000006 -0.000045 11 H 0.000945 -0.000045 -0.008929 0.000006 0.610154 -0.000003 12 H -0.008921 0.000007 0.000944 -0.000045 -0.000003 0.610156 13 C -0.008677 0.000178 -0.016339 -0.002067 -0.053192 0.005215 14 H 0.000464 -0.000511 -0.005289 0.007915 -0.001211 -0.000165 15 H 0.000388 0.000014 0.002107 -0.000275 -0.000542 -0.000109 16 C -0.016321 -0.002065 -0.008675 0.000177 0.005215 -0.053192 17 H -0.005288 0.007911 0.000463 -0.000511 -0.000165 -0.001211 18 H 0.002106 -0.000275 0.000388 0.000014 -0.000109 -0.000542 19 O -0.040901 0.002095 0.232632 -0.034866 0.000695 -0.000014 20 O 0.232651 -0.034868 -0.040901 0.002095 -0.000014 0.000694 21 C -0.062520 0.005511 -0.062518 0.005511 -0.000074 -0.000074 22 H 0.005054 0.000722 0.005053 0.000722 0.000000 0.000000 23 H 0.005088 -0.000316 0.005088 -0.000316 0.000003 0.000003 13 14 15 16 17 18 1 C -0.030117 0.000899 0.001827 -0.024797 0.003489 -0.005806 2 C -0.035092 0.001629 0.002205 0.371247 -0.037706 -0.034292 3 C 0.371235 -0.037712 -0.034287 -0.035089 0.001629 0.002205 4 C -0.024795 0.003490 -0.005806 -0.030118 0.000899 0.001827 5 H -0.000116 0.000016 -0.000002 0.005622 -0.000185 -0.000064 6 H 0.005622 -0.000185 -0.000064 -0.000116 0.000016 -0.000002 7 C -0.008677 0.000464 0.000388 -0.016321 -0.005288 0.002106 8 H 0.000178 -0.000511 0.000014 -0.002065 0.007911 -0.000275 9 C -0.016339 -0.005289 0.002107 -0.008675 0.000463 0.000388 10 H -0.002067 0.007915 -0.000275 0.000177 -0.000511 0.000014 11 H -0.053192 -0.001211 -0.000542 0.005215 -0.000165 -0.000109 12 H 0.005215 -0.000165 -0.000109 -0.053192 -0.001211 -0.000542 13 C 5.075092 0.356909 0.368643 0.329146 -0.028743 -0.035155 14 H 0.356909 0.625251 -0.043449 -0.028746 -0.011487 0.004711 15 H 0.368643 -0.043449 0.601465 -0.035151 0.004711 -0.010679 16 C 0.329146 -0.028746 -0.035151 5.075064 0.356911 0.368645 17 H -0.028743 -0.011487 0.004711 0.356911 0.625242 -0.043450 18 H -0.035155 0.004711 -0.010679 0.368645 -0.043450 0.601473 19 O 0.000367 0.000142 -0.000024 0.000172 -0.000004 -0.000001 20 O 0.000172 -0.000004 -0.000001 0.000366 0.000142 -0.000024 21 C 0.000003 -0.000011 0.000000 0.000003 -0.000011 0.000000 22 H 0.000003 0.000001 0.000000 0.000003 0.000001 0.000000 23 H -0.000003 -0.000001 0.000000 -0.000003 -0.000001 0.000000 19 20 21 22 23 1 C 0.002493 0.001624 0.002093 0.000173 -0.000026 2 C -0.000063 -0.020435 0.001062 -0.000104 0.000222 3 C -0.020448 -0.000063 0.001062 -0.000104 0.000223 4 C 0.001624 0.002496 0.002094 0.000173 -0.000026 5 H -0.000013 0.000455 0.000109 0.000002 0.000087 6 H 0.000455 -0.000013 0.000109 0.000002 0.000087 7 C -0.040901 0.232651 -0.062520 0.005054 0.005088 8 H 0.002095 -0.034868 0.005511 0.000722 -0.000316 9 C 0.232632 -0.040901 -0.062518 0.005053 0.005088 10 H -0.034866 0.002095 0.005511 0.000722 -0.000316 11 H 0.000695 -0.000014 -0.000074 0.000000 0.000003 12 H -0.000014 0.000694 -0.000074 0.000000 0.000003 13 C 0.000367 0.000172 0.000003 0.000003 -0.000003 14 H 0.000142 -0.000004 -0.000011 0.000001 -0.000001 15 H -0.000024 -0.000001 0.000000 0.000000 0.000000 16 C 0.000172 0.000366 0.000003 0.000003 -0.000003 17 H -0.000004 0.000142 -0.000011 0.000001 -0.000001 18 H -0.000001 -0.000024 0.000000 0.000000 0.000000 19 O 8.198913 -0.046028 0.265671 -0.050482 -0.034069 20 O -0.046028 8.198857 0.265673 -0.050484 -0.034069 21 C 0.265671 0.265673 4.653429 0.344914 0.370051 22 H -0.050482 -0.050484 0.344914 0.685982 -0.067630 23 H -0.034069 -0.034069 0.370051 -0.067630 0.603018 Mulliken charges: 1 1 C -0.101587 2 C -0.147903 3 C -0.147913 4 C -0.101578 5 H 0.123302 6 H 0.123304 7 C 0.078410 8 H 0.160063 9 C 0.078395 10 H 0.160066 11 H 0.124730 12 H 0.124722 13 C -0.278290 14 H 0.127343 15 H 0.149028 16 C -0.278301 17 H 0.127348 18 H 0.149028 19 O -0.478348 20 O -0.478319 21 C 0.207910 22 H 0.126001 23 H 0.152589 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021715 2 C -0.023181 3 C -0.023184 4 C 0.021726 7 C 0.238473 9 C 0.238462 13 C -0.001919 16 C -0.001924 19 O -0.478348 20 O -0.478319 21 C 0.486499 APT charges: 1 1 C -0.068013 2 C 0.096345 3 C 0.096366 4 C -0.068077 5 H 0.007989 6 H 0.007994 7 C 0.311528 8 H 0.010266 9 C 0.311494 10 H 0.010277 11 H -0.023339 12 H -0.023350 13 C 0.094288 14 H -0.045915 15 H -0.051910 16 C 0.094285 17 H -0.045908 18 H -0.051913 19 O -0.647110 20 O -0.647132 21 C 0.812949 22 H -0.128402 23 H -0.052710 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.060024 2 C 0.072995 3 C 0.073027 4 C -0.060083 7 C 0.321794 9 C 0.321770 13 C -0.003537 16 C -0.003537 19 O -0.647110 20 O -0.647132 21 C 0.631837 Electronic spatial extent (au): = 1485.1756 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1276 Y= 0.0000 Z= -1.0844 Tot= 1.0919 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5561 YY= -66.3028 ZZ= -62.1439 XY= 0.0004 XZ= -2.8230 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4448 YY= -2.3019 ZZ= 1.8571 XY= 0.0004 XZ= -2.8230 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.7745 YYY= 0.0005 ZZZ= -0.9001 XYY= 4.0794 XXY= -0.0016 XXZ= 0.4488 XZZ= -11.0201 YZZ= -0.0013 YYZ= -2.8062 XYZ= 0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.9112 YYYY= -453.5161 ZZZZ= -374.8112 XXXY= 0.0067 XXXZ= -18.8648 YYYX= -0.0017 YYYZ= -0.0011 ZZZX= -10.3965 ZZZY= 0.0016 XXYY= -281.2251 XXZZ= -255.2276 YYZZ= -134.4992 XXYZ= -0.0006 YYXZ= -1.1852 ZZXY= 0.0001 N-N= 6.491455876537D+02 E-N=-2.463399045953D+03 KE= 4.958692910567D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168149 29.026265 2 O -19.168138 29.026355 3 O -10.286017 15.888299 4 O -10.237376 15.880866 5 O -10.236768 15.892190 6 O -10.185785 15.881676 7 O -10.185615 15.887771 8 O -10.184999 15.891253 9 O -10.184983 15.885162 10 O -10.169179 15.876564 11 O -10.168690 15.886139 12 O -1.102109 2.290449 13 O -1.006399 2.783778 14 O -0.830585 1.393777 15 O -0.761091 1.732922 16 O -0.735994 1.473515 17 O -0.729961 1.511912 18 O -0.641462 1.871418 19 O -0.607841 1.695048 20 O -0.606733 1.506814 21 O -0.585296 1.405903 22 O -0.528805 1.344209 23 O -0.500673 1.235726 24 O -0.494695 0.988490 25 O -0.470843 1.372468 26 O -0.453089 1.129576 27 O -0.451444 1.558100 28 O -0.439887 1.455859 29 O -0.408474 1.373779 30 O -0.397520 1.222897 31 O -0.388481 1.334957 32 O -0.379522 1.738420 33 O -0.362690 1.578041 34 O -0.351213 2.029188 35 O -0.345822 1.372086 36 O -0.328478 2.079890 37 O -0.322520 1.475341 38 O -0.317248 1.376129 39 O -0.274646 1.485803 40 O -0.196485 1.364439 41 O -0.190529 1.731171 42 V -0.004622 1.485907 43 V 0.015427 1.609492 44 V 0.081002 0.915258 45 V 0.109308 1.687698 46 V 0.112676 1.183807 47 V 0.119661 0.934110 48 V 0.130575 1.027787 49 V 0.133830 1.168378 50 V 0.145678 1.769740 51 V 0.154504 1.476374 52 V 0.169649 1.340589 53 V 0.171643 1.166300 54 V 0.175196 1.480387 55 V 0.180015 1.673741 56 V 0.197232 1.280061 57 V 0.203000 1.210235 58 V 0.212520 2.247455 59 V 0.242897 1.377370 60 V 0.243184 1.426392 61 V 0.247893 1.298405 62 V 0.305768 1.659872 63 V 0.317432 1.461573 64 V 0.328659 1.784654 65 V 0.375847 2.420389 66 V 0.435524 1.974847 67 V 0.470784 1.836094 68 V 0.482680 1.849433 69 V 0.487323 1.723575 70 V 0.505741 1.943861 71 V 0.530412 2.087848 72 V 0.534114 2.109903 73 V 0.546826 2.682791 74 V 0.570173 2.010546 75 V 0.573646 2.105225 76 V 0.582492 1.893015 77 V 0.582917 2.332999 78 V 0.605967 2.037530 79 V 0.626452 1.941497 80 V 0.646685 2.544740 81 V 0.651716 2.585723 82 V 0.680282 2.396438 83 V 0.691762 2.207328 84 V 0.725480 2.420010 85 V 0.738151 2.502923 86 V 0.747059 2.102148 87 V 0.763055 2.595522 88 V 0.804860 2.689971 89 V 0.813003 2.493169 90 V 0.824749 2.636464 91 V 0.835673 2.550311 92 V 0.847831 2.544038 93 V 0.849116 2.717502 94 V 0.859141 2.467421 95 V 0.866606 2.758919 96 V 0.882324 2.477261 97 V 0.888053 2.763376 98 V 0.891083 2.716596 99 V 0.897257 2.421012 100 V 0.904023 2.640275 101 V 0.919492 2.645948 102 V 0.950568 2.581720 103 V 0.962271 2.723168 104 V 0.973377 2.502449 105 V 0.985593 2.702452 106 V 1.011329 2.626418 107 V 1.053435 2.444047 108 V 1.076159 2.863312 109 V 1.120389 2.670478 110 V 1.129690 2.448562 111 V 1.140316 2.491329 112 V 1.148132 2.912304 113 V 1.199604 2.731461 114 V 1.202989 2.410037 115 V 1.251528 2.443010 116 V 1.289962 2.615644 117 V 1.314292 3.087454 118 V 1.329342 2.513771 119 V 1.399899 2.550924 120 V 1.415025 2.593748 121 V 1.441385 2.613878 122 V 1.462969 2.614743 123 V 1.486719 2.665806 124 V 1.533130 2.751258 125 V 1.563942 2.815403 126 V 1.584136 2.784695 127 V 1.628980 2.826435 128 V 1.644059 2.794712 129 V 1.679785 2.874936 130 V 1.732452 2.883982 131 V 1.746842 2.873350 132 V 1.759791 3.108738 133 V 1.792192 3.008127 134 V 1.857999 3.081154 135 V 1.870866 3.167669 136 V 1.893842 3.375141 137 V 1.898626 3.265913 138 V 1.944165 3.272797 139 V 1.961288 3.454062 140 V 1.963139 3.440217 141 V 1.988862 3.731085 142 V 2.013205 3.677392 143 V 2.015465 3.676523 144 V 2.023230 3.500512 145 V 2.059306 3.569039 146 V 2.077824 3.498471 147 V 2.098788 3.469629 148 V 2.113550 3.535498 149 V 2.181163 3.674583 150 V 2.183651 3.631397 151 V 2.237866 3.551333 152 V 2.261903 3.625800 153 V 2.278301 3.581172 154 V 2.279646 3.534002 155 V 2.316295 3.724543 156 V 2.318620 3.591501 157 V 2.372410 3.754129 158 V 2.414595 3.847211 159 V 2.448608 3.809440 160 V 2.459892 3.794886 161 V 2.464050 3.874333 162 V 2.482320 3.840113 163 V 2.510894 4.035236 164 V 2.550360 3.953500 165 V 2.590765 4.382750 166 V 2.633653 4.414846 167 V 2.648757 4.252941 168 V 2.674129 4.230541 169 V 2.691908 4.389543 170 V 2.701530 4.314754 171 V 2.754789 4.306944 172 V 2.767521 4.287451 173 V 2.803464 4.638603 174 V 2.888706 4.501865 175 V 2.896785 4.660149 176 V 2.943396 4.756905 177 V 3.132760 4.935466 178 V 3.137583 4.878383 179 V 4.011811 10.923721 180 V 4.124349 10.774145 181 V 4.127730 10.127327 182 V 4.223104 10.317835 183 V 4.288384 10.231885 184 V 4.360765 10.435656 185 V 4.379908 10.329789 186 V 4.448624 10.394599 187 V 4.509000 10.502704 188 V 4.603254 10.567466 189 V 4.870965 11.529700 Total kinetic energy from orbitals= 4.958692910567D+02 Exact polarizability: 113.356 -0.001 96.187 1.771 0.000 95.221 Approx polarizability: 162.474 -0.002 175.998 16.890 0.005 166.124 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 --- -520.9027 -6.4328 -4.6860 -4.5809 0.0002 0.0008 Low frequencies --- 0.0010 65.8985 111.3179 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 12.1823747 6.7640137 5.4388288 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 -- -520.9027 65.8879 111.3172 Red. masses -- 7.0570 3.4202 2.2884 Frc consts -- 1.1282 0.0087 0.0167 IR Inten -- 0.5107 0.3415 1.2828 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 -0.03 0.08 -0.09 -0.01 -0.07 0.00 -0.02 2 6 0.28 -0.09 0.21 0.12 -0.04 -0.03 -0.03 0.00 -0.01 3 6 0.28 0.09 0.21 -0.12 -0.04 0.03 -0.03 0.00 -0.01 4 6 0.01 0.06 -0.03 -0.08 -0.09 0.01 -0.07 0.00 -0.02 5 1 -0.20 0.00 -0.10 0.16 -0.15 -0.02 -0.11 0.00 -0.04 6 1 -0.20 0.00 -0.10 -0.16 -0.15 0.02 -0.11 0.00 -0.04 7 6 -0.28 0.10 -0.23 -0.03 -0.08 0.07 0.00 0.00 -0.06 8 1 0.21 -0.16 0.19 -0.08 -0.19 0.14 0.00 0.00 -0.06 9 6 -0.28 -0.10 -0.23 0.03 -0.08 -0.07 0.00 0.00 -0.06 10 1 0.21 0.16 0.19 0.08 -0.19 -0.14 0.00 0.00 -0.06 11 1 0.13 0.06 0.10 -0.21 -0.05 0.05 -0.03 0.00 -0.02 12 1 0.13 -0.06 0.10 0.21 -0.05 -0.05 -0.03 0.00 -0.02 13 6 0.00 0.00 0.01 0.02 0.07 0.11 0.02 0.00 0.04 14 1 -0.11 0.01 0.03 0.20 0.21 0.13 0.06 0.00 0.03 15 1 0.06 -0.02 -0.15 -0.01 0.01 0.33 0.01 0.00 0.08 16 6 0.00 0.00 0.01 -0.02 0.07 -0.11 0.02 0.00 0.04 17 1 -0.11 -0.01 0.03 -0.20 0.21 -0.13 0.06 0.00 0.03 18 1 0.06 0.02 -0.15 0.01 0.01 -0.33 0.01 0.00 0.08 19 8 -0.01 0.00 0.02 0.01 0.06 -0.17 0.00 0.01 -0.08 20 8 -0.01 0.00 0.02 -0.01 0.06 0.17 0.00 -0.01 -0.08 21 6 -0.02 0.00 0.02 0.00 0.11 0.00 0.13 0.00 0.24 22 1 -0.01 0.00 -0.01 0.00 0.03 0.00 -0.13 0.00 0.62 23 1 -0.03 0.00 0.01 0.00 0.26 0.00 0.55 0.00 0.35 4 5 6 A A A Frequencies -- 131.8467 162.6221 167.7353 Red. masses -- 4.4023 2.6035 4.6521 Frc consts -- 0.0451 0.0406 0.0771 IR Inten -- 0.0282 0.0368 1.0892 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.04 0.04 0.04 0.09 0.03 0.22 0.00 0.13 2 6 0.24 -0.10 0.12 0.03 0.02 0.06 0.03 0.00 0.08 3 6 -0.24 -0.10 -0.12 -0.03 0.02 -0.06 0.03 0.00 0.08 4 6 -0.08 -0.04 -0.04 -0.03 0.09 -0.03 0.22 0.00 0.13 5 1 0.13 -0.04 0.07 0.09 0.10 0.07 0.37 0.00 0.21 6 1 -0.13 -0.04 -0.07 -0.09 0.10 -0.07 0.37 0.00 0.21 7 6 -0.07 0.05 -0.07 -0.04 -0.04 -0.03 0.03 0.00 0.05 8 1 0.00 0.04 -0.03 0.01 -0.04 -0.01 0.13 0.02 0.07 9 6 0.07 0.05 0.07 0.04 -0.04 0.03 0.03 0.00 0.05 10 1 0.00 0.04 0.03 0.00 -0.04 0.01 0.13 -0.02 0.07 11 1 -0.32 -0.11 -0.16 -0.05 0.02 -0.13 0.03 0.00 0.10 12 1 0.32 -0.11 0.16 0.05 0.02 0.13 0.03 0.00 0.10 13 6 -0.14 -0.02 -0.08 0.11 -0.01 0.09 -0.08 0.00 -0.03 14 1 -0.22 -0.16 -0.11 0.40 0.13 0.09 -0.18 0.00 -0.01 15 1 -0.20 0.18 -0.12 0.09 -0.18 0.39 -0.05 0.00 -0.14 16 6 0.14 -0.02 0.08 -0.11 -0.01 -0.09 -0.08 0.00 -0.03 17 1 0.22 -0.16 0.11 -0.40 0.13 -0.09 -0.18 0.00 -0.01 18 1 0.20 0.18 0.12 -0.10 -0.18 -0.39 -0.05 0.00 -0.14 19 8 0.06 0.05 0.10 0.09 -0.05 0.12 -0.14 0.02 -0.20 20 8 -0.06 0.05 -0.10 -0.09 -0.05 -0.12 -0.14 -0.02 -0.20 21 6 0.00 0.08 0.00 0.00 -0.01 0.00 -0.06 0.00 0.01 22 1 0.00 0.17 0.00 0.00 0.11 0.00 -0.23 0.00 0.26 23 1 0.00 0.00 0.00 0.00 -0.09 0.00 0.21 0.00 0.08 7 8 9 A A A Frequencies -- 232.5560 264.5707 391.1533 Red. masses -- 4.1719 4.1078 3.2721 Frc consts -- 0.1329 0.1694 0.2950 IR Inten -- 0.0749 0.7800 3.5596 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 -0.03 0.05 0.01 -0.08 -0.16 0.01 -0.05 2 6 -0.07 0.06 -0.07 0.05 0.01 -0.09 0.14 -0.01 0.04 3 6 0.07 0.06 0.07 0.05 -0.01 -0.09 0.14 0.01 0.04 4 6 0.05 -0.01 0.03 0.05 -0.01 -0.08 -0.16 -0.01 -0.05 5 1 -0.08 -0.02 -0.06 0.01 0.01 -0.10 -0.33 -0.02 -0.16 6 1 0.08 -0.02 0.06 0.01 -0.01 -0.10 -0.33 0.02 -0.16 7 6 -0.08 -0.18 0.03 -0.08 -0.01 0.07 0.11 0.00 0.17 8 1 -0.15 -0.25 0.05 -0.13 0.03 0.02 0.16 0.03 0.17 9 6 0.08 -0.18 -0.03 -0.08 0.01 0.07 0.11 0.00 0.17 10 1 0.15 -0.25 -0.05 -0.13 -0.03 0.02 0.16 -0.03 0.17 11 1 0.01 0.05 0.13 0.06 -0.01 -0.11 0.25 0.03 0.08 12 1 -0.01 0.05 -0.13 0.06 0.01 -0.11 0.25 -0.03 0.08 13 6 -0.05 0.12 -0.06 0.24 0.00 0.07 0.01 -0.01 -0.10 14 1 -0.28 0.05 -0.04 0.43 0.00 0.03 -0.19 -0.01 -0.06 15 1 -0.02 0.21 -0.29 0.18 0.01 0.29 0.05 0.02 -0.30 16 6 0.05 0.12 0.06 0.24 0.00 0.07 0.01 0.01 -0.10 17 1 0.28 0.05 0.04 0.43 0.00 0.03 -0.19 0.01 -0.06 18 1 0.02 0.21 0.29 0.18 -0.01 0.28 0.05 -0.02 -0.30 19 8 0.20 -0.05 0.04 -0.16 0.00 0.00 -0.05 0.01 -0.04 20 8 -0.20 -0.05 -0.04 -0.16 0.00 0.00 -0.05 -0.01 -0.04 21 6 0.00 0.10 0.00 -0.15 0.00 0.03 -0.03 0.00 0.01 22 1 0.00 0.27 0.00 -0.18 0.00 0.08 -0.08 0.00 0.07 23 1 0.00 0.13 0.00 -0.10 0.00 0.05 0.02 0.00 0.03 10 11 12 A A A Frequencies -- 527.5357 549.2844 582.5832 Red. masses -- 3.2819 5.4810 3.8361 Frc consts -- 0.5381 0.9743 0.7671 IR Inten -- 3.0245 0.0083 1.1312 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 -0.03 0.08 0.07 0.18 -0.20 -0.12 -0.03 -0.03 2 6 -0.09 0.02 -0.05 0.08 0.06 -0.16 0.07 -0.03 0.04 3 6 0.09 0.02 0.05 -0.08 0.06 0.16 -0.07 -0.03 -0.04 4 6 -0.23 -0.03 -0.08 -0.07 0.18 0.20 0.12 -0.03 0.02 5 1 0.52 -0.08 0.21 0.04 0.02 -0.31 -0.28 0.00 -0.09 6 1 -0.52 -0.08 -0.21 -0.04 0.02 0.31 0.28 -0.01 0.09 7 6 0.12 0.01 0.10 0.01 -0.02 0.02 0.20 0.01 0.22 8 1 0.05 0.05 0.03 0.01 -0.04 0.03 0.36 -0.05 0.34 9 6 -0.12 0.01 -0.10 -0.01 -0.02 -0.02 -0.20 0.01 -0.22 10 1 -0.05 0.05 -0.03 -0.01 -0.04 -0.03 -0.36 -0.05 -0.34 11 1 -0.04 0.00 -0.02 0.09 0.07 -0.09 -0.04 -0.03 0.02 12 1 0.04 0.00 0.02 -0.09 0.07 0.09 0.04 -0.03 -0.02 13 6 0.01 -0.02 -0.01 -0.16 -0.21 0.14 -0.03 0.01 0.00 14 1 -0.13 -0.05 0.01 -0.25 -0.16 0.18 0.10 0.03 -0.01 15 1 0.07 -0.03 -0.20 -0.17 -0.13 0.06 -0.06 0.02 0.16 16 6 -0.01 -0.02 0.01 0.16 -0.21 -0.14 0.03 0.01 0.00 17 1 0.13 -0.05 -0.01 0.25 -0.16 -0.18 -0.10 0.03 0.01 18 1 -0.07 -0.03 0.20 0.17 -0.13 -0.06 0.06 0.02 -0.16 19 8 0.03 0.01 0.05 0.02 -0.01 0.01 0.04 0.01 0.09 20 8 -0.03 0.01 -0.05 -0.02 -0.01 -0.01 -0.04 0.01 -0.09 21 6 0.00 0.02 0.00 0.00 0.03 0.00 0.00 0.05 0.00 22 1 0.00 0.08 0.00 0.00 0.03 0.00 0.00 0.06 0.00 23 1 0.00 0.01 0.00 0.00 0.03 0.00 0.00 0.02 0.00 13 14 15 A A A Frequencies -- 597.3797 700.9895 744.6053 Red. masses -- 5.4914 1.1697 6.5769 Frc consts -- 1.1546 0.3386 2.1484 IR Inten -- 2.4047 19.8493 1.5334 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.03 0.22 -0.05 0.01 -0.01 -0.03 0.00 -0.01 2 6 0.02 0.32 0.01 0.01 -0.04 0.01 0.00 0.01 0.00 3 6 0.02 -0.32 0.01 0.01 0.04 0.01 0.00 -0.01 0.00 4 6 -0.07 -0.03 0.22 -0.05 -0.01 -0.01 -0.03 0.00 -0.01 5 1 -0.04 -0.22 0.08 0.37 -0.04 0.18 0.20 -0.05 0.09 6 1 -0.04 0.22 0.08 0.37 0.04 0.18 0.20 0.05 0.09 7 6 -0.06 -0.02 -0.08 0.01 -0.02 -0.02 -0.11 -0.03 0.07 8 1 -0.20 -0.01 -0.15 -0.25 0.06 -0.20 0.01 0.27 -0.12 9 6 -0.06 0.02 -0.08 0.01 0.02 -0.02 -0.11 0.03 0.07 10 1 -0.20 0.01 -0.15 -0.25 -0.06 -0.20 0.01 -0.27 -0.12 11 1 0.08 -0.31 -0.01 0.40 0.10 0.21 0.17 0.02 0.07 12 1 0.08 0.31 -0.01 0.40 -0.10 0.21 0.17 -0.02 0.07 13 6 0.13 -0.05 -0.14 0.00 -0.01 0.00 0.00 -0.01 -0.01 14 1 -0.08 0.04 -0.05 0.00 -0.02 0.00 0.06 0.02 -0.01 15 1 0.09 0.10 -0.21 0.00 0.00 0.00 -0.01 -0.03 0.06 16 6 0.13 0.05 -0.14 0.00 0.01 0.00 0.00 0.01 -0.01 17 1 -0.09 -0.04 -0.05 0.00 0.02 0.00 0.06 -0.02 -0.01 18 1 0.09 -0.10 -0.21 0.00 0.00 0.00 -0.01 0.03 0.06 19 8 0.00 -0.01 0.01 0.00 -0.03 0.00 -0.01 0.39 -0.01 20 8 0.00 0.01 0.01 0.00 0.03 0.00 -0.01 -0.39 -0.01 21 6 -0.01 0.00 0.00 -0.02 0.00 0.00 0.20 0.00 -0.07 22 1 0.00 0.00 -0.01 -0.03 0.00 0.02 0.38 0.00 -0.27 23 1 -0.02 0.00 0.00 -0.01 0.00 0.01 0.08 0.00 -0.12 16 17 18 A A A Frequencies -- 781.1934 817.5822 818.3813 Red. masses -- 1.1467 1.6039 1.5528 Frc consts -- 0.4123 0.6317 0.6128 IR Inten -- 15.4335 0.9121 26.6356 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 -0.02 -0.07 0.04 -0.08 0.01 0.00 -0.03 2 6 -0.01 0.04 -0.01 -0.03 -0.06 -0.02 -0.01 0.00 -0.01 3 6 -0.01 -0.04 -0.01 0.03 -0.06 0.02 0.01 0.00 0.01 4 6 -0.04 0.00 -0.02 0.07 0.04 0.08 -0.01 0.00 0.03 5 1 0.27 -0.08 0.09 0.28 -0.01 0.07 0.13 -0.05 0.00 6 1 0.27 0.08 0.09 -0.28 -0.01 -0.07 -0.14 -0.05 0.00 7 6 -0.01 0.02 0.00 0.02 -0.04 -0.01 -0.12 0.07 0.03 8 1 0.38 -0.18 0.34 -0.01 -0.02 -0.05 0.40 -0.20 0.48 9 6 -0.01 -0.02 0.00 -0.02 -0.04 0.01 0.12 0.07 -0.03 10 1 0.38 0.18 0.33 0.01 -0.02 0.05 -0.40 -0.20 -0.48 11 1 0.12 -0.02 0.03 -0.49 -0.14 -0.29 0.02 0.00 0.02 12 1 0.12 0.02 0.03 0.49 -0.14 0.29 -0.02 0.00 -0.02 13 6 -0.02 -0.02 -0.03 0.06 0.02 0.00 0.04 0.00 -0.01 14 1 0.19 0.10 -0.02 -0.10 0.02 0.04 -0.06 -0.02 0.00 15 1 -0.05 -0.10 0.20 0.10 0.01 -0.15 0.07 -0.02 -0.11 16 6 -0.02 0.02 -0.03 -0.06 0.02 0.00 -0.04 0.00 0.01 17 1 0.19 -0.10 -0.02 0.10 0.02 -0.04 0.06 -0.02 0.00 18 1 -0.05 0.10 0.20 -0.10 0.01 0.15 -0.07 -0.02 0.11 19 8 0.00 -0.01 0.00 -0.03 0.04 0.02 -0.01 -0.03 0.01 20 8 0.00 0.01 0.00 0.03 0.04 -0.02 0.01 -0.03 -0.01 21 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 22 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.11 0.00 23 1 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 -0.02 0.00 19 20 21 A A A Frequencies -- 837.6022 849.3901 866.8037 Red. masses -- 1.9906 1.6203 3.8471 Frc consts -- 0.8228 0.6887 1.7030 IR Inten -- 0.6364 1.7942 11.9628 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.06 -0.04 -0.01 0.01 -0.04 0.01 -0.03 2 6 -0.01 -0.07 0.05 -0.06 -0.06 0.01 0.01 -0.03 0.00 3 6 -0.01 0.07 0.05 -0.06 0.06 0.01 -0.01 -0.03 0.00 4 6 -0.02 0.01 0.06 -0.04 0.01 0.01 0.04 0.01 0.03 5 1 -0.09 0.02 0.05 0.26 0.01 0.19 0.14 -0.01 0.05 6 1 -0.09 -0.02 0.05 0.26 -0.01 0.19 -0.14 -0.01 -0.05 7 6 0.01 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.20 0.09 8 1 -0.10 0.06 -0.09 0.17 -0.10 0.15 -0.31 0.38 -0.16 9 6 0.01 0.00 0.00 -0.01 0.00 -0.01 0.01 0.20 -0.09 10 1 -0.10 -0.06 -0.09 0.17 0.10 0.15 0.31 0.38 0.16 11 1 -0.17 0.06 0.12 -0.23 0.04 0.00 -0.21 -0.06 -0.11 12 1 -0.17 -0.06 0.12 -0.23 -0.04 0.00 0.21 -0.06 0.11 13 6 0.02 0.12 -0.13 0.11 0.08 -0.02 0.01 0.00 0.01 14 1 0.34 0.41 -0.08 -0.18 -0.16 -0.06 -0.02 0.00 0.01 15 1 0.04 -0.18 0.22 0.09 0.31 -0.29 0.02 0.01 -0.04 16 6 0.02 -0.12 -0.13 0.11 -0.08 -0.02 -0.01 0.00 -0.01 17 1 0.34 -0.41 -0.08 -0.18 0.16 -0.06 0.02 0.00 -0.01 18 1 0.04 0.18 0.22 0.09 -0.31 -0.29 -0.02 0.01 0.04 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.13 -0.11 20 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.13 0.11 21 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.11 0.00 22 1 -0.01 0.00 0.00 0.02 0.00 -0.01 0.00 0.03 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.26 0.00 22 23 24 A A A Frequencies -- 925.8651 961.4643 961.7343 Red. masses -- 2.1421 1.2949 1.7613 Frc consts -- 1.0819 0.7053 0.9598 IR Inten -- 0.6573 0.1782 0.7959 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 -0.05 0.05 0.02 0.01 -0.13 -0.04 0.03 2 6 0.08 0.13 -0.03 -0.08 0.00 -0.01 0.02 0.10 0.00 3 6 -0.08 0.13 0.03 -0.08 0.00 -0.01 -0.01 0.10 0.00 4 6 -0.02 -0.04 0.05 0.06 -0.02 0.01 0.12 -0.04 -0.03 5 1 -0.10 -0.23 -0.24 -0.31 0.09 -0.13 0.54 -0.12 0.32 6 1 0.10 -0.23 0.24 -0.32 -0.09 -0.14 -0.53 -0.12 -0.32 7 6 0.02 -0.01 0.00 0.00 -0.03 -0.03 0.00 -0.01 -0.02 8 1 -0.05 0.03 -0.06 0.09 -0.16 0.12 0.03 0.00 -0.01 9 6 -0.02 -0.01 0.00 0.00 0.03 -0.03 0.00 -0.01 0.02 10 1 0.05 0.03 0.06 0.08 0.16 0.12 -0.04 -0.01 0.01 11 1 -0.26 0.11 0.08 0.40 0.08 0.35 0.04 0.11 0.10 12 1 0.26 0.11 -0.08 0.40 -0.08 0.35 -0.05 0.11 -0.12 13 6 0.10 -0.04 -0.11 0.02 0.03 -0.01 -0.07 -0.04 0.01 14 1 0.21 -0.25 -0.21 -0.01 -0.03 -0.03 0.09 -0.06 -0.03 15 1 0.16 -0.21 -0.12 -0.02 0.15 -0.01 -0.08 -0.08 0.11 16 6 -0.10 -0.04 0.11 0.02 -0.04 -0.01 0.07 -0.04 -0.01 17 1 -0.21 -0.25 0.21 -0.01 0.03 -0.03 -0.09 -0.06 0.03 18 1 -0.16 -0.21 0.12 -0.02 -0.15 -0.01 0.08 -0.07 -0.11 19 8 0.00 0.00 0.00 -0.01 0.01 0.01 -0.01 -0.01 0.00 20 8 0.00 0.00 0.00 -0.01 -0.01 0.01 0.01 -0.01 0.00 21 6 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.03 0.00 22 1 0.00 0.02 0.00 0.02 0.00 -0.01 0.00 0.02 0.00 23 1 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.03 0.00 25 26 27 A A A Frequencies -- 972.1176 1008.1378 1016.8901 Red. masses -- 3.5438 1.7772 5.8222 Frc consts -- 1.9731 1.0642 3.5472 IR Inten -- 62.0444 6.3535 2.2945 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.02 0.00 -0.06 0.10 -0.01 0.04 -0.03 2 6 0.00 -0.04 0.01 -0.06 0.08 -0.02 0.03 0.02 0.02 3 6 0.00 -0.04 -0.01 0.06 0.08 0.02 0.03 -0.02 0.02 4 6 -0.02 0.02 0.02 0.00 -0.06 -0.10 -0.01 -0.04 -0.03 5 1 0.01 0.02 -0.02 -0.33 0.04 -0.01 0.08 0.05 0.02 6 1 -0.01 0.02 0.02 0.33 0.04 0.01 0.08 -0.05 0.02 7 6 0.05 0.00 -0.08 -0.02 0.02 -0.02 0.21 -0.04 -0.18 8 1 0.38 0.25 -0.15 0.12 -0.01 0.07 0.22 -0.12 -0.13 9 6 -0.05 0.00 0.08 0.02 0.02 0.02 0.21 0.04 -0.18 10 1 -0.38 0.25 0.15 -0.12 -0.01 -0.07 0.22 0.12 -0.13 11 1 0.07 -0.03 0.00 -0.51 -0.01 -0.25 -0.12 -0.05 0.04 12 1 -0.07 -0.03 0.00 0.51 -0.01 0.25 -0.12 0.05 0.04 13 6 0.03 0.02 -0.01 -0.06 -0.03 0.06 -0.02 0.03 0.01 14 1 -0.02 0.03 0.00 -0.04 0.00 0.07 -0.05 0.09 0.05 15 1 0.02 0.03 -0.02 -0.05 -0.05 0.05 0.01 -0.04 -0.02 16 6 -0.03 0.02 0.01 0.06 -0.03 -0.06 -0.02 -0.03 0.01 17 1 0.02 0.03 0.00 0.04 0.00 -0.07 -0.05 -0.09 0.05 18 1 -0.02 0.03 0.02 0.05 -0.05 -0.05 0.01 0.04 -0.02 19 8 -0.06 -0.17 -0.02 -0.01 -0.02 0.00 0.00 0.18 0.07 20 8 0.06 -0.17 0.02 0.01 -0.02 0.00 0.00 -0.18 0.07 21 6 0.00 0.35 0.00 0.00 0.03 0.00 -0.39 0.00 0.14 22 1 0.00 0.23 0.00 0.00 0.01 0.00 -0.42 0.00 0.20 23 1 0.00 0.50 0.00 0.00 0.05 0.00 -0.32 0.00 0.16 28 29 30 A A A Frequencies -- 1024.9509 1051.8551 1072.3281 Red. masses -- 2.8538 2.0157 1.8906 Frc consts -- 1.7664 1.3140 1.2809 IR Inten -- 4.6120 5.3940 82.6454 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.12 -0.13 -0.04 -0.02 0.05 0.01 -0.03 0.01 2 6 0.04 0.14 0.04 0.08 0.04 0.04 -0.04 0.01 -0.01 3 6 0.04 -0.14 0.04 -0.08 0.04 -0.04 -0.04 -0.01 -0.01 4 6 0.01 -0.12 -0.13 0.04 -0.02 -0.05 0.01 0.03 0.01 5 1 0.17 0.11 -0.07 -0.06 -0.02 0.04 -0.03 -0.10 -0.05 6 1 0.17 -0.11 -0.07 0.06 -0.02 -0.04 -0.03 0.10 -0.05 7 6 -0.02 0.02 0.03 0.03 -0.01 -0.01 -0.06 0.10 0.05 8 1 -0.05 0.10 -0.04 0.01 0.01 -0.03 0.27 0.52 -0.16 9 6 -0.02 -0.02 0.03 -0.03 -0.01 0.01 -0.06 -0.10 0.05 10 1 -0.05 -0.10 -0.04 -0.01 0.01 0.03 0.27 -0.52 -0.16 11 1 -0.19 -0.16 0.33 0.12 0.07 0.08 0.13 0.02 0.06 12 1 -0.19 0.16 0.33 -0.12 0.07 -0.08 0.13 -0.02 0.06 13 6 -0.03 0.15 0.05 0.10 -0.01 0.14 0.01 0.01 -0.01 14 1 -0.18 0.30 0.14 -0.40 -0.13 0.19 0.02 -0.05 -0.04 15 1 -0.04 0.18 0.05 0.21 0.05 -0.40 -0.05 0.14 0.04 16 6 -0.03 -0.15 0.05 -0.10 -0.01 -0.14 0.01 -0.01 -0.01 17 1 -0.18 -0.30 0.14 0.40 -0.13 -0.19 0.02 0.05 -0.04 18 1 -0.04 -0.18 0.05 -0.21 0.05 0.40 -0.05 -0.14 0.04 19 8 0.01 -0.02 -0.01 0.01 0.00 -0.01 0.09 0.00 -0.03 20 8 0.01 0.02 -0.01 -0.01 0.00 0.01 0.09 0.00 -0.03 21 6 0.03 0.00 -0.02 0.00 -0.01 0.00 -0.13 0.00 0.01 22 1 0.03 0.00 -0.01 0.00 0.04 0.00 -0.20 0.00 0.11 23 1 0.04 0.00 -0.01 0.00 0.00 0.00 0.05 0.00 0.05 31 32 33 A A A Frequencies -- 1080.1757 1111.3739 1163.9737 Red. masses -- 3.0186 1.7462 1.5059 Frc consts -- 2.0751 1.2707 1.2021 IR Inten -- 1.4112 4.7915 9.4676 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 -0.01 -0.10 0.04 0.00 0.00 0.00 2 6 0.01 0.01 0.00 0.04 0.00 -0.06 0.01 0.00 0.00 3 6 -0.01 0.01 0.00 0.04 0.00 -0.06 0.01 0.00 0.00 4 6 0.01 0.00 -0.01 -0.01 0.10 0.04 0.00 0.00 0.00 5 1 -0.02 0.02 0.03 0.04 -0.46 -0.16 0.00 0.03 0.02 6 1 0.02 0.02 -0.03 0.04 0.46 -0.16 0.00 -0.03 0.02 7 6 -0.13 0.00 0.18 0.02 -0.01 -0.01 -0.02 -0.03 0.01 8 1 -0.60 0.07 -0.07 -0.05 -0.08 0.02 -0.07 -0.13 0.07 9 6 0.13 0.00 -0.18 0.02 0.01 -0.01 -0.02 0.03 0.01 10 1 0.60 0.07 0.07 -0.05 0.08 0.02 -0.07 0.13 0.07 11 1 -0.02 0.01 0.02 0.19 0.02 -0.24 0.01 0.00 -0.05 12 1 0.02 0.01 -0.02 0.19 -0.02 -0.24 0.01 0.00 -0.05 13 6 0.00 0.00 0.02 -0.03 0.11 0.04 0.00 0.00 0.00 14 1 -0.03 -0.03 0.01 -0.11 0.18 0.08 -0.02 0.04 0.02 15 1 0.01 0.03 -0.05 -0.08 0.24 0.07 0.01 -0.02 -0.01 16 6 0.00 0.00 -0.02 -0.03 -0.11 0.04 0.00 0.00 0.00 17 1 0.03 -0.03 -0.01 -0.11 -0.18 0.08 -0.02 -0.04 0.02 18 1 -0.01 0.03 0.05 -0.08 -0.24 0.07 0.01 0.02 -0.01 19 8 -0.12 -0.05 0.09 -0.01 0.00 0.00 0.03 0.02 0.04 20 8 0.12 -0.05 -0.09 -0.01 0.00 0.00 0.03 -0.02 0.04 21 6 0.00 0.14 0.00 0.01 0.00 0.00 -0.04 0.00 -0.18 22 1 0.00 -0.28 0.00 0.03 0.00 -0.02 -0.46 0.00 0.42 23 1 0.00 0.00 0.00 -0.03 0.00 0.00 0.71 0.00 -0.01 34 35 36 A A A Frequencies -- 1187.6584 1191.3334 1198.8235 Red. masses -- 1.1798 1.1627 1.9754 Frc consts -- 0.9805 0.9723 1.6727 IR Inten -- 65.5523 0.0073 235.2909 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.01 0.00 -0.03 -0.02 0.00 0.00 -0.01 2 6 0.00 0.00 -0.02 -0.02 0.04 0.06 0.01 0.00 0.00 3 6 0.00 0.00 -0.02 0.02 0.04 -0.06 0.01 0.00 0.00 4 6 -0.01 -0.02 0.01 0.00 -0.03 0.02 0.00 0.00 -0.01 5 1 -0.06 0.37 0.22 0.06 -0.36 -0.21 0.03 -0.21 -0.13 6 1 -0.06 -0.37 0.22 -0.06 -0.36 0.21 0.03 0.21 -0.13 7 6 -0.03 -0.01 0.02 0.00 0.00 0.00 -0.06 -0.04 0.06 8 1 -0.03 -0.06 0.07 -0.03 0.00 -0.01 -0.37 -0.35 0.20 9 6 -0.03 0.01 0.02 0.00 0.00 0.00 -0.06 0.04 0.06 10 1 -0.03 0.06 0.07 0.03 0.00 0.01 -0.36 0.35 0.20 11 1 0.22 0.02 -0.34 0.24 0.05 -0.49 -0.13 -0.01 0.19 12 1 0.22 -0.02 -0.34 -0.24 0.05 0.49 -0.13 0.01 0.19 13 6 0.01 0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 14 1 -0.14 0.28 0.14 -0.02 0.07 0.03 0.05 -0.12 -0.05 15 1 0.03 -0.01 -0.04 -0.04 0.09 0.02 0.04 -0.10 -0.02 16 6 0.01 -0.01 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 17 1 -0.14 -0.28 0.14 0.02 0.07 -0.03 0.05 0.12 -0.05 18 1 0.03 0.01 -0.04 0.04 0.09 -0.02 0.04 0.10 -0.02 19 8 0.04 0.00 -0.03 0.00 0.00 0.00 0.11 0.03 -0.08 20 8 0.04 0.00 -0.03 0.00 0.00 0.00 0.11 -0.03 -0.08 21 6 -0.04 0.00 0.04 0.00 0.00 0.00 -0.11 0.00 0.06 22 1 0.03 0.00 -0.05 0.00 -0.01 0.00 -0.02 0.00 -0.05 23 1 -0.12 0.00 0.02 0.00 0.01 0.00 -0.17 0.00 0.04 37 38 39 A A A Frequencies -- 1212.6105 1233.9248 1290.5968 Red. masses -- 1.0771 1.1030 1.0922 Frc consts -- 0.9331 0.9895 1.0718 IR Inten -- 0.3218 4.8170 3.6960 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.01 2 6 0.00 0.00 0.00 0.04 0.01 0.03 0.02 0.00 0.01 3 6 0.00 0.00 0.00 0.04 -0.01 0.03 -0.02 0.00 -0.01 4 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 5 1 0.00 -0.01 0.00 -0.02 0.17 0.09 -0.01 -0.02 -0.01 6 1 0.00 -0.01 0.00 -0.02 -0.17 0.09 0.01 -0.02 0.01 7 6 -0.02 0.00 0.03 0.01 0.00 0.00 -0.01 -0.01 0.01 8 1 0.03 0.08 -0.02 -0.11 -0.06 0.01 0.03 0.06 -0.04 9 6 0.02 0.00 -0.03 0.01 0.00 0.00 0.01 -0.01 -0.01 10 1 -0.03 0.08 0.02 -0.11 0.06 0.01 -0.03 0.06 0.04 11 1 0.00 0.00 0.00 0.00 -0.02 -0.13 0.02 0.01 -0.01 12 1 0.00 0.00 0.00 0.00 0.02 -0.13 -0.02 0.01 0.01 13 6 0.00 0.00 0.00 -0.02 0.00 -0.03 -0.04 0.00 -0.03 14 1 0.00 0.00 0.00 0.15 -0.22 -0.15 -0.09 0.42 0.14 15 1 0.00 0.00 0.00 -0.25 0.43 0.28 0.16 -0.48 -0.15 16 6 0.00 0.00 0.00 -0.02 0.00 -0.03 0.04 0.00 0.03 17 1 0.00 0.00 0.00 0.15 0.22 -0.15 0.09 0.42 -0.14 18 1 0.00 0.00 0.00 -0.25 -0.43 0.28 -0.16 -0.48 0.15 19 8 -0.01 -0.01 -0.03 0.01 0.01 -0.01 0.00 0.00 0.00 20 8 0.01 -0.01 0.03 0.01 -0.01 -0.01 0.00 0.00 0.00 21 6 0.00 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.65 0.00 -0.01 0.00 0.00 0.00 -0.05 0.00 23 1 0.00 -0.74 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 40 41 42 A A A Frequencies -- 1305.0045 1324.0280 1370.2947 Red. masses -- 1.2559 1.9313 1.3238 Frc consts -- 1.2602 1.9947 1.4646 IR Inten -- 0.5255 9.8516 0.9089 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.05 0.06 0.01 -0.03 -0.02 2 6 0.00 0.00 0.00 0.06 0.02 -0.08 0.01 -0.01 -0.03 3 6 0.00 0.00 0.00 0.06 -0.02 -0.08 -0.01 -0.01 0.03 4 6 0.00 0.00 0.00 -0.02 -0.05 0.06 -0.01 -0.03 0.02 5 1 0.00 -0.01 -0.01 -0.04 0.14 0.12 -0.03 0.23 0.13 6 1 0.00 -0.01 0.01 -0.04 -0.14 0.12 0.03 0.23 -0.13 7 6 -0.06 -0.06 0.05 -0.02 -0.03 0.00 0.00 0.00 0.00 8 1 0.36 0.46 -0.22 0.14 0.07 -0.02 0.01 0.00 0.00 9 6 0.06 -0.06 -0.05 -0.02 0.03 0.00 0.00 0.00 0.00 10 1 -0.36 0.46 0.22 0.14 -0.07 -0.02 -0.01 0.00 0.00 11 1 0.00 0.00 0.01 0.06 -0.02 -0.03 0.16 -0.01 -0.28 12 1 0.00 0.00 -0.01 0.06 0.02 -0.03 -0.16 -0.01 0.28 13 6 0.00 0.00 0.01 -0.06 0.13 0.05 -0.05 0.08 0.05 14 1 0.00 -0.07 -0.02 0.23 -0.42 -0.23 0.18 -0.35 -0.17 15 1 -0.02 0.06 0.03 0.13 -0.27 -0.14 0.13 -0.29 -0.13 16 6 0.00 0.00 -0.01 -0.06 -0.13 0.05 0.05 0.08 -0.05 17 1 0.00 -0.07 0.02 0.23 0.42 -0.23 -0.18 -0.35 0.17 18 1 0.02 0.06 -0.03 0.13 0.27 -0.14 -0.13 -0.29 0.13 19 8 0.02 0.03 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 20 8 -0.02 0.03 0.01 0.00 0.01 0.00 0.00 0.00 0.00 21 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 -0.40 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 23 1 0.00 -0.15 0.00 0.00 0.00 0.00 0.00 0.01 0.00 43 44 45 A A A Frequencies -- 1405.1447 1459.6140 1461.2488 Red. masses -- 1.5824 1.3463 2.8438 Frc consts -- 1.8408 1.6900 3.5777 IR Inten -- 2.7880 5.4391 58.7310 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 0.02 0.00 0.00 0.00 0.01 -0.09 -0.05 2 6 -0.06 -0.04 0.08 0.00 0.00 0.00 -0.06 0.06 0.05 3 6 0.06 -0.04 -0.08 0.00 0.00 0.00 -0.06 -0.06 0.05 4 6 0.00 0.06 -0.02 0.00 0.00 0.00 0.01 0.09 -0.05 5 1 0.06 -0.40 -0.25 0.00 0.01 0.01 0.01 0.12 0.08 6 1 -0.06 -0.40 0.25 0.00 0.01 -0.01 0.01 -0.12 0.08 7 6 0.00 0.00 0.00 -0.04 -0.03 0.04 0.07 0.23 -0.01 8 1 0.00 0.00 0.00 0.10 0.15 -0.05 -0.41 -0.16 0.18 9 6 0.00 0.00 0.00 0.05 -0.03 -0.04 0.07 -0.23 -0.01 10 1 0.00 0.00 0.00 -0.11 0.15 0.05 -0.41 0.16 0.17 11 1 -0.15 -0.05 0.32 0.01 0.00 -0.01 0.18 -0.04 -0.10 12 1 0.15 -0.05 -0.32 -0.01 0.00 0.01 0.18 0.04 -0.10 13 6 -0.06 0.05 0.06 0.00 0.00 0.00 0.01 0.07 0.00 14 1 0.11 -0.23 -0.08 -0.01 0.00 0.00 0.02 -0.20 -0.10 15 1 0.06 -0.18 -0.09 -0.01 0.01 0.01 0.12 -0.24 -0.05 16 6 0.06 0.05 -0.06 0.00 0.00 0.00 0.01 -0.07 0.00 17 1 -0.11 -0.23 0.08 0.01 0.00 0.00 0.02 0.20 -0.10 18 1 -0.06 -0.18 0.09 0.01 0.01 -0.01 0.12 0.24 -0.05 19 8 0.00 0.00 0.00 -0.04 0.02 0.02 -0.02 0.03 0.01 20 8 0.00 0.00 0.00 0.04 0.02 -0.02 -0.02 -0.03 0.01 21 6 0.00 0.00 0.00 0.00 -0.12 0.00 0.02 0.00 -0.03 22 1 0.00 0.03 0.00 0.00 0.69 0.00 -0.05 0.00 0.07 23 1 0.00 0.04 0.00 0.00 0.65 0.00 -0.01 0.00 -0.03 46 47 48 A A A Frequencies -- 1483.5675 1518.1603 1539.0050 Red. masses -- 1.8468 1.0984 1.2156 Frc consts -- 2.3949 1.4916 1.6964 IR Inten -- 9.6850 0.8050 9.8813 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.12 -0.04 -0.01 0.01 0.02 0.00 0.04 0.02 2 6 -0.06 0.00 0.13 0.00 -0.01 -0.01 0.01 -0.01 -0.02 3 6 -0.06 0.00 0.13 0.00 -0.01 0.01 0.01 0.01 -0.02 4 6 0.02 -0.12 -0.04 0.01 0.01 -0.02 0.00 -0.04 0.02 5 1 0.07 -0.25 -0.26 0.00 -0.06 -0.02 0.00 -0.03 -0.02 6 1 0.07 0.25 -0.26 0.00 -0.06 0.02 0.00 0.03 -0.02 7 6 -0.01 -0.04 0.00 0.00 0.00 0.00 0.01 0.05 0.00 8 1 0.04 0.02 -0.04 -0.02 -0.01 0.00 -0.07 -0.03 0.05 9 6 -0.01 0.04 0.00 0.00 0.00 0.00 0.01 -0.05 0.00 10 1 0.04 -0.02 -0.04 0.02 -0.01 0.00 -0.07 0.03 0.05 11 1 0.22 0.01 -0.48 0.01 -0.01 -0.02 -0.02 0.01 0.01 12 1 0.22 -0.01 -0.48 -0.01 -0.01 0.02 -0.02 -0.01 0.01 13 6 0.01 0.03 -0.01 0.03 0.04 -0.03 -0.04 -0.04 0.04 14 1 0.11 -0.10 -0.09 -0.45 -0.21 -0.01 0.44 0.23 0.02 15 1 0.06 -0.07 -0.08 -0.01 -0.24 0.43 0.00 0.25 -0.42 16 6 0.01 -0.03 -0.01 -0.03 0.04 0.03 -0.04 0.04 0.04 17 1 0.11 0.10 -0.09 0.45 -0.21 0.01 0.44 -0.23 0.02 18 1 0.06 0.07 -0.08 0.01 -0.24 -0.43 0.00 -0.25 -0.42 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 22 1 0.01 0.00 -0.01 0.00 -0.01 0.00 -0.02 0.00 0.03 23 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 -0.01 49 50 51 A A A Frequencies -- 1568.9702 1573.4397 1613.1626 Red. masses -- 2.6833 1.2369 3.8027 Frc consts -- 3.8918 1.8042 5.8304 IR Inten -- 18.6564 1.1647 1.7837 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.19 0.09 0.00 -0.05 -0.02 -0.07 0.12 0.22 2 6 0.03 -0.08 -0.09 -0.01 0.02 0.02 0.08 -0.09 -0.21 3 6 0.03 0.08 -0.09 -0.01 -0.02 0.02 -0.08 -0.09 0.21 4 6 -0.02 -0.19 0.09 0.00 0.05 -0.02 0.07 0.12 -0.21 5 1 0.01 -0.17 -0.13 0.00 0.04 0.03 0.00 -0.44 -0.09 6 1 0.01 0.17 -0.13 0.00 -0.04 0.03 0.00 -0.44 0.09 7 6 0.00 0.13 -0.01 -0.01 -0.05 0.01 -0.01 0.00 0.00 8 1 -0.08 -0.05 0.13 0.04 0.02 -0.04 0.02 -0.01 0.02 9 6 0.00 -0.13 -0.01 -0.01 0.05 0.01 0.01 0.00 0.00 10 1 -0.08 0.05 0.13 0.04 -0.02 -0.04 -0.02 -0.01 -0.02 11 1 -0.03 0.08 0.00 0.01 -0.02 0.00 0.15 -0.10 -0.24 12 1 -0.03 -0.08 0.00 0.01 0.02 0.00 -0.15 -0.10 0.24 13 6 0.02 -0.02 -0.01 0.00 0.01 0.00 0.02 0.01 -0.03 14 1 -0.31 -0.01 0.06 0.07 0.00 -0.02 0.21 0.00 -0.07 15 1 -0.06 -0.04 0.26 0.01 0.00 -0.06 0.03 0.05 -0.13 16 6 0.02 0.02 -0.01 0.00 -0.01 0.00 -0.02 0.01 0.03 17 1 -0.31 0.01 0.06 0.07 0.00 -0.02 -0.21 0.00 0.07 18 1 -0.06 0.04 0.26 0.01 0.00 -0.06 -0.03 0.05 0.13 19 8 0.00 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 20 8 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 21 6 0.06 0.00 -0.03 0.08 0.00 -0.03 0.00 0.00 0.00 22 1 -0.24 0.00 0.36 -0.38 0.00 0.57 0.00 0.00 0.00 23 1 -0.39 0.00 -0.13 -0.66 0.00 -0.19 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2966.6777 3016.5013 3032.3276 Red. masses -- 1.0723 1.0614 1.0605 Frc consts -- 5.5606 5.6902 5.7450 IR Inten -- 203.6844 36.2197 76.4949 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.01 -0.01 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 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 12 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 13 6 0.00 0.00 0.00 -0.04 -0.03 0.02 -0.03 -0.03 0.02 14 1 0.00 0.00 -0.01 -0.09 0.13 -0.36 -0.10 0.16 -0.42 15 1 0.01 0.00 0.00 0.53 0.18 0.15 0.49 0.16 0.14 16 6 0.00 0.00 0.00 0.04 -0.03 -0.02 -0.03 0.03 0.02 17 1 0.00 0.00 -0.01 0.09 0.13 0.36 -0.10 -0.15 -0.41 18 1 0.01 0.00 0.00 -0.53 0.18 -0.15 0.49 -0.16 0.14 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 -0.07 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.79 0.00 0.58 0.00 0.00 0.00 -0.01 0.00 -0.01 23 1 0.02 0.00 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3033.4154 3058.2820 3111.5671 Red. masses -- 1.1032 1.1034 1.0958 Frc consts -- 5.9810 6.0807 6.2507 IR Inten -- 3.7217 54.7726 40.9577 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 11 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 12 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 13 6 -0.04 0.01 -0.05 -0.04 0.00 -0.05 0.00 0.00 0.00 14 1 0.11 -0.20 0.53 0.10 -0.19 0.49 0.00 0.00 0.00 15 1 0.36 0.13 0.09 0.42 0.15 0.10 0.00 0.00 0.00 16 6 0.04 0.01 0.05 -0.04 0.00 -0.05 0.00 0.00 0.00 17 1 -0.11 -0.21 -0.54 0.10 0.19 0.49 0.00 0.00 0.00 18 1 -0.35 0.13 -0.08 0.42 -0.15 0.10 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.09 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 -0.07 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.22 0.00 -0.96 58 59 60 A A A Frequencies -- 3160.3545 3163.3311 3182.8120 Red. masses -- 1.0857 1.0878 1.0910 Frc consts -- 6.3891 6.4135 6.5119 IR Inten -- 18.0127 2.4050 29.6772 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.02 -0.01 -0.01 0.01 0.02 0.02 -0.04 2 6 -0.01 -0.05 0.00 0.01 0.06 0.00 0.00 0.03 0.00 3 6 0.01 -0.05 0.00 0.01 -0.06 0.00 0.00 0.03 0.00 4 6 -0.01 0.01 0.02 -0.01 0.01 0.01 -0.02 0.02 0.04 5 1 -0.13 -0.16 0.24 0.08 0.11 -0.16 -0.26 -0.31 0.49 6 1 0.13 -0.16 -0.24 0.08 -0.10 -0.16 0.26 -0.31 -0.49 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 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.09 0.62 -0.03 -0.09 0.66 -0.03 0.04 -0.31 0.02 12 1 0.08 0.62 0.03 -0.09 -0.67 -0.03 -0.04 -0.31 -0.02 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.01 -0.02 0.00 0.01 -0.03 0.00 0.00 0.01 15 1 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.01 0.02 0.00 -0.01 -0.03 0.00 0.00 -0.01 18 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3198.6442 3240.2235 3259.6064 Red. masses -- 1.0968 1.0893 1.1027 Frc consts -- 6.6114 6.7380 6.9027 IR Inten -- 25.2832 0.3591 8.2308 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.02 -0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.27 -0.34 0.51 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.27 0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 -0.02 0.04 0.04 0.02 -0.04 -0.04 8 1 0.00 0.00 0.00 0.21 -0.43 -0.51 -0.20 0.44 0.51 9 6 0.00 0.00 0.00 0.02 0.04 -0.04 0.02 0.04 -0.04 10 1 0.00 0.00 0.00 -0.21 -0.43 0.52 -0.20 -0.44 0.51 11 1 -0.03 0.20 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 12 1 -0.03 -0.20 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 23 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 923.870531806.468921945.98538 X 0.99964 0.00000 -0.02683 Y 0.00000 1.00000 -0.00002 Z 0.02683 0.00002 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09375 0.04795 0.04451 Rotational constants (GHZ): 1.95346 0.99904 0.92742 1 imaginary frequencies ignored. Zero-point vibrational energy 507887.8 (Joules/Mol) 121.38811 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 94.80 160.16 189.70 233.98 241.33 (Kelvin) 334.60 380.66 562.78 759.01 790.30 838.21 859.50 1008.57 1071.32 1123.96 1176.32 1177.47 1205.12 1222.08 1247.14 1332.11 1383.33 1383.72 1398.66 1450.48 1463.08 1474.67 1513.38 1542.84 1554.13 1599.02 1674.70 1708.77 1714.06 1724.84 1744.67 1775.34 1856.88 1877.61 1904.98 1971.55 2021.69 2100.06 2102.41 2134.52 2184.29 2214.28 2257.40 2263.83 2320.98 4268.38 4340.07 4362.84 4364.40 4400.18 4476.85 4547.04 4551.32 4579.35 4602.13 4661.95 4689.84 Zero-point correction= 0.193444 (Hartree/Particle) Thermal correction to Energy= 0.202931 Thermal correction to Enthalpy= 0.203876 Thermal correction to Gibbs Free Energy= 0.158440 Sum of electronic and zero-point Energies= -500.297142 Sum of electronic and thermal Energies= -500.287655 Sum of electronic and thermal Enthalpies= -500.286711 Sum of electronic and thermal Free Energies= -500.332147 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.341 36.670 95.628 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.564 Vibrational 125.564 30.709 25.096 Vibration 1 0.597 1.971 4.273 Vibration 2 0.607 1.940 3.246 Vibration 3 0.612 1.922 2.919 Vibration 4 0.623 1.888 2.519 Vibration 5 0.624 1.882 2.461 Vibration 6 0.653 1.791 1.859 Vibration 7 0.671 1.738 1.631 Vibration 8 0.759 1.489 0.996 Vibration 9 0.882 1.189 0.593 Vibration 10 0.905 1.141 0.546 Vibration 11 0.939 1.069 0.481 Vibration 12 0.955 1.037 0.454 Q Log10(Q) Ln(Q) Total Bot 0.132731D-72 -72.877027 -167.805557 Total V=0 0.126173D+17 16.100967 37.073846 Vib (Bot) 0.279098D-86 -86.554244 -199.298511 Vib (Bot) 1 0.313190D+01 0.495808 1.141641 Vib (Bot) 2 0.183938D+01 0.264670 0.609426 Vib (Bot) 3 0.154551D+01 0.189072 0.435354 Vib (Bot) 4 0.124215D+01 0.094175 0.216846 Vib (Bot) 5 0.120233D+01 0.080025 0.184265 Vib (Bot) 6 0.845978D+00 -0.072641 -0.167262 Vib (Bot) 7 0.732477D+00 -0.135206 -0.311323 Vib (Bot) 8 0.458600D+00 -0.338566 -0.779577 Vib (Bot) 9 0.303858D+00 -0.517330 -1.191196 Vib (Bot) 10 0.285900D+00 -0.543786 -1.252114 Vib (Bot) 11 0.260886D+00 -0.583549 -1.343672 Vib (Bot) 12 0.250631D+00 -0.600965 -1.383772 Vib (V=0) 0.265308D+03 2.423750 5.580892 Vib (V=0) 1 0.367156D+01 0.564851 1.300617 Vib (V=0) 2 0.240612D+01 0.381318 0.878017 Vib (V=0) 3 0.212438D+01 0.327232 0.753479 Vib (V=0) 4 0.183901D+01 0.264584 0.609226 Vib (V=0) 5 0.180216D+01 0.255792 0.588983 Vib (V=0) 6 0.148269D+01 0.171050 0.393858 Vib (V=0) 7 0.138686D+01 0.142033 0.327043 Vib (V=0) 8 0.117846D+01 0.071316 0.164212 Vib (V=0) 9 0.108509D+01 0.035465 0.081662 Vib (V=0) 10 0.107597D+01 0.031799 0.073220 Vib (V=0) 11 0.106397D+01 0.026929 0.062007 Vib (V=0) 12 0.105930D+01 0.025019 0.057608 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.645115D+06 5.809637 13.377184 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004438 -0.000001528 -0.000001272 2 6 -0.000002111 0.000004271 0.000002642 3 6 -0.000004360 -0.000002462 -0.000000850 4 6 -0.000002403 0.000001540 0.000001658 5 1 -0.000001538 -0.000000002 0.000000265 6 1 -0.000000964 0.000000369 -0.000000016 7 6 -0.000007027 -0.000003536 -0.000002528 8 1 -0.000000099 0.000001988 0.000002363 9 6 0.000012810 -0.000003395 0.000003942 10 1 0.000001131 0.000002113 -0.000001564 11 1 -0.000000120 -0.000000020 0.000001228 12 1 0.000000115 0.000000115 -0.000001808 13 6 0.000002488 -0.000001271 -0.000006013 14 1 -0.000000135 -0.000000581 -0.000000761 15 1 0.000000226 0.000000983 -0.000000274 16 6 0.000000500 -0.000001348 0.000000013 17 1 0.000000958 -0.000000264 -0.000000860 18 1 0.000000682 0.000000326 -0.000001846 19 8 0.000003277 0.000010761 -0.000001948 20 8 0.000000290 0.000005088 -0.000001154 21 6 -0.000006318 -0.000009360 0.000003748 22 1 -0.000000510 -0.000002685 0.000002612 23 1 -0.000001329 -0.000001102 0.000002423 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012810 RMS 0.000003300 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000011181 RMS 0.000001522 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 --- -0.03048 0.00063 0.00209 0.00348 0.00460 Eigenvalues --- 0.01312 0.01323 0.01420 0.01621 0.01926 Eigenvalues --- 0.02134 0.02343 0.02537 0.02912 0.02988 Eigenvalues --- 0.03514 0.04053 0.04216 0.04450 0.04632 Eigenvalues --- 0.04969 0.05213 0.05369 0.05407 0.07163 Eigenvalues --- 0.07386 0.08133 0.08404 0.08442 0.09061 Eigenvalues --- 0.09927 0.10479 0.10636 0.11630 0.11815 Eigenvalues --- 0.11895 0.13271 0.14273 0.18201 0.19476 Eigenvalues --- 0.24539 0.25586 0.26775 0.27962 0.28371 Eigenvalues --- 0.31353 0.31973 0.32373 0.32974 0.33210 Eigenvalues --- 0.33249 0.33664 0.34740 0.35392 0.35397 Eigenvalues --- 0.35803 0.35975 0.37097 0.37099 0.40582 Eigenvalues --- 0.42545 0.43450 0.44316 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D58 D67 1 0.56947 0.56941 -0.17308 0.17307 0.15256 D63 D33 D3 D46 D20 1 -0.15254 0.12041 -0.12039 -0.11464 0.11462 Angle between quadratic step and forces= 73.16 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00017781 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61304 0.00000 0.00000 0.00002 0.00002 2.61306 R2 2.66723 0.00000 0.00000 -0.00001 -0.00001 2.66722 R3 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R4 4.34865 0.00000 0.00000 -0.00033 -0.00033 4.34832 R5 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R6 2.86223 0.00000 0.00000 0.00001 0.00001 2.86224 R7 2.61305 0.00000 0.00000 0.00001 0.00001 2.61306 R8 4.34806 0.00000 0.00000 0.00026 0.00026 4.34832 R9 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R10 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R11 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R12 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R13 2.61425 0.00000 0.00000 0.00000 0.00000 2.61425 R14 2.63211 0.00000 0.00000 0.00001 0.00001 2.63212 R15 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R16 2.63218 -0.00001 0.00000 -0.00006 -0.00006 2.63212 R17 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R18 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R19 2.94355 0.00000 0.00000 0.00000 0.00000 2.94355 R20 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R21 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R22 2.68442 -0.00001 0.00000 -0.00002 -0.00002 2.68440 R23 2.68437 0.00000 0.00000 0.00002 0.00002 2.68440 R24 2.08726 0.00000 0.00000 -0.00001 -0.00001 2.08725 R25 2.06654 0.00000 0.00000 0.00001 0.00001 2.06655 A1 2.06895 0.00000 0.00000 -0.00001 -0.00001 2.06893 A2 2.09667 0.00000 0.00000 0.00001 0.00001 2.09668 A3 2.09023 0.00000 0.00000 0.00001 0.00001 2.09024 A4 1.69845 0.00000 0.00000 0.00004 0.00004 1.69849 A5 2.07694 0.00000 0.00000 0.00001 0.00001 2.07695 A6 2.10608 0.00000 0.00000 -0.00001 -0.00001 2.10607 A7 1.73631 0.00000 0.00000 -0.00004 -0.00004 1.73626 A8 1.64390 0.00000 0.00000 0.00004 0.00004 1.64394 A9 2.02369 0.00000 0.00000 -0.00001 -0.00001 2.02368 A10 1.69854 0.00000 0.00000 -0.00005 -0.00005 1.69849 A11 2.07696 0.00000 0.00000 -0.00001 -0.00001 2.07695 A12 2.10606 0.00000 0.00000 0.00001 0.00001 2.10607 A13 1.73621 0.00000 0.00000 0.00005 0.00005 1.73626 A14 1.64397 0.00000 0.00000 -0.00003 -0.00003 1.64394 A15 2.02367 0.00000 0.00000 0.00002 0.00002 2.02368 A16 2.06892 0.00000 0.00000 0.00002 0.00002 2.06893 A17 2.09025 0.00000 0.00000 -0.00001 -0.00001 2.09024 A18 2.09669 0.00000 0.00000 -0.00001 -0.00001 2.09668 A19 1.54602 0.00000 0.00000 0.00003 0.00003 1.54605 A20 1.86830 0.00000 0.00000 0.00008 0.00008 1.86838 A21 1.78482 0.00000 0.00000 0.00001 0.00001 1.78483 A22 2.22090 0.00000 0.00000 -0.00002 -0.00002 2.22089 A23 2.03269 0.00000 0.00000 -0.00005 -0.00005 2.03264 A24 1.90156 0.00000 0.00000 0.00000 0.00000 1.90156 A25 1.86846 0.00000 0.00000 -0.00008 -0.00008 1.86838 A26 1.54602 0.00000 0.00000 0.00003 0.00003 1.54605 A27 1.78482 0.00000 0.00000 0.00001 0.00001 1.78483 A28 2.22090 0.00000 0.00000 -0.00001 -0.00001 2.22089 A29 1.90153 0.00000 0.00000 0.00003 0.00003 1.90156 A30 2.03264 0.00000 0.00000 0.00000 0.00000 2.03264 A31 1.92272 0.00000 0.00000 0.00002 0.00002 1.92274 A32 1.88598 0.00000 0.00000 -0.00001 -0.00001 1.88597 A33 1.96918 0.00000 0.00000 -0.00001 -0.00001 1.96917 A34 1.83824 0.00000 0.00000 0.00000 0.00000 1.83825 A35 1.93665 0.00000 0.00000 0.00002 0.00002 1.93667 A36 1.90564 0.00000 0.00000 -0.00002 -0.00002 1.90562 A37 1.96917 0.00000 0.00000 0.00001 0.00001 1.96917 A38 1.92274 0.00000 0.00000 -0.00001 -0.00001 1.92274 A39 1.88597 0.00000 0.00000 0.00000 0.00000 1.88597 A40 1.93667 0.00000 0.00000 -0.00001 -0.00001 1.93667 A41 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A42 1.83825 0.00000 0.00000 0.00000 0.00000 1.83825 A43 1.84714 0.00000 0.00000 0.00008 0.00008 1.84721 A44 1.84715 0.00000 0.00000 0.00007 0.00007 1.84721 A45 1.87257 0.00000 0.00000 0.00003 0.00003 1.87260 A46 1.91797 0.00000 0.00000 -0.00002 -0.00002 1.91795 A47 1.91221 0.00000 0.00000 0.00000 0.00000 1.91220 A48 1.91794 0.00000 0.00000 0.00001 0.00001 1.91795 A49 1.91220 0.00000 0.00000 0.00001 0.00001 1.91220 A50 1.93007 0.00000 0.00000 -0.00003 -0.00003 1.93005 D1 -1.15230 0.00000 0.00000 -0.00005 -0.00005 -1.15234 D2 -2.98722 0.00000 0.00000 -0.00002 -0.00002 -2.98724 D3 0.58094 0.00000 0.00000 0.00002 0.00002 0.58096 D4 1.73973 0.00000 0.00000 -0.00003 -0.00003 1.73970 D5 -0.09519 0.00000 0.00000 -0.00001 -0.00001 -0.09520 D6 -2.81022 0.00000 0.00000 0.00004 0.00004 -2.81018 D7 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D8 2.89298 0.00000 0.00000 0.00000 0.00000 2.89298 D9 -2.89296 0.00000 0.00000 -0.00003 -0.00003 -2.89298 D10 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D11 -3.03987 0.00000 0.00000 0.00000 0.00000 -3.03986 D12 0.99652 0.00000 0.00000 -0.00001 -0.00001 0.99651 D13 -1.00140 0.00000 0.00000 -0.00004 -0.00004 -1.00145 D14 -0.92573 0.00000 0.00000 0.00001 0.00001 -0.92572 D15 3.11066 0.00000 0.00000 0.00000 0.00000 3.11066 D16 1.11273 0.00000 0.00000 -0.00003 -0.00003 1.11270 D17 1.11975 0.00000 0.00000 0.00000 0.00000 1.11975 D18 -1.12705 0.00000 0.00000 -0.00001 -0.00001 -1.12706 D19 -3.12497 0.00000 0.00000 -0.00004 -0.00004 -3.12502 D20 -0.55043 0.00000 0.00000 -0.00005 -0.00005 -0.55047 D21 -2.72538 0.00000 0.00000 -0.00004 -0.00004 -2.72542 D22 1.55813 0.00000 0.00000 -0.00004 -0.00004 1.55809 D23 1.21340 0.00000 0.00000 0.00002 0.00002 1.21342 D24 -0.96155 0.00000 0.00000 0.00003 0.00003 -0.96153 D25 -2.96123 0.00000 0.00000 0.00003 0.00003 -2.96120 D26 3.00535 0.00000 0.00000 -0.00001 -0.00001 3.00534 D27 0.83039 0.00000 0.00000 0.00000 0.00000 0.83039 D28 -1.16928 0.00000 0.00000 0.00000 0.00000 -1.16928 D29 1.15240 0.00000 0.00000 -0.00005 -0.00005 1.15234 D30 -1.73963 0.00000 0.00000 -0.00006 -0.00006 -1.73970 D31 2.98727 0.00000 0.00000 -0.00002 -0.00002 2.98724 D32 0.09523 0.00000 0.00000 -0.00003 -0.00003 0.09520 D33 -0.58097 0.00000 0.00000 0.00001 0.00001 -0.58096 D34 2.81018 0.00000 0.00000 0.00000 0.00000 2.81018 D35 -0.99650 0.00000 0.00000 -0.00001 -0.00001 -0.99651 D36 3.03985 0.00000 0.00000 0.00001 0.00001 3.03987 D37 1.00145 0.00000 0.00000 0.00000 0.00000 1.00145 D38 -3.11066 0.00000 0.00000 0.00000 0.00000 -3.11066 D39 0.92570 0.00000 0.00000 0.00002 0.00002 0.92572 D40 -1.11271 0.00000 0.00000 0.00001 0.00001 -1.11270 D41 1.12708 0.00000 0.00000 -0.00002 -0.00002 1.12706 D42 -1.11975 0.00000 0.00000 0.00001 0.00001 -1.11975 D43 3.12502 0.00000 0.00000 -0.00001 -0.00001 3.12502 D44 2.72544 0.00000 0.00000 -0.00001 -0.00001 2.72543 D45 -1.55808 0.00000 0.00000 0.00000 0.00000 -1.55809 D46 0.55052 0.00000 0.00000 -0.00004 -0.00004 0.55048 D47 0.96146 0.00000 0.00000 0.00006 0.00006 0.96153 D48 2.96113 0.00000 0.00000 0.00007 0.00007 2.96120 D49 -1.21345 0.00000 0.00000 0.00003 0.00003 -1.21342 D50 -0.83041 0.00000 0.00000 0.00002 0.00002 -0.83039 D51 1.16926 0.00000 0.00000 0.00003 0.00003 1.16928 D52 -3.00533 0.00000 0.00000 -0.00001 -0.00001 -3.00534 D53 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D54 1.77286 0.00000 0.00000 -0.00001 -0.00001 1.77285 D55 -1.91797 0.00000 0.00000 0.00003 0.00003 -1.91794 D56 -1.77277 0.00000 0.00000 -0.00008 -0.00008 -1.77285 D57 0.00012 0.00000 0.00000 -0.00012 -0.00012 0.00000 D58 2.59247 0.00000 0.00000 -0.00007 -0.00007 2.59239 D59 1.91787 0.00000 0.00000 0.00007 0.00007 1.91794 D60 -2.59243 0.00000 0.00000 0.00004 0.00004 -2.59240 D61 -0.00008 0.00000 0.00000 0.00008 0.00008 0.00000 D62 2.16096 0.00000 0.00000 -0.00031 -0.00031 2.16065 D63 -2.47146 0.00000 0.00000 -0.00028 -0.00028 -2.47174 D64 0.18757 0.00000 0.00000 -0.00041 -0.00041 0.18717 D65 -2.16100 0.00000 0.00000 0.00035 0.00035 -2.16065 D66 -0.18744 0.00000 0.00000 0.00028 0.00028 -0.18717 D67 2.47143 0.00000 0.00000 0.00031 0.00031 2.47174 D68 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D69 2.16727 0.00000 0.00000 0.00005 0.00005 2.16731 D70 -2.09736 0.00000 0.00000 0.00004 0.00004 -2.09732 D71 -2.16734 0.00000 0.00000 0.00002 0.00002 -2.16732 D72 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D73 2.01853 0.00000 0.00000 0.00001 0.00001 2.01855 D74 2.09729 0.00000 0.00000 0.00002 0.00002 2.09732 D75 -2.01857 0.00000 0.00000 0.00002 0.00002 -2.01855 D76 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 D77 0.30197 0.00000 0.00000 -0.00053 -0.00053 0.30144 D78 -1.78270 0.00000 0.00000 -0.00055 -0.00055 -1.78325 D79 2.37654 0.00000 0.00000 -0.00050 -0.00050 2.37604 D80 -0.30202 0.00000 0.00000 0.00058 0.00058 -0.30144 D81 1.78266 0.00000 0.00000 0.00058 0.00058 1.78325 D82 -2.37660 0.00000 0.00000 0.00056 0.00056 -2.37604 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001165 0.001800 YES RMS Displacement 0.000178 0.001200 YES Predicted change in Energy=-4.597152D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3828 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4114 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0871 -DE/DX = 0.0 ! ! R4 R(2,7) 2.3012 -DE/DX = 0.0 ! ! R5 R(2,12) 1.0889 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5146 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3828 -DE/DX = 0.0 ! ! R8 R(3,9) 2.3009 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0889 -DE/DX = 0.0 ! ! R10 R(3,13) 1.5146 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0871 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0814 -DE/DX = 0.0 ! ! R13 R(7,9) 1.3834 -DE/DX = 0.0 ! ! R14 R(7,20) 1.3929 -DE/DX = 0.0 ! ! R15 R(9,10) 1.0814 -DE/DX = 0.0 ! ! R16 R(9,19) 1.3929 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0983 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0987 -DE/DX = 0.0 ! ! R19 R(13,16) 1.5577 -DE/DX = 0.0 ! ! R20 R(16,17) 1.0983 -DE/DX = 0.0 ! ! R21 R(16,18) 1.0987 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4205 -DE/DX = 0.0 ! ! R23 R(20,21) 1.4205 -DE/DX = 0.0 ! ! R24 R(21,22) 1.1045 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0936 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.5419 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.1305 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.7616 -DE/DX = 0.0 ! ! A4 A(1,2,7) 97.3139 -DE/DX = 0.0 ! ! A5 A(1,2,12) 119.0 -DE/DX = 0.0 ! ! A6 A(1,2,16) 120.6697 -DE/DX = 0.0 ! ! A7 A(7,2,12) 99.483 -DE/DX = 0.0 ! ! A8 A(7,2,16) 94.1884 -DE/DX = 0.0 ! ! A9 A(12,2,16) 115.9492 -DE/DX = 0.0 ! ! A10 A(4,3,9) 97.3191 -DE/DX = 0.0 ! ! A11 A(4,3,11) 119.0011 -DE/DX = 0.0 ! ! A12 A(4,3,13) 120.6685 -DE/DX = 0.0 ! ! A13 A(9,3,11) 99.4775 -DE/DX = 0.0 ! ! A14 A(9,3,13) 94.1924 -DE/DX = 0.0 ! ! A15 A(11,3,13) 115.9476 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.5403 -DE/DX = 0.0 ! ! A17 A(1,4,6) 119.7624 -DE/DX = 0.0 ! ! A18 A(3,4,6) 120.1313 -DE/DX = 0.0 ! ! A19 A(2,7,8) 88.5803 -DE/DX = 0.0 ! ! A20 A(2,7,9) 107.0457 -DE/DX = 0.0 ! ! A21 A(2,7,20) 102.2629 -DE/DX = 0.0 ! ! A22 A(8,7,9) 127.2484 -DE/DX = 0.0 ! ! A23 A(8,7,20) 116.4646 -DE/DX = 0.0 ! ! A24 A(9,7,20) 108.9513 -DE/DX = 0.0 ! ! A25 A(3,9,7) 107.0548 -DE/DX = 0.0 ! ! A26 A(3,9,10) 88.5806 -DE/DX = 0.0 ! ! A27 A(3,9,19) 102.2627 -DE/DX = 0.0 ! ! A28 A(7,9,10) 127.2482 -DE/DX = 0.0 ! ! A29 A(7,9,19) 108.9494 -DE/DX = 0.0 ! ! A30 A(10,9,19) 116.4616 -DE/DX = 0.0 ! ! A31 A(3,13,14) 110.1639 -DE/DX = 0.0 ! ! A32 A(3,13,15) 108.0586 -DE/DX = 0.0 ! ! A33 A(3,13,16) 112.8259 -DE/DX = 0.0 ! ! A34 A(14,13,15) 105.3236 -DE/DX = 0.0 ! ! A35 A(14,13,16) 110.9618 -DE/DX = 0.0 ! ! A36 A(15,13,16) 109.1853 -DE/DX = 0.0 ! ! A37 A(2,16,13) 112.8249 -DE/DX = 0.0 ! ! A38 A(2,16,17) 110.1651 -DE/DX = 0.0 ! ! A39 A(2,16,18) 108.0581 -DE/DX = 0.0 ! ! A40 A(13,16,17) 110.9631 -DE/DX = 0.0 ! ! A41 A(13,16,18) 109.184 -DE/DX = 0.0 ! ! A42 A(17,16,18) 105.3238 -DE/DX = 0.0 ! ! A43 A(9,19,21) 105.8331 -DE/DX = 0.0 ! ! A44 A(7,20,21) 105.8338 -DE/DX = 0.0 ! ! A45 A(19,21,20) 107.2904 -DE/DX = 0.0 ! ! A46 A(19,21,22) 109.8913 -DE/DX = 0.0 ! ! A47 A(19,21,23) 109.5613 -DE/DX = 0.0 ! ! A48 A(20,21,22) 109.8899 -DE/DX = 0.0 ! ! A49 A(20,21,23) 109.5608 -DE/DX = 0.0 ! ! A50 A(22,21,23) 110.585 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -66.0217 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -171.1549 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 33.2854 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 99.679 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -5.4542 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -161.0139 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0005 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 165.7557 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -165.7543 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.0009 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) -174.1716 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 57.0964 -DE/DX = 0.0 ! ! D13 D(1,2,7,20) -57.3763 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) -53.0404 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 178.2276 -DE/DX = 0.0 ! ! D16 D(12,2,7,20) 63.7548 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 64.1569 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -64.5751 -DE/DX = 0.0 ! ! D19 D(16,2,7,20) -179.0478 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -31.5371 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -156.1528 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 89.2742 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 69.5227 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -55.093 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -169.6659 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) 172.1938 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 47.5781 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -66.9948 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 66.0275 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -99.6737 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 171.1577 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) 5.4565 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -33.2874 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 161.0115 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -57.0953 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) 174.1708 -DE/DX = 0.0 ! ! D37 D(4,3,9,19) 57.3786 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -178.2276 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) 53.0385 -DE/DX = 0.0 ! ! D40 D(11,3,9,19) -63.7537 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 64.5767 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -64.1572 -DE/DX = 0.0 ! ! D43 D(13,3,9,19) 179.0506 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 156.1561 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -89.2716 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 31.5424 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 55.0878 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 169.6602 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -69.5258 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -47.5789 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 66.9934 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) -172.1926 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) -0.0013 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) 101.5774 -DE/DX = 0.0 ! ! D55 D(2,7,9,19) -109.8917 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) -101.5721 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) 0.0066 -DE/DX = 0.0 ! ! D58 D(8,7,9,19) 148.5375 -DE/DX = 0.0 ! ! D59 D(20,7,9,3) 109.8858 -DE/DX = 0.0 ! ! D60 D(20,7,9,10) -148.5355 -DE/DX = 0.0 ! ! D61 D(20,7,9,19) -0.0046 -DE/DX = 0.0 ! ! D62 D(2,7,20,21) 123.8141 -DE/DX = 0.0 ! ! D63 D(8,7,20,21) -141.6042 -DE/DX = 0.0 ! ! D64 D(9,7,20,21) 10.7472 -DE/DX = 0.0 ! ! D65 D(3,9,19,21) -123.8161 -DE/DX = 0.0 ! ! D66 D(7,9,19,21) -10.7397 -DE/DX = 0.0 ! ! D67 D(10,9,19,21) 141.6028 -DE/DX = 0.0 ! ! D68 D(3,13,16,2) -0.0031 -DE/DX = 0.0 ! ! D69 D(3,13,16,17) 124.1753 -DE/DX = 0.0 ! ! D70 D(3,13,16,18) -120.1702 -DE/DX = 0.0 ! ! D71 D(14,13,16,2) -124.1795 -DE/DX = 0.0 ! ! D72 D(14,13,16,17) -0.0011 -DE/DX = 0.0 ! ! D73 D(14,13,16,18) 115.6534 -DE/DX = 0.0 ! ! D74 D(15,13,16,2) 120.1661 -DE/DX = 0.0 ! ! D75 D(15,13,16,17) -115.6554 -DE/DX = 0.0 ! ! D76 D(15,13,16,18) -0.0009 -DE/DX = 0.0 ! ! D77 D(9,19,21,20) 17.3015 -DE/DX = 0.0 ! ! D78 D(9,19,21,22) -102.141 -DE/DX = 0.0 ! ! D79 D(9,19,21,23) 136.1658 -DE/DX = 0.0 ! ! D80 D(7,20,21,19) -17.3044 -DE/DX = 0.0 ! ! D81 D(7,20,21,22) 102.1391 -DE/DX = 0.0 ! ! D82 D(7,20,21,23) -136.169 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-272|Freq|RB3LYP|6-31G(d)|C9H12O2|RW1515|14- Nov-2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d) Freq||Title Card Required||0,1|C,-0.7851257341,0.7048967231,1.52 9674145|C,-1.1079520429,1.3662212462,0.35900475|C,-1.1077005379,-1.366 5590407,0.3574219761|C,-0.7849978559,-0.7065421962,1.5288694093|H,-0.3 182647659,1.2440880219,2.3500710953|H,-0.3180564894,-1.2465966691,2.34 86510896|C,0.7164965435,0.6922149163,-0.8708934512|H,0.3884073008,1.34 71782841,-1.6663885344|C,0.7164400098,-0.6911840024,-0.8716013682|H,0. 3883875571,-1.3453040575,-1.6678076732|H,-0.9702323984,-2.445464919,0. 3042526031|H,-0.9706218201,2.4452056986,0.3070968146|C,-2.1156530244,- 0.7785198286,-0.6081627144|H,-1.9444975023,-1.1708611218,-1.6196393971 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0110,-0.00000242|||@ ACHIEVEMENT-- THE MAN WHO ROWS THE BOAT GENERALLY DOESN'T HAVE TIME TO ROCK IT. -- FROM THE BACK OF A SUGAR PACKET Job cpu time: 0 days 0 hours 9 minutes 35.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 14 20:01:30 2017.