Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7824. 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 30-Nov-2016 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\hjk114\3rd Year Labs\ex 2\ex2-ENDO-B3LYP-noeigen.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity integr al=grid=ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=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 -0.62244 -0.69934 -0.95615 C -0.62255 0.7 -0.95559 C -2.40396 -0.00037 0.32813 H -0.29559 1.41495 -1.68622 H -3.44951 -0.00038 -0.00442 H -0.295 -1.41376 -1.68704 O -1.74902 -1.16433 -0.2443 O -1.74932 1.16418 -0.24338 H -2.23769 -0.00079 1.41332 C 0.60036 -0.70416 1.45244 C 0.6003 0.70379 1.45259 C 0.99033 1.35664 0.29103 C 2.0808 0.77143 -0.57435 C 2.08127 -0.77114 -0.57408 C 0.99073 -1.35671 0.29088 H 0.13849 -1.24967 2.27008 H 0.13852 1.2491 2.27041 H 0.83597 2.43005 0.18915 H 2.01789 1.15697 -1.60873 H 2.0193 -1.1571 -1.60835 H 0.83622 -2.43004 0.1885 H 3.05479 -1.13633 -0.1818 H 3.05434 1.13738 -0.18287 Add virtual bond connecting atoms C12 and C2 Dist= 4.05D+00. Add virtual bond connecting atoms C15 and C1 Dist= 4.05D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3993 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.0732 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.4114 calculate D2E/DX2 analytically ! ! R4 R(1,15) 2.1423 calculate D2E/DX2 analytically ! ! R5 R(2,4) 1.0733 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.4115 calculate D2E/DX2 analytically ! ! R7 R(2,12) 2.1416 calculate D2E/DX2 analytically ! ! R8 R(3,5) 1.0972 calculate D2E/DX2 analytically ! ! R9 R(3,7) 1.4531 calculate D2E/DX2 analytically ! ! R10 R(3,8) 1.453 calculate D2E/DX2 analytically ! ! R11 R(3,9) 1.0979 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.408 calculate D2E/DX2 analytically ! ! R13 R(10,15) 1.3883 calculate D2E/DX2 analytically ! ! R14 R(10,16) 1.086 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.3884 calculate D2E/DX2 analytically ! ! R16 R(11,17) 1.086 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.5101 calculate D2E/DX2 analytically ! ! R18 R(12,18) 1.0892 calculate D2E/DX2 analytically ! ! R19 R(13,14) 1.5426 calculate D2E/DX2 analytically ! ! R20 R(13,19) 1.1057 calculate D2E/DX2 analytically ! ! R21 R(13,23) 1.1113 calculate D2E/DX2 analytically ! ! R22 R(14,15) 1.5101 calculate D2E/DX2 analytically ! ! R23 R(14,20) 1.1057 calculate D2E/DX2 analytically ! ! R24 R(14,22) 1.1113 calculate D2E/DX2 analytically ! ! R25 R(15,21) 1.0892 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 131.7567 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 109.219 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 107.8595 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 111.5733 calculate D2E/DX2 analytically ! ! A5 A(6,1,15) 87.8462 calculate D2E/DX2 analytically ! ! A6 A(7,1,15) 101.9097 calculate D2E/DX2 analytically ! ! A7 A(1,2,4) 131.7481 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 109.2155 calculate D2E/DX2 analytically ! ! A9 A(1,2,12) 107.8648 calculate D2E/DX2 analytically ! ! A10 A(4,2,8) 111.569 calculate D2E/DX2 analytically ! ! A11 A(4,2,12) 87.856 calculate D2E/DX2 analytically ! ! A12 A(8,2,12) 101.9261 calculate D2E/DX2 analytically ! ! A13 A(5,3,7) 108.066 calculate D2E/DX2 analytically ! ! A14 A(5,3,8) 108.067 calculate D2E/DX2 analytically ! ! A15 A(5,3,9) 116.3553 calculate D2E/DX2 analytically ! ! A16 A(7,3,8) 106.4977 calculate D2E/DX2 analytically ! ! A17 A(7,3,9) 108.7129 calculate D2E/DX2 analytically ! ! A18 A(8,3,9) 108.7144 calculate D2E/DX2 analytically ! ! A19 A(1,7,3) 107.1306 calculate D2E/DX2 analytically ! ! A20 A(2,8,3) 107.1305 calculate D2E/DX2 analytically ! ! A21 A(11,10,15) 118.0427 calculate D2E/DX2 analytically ! ! A22 A(11,10,16) 120.1456 calculate D2E/DX2 analytically ! ! A23 A(15,10,16) 120.8903 calculate D2E/DX2 analytically ! ! A24 A(10,11,12) 118.0424 calculate D2E/DX2 analytically ! ! A25 A(10,11,17) 120.1468 calculate D2E/DX2 analytically ! ! A26 A(12,11,17) 120.8886 calculate D2E/DX2 analytically ! ! A27 A(2,12,11) 97.542 calculate D2E/DX2 analytically ! ! A28 A(2,12,13) 95.2464 calculate D2E/DX2 analytically ! ! A29 A(2,12,18) 98.1042 calculate D2E/DX2 analytically ! ! A30 A(11,12,13) 120.0051 calculate D2E/DX2 analytically ! ! A31 A(11,12,18) 120.1219 calculate D2E/DX2 analytically ! ! A32 A(13,12,18) 115.5075 calculate D2E/DX2 analytically ! ! A33 A(12,13,14) 112.8079 calculate D2E/DX2 analytically ! ! A34 A(12,13,19) 111.0933 calculate D2E/DX2 analytically ! ! A35 A(12,13,23) 107.6449 calculate D2E/DX2 analytically ! ! A36 A(14,13,19) 110.4182 calculate D2E/DX2 analytically ! ! A37 A(14,13,23) 109.2068 calculate D2E/DX2 analytically ! ! A38 A(19,13,23) 105.3413 calculate D2E/DX2 analytically ! ! A39 A(13,14,15) 112.8089 calculate D2E/DX2 analytically ! ! A40 A(13,14,20) 110.4199 calculate D2E/DX2 analytically ! ! A41 A(13,14,22) 109.2051 calculate D2E/DX2 analytically ! ! A42 A(15,14,20) 111.0976 calculate D2E/DX2 analytically ! ! A43 A(15,14,22) 107.6387 calculate D2E/DX2 analytically ! ! A44 A(20,14,22) 105.3419 calculate D2E/DX2 analytically ! ! A45 A(1,15,10) 97.531 calculate D2E/DX2 analytically ! ! A46 A(1,15,14) 95.2435 calculate D2E/DX2 analytically ! ! A47 A(1,15,21) 98.0972 calculate D2E/DX2 analytically ! ! A48 A(10,15,14) 120.0019 calculate D2E/DX2 analytically ! ! A49 A(10,15,21) 120.1278 calculate D2E/DX2 analytically ! ! A50 A(14,15,21) 115.5135 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,4) 0.0324 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 146.4274 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,12) -103.5575 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,4) -146.3973 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) -0.0023 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,12) 110.0128 calculate D2E/DX2 analytically ! ! D7 D(15,1,2,4) 103.6076 calculate D2E/DX2 analytically ! ! D8 D(15,1,2,8) -109.9975 calculate D2E/DX2 analytically ! ! D9 D(15,1,2,12) 0.0176 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,3) -5.5232 calculate D2E/DX2 analytically ! ! D11 D(6,1,7,3) -159.1913 calculate D2E/DX2 analytically ! ! D12 D(15,1,7,3) 108.3964 calculate D2E/DX2 analytically ! ! D13 D(2,1,15,10) 57.2418 calculate D2E/DX2 analytically ! ! D14 D(2,1,15,14) -63.9987 calculate D2E/DX2 analytically ! ! D15 D(2,1,15,21) 179.2611 calculate D2E/DX2 analytically ! ! D16 D(6,1,15,10) -169.2813 calculate D2E/DX2 analytically ! ! D17 D(6,1,15,14) 69.4782 calculate D2E/DX2 analytically ! ! D18 D(6,1,15,21) -47.262 calculate D2E/DX2 analytically ! ! D19 D(7,1,15,10) -57.6819 calculate D2E/DX2 analytically ! ! D20 D(7,1,15,14) -178.9224 calculate D2E/DX2 analytically ! ! D21 D(7,1,15,21) 64.3374 calculate D2E/DX2 analytically ! ! D22 D(1,2,8,3) 5.527 calculate D2E/DX2 analytically ! ! D23 D(4,2,8,3) 159.1663 calculate D2E/DX2 analytically ! ! D24 D(12,2,8,3) -108.4051 calculate D2E/DX2 analytically ! ! D25 D(1,2,12,11) -57.2716 calculate D2E/DX2 analytically ! ! D26 D(1,2,12,13) 63.9748 calculate D2E/DX2 analytically ! ! D27 D(1,2,12,18) -179.2893 calculate D2E/DX2 analytically ! ! D28 D(4,2,12,11) 169.2554 calculate D2E/DX2 analytically ! ! D29 D(4,2,12,13) -69.4982 calculate D2E/DX2 analytically ! ! D30 D(4,2,12,18) 47.2377 calculate D2E/DX2 analytically ! ! D31 D(8,2,12,11) 57.6577 calculate D2E/DX2 analytically ! ! D32 D(8,2,12,13) 178.9041 calculate D2E/DX2 analytically ! ! D33 D(8,2,12,18) -64.36 calculate D2E/DX2 analytically ! ! D34 D(5,3,7,1) 124.6408 calculate D2E/DX2 analytically ! ! D35 D(8,3,7,1) 8.7392 calculate D2E/DX2 analytically ! ! D36 D(9,3,7,1) -108.2374 calculate D2E/DX2 analytically ! ! D37 D(5,3,8,2) -124.6415 calculate D2E/DX2 analytically ! ! D38 D(7,3,8,2) -8.7405 calculate D2E/DX2 analytically ! ! D39 D(9,3,8,2) 108.2351 calculate D2E/DX2 analytically ! ! D40 D(15,10,11,12) 0.014 calculate D2E/DX2 analytically ! ! D41 D(15,10,11,17) 169.1242 calculate D2E/DX2 analytically ! ! D42 D(16,10,11,12) -169.1004 calculate D2E/DX2 analytically ! ! D43 D(16,10,11,17) 0.0097 calculate D2E/DX2 analytically ! ! D44 D(11,10,15,1) -65.0971 calculate D2E/DX2 analytically ! ! D45 D(11,10,15,14) 35.4347 calculate D2E/DX2 analytically ! ! D46 D(11,10,15,21) -169.042 calculate D2E/DX2 analytically ! ! D47 D(16,10,15,1) 103.9326 calculate D2E/DX2 analytically ! ! D48 D(16,10,15,14) -155.5356 calculate D2E/DX2 analytically ! ! D49 D(16,10,15,21) -0.0123 calculate D2E/DX2 analytically ! ! D50 D(10,11,12,2) 65.104 calculate D2E/DX2 analytically ! ! D51 D(10,11,12,13) -35.4386 calculate D2E/DX2 analytically ! ! D52 D(10,11,12,18) 169.0626 calculate D2E/DX2 analytically ! ! D53 D(17,11,12,2) -103.9217 calculate D2E/DX2 analytically ! ! D54 D(17,11,12,13) 155.5357 calculate D2E/DX2 analytically ! ! D55 D(17,11,12,18) 0.0369 calculate D2E/DX2 analytically ! ! D56 D(2,12,13,14) -68.1447 calculate D2E/DX2 analytically ! ! D57 D(2,12,13,19) 56.4559 calculate D2E/DX2 analytically ! ! D58 D(2,12,13,23) 171.3071 calculate D2E/DX2 analytically ! ! D59 D(11,12,13,14) 33.6982 calculate D2E/DX2 analytically ! ! D60 D(11,12,13,19) 158.2988 calculate D2E/DX2 analytically ! ! D61 D(11,12,13,23) -86.85 calculate D2E/DX2 analytically ! ! D62 D(18,12,13,14) -169.7207 calculate D2E/DX2 analytically ! ! D63 D(18,12,13,19) -45.1201 calculate D2E/DX2 analytically ! ! D64 D(18,12,13,23) 69.7311 calculate D2E/DX2 analytically ! ! D65 D(12,13,14,15) 0.031 calculate D2E/DX2 analytically ! ! D66 D(12,13,14,20) 125.0076 calculate D2E/DX2 analytically ! ! D67 D(12,13,14,22) -119.6111 calculate D2E/DX2 analytically ! ! D68 D(19,13,14,15) -124.9378 calculate D2E/DX2 analytically ! ! D69 D(19,13,14,20) 0.0387 calculate D2E/DX2 analytically ! ! D70 D(19,13,14,22) 115.4201 calculate D2E/DX2 analytically ! ! D71 D(23,13,14,15) 119.6815 calculate D2E/DX2 analytically ! ! D72 D(23,13,14,20) -115.3419 calculate D2E/DX2 analytically ! ! D73 D(23,13,14,22) 0.0394 calculate D2E/DX2 analytically ! ! D74 D(13,14,15,1) 68.0848 calculate D2E/DX2 analytically ! ! D75 D(13,14,15,10) -33.7427 calculate D2E/DX2 analytically ! ! D76 D(13,14,15,21) 169.6526 calculate D2E/DX2 analytically ! ! D77 D(20,14,15,1) -56.5221 calculate D2E/DX2 analytically ! ! D78 D(20,14,15,10) -158.3496 calculate D2E/DX2 analytically ! ! D79 D(20,14,15,21) 45.0457 calculate D2E/DX2 analytically ! ! D80 D(22,14,15,1) -171.3727 calculate D2E/DX2 analytically ! ! D81 D(22,14,15,10) 86.7998 calculate D2E/DX2 analytically ! ! D82 D(22,14,15,21) -69.805 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 -0.622436 -0.699341 -0.956146 2 6 0 -0.622552 0.700002 -0.955592 3 6 0 -2.403964 -0.000369 0.328127 4 1 0 -0.295592 1.414953 -1.686220 5 1 0 -3.449506 -0.000377 -0.004423 6 1 0 -0.294997 -1.413758 -1.687036 7 8 0 -1.749024 -1.164330 -0.244302 8 8 0 -1.749318 1.164179 -0.243380 9 1 0 -2.237688 -0.000791 1.413319 10 6 0 0.600361 -0.704164 1.452441 11 6 0 0.600297 0.703792 1.452590 12 6 0 0.990332 1.356637 0.291033 13 6 0 2.080801 0.771429 -0.574348 14 6 0 2.081270 -0.771135 -0.574081 15 6 0 0.990726 -1.356713 0.290882 16 1 0 0.138487 -1.249668 2.270078 17 1 0 0.138520 1.249099 2.270407 18 1 0 0.835966 2.430053 0.189148 19 1 0 2.017894 1.156974 -1.608733 20 1 0 2.019298 -1.157103 -1.608353 21 1 0 0.836224 -2.430040 0.188503 22 1 0 3.054787 -1.136334 -0.181801 23 1 0 3.054342 1.137382 -0.182874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399343 0.000000 3 C 2.304726 2.304752 0.000000 4 H 2.260547 1.073254 3.241290 0.000000 5 H 3.063764 3.063808 1.097154 3.844317 0.000000 6 H 1.073223 2.260594 3.241341 2.828711 3.844445 7 O 1.411431 2.291420 1.453075 3.293067 2.074601 8 O 2.291420 1.411491 1.453050 2.063491 2.074592 9 H 2.951504 2.951527 1.097857 3.922144 1.865072 10 C 2.701212 3.043981 3.284110 3.891604 4.361100 11 C 3.043989 2.700873 3.284181 3.340733 4.361152 12 C 2.895431 2.141644 3.655692 2.359350 4.651983 13 C 3.101036 2.731038 4.639316 2.701412 5.612913 14 C 2.731511 3.101685 4.639546 3.415451 5.613204 15 C 2.142314 2.895935 3.655814 3.639461 4.652151 16 H 3.360117 3.845171 3.434527 4.789668 4.428067 17 H 3.845272 3.359733 3.434799 3.983825 4.428315 18 H 3.637546 2.535898 4.052581 2.414095 4.930490 19 H 3.292889 2.758146 4.964242 2.329115 5.814270 20 H 2.759290 3.294588 4.965202 3.461250 5.815361 21 H 2.536381 3.637876 4.052359 4.424880 4.930311 22 H 3.783192 4.182548 5.598965 4.471843 6.605126 23 H 4.182128 3.782584 5.598991 3.682275 6.605027 6 7 8 9 10 6 H 0.000000 7 O 2.063466 0.000000 8 O 3.293167 2.328509 0.000000 9 H 3.922082 2.083344 2.083342 0.000000 10 C 3.340884 2.934331 3.447826 2.924173 0.000000 11 C 3.891378 3.447989 2.934103 2.924404 1.407956 12 C 3.638670 3.761107 2.797913 3.677261 2.397467 13 C 3.414313 4.303911 3.864402 4.816274 2.911520 14 C 2.701533 3.864519 4.304440 4.816284 2.510850 15 C 2.359766 2.798154 3.761406 3.677098 1.388317 16 H 3.984167 3.145169 3.963324 2.817789 1.086017 17 H 4.789582 3.963739 3.144880 2.818366 2.167395 18 H 4.424254 4.448555 2.910878 4.105478 3.387438 19 H 3.458939 4.630313 4.007010 5.346325 3.852794 20 H 2.329812 4.007610 4.631843 5.346914 3.403968 21 H 2.414568 2.910816 4.448591 4.104919 2.152166 22 H 3.682900 4.804299 5.326873 5.643063 2.980222 23 H 4.470894 5.326723 4.804116 5.643479 3.476718 11 12 13 14 15 11 C 0.000000 12 C 1.388362 0.000000 13 C 2.510965 1.510124 0.000000 14 C 2.911372 2.542829 1.542564 0.000000 15 C 2.397432 2.713350 2.542808 1.510082 0.000000 16 H 2.167386 3.381580 3.993517 3.477447 2.157542 17 H 1.086012 2.157561 3.477536 3.993336 3.381572 18 H 2.152162 1.089234 2.209881 3.518651 3.791292 19 H 3.403917 2.169069 1.105692 2.189092 3.313945 20 H 3.853033 3.314412 2.189106 1.105681 2.169078 21 H 3.387400 3.791198 3.518568 2.209896 1.089212 22 H 3.475891 3.271154 2.177683 1.111301 2.128930 23 H 2.980785 2.129037 1.111286 2.177694 3.271615 16 17 18 19 20 16 H 0.000000 17 H 2.498767 0.000000 18 H 4.284518 2.492533 0.000000 19 H 4.936524 4.311411 2.500012 0.000000 20 H 4.311409 4.936792 4.183177 2.314077 0.000000 21 H 2.492603 4.284528 4.860093 4.182472 2.499745 22 H 3.811740 4.495356 4.216620 2.893189 1.762872 23 H 4.496353 3.812229 2.594338 1.762862 2.892744 21 22 23 21 H 0.000000 22 H 2.594768 0.000000 23 H 4.217164 2.273716 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 -0.622436 -0.699341 -0.956146 2 6 0 -0.622552 0.700002 -0.955592 3 6 0 -2.403964 -0.000369 0.328127 4 1 0 -0.295592 1.414953 -1.686220 5 1 0 -3.449506 -0.000377 -0.004423 6 1 0 -0.294997 -1.413758 -1.687036 7 8 0 -1.749024 -1.164330 -0.244302 8 8 0 -1.749318 1.164179 -0.243380 9 1 0 -2.237688 -0.000791 1.413319 10 6 0 0.600361 -0.704164 1.452441 11 6 0 0.600297 0.703792 1.452590 12 6 0 0.990332 1.356637 0.291033 13 6 0 2.080801 0.771429 -0.574348 14 6 0 2.081270 -0.771135 -0.574081 15 6 0 0.990726 -1.356713 0.290882 16 1 0 0.138487 -1.249668 2.270078 17 1 0 0.138520 1.249099 2.270407 18 1 0 0.835966 2.430053 0.189148 19 1 0 2.017894 1.156974 -1.608733 20 1 0 2.019298 -1.157103 -1.608353 21 1 0 0.836224 -2.430040 0.188503 22 1 0 3.054787 -1.136334 -0.181801 23 1 0 3.054342 1.137382 -0.182874 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533659 1.0814569 0.9943095 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.176233845979 -1.321563137595 -1.806853967827 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 -1.176233845979 -1.321563137595 -1.806853967827 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 -1.176233845979 -1.321563137595 -1.806853967827 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.176233845979 -1.321563137595 -1.806853967827 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.176452927508 1.322811898386 -1.805807059549 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 -1.176452927508 1.322811898386 -1.805807059549 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 -1.176452927508 1.322811898386 -1.805807059549 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.176452927508 1.322811898386 -1.805807059549 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -4.542833800759 -0.000697321732 0.620070282033 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 -4.542833800759 -0.000697321732 0.620070282033 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 -4.542833800759 -0.000697321732 0.620070282033 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -4.542833800759 -0.000697321732 0.620070282033 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 -0.558588006365 2.673873457215 -3.186493884567 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 14 S 1 bf 47 - 47 -0.558588006365 2.673873457215 -3.186493884567 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 -6.518621841189 -0.000712344874 -0.008358143459 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 16 S 1 bf 49 - 49 -6.518621841189 -0.000712344874 -0.008358143459 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 -0.557463875439 -2.671615641920 -3.188035901092 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 -0.557463875439 -2.671615641920 -3.188035901092 0.1612777588D+00 0.1000000000D+01 Atom O7 Shell 19 S 6 bf 52 - 52 -3.305176672676 -2.200264900393 -0.461663758489 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 O7 Shell 20 SP 3 bf 53 - 56 -3.305176672676 -2.200264900393 -0.461663758489 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 O7 Shell 21 SP 1 bf 57 - 60 -3.305176672676 -2.200264900393 -0.461663758489 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O7 Shell 22 D 1 bf 61 - 66 -3.305176672676 -2.200264900393 -0.461663758489 0.8000000000D+00 0.1000000000D+01 Atom O8 Shell 23 S 6 bf 67 - 67 -3.305732041327 2.199979407593 -0.459921430995 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 O8 Shell 24 SP 3 bf 68 - 71 -3.305732041327 2.199979407593 -0.459921430995 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 O8 Shell 25 SP 1 bf 72 - 75 -3.305732041327 2.199979407593 -0.459921430995 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 26 D 1 bf 76 - 81 -3.305732041327 2.199979407593 -0.459921430995 0.8000000000D+00 0.1000000000D+01 Atom H9 Shell 27 S 3 bf 82 - 82 -4.228617698325 -0.001494801216 2.670785963631 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 28 S 1 bf 83 - 83 -4.228617698325 -0.001494801216 2.670785963631 0.1612777588D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 1.134517599698 -1.330677397451 2.744715829402 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 C10 Shell 30 SP 3 bf 85 - 88 1.134517599698 -1.330677397451 2.744715829402 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 C10 Shell 31 SP 1 bf 89 - 92 1.134517599698 -1.330677397451 2.744715829402 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 1.134517599698 -1.330677397451 2.744715829402 0.8000000000D+00 0.1000000000D+01 Atom C11 Shell 33 S 6 bf 99 - 99 1.134396784708 1.329973849708 2.744997398596 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 C11 Shell 34 SP 3 bf 100 - 103 1.134396784708 1.329973849708 2.744997398596 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 C11 Shell 35 SP 1 bf 104 - 107 1.134396784708 1.329973849708 2.744997398596 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 36 D 1 bf 108 - 113 1.134396784708 1.329973849708 2.744997398596 0.8000000000D+00 0.1000000000D+01 Atom C12 Shell 37 S 6 bf 114 - 114 1.871456176060 2.563672071616 0.549972780859 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 38 SP 3 bf 115 - 118 1.871456176060 2.563672071616 0.549972780859 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 39 SP 1 bf 119 - 122 1.871456176060 2.563672071616 0.549972780859 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 40 D 1 bf 123 - 128 1.871456176060 2.563672071616 0.549972780859 0.8000000000D+00 0.1000000000D+01 Atom C13 Shell 41 S 6 bf 129 - 129 3.932143889474 1.457789122107 -1.085360309743 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 42 SP 3 bf 130 - 133 3.932143889474 1.457789122107 -1.085360309743 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 43 SP 1 bf 134 - 137 3.932143889474 1.457789122107 -1.085360309743 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 44 D 1 bf 138 - 143 3.932143889474 1.457789122107 -1.085360309743 0.8000000000D+00 0.1000000000D+01 Atom C14 Shell 45 S 6 bf 144 - 144 3.933030031360 -1.457234380384 -1.084855752866 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 C14 Shell 46 SP 3 bf 145 - 148 3.933030031360 -1.457234380384 -1.084855752866 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 C14 Shell 47 SP 1 bf 149 - 152 3.933030031360 -1.457234380384 -1.084855752866 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 48 D 1 bf 153 - 158 3.933030031360 -1.457234380384 -1.084855752866 0.8000000000D+00 0.1000000000D+01 Atom C15 Shell 49 S 6 bf 159 - 159 1.872200482478 -2.563816331085 0.549687432213 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 C15 Shell 50 SP 3 bf 160 - 163 1.872200482478 -2.563816331085 0.549687432213 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 C15 Shell 51 SP 1 bf 164 - 167 1.872200482478 -2.563816331085 0.549687432213 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 52 D 1 bf 168 - 173 1.872200482478 -2.563816331085 0.549687432213 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 53 S 3 bf 174 - 174 0.261702182406 -2.361530520025 4.289825835516 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 54 S 1 bf 175 - 175 0.261702182406 -2.361530520025 4.289825835516 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 55 S 3 bf 176 - 176 0.261764769617 2.360454779865 4.290447555414 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 56 S 1 bf 177 - 177 0.261764769617 2.360454779865 4.290447555414 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 57 S 3 bf 178 - 178 1.579746809022 4.592134352251 0.357438033810 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 58 S 1 bf 179 - 179 1.579746809022 4.592134352251 0.357438033810 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 59 S 3 bf 180 - 180 3.813266922541 2.186363589706 -3.040064675708 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 60 S 1 bf 181 - 181 3.813266922541 2.186363589706 -3.040064675708 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 61 S 3 bf 182 - 182 3.815919888506 -2.186608190831 -3.039346579778 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 62 S 1 bf 183 - 183 3.815919888506 -2.186608190831 -3.039346579778 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 63 S 3 bf 184 - 184 1.580233918311 -4.592110398127 0.356219160455 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 64 S 1 bf 185 - 185 1.580233918311 -4.592110398127 0.356219160455 0.1612777588D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 5.772710514002 -2.147360562534 -0.343553985458 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 5.772710514002 -2.147360562534 -0.343553985458 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 5.771869791745 2.149339981466 -0.345581661598 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 5.771869791745 2.149339981466 -0.345581661598 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 658.6070991525 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= 9.75D-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=164757679. 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) = -500.485118631 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= 1.54D-01 2.24D-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= 3.72D-02 5.20D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.51D-04 1.89D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.31D-06 1.35D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 2.54D-09 5.61D-06. 50 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.44D-12 2.00D-07. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 1.78D-15 5.64D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 384 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 -- -10.18714 -10.18712 -10.18683 -10.18667 -10.16897 Alpha occ. eigenvalues -- -10.16846 -1.08230 -0.99338 -0.83719 -0.75777 Alpha occ. eigenvalues -- -0.73813 -0.73394 -0.63859 -0.60826 -0.60505 Alpha occ. eigenvalues -- -0.58894 -0.52807 -0.50099 -0.49187 -0.47367 Alpha occ. eigenvalues -- -0.45584 -0.44311 -0.42538 -0.41044 -0.39915 Alpha occ. eigenvalues -- -0.39271 -0.38372 -0.36042 -0.35580 -0.34228 Alpha occ. eigenvalues -- -0.33182 -0.32312 -0.31942 -0.27335 -0.19884 Alpha occ. eigenvalues -- -0.18688 Alpha virt. eigenvalues -- 0.00593 0.01909 0.07806 0.10110 0.10698 Alpha virt. eigenvalues -- 0.11331 0.12969 0.13654 0.14143 0.14559 Alpha virt. eigenvalues -- 0.16578 0.17116 0.17747 0.18604 0.19400 Alpha virt. eigenvalues -- 0.20106 0.20491 0.24264 0.24355 0.24620 Alpha virt. eigenvalues -- 0.30902 0.31326 0.32776 0.36082 0.43473 Alpha virt. eigenvalues -- 0.46752 0.47746 0.49765 0.50620 0.52494 Alpha virt. eigenvalues -- 0.53579 0.53751 0.56729 0.56855 0.57742 Alpha virt. eigenvalues -- 0.58340 0.60443 0.64146 0.65226 0.65947 Alpha virt. eigenvalues -- 0.68821 0.70220 0.72662 0.74490 0.77438 Alpha virt. eigenvalues -- 0.77591 0.80107 0.81626 0.83722 0.83794 Alpha virt. eigenvalues -- 0.84857 0.84876 0.86325 0.86489 0.88050 Alpha virt. eigenvalues -- 0.88423 0.89238 0.89325 0.90782 0.93822 Alpha virt. eigenvalues -- 0.94483 0.95440 0.96256 0.98252 1.02986 Alpha virt. eigenvalues -- 1.06447 1.08627 1.12204 1.14492 1.14720 Alpha virt. eigenvalues -- 1.19659 1.22469 1.23178 1.24549 1.29745 Alpha virt. eigenvalues -- 1.34490 1.37463 1.43125 1.44015 1.46357 Alpha virt. eigenvalues -- 1.47633 1.48044 1.54389 1.58077 1.63308 Alpha virt. eigenvalues -- 1.65281 1.65747 1.71054 1.72673 1.75629 Alpha virt. eigenvalues -- 1.76378 1.78710 1.85412 1.86716 1.89051 Alpha virt. eigenvalues -- 1.90426 1.93704 1.97112 1.98522 1.99432 Alpha virt. eigenvalues -- 2.01699 2.02782 2.02906 2.07053 2.09495 Alpha virt. eigenvalues -- 2.12021 2.15213 2.17242 2.19875 2.24158 Alpha virt. eigenvalues -- 2.24886 2.28818 2.29745 2.31931 2.32812 Alpha virt. eigenvalues -- 2.36713 2.40700 2.41054 2.44796 2.45854 Alpha virt. eigenvalues -- 2.46222 2.51507 2.54844 2.59471 2.63289 Alpha virt. eigenvalues -- 2.65853 2.68554 2.69546 2.70090 2.73518 Alpha virt. eigenvalues -- 2.75551 2.83975 2.85337 2.86958 2.93931 Alpha virt. eigenvalues -- 3.12534 3.13298 4.01601 4.11845 4.15138 Alpha virt. eigenvalues -- 4.24721 4.28718 4.38999 4.42132 4.46475 Alpha virt. eigenvalues -- 4.52191 4.64571 4.89270 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 0.00000 -0.00001 -0.00015 0.69724 0.70725 2 2S 0.00023 0.00011 -0.00042 0.03445 0.03605 3 2PX -0.00028 -0.00001 -0.00001 -0.00032 -0.00028 4 2PY -0.00015 -0.00005 -0.00014 -0.00022 0.00013 5 2PZ 0.00017 0.00000 0.00000 0.00053 0.00063 6 3S -0.00208 -0.00023 0.00097 -0.00791 -0.02107 7 3PX 0.00118 -0.00025 -0.00072 -0.00015 0.00040 8 3PY 0.00072 0.00016 0.00052 0.00082 -0.00506 9 3PZ -0.00079 0.00025 0.00075 -0.00101 -0.00367 10 4XX 0.00014 -0.00001 0.00007 -0.00629 -0.00610 11 4YY 0.00011 -0.00009 -0.00004 -0.00633 -0.00577 12 4ZZ 0.00006 -0.00002 -0.00006 -0.00629 -0.00605 13 4XY 0.00009 0.00004 -0.00004 0.00007 -0.00005 14 4XZ -0.00008 0.00000 -0.00015 -0.00017 -0.00015 15 4YZ -0.00006 -0.00004 -0.00001 0.00011 0.00003 16 2 C 1S -0.00001 0.00000 -0.00015 0.70689 -0.69760 17 2S 0.00002 0.00025 -0.00042 0.03494 -0.03558 18 2PX 0.00009 -0.00026 -0.00001 -0.00032 0.00027 19 2PY -0.00001 0.00016 0.00014 0.00022 0.00013 20 2PZ -0.00006 0.00016 0.00000 0.00054 -0.00063 21 3S 0.00051 -0.00203 0.00097 -0.00821 0.02096 22 3PX -0.00065 0.00102 -0.00072 -0.00015 -0.00040 23 3PY 0.00010 -0.00073 -0.00052 -0.00075 -0.00508 24 3PZ 0.00050 -0.00065 0.00075 -0.00106 0.00366 25 4XX -0.00006 0.00013 0.00007 -0.00638 0.00601 26 4YY -0.00012 0.00007 -0.00004 -0.00641 0.00568 27 4ZZ -0.00004 0.00005 -0.00006 -0.00637 0.00596 28 4XY 0.00000 -0.00010 0.00004 -0.00007 -0.00005 29 4XZ 0.00003 -0.00007 -0.00015 -0.00017 0.00015 30 4YZ 0.00001 0.00007 0.00001 -0.00011 0.00003 31 3 C 1S 0.00001 0.00002 0.99308 0.00003 0.00000 32 2S 0.00016 0.00022 0.04856 -0.00063 0.00000 33 2PX 0.00010 0.00015 0.00075 0.00005 0.00000 34 2PY -0.00033 0.00023 0.00000 0.00000 0.00012 35 2PZ -0.00010 -0.00015 -0.00055 -0.00008 0.00000 36 3S -0.00156 -0.00224 -0.01419 0.00283 0.00002 37 3PX -0.00033 -0.00047 -0.00099 0.00136 0.00001 38 3PY 0.00089 -0.00062 0.00000 0.00000 0.00018 39 3PZ 0.00034 0.00048 0.00022 -0.00067 0.00000 40 4XX 0.00008 0.00011 -0.00869 0.00008 0.00000 41 4YY 0.00025 0.00035 -0.00878 -0.00001 0.00000 42 4ZZ 0.00007 0.00010 -0.00871 -0.00005 0.00000 43 4XY -0.00014 0.00010 0.00000 0.00000 0.00000 44 4XZ -0.00006 -0.00009 0.00003 -0.00022 0.00000 45 4YZ 0.00014 -0.00010 0.00000 0.00000 0.00002 46 4 H 1S 0.00004 0.00012 0.00006 -0.00022 0.00011 47 2S 0.00010 0.00011 0.00034 0.00161 -0.00051 48 5 H 1S 0.00010 0.00014 -0.00019 -0.00008 0.00000 49 2S 0.00005 0.00007 0.00242 0.00011 0.00000 50 6 H 1S 0.00009 0.00008 0.00006 -0.00022 -0.00011 51 2S 0.00007 0.00013 0.00034 0.00161 0.00053 52 7 O 1S 0.97704 0.17573 -0.00008 -0.00004 -0.00015 53 2S 0.02531 0.00461 -0.00008 0.00002 -0.00046 54 2PX 0.00024 0.00004 0.00008 -0.00008 -0.00005 55 2PY 0.00085 0.00014 0.00000 0.00003 -0.00004 56 2PZ -0.00009 0.00000 -0.00006 0.00007 0.00001 57 3S 0.01284 0.00216 0.00171 0.00044 0.00429 58 3PX 0.00039 -0.00003 -0.00059 0.00045 0.00080 59 3PY 0.00036 0.00017 -0.00011 -0.00060 0.00050 60 3PZ -0.00015 -0.00001 0.00043 -0.00024 -0.00002 61 4XX -0.00806 -0.00143 -0.00019 -0.00019 -0.00042 62 4YY -0.00813 -0.00150 -0.00051 -0.00004 -0.00042 63 4ZZ -0.00806 -0.00143 -0.00007 -0.00008 -0.00036 64 4XY 0.00001 -0.00001 0.00017 -0.00008 -0.00015 65 4XZ 0.00003 0.00003 0.00017 0.00028 0.00034 66 4YZ -0.00002 0.00000 -0.00018 0.00005 0.00012 67 8 O 1S -0.17572 0.97704 -0.00008 -0.00004 0.00015 68 2S -0.00450 0.02533 -0.00008 0.00002 0.00046 69 2PX -0.00005 0.00024 0.00008 -0.00008 0.00005 70 2PY 0.00017 -0.00084 0.00000 -0.00003 -0.00004 71 2PZ 0.00003 -0.00009 -0.00006 0.00007 -0.00001 72 3S -0.00245 0.01279 0.00171 0.00049 -0.00428 73 3PX -0.00017 0.00035 -0.00059 0.00046 -0.00080 74 3PY -0.00003 -0.00040 0.00011 0.00059 0.00050 75 3PZ 0.00004 -0.00014 0.00043 -0.00024 0.00001 76 4XX 0.00147 -0.00806 -0.00019 -0.00020 0.00042 77 4YY 0.00143 -0.00814 -0.00051 -0.00005 0.00042 78 4ZZ 0.00147 -0.00805 -0.00007 -0.00009 0.00036 79 4XY 0.00001 -0.00001 -0.00017 0.00009 -0.00015 80 4XZ 0.00002 0.00004 0.00017 0.00028 -0.00034 81 4YZ -0.00001 0.00001 0.00018 -0.00005 0.00012 82 9 H 1S 0.00009 0.00012 -0.00007 -0.00013 0.00000 83 2S 0.00002 0.00002 0.00284 -0.00028 0.00000 84 10 C 1S 0.00003 -0.00001 -0.00006 -0.00014 -0.00016 85 2S 0.00007 -0.00005 -0.00013 -0.00024 -0.00048 86 2PX -0.00006 0.00000 0.00009 0.00004 0.00000 87 2PY -0.00002 -0.00001 -0.00002 -0.00005 0.00004 88 2PZ -0.00003 0.00000 -0.00001 0.00016 0.00016 89 3S -0.00073 0.00056 0.00131 -0.00005 0.00142 90 3PX 0.00005 -0.00003 -0.00006 -0.00006 -0.00032 91 3PY -0.00024 0.00015 -0.00025 0.00029 0.00161 92 3PZ 0.00026 -0.00015 -0.00036 -0.00015 0.00004 93 4XX 0.00007 -0.00002 -0.00011 -0.00013 -0.00018 94 4YY 0.00006 -0.00001 -0.00006 -0.00012 -0.00015 95 4ZZ 0.00004 -0.00001 -0.00004 -0.00011 -0.00011 96 4XY 0.00001 -0.00001 0.00002 -0.00006 -0.00008 97 4XZ 0.00002 0.00000 -0.00002 0.00006 0.00005 98 4YZ 0.00001 -0.00001 0.00001 0.00004 -0.00002 99 11 C 1S -0.00002 0.00002 -0.00006 -0.00014 0.00016 100 2S -0.00007 0.00004 -0.00013 -0.00024 0.00048 101 2PX 0.00003 -0.00005 0.00009 0.00004 0.00000 102 2PY 0.00000 0.00002 0.00002 0.00005 0.00004 103 2PZ 0.00001 -0.00003 -0.00001 0.00016 -0.00016 104 3S 0.00078 -0.00049 0.00131 -0.00003 -0.00142 105 3PX -0.00005 0.00004 -0.00006 -0.00006 0.00032 106 3PY -0.00023 0.00017 0.00025 -0.00032 0.00161 107 3PZ -0.00024 0.00019 -0.00036 -0.00015 -0.00004 108 4XX -0.00005 0.00006 -0.00011 -0.00014 0.00018 109 4YY -0.00003 0.00005 -0.00006 -0.00013 0.00015 110 4ZZ -0.00002 0.00003 -0.00004 -0.00011 0.00011 111 4XY 0.00002 0.00000 -0.00002 0.00006 -0.00008 112 4XZ 0.00000 0.00002 -0.00002 0.00006 -0.00005 113 4YZ 0.00001 0.00000 -0.00001 -0.00004 -0.00003 114 12 C 1S 0.00000 -0.00001 0.00005 -0.00007 0.00019 115 2S 0.00004 -0.00010 0.00017 -0.00048 0.00101 116 2PX 0.00000 -0.00007 -0.00002 0.00004 0.00003 117 2PY 0.00001 0.00000 -0.00004 0.00005 -0.00009 118 2PZ 0.00000 0.00002 0.00000 -0.00005 0.00014 119 3S -0.00046 0.00083 -0.00123 0.00204 -0.00437 120 3PX 0.00003 0.00026 0.00029 -0.00112 0.00154 121 3PY 0.00022 -0.00030 0.00060 -0.00032 0.00116 122 3PZ -0.00002 -0.00034 -0.00042 -0.00013 -0.00011 123 4XX -0.00002 0.00004 0.00004 -0.00004 0.00007 124 4YY -0.00001 0.00000 0.00004 -0.00019 0.00026 125 4ZZ 0.00000 0.00002 0.00005 -0.00011 0.00018 126 4XY 0.00000 -0.00002 -0.00004 0.00010 -0.00017 127 4XZ 0.00001 0.00000 0.00003 0.00010 -0.00014 128 4YZ 0.00000 0.00002 0.00001 0.00001 -0.00004 129 13 C 1S -0.00001 0.00002 -0.00002 -0.00007 0.00004 130 2S -0.00005 0.00013 -0.00005 -0.00013 0.00011 131 2PX 0.00001 -0.00001 0.00001 0.00014 -0.00013 132 2PY -0.00001 -0.00002 0.00004 0.00003 0.00001 133 2PZ 0.00001 -0.00002 0.00002 0.00007 0.00000 134 3S 0.00044 -0.00090 0.00014 0.00028 0.00032 135 3PX -0.00025 0.00045 -0.00023 -0.00037 0.00039 136 3PY -0.00015 0.00001 -0.00017 0.00004 -0.00019 137 3PZ 0.00003 -0.00012 0.00008 -0.00035 0.00053 138 4XX -0.00001 0.00000 0.00000 -0.00004 0.00002 139 4YY 0.00000 0.00003 -0.00003 -0.00006 0.00005 140 4ZZ 0.00000 0.00003 -0.00001 -0.00003 0.00003 141 4XY 0.00001 0.00001 0.00001 -0.00003 -0.00001 142 4XZ -0.00001 0.00002 -0.00002 0.00002 -0.00001 143 4YZ 0.00000 -0.00001 -0.00001 0.00003 -0.00006 144 14 C 1S 0.00003 0.00000 -0.00002 -0.00007 -0.00004 145 2S 0.00014 0.00000 -0.00005 -0.00012 -0.00011 146 2PX -0.00001 0.00001 0.00001 0.00013 0.00014 147 2PY 0.00001 0.00002 -0.00004 -0.00003 0.00001 148 2PZ -0.00002 0.00000 0.00002 0.00007 0.00000 149 3S -0.00100 0.00010 0.00014 0.00027 -0.00031 150 3PX 0.00051 -0.00008 -0.00022 -0.00036 -0.00040 151 3PY -0.00006 0.00014 0.00017 -0.00004 -0.00019 152 3PZ -0.00012 -0.00001 0.00008 -0.00035 -0.00053 153 4XX 0.00001 0.00000 0.00000 -0.00004 -0.00002 154 4YY 0.00003 0.00001 -0.00003 -0.00006 -0.00005 155 4ZZ 0.00003 0.00001 -0.00001 -0.00003 -0.00003 156 4XY -0.00001 -0.00001 -0.00001 0.00003 -0.00001 157 4XZ 0.00003 0.00000 -0.00002 0.00002 0.00001 158 4YZ 0.00001 0.00000 0.00001 -0.00002 -0.00006 159 15 C 1S -0.00001 0.00000 0.00005 -0.00007 -0.00019 160 2S -0.00010 0.00000 0.00017 -0.00047 -0.00102 161 2PX -0.00007 -0.00002 -0.00002 0.00005 -0.00003 162 2PY 0.00001 -0.00001 0.00004 -0.00005 -0.00009 163 2PZ 0.00002 0.00000 0.00000 -0.00004 -0.00014 164 3S 0.00094 -0.00014 -0.00123 0.00198 0.00439 165 3PX 0.00023 0.00012 0.00029 -0.00109 -0.00155 166 3PY 0.00035 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0.62052 102 2PY 0.74794 103 2PZ 0.71276 104 3S 0.50200 105 3PX 0.40157 106 3PY 0.19984 107 3PZ 0.21553 108 4XX -0.01877 109 4YY 0.00145 110 4ZZ 0.00195 111 4XY 0.00681 112 4XZ 0.00540 113 4YZ 0.01181 114 12 C 1S 1.99276 115 2S 0.70020 116 2PX 0.62542 117 2PY 0.72147 118 2PZ 0.68654 119 3S 0.59462 120 3PX 0.30063 121 3PY 0.25810 122 3PZ 0.26725 123 4XX -0.01311 124 4YY 0.01113 125 4ZZ -0.00681 126 4XY 0.00435 127 4XZ 0.00835 128 4YZ 0.00663 129 13 C 1S 1.99221 130 2S 0.68115 131 2PX 0.70430 132 2PY 0.68831 133 2PZ 0.70884 134 3S 0.58526 135 3PX 0.30524 136 3PY 0.26735 137 3PZ 0.31050 138 4XX 0.00285 139 4YY -0.00231 140 4ZZ 0.00533 141 4XY 0.00729 142 4XZ 0.00598 143 4YZ 0.00733 144 14 C 1S 1.99221 145 2S 0.68115 146 2PX 0.70429 147 2PY 0.68831 148 2PZ 0.70886 149 3S 0.58526 150 3PX 0.30527 151 3PY 0.26731 152 3PZ 0.31052 153 4XX 0.00285 154 4YY -0.00231 155 4ZZ 0.00533 156 4XY 0.00729 157 4XZ 0.00599 158 4YZ 0.00733 159 15 C 1S 1.99276 160 2S 0.70021 161 2PX 0.62546 162 2PY 0.72145 163 2PZ 0.68653 164 3S 0.59458 165 3PX 0.30062 166 3PY 0.25807 167 3PZ 0.26732 168 4XX -0.01311 169 4YY 0.01112 170 4ZZ -0.00681 171 4XY 0.00435 172 4XZ 0.00835 173 4YZ 0.00663 174 16 H 1S 0.53330 175 2S 0.34519 176 17 H 1S 0.53330 177 2S 0.34518 178 18 H 1S 0.53323 179 2S 0.33864 180 19 H 1S 0.53124 181 2S 0.34274 182 20 H 1S 0.53124 183 2S 0.34272 184 21 H 1S 0.53324 185 2S 0.33864 186 22 H 1S 0.52576 187 2S 0.32935 188 23 H 1S 0.52576 189 2S 0.32935 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.931982 0.471475 -0.053334 -0.040671 0.004157 0.367985 2 C 0.471475 4.932047 -0.053343 0.367977 0.004158 -0.040676 3 C -0.053334 -0.053343 4.669252 0.005551 0.355658 0.005552 4 H -0.040671 0.367977 0.005551 0.562694 0.000066 -0.001619 5 H 0.004157 0.004158 0.355658 0.000066 0.620108 0.000066 6 H 0.367985 -0.040676 0.005552 -0.001619 0.000066 0.562661 7 O 0.226606 -0.036309 0.250632 0.002058 -0.037545 -0.034814 8 O -0.036301 0.226588 0.250647 -0.034809 -0.037548 0.002058 9 H 0.003750 0.003749 0.361531 -0.000345 -0.059683 -0.000345 10 C -0.021665 -0.036058 -0.000110 0.001386 0.000462 0.000168 11 C -0.036095 -0.021733 -0.000106 0.000173 0.000462 0.001386 12 C -0.012660 0.159160 0.000365 -0.034861 -0.000134 0.002270 13 C -0.012994 -0.025170 -0.000034 -0.002555 0.000005 0.000142 14 C -0.025124 -0.012976 -0.000034 0.000142 0.000005 -0.002542 15 C 0.159077 -0.012633 0.000365 0.002268 -0.000134 -0.034815 16 H 0.000659 0.000524 -0.000235 0.000013 -0.000005 -0.000176 17 H 0.000523 0.000656 -0.000234 -0.000176 -0.000005 0.000013 18 H 0.001640 -0.014504 -0.000118 -0.000547 0.000001 -0.000062 19 H 0.000642 -0.006431 -0.000011 0.008636 0.000000 -0.000587 20 H -0.006421 0.000640 -0.000011 -0.000585 0.000000 0.008617 21 H -0.014490 0.001637 -0.000118 -0.000062 0.000001 -0.000543 22 H 0.002910 0.000493 0.000001 0.000025 0.000000 -0.000343 23 H 0.000494 0.002912 0.000001 -0.000344 0.000000 0.000025 7 8 9 10 11 12 1 C 0.226606 -0.036301 0.003750 -0.021665 -0.036095 -0.012660 2 C -0.036309 0.226588 0.003749 -0.036058 -0.021733 0.159160 3 C 0.250632 0.250647 0.361531 -0.000110 -0.000106 0.000365 4 H 0.002058 -0.034809 -0.000345 0.001386 0.000173 -0.034861 5 H -0.037545 -0.037548 -0.059683 0.000462 0.000462 -0.000134 6 H -0.034814 0.002058 -0.000345 0.000168 0.001386 0.002270 7 O 8.234591 -0.040873 -0.044657 0.003090 0.002958 -0.000166 8 O -0.040873 8.234639 -0.044657 0.002952 0.003098 -0.032992 9 H -0.044657 -0.044657 0.626089 -0.000759 -0.000767 0.001403 10 C 0.003090 0.002952 -0.000759 4.882577 0.551363 -0.040469 11 C 0.002958 0.003098 -0.000767 0.551363 4.882689 0.527961 12 C -0.000166 -0.032992 0.001403 -0.040469 0.527961 5.034225 13 C 0.000257 0.000866 -0.000039 -0.029309 -0.024931 0.365884 14 C 0.000865 0.000257 -0.000039 -0.024944 -0.029297 -0.038510 15 C -0.032974 -0.000166 0.001402 0.528018 -0.040497 -0.023543 16 H 0.000093 -0.000046 0.001129 0.368950 -0.050673 0.005936 17 H -0.000045 0.000096 0.001126 -0.050665 0.368952 -0.050513 18 H -0.000020 0.001669 -0.000006 0.006847 -0.036892 0.361978 19 H -0.000005 0.000187 -0.000003 0.000771 0.004050 -0.039174 20 H 0.000186 -0.000005 -0.000003 0.004051 0.000770 0.002022 21 H 0.001672 -0.000020 -0.000006 -0.036897 0.006848 0.000278 22 H -0.000042 -0.000001 0.000002 -0.006299 0.002369 0.002070 23 H -0.000001 -0.000042 0.000002 0.002364 -0.006287 -0.033010 13 14 15 16 17 18 1 C -0.012994 -0.025124 0.159077 0.000659 0.000523 0.001640 2 C -0.025170 -0.012976 -0.012633 0.000524 0.000656 -0.014504 3 C -0.000034 -0.000034 0.000365 -0.000235 -0.000234 -0.000118 4 H -0.002555 0.000142 0.002268 0.000013 -0.000176 -0.000547 5 H 0.000005 0.000005 -0.000134 -0.000005 -0.000005 0.000001 6 H 0.000142 -0.002542 -0.034815 -0.000176 0.000013 -0.000062 7 O 0.000257 0.000865 -0.032974 0.000093 -0.000045 -0.000020 8 O 0.000866 0.000257 -0.000166 -0.000046 0.000096 0.001669 9 H -0.000039 -0.000039 0.001402 0.001129 0.001126 -0.000006 10 C -0.029309 -0.024944 0.528018 0.368950 -0.050665 0.006847 11 C -0.024931 -0.029297 -0.040497 -0.050673 0.368952 -0.036892 12 C 0.365884 -0.038510 -0.023543 0.005936 -0.050513 0.361978 13 C 5.086144 0.334342 -0.038510 -0.000131 0.005176 -0.051163 14 C 0.334342 5.086001 0.365926 0.005176 -0.000131 0.005493 15 C -0.038510 0.365926 5.034128 -0.050519 0.005937 0.000279 16 H -0.000131 0.005176 -0.050519 0.612712 -0.007235 -0.000140 17 H 0.005176 -0.000131 0.005937 -0.007235 0.612695 -0.007364 18 H -0.051163 0.005493 0.000279 -0.000140 -0.007364 0.607351 19 H 0.359003 -0.030676 0.002017 0.000015 -0.000175 -0.001361 20 H -0.030674 0.359024 -0.039137 -0.000175 0.000015 -0.000179 21 H 0.005494 -0.051165 0.361983 -0.007364 -0.000140 -0.000004 22 H -0.035452 0.363294 -0.033045 -0.000024 0.000005 -0.000119 23 H 0.363280 -0.035432 0.002075 0.000006 -0.000024 -0.000901 19 20 21 22 23 1 C 0.000642 -0.006421 -0.014490 0.002910 0.000494 2 C -0.006431 0.000640 0.001637 0.000493 0.002912 3 C -0.000011 -0.000011 -0.000118 0.000001 0.000001 4 H 0.008636 -0.000585 -0.000062 0.000025 -0.000344 5 H 0.000000 0.000000 0.000001 0.000000 0.000000 6 H -0.000587 0.008617 -0.000543 -0.000343 0.000025 7 O -0.000005 0.000186 0.001672 -0.000042 -0.000001 8 O 0.000187 -0.000005 -0.000020 -0.000001 -0.000042 9 H -0.000003 -0.000003 -0.000006 0.000002 0.000002 10 C 0.000771 0.004051 -0.036897 -0.006299 0.002364 11 C 0.004050 0.000770 0.006848 0.002369 -0.006287 12 C -0.039174 0.002022 0.000278 0.002070 -0.033010 13 C 0.359003 -0.030674 0.005494 -0.035452 0.363280 14 C -0.030676 0.359024 -0.051165 0.363294 -0.035432 15 C 0.002017 -0.039137 0.361983 -0.033045 0.002075 16 H 0.000015 -0.000175 -0.007364 -0.000024 0.000006 17 H -0.000175 0.000015 -0.000140 0.000005 -0.000024 18 H -0.001361 -0.000179 -0.000004 -0.000119 -0.000901 19 H 0.627295 -0.012254 -0.000179 0.004908 -0.042683 20 H -0.012254 0.627229 -0.001371 -0.042681 0.004902 21 H -0.000179 -0.001371 0.607339 -0.000893 -0.000119 22 H 0.004908 -0.042681 -0.000893 0.608964 -0.011029 23 H -0.042683 0.004902 -0.000119 -0.011029 0.608929 Mulliken charges: 1 1 C 0.087855 2 C 0.087819 3 C 0.208132 4 H 0.165584 5 H 0.149904 6 H 0.165578 7 O -0.495556 8 O -0.495597 9 H 0.151123 10 C -0.105824 11 C -0.105800 12 C -0.157517 13 C -0.269631 14 C -0.269654 15 C -0.157502 16 H 0.121510 17 H 0.121513 18 H 0.128121 19 H 0.126016 20 H 0.126037 21 H 0.128119 22 H 0.144888 23 H 0.144883 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.253433 2 C 0.253403 3 C 0.509159 7 O -0.495556 8 O -0.495597 10 C 0.015686 11 C 0.015712 12 C -0.029396 13 C 0.001268 14 C 0.001271 15 C -0.029382 APT charges: 1 1 C -0.353729 2 C -0.353780 3 C -0.524158 4 H 0.483268 5 H 0.634334 6 H 0.483219 7 O -0.332985 8 O -0.333031 9 H 0.304476 10 C -0.497359 11 C -0.497401 12 C -0.482226 13 C -0.945812 14 C -0.946020 15 C -0.482057 16 H 0.489198 17 H 0.489239 18 H 0.466519 19 H 0.407679 20 H 0.407932 21 H 0.466455 22 H 0.558060 23 H 0.558178 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.129490 2 C 0.129487 3 C 0.414652 7 O -0.332985 8 O -0.333031 10 C -0.008160 11 C -0.008162 12 C -0.015706 13 C 0.020046 14 C 0.019972 15 C -0.015602 Electronic spatial extent (au): = 1410.8782 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4377 Y= 0.0001 Z= -0.6648 Tot= 0.7959 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.6255 YY= -66.2825 ZZ= -62.7794 XY= 0.0018 XZ= -3.8728 YZ= -0.0019 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0630 YY= -1.7200 ZZ= 1.7831 XY= 0.0018 XZ= -3.8728 YZ= -0.0019 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -26.3729 YYY= 0.0046 ZZZ= -3.1505 XYY= 4.3860 XXY= -0.0051 XXZ= 2.3014 XZZ= -9.8007 YZZ= -0.0028 YYZ= -2.9601 XYZ= 0.0065 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -947.6964 YYYY= -455.1766 ZZZZ= -374.2004 XXXY= 0.0247 XXXZ= -9.5845 YYYX= -0.0009 YYYZ= -0.0007 ZZZX= -10.5894 ZZZY= 0.0111 XXYY= -266.3775 XXZZ= -239.5821 YYZZ= -133.2987 XXYZ= -0.0052 YYXZ= -2.6226 ZZXY= -0.0038 N-N= 6.586070991525D+02 E-N=-2.482283388969D+03 KE= 4.957891982605D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.163906 29.027132 2 O -19.163895 29.027147 3 O -10.286456 15.889739 4 O -10.242682 15.882573 5 O -10.242146 15.893709 6 O -10.187135 15.884362 7 O -10.187119 15.886640 8 O -10.186832 15.885224 9 O -10.186666 15.891344 10 O -10.168971 15.876889 11 O -10.168462 15.886273 12 O -1.082298 2.281182 13 O -0.993385 2.765540 14 O -0.837187 1.387773 15 O -0.757767 1.701615 16 O -0.738126 1.479139 17 O -0.733938 1.508628 18 O -0.638594 1.878898 19 O -0.608258 1.658105 20 O -0.605049 1.474562 21 O -0.588935 1.404254 22 O -0.528067 1.220349 23 O -0.500991 1.094748 24 O -0.491871 1.131513 25 O -0.473673 1.379825 26 O -0.455837 1.073698 27 O -0.443110 1.579181 28 O -0.425378 1.499295 29 O -0.410444 1.463093 30 O -0.399146 1.225080 31 O -0.392707 1.412712 32 O -0.383716 1.619147 33 O -0.360423 1.477901 34 O -0.355801 1.406793 35 O -0.342284 2.176350 36 O -0.331819 1.831610 37 O -0.323119 1.599384 38 O -0.319419 1.390286 39 O -0.273353 1.543158 40 O -0.198838 1.477101 41 O -0.186875 1.722644 42 V 0.005929 1.530670 43 V 0.019093 1.559245 44 V 0.078061 0.905417 45 V 0.101096 1.301786 46 V 0.106978 1.765932 47 V 0.113311 0.960024 48 V 0.129691 1.412685 49 V 0.136536 1.020805 50 V 0.141434 1.650667 51 V 0.145591 1.326896 52 V 0.165783 1.506809 53 V 0.171163 1.266012 54 V 0.177466 2.081593 55 V 0.186043 1.325601 56 V 0.193998 1.257362 57 V 0.201059 1.189931 58 V 0.204914 1.857817 59 V 0.242637 1.294950 60 V 0.243552 1.344095 61 V 0.246200 1.479821 62 V 0.309023 1.659794 63 V 0.313263 1.479095 64 V 0.327756 1.969908 65 V 0.360816 2.360572 66 V 0.434725 1.985487 67 V 0.467522 1.773569 68 V 0.477460 1.914314 69 V 0.497649 1.773053 70 V 0.506204 2.037245 71 V 0.524941 2.185393 72 V 0.535791 2.539196 73 V 0.537507 1.838482 74 V 0.567291 1.920562 75 V 0.568554 2.043435 76 V 0.577418 1.970536 77 V 0.583402 2.334084 78 V 0.604427 2.045893 79 V 0.641463 2.022169 80 V 0.652264 2.614674 81 V 0.659466 2.489407 82 V 0.688212 2.482659 83 V 0.702197 2.264505 84 V 0.726621 2.406901 85 V 0.744901 2.523362 86 V 0.774380 2.631038 87 V 0.775910 2.354087 88 V 0.801067 2.692970 89 V 0.816257 2.476586 90 V 0.837223 2.554448 91 V 0.837936 2.585374 92 V 0.848575 2.556532 93 V 0.848765 2.768773 94 V 0.863248 2.746180 95 V 0.864893 2.527269 96 V 0.880502 2.371382 97 V 0.884231 2.798431 98 V 0.892384 2.699113 99 V 0.893254 2.452379 100 V 0.907819 2.747467 101 V 0.938224 2.572156 102 V 0.944826 2.524465 103 V 0.954399 2.755091 104 V 0.962557 2.530140 105 V 0.982517 2.441569 106 V 1.029863 2.690099 107 V 1.064473 2.450806 108 V 1.086268 2.993930 109 V 1.122043 2.877224 110 V 1.144916 2.503257 111 V 1.147202 2.554099 112 V 1.196589 2.585930 113 V 1.224692 2.451325 114 V 1.231777 2.876528 115 V 1.245488 2.478651 116 V 1.297449 2.511475 117 V 1.344898 2.607588 118 V 1.374630 3.124253 119 V 1.431255 2.578102 120 V 1.440148 2.656795 121 V 1.463573 2.576144 122 V 1.476335 2.705532 123 V 1.480444 2.654444 124 V 1.543895 2.793750 125 V 1.580773 2.915996 126 V 1.633080 2.802606 127 V 1.652811 2.866637 128 V 1.657471 2.802581 129 V 1.710535 2.860725 130 V 1.726729 2.975176 131 V 1.756292 2.871119 132 V 1.763780 3.101088 133 V 1.787100 3.000150 134 V 1.854116 3.079395 135 V 1.867160 3.243997 136 V 1.890507 3.359293 137 V 1.904260 3.244879 138 V 1.937038 3.850771 139 V 1.971115 3.351453 140 V 1.985224 3.390127 141 V 1.994322 3.627074 142 V 2.016992 3.348405 143 V 2.027821 3.710460 144 V 2.029060 3.573575 145 V 2.070529 3.515247 146 V 2.094946 3.415739 147 V 2.120214 3.509899 148 V 2.152135 3.660112 149 V 2.172418 3.668761 150 V 2.198754 3.524756 151 V 2.241579 3.550203 152 V 2.248857 3.642977 153 V 2.288183 3.667053 154 V 2.297452 3.636208 155 V 2.319312 3.622371 156 V 2.328122 3.671589 157 V 2.367127 3.732878 158 V 2.407003 3.698387 159 V 2.410539 3.830557 160 V 2.447963 3.862708 161 V 2.458536 3.838774 162 V 2.462222 3.861160 163 V 2.515072 3.921234 164 V 2.548443 4.010563 165 V 2.594706 4.321066 166 V 2.632894 4.380309 167 V 2.658527 4.255538 168 V 2.685539 4.264837 169 V 2.695462 4.394535 170 V 2.700899 4.328821 171 V 2.735182 4.248755 172 V 2.755510 4.280766 173 V 2.839754 4.447322 174 V 2.853367 4.627124 175 V 2.869577 4.634579 176 V 2.939305 4.756080 177 V 3.125342 4.954296 178 V 3.132981 4.821422 179 V 4.016011 10.859685 180 V 4.118453 10.602679 181 V 4.151378 10.153225 182 V 4.247207 10.260330 183 V 4.287182 10.375053 184 V 4.389990 10.568860 185 V 4.421317 10.507710 186 V 4.464745 10.424812 187 V 4.521906 10.546730 188 V 4.645712 10.712738 189 V 4.892696 11.636626 Total kinetic energy from orbitals= 4.957891982605D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 158.800 -0.007 173.587 16.429 0.007 165.688 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 -0.004294122 -0.014652949 0.020490493 2 6 -0.004291076 0.014648806 0.020488916 3 6 0.022879440 0.000008521 -0.021290073 4 1 -0.000361490 -0.003918565 -0.011764884 5 1 -0.000566155 -0.000003507 0.007631066 6 1 -0.000356632 0.003914421 -0.011773127 7 8 -0.004007679 0.018074785 -0.000463846 8 8 -0.003984374 -0.018081939 -0.000484630 9 1 -0.008497056 -0.000000600 -0.002826747 10 6 0.004948843 0.015268950 0.013703451 11 6 0.004973707 -0.015259395 0.013704187 12 6 -0.011006457 -0.001644191 -0.018274061 13 6 0.014045848 0.008927344 -0.000099829 14 6 0.014063722 -0.008918939 -0.000085954 15 6 -0.011015577 0.001651822 -0.018291844 16 1 -0.001475669 -0.000388528 -0.000140213 17 1 -0.001477931 0.000387977 -0.000140518 18 1 0.001651069 0.000148071 0.003612150 19 1 -0.000765811 0.000224953 0.004952244 20 1 -0.000771772 -0.000220373 0.004950339 21 1 0.001654021 -0.000162474 0.003616830 22 1 -0.005672214 0.002513453 -0.003762248 23 1 -0.005672633 -0.002517640 -0.003751704 ------------------------------------------------------------------- Cartesian Forces: Max 0.022879440 RMS 0.009300746 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015480863 RMS 0.003592017 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 --- 0.01345 0.01408 0.01498 0.01582 0.02299 Eigenvalues --- 0.02372 0.02529 0.02905 0.03345 0.03487 Eigenvalues --- 0.03606 0.04080 0.04375 0.04645 0.05190 Eigenvalues --- 0.05195 0.05539 0.07205 0.07278 0.07504 Eigenvalues --- 0.07652 0.07883 0.08526 0.09267 0.09516 Eigenvalues --- 0.09586 0.10108 0.10658 0.10979 0.11818 Eigenvalues --- 0.11896 0.12700 0.14578 0.18653 0.19124 Eigenvalues --- 0.23562 0.25504 0.25894 0.26151 0.28652 Eigenvalues --- 0.29814 0.29993 0.30413 0.31515 0.31910 Eigenvalues --- 0.32177 0.32740 0.33970 0.35270 0.35275 Eigenvalues --- 0.35974 0.36063 0.37418 0.38793 0.39131 Eigenvalues --- 0.41546 0.41729 0.43887 Eigenvectors required to have negative eigenvalues: R7 R4 D4 D2 D23 1 -0.55197 -0.55179 0.18635 -0.18628 -0.14238 D11 R1 D51 D45 D48 1 0.14228 0.13193 -0.12183 0.12183 0.12041 RFO step: Lambda0=4.224048008D-03 Lambda=-1.19720650D-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)= 0.03930433 RMS(Int)= 0.00049676 Iteration 2 RMS(Cart)= 0.00048884 RMS(Int)= 0.00016087 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00016087 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64438 0.00248 0.00000 -0.02290 -0.02274 2.62163 R2 2.02810 0.00530 0.00000 0.00888 0.00888 2.03698 R3 2.66722 -0.00892 0.00000 -0.03074 -0.03082 2.63640 R4 4.04839 0.00083 0.00000 0.18344 0.18356 4.23195 R5 2.02816 0.00529 0.00000 0.00884 0.00884 2.03700 R6 2.66733 -0.00893 0.00000 -0.03081 -0.03089 2.63644 R7 4.04712 0.00083 0.00000 0.18378 0.18390 4.23102 R8 2.07332 -0.00177 0.00000 0.00231 0.00231 2.07563 R9 2.74591 -0.01548 0.00000 -0.04370 -0.04349 2.70242 R10 2.74587 -0.01547 0.00000 -0.04365 -0.04345 2.70241 R11 2.07465 -0.00408 0.00000 -0.00195 -0.00195 2.07270 R12 2.66065 -0.01157 0.00000 0.00279 0.00250 2.66315 R13 2.62354 0.01193 0.00000 -0.00448 -0.00462 2.61892 R14 2.05227 0.00072 0.00000 0.00192 0.00192 2.05419 R15 2.62362 0.01192 0.00000 -0.00452 -0.00466 2.61896 R16 2.05227 0.00072 0.00000 0.00192 0.00192 2.05419 R17 2.85372 0.00361 0.00000 0.00561 0.00556 2.85928 R18 2.05835 -0.00043 0.00000 -0.00076 -0.00076 2.05760 R19 2.91502 0.00339 0.00000 0.01878 0.01866 2.93368 R20 2.08945 -0.00451 0.00000 -0.01016 -0.01016 2.07930 R21 2.10003 -0.00712 0.00000 -0.01745 -0.01745 2.08258 R22 2.85364 0.00361 0.00000 0.00565 0.00561 2.85925 R23 2.08943 -0.00451 0.00000 -0.01015 -0.01015 2.07928 R24 2.10005 -0.00712 0.00000 -0.01746 -0.01746 2.08259 R25 2.05831 -0.00041 0.00000 -0.00073 -0.00073 2.05758 A1 2.29959 -0.00319 0.00000 -0.03813 -0.03821 2.26138 A2 1.90623 -0.00306 0.00000 -0.00136 -0.00145 1.90478 A3 1.88250 -0.00062 0.00000 -0.00885 -0.00863 1.87387 A4 1.94732 0.00302 0.00000 0.03835 0.03848 1.98580 A5 1.53320 0.00226 0.00000 0.00131 0.00047 1.53368 A6 1.77866 0.00559 0.00000 0.01676 0.01668 1.79534 A7 2.29944 -0.00319 0.00000 -0.03808 -0.03817 2.26127 A8 1.90617 -0.00307 0.00000 -0.00136 -0.00144 1.90473 A9 1.88260 -0.00061 0.00000 -0.00885 -0.00863 1.87396 A10 1.94725 0.00302 0.00000 0.03838 0.03851 1.98576 A11 1.53338 0.00225 0.00000 0.00121 0.00037 1.53375 A12 1.77895 0.00558 0.00000 0.01672 0.01663 1.79558 A13 1.88611 0.00076 0.00000 0.01879 0.01840 1.90451 A14 1.88613 0.00076 0.00000 0.01878 0.01839 1.90452 A15 2.03078 -0.00764 0.00000 -0.07377 -0.07369 1.95710 A16 1.85874 0.00364 0.00000 0.01215 0.01206 1.87079 A17 1.89740 0.00171 0.00000 0.01535 0.01504 1.91244 A18 1.89742 0.00171 0.00000 0.01533 0.01502 1.91245 A19 1.86978 0.00119 0.00000 -0.00282 -0.00282 1.86696 A20 1.86978 0.00120 0.00000 -0.00280 -0.00280 1.86698 A21 2.06023 -0.00029 0.00000 0.00497 0.00481 2.06504 A22 2.09694 0.00015 0.00000 -0.00214 -0.00226 2.09468 A23 2.10993 -0.00012 0.00000 -0.00752 -0.00760 2.10234 A24 2.06023 -0.00030 0.00000 0.00496 0.00480 2.06503 A25 2.09696 0.00015 0.00000 -0.00216 -0.00227 2.09468 A26 2.10990 -0.00011 0.00000 -0.00751 -0.00759 2.10231 A27 1.70243 0.00252 0.00000 0.00314 0.00315 1.70558 A28 1.66236 0.00102 0.00000 -0.01269 -0.01286 1.64950 A29 1.71224 0.00002 0.00000 0.00309 0.00327 1.71551 A30 2.09448 0.00006 0.00000 0.00589 0.00604 2.10052 A31 2.09652 -0.00077 0.00000 -0.00753 -0.00767 2.08885 A32 2.01599 -0.00079 0.00000 0.00429 0.00428 2.02026 A33 1.96887 -0.00150 0.00000 -0.00031 -0.00051 1.96836 A34 1.93894 -0.00149 0.00000 -0.00835 -0.00828 1.93067 A35 1.87876 0.00169 0.00000 0.00320 0.00325 1.88201 A36 1.92716 0.00171 0.00000 0.00917 0.00916 1.93632 A37 1.90602 0.00023 0.00000 -0.00329 -0.00315 1.90287 A38 1.83855 -0.00054 0.00000 -0.00058 -0.00061 1.83794 A39 1.96889 -0.00151 0.00000 -0.00030 -0.00050 1.96838 A40 1.92719 0.00171 0.00000 0.00915 0.00914 1.93633 A41 1.90599 0.00023 0.00000 -0.00329 -0.00315 1.90284 A42 1.93902 -0.00149 0.00000 -0.00837 -0.00829 1.93072 A43 1.87865 0.00170 0.00000 0.00322 0.00328 1.88193 A44 1.83856 -0.00054 0.00000 -0.00057 -0.00060 1.83796 A45 1.70224 0.00252 0.00000 0.00320 0.00321 1.70545 A46 1.66231 0.00102 0.00000 -0.01263 -0.01279 1.64952 A47 1.71212 0.00001 0.00000 0.00313 0.00332 1.71543 A48 2.09443 0.00006 0.00000 0.00586 0.00601 2.10043 A49 2.09663 -0.00076 0.00000 -0.00755 -0.00770 2.08893 A50 2.01609 -0.00078 0.00000 0.00427 0.00426 2.02035 D1 0.00057 0.00000 0.00000 -0.00013 -0.00013 0.00044 D2 2.55564 -0.00564 0.00000 0.01337 0.01309 2.56873 D3 -1.80742 -0.00091 0.00000 0.02778 0.02745 -1.77997 D4 -2.55511 0.00564 0.00000 -0.01346 -0.01318 -2.56829 D5 -0.00004 0.00000 0.00000 0.00005 0.00005 0.00001 D6 1.92009 0.00473 0.00000 0.01446 0.01440 1.93449 D7 1.80829 0.00091 0.00000 -0.02791 -0.02758 1.78071 D8 -1.91982 -0.00473 0.00000 -0.01441 -0.01436 -1.93418 D9 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D10 -0.09640 -0.00019 0.00000 0.01342 0.01333 -0.08307 D11 -2.77841 0.00602 0.00000 0.02784 0.02793 -2.75048 D12 1.89187 0.00059 0.00000 0.01088 0.01096 1.90284 D13 0.99906 -0.00063 0.00000 -0.00379 -0.00368 0.99538 D14 -1.11699 -0.00137 0.00000 -0.00774 -0.00775 -1.12474 D15 3.12870 -0.00079 0.00000 -0.01007 -0.01005 3.11864 D16 -2.95452 -0.00331 0.00000 -0.04671 -0.04666 -3.00117 D17 1.21262 -0.00406 0.00000 -0.05066 -0.05072 1.16190 D18 -0.82488 -0.00347 0.00000 -0.05299 -0.05303 -0.87791 D19 -1.00674 0.00050 0.00000 -0.00647 -0.00624 -1.01298 D20 -3.12279 -0.00025 0.00000 -0.01043 -0.01031 -3.13309 D21 1.12290 0.00034 0.00000 -0.01276 -0.01261 1.11029 D22 0.09646 0.00019 0.00000 -0.01350 -0.01340 0.08306 D23 2.77798 -0.00602 0.00000 -0.02779 -0.02788 2.75010 D24 -1.89203 -0.00060 0.00000 -0.01094 -0.01102 -1.90305 D25 -0.99958 0.00063 0.00000 0.00377 0.00366 -0.99592 D26 1.11657 0.00138 0.00000 0.00773 0.00773 1.12431 D27 -3.12919 0.00079 0.00000 0.01005 0.01004 -3.11915 D28 2.95406 0.00331 0.00000 0.04669 0.04663 3.00070 D29 -1.21297 0.00406 0.00000 0.05064 0.05071 -1.16226 D30 0.82445 0.00347 0.00000 0.05297 0.05301 0.87746 D31 1.00632 -0.00050 0.00000 0.00644 0.00621 1.01252 D32 3.12247 0.00025 0.00000 0.01040 0.01028 3.13275 D33 -1.12329 -0.00034 0.00000 0.01272 0.01258 -1.11071 D34 2.17539 0.00393 0.00000 0.01704 0.01731 2.19270 D35 0.15253 0.00084 0.00000 -0.02006 -0.02006 0.13246 D36 -1.88910 -0.00396 0.00000 -0.05219 -0.05242 -1.94151 D37 -2.17540 -0.00393 0.00000 -0.01701 -0.01729 -2.19269 D38 -0.15255 -0.00084 0.00000 0.02008 0.02009 -0.13246 D39 1.88906 0.00396 0.00000 0.05223 0.05245 1.94151 D40 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D41 2.95177 -0.00154 0.00000 -0.02830 -0.02842 2.92335 D42 -2.95136 0.00154 0.00000 0.02825 0.02838 -2.92298 D43 0.00017 0.00000 0.00000 -0.00005 -0.00005 0.00012 D44 -1.13616 0.00078 0.00000 -0.00666 -0.00646 -1.14261 D45 0.61845 0.00354 0.00000 -0.01819 -0.01815 0.60030 D46 -2.95034 -0.00061 0.00000 -0.01028 -0.01024 -2.96058 D47 1.81397 -0.00074 0.00000 -0.03450 -0.03435 1.77962 D48 -2.71461 0.00202 0.00000 -0.04603 -0.04604 -2.76065 D49 -0.00022 -0.00214 0.00000 -0.03813 -0.03813 -0.03834 D50 1.13628 -0.00079 0.00000 0.00655 0.00635 1.14263 D51 -0.61852 -0.00355 0.00000 0.01819 0.01815 -0.60037 D52 2.95070 0.00061 0.00000 0.01009 0.01005 2.96075 D53 -1.81378 0.00074 0.00000 0.03445 0.03429 -1.77949 D54 2.71461 -0.00202 0.00000 0.04608 0.04609 2.76070 D55 0.00064 0.00213 0.00000 0.03799 0.03799 0.03863 D56 -1.18935 -0.00059 0.00000 -0.01613 -0.01593 -1.20528 D57 0.98534 -0.00062 0.00000 -0.01071 -0.01063 0.97471 D58 2.98987 -0.00109 0.00000 -0.01400 -0.01388 2.97599 D59 0.58814 0.00301 0.00000 -0.01892 -0.01884 0.56931 D60 2.76283 0.00298 0.00000 -0.01350 -0.01354 2.74930 D61 -1.51582 0.00251 0.00000 -0.01678 -0.01679 -1.53261 D62 -2.96218 -0.00097 0.00000 -0.01400 -0.01388 -2.97607 D63 -0.78749 -0.00100 0.00000 -0.00858 -0.00858 -0.79608 D64 1.21704 -0.00147 0.00000 -0.01187 -0.01183 1.20520 D65 0.00054 0.00000 0.00000 0.00002 0.00002 0.00056 D66 2.18179 -0.00176 0.00000 -0.00415 -0.00423 2.17757 D67 -2.08761 -0.00133 0.00000 -0.00160 -0.00164 -2.08925 D68 -2.18058 0.00176 0.00000 0.00416 0.00423 -2.17634 D69 0.00068 0.00000 0.00000 -0.00001 -0.00001 0.00066 D70 2.01446 0.00044 0.00000 0.00254 0.00257 2.01703 D71 2.08884 0.00133 0.00000 0.00161 0.00164 2.09048 D72 -2.01310 -0.00044 0.00000 -0.00257 -0.00260 -2.01570 D73 0.00069 0.00000 0.00000 -0.00001 -0.00001 0.00067 D74 1.18830 0.00059 0.00000 0.01622 0.01602 1.20432 D75 -0.58892 -0.00301 0.00000 0.01890 0.01882 -0.57010 D76 2.96100 0.00097 0.00000 0.01416 0.01405 2.97504 D77 -0.98650 0.00062 0.00000 0.01083 0.01075 -0.97575 D78 -2.76372 -0.00297 0.00000 0.01351 0.01355 -2.75017 D79 0.78620 0.00101 0.00000 0.00878 0.00878 0.79497 D80 -2.99102 0.00109 0.00000 0.01410 0.01399 -2.97703 D81 1.51494 -0.00251 0.00000 0.01678 0.01679 1.53173 D82 -1.21833 0.00147 0.00000 0.01205 0.01202 -1.20631 Item Value Threshold Converged? Maximum Force 0.015481 0.000450 NO RMS Force 0.003592 0.000300 NO Maximum Displacement 0.190914 0.001800 NO RMS Displacement 0.039260 0.001200 NO Predicted change in Energy=-4.001894D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.672343 -0.693360 -0.964459 2 6 0 -0.672475 0.693948 -0.963926 3 6 0 -2.441741 -0.000401 0.278532 4 1 0 -0.320308 1.380811 -1.716349 5 1 0 -3.493552 -0.000397 -0.037899 6 1 0 -0.319753 -1.379657 -1.717181 7 8 0 -1.789149 -1.151075 -0.264739 8 8 0 -1.789403 1.150845 -0.263822 9 1 0 -2.338715 -0.000831 1.370510 10 6 0 0.656695 -0.704790 1.485558 11 6 0 0.656690 0.704487 1.485724 12 6 0 1.032058 1.362040 0.324936 13 6 0 2.098242 0.776381 -0.574859 14 6 0 2.098682 -0.776057 -0.574623 15 6 0 1.032345 -1.362065 0.324732 16 1 0 0.179769 -1.248668 2.296964 17 1 0 0.179862 1.248176 2.297310 18 1 0 0.880393 2.436993 0.241081 19 1 0 2.000674 1.169494 -1.597913 20 1 0 2.002016 -1.169547 -1.597609 21 1 0 0.880594 -2.436965 0.240454 22 1 0 3.077033 -1.134969 -0.216086 23 1 0 3.076616 1.135982 -0.217095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387308 0.000000 3 C 2.270680 2.270710 0.000000 4 H 2.234156 1.077934 3.223007 0.000000 5 H 3.049251 3.049281 1.098378 3.846350 0.000000 6 H 1.077921 2.234198 3.223050 2.760468 3.846472 7 O 1.395122 2.267142 1.430059 3.267279 2.068938 8 O 2.267114 1.395144 1.430056 2.078691 2.068943 9 H 2.951012 2.951045 1.096827 3.938476 1.821336 10 C 2.787303 3.118195 3.399027 3.944170 4.476790 11 C 3.118285 2.787038 3.399184 3.415437 4.476918 12 C 2.965163 2.238961 3.731713 2.448691 4.740151 13 C 3.160391 2.799115 4.684348 2.741847 5.670968 14 C 2.799534 3.160978 4.684545 3.436151 5.671226 15 C 2.239451 2.965509 3.731694 3.676826 4.740188 16 H 3.416334 3.890177 3.536178 4.823993 4.528030 17 H 3.890366 3.416037 3.536553 4.046877 4.528367 18 H 3.696407 2.627099 4.120542 2.527594 5.014987 19 H 3.319113 2.788156 4.962334 2.333590 5.829993 20 H 2.789234 3.320703 4.963243 3.451321 5.831026 21 H 2.627468 3.696643 4.120219 4.454959 5.014728 22 H 3.848753 4.238279 5.655861 4.485740 6.670202 23 H 4.237893 3.848225 5.655906 3.721128 6.670126 6 7 8 9 10 6 H 0.000000 7 O 2.078692 0.000000 8 O 3.267348 2.301920 0.000000 9 H 3.938426 2.073433 2.073437 0.000000 10 C 3.415616 3.040537 3.533710 3.079168 0.000000 11 C 3.944071 3.534029 3.040315 3.079480 1.409277 12 C 3.676212 3.823960 2.889962 3.783220 2.399943 13 C 3.435127 4.350066 3.918003 4.906639 2.918432 14 C 2.742006 3.918150 4.350489 4.906630 2.515701 15 C 2.449058 2.890125 3.824051 3.782943 1.385872 16 H 4.047226 3.232412 4.024043 2.959422 1.087032 17 H 4.824028 4.024612 3.232162 2.960102 2.168037 18 H 4.454431 4.500727 3.006146 4.193000 3.386675 19 H 3.449170 4.639521 4.018063 5.386232 3.850586 20 H 2.334321 4.018683 4.640911 5.386796 3.395851 21 H 2.528056 3.006038 4.500617 4.192342 2.144958 22 H 3.721735 4.866452 5.376748 5.756204 2.989763 23 H 4.484865 5.376669 4.866265 5.756617 3.484751 11 12 13 14 15 11 C 0.000000 12 C 1.385896 0.000000 13 C 2.515799 1.513068 0.000000 14 C 2.918285 2.553106 1.552438 0.000000 15 C 2.399929 2.724105 2.553107 1.513050 0.000000 16 H 2.168035 3.380988 4.003589 3.485914 2.151614 17 H 1.087029 2.151618 3.485990 4.003422 3.380998 18 H 2.144938 1.088834 2.215073 3.531755 3.803016 19 H 3.395784 2.161629 1.100317 2.200431 3.323103 20 H 3.850824 3.323541 2.200435 1.100308 2.161647 21 H 3.386673 3.802961 3.531712 2.215107 1.088825 22 H 3.483937 3.272565 2.177156 1.102060 2.127159 23 H 2.990288 2.127232 1.102054 2.177171 3.273051 16 17 18 19 20 16 H 0.000000 17 H 2.496843 0.000000 18 H 4.278040 2.476309 0.000000 19 H 4.932876 4.300501 2.498696 0.000000 20 H 4.300528 4.933155 4.200708 2.339041 0.000000 21 H 2.476376 4.278077 4.873958 4.200085 2.498481 22 H 3.836989 4.515544 4.218191 2.894571 1.750847 23 H 4.516499 3.837447 2.593443 1.750837 2.894140 21 22 23 21 H 0.000000 22 H 2.593832 0.000000 23 H 4.218745 2.270951 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 -0.698657 -0.693408 -0.945301 2 6 0 -0.698717 0.693900 -0.944883 3 6 0 -2.431594 -0.000269 0.347941 4 1 0 -0.368280 1.380685 -1.707169 5 1 0 -3.492059 -0.000246 0.061852 6 1 0 -0.367860 -1.379784 -1.707781 7 8 0 -1.794922 -1.151016 -0.213752 8 8 0 -1.795055 1.150903 -0.213024 9 1 0 -2.297245 -0.000611 1.436509 10 6 0 0.700206 -0.704690 1.465532 11 6 0 0.700262 0.704588 1.465578 12 6 0 1.042160 1.362027 0.294431 13 6 0 2.082036 0.776246 -0.635567 14 6 0 2.082420 -0.776192 -0.635212 15 6 0 1.042331 -1.362079 0.294451 16 1 0 0.246761 -1.248478 2.290348 17 1 0 0.246964 1.248365 2.290478 18 1 0 0.888193 2.436979 0.214875 19 1 0 1.955139 1.169277 -1.655430 20 1 0 1.956393 -1.169763 -1.654965 21 1 0 0.888179 -2.436978 0.214658 22 1 0 3.070651 -1.135115 -0.304893 23 1 0 3.070297 1.135835 -0.306084 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9376625 1.0404693 0.9659915 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 653.9194697003 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: "\\icnas2.cc.ic.ac.uk\hjk114\3rd Year Labs\ex 2\ex2-ENDO-B3LYP-noeigen.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999904 0.000044 -0.013849 0.000019 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=164757679. 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) = -500.489121701 A.U. after 13 cycles NFock= 13 Conv=0.35D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000432827 -0.006648802 0.006965270 2 6 -0.000439100 0.006642785 0.006961204 3 6 0.005969202 0.000003287 -0.006588883 4 1 -0.000157582 -0.002437477 -0.004637157 5 1 -0.000467085 -0.000001147 0.002492520 6 1 -0.000158908 0.002437087 -0.004639636 7 8 -0.001795007 0.004434530 -0.000189074 8 8 -0.001790386 -0.004436381 -0.000191239 9 1 -0.002966199 0.000000011 -0.000671855 10 6 0.002920568 0.004714904 0.004936680 11 6 0.002929306 -0.004713374 0.004938211 12 6 -0.004615140 -0.000724400 -0.006812736 13 6 0.004725840 0.002883297 0.000220660 14 6 0.004731696 -0.002881585 0.000226102 15 6 -0.004624397 0.000731650 -0.006822939 16 1 -0.000906722 -0.000057124 -0.000292189 17 1 -0.000907572 0.000057166 -0.000292487 18 1 0.000906208 0.000170151 0.001928208 19 1 -0.000432999 0.000035799 0.001384187 20 1 -0.000436385 -0.000033197 0.001382975 21 1 0.000909728 -0.000174907 0.001932255 22 1 -0.001480839 0.000605162 -0.001117057 23 1 -0.001481400 -0.000607436 -0.001113018 ------------------------------------------------------------------- Cartesian Forces: Max 0.006965270 RMS 0.003213385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003896218 RMS 0.001175857 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 0.00249 0.00411 Eigenvalues --- 0.01344 0.01406 0.01498 0.01585 0.02297 Eigenvalues --- 0.02372 0.02529 0.02883 0.03275 0.03487 Eigenvalues --- 0.03606 0.04080 0.04366 0.04644 0.05189 Eigenvalues --- 0.05192 0.05490 0.07204 0.07278 0.07504 Eigenvalues --- 0.07638 0.07910 0.08526 0.09236 0.09515 Eigenvalues --- 0.09551 0.10089 0.10656 0.10976 0.11813 Eigenvalues --- 0.11889 0.12697 0.14576 0.18650 0.19102 Eigenvalues --- 0.23560 0.25517 0.25893 0.26144 0.28657 Eigenvalues --- 0.29813 0.29991 0.30415 0.31515 0.31911 Eigenvalues --- 0.32138 0.32741 0.33971 0.35270 0.35275 Eigenvalues --- 0.35974 0.36065 0.37513 0.38793 0.39129 Eigenvalues --- 0.41543 0.41745 0.43867 Eigenvectors required to have negative eigenvalues: R7 R4 D4 D2 D23 1 0.55913 0.55897 -0.17960 0.17954 0.14576 D11 R1 D51 D45 D48 1 -0.14568 -0.12718 0.11961 -0.11961 -0.11607 RFO step: Lambda0=5.930050076D-04 Lambda=-2.37160226D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03507280 RMS(Int)= 0.00048840 Iteration 2 RMS(Cart)= 0.00053773 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 2.62163 0.00190 0.00000 -0.00998 -0.00991 2.61172 R2 2.03698 0.00164 0.00000 0.00461 0.00461 2.04159 R3 2.63640 -0.00146 0.00000 -0.01135 -0.01137 2.62503 R4 4.23195 0.00084 0.00000 0.11020 0.11023 4.34218 R5 2.03700 0.00163 0.00000 0.00458 0.00458 2.04158 R6 2.63644 -0.00146 0.00000 -0.01144 -0.01146 2.62498 R7 4.23102 0.00085 0.00000 0.11125 0.11128 4.34230 R8 2.07563 -0.00027 0.00000 0.00265 0.00265 2.07829 R9 2.70242 -0.00360 0.00000 -0.01192 -0.01188 2.69054 R10 2.70241 -0.00360 0.00000 -0.01188 -0.01184 2.69058 R11 2.07270 -0.00095 0.00000 0.00072 0.00072 2.07342 R12 2.66315 -0.00349 0.00000 0.00357 0.00347 2.66662 R13 2.61892 0.00390 0.00000 -0.00447 -0.00452 2.61440 R14 2.05419 0.00021 0.00000 0.00080 0.00080 2.05500 R15 2.61896 0.00389 0.00000 -0.00453 -0.00458 2.61438 R16 2.05419 0.00021 0.00000 0.00081 0.00081 2.05500 R17 2.85928 0.00122 0.00000 0.00295 0.00295 2.86223 R18 2.05760 -0.00011 0.00000 -0.00005 -0.00005 2.05755 R19 2.93368 0.00109 0.00000 0.01024 0.01022 2.94391 R20 2.07930 -0.00123 0.00000 -0.00383 -0.00383 2.07546 R21 2.08258 -0.00188 0.00000 -0.00629 -0.00629 2.07629 R22 2.85925 0.00122 0.00000 0.00299 0.00299 2.86224 R23 2.07928 -0.00123 0.00000 -0.00383 -0.00383 2.07545 R24 2.08259 -0.00188 0.00000 -0.00630 -0.00630 2.07629 R25 2.05758 -0.00010 0.00000 -0.00003 -0.00003 2.05755 A1 2.26138 -0.00151 0.00000 -0.03799 -0.03795 2.22343 A2 1.90478 -0.00104 0.00000 0.00225 0.00211 1.90690 A3 1.87387 -0.00034 0.00000 -0.00513 -0.00506 1.86881 A4 1.98580 0.00117 0.00000 0.02801 0.02794 2.01375 A5 1.53368 0.00095 0.00000 0.01034 0.00999 1.54366 A6 1.79534 0.00236 0.00000 0.01213 0.01212 1.80746 A7 2.26127 -0.00151 0.00000 -0.03782 -0.03779 2.22349 A8 1.90473 -0.00104 0.00000 0.00231 0.00218 1.90691 A9 1.87396 -0.00033 0.00000 -0.00531 -0.00524 1.86873 A10 1.98576 0.00117 0.00000 0.02808 0.02802 2.01378 A11 1.53375 0.00094 0.00000 0.01007 0.00970 1.54345 A12 1.79558 0.00236 0.00000 0.01201 0.01201 1.80759 A13 1.90451 0.00032 0.00000 0.00997 0.00992 1.91442 A14 1.90452 0.00032 0.00000 0.00997 0.00991 1.91443 A15 1.95710 -0.00267 0.00000 -0.03499 -0.03498 1.92212 A16 1.87079 0.00096 0.00000 0.00815 0.00775 1.87855 A17 1.91244 0.00062 0.00000 0.00445 0.00449 1.91693 A18 1.91245 0.00062 0.00000 0.00441 0.00445 1.91690 A19 1.86696 0.00056 0.00000 -0.00232 -0.00277 1.86419 A20 1.86698 0.00056 0.00000 -0.00232 -0.00278 1.86420 A21 2.06504 -0.00011 0.00000 0.00316 0.00310 2.06814 A22 2.09468 0.00005 0.00000 -0.00331 -0.00350 2.09118 A23 2.10234 -0.00008 0.00000 -0.00572 -0.00589 2.09645 A24 2.06503 -0.00011 0.00000 0.00320 0.00314 2.06817 A25 2.09468 0.00005 0.00000 -0.00333 -0.00351 2.09117 A26 2.10231 -0.00008 0.00000 -0.00573 -0.00590 2.09642 A27 1.70558 0.00112 0.00000 0.00229 0.00232 1.70790 A28 1.64950 0.00032 0.00000 -0.00919 -0.00927 1.64023 A29 1.71551 0.00007 0.00000 0.01324 0.01333 1.72885 A30 2.10052 -0.00010 0.00000 0.00314 0.00320 2.10372 A31 2.08885 -0.00032 0.00000 -0.00967 -0.00977 2.07908 A32 2.02026 -0.00020 0.00000 0.00410 0.00413 2.02439 A33 1.96836 -0.00044 0.00000 0.00028 0.00019 1.96856 A34 1.93067 -0.00058 0.00000 -0.00581 -0.00578 1.92489 A35 1.88201 0.00060 0.00000 0.00301 0.00304 1.88505 A36 1.93632 0.00054 0.00000 0.00176 0.00176 1.93808 A37 1.90287 0.00005 0.00000 0.00063 0.00067 1.90354 A38 1.83794 -0.00014 0.00000 0.00028 0.00027 1.83821 A39 1.96838 -0.00044 0.00000 0.00026 0.00018 1.96856 A40 1.93633 0.00054 0.00000 0.00174 0.00174 1.93808 A41 1.90284 0.00005 0.00000 0.00066 0.00069 1.90353 A42 1.93072 -0.00058 0.00000 -0.00583 -0.00580 1.92492 A43 1.88193 0.00060 0.00000 0.00304 0.00306 1.88499 A44 1.83796 -0.00014 0.00000 0.00030 0.00029 1.83825 A45 1.70545 0.00112 0.00000 0.00250 0.00253 1.70798 A46 1.64952 0.00032 0.00000 -0.00907 -0.00915 1.64037 A47 1.71543 0.00007 0.00000 0.01331 0.01340 1.72883 A48 2.10043 -0.00011 0.00000 0.00311 0.00317 2.10360 A49 2.08893 -0.00032 0.00000 -0.00974 -0.00984 2.07909 A50 2.02035 -0.00020 0.00000 0.00403 0.00407 2.02442 D1 0.00044 0.00000 0.00000 -0.00049 -0.00048 -0.00004 D2 2.56873 -0.00234 0.00000 -0.00327 -0.00328 2.56546 D3 -1.77997 -0.00026 0.00000 0.00911 0.00906 -1.77091 D4 -2.56829 0.00234 0.00000 0.00294 0.00295 -2.56534 D5 0.00001 0.00000 0.00000 0.00016 0.00016 0.00017 D6 1.93449 0.00208 0.00000 0.01253 0.01250 1.94699 D7 1.78071 0.00026 0.00000 -0.00962 -0.00957 1.77115 D8 -1.93418 -0.00208 0.00000 -0.01240 -0.01236 -1.94654 D9 0.00031 0.00000 0.00000 -0.00002 -0.00002 0.00028 D10 -0.08307 -0.00001 0.00000 0.03178 0.03167 -0.05140 D11 -2.75048 0.00276 0.00000 0.05695 0.05722 -2.69326 D12 1.90284 0.00032 0.00000 0.03269 0.03266 1.93550 D13 0.99538 -0.00027 0.00000 -0.00271 -0.00268 0.99271 D14 -1.12474 -0.00043 0.00000 -0.00445 -0.00446 -1.12920 D15 3.11864 -0.00031 0.00000 -0.00890 -0.00888 3.10977 D16 -3.00117 -0.00161 0.00000 -0.04059 -0.04059 -3.04176 D17 1.16190 -0.00176 0.00000 -0.04234 -0.04238 1.11952 D18 -0.87791 -0.00164 0.00000 -0.04678 -0.04679 -0.92470 D19 -1.01298 -0.00004 0.00000 -0.00867 -0.00849 -1.02147 D20 -3.13309 -0.00019 0.00000 -0.01041 -0.01028 3.13981 D21 1.11029 -0.00007 0.00000 -0.01485 -0.01469 1.09559 D22 0.08306 0.00001 0.00000 -0.03203 -0.03193 0.05113 D23 2.75010 -0.00276 0.00000 -0.05665 -0.05690 2.69319 D24 -1.90305 -0.00032 0.00000 -0.03272 -0.03269 -1.93574 D25 -0.99592 0.00027 0.00000 0.00275 0.00271 -0.99320 D26 1.12431 0.00043 0.00000 0.00446 0.00447 1.12878 D27 -3.11915 0.00030 0.00000 0.00893 0.00891 -3.11024 D28 3.00070 0.00161 0.00000 0.04060 0.04060 3.04129 D29 -1.16226 0.00176 0.00000 0.04231 0.04236 -1.11991 D30 0.87746 0.00164 0.00000 0.04678 0.04680 0.92426 D31 1.01252 0.00004 0.00000 0.00866 0.00849 1.02101 D32 3.13275 0.00020 0.00000 0.01037 0.01025 -3.14019 D33 -1.11071 0.00007 0.00000 0.01484 0.01469 -1.09603 D34 2.19270 0.00124 0.00000 -0.02868 -0.02865 2.16406 D35 0.13246 0.00015 0.00000 -0.05038 -0.05038 0.08208 D36 -1.94151 -0.00148 0.00000 -0.06279 -0.06277 -2.00428 D37 -2.19269 -0.00124 0.00000 0.02877 0.02874 -2.16395 D38 -0.13246 -0.00015 0.00000 0.05048 0.05048 -0.08198 D39 1.94151 0.00148 0.00000 0.06291 0.06289 2.00440 D40 0.00024 0.00000 0.00000 -0.00014 -0.00014 0.00010 D41 2.92335 -0.00073 0.00000 -0.03068 -0.03074 2.89261 D42 -2.92298 0.00073 0.00000 0.03048 0.03054 -2.89245 D43 0.00012 0.00000 0.00000 -0.00006 -0.00006 0.00006 D44 -1.14261 0.00029 0.00000 -0.00349 -0.00341 -1.14602 D45 0.60030 0.00134 0.00000 -0.01193 -0.01192 0.58837 D46 -2.96058 -0.00040 0.00000 -0.01807 -0.01800 -2.97857 D47 1.77962 -0.00043 0.00000 -0.03393 -0.03387 1.74575 D48 -2.76065 0.00062 0.00000 -0.04237 -0.04238 -2.80304 D49 -0.03834 -0.00112 0.00000 -0.04850 -0.04846 -0.08680 D50 1.14263 -0.00029 0.00000 0.00341 0.00333 1.14596 D51 -0.60037 -0.00134 0.00000 0.01212 0.01211 -0.58826 D52 2.96075 0.00040 0.00000 0.01779 0.01773 2.97847 D53 -1.77949 0.00043 0.00000 0.03378 0.03371 -1.74577 D54 2.76070 -0.00062 0.00000 0.04248 0.04250 2.80320 D55 0.03863 0.00112 0.00000 0.04816 0.04811 0.08674 D56 -1.20528 -0.00033 0.00000 -0.00996 -0.00991 -1.21519 D57 0.97471 -0.00039 0.00000 -0.01193 -0.01190 0.96281 D58 2.97599 -0.00052 0.00000 -0.01296 -0.01292 2.96307 D59 0.56931 0.00117 0.00000 -0.01228 -0.01225 0.55705 D60 2.74930 0.00111 0.00000 -0.01424 -0.01424 2.73505 D61 -1.53261 0.00098 0.00000 -0.01528 -0.01527 -1.54788 D62 -2.97607 -0.00053 0.00000 -0.02091 -0.02090 -2.99697 D63 -0.79608 -0.00059 0.00000 -0.02288 -0.02289 -0.81897 D64 1.20520 -0.00072 0.00000 -0.02391 -0.02392 1.18128 D65 0.00056 0.00000 0.00000 -0.00004 -0.00004 0.00052 D66 2.17757 -0.00068 0.00000 -0.00620 -0.00622 2.17135 D67 -2.08925 -0.00051 0.00000 -0.00447 -0.00448 -2.09373 D68 -2.17634 0.00068 0.00000 0.00606 0.00608 -2.17026 D69 0.00066 0.00000 0.00000 -0.00010 -0.00010 0.00056 D70 2.01703 0.00017 0.00000 0.00163 0.00164 2.01868 D71 2.09048 0.00051 0.00000 0.00436 0.00436 2.09485 D72 -2.01570 -0.00017 0.00000 -0.00180 -0.00182 -2.01752 D73 0.00067 0.00000 0.00000 -0.00008 -0.00008 0.00060 D74 1.20432 0.00033 0.00000 0.01028 0.01023 1.21455 D75 -0.57010 -0.00117 0.00000 0.01228 0.01226 -0.55785 D76 2.97504 0.00053 0.00000 0.02136 0.02135 2.99639 D77 -0.97575 0.00039 0.00000 0.01230 0.01228 -0.96347 D78 -2.75017 -0.00111 0.00000 0.01430 0.01430 -2.73587 D79 0.79497 0.00059 0.00000 0.02338 0.02340 0.81837 D80 -2.97703 0.00052 0.00000 0.01332 0.01328 -2.96375 D81 1.53173 -0.00098 0.00000 0.01532 0.01531 1.54704 D82 -1.20631 0.00072 0.00000 0.02439 0.02440 -1.18191 Item Value Threshold Converged? Maximum Force 0.003896 0.000450 NO RMS Force 0.001176 0.000300 NO Maximum Displacement 0.217562 0.001800 NO RMS Displacement 0.035048 0.001200 NO Predicted change in Energy=-9.743989D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.701336 -0.690840 -0.956758 2 6 0 -0.701588 0.691224 -0.956368 3 6 0 -2.486574 -0.000475 0.242005 4 1 0 -0.339375 1.347638 -1.734247 5 1 0 -3.530009 -0.000484 -0.105506 6 1 0 -0.338901 -1.346633 -1.735062 7 8 0 -1.813220 -1.149381 -0.261724 8 8 0 -1.813497 1.148974 -0.260906 9 1 0 -2.453844 -0.000842 1.338724 10 6 0 0.705902 -0.705643 1.509563 11 6 0 0.705950 0.705472 1.509746 12 6 0 1.065567 1.365693 0.348377 13 6 0 2.110252 0.779124 -0.578265 14 6 0 2.110549 -0.778724 -0.578149 15 6 0 1.065603 -1.365559 0.348035 16 1 0 0.213210 -1.246426 2.314157 17 1 0 0.213338 1.246072 2.314512 18 1 0 0.923342 2.443352 0.285734 19 1 0 1.981689 1.173400 -1.595249 20 1 0 1.982711 -1.173193 -1.595143 21 1 0 0.923409 -2.443204 0.285096 22 1 0 3.095644 -1.137386 -0.249288 23 1 0 3.095405 1.138217 -0.250046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382065 0.000000 3 C 2.258476 2.258477 0.000000 4 H 2.211538 1.080358 3.214567 0.000000 5 H 3.033581 3.033544 1.099782 3.827581 0.000000 6 H 1.080361 2.211508 3.214566 2.694271 3.827628 7 O 1.389107 2.259665 1.423774 3.252022 2.071649 8 O 2.259652 1.389080 1.423792 2.093618 2.071669 9 H 2.969280 2.969311 1.097208 3.966425 1.801092 10 C 2.839592 3.164346 3.506546 3.978803 4.587880 11 C 3.164457 2.839558 3.506813 3.468224 4.588111 12 C 3.009095 2.297848 3.807287 2.512272 4.815783 13 C 3.195165 2.838508 4.734070 2.767702 5.713478 14 C 2.838620 3.195608 4.734117 3.443850 5.713575 15 C 2.297782 3.009118 3.806922 3.697472 4.815473 16 H 3.441505 3.909946 3.624230 4.839844 4.628048 17 H 3.910175 3.441454 3.624733 4.087574 4.628503 18 H 3.742530 2.693171 4.195441 2.622092 5.094874 19 H 3.328917 2.800114 4.971806 2.331741 5.828906 20 H 2.800769 3.330097 4.972412 3.430163 5.829609 21 H 2.693098 3.742525 4.194850 4.476925 5.094348 22 H 3.888056 4.273494 5.717963 4.492194 6.724024 23 H 4.273188 3.887910 5.718148 3.747589 6.724109 6 7 8 9 10 6 H 0.000000 7 O 2.093622 0.000000 8 O 3.252018 2.298355 0.000000 9 H 3.966397 2.071467 2.071458 0.000000 10 C 3.468440 3.111324 3.594654 3.241902 0.000000 11 C 3.978898 3.595108 3.111192 3.242287 1.411115 12 C 3.697291 3.871077 2.950798 3.903135 2.401696 13 C 3.443163 4.383259 3.953898 5.011404 2.921602 14 C 2.767810 3.953919 4.383469 5.011306 2.517323 15 C 2.512425 2.950620 3.870776 3.902618 1.383482 16 H 4.087914 3.278871 4.059117 3.100988 1.087457 17 H 4.840056 4.059818 3.278761 3.101744 2.167892 18 H 4.476702 4.549309 3.076446 4.299797 3.385441 19 H 3.428593 4.644883 4.022997 5.446191 3.846855 20 H 2.332282 4.023390 4.645841 5.446559 3.389402 21 H 2.622390 3.076057 4.548903 4.298966 2.136762 22 H 3.747987 4.908895 5.415464 5.883055 2.998471 23 H 4.491571 5.415518 4.908926 5.883520 3.493675 11 12 13 14 15 11 C 0.000000 12 C 1.383472 0.000000 13 C 2.517396 1.514627 0.000000 14 C 2.921479 2.559093 1.557848 0.000000 15 C 2.401685 2.731252 2.559099 1.514630 0.000000 16 H 2.167896 3.378456 4.008457 3.490569 2.146253 17 H 1.087457 2.146227 3.490628 4.008328 3.378462 18 H 2.136748 1.088808 2.219213 3.540837 3.812076 19 H 3.389316 2.157299 1.098288 2.204968 3.325940 20 H 3.847056 3.326314 2.204960 1.098283 2.157321 21 H 3.385442 3.812075 3.540818 2.219232 1.088807 22 H 3.492988 3.277777 2.179963 1.098727 2.128362 23 H 2.998939 2.128402 1.098728 2.179967 3.278215 16 17 18 19 20 16 H 0.000000 17 H 2.492498 0.000000 18 H 4.270041 2.460391 0.000000 19 H 4.926107 4.291687 2.504192 0.000000 20 H 4.291751 4.926350 4.211812 2.346593 0.000000 21 H 2.460437 4.270069 4.886557 4.211352 2.504066 22 H 3.858959 4.534494 4.222184 2.896937 1.746777 23 H 4.535273 3.859391 2.590038 1.746760 2.896548 21 22 23 21 H 0.000000 22 H 2.590238 0.000000 23 H 4.222621 2.275604 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 -0.743306 -0.690985 -0.929723 2 6 0 -0.743370 0.691080 -0.929693 3 6 0 -2.473635 -0.000062 0.346718 4 1 0 -0.415870 1.347240 -1.723022 5 1 0 -3.531432 -0.000021 0.045744 6 1 0 -0.415766 -1.347031 -1.723133 7 8 0 -1.823385 -1.149192 -0.186019 8 8 0 -1.823342 1.149163 -0.185808 9 1 0 -2.392381 -0.000145 1.440913 10 6 0 0.771743 -0.705329 1.471881 11 6 0 0.771973 0.705785 1.471683 12 6 0 1.079902 1.365652 0.295353 13 6 0 2.082464 0.778698 -0.676475 14 6 0 2.082573 -0.779150 -0.675953 15 6 0 1.079584 -1.365600 0.295744 16 1 0 0.315089 -1.245834 2.297644 17 1 0 0.315541 1.246664 2.297323 18 1 0 0.935176 2.443314 0.238779 19 1 0 1.909050 1.172724 -1.686875 20 1 0 1.909785 -1.173869 -1.686184 21 1 0 0.934610 -2.443242 0.239451 22 1 0 3.081218 -1.137859 -0.390932 23 1 0 3.081226 1.137744 -0.392290 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9282160 1.0116714 0.9432048 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 650.1588404361 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: "\\icnas2.cc.ic.ac.uk\hjk114\3rd Year Labs\ex 2\ex2-ENDO-B3LYP-noeigen.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 0.000097 -0.008546 0.000036 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=164757679. 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) = -500.490149258 A.U. after 13 cycles NFock= 13 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 0.000665323 -0.001227166 0.000488486 2 6 0.000671789 0.001224608 0.000492987 3 6 -0.000492336 0.000000922 0.000082072 4 1 -0.000240362 -0.000255683 -0.000525977 5 1 -0.000063403 0.000000234 -0.000240672 6 1 -0.000239134 0.000254931 -0.000523393 7 8 -0.000622120 0.000156561 0.000094132 8 8 -0.000627841 -0.000156974 0.000094434 9 1 -0.000191666 0.000000067 -0.000208269 10 6 0.000393938 0.000458662 0.000590978 11 6 0.000392551 -0.000461175 0.000598026 12 6 -0.000537591 -0.000000445 -0.000939302 13 6 0.000503918 0.000109369 0.000203057 14 6 0.000500708 -0.000109206 0.000203263 15 6 -0.000537491 0.000004745 -0.000933894 16 1 0.000031308 0.000000500 0.000052988 17 1 0.000031548 -0.000000605 0.000052729 18 1 0.000221860 0.000046693 0.000262371 19 1 -0.000090383 -0.000019159 0.000022752 20 1 -0.000091245 0.000020297 0.000022662 21 1 0.000220356 -0.000046257 0.000261374 22 1 0.000050481 -0.000022614 -0.000075747 23 1 0.000049791 0.000021696 -0.000075059 ------------------------------------------------------------------- Cartesian Forces: Max 0.001227166 RMS 0.000400754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000851342 RMS 0.000235745 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 0.01498 0.01597 0.02296 Eigenvalues --- 0.02371 0.02529 0.02840 0.03203 0.03485 Eigenvalues --- 0.03606 0.04080 0.04360 0.04643 0.05189 Eigenvalues --- 0.05191 0.05464 0.07200 0.07241 0.07503 Eigenvalues --- 0.07568 0.07930 0.08524 0.09196 0.09511 Eigenvalues --- 0.09513 0.10062 0.10656 0.10972 0.11802 Eigenvalues --- 0.11866 0.12689 0.14570 0.18643 0.19025 Eigenvalues --- 0.23549 0.25511 0.25892 0.26125 0.28657 Eigenvalues --- 0.29806 0.29979 0.30415 0.31515 0.31909 Eigenvalues --- 0.32086 0.32739 0.33968 0.35269 0.35275 Eigenvalues --- 0.35973 0.36064 0.37504 0.38793 0.39114 Eigenvalues --- 0.41538 0.41740 0.43852 Eigenvectors required to have negative eigenvalues: R4 R7 D2 D4 D11 1 0.56213 0.56208 0.17459 -0.17458 -0.15432 D23 R1 D45 D51 D59 1 0.15431 -0.12449 -0.11764 0.11760 -0.11193 RFO step: Lambda0=7.365641072D-06 Lambda=-1.89536818D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02397829 RMS(Int)= 0.00047536 Iteration 2 RMS(Cart)= 0.00056982 RMS(Int)= 0.00011893 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00011893 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61172 0.00085 0.00000 0.00047 0.00047 2.61219 R2 2.04159 0.00014 0.00000 0.00086 0.00086 2.04245 R3 2.62503 0.00072 0.00000 0.00063 0.00063 2.62566 R4 4.34218 0.00050 0.00000 0.02224 0.02223 4.36441 R5 2.04158 0.00014 0.00000 0.00090 0.00090 2.04248 R6 2.62498 0.00072 0.00000 0.00088 0.00089 2.62587 R7 4.34230 0.00051 0.00000 0.02048 0.02047 4.36277 R8 2.07829 0.00014 0.00000 0.00205 0.00205 2.08034 R9 2.69054 0.00008 0.00000 0.00006 0.00004 2.69058 R10 2.69058 0.00007 0.00000 -0.00009 -0.00011 2.69047 R11 2.07342 -0.00021 0.00000 -0.00029 -0.00029 2.07313 R12 2.66662 -0.00030 0.00000 0.00076 0.00071 2.66733 R13 2.61440 0.00051 0.00000 -0.00042 -0.00044 2.61396 R14 2.05500 0.00002 0.00000 0.00001 0.00001 2.05501 R15 2.61438 0.00051 0.00000 -0.00031 -0.00033 2.61405 R16 2.05500 0.00002 0.00000 0.00001 0.00001 2.05500 R17 2.86223 0.00019 0.00000 0.00067 0.00070 2.86293 R18 2.05755 0.00000 0.00000 0.00014 0.00014 2.05769 R19 2.94391 0.00000 0.00000 0.00065 0.00071 2.94462 R20 2.07546 -0.00002 0.00000 0.00005 0.00005 2.07551 R21 2.07629 0.00003 0.00000 0.00012 0.00012 2.07641 R22 2.86224 0.00019 0.00000 0.00060 0.00063 2.86286 R23 2.07545 -0.00002 0.00000 0.00007 0.00007 2.07552 R24 2.07629 0.00003 0.00000 0.00013 0.00013 2.07643 R25 2.05755 0.00000 0.00000 0.00014 0.00014 2.05768 A1 2.22343 -0.00006 0.00000 -0.00583 -0.00577 2.21766 A2 1.90690 -0.00029 0.00000 0.00037 0.00015 1.90705 A3 1.86881 -0.00012 0.00000 -0.00140 -0.00139 1.86742 A4 2.01375 0.00004 0.00000 0.00368 0.00379 2.01753 A5 1.54366 -0.00001 0.00000 0.00326 0.00322 1.54689 A6 1.80746 0.00078 0.00000 0.00156 0.00168 1.80914 A7 2.22349 -0.00006 0.00000 -0.00618 -0.00612 2.21737 A8 1.90691 -0.00029 0.00000 0.00022 0.00001 1.90692 A9 1.86873 -0.00012 0.00000 -0.00091 -0.00090 1.86782 A10 2.01378 0.00004 0.00000 0.00349 0.00360 2.01738 A11 1.54345 -0.00001 0.00000 0.00398 0.00395 1.54740 A12 1.80759 0.00079 0.00000 0.00151 0.00163 1.80922 A13 1.91442 -0.00002 0.00000 0.00094 0.00109 1.91551 A14 1.91443 -0.00002 0.00000 0.00093 0.00109 1.91552 A15 1.92212 0.00001 0.00000 0.00022 0.00021 1.92233 A16 1.87855 -0.00015 0.00000 0.00154 0.00090 1.87945 A17 1.91693 0.00009 0.00000 -0.00187 -0.00171 1.91522 A18 1.91690 0.00009 0.00000 -0.00173 -0.00157 1.91533 A19 1.86419 0.00037 0.00000 0.00224 0.00141 1.86560 A20 1.86420 0.00037 0.00000 0.00223 0.00142 1.86562 A21 2.06814 0.00000 0.00000 0.00072 0.00074 2.06888 A22 2.09118 -0.00003 0.00000 -0.00048 -0.00050 2.09068 A23 2.09645 0.00003 0.00000 0.00031 0.00030 2.09675 A24 2.06817 -0.00001 0.00000 0.00059 0.00061 2.06878 A25 2.09117 -0.00003 0.00000 -0.00044 -0.00046 2.09071 A26 2.09642 0.00003 0.00000 0.00038 0.00038 2.09679 A27 1.70790 0.00034 0.00000 -0.00003 0.00000 1.70790 A28 1.64023 -0.00002 0.00000 -0.00077 -0.00081 1.63942 A29 1.72885 -0.00001 0.00000 0.00569 0.00570 1.73455 A30 2.10372 -0.00013 0.00000 0.00007 0.00006 2.10378 A31 2.07908 -0.00001 0.00000 -0.00178 -0.00181 2.07726 A32 2.02439 0.00000 0.00000 -0.00025 -0.00022 2.02418 A33 1.96856 0.00000 0.00000 0.00044 0.00042 1.96898 A34 1.92489 -0.00007 0.00000 -0.00134 -0.00134 1.92355 A35 1.88505 0.00007 0.00000 0.00076 0.00076 1.88581 A36 1.93808 0.00002 0.00000 -0.00108 -0.00107 1.93701 A37 1.90354 -0.00002 0.00000 0.00129 0.00129 1.90482 A38 1.83821 0.00000 0.00000 0.00001 0.00001 1.83822 A39 1.96856 0.00000 0.00000 0.00043 0.00041 1.96897 A40 1.93808 0.00002 0.00000 -0.00105 -0.00104 1.93704 A41 1.90353 -0.00002 0.00000 0.00127 0.00126 1.90479 A42 1.92492 -0.00007 0.00000 -0.00139 -0.00138 1.92354 A43 1.88499 0.00007 0.00000 0.00089 0.00089 1.88588 A44 1.83825 0.00000 0.00000 -0.00008 -0.00008 1.83817 A45 1.70798 0.00034 0.00000 -0.00049 -0.00046 1.70752 A46 1.64037 -0.00002 0.00000 -0.00126 -0.00130 1.63906 A47 1.72883 -0.00001 0.00000 0.00573 0.00574 1.73457 A48 2.10360 -0.00013 0.00000 0.00039 0.00038 2.10399 A49 2.07909 -0.00001 0.00000 -0.00175 -0.00178 2.07731 A50 2.02442 0.00000 0.00000 -0.00023 -0.00019 2.02422 D1 -0.00004 0.00000 0.00000 0.00072 0.00072 0.00067 D2 2.56546 -0.00058 0.00000 -0.00236 -0.00240 2.56306 D3 -1.77091 0.00014 0.00000 -0.00097 -0.00096 -1.77187 D4 -2.56534 0.00058 0.00000 0.00247 0.00251 -2.56283 D5 0.00017 0.00000 0.00000 -0.00061 -0.00061 -0.00044 D6 1.94699 0.00071 0.00000 0.00079 0.00083 1.94782 D7 1.77115 -0.00014 0.00000 0.00119 0.00118 1.77232 D8 -1.94654 -0.00071 0.00000 -0.00190 -0.00194 -1.94848 D9 0.00028 0.00000 0.00000 -0.00050 -0.00050 -0.00022 D10 -0.05140 0.00006 0.00000 0.04245 0.04245 -0.00895 D11 -2.69326 0.00058 0.00000 0.04731 0.04736 -2.64591 D12 1.93550 0.00019 0.00000 0.04177 0.04175 1.97726 D13 0.99271 -0.00011 0.00000 0.00025 0.00021 0.99291 D14 -1.12920 -0.00003 0.00000 0.00018 0.00016 -1.12904 D15 3.10977 -0.00003 0.00000 -0.00023 -0.00028 3.10948 D16 -3.04176 -0.00020 0.00000 -0.00506 -0.00504 -3.04681 D17 1.11952 -0.00012 0.00000 -0.00512 -0.00510 1.11442 D18 -0.92470 -0.00012 0.00000 -0.00554 -0.00554 -0.93024 D19 -1.02147 -0.00009 0.00000 -0.00030 -0.00016 -1.02162 D20 3.13981 -0.00001 0.00000 -0.00036 -0.00021 3.13961 D21 1.09559 -0.00001 0.00000 -0.00077 -0.00065 1.09495 D22 0.05113 -0.00006 0.00000 -0.04148 -0.04149 0.00965 D23 2.69319 -0.00058 0.00000 -0.04756 -0.04761 2.64558 D24 -1.93574 -0.00018 0.00000 -0.04127 -0.04126 -1.97700 D25 -0.99320 0.00011 0.00000 0.00062 0.00066 -0.99255 D26 1.12878 0.00003 0.00000 0.00053 0.00055 1.12933 D27 -3.11024 0.00003 0.00000 0.00102 0.00107 -3.10917 D28 3.04129 0.00020 0.00000 0.00593 0.00591 3.04720 D29 -1.11991 0.00012 0.00000 0.00583 0.00581 -1.11410 D30 0.92426 0.00012 0.00000 0.00632 0.00632 0.93058 D31 1.02101 0.00009 0.00000 0.00118 0.00103 1.02204 D32 -3.14019 0.00001 0.00000 0.00109 0.00093 -3.13926 D33 -1.09603 0.00001 0.00000 0.00158 0.00145 -1.09458 D34 2.16406 -0.00022 0.00000 -0.06479 -0.06488 2.09918 D35 0.08208 -0.00009 0.00000 -0.06735 -0.06734 0.01475 D36 -2.00428 -0.00016 0.00000 -0.06511 -0.06501 -2.06929 D37 -2.16395 0.00022 0.00000 0.06442 0.06452 -2.09944 D38 -0.08198 0.00009 0.00000 0.06699 0.06698 -0.01501 D39 2.00440 0.00016 0.00000 0.06466 0.06456 2.06896 D40 0.00010 0.00000 0.00000 0.00004 0.00004 0.00014 D41 2.89261 -0.00002 0.00000 0.00247 0.00245 2.89506 D42 -2.89245 0.00002 0.00000 -0.00246 -0.00245 -2.89489 D43 0.00006 0.00000 0.00000 -0.00004 -0.00004 0.00002 D44 -1.14602 0.00008 0.00000 -0.00122 -0.00118 -1.14721 D45 0.58837 0.00023 0.00000 -0.00292 -0.00292 0.58545 D46 -2.97857 -0.00011 0.00000 -0.00718 -0.00716 -2.98573 D47 1.74575 0.00005 0.00000 0.00117 0.00120 1.74695 D48 -2.80304 0.00020 0.00000 -0.00053 -0.00054 -2.80357 D49 -0.08680 -0.00014 0.00000 -0.00479 -0.00478 -0.09158 D50 1.14596 -0.00008 0.00000 0.00138 0.00135 1.14731 D51 -0.58826 -0.00023 0.00000 0.00229 0.00229 -0.58596 D52 2.97847 0.00011 0.00000 0.00757 0.00755 2.98602 D53 -1.74577 -0.00005 0.00000 -0.00093 -0.00095 -1.74672 D54 2.80320 -0.00020 0.00000 -0.00002 -0.00001 2.80319 D55 0.08674 0.00014 0.00000 0.00525 0.00525 0.09199 D56 -1.21519 -0.00014 0.00000 -0.00115 -0.00116 -1.21635 D57 0.96281 -0.00016 0.00000 -0.00327 -0.00328 0.95953 D58 2.96307 -0.00016 0.00000 -0.00355 -0.00355 2.95951 D59 0.55705 0.00022 0.00000 -0.00164 -0.00165 0.55540 D60 2.73505 0.00020 0.00000 -0.00377 -0.00377 2.73128 D61 -1.54788 0.00020 0.00000 -0.00405 -0.00404 -1.55192 D62 -2.99697 -0.00011 0.00000 -0.00712 -0.00713 -3.00410 D63 -0.81897 -0.00014 0.00000 -0.00925 -0.00925 -0.82822 D64 1.18128 -0.00014 0.00000 -0.00952 -0.00952 1.17176 D65 0.00052 0.00000 0.00000 -0.00112 -0.00112 -0.00059 D66 2.17135 -0.00007 0.00000 -0.00344 -0.00343 2.16792 D67 -2.09373 -0.00007 0.00000 -0.00337 -0.00337 -2.09710 D68 -2.17026 0.00007 0.00000 0.00116 0.00116 -2.16910 D69 0.00056 0.00000 0.00000 -0.00116 -0.00116 -0.00059 D70 2.01868 0.00000 0.00000 -0.00110 -0.00110 2.01758 D71 2.09485 0.00007 0.00000 0.00100 0.00100 2.09584 D72 -2.01752 0.00000 0.00000 -0.00132 -0.00132 -2.01884 D73 0.00060 0.00000 0.00000 -0.00126 -0.00126 -0.00066 D74 1.21455 0.00014 0.00000 0.00218 0.00219 1.21674 D75 -0.55785 -0.00022 0.00000 0.00345 0.00346 -0.55439 D76 2.99639 0.00011 0.00000 0.00794 0.00795 3.00434 D77 -0.96347 0.00016 0.00000 0.00430 0.00431 -0.95916 D78 -2.73587 -0.00020 0.00000 0.00558 0.00557 -2.73029 D79 0.81837 0.00014 0.00000 0.01007 0.01007 0.82844 D80 -2.96375 0.00016 0.00000 0.00463 0.00464 -2.95911 D81 1.54704 -0.00020 0.00000 0.00590 0.00590 1.55294 D82 -1.18191 0.00014 0.00000 0.01040 0.01040 -1.17151 Item Value Threshold Converged? Maximum Force 0.000851 0.000450 NO RMS Force 0.000236 0.000300 YES Maximum Displacement 0.179020 0.001800 NO RMS Displacement 0.023936 0.001200 NO Predicted change in Energy=-9.484805D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.708528 -0.691156 -0.942043 2 6 0 -0.708383 0.691155 -0.941847 3 6 0 -2.517638 -0.000063 0.222792 4 1 0 -0.352067 1.342382 -1.727434 5 1 0 -3.540081 -0.000162 -0.185280 6 1 0 -0.351907 -1.342474 -1.727390 7 8 0 -1.815425 -1.149593 -0.238366 8 8 0 -1.815632 1.149488 -0.238443 9 1 0 -2.548577 -0.000088 1.319411 10 6 0 0.729230 -0.705959 1.517812 11 6 0 0.728842 0.705531 1.517958 12 6 0 1.078800 1.366486 0.354268 13 6 0 2.114417 0.779415 -0.582784 14 6 0 2.114592 -0.778811 -0.583194 15 6 0 1.079685 -1.366585 0.354141 16 1 0 0.244993 -1.246406 2.327756 17 1 0 0.244336 1.245573 2.328007 18 1 0 0.941466 2.445194 0.297766 19 1 0 1.973599 1.172954 -1.598456 20 1 0 1.973259 -1.171876 -1.598984 21 1 0 0.942686 -2.445318 0.297363 22 1 0 3.103522 -1.138992 -0.267531 23 1 0 3.103041 1.139679 -0.266281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382311 0.000000 3 C 2.259940 2.259993 0.000000 4 H 2.208887 1.080835 3.208619 0.000000 5 H 3.011288 3.011450 1.100870 3.787360 0.000000 6 H 1.080816 2.209027 3.208686 2.684856 3.787395 7 O 1.389441 2.260262 1.423794 3.250951 2.073270 8 O 2.260244 1.389549 1.423734 2.096741 2.073222 9 H 2.996252 2.996234 1.097055 3.988752 1.801992 10 C 2.849255 3.173102 3.566162 3.987044 4.650343 11 C 3.173070 2.848940 3.565803 3.479441 4.650025 12 C 3.018088 2.308680 3.849559 2.526151 4.846948 13 C 3.203227 2.846913 4.765760 2.776815 5.721809 14 C 2.847185 3.202908 4.765880 3.448645 5.721884 15 C 2.309546 3.018454 3.850372 3.704236 4.847713 16 H 3.450954 3.918337 3.690037 4.847975 4.711185 17 H 3.918175 3.450651 3.689450 4.100203 4.710656 18 H 3.754504 2.708374 4.236780 2.644022 5.128096 19 H 3.331605 2.802908 4.986394 2.335394 5.811535 20 H 2.802614 3.330753 4.985997 3.427118 5.811058 21 H 2.709191 3.754881 4.237767 4.485851 5.129029 22 H 3.897083 4.281911 5.756302 4.497736 6.741007 23 H 4.282134 3.896731 5.755887 3.756837 6.740688 6 7 8 9 10 6 H 0.000000 7 O 2.096732 0.000000 8 O 3.251050 2.299082 0.000000 9 H 3.988779 2.070155 2.070180 0.000000 10 C 3.479274 3.123498 3.606028 3.358815 0.000000 11 C 3.986806 3.605476 3.123522 3.358393 1.411490 12 C 3.703874 3.880517 2.962453 3.994608 2.402304 13 C 3.448954 4.391282 3.962424 5.096026 2.921914 14 C 2.776781 3.962502 4.391338 5.096220 2.517690 15 C 2.526422 2.963075 3.881319 3.995415 1.383248 16 H 4.099967 3.292366 4.070855 3.220886 1.087464 17 H 4.847652 4.070099 3.292319 3.220141 2.167951 18 H 4.485587 4.561840 3.093212 4.382187 3.385753 19 H 3.428115 4.647664 4.025973 5.508181 3.845763 20 H 2.334949 4.025656 4.647096 5.507914 3.388083 21 H 2.644212 3.094040 4.562679 4.383223 2.135517 22 H 3.756672 4.919046 5.425501 5.980110 3.002038 23 H 4.498064 5.425206 4.918761 5.979488 3.496333 11 12 13 14 15 11 C 0.000000 12 C 1.383296 0.000000 13 C 2.517616 1.514998 0.000000 14 C 2.922057 2.560078 1.558226 0.000000 15 C 2.402337 2.733071 2.560042 1.514962 0.000000 16 H 2.167935 3.378919 4.008733 3.491085 2.146231 17 H 1.087460 2.146298 3.491018 4.008875 3.378952 18 H 2.135534 1.088882 2.219460 3.542107 3.814700 19 H 3.388206 2.156676 1.098313 2.204545 3.325804 20 H 3.845590 3.325437 2.204569 1.098319 2.156637 21 H 3.385769 3.814658 3.542106 2.219458 1.088879 22 H 3.497048 3.280786 2.181284 1.098798 2.129365 23 H 3.001468 2.129336 1.098791 2.181300 3.280282 16 17 18 19 20 16 H 0.000000 17 H 2.491979 0.000000 18 H 4.270111 2.459057 0.000000 19 H 4.925091 4.291006 2.505904 0.000000 20 H 4.290891 4.924885 4.212535 2.344830 0.000000 21 H 2.458996 4.270115 4.890512 4.212933 2.505967 22 H 3.862414 4.538492 4.223794 2.897099 1.746810 23 H 4.537716 3.861830 2.587455 1.746836 2.897549 21 22 23 21 H 0.000000 22 H 2.587433 0.000000 23 H 4.223391 2.278672 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 -0.753223 -0.691023 -0.919466 2 6 0 -0.753099 0.691288 -0.919058 3 6 0 -2.507152 -0.000166 0.327040 4 1 0 -0.433118 1.342649 -1.720023 5 1 0 -3.547197 -0.000230 -0.033819 6 1 0 -0.432897 -1.342207 -1.720413 7 8 0 -1.826752 -1.149603 -0.165949 8 8 0 -1.827011 1.149478 -0.165653 9 1 0 -2.487879 -0.000365 1.423926 10 6 0 0.795589 -0.706171 1.472020 11 6 0 0.795177 0.705319 1.472407 12 6 0 1.091505 1.366467 0.294026 13 6 0 2.083172 0.779573 -0.689525 14 6 0 2.083362 -0.778652 -0.690190 15 6 0 1.092443 -1.366604 0.293427 16 1 0 0.348933 -1.246760 2.303187 17 1 0 0.348234 1.245219 2.303863 18 1 0 0.951706 2.445180 0.244039 19 1 0 1.896018 1.173267 -1.697627 20 1 0 1.895705 -1.171562 -1.698511 21 1 0 0.953013 -2.445332 0.242806 22 1 0 3.085709 -1.138855 -0.420166 23 1 0 3.085235 1.139816 -0.418535 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9294248 1.0021315 0.9342797 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 648.8482025585 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: "\\icnas2.cc.ic.ac.uk\hjk114\3rd Year Labs\ex 2\ex2-ENDO-B3LYP-noeigen.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000193 -0.002197 -0.000069 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=164757679. 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) = -500.490277000 A.U. after 12 cycles NFock= 12 Conv=0.56D-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 -0.000072808 0.000198541 -0.000074669 2 6 -0.000112335 -0.000196959 -0.000100372 3 6 -0.000012509 -0.000006673 0.000306364 4 1 0.000050652 0.000073073 0.000107976 5 1 0.000007759 -0.000000509 -0.000181034 6 1 0.000045825 -0.000072002 0.000101690 7 8 0.000040053 0.000161502 0.000186933 8 8 0.000069866 -0.000156529 0.000188902 9 1 -0.000162784 0.000000277 -0.000376743 10 6 0.000114913 -0.000063936 -0.000092013 11 6 0.000113120 0.000069242 -0.000105715 12 6 0.000062193 0.000019462 0.000099030 13 6 -0.000076310 -0.000078139 -0.000036769 14 6 -0.000062100 0.000081617 -0.000035445 15 6 0.000044872 -0.000026933 0.000082025 16 1 -0.000003910 -0.000016352 -0.000026104 17 1 -0.000006991 0.000015598 -0.000027136 18 1 -0.000005487 -0.000013456 -0.000036403 19 1 0.000024825 -0.000015000 0.000009196 20 1 0.000024798 0.000015385 0.000010139 21 1 0.000000237 0.000012070 -0.000032824 22 1 -0.000042690 0.000015291 0.000016234 23 1 -0.000041190 -0.000015571 0.000016740 ------------------------------------------------------------------- Cartesian Forces: Max 0.000376743 RMS 0.000099729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000371605 RMS 0.000069809 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 0.00022 0.00083 0.00190 0.00411 Eigenvalues --- 0.01344 0.01440 0.01498 0.01598 0.02301 Eigenvalues --- 0.02371 0.02529 0.02831 0.03216 0.03485 Eigenvalues --- 0.03606 0.04080 0.04362 0.04643 0.05189 Eigenvalues --- 0.05189 0.05474 0.07199 0.07205 0.07503 Eigenvalues --- 0.07549 0.07932 0.08524 0.09190 0.09505 Eigenvalues --- 0.09512 0.10051 0.10655 0.10969 0.11803 Eigenvalues --- 0.11869 0.12684 0.14569 0.18640 0.19002 Eigenvalues --- 0.23518 0.25511 0.25891 0.26095 0.28656 Eigenvalues --- 0.29780 0.29950 0.30414 0.31514 0.31907 Eigenvalues --- 0.32075 0.32721 0.33949 0.35269 0.35274 Eigenvalues --- 0.35973 0.36063 0.37482 0.38793 0.39111 Eigenvalues --- 0.41537 0.41725 0.43842 Eigenvectors required to have negative eigenvalues: R7 R4 D2 D4 D23 1 0.56190 0.56183 0.17437 -0.17434 0.15275 D11 R1 D45 D51 D59 1 -0.15271 -0.12458 -0.11761 0.11758 -0.11189 RFO step: Lambda0=2.230814245D-07 Lambda=-1.57112412D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03959887 RMS(Int)= 0.00177079 Iteration 2 RMS(Cart)= 0.00213582 RMS(Int)= 0.00050197 Iteration 3 RMS(Cart)= 0.00000122 RMS(Int)= 0.00050197 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00050197 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61219 -0.00010 0.00000 0.00001 -0.00002 2.61217 R2 2.04245 -0.00002 0.00000 0.00073 0.00073 2.04318 R3 2.62566 0.00006 0.00000 0.00104 0.00110 2.62677 R4 4.36441 0.00002 0.00000 -0.01106 -0.01109 4.35332 R5 2.04248 -0.00002 0.00000 0.00038 0.00038 2.04286 R6 2.62587 0.00004 0.00000 -0.00098 -0.00097 2.62489 R7 4.36277 0.00002 0.00000 0.00503 0.00499 4.36776 R8 2.08034 0.00006 0.00000 0.00403 0.00403 2.08437 R9 2.69058 -0.00012 0.00000 -0.00330 -0.00336 2.68722 R10 2.69047 -0.00011 0.00000 -0.00215 -0.00226 2.68821 R11 2.07313 -0.00037 0.00000 -0.00253 -0.00253 2.07060 R12 2.66733 0.00005 0.00000 -0.00020 -0.00036 2.66697 R13 2.61396 -0.00014 0.00000 0.00045 0.00037 2.61433 R14 2.05501 -0.00001 0.00000 -0.00037 -0.00037 2.05463 R15 2.61405 -0.00015 0.00000 -0.00046 -0.00053 2.61351 R16 2.05500 -0.00001 0.00000 -0.00031 -0.00031 2.05469 R17 2.86293 -0.00006 0.00000 -0.00046 -0.00035 2.86258 R18 2.05769 -0.00001 0.00000 0.00006 0.00006 2.05775 R19 2.94462 -0.00011 0.00000 -0.00089 -0.00059 2.94403 R20 2.07551 -0.00002 0.00000 0.00013 0.00013 2.07564 R21 2.07641 -0.00004 0.00000 -0.00011 -0.00011 2.07631 R22 2.86286 -0.00005 0.00000 0.00019 0.00030 2.86317 R23 2.07552 -0.00002 0.00000 0.00003 0.00003 2.07555 R24 2.07643 -0.00004 0.00000 -0.00024 -0.00024 2.07619 R25 2.05768 -0.00001 0.00000 0.00011 0.00011 2.05779 A1 2.21766 0.00008 0.00000 -0.00061 -0.00037 2.21729 A2 1.90705 -0.00006 0.00000 -0.00139 -0.00227 1.90479 A3 1.86742 0.00000 0.00000 0.00213 0.00214 1.86956 A4 2.01753 -0.00004 0.00000 0.00328 0.00376 2.02129 A5 1.54689 -0.00014 0.00000 0.00173 0.00162 1.54850 A6 1.80914 0.00018 0.00000 -0.00660 -0.00605 1.80309 A7 2.21737 0.00009 0.00000 0.00230 0.00253 2.21990 A8 1.90692 -0.00005 0.00000 -0.00005 -0.00098 1.90594 A9 1.86782 0.00000 0.00000 -0.00194 -0.00191 1.86592 A10 2.01738 -0.00004 0.00000 0.00486 0.00532 2.02270 A11 1.54740 -0.00014 0.00000 -0.00370 -0.00380 1.54360 A12 1.80922 0.00017 0.00000 -0.00707 -0.00654 1.80268 A13 1.91551 -0.00001 0.00000 0.00210 0.00274 1.91825 A14 1.91552 -0.00001 0.00000 0.00206 0.00270 1.91822 A15 1.92233 0.00000 0.00000 -0.00067 -0.00071 1.92163 A16 1.87945 -0.00010 0.00000 0.00053 -0.00219 1.87726 A17 1.91522 0.00006 0.00000 -0.00144 -0.00073 1.91449 A18 1.91533 0.00006 0.00000 -0.00255 -0.00184 1.91349 A19 1.86560 0.00010 0.00000 0.00179 -0.00160 1.86400 A20 1.86562 0.00011 0.00000 0.00159 -0.00194 1.86368 A21 2.06888 0.00000 0.00000 -0.00068 -0.00059 2.06829 A22 2.09068 0.00002 0.00000 0.00061 0.00055 2.09124 A23 2.09675 -0.00003 0.00000 0.00063 0.00059 2.09733 A24 2.06878 0.00001 0.00000 0.00036 0.00044 2.06922 A25 2.09071 0.00002 0.00000 0.00034 0.00028 2.09099 A26 2.09679 -0.00003 0.00000 0.00016 0.00012 2.09691 A27 1.70790 0.00006 0.00000 -0.00487 -0.00474 1.70315 A28 1.63942 -0.00007 0.00000 0.00041 0.00025 1.63967 A29 1.73455 0.00000 0.00000 0.00179 0.00182 1.73637 A30 2.10378 -0.00002 0.00000 0.00172 0.00167 2.10546 A31 2.07726 0.00002 0.00000 0.00015 0.00005 2.07731 A32 2.02418 0.00000 0.00000 -0.00068 -0.00053 2.02365 A33 1.96898 0.00002 0.00000 0.00000 -0.00005 1.96893 A34 1.92355 0.00002 0.00000 -0.00029 -0.00027 1.92328 A35 1.88581 -0.00003 0.00000 0.00039 0.00041 1.88621 A36 1.93701 -0.00001 0.00000 0.00008 0.00012 1.93713 A37 1.90482 0.00000 0.00000 0.00017 0.00016 1.90498 A38 1.83822 0.00001 0.00000 -0.00037 -0.00038 1.83785 A39 1.96897 0.00001 0.00000 0.00002 -0.00003 1.96895 A40 1.93704 -0.00001 0.00000 -0.00019 -0.00015 1.93688 A41 1.90479 0.00000 0.00000 0.00045 0.00044 1.90523 A42 1.92354 0.00002 0.00000 -0.00013 -0.00011 1.92342 A43 1.88588 -0.00002 0.00000 -0.00032 -0.00031 1.88557 A44 1.83817 0.00001 0.00000 0.00019 0.00018 1.83835 A45 1.70752 0.00006 0.00000 -0.00110 -0.00098 1.70654 A46 1.63906 -0.00007 0.00000 0.00395 0.00378 1.64285 A47 1.73457 0.00000 0.00000 0.00161 0.00164 1.73621 A48 2.10399 -0.00002 0.00000 -0.00033 -0.00037 2.10361 A49 2.07731 0.00002 0.00000 -0.00033 -0.00044 2.07687 A50 2.02422 0.00000 0.00000 -0.00115 -0.00101 2.02321 D1 0.00067 0.00000 0.00000 -0.00685 -0.00684 -0.00617 D2 2.56306 -0.00003 0.00000 0.00781 0.00761 2.57067 D3 -1.77187 0.00014 0.00000 -0.00137 -0.00135 -1.77321 D4 -2.56283 0.00003 0.00000 -0.01028 -0.01007 -2.57289 D5 -0.00044 0.00001 0.00000 0.00438 0.00439 0.00395 D6 1.94782 0.00018 0.00000 -0.00480 -0.00457 1.94325 D7 1.77232 -0.00015 0.00000 -0.00305 -0.00307 1.76926 D8 -1.94848 -0.00017 0.00000 0.01161 0.01139 -1.93708 D9 -0.00022 0.00000 0.00000 0.00243 0.00243 0.00222 D10 -0.00895 0.00006 0.00000 0.08296 0.08286 0.07391 D11 -2.64591 0.00005 0.00000 0.08118 0.08128 -2.56463 D12 1.97726 0.00013 0.00000 0.08157 0.08142 2.05867 D13 0.99291 -0.00003 0.00000 -0.00058 -0.00074 0.99217 D14 -1.12904 -0.00001 0.00000 -0.00086 -0.00096 -1.13001 D15 3.10948 0.00000 0.00000 -0.00081 -0.00104 3.10844 D16 -3.04681 0.00001 0.00000 -0.00013 -0.00007 -3.04687 D17 1.11442 0.00003 0.00000 -0.00041 -0.00029 1.11413 D18 -0.93024 0.00004 0.00000 -0.00037 -0.00037 -0.93061 D19 -1.02162 -0.00005 0.00000 0.00310 0.00367 -1.01795 D20 3.13961 -0.00002 0.00000 0.00282 0.00344 -3.14014 D21 1.09495 -0.00001 0.00000 0.00287 0.00337 1.09831 D22 0.00965 -0.00007 0.00000 -0.08988 -0.08977 -0.08012 D23 2.64558 -0.00005 0.00000 -0.07780 -0.07786 2.56772 D24 -1.97700 -0.00013 0.00000 -0.08419 -0.08402 -2.06102 D25 -0.99255 0.00003 0.00000 -0.00358 -0.00342 -0.99596 D26 1.12933 0.00001 0.00000 -0.00254 -0.00243 1.12690 D27 -3.10917 0.00000 0.00000 -0.00286 -0.00262 -3.11179 D28 3.04720 -0.00001 0.00000 -0.00424 -0.00430 3.04290 D29 -1.11410 -0.00003 0.00000 -0.00321 -0.00332 -1.11742 D30 0.93058 -0.00004 0.00000 -0.00352 -0.00351 0.92707 D31 1.02204 0.00005 0.00000 -0.00766 -0.00825 1.01380 D32 -3.13926 0.00003 0.00000 -0.00662 -0.00726 3.13666 D33 -1.09458 0.00002 0.00000 -0.00694 -0.00745 -1.10203 D34 2.09918 -0.00019 0.00000 -0.13298 -0.13336 1.96582 D35 0.01475 -0.00010 0.00000 -0.13697 -0.13688 -0.12213 D36 -2.06929 -0.00016 0.00000 -0.13339 -0.13296 -2.20225 D37 -2.09944 0.00019 0.00000 0.13556 0.13594 -1.96350 D38 -0.01501 0.00011 0.00000 0.13957 0.13948 0.12447 D39 2.06896 0.00016 0.00000 0.13670 0.13627 2.20523 D40 0.00014 0.00000 0.00000 -0.00134 -0.00134 -0.00120 D41 2.89506 -0.00002 0.00000 0.00255 0.00250 2.89756 D42 -2.89489 0.00002 0.00000 -0.00394 -0.00389 -2.89879 D43 0.00002 0.00000 0.00000 -0.00006 -0.00006 -0.00004 D44 -1.14721 0.00004 0.00000 -0.00239 -0.00225 -1.14946 D45 0.58545 0.00000 0.00000 0.00153 0.00154 0.58699 D46 -2.98573 0.00000 0.00000 -0.00352 -0.00346 -2.98919 D47 1.74695 0.00003 0.00000 0.00022 0.00031 1.74726 D48 -2.80357 -0.00002 0.00000 0.00414 0.00410 -2.79948 D49 -0.09158 -0.00001 0.00000 -0.00091 -0.00090 -0.09248 D50 1.14731 -0.00004 0.00000 0.00143 0.00129 1.14859 D51 -0.58596 0.00000 0.00000 0.00356 0.00355 -0.58242 D52 2.98602 0.00000 0.00000 0.00061 0.00055 2.98657 D53 -1.74672 -0.00003 0.00000 -0.00249 -0.00259 -1.74931 D54 2.80319 0.00002 0.00000 -0.00037 -0.00033 2.80286 D55 0.09199 0.00001 0.00000 -0.00332 -0.00333 0.08866 D56 -1.21635 -0.00003 0.00000 -0.00095 -0.00101 -1.21736 D57 0.95953 -0.00002 0.00000 -0.00107 -0.00110 0.95844 D58 2.95951 -0.00002 0.00000 -0.00144 -0.00146 2.95805 D59 0.55540 0.00000 0.00000 -0.00610 -0.00613 0.54928 D60 2.73128 0.00001 0.00000 -0.00621 -0.00621 2.72507 D61 -1.55192 0.00001 0.00000 -0.00658 -0.00657 -1.55849 D62 -3.00410 0.00001 0.00000 -0.00306 -0.00310 -3.00720 D63 -0.82822 0.00002 0.00000 -0.00318 -0.00318 -0.83140 D64 1.17176 0.00002 0.00000 -0.00355 -0.00355 1.16822 D65 -0.00059 0.00000 0.00000 0.00612 0.00612 0.00553 D66 2.16792 0.00003 0.00000 0.00582 0.00583 2.17375 D67 -2.09710 0.00002 0.00000 0.00620 0.00622 -2.09087 D68 -2.16910 -0.00003 0.00000 0.00644 0.00642 -2.16268 D69 -0.00059 0.00000 0.00000 0.00613 0.00613 0.00554 D70 2.01758 0.00000 0.00000 0.00652 0.00653 2.02411 D71 2.09584 -0.00002 0.00000 0.00673 0.00671 2.10255 D72 -2.01884 0.00000 0.00000 0.00643 0.00642 -2.01241 D73 -0.00066 0.00000 0.00000 0.00682 0.00682 0.00615 D74 1.21674 0.00002 0.00000 -0.00324 -0.00318 1.21356 D75 -0.55439 0.00000 0.00000 -0.00431 -0.00428 -0.55868 D76 3.00434 -0.00001 0.00000 0.00040 0.00044 3.00478 D77 -0.95916 0.00002 0.00000 -0.00290 -0.00287 -0.96203 D78 -2.73029 -0.00001 0.00000 -0.00398 -0.00398 -2.73427 D79 0.82844 -0.00002 0.00000 0.00074 0.00075 0.82919 D80 -2.95911 0.00001 0.00000 -0.00288 -0.00286 -2.96197 D81 1.55294 -0.00001 0.00000 -0.00396 -0.00396 1.54898 D82 -1.17151 -0.00002 0.00000 0.00076 0.00076 -1.17075 Item Value Threshold Converged? Maximum Force 0.000372 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.301744 0.001800 NO RMS Displacement 0.039484 0.001200 NO Predicted change in Energy=-9.057975D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.711039 -0.690732 -0.910087 2 6 0 -0.713890 0.691566 -0.909812 3 6 0 -2.554337 -0.002566 0.196961 4 1 0 -0.368673 1.345889 -1.698056 5 1 0 -3.526633 -0.002004 -0.323858 6 1 0 -0.367277 -1.341172 -1.702396 7 8 0 -1.802809 -1.148802 -0.181816 8 8 0 -1.803444 1.146034 -0.177867 9 1 0 -2.708253 -0.003920 1.281813 10 6 0 0.757246 -0.704961 1.524535 11 6 0 0.759336 0.706335 1.524944 12 6 0 1.096763 1.367312 0.357906 13 6 0 2.116675 0.778971 -0.595139 14 6 0 2.116839 -0.778940 -0.593247 15 6 0 1.091593 -1.365331 0.355758 16 1 0 0.284918 -1.245155 2.341385 17 1 0 0.288500 1.247237 2.342227 18 1 0 0.961038 2.446379 0.303788 19 1 0 1.958814 1.171161 -1.608900 20 1 0 1.964666 -1.173352 -1.606965 21 1 0 0.955043 -2.444311 0.301519 22 1 0 3.108693 -1.139084 -0.287310 23 1 0 3.110459 1.139821 -0.296143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382302 0.000000 3 C 2.257626 2.256992 0.000000 4 H 2.210416 1.081037 3.191637 0.000000 5 H 2.957293 2.955657 1.103001 3.698371 0.000000 6 H 1.081202 2.209152 3.191027 2.687065 3.698009 7 O 1.390025 2.258912 1.422013 3.252571 2.075305 8 O 2.259028 1.389033 1.422540 2.099877 2.075737 9 H 3.043846 3.043749 1.095717 4.021845 1.802200 10 C 2.843140 3.168686 3.636261 3.982307 4.718297 11 C 3.169096 2.845812 3.639575 3.474069 4.721159 12 C 3.018525 2.311321 3.902947 2.524864 4.869868 13 C 3.202372 2.849343 4.801726 2.777549 5.703547 14 C 2.846939 3.205562 4.800737 3.451561 5.703068 15 C 2.303677 3.015338 3.895530 3.701519 4.862978 16 H 3.445487 3.913922 3.768813 4.843322 4.814236 17 H 3.915654 3.448089 3.774374 4.094569 4.819113 18 H 3.756434 2.712485 4.285628 2.643215 5.150506 19 H 3.329129 2.803940 5.000730 2.335738 5.754805 20 H 2.806769 3.337454 5.004625 3.435017 5.759582 21 H 2.705338 3.753184 4.276541 4.485102 5.142119 22 H 3.896052 4.283798 5.796214 4.500819 6.732150 23 H 4.281553 3.899124 5.799838 3.756619 6.734651 6 7 8 9 10 6 H 0.000000 7 O 2.099982 0.000000 8 O 3.251609 2.294840 0.000000 9 H 4.021681 2.067073 2.066819 0.000000 10 C 3.475975 3.108458 3.589079 3.544018 0.000000 11 C 3.984628 3.594322 3.108173 3.547922 1.411297 12 C 3.704611 3.876809 2.957569 4.148738 2.402208 13 C 3.448339 4.387426 3.959316 5.236010 2.922860 14 C 2.777976 3.958500 4.387104 5.234312 2.517730 15 C 2.522872 2.951853 3.869490 4.141238 1.383444 16 H 4.097163 3.276344 4.052859 3.409169 1.087266 17 H 4.846533 4.060218 3.276789 3.416197 2.167815 18 H 4.487175 4.560701 3.092774 4.519314 3.385660 19 H 3.425092 4.644201 4.025303 5.614138 3.844738 20 H 2.339920 4.028091 4.649787 5.616830 3.388737 21 H 2.642181 3.085078 4.552982 4.509571 2.135470 22 H 3.758414 4.912645 5.418748 6.130873 3.000091 23 H 4.497502 5.421354 4.915330 6.136408 3.500814 11 12 13 14 15 11 C 0.000000 12 C 1.383013 0.000000 13 C 2.518411 1.514814 0.000000 14 C 2.921573 2.559618 1.557911 0.000000 15 C 2.401914 2.732648 2.559888 1.515122 0.000000 16 H 2.167939 3.379091 4.009437 3.490753 2.146598 17 H 1.087297 2.145982 3.491363 4.008145 3.378836 18 H 2.135336 1.088915 2.218967 3.541642 3.814299 19 H 3.387593 2.156370 1.098383 2.204408 3.323514 20 H 3.846413 3.327002 2.204192 1.098336 2.156708 21 H 3.385504 3.814673 3.541600 2.218972 1.088938 22 H 3.494183 3.278137 2.181236 1.098670 2.129182 23 H 3.005337 2.129438 1.098735 2.181100 3.282771 16 17 18 19 20 16 H 0.000000 17 H 2.492394 0.000000 18 H 4.270405 2.458757 0.000000 19 H 4.923947 4.290355 2.506015 0.000000 20 H 4.291406 4.925942 4.214344 2.344522 0.000000 21 H 2.459288 4.270398 4.890694 4.210569 2.505391 22 H 3.859402 4.534587 4.221061 2.899320 1.746843 23 H 4.541844 3.864711 2.585927 1.746597 2.895146 21 22 23 21 H 0.000000 22 H 2.586222 0.000000 23 H 4.224810 2.278923 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 -0.755437 -0.692235 -0.901681 2 6 0 -0.756646 0.690062 -0.905158 3 6 0 -2.552255 0.001346 0.276142 4 1 0 -0.442403 1.341772 -1.708380 5 1 0 -3.544568 0.001732 -0.205446 6 1 0 -0.444350 -1.345291 -1.705261 7 8 0 -1.817801 -1.146894 -0.129128 8 8 0 -1.815572 1.147943 -0.131573 9 1 0 -2.662738 0.003170 1.366273 10 6 0 0.808860 -0.701670 1.472414 11 6 0 0.812628 0.709617 1.468794 12 6 0 1.103972 1.366950 0.287373 13 6 0 2.084327 0.774680 -0.703979 14 6 0 2.082729 -0.783219 -0.697740 15 6 0 1.095499 -1.365679 0.293072 16 1 0 0.368884 -1.239009 2.308976 17 1 0 0.375435 1.253369 2.302707 18 1 0 0.967467 2.446039 0.235700 19 1 0 1.886580 1.164288 -1.711723 20 1 0 1.889740 -1.180217 -1.703468 21 1 0 0.955620 -2.444626 0.247345 22 1 0 3.085581 -1.143800 -0.430637 23 1 0 3.089680 1.135068 -0.445905 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9400005 0.9974938 0.9283939 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 648.5645458704 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: "\\icnas2.cc.ic.ac.uk\hjk114\3rd Year Labs\ex 2\ex2-ENDO-B3LYP-noeigen.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001401 -0.000521 0.000541 Ang= 0.18 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=164757679. 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) = -500.490424082 A.U. after 12 cycles NFock= 12 Conv=0.56D-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 -0.000076064 -0.000048944 -0.000689243 2 6 0.000324657 0.000038094 -0.000496716 3 6 -0.000053136 0.000075271 0.000170622 4 1 0.000168700 -0.000024651 0.000053321 5 1 0.000222960 0.000012352 -0.000315146 6 1 0.000221405 0.000008924 0.000111302 7 8 -0.000034848 -0.000501354 0.000796388 8 8 -0.000333450 0.000440159 0.000783986 9 1 0.000089338 -0.000010831 -0.000219018 10 6 0.000094296 -0.000209156 -0.000205032 11 6 0.000121146 0.000164983 -0.000069083 12 6 -0.000055486 0.000080406 0.000065664 13 6 -0.000145863 -0.000083838 -0.000062778 14 6 -0.000268405 0.000061697 -0.000071661 15 6 0.000093597 -0.000020673 0.000218146 16 1 -0.000145160 0.000006552 -0.000065121 17 1 -0.000123642 -0.000002074 -0.000058927 18 1 -0.000007737 -0.000006230 0.000004992 19 1 -0.000008914 -0.000022756 0.000009010 20 1 -0.000007286 0.000020563 0.000002576 21 1 -0.000064264 0.000019150 -0.000030410 22 1 0.000000752 -0.000022553 0.000035360 23 1 -0.000012596 0.000024908 0.000031769 ------------------------------------------------------------------- Cartesian Forces: Max 0.000796388 RMS 0.000220638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000527201 RMS 0.000108491 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 -0.00011 0.00025 0.00191 0.00411 Eigenvalues --- 0.01344 0.01440 0.01498 0.01599 0.02301 Eigenvalues --- 0.02370 0.02529 0.02831 0.03217 0.03484 Eigenvalues --- 0.03606 0.04080 0.04362 0.04643 0.05188 Eigenvalues --- 0.05189 0.05473 0.07199 0.07205 0.07503 Eigenvalues --- 0.07548 0.07929 0.08524 0.09189 0.09483 Eigenvalues --- 0.09506 0.10037 0.10655 0.10964 0.11804 Eigenvalues --- 0.11872 0.12667 0.14567 0.18628 0.18992 Eigenvalues --- 0.23390 0.25508 0.25891 0.25956 0.28655 Eigenvalues --- 0.29607 0.29901 0.30413 0.31513 0.31907 Eigenvalues --- 0.32031 0.32719 0.33947 0.35269 0.35274 Eigenvalues --- 0.35973 0.36063 0.37398 0.38792 0.39098 Eigenvalues --- 0.41534 0.41664 0.43840 Eigenvectors required to have negative eigenvalues: R4 R7 D4 D2 D11 1 0.56185 0.56167 -0.17482 0.17467 -0.15247 D23 R1 D51 D45 D59 1 0.15223 -0.12434 0.11768 -0.11761 -0.11200 RFO step: Lambda0=4.881381323D-09 Lambda=-4.77904444D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06043448 RMS(Int)= 0.02715529 Iteration 2 RMS(Cart)= 0.03650599 RMS(Int)= 0.00373773 Iteration 3 RMS(Cart)= 0.00187455 RMS(Int)= 0.00333380 Iteration 4 RMS(Cart)= 0.00000126 RMS(Int)= 0.00333380 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00333380 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61217 0.00021 0.00000 0.00163 0.00122 2.61340 R2 2.04318 -0.00002 0.00000 -0.00002 -0.00002 2.04315 R3 2.62677 0.00036 0.00000 -0.00061 -0.00089 2.62588 R4 4.35332 -0.00028 0.00000 0.03538 0.03497 4.38829 R5 2.04286 0.00000 0.00000 0.00240 0.00240 2.04526 R6 2.62489 0.00053 0.00000 0.01409 0.01485 2.63974 R7 4.36776 -0.00028 0.00000 -0.07372 -0.07398 4.29378 R8 2.08437 -0.00005 0.00000 0.00875 0.00875 2.09312 R9 2.68722 0.00012 0.00000 -0.00036 -0.00138 2.68584 R10 2.68821 0.00002 0.00000 -0.00882 -0.00901 2.67920 R11 2.07060 -0.00023 0.00000 -0.00675 -0.00675 2.06385 R12 2.66697 0.00019 0.00000 -0.00034 -0.00113 2.66583 R13 2.61433 -0.00020 0.00000 -0.00446 -0.00483 2.60950 R14 2.05463 0.00001 0.00000 -0.00053 -0.00053 2.05410 R15 2.61351 -0.00011 0.00000 0.00220 0.00181 2.61533 R16 2.05469 0.00001 0.00000 -0.00103 -0.00103 2.05366 R17 2.86258 -0.00007 0.00000 0.00146 0.00223 2.86482 R18 2.05775 -0.00001 0.00000 0.00033 0.00033 2.05808 R19 2.94403 0.00002 0.00000 -0.00045 0.00148 2.94551 R20 2.07564 -0.00001 0.00000 -0.00005 -0.00005 2.07560 R21 2.07631 0.00001 0.00000 -0.00041 -0.00041 2.07590 R22 2.86317 -0.00012 0.00000 -0.00298 -0.00225 2.86092 R23 2.07555 -0.00001 0.00000 0.00038 0.00038 2.07593 R24 2.07619 0.00002 0.00000 0.00064 0.00064 2.07683 R25 2.05779 -0.00001 0.00000 -0.00009 -0.00009 2.05771 A1 2.21729 0.00000 0.00000 0.01381 0.01450 2.23179 A2 1.90479 0.00008 0.00000 0.00008 -0.00668 1.89811 A3 1.86956 0.00000 0.00000 -0.01314 -0.01281 1.85675 A4 2.02129 0.00005 0.00000 0.02259 0.02509 2.04638 A5 1.54850 -0.00003 0.00000 -0.02044 -0.02060 1.52790 A6 1.80309 -0.00022 0.00000 -0.03150 -0.02790 1.77519 A7 2.21990 -0.00002 0.00000 -0.00637 -0.00534 2.21456 A8 1.90594 0.00003 0.00000 -0.00987 -0.01547 1.89047 A9 1.86592 0.00002 0.00000 0.01503 0.01507 1.88098 A10 2.02270 0.00006 0.00000 0.01162 0.01467 2.03737 A11 1.54360 -0.00001 0.00000 0.01638 0.01597 1.55956 A12 1.80268 -0.00016 0.00000 -0.02521 -0.02112 1.78155 A13 1.91825 -0.00017 0.00000 0.00499 0.00896 1.92721 A14 1.91822 -0.00018 0.00000 0.00515 0.00905 1.92727 A15 1.92163 0.00023 0.00000 0.00750 0.00722 1.92885 A16 1.87726 0.00041 0.00000 -0.00691 -0.02536 1.85189 A17 1.91449 -0.00014 0.00000 -0.00964 -0.00451 1.90998 A18 1.91349 -0.00014 0.00000 -0.00147 0.00364 1.91713 A19 1.86400 -0.00026 0.00000 -0.01882 -0.04220 1.82180 A20 1.86368 -0.00028 0.00000 -0.01615 -0.03740 1.82628 A21 2.06829 0.00003 0.00000 0.00332 0.00388 2.07217 A22 2.09124 0.00000 0.00000 -0.00142 -0.00178 2.08945 A23 2.09733 -0.00004 0.00000 -0.00139 -0.00165 2.09568 A24 2.06922 0.00000 0.00000 -0.00350 -0.00300 2.06622 A25 2.09099 0.00002 0.00000 0.00042 0.00008 2.09107 A26 2.09691 -0.00003 0.00000 0.00120 0.00095 2.09786 A27 1.70315 -0.00004 0.00000 0.00182 0.00255 1.70570 A28 1.63967 -0.00005 0.00000 0.01590 0.01488 1.65455 A29 1.73637 0.00001 0.00000 0.00128 0.00150 1.73787 A30 2.10546 -0.00002 0.00000 -0.00285 -0.00330 2.10216 A31 2.07731 0.00001 0.00000 -0.00263 -0.00324 2.07407 A32 2.02365 0.00004 0.00000 -0.00232 -0.00143 2.02221 A33 1.96893 0.00002 0.00000 -0.00027 -0.00058 1.96835 A34 1.92328 0.00000 0.00000 -0.00110 -0.00100 1.92228 A35 1.88621 -0.00003 0.00000 -0.00090 -0.00082 1.88540 A36 1.93713 0.00000 0.00000 -0.00101 -0.00078 1.93635 A37 1.90498 0.00000 0.00000 0.00182 0.00177 1.90675 A38 1.83785 0.00001 0.00000 0.00164 0.00159 1.83944 A39 1.96895 0.00005 0.00000 0.00005 -0.00033 1.96862 A40 1.93688 -0.00001 0.00000 0.00066 0.00091 1.93779 A41 1.90523 -0.00001 0.00000 -0.00037 -0.00040 1.90483 A42 1.92342 0.00000 0.00000 -0.00095 -0.00084 1.92258 A43 1.88557 -0.00005 0.00000 0.00218 0.00231 1.88788 A44 1.83835 0.00002 0.00000 -0.00164 -0.00169 1.83666 A45 1.70654 -0.00003 0.00000 -0.02293 -0.02219 1.68435 A46 1.64285 -0.00005 0.00000 -0.00458 -0.00562 1.63723 A47 1.73621 -0.00002 0.00000 -0.00006 0.00022 1.73643 A48 2.10361 0.00000 0.00000 0.00881 0.00829 2.11190 A49 2.07687 0.00001 0.00000 0.00125 0.00047 2.07734 A50 2.02321 0.00003 0.00000 0.00186 0.00275 2.02596 D1 -0.00617 0.00004 0.00000 0.05082 0.05074 0.04457 D2 2.57067 0.00021 0.00000 0.04559 0.04346 2.61413 D3 -1.77321 0.00004 0.00000 0.01932 0.01923 -1.75398 D4 -2.57289 -0.00022 0.00000 -0.02383 -0.02207 -2.59496 D5 0.00395 -0.00005 0.00000 -0.02907 -0.02935 -0.02540 D6 1.94325 -0.00021 0.00000 -0.05534 -0.05357 1.88968 D7 1.76926 0.00000 0.00000 0.01901 0.01900 1.78826 D8 -1.93708 0.00017 0.00000 0.01378 0.01173 -1.92536 D9 0.00222 0.00001 0.00000 -0.01250 -0.01250 -0.01029 D10 0.07391 0.00011 0.00000 0.24131 0.23805 0.31197 D11 -2.56463 -0.00009 0.00000 0.17818 0.17650 -2.38813 D12 2.05867 0.00003 0.00000 0.21121 0.20806 2.26673 D13 0.99217 0.00000 0.00000 0.01531 0.01424 1.00641 D14 -1.13001 0.00001 0.00000 0.01110 0.01037 -1.11963 D15 3.10844 -0.00001 0.00000 0.01023 0.00877 3.11722 D16 -3.04687 -0.00001 0.00000 0.01953 0.01969 -3.02718 D17 1.11413 0.00000 0.00000 0.01532 0.01583 1.12996 D18 -0.93061 -0.00002 0.00000 0.01444 0.01423 -0.91638 D19 -1.01795 0.00001 0.00000 0.03478 0.03858 -0.97937 D20 -3.14014 0.00003 0.00000 0.03057 0.03472 -3.10542 D21 1.09831 0.00001 0.00000 0.02969 0.03312 1.13143 D22 -0.08012 -0.00003 0.00000 -0.19556 -0.19286 -0.27298 D23 2.56772 0.00008 0.00000 -0.20564 -0.20524 2.36248 D24 -2.06102 0.00001 0.00000 -0.19642 -0.19387 -2.25488 D25 -0.99596 0.00001 0.00000 0.00618 0.00729 -0.98867 D26 1.12690 -0.00003 0.00000 0.00672 0.00741 1.13431 D27 -3.11179 0.00000 0.00000 0.00810 0.00958 -3.10221 D28 3.04290 0.00003 0.00000 0.00383 0.00347 3.04637 D29 -1.11742 -0.00001 0.00000 0.00437 0.00359 -1.11384 D30 0.92707 0.00003 0.00000 0.00575 0.00576 0.93283 D31 1.01380 -0.00002 0.00000 -0.01008 -0.01355 1.00025 D32 3.13666 -0.00006 0.00000 -0.00953 -0.01344 3.12323 D33 -1.10203 -0.00002 0.00000 -0.00816 -0.01126 -1.11329 D34 1.96582 -0.00023 0.00000 -0.35412 -0.35648 1.60933 D35 -0.12213 -0.00016 0.00000 -0.35905 -0.35727 -0.47941 D36 -2.20225 -0.00015 0.00000 -0.34781 -0.34467 -2.54692 D37 -1.96350 0.00020 0.00000 0.33701 0.33947 -1.62403 D38 0.12447 0.00013 0.00000 0.34185 0.34020 0.46467 D39 2.20523 0.00012 0.00000 0.32539 0.32222 2.52745 D40 -0.00120 0.00001 0.00000 0.01183 0.01182 0.01062 D41 2.89756 -0.00004 0.00000 0.00339 0.00309 2.90064 D42 -2.89879 0.00006 0.00000 0.00969 0.01000 -2.88879 D43 -0.00004 0.00000 0.00000 0.00126 0.00127 0.00124 D44 -1.14946 -0.00002 0.00000 -0.00396 -0.00292 -1.15238 D45 0.58699 -0.00010 0.00000 -0.02153 -0.02156 0.56543 D46 -2.98919 0.00002 0.00000 0.00979 0.01018 -2.97901 D47 1.74726 -0.00006 0.00000 -0.00182 -0.00111 1.74614 D48 -2.79948 -0.00014 0.00000 -0.01939 -0.01976 -2.81924 D49 -0.09248 -0.00002 0.00000 0.01193 0.01199 -0.08049 D50 1.14859 -0.00001 0.00000 0.00772 0.00682 1.15541 D51 -0.58242 0.00008 0.00000 -0.01159 -0.01161 -0.59403 D52 2.98657 -0.00001 0.00000 0.00958 0.00920 2.99576 D53 -1.74931 0.00004 0.00000 0.01630 0.01571 -1.73360 D54 2.80286 0.00013 0.00000 -0.00301 -0.00272 2.80014 D55 0.08866 0.00004 0.00000 0.01815 0.01809 0.10675 D56 -1.21736 0.00001 0.00000 0.01133 0.01103 -1.20633 D57 0.95844 0.00002 0.00000 0.00896 0.00882 0.96725 D58 2.95805 0.00001 0.00000 0.00983 0.00973 2.96779 D59 0.54928 -0.00008 0.00000 0.02275 0.02257 0.57184 D60 2.72507 -0.00007 0.00000 0.02039 0.02036 2.74543 D61 -1.55849 -0.00007 0.00000 0.02126 0.02127 -1.53722 D62 -3.00720 0.00001 0.00000 0.00214 0.00194 -3.00526 D63 -0.83140 0.00002 0.00000 -0.00023 -0.00027 -0.83167 D64 1.16822 0.00001 0.00000 0.00064 0.00064 1.16886 D65 0.00553 -0.00001 0.00000 -0.03092 -0.03089 -0.02536 D66 2.17375 0.00002 0.00000 -0.03162 -0.03154 2.14220 D67 -2.09087 0.00003 0.00000 -0.03345 -0.03332 -2.12419 D68 -2.16268 -0.00002 0.00000 -0.02849 -0.02854 -2.19122 D69 0.00554 0.00000 0.00000 -0.02919 -0.02920 -0.02366 D70 2.02411 0.00001 0.00000 -0.03102 -0.03097 1.99314 D71 2.10255 -0.00004 0.00000 -0.03098 -0.03108 2.07148 D72 -2.01241 -0.00001 0.00000 -0.03168 -0.03173 -2.04414 D73 0.00615 0.00000 0.00000 -0.03351 -0.03351 -0.02735 D74 1.21356 0.00002 0.00000 0.00398 0.00421 1.21777 D75 -0.55868 0.00009 0.00000 0.03208 0.03232 -0.52636 D76 3.00478 -0.00002 0.00000 0.00190 0.00206 3.00684 D77 -0.96203 0.00000 0.00000 0.00380 0.00390 -0.95813 D78 -2.73427 0.00007 0.00000 0.03190 0.03201 -2.70226 D79 0.82919 -0.00004 0.00000 0.00171 0.00175 0.83094 D80 -2.96197 0.00000 0.00000 0.00503 0.00508 -2.95689 D81 1.54898 0.00007 0.00000 0.03314 0.03319 1.58217 D82 -1.17075 -0.00004 0.00000 0.00295 0.00293 -1.16782 Item Value Threshold Converged? Maximum Force 0.000527 0.000450 NO RMS Force 0.000108 0.000300 YES Maximum Displacement 0.638916 0.001800 NO RMS Displacement 0.093681 0.001200 NO Predicted change in Energy=-4.761925D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.733250 -0.690680 -0.828621 2 6 0 -0.715720 0.692155 -0.825806 3 6 0 -2.606359 0.011646 0.135840 4 1 0 -0.410728 1.339603 -1.637703 5 1 0 -3.399447 0.006922 -0.637357 6 1 0 -0.413664 -1.356924 -1.617897 7 8 0 -1.766697 -1.126031 -0.008059 8 8 0 -1.766704 1.142863 -0.023558 9 1 0 -3.046353 0.014440 1.135427 10 6 0 0.823628 -0.710329 1.538196 11 6 0 0.812944 0.700329 1.537908 12 6 0 1.105557 1.360270 0.357132 13 6 0 2.110345 0.780003 -0.618538 14 6 0 2.113250 -0.778673 -0.626219 15 6 0 1.137081 -1.371912 0.367336 16 1 0 0.375351 -1.252401 2.366891 17 1 0 0.358034 1.237311 2.366000 18 1 0 0.966216 2.439382 0.310064 19 1 0 1.931318 1.177272 -1.626763 20 1 0 1.911921 -1.168261 -1.633426 21 1 0 0.999180 -2.450864 0.317022 22 1 0 3.120512 -1.138361 -0.373494 23 1 0 3.107811 1.142616 -0.335136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382949 0.000000 3 C 2.220806 2.227638 0.000000 4 H 2.209227 1.082306 3.119250 0.000000 5 H 2.762577 2.776229 1.107630 3.421867 0.000000 6 H 1.081190 2.217515 3.123537 2.696601 3.425847 7 O 1.389556 2.253678 1.421284 3.251729 2.084579 8 O 2.253450 1.396892 1.417773 2.117272 2.081577 9 H 3.115305 3.120510 1.092143 4.048805 1.807621 10 C 2.833033 3.150406 3.775270 3.976454 4.804356 11 C 3.150569 2.814964 3.759217 3.462737 4.791329 12 C 2.998936 2.272173 3.955512 2.505776 4.807870 13 C 3.208283 2.835017 4.838053 2.776267 5.563795 14 C 2.855043 3.194720 4.845621 3.446832 5.568402 15 C 2.322182 3.019409 3.997645 3.710553 4.846718 16 H 3.428677 3.894233 3.932684 4.834582 4.986031 17 H 3.887628 3.411417 3.906853 4.078124 4.965146 18 H 3.739262 2.678043 4.322910 2.626649 5.086599 19 H 3.350553 2.807790 5.005594 2.347691 5.546684 20 H 2.805838 3.319322 4.993730 3.418201 5.530266 21 H 2.722509 3.758391 4.369976 4.491817 5.128300 22 H 3.906283 4.274583 5.863360 4.495352 6.625041 23 H 4.284653 3.881116 5.844026 3.757073 6.612529 6 7 8 9 10 6 H 0.000000 7 O 2.115558 0.000000 8 O 3.259075 2.268948 0.000000 9 H 4.048763 2.060523 2.062544 0.000000 10 C 3.451072 3.045242 3.547283 3.957811 0.000000 11 C 3.961813 3.518544 3.047720 3.940382 1.410698 12 C 3.686721 3.816399 2.905525 4.433436 2.400369 13 C 3.454823 4.363154 3.939186 5.500365 2.920314 14 C 2.775445 3.944207 4.371446 5.509440 2.520414 15 C 2.519163 2.938249 3.861199 4.473596 1.380890 16 H 4.063497 3.200739 4.004990 3.850903 1.086983 17 H 4.816327 3.966866 3.198973 3.820939 2.166872 18 H 4.475829 4.503576 3.043209 4.760492 3.383684 19 H 3.452705 4.647658 4.030734 5.810257 3.847983 20 H 2.333278 4.021920 4.633061 5.800846 3.384268 21 H 2.633769 3.083980 4.547635 4.807686 2.133435 22 H 3.753227 4.900868 5.404750 6.452598 3.018848 23 H 4.504882 5.386517 4.884463 6.427213 3.487157 11 12 13 14 15 11 C 0.000000 12 C 1.383971 0.000000 13 C 2.517908 1.515996 0.000000 14 C 2.926036 2.560761 1.558697 0.000000 15 C 2.401975 2.732382 2.559283 1.513932 0.000000 16 H 2.166070 3.376149 4.006702 3.493340 2.143067 17 H 1.086752 2.146965 3.491016 4.012275 3.377812 18 H 2.134338 1.089089 2.219206 3.542343 3.815552 19 H 3.390188 2.156666 1.098358 2.204520 3.332504 20 H 3.841450 3.317531 2.205697 1.098534 2.155203 21 H 3.384562 3.812829 3.542380 2.219702 1.088892 22 H 3.515552 3.291962 2.181881 1.099011 2.130111 23 H 2.995050 2.129701 1.098518 2.182941 3.271099 16 17 18 19 20 16 H 0.000000 17 H 2.489772 0.000000 18 H 4.267192 2.457994 0.000000 19 H 4.926827 4.291967 2.505123 0.000000 20 H 4.286102 4.919019 4.205544 2.345622 0.000000 21 H 2.455085 4.267553 4.890362 4.220255 2.506475 22 H 3.880544 4.558501 4.231843 2.889122 1.746143 23 H 4.528067 3.855693 2.585404 1.747465 2.907896 21 22 23 21 H 0.000000 22 H 2.588344 0.000000 23 H 4.217194 2.281335 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 -0.766967 -0.683736 -0.877867 2 6 0 -0.758673 0.698994 -0.854662 3 6 0 -2.622398 -0.009076 0.139085 4 1 0 -0.476532 1.360585 -1.663414 5 1 0 -3.432769 -0.007897 -0.615993 6 1 0 -0.460893 -1.335892 -1.684082 7 8 0 -1.778588 -1.138530 -0.040818 8 8 0 -1.794197 1.130287 -0.022207 9 1 0 -3.039617 -0.024258 1.148281 10 6 0 0.843288 -0.727597 1.452634 11 6 0 0.823118 0.682798 1.473792 12 6 0 1.084433 1.362280 0.296764 13 6 0 2.070712 0.803699 -0.709955 14 6 0 2.083918 -0.754630 -0.741128 15 6 0 1.134545 -1.369460 0.265183 16 1 0 0.417575 -1.285089 2.282997 17 1 0 0.383507 1.204177 2.319922 18 1 0 0.936810 2.440963 0.269080 19 1 0 1.866198 1.214649 -1.707795 20 1 0 1.862422 -1.130604 -1.749275 21 1 0 1.002793 -2.448491 0.201783 22 1 0 3.099049 -1.110918 -0.516643 23 1 0 3.071888 1.169090 -0.443726 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9677345 0.9966951 0.9246082 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 649.5324412880 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: "\\icnas2.cc.ic.ac.uk\hjk114\3rd Year Labs\ex 2\ex2-ENDO-B3LYP-noeigen.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999956 -0.008661 -0.000712 -0.003454 Ang= -1.07 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=164757679. 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) = -500.490082184 A.U. after 12 cycles NFock= 12 Conv=0.96D-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 0.004123088 -0.001397323 -0.000060404 2 6 0.000304964 0.001509888 -0.001089337 3 6 0.001503285 -0.000657794 0.002683196 4 1 0.000178886 0.000091810 0.000134192 5 1 0.002028071 -0.000213891 0.000154527 6 1 -0.000188861 0.000071156 -0.000254929 7 8 -0.005574006 -0.001411650 -0.001268040 8 8 -0.002628045 0.001831091 -0.001077392 9 1 0.000638483 0.000277468 0.000531516 10 6 0.000303001 0.000052155 0.000897073 11 6 0.000082514 0.000258886 -0.000231353 12 6 0.000417260 0.000020002 0.000299896 13 6 -0.000613985 -0.000333020 -0.000028266 14 6 0.000272814 0.000464591 -0.000005029 15 6 -0.000553588 -0.000430544 -0.000784517 16 1 -0.000060993 0.000000844 -0.000022269 17 1 -0.000197482 -0.000021983 -0.000053628 18 1 -0.000104673 -0.000060471 -0.000185068 19 1 0.000005316 -0.000105825 0.000058374 20 1 -0.000064008 0.000116841 0.000101727 21 1 0.000318778 -0.000036513 0.000045312 22 1 -0.000144670 -0.000000812 0.000048568 23 1 -0.000046147 -0.000024905 0.000105852 ------------------------------------------------------------------- Cartesian Forces: Max 0.005574006 RMS 0.001123335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002899064 RMS 0.000510809 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 0.00025 0.00176 0.00264 0.00416 Eigenvalues --- 0.01344 0.01441 0.01498 0.01599 0.02301 Eigenvalues --- 0.02369 0.02528 0.02831 0.03217 0.03486 Eigenvalues --- 0.03606 0.04080 0.04362 0.04640 0.05188 Eigenvalues --- 0.05188 0.05472 0.07198 0.07204 0.07503 Eigenvalues --- 0.07548 0.07930 0.08523 0.09185 0.09372 Eigenvalues --- 0.09511 0.09996 0.10655 0.10955 0.11802 Eigenvalues --- 0.11869 0.12557 0.14558 0.18553 0.18962 Eigenvalues --- 0.22737 0.25277 0.25517 0.25887 0.28465 Eigenvalues --- 0.28655 0.29879 0.30408 0.31509 0.31805 Eigenvalues --- 0.31909 0.32729 0.33950 0.35264 0.35271 Eigenvalues --- 0.35972 0.36063 0.36957 0.38790 0.39044 Eigenvalues --- 0.41450 0.41522 0.43837 Eigenvectors required to have negative eigenvalues: R7 R4 D2 D4 D23 1 -0.56328 -0.56047 -0.17534 0.17441 -0.15620 D11 R1 D45 D51 D59 1 0.15401 0.12359 0.11774 -0.11773 0.11207 RFO step: Lambda0=8.053540782D-06 Lambda=-1.34179116D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05138731 RMS(Int)= 0.00315655 Iteration 2 RMS(Cart)= 0.00384334 RMS(Int)= 0.00103188 Iteration 3 RMS(Cart)= 0.00000493 RMS(Int)= 0.00103188 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00103188 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61340 0.00184 0.00000 0.00124 0.00111 2.61451 R2 2.04315 0.00009 0.00000 0.00021 0.00021 2.04337 R3 2.62588 0.00290 0.00000 0.00829 0.00812 2.63400 R4 4.38829 -0.00021 0.00000 -0.03081 -0.03094 4.35734 R5 2.04526 0.00000 0.00000 -0.00169 -0.00169 2.04358 R6 2.63974 0.00125 0.00000 -0.00674 -0.00643 2.63331 R7 4.29378 -0.00025 0.00000 0.05354 0.05348 4.34726 R8 2.09312 -0.00156 0.00000 -0.00686 -0.00686 2.08626 R9 2.68584 -0.00092 0.00000 -0.00135 -0.00170 2.68414 R10 2.67920 0.00003 0.00000 0.00653 0.00655 2.68576 R11 2.06385 0.00023 0.00000 0.00324 0.00324 2.06709 R12 2.66583 0.00045 0.00000 0.00226 0.00198 2.66781 R13 2.60950 0.00079 0.00000 0.00372 0.00360 2.61311 R14 2.05410 0.00001 0.00000 0.00021 0.00021 2.05431 R15 2.61533 0.00002 0.00000 -0.00217 -0.00232 2.61301 R16 2.05366 0.00003 0.00000 0.00065 0.00065 2.05431 R17 2.86482 -0.00031 0.00000 -0.00296 -0.00270 2.86212 R18 2.05808 -0.00004 0.00000 -0.00039 -0.00039 2.05769 R19 2.94551 -0.00020 0.00000 -0.00291 -0.00229 2.94322 R20 2.07560 -0.00009 0.00000 -0.00025 -0.00025 2.07534 R21 2.07590 -0.00002 0.00000 0.00044 0.00044 2.07634 R22 2.86092 -0.00001 0.00000 0.00098 0.00120 2.86212 R23 2.07593 -0.00012 0.00000 -0.00034 -0.00034 2.07559 R24 2.07683 -0.00012 0.00000 -0.00058 -0.00058 2.07625 R25 2.05771 -0.00001 0.00000 0.00004 0.00004 2.05775 A1 2.23179 -0.00023 0.00000 -0.01007 -0.00997 2.22182 A2 1.89811 -0.00030 0.00000 0.00550 0.00329 1.90140 A3 1.85675 -0.00002 0.00000 0.01053 0.01067 1.86742 A4 2.04638 0.00020 0.00000 -0.01617 -0.01542 2.03096 A5 1.52790 0.00033 0.00000 0.01574 0.01572 1.54362 A6 1.77519 0.00043 0.00000 0.01434 0.01531 1.79050 A7 2.21456 -0.00014 0.00000 0.00538 0.00565 2.22021 A8 1.89047 0.00016 0.00000 0.01360 0.01184 1.90231 A9 1.88098 -0.00018 0.00000 -0.01199 -0.01201 1.86897 A10 2.03737 0.00000 0.00000 -0.00730 -0.00650 2.03087 A11 1.55956 0.00020 0.00000 -0.01201 -0.01216 1.54740 A12 1.78155 -0.00008 0.00000 0.00296 0.00432 1.78588 A13 1.92721 -0.00155 0.00000 -0.01417 -0.01278 1.91443 A14 1.92727 -0.00134 0.00000 -0.01318 -0.01183 1.91545 A15 1.92885 0.00108 0.00000 0.00255 0.00242 1.93126 A16 1.85189 0.00217 0.00000 0.02750 0.02187 1.87377 A17 1.90998 -0.00002 0.00000 0.00353 0.00493 1.91491 A18 1.91713 -0.00032 0.00000 -0.00535 -0.00400 1.91313 A19 1.82180 -0.00064 0.00000 0.03548 0.02796 1.84977 A20 1.82628 -0.00054 0.00000 0.02925 0.02278 1.84906 A21 2.07217 -0.00014 0.00000 -0.00305 -0.00286 2.06931 A22 2.08945 0.00008 0.00000 0.00094 0.00081 2.09026 A23 2.09568 0.00004 0.00000 0.00070 0.00060 2.09628 A24 2.06622 0.00015 0.00000 0.00239 0.00255 2.06877 A25 2.09107 -0.00007 0.00000 -0.00086 -0.00096 2.09011 A26 2.09786 -0.00007 0.00000 -0.00087 -0.00094 2.09692 A27 1.70570 0.00019 0.00000 -0.00534 -0.00509 1.70062 A28 1.65455 -0.00011 0.00000 -0.00842 -0.00874 1.64581 A29 1.73787 -0.00017 0.00000 -0.00297 -0.00290 1.73496 A30 2.10216 -0.00016 0.00000 0.00236 0.00219 2.10435 A31 2.07407 0.00009 0.00000 0.00356 0.00334 2.07741 A32 2.02221 0.00010 0.00000 0.00132 0.00156 2.02378 A33 1.96835 0.00033 0.00000 0.00128 0.00121 1.96956 A34 1.92228 -0.00004 0.00000 0.00132 0.00134 1.92362 A35 1.88540 -0.00017 0.00000 -0.00077 -0.00075 1.88465 A36 1.93635 -0.00012 0.00000 0.00008 0.00014 1.93650 A37 1.90675 -0.00012 0.00000 -0.00135 -0.00138 1.90537 A38 1.83944 0.00009 0.00000 -0.00076 -0.00077 1.83867 A39 1.96862 0.00012 0.00000 0.00081 0.00070 1.96932 A40 1.93779 -0.00005 0.00000 -0.00105 -0.00098 1.93682 A41 1.90483 -0.00002 0.00000 0.00079 0.00079 1.90561 A42 1.92258 -0.00004 0.00000 -0.00042 -0.00038 1.92220 A43 1.88788 -0.00009 0.00000 -0.00133 -0.00130 1.88658 A44 1.83666 0.00006 0.00000 0.00123 0.00121 1.83787 A45 1.68435 0.00013 0.00000 0.01326 0.01350 1.69785 A46 1.63723 -0.00011 0.00000 0.00321 0.00288 1.64011 A47 1.73643 0.00008 0.00000 0.00066 0.00074 1.73718 A48 2.11190 -0.00029 0.00000 -0.00440 -0.00456 2.10734 A49 2.07734 0.00012 0.00000 0.00056 0.00027 2.07761 A50 2.02596 0.00013 0.00000 -0.00302 -0.00275 2.02322 D1 0.04457 -0.00030 0.00000 -0.04274 -0.04281 0.00176 D2 2.61413 -0.00023 0.00000 -0.02319 -0.02379 2.59034 D3 -1.75398 -0.00034 0.00000 -0.01913 -0.01910 -1.77308 D4 -2.59496 0.00038 0.00000 0.00633 0.00668 -2.58828 D5 -0.02540 0.00045 0.00000 0.02588 0.02570 0.00030 D6 1.88968 0.00034 0.00000 0.02994 0.03039 1.92007 D7 1.78826 0.00003 0.00000 -0.01718 -0.01728 1.77098 D8 -1.92536 0.00009 0.00000 0.00238 0.00174 -1.92362 D9 -0.01029 -0.00002 0.00000 0.00643 0.00643 -0.00386 D10 0.31197 -0.00142 0.00000 -0.13483 -0.13568 0.17628 D11 -2.38813 -0.00071 0.00000 -0.09282 -0.09330 -2.48142 D12 2.26673 -0.00136 0.00000 -0.11465 -0.11546 2.15127 D13 1.00641 -0.00010 0.00000 -0.00675 -0.00711 0.99930 D14 -1.11963 0.00020 0.00000 -0.00481 -0.00508 -1.12471 D15 3.11722 0.00008 0.00000 -0.00253 -0.00302 3.11419 D16 -3.02718 -0.00023 0.00000 -0.01009 -0.01000 -3.03718 D17 1.12996 0.00006 0.00000 -0.00815 -0.00797 1.12199 D18 -0.91638 -0.00006 0.00000 -0.00587 -0.00591 -0.92229 D19 -0.97937 0.00007 0.00000 -0.02247 -0.02121 -1.00059 D20 -3.10542 0.00036 0.00000 -0.02053 -0.01918 -3.12460 D21 1.13143 0.00024 0.00000 -0.01825 -0.01713 1.11430 D22 -0.27298 0.00082 0.00000 0.09584 0.09636 -0.17662 D23 2.36248 0.00081 0.00000 0.11695 0.11675 2.47922 D24 -2.25488 0.00100 0.00000 0.10278 0.10334 -2.15154 D25 -0.98867 -0.00001 0.00000 -0.00462 -0.00427 -0.99294 D26 1.13431 -0.00016 0.00000 -0.00495 -0.00471 1.12960 D27 -3.10221 -0.00011 0.00000 -0.00609 -0.00561 -3.10782 D28 3.04637 0.00011 0.00000 -0.00267 -0.00284 3.04353 D29 -1.11384 -0.00004 0.00000 -0.00300 -0.00328 -1.11712 D30 0.93283 0.00001 0.00000 -0.00414 -0.00419 0.92865 D31 1.00025 0.00007 0.00000 0.00736 0.00629 1.00654 D32 3.12323 -0.00008 0.00000 0.00703 0.00585 3.12907 D33 -1.11329 -0.00003 0.00000 0.00589 0.00494 -1.10835 D34 1.60933 0.00016 0.00000 0.18786 0.18704 1.79637 D35 -0.47941 0.00132 0.00000 0.19505 0.19538 -0.28403 D36 -2.54692 0.00050 0.00000 0.18419 0.18500 -2.36192 D37 -1.62403 0.00033 0.00000 -0.17247 -0.17159 -1.79562 D38 0.46467 -0.00097 0.00000 -0.18031 -0.18055 0.28412 D39 2.52745 0.00007 0.00000 -0.16340 -0.16429 2.36316 D40 0.01062 -0.00010 0.00000 -0.01189 -0.01189 -0.00127 D41 2.90064 -0.00007 0.00000 -0.00907 -0.00916 2.89148 D42 -2.88879 -0.00005 0.00000 -0.00548 -0.00538 -2.89416 D43 0.00124 -0.00001 0.00000 -0.00266 -0.00265 -0.00141 D44 -1.15238 0.00009 0.00000 0.00157 0.00191 -1.15047 D45 0.56543 -0.00002 0.00000 0.01276 0.01275 0.57818 D46 -2.97901 -0.00011 0.00000 -0.00735 -0.00723 -2.98624 D47 1.74614 0.00004 0.00000 -0.00483 -0.00460 1.74154 D48 -2.81924 -0.00007 0.00000 0.00635 0.00624 -2.81299 D49 -0.08049 -0.00016 0.00000 -0.01375 -0.01374 -0.09423 D50 1.15541 0.00012 0.00000 -0.00154 -0.00181 1.15361 D51 -0.59403 0.00018 0.00000 0.01119 0.01119 -0.58284 D52 2.99576 0.00006 0.00000 -0.00724 -0.00736 2.98840 D53 -1.73360 0.00009 0.00000 -0.00437 -0.00455 -1.73815 D54 2.80014 0.00014 0.00000 0.00835 0.00845 2.80859 D55 0.10675 0.00003 0.00000 -0.01007 -0.01010 0.09665 D56 -1.20633 -0.00019 0.00000 -0.00088 -0.00099 -1.20733 D57 0.96725 -0.00013 0.00000 0.00117 0.00111 0.96837 D58 2.96779 -0.00013 0.00000 0.00053 0.00049 2.96827 D59 0.57184 -0.00007 0.00000 -0.01189 -0.01194 0.55990 D60 2.74543 -0.00001 0.00000 -0.00984 -0.00984 2.73559 D61 -1.53722 -0.00001 0.00000 -0.01047 -0.01046 -1.54768 D62 -3.00526 0.00005 0.00000 0.00656 0.00649 -2.99876 D63 -0.83167 0.00011 0.00000 0.00861 0.00860 -0.82307 D64 1.16886 0.00010 0.00000 0.00798 0.00797 1.17684 D65 -0.02536 0.00005 0.00000 0.01281 0.01281 -0.01255 D66 2.14220 0.00006 0.00000 0.01206 0.01208 2.15428 D67 -2.12419 0.00009 0.00000 0.01342 0.01346 -2.11073 D68 -2.19122 -0.00006 0.00000 0.01005 0.01003 -2.18119 D69 -0.02366 -0.00005 0.00000 0.00930 0.00930 -0.01436 D70 1.99314 -0.00001 0.00000 0.01067 0.01068 2.00381 D71 2.07148 -0.00003 0.00000 0.01173 0.01170 2.08317 D72 -2.04414 -0.00002 0.00000 0.01098 0.01096 -2.03318 D73 -0.02735 0.00001 0.00000 0.01235 0.01235 -0.01500 D74 1.21777 0.00003 0.00000 0.00286 0.00294 1.22071 D75 -0.52636 0.00000 0.00000 -0.01402 -0.01394 -0.54030 D76 3.00684 0.00009 0.00000 0.00473 0.00477 3.01161 D77 -0.95813 0.00003 0.00000 0.00396 0.00400 -0.95413 D78 -2.70226 0.00000 0.00000 -0.01291 -0.01288 -2.71514 D79 0.83094 0.00009 0.00000 0.00583 0.00583 0.83676 D80 -2.95689 0.00003 0.00000 0.00346 0.00348 -2.95341 D81 1.58217 0.00000 0.00000 -0.01342 -0.01340 1.56876 D82 -1.16782 0.00008 0.00000 0.00532 0.00531 -1.16252 Item Value Threshold Converged? Maximum Force 0.002899 0.000450 NO RMS Force 0.000511 0.000300 NO Maximum Displacement 0.336002 0.001800 NO RMS Displacement 0.051126 0.001200 NO Predicted change in Energy=-8.584324D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.717247 -0.693862 -0.872707 2 6 0 -0.715840 0.689674 -0.875399 3 6 0 -2.579263 0.002160 0.175672 4 1 0 -0.386078 1.341738 -1.672598 5 1 0 -3.472548 0.001310 -0.473061 6 1 0 -0.387858 -1.351015 -1.665719 7 8 0 -1.786535 -1.143733 -0.100011 8 8 0 -1.783359 1.145803 -0.104583 9 1 0 -2.868548 0.005670 1.230578 10 6 0 0.787207 -0.706391 1.530075 11 6 0 0.782744 0.705347 1.529127 12 6 0 1.104544 1.366049 0.357845 13 6 0 2.117255 0.780014 -0.603869 14 6 0 2.114439 -0.777457 -0.610152 15 6 0 1.111616 -1.367296 0.359565 16 1 0 0.322219 -1.246960 2.350649 17 1 0 0.313145 1.243920 2.348389 18 1 0 0.965036 2.444626 0.304185 19 1 0 1.954600 1.177119 -1.614782 20 1 0 1.935839 -1.166162 -1.621782 21 1 0 0.976858 -2.446570 0.307192 22 1 0 3.113034 -1.141419 -0.331784 23 1 0 3.112971 1.137815 -0.307591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383539 0.000000 3 C 2.247365 2.247169 0.000000 4 H 2.212050 1.081414 3.165538 0.000000 5 H 2.869611 2.869697 1.104000 3.572385 0.000000 6 H 1.081302 2.212824 3.166080 2.692763 3.573028 7 O 1.393851 2.260309 1.420384 3.257587 2.071939 8 O 2.260747 1.393488 1.421241 2.109373 2.073404 9 H 3.088891 3.088228 1.093858 4.046747 1.807546 10 C 2.834942 3.161401 3.697238 3.978510 4.760137 11 C 3.158570 2.833328 3.691802 3.467301 4.755201 12 C 3.012709 2.300473 3.932406 2.518977 4.847958 13 C 3.206086 2.847511 4.823901 2.779279 5.645298 14 C 2.845060 3.198954 4.822464 3.445629 5.642667 15 C 2.305807 3.015934 3.941042 3.702922 4.856018 16 H 3.431680 3.903269 3.835286 4.836275 4.892011 17 H 3.897713 3.429113 3.824747 4.082501 4.882227 18 H 3.750368 2.701226 4.306299 2.636199 5.125042 19 H 3.345148 2.813457 5.014197 2.347172 5.669214 20 H 2.796971 3.321539 4.998196 3.418105 5.650947 21 H 2.708161 3.754967 4.319672 4.486473 5.137911 22 H 3.894093 4.278866 5.828167 4.495290 6.685483 23 H 4.283103 3.896542 5.824499 3.761406 6.684915 6 7 8 9 10 6 H 0.000000 7 O 2.109669 0.000000 8 O 3.258630 2.289543 0.000000 9 H 4.047586 2.064545 2.064024 0.000000 10 C 3.465460 3.077758 3.565184 3.736479 0.000000 11 C 3.975672 3.560110 3.073742 3.729693 1.411746 12 C 3.701960 3.855772 2.932974 4.289261 2.402048 13 C 3.456067 4.381124 3.949415 5.368709 2.920983 14 C 2.775730 3.951202 4.375769 5.369519 2.519358 15 C 2.520012 2.942868 3.861603 4.299466 1.382798 16 H 4.079981 3.234692 4.023300 3.606194 1.087093 17 H 4.830958 4.013005 3.228317 3.592484 2.167507 18 H 4.485280 4.539916 3.067198 4.637141 3.385755 19 H 3.446907 4.655854 4.031627 5.721112 3.847147 20 H 2.331452 4.021487 4.634599 5.708878 3.385993 21 H 2.637246 3.082132 4.549011 4.653307 2.135329 22 H 3.752273 4.905048 5.409036 6.287775 3.010853 23 H 4.504952 5.408670 4.900544 6.279036 3.491030 11 12 13 14 15 11 C 0.000000 12 C 1.382745 0.000000 13 C 2.517173 1.514566 0.000000 14 C 2.923804 2.559594 1.557486 0.000000 15 C 2.402474 2.733354 2.559385 1.514567 0.000000 16 H 2.167599 3.378034 4.007487 3.492682 2.145237 17 H 1.087095 2.145576 3.490823 4.010435 3.378080 18 H 2.135135 1.088885 2.218807 3.541039 3.815141 19 H 3.388212 2.156281 1.098224 2.203451 3.329071 20 H 3.841927 3.319950 2.203783 1.098356 2.155350 21 H 3.386057 3.815092 3.541381 2.218456 1.088915 22 H 3.507675 3.285881 2.181172 1.098704 2.129473 23 H 2.998420 2.128068 1.098751 2.181026 3.275072 16 17 18 19 20 16 H 0.000000 17 H 2.490898 0.000000 18 H 4.269547 2.458744 0.000000 19 H 4.926000 4.290170 2.503647 0.000000 20 H 4.288416 4.919745 4.205901 2.343367 0.000000 21 H 2.458318 4.269275 4.891211 4.216763 2.505999 22 H 3.872368 4.551104 4.228247 2.892002 1.746567 23 H 4.532294 3.860636 2.587596 1.747031 2.901904 21 22 23 21 H 0.000000 22 H 2.583594 0.000000 23 H 4.217671 2.279362 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 -0.756615 -0.693235 -0.889854 2 6 0 -0.756114 0.690303 -0.890795 3 6 0 -2.586828 0.000265 0.214693 4 1 0 -0.450753 1.343594 -1.696661 5 1 0 -3.499132 -0.000324 -0.407011 6 1 0 -0.450719 -1.349166 -1.693220 7 8 0 -1.802025 -1.144772 -0.086080 8 8 0 -1.800353 1.144770 -0.087779 9 1 0 -2.844408 0.002244 1.277789 10 6 0 0.819098 -0.707877 1.466800 11 6 0 0.813766 0.703858 1.467814 12 6 0 1.099967 1.366259 0.288282 13 6 0 2.083785 0.782096 -0.704073 14 6 0 2.081711 -0.775367 -0.712287 15 6 0 1.108717 -1.367080 0.286249 16 1 0 0.379204 -1.249789 2.300224 17 1 0 0.368581 1.241086 2.301463 18 1 0 0.958271 2.444815 0.240220 19 1 0 1.890705 1.180388 -1.709150 20 1 0 1.873141 -1.162893 -1.718620 21 1 0 0.973096 -2.446372 0.236535 22 1 0 3.088408 -1.139050 -0.464407 23 1 0 3.087710 1.140150 -0.437270 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9515260 0.9975172 0.9262700 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 648.8476886356 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: "\\icnas2.cc.ic.ac.uk\hjk114\3rd Year Labs\ex 2\ex2-ENDO-B3LYP-noeigen.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 0.006808 0.001196 0.002662 Ang= 0.85 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=164757679. 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) = -500.490575953 A.U. after 12 cycles NFock= 12 Conv=0.73D-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 -0.001086694 0.000318042 0.000328338 2 6 -0.000465356 -0.000296198 0.000194125 3 6 0.000182589 0.000333881 -0.001018484 4 1 0.000084041 -0.000000766 0.000057273 5 1 -0.000488115 0.000087249 0.000221697 6 1 0.000023028 0.000009424 0.000024065 7 8 0.001232138 -0.000050179 0.000160030 8 8 0.000508695 -0.000342604 0.000127855 9 1 0.000146182 -0.000087653 -0.000109899 10 6 0.000007651 0.000022104 -0.000213728 11 6 -0.000106800 -0.000079455 -0.000014132 12 6 0.000045932 -0.000024479 0.000089653 13 6 0.000056441 0.000048970 -0.000000366 14 6 -0.000012899 -0.000068245 0.000003760 15 6 -0.000093867 0.000115696 0.000126733 16 1 0.000008035 0.000003615 0.000014443 17 1 0.000006339 -0.000006771 0.000004180 18 1 -0.000021504 0.000009933 0.000027562 19 1 -0.000033870 0.000018624 -0.000014396 20 1 0.000028590 -0.000012617 -0.000016552 21 1 -0.000033342 -0.000000491 0.000049124 22 1 0.000007405 -0.000006481 0.000012956 23 1 0.000005380 0.000008401 -0.000054236 ------------------------------------------------------------------- Cartesian Forces: Max 0.001232138 RMS 0.000278076 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000964538 RMS 0.000134419 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 --- -0.03891 0.00025 0.00187 0.00356 0.00442 Eigenvalues --- 0.01344 0.01442 0.01498 0.01600 0.02302 Eigenvalues --- 0.02374 0.02529 0.02833 0.03217 0.03492 Eigenvalues --- 0.03607 0.04080 0.04362 0.04642 0.05189 Eigenvalues --- 0.05189 0.05474 0.07199 0.07205 0.07503 Eigenvalues --- 0.07549 0.07940 0.08524 0.09193 0.09446 Eigenvalues --- 0.09531 0.10091 0.10657 0.10962 0.11803 Eigenvalues --- 0.11867 0.12635 0.14564 0.18602 0.18983 Eigenvalues --- 0.23144 0.25512 0.25793 0.25890 0.28656 Eigenvalues --- 0.29199 0.29885 0.30411 0.31511 0.31910 Eigenvalues --- 0.31972 0.32739 0.33960 0.35267 0.35272 Eigenvalues --- 0.35973 0.36064 0.37269 0.38791 0.39082 Eigenvalues --- 0.41530 0.41596 0.43841 Eigenvectors required to have negative eigenvalues: R7 R4 D4 D2 D23 1 -0.56355 -0.56020 0.17475 -0.17423 -0.15675 D11 R1 D51 D45 D59 1 0.15562 0.12392 -0.11798 0.11730 0.11242 RFO step: Lambda0=4.909679156D-07 Lambda=-2.07732095D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00844680 RMS(Int)= 0.00004789 Iteration 2 RMS(Cart)= 0.00005795 RMS(Int)= 0.00001508 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001508 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61451 -0.00031 0.00000 -0.00035 -0.00036 2.61415 R2 2.04337 -0.00002 0.00000 0.00042 0.00042 2.04379 R3 2.63400 -0.00096 0.00000 -0.00081 -0.00081 2.63319 R4 4.35734 -0.00005 0.00000 -0.01956 -0.01956 4.33778 R5 2.04358 -0.00002 0.00000 -0.00033 -0.00033 2.04324 R6 2.63331 -0.00063 0.00000 -0.00341 -0.00341 2.62990 R7 4.34726 -0.00002 0.00000 0.01320 0.01320 4.36046 R8 2.08626 0.00027 0.00000 0.00095 0.00095 2.08720 R9 2.68414 0.00009 0.00000 0.00006 0.00007 2.68420 R10 2.68576 -0.00032 0.00000 -0.00079 -0.00079 2.68497 R11 2.06709 -0.00015 0.00000 -0.00048 -0.00048 2.06661 R12 2.66781 -0.00011 0.00000 -0.00060 -0.00059 2.66723 R13 2.61311 -0.00018 0.00000 0.00063 0.00063 2.61374 R14 2.05431 0.00001 0.00000 -0.00004 -0.00004 2.05427 R15 2.61301 -0.00003 0.00000 -0.00059 -0.00058 2.61243 R16 2.05431 0.00000 0.00000 0.00003 0.00003 2.05434 R17 2.86212 0.00002 0.00000 -0.00040 -0.00040 2.86171 R18 2.05769 0.00001 0.00000 0.00005 0.00005 2.05775 R19 2.94322 0.00002 0.00000 0.00032 0.00032 2.94354 R20 2.07534 0.00002 0.00000 0.00032 0.00032 2.07566 R21 2.07634 -0.00001 0.00000 0.00005 0.00005 2.07638 R22 2.86212 0.00001 0.00000 0.00071 0.00071 2.86283 R23 2.07559 0.00001 0.00000 -0.00016 -0.00016 2.07543 R24 2.07625 0.00001 0.00000 -0.00005 -0.00005 2.07620 R25 2.05775 0.00000 0.00000 0.00005 0.00005 2.05780 A1 2.22182 -0.00002 0.00000 -0.00336 -0.00339 2.21844 A2 1.90140 0.00019 0.00000 -0.00029 -0.00029 1.90111 A3 1.86742 -0.00001 0.00000 0.00383 0.00381 1.87123 A4 2.03096 -0.00007 0.00000 -0.00007 -0.00007 2.03089 A5 1.54362 0.00002 0.00000 0.00603 0.00605 1.54967 A6 1.79050 -0.00026 0.00000 -0.00376 -0.00375 1.78675 A7 2.22021 0.00002 0.00000 0.00301 0.00297 2.22318 A8 1.90231 0.00004 0.00000 0.00031 0.00029 1.90260 A9 1.86897 0.00004 0.00000 -0.00354 -0.00355 1.86542 A10 2.03087 0.00000 0.00000 0.00242 0.00240 2.03327 A11 1.54740 -0.00001 0.00000 -0.00640 -0.00639 1.54101 A12 1.78588 -0.00017 0.00000 -0.00006 -0.00005 1.78583 A13 1.91443 0.00037 0.00000 0.00366 0.00366 1.91809 A14 1.91545 0.00024 0.00000 0.00270 0.00270 1.91815 A15 1.93126 -0.00018 0.00000 -0.00173 -0.00173 1.92954 A16 1.87377 -0.00003 0.00000 -0.00068 -0.00070 1.87307 A17 1.91491 -0.00027 0.00000 -0.00213 -0.00213 1.91279 A18 1.91313 -0.00014 0.00000 -0.00179 -0.00179 1.91134 A19 1.84977 -0.00018 0.00000 -0.00162 -0.00164 1.84812 A20 1.84906 -0.00012 0.00000 -0.00133 -0.00136 1.84770 A21 2.06931 0.00003 0.00000 -0.00118 -0.00119 2.06812 A22 2.09026 -0.00002 0.00000 0.00023 0.00024 2.09050 A23 2.09628 -0.00001 0.00000 0.00086 0.00087 2.09715 A24 2.06877 -0.00003 0.00000 0.00094 0.00093 2.06971 A25 2.09011 0.00000 0.00000 -0.00002 -0.00002 2.09009 A26 2.09692 0.00002 0.00000 -0.00056 -0.00056 2.09636 A27 1.70062 -0.00008 0.00000 -0.00437 -0.00435 1.69627 A28 1.64581 0.00003 0.00000 -0.00505 -0.00505 1.64076 A29 1.73496 0.00002 0.00000 0.00086 0.00086 1.73582 A30 2.10435 0.00005 0.00000 0.00345 0.00341 2.10776 A31 2.07741 -0.00002 0.00000 -0.00006 -0.00006 2.07735 A32 2.02378 -0.00002 0.00000 0.00023 0.00023 2.02401 A33 1.96956 -0.00006 0.00000 -0.00044 -0.00052 1.96904 A34 1.92362 0.00001 0.00000 -0.00107 -0.00105 1.92258 A35 1.88465 0.00003 0.00000 0.00210 0.00212 1.88677 A36 1.93650 0.00003 0.00000 0.00043 0.00045 1.93695 A37 1.90537 0.00002 0.00000 -0.00006 -0.00004 1.90533 A38 1.83867 -0.00002 0.00000 -0.00092 -0.00093 1.83774 A39 1.96932 -0.00002 0.00000 0.00000 -0.00008 1.96924 A40 1.93682 0.00001 0.00000 -0.00034 -0.00032 1.93650 A41 1.90561 0.00001 0.00000 0.00011 0.00014 1.90575 A42 1.92220 0.00000 0.00000 0.00084 0.00086 1.92306 A43 1.88658 0.00001 0.00000 -0.00147 -0.00145 1.88514 A44 1.83787 -0.00001 0.00000 0.00088 0.00087 1.83874 A45 1.69785 -0.00005 0.00000 0.00396 0.00398 1.70183 A46 1.64011 0.00005 0.00000 0.00657 0.00657 1.64667 A47 1.73718 0.00000 0.00000 -0.00102 -0.00102 1.73616 A48 2.10734 0.00004 0.00000 -0.00321 -0.00326 2.10408 A49 2.07761 -0.00002 0.00000 -0.00087 -0.00087 2.07674 A50 2.02322 -0.00002 0.00000 0.00014 0.00015 2.02336 D1 0.00176 0.00001 0.00000 -0.01193 -0.01193 -0.01017 D2 2.59034 0.00013 0.00000 -0.00017 -0.00015 2.59019 D3 -1.77308 -0.00002 0.00000 -0.00179 -0.00177 -1.77485 D4 -2.58828 -0.00020 0.00000 -0.00482 -0.00483 -2.59311 D5 0.00030 -0.00007 0.00000 0.00694 0.00694 0.00725 D6 1.92007 -0.00023 0.00000 0.00532 0.00533 1.92539 D7 1.77098 0.00002 0.00000 -0.00220 -0.00221 1.76876 D8 -1.92362 0.00015 0.00000 0.00957 0.00956 -1.91406 D9 -0.00386 -0.00001 0.00000 0.00794 0.00794 0.00409 D10 0.17628 0.00022 0.00000 0.00097 0.00097 0.17725 D11 -2.48142 0.00003 0.00000 0.00837 0.00838 -2.47304 D12 2.15127 0.00016 0.00000 0.00341 0.00339 2.15467 D13 0.99930 0.00004 0.00000 -0.00652 -0.00653 0.99278 D14 -1.12471 -0.00001 0.00000 -0.00514 -0.00515 -1.12986 D15 3.11419 0.00000 0.00000 -0.00660 -0.00661 3.10759 D16 -3.03718 0.00002 0.00000 -0.00707 -0.00705 -3.04423 D17 1.12199 -0.00002 0.00000 -0.00569 -0.00567 1.11632 D18 -0.92229 -0.00001 0.00000 -0.00715 -0.00713 -0.92942 D19 -1.00059 -0.00006 0.00000 -0.00603 -0.00602 -1.00661 D20 -3.12460 -0.00011 0.00000 -0.00465 -0.00464 -3.12924 D21 1.11430 -0.00010 0.00000 -0.00610 -0.00610 1.10820 D22 -0.17662 -0.00013 0.00000 -0.01200 -0.01200 -0.18862 D23 2.47922 -0.00002 0.00000 -0.00137 -0.00137 2.47785 D24 -2.15154 -0.00012 0.00000 -0.00811 -0.00809 -2.15964 D25 -0.99294 0.00000 0.00000 -0.00689 -0.00688 -0.99982 D26 1.12960 0.00004 0.00000 -0.00510 -0.00510 1.12450 D27 -3.10782 0.00003 0.00000 -0.00586 -0.00585 -3.11367 D28 3.04353 -0.00003 0.00000 -0.00694 -0.00694 3.03659 D29 -1.11712 0.00002 0.00000 -0.00515 -0.00516 -1.12228 D30 0.92865 0.00000 0.00000 -0.00590 -0.00591 0.92274 D31 1.00654 -0.00001 0.00000 -0.00793 -0.00793 0.99860 D32 3.12907 0.00004 0.00000 -0.00614 -0.00615 3.12292 D33 -1.10835 0.00002 0.00000 -0.00689 -0.00690 -1.11525 D34 1.79637 0.00020 0.00000 -0.00348 -0.00348 1.79289 D35 -0.28403 -0.00029 0.00000 -0.00837 -0.00837 -0.29240 D36 -2.36192 0.00004 0.00000 -0.00464 -0.00464 -2.36656 D37 -1.79562 -0.00032 0.00000 0.00709 0.00709 -1.78853 D38 0.28412 0.00025 0.00000 0.01259 0.01259 0.29672 D39 2.36316 -0.00017 0.00000 0.00865 0.00865 2.37181 D40 -0.00127 -0.00001 0.00000 -0.00062 -0.00062 -0.00189 D41 2.89148 0.00000 0.00000 0.00090 0.00090 2.89239 D42 -2.89416 -0.00002 0.00000 -0.00037 -0.00038 -2.89454 D43 -0.00141 -0.00001 0.00000 0.00115 0.00115 -0.00026 D44 -1.15047 -0.00003 0.00000 -0.00217 -0.00216 -1.15263 D45 0.57818 0.00000 0.00000 0.00737 0.00735 0.58553 D46 -2.98624 0.00001 0.00000 -0.00313 -0.00314 -2.98938 D47 1.74154 -0.00003 0.00000 -0.00251 -0.00250 1.73904 D48 -2.81299 0.00001 0.00000 0.00702 0.00701 -2.80598 D49 -0.09423 0.00001 0.00000 -0.00348 -0.00348 -0.09771 D50 1.15361 0.00001 0.00000 -0.00212 -0.00212 1.15148 D51 -0.58284 0.00001 0.00000 0.00577 0.00579 -0.57706 D52 2.98840 -0.00002 0.00000 -0.00379 -0.00378 2.98462 D53 -1.73815 0.00000 0.00000 -0.00373 -0.00374 -1.74189 D54 2.80859 0.00000 0.00000 0.00416 0.00417 2.81276 D55 0.09665 -0.00002 0.00000 -0.00540 -0.00539 0.09125 D56 -1.20733 0.00003 0.00000 -0.01095 -0.01094 -1.21826 D57 0.96837 0.00003 0.00000 -0.01153 -0.01153 0.95684 D58 2.96827 0.00003 0.00000 -0.01203 -0.01201 2.95626 D59 0.55990 -0.00003 0.00000 -0.01853 -0.01854 0.54137 D60 2.73559 -0.00003 0.00000 -0.01911 -0.01913 2.71647 D61 -1.54768 -0.00003 0.00000 -0.01961 -0.01961 -1.56730 D62 -2.99876 0.00000 0.00000 -0.00935 -0.00935 -3.00811 D63 -0.82307 -0.00001 0.00000 -0.00993 -0.00994 -0.83301 D64 1.17684 -0.00001 0.00000 -0.01043 -0.01042 1.16641 D65 -0.01255 0.00001 0.00000 0.02380 0.02379 0.01125 D66 2.15428 0.00001 0.00000 0.02464 0.02463 2.17891 D67 -2.11073 0.00000 0.00000 0.02558 0.02558 -2.08515 D68 -2.18119 0.00003 0.00000 0.02521 0.02521 -2.15598 D69 -0.01436 0.00002 0.00000 0.02605 0.02605 0.01169 D70 2.00381 0.00002 0.00000 0.02699 0.02700 2.03081 D71 2.08317 0.00002 0.00000 0.02612 0.02611 2.10929 D72 -2.03318 0.00002 0.00000 0.02696 0.02695 -2.00623 D73 -0.01500 0.00002 0.00000 0.02790 0.02790 0.01289 D74 1.22071 -0.00002 0.00000 -0.01178 -0.01180 1.20891 D75 -0.54030 0.00000 0.00000 -0.01992 -0.01992 -0.56022 D76 3.01161 0.00000 0.00000 -0.00954 -0.00954 3.00206 D77 -0.95413 -0.00001 0.00000 -0.01198 -0.01198 -0.96611 D78 -2.71514 0.00000 0.00000 -0.02012 -0.02011 -2.73524 D79 0.83676 0.00000 0.00000 -0.00973 -0.00972 0.82704 D80 -2.95341 -0.00001 0.00000 -0.01265 -0.01267 -2.96608 D81 1.56876 0.00001 0.00000 -0.02079 -0.02079 1.54797 D82 -1.16252 0.00001 0.00000 -0.01040 -0.01041 -1.17293 Item Value Threshold Converged? Maximum Force 0.000965 0.000450 NO RMS Force 0.000134 0.000300 YES Maximum Displacement 0.042212 0.001800 NO RMS Displacement 0.008447 0.001200 NO Predicted change in Energy=-1.027711D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.714372 -0.690618 -0.872886 2 6 0 -0.718842 0.692725 -0.871691 3 6 0 -2.578743 -0.003569 0.173573 4 1 0 -0.388321 1.350882 -1.663311 5 1 0 -3.471037 -0.001268 -0.477369 6 1 0 -0.386436 -1.341363 -1.672065 7 8 0 -1.782009 -1.146676 -0.102310 8 8 0 -1.781918 1.141955 -0.093975 9 1 0 -2.872046 -0.006534 1.227108 10 6 0 0.783091 -0.704972 1.529035 11 6 0 0.786800 0.706457 1.529708 12 6 0 1.111971 1.367614 0.359979 13 6 0 2.114916 0.778482 -0.609706 14 6 0 2.116177 -0.779165 -0.605417 15 6 0 1.103012 -1.365111 0.356463 16 1 0 0.315514 -1.244001 2.349123 17 1 0 0.321721 1.246788 2.350411 18 1 0 0.975048 2.446604 0.307411 19 1 0 1.937874 1.168808 -1.621027 20 1 0 1.951579 -1.174830 -1.616631 21 1 0 0.964769 -2.443945 0.303610 22 1 0 3.111693 -1.138711 -0.310864 23 1 0 3.113785 1.140825 -0.329929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383351 0.000000 3 C 2.245661 2.244246 0.000000 4 H 2.213324 1.081238 3.163326 0.000000 5 H 2.868944 2.865605 1.104500 3.569020 0.000000 6 H 1.081526 2.211019 3.162639 2.692259 3.569022 7 O 1.393422 2.259573 1.420419 3.258356 2.074957 8 O 2.259354 1.391683 1.420824 2.109165 2.075349 9 H 3.087637 3.087104 1.093604 4.045490 1.806671 10 C 2.830516 3.157981 3.692041 3.973640 4.755887 11 C 3.158764 2.834407 3.697313 3.462883 4.760085 12 C 3.015262 2.307458 3.941607 2.518900 4.855816 13 C 3.198810 2.847134 4.822403 2.775593 5.641666 14 C 2.844536 3.205416 4.821893 3.453801 5.642559 15 C 2.295456 3.010349 3.929703 3.698671 4.845334 16 H 3.427570 3.898005 3.827324 4.829951 4.885838 17 H 3.900855 3.430991 3.835975 4.077371 4.892749 18 H 3.753585 2.708438 4.318645 2.634981 5.135720 19 H 3.324392 2.801124 4.999489 2.333692 5.650959 20 H 2.809788 3.342729 5.010040 3.443330 5.663914 21 H 2.697742 3.748943 4.304512 4.483340 5.123766 22 H 3.892997 4.282719 5.822739 4.503030 6.682352 23 H 4.278291 3.896579 5.828210 3.753236 6.684759 6 7 8 9 10 6 H 0.000000 7 O 2.109421 0.000000 8 O 3.256471 2.288647 0.000000 9 H 4.045396 2.062876 2.062200 0.000000 10 C 3.466962 3.071828 3.553107 3.733497 0.000000 11 C 3.977613 3.563196 3.069905 3.739930 1.411435 12 C 3.703104 3.861410 2.937956 4.302626 2.402180 13 C 3.446609 4.376038 3.947582 5.372144 2.923800 14 C 2.777927 3.947662 4.375776 5.370053 2.517640 15 C 2.516733 2.929425 3.848518 4.290086 1.383133 16 H 4.083157 3.227786 4.007585 3.598719 1.087072 17 H 4.835320 4.021218 3.226656 3.610093 2.167230 18 H 4.485605 4.547625 3.076374 4.654445 3.385505 19 H 3.421400 4.637401 4.021126 5.712147 3.842846 20 H 2.344593 4.029098 4.650265 5.720063 3.388413 21 H 2.635286 3.064713 4.534429 4.638423 2.135111 22 H 3.759101 4.898150 5.403324 6.281107 2.999291 23 H 4.496013 5.408630 4.901386 6.290546 3.506402 11 12 13 14 15 11 C 0.000000 12 C 1.382437 0.000000 13 C 2.519161 1.514353 0.000000 14 C 2.921143 2.559117 1.557653 0.000000 15 C 2.401643 2.732742 2.559770 1.514942 0.000000 16 H 2.167450 3.378102 4.010356 3.491099 2.146047 17 H 1.087110 2.144974 3.492442 4.007677 3.377611 18 H 2.134843 1.088912 2.218791 3.541329 3.814177 19 H 3.386129 2.155463 1.098393 2.204053 3.320873 20 H 3.846479 3.328055 2.203634 1.098270 2.156240 21 H 3.385266 3.814817 3.541330 2.218910 1.088939 22 H 3.492489 3.275757 2.181399 1.098675 2.128704 23 H 3.010280 2.129476 1.098776 2.181164 3.285431 16 17 18 19 20 16 H 0.000000 17 H 2.490797 0.000000 18 H 4.268974 2.457690 0.000000 19 H 4.920954 4.288396 2.505727 0.000000 20 H 4.290536 4.925250 4.215487 2.343682 0.000000 21 H 2.458765 4.269006 4.890561 4.207509 2.504350 22 H 3.860729 4.533975 4.219242 2.901555 1.747054 23 H 4.549180 3.871830 2.585625 1.746564 2.892850 21 22 23 21 H 0.000000 22 H 2.586598 0.000000 23 H 4.227318 2.279617 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 -0.755161 -0.693060 -0.887248 2 6 0 -0.757242 0.690280 -0.892167 3 6 0 -2.586958 0.002065 0.210165 4 1 0 -0.448896 1.344292 -1.696075 5 1 0 -3.497903 0.003097 -0.414414 6 1 0 -0.451847 -1.347963 -1.692730 7 8 0 -1.800579 -1.143719 -0.083735 8 8 0 -1.796352 1.144923 -0.085736 9 1 0 -2.849327 0.004338 1.271827 10 6 0 0.811883 -0.699441 1.469901 11 6 0 0.818011 0.711968 1.464095 12 6 0 1.109956 1.367303 0.282386 13 6 0 2.083108 0.772014 -0.713540 14 6 0 2.081844 -0.785598 -0.702260 15 6 0 1.096250 -1.365389 0.291467 16 1 0 0.367575 -1.233948 2.305735 17 1 0 0.378054 1.256806 2.295598 18 1 0 0.973389 2.446296 0.228976 19 1 0 1.877227 1.158147 -1.721003 20 1 0 1.887068 -1.185468 -1.706433 21 1 0 0.954686 -2.444193 0.247548 22 1 0 3.084936 -1.145650 -0.435321 23 1 0 3.090347 1.133771 -0.464727 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9528351 0.9986349 0.9271484 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 649.0810778357 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: "\\icnas2.cc.ic.ac.uk\hjk114\3rd Year Labs\ex 2\ex2-ENDO-B3LYP-noeigen.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002548 0.000167 0.001064 Ang= 0.32 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=164757679. 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) = -500.490582812 A.U. after 11 cycles NFock= 11 Conv=0.37D-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 -0.000291497 -0.000029175 -0.000331841 2 6 0.000454853 -0.000047060 0.000069388 3 6 -0.000067269 0.000010884 0.000083896 4 1 -0.000034541 -0.000034501 -0.000066387 5 1 0.000038468 0.000017898 -0.000029745 6 1 0.000055289 -0.000015035 0.000044590 7 8 0.000247823 0.000072564 0.000128084 8 8 -0.000316360 0.000019403 0.000073285 9 1 -0.000020351 -0.000033917 0.000020084 10 6 -0.000058261 -0.000050890 -0.000106375 11 6 0.000058734 -0.000019884 0.000107803 12 6 -0.000157275 0.000082900 -0.000105890 13 6 0.000107824 -0.000028419 -0.000010989 14 6 -0.000133733 -0.000037178 -0.000006223 15 6 0.000145465 0.000058341 0.000127175 16 1 -0.000044243 0.000009361 -0.000022137 17 1 0.000011599 0.000004500 0.000001310 18 1 0.000063921 0.000012558 0.000043958 19 1 0.000001906 -0.000009226 0.000013443 20 1 -0.000008500 -0.000000584 -0.000009424 21 1 -0.000043672 0.000008507 -0.000021167 22 1 0.000009507 -0.000000701 -0.000009691 23 1 -0.000019686 0.000009652 0.000006851 ------------------------------------------------------------------- Cartesian Forces: Max 0.000454853 RMS 0.000106852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000304274 RMS 0.000039714 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 --- -0.03893 0.00029 0.00239 0.00364 0.00453 Eigenvalues --- 0.01344 0.01443 0.01500 0.01601 0.02303 Eigenvalues --- 0.02375 0.02529 0.02834 0.03217 0.03510 Eigenvalues --- 0.03609 0.04080 0.04362 0.04647 0.05188 Eigenvalues --- 0.05189 0.05474 0.07200 0.07204 0.07503 Eigenvalues --- 0.07548 0.07943 0.08524 0.09193 0.09445 Eigenvalues --- 0.09539 0.10108 0.10657 0.10962 0.11803 Eigenvalues --- 0.11868 0.12635 0.14565 0.18601 0.18982 Eigenvalues --- 0.23132 0.25513 0.25788 0.25892 0.28657 Eigenvalues --- 0.29188 0.29885 0.30411 0.31511 0.31911 Eigenvalues --- 0.31970 0.32742 0.33963 0.35267 0.35272 Eigenvalues --- 0.35973 0.36064 0.37274 0.38792 0.39084 Eigenvalues --- 0.41532 0.41595 0.43841 Eigenvectors required to have negative eigenvalues: R7 R4 D4 D2 D23 1 -0.56401 -0.55965 0.17521 -0.17393 -0.15656 D11 R1 D51 D45 D59 1 0.15566 0.12386 -0.11842 0.11682 0.11259 RFO step: Lambda0=2.930325080D-10 Lambda=-7.90422383D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00284173 RMS(Int)= 0.00001092 Iteration 2 RMS(Cart)= 0.00000802 RMS(Int)= 0.00000719 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000719 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61415 -0.00004 0.00000 0.00003 0.00004 2.61419 R2 2.04379 -0.00001 0.00000 -0.00039 -0.00039 2.04340 R3 2.63319 -0.00008 0.00000 -0.00169 -0.00168 2.63150 R4 4.33778 -0.00004 0.00000 0.01569 0.01569 4.35347 R5 2.04324 0.00002 0.00000 0.00040 0.00040 2.04364 R6 2.62990 0.00030 0.00000 0.00293 0.00293 2.63283 R7 4.36046 0.00000 0.00000 -0.01609 -0.01609 4.34438 R8 2.08720 -0.00001 0.00000 -0.00009 -0.00009 2.08711 R9 2.68420 0.00003 0.00000 0.00078 0.00077 2.68497 R10 2.68497 -0.00001 0.00000 -0.00086 -0.00087 2.68410 R11 2.06661 0.00002 0.00000 0.00006 0.00006 2.06667 R12 2.66723 0.00001 0.00000 0.00006 0.00005 2.66728 R13 2.61374 -0.00007 0.00000 -0.00115 -0.00115 2.61259 R14 2.05427 0.00000 0.00000 0.00008 0.00008 2.05434 R15 2.61243 0.00006 0.00000 0.00111 0.00111 2.61354 R16 2.05434 0.00000 0.00000 -0.00010 -0.00010 2.05424 R17 2.86171 0.00005 0.00000 0.00070 0.00070 2.86241 R18 2.05775 0.00000 0.00000 0.00010 0.00010 2.05784 R19 2.94354 0.00002 0.00000 -0.00002 -0.00001 2.94353 R20 2.07566 -0.00002 0.00000 0.00002 0.00002 2.07568 R21 2.07638 -0.00001 0.00000 -0.00021 -0.00021 2.07618 R22 2.86283 -0.00006 0.00000 -0.00077 -0.00077 2.86206 R23 2.07543 0.00001 0.00000 -0.00006 -0.00006 2.07537 R24 2.07620 0.00001 0.00000 0.00020 0.00020 2.07640 R25 2.05780 0.00000 0.00000 -0.00011 -0.00011 2.05769 A1 2.21844 0.00003 0.00000 0.00347 0.00344 2.22187 A2 1.90111 0.00002 0.00000 0.00143 0.00142 1.90253 A3 1.87123 0.00000 0.00000 -0.00415 -0.00415 1.86708 A4 2.03089 0.00001 0.00000 0.00170 0.00167 2.03256 A5 1.54967 -0.00001 0.00000 -0.00445 -0.00444 1.54524 A6 1.78675 -0.00009 0.00000 -0.00345 -0.00345 1.78330 A7 2.22318 -0.00003 0.00000 -0.00313 -0.00317 2.22002 A8 1.90260 -0.00005 0.00000 -0.00169 -0.00170 1.90090 A9 1.86542 0.00002 0.00000 0.00419 0.00419 1.86961 A10 2.03327 0.00005 0.00000 -0.00143 -0.00146 2.03181 A11 1.54101 0.00004 0.00000 0.00521 0.00522 1.54623 A12 1.78583 0.00002 0.00000 0.00221 0.00221 1.78805 A13 1.91809 -0.00001 0.00000 -0.00041 -0.00041 1.91768 A14 1.91815 -0.00001 0.00000 -0.00043 -0.00043 1.91772 A15 1.92954 0.00002 0.00000 0.00041 0.00041 1.92995 A16 1.87307 -0.00004 0.00000 -0.00012 -0.00013 1.87294 A17 1.91279 0.00001 0.00000 -0.00084 -0.00083 1.91195 A18 1.91134 0.00003 0.00000 0.00138 0.00138 1.91272 A19 1.84812 0.00009 0.00000 -0.00044 -0.00044 1.84768 A20 1.84770 -0.00001 0.00000 0.00062 0.00062 1.84832 A21 2.06812 0.00003 0.00000 0.00089 0.00089 2.06900 A22 2.09050 -0.00002 0.00000 -0.00031 -0.00031 2.09019 A23 2.09715 -0.00001 0.00000 -0.00016 -0.00016 2.09699 A24 2.06971 -0.00002 0.00000 -0.00086 -0.00086 2.06885 A25 2.09009 0.00002 0.00000 0.00022 0.00022 2.09031 A26 2.09636 0.00000 0.00000 -0.00001 -0.00001 2.09635 A27 1.69627 -0.00002 0.00000 0.00287 0.00287 1.69913 A28 1.64076 -0.00001 0.00000 0.00142 0.00141 1.64217 A29 1.73582 0.00005 0.00000 0.00160 0.00160 1.73743 A30 2.10776 -0.00002 0.00000 -0.00053 -0.00054 2.10722 A31 2.07735 0.00000 0.00000 -0.00081 -0.00082 2.07653 A32 2.02401 0.00002 0.00000 -0.00106 -0.00107 2.02294 A33 1.96904 -0.00002 0.00000 -0.00016 -0.00016 1.96888 A34 1.92258 0.00000 0.00000 -0.00060 -0.00060 1.92198 A35 1.88677 0.00000 0.00000 0.00026 0.00026 1.88702 A36 1.93695 0.00000 0.00000 -0.00019 -0.00020 1.93675 A37 1.90533 0.00002 0.00000 0.00053 0.00053 1.90586 A38 1.83774 0.00000 0.00000 0.00022 0.00022 1.83796 A39 1.96924 0.00002 0.00000 0.00020 0.00020 1.96944 A40 1.93650 0.00000 0.00000 0.00013 0.00013 1.93663 A41 1.90575 -0.00001 0.00000 -0.00045 -0.00045 1.90530 A42 1.92306 0.00000 0.00000 0.00055 0.00055 1.92361 A43 1.88514 -0.00001 0.00000 -0.00028 -0.00028 1.88485 A44 1.83874 0.00000 0.00000 -0.00021 -0.00021 1.83853 A45 1.70183 -0.00001 0.00000 -0.00338 -0.00338 1.69845 A46 1.64667 -0.00001 0.00000 -0.00137 -0.00137 1.64530 A47 1.73616 -0.00003 0.00000 -0.00129 -0.00129 1.73486 A48 2.10408 0.00003 0.00000 0.00070 0.00069 2.10477 A49 2.07674 -0.00001 0.00000 0.00078 0.00077 2.07751 A50 2.02336 0.00000 0.00000 0.00108 0.00108 2.02444 D1 -0.01017 0.00007 0.00000 0.01856 0.01856 0.00839 D2 2.59019 0.00001 0.00000 0.00573 0.00575 2.59594 D3 -1.77485 0.00002 0.00000 0.00951 0.00953 -1.76532 D4 -2.59311 -0.00004 0.00000 0.00546 0.00544 -2.58767 D5 0.00725 -0.00010 0.00000 -0.00738 -0.00738 -0.00013 D6 1.92539 -0.00009 0.00000 -0.00359 -0.00360 1.92180 D7 1.76876 0.00006 0.00000 0.01077 0.01075 1.77952 D8 -1.91406 0.00000 0.00000 -0.00207 -0.00207 -1.91613 D9 0.00409 0.00002 0.00000 0.00171 0.00171 0.00580 D10 0.17725 0.00008 0.00000 0.00617 0.00617 0.18343 D11 -2.47304 -0.00002 0.00000 -0.00600 -0.00600 -2.47904 D12 2.15467 0.00004 0.00000 0.00044 0.00044 2.15510 D13 0.99278 0.00000 0.00000 -0.00135 -0.00135 0.99143 D14 -1.12986 -0.00003 0.00000 -0.00121 -0.00121 -1.13107 D15 3.10759 -0.00002 0.00000 -0.00179 -0.00179 3.10580 D16 -3.04423 0.00002 0.00000 -0.00024 -0.00024 -3.04447 D17 1.11632 0.00000 0.00000 -0.00011 -0.00010 1.11621 D18 -0.92942 0.00000 0.00000 -0.00068 -0.00068 -0.93010 D19 -1.00661 0.00002 0.00000 0.00016 0.00016 -1.00645 D20 -3.12924 0.00000 0.00000 0.00030 0.00030 -3.12895 D21 1.10820 0.00001 0.00000 -0.00028 -0.00028 1.10792 D22 -0.18862 0.00008 0.00000 0.00531 0.00530 -0.18332 D23 2.47785 0.00000 0.00000 -0.00654 -0.00655 2.47131 D24 -2.15964 0.00006 0.00000 0.00020 0.00020 -2.15943 D25 -0.99982 0.00000 0.00000 -0.00153 -0.00154 -1.00136 D26 1.12450 -0.00002 0.00000 -0.00135 -0.00135 1.12315 D27 -3.11367 0.00000 0.00000 -0.00186 -0.00186 -3.11554 D28 3.03659 0.00002 0.00000 -0.00097 -0.00097 3.03562 D29 -1.12228 0.00000 0.00000 -0.00078 -0.00079 -1.12306 D30 0.92274 0.00002 0.00000 -0.00129 -0.00130 0.92144 D31 0.99860 -0.00004 0.00000 -0.00086 -0.00086 0.99774 D32 3.12292 -0.00006 0.00000 -0.00068 -0.00067 3.12225 D33 -1.11525 -0.00004 0.00000 -0.00119 -0.00119 -1.11643 D34 1.79289 -0.00008 0.00000 -0.00368 -0.00368 1.78921 D35 -0.29240 -0.00004 0.00000 -0.00286 -0.00286 -0.29525 D36 -2.36656 -0.00006 0.00000 -0.00397 -0.00397 -2.37053 D37 -1.78853 0.00000 0.00000 -0.00063 -0.00063 -1.78916 D38 0.29672 -0.00005 0.00000 -0.00144 -0.00144 0.29527 D39 2.37181 -0.00003 0.00000 -0.00175 -0.00176 2.37005 D40 -0.00189 0.00004 0.00000 0.00674 0.00674 0.00484 D41 2.89239 0.00002 0.00000 0.00384 0.00384 2.89623 D42 -2.89454 0.00003 0.00000 0.00486 0.00486 -2.88968 D43 -0.00026 0.00001 0.00000 0.00197 0.00197 0.00171 D44 -1.15263 -0.00003 0.00000 -0.00102 -0.00102 -1.15365 D45 0.58553 -0.00004 0.00000 -0.00459 -0.00459 0.58094 D46 -2.98938 0.00000 0.00000 0.00234 0.00234 -2.98703 D47 1.73904 -0.00003 0.00000 0.00084 0.00084 1.73988 D48 -2.80598 -0.00003 0.00000 -0.00273 -0.00273 -2.80871 D49 -0.09771 0.00001 0.00000 0.00420 0.00420 -0.09350 D50 1.15148 -0.00004 0.00000 -0.00077 -0.00077 1.15072 D51 -0.57706 -0.00001 0.00000 -0.00411 -0.00411 -0.58116 D52 2.98462 0.00000 0.00000 0.00263 0.00263 2.98726 D53 -1.74189 -0.00002 0.00000 0.00211 0.00211 -1.73978 D54 2.81276 0.00001 0.00000 -0.00123 -0.00123 2.81153 D55 0.09125 0.00002 0.00000 0.00551 0.00551 0.09677 D56 -1.21826 0.00003 0.00000 -0.00466 -0.00466 -1.22292 D57 0.95684 0.00002 0.00000 -0.00549 -0.00549 0.95135 D58 2.95626 0.00002 0.00000 -0.00540 -0.00540 2.95086 D59 0.54137 0.00000 0.00000 -0.00051 -0.00051 0.54086 D60 2.71647 -0.00001 0.00000 -0.00134 -0.00134 2.71513 D61 -1.56730 -0.00001 0.00000 -0.00124 -0.00124 -1.56854 D62 -3.00811 -0.00002 0.00000 -0.00700 -0.00700 -3.01511 D63 -0.83301 -0.00003 0.00000 -0.00783 -0.00783 -0.84084 D64 1.16641 -0.00003 0.00000 -0.00774 -0.00774 1.15867 D65 0.01125 -0.00002 0.00000 0.00221 0.00221 0.01346 D66 2.17891 -0.00001 0.00000 0.00319 0.00319 2.18210 D67 -2.08515 -0.00001 0.00000 0.00275 0.00275 -2.08240 D68 -2.15598 -0.00001 0.00000 0.00327 0.00327 -2.15271 D69 0.01169 0.00000 0.00000 0.00425 0.00425 0.01593 D70 2.03081 0.00000 0.00000 0.00380 0.00380 2.03462 D71 2.10929 -0.00002 0.00000 0.00280 0.00280 2.11208 D72 -2.00623 -0.00001 0.00000 0.00378 0.00378 -2.00246 D73 0.01289 -0.00001 0.00000 0.00333 0.00333 0.01623 D74 1.20891 0.00002 0.00000 -0.00476 -0.00476 1.20416 D75 -0.56022 0.00003 0.00000 -0.00007 -0.00007 -0.56029 D76 3.00206 -0.00001 0.00000 -0.00672 -0.00672 2.99534 D77 -0.96611 0.00001 0.00000 -0.00550 -0.00550 -0.97161 D78 -2.73524 0.00002 0.00000 -0.00081 -0.00081 -2.73605 D79 0.82704 -0.00002 0.00000 -0.00746 -0.00746 0.81957 D80 -2.96608 0.00001 0.00000 -0.00539 -0.00539 -2.97146 D81 1.54797 0.00002 0.00000 -0.00069 -0.00069 1.54728 D82 -1.17293 -0.00002 0.00000 -0.00735 -0.00735 -1.18028 Item Value Threshold Converged? Maximum Force 0.000304 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.010776 0.001800 NO RMS Displacement 0.002841 0.001200 NO Predicted change in Energy=-3.961247D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.716580 -0.687648 -0.876012 2 6 0 -0.716225 0.695704 -0.868951 3 6 0 -2.578360 -0.002019 0.174370 4 1 0 -0.390372 1.353488 -1.663100 5 1 0 -3.470051 0.001301 -0.477313 6 1 0 -0.384890 -1.339002 -1.672866 7 8 0 -1.781203 -1.144844 -0.103553 8 8 0 -1.781847 1.143619 -0.091185 9 1 0 -2.872154 -0.008212 1.227787 10 6 0 0.782449 -0.706260 1.528603 11 6 0 0.786651 0.705197 1.529598 12 6 0 1.108809 1.365759 0.358006 13 6 0 2.112788 0.777247 -0.611564 14 6 0 2.118504 -0.780369 -0.603543 15 6 0 1.106202 -1.367041 0.358164 16 1 0 0.313069 -1.245038 2.347878 17 1 0 0.321936 1.245680 2.350339 18 1 0 0.974384 2.445185 0.306885 19 1 0 1.932551 1.164437 -1.623535 20 1 0 1.957281 -1.179038 -1.614085 21 1 0 0.965737 -2.445464 0.303944 22 1 0 3.114777 -1.135922 -0.306312 23 1 0 3.110772 1.143617 -0.334318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383369 0.000000 3 C 2.244908 2.245636 0.000000 4 H 2.211822 1.081450 3.162434 0.000000 5 H 2.866219 2.866902 1.104452 3.566359 0.000000 6 H 1.081322 2.212711 3.164035 2.692514 3.569871 7 O 1.392531 2.260006 1.420827 3.257033 2.074983 8 O 2.259266 1.393233 1.420365 2.109778 2.074612 9 H 3.087734 3.088663 1.093636 4.046072 1.806913 10 C 2.833656 3.155914 3.691198 3.975555 4.754797 11 C 3.160171 2.830507 3.695957 3.463956 4.758432 12 C 3.011864 2.298944 3.936972 2.516458 4.850304 13 C 3.197057 2.841869 4.819940 2.775535 5.638103 14 C 2.849656 3.207011 4.824055 3.459836 5.644368 15 C 2.303758 3.013631 3.933581 3.704932 4.848966 16 H 3.429916 3.895370 3.824865 4.830643 4.883345 17 H 3.902000 3.426963 3.834489 4.077584 4.891140 18 H 3.751432 2.702117 4.316058 2.633477 5.132303 19 H 3.317666 2.793765 4.994136 2.330939 5.644007 20 H 2.817046 3.349256 5.015574 3.453631 5.669337 21 H 2.704146 3.751215 4.306720 4.487798 5.125743 22 H 3.899334 4.283456 5.824827 4.508227 6.684495 23 H 4.277334 3.890034 5.825587 3.750696 6.680760 6 7 8 9 10 6 H 0.000000 7 O 2.109533 0.000000 8 O 3.258314 2.288496 0.000000 9 H 4.046143 2.062662 2.062807 0.000000 10 C 3.465897 3.070603 3.552658 3.732813 0.000000 11 C 3.975806 3.561420 3.068605 3.739907 1.411464 12 C 3.697473 3.855947 2.933770 4.300277 2.402097 13 C 3.441405 4.372148 3.946290 5.371202 2.924194 14 C 2.778939 3.948486 4.379152 5.371840 2.517256 15 C 2.519766 2.932518 3.853071 4.293015 1.382525 16 H 4.081955 3.225760 4.005419 3.595829 1.087112 17 H 4.833876 4.019873 3.224493 3.610344 2.167347 18 H 4.481865 4.544230 3.073979 4.654361 3.385415 19 H 3.411770 4.629805 4.018119 5.708795 3.841642 20 H 2.348363 4.032262 4.657793 5.724553 3.388249 21 H 2.637466 3.066487 4.537274 4.639299 2.134998 22 H 3.762497 4.900185 5.405508 6.282399 2.998546 23 H 4.491633 5.405712 4.898656 6.289856 3.509075 11 12 13 14 15 11 C 0.000000 12 C 1.383025 0.000000 13 C 2.519604 1.514724 0.000000 14 C 2.920792 2.559282 1.557647 0.000000 15 C 2.401779 2.732802 2.559602 1.514536 0.000000 16 H 2.167321 3.377729 4.010851 3.490902 2.145439 17 H 1.087059 2.145455 3.492771 4.007237 3.377891 18 H 2.134907 1.088964 2.218452 3.541481 3.814849 19 H 3.386183 2.155362 1.098402 2.203913 3.319392 20 H 3.847526 3.329420 2.203697 1.098237 2.156257 21 H 3.385405 3.814291 3.541150 2.219222 1.088883 22 H 3.490051 3.274697 2.181141 1.098784 2.128220 23 H 3.011300 2.129910 1.098665 2.181468 3.286524 16 17 18 19 20 16 H 0.000000 17 H 2.490735 0.000000 18 H 4.268575 2.457682 0.000000 19 H 4.919392 4.288630 2.506974 0.000000 20 H 4.290098 4.926486 4.217962 2.343624 0.000000 21 H 2.458590 4.269280 4.890657 4.204913 2.503164 22 H 3.860855 4.530981 4.216826 2.902480 1.746976 23 H 4.552690 3.872390 2.582513 1.746631 2.891898 21 22 23 21 H 0.000000 22 H 2.589534 0.000000 23 H 4.229664 2.279715 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 -0.755918 -0.689273 -0.892621 2 6 0 -0.755663 0.694089 -0.887935 3 6 0 -2.586715 -0.002163 0.209956 4 1 0 -0.453041 1.350568 -1.692291 5 1 0 -3.496867 -0.000110 -0.415690 6 1 0 -0.447252 -1.341935 -1.697615 7 8 0 -1.797672 -1.145327 -0.088938 8 8 0 -1.798460 1.143154 -0.080463 9 1 0 -2.849942 -0.006602 1.271432 10 6 0 0.811982 -0.703512 1.467696 11 6 0 0.815902 0.707945 1.466160 12 6 0 1.103921 1.366554 0.284620 13 6 0 2.079590 0.776553 -0.712553 14 6 0 2.085877 -0.781045 -0.702042 15 6 0 1.101919 -1.366242 0.289518 16 1 0 0.366593 -1.240966 2.301112 17 1 0 0.374981 1.249754 2.299064 18 1 0 0.967838 2.445868 0.235564 19 1 0 1.870097 1.161979 -1.719552 20 1 0 1.895604 -1.181472 -1.706821 21 1 0 0.960183 -2.444780 0.241222 22 1 0 3.090402 -1.135920 -0.433121 23 1 0 3.085088 1.143568 -0.464890 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9529118 0.9988490 0.9273243 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 649.0999705640 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: "\\icnas2.cc.ic.ac.uk\hjk114\3rd Year Labs\ex 2\ex2-ENDO-B3LYP-noeigen.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001591 0.000132 -0.000806 Ang= -0.20 deg. Keep R1 ints in memory in canonical form, NReq=164757679. 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) = -500.490583451 A.U. after 9 cycles NFock= 9 Conv=0.57D-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 0.000188013 0.000017505 0.000098571 2 6 -0.000393984 -0.000028052 -0.000056391 3 6 0.000019866 -0.000101911 -0.000106719 4 1 0.000054487 0.000009350 0.000036691 5 1 -0.000037928 -0.000030775 0.000015154 6 1 -0.000052895 0.000021280 -0.000038172 7 8 -0.000052881 0.000053554 0.000035256 8 8 0.000285485 0.000029129 0.000024010 9 1 0.000004065 0.000034298 -0.000008833 10 6 -0.000032844 0.000031579 0.000109118 11 6 0.000007612 0.000034084 -0.000134580 12 6 0.000044767 -0.000018241 0.000125184 13 6 -0.000059989 -0.000004477 -0.000010451 14 6 0.000062515 -0.000007884 0.000010663 15 6 -0.000037935 -0.000020607 -0.000099397 16 1 0.000000442 0.000007099 -0.000006226 17 1 0.000003511 0.000005728 0.000008551 18 1 -0.000044463 -0.000010268 -0.000018577 19 1 0.000036352 0.000004129 -0.000001319 20 1 -0.000040035 0.000003899 -0.000004675 21 1 0.000044472 -0.000012616 0.000028728 22 1 -0.000002312 -0.000009424 -0.000044245 23 1 0.000003680 -0.000007380 0.000037660 ------------------------------------------------------------------- Cartesian Forces: Max 0.000393984 RMS 0.000077324 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000200977 RMS 0.000027224 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 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03894 0.00018 0.00329 0.00388 0.00523 Eigenvalues --- 0.01346 0.01443 0.01498 0.01602 0.02303 Eigenvalues --- 0.02388 0.02529 0.02834 0.03216 0.03542 Eigenvalues --- 0.03625 0.04080 0.04362 0.04649 0.05189 Eigenvalues --- 0.05189 0.05475 0.07200 0.07202 0.07504 Eigenvalues --- 0.07546 0.07947 0.08524 0.09195 0.09475 Eigenvalues --- 0.09545 0.10132 0.10658 0.10969 0.11803 Eigenvalues --- 0.11868 0.12645 0.14569 0.18600 0.18982 Eigenvalues --- 0.23131 0.25513 0.25812 0.25893 0.28657 Eigenvalues --- 0.29238 0.29885 0.30411 0.31512 0.31911 Eigenvalues --- 0.31973 0.32748 0.33969 0.35267 0.35272 Eigenvalues --- 0.35974 0.36065 0.37315 0.38792 0.39092 Eigenvalues --- 0.41575 0.41596 0.43841 Eigenvectors required to have negative eigenvalues: R7 R4 D2 D4 D11 1 -0.56175 -0.56166 -0.17523 0.17403 0.15649 D23 R1 D51 D45 D59 1 -0.15578 0.12384 -0.11791 0.11739 0.11321 RFO step: Lambda0=9.188746892D-09 Lambda=-7.27673979D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01259121 RMS(Int)= 0.00009308 Iteration 2 RMS(Cart)= 0.00011919 RMS(Int)= 0.00002497 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002497 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61419 -0.00003 0.00000 -0.00002 -0.00004 2.61415 R2 2.04340 0.00000 0.00000 0.00005 0.00005 2.04346 R3 2.63150 0.00000 0.00000 -0.00096 -0.00097 2.63054 R4 4.35347 -0.00001 0.00000 0.00058 0.00058 4.35405 R5 2.04364 0.00000 0.00000 -0.00013 -0.00013 2.04351 R6 2.63283 -0.00020 0.00000 0.00009 0.00008 2.63291 R7 4.34438 0.00001 0.00000 0.00141 0.00140 4.34578 R8 2.08711 0.00002 0.00000 -0.00016 -0.00016 2.08695 R9 2.68497 -0.00007 0.00000 0.00101 0.00102 2.68600 R10 2.68410 0.00006 0.00000 -0.00071 -0.00069 2.68341 R11 2.06667 -0.00001 0.00000 0.00008 0.00008 2.06675 R12 2.66728 0.00000 0.00000 0.00003 0.00003 2.66731 R13 2.61259 0.00008 0.00000 0.00021 0.00022 2.61281 R14 2.05434 -0.00001 0.00000 0.00000 0.00000 2.05434 R15 2.61354 -0.00010 0.00000 -0.00017 -0.00017 2.61337 R16 2.05424 0.00001 0.00000 0.00005 0.00005 2.05430 R17 2.86241 0.00000 0.00000 -0.00002 -0.00002 2.86239 R18 2.05784 0.00000 0.00000 -0.00011 -0.00011 2.05773 R19 2.94353 0.00000 0.00000 -0.00004 -0.00003 2.94350 R20 2.07568 0.00000 0.00000 -0.00028 -0.00028 2.07540 R21 2.07618 0.00001 0.00000 0.00009 0.00009 2.07627 R22 2.86206 0.00001 0.00000 0.00004 0.00005 2.86211 R23 2.07537 0.00001 0.00000 0.00030 0.00030 2.07567 R24 2.07640 -0.00001 0.00000 -0.00010 -0.00010 2.07630 R25 2.05769 0.00001 0.00000 0.00010 0.00010 2.05779 A1 2.22187 -0.00001 0.00000 -0.00062 -0.00063 2.22124 A2 1.90253 -0.00001 0.00000 -0.00014 -0.00013 1.90239 A3 1.86708 0.00002 0.00000 -0.00016 -0.00022 1.86686 A4 2.03256 0.00001 0.00000 -0.00044 -0.00044 2.03212 A5 1.54524 0.00002 0.00000 -0.00259 -0.00257 1.54267 A6 1.78330 -0.00001 0.00000 0.00568 0.00571 1.78901 A7 2.22002 0.00000 0.00000 0.00047 0.00046 2.22048 A8 1.90090 0.00005 0.00000 0.00075 0.00075 1.90165 A9 1.86961 -0.00002 0.00000 0.00011 0.00006 1.86967 A10 2.03181 -0.00001 0.00000 -0.00074 -0.00074 2.03107 A11 1.54623 0.00000 0.00000 0.00130 0.00132 1.54756 A12 1.78805 -0.00006 0.00000 -0.00275 -0.00272 1.78533 A13 1.91768 0.00001 0.00000 0.00011 0.00012 1.91780 A14 1.91772 0.00005 0.00000 -0.00035 -0.00034 1.91738 A15 1.92995 -0.00002 0.00000 -0.00031 -0.00031 1.92964 A16 1.87294 0.00000 0.00000 0.00061 0.00061 1.87355 A17 1.91195 0.00000 0.00000 -0.00070 -0.00071 1.91125 A18 1.91272 -0.00004 0.00000 0.00065 0.00065 1.91338 A19 1.84768 -0.00003 0.00000 0.00066 0.00064 1.84832 A20 1.84832 -0.00002 0.00000 0.00077 0.00073 1.84905 A21 2.06900 -0.00003 0.00000 0.00043 0.00040 2.06940 A22 2.09019 0.00001 0.00000 -0.00008 -0.00007 2.09013 A23 2.09699 0.00002 0.00000 -0.00074 -0.00073 2.09627 A24 2.06885 0.00003 0.00000 -0.00040 -0.00043 2.06842 A25 2.09031 -0.00001 0.00000 0.00014 0.00016 2.09047 A26 2.09635 -0.00002 0.00000 0.00086 0.00088 2.09723 A27 1.69913 0.00000 0.00000 0.00187 0.00189 1.70102 A28 1.64217 0.00000 0.00000 0.00359 0.00356 1.64574 A29 1.73743 -0.00002 0.00000 -0.00303 -0.00301 1.73441 A30 2.10722 0.00001 0.00000 -0.00305 -0.00309 2.10413 A31 2.07653 -0.00001 0.00000 0.00084 0.00084 2.07737 A32 2.02294 0.00000 0.00000 0.00114 0.00118 2.02412 A33 1.96888 0.00002 0.00000 0.00046 0.00032 1.96920 A34 1.92198 0.00000 0.00000 0.00131 0.00136 1.92334 A35 1.88702 -0.00001 0.00000 -0.00192 -0.00188 1.88514 A36 1.93675 -0.00001 0.00000 -0.00020 -0.00017 1.93658 A37 1.90586 -0.00001 0.00000 -0.00043 -0.00038 1.90548 A38 1.83796 0.00000 0.00000 0.00073 0.00071 1.83866 A39 1.96944 -0.00003 0.00000 -0.00021 -0.00034 1.96910 A40 1.93663 0.00001 0.00000 0.00024 0.00028 1.93691 A41 1.90530 0.00001 0.00000 0.00021 0.00026 1.90556 A42 1.92361 0.00000 0.00000 -0.00124 -0.00120 1.92242 A43 1.88485 0.00002 0.00000 0.00174 0.00178 1.88663 A44 1.83853 -0.00001 0.00000 -0.00071 -0.00073 1.83780 A45 1.69845 -0.00002 0.00000 -0.00078 -0.00076 1.69769 A46 1.64530 0.00001 0.00000 -0.00408 -0.00411 1.64119 A47 1.73486 0.00002 0.00000 0.00249 0.00250 1.73736 A48 2.10477 0.00000 0.00000 0.00285 0.00281 2.10758 A49 2.07751 0.00000 0.00000 -0.00058 -0.00058 2.07694 A50 2.02444 -0.00001 0.00000 -0.00126 -0.00122 2.02322 D1 0.00839 -0.00006 0.00000 -0.00927 -0.00927 -0.00088 D2 2.59594 0.00001 0.00000 -0.00857 -0.00856 2.58738 D3 -1.76532 -0.00004 0.00000 -0.01134 -0.01132 -1.77664 D4 -2.58767 -0.00003 0.00000 -0.00678 -0.00679 -2.59446 D5 -0.00013 0.00004 0.00000 -0.00608 -0.00608 -0.00621 D6 1.92180 -0.00001 0.00000 -0.00885 -0.00883 1.91296 D7 1.77952 -0.00002 0.00000 -0.01317 -0.01319 1.76633 D8 -1.91613 0.00005 0.00000 -0.01246 -0.01248 -1.92860 D9 0.00580 -0.00001 0.00000 -0.01524 -0.01523 -0.00943 D10 0.18343 -0.00001 0.00000 0.00017 0.00017 0.18360 D11 -2.47904 0.00002 0.00000 0.00243 0.00243 -2.47660 D12 2.15510 0.00001 0.00000 0.00258 0.00254 2.15765 D13 0.99143 -0.00001 0.00000 0.01296 0.01297 1.00440 D14 -1.13107 -0.00001 0.00000 0.01098 0.01102 -1.12004 D15 3.10580 0.00000 0.00000 0.01277 0.01278 3.11859 D16 -3.04447 -0.00001 0.00000 0.01130 0.01130 -3.03317 D17 1.11621 -0.00001 0.00000 0.00932 0.00935 1.12557 D18 -0.93010 0.00000 0.00000 0.01111 0.01111 -0.91899 D19 -1.00645 0.00001 0.00000 0.01071 0.01071 -0.99573 D20 -3.12895 0.00001 0.00000 0.00873 0.00877 -3.12018 D21 1.10792 0.00001 0.00000 0.01052 0.01053 1.11845 D22 -0.18332 -0.00005 0.00000 0.00931 0.00931 -0.17401 D23 2.47131 0.00001 0.00000 0.01030 0.01030 2.48160 D24 -2.15943 -0.00002 0.00000 0.01018 0.01022 -2.14921 D25 -1.00136 -0.00001 0.00000 0.01343 0.01342 -0.98794 D26 1.12315 -0.00001 0.00000 0.01132 0.01128 1.13443 D27 -3.11554 0.00000 0.00000 0.01280 0.01279 -3.10275 D28 3.03562 -0.00001 0.00000 0.01241 0.01242 3.04803 D29 -1.12306 0.00000 0.00000 0.01031 0.01028 -1.11279 D30 0.92144 0.00000 0.00000 0.01179 0.01178 0.93322 D31 0.99774 0.00001 0.00000 0.01310 0.01309 1.01083 D32 3.12225 0.00002 0.00000 0.01099 0.01095 3.13320 D33 -1.11643 0.00002 0.00000 0.01247 0.01246 -1.10398 D34 1.78921 0.00004 0.00000 0.00556 0.00556 1.79477 D35 -0.29525 -0.00002 0.00000 0.00556 0.00555 -0.28971 D36 -2.37053 0.00003 0.00000 0.00480 0.00480 -2.36572 D37 -1.78916 0.00001 0.00000 -0.00956 -0.00956 -1.79872 D38 0.29527 0.00005 0.00000 -0.00926 -0.00925 0.28602 D39 2.37005 0.00003 0.00000 -0.00938 -0.00938 2.36067 D40 0.00484 -0.00001 0.00000 -0.00850 -0.00850 -0.00366 D41 2.89623 0.00000 0.00000 -0.00567 -0.00567 2.89056 D42 -2.88968 0.00000 0.00000 -0.00662 -0.00662 -2.89630 D43 0.00171 0.00000 0.00000 -0.00379 -0.00379 -0.00208 D44 -1.15365 0.00000 0.00000 0.00354 0.00357 -1.15009 D45 0.58094 0.00000 0.00000 -0.00112 -0.00114 0.57980 D46 -2.98703 -0.00001 0.00000 0.00125 0.00125 -2.98579 D47 1.73988 0.00000 0.00000 0.00176 0.00178 1.74165 D48 -2.80871 0.00000 0.00000 -0.00291 -0.00293 -2.81164 D49 -0.09350 -0.00001 0.00000 -0.00054 -0.00054 -0.09405 D50 1.15072 0.00001 0.00000 0.00301 0.00299 1.15370 D51 -0.58116 0.00001 0.00000 -0.00172 -0.00170 -0.58286 D52 2.98726 -0.00001 0.00000 0.00082 0.00083 2.98808 D53 -1.73978 0.00001 0.00000 0.00027 0.00025 -1.73952 D54 2.81153 0.00000 0.00000 -0.00446 -0.00444 2.80709 D55 0.09677 -0.00002 0.00000 -0.00191 -0.00191 0.09485 D56 -1.22292 0.00000 0.00000 0.01839 0.01841 -1.20451 D57 0.95135 0.00001 0.00000 0.01946 0.01947 0.97081 D58 2.95086 0.00000 0.00000 0.01996 0.01998 2.97084 D59 0.54086 0.00000 0.00000 0.02225 0.02225 0.56311 D60 2.71513 0.00001 0.00000 0.02332 0.02330 2.73843 D61 -1.56854 0.00000 0.00000 0.02381 0.02382 -1.54473 D62 -3.01511 0.00002 0.00000 0.01975 0.01976 -2.99535 D63 -0.84084 0.00002 0.00000 0.02082 0.02081 -0.82003 D64 1.15867 0.00002 0.00000 0.02131 0.02133 1.18000 D65 0.01346 0.00000 0.00000 -0.02977 -0.02977 -0.01631 D66 2.18210 -0.00001 0.00000 -0.03137 -0.03139 2.15071 D67 -2.08240 -0.00001 0.00000 -0.03197 -0.03197 -2.11437 D68 -2.15271 -0.00001 0.00000 -0.03168 -0.03166 -2.18437 D69 0.01593 -0.00002 0.00000 -0.03329 -0.03329 -0.01735 D70 2.03462 -0.00002 0.00000 -0.03389 -0.03386 2.00075 D71 2.11208 -0.00001 0.00000 -0.03219 -0.03220 2.07989 D72 -2.00246 -0.00002 0.00000 -0.03380 -0.03382 -2.03628 D73 0.01623 -0.00002 0.00000 -0.03440 -0.03440 -0.01817 D74 1.20416 -0.00001 0.00000 0.01883 0.01882 1.22297 D75 -0.56029 0.00001 0.00000 0.02172 0.02172 -0.53856 D76 2.99534 0.00002 0.00000 0.01930 0.01929 3.01463 D77 -0.97161 0.00000 0.00000 0.01962 0.01962 -0.95199 D78 -2.73605 0.00002 0.00000 0.02251 0.02253 -2.71352 D79 0.81957 0.00002 0.00000 0.02009 0.02009 0.83967 D80 -2.97146 -0.00001 0.00000 0.02016 0.02014 -2.95133 D81 1.54728 0.00001 0.00000 0.02305 0.02304 1.57033 D82 -1.18028 0.00002 0.00000 0.02062 0.02061 -1.15967 Item Value Threshold Converged? Maximum Force 0.000201 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.058131 0.001800 NO RMS Displacement 0.012593 0.001200 NO Predicted change in Energy=-3.716444D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.718372 -0.695856 -0.870191 2 6 0 -0.714511 0.687467 -0.877054 3 6 0 -2.578260 0.005367 0.174449 4 1 0 -0.382240 1.336751 -1.675432 5 1 0 -3.473284 0.001176 -0.472501 6 1 0 -0.390656 -1.355510 -1.661884 7 8 0 -1.783302 -1.142211 -0.092752 8 8 0 -1.782937 1.146875 -0.109837 9 1 0 -2.866866 0.012147 1.229339 10 6 0 0.787847 -0.707504 1.529364 11 6 0 0.780845 0.703959 1.529332 12 6 0 1.102697 1.365663 0.358406 13 6 0 2.117494 0.781350 -0.602385 14 6 0 2.113636 -0.776247 -0.611866 15 6 0 1.111729 -1.367111 0.358164 16 1 0 0.324748 -1.249321 2.350206 17 1 0 0.310783 1.241492 2.349000 18 1 0 0.961101 2.443996 0.304886 19 1 0 1.956869 1.180736 -1.612760 20 1 0 1.933516 -1.162859 -1.624072 21 1 0 0.978159 -2.446560 0.305935 22 1 0 3.112402 -1.141392 -0.335552 23 1 0 3.112831 1.137967 -0.303556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383346 0.000000 3 C 2.245477 2.245991 0.000000 4 H 2.211988 1.081379 3.164987 0.000000 5 H 2.869416 2.871496 1.104369 3.575662 0.000000 6 H 1.081351 2.212374 3.163813 2.692308 3.571810 7 O 1.392020 2.259462 1.421369 3.257776 2.075472 8 O 2.259888 1.393273 1.419999 2.109287 2.073987 9 H 3.086311 3.086354 1.093678 4.045447 1.806688 10 C 2.833143 3.161309 3.697926 3.977286 4.760980 11 C 3.156714 2.833205 3.688810 3.467521 4.753825 12 C 3.012575 2.299686 3.928573 2.518407 4.846838 13 C 3.208737 2.846841 4.822418 2.776431 5.646444 14 C 2.844902 3.195497 4.821110 3.438798 5.642471 15 C 2.304063 3.013670 3.941251 3.698422 4.856393 16 H 3.430070 3.904666 3.838700 4.836669 4.894534 17 H 3.895596 3.430101 3.821419 4.084777 4.880411 18 H 3.749681 2.700009 4.300115 2.636706 5.122057 19 H 3.351109 2.814401 5.014280 2.345144 5.672576 20 H 2.796237 3.315688 4.995553 3.407846 5.649299 21 H 2.706743 3.753229 4.321731 4.482181 5.139331 22 H 3.893478 4.275887 5.827416 4.488763 6.685467 23 H 4.285103 3.896203 5.822352 3.759931 6.685637 6 7 8 9 10 6 H 0.000000 7 O 2.108823 0.000000 8 O 3.257181 2.289150 0.000000 9 H 4.044907 2.062663 2.062984 0.000000 10 C 3.463069 3.071000 3.568562 3.736956 0.000000 11 C 3.974630 3.551669 3.075066 3.724835 1.411480 12 C 3.703574 3.849931 2.931553 4.283452 2.401728 13 C 3.461145 4.379043 3.948363 5.365699 2.920446 14 C 2.776610 3.948359 4.374210 5.368147 2.519387 15 C 2.517516 2.938555 3.862414 4.300060 1.382639 16 H 4.076757 3.228528 4.029380 3.610270 1.087110 17 H 4.829454 4.003671 3.230866 3.586417 2.167482 18 H 4.486833 4.533293 3.063374 4.628373 3.385456 19 H 3.456275 4.657832 4.030642 5.719402 3.847728 20 H 2.332449 4.019963 4.630313 5.706685 3.385863 21 H 2.633696 3.079926 4.550747 4.656408 2.134787 22 H 3.751855 4.901721 5.408461 6.287382 3.011599 23 H 4.509646 5.405162 4.899607 6.274872 3.488683 11 12 13 14 15 11 C 0.000000 12 C 1.382934 0.000000 13 C 2.517307 1.514713 0.000000 14 C 2.924392 2.559532 1.557631 0.000000 15 C 2.402175 2.732789 2.559317 1.514561 0.000000 16 H 2.167294 3.377960 4.006914 3.492533 2.145098 17 H 1.087086 2.145928 3.490932 4.011019 3.377832 18 H 2.135296 1.088905 2.219184 3.541008 3.814454 19 H 3.388671 2.156225 1.098256 2.203667 3.330215 20 H 3.841563 3.318720 2.204005 1.098396 2.155531 21 H 3.385469 3.814618 3.541544 2.218470 1.088936 22 H 3.509881 3.287220 2.181279 1.098732 2.129526 23 H 2.997665 2.128539 1.098714 2.181207 3.273790 16 17 18 19 20 16 H 0.000000 17 H 2.490853 0.000000 18 H 4.269528 2.459131 0.000000 19 H 4.926875 4.290552 2.502948 0.000000 20 H 4.288414 4.919295 4.204268 2.343739 0.000000 21 H 2.457514 4.268634 4.890586 4.218595 2.507094 22 H 3.872461 4.553463 4.230043 2.891158 1.746573 23 H 4.529349 3.859824 2.589567 1.747024 2.903162 21 22 23 21 H 0.000000 22 H 2.582626 0.000000 23 H 4.216295 2.279584 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 -0.757145 -0.691655 -0.890852 2 6 0 -0.755294 0.691689 -0.889398 3 6 0 -2.586083 0.000471 0.212830 4 1 0 -0.447741 1.346285 -1.693323 5 1 0 -3.499930 -0.001135 -0.407261 6 1 0 -0.452237 -1.346018 -1.695935 7 8 0 -1.797920 -1.144288 -0.084855 8 8 0 -1.801049 1.144858 -0.087996 9 1 0 -2.843226 0.000438 1.275849 10 6 0 0.819725 -0.715586 1.462785 11 6 0 0.810883 0.695839 1.471561 12 6 0 1.096936 1.365095 0.295645 13 6 0 2.083497 0.788114 -0.698410 14 6 0 2.081392 -0.769401 -0.717263 15 6 0 1.109523 -1.367611 0.278484 16 1 0 0.381929 -1.263048 2.293705 17 1 0 0.364683 1.227703 2.308091 18 1 0 0.952405 2.443520 0.252926 19 1 0 1.892400 1.193369 -1.701116 20 1 0 1.871779 -1.150147 -1.726008 21 1 0 0.975869 -2.446923 0.223669 22 1 0 3.088402 -1.134727 -0.472970 23 1 0 3.086808 1.144395 -0.427113 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9522155 0.9983905 0.9270109 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 649.0240641398 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: "\\icnas2.cc.ic.ac.uk\hjk114\3rd Year Labs\ex 2\ex2-ENDO-B3LYP-noeigen.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.003103 -0.000201 -0.000600 Ang= -0.36 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=164757679. 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) = -500.490581801 A.U. after 11 cycles NFock= 11 Conv=0.55D-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 0.000191258 0.000066245 -0.000179754 2 6 -0.000319744 -0.000056320 0.000006422 3 6 -0.000069000 -0.000384443 -0.000076853 4 1 -0.000036729 -0.000018512 -0.000022641 5 1 -0.000053086 -0.000070127 0.000002315 6 1 0.000066048 0.000009921 0.000009948 7 8 -0.000186694 0.000272200 0.000133887 8 8 0.000503663 0.000160221 0.000108703 9 1 -0.000013730 0.000053094 0.000003559 10 6 -0.000063101 0.000016766 0.000075327 11 6 0.000037243 0.000049828 -0.000117750 12 6 -0.000037706 -0.000042434 0.000067950 13 6 -0.000048359 0.000014978 -0.000003310 14 6 0.000031119 -0.000004675 -0.000011332 15 6 0.000027878 -0.000058116 -0.000005007 16 1 -0.000015991 0.000002401 -0.000014192 17 1 -0.000014595 -0.000003511 -0.000003615 18 1 0.000020663 0.000000493 0.000031075 19 1 -0.000015224 -0.000018767 -0.000000566 20 1 0.000005707 -0.000012269 -0.000003687 21 1 -0.000007170 -0.000005663 0.000006874 22 1 -0.000009292 0.000009517 0.000001883 23 1 0.000006842 0.000019171 -0.000009235 ------------------------------------------------------------------- Cartesian Forces: Max 0.000503663 RMS 0.000109002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000261811 RMS 0.000045019 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 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03891 0.00067 0.00231 0.00408 0.00523 Eigenvalues --- 0.01344 0.01446 0.01494 0.01605 0.02302 Eigenvalues --- 0.02435 0.02541 0.02844 0.03213 0.03550 Eigenvalues --- 0.03638 0.04080 0.04362 0.04660 0.05188 Eigenvalues --- 0.05192 0.05475 0.07190 0.07217 0.07506 Eigenvalues --- 0.07545 0.07946 0.08525 0.09183 0.09522 Eigenvalues --- 0.09679 0.10138 0.10657 0.11008 0.11804 Eigenvalues --- 0.11868 0.12687 0.14573 0.18606 0.18982 Eigenvalues --- 0.23209 0.25514 0.25835 0.25893 0.28657 Eigenvalues --- 0.29339 0.29886 0.30412 0.31512 0.31912 Eigenvalues --- 0.31984 0.32751 0.33974 0.35268 0.35272 Eigenvalues --- 0.35974 0.36065 0.37408 0.38793 0.39111 Eigenvalues --- 0.41575 0.41602 0.43841 Eigenvectors required to have negative eigenvalues: R7 R4 D4 D2 D23 1 -0.56255 -0.56181 0.17528 -0.17297 -0.15783 D11 R1 D51 D45 D59 1 0.15560 0.12354 -0.11784 0.11685 0.11262 RFO step: Lambda0=2.552188802D-08 Lambda=-9.46318463D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00747815 RMS(Int)= 0.00003428 Iteration 2 RMS(Cart)= 0.00004502 RMS(Int)= 0.00000961 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000961 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61415 -0.00010 0.00000 0.00003 0.00002 2.61417 R2 2.04346 0.00001 0.00000 0.00011 0.00011 2.04357 R3 2.63054 0.00011 0.00000 0.00193 0.00193 2.63247 R4 4.35405 -0.00002 0.00000 -0.00729 -0.00729 4.34676 R5 2.04351 -0.00001 0.00000 -0.00001 -0.00001 2.04350 R6 2.63291 -0.00019 0.00000 -0.00098 -0.00098 2.63192 R7 4.34578 -0.00003 0.00000 0.00477 0.00477 4.35055 R8 2.08695 0.00004 0.00000 0.00027 0.00027 2.08723 R9 2.68600 -0.00023 0.00000 -0.00204 -0.00204 2.68396 R10 2.68341 0.00026 0.00000 0.00156 0.00156 2.68497 R11 2.06675 0.00001 0.00000 -0.00015 -0.00015 2.06660 R12 2.66731 0.00000 0.00000 -0.00005 -0.00004 2.66727 R13 2.61281 0.00005 0.00000 0.00030 0.00030 2.61311 R14 2.05434 0.00000 0.00000 -0.00007 -0.00007 2.05427 R15 2.61337 -0.00010 0.00000 -0.00040 -0.00039 2.61297 R16 2.05430 0.00000 0.00000 0.00000 0.00000 2.05430 R17 2.86239 -0.00001 0.00000 -0.00022 -0.00022 2.86217 R18 2.05773 0.00000 0.00000 0.00003 0.00003 2.05776 R19 2.94350 0.00002 0.00000 0.00006 0.00006 2.94355 R20 2.07540 -0.00001 0.00000 0.00013 0.00013 2.07553 R21 2.07627 0.00001 0.00000 0.00003 0.00003 2.07630 R22 2.86211 0.00001 0.00000 0.00020 0.00020 2.86230 R23 2.07567 0.00001 0.00000 -0.00015 -0.00015 2.07552 R24 2.07630 -0.00001 0.00000 -0.00003 -0.00003 2.07628 R25 2.05779 0.00001 0.00000 -0.00001 -0.00001 2.05778 A1 2.22124 0.00001 0.00000 -0.00031 -0.00032 2.22092 A2 1.90239 -0.00006 0.00000 -0.00115 -0.00115 1.90124 A3 1.86686 0.00004 0.00000 0.00203 0.00201 1.86888 A4 2.03212 0.00005 0.00000 0.00022 0.00022 2.03235 A5 1.54267 0.00000 0.00000 0.00338 0.00339 1.54606 A6 1.78901 -0.00004 0.00000 -0.00357 -0.00355 1.78546 A7 2.22048 -0.00003 0.00000 0.00060 0.00059 2.22107 A8 1.90165 0.00007 0.00000 0.00030 0.00029 1.90194 A9 1.86967 -0.00001 0.00000 -0.00178 -0.00180 1.86787 A10 2.03107 0.00000 0.00000 0.00155 0.00155 2.03262 A11 1.54756 0.00004 0.00000 -0.00216 -0.00215 1.54541 A12 1.78533 -0.00011 0.00000 -0.00035 -0.00034 1.78499 A13 1.91780 -0.00001 0.00000 0.00013 0.00013 1.91793 A14 1.91738 0.00010 0.00000 0.00052 0.00053 1.91791 A15 1.92964 -0.00002 0.00000 0.00031 0.00031 1.92995 A16 1.87355 -0.00007 0.00000 -0.00091 -0.00092 1.87262 A17 1.91125 0.00004 0.00000 0.00129 0.00129 1.91254 A18 1.91338 -0.00004 0.00000 -0.00137 -0.00137 1.91201 A19 1.84832 0.00006 0.00000 -0.00051 -0.00053 1.84778 A20 1.84905 -0.00002 0.00000 -0.00167 -0.00171 1.84735 A21 2.06940 -0.00003 0.00000 -0.00068 -0.00069 2.06871 A22 2.09013 0.00001 0.00000 0.00016 0.00017 2.09029 A23 2.09627 0.00001 0.00000 0.00052 0.00053 2.09679 A24 2.06842 0.00003 0.00000 0.00075 0.00074 2.06916 A25 2.09047 -0.00002 0.00000 -0.00027 -0.00026 2.09020 A26 2.09723 -0.00002 0.00000 -0.00067 -0.00067 2.09656 A27 1.70102 -0.00002 0.00000 -0.00260 -0.00260 1.69842 A28 1.64574 0.00001 0.00000 -0.00262 -0.00262 1.64311 A29 1.73441 0.00001 0.00000 0.00176 0.00177 1.73618 A30 2.10413 0.00002 0.00000 0.00218 0.00216 2.10629 A31 2.07737 -0.00002 0.00000 -0.00042 -0.00042 2.07695 A32 2.02412 0.00000 0.00000 -0.00027 -0.00026 2.02386 A33 1.96920 0.00001 0.00000 -0.00008 -0.00012 1.96908 A34 1.92334 0.00000 0.00000 -0.00065 -0.00064 1.92270 A35 1.88514 -0.00001 0.00000 0.00104 0.00105 1.88620 A36 1.93658 -0.00001 0.00000 0.00008 0.00009 1.93667 A37 1.90548 0.00000 0.00000 0.00010 0.00011 1.90559 A38 1.83866 0.00000 0.00000 -0.00047 -0.00048 1.83819 A39 1.96910 -0.00003 0.00000 0.00023 0.00019 1.96928 A40 1.93691 0.00001 0.00000 -0.00023 -0.00021 1.93669 A41 1.90556 0.00001 0.00000 -0.00003 -0.00002 1.90554 A42 1.92242 0.00000 0.00000 0.00043 0.00045 1.92286 A43 1.88663 0.00001 0.00000 -0.00095 -0.00093 1.88570 A44 1.83780 0.00000 0.00000 0.00054 0.00053 1.83833 A45 1.69769 -0.00004 0.00000 0.00118 0.00119 1.69887 A46 1.64119 0.00000 0.00000 0.00338 0.00337 1.64456 A47 1.73736 0.00002 0.00000 -0.00126 -0.00126 1.73611 A48 2.10758 0.00001 0.00000 -0.00181 -0.00183 2.10575 A49 2.07694 -0.00001 0.00000 0.00008 0.00008 2.07701 A50 2.02322 0.00001 0.00000 0.00035 0.00036 2.02358 D1 -0.00088 0.00001 0.00000 -0.00150 -0.00150 -0.00238 D2 2.58738 0.00008 0.00000 0.00372 0.00373 2.59110 D3 -1.77664 -0.00002 0.00000 0.00260 0.00261 -1.77403 D4 -2.59446 -0.00002 0.00000 0.00093 0.00093 -2.59353 D5 -0.00621 0.00006 0.00000 0.00615 0.00616 -0.00005 D6 1.91296 -0.00004 0.00000 0.00504 0.00504 1.91801 D7 1.76633 0.00004 0.00000 0.00458 0.00457 1.77090 D8 -1.92860 0.00012 0.00000 0.00981 0.00980 -1.91880 D9 -0.00943 0.00002 0.00000 0.00869 0.00869 -0.00074 D10 0.18360 0.00001 0.00000 0.00232 0.00233 0.18592 D11 -2.47660 -0.00001 0.00000 0.00459 0.00459 -2.47201 D12 2.15765 0.00001 0.00000 0.00249 0.00249 2.16013 D13 1.00440 -0.00002 0.00000 -0.00717 -0.00718 0.99722 D14 -1.12004 -0.00002 0.00000 -0.00617 -0.00617 -1.12621 D15 3.11859 -0.00003 0.00000 -0.00708 -0.00709 3.11150 D16 -3.03317 0.00000 0.00000 -0.00584 -0.00584 -3.03901 D17 1.12557 0.00000 0.00000 -0.00484 -0.00482 1.12075 D18 -0.91899 -0.00001 0.00000 -0.00575 -0.00575 -0.92473 D19 -0.99573 0.00005 0.00000 -0.00511 -0.00511 -1.00084 D20 -3.12018 0.00004 0.00000 -0.00411 -0.00410 -3.12427 D21 1.11845 0.00003 0.00000 -0.00502 -0.00502 1.11343 D22 -0.17401 -0.00006 0.00000 -0.01175 -0.01174 -0.18575 D23 2.48160 -0.00001 0.00000 -0.00744 -0.00744 2.47417 D24 -2.14921 -0.00003 0.00000 -0.00969 -0.00967 -2.15889 D25 -0.98794 -0.00003 0.00000 -0.00772 -0.00771 -0.99565 D26 1.13443 -0.00002 0.00000 -0.00645 -0.00646 1.12797 D27 -3.10275 -0.00001 0.00000 -0.00701 -0.00701 -3.10976 D28 3.04803 -0.00001 0.00000 -0.00716 -0.00716 3.04088 D29 -1.11279 0.00000 0.00000 -0.00589 -0.00590 -1.11869 D30 0.93322 0.00001 0.00000 -0.00645 -0.00645 0.92677 D31 1.01083 -0.00001 0.00000 -0.00822 -0.00822 1.00261 D32 3.13320 0.00001 0.00000 -0.00695 -0.00697 3.12623 D33 -1.10398 0.00001 0.00000 -0.00751 -0.00752 -1.11150 D34 1.79477 0.00005 0.00000 -0.00943 -0.00944 1.78534 D35 -0.28971 -0.00003 0.00000 -0.00959 -0.00959 -0.29930 D36 -2.36572 0.00004 0.00000 -0.00814 -0.00814 -2.37386 D37 -1.79872 0.00006 0.00000 0.01328 0.01328 -1.78544 D38 0.28602 0.00006 0.00000 0.01319 0.01319 0.29921 D39 2.36067 0.00004 0.00000 0.01345 0.01345 2.37412 D40 -0.00366 0.00001 0.00000 0.00320 0.00320 -0.00046 D41 2.89056 0.00001 0.00000 0.00227 0.00227 2.89282 D42 -2.89630 0.00002 0.00000 0.00308 0.00308 -2.89322 D43 -0.00208 0.00001 0.00000 0.00215 0.00215 0.00007 D44 -1.15009 0.00000 0.00000 -0.00236 -0.00236 -1.15244 D45 0.57980 -0.00002 0.00000 0.00197 0.00197 0.58177 D46 -2.98579 0.00000 0.00000 -0.00162 -0.00162 -2.98741 D47 1.74165 0.00000 0.00000 -0.00230 -0.00229 1.73936 D48 -2.81164 -0.00002 0.00000 0.00203 0.00203 -2.80962 D49 -0.09405 0.00000 0.00000 -0.00156 -0.00156 -0.09560 D50 1.15370 0.00001 0.00000 -0.00164 -0.00165 1.15205 D51 -0.58286 0.00001 0.00000 0.00257 0.00258 -0.58028 D52 2.98808 0.00000 0.00000 -0.00127 -0.00127 2.98681 D53 -1.73952 0.00002 0.00000 -0.00076 -0.00077 -1.74030 D54 2.80709 0.00001 0.00000 0.00345 0.00346 2.81055 D55 0.09485 0.00001 0.00000 -0.00039 -0.00039 0.09446 D56 -1.20451 0.00000 0.00000 -0.00974 -0.00973 -1.21424 D57 0.97081 0.00000 0.00000 -0.01019 -0.01019 0.96062 D58 2.97084 0.00000 0.00000 -0.01052 -0.01051 2.96032 D59 0.56311 -0.00002 0.00000 -0.01400 -0.01400 0.54911 D60 2.73843 -0.00002 0.00000 -0.01445 -0.01446 2.72397 D61 -1.54473 -0.00002 0.00000 -0.01478 -0.01478 -1.55951 D62 -2.99535 -0.00002 0.00000 -0.01033 -0.01032 -3.00567 D63 -0.82003 -0.00001 0.00000 -0.01078 -0.01078 -0.83081 D64 1.18000 -0.00002 0.00000 -0.01111 -0.01111 1.16889 D65 -0.01631 0.00001 0.00000 0.01792 0.01792 0.00161 D66 2.15071 0.00000 0.00000 0.01849 0.01848 2.16920 D67 -2.11437 0.00001 0.00000 0.01899 0.01899 -2.09537 D68 -2.18437 0.00001 0.00000 0.01878 0.01879 -2.16559 D69 -0.01735 0.00000 0.00000 0.01935 0.01935 0.00200 D70 2.00075 0.00000 0.00000 0.01985 0.01986 2.02061 D71 2.07989 0.00001 0.00000 0.01925 0.01925 2.09914 D72 -2.03628 0.00000 0.00000 0.01982 0.01981 -2.01647 D73 -0.01817 0.00000 0.00000 0.02032 0.02032 0.00215 D74 1.22297 -0.00003 0.00000 -0.01025 -0.01026 1.21272 D75 -0.53856 0.00001 0.00000 -0.01340 -0.01340 -0.55196 D76 3.01463 -0.00001 0.00000 -0.00987 -0.00987 3.00476 D77 -0.95199 -0.00003 0.00000 -0.01045 -0.01045 -0.96244 D78 -2.71352 0.00002 0.00000 -0.01360 -0.01359 -2.72712 D79 0.83967 0.00000 0.00000 -0.01007 -0.01007 0.82960 D80 -2.95133 -0.00003 0.00000 -0.01079 -0.01080 -2.96213 D81 1.57033 0.00002 0.00000 -0.01394 -0.01394 1.55638 D82 -1.15967 -0.00001 0.00000 -0.01041 -0.01042 -1.17008 Item Value Threshold Converged? Maximum Force 0.000262 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.034742 0.001800 NO RMS Displacement 0.007477 0.001200 NO Predicted change in Energy=-4.757471D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.716360 -0.691855 -0.871381 2 6 0 -0.716725 0.691502 -0.871976 3 6 0 -2.578820 0.000067 0.173788 4 1 0 -0.387556 1.345917 -1.667439 5 1 0 -3.468683 -0.000463 -0.480500 6 1 0 -0.388693 -1.346672 -1.667181 7 8 0 -1.780904 -1.143793 -0.094808 8 8 0 -1.781068 1.144375 -0.096190 9 1 0 -2.875631 0.000939 1.226339 10 6 0 0.785030 -0.706438 1.528874 11 6 0 0.785067 0.705020 1.529462 12 6 0 1.107986 1.366429 0.358909 13 6 0 2.115336 0.779368 -0.607843 14 6 0 2.115909 -0.778292 -0.607824 15 6 0 1.107472 -1.366379 0.357277 16 1 0 0.318200 -1.246438 2.348751 17 1 0 0.318291 1.244282 2.349874 18 1 0 0.970179 2.445341 0.306903 19 1 0 1.943146 1.172238 -1.618941 20 1 0 1.946028 -1.171329 -1.619241 21 1 0 0.970262 -2.445319 0.304093 22 1 0 3.112996 -1.138879 -0.319766 23 1 0 3.112765 1.140756 -0.321941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383357 0.000000 3 C 2.244970 2.244795 0.000000 4 H 2.212314 1.081375 3.162763 0.000000 5 H 2.864628 2.864497 1.104513 3.565797 0.000000 6 H 1.081410 2.212263 3.162203 2.692590 3.564664 7 O 1.393042 2.259375 1.420292 3.257797 2.074743 8 O 2.259704 1.392754 1.420823 2.109814 2.075185 9 H 3.089149 3.088799 1.093600 4.046410 1.806934 10 C 2.831184 3.158098 3.694711 3.975365 4.757105 11 C 3.157466 2.832396 3.694665 3.464963 4.757315 12 C 3.013036 2.302211 3.936211 2.518561 4.849629 13 C 3.201945 2.845708 4.822173 2.776362 5.639647 14 C 2.845818 3.202169 4.822576 3.449983 5.639938 15 C 2.300206 3.012247 3.935682 3.700153 4.848586 16 H 3.427408 3.898687 3.831052 4.831994 4.888517 17 H 3.898155 3.428869 3.831014 4.080116 4.888924 18 H 3.751635 2.703951 4.311900 2.636323 5.128885 19 H 3.332666 2.804278 5.003602 2.337667 5.653244 20 H 2.806689 3.334487 5.006134 3.432851 5.655683 21 H 2.702049 3.750828 4.311946 4.483757 5.128074 22 H 3.894622 4.280420 5.825596 4.499366 6.681342 23 H 4.280484 3.894786 5.825895 3.755622 6.681540 6 7 8 9 10 6 H 0.000000 7 O 2.109921 0.000000 8 O 3.257612 2.288168 0.000000 9 H 4.046402 2.062588 2.062667 0.000000 10 C 3.464432 3.067839 3.556852 3.740634 0.000000 11 C 3.975636 3.555357 3.069337 3.740097 1.411458 12 C 3.702163 3.853927 2.933097 4.299558 2.402060 13 C 3.451435 4.375207 3.946768 5.374004 2.922822 14 C 2.778187 3.947395 4.375482 5.374647 2.518309 15 C 2.517405 2.932003 3.853982 4.299993 1.382798 16 H 4.078903 3.223003 4.012561 3.607813 1.087073 17 H 4.832142 4.010734 3.224983 3.606850 2.167301 18 H 4.485856 4.540012 3.069912 4.648733 3.385440 19 H 3.432886 4.642793 4.023595 5.717356 3.844398 20 H 2.341787 4.026745 4.644719 5.720134 3.387428 21 H 2.634332 3.069529 4.540479 4.650335 2.134973 22 H 3.757730 4.899070 5.405099 6.289140 3.003982 23 H 4.500797 5.405436 4.899038 6.289454 3.500856 11 12 13 14 15 11 C 0.000000 12 C 1.382726 0.000000 13 C 2.518574 1.514597 0.000000 14 C 2.922216 2.559358 1.557661 0.000000 15 C 2.401802 2.732808 2.559585 1.514665 0.000000 16 H 2.167345 3.377914 4.009368 3.491740 2.145531 17 H 1.087088 2.145339 3.491934 4.008767 3.377692 18 H 2.134862 1.088920 2.218920 3.541360 3.814524 19 H 3.387016 2.155712 1.098324 2.203809 3.323908 20 H 3.844847 3.324998 2.203818 1.098318 2.155886 21 H 3.385330 3.814629 3.541388 2.218801 1.088929 22 H 3.498409 3.279823 2.181281 1.098719 2.128913 23 H 3.005949 2.129230 1.098729 2.181329 3.281503 16 17 18 19 20 16 H 0.000000 17 H 2.490720 0.000000 18 H 4.268893 2.457892 0.000000 19 H 4.922704 4.289153 2.505260 0.000000 20 H 4.289572 4.923269 4.212198 2.343569 0.000000 21 H 2.458277 4.268893 4.890661 4.210853 2.504872 22 H 3.865674 4.540575 4.222679 2.897873 1.746855 23 H 4.543223 3.867608 2.586128 1.746771 2.896550 21 22 23 21 H 0.000000 22 H 2.585980 0.000000 23 H 4.223999 2.279637 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 -0.755652 -0.691238 -0.890195 2 6 0 -0.756017 0.692119 -0.889805 3 6 0 -2.587384 -0.000066 0.208410 4 1 0 -0.449772 1.347097 -1.693914 5 1 0 -3.495633 -0.000143 -0.420106 6 1 0 -0.450936 -1.345492 -1.695519 7 8 0 -1.797508 -1.143730 -0.083749 8 8 0 -1.797683 1.144437 -0.083515 9 1 0 -2.853907 0.000063 1.269035 10 6 0 0.813911 -0.707499 1.466033 11 6 0 0.813984 0.703957 1.467614 12 6 0 1.103230 1.366193 0.288754 13 6 0 2.082452 0.779821 -0.706885 14 6 0 2.083006 -0.777839 -0.707979 15 6 0 1.102635 -1.366613 0.285213 16 1 0 0.370764 -1.248080 2.298572 17 1 0 0.370918 1.242638 2.301446 18 1 0 0.964003 2.445140 0.241478 19 1 0 1.881359 1.173401 -1.712356 20 1 0 1.884203 -1.170165 -1.714389 21 1 0 0.963944 -2.445516 0.235223 22 1 0 3.087934 -1.138622 -0.448871 23 1 0 3.087669 1.141015 -0.449432 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9532420 0.9989106 0.9273365 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 649.1201760215 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: "\\icnas2.cc.ic.ac.uk\hjk114\3rd Year Labs\ex 2\ex2-ENDO-B3LYP-noeigen.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002280 0.000218 0.000648 Ang= 0.27 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=164757679. 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) = -500.490586287 A.U. after 11 cycles NFock= 11 Conv=0.43D-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 -0.000116056 0.000017113 0.000027442 2 6 -0.000010826 0.000012575 0.000009795 3 6 0.000042979 0.000143979 -0.000050751 4 1 -0.000017630 0.000006226 -0.000003381 5 1 -0.000002635 0.000028190 0.000003772 6 1 0.000006551 0.000012819 -0.000001526 7 8 0.000124237 -0.000110872 -0.000002267 8 8 -0.000033845 -0.000089296 0.000013404 9 1 0.000009297 -0.000017621 -0.000003570 10 6 -0.000011416 0.000006866 -0.000016884 11 6 0.000003508 0.000006522 0.000010104 12 6 -0.000010508 -0.000003988 -0.000005668 13 6 0.000001247 -0.000002210 0.000000264 14 6 -0.000004735 -0.000007906 0.000000083 15 6 0.000021244 -0.000004183 0.000027568 16 1 -0.000004458 0.000001670 -0.000002391 17 1 0.000000658 -0.000001377 0.000001085 18 1 0.000011920 0.000002169 -0.000003169 19 1 0.000005858 0.000002280 -0.000002361 20 1 -0.000009463 0.000001768 -0.000000158 21 1 -0.000002376 -0.000000062 0.000006796 22 1 0.000000622 -0.000006301 -0.000011910 23 1 -0.000004174 0.000001639 0.000003724 ------------------------------------------------------------------- Cartesian Forces: Max 0.000143979 RMS 0.000034380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000105818 RMS 0.000016000 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 6 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03892 0.00062 0.00213 0.00322 0.00540 Eigenvalues --- 0.01344 0.01446 0.01493 0.01605 0.02302 Eigenvalues --- 0.02438 0.02541 0.02841 0.03212 0.03541 Eigenvalues --- 0.03635 0.04080 0.04362 0.04660 0.05185 Eigenvalues --- 0.05192 0.05474 0.07160 0.07208 0.07506 Eigenvalues --- 0.07532 0.07950 0.08524 0.09179 0.09523 Eigenvalues --- 0.09686 0.10146 0.10658 0.11009 0.11804 Eigenvalues --- 0.11868 0.12684 0.14573 0.18605 0.18973 Eigenvalues --- 0.23192 0.25513 0.25824 0.25894 0.28657 Eigenvalues --- 0.29306 0.29885 0.30411 0.31512 0.31912 Eigenvalues --- 0.31978 0.32753 0.33974 0.35268 0.35272 Eigenvalues --- 0.35974 0.36065 0.37374 0.38793 0.39105 Eigenvalues --- 0.41572 0.41599 0.43842 Eigenvectors required to have negative eigenvalues: R4 R7 D4 D2 D23 1 -0.56281 -0.56109 0.17560 -0.17349 -0.15598 D11 R1 D51 D45 D59 1 0.15444 0.12347 -0.11776 0.11712 0.11275 RFO step: Lambda0=5.147102907D-09 Lambda=-6.64239486D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00106836 RMS(Int)= 0.00000108 Iteration 2 RMS(Cart)= 0.00000143 RMS(Int)= 0.00000026 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61417 0.00000 0.00000 0.00010 0.00010 2.61427 R2 2.04357 0.00000 0.00000 -0.00002 -0.00002 2.04355 R3 2.63247 -0.00008 0.00000 -0.00038 -0.00038 2.63209 R4 4.34676 0.00000 0.00000 0.00173 0.00173 4.34849 R5 2.04350 0.00000 0.00000 0.00006 0.00006 2.04356 R6 2.63192 -0.00005 0.00000 0.00016 0.00016 2.63208 R7 4.35055 0.00000 0.00000 -0.00206 -0.00206 4.34849 R8 2.08723 0.00000 0.00000 0.00002 0.00002 2.08725 R9 2.68396 0.00008 0.00000 0.00071 0.00071 2.68467 R10 2.68497 -0.00011 0.00000 -0.00085 -0.00085 2.68412 R11 2.06660 -0.00001 0.00000 -0.00007 -0.00007 2.06653 R12 2.66727 0.00000 0.00000 -0.00002 -0.00002 2.66724 R13 2.61311 -0.00001 0.00000 -0.00008 -0.00008 2.61303 R14 2.05427 0.00000 0.00000 0.00002 0.00002 2.05429 R15 2.61297 0.00001 0.00000 0.00011 0.00011 2.61308 R16 2.05430 0.00000 0.00000 -0.00002 -0.00002 2.05427 R17 2.86217 0.00000 0.00000 0.00006 0.00006 2.86223 R18 2.05776 0.00000 0.00000 0.00002 0.00002 2.05778 R19 2.94355 0.00000 0.00000 -0.00001 -0.00001 2.94354 R20 2.07553 0.00000 0.00000 0.00001 0.00001 2.07554 R21 2.07630 0.00000 0.00000 -0.00001 -0.00001 2.07628 R22 2.86230 0.00000 0.00000 -0.00007 -0.00007 2.86223 R23 2.07552 0.00000 0.00000 -0.00001 -0.00001 2.07551 R24 2.07628 0.00000 0.00000 0.00001 0.00001 2.07629 R25 2.05778 0.00000 0.00000 -0.00001 -0.00001 2.05777 A1 2.22092 -0.00001 0.00000 -0.00011 -0.00011 2.22081 A2 1.90124 0.00003 0.00000 0.00045 0.00045 1.90170 A3 1.86888 0.00000 0.00000 -0.00052 -0.00052 1.86835 A4 2.03235 -0.00001 0.00000 0.00030 0.00030 2.03265 A5 1.54606 0.00001 0.00000 -0.00005 -0.00005 1.54601 A6 1.78546 -0.00003 0.00000 -0.00069 -0.00069 1.78477 A7 2.22107 0.00000 0.00000 -0.00011 -0.00011 2.22096 A8 1.90194 0.00000 0.00000 -0.00051 -0.00051 1.90143 A9 1.86787 0.00000 0.00000 0.00052 0.00052 1.86839 A10 2.03262 0.00000 0.00000 -0.00002 -0.00002 2.03260 A11 1.54541 0.00001 0.00000 0.00051 0.00051 1.54592 A12 1.78499 -0.00001 0.00000 0.00017 0.00017 1.78517 A13 1.91793 0.00002 0.00000 0.00004 0.00004 1.91797 A14 1.91791 -0.00003 0.00000 -0.00002 -0.00002 1.91788 A15 1.92995 0.00000 0.00000 0.00014 0.00014 1.93009 A16 1.87262 0.00004 0.00000 0.00001 0.00001 1.87263 A17 1.91254 -0.00003 0.00000 -0.00050 -0.00050 1.91204 A18 1.91201 0.00000 0.00000 0.00033 0.00033 1.91234 A19 1.84778 -0.00006 0.00000 -0.00077 -0.00077 1.84702 A20 1.84735 -0.00001 0.00000 -0.00006 -0.00006 1.84728 A21 2.06871 0.00000 0.00000 0.00022 0.00022 2.06894 A22 2.09029 0.00000 0.00000 -0.00006 -0.00006 2.09024 A23 2.09679 0.00000 0.00000 -0.00009 -0.00009 2.09670 A24 2.06916 0.00000 0.00000 -0.00023 -0.00023 2.06893 A25 2.09020 0.00000 0.00000 0.00003 0.00003 2.09023 A26 2.09656 0.00000 0.00000 0.00010 0.00010 2.09667 A27 1.69842 -0.00001 0.00000 0.00003 0.00003 1.69845 A28 1.64311 0.00000 0.00000 0.00063 0.00063 1.64375 A29 1.73618 0.00000 0.00000 0.00022 0.00022 1.73640 A30 2.10629 0.00000 0.00000 -0.00011 -0.00011 2.10619 A31 2.07695 0.00000 0.00000 0.00002 0.00002 2.07697 A32 2.02386 0.00000 0.00000 -0.00027 -0.00027 2.02359 A33 1.96908 0.00000 0.00000 0.00009 0.00009 1.96918 A34 1.92270 0.00000 0.00000 -0.00001 -0.00001 1.92269 A35 1.88620 0.00000 0.00000 -0.00017 -0.00017 1.88602 A36 1.93667 0.00000 0.00000 0.00002 0.00002 1.93669 A37 1.90559 0.00000 0.00000 0.00003 0.00003 1.90562 A38 1.83819 0.00000 0.00000 0.00002 0.00002 1.83821 A39 1.96928 0.00000 0.00000 -0.00010 -0.00010 1.96919 A40 1.93669 0.00000 0.00000 -0.00005 -0.00005 1.93664 A41 1.90554 0.00000 0.00000 0.00008 0.00008 1.90562 A42 1.92286 0.00000 0.00000 -0.00007 -0.00007 1.92279 A43 1.88570 0.00000 0.00000 0.00020 0.00020 1.88590 A44 1.83833 0.00000 0.00000 -0.00005 -0.00005 1.83828 A45 1.69887 -0.00001 0.00000 -0.00027 -0.00027 1.69860 A46 1.64456 0.00000 0.00000 -0.00050 -0.00051 1.64405 A47 1.73611 0.00000 0.00000 -0.00004 -0.00004 1.73606 A48 2.10575 0.00000 0.00000 0.00019 0.00019 2.10594 A49 2.07701 0.00000 0.00000 -0.00001 -0.00001 2.07700 A50 2.02358 0.00000 0.00000 0.00017 0.00017 2.02375 D1 -0.00238 0.00001 0.00000 0.00312 0.00312 0.00074 D2 2.59110 0.00001 0.00000 0.00184 0.00184 2.59294 D3 -1.77403 0.00000 0.00000 0.00206 0.00206 -1.77197 D4 -2.59353 -0.00001 0.00000 0.00174 0.00173 -2.59180 D5 -0.00005 -0.00001 0.00000 0.00045 0.00045 0.00041 D6 1.91801 -0.00002 0.00000 0.00067 0.00067 1.91868 D7 1.77090 0.00001 0.00000 0.00257 0.00257 1.77347 D8 -1.91880 0.00001 0.00000 0.00128 0.00128 -1.91751 D9 -0.00074 0.00000 0.00000 0.00150 0.00150 0.00076 D10 0.18592 0.00000 0.00000 0.00104 0.00104 0.18696 D11 -2.47201 -0.00001 0.00000 -0.00003 -0.00003 -2.47204 D12 2.16013 0.00000 0.00000 0.00031 0.00031 2.16044 D13 0.99722 0.00000 0.00000 -0.00139 -0.00139 0.99583 D14 -1.12621 0.00000 0.00000 -0.00144 -0.00144 -1.12765 D15 3.11150 0.00000 0.00000 -0.00149 -0.00149 3.11001 D16 -3.03901 -0.00001 0.00000 -0.00164 -0.00164 -3.04065 D17 1.12075 -0.00001 0.00000 -0.00169 -0.00169 1.11906 D18 -0.92473 -0.00001 0.00000 -0.00174 -0.00174 -0.92647 D19 -1.00084 -0.00002 0.00000 -0.00140 -0.00140 -1.00224 D20 -3.12427 -0.00002 0.00000 -0.00145 -0.00145 -3.12572 D21 1.11343 -0.00002 0.00000 -0.00150 -0.00150 1.11194 D22 -0.18575 -0.00001 0.00000 -0.00190 -0.00190 -0.18765 D23 2.47417 -0.00001 0.00000 -0.00304 -0.00304 2.47113 D24 -2.15889 0.00000 0.00000 -0.00237 -0.00237 -2.16126 D25 -0.99565 0.00000 0.00000 -0.00150 -0.00150 -0.99716 D26 1.12797 0.00000 0.00000 -0.00148 -0.00148 1.12649 D27 -3.10976 0.00000 0.00000 -0.00158 -0.00158 -3.11134 D28 3.04088 -0.00001 0.00000 -0.00169 -0.00169 3.03919 D29 -1.11869 -0.00001 0.00000 -0.00167 -0.00167 -1.12035 D30 0.92677 -0.00001 0.00000 -0.00177 -0.00177 0.92500 D31 1.00261 -0.00001 0.00000 -0.00180 -0.00180 1.00081 D32 3.12623 -0.00001 0.00000 -0.00178 -0.00178 3.12446 D33 -1.11150 -0.00001 0.00000 -0.00188 -0.00188 -1.11337 D34 1.78534 -0.00001 0.00000 -0.00223 -0.00223 1.78310 D35 -0.29930 -0.00001 0.00000 -0.00223 -0.00223 -0.30153 D36 -2.37386 -0.00001 0.00000 -0.00236 -0.00236 -2.37622 D37 -1.78544 -0.00002 0.00000 0.00256 0.00256 -1.78288 D38 0.29921 0.00001 0.00000 0.00260 0.00260 0.30181 D39 2.37412 -0.00001 0.00000 0.00218 0.00218 2.37631 D40 -0.00046 0.00000 0.00000 0.00087 0.00087 0.00042 D41 2.89282 0.00000 0.00000 0.00047 0.00047 2.89329 D42 -2.89322 0.00000 0.00000 0.00054 0.00054 -2.89268 D43 0.00007 0.00000 0.00000 0.00013 0.00013 0.00020 D44 -1.15244 -0.00001 0.00000 -0.00006 -0.00006 -1.15251 D45 0.58177 -0.00001 0.00000 -0.00078 -0.00078 0.58098 D46 -2.98741 0.00000 0.00000 0.00016 0.00016 -2.98725 D47 1.73936 0.00000 0.00000 0.00028 0.00028 1.73964 D48 -2.80962 0.00000 0.00000 -0.00044 -0.00044 -2.81006 D49 -0.09560 0.00000 0.00000 0.00050 0.00050 -0.09510 D50 1.15205 0.00000 0.00000 0.00010 0.00010 1.15216 D51 -0.58028 0.00000 0.00000 -0.00064 -0.00064 -0.58092 D52 2.98681 0.00000 0.00000 0.00038 0.00038 2.98720 D53 -1.74030 0.00000 0.00000 0.00052 0.00052 -1.73978 D54 2.81055 0.00000 0.00000 -0.00022 -0.00022 2.81033 D55 0.09446 0.00000 0.00000 0.00080 0.00080 0.09526 D56 -1.21424 0.00000 0.00000 0.00001 0.00001 -1.21423 D57 0.96062 0.00000 0.00000 0.00010 0.00010 0.96072 D58 2.96032 0.00000 0.00000 0.00003 0.00003 2.96035 D59 0.54911 0.00000 0.00000 0.00041 0.00041 0.54953 D60 2.72397 0.00000 0.00000 0.00051 0.00051 2.72448 D61 -1.55951 0.00000 0.00000 0.00043 0.00043 -1.55908 D62 -3.00567 0.00000 0.00000 -0.00052 -0.00052 -3.00619 D63 -0.83081 0.00000 0.00000 -0.00042 -0.00042 -0.83124 D64 1.16889 0.00000 0.00000 -0.00050 -0.00050 1.16839 D65 0.00161 0.00000 0.00000 -0.00032 -0.00032 0.00129 D66 2.16920 0.00000 0.00000 -0.00052 -0.00052 2.16867 D67 -2.09537 0.00000 0.00000 -0.00057 -0.00057 -2.09594 D68 -2.16559 0.00000 0.00000 -0.00040 -0.00040 -2.16599 D69 0.00200 0.00000 0.00000 -0.00060 -0.00060 0.00140 D70 2.02061 0.00000 0.00000 -0.00065 -0.00065 2.01997 D71 2.09914 0.00000 0.00000 -0.00046 -0.00046 2.09868 D72 -2.01647 0.00000 0.00000 -0.00066 -0.00066 -2.01712 D73 0.00215 0.00000 0.00000 -0.00070 -0.00070 0.00145 D74 1.21272 0.00000 0.00000 -0.00005 -0.00005 1.21267 D75 -0.55196 0.00001 0.00000 0.00055 0.00055 -0.55141 D76 3.00476 0.00000 0.00000 -0.00033 -0.00033 3.00443 D77 -0.96244 0.00000 0.00000 0.00014 0.00014 -0.96230 D78 -2.72712 0.00001 0.00000 0.00073 0.00073 -2.72638 D79 0.82960 0.00000 0.00000 -0.00014 -0.00014 0.82946 D80 -2.96213 0.00000 0.00000 0.00013 0.00013 -2.96200 D81 1.55638 0.00001 0.00000 0.00072 0.00072 1.55711 D82 -1.17008 0.00000 0.00000 -0.00015 -0.00015 -1.17023 Item Value Threshold Converged? Maximum Force 0.000106 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.005435 0.001800 NO RMS Displacement 0.001068 0.001200 YES Predicted change in Energy=-3.296283D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.716519 -0.691223 -0.871577 2 6 0 -0.716785 0.692187 -0.870636 3 6 0 -2.578941 -0.000557 0.173402 4 1 0 -0.389188 1.347386 -1.666143 5 1 0 -3.467565 0.000056 -0.482584 6 1 0 -0.388046 -1.345076 -1.667823 7 8 0 -1.780508 -1.144481 -0.095370 8 8 0 -1.780723 1.143632 -0.093314 9 1 0 -2.877594 -0.001677 1.225390 10 6 0 0.785109 -0.705855 1.529092 11 6 0 0.785556 0.705590 1.529412 12 6 0 1.108074 1.366434 0.358364 13 6 0 2.115341 0.778888 -0.608230 14 6 0 2.115831 -0.778767 -0.607748 15 6 0 1.107689 -1.366366 0.357902 16 1 0 0.318116 -1.245515 2.349110 17 1 0 0.319069 1.245164 2.349767 18 1 0 0.970961 2.445432 0.306096 19 1 0 1.943218 1.171491 -1.619447 20 1 0 1.945365 -1.172045 -1.618970 21 1 0 0.969974 -2.445252 0.305074 22 1 0 3.113051 -1.139407 -0.320189 23 1 0 3.112743 1.140338 -0.322340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383411 0.000000 3 C 2.244463 2.244445 0.000000 4 H 2.212331 1.081406 3.161629 0.000000 5 H 2.863117 2.862940 1.104523 3.562657 0.000000 6 H 1.081400 2.212243 3.161939 2.692463 3.563370 7 O 1.392843 2.259622 1.420667 3.257683 2.075105 8 O 2.259406 1.392837 1.420373 2.109900 2.074786 9 H 3.089173 3.089315 1.093560 4.046369 1.806999 10 C 2.831662 3.157357 3.694884 3.975462 4.757141 11 C 3.157857 2.831508 3.695571 3.464607 4.757620 12 C 3.012614 2.301121 3.936616 2.518091 4.848779 13 C 3.201564 2.845577 4.822319 2.777595 5.638369 14 C 2.845958 3.202582 4.822519 3.451934 5.638843 15 C 2.301124 3.012582 3.935824 3.701600 4.848347 16 H 3.427905 3.897753 3.831001 4.831736 4.888898 17 H 3.898602 3.427794 3.832342 4.079168 4.889899 18 H 3.751414 2.703156 4.313035 2.635420 5.128587 19 H 3.332148 2.804651 5.003791 2.339494 5.651663 20 H 2.806317 3.335028 5.005429 3.435098 5.653761 21 H 2.702847 3.751130 4.311457 4.485211 5.127542 22 H 3.894934 4.280815 5.825752 4.501268 6.680514 23 H 4.280131 3.894451 5.826033 3.756620 6.680298 6 7 8 9 10 6 H 0.000000 7 O 2.109928 0.000000 8 O 3.257651 2.288114 0.000000 9 H 4.046387 2.062525 2.062484 0.000000 10 C 3.464846 3.068169 3.554757 3.742125 0.000000 11 C 3.975535 3.556313 3.067721 3.743170 1.411445 12 C 3.700823 3.854149 2.932371 4.302210 2.401935 13 C 3.449769 4.374930 3.946833 5.375950 2.922691 14 C 2.777384 3.946864 4.375317 5.375738 2.518377 15 C 2.518181 2.931956 3.853130 4.300859 1.382757 16 H 4.079746 3.223339 4.009812 3.608663 1.087081 17 H 4.832223 4.012147 3.223055 3.610747 2.167297 18 H 4.484552 4.540840 3.070175 4.652400 3.385390 19 H 3.430778 4.642485 4.024623 5.719235 3.844339 20 H 2.340328 4.025450 4.644752 5.720235 3.387303 21 H 2.635702 3.068796 4.539288 4.649927 2.134923 22 H 3.757140 4.898723 5.404884 6.290555 3.004517 23 H 4.499237 5.405165 4.898824 6.291566 3.500587 11 12 13 14 15 11 C 0.000000 12 C 1.382782 0.000000 13 C 2.518573 1.514629 0.000000 14 C 2.922396 2.559460 1.557656 0.000000 15 C 2.401917 2.732799 2.559470 1.514630 0.000000 16 H 2.167306 3.377777 4.009250 3.491796 2.145446 17 H 1.087075 2.145442 3.491955 4.008933 3.377800 18 H 2.134931 1.088930 2.218775 3.541370 3.814601 19 H 3.387117 2.155738 1.098328 2.203823 3.323963 20 H 3.844864 3.324873 2.203776 1.098315 2.155802 21 H 3.385383 3.814559 3.541337 2.218874 1.088923 22 H 3.498896 3.280184 2.181342 1.098727 2.129037 23 H 3.005627 2.129126 1.098722 2.181343 3.281240 16 17 18 19 20 16 H 0.000000 17 H 2.490680 0.000000 18 H 4.268864 2.458088 0.000000 19 H 4.922633 4.289283 2.505180 0.000000 20 H 4.289405 4.923272 4.212064 2.343537 0.000000 21 H 2.458123 4.268913 4.890684 4.210916 2.504873 22 H 3.866275 4.541055 4.222778 2.897729 1.746822 23 H 4.543003 3.867268 2.585620 1.746782 2.896746 21 22 23 21 H 0.000000 22 H 2.586304 0.000000 23 H 4.223927 2.279746 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 -0.755903 -0.691696 -0.889735 2 6 0 -0.755916 0.691715 -0.889788 3 6 0 -2.587641 0.000064 0.207451 4 1 0 -0.451039 1.346281 -1.694792 5 1 0 -3.494619 0.000369 -0.422916 6 1 0 -0.450387 -1.346182 -1.694554 7 8 0 -1.797388 -1.144200 -0.083162 8 8 0 -1.797170 1.143914 -0.082757 9 1 0 -2.856161 -0.000244 1.267532 10 6 0 0.813600 -0.704878 1.467127 11 6 0 0.814287 0.706566 1.466413 12 6 0 1.103373 1.366508 0.286162 13 6 0 2.082558 0.778083 -0.708349 14 6 0 2.082807 -0.779572 -0.706754 15 6 0 1.102528 -1.366290 0.287690 16 1 0 0.370103 -1.243863 2.300525 17 1 0 0.371482 1.246816 2.299351 18 1 0 0.965001 2.445494 0.237046 19 1 0 1.881720 1.169990 -1.714528 20 1 0 1.883497 -1.173546 -1.712415 21 1 0 0.963185 -2.445189 0.239593 22 1 0 3.087766 -1.140189 -0.447500 23 1 0 3.087769 1.139554 -0.451292 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534076 0.9989834 0.9273683 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 649.1371447744 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: "\\icnas2.cc.ic.ac.uk\hjk114\3rd Year Labs\ex 2\ex2-ENDO-B3LYP-noeigen.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000662 0.000004 0.000052 Ang= 0.08 deg. Keep R1 ints in memory in canonical form, NReq=164757679. 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) = -500.490586493 A.U. after 8 cycles NFock= 8 Conv=0.71D-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 0.000022269 0.000002793 -0.000027448 2 6 -0.000004822 -0.000029350 -0.000009975 3 6 -0.000008673 -0.000091613 0.000011407 4 1 0.000011444 -0.000005340 0.000002247 5 1 -0.000004844 -0.000021723 0.000002950 6 1 -0.000006025 -0.000003943 -0.000001697 7 8 -0.000026549 0.000072923 0.000004339 8 8 0.000026617 0.000062310 0.000018418 9 1 -0.000003554 0.000012512 0.000005118 10 6 -0.000002966 0.000000363 0.000003503 11 6 -0.000000428 0.000003299 -0.000013439 12 6 0.000002909 -0.000000474 0.000014334 13 6 0.000000130 0.000001063 -0.000001419 14 6 -0.000002636 -0.000002659 -0.000003214 15 6 -0.000000988 0.000000539 -0.000004363 16 1 0.000001864 0.000001531 -0.000000773 17 1 -0.000000046 0.000001532 -0.000000683 18 1 -0.000004716 -0.000000961 0.000002427 19 1 -0.000000286 -0.000000686 -0.000001180 20 1 -0.000002084 -0.000000109 -0.000000609 21 1 0.000004302 -0.000001267 0.000002960 22 1 -0.000000649 -0.000000544 -0.000003124 23 1 -0.000000270 -0.000000196 0.000000222 ------------------------------------------------------------------- Cartesian Forces: Max 0.000091613 RMS 0.000018372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000061222 RMS 0.000008746 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 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03890 0.00063 0.00135 0.00346 0.00548 Eigenvalues --- 0.01343 0.01446 0.01492 0.01605 0.02302 Eigenvalues --- 0.02439 0.02541 0.02836 0.03212 0.03541 Eigenvalues --- 0.03635 0.04080 0.04362 0.04663 0.05181 Eigenvalues --- 0.05193 0.05473 0.07112 0.07207 0.07506 Eigenvalues --- 0.07519 0.07952 0.08524 0.09173 0.09526 Eigenvalues --- 0.09730 0.10173 0.10658 0.11046 0.11804 Eigenvalues --- 0.11868 0.12684 0.14573 0.18609 0.18965 Eigenvalues --- 0.23259 0.25513 0.25835 0.25894 0.28657 Eigenvalues --- 0.29304 0.29885 0.30411 0.31512 0.31912 Eigenvalues --- 0.31976 0.32757 0.33979 0.35268 0.35272 Eigenvalues --- 0.35974 0.36065 0.37420 0.38793 0.39115 Eigenvalues --- 0.41572 0.41599 0.43842 Eigenvectors required to have negative eigenvalues: R4 R7 D2 D4 D11 1 -0.56480 -0.55894 -0.17485 0.17450 0.15428 D23 R1 D45 D51 D3 1 -0.15354 0.12332 0.11797 -0.11708 -0.11236 RFO step: Lambda0=6.362276365D-10 Lambda=-1.14304289D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00059781 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61427 -0.00002 0.00000 -0.00002 -0.00002 2.61425 R2 2.04355 0.00000 0.00000 0.00000 0.00000 2.04355 R3 2.63209 0.00000 0.00000 0.00006 0.00006 2.63215 R4 4.34849 0.00000 0.00000 0.00008 0.00008 4.34857 R5 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R6 2.63208 0.00003 0.00000 0.00011 0.00011 2.63219 R7 4.34849 0.00000 0.00000 -0.00033 -0.00033 4.34816 R8 2.08725 0.00000 0.00000 0.00002 0.00002 2.08726 R9 2.68467 -0.00005 0.00000 -0.00038 -0.00038 2.68429 R10 2.68412 0.00006 0.00000 0.00035 0.00035 2.68446 R11 2.06653 0.00000 0.00000 0.00001 0.00001 2.06654 R12 2.66724 0.00000 0.00000 -0.00001 -0.00001 2.66723 R13 2.61303 0.00000 0.00000 0.00001 0.00001 2.61304 R14 2.05429 0.00000 0.00000 -0.00001 -0.00001 2.05428 R15 2.61308 -0.00001 0.00000 -0.00002 -0.00002 2.61306 R16 2.05427 0.00000 0.00000 0.00000 0.00000 2.05428 R17 2.86223 0.00000 0.00000 0.00001 0.00001 2.86224 R18 2.05778 0.00000 0.00000 -0.00001 -0.00001 2.05777 R19 2.94354 0.00000 0.00000 0.00001 0.00001 2.94355 R20 2.07554 0.00000 0.00000 -0.00001 -0.00001 2.07553 R21 2.07628 0.00000 0.00000 0.00000 0.00000 2.07628 R22 2.86223 0.00000 0.00000 -0.00001 -0.00001 2.86223 R23 2.07551 0.00000 0.00000 0.00001 0.00001 2.07552 R24 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R25 2.05777 0.00000 0.00000 0.00001 0.00001 2.05777 A1 2.22081 0.00001 0.00000 0.00017 0.00017 2.22098 A2 1.90170 -0.00001 0.00000 -0.00017 -0.00017 1.90152 A3 1.86835 0.00000 0.00000 -0.00003 -0.00003 1.86833 A4 2.03265 0.00000 0.00000 0.00005 0.00005 2.03269 A5 1.54601 0.00000 0.00000 -0.00009 -0.00009 1.54592 A6 1.78477 0.00000 0.00000 0.00005 0.00005 1.78482 A7 2.22096 -0.00001 0.00000 -0.00012 -0.00012 2.22084 A8 1.90143 0.00000 0.00000 0.00010 0.00010 1.90153 A9 1.86839 0.00000 0.00000 0.00005 0.00005 1.86843 A10 2.03260 0.00000 0.00000 0.00006 0.00006 2.03266 A11 1.54592 0.00000 0.00000 0.00019 0.00019 1.54610 A12 1.78517 -0.00001 0.00000 -0.00035 -0.00035 1.78481 A13 1.91797 -0.00002 0.00000 -0.00006 -0.00006 1.91791 A14 1.91788 0.00002 0.00000 0.00009 0.00009 1.91797 A15 1.93009 0.00000 0.00000 -0.00001 -0.00001 1.93008 A16 1.87263 -0.00001 0.00000 -0.00008 -0.00008 1.87255 A17 1.91204 0.00002 0.00000 0.00023 0.00023 1.91227 A18 1.91234 -0.00001 0.00000 -0.00017 -0.00017 1.91217 A19 1.84702 0.00003 0.00000 0.00013 0.00013 1.84715 A20 1.84728 -0.00001 0.00000 -0.00020 -0.00020 1.84708 A21 2.06894 0.00000 0.00000 0.00001 0.00001 2.06895 A22 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A23 2.09670 0.00000 0.00000 -0.00002 -0.00002 2.09668 A24 2.06893 0.00000 0.00000 -0.00001 -0.00001 2.06893 A25 2.09023 0.00000 0.00000 0.00001 0.00001 2.09024 A26 2.09667 0.00000 0.00000 0.00001 0.00001 2.09668 A27 1.69845 0.00000 0.00000 0.00007 0.00007 1.69853 A28 1.64375 0.00000 0.00000 0.00021 0.00021 1.64396 A29 1.73640 0.00000 0.00000 -0.00012 -0.00012 1.73627 A30 2.10619 0.00000 0.00000 -0.00013 -0.00013 2.10606 A31 2.07697 0.00000 0.00000 -0.00002 -0.00002 2.07694 A32 2.02359 0.00000 0.00000 0.00008 0.00008 2.02367 A33 1.96918 0.00000 0.00000 0.00000 0.00000 1.96918 A34 1.92269 0.00000 0.00000 0.00004 0.00005 1.92274 A35 1.88602 0.00000 0.00000 -0.00006 -0.00006 1.88596 A36 1.93669 0.00000 0.00000 -0.00003 -0.00003 1.93667 A37 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A38 1.83821 0.00000 0.00000 0.00005 0.00005 1.83825 A39 1.96919 0.00000 0.00000 -0.00001 -0.00001 1.96918 A40 1.93664 0.00000 0.00000 0.00003 0.00003 1.93667 A41 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A42 1.92279 0.00000 0.00000 -0.00005 -0.00005 1.92274 A43 1.88590 0.00000 0.00000 0.00007 0.00007 1.88597 A44 1.83828 0.00000 0.00000 -0.00003 -0.00003 1.83824 A45 1.69860 0.00000 0.00000 -0.00016 -0.00016 1.69845 A46 1.64405 0.00000 0.00000 -0.00016 -0.00016 1.64390 A47 1.73606 0.00000 0.00000 0.00017 0.00017 1.73623 A48 2.10594 0.00000 0.00000 0.00014 0.00014 2.10608 A49 2.07700 0.00000 0.00000 -0.00003 -0.00003 2.07697 A50 2.02375 0.00000 0.00000 -0.00004 -0.00004 2.02370 D1 0.00074 0.00000 0.00000 -0.00044 -0.00044 0.00029 D2 2.59294 0.00000 0.00000 -0.00034 -0.00034 2.59261 D3 -1.77197 0.00000 0.00000 -0.00067 -0.00067 -1.77265 D4 -2.59180 -0.00001 0.00000 -0.00053 -0.00053 -2.59233 D5 0.00041 0.00000 0.00000 -0.00043 -0.00043 -0.00002 D6 1.91868 -0.00001 0.00000 -0.00076 -0.00076 1.91791 D7 1.77347 0.00000 0.00000 -0.00050 -0.00050 1.77297 D8 -1.91751 0.00001 0.00000 -0.00039 -0.00039 -1.91790 D9 0.00076 0.00000 0.00000 -0.00073 -0.00073 0.00003 D10 0.18696 0.00001 0.00000 0.00075 0.00075 0.18770 D11 -2.47204 0.00000 0.00000 0.00061 0.00061 -2.47142 D12 2.16044 0.00000 0.00000 0.00067 0.00067 2.16111 D13 0.99583 0.00000 0.00000 0.00065 0.00065 0.99648 D14 -1.12765 0.00000 0.00000 0.00056 0.00056 -1.12708 D15 3.11001 -0.00001 0.00000 0.00061 0.00061 3.11063 D16 -3.04065 0.00000 0.00000 0.00080 0.00080 -3.03985 D17 1.11906 0.00000 0.00000 0.00071 0.00071 1.11976 D18 -0.92647 0.00000 0.00000 0.00076 0.00076 -0.92571 D19 -1.00224 0.00001 0.00000 0.00083 0.00083 -1.00141 D20 -3.12572 0.00001 0.00000 0.00074 0.00074 -3.12498 D21 1.11194 0.00001 0.00000 0.00079 0.00079 1.11273 D22 -0.18765 0.00000 0.00000 0.00000 0.00000 -0.18766 D23 2.47113 0.00001 0.00000 0.00003 0.00003 2.47116 D24 -2.16126 0.00000 0.00000 0.00007 0.00007 -2.16118 D25 -0.99716 0.00000 0.00000 0.00062 0.00062 -0.99653 D26 1.12649 0.00000 0.00000 0.00055 0.00055 1.12703 D27 -3.11134 0.00000 0.00000 0.00066 0.00066 -3.11069 D28 3.03919 0.00000 0.00000 0.00067 0.00067 3.03986 D29 -1.12035 0.00000 0.00000 0.00059 0.00059 -1.11976 D30 0.92500 0.00000 0.00000 0.00070 0.00070 0.92571 D31 1.00081 0.00000 0.00000 0.00059 0.00059 1.00141 D32 3.12446 0.00000 0.00000 0.00052 0.00052 3.12498 D33 -1.11337 0.00000 0.00000 0.00063 0.00063 -1.11274 D34 1.78310 0.00001 0.00000 -0.00073 -0.00073 1.78237 D35 -0.30153 0.00000 0.00000 -0.00075 -0.00075 -0.30229 D36 -2.37622 0.00001 0.00000 -0.00063 -0.00063 -2.37685 D37 -1.78288 0.00001 0.00000 0.00052 0.00052 -1.78236 D38 0.30181 0.00000 0.00000 0.00045 0.00045 0.30226 D39 2.37631 0.00000 0.00000 0.00058 0.00058 2.37689 D40 0.00042 0.00000 0.00000 -0.00033 -0.00033 0.00009 D41 2.89329 0.00000 0.00000 -0.00026 -0.00026 2.89303 D42 -2.89268 0.00000 0.00000 -0.00026 -0.00026 -2.89294 D43 0.00020 0.00000 0.00000 -0.00020 -0.00020 0.00000 D44 -1.15251 0.00000 0.00000 0.00015 0.00015 -1.15236 D45 0.58098 0.00000 0.00000 -0.00010 -0.00010 0.58088 D46 -2.98725 0.00000 0.00000 0.00006 0.00006 -2.98719 D47 1.73964 0.00000 0.00000 0.00009 0.00009 1.73973 D48 -2.81006 0.00000 0.00000 -0.00016 -0.00016 -2.81022 D49 -0.09510 0.00000 0.00000 0.00000 0.00000 -0.09511 D50 1.15216 0.00000 0.00000 0.00018 0.00018 1.15234 D51 -0.58092 0.00000 0.00000 -0.00009 -0.00009 -0.58101 D52 2.98720 0.00000 0.00000 0.00007 0.00007 2.98727 D53 -1.73978 0.00000 0.00000 0.00011 0.00011 -1.73966 D54 2.81033 0.00000 0.00000 -0.00015 -0.00015 2.81017 D55 0.09526 0.00000 0.00000 0.00000 0.00000 0.09527 D56 -1.21423 0.00000 0.00000 0.00077 0.00077 -1.21346 D57 0.96072 0.00000 0.00000 0.00076 0.00076 0.96148 D58 2.96035 0.00000 0.00000 0.00081 0.00081 2.96116 D59 0.54953 0.00000 0.00000 0.00096 0.00096 0.55049 D60 2.72448 0.00000 0.00000 0.00096 0.00096 2.72543 D61 -1.55908 0.00000 0.00000 0.00100 0.00100 -1.55808 D62 -3.00619 0.00000 0.00000 0.00079 0.00079 -3.00540 D63 -0.83124 0.00000 0.00000 0.00078 0.00078 -0.83045 D64 1.16839 0.00000 0.00000 0.00083 0.00083 1.16922 D65 0.00129 0.00000 0.00000 -0.00130 -0.00130 -0.00001 D66 2.16867 0.00000 0.00000 -0.00135 -0.00135 2.16732 D67 -2.09594 0.00000 0.00000 -0.00138 -0.00138 -2.09732 D68 -2.16599 0.00000 0.00000 -0.00134 -0.00134 -2.16732 D69 0.00140 0.00000 0.00000 -0.00139 -0.00139 0.00000 D70 2.01997 0.00000 0.00000 -0.00142 -0.00142 2.01855 D71 2.09868 0.00000 0.00000 -0.00138 -0.00138 2.09731 D72 -2.01712 0.00000 0.00000 -0.00143 -0.00143 -2.01855 D73 0.00145 0.00000 0.00000 -0.00146 -0.00146 -0.00001 D74 1.21267 0.00000 0.00000 0.00072 0.00072 1.21339 D75 -0.55141 0.00000 0.00000 0.00098 0.00098 -0.55044 D76 3.00443 0.00000 0.00000 0.00082 0.00082 3.00525 D77 -0.96230 0.00000 0.00000 0.00073 0.00073 -0.96157 D78 -2.72638 0.00000 0.00000 0.00099 0.00099 -2.72539 D79 0.82946 0.00000 0.00000 0.00083 0.00083 0.83029 D80 -2.96200 0.00000 0.00000 0.00077 0.00077 -2.96123 D81 1.55711 0.00000 0.00000 0.00102 0.00102 1.55812 D82 -1.17023 0.00000 0.00000 0.00086 0.00086 -1.16937 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.002500 0.001800 NO RMS Displacement 0.000598 0.001200 YES Predicted change in Energy=-5.683608D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.716608 -0.691544 -0.871222 2 6 0 -0.716651 0.691855 -0.870864 3 6 0 -2.578940 -0.000228 0.173431 4 1 0 -0.388837 1.346565 -1.666688 5 1 0 -3.467306 -0.000153 -0.482921 6 1 0 -0.388555 -1.345935 -1.667201 7 8 0 -1.780420 -1.144085 -0.094303 8 8 0 -1.780521 1.143949 -0.093720 9 1 0 -2.878029 -0.000463 1.225299 10 6 0 0.785370 -0.705988 1.529067 11 6 0 0.785274 0.705450 1.529352 12 6 0 1.107746 1.366374 0.358349 13 6 0 2.115519 0.779086 -0.607879 14 6 0 2.115672 -0.778576 -0.608166 15 6 0 1.108026 -1.366418 0.357848 16 1 0 0.318656 -1.245806 2.349136 17 1 0 0.318492 1.244874 2.349639 18 1 0 0.970285 2.445325 0.306067 19 1 0 1.944178 1.172192 -1.619026 20 1 0 1.944413 -1.171346 -1.619457 21 1 0 0.970650 -2.445355 0.305093 22 1 0 3.113022 -1.139573 -0.321512 23 1 0 3.112792 1.140179 -0.321085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383400 0.000000 3 C 2.244438 2.244472 0.000000 4 H 2.212259 1.081407 3.161715 0.000000 5 H 2.862716 2.862775 1.104533 3.562574 0.000000 6 H 1.081401 2.212327 3.161746 2.692501 3.562634 7 O 1.392873 2.259498 1.420466 3.257643 2.074895 8 O 2.259526 1.392897 1.420557 2.109993 2.075016 9 H 3.089456 3.089460 1.093563 4.046499 1.807004 10 C 2.831525 3.157483 3.695190 3.975498 4.757263 11 C 3.157531 2.831431 3.695191 3.464713 4.757264 12 C 3.012498 2.300948 3.936172 2.518119 4.848323 13 C 3.202038 2.845691 4.822419 2.777572 5.638331 14 C 2.845801 3.202066 4.822458 3.450979 5.638375 15 C 2.301164 3.012585 3.936267 3.701300 4.848426 16 H 3.427781 3.898050 3.831608 4.831953 4.889347 17 H 3.898088 3.427680 3.831615 4.079404 4.889351 18 H 3.751209 2.702883 4.312230 2.635573 5.127873 19 H 3.333543 2.805438 5.004605 2.340008 5.652371 20 H 2.805547 3.333642 5.004667 3.433098 5.652443 21 H 2.703037 3.751260 4.312258 4.484951 5.127908 22 H 3.894737 4.280456 5.825934 4.500377 6.680198 23 H 4.280440 3.894597 5.825881 3.756946 6.680138 6 7 8 9 10 6 H 0.000000 7 O 2.109986 0.000000 8 O 3.257750 2.288034 0.000000 9 H 4.046521 2.062515 2.062525 0.000000 10 C 3.464644 3.067660 3.555207 3.743064 0.000000 11 C 3.975425 3.555253 3.067564 3.743067 1.411438 12 C 3.701134 3.853415 2.931881 4.301889 2.401915 13 C 3.450836 4.375008 3.946723 5.376222 2.922547 14 C 2.777518 3.946795 4.375052 5.376253 2.518479 15 C 2.518133 2.932063 3.853512 4.301969 1.382761 16 H 4.079354 3.222865 4.010613 3.610081 1.087077 17 H 4.831895 4.010662 3.222738 3.610089 2.167297 18 H 4.484850 4.539883 3.069258 4.651493 3.385365 19 H 3.432919 4.643550 4.025015 5.720051 3.844592 20 H 2.339979 4.025074 4.643662 5.720100 3.387203 21 H 2.635547 3.069399 4.539945 4.651517 2.134909 22 H 3.756927 4.898716 5.404917 6.291493 3.005096 23 H 4.500247 5.404889 4.898594 6.291447 3.499756 11 12 13 14 15 11 C 0.000000 12 C 1.382772 0.000000 13 C 2.518478 1.514632 0.000000 14 C 2.922546 2.559468 1.557662 0.000000 15 C 2.401922 2.732793 2.559465 1.514626 0.000000 16 H 2.167298 3.377778 4.009095 3.491876 2.145432 17 H 1.087076 2.145442 3.491873 4.009091 3.377786 18 H 2.134905 1.088927 2.218831 3.541365 3.814582 19 H 3.387210 2.155768 1.098321 2.203802 3.324413 20 H 3.844602 3.324418 2.203805 1.098320 2.155767 21 H 3.385373 3.814566 3.541365 2.218844 1.088926 22 H 3.499745 3.280718 2.181346 1.098725 2.129084 23 H 3.005070 2.129086 1.098723 2.181349 3.280711 16 17 18 19 20 16 H 0.000000 17 H 2.490680 0.000000 18 H 4.268864 2.458069 0.000000 19 H 4.922941 4.289340 2.505058 0.000000 20 H 4.289330 4.922952 4.211517 2.343538 0.000000 21 H 2.458073 4.268872 4.890680 4.211489 2.505036 22 H 3.866797 4.542029 4.223347 2.897239 1.746802 23 H 4.542048 3.866761 2.585935 1.746807 2.897245 21 22 23 21 H 0.000000 22 H 2.586012 0.000000 23 H 4.223379 2.279752 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 -0.755858 -0.691691 -0.889844 2 6 0 -0.755828 0.691709 -0.889777 3 6 0 -2.587686 -0.000060 0.207222 4 1 0 -0.450757 1.346235 -1.694743 5 1 0 -3.494365 -0.000076 -0.423591 6 1 0 -0.450613 -1.346266 -1.694695 7 8 0 -1.797158 -1.144014 -0.082879 8 8 0 -1.797138 1.144020 -0.082776 9 1 0 -2.856729 -0.000058 1.267174 10 6 0 0.813797 -0.705710 1.466746 11 6 0 0.813774 0.705729 1.466736 12 6 0 1.102831 1.366391 0.286893 13 6 0 2.082682 0.778848 -0.707490 14 6 0 2.082755 -0.778814 -0.707452 15 6 0 1.102972 -1.366402 0.286961 16 1 0 0.370578 -1.245332 2.299874 17 1 0 0.370542 1.245349 2.299857 18 1 0 0.963988 2.445337 0.238316 19 1 0 1.882661 1.171751 -1.713436 20 1 0 1.882776 -1.171788 -1.713379 21 1 0 0.964102 -2.445343 0.238364 22 1 0 3.087839 -1.139802 -0.449212 23 1 0 3.087726 1.139949 -0.449260 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534758 0.9990305 0.9274045 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 649.1445432449 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: "\\icnas2.cc.ic.ac.uk\hjk114\3rd Year Labs\ex 2\ex2-ENDO-B3LYP-noeigen.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000224 0.000023 -0.000051 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=164757679. 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) = -500.490586527 A.U. after 7 cycles NFock= 7 Conv=0.94D-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 -0.000005308 0.000005316 0.000009172 2 6 -0.000010161 0.000004832 -0.000001753 3 6 0.000005686 0.000032488 -0.000000500 4 1 0.000002697 0.000001678 0.000003051 5 1 -0.000001841 0.000007080 0.000003705 6 1 -0.000004015 0.000001768 -0.000001694 7 8 0.000014938 -0.000026741 0.000000170 8 8 -0.000007348 -0.000022157 -0.000007038 9 1 0.000003962 -0.000003442 0.000001971 10 6 0.000001821 -0.000000522 0.000000810 11 6 -0.000001501 0.000000145 -0.000001955 12 6 0.000005066 0.000000792 0.000002958 13 6 -0.000002063 -0.000000291 -0.000001870 14 6 0.000000001 0.000000243 -0.000001200 15 6 -0.000002063 -0.000000658 0.000000118 16 1 0.000000606 0.000000265 -0.000000369 17 1 0.000000598 -0.000000139 -0.000000224 18 1 -0.000001060 -0.000000064 -0.000001008 19 1 -0.000000729 -0.000000114 -0.000000931 20 1 -0.000001218 0.000000229 -0.000001237 21 1 0.000002442 -0.000000367 0.000001061 22 1 -0.000000546 -0.000000368 -0.000001675 23 1 0.000000037 0.000000025 -0.000001561 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032488 RMS 0.000006715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021550 RMS 0.000003127 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 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03886 0.00022 0.00212 0.00336 0.00553 Eigenvalues --- 0.01342 0.01445 0.01492 0.01605 0.02302 Eigenvalues --- 0.02439 0.02540 0.02829 0.03211 0.03537 Eigenvalues --- 0.03634 0.04080 0.04362 0.04665 0.05174 Eigenvalues --- 0.05193 0.05472 0.07049 0.07206 0.07506 Eigenvalues --- 0.07507 0.07956 0.08524 0.09167 0.09529 Eigenvalues --- 0.09747 0.10198 0.10658 0.11059 0.11804 Eigenvalues --- 0.11868 0.12685 0.14573 0.18611 0.18956 Eigenvalues --- 0.23276 0.25512 0.25858 0.25894 0.28658 Eigenvalues --- 0.29303 0.29885 0.30411 0.31512 0.31913 Eigenvalues --- 0.31977 0.32765 0.33984 0.35268 0.35272 Eigenvalues --- 0.35974 0.36065 0.37444 0.38793 0.39121 Eigenvalues --- 0.41571 0.41607 0.43842 Eigenvectors required to have negative eigenvalues: R4 R7 D2 D4 D11 1 -0.56585 -0.55768 -0.17505 0.17451 0.15374 D23 R1 D45 D51 D75 1 -0.15263 0.12318 0.11861 -0.11657 -0.11314 RFO step: Lambda0=1.782764006D-10 Lambda=-2.57799977D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00046418 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61425 0.00000 0.00000 0.00001 0.00001 2.61426 R2 2.04355 0.00000 0.00000 0.00000 0.00000 2.04356 R3 2.63215 0.00000 0.00000 -0.00004 -0.00004 2.63211 R4 4.34857 0.00000 0.00000 -0.00005 -0.00005 4.34852 R5 2.04356 0.00000 0.00000 -0.00001 -0.00001 2.04356 R6 2.63219 -0.00001 0.00000 -0.00006 -0.00006 2.63214 R7 4.34816 0.00000 0.00000 0.00000 0.00000 4.34816 R8 2.08726 0.00000 0.00000 -0.00001 -0.00001 2.08726 R9 2.68429 0.00002 0.00000 0.00019 0.00019 2.68449 R10 2.68446 -0.00002 0.00000 -0.00016 -0.00016 2.68430 R11 2.06654 0.00000 0.00000 0.00001 0.00001 2.06654 R12 2.66723 0.00000 0.00000 -0.00001 -0.00001 2.66723 R13 2.61304 0.00000 0.00000 0.00002 0.00002 2.61306 R14 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R15 2.61306 0.00000 0.00000 0.00001 0.00001 2.61307 R16 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R17 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R18 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R19 2.94355 0.00000 0.00000 0.00000 0.00000 2.94355 R20 2.07553 0.00000 0.00000 -0.00001 -0.00001 2.07552 R21 2.07628 0.00000 0.00000 0.00000 0.00000 2.07629 R22 2.86223 0.00000 0.00000 0.00001 0.00001 2.86224 R23 2.07552 0.00000 0.00000 0.00001 0.00001 2.07554 R24 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R25 2.05777 0.00000 0.00000 0.00000 0.00000 2.05778 A1 2.22098 0.00000 0.00000 -0.00008 -0.00008 2.22090 A2 1.90152 0.00000 0.00000 0.00003 0.00003 1.90156 A3 1.86833 0.00000 0.00000 0.00001 0.00001 1.86834 A4 2.03269 0.00000 0.00000 -0.00004 -0.00004 2.03266 A5 1.54592 0.00000 0.00000 -0.00002 -0.00002 1.54590 A6 1.78482 0.00000 0.00000 0.00016 0.00016 1.78499 A7 2.22084 0.00000 0.00000 0.00004 0.00004 2.22089 A8 1.90153 0.00000 0.00000 0.00002 0.00002 1.90155 A9 1.86843 0.00000 0.00000 -0.00001 -0.00001 1.86842 A10 2.03266 0.00000 0.00000 -0.00004 -0.00004 2.03262 A11 1.54610 0.00000 0.00000 0.00005 0.00005 1.54615 A12 1.78481 0.00000 0.00000 -0.00009 -0.00009 1.78472 A13 1.91791 0.00001 0.00000 0.00006 0.00006 1.91797 A14 1.91797 -0.00001 0.00000 -0.00005 -0.00005 1.91792 A15 1.93008 0.00000 0.00000 -0.00002 -0.00002 1.93006 A16 1.87255 0.00000 0.00000 0.00005 0.00005 1.87260 A17 1.91227 -0.00001 0.00000 -0.00013 -0.00013 1.91214 A18 1.91217 0.00000 0.00000 0.00009 0.00009 1.91226 A19 1.84715 -0.00001 0.00000 0.00000 0.00000 1.84715 A20 1.84708 0.00000 0.00000 0.00014 0.00014 1.84722 A21 2.06895 0.00000 0.00000 0.00000 0.00000 2.06895 A22 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A23 2.09668 0.00000 0.00000 -0.00002 -0.00002 2.09665 A24 2.06893 0.00000 0.00000 -0.00001 -0.00001 2.06892 A25 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A26 2.09668 0.00000 0.00000 0.00002 0.00002 2.09671 A27 1.69853 0.00000 0.00000 0.00007 0.00007 1.69859 A28 1.64396 0.00000 0.00000 0.00011 0.00011 1.64407 A29 1.73627 0.00000 0.00000 -0.00011 -0.00011 1.73617 A30 2.10606 0.00000 0.00000 -0.00009 -0.00009 2.10597 A31 2.07694 0.00000 0.00000 0.00002 0.00002 2.07696 A32 2.02367 0.00000 0.00000 0.00004 0.00004 2.02372 A33 1.96918 0.00000 0.00000 0.00000 0.00000 1.96918 A34 1.92274 0.00000 0.00000 0.00004 0.00004 1.92278 A35 1.88596 0.00000 0.00000 -0.00005 -0.00005 1.88592 A36 1.93667 0.00000 0.00000 -0.00001 -0.00001 1.93666 A37 1.90562 0.00000 0.00000 -0.00001 -0.00001 1.90561 A38 1.83825 0.00000 0.00000 0.00002 0.00002 1.83827 A39 1.96918 0.00000 0.00000 0.00000 -0.00001 1.96917 A40 1.93667 0.00000 0.00000 0.00001 0.00001 1.93668 A41 1.90562 0.00000 0.00000 0.00001 0.00001 1.90563 A42 1.92274 0.00000 0.00000 -0.00004 -0.00004 1.92270 A43 1.88597 0.00000 0.00000 0.00005 0.00005 1.88602 A44 1.83824 0.00000 0.00000 -0.00002 -0.00002 1.83822 A45 1.69845 0.00000 0.00000 -0.00004 -0.00004 1.69841 A46 1.64390 0.00000 0.00000 -0.00011 -0.00011 1.64379 A47 1.73623 0.00000 0.00000 0.00011 0.00011 1.73634 A48 2.10608 0.00000 0.00000 0.00009 0.00009 2.10617 A49 2.07697 0.00000 0.00000 -0.00002 -0.00002 2.07695 A50 2.02370 0.00000 0.00000 -0.00006 -0.00006 2.02365 D1 0.00029 0.00000 0.00000 -0.00044 -0.00044 -0.00014 D2 2.59261 0.00000 0.00000 -0.00041 -0.00041 2.59220 D3 -1.77265 0.00000 0.00000 -0.00051 -0.00051 -1.77316 D4 -2.59233 0.00000 0.00000 -0.00027 -0.00027 -2.59261 D5 -0.00002 0.00000 0.00000 -0.00025 -0.00025 -0.00027 D6 1.91791 0.00000 0.00000 -0.00035 -0.00035 1.91756 D7 1.77297 0.00000 0.00000 -0.00049 -0.00049 1.77248 D8 -1.91790 0.00000 0.00000 -0.00046 -0.00046 -1.91836 D9 0.00003 0.00000 0.00000 -0.00056 -0.00056 -0.00054 D10 0.18770 0.00000 0.00000 -0.00022 -0.00022 0.18748 D11 -2.47142 0.00000 0.00000 -0.00006 -0.00006 -2.47149 D12 2.16111 0.00000 0.00000 -0.00012 -0.00012 2.16099 D13 0.99648 0.00000 0.00000 0.00049 0.00049 0.99697 D14 -1.12708 0.00000 0.00000 0.00043 0.00043 -1.12665 D15 3.11063 0.00000 0.00000 0.00049 0.00049 3.11112 D16 -3.03985 0.00000 0.00000 0.00040 0.00040 -3.03945 D17 1.11976 0.00000 0.00000 0.00034 0.00034 1.12011 D18 -0.92571 0.00000 0.00000 0.00041 0.00041 -0.92530 D19 -1.00141 0.00000 0.00000 0.00038 0.00038 -1.00103 D20 -3.12498 0.00000 0.00000 0.00032 0.00032 -3.12466 D21 1.11273 0.00000 0.00000 0.00038 0.00038 1.11311 D22 -0.18766 0.00000 0.00000 0.00058 0.00058 -0.18708 D23 2.47116 0.00000 0.00000 0.00063 0.00063 2.47179 D24 -2.16118 0.00000 0.00000 0.00064 0.00064 -2.16055 D25 -0.99653 0.00000 0.00000 0.00050 0.00050 -0.99604 D26 1.12703 0.00000 0.00000 0.00043 0.00043 1.12747 D27 -3.11069 0.00000 0.00000 0.00049 0.00049 -3.11020 D28 3.03986 0.00000 0.00000 0.00043 0.00043 3.04029 D29 -1.11976 0.00000 0.00000 0.00037 0.00037 -1.11939 D30 0.92571 0.00000 0.00000 0.00042 0.00042 0.92613 D31 1.00141 0.00000 0.00000 0.00047 0.00047 1.00188 D32 3.12498 0.00000 0.00000 0.00041 0.00041 3.12538 D33 -1.11274 0.00000 0.00000 0.00046 0.00046 -1.11229 D34 1.78237 0.00000 0.00000 0.00059 0.00059 1.78296 D35 -0.30229 0.00000 0.00000 0.00059 0.00059 -0.30170 D36 -2.37685 0.00000 0.00000 0.00052 0.00052 -2.37633 D37 -1.78236 -0.00001 0.00000 -0.00079 -0.00079 -1.78315 D38 0.30226 0.00000 0.00000 -0.00072 -0.00072 0.30154 D39 2.37689 0.00000 0.00000 -0.00080 -0.00080 2.37609 D40 0.00009 0.00000 0.00000 -0.00030 -0.00030 -0.00022 D41 2.89303 0.00000 0.00000 -0.00023 -0.00023 2.89281 D42 -2.89294 0.00000 0.00000 -0.00019 -0.00019 -2.89314 D43 0.00000 0.00000 0.00000 -0.00012 -0.00012 -0.00011 D44 -1.15236 0.00000 0.00000 0.00012 0.00012 -1.15223 D45 0.58088 0.00000 0.00000 -0.00001 -0.00001 0.58087 D46 -2.98719 0.00000 0.00000 0.00002 0.00002 -2.98717 D47 1.73973 0.00000 0.00000 0.00002 0.00002 1.73975 D48 -2.81022 0.00000 0.00000 -0.00012 -0.00012 -2.81034 D49 -0.09511 0.00000 0.00000 -0.00009 -0.00009 -0.09519 D50 1.15234 0.00000 0.00000 0.00011 0.00011 1.15245 D51 -0.58101 0.00000 0.00000 -0.00004 -0.00004 -0.58106 D52 2.98727 0.00000 0.00000 0.00003 0.00003 2.98730 D53 -1.73966 0.00000 0.00000 0.00004 0.00004 -1.73963 D54 2.81017 0.00000 0.00000 -0.00012 -0.00012 2.81005 D55 0.09527 0.00000 0.00000 -0.00004 -0.00004 0.09522 D56 -1.21346 0.00000 0.00000 0.00059 0.00059 -1.21287 D57 0.96148 0.00000 0.00000 0.00061 0.00061 0.96210 D58 2.96116 0.00000 0.00000 0.00063 0.00063 2.96179 D59 0.55049 0.00000 0.00000 0.00072 0.00072 0.55121 D60 2.72543 0.00000 0.00000 0.00074 0.00074 2.72618 D61 -1.55808 0.00000 0.00000 0.00076 0.00076 -1.55731 D62 -3.00540 0.00000 0.00000 0.00064 0.00064 -3.00476 D63 -0.83045 0.00000 0.00000 0.00067 0.00067 -0.82979 D64 1.16922 0.00000 0.00000 0.00069 0.00069 1.16991 D65 -0.00001 0.00000 0.00000 -0.00096 -0.00096 -0.00097 D66 2.16732 0.00000 0.00000 -0.00101 -0.00101 2.16631 D67 -2.09732 0.00000 0.00000 -0.00103 -0.00103 -2.09835 D68 -2.16732 0.00000 0.00000 -0.00101 -0.00101 -2.16833 D69 0.00000 0.00000 0.00000 -0.00107 -0.00107 -0.00106 D70 2.01855 0.00000 0.00000 -0.00108 -0.00108 2.01747 D71 2.09731 0.00000 0.00000 -0.00103 -0.00103 2.09628 D72 -2.01855 0.00000 0.00000 -0.00108 -0.00108 -2.01963 D73 -0.00001 0.00000 0.00000 -0.00110 -0.00110 -0.00111 D74 1.21339 0.00000 0.00000 0.00059 0.00059 1.21398 D75 -0.55044 0.00000 0.00000 0.00068 0.00068 -0.54975 D76 3.00525 0.00000 0.00000 0.00065 0.00065 3.00590 D77 -0.96157 0.00000 0.00000 0.00061 0.00061 -0.96095 D78 -2.72539 0.00000 0.00000 0.00071 0.00071 -2.72468 D79 0.83029 0.00000 0.00000 0.00068 0.00068 0.83097 D80 -2.96123 0.00000 0.00000 0.00063 0.00063 -2.96060 D81 1.55812 0.00000 0.00000 0.00073 0.00073 1.55885 D82 -1.16937 0.00000 0.00000 0.00069 0.00069 -1.16868 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.002065 0.001800 NO RMS Displacement 0.000464 0.001200 YES Predicted change in Energy=-1.280012D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.716634 -0.691843 -0.871110 2 6 0 -0.716558 0.691561 -0.871272 3 6 0 -2.578808 0.000096 0.173555 4 1 0 -0.388480 1.345979 -1.667222 5 1 0 -3.467549 -0.000048 -0.482284 6 1 0 -0.388744 -1.346494 -1.666944 7 8 0 -1.780458 -1.144038 -0.094043 8 8 0 -1.780555 1.144049 -0.094586 9 1 0 -2.877312 0.000267 1.225592 10 6 0 0.785432 -0.706058 1.529051 11 6 0 0.784937 0.705377 1.529301 12 6 0 1.107469 1.366354 0.358341 13 6 0 2.115668 0.779234 -0.607541 14 6 0 2.115536 -0.778425 -0.608398 15 6 0 1.108169 -1.366432 0.357813 16 1 0 0.318859 -1.245988 2.349126 17 1 0 0.317892 1.244692 2.349512 18 1 0 0.969750 2.445266 0.305985 19 1 0 1.945014 1.172731 -1.618647 20 1 0 1.943741 -1.170805 -1.619756 21 1 0 0.971073 -2.445409 0.305110 22 1 0 3.112951 -1.139717 -0.322352 23 1 0 3.112834 1.140029 -0.319992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383404 0.000000 3 C 2.244504 2.244496 0.000000 4 H 2.212283 1.081404 3.161866 0.000000 5 H 2.863093 2.863143 1.104529 3.563220 0.000000 6 H 1.081403 2.212290 3.161823 2.692473 3.563058 7 O 1.392852 2.259512 1.420569 3.257711 2.075023 8 O 2.259517 1.392866 1.420470 2.109937 2.074901 9 H 3.089289 3.089269 1.093566 4.046431 1.806992 10 C 2.831462 3.157668 3.695151 3.975561 4.757286 11 C 3.157358 2.831506 3.694625 3.464829 4.756862 12 C 3.012486 2.300949 3.935664 2.518170 4.848143 13 C 3.202416 2.845830 4.822373 2.777567 5.638731 14 C 2.845645 3.201675 4.822283 3.450260 5.638494 15 C 2.301135 3.012576 3.936388 3.701066 4.848707 16 H 3.427717 3.898352 3.831751 4.832150 4.889390 17 H 3.897796 3.427753 3.830755 4.079629 4.888559 18 H 3.751120 2.702786 4.311457 2.635673 5.127432 19 H 3.334638 2.806075 5.005200 2.340420 5.653545 20 H 2.804901 3.332541 5.004041 3.431574 5.652130 21 H 2.703117 3.751340 4.312709 4.484763 5.128464 22 H 3.894541 4.280191 5.825910 4.499709 6.680375 23 H 4.280690 3.894775 5.825618 3.757212 6.680386 6 7 8 9 10 6 H 0.000000 7 O 2.109946 0.000000 8 O 3.257646 2.288087 0.000000 9 H 4.046418 2.062513 2.062519 0.000000 10 C 3.464568 3.067582 3.555754 3.742550 0.000000 11 C 3.975385 3.554833 3.067767 3.741856 1.411435 12 C 3.701348 3.853161 2.931765 4.300791 2.401909 13 C 3.451541 4.375209 3.946742 5.375595 2.922439 14 C 2.777524 3.946772 4.374864 5.375724 2.518552 15 C 2.518091 2.932200 3.853817 4.301739 1.382770 16 H 4.079169 3.222826 4.011427 3.609846 1.087077 17 H 4.831718 4.009996 3.222922 3.608479 2.167297 18 H 4.485020 4.539469 3.068844 4.650117 3.385367 19 H 3.434421 4.644456 4.025351 5.720069 3.844799 20 H 2.339568 4.024696 4.642744 5.719263 3.387131 21 H 2.635472 3.069823 4.540421 4.651739 2.134909 22 H 3.756668 4.898735 5.404986 6.291180 3.005511 23 H 4.500902 5.404843 4.898580 6.290448 3.499114 11 12 13 14 15 11 C 0.000000 12 C 1.382775 0.000000 13 C 2.518411 1.514630 0.000000 14 C 2.922657 2.559465 1.557659 0.000000 15 C 2.401927 2.732786 2.559462 1.514630 0.000000 16 H 2.167295 3.377790 4.008981 3.491936 2.145424 17 H 1.087078 2.145460 3.491821 4.009210 3.377776 18 H 2.134918 1.088926 2.218856 3.541343 3.814563 19 H 3.387296 2.155795 1.098316 2.203790 3.324763 20 H 3.844404 3.324063 2.203812 1.098326 2.155744 21 H 3.385372 3.814574 3.541377 2.218812 1.088928 22 H 3.500377 3.281112 2.181348 1.098723 2.129126 23 H 3.004648 2.129049 1.098725 2.181341 3.280312 16 17 18 19 20 16 H 0.000000 17 H 2.490680 0.000000 18 H 4.268893 2.458109 0.000000 19 H 4.923190 4.289404 2.504934 0.000000 20 H 4.289280 4.922713 4.211070 2.343536 0.000000 21 H 2.458047 4.268848 4.890676 4.211928 2.505157 22 H 3.867175 4.542755 4.223769 2.896874 1.746791 23 H 4.541318 3.866382 2.586175 1.746820 2.897605 21 22 23 21 H 0.000000 22 H 2.585766 0.000000 23 H 4.222944 2.279747 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 -0.755846 -0.691710 -0.889902 2 6 0 -0.755783 0.691694 -0.889858 3 6 0 -2.587526 0.000054 0.207463 4 1 0 -0.450503 1.346234 -1.694728 5 1 0 -3.494580 0.000000 -0.422805 6 1 0 -0.450745 -1.346239 -1.694847 7 8 0 -1.797112 -1.144033 -0.082929 8 8 0 -1.797237 1.144055 -0.083125 9 1 0 -2.855955 0.000064 1.267573 10 6 0 0.813949 -0.706272 1.466517 11 6 0 0.813453 0.705164 1.466993 12 6 0 1.102511 1.366320 0.287424 13 6 0 2.082804 0.779354 -0.706861 14 6 0 2.082656 -0.778305 -0.707948 15 6 0 1.103210 -1.366466 0.286465 16 1 0 0.370917 -1.246329 2.299463 17 1 0 0.369948 1.244351 2.300250 18 1 0 0.963352 2.445238 0.239173 19 1 0 1.883428 1.173001 -1.712639 20 1 0 1.882137 -1.170534 -1.714063 21 1 0 0.964675 -2.445437 0.237525 22 1 0 3.087813 -1.139630 -0.450470 23 1 0 3.087751 1.140115 -0.447766 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534321 0.9990519 0.9274273 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 649.1459451622 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: "\\icnas2.cc.ic.ac.uk\hjk114\3rd Year Labs\ex 2\ex2-ENDO-B3LYP-noeigen.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000151 0.000006 -0.000028 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=164757679. 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) = -500.490586530 A.U. after 7 cycles NFock= 7 Conv=0.72D-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 0.000001260 -0.000002215 -0.000004946 2 6 0.000001598 -0.000007694 0.000000669 3 6 -0.000000357 -0.000030364 0.000003065 4 1 -0.000002681 -0.000001131 -0.000001082 5 1 -0.000000709 -0.000006842 0.000002934 6 1 0.000002056 -0.000000103 0.000001007 7 8 -0.000010867 0.000022854 -0.000002809 8 8 0.000009791 0.000022022 0.000007475 9 1 -0.000000211 0.000003486 0.000002738 10 6 -0.000000635 -0.000000145 -0.000001501 11 6 -0.000000064 0.000000942 -0.000001435 12 6 -0.000000684 -0.000000355 0.000000781 13 6 0.000000058 0.000000000 -0.000000439 14 6 -0.000000613 -0.000001385 -0.000001517 15 6 0.000001272 0.000000307 -0.000000254 16 1 0.000001666 0.000000030 0.000000068 17 1 0.000001589 0.000000091 0.000000013 18 1 0.000001334 0.000000158 0.000000260 19 1 -0.000002292 -0.000000378 -0.000001009 20 1 0.000000304 -0.000000394 -0.000000780 21 1 -0.000001118 0.000000087 0.000000247 22 1 -0.000000361 0.000000311 -0.000000519 23 1 -0.000000335 0.000000717 -0.000002966 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030364 RMS 0.000005946 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019914 RMS 0.000002724 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 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03878 0.00030 0.00211 0.00339 0.00550 Eigenvalues --- 0.01342 0.01443 0.01491 0.01606 0.02301 Eigenvalues --- 0.02438 0.02538 0.02819 0.03210 0.03533 Eigenvalues --- 0.03633 0.04079 0.04362 0.04665 0.05165 Eigenvalues --- 0.05193 0.05469 0.06954 0.07205 0.07494 Eigenvalues --- 0.07506 0.07958 0.08524 0.09157 0.09516 Eigenvalues --- 0.09757 0.10208 0.10659 0.11066 0.11804 Eigenvalues --- 0.11868 0.12687 0.14573 0.18610 0.18942 Eigenvalues --- 0.23269 0.25512 0.25874 0.25894 0.28657 Eigenvalues --- 0.29307 0.29885 0.30411 0.31512 0.31913 Eigenvalues --- 0.31977 0.32768 0.33987 0.35268 0.35272 Eigenvalues --- 0.35974 0.36066 0.37469 0.38793 0.39127 Eigenvalues --- 0.41570 0.41612 0.43843 Eigenvectors required to have negative eigenvalues: R4 R7 D2 D4 D11 1 -0.56545 -0.55806 -0.17487 0.17468 0.15377 D23 R1 D45 D51 D75 1 -0.15298 0.12304 0.11863 -0.11655 -0.11333 RFO step: Lambda0=1.966055790D-12 Lambda=-2.10685203D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00050514 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61426 0.00000 0.00000 -0.00001 -0.00001 2.61425 R2 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R3 2.63211 0.00000 0.00000 0.00003 0.00003 2.63214 R4 4.34852 0.00000 0.00000 -0.00029 -0.00029 4.34822 R5 2.04356 0.00000 0.00000 0.00000 0.00000 2.04355 R6 2.63214 0.00001 0.00000 -0.00002 -0.00002 2.63212 R7 4.34816 0.00000 0.00000 0.00033 0.00033 4.34850 R8 2.08726 0.00000 0.00000 0.00000 0.00000 2.08726 R9 2.68449 -0.00002 0.00000 -0.00005 -0.00005 2.68443 R10 2.68430 0.00002 0.00000 0.00005 0.00005 2.68435 R11 2.06654 0.00000 0.00000 0.00000 0.00000 2.06654 R12 2.66723 0.00000 0.00000 0.00000 0.00000 2.66723 R13 2.61306 0.00000 0.00000 0.00001 0.00001 2.61306 R14 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R15 2.61307 0.00000 0.00000 -0.00001 -0.00001 2.61306 R16 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R17 2.86224 0.00000 0.00000 0.00000 0.00000 2.86223 R18 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R19 2.94355 0.00000 0.00000 0.00000 0.00000 2.94355 R20 2.07552 0.00000 0.00000 0.00001 0.00001 2.07553 R21 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R22 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R23 2.07554 0.00000 0.00000 -0.00001 -0.00001 2.07552 R24 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R25 2.05778 0.00000 0.00000 0.00000 0.00000 2.05777 A1 2.22090 0.00000 0.00000 -0.00003 -0.00003 2.22087 A2 1.90156 0.00000 0.00000 0.00000 0.00000 1.90156 A3 1.86834 0.00000 0.00000 0.00007 0.00007 1.86841 A4 2.03266 0.00000 0.00000 -0.00003 -0.00003 2.03263 A5 1.54590 0.00000 0.00000 0.00016 0.00016 1.54606 A6 1.78499 0.00000 0.00000 -0.00015 -0.00015 1.78483 A7 2.22089 0.00000 0.00000 0.00004 0.00004 2.22092 A8 1.90155 0.00000 0.00000 0.00000 0.00000 1.90155 A9 1.86842 0.00000 0.00000 -0.00007 -0.00007 1.86835 A10 2.03262 0.00000 0.00000 0.00002 0.00002 2.03265 A11 1.54615 0.00000 0.00000 -0.00018 -0.00018 1.54597 A12 1.78472 0.00000 0.00000 0.00017 0.00017 1.78490 A13 1.91797 -0.00001 0.00000 -0.00001 -0.00001 1.91796 A14 1.91792 0.00001 0.00000 0.00001 0.00001 1.91793 A15 1.93006 0.00000 0.00000 0.00000 0.00000 1.93006 A16 1.87260 0.00000 0.00000 0.00000 0.00000 1.87260 A17 1.91214 0.00000 0.00000 0.00005 0.00005 1.91218 A18 1.91226 0.00000 0.00000 -0.00004 -0.00004 1.91222 A19 1.84715 0.00001 0.00000 0.00002 0.00002 1.84717 A20 1.84722 -0.00001 0.00000 -0.00001 -0.00001 1.84721 A21 2.06895 0.00000 0.00000 -0.00003 -0.00003 2.06892 A22 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A23 2.09665 0.00000 0.00000 0.00004 0.00004 2.09669 A24 2.06892 0.00000 0.00000 0.00003 0.00003 2.06895 A25 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A26 2.09671 0.00000 0.00000 -0.00003 -0.00003 2.09667 A27 1.69859 0.00000 0.00000 -0.00011 -0.00011 1.69848 A28 1.64407 0.00000 0.00000 -0.00022 -0.00022 1.64385 A29 1.73617 0.00000 0.00000 0.00011 0.00011 1.73628 A30 2.10597 0.00000 0.00000 0.00014 0.00014 2.10610 A31 2.07696 0.00000 0.00000 -0.00001 -0.00001 2.07696 A32 2.02372 0.00000 0.00000 -0.00004 -0.00004 2.02368 A33 1.96918 0.00000 0.00000 -0.00001 -0.00001 1.96917 A34 1.92278 0.00000 0.00000 -0.00005 -0.00005 1.92273 A35 1.88592 0.00000 0.00000 0.00007 0.00007 1.88599 A36 1.93666 0.00000 0.00000 0.00001 0.00001 1.93667 A37 1.90561 0.00000 0.00000 0.00001 0.00001 1.90562 A38 1.83827 0.00000 0.00000 -0.00004 -0.00004 1.83824 A39 1.96917 0.00000 0.00000 0.00001 0.00001 1.96918 A40 1.93668 0.00000 0.00000 -0.00001 -0.00001 1.93667 A41 1.90563 0.00000 0.00000 -0.00001 -0.00001 1.90562 A42 1.92270 0.00000 0.00000 0.00005 0.00005 1.92275 A43 1.88602 0.00000 0.00000 -0.00008 -0.00008 1.88595 A44 1.83822 0.00000 0.00000 0.00004 0.00004 1.83826 A45 1.69841 0.00000 0.00000 0.00012 0.00012 1.69853 A46 1.64379 0.00000 0.00000 0.00021 0.00021 1.64400 A47 1.73634 0.00000 0.00000 -0.00012 -0.00012 1.73622 A48 2.10617 0.00000 0.00000 -0.00014 -0.00014 2.10603 A49 2.07695 0.00000 0.00000 0.00001 0.00001 2.07696 A50 2.02365 0.00000 0.00000 0.00004 0.00004 2.02369 D1 -0.00014 0.00000 0.00000 0.00006 0.00006 -0.00009 D2 2.59220 0.00000 0.00000 0.00018 0.00018 2.59238 D3 -1.77316 0.00000 0.00000 0.00035 0.00035 -1.77281 D4 -2.59261 0.00000 0.00000 0.00018 0.00018 -2.59243 D5 -0.00027 0.00000 0.00000 0.00030 0.00030 0.00003 D6 1.91756 0.00000 0.00000 0.00046 0.00046 1.91803 D7 1.77248 0.00000 0.00000 0.00031 0.00031 1.77280 D8 -1.91836 0.00000 0.00000 0.00044 0.00044 -1.91793 D9 -0.00054 0.00000 0.00000 0.00060 0.00060 0.00007 D10 0.18748 0.00000 0.00000 -0.00024 -0.00024 0.18724 D11 -2.47149 0.00000 0.00000 -0.00014 -0.00014 -2.47162 D12 2.16099 0.00000 0.00000 -0.00023 -0.00023 2.16076 D13 0.99697 0.00000 0.00000 -0.00052 -0.00052 0.99645 D14 -1.12665 0.00000 0.00000 -0.00044 -0.00044 -1.12710 D15 3.11112 0.00000 0.00000 -0.00051 -0.00051 3.11061 D16 -3.03945 0.00000 0.00000 -0.00048 -0.00048 -3.03993 D17 1.12011 0.00000 0.00000 -0.00040 -0.00040 1.11971 D18 -0.92530 0.00000 0.00000 -0.00047 -0.00047 -0.92577 D19 -1.00103 0.00000 0.00000 -0.00048 -0.00048 -1.00152 D20 -3.12466 0.00000 0.00000 -0.00041 -0.00041 -3.12507 D21 1.11311 0.00000 0.00000 -0.00047 -0.00047 1.11264 D22 -0.18708 0.00000 0.00000 -0.00022 -0.00022 -0.18730 D23 2.47179 0.00000 0.00000 -0.00011 -0.00011 2.47168 D24 -2.16055 0.00000 0.00000 -0.00022 -0.00022 -2.16077 D25 -0.99604 0.00000 0.00000 -0.00052 -0.00052 -0.99656 D26 1.12747 0.00000 0.00000 -0.00044 -0.00044 1.12703 D27 -3.11020 0.00000 0.00000 -0.00051 -0.00051 -3.11071 D28 3.04029 0.00000 0.00000 -0.00047 -0.00047 3.03982 D29 -1.11939 0.00000 0.00000 -0.00040 -0.00040 -1.11978 D30 0.92613 0.00000 0.00000 -0.00046 -0.00046 0.92567 D31 1.00188 0.00000 0.00000 -0.00047 -0.00047 1.00141 D32 3.12538 0.00000 0.00000 -0.00039 -0.00039 3.12499 D33 -1.11229 0.00000 0.00000 -0.00046 -0.00046 -1.11275 D34 1.78296 0.00000 0.00000 0.00011 0.00011 1.78307 D35 -0.30170 0.00000 0.00000 0.00010 0.00010 -0.30159 D36 -2.37633 0.00000 0.00000 0.00013 0.00013 -2.37620 D37 -1.78315 0.00000 0.00000 0.00009 0.00009 -1.78307 D38 0.30154 0.00000 0.00000 0.00007 0.00007 0.30162 D39 2.37609 0.00000 0.00000 0.00011 0.00011 2.37620 D40 -0.00022 0.00000 0.00000 0.00024 0.00024 0.00003 D41 2.89281 0.00000 0.00000 0.00021 0.00021 2.89301 D42 -2.89314 0.00000 0.00000 0.00019 0.00019 -2.89294 D43 -0.00011 0.00000 0.00000 0.00016 0.00016 0.00004 D44 -1.15223 0.00000 0.00000 -0.00014 -0.00014 -1.15238 D45 0.58087 0.00000 0.00000 0.00015 0.00015 0.58102 D46 -2.98717 0.00000 0.00000 -0.00008 -0.00008 -2.98725 D47 1.73975 0.00000 0.00000 -0.00010 -0.00010 1.73965 D48 -2.81034 0.00000 0.00000 0.00019 0.00019 -2.81014 D49 -0.09519 0.00000 0.00000 -0.00003 -0.00003 -0.09523 D50 1.15245 0.00000 0.00000 -0.00015 -0.00015 1.15230 D51 -0.58106 0.00000 0.00000 0.00015 0.00015 -0.58091 D52 2.98730 0.00000 0.00000 -0.00009 -0.00009 2.98721 D53 -1.73963 0.00000 0.00000 -0.00012 -0.00012 -1.73974 D54 2.81005 0.00000 0.00000 0.00018 0.00018 2.81024 D55 0.09522 0.00000 0.00000 -0.00006 -0.00006 0.09517 D56 -1.21287 0.00000 0.00000 -0.00072 -0.00072 -1.21359 D57 0.96210 0.00000 0.00000 -0.00074 -0.00074 0.96135 D58 2.96179 0.00000 0.00000 -0.00077 -0.00077 2.96102 D59 0.55121 0.00000 0.00000 -0.00096 -0.00096 0.55025 D60 2.72618 0.00000 0.00000 -0.00099 -0.00099 2.72519 D61 -1.55731 0.00000 0.00000 -0.00102 -0.00102 -1.55833 D62 -3.00476 0.00000 0.00000 -0.00072 -0.00072 -3.00549 D63 -0.82979 0.00000 0.00000 -0.00075 -0.00075 -0.83054 D64 1.16991 0.00000 0.00000 -0.00078 -0.00078 1.16912 D65 -0.00097 0.00000 0.00000 0.00126 0.00126 0.00030 D66 2.16631 0.00000 0.00000 0.00133 0.00133 2.16764 D67 -2.09835 0.00000 0.00000 0.00136 0.00136 -2.09699 D68 -2.16833 0.00000 0.00000 0.00133 0.00133 -2.16701 D69 -0.00106 0.00000 0.00000 0.00139 0.00139 0.00033 D70 2.01747 0.00000 0.00000 0.00142 0.00142 2.01889 D71 2.09628 0.00000 0.00000 0.00136 0.00136 2.09764 D72 -2.01963 0.00000 0.00000 0.00142 0.00142 -2.01821 D73 -0.00111 0.00000 0.00000 0.00145 0.00145 0.00035 D74 1.21398 0.00000 0.00000 -0.00071 -0.00071 1.21327 D75 -0.54975 0.00000 0.00000 -0.00096 -0.00096 -0.55071 D76 3.00590 0.00000 0.00000 -0.00073 -0.00073 3.00517 D77 -0.96095 0.00000 0.00000 -0.00074 -0.00074 -0.96170 D78 -2.72468 0.00000 0.00000 -0.00099 -0.00099 -2.72567 D79 0.83097 0.00000 0.00000 -0.00076 -0.00076 0.83021 D80 -2.96060 0.00000 0.00000 -0.00077 -0.00077 -2.96137 D81 1.55885 0.00000 0.00000 -0.00102 -0.00102 1.55783 D82 -1.16868 0.00000 0.00000 -0.00079 -0.00079 -1.16947 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.002321 0.001800 NO RMS Displacement 0.000505 0.001200 YES Predicted change in Energy=-1.053335D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.716526 -0.691543 -0.871352 2 6 0 -0.716672 0.691858 -0.871031 3 6 0 -2.578826 -0.000256 0.173545 4 1 0 -0.388718 1.346637 -1.666732 5 1 0 -3.467567 -0.000156 -0.482292 6 1 0 -0.388489 -1.345840 -1.667419 7 8 0 -1.780419 -1.144186 -0.094607 8 8 0 -1.780627 1.143899 -0.094047 9 1 0 -2.877333 -0.000561 1.225582 10 6 0 0.785201 -0.705982 1.529026 11 6 0 0.785194 0.705455 1.529337 12 6 0 1.107798 1.366404 0.358388 13 6 0 2.115506 0.779082 -0.607881 14 6 0 2.115698 -0.778579 -0.608060 15 6 0 1.107850 -1.366383 0.357775 16 1 0 0.318388 -1.245789 2.349045 17 1 0 0.318410 1.244893 2.349616 18 1 0 0.970356 2.445357 0.306106 19 1 0 1.944062 1.172118 -1.619039 20 1 0 1.944685 -1.171420 -1.619364 21 1 0 0.970468 -2.445318 0.304998 22 1 0 3.112985 -1.139530 -0.321133 23 1 0 3.112803 1.140217 -0.321220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383401 0.000000 3 C 2.244515 2.244499 0.000000 4 H 2.212299 1.081402 3.161853 0.000000 5 H 2.863147 2.863115 1.104529 3.563153 0.000000 6 H 1.081404 2.212273 3.161854 2.692478 3.563161 7 O 1.392870 2.259524 1.420540 3.257700 2.074988 8 O 2.259505 1.392856 1.420499 2.109942 2.074937 9 H 3.089284 3.089286 1.093567 4.046434 1.806990 10 C 2.831468 3.157507 3.694869 3.975450 4.757061 11 C 3.157543 2.831529 3.694974 3.464686 4.757155 12 C 3.012569 2.301125 3.936130 2.518146 4.848525 13 C 3.201963 2.845714 4.822317 2.777485 5.638590 14 C 2.845768 3.202133 4.822369 3.451004 5.638671 15 C 2.300981 3.012507 3.935965 3.701192 4.848374 16 H 3.427709 3.898039 3.831187 4.831887 4.888919 17 H 3.898143 3.427800 3.831404 4.079392 4.889118 18 H 3.751283 2.703049 4.312225 2.635595 5.128086 19 H 3.333316 2.805293 5.004431 2.339784 5.652623 20 H 2.805681 3.333860 5.004827 3.433310 5.653075 21 H 2.702865 3.751181 4.311971 4.484867 5.127846 22 H 3.894688 4.280495 5.825750 4.500399 6.680405 23 H 4.280392 3.894637 5.825814 3.756815 6.680394 6 7 8 9 10 6 H 0.000000 7 O 2.109946 0.000000 8 O 3.257660 2.288085 0.000000 9 H 4.046427 2.062522 2.062516 0.000000 10 C 3.464712 3.067672 3.555264 3.742172 0.000000 11 C 3.975499 3.555381 3.067744 3.742303 1.411436 12 C 3.701221 3.853578 2.932099 4.301382 2.401926 13 C 3.450783 4.375002 3.946768 5.375674 2.922584 14 C 2.777585 3.946775 4.375098 5.375677 2.518457 15 C 2.518108 2.931914 3.853435 4.301190 1.382772 16 H 4.079420 3.222848 4.010632 3.609070 1.087077 17 H 4.831995 4.010861 3.222988 3.609347 2.167296 18 H 4.484912 4.540061 3.069499 4.651092 3.385373 19 H 3.432673 4.643373 4.024886 5.719518 3.844546 20 H 2.340178 4.025174 4.643839 5.719832 3.387240 21 H 2.635535 3.069204 4.539851 4.650794 2.134914 22 H 3.757043 4.898647 5.404911 6.290746 3.004935 23 H 4.500198 5.404949 4.898702 6.290922 3.499942 11 12 13 14 15 11 C 0.000000 12 C 1.382769 0.000000 13 C 2.518502 1.514629 0.000000 14 C 2.922509 2.559460 1.557660 0.000000 15 C 2.401910 2.732787 2.559469 1.514631 0.000000 16 H 2.167298 3.377786 4.009133 3.491858 2.145448 17 H 1.087078 2.145434 3.491894 4.009055 3.377781 18 H 2.134910 1.088927 2.218832 3.541365 3.814569 19 H 3.387185 2.155760 1.098322 2.203805 3.324309 20 H 3.844658 3.324520 2.203799 1.098320 2.155779 21 H 3.385366 3.814569 3.541358 2.218839 1.088926 22 H 3.499546 3.280584 2.181343 1.098724 2.129072 23 H 3.005219 2.129102 1.098724 2.181347 3.280841 16 17 18 19 20 16 H 0.000000 17 H 2.490682 0.000000 18 H 4.268866 2.458064 0.000000 19 H 4.922883 4.289320 2.505080 0.000000 20 H 4.289364 4.923021 4.211630 2.343538 0.000000 21 H 2.458090 4.268876 4.890675 4.211371 2.505012 22 H 3.866642 4.541808 4.223234 2.897354 1.746810 23 H 4.542257 3.866905 2.585925 1.746800 2.897127 21 22 23 21 H 0.000000 22 H 2.586021 0.000000 23 H 4.223483 2.279747 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 -0.755808 -0.691668 -0.889882 2 6 0 -0.755835 0.691733 -0.889867 3 6 0 -2.587540 0.000009 0.207472 4 1 0 -0.450624 1.346308 -1.694732 5 1 0 -3.494598 0.000039 -0.422789 6 1 0 -0.450625 -1.346169 -1.694820 7 8 0 -1.797183 -1.144047 -0.083052 8 8 0 -1.797197 1.144037 -0.082999 9 1 0 -2.855965 -0.000037 1.267584 10 6 0 0.813669 -0.705700 1.466759 11 6 0 0.813782 0.705737 1.466754 12 6 0 1.102959 1.366399 0.286944 13 6 0 2.082695 0.778776 -0.707500 14 6 0 2.082760 -0.778884 -0.707334 15 6 0 1.102780 -1.366388 0.286944 16 1 0 0.370356 -1.245285 2.299861 17 1 0 0.370590 1.245397 2.299872 18 1 0 0.964168 2.445352 0.238355 19 1 0 1.882554 1.171603 -1.713453 20 1 0 1.882984 -1.171935 -1.713270 21 1 0 0.963867 -2.445324 0.238342 22 1 0 3.087785 -1.139856 -0.448844 23 1 0 3.087779 1.139891 -0.449438 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534292 0.9990426 0.9274201 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 649.1446496426 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: "\\icnas2.cc.ic.ac.uk\hjk114\3rd Year Labs\ex 2\ex2-ENDO-B3LYP-noeigen.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000158 -0.000003 0.000041 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=164757679. 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) = -500.490586539 A.U. after 7 cycles NFock= 7 Conv=0.37D-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 -0.000000764 -0.000000252 -0.000002909 2 6 -0.000002731 -0.000004122 0.000000427 3 6 0.000000804 -0.000014986 0.000001709 4 1 -0.000001090 -0.000000860 -0.000000244 5 1 -0.000000674 -0.000002926 0.000002842 6 1 0.000000241 0.000000187 0.000000339 7 8 -0.000003511 0.000010341 0.000000071 8 8 0.000007132 0.000011000 0.000003449 9 1 0.000000499 0.000001637 0.000002576 10 6 -0.000001087 -0.000000311 -0.000001414 11 6 0.000000240 0.000001054 -0.000001365 12 6 0.000000163 -0.000000103 0.000000533 13 6 -0.000000384 0.000000387 -0.000001076 14 6 -0.000000885 -0.000000503 -0.000001312 15 6 0.000001538 -0.000000359 0.000001282 16 1 0.000001371 0.000000066 -0.000000015 17 1 0.000001191 -0.000000031 -0.000000129 18 1 0.000000154 -0.000000001 0.000000039 19 1 -0.000000369 0.000000118 -0.000001073 20 1 -0.000001633 0.000000242 -0.000000827 21 1 0.000000487 -0.000000158 0.000000480 22 1 -0.000000245 -0.000000443 -0.000002277 23 1 -0.000000445 0.000000022 -0.000001105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014986 RMS 0.000003008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009788 RMS 0.000001384 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 5 6 7 8 9 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03865 0.00061 0.00175 0.00359 0.00541 Eigenvalues --- 0.01340 0.01441 0.01491 0.01606 0.02300 Eigenvalues --- 0.02438 0.02534 0.02808 0.03209 0.03529 Eigenvalues --- 0.03632 0.04079 0.04361 0.04670 0.05153 Eigenvalues --- 0.05195 0.05466 0.06864 0.07204 0.07486 Eigenvalues --- 0.07506 0.07959 0.08524 0.09150 0.09509 Eigenvalues --- 0.09802 0.10230 0.10659 0.11103 0.11805 Eigenvalues --- 0.11868 0.12689 0.14573 0.18614 0.18931 Eigenvalues --- 0.23322 0.25512 0.25888 0.25894 0.28657 Eigenvalues --- 0.29310 0.29885 0.30411 0.31512 0.31913 Eigenvalues --- 0.31982 0.32770 0.33991 0.35268 0.35272 Eigenvalues --- 0.35974 0.36066 0.37492 0.38793 0.39132 Eigenvalues --- 0.41570 0.41618 0.43843 Eigenvectors required to have negative eigenvalues: R4 R7 D4 D2 D23 1 -0.56300 -0.56106 0.17576 -0.17282 -0.15621 D11 R1 D45 D51 D75 1 0.15415 0.12279 0.11768 -0.11717 -0.11180 RFO step: Lambda0=3.573578586D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00015244 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61425 0.00000 0.00000 0.00000 0.00000 2.61424 R2 2.04356 0.00000 0.00000 0.00000 0.00000 2.04355 R3 2.63214 0.00000 0.00000 -0.00003 -0.00003 2.63211 R4 4.34822 0.00000 0.00000 0.00016 0.00016 4.34838 R5 2.04355 0.00000 0.00000 0.00000 0.00000 2.04356 R6 2.63212 0.00000 0.00000 0.00001 0.00001 2.63212 R7 4.34850 0.00000 0.00000 -0.00019 -0.00019 4.34830 R8 2.08726 0.00000 0.00000 0.00000 0.00000 2.08725 R9 2.68443 -0.00001 0.00000 -0.00006 -0.00006 2.68437 R10 2.68435 0.00001 0.00000 0.00007 0.00007 2.68442 R11 2.06654 0.00000 0.00000 0.00001 0.00001 2.06655 R12 2.66723 0.00000 0.00000 0.00000 0.00000 2.66723 R13 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R14 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R15 2.61306 0.00000 0.00000 0.00001 0.00001 2.61306 R16 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R17 2.86223 0.00000 0.00000 0.00000 0.00000 2.86224 R18 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 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 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R23 2.07552 0.00000 0.00000 0.00000 0.00000 2.07553 R24 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R25 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 A1 2.22087 0.00000 0.00000 0.00003 0.00003 2.22090 A2 1.90156 0.00000 0.00000 0.00000 0.00000 1.90156 A3 1.86841 0.00000 0.00000 -0.00004 -0.00004 1.86837 A4 2.03263 0.00000 0.00000 0.00000 0.00000 2.03263 A5 1.54606 0.00000 0.00000 -0.00005 -0.00005 1.54602 A6 1.78483 0.00000 0.00000 0.00004 0.00004 1.78487 A7 2.22092 0.00000 0.00000 -0.00005 -0.00005 2.22088 A8 1.90155 0.00000 0.00000 0.00002 0.00002 1.90156 A9 1.86835 0.00000 0.00000 0.00005 0.00005 1.86839 A10 2.03265 0.00000 0.00000 -0.00002 -0.00002 2.03263 A11 1.54597 0.00000 0.00000 0.00008 0.00008 1.54605 A12 1.78490 0.00000 0.00000 -0.00005 -0.00005 1.78485 A13 1.91796 0.00000 0.00000 -0.00001 -0.00001 1.91794 A14 1.91793 0.00000 0.00000 0.00002 0.00002 1.91796 A15 1.93006 0.00000 0.00000 -0.00002 -0.00002 1.93004 A16 1.87260 0.00000 0.00000 0.00002 0.00002 1.87261 A17 1.91218 0.00000 0.00000 0.00003 0.00003 1.91221 A18 1.91222 0.00000 0.00000 -0.00004 -0.00004 1.91219 A19 1.84717 0.00000 0.00000 0.00006 0.00006 1.84724 A20 1.84721 0.00000 0.00000 0.00001 0.00001 1.84721 A21 2.06892 0.00000 0.00000 0.00001 0.00001 2.06894 A22 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A23 2.09669 0.00000 0.00000 -0.00001 -0.00001 2.09668 A24 2.06895 0.00000 0.00000 -0.00002 -0.00002 2.06893 A25 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A26 2.09667 0.00000 0.00000 0.00001 0.00001 2.09668 A27 1.69848 0.00000 0.00000 0.00004 0.00004 1.69851 A28 1.64385 0.00000 0.00000 0.00009 0.00009 1.64394 A29 1.73628 0.00000 0.00000 -0.00003 -0.00003 1.73625 A30 2.10610 0.00000 0.00000 -0.00004 -0.00004 2.10606 A31 2.07696 0.00000 0.00000 0.00000 0.00000 2.07695 A32 2.02368 0.00000 0.00000 0.00000 0.00000 2.02368 A33 1.96917 0.00000 0.00000 0.00000 0.00000 1.96918 A34 1.92273 0.00000 0.00000 0.00001 0.00001 1.92274 A35 1.88599 0.00000 0.00000 -0.00002 -0.00002 1.88597 A36 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A37 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A38 1.83824 0.00000 0.00000 0.00001 0.00001 1.83825 A39 1.96918 0.00000 0.00000 -0.00001 -0.00001 1.96917 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 1.92275 0.00000 0.00000 -0.00002 -0.00002 1.92274 A43 1.88595 0.00000 0.00000 0.00003 0.00003 1.88597 A44 1.83826 0.00000 0.00000 -0.00001 -0.00001 1.83824 A45 1.69853 0.00000 0.00000 -0.00004 -0.00004 1.69849 A46 1.64400 0.00000 0.00000 -0.00008 -0.00008 1.64392 A47 1.73622 0.00000 0.00000 0.00004 0.00004 1.73626 A48 2.10603 0.00000 0.00000 0.00004 0.00004 2.10607 A49 2.07696 0.00000 0.00000 -0.00001 -0.00001 2.07695 A50 2.02369 0.00000 0.00000 0.00000 0.00000 2.02369 D1 -0.00009 0.00000 0.00000 0.00012 0.00012 0.00004 D2 2.59238 0.00000 0.00000 0.00002 0.00002 2.59240 D3 -1.77281 0.00000 0.00000 0.00000 0.00000 -1.77282 D4 -2.59243 0.00000 0.00000 0.00006 0.00006 -2.59237 D5 0.00003 0.00000 0.00000 -0.00004 -0.00004 -0.00001 D6 1.91803 0.00000 0.00000 -0.00007 -0.00007 1.91796 D7 1.77280 0.00000 0.00000 0.00004 0.00004 1.77283 D8 -1.91793 0.00000 0.00000 -0.00006 -0.00006 -1.91799 D9 0.00007 0.00000 0.00000 -0.00009 -0.00009 -0.00002 D10 0.18724 0.00000 0.00000 -0.00014 -0.00014 0.18710 D11 -2.47162 0.00000 0.00000 -0.00020 -0.00020 -2.47182 D12 2.16076 0.00000 0.00000 -0.00017 -0.00017 2.16059 D13 0.99645 0.00000 0.00000 0.00007 0.00007 0.99652 D14 -1.12710 0.00000 0.00000 0.00005 0.00005 -1.12705 D15 3.11061 0.00000 0.00000 0.00006 0.00006 3.11067 D16 -3.03993 0.00000 0.00000 0.00007 0.00007 -3.03986 D17 1.11971 0.00000 0.00000 0.00005 0.00005 1.11976 D18 -0.92577 0.00000 0.00000 0.00006 0.00006 -0.92571 D19 -1.00152 0.00000 0.00000 0.00007 0.00007 -1.00145 D20 -3.12507 0.00000 0.00000 0.00005 0.00005 -3.12502 D21 1.11264 0.00000 0.00000 0.00006 0.00006 1.11270 D22 -0.18730 0.00000 0.00000 0.00021 0.00021 -0.18709 D23 2.47168 0.00000 0.00000 0.00011 0.00011 2.47179 D24 -2.16077 0.00000 0.00000 0.00018 0.00018 -2.16060 D25 -0.99656 0.00000 0.00000 0.00007 0.00007 -0.99649 D26 1.12703 0.00000 0.00000 0.00005 0.00005 1.12707 D27 -3.11071 0.00000 0.00000 0.00007 0.00007 -3.11064 D28 3.03982 0.00000 0.00000 0.00008 0.00008 3.03990 D29 -1.11978 0.00000 0.00000 0.00006 0.00006 -1.11973 D30 0.92567 0.00000 0.00000 0.00008 0.00008 0.92574 D31 1.00141 0.00000 0.00000 0.00008 0.00008 1.00149 D32 3.12499 0.00000 0.00000 0.00006 0.00006 3.12505 D33 -1.11275 0.00000 0.00000 0.00008 0.00008 -1.11266 D34 1.78307 0.00000 0.00000 0.00030 0.00030 1.78337 D35 -0.30159 0.00000 0.00000 0.00027 0.00027 -0.30133 D36 -2.37620 0.00000 0.00000 0.00028 0.00028 -2.37592 D37 -1.78307 0.00000 0.00000 -0.00031 -0.00031 -1.78337 D38 0.30162 0.00000 0.00000 -0.00030 -0.00030 0.30132 D39 2.37620 0.00000 0.00000 -0.00027 -0.00027 2.37593 D40 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D41 2.89301 0.00000 0.00000 -0.00003 -0.00003 2.89299 D42 -2.89294 0.00000 0.00000 -0.00006 -0.00006 -2.89300 D43 0.00004 0.00000 0.00000 -0.00005 -0.00005 -0.00001 D44 -1.15238 0.00000 0.00000 0.00005 0.00005 -1.15233 D45 0.58102 0.00000 0.00000 -0.00006 -0.00006 0.58095 D46 -2.98725 0.00000 0.00000 0.00003 0.00003 -2.98723 D47 1.73965 0.00000 0.00000 0.00007 0.00007 1.73972 D48 -2.81014 0.00000 0.00000 -0.00004 -0.00004 -2.81018 D49 -0.09523 0.00000 0.00000 0.00005 0.00005 -0.09518 D50 1.15230 0.00000 0.00000 0.00004 0.00004 1.15234 D51 -0.58091 0.00000 0.00000 -0.00007 -0.00007 -0.58098 D52 2.98721 0.00000 0.00000 0.00003 0.00003 2.98724 D53 -1.73974 0.00000 0.00000 0.00004 0.00004 -1.73970 D54 2.81024 0.00000 0.00000 -0.00008 -0.00008 2.81016 D55 0.09517 0.00000 0.00000 0.00003 0.00003 0.09519 D56 -1.21359 0.00000 0.00000 0.00019 0.00019 -1.21340 D57 0.96135 0.00000 0.00000 0.00020 0.00020 0.96156 D58 2.96102 0.00000 0.00000 0.00021 0.00021 2.96123 D59 0.55025 0.00000 0.00000 0.00028 0.00028 0.55053 D60 2.72519 0.00000 0.00000 0.00029 0.00029 2.72548 D61 -1.55833 0.00000 0.00000 0.00030 0.00030 -1.55803 D62 -3.00549 0.00000 0.00000 0.00018 0.00018 -3.00530 D63 -0.83054 0.00000 0.00000 0.00019 0.00019 -0.83035 D64 1.16912 0.00000 0.00000 0.00020 0.00020 1.16932 D65 0.00030 0.00000 0.00000 -0.00036 -0.00036 -0.00006 D66 2.16764 0.00000 0.00000 -0.00038 -0.00038 2.16726 D67 -2.09699 0.00000 0.00000 -0.00039 -0.00039 -2.09738 D68 -2.16701 0.00000 0.00000 -0.00037 -0.00037 -2.16738 D69 0.00033 0.00000 0.00000 -0.00040 -0.00040 -0.00006 D70 2.01889 0.00000 0.00000 -0.00041 -0.00041 2.01848 D71 2.09764 0.00000 0.00000 -0.00038 -0.00038 2.09725 D72 -2.01821 0.00000 0.00000 -0.00041 -0.00041 -2.01862 D73 0.00035 0.00000 0.00000 -0.00042 -0.00042 -0.00007 D74 1.21327 0.00000 0.00000 0.00019 0.00019 1.21346 D75 -0.55071 0.00000 0.00000 0.00027 0.00027 -0.55044 D76 3.00517 0.00000 0.00000 0.00019 0.00019 3.00536 D77 -0.96170 0.00000 0.00000 0.00020 0.00020 -0.96149 D78 -2.72567 0.00000 0.00000 0.00029 0.00029 -2.72539 D79 0.83021 0.00000 0.00000 0.00020 0.00020 0.83041 D80 -2.96137 0.00000 0.00000 0.00021 0.00021 -2.96117 D81 1.55783 0.00000 0.00000 0.00029 0.00029 1.55813 D82 -1.16947 0.00000 0.00000 0.00021 0.00021 -1.16926 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000751 0.001800 YES RMS Displacement 0.000152 0.001200 YES Predicted change in Energy=-2.480627D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3834 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0814 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3929 -DE/DX = 0.0 ! ! R4 R(1,15) 2.301 -DE/DX = 0.0 ! ! R5 R(2,4) 1.0814 -DE/DX = 0.0 ! ! R6 R(2,8) 1.3929 -DE/DX = 0.0 ! ! R7 R(2,12) 2.3011 -DE/DX = 0.0 ! ! R8 R(3,5) 1.1045 -DE/DX = 0.0 ! ! R9 R(3,7) 1.4205 -DE/DX = 0.0 ! ! R10 R(3,8) 1.4205 -DE/DX = 0.0 ! ! R11 R(3,9) 1.0936 -DE/DX = 0.0 ! ! R12 R(10,11) 1.4114 -DE/DX = 0.0 ! ! R13 R(10,15) 1.3828 -DE/DX = 0.0 ! ! R14 R(10,16) 1.0871 -DE/DX = 0.0 ! ! R15 R(11,12) 1.3828 -DE/DX = 0.0 ! ! R16 R(11,17) 1.0871 -DE/DX = 0.0 ! ! R17 R(12,13) 1.5146 -DE/DX = 0.0 ! ! R18 R(12,18) 1.0889 -DE/DX = 0.0 ! ! R19 R(13,14) 1.5577 -DE/DX = 0.0 ! ! R20 R(13,19) 1.0983 -DE/DX = 0.0 ! ! R21 R(13,23) 1.0987 -DE/DX = 0.0 ! ! R22 R(14,15) 1.5146 -DE/DX = 0.0 ! ! R23 R(14,20) 1.0983 -DE/DX = 0.0 ! ! R24 R(14,22) 1.0987 -DE/DX = 0.0 ! ! R25 R(15,21) 1.0889 -DE/DX = 0.0 ! ! A1 A(2,1,6) 127.2466 -DE/DX = 0.0 ! ! A2 A(2,1,7) 108.9511 -DE/DX = 0.0 ! ! A3 A(2,1,15) 107.0522 -DE/DX = 0.0 ! ! A4 A(6,1,7) 116.4612 -DE/DX = 0.0 ! ! A5 A(6,1,15) 88.5828 -DE/DX = 0.0 ! ! A6 A(7,1,15) 102.2635 -DE/DX = 0.0 ! ! A7 A(1,2,4) 127.2496 -DE/DX = 0.0 ! ! A8 A(1,2,8) 108.9506 -DE/DX = 0.0 ! ! A9 A(1,2,12) 107.0484 -DE/DX = 0.0 ! ! A10 A(4,2,8) 116.4621 -DE/DX = 0.0 ! ! A11 A(4,2,12) 88.5776 -DE/DX = 0.0 ! ! A12 A(8,2,12) 102.2671 -DE/DX = 0.0 ! ! A13 A(5,3,7) 109.8908 -DE/DX = 0.0 ! ! A14 A(5,3,8) 109.8895 -DE/DX = 0.0 ! ! A15 A(5,3,9) 110.5842 -DE/DX = 0.0 ! ! A16 A(7,3,8) 107.2918 -DE/DX = 0.0 ! ! A17 A(7,3,9) 109.56 -DE/DX = 0.0 ! ! A18 A(8,3,9) 109.5624 -DE/DX = 0.0 ! ! A19 A(1,7,3) 105.8353 -DE/DX = 0.0 ! ! A20 A(2,8,3) 105.8372 -DE/DX = 0.0 ! ! A21 A(11,10,15) 118.5405 -DE/DX = 0.0 ! ! A22 A(11,10,16) 119.762 -DE/DX = 0.0 ! ! A23 A(15,10,16) 120.1315 -DE/DX = 0.0 ! ! A24 A(10,11,12) 118.5419 -DE/DX = 0.0 ! ! A25 A(10,11,17) 119.7619 -DE/DX = 0.0 ! ! A26 A(12,11,17) 120.1304 -DE/DX = 0.0 ! ! A27 A(2,12,11) 97.3155 -DE/DX = 0.0 ! ! A28 A(2,12,13) 94.1859 -DE/DX = 0.0 ! ! A29 A(2,12,18) 99.4815 -DE/DX = 0.0 ! ! A30 A(11,12,13) 120.6707 -DE/DX = 0.0 ! ! A31 A(11,12,18) 119.0008 -DE/DX = 0.0 ! ! A32 A(13,12,18) 115.9483 -DE/DX = 0.0 ! ! A33 A(12,13,14) 112.8253 -DE/DX = 0.0 ! ! A34 A(12,13,19) 110.1642 -DE/DX = 0.0 ! ! A35 A(12,13,23) 108.0592 -DE/DX = 0.0 ! ! A36 A(14,13,19) 110.963 -DE/DX = 0.0 ! ! A37 A(14,13,23) 109.1841 -DE/DX = 0.0 ! ! A38 A(19,13,23) 105.3232 -DE/DX = 0.0 ! ! A39 A(13,14,15) 112.8257 -DE/DX = 0.0 ! ! A40 A(13,14,20) 110.9627 -DE/DX = 0.0 ! ! A41 A(13,14,22) 109.1838 -DE/DX = 0.0 ! ! A42 A(15,14,20) 110.1656 -DE/DX = 0.0 ! ! A43 A(15,14,22) 108.0568 -DE/DX = 0.0 ! ! A44 A(20,14,22) 105.3243 -DE/DX = 0.0 ! ! A45 A(1,15,10) 97.3188 -DE/DX = 0.0 ! ! A46 A(1,15,14) 94.1941 -DE/DX = 0.0 ! ! A47 A(1,15,21) 99.4782 -DE/DX = 0.0 ! ! A48 A(10,15,14) 120.6667 -DE/DX = 0.0 ! ! A49 A(10,15,21) 119.001 -DE/DX = 0.0 ! ! A50 A(14,15,21) 115.9487 -DE/DX = 0.0 ! ! D1 D(6,1,2,4) -0.0049 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 148.5323 -DE/DX = 0.0 ! ! D3 D(6,1,2,12) -101.5748 -DE/DX = 0.0 ! ! D4 D(7,1,2,4) -148.5353 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) 0.0019 -DE/DX = 0.0 ! ! D6 D(7,1,2,12) 109.8948 -DE/DX = 0.0 ! ! D7 D(15,1,2,4) 101.5738 -DE/DX = 0.0 ! ! D8 D(15,1,2,8) -109.8891 -DE/DX = 0.0 ! ! D9 D(15,1,2,12) 0.0039 -DE/DX = 0.0 ! ! D10 D(2,1,7,3) 10.7281 -DE/DX = 0.0 ! ! D11 D(6,1,7,3) -141.6135 -DE/DX = 0.0 ! ! D12 D(15,1,7,3) 123.8026 -DE/DX = 0.0 ! ! D13 D(2,1,15,10) 57.0925 -DE/DX = 0.0 ! ! D14 D(2,1,15,14) -64.5779 -DE/DX = 0.0 ! ! D15 D(2,1,15,21) 178.2248 -DE/DX = 0.0 ! ! D16 D(6,1,15,10) -174.1752 -DE/DX = 0.0 ! ! D17 D(6,1,15,14) 64.1545 -DE/DX = 0.0 ! ! D18 D(6,1,15,21) -53.0429 -DE/DX = 0.0 ! ! D19 D(7,1,15,10) -57.3828 -DE/DX = 0.0 ! ! D20 D(7,1,15,14) -179.0532 -DE/DX = 0.0 ! ! D21 D(7,1,15,21) 63.7495 -DE/DX = 0.0 ! ! D22 D(1,2,8,3) -10.7314 -DE/DX = 0.0 ! ! D23 D(4,2,8,3) 141.6169 -DE/DX = 0.0 ! ! D24 D(12,2,8,3) -123.803 -DE/DX = 0.0 ! ! D25 D(1,2,12,11) -57.0984 -DE/DX = 0.0 ! ! D26 D(1,2,12,13) 64.5739 -DE/DX = 0.0 ! ! D27 D(1,2,12,18) -178.2304 -DE/DX = 0.0 ! ! D28 D(4,2,12,11) 174.1687 -DE/DX = 0.0 ! ! D29 D(4,2,12,13) -64.1589 -DE/DX = 0.0 ! ! D30 D(4,2,12,18) 53.0367 -DE/DX = 0.0 ! ! D31 D(8,2,12,11) 57.3763 -DE/DX = 0.0 ! ! D32 D(8,2,12,13) 179.0487 -DE/DX = 0.0 ! ! D33 D(8,2,12,18) -63.7557 -DE/DX = 0.0 ! ! D34 D(5,3,7,1) 102.1627 -DE/DX = 0.0 ! ! D35 D(8,3,7,1) -17.2801 -DE/DX = 0.0 ! ! D36 D(9,3,7,1) -136.1463 -DE/DX = 0.0 ! ! D37 D(5,3,8,2) -102.1621 -DE/DX = 0.0 ! ! D38 D(7,3,8,2) 17.2814 -DE/DX = 0.0 ! ! D39 D(9,3,8,2) 136.1461 -DE/DX = 0.0 ! ! D40 D(15,10,11,12) 0.0017 -DE/DX = 0.0 ! ! D41 D(15,10,11,17) 165.7575 -DE/DX = 0.0 ! ! D42 D(16,10,11,12) -165.7533 -DE/DX = 0.0 ! ! D43 D(16,10,11,17) 0.0025 -DE/DX = 0.0 ! ! D44 D(11,10,15,1) -66.0263 -DE/DX = 0.0 ! ! D45 D(11,10,15,14) 33.2899 -DE/DX = 0.0 ! ! D46 D(11,10,15,21) -171.1571 -DE/DX = 0.0 ! ! D47 D(16,10,15,1) 99.6745 -DE/DX = 0.0 ! ! D48 D(16,10,15,14) -161.0092 -DE/DX = 0.0 ! ! D49 D(16,10,15,21) -5.4562 -DE/DX = 0.0 ! ! D50 D(10,11,12,2) 66.0219 -DE/DX = 0.0 ! ! D51 D(10,11,12,13) -33.2836 -DE/DX = 0.0 ! ! D52 D(10,11,12,18) 171.1545 -DE/DX = 0.0 ! ! D53 D(17,11,12,2) -99.6799 -DE/DX = 0.0 ! ! D54 D(17,11,12,13) 161.0146 -DE/DX = 0.0 ! ! D55 D(17,11,12,18) 5.4527 -DE/DX = 0.0 ! ! D56 D(2,12,13,14) -69.5336 -DE/DX = 0.0 ! ! D57 D(2,12,13,19) 55.0815 -DE/DX = 0.0 ! ! D58 D(2,12,13,23) 169.6539 -DE/DX = 0.0 ! ! D59 D(11,12,13,14) 31.5268 -DE/DX = 0.0 ! ! D60 D(11,12,13,19) 156.1419 -DE/DX = 0.0 ! ! D61 D(11,12,13,23) -89.2857 -DE/DX = 0.0 ! ! D62 D(18,12,13,14) -172.2016 -DE/DX = 0.0 ! ! D63 D(18,12,13,19) -47.5865 -DE/DX = 0.0 ! ! D64 D(18,12,13,23) 66.9859 -DE/DX = 0.0 ! ! D65 D(12,13,14,15) 0.0169 -DE/DX = 0.0 ! ! D66 D(12,13,14,20) 124.1963 -DE/DX = 0.0 ! ! D67 D(12,13,14,22) -120.1488 -DE/DX = 0.0 ! ! D68 D(19,13,14,15) -124.1604 -DE/DX = 0.0 ! ! D69 D(19,13,14,20) 0.019 -DE/DX = 0.0 ! ! D70 D(19,13,14,22) 115.6738 -DE/DX = 0.0 ! ! D71 D(23,13,14,15) 120.1857 -DE/DX = 0.0 ! ! D72 D(23,13,14,20) -115.6349 -DE/DX = 0.0 ! ! D73 D(23,13,14,22) 0.02 -DE/DX = 0.0 ! ! D74 D(13,14,15,1) 69.5151 -DE/DX = 0.0 ! ! D75 D(13,14,15,10) -31.5534 -DE/DX = 0.0 ! ! D76 D(13,14,15,21) 172.1837 -DE/DX = 0.0 ! ! D77 D(20,14,15,1) -55.1011 -DE/DX = 0.0 ! ! D78 D(20,14,15,10) -156.1696 -DE/DX = 0.0 ! ! D79 D(20,14,15,21) 47.5675 -DE/DX = 0.0 ! ! D80 D(22,14,15,1) -169.6741 -DE/DX = 0.0 ! ! D81 D(22,14,15,10) 89.2574 -DE/DX = 0.0 ! ! D82 D(22,14,15,21) -67.0056 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.716526 -0.691543 -0.871352 2 6 0 -0.716672 0.691858 -0.871031 3 6 0 -2.578826 -0.000256 0.173545 4 1 0 -0.388718 1.346637 -1.666732 5 1 0 -3.467567 -0.000156 -0.482292 6 1 0 -0.388489 -1.345840 -1.667419 7 8 0 -1.780419 -1.144186 -0.094607 8 8 0 -1.780627 1.143899 -0.094047 9 1 0 -2.877333 -0.000561 1.225582 10 6 0 0.785201 -0.705982 1.529026 11 6 0 0.785194 0.705455 1.529337 12 6 0 1.107798 1.366404 0.358388 13 6 0 2.115506 0.779082 -0.607881 14 6 0 2.115698 -0.778579 -0.608060 15 6 0 1.107850 -1.366383 0.357775 16 1 0 0.318388 -1.245789 2.349045 17 1 0 0.318410 1.244893 2.349616 18 1 0 0.970356 2.445357 0.306106 19 1 0 1.944062 1.172118 -1.619039 20 1 0 1.944685 -1.171420 -1.619364 21 1 0 0.970468 -2.445318 0.304998 22 1 0 3.112985 -1.139530 -0.321133 23 1 0 3.112803 1.140217 -0.321220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383401 0.000000 3 C 2.244515 2.244499 0.000000 4 H 2.212299 1.081402 3.161853 0.000000 5 H 2.863147 2.863115 1.104529 3.563153 0.000000 6 H 1.081404 2.212273 3.161854 2.692478 3.563161 7 O 1.392870 2.259524 1.420540 3.257700 2.074988 8 O 2.259505 1.392856 1.420499 2.109942 2.074937 9 H 3.089284 3.089286 1.093567 4.046434 1.806990 10 C 2.831468 3.157507 3.694869 3.975450 4.757061 11 C 3.157543 2.831529 3.694974 3.464686 4.757155 12 C 3.012569 2.301125 3.936130 2.518146 4.848525 13 C 3.201963 2.845714 4.822317 2.777485 5.638590 14 C 2.845768 3.202133 4.822369 3.451004 5.638671 15 C 2.300981 3.012507 3.935965 3.701192 4.848374 16 H 3.427709 3.898039 3.831187 4.831887 4.888919 17 H 3.898143 3.427800 3.831404 4.079392 4.889118 18 H 3.751283 2.703049 4.312225 2.635595 5.128086 19 H 3.333316 2.805293 5.004431 2.339784 5.652623 20 H 2.805681 3.333860 5.004827 3.433310 5.653075 21 H 2.702865 3.751181 4.311971 4.484867 5.127846 22 H 3.894688 4.280495 5.825750 4.500399 6.680405 23 H 4.280392 3.894637 5.825814 3.756815 6.680394 6 7 8 9 10 6 H 0.000000 7 O 2.109946 0.000000 8 O 3.257660 2.288085 0.000000 9 H 4.046427 2.062522 2.062516 0.000000 10 C 3.464712 3.067672 3.555264 3.742172 0.000000 11 C 3.975499 3.555381 3.067744 3.742303 1.411436 12 C 3.701221 3.853578 2.932099 4.301382 2.401926 13 C 3.450783 4.375002 3.946768 5.375674 2.922584 14 C 2.777585 3.946775 4.375098 5.375677 2.518457 15 C 2.518108 2.931914 3.853435 4.301190 1.382772 16 H 4.079420 3.222848 4.010632 3.609070 1.087077 17 H 4.831995 4.010861 3.222988 3.609347 2.167296 18 H 4.484912 4.540061 3.069499 4.651092 3.385373 19 H 3.432673 4.643373 4.024886 5.719518 3.844546 20 H 2.340178 4.025174 4.643839 5.719832 3.387240 21 H 2.635535 3.069204 4.539851 4.650794 2.134914 22 H 3.757043 4.898647 5.404911 6.290746 3.004935 23 H 4.500198 5.404949 4.898702 6.290922 3.499942 11 12 13 14 15 11 C 0.000000 12 C 1.382769 0.000000 13 C 2.518502 1.514629 0.000000 14 C 2.922509 2.559460 1.557660 0.000000 15 C 2.401910 2.732787 2.559469 1.514631 0.000000 16 H 2.167298 3.377786 4.009133 3.491858 2.145448 17 H 1.087078 2.145434 3.491894 4.009055 3.377781 18 H 2.134910 1.088927 2.218832 3.541365 3.814569 19 H 3.387185 2.155760 1.098322 2.203805 3.324309 20 H 3.844658 3.324520 2.203799 1.098320 2.155779 21 H 3.385366 3.814569 3.541358 2.218839 1.088926 22 H 3.499546 3.280584 2.181343 1.098724 2.129072 23 H 3.005219 2.129102 1.098724 2.181347 3.280841 16 17 18 19 20 16 H 0.000000 17 H 2.490682 0.000000 18 H 4.268866 2.458064 0.000000 19 H 4.922883 4.289320 2.505080 0.000000 20 H 4.289364 4.923021 4.211630 2.343538 0.000000 21 H 2.458090 4.268876 4.890675 4.211371 2.505012 22 H 3.866642 4.541808 4.223234 2.897354 1.746810 23 H 4.542257 3.866905 2.585925 1.746800 2.897127 21 22 23 21 H 0.000000 22 H 2.586021 0.000000 23 H 4.223483 2.279747 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 -0.755808 -0.691668 -0.889882 2 6 0 -0.755835 0.691733 -0.889867 3 6 0 -2.587540 0.000009 0.207472 4 1 0 -0.450624 1.346308 -1.694732 5 1 0 -3.494598 0.000039 -0.422789 6 1 0 -0.450625 -1.346169 -1.694820 7 8 0 -1.797183 -1.144047 -0.083052 8 8 0 -1.797197 1.144037 -0.082999 9 1 0 -2.855965 -0.000037 1.267584 10 6 0 0.813669 -0.705700 1.466759 11 6 0 0.813782 0.705737 1.466754 12 6 0 1.102959 1.366399 0.286944 13 6 0 2.082695 0.778776 -0.707500 14 6 0 2.082760 -0.778884 -0.707334 15 6 0 1.102780 -1.366388 0.286944 16 1 0 0.370356 -1.245285 2.299861 17 1 0 0.370590 1.245397 2.299872 18 1 0 0.964168 2.445352 0.238355 19 1 0 1.882554 1.171603 -1.713453 20 1 0 1.882984 -1.171935 -1.713270 21 1 0 0.963867 -2.445324 0.238342 22 1 0 3.087785 -1.139856 -0.448844 23 1 0 3.087779 1.139891 -0.449438 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534292 0.9990426 0.9274201 ********************************************************************** 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 -0.76110 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60785 -0.60673 Alpha occ. eigenvalues -- -0.58530 -0.52881 -0.50067 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45309 -0.45144 -0.43988 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37953 -0.36268 -0.35121 -0.34583 Alpha occ. eigenvalues -- -0.32849 -0.32252 -0.31725 -0.27465 -0.19648 Alpha occ. eigenvalues -- -0.19052 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10931 0.11267 Alpha virt. eigenvalues -- 0.11966 0.13058 0.13383 0.14567 0.15450 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17519 0.18002 0.19723 Alpha virt. eigenvalues -- 0.20300 0.21251 0.24290 0.24318 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32867 0.37585 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50574 0.53041 Alpha virt. eigenvalues -- 0.53410 0.54682 0.57017 0.57365 0.58249 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64669 0.65172 Alpha virt. eigenvalues -- 0.68028 0.69177 0.72548 0.73815 0.74709 Alpha virt. eigenvalues -- 0.76306 0.80486 0.81301 0.82474 0.83567 Alpha virt. eigenvalues -- 0.84782 0.84912 0.85912 0.86660 0.88231 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89725 0.90402 0.91950 Alpha virt. eigenvalues -- 0.95056 0.96227 0.97337 0.98560 1.01134 Alpha virt. eigenvalues -- 1.05343 1.07613 1.12041 1.12968 1.14031 Alpha virt. eigenvalues -- 1.14811 1.19961 1.20299 1.25152 1.28996 Alpha virt. eigenvalues -- 1.31431 1.32933 1.39991 1.41503 1.44139 Alpha virt. eigenvalues -- 1.46297 1.48672 1.53313 1.56389 1.58415 Alpha virt. eigenvalues -- 1.62899 1.64403 1.67983 1.73244 1.74685 Alpha virt. eigenvalues -- 1.75980 1.79217 1.85799 1.87088 1.89382 Alpha virt. eigenvalues -- 1.89863 1.94417 1.96129 1.96314 1.98887 Alpha virt. eigenvalues -- 2.01318 2.01546 2.02323 2.05927 2.07782 Alpha virt. eigenvalues -- 2.09879 2.11356 2.18121 2.18370 2.23785 Alpha virt. eigenvalues -- 2.26189 2.27825 2.27963 2.31628 2.31861 Alpha virt. eigenvalues -- 2.37240 2.41459 2.44861 2.45989 2.46406 Alpha virt. eigenvalues -- 2.48232 2.51089 2.55040 2.59077 2.63365 Alpha virt. eigenvalues -- 2.64875 2.67413 2.69191 2.70152 2.75477 Alpha virt. eigenvalues -- 2.76757 2.80345 2.88869 2.89676 2.94339 Alpha virt. eigenvalues -- 3.13275 3.13758 4.01186 4.12432 4.12773 Alpha virt. eigenvalues -- 4.22311 4.28837 4.36076 4.37990 4.44862 Alpha virt. eigenvalues -- 4.50900 4.60325 4.87095 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 -0.00001 0.00000 -0.00012 0.70158 0.70283 2 2S -0.00002 0.00029 -0.00037 0.03458 0.03564 3 2PX 0.00012 -0.00023 -0.00006 -0.00042 -0.00032 4 2PY 0.00002 -0.00015 -0.00013 -0.00028 0.00007 5 2PZ -0.00009 0.00021 0.00003 0.00052 0.00061 6 3S 0.00081 -0.00193 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22 H 1S 0.21519 187 2S 0.11332 0.15964 188 23 H 1S -0.00005 -0.00190 0.21519 189 2S -0.00190 -0.00682 0.11332 0.15965 Gross orbital populations: 1 1 1 C 1S 1.99220 2 2S 0.70368 3 2PX 0.60644 4 2PY 0.75457 5 2PZ 0.64392 6 3S 0.48907 7 3PX 0.27374 8 3PY 0.17607 9 3PZ 0.24779 10 4XX -0.00674 11 4YY 0.00492 12 4ZZ -0.00147 13 4XY 0.01211 14 4XZ 0.01183 15 4YZ 0.01347 16 2 C 1S 1.99220 17 2S 0.70368 18 2PX 0.60645 19 2PY 0.75458 20 2PZ 0.64391 21 3S 0.48906 22 3PX 0.27374 23 3PY 0.17607 24 3PZ 0.24779 25 4XX -0.00674 26 4YY 0.00492 27 4ZZ -0.00147 28 4XY 0.01211 29 4XZ 0.01183 30 4YZ 0.01347 31 3 C 1S 1.99194 32 2S 0.71161 33 2PX 0.67631 34 2PY 0.53364 35 2PZ 0.77483 36 3S 0.44897 37 3PX 0.18879 38 3PY 0.10122 39 3PZ 0.28846 40 4XX 0.00761 41 4YY 0.00402 42 4ZZ 0.01050 43 4XY 0.02513 44 4XZ 0.01633 45 4YZ 0.01270 46 4 H 1S 0.52886 47 2S 0.31107 48 5 H 1S 0.54065 49 2S 0.33334 50 6 H 1S 0.52886 51 2S 0.31107 52 7 O 1S 1.99235 53 2S 0.89849 54 2PX 0.90460 55 2PY 0.96624 56 2PZ 1.04403 57 3S 1.01132 58 3PX 0.48632 59 3PY 0.56110 60 3PZ 0.60067 61 4XX 0.00299 62 4YY -0.00142 63 4ZZ -0.00756 64 4XY 0.00877 65 4XZ 0.00462 66 4YZ 0.00584 67 8 O 1S 1.99235 68 2S 0.89849 69 2PX 0.90461 70 2PY 0.96625 71 2PZ 1.04403 72 3S 1.01130 73 3PX 0.48632 74 3PY 0.56109 75 3PZ 0.60066 76 4XX 0.00299 77 4YY -0.00142 78 4ZZ -0.00756 79 4XY 0.00877 80 4XZ 0.00462 81 4YZ 0.00584 82 9 H 1S 0.54105 83 2S 0.30637 84 10 C 1S 1.99196 85 2S 0.70788 86 2PX 0.60696 87 2PY 0.74878 88 2PZ 0.72129 89 3S 0.49775 90 3PX 0.40282 91 3PY 0.20002 92 3PZ 0.21532 93 4XX -0.01975 94 4YY 0.00166 95 4ZZ 0.00313 96 4XY 0.00646 97 4XZ 0.00532 98 4YZ 0.01200 99 11 C 1S 1.99196 100 2S 0.70788 101 2PX 0.60695 102 2PY 0.74878 103 2PZ 0.72129 104 3S 0.49775 105 3PX 0.40282 106 3PY 0.20002 107 3PZ 0.21532 108 4XX -0.01975 109 4YY 0.00166 110 4ZZ 0.00313 111 4XY 0.00646 112 4XZ 0.00532 113 4YZ 0.01200 114 12 C 1S 1.99262 115 2S 0.70375 116 2PX 0.60224 117 2PY 0.72574 118 2PZ 0.69719 119 3S 0.58677 120 3PX 0.33974 121 3PY 0.24542 122 3PZ 0.24616 123 4XX -0.01607 124 4YY 0.01166 125 4ZZ -0.00554 126 4XY 0.00345 127 4XZ 0.00783 128 4YZ 0.00693 129 13 C 1S 1.99218 130 2S 0.68146 131 2PX 0.70887 132 2PY 0.68425 133 2PZ 0.71024 134 3S 0.58576 135 3PX 0.31163 136 3PY 0.27242 137 3PZ 0.30475 138 4XX 0.00442 139 4YY -0.00230 140 4ZZ 0.00462 141 4XY 0.00713 142 4XZ 0.00535 143 4YZ 0.00752 144 14 C 1S 1.99218 145 2S 0.68146 146 2PX 0.70886 147 2PY 0.68425 148 2PZ 0.71024 149 3S 0.58576 150 3PX 0.31162 151 3PY 0.27242 152 3PZ 0.30475 153 4XX 0.00442 154 4YY -0.00230 155 4ZZ 0.00462 156 4XY 0.00713 157 4XZ 0.00536 158 4YZ 0.00752 159 15 C 1S 1.99262 160 2S 0.70375 161 2PX 0.60226 162 2PY 0.72573 163 2PZ 0.69717 164 3S 0.58679 165 3PX 0.33969 166 3PY 0.24544 167 3PZ 0.24618 168 4XX -0.01606 169 4YY 0.01166 170 4ZZ -0.00554 171 4XY 0.00345 172 4XZ 0.00783 173 4YZ 0.00693 174 16 H 1S 0.53326 175 2S 0.34344 176 17 H 1S 0.53326 177 2S 0.34344 178 18 H 1S 0.53316 179 2S 0.34212 180 19 H 1S 0.53342 181 2S 0.33924 182 20 H 1S 0.53342 183 2S 0.33924 184 21 H 1S 0.53316 185 2S 0.34211 186 22 H 1S 0.52925 187 2S 0.32172 188 23 H 1S 0.52925 189 2S 0.32172 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.925840 0.511385 -0.062515 -0.045552 0.005054 0.363412 2 C 0.511385 4.925825 -0.062517 0.363409 0.005053 -0.045551 3 C -0.062515 -0.062517 4.653407 0.005511 0.344922 0.005511 4 H -0.045552 0.363409 0.005511 0.566949 0.000722 -0.000242 5 H 0.005054 0.005053 0.344922 0.000722 0.685964 0.000722 6 H 0.363412 -0.045551 0.005511 -0.000242 0.000722 0.566958 7 O 0.232647 -0.040898 0.265666 0.002095 -0.050473 -0.034867 8 O -0.040900 0.232654 0.265678 -0.034866 -0.050479 0.002095 9 H 0.005086 0.005087 0.370049 -0.000316 -0.067641 -0.000316 10 C -0.014282 -0.027141 0.002094 0.001156 0.000173 -0.000241 11 C -0.027133 -0.014272 0.002093 -0.000242 0.000173 0.001155 12 C -0.005097 0.108668 0.001062 -0.025384 -0.000104 0.001566 13 C -0.008675 -0.016325 0.000003 -0.002068 0.000003 0.000177 14 C -0.016335 -0.008677 0.000003 0.000178 0.000003 -0.002064 15 C 0.108679 -0.005096 0.001062 0.001566 -0.000104 -0.025388 16 H 0.000046 0.000247 0.000109 0.000012 0.000002 -0.000105 17 H 0.000247 0.000047 0.000109 -0.000105 0.000002 0.000012 18 H 0.000944 -0.008924 -0.000074 0.000007 0.000000 -0.000045 19 H 0.000464 -0.005291 -0.000011 0.007916 0.000001 -0.000511 20 H -0.005285 0.000463 -0.000011 -0.000510 0.000001 0.007909 21 H -0.008927 0.000945 -0.000074 -0.000045 0.000000 0.000006 22 H 0.002106 0.000388 0.000000 0.000014 0.000000 -0.000275 23 H 0.000388 0.002106 0.000000 -0.000275 0.000000 0.000014 7 8 9 10 11 12 1 C 0.232647 -0.040900 0.005086 -0.014282 -0.027133 -0.005097 2 C -0.040898 0.232654 0.005087 -0.027141 -0.014272 0.108668 3 C 0.265666 0.265678 0.370049 0.002094 0.002093 0.001062 4 H 0.002095 -0.034866 -0.000316 0.001156 -0.000242 -0.025384 5 H -0.050473 -0.050479 -0.067641 0.000173 0.000173 -0.000104 6 H -0.034867 0.002095 -0.000316 -0.000241 0.001155 0.001566 7 O 8.198890 -0.046019 -0.034078 0.001625 0.002493 -0.000063 8 O -0.046019 8.198848 -0.034077 0.002496 0.001625 -0.020437 9 H -0.034078 -0.034077 0.603057 -0.000027 -0.000027 0.000223 10 C 0.001625 0.002496 -0.000027 4.863764 0.513835 -0.040451 11 C 0.002493 0.001625 -0.000027 0.513835 4.863708 0.567578 12 C -0.000063 -0.020437 0.000223 -0.040451 0.567578 4.996724 13 C 0.000172 0.000366 -0.000003 -0.030120 -0.024797 0.371246 14 C 0.000367 0.000172 -0.000003 -0.024796 -0.030115 -0.035094 15 C -0.020445 -0.000063 0.000223 0.567550 -0.040453 -0.023077 16 H 0.000455 -0.000013 0.000088 0.366955 -0.050069 0.005862 17 H -0.000013 0.000454 0.000087 -0.050071 0.366953 -0.049076 18 H -0.000014 0.000694 0.000003 0.007059 -0.038390 0.361728 19 H -0.000004 0.000142 -0.000001 0.000899 0.003489 -0.037713 20 H 0.000142 -0.000004 -0.000001 0.003490 0.000899 0.001630 21 H 0.000695 -0.000014 0.000003 -0.038391 0.007059 0.000197 22 H -0.000024 -0.000001 0.000000 -0.005809 0.001828 0.002204 23 H -0.000001 -0.000024 0.000000 0.001826 -0.005803 -0.034288 13 14 15 16 17 18 1 C -0.008675 -0.016335 0.108679 0.000046 0.000247 0.000944 2 C -0.016325 -0.008677 -0.005096 0.000247 0.000047 -0.008924 3 C 0.000003 0.000003 0.001062 0.000109 0.000109 -0.000074 4 H -0.002068 0.000178 0.001566 0.000012 -0.000105 0.000007 5 H 0.000003 0.000003 -0.000104 0.000002 0.000002 0.000000 6 H 0.000177 -0.002064 -0.025388 -0.000105 0.000012 -0.000045 7 O 0.000172 0.000367 -0.020445 0.000455 -0.000013 -0.000014 8 O 0.000366 0.000172 -0.000063 -0.000013 0.000454 0.000694 9 H -0.000003 -0.000003 0.000223 0.000088 0.000087 0.000003 10 C -0.030120 -0.024796 0.567550 0.366955 -0.050071 0.007059 11 C -0.024797 -0.030115 -0.040453 -0.050069 0.366953 -0.038390 12 C 0.371246 -0.035094 -0.023077 0.005862 -0.049076 0.361728 13 C 5.075082 0.329146 -0.035088 -0.000116 0.005622 -0.053193 14 C 0.329146 5.075085 0.371232 0.005622 -0.000116 0.005215 15 C -0.035088 0.371232 4.996764 -0.049076 0.005863 0.000197 16 H -0.000116 0.005622 -0.049076 0.612029 -0.007056 -0.000146 17 H 0.005622 -0.000116 0.005863 -0.007056 0.612034 -0.007911 18 H -0.053193 0.005215 0.000197 -0.000146 -0.007911 0.610156 19 H 0.356907 -0.028743 0.001628 0.000016 -0.000185 -0.001210 20 H -0.028745 0.356914 -0.037704 -0.000185 0.000016 -0.000165 21 H 0.005215 -0.053190 0.361728 -0.007911 -0.000146 -0.000003 22 H -0.035155 0.368644 -0.034292 -0.000064 -0.000002 -0.000109 23 H 0.368642 -0.035154 0.002207 -0.000002 -0.000064 -0.000543 19 20 21 22 23 1 C 0.000464 -0.005285 -0.008927 0.002106 0.000388 2 C -0.005291 0.000463 0.000945 0.000388 0.002106 3 C -0.000011 -0.000011 -0.000074 0.000000 0.000000 4 H 0.007916 -0.000510 -0.000045 0.000014 -0.000275 5 H 0.000001 0.000001 0.000000 0.000000 0.000000 6 H -0.000511 0.007909 0.000006 -0.000275 0.000014 7 O -0.000004 0.000142 0.000695 -0.000024 -0.000001 8 O 0.000142 -0.000004 -0.000014 -0.000001 -0.000024 9 H -0.000001 -0.000001 0.000003 0.000000 0.000000 10 C 0.000899 0.003490 -0.038391 -0.005809 0.001826 11 C 0.003489 0.000899 0.007059 0.001828 -0.005803 12 C -0.037713 0.001630 0.000197 0.002204 -0.034288 13 C 0.356907 -0.028745 0.005215 -0.035155 0.368642 14 C -0.028743 0.356914 -0.053190 0.368644 -0.035154 15 C 0.001628 -0.037704 0.361728 -0.034292 0.002207 16 H 0.000016 -0.000185 -0.007911 -0.000064 -0.000002 17 H -0.000185 0.000016 -0.000146 -0.000002 -0.000064 18 H -0.001210 -0.000165 -0.000003 -0.000109 -0.000543 19 H 0.625257 -0.011487 -0.000165 0.004712 -0.043452 20 H -0.011487 0.625234 -0.001213 -0.043447 0.004710 21 H -0.000165 -0.001213 0.610153 -0.000541 -0.000109 22 H 0.004712 -0.043447 -0.000541 0.601469 -0.010679 23 H -0.043452 0.004710 -0.000109 -0.010679 0.601475 Mulliken charges: 1 1 C 0.078403 2 C 0.078414 3 C 0.207922 4 H 0.160070 5 H 0.126010 6 H 0.160067 7 O -0.478346 8 O -0.478326 9 H 0.152582 10 C -0.101595 11 C -0.101588 12 C -0.147904 13 C -0.278298 14 C -0.278293 15 C -0.147913 16 H 0.123300 17 H 0.123299 18 H 0.124723 19 H 0.127343 20 H 0.127348 21 H 0.124728 22 H 0.149031 23 H 0.149025 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.238469 2 C 0.238484 3 C 0.486513 7 O -0.478346 8 O -0.478326 10 C 0.021706 11 C 0.021712 12 C -0.023182 13 C -0.001930 14 C -0.001914 15 C -0.023185 Electronic spatial extent (au): = 1485.1771 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1277 Y= 0.0002 Z= -1.0841 Tot= 1.0916 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5572 YY= -66.3030 ZZ= -62.1438 XY= -0.0001 XZ= -2.8238 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4442 YY= -2.3016 ZZ= 1.8575 XY= -0.0001 XZ= -2.8238 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.7717 YYY= 0.0009 ZZZ= -0.9020 XYY= 4.0793 XXY= 0.0007 XXZ= 0.4493 XZZ= -11.0203 YZZ= 0.0002 YYZ= -2.8064 XYZ= 0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.9106 YYYY= -453.5180 ZZZZ= -374.8187 XXXY= -0.0009 XXXZ= -18.8620 YYYX= 0.0011 YYYZ= 0.0004 ZZZX= -10.3954 ZZZY= 0.0025 XXYY= -281.2248 XXZZ= -255.2290 YYZZ= -134.5005 XXYZ= -0.0017 YYXZ= -1.1859 ZZXY= 0.0000 N-N= 6.491446496426D+02 E-N=-2.463397061311D+03 KE= 4.958692818485D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168151 29.026250 2 O -19.168142 29.026370 3 O -10.286019 15.888299 4 O -10.237378 15.880866 5 O -10.236770 15.892190 6 O -10.185785 15.881676 7 O -10.185615 15.887770 8 O -10.184999 15.891300 9 O -10.184984 15.885116 10 O -10.169179 15.876564 11 O -10.168689 15.886139 12 O -1.102112 2.290464 13 O -1.006405 2.783781 14 O -0.830584 1.393774 15 O -0.761097 1.732924 16 O -0.735993 1.473515 17 O -0.729960 1.511907 18 O -0.641461 1.871426 19 O -0.607848 1.696196 20 O -0.606734 1.505688 21 O -0.585296 1.405904 22 O -0.528809 1.344198 23 O -0.500670 1.235679 24 O -0.494694 0.988516 25 O -0.470844 1.372461 26 O -0.453094 1.129676 27 O -0.451443 1.558057 28 O -0.439883 1.455850 29 O -0.408474 1.373780 30 O -0.397519 1.222883 31 O -0.388483 1.335127 32 O -0.379529 1.738173 33 O -0.362684 1.577563 34 O -0.351212 2.029983 35 O -0.345825 1.372119 36 O -0.328494 2.080080 37 O -0.322521 1.474850 38 O -0.317249 1.376130 39 O -0.274650 1.485720 40 O -0.196484 1.364435 41 O -0.190519 1.731245 42 V -0.004621 1.485923 43 V 0.015430 1.609510 44 V 0.081001 0.915250 45 V 0.109307 1.687696 46 V 0.112675 1.183782 47 V 0.119655 0.934095 48 V 0.130576 1.027771 49 V 0.133832 1.168476 50 V 0.145669 1.769736 51 V 0.154505 1.476311 52 V 0.169648 1.340537 53 V 0.171649 1.166116 54 V 0.175193 1.480538 55 V 0.180018 1.673910 56 V 0.197235 1.280021 57 V 0.202998 1.210223 58 V 0.212513 2.247433 59 V 0.242896 1.377350 60 V 0.243185 1.426388 61 V 0.247893 1.298391 62 V 0.305768 1.659869 63 V 0.317430 1.461580 64 V 0.328668 1.784475 65 V 0.375845 2.420490 66 V 0.435524 1.974850 67 V 0.470782 1.836079 68 V 0.482678 1.849498 69 V 0.487322 1.723706 70 V 0.505737 1.943683 71 V 0.530410 2.088665 72 V 0.534104 2.109176 73 V 0.546824 2.682787 74 V 0.570172 2.010574 75 V 0.573647 2.105212 76 V 0.582494 1.892994 77 V 0.582918 2.333039 78 V 0.605968 2.037506 79 V 0.626451 1.941504 80 V 0.646686 2.544738 81 V 0.651716 2.585735 82 V 0.680281 2.396448 83 V 0.691771 2.207413 84 V 0.725480 2.419988 85 V 0.738150 2.502921 86 V 0.747085 2.102214 87 V 0.763055 2.595439 88 V 0.804860 2.689977 89 V 0.813015 2.493234 90 V 0.824742 2.636319 91 V 0.835675 2.550313 92 V 0.847820 2.543924 93 V 0.849115 2.717491 94 V 0.859124 2.467524 95 V 0.866605 2.758915 96 V 0.882308 2.477190 97 V 0.888053 2.763381 98 V 0.891083 2.716582 99 V 0.897252 2.421005 100 V 0.904021 2.640350 101 V 0.919495 2.645912 102 V 0.950558 2.581723 103 V 0.962273 2.723161 104 V 0.973371 2.502559 105 V 0.985602 2.702119 106 V 1.011344 2.626664 107 V 1.053429 2.444093 108 V 1.076129 2.863391 109 V 1.120412 2.670333 110 V 1.129677 2.448699 111 V 1.140314 2.491349 112 V 1.148113 2.912395 113 V 1.199605 2.731510 114 V 1.202988 2.410072 115 V 1.251522 2.443007 116 V 1.289956 2.614784 117 V 1.314314 3.088085 118 V 1.329326 2.513734 119 V 1.399912 2.550931 120 V 1.415032 2.593772 121 V 1.441393 2.613830 122 V 1.462969 2.614741 123 V 1.486723 2.665721 124 V 1.533134 2.751261 125 V 1.563886 2.815477 126 V 1.584154 2.784701 127 V 1.628991 2.826460 128 V 1.644034 2.794683 129 V 1.679832 2.875041 130 V 1.732438 2.883916 131 V 1.746848 2.873358 132 V 1.759797 3.108723 133 V 1.792170 3.008147 134 V 1.857994 3.081152 135 V 1.870884 3.167641 136 V 1.893824 3.375188 137 V 1.898632 3.265990 138 V 1.944166 3.272827 139 V 1.961288 3.454033 140 V 1.963137 3.440016 141 V 1.988870 3.731213 142 V 2.013181 3.677526 143 V 2.015463 3.676428 144 V 2.023234 3.500483 145 V 2.059273 3.569047 146 V 2.077818 3.498430 147 V 2.098793 3.469676 148 V 2.113558 3.535474 149 V 2.181211 3.674495 150 V 2.183699 3.631505 151 V 2.237850 3.551354 152 V 2.261895 3.625837 153 V 2.278248 3.581008 154 V 2.279627 3.533978 155 V 2.316282 3.724493 156 V 2.318615 3.591502 157 V 2.372398 3.754115 158 V 2.414592 3.847203 159 V 2.448607 3.809419 160 V 2.459891 3.794903 161 V 2.464060 3.874382 162 V 2.482324 3.840149 163 V 2.510888 4.035261 164 V 2.550396 3.953445 165 V 2.590769 4.382822 166 V 2.633652 4.414815 167 V 2.648745 4.252934 168 V 2.674129 4.230534 169 V 2.691907 4.389542 170 V 2.701517 4.314802 171 V 2.754768 4.306868 172 V 2.767572 4.287560 173 V 2.803451 4.638554 174 V 2.888688 4.501864 175 V 2.896762 4.660103 176 V 2.943393 4.756898 177 V 3.132753 4.935461 178 V 3.137582 4.878458 179 V 4.011859 10.923820 180 V 4.124325 10.774145 181 V 4.127729 10.127360 182 V 4.223114 10.317891 183 V 4.288368 10.231846 184 V 4.360762 10.435629 185 V 4.379902 10.329689 186 V 4.448622 10.394589 187 V 4.509002 10.502715 188 V 4.603253 10.567467 189 V 4.870951 11.529649 Total kinetic energy from orbitals= 4.958692818485D+02 1|1| IMPERIAL COLLEGE-CHWS-284|FTS|RB3LYP|6-31G(d)|C9H12O2|HJK114|30-N ov-2016|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connecti vity integral=grid=ultrafine pop=full gfprint||Title Card Required||0, 1|C,-0.7165264914,-0.691543313,-0.8713524289|C,-0.7166717585,0.6918576 666,-0.871031354|C,-2.5788256306,-0.0002562942,0.1735447382|H,-0.38871 78284,1.3466370917,-1.6667322853|H,-3.467567204,-0.0001555634,-0.48229 24174|H,-0.3884889936,-1.3458404188,-1.6674190287|O,-1.7804191449,-1.1 441856194,-0.094607231|O,-1.7806272766,1.1438990673,-0.0940469085|H,-2 .8773326395,-0.0005612592,1.2255819414|C,0.7852011483,-0.7059818708,1. 5290258848|C,0.785194339,0.705454514,1.5293373835|C,1.1077979452,1.366 4044727,0.3583878447|C,2.115506279,0.7790815146,-0.6078812471|C,2.1156 979421,-0.7785785898,-0.6080595964|C,1.107850093,-1.3663827343,0.35777 5483|H,0.318387677,-1.2457887858,2.3490445389|H,0.3184104224,1.2448927 207,2.3496163351|H,0.970356182,2.4453569354,0.3061063421|H,1.944061591 6,1.1721179318,-1.6190392081|H,1.9446847368,-1.1714196077,-1.619364036 6|H,0.9704683018,-2.4453181242,0.3049978412|H,3.1129852474,-1.13952990 97,-0.3211334099|H,3.1128030619,1.1402171756,-0.3212201808||Version=EM 64W-G09RevD.01|State=1-A|HF=-500.4905865|RMSD=3.725e-009|RMSF=3.008e-0 06|Dipole=0.0623651,0.0001596,-0.4249271|Quadrupole=0.4506048,-1.71121 34,1.2606086,0.000577,-2.1259493,-0.0008903|PG=C01 [X(C9H12O2)]||@ REALITY IS FOR PEOPLE WHO CAN'T FACE SCIENCE FICTION. Job cpu time: 0 days 0 hours 30 minutes 35.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 30 15:54:30 2016. 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: "\\icnas2.cc.ic.ac.uk\hjk114\3rd Year Labs\ex 2\ex2-ENDO-B3LYP-noeigen.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.7165264914,-0.691543313,-0.8713524289 C,0,-0.7166717585,0.6918576666,-0.871031354 C,0,-2.5788256306,-0.0002562942,0.1735447382 H,0,-0.3887178284,1.3466370917,-1.6667322853 H,0,-3.467567204,-0.0001555634,-0.4822924174 H,0,-0.3884889936,-1.3458404188,-1.6674190287 O,0,-1.7804191449,-1.1441856194,-0.094607231 O,0,-1.7806272766,1.1438990673,-0.0940469085 H,0,-2.8773326395,-0.0005612592,1.2255819414 C,0,0.7852011483,-0.7059818708,1.5290258848 C,0,0.785194339,0.705454514,1.5293373835 C,0,1.1077979452,1.3664044727,0.3583878447 C,0,2.115506279,0.7790815146,-0.6078812471 C,0,2.1156979421,-0.7785785898,-0.6080595964 C,0,1.107850093,-1.3663827343,0.357775483 H,0,0.318387677,-1.2457887858,2.3490445389 H,0,0.3184104224,1.2448927207,2.3496163351 H,0,0.970356182,2.4453569354,0.3061063421 H,0,1.9440615916,1.1721179318,-1.6190392081 H,0,1.9446847368,-1.1714196077,-1.6193640366 H,0,0.9704683018,-2.4453181242,0.3049978412 H,0,3.1129852474,-1.1395299097,-0.3211334099 H,0,3.1128030619,1.1402171756,-0.3212201808 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3834 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.0814 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3929 calculate D2E/DX2 analytically ! ! R4 R(1,15) 2.301 calculate D2E/DX2 analytically ! ! R5 R(2,4) 1.0814 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.3929 calculate D2E/DX2 analytically ! ! R7 R(2,12) 2.3011 calculate D2E/DX2 analytically ! ! R8 R(3,5) 1.1045 calculate D2E/DX2 analytically ! ! R9 R(3,7) 1.4205 calculate D2E/DX2 analytically ! ! R10 R(3,8) 1.4205 calculate D2E/DX2 analytically ! ! R11 R(3,9) 1.0936 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.4114 calculate D2E/DX2 analytically ! ! R13 R(10,15) 1.3828 calculate D2E/DX2 analytically ! ! R14 R(10,16) 1.0871 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.3828 calculate D2E/DX2 analytically ! ! R16 R(11,17) 1.0871 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.5146 calculate D2E/DX2 analytically ! ! R18 R(12,18) 1.0889 calculate D2E/DX2 analytically ! ! R19 R(13,14) 1.5577 calculate D2E/DX2 analytically ! ! R20 R(13,19) 1.0983 calculate D2E/DX2 analytically ! ! R21 R(13,23) 1.0987 calculate D2E/DX2 analytically ! ! R22 R(14,15) 1.5146 calculate D2E/DX2 analytically ! ! R23 R(14,20) 1.0983 calculate D2E/DX2 analytically ! ! R24 R(14,22) 1.0987 calculate D2E/DX2 analytically ! ! R25 R(15,21) 1.0889 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 127.2466 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 108.9511 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 107.0522 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 116.4612 calculate D2E/DX2 analytically ! ! A5 A(6,1,15) 88.5828 calculate D2E/DX2 analytically ! ! A6 A(7,1,15) 102.2635 calculate D2E/DX2 analytically ! ! A7 A(1,2,4) 127.2496 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 108.9506 calculate D2E/DX2 analytically ! ! A9 A(1,2,12) 107.0484 calculate D2E/DX2 analytically ! ! A10 A(4,2,8) 116.4621 calculate D2E/DX2 analytically ! ! A11 A(4,2,12) 88.5776 calculate D2E/DX2 analytically ! ! A12 A(8,2,12) 102.2671 calculate D2E/DX2 analytically ! ! A13 A(5,3,7) 109.8908 calculate D2E/DX2 analytically ! ! A14 A(5,3,8) 109.8895 calculate D2E/DX2 analytically ! ! A15 A(5,3,9) 110.5842 calculate D2E/DX2 analytically ! ! A16 A(7,3,8) 107.2918 calculate D2E/DX2 analytically ! ! A17 A(7,3,9) 109.56 calculate D2E/DX2 analytically ! ! A18 A(8,3,9) 109.5624 calculate D2E/DX2 analytically ! ! A19 A(1,7,3) 105.8353 calculate D2E/DX2 analytically ! ! A20 A(2,8,3) 105.8372 calculate D2E/DX2 analytically ! ! A21 A(11,10,15) 118.5405 calculate D2E/DX2 analytically ! ! A22 A(11,10,16) 119.762 calculate D2E/DX2 analytically ! ! A23 A(15,10,16) 120.1315 calculate D2E/DX2 analytically ! ! A24 A(10,11,12) 118.5419 calculate D2E/DX2 analytically ! ! A25 A(10,11,17) 119.7619 calculate D2E/DX2 analytically ! ! A26 A(12,11,17) 120.1304 calculate D2E/DX2 analytically ! ! A27 A(2,12,11) 97.3155 calculate D2E/DX2 analytically ! ! A28 A(2,12,13) 94.1859 calculate D2E/DX2 analytically ! ! A29 A(2,12,18) 99.4815 calculate D2E/DX2 analytically ! ! A30 A(11,12,13) 120.6707 calculate D2E/DX2 analytically ! ! A31 A(11,12,18) 119.0008 calculate D2E/DX2 analytically ! ! A32 A(13,12,18) 115.9483 calculate D2E/DX2 analytically ! ! A33 A(12,13,14) 112.8253 calculate D2E/DX2 analytically ! ! A34 A(12,13,19) 110.1642 calculate D2E/DX2 analytically ! ! A35 A(12,13,23) 108.0592 calculate D2E/DX2 analytically ! ! A36 A(14,13,19) 110.963 calculate D2E/DX2 analytically ! ! A37 A(14,13,23) 109.1841 calculate D2E/DX2 analytically ! ! A38 A(19,13,23) 105.3232 calculate D2E/DX2 analytically ! ! A39 A(13,14,15) 112.8257 calculate D2E/DX2 analytically ! ! A40 A(13,14,20) 110.9627 calculate D2E/DX2 analytically ! ! A41 A(13,14,22) 109.1838 calculate D2E/DX2 analytically ! ! A42 A(15,14,20) 110.1656 calculate D2E/DX2 analytically ! ! A43 A(15,14,22) 108.0568 calculate D2E/DX2 analytically ! ! A44 A(20,14,22) 105.3243 calculate D2E/DX2 analytically ! ! A45 A(1,15,10) 97.3188 calculate D2E/DX2 analytically ! ! A46 A(1,15,14) 94.1941 calculate D2E/DX2 analytically ! ! A47 A(1,15,21) 99.4782 calculate D2E/DX2 analytically ! ! A48 A(10,15,14) 120.6667 calculate D2E/DX2 analytically ! ! A49 A(10,15,21) 119.001 calculate D2E/DX2 analytically ! ! A50 A(14,15,21) 115.9487 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,4) -0.0049 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 148.5323 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,12) -101.5748 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,4) -148.5353 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) 0.0019 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,12) 109.8948 calculate D2E/DX2 analytically ! ! D7 D(15,1,2,4) 101.5738 calculate D2E/DX2 analytically ! ! D8 D(15,1,2,8) -109.8891 calculate D2E/DX2 analytically ! ! D9 D(15,1,2,12) 0.0039 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,3) 10.7281 calculate D2E/DX2 analytically ! ! D11 D(6,1,7,3) -141.6135 calculate D2E/DX2 analytically ! ! D12 D(15,1,7,3) 123.8026 calculate D2E/DX2 analytically ! ! D13 D(2,1,15,10) 57.0925 calculate D2E/DX2 analytically ! ! D14 D(2,1,15,14) -64.5779 calculate D2E/DX2 analytically ! ! D15 D(2,1,15,21) 178.2248 calculate D2E/DX2 analytically ! ! D16 D(6,1,15,10) -174.1752 calculate D2E/DX2 analytically ! ! D17 D(6,1,15,14) 64.1545 calculate D2E/DX2 analytically ! ! D18 D(6,1,15,21) -53.0429 calculate D2E/DX2 analytically ! ! D19 D(7,1,15,10) -57.3828 calculate D2E/DX2 analytically ! ! D20 D(7,1,15,14) -179.0532 calculate D2E/DX2 analytically ! ! D21 D(7,1,15,21) 63.7495 calculate D2E/DX2 analytically ! ! D22 D(1,2,8,3) -10.7314 calculate D2E/DX2 analytically ! ! D23 D(4,2,8,3) 141.6169 calculate D2E/DX2 analytically ! ! D24 D(12,2,8,3) -123.803 calculate D2E/DX2 analytically ! ! D25 D(1,2,12,11) -57.0984 calculate D2E/DX2 analytically ! ! D26 D(1,2,12,13) 64.5739 calculate D2E/DX2 analytically ! ! D27 D(1,2,12,18) -178.2304 calculate D2E/DX2 analytically ! ! D28 D(4,2,12,11) 174.1687 calculate D2E/DX2 analytically ! ! D29 D(4,2,12,13) -64.1589 calculate D2E/DX2 analytically ! ! D30 D(4,2,12,18) 53.0367 calculate D2E/DX2 analytically ! ! D31 D(8,2,12,11) 57.3763 calculate D2E/DX2 analytically ! ! D32 D(8,2,12,13) 179.0487 calculate D2E/DX2 analytically ! ! D33 D(8,2,12,18) -63.7557 calculate D2E/DX2 analytically ! ! D34 D(5,3,7,1) 102.1627 calculate D2E/DX2 analytically ! ! D35 D(8,3,7,1) -17.2801 calculate D2E/DX2 analytically ! ! D36 D(9,3,7,1) -136.1463 calculate D2E/DX2 analytically ! ! D37 D(5,3,8,2) -102.1621 calculate D2E/DX2 analytically ! ! D38 D(7,3,8,2) 17.2814 calculate D2E/DX2 analytically ! ! D39 D(9,3,8,2) 136.1461 calculate D2E/DX2 analytically ! ! D40 D(15,10,11,12) 0.0017 calculate D2E/DX2 analytically ! ! D41 D(15,10,11,17) 165.7575 calculate D2E/DX2 analytically ! ! D42 D(16,10,11,12) -165.7533 calculate D2E/DX2 analytically ! ! D43 D(16,10,11,17) 0.0025 calculate D2E/DX2 analytically ! ! D44 D(11,10,15,1) -66.0263 calculate D2E/DX2 analytically ! ! D45 D(11,10,15,14) 33.2899 calculate D2E/DX2 analytically ! ! D46 D(11,10,15,21) -171.1571 calculate D2E/DX2 analytically ! ! D47 D(16,10,15,1) 99.6745 calculate D2E/DX2 analytically ! ! D48 D(16,10,15,14) -161.0092 calculate D2E/DX2 analytically ! ! D49 D(16,10,15,21) -5.4562 calculate D2E/DX2 analytically ! ! D50 D(10,11,12,2) 66.0219 calculate D2E/DX2 analytically ! ! D51 D(10,11,12,13) -33.2836 calculate D2E/DX2 analytically ! ! D52 D(10,11,12,18) 171.1545 calculate D2E/DX2 analytically ! ! D53 D(17,11,12,2) -99.6799 calculate D2E/DX2 analytically ! ! D54 D(17,11,12,13) 161.0146 calculate D2E/DX2 analytically ! ! D55 D(17,11,12,18) 5.4527 calculate D2E/DX2 analytically ! ! D56 D(2,12,13,14) -69.5336 calculate D2E/DX2 analytically ! ! D57 D(2,12,13,19) 55.0815 calculate D2E/DX2 analytically ! ! D58 D(2,12,13,23) 169.6539 calculate D2E/DX2 analytically ! ! D59 D(11,12,13,14) 31.5268 calculate D2E/DX2 analytically ! ! D60 D(11,12,13,19) 156.1419 calculate D2E/DX2 analytically ! ! D61 D(11,12,13,23) -89.2857 calculate D2E/DX2 analytically ! ! D62 D(18,12,13,14) -172.2016 calculate D2E/DX2 analytically ! ! D63 D(18,12,13,19) -47.5865 calculate D2E/DX2 analytically ! ! D64 D(18,12,13,23) 66.9859 calculate D2E/DX2 analytically ! ! D65 D(12,13,14,15) 0.0169 calculate D2E/DX2 analytically ! ! D66 D(12,13,14,20) 124.1963 calculate D2E/DX2 analytically ! ! D67 D(12,13,14,22) -120.1488 calculate D2E/DX2 analytically ! ! D68 D(19,13,14,15) -124.1604 calculate D2E/DX2 analytically ! ! D69 D(19,13,14,20) 0.019 calculate D2E/DX2 analytically ! ! D70 D(19,13,14,22) 115.6738 calculate D2E/DX2 analytically ! ! D71 D(23,13,14,15) 120.1857 calculate D2E/DX2 analytically ! ! D72 D(23,13,14,20) -115.6349 calculate D2E/DX2 analytically ! ! D73 D(23,13,14,22) 0.02 calculate D2E/DX2 analytically ! ! D74 D(13,14,15,1) 69.5151 calculate D2E/DX2 analytically ! ! D75 D(13,14,15,10) -31.5534 calculate D2E/DX2 analytically ! ! D76 D(13,14,15,21) 172.1837 calculate D2E/DX2 analytically ! ! D77 D(20,14,15,1) -55.1011 calculate D2E/DX2 analytically ! ! D78 D(20,14,15,10) -156.1696 calculate D2E/DX2 analytically ! ! D79 D(20,14,15,21) 47.5675 calculate D2E/DX2 analytically ! ! D80 D(22,14,15,1) -169.6741 calculate D2E/DX2 analytically ! ! D81 D(22,14,15,10) 89.2574 calculate D2E/DX2 analytically ! ! D82 D(22,14,15,21) -67.0056 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 -0.716526 -0.691543 -0.871352 2 6 0 -0.716672 0.691858 -0.871031 3 6 0 -2.578826 -0.000256 0.173545 4 1 0 -0.388718 1.346637 -1.666732 5 1 0 -3.467567 -0.000156 -0.482292 6 1 0 -0.388489 -1.345840 -1.667419 7 8 0 -1.780419 -1.144186 -0.094607 8 8 0 -1.780627 1.143899 -0.094047 9 1 0 -2.877333 -0.000561 1.225582 10 6 0 0.785201 -0.705982 1.529026 11 6 0 0.785194 0.705455 1.529337 12 6 0 1.107798 1.366404 0.358388 13 6 0 2.115506 0.779082 -0.607881 14 6 0 2.115698 -0.778579 -0.608060 15 6 0 1.107850 -1.366383 0.357775 16 1 0 0.318388 -1.245789 2.349045 17 1 0 0.318410 1.244893 2.349616 18 1 0 0.970356 2.445357 0.306106 19 1 0 1.944062 1.172118 -1.619039 20 1 0 1.944685 -1.171420 -1.619364 21 1 0 0.970468 -2.445318 0.304998 22 1 0 3.112985 -1.139530 -0.321133 23 1 0 3.112803 1.140217 -0.321220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383401 0.000000 3 C 2.244515 2.244499 0.000000 4 H 2.212299 1.081402 3.161853 0.000000 5 H 2.863147 2.863115 1.104529 3.563153 0.000000 6 H 1.081404 2.212273 3.161854 2.692478 3.563161 7 O 1.392870 2.259524 1.420540 3.257700 2.074988 8 O 2.259505 1.392856 1.420499 2.109942 2.074937 9 H 3.089284 3.089286 1.093567 4.046434 1.806990 10 C 2.831468 3.157507 3.694869 3.975450 4.757061 11 C 3.157543 2.831529 3.694974 3.464686 4.757155 12 C 3.012569 2.301125 3.936130 2.518146 4.848525 13 C 3.201963 2.845714 4.822317 2.777485 5.638590 14 C 2.845768 3.202133 4.822369 3.451004 5.638671 15 C 2.300981 3.012507 3.935965 3.701192 4.848374 16 H 3.427709 3.898039 3.831187 4.831887 4.888919 17 H 3.898143 3.427800 3.831404 4.079392 4.889118 18 H 3.751283 2.703049 4.312225 2.635595 5.128086 19 H 3.333316 2.805293 5.004431 2.339784 5.652623 20 H 2.805681 3.333860 5.004827 3.433310 5.653075 21 H 2.702865 3.751181 4.311971 4.484867 5.127846 22 H 3.894688 4.280495 5.825750 4.500399 6.680405 23 H 4.280392 3.894637 5.825814 3.756815 6.680394 6 7 8 9 10 6 H 0.000000 7 O 2.109946 0.000000 8 O 3.257660 2.288085 0.000000 9 H 4.046427 2.062522 2.062516 0.000000 10 C 3.464712 3.067672 3.555264 3.742172 0.000000 11 C 3.975499 3.555381 3.067744 3.742303 1.411436 12 C 3.701221 3.853578 2.932099 4.301382 2.401926 13 C 3.450783 4.375002 3.946768 5.375674 2.922584 14 C 2.777585 3.946775 4.375098 5.375677 2.518457 15 C 2.518108 2.931914 3.853435 4.301190 1.382772 16 H 4.079420 3.222848 4.010632 3.609070 1.087077 17 H 4.831995 4.010861 3.222988 3.609347 2.167296 18 H 4.484912 4.540061 3.069499 4.651092 3.385373 19 H 3.432673 4.643373 4.024886 5.719518 3.844546 20 H 2.340178 4.025174 4.643839 5.719832 3.387240 21 H 2.635535 3.069204 4.539851 4.650794 2.134914 22 H 3.757043 4.898647 5.404911 6.290746 3.004935 23 H 4.500198 5.404949 4.898702 6.290922 3.499942 11 12 13 14 15 11 C 0.000000 12 C 1.382769 0.000000 13 C 2.518502 1.514629 0.000000 14 C 2.922509 2.559460 1.557660 0.000000 15 C 2.401910 2.732787 2.559469 1.514631 0.000000 16 H 2.167298 3.377786 4.009133 3.491858 2.145448 17 H 1.087078 2.145434 3.491894 4.009055 3.377781 18 H 2.134910 1.088927 2.218832 3.541365 3.814569 19 H 3.387185 2.155760 1.098322 2.203805 3.324309 20 H 3.844658 3.324520 2.203799 1.098320 2.155779 21 H 3.385366 3.814569 3.541358 2.218839 1.088926 22 H 3.499546 3.280584 2.181343 1.098724 2.129072 23 H 3.005219 2.129102 1.098724 2.181347 3.280841 16 17 18 19 20 16 H 0.000000 17 H 2.490682 0.000000 18 H 4.268866 2.458064 0.000000 19 H 4.922883 4.289320 2.505080 0.000000 20 H 4.289364 4.923021 4.211630 2.343538 0.000000 21 H 2.458090 4.268876 4.890675 4.211371 2.505012 22 H 3.866642 4.541808 4.223234 2.897354 1.746810 23 H 4.542257 3.866905 2.585925 1.746800 2.897127 21 22 23 21 H 0.000000 22 H 2.586021 0.000000 23 H 4.223483 2.279747 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 -0.755808 -0.691668 -0.889882 2 6 0 -0.755835 0.691733 -0.889867 3 6 0 -2.587540 0.000009 0.207472 4 1 0 -0.450624 1.346308 -1.694732 5 1 0 -3.494598 0.000039 -0.422789 6 1 0 -0.450625 -1.346169 -1.694820 7 8 0 -1.797183 -1.144047 -0.083052 8 8 0 -1.797197 1.144037 -0.082999 9 1 0 -2.855965 -0.000037 1.267584 10 6 0 0.813669 -0.705700 1.466759 11 6 0 0.813782 0.705737 1.466754 12 6 0 1.102959 1.366399 0.286944 13 6 0 2.082695 0.778776 -0.707500 14 6 0 2.082760 -0.778884 -0.707334 15 6 0 1.102780 -1.366388 0.286944 16 1 0 0.370356 -1.245285 2.299861 17 1 0 0.370590 1.245397 2.299872 18 1 0 0.964168 2.445352 0.238355 19 1 0 1.882554 1.171603 -1.713453 20 1 0 1.882984 -1.171935 -1.713270 21 1 0 0.963867 -2.445324 0.238342 22 1 0 3.087785 -1.139856 -0.448844 23 1 0 3.087779 1.139891 -0.449438 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534292 0.9990426 0.9274201 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.428269229173 -1.307062280543 -1.681632535318 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 -1.428269229173 -1.307062280543 -1.681632535318 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 -1.428269229173 -1.307062280543 -1.681632535318 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.428269229173 -1.307062280543 -1.681632535318 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.428322051260 1.307186786971 -1.681605155185 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 -1.428322051260 1.307186786971 -1.681605155185 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 -1.428322051260 1.307186786971 -1.681605155185 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.428322051260 1.307186786971 -1.681605155185 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -4.889742082752 0.000016987759 0.392065605181 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 -4.889742082752 0.000016987759 0.392065605181 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 -4.889742082752 0.000016987759 0.392065605181 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -4.889742082752 0.000016987759 0.392065605181 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 -0.851555671273 2.544154059043 -3.202579298235 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 14 S 1 bf 47 - 47 -0.851555671273 2.544154059043 -3.202579298235 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 -6.603834090539 0.000073896269 -0.798955160247 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 16 S 1 bf 49 - 49 -6.603834090539 0.000073896269 -0.798955160247 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 -0.851557998332 -2.543891236000 -3.202746507195 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 -0.851557998332 -2.543891236000 -3.202746507195 0.1612777588D+00 0.1000000000D+01 Atom O7 Shell 19 S 6 bf 52 - 52 -3.396184453160 -2.161936194792 -0.156944940451 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 O7 Shell 20 SP 3 bf 53 - 56 -3.396184453160 -2.161936194792 -0.156944940451 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 O7 Shell 21 SP 1 bf 57 - 60 -3.396184453160 -2.161936194792 -0.156944940451 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O7 Shell 22 D 1 bf 61 - 66 -3.396184453160 -2.161936194792 -0.156944940451 0.8000000000D+00 0.1000000000D+01 Atom O8 Shell 23 S 6 bf 67 - 67 -3.396209543437 2.161917378282 -0.156846077995 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 O8 Shell 24 SP 3 bf 68 - 71 -3.396209543437 2.161917378282 -0.156846077995 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 O8 Shell 25 SP 1 bf 72 - 75 -3.396209543437 2.161917378282 -0.156846077995 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 26 D 1 bf 76 - 81 -3.396209543437 2.161917378282 -0.156846077995 0.8000000000D+00 0.1000000000D+01 Atom H9 Shell 27 S 3 bf 82 - 82 -5.396992570047 -0.000069897953 2.395386203030 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 28 S 1 bf 83 - 83 -5.396992570047 -0.000069897953 2.395386203030 0.1612777588D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 1.537612199979 -1.333579132065 2.771773195716 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 C10 Shell 30 SP 3 bf 85 - 88 1.537612199979 -1.333579132065 2.771773195716 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 C10 Shell 31 SP 1 bf 89 - 92 1.537612199979 -1.333579132065 2.771773195716 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 1.537612199979 -1.333579132065 2.771773195716 0.8000000000D+00 0.1000000000D+01 Atom C11 Shell 33 S 6 bf 99 - 99 1.537824544133 1.333649145636 2.771763140934 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 C11 Shell 34 SP 3 bf 100 - 103 1.537824544133 1.333649145636 2.771763140934 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 C11 Shell 35 SP 1 bf 104 - 107 1.537824544133 1.333649145636 2.771763140934 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 36 D 1 bf 108 - 113 1.537824544133 1.333649145636 2.771763140934 0.8000000000D+00 0.1000000000D+01 Atom C12 Shell 37 S 6 bf 114 - 114 2.084290617394 2.582120326456 0.542244851037 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 38 SP 3 bf 115 - 118 2.084290617394 2.582120326456 0.542244851037 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 39 SP 1 bf 119 - 122 2.084290617394 2.582120326456 0.542244851037 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 40 D 1 bf 123 - 128 2.084290617394 2.582120326456 0.542244851037 0.8000000000D+00 0.1000000000D+01 Atom C13 Shell 41 S 6 bf 129 - 129 3.935722778833 1.471674151959 -1.336980842914 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 42 SP 3 bf 130 - 133 3.935722778833 1.471674151959 -1.336980842914 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 43 SP 1 bf 134 - 137 3.935722778833 1.471674151959 -1.336980842914 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 44 D 1 bf 138 - 143 3.935722778833 1.471674151959 -1.336980842914 0.8000000000D+00 0.1000000000D+01 Atom C14 Shell 45 S 6 bf 144 - 144 3.935845187279 -1.471876875861 -1.336667184101 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 C14 Shell 46 SP 3 bf 145 - 148 3.935845187279 -1.471876875861 -1.336667184101 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 C14 Shell 47 SP 1 bf 149 - 152 3.935845187279 -1.471876875861 -1.336667184101 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 48 D 1 bf 153 - 158 3.935845187279 -1.471876875861 -1.336667184101 0.8000000000D+00 0.1000000000D+01 Atom C15 Shell 49 S 6 bf 159 - 159 2.083952585676 -2.582099193636 0.542244756951 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 C15 Shell 50 SP 3 bf 160 - 163 2.083952585676 -2.582099193636 0.542244756951 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 C15 Shell 51 SP 1 bf 164 - 167 2.083952585676 -2.582099193636 0.542244756951 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 52 D 1 bf 168 - 173 2.083952585676 -2.582099193636 0.542244756951 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 53 S 3 bf 174 - 174 0.699871429450 -2.353247466172 4.346106724603 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 54 S 1 bf 175 - 175 0.699871429450 -2.353247466172 4.346106724603 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 55 S 3 bf 176 - 176 0.700312993807 2.353458568833 4.346128879546 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 56 S 1 bf 177 - 177 0.700312993807 2.353458568833 4.346128879546 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 57 S 3 bf 178 - 178 1.822014390252 4.621044931198 0.450426105437 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 58 S 1 bf 179 - 179 1.822014390252 4.621044931198 0.450426105437 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 59 S 3 bf 180 - 180 3.557511458855 2.214008123024 -3.237957556039 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 60 S 1 bf 181 - 181 3.557511458855 2.214008123024 -3.237957556039 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 61 S 3 bf 182 - 182 3.558324977143 -2.214636119559 -3.237610387449 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 62 S 1 bf 183 - 183 3.558324977143 -2.214636119559 -3.237610387449 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 63 S 3 bf 184 - 184 1.821444263021 -4.620991758638 0.450401123653 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 64 S 1 bf 185 - 185 1.821444263021 -4.620991758638 0.450401123653 0.1612777588D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 5.835068812369 -2.154014791231 -0.848192821765 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 5.835068812369 -2.154014791231 -0.848192821765 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 5.835056677415 2.154082723224 -0.849314151568 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 5.835056677415 2.154082723224 -0.849314151568 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 649.1446496426 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: "\\icnas2.cc.ic.ac.uk\hjk114\3rd Year Labs\ex 2\ex2-ENDO-B3LYP-noeigen.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=164757679. 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) = -500.490586539 A.U. after 1 cycles NFock= 1 Conv=0.23D-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= 1.79D-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. 46 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.23D-10 2.85D-06. 6 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 7.05D-13 9.82D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.85D-16 3.06D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 399 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 -- -10.18579 -10.18561 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00640 -0.83058 -0.76110 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60785 -0.60673 Alpha occ. eigenvalues -- -0.58530 -0.52881 -0.50067 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45309 -0.45144 -0.43988 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37953 -0.36268 -0.35121 -0.34583 Alpha occ. eigenvalues -- -0.32849 -0.32252 -0.31725 -0.27465 -0.19648 Alpha occ. eigenvalues -- -0.19052 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10931 0.11267 Alpha virt. eigenvalues -- 0.11966 0.13058 0.13383 0.14567 0.15450 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17519 0.18002 0.19723 Alpha virt. eigenvalues -- 0.20300 0.21251 0.24290 0.24318 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32867 0.37585 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50574 0.53041 Alpha virt. eigenvalues -- 0.53410 0.54682 0.57017 0.57365 0.58249 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64669 0.65172 Alpha virt. eigenvalues -- 0.68028 0.69177 0.72548 0.73815 0.74709 Alpha virt. eigenvalues -- 0.76306 0.80486 0.81301 0.82474 0.83567 Alpha virt. eigenvalues -- 0.84782 0.84912 0.85912 0.86660 0.88231 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89725 0.90402 0.91950 Alpha virt. eigenvalues -- 0.95056 0.96227 0.97337 0.98560 1.01134 Alpha virt. eigenvalues -- 1.05343 1.07613 1.12041 1.12968 1.14031 Alpha virt. eigenvalues -- 1.14811 1.19961 1.20299 1.25152 1.28996 Alpha virt. eigenvalues -- 1.31431 1.32933 1.39991 1.41503 1.44139 Alpha virt. eigenvalues -- 1.46297 1.48672 1.53313 1.56389 1.58415 Alpha virt. eigenvalues -- 1.62899 1.64403 1.67983 1.73244 1.74685 Alpha virt. eigenvalues -- 1.75980 1.79217 1.85799 1.87088 1.89382 Alpha virt. eigenvalues -- 1.89863 1.94417 1.96129 1.96314 1.98887 Alpha virt. eigenvalues -- 2.01318 2.01546 2.02323 2.05927 2.07782 Alpha virt. eigenvalues -- 2.09879 2.11356 2.18121 2.18370 2.23785 Alpha virt. eigenvalues -- 2.26189 2.27825 2.27963 2.31628 2.31861 Alpha virt. eigenvalues -- 2.37240 2.41459 2.44861 2.45989 2.46406 Alpha virt. eigenvalues -- 2.48232 2.51089 2.55040 2.59077 2.63365 Alpha virt. eigenvalues -- 2.64875 2.67413 2.69191 2.70152 2.75477 Alpha virt. eigenvalues -- 2.76757 2.80345 2.88869 2.89676 2.94339 Alpha virt. eigenvalues -- 3.13275 3.13758 4.01186 4.12432 4.12773 Alpha virt. eigenvalues -- 4.22311 4.28837 4.36076 4.37990 4.44862 Alpha virt. eigenvalues -- 4.50900 4.60325 4.87095 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 -0.00001 0.00000 -0.00012 0.70142 0.70298 2 2S -0.00002 0.00029 -0.00037 0.03457 0.03565 3 2PX 0.00012 -0.00023 -0.00006 -0.00042 -0.00032 4 2PY 0.00002 -0.00015 -0.00013 -0.00028 0.00007 5 2PZ -0.00009 0.00021 0.00003 0.00052 0.00061 6 3S 0.00080 -0.00193 0.00100 -0.00725 -0.01891 7 3PX -0.00076 0.00084 -0.00084 -0.00005 -0.00002 8 3PY -0.00018 0.00065 0.00051 0.00056 -0.00447 9 3PZ 0.00068 -0.00079 0.00071 -0.00060 -0.00249 10 4XX -0.00005 0.00009 0.00012 -0.00638 -0.00612 11 4YY -0.00013 0.00006 -0.00003 -0.00642 -0.00590 12 4ZZ -0.00006 0.00003 -0.00006 -0.00634 -0.00608 13 4XY 0.00000 0.00008 -0.00004 0.00009 -0.00004 14 4XZ 0.00003 -0.00006 -0.00017 -0.00020 -0.00020 15 4YZ -0.00001 -0.00007 -0.00001 0.00008 0.00001 16 2 C 1S 0.00001 0.00000 -0.00012 0.70264 -0.70177 17 2S 0.00026 0.00014 -0.00037 0.03463 -0.03559 18 2PX -0.00026 -0.00002 -0.00006 -0.00042 0.00032 19 2PY 0.00014 0.00007 0.00013 0.00028 0.00007 20 2PZ 0.00022 0.00004 0.00003 0.00052 -0.00061 21 3S -0.00206 -0.00037 0.00100 -0.00728 0.01890 22 3PX 0.00111 -0.00018 -0.00084 -0.00005 0.00002 23 3PY -0.00065 -0.00021 -0.00051 -0.00055 -0.00447 24 3PZ -0.00103 0.00014 0.00071 -0.00060 0.00249 25 4XX 0.00010 0.00001 0.00012 -0.00639 0.00610 26 4YY 0.00012 -0.00008 -0.00003 -0.00643 0.00589 27 4ZZ 0.00006 -0.00003 -0.00006 -0.00635 0.00607 28 4XY -0.00006 -0.00004 0.00004 -0.00009 -0.00004 29 4XZ -0.00007 -0.00001 -0.00017 -0.00020 0.00020 30 4YZ 0.00006 0.00005 0.00001 -0.00008 0.00001 31 3 C 1S 0.00001 0.00002 0.99303 0.00002 0.00000 32 2S 0.00017 0.00032 0.04865 -0.00053 0.00000 33 2PX 0.00013 0.00024 0.00093 0.00014 0.00000 34 2PY 0.00038 -0.00021 0.00000 0.00000 0.00006 35 2PZ -0.00003 -0.00006 -0.00040 -0.00001 0.00000 36 3S -0.00132 -0.00243 -0.01346 0.00269 0.00000 37 3PX -0.00039 -0.00072 -0.00021 0.00125 0.00000 38 3PY -0.00104 0.00057 0.00000 0.00000 0.00003 39 3PZ 0.00005 0.00010 0.00041 -0.00115 0.00000 40 4XX 0.00007 0.00013 -0.00874 0.00018 0.00000 41 4YY 0.00018 0.00033 -0.00875 0.00004 0.00000 42 4ZZ 0.00001 0.00003 -0.00880 -0.00009 0.00000 43 4XY 0.00017 -0.00009 0.00000 0.00000 -0.00004 44 4XZ -0.00003 -0.00005 -0.00006 -0.00017 0.00000 45 4YZ -0.00005 0.00003 0.00000 0.00000 0.00006 46 4 H 1S 0.00007 0.00009 0.00006 -0.00027 0.00008 47 2S -0.00002 0.00010 0.00031 0.00163 -0.00088 48 5 H 1S 0.00006 0.00011 -0.00010 -0.00021 0.00000 49 2S -0.00001 -0.00001 0.00276 -0.00014 0.00000 50 6 H 1S 0.00004 0.00011 0.00006 -0.00027 -0.00008 51 2S 0.00009 0.00003 0.00031 0.00163 0.00089 52 7 O 1S -0.28076 0.95218 -0.00006 -0.00003 -0.00013 53 2S -0.00721 0.02472 0.00005 0.00011 -0.00031 54 2PX -0.00005 0.00012 0.00010 -0.00010 -0.00007 55 2PY -0.00027 0.00083 0.00000 0.00004 -0.00003 56 2PZ 0.00009 -0.00030 -0.00005 0.00003 0.00003 57 3S -0.00397 0.01254 0.00094 -0.00008 0.00324 58 3PX -0.00015 0.00027 -0.00058 0.00043 0.00052 59 3PY -0.00002 0.00039 -0.00045 -0.00072 0.00023 60 3PZ 0.00014 -0.00017 0.00039 0.00015 -0.00001 61 4XX 0.00233 -0.00788 -0.00014 -0.00015 -0.00034 62 4YY 0.00231 -0.00796 -0.00049 -0.00001 -0.00036 63 4ZZ 0.00237 -0.00785 0.00005 -0.00005 -0.00033 64 4XY -0.00001 0.00003 0.00025 -0.00004 -0.00016 65 4XZ 0.00000 0.00003 0.00017 0.00030 0.00037 66 4YZ 0.00000 0.00001 -0.00004 0.00014 0.00014 67 8 O 1S 0.95217 0.28078 -0.00006 -0.00003 0.00013 68 2S 0.02468 0.00736 0.00005 0.00011 0.00031 69 2PX 0.00012 0.00002 0.00010 -0.00010 0.00007 70 2PY -0.00085 -0.00022 0.00000 -0.00004 -0.00003 71 2PZ -0.00030 -0.00009 -0.00005 0.00003 -0.00003 72 3S 0.01269 0.00347 0.00094 -0.00008 -0.00324 73 3PX 0.00031 0.00003 -0.00058 0.00043 -0.00052 74 3PY -0.00034 -0.00019 0.00045 0.00072 0.00023 75 3PZ -0.00022 0.00002 0.00039 0.00015 0.00001 76 4XX -0.00789 -0.00232 -0.00014 -0.00015 0.00034 77 4YY -0.00794 -0.00238 -0.00049 -0.00001 0.00036 78 4ZZ -0.00788 -0.00227 0.00005 -0.00005 0.00033 79 4XY -0.00003 0.00000 -0.00025 0.00004 -0.00016 80 4XZ 0.00002 0.00002 0.00017 0.00030 -0.00037 81 4YZ -0.00001 -0.00001 0.00004 -0.00014 0.00014 82 9 H 1S 0.00008 0.00015 -0.00017 -0.00001 0.00000 83 2S 0.00007 0.00012 0.00248 0.00023 0.00000 84 10 C 1S -0.00002 0.00002 -0.00001 -0.00016 -0.00014 85 2S -0.00006 0.00005 -0.00003 -0.00021 -0.00032 86 2PX 0.00003 -0.00006 0.00004 0.00009 0.00005 87 2PY 0.00001 -0.00001 -0.00001 -0.00005 0.00002 88 2PZ 0.00000 -0.00003 -0.00004 0.00014 0.00014 89 3S 0.00080 -0.00054 0.00056 0.00021 0.00042 90 3PX -0.00007 0.00007 -0.00004 -0.00015 -0.00041 91 3PY 0.00024 -0.00016 -0.00012 0.00018 0.00110 92 3PZ -0.00024 0.00023 -0.00013 -0.00010 0.00054 93 4XX -0.00005 0.00008 -0.00003 -0.00015 -0.00015 94 4YY -0.00002 0.00005 -0.00001 -0.00013 -0.00013 95 4ZZ -0.00002 0.00003 0.00000 -0.00014 -0.00013 96 4XY -0.00002 0.00000 0.00001 -0.00004 -0.00008 97 4XZ 0.00000 0.00002 -0.00002 0.00003 0.00002 98 4YZ -0.00001 0.00001 0.00000 0.00004 -0.00001 99 11 C 1S 0.00003 0.00000 -0.00001 -0.00016 0.00014 100 2S 0.00008 -0.00003 -0.00003 -0.00021 0.00032 101 2PX -0.00007 -0.00001 0.00004 0.00009 -0.00005 102 2PY 0.00001 0.00000 0.00001 0.00005 0.00003 103 2PZ -0.00002 -0.00001 -0.00004 0.00014 -0.00014 104 3S -0.00089 0.00038 0.00056 0.00021 -0.00042 105 3PX 0.00010 -0.00002 -0.00004 -0.00015 0.00041 106 3PY 0.00027 -0.00011 0.00012 -0.00018 0.00110 107 3PZ 0.00032 -0.00007 -0.00013 -0.00010 -0.00054 108 4XX 0.00009 0.00000 -0.00003 -0.00015 0.00015 109 4YY 0.00005 0.00001 -0.00001 -0.00013 0.00013 110 4ZZ 0.00004 0.00000 0.00000 -0.00014 0.00013 111 4XY -0.00001 0.00001 -0.00001 0.00004 -0.00008 112 4XZ 0.00002 0.00001 -0.00002 0.00003 -0.00002 113 4YZ -0.00001 0.00000 0.00000 -0.00004 -0.00001 114 12 C 1S -0.00002 -0.00001 0.00003 -0.00009 0.00025 115 2S -0.00013 -0.00003 0.00008 -0.00040 0.00093 116 2PX -0.00004 -0.00002 -0.00004 0.00006 -0.00005 117 2PY 0.00000 0.00001 -0.00004 0.00007 -0.00013 118 2PZ 0.00003 0.00001 0.00002 -0.00002 0.00005 119 3S 0.00104 0.00007 -0.00054 0.00143 -0.00417 120 3PX 0.00010 0.00011 0.00018 -0.00077 0.00116 121 3PY -0.00042 0.00000 0.00038 -0.00028 0.00133 122 3PZ -0.00027 -0.00018 -0.00029 -0.00005 -0.00027 123 4XX 0.00003 0.00000 0.00004 -0.00002 0.00012 124 4YY -0.00001 -0.00001 0.00003 -0.00018 0.00028 125 4ZZ 0.00000 0.00000 0.00002 -0.00010 0.00022 126 4XY -0.00001 -0.00001 -0.00002 0.00008 -0.00014 127 4XZ -0.00001 0.00000 0.00002 0.00008 -0.00009 128 4YZ 0.00002 0.00001 0.00002 0.00000 -0.00001 129 13 C 1S 0.00003 0.00000 -0.00002 -0.00007 0.00005 130 2S 0.00013 0.00001 -0.00005 -0.00009 0.00007 131 2PX -0.00001 0.00001 0.00004 0.00013 -0.00014 132 2PY -0.00001 -0.00002 0.00004 0.00003 0.00001 133 2PZ -0.00002 -0.00001 0.00000 0.00005 0.00002 134 3S -0.00096 -0.00003 0.00003 0.00021 0.00052 135 3PX 0.00047 -0.00003 -0.00022 -0.00031 0.00031 136 3PY 0.00010 -0.00014 -0.00017 0.00004 -0.00019 137 3PZ -0.00017 -0.00004 0.00006 -0.00029 0.00052 138 4XX 0.00001 -0.00001 -0.00002 -0.00005 0.00006 139 4YY 0.00002 0.00001 -0.00003 -0.00005 0.00004 140 4ZZ 0.00002 0.00000 -0.00002 -0.00003 0.00003 141 4XY 0.00000 0.00001 0.00000 -0.00003 -0.00001 142 4XZ 0.00003 0.00001 -0.00002 0.00002 -0.00001 143 4YZ 0.00000 0.00000 -0.00001 0.00002 -0.00005 144 14 C 1S -0.00001 0.00002 -0.00002 -0.00007 -0.00005 145 2S -0.00006 0.00012 -0.00005 -0.00009 -0.00007 146 2PX 0.00002 0.00000 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0.001625 0.002493 -0.000063 8 O -0.046019 8.198848 -0.034077 0.002496 0.001625 -0.020437 9 H -0.034078 -0.034077 0.603057 -0.000027 -0.000027 0.000223 10 C 0.001625 0.002496 -0.000027 4.863763 0.513835 -0.040451 11 C 0.002493 0.001625 -0.000027 0.513835 4.863709 0.567578 12 C -0.000063 -0.020437 0.000223 -0.040451 0.567578 4.996724 13 C 0.000172 0.000366 -0.000003 -0.030120 -0.024797 0.371246 14 C 0.000367 0.000172 -0.000003 -0.024796 -0.030115 -0.035094 15 C -0.020445 -0.000063 0.000223 0.567551 -0.040453 -0.023077 16 H 0.000455 -0.000013 0.000088 0.366955 -0.050069 0.005862 17 H -0.000013 0.000454 0.000087 -0.050071 0.366953 -0.049076 18 H -0.000014 0.000694 0.000003 0.007059 -0.038390 0.361728 19 H -0.000004 0.000142 -0.000001 0.000899 0.003489 -0.037713 20 H 0.000142 -0.000004 -0.000001 0.003490 0.000899 0.001630 21 H 0.000695 -0.000014 0.000003 -0.038391 0.007059 0.000197 22 H -0.000024 -0.000001 0.000000 -0.005809 0.001828 0.002204 23 H -0.000001 -0.000024 0.000000 0.001826 -0.005803 -0.034288 13 14 15 16 17 18 1 C -0.008675 -0.016335 0.108679 0.000046 0.000247 0.000944 2 C -0.016325 -0.008677 -0.005096 0.000247 0.000047 -0.008924 3 C 0.000003 0.000003 0.001062 0.000109 0.000109 -0.000074 4 H -0.002068 0.000178 0.001566 0.000012 -0.000105 0.000007 5 H 0.000003 0.000003 -0.000104 0.000002 0.000002 0.000000 6 H 0.000177 -0.002064 -0.025388 -0.000105 0.000012 -0.000045 7 O 0.000172 0.000367 -0.020445 0.000455 -0.000013 -0.000014 8 O 0.000366 0.000172 -0.000063 -0.000013 0.000454 0.000694 9 H -0.000003 -0.000003 0.000223 0.000088 0.000087 0.000003 10 C -0.030120 -0.024796 0.567551 0.366955 -0.050071 0.007059 11 C -0.024797 -0.030115 -0.040453 -0.050069 0.366953 -0.038390 12 C 0.371246 -0.035094 -0.023077 0.005862 -0.049076 0.361728 13 C 5.075082 0.329146 -0.035088 -0.000116 0.005622 -0.053193 14 C 0.329146 5.075085 0.371232 0.005622 -0.000116 0.005215 15 C -0.035088 0.371232 4.996765 -0.049076 0.005863 0.000197 16 H -0.000116 0.005622 -0.049076 0.612030 -0.007056 -0.000146 17 H 0.005622 -0.000116 0.005863 -0.007056 0.612034 -0.007911 18 H -0.053193 0.005215 0.000197 -0.000146 -0.007911 0.610156 19 H 0.356907 -0.028743 0.001628 0.000016 -0.000185 -0.001210 20 H -0.028745 0.356914 -0.037704 -0.000185 0.000016 -0.000165 21 H 0.005215 -0.053190 0.361728 -0.007911 -0.000146 -0.000003 22 H -0.035155 0.368644 -0.034292 -0.000064 -0.000002 -0.000109 23 H 0.368642 -0.035154 0.002207 -0.000002 -0.000064 -0.000543 19 20 21 22 23 1 C 0.000464 -0.005285 -0.008927 0.002106 0.000388 2 C -0.005291 0.000463 0.000945 0.000388 0.002106 3 C -0.000011 -0.000011 -0.000074 0.000000 0.000000 4 H 0.007916 -0.000510 -0.000045 0.000014 -0.000275 5 H 0.000001 0.000001 0.000000 0.000000 0.000000 6 H -0.000511 0.007909 0.000006 -0.000275 0.000014 7 O -0.000004 0.000142 0.000695 -0.000024 -0.000001 8 O 0.000142 -0.000004 -0.000014 -0.000001 -0.000024 9 H -0.000001 -0.000001 0.000003 0.000000 0.000000 10 C 0.000899 0.003490 -0.038391 -0.005809 0.001826 11 C 0.003489 0.000899 0.007059 0.001828 -0.005803 12 C -0.037713 0.001630 0.000197 0.002204 -0.034288 13 C 0.356907 -0.028745 0.005215 -0.035155 0.368642 14 C -0.028743 0.356914 -0.053190 0.368644 -0.035154 15 C 0.001628 -0.037704 0.361728 -0.034292 0.002207 16 H 0.000016 -0.000185 -0.007911 -0.000064 -0.000002 17 H -0.000185 0.000016 -0.000146 -0.000002 -0.000064 18 H -0.001210 -0.000165 -0.000003 -0.000109 -0.000543 19 H 0.625257 -0.011487 -0.000165 0.004712 -0.043452 20 H -0.011487 0.625234 -0.001213 -0.043447 0.004710 21 H -0.000165 -0.001213 0.610153 -0.000541 -0.000109 22 H 0.004712 -0.043447 -0.000541 0.601469 -0.010679 23 H -0.043452 0.004710 -0.000109 -0.010679 0.601474 Mulliken charges: 1 1 C 0.078403 2 C 0.078413 3 C 0.207922 4 H 0.160070 5 H 0.126010 6 H 0.160066 7 O -0.478346 8 O -0.478326 9 H 0.152582 10 C -0.101594 11 C -0.101588 12 C -0.147904 13 C -0.278298 14 C -0.278293 15 C -0.147913 16 H 0.123300 17 H 0.123299 18 H 0.124723 19 H 0.127343 20 H 0.127348 21 H 0.124728 22 H 0.149031 23 H 0.149025 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.238470 2 C 0.238484 3 C 0.486513 7 O -0.478346 8 O -0.478326 10 C 0.021706 11 C 0.021711 12 C -0.023181 13 C -0.001930 14 C -0.001914 15 C -0.023186 APT charges: 1 1 C 0.311521 2 C 0.311560 3 C 0.812950 4 H 0.010276 5 H -0.128400 6 H 0.010280 7 O -0.647117 8 O -0.647162 9 H -0.052734 10 C -0.068095 11 C -0.068010 12 C 0.096339 13 C 0.094288 14 C 0.094280 15 C 0.096391 16 H 0.007989 17 H 0.007986 18 H -0.023349 19 H -0.045914 20 H -0.045909 21 H -0.023342 22 H -0.051916 23 H -0.051913 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.321800 2 C 0.321836 3 C 0.631816 7 O -0.647117 8 O -0.647162 10 C -0.060106 11 C -0.060024 12 C 0.072990 13 C -0.003539 14 C -0.003544 15 C 0.073049 Electronic spatial extent (au): = 1485.1771 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1277 Y= 0.0001 Z= -1.0841 Tot= 1.0916 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5572 YY= -66.3030 ZZ= -62.1438 XY= -0.0001 XZ= -2.8238 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4442 YY= -2.3016 ZZ= 1.8575 XY= -0.0001 XZ= -2.8238 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.7717 YYY= 0.0009 ZZZ= -0.9020 XYY= 4.0793 XXY= 0.0007 XXZ= 0.4493 XZZ= -11.0203 YZZ= 0.0002 YYZ= -2.8064 XYZ= 0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.9106 YYYY= -453.5180 ZZZZ= -374.8187 XXXY= -0.0009 XXXZ= -18.8620 YYYX= 0.0011 YYYZ= 0.0004 ZZZX= -10.3954 ZZZY= 0.0025 XXYY= -281.2248 XXZZ= -255.2290 YYZZ= -134.5005 XXYZ= -0.0017 YYXZ= -1.1859 ZZXY= 0.0000 N-N= 6.491446496426D+02 E-N=-2.463397061403D+03 KE= 4.958692819617D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168151 29.026250 2 O -19.168142 29.026369 3 O -10.286019 15.888299 4 O -10.237378 15.880866 5 O -10.236770 15.892190 6 O -10.185785 15.881676 7 O -10.185615 15.887770 8 O -10.184999 15.891301 9 O -10.184984 15.885115 10 O -10.169179 15.876564 11 O -10.168689 15.886139 12 O -1.102112 2.290464 13 O -1.006405 2.783781 14 O -0.830584 1.393774 15 O -0.761097 1.732924 16 O -0.735993 1.473515 17 O -0.729960 1.511907 18 O -0.641461 1.871426 19 O -0.607848 1.696195 20 O -0.606734 1.505688 21 O -0.585296 1.405904 22 O -0.528809 1.344198 23 O -0.500670 1.235679 24 O -0.494694 0.988516 25 O -0.470844 1.372461 26 O -0.453094 1.129676 27 O -0.451443 1.558057 28 O -0.439883 1.455850 29 O -0.408474 1.373780 30 O -0.397519 1.222883 31 O -0.388483 1.335127 32 O -0.379529 1.738173 33 O -0.362684 1.577563 34 O -0.351212 2.029983 35 O -0.345825 1.372119 36 O -0.328494 2.080080 37 O -0.322521 1.474850 38 O -0.317249 1.376130 39 O -0.274650 1.485720 40 O -0.196484 1.364435 41 O -0.190519 1.731245 42 V -0.004621 1.485923 43 V 0.015430 1.609510 44 V 0.081001 0.915250 45 V 0.109307 1.687696 46 V 0.112675 1.183782 47 V 0.119655 0.934095 48 V 0.130576 1.027771 49 V 0.133832 1.168476 50 V 0.145669 1.769736 51 V 0.154505 1.476311 52 V 0.169648 1.340537 53 V 0.171649 1.166116 54 V 0.175193 1.480538 55 V 0.180018 1.673910 56 V 0.197235 1.280021 57 V 0.202998 1.210223 58 V 0.212513 2.247433 59 V 0.242896 1.377350 60 V 0.243185 1.426388 61 V 0.247893 1.298391 62 V 0.305768 1.659869 63 V 0.317430 1.461580 64 V 0.328668 1.784475 65 V 0.375845 2.420490 66 V 0.435524 1.974850 67 V 0.470782 1.836079 68 V 0.482678 1.849498 69 V 0.487322 1.723706 70 V 0.505737 1.943683 71 V 0.530410 2.088665 72 V 0.534104 2.109176 73 V 0.546824 2.682787 74 V 0.570172 2.010574 75 V 0.573647 2.105212 76 V 0.582494 1.892995 77 V 0.582918 2.333039 78 V 0.605968 2.037506 79 V 0.626451 1.941504 80 V 0.646686 2.544738 81 V 0.651716 2.585735 82 V 0.680281 2.396448 83 V 0.691771 2.207413 84 V 0.725480 2.419988 85 V 0.738150 2.502921 86 V 0.747085 2.102214 87 V 0.763055 2.595439 88 V 0.804860 2.689977 89 V 0.813015 2.493234 90 V 0.824742 2.636319 91 V 0.835675 2.550313 92 V 0.847820 2.543924 93 V 0.849115 2.717491 94 V 0.859124 2.467524 95 V 0.866605 2.758915 96 V 0.882308 2.477191 97 V 0.888053 2.763381 98 V 0.891083 2.716582 99 V 0.897252 2.421005 100 V 0.904021 2.640350 101 V 0.919495 2.645912 102 V 0.950558 2.581723 103 V 0.962273 2.723161 104 V 0.973371 2.502559 105 V 0.985602 2.702119 106 V 1.011344 2.626664 107 V 1.053429 2.444093 108 V 1.076129 2.863391 109 V 1.120412 2.670333 110 V 1.129677 2.448699 111 V 1.140314 2.491349 112 V 1.148113 2.912395 113 V 1.199605 2.731510 114 V 1.202988 2.410072 115 V 1.251522 2.443007 116 V 1.289956 2.614784 117 V 1.314314 3.088085 118 V 1.329326 2.513734 119 V 1.399912 2.550931 120 V 1.415032 2.593772 121 V 1.441393 2.613830 122 V 1.462969 2.614741 123 V 1.486723 2.665721 124 V 1.533134 2.751261 125 V 1.563886 2.815477 126 V 1.584154 2.784701 127 V 1.628991 2.826460 128 V 1.644034 2.794683 129 V 1.679832 2.875041 130 V 1.732438 2.883916 131 V 1.746848 2.873358 132 V 1.759797 3.108723 133 V 1.792170 3.008147 134 V 1.857994 3.081152 135 V 1.870884 3.167641 136 V 1.893824 3.375188 137 V 1.898632 3.265990 138 V 1.944166 3.272827 139 V 1.961288 3.454033 140 V 1.963137 3.440016 141 V 1.988870 3.731213 142 V 2.013181 3.677526 143 V 2.015463 3.676428 144 V 2.023234 3.500483 145 V 2.059273 3.569048 146 V 2.077818 3.498430 147 V 2.098793 3.469676 148 V 2.113558 3.535474 149 V 2.181211 3.674495 150 V 2.183699 3.631505 151 V 2.237850 3.551354 152 V 2.261895 3.625837 153 V 2.278248 3.581008 154 V 2.279627 3.533978 155 V 2.316282 3.724493 156 V 2.318615 3.591502 157 V 2.372398 3.754115 158 V 2.414592 3.847203 159 V 2.448607 3.809419 160 V 2.459891 3.794903 161 V 2.464060 3.874382 162 V 2.482324 3.840149 163 V 2.510888 4.035261 164 V 2.550396 3.953445 165 V 2.590769 4.382822 166 V 2.633652 4.414815 167 V 2.648745 4.252934 168 V 2.674129 4.230534 169 V 2.691907 4.389542 170 V 2.701517 4.314802 171 V 2.754768 4.306868 172 V 2.767572 4.287560 173 V 2.803451 4.638554 174 V 2.888688 4.501864 175 V 2.896762 4.660103 176 V 2.943393 4.756898 177 V 3.132753 4.935461 178 V 3.137582 4.878458 179 V 4.011859 10.923820 180 V 4.124325 10.774145 181 V 4.127729 10.127360 182 V 4.223114 10.317891 183 V 4.288368 10.231846 184 V 4.360762 10.435629 185 V 4.379902 10.329689 186 V 4.448622 10.394589 187 V 4.509002 10.502715 188 V 4.603253 10.567467 189 V 4.870951 11.529649 Total kinetic energy from orbitals= 4.958692819617D+02 Exact polarizability: 113.356 0.001 96.187 1.771 -0.001 95.221 Approx polarizability: 162.476 0.001 176.000 16.891 -0.003 166.125 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 --- -520.9107 -6.3961 -4.6851 -4.5876 -0.0008 -0.0005 Low frequencies --- 0.0007 65.8843 111.1602 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 12.1839905 6.7634213 5.4510706 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 -- -520.9106 65.8738 111.1595 Red. masses -- 7.0572 3.4202 2.2875 Frc consts -- 1.1283 0.0087 0.0167 IR Inten -- 0.5112 0.3412 1.2862 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 -0.10 0.23 -0.03 -0.08 0.07 0.00 0.00 -0.06 2 6 0.28 0.10 0.23 0.03 -0.08 -0.07 0.00 0.00 -0.06 3 6 0.02 0.00 -0.02 0.00 0.11 0.00 0.13 0.00 0.24 4 1 -0.21 -0.16 -0.19 0.08 -0.19 -0.14 0.00 0.00 -0.06 5 1 0.01 0.00 0.01 0.00 0.03 0.00 -0.13 0.00 0.62 6 1 -0.21 0.16 -0.19 -0.08 -0.19 0.14 0.00 0.00 -0.06 7 8 0.01 0.00 -0.02 -0.01 0.06 0.17 0.00 -0.01 -0.08 8 8 0.01 0.00 -0.02 0.01 0.06 -0.17 0.00 0.01 -0.08 9 1 0.03 0.00 -0.01 0.00 0.26 0.00 0.55 0.00 0.35 10 6 -0.01 0.06 0.03 0.08 -0.09 -0.01 -0.07 0.00 -0.02 11 6 -0.01 -0.06 0.03 -0.08 -0.09 0.01 -0.07 0.00 -0.02 12 6 -0.28 -0.09 -0.21 -0.12 -0.04 0.03 -0.03 0.00 -0.01 13 6 0.00 0.00 -0.01 0.02 0.07 0.11 0.02 0.00 0.04 14 6 0.00 0.00 -0.01 -0.02 0.07 -0.11 0.02 0.00 0.04 15 6 -0.28 0.09 -0.21 0.12 -0.04 -0.03 -0.03 0.00 -0.01 16 1 0.20 0.00 0.10 0.16 -0.15 -0.02 -0.11 0.00 -0.04 17 1 0.20 0.00 0.10 -0.16 -0.15 0.02 -0.11 0.00 -0.04 18 1 -0.13 -0.06 -0.10 -0.21 -0.05 0.05 -0.03 0.00 -0.02 19 1 0.11 -0.01 -0.03 0.20 0.21 0.13 0.06 0.00 0.03 20 1 0.11 0.01 -0.03 -0.20 0.21 -0.13 0.06 0.00 0.03 21 1 -0.13 0.06 -0.10 0.21 -0.05 -0.05 -0.03 0.00 -0.02 22 1 -0.06 -0.02 0.15 0.01 0.01 -0.33 0.01 0.00 0.08 23 1 -0.06 0.02 0.15 -0.01 0.01 0.33 0.01 0.00 0.08 4 5 6 A A A Frequencies -- 131.8459 162.6190 167.6524 Red. masses -- 4.4023 2.6033 4.6566 Frc consts -- 0.0451 0.0406 0.0771 IR Inten -- 0.0283 0.0366 1.0854 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.05 -0.07 0.04 0.04 0.03 -0.03 0.00 -0.05 2 6 0.07 0.05 0.07 -0.04 0.04 -0.03 -0.03 0.00 -0.05 3 6 0.00 0.08 0.00 0.00 0.01 0.00 0.06 0.00 -0.01 4 1 0.00 0.04 0.03 0.01 0.04 -0.01 -0.13 0.02 -0.07 5 1 0.00 0.17 0.00 0.00 -0.11 0.00 0.23 0.00 -0.26 6 1 0.00 0.04 -0.03 -0.01 0.04 0.01 -0.13 -0.02 -0.07 7 8 -0.06 0.05 -0.10 0.09 0.05 0.12 0.14 0.02 0.20 8 8 0.06 0.05 0.10 -0.09 0.05 -0.12 0.14 -0.02 0.20 9 1 0.00 0.00 0.00 0.00 0.09 0.00 -0.20 0.00 -0.08 10 6 0.08 -0.04 0.04 -0.03 -0.09 -0.03 -0.22 0.00 -0.13 11 6 -0.08 -0.04 -0.04 0.04 -0.09 0.03 -0.22 0.00 -0.13 12 6 -0.24 -0.10 -0.12 0.03 -0.02 0.06 -0.03 0.00 -0.08 13 6 -0.14 -0.02 -0.08 -0.11 0.01 -0.09 0.08 0.00 0.03 14 6 0.14 -0.02 0.08 0.11 0.01 0.09 0.08 0.00 0.03 15 6 0.24 -0.10 0.12 -0.03 -0.02 -0.06 -0.03 0.00 -0.08 16 1 0.13 -0.04 0.07 -0.09 -0.10 -0.07 -0.37 0.00 -0.21 17 1 -0.13 -0.04 -0.07 0.09 -0.10 0.07 -0.37 0.00 -0.21 18 1 -0.32 -0.11 -0.16 0.05 -0.02 0.13 -0.03 0.00 -0.10 19 1 -0.22 -0.16 -0.11 -0.40 -0.13 -0.09 0.18 0.00 0.01 20 1 0.22 -0.16 0.11 0.40 -0.13 0.09 0.18 0.00 0.01 21 1 0.32 -0.11 0.16 -0.05 -0.02 -0.13 -0.03 0.00 -0.10 22 1 0.20 0.18 0.12 0.09 0.18 0.39 0.05 0.00 0.14 23 1 -0.20 0.18 -0.12 -0.10 0.18 -0.39 0.05 0.00 0.14 7 8 9 A A A Frequencies -- 232.5564 264.5670 391.1461 Red. masses -- 4.1723 4.1078 3.2720 Frc consts -- 0.1329 0.1694 0.2949 IR Inten -- 0.0750 0.7801 3.5609 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.18 -0.03 0.08 0.01 -0.07 -0.11 0.00 -0.17 2 6 -0.08 0.18 0.03 0.08 -0.01 -0.07 -0.11 0.00 -0.17 3 6 0.00 -0.10 0.00 0.15 0.00 -0.03 0.03 0.00 -0.01 4 1 -0.15 0.25 0.05 0.13 0.03 -0.02 -0.16 0.03 -0.17 5 1 0.00 -0.27 0.00 0.18 0.00 -0.08 0.08 0.00 -0.07 6 1 0.15 0.25 -0.05 0.13 -0.03 -0.02 -0.16 -0.03 -0.17 7 8 0.20 0.05 0.04 0.16 0.00 0.00 0.05 0.01 0.04 8 8 -0.20 0.05 -0.04 0.16 0.00 0.00 0.05 -0.01 0.04 9 1 0.00 -0.13 0.00 0.10 0.00 -0.05 -0.02 0.00 -0.03 10 6 0.05 0.01 0.03 -0.05 -0.01 0.08 0.16 -0.01 0.05 11 6 -0.05 0.01 -0.03 -0.05 0.01 0.08 0.16 0.01 0.05 12 6 -0.07 -0.06 -0.07 -0.05 0.01 0.09 -0.14 -0.01 -0.04 13 6 0.05 -0.12 0.06 -0.24 0.00 -0.07 -0.01 0.01 0.10 14 6 -0.05 -0.12 -0.06 -0.24 0.00 -0.07 -0.01 -0.01 0.10 15 6 0.07 -0.06 0.07 -0.05 -0.01 0.09 -0.14 0.01 -0.04 16 1 0.08 0.02 0.06 -0.01 -0.01 0.10 0.33 0.02 0.16 17 1 -0.08 0.02 -0.06 -0.01 0.01 0.10 0.33 -0.02 0.16 18 1 -0.01 -0.05 -0.13 -0.06 0.01 0.11 -0.25 -0.03 -0.08 19 1 0.28 -0.05 0.04 -0.43 0.00 -0.03 0.19 0.01 0.06 20 1 -0.28 -0.05 -0.04 -0.43 0.00 -0.03 0.19 -0.01 0.06 21 1 0.01 -0.05 0.13 -0.06 -0.01 0.11 -0.25 0.03 -0.08 22 1 -0.02 -0.21 -0.29 -0.18 0.01 -0.29 -0.05 0.02 0.30 23 1 0.02 -0.21 0.29 -0.18 -0.01 -0.29 -0.05 -0.02 0.30 10 11 12 A A A Frequencies -- 527.5292 549.2855 582.5795 Red. masses -- 3.2824 5.4810 3.8360 Frc consts -- 0.5382 0.9743 0.7671 IR Inten -- 3.0244 0.0083 1.1328 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.01 0.10 0.01 -0.02 0.02 0.20 0.01 0.22 2 6 -0.12 0.01 -0.10 -0.01 -0.02 -0.02 -0.20 0.01 -0.22 3 6 0.00 0.02 0.00 0.00 0.03 0.00 0.00 0.05 0.00 4 1 -0.05 0.05 -0.03 -0.01 -0.04 -0.03 -0.36 -0.05 -0.34 5 1 0.00 0.08 0.00 0.00 0.03 0.00 0.00 0.06 0.00 6 1 0.05 0.05 0.03 0.01 -0.04 0.03 0.36 -0.05 0.34 7 8 -0.03 0.01 -0.05 -0.02 -0.01 -0.01 -0.04 0.01 -0.09 8 8 0.03 0.01 0.05 0.02 -0.01 0.01 0.04 0.01 0.09 9 1 0.00 0.01 0.00 0.00 0.03 0.00 0.00 0.02 0.00 10 6 0.23 -0.03 0.08 0.07 0.18 -0.20 -0.12 -0.03 -0.02 11 6 -0.23 -0.03 -0.08 -0.07 0.18 0.20 0.12 -0.03 0.02 12 6 0.09 0.02 0.05 -0.08 0.06 0.16 -0.07 -0.03 -0.04 13 6 0.01 -0.02 -0.01 -0.16 -0.21 0.14 -0.03 0.01 0.00 14 6 -0.01 -0.02 0.01 0.16 -0.21 -0.14 0.03 0.01 0.00 15 6 -0.09 0.02 -0.05 0.08 0.06 -0.16 0.07 -0.03 0.04 16 1 0.52 -0.08 0.21 0.04 0.02 -0.31 -0.28 0.00 -0.09 17 1 -0.52 -0.08 -0.21 -0.04 0.02 0.31 0.28 0.00 0.09 18 1 -0.04 0.00 -0.02 0.09 0.07 -0.09 -0.04 -0.03 0.02 19 1 -0.13 -0.05 0.01 -0.25 -0.16 0.18 0.10 0.03 -0.01 20 1 0.13 -0.05 -0.01 0.25 -0.16 -0.18 -0.10 0.03 0.01 21 1 0.04 0.00 0.02 -0.09 0.07 0.09 0.04 -0.03 -0.02 22 1 -0.07 -0.03 0.20 0.17 -0.13 -0.06 0.06 0.02 -0.16 23 1 0.07 -0.03 -0.20 -0.17 -0.13 0.06 -0.06 0.02 0.16 13 14 15 A A A Frequencies -- 597.3784 700.9909 744.6169 Red. masses -- 5.4915 1.1696 6.5788 Frc consts -- 1.1546 0.3386 2.1491 IR Inten -- 2.4051 19.8473 1.5317 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.02 0.08 -0.01 0.02 0.02 0.11 0.03 -0.07 2 6 0.06 -0.02 0.08 -0.01 -0.02 0.02 0.11 -0.03 -0.07 3 6 0.01 0.00 0.00 0.02 0.00 0.00 -0.20 0.00 0.07 4 1 0.20 -0.01 0.15 0.25 0.06 0.20 -0.01 0.27 0.12 5 1 0.00 0.00 0.01 0.03 0.00 -0.02 -0.38 0.00 0.27 6 1 0.20 0.01 0.15 0.25 -0.06 0.20 -0.01 -0.27 0.12 7 8 0.00 -0.01 -0.01 0.00 -0.03 0.00 0.01 0.39 0.01 8 8 0.00 0.01 -0.01 0.00 0.03 0.00 0.01 -0.39 0.01 9 1 0.02 0.00 0.00 0.01 0.00 -0.01 -0.08 0.00 0.12 10 6 0.08 -0.03 -0.22 0.05 -0.01 0.01 0.03 0.00 0.01 11 6 0.08 0.03 -0.22 0.05 0.01 0.01 0.03 0.00 0.01 12 6 -0.02 0.32 -0.01 -0.01 -0.04 -0.01 0.00 0.01 0.00 13 6 -0.13 0.05 0.14 0.00 0.01 0.00 0.00 0.01 0.01 14 6 -0.13 -0.05 0.14 0.00 -0.01 0.00 0.00 -0.01 0.01 15 6 -0.02 -0.32 -0.01 -0.01 0.04 -0.01 0.00 -0.01 0.00 16 1 0.04 0.22 -0.08 -0.37 0.04 -0.18 -0.20 0.05 -0.09 17 1 0.04 -0.22 -0.08 -0.37 -0.04 -0.18 -0.20 -0.05 -0.09 18 1 -0.08 0.31 0.01 -0.40 -0.10 -0.21 -0.17 -0.02 -0.07 19 1 0.08 -0.04 0.05 0.00 0.02 0.00 -0.06 -0.02 0.01 20 1 0.08 0.04 0.05 0.00 -0.02 0.00 -0.06 0.02 0.01 21 1 -0.08 -0.31 0.01 -0.40 0.10 -0.21 -0.17 0.02 -0.07 22 1 -0.09 0.10 0.21 0.00 0.00 0.00 0.01 -0.03 -0.06 23 1 -0.09 -0.10 0.21 0.00 0.00 0.00 0.01 0.03 -0.06 16 17 18 A A A Frequencies -- 781.1965 817.5825 818.3761 Red. masses -- 1.1467 1.6031 1.5534 Frc consts -- 0.4123 0.6314 0.6130 IR Inten -- 15.4356 0.9505 26.6110 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.00 0.02 -0.04 -0.01 -0.12 0.07 0.03 2 6 -0.01 -0.02 0.00 -0.02 -0.04 0.01 0.12 0.07 -0.03 3 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 4 1 0.38 0.18 0.33 0.01 -0.02 0.04 -0.40 -0.20 -0.48 5 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.11 0.00 6 1 0.38 -0.18 0.33 -0.01 -0.02 -0.04 0.40 -0.20 0.48 7 8 0.00 0.01 0.00 0.03 0.04 -0.02 0.01 -0.03 -0.01 8 8 0.00 -0.01 0.00 -0.03 0.04 0.02 -0.01 -0.03 0.01 9 1 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 -0.02 0.00 10 6 -0.04 0.00 -0.02 -0.07 0.04 -0.08 0.01 0.00 -0.03 11 6 -0.04 0.00 -0.02 0.07 0.04 0.08 -0.01 0.00 0.03 12 6 -0.01 -0.04 -0.01 0.03 -0.06 0.02 0.01 0.00 0.01 13 6 -0.02 -0.02 -0.03 0.06 0.02 0.00 0.04 0.00 -0.01 14 6 -0.02 0.02 -0.03 -0.06 0.02 0.00 -0.04 0.00 0.01 15 6 -0.01 0.04 -0.01 -0.03 -0.06 -0.02 -0.01 0.00 -0.01 16 1 0.27 -0.08 0.09 0.28 -0.01 0.07 0.13 -0.05 0.00 17 1 0.27 0.08 0.09 -0.28 -0.01 -0.07 -0.13 -0.05 0.00 18 1 0.12 -0.02 0.03 -0.49 -0.14 -0.29 0.02 0.00 0.02 19 1 0.19 0.10 -0.02 -0.10 0.02 0.04 -0.06 -0.02 0.00 20 1 0.19 -0.10 -0.02 0.10 0.02 -0.04 0.06 -0.02 0.00 21 1 0.12 0.02 0.03 0.49 -0.14 0.29 -0.02 0.00 -0.02 22 1 -0.05 0.10 0.20 -0.10 0.01 0.15 -0.07 -0.02 0.11 23 1 -0.05 -0.10 0.20 0.10 0.01 -0.15 0.07 -0.02 -0.11 19 20 21 A A A Frequencies -- 837.5987 849.3902 866.8233 Red. masses -- 1.9909 1.6201 3.8475 Frc consts -- 0.8229 0.6887 1.7033 IR Inten -- 0.6363 1.7943 11.9652 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.20 0.09 2 6 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.01 0.20 -0.09 3 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.11 0.00 4 1 0.10 0.06 0.09 0.17 0.10 0.15 0.31 0.38 0.16 5 1 0.01 0.00 0.00 0.02 0.00 -0.01 0.00 0.03 0.00 6 1 0.10 -0.06 0.09 0.17 -0.10 0.15 -0.31 0.38 -0.16 7 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.13 0.11 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.13 -0.11 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.26 0.00 10 6 0.02 0.01 -0.06 -0.04 -0.01 0.01 -0.04 0.01 -0.03 11 6 0.02 -0.01 -0.06 -0.04 0.01 0.01 0.04 0.01 0.03 12 6 0.01 -0.07 -0.05 -0.06 0.06 0.01 -0.01 -0.03 0.00 13 6 -0.02 -0.12 0.13 0.11 0.08 -0.02 0.01 0.00 0.01 14 6 -0.02 0.12 0.13 0.11 -0.08 -0.02 -0.01 0.00 -0.01 15 6 0.01 0.07 -0.05 -0.06 -0.06 0.01 0.01 -0.03 0.00 16 1 0.09 -0.02 -0.05 0.26 0.01 0.19 0.14 -0.01 0.05 17 1 0.09 0.02 -0.05 0.26 -0.01 0.19 -0.14 -0.01 -0.05 18 1 0.17 -0.06 -0.12 -0.23 0.04 0.00 -0.21 -0.06 -0.11 19 1 -0.34 -0.41 0.08 -0.18 -0.16 -0.06 -0.02 0.00 0.01 20 1 -0.34 0.41 0.08 -0.18 0.16 -0.06 0.02 0.00 -0.01 21 1 0.17 0.06 -0.12 -0.23 -0.04 0.00 0.21 -0.06 0.11 22 1 -0.04 -0.18 -0.22 0.09 -0.31 -0.29 -0.02 0.01 0.04 23 1 -0.04 0.18 -0.22 0.09 0.31 -0.29 0.02 0.01 -0.04 22 23 24 A A A Frequencies -- 925.8627 961.4578 961.7334 Red. masses -- 2.1421 1.2948 1.7614 Frc consts -- 1.0819 0.7052 0.9599 IR Inten -- 0.6571 0.1786 0.7982 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.00 0.00 0.03 0.03 0.00 -0.01 -0.02 2 6 -0.02 -0.01 0.00 0.00 -0.03 0.03 0.00 -0.01 0.02 3 6 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.03 0.00 4 1 0.05 0.03 0.06 -0.09 -0.16 -0.12 -0.03 0.00 0.01 5 1 0.00 0.02 0.00 -0.02 0.00 0.01 0.00 0.02 0.00 6 1 -0.05 0.03 -0.06 -0.09 0.16 -0.12 0.03 -0.01 -0.01 7 8 0.00 0.00 0.00 0.01 0.01 -0.01 0.01 -0.01 0.00 8 8 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.01 -0.01 0.00 9 1 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.03 0.00 10 6 0.02 -0.04 -0.05 -0.06 -0.02 -0.01 -0.12 -0.04 0.03 11 6 -0.02 -0.04 0.05 -0.05 0.02 -0.01 0.12 -0.04 -0.03 12 6 -0.08 0.13 0.03 0.08 0.00 0.01 -0.02 0.10 0.00 13 6 0.10 -0.04 -0.11 -0.02 -0.04 0.01 -0.07 -0.04 0.01 14 6 -0.10 -0.04 0.11 -0.02 0.03 0.01 0.07 -0.04 -0.01 15 6 0.08 0.13 -0.03 0.08 0.00 0.01 0.01 0.10 0.00 16 1 -0.10 -0.23 -0.24 0.32 -0.09 0.14 0.53 -0.12 0.32 17 1 0.10 -0.23 0.24 0.31 0.09 0.13 -0.54 -0.12 -0.32 18 1 -0.26 0.11 0.08 -0.40 -0.08 -0.35 0.05 0.11 0.11 19 1 0.21 -0.25 -0.21 0.01 0.03 0.03 0.09 -0.06 -0.03 20 1 -0.21 -0.25 0.21 0.01 -0.03 0.03 -0.09 -0.06 0.03 21 1 0.26 0.11 -0.08 -0.40 0.08 -0.35 -0.04 0.11 -0.11 22 1 -0.16 -0.21 0.12 0.02 0.15 0.01 0.08 -0.07 -0.11 23 1 0.16 -0.21 -0.12 0.02 -0.15 0.01 -0.08 -0.07 0.11 25 26 27 A A A Frequencies -- 972.1282 1008.1346 1016.8954 Red. masses -- 3.5435 1.7772 5.8220 Frc consts -- 1.9730 1.0642 3.5471 IR Inten -- 62.0283 6.3567 2.3019 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 -0.08 0.02 -0.02 0.02 -0.21 0.04 0.18 2 6 -0.05 0.00 0.08 -0.02 -0.02 -0.02 -0.21 -0.04 0.18 3 6 0.00 0.35 0.00 0.00 -0.03 0.00 0.39 0.00 -0.14 4 1 -0.38 0.25 0.15 0.12 0.01 0.07 -0.22 -0.12 0.13 5 1 0.00 0.23 0.00 0.00 -0.01 0.00 0.42 0.00 -0.20 6 1 0.38 0.25 -0.15 -0.12 0.01 -0.07 -0.22 0.12 0.13 7 8 0.06 -0.17 0.02 -0.01 0.02 0.00 0.00 0.18 -0.07 8 8 -0.06 -0.17 -0.02 0.01 0.02 0.00 0.00 -0.18 -0.07 9 1 0.00 0.50 0.00 0.00 -0.05 0.00 0.32 0.00 -0.16 10 6 0.02 0.02 -0.02 0.00 0.06 -0.10 0.01 -0.04 0.03 11 6 -0.02 0.02 0.02 0.00 0.06 0.10 0.01 0.04 0.03 12 6 0.00 -0.04 -0.01 -0.06 -0.08 -0.02 -0.03 0.02 -0.02 13 6 0.03 0.02 -0.01 0.06 0.03 -0.06 0.02 -0.03 -0.01 14 6 -0.03 0.02 0.01 -0.06 0.03 0.06 0.02 0.03 -0.01 15 6 0.00 -0.04 0.01 0.06 -0.08 0.02 -0.03 -0.02 -0.02 16 1 0.01 0.02 -0.02 0.33 -0.04 0.01 -0.08 -0.05 -0.02 17 1 -0.01 0.02 0.02 -0.33 -0.04 -0.01 -0.08 0.05 -0.02 18 1 0.07 -0.03 0.00 0.51 0.01 0.25 0.12 0.05 -0.04 19 1 -0.02 0.03 0.00 0.04 0.00 -0.07 0.05 -0.09 -0.05 20 1 0.02 0.03 0.00 -0.04 0.00 0.07 0.05 0.09 -0.05 21 1 -0.07 -0.03 0.00 -0.51 0.01 -0.25 0.12 -0.05 -0.04 22 1 -0.02 0.03 0.02 -0.05 0.05 0.05 -0.01 -0.04 0.02 23 1 0.02 0.03 -0.02 0.05 0.05 -0.05 -0.01 0.04 0.02 28 29 30 A A A Frequencies -- 1024.9484 1051.8547 1072.3377 Red. masses -- 2.8538 2.0157 1.8904 Frc consts -- 1.7663 1.3140 1.2807 IR Inten -- 4.6112 5.3941 82.6036 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.03 0.03 -0.01 -0.01 0.06 -0.10 -0.05 2 6 0.02 0.02 -0.03 -0.03 -0.01 0.01 0.06 0.10 -0.05 3 6 -0.03 0.00 0.02 0.00 -0.01 0.00 0.13 0.00 -0.01 4 1 0.05 0.10 0.04 -0.01 0.01 0.03 -0.27 0.52 0.16 5 1 -0.03 0.00 0.01 0.00 0.04 0.00 0.20 0.00 -0.11 6 1 0.05 -0.10 0.04 0.01 0.01 -0.03 -0.27 -0.52 0.16 7 8 -0.01 -0.02 0.01 -0.01 0.00 0.01 -0.09 0.00 0.03 8 8 -0.01 0.02 0.01 0.01 0.00 -0.01 -0.09 0.00 0.03 9 1 -0.04 0.00 0.01 0.00 0.00 0.00 -0.05 0.00 -0.05 10 6 -0.01 -0.12 0.13 -0.04 -0.02 0.05 -0.01 0.03 -0.01 11 6 -0.01 0.12 0.13 0.04 -0.02 -0.05 -0.01 -0.03 -0.01 12 6 -0.04 0.14 -0.04 -0.08 0.04 -0.04 0.04 0.01 0.01 13 6 0.03 -0.15 -0.05 0.10 -0.01 0.14 -0.01 -0.01 0.01 14 6 0.03 0.15 -0.05 -0.10 -0.01 -0.14 -0.01 0.01 0.01 15 6 -0.04 -0.14 -0.04 0.08 0.04 0.04 0.04 -0.01 0.01 16 1 -0.17 -0.11 0.07 -0.06 -0.02 0.04 0.03 0.10 0.05 17 1 -0.17 0.11 0.07 0.06 -0.02 -0.04 0.03 -0.10 0.05 18 1 0.19 0.16 -0.33 0.12 0.07 0.08 -0.13 -0.02 -0.06 19 1 0.18 -0.30 -0.14 -0.40 -0.13 0.19 -0.02 0.05 0.04 20 1 0.18 0.30 -0.14 0.40 -0.13 -0.19 -0.02 -0.05 0.04 21 1 0.19 -0.16 -0.33 -0.12 0.07 -0.08 -0.13 0.02 -0.06 22 1 0.04 0.18 -0.05 -0.21 0.05 0.40 0.05 0.14 -0.04 23 1 0.04 -0.18 -0.05 0.21 0.05 -0.40 0.05 -0.14 -0.04 31 32 33 A A A Frequencies -- 1080.2062 1111.3747 1163.9693 Red. masses -- 3.0192 1.7462 1.5058 Frc consts -- 2.0756 1.2708 1.2020 IR Inten -- 1.4117 4.7883 9.4513 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.00 0.18 -0.02 0.01 0.01 0.02 0.03 -0.01 2 6 0.13 0.00 -0.18 -0.02 -0.01 0.01 0.02 -0.03 -0.01 3 6 0.00 0.14 0.00 -0.01 0.00 0.00 0.04 0.00 0.18 4 1 0.60 0.07 0.07 0.05 -0.08 -0.02 0.07 -0.13 -0.07 5 1 0.00 -0.28 0.00 -0.03 0.00 0.02 0.46 0.00 -0.42 6 1 -0.60 0.07 -0.07 0.05 0.08 -0.02 0.07 0.13 -0.07 7 8 0.12 -0.05 -0.09 0.01 0.00 0.00 -0.03 0.02 -0.04 8 8 -0.12 -0.05 0.09 0.01 0.00 0.00 -0.03 -0.02 -0.04 9 1 0.00 0.00 0.00 0.03 0.00 0.00 -0.71 0.00 0.01 10 6 -0.01 0.00 0.01 0.01 0.10 -0.04 0.00 0.00 0.00 11 6 0.01 0.00 -0.01 0.01 -0.10 -0.04 0.00 0.00 0.00 12 6 -0.01 0.01 0.00 -0.04 0.00 0.06 -0.01 0.00 0.00 13 6 0.00 0.00 0.02 0.03 -0.11 -0.04 0.00 0.00 0.00 14 6 0.00 0.00 -0.02 0.03 0.11 -0.04 0.00 0.00 0.00 15 6 0.01 0.01 0.00 -0.04 0.00 0.06 -0.01 0.00 0.00 16 1 -0.02 0.02 0.03 -0.04 0.46 0.16 0.00 -0.03 -0.02 17 1 0.02 0.02 -0.03 -0.04 -0.46 0.16 0.00 0.03 -0.02 18 1 -0.02 0.01 0.02 -0.19 -0.02 0.24 -0.01 0.00 0.05 19 1 -0.03 -0.03 0.01 0.11 -0.18 -0.08 0.02 -0.04 -0.02 20 1 0.03 -0.03 -0.01 0.11 0.18 -0.08 0.02 0.04 -0.02 21 1 0.02 0.01 -0.02 -0.19 0.02 0.24 -0.01 0.00 0.05 22 1 -0.01 0.03 0.05 0.08 0.24 -0.07 -0.01 -0.02 0.01 23 1 0.01 0.03 -0.05 0.08 -0.24 -0.07 -0.01 0.02 0.01 34 35 36 A A A Frequencies -- 1187.6588 1191.3268 1198.8499 Red. masses -- 1.1791 1.1627 1.9777 Frc consts -- 0.9799 0.9723 1.6747 IR Inten -- 65.3012 0.0073 235.6428 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.02 0.00 0.00 0.00 0.06 0.04 -0.06 2 6 -0.03 0.01 0.02 0.00 0.00 0.00 0.06 -0.04 -0.06 3 6 -0.04 0.00 0.04 0.00 0.00 0.00 0.11 0.00 -0.06 4 1 -0.03 0.06 0.07 -0.03 0.00 -0.01 0.37 -0.35 -0.20 5 1 0.03 0.00 -0.05 0.00 0.01 0.00 0.02 0.00 0.05 6 1 -0.03 -0.06 0.07 0.03 0.00 0.01 0.37 0.35 -0.20 7 8 0.04 0.00 -0.03 0.00 0.00 0.00 -0.11 0.03 0.08 8 8 0.04 0.00 -0.03 0.00 0.00 0.00 -0.11 -0.03 0.08 9 1 -0.12 0.00 0.02 0.00 -0.01 0.00 0.17 0.00 -0.04 10 6 -0.01 0.02 0.01 0.00 0.03 0.02 0.00 0.00 0.01 11 6 -0.01 -0.02 0.01 0.00 0.03 -0.02 0.00 0.00 0.01 12 6 0.00 0.00 -0.02 -0.02 -0.04 0.06 -0.01 0.00 0.00 13 6 0.01 0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 14 6 0.01 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 15 6 0.00 0.00 -0.02 0.02 -0.04 -0.06 -0.01 0.00 0.00 16 1 -0.06 0.37 0.22 -0.06 0.36 0.21 -0.03 0.21 0.13 17 1 -0.06 -0.37 0.22 0.06 0.36 -0.21 -0.03 -0.21 0.13 18 1 0.22 0.02 -0.34 -0.24 -0.05 0.49 0.13 0.01 -0.19 19 1 -0.14 0.28 0.14 0.02 -0.07 -0.03 -0.05 0.12 0.05 20 1 -0.14 -0.28 0.14 -0.02 -0.07 0.03 -0.05 -0.12 0.05 21 1 0.22 -0.02 -0.34 0.24 -0.05 -0.49 0.13 -0.01 -0.19 22 1 0.03 0.01 -0.04 -0.04 -0.09 0.02 -0.04 -0.10 0.02 23 1 0.03 -0.01 -0.04 0.04 -0.09 -0.02 -0.04 0.10 0.02 37 38 39 A A A Frequencies -- 1212.5883 1233.9278 1290.5961 Red. masses -- 1.0770 1.1030 1.0922 Frc consts -- 0.9330 0.9895 1.0718 IR Inten -- 0.3211 4.8127 3.6961 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.03 -0.01 0.00 0.00 -0.01 -0.01 0.01 2 6 -0.02 0.00 0.03 -0.01 0.00 0.00 0.01 -0.01 -0.01 3 6 0.00 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 0.00 4 1 0.03 -0.08 -0.02 0.11 -0.06 -0.01 -0.03 0.06 0.04 5 1 0.00 -0.65 0.00 0.01 0.00 0.00 0.00 -0.05 0.00 6 1 -0.03 -0.08 0.02 0.11 0.06 -0.01 0.03 0.06 -0.04 7 8 -0.01 0.01 -0.03 -0.01 0.01 0.01 0.00 0.00 0.00 8 8 0.01 0.01 0.03 -0.01 -0.01 0.01 0.00 0.00 0.00 9 1 0.00 0.74 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 10 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.01 11 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 -0.01 12 6 0.00 0.00 0.00 -0.04 0.01 -0.03 -0.02 0.00 -0.01 13 6 0.00 0.00 0.00 0.02 0.00 0.03 -0.04 0.01 -0.03 14 6 0.00 0.00 0.00 0.02 0.00 0.03 0.04 0.00 0.03 15 6 0.00 0.00 0.00 -0.04 -0.01 -0.03 0.02 0.00 0.01 16 1 0.00 0.01 0.00 0.02 -0.17 -0.09 -0.01 -0.02 -0.01 17 1 0.00 0.01 0.00 0.02 0.17 -0.09 0.01 -0.02 0.01 18 1 0.00 0.00 0.00 0.00 0.02 0.13 0.02 0.01 -0.01 19 1 0.00 0.00 0.00 -0.15 0.22 0.15 -0.09 0.42 0.14 20 1 0.00 0.00 0.00 -0.15 -0.22 0.15 0.09 0.42 -0.14 21 1 0.00 0.00 0.00 0.00 -0.02 0.13 -0.02 0.01 0.01 22 1 0.00 0.00 0.00 0.25 0.43 -0.28 -0.16 -0.48 0.15 23 1 0.00 0.00 0.00 0.25 -0.43 -0.28 0.16 -0.48 -0.15 40 41 42 A A A Frequencies -- 1305.0105 1324.0202 1370.2923 Red. masses -- 1.2559 1.9313 1.3238 Frc consts -- 1.2602 1.9947 1.4646 IR Inten -- 0.5260 9.8563 0.9090 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.06 0.05 -0.02 -0.03 0.00 0.00 0.00 0.00 2 6 0.06 -0.06 -0.05 -0.02 0.03 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.36 0.46 0.22 0.14 -0.07 -0.02 -0.01 0.00 0.00 5 1 0.00 -0.40 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 6 1 0.36 0.46 -0.22 0.14 0.07 -0.02 0.01 0.00 0.00 7 8 -0.02 0.03 0.01 0.00 0.01 0.00 0.00 0.00 0.00 8 8 0.02 0.03 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 9 1 0.00 -0.15 0.00 0.00 0.00 0.00 0.00 0.01 0.00 10 6 0.00 0.00 0.00 -0.02 0.05 0.06 0.01 -0.03 -0.02 11 6 0.00 0.00 0.00 -0.02 -0.05 0.06 -0.01 -0.03 0.02 12 6 0.00 0.00 0.00 0.06 -0.02 -0.08 -0.01 -0.01 0.03 13 6 0.00 0.00 0.01 -0.06 0.13 0.05 -0.05 0.08 0.05 14 6 0.00 0.00 -0.01 -0.06 -0.13 0.05 0.05 0.08 -0.05 15 6 0.00 0.00 0.00 0.06 0.02 -0.08 0.01 -0.01 -0.03 16 1 0.00 -0.01 -0.01 -0.04 0.14 0.12 -0.03 0.23 0.13 17 1 0.00 -0.01 0.01 -0.04 -0.14 0.12 0.03 0.23 -0.13 18 1 0.00 0.00 0.01 0.06 -0.02 -0.03 0.16 -0.01 -0.28 19 1 0.00 -0.07 -0.02 0.23 -0.42 -0.23 0.18 -0.35 -0.17 20 1 0.00 -0.07 0.02 0.23 0.42 -0.23 -0.18 -0.35 0.17 21 1 0.00 0.00 -0.01 0.06 0.02 -0.03 -0.16 -0.01 0.28 22 1 0.02 0.06 -0.03 0.13 0.27 -0.14 -0.13 -0.29 0.13 23 1 -0.02 0.07 0.03 0.13 -0.27 -0.13 0.13 -0.29 -0.13 43 44 45 A A A Frequencies -- 1405.1414 1459.6341 1461.2503 Red. masses -- 1.5824 1.3463 2.8437 Frc consts -- 1.8408 1.6900 3.5775 IR Inten -- 2.7881 5.4392 58.7497 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.05 -0.03 0.04 0.07 0.23 -0.01 2 6 0.00 0.00 0.00 0.05 -0.03 -0.04 0.07 -0.23 -0.01 3 6 0.00 0.00 0.00 0.00 -0.12 0.00 0.02 0.00 -0.03 4 1 0.00 0.00 0.00 -0.10 0.15 0.05 -0.41 0.16 0.17 5 1 0.00 -0.03 0.00 0.00 0.69 0.00 -0.05 0.00 0.07 6 1 0.00 0.00 0.00 0.10 0.15 -0.05 -0.41 -0.16 0.17 7 8 0.00 0.00 0.00 0.04 0.02 -0.02 -0.02 -0.03 0.01 8 8 0.00 0.00 0.00 -0.04 0.02 0.02 -0.02 0.03 0.01 9 1 0.00 -0.04 0.00 0.00 0.65 0.00 -0.01 0.00 -0.03 10 6 0.00 -0.06 -0.02 0.00 0.00 0.00 0.01 -0.09 -0.05 11 6 0.00 -0.06 0.02 0.00 0.00 0.00 0.01 0.09 -0.05 12 6 -0.06 0.04 0.08 0.00 0.00 0.00 -0.06 -0.06 0.05 13 6 0.06 -0.05 -0.06 0.00 0.00 0.00 0.01 0.07 0.00 14 6 -0.06 -0.05 0.06 0.00 0.00 0.00 0.01 -0.07 0.00 15 6 0.06 0.04 -0.08 0.00 0.00 0.00 -0.06 0.06 0.05 16 1 -0.06 0.40 0.25 0.00 0.01 0.01 0.01 0.12 0.08 17 1 0.06 0.40 -0.25 0.00 0.01 -0.01 0.01 -0.12 0.08 18 1 0.15 0.05 -0.32 0.01 0.00 -0.01 0.18 -0.04 -0.10 19 1 -0.11 0.23 0.08 -0.01 0.00 0.00 0.02 -0.20 -0.10 20 1 0.11 0.23 -0.08 0.01 0.00 0.00 0.02 0.20 -0.10 21 1 -0.15 0.05 0.32 -0.01 0.00 0.01 0.18 0.04 -0.10 22 1 0.06 0.18 -0.09 0.01 0.01 -0.01 0.12 0.24 -0.05 23 1 -0.06 0.18 0.09 -0.01 0.01 0.01 0.12 -0.24 -0.05 46 47 48 A A A Frequencies -- 1483.5648 1518.1595 1539.0049 Red. masses -- 1.8469 1.0984 1.2156 Frc consts -- 2.3950 1.4916 1.6964 IR Inten -- 9.6967 0.8050 9.8832 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 0.00 0.00 0.00 0.00 0.01 0.05 0.00 2 6 -0.01 0.04 0.00 0.00 0.00 0.00 0.01 -0.05 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 4 1 0.04 -0.02 -0.04 0.02 -0.01 0.00 -0.07 0.03 0.05 5 1 0.01 0.00 -0.01 0.00 -0.01 0.00 -0.02 0.00 0.03 6 1 0.04 0.02 -0.04 -0.02 -0.01 0.00 -0.07 -0.03 0.05 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 9 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 -0.01 10 6 0.02 0.12 -0.04 -0.01 0.01 0.02 0.00 0.04 0.02 11 6 0.02 -0.12 -0.04 0.01 0.01 -0.02 0.00 -0.04 0.02 12 6 -0.06 0.00 0.13 0.00 -0.01 0.01 0.01 0.01 -0.02 13 6 0.01 0.03 -0.01 0.03 0.04 -0.03 -0.04 -0.04 0.04 14 6 0.01 -0.03 -0.01 -0.03 0.04 0.03 -0.04 0.04 0.04 15 6 -0.06 0.00 0.13 0.00 -0.01 -0.01 0.01 -0.01 -0.02 16 1 0.07 -0.25 -0.26 0.00 -0.06 -0.02 0.00 -0.03 -0.02 17 1 0.07 0.25 -0.26 0.00 -0.06 0.02 0.00 0.03 -0.02 18 1 0.22 0.01 -0.48 0.01 -0.01 -0.02 -0.02 0.01 0.01 19 1 0.11 -0.10 -0.09 -0.45 -0.21 -0.01 0.44 0.23 0.02 20 1 0.11 0.10 -0.09 0.45 -0.21 0.01 0.44 -0.23 0.02 21 1 0.22 -0.01 -0.48 -0.01 -0.01 0.02 -0.02 -0.01 0.01 22 1 0.06 0.07 -0.08 0.01 -0.24 -0.43 0.00 -0.25 -0.42 23 1 0.06 -0.07 -0.08 -0.01 -0.24 0.43 0.00 0.25 -0.42 49 50 51 A A A Frequencies -- 1568.9703 1573.4579 1613.1476 Red. masses -- 2.6920 1.2350 3.8025 Frc consts -- 3.9044 1.8014 5.8300 IR Inten -- 18.6392 1.1919 1.7836 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.13 -0.01 0.01 0.05 -0.01 -0.01 0.00 0.00 2 6 0.00 -0.13 -0.01 0.01 -0.05 -0.01 0.01 0.00 0.00 3 6 0.06 0.00 -0.03 -0.08 0.00 0.03 0.00 0.00 0.00 4 1 -0.08 0.05 0.13 -0.04 0.02 0.04 -0.02 -0.01 -0.02 5 1 -0.23 0.00 0.36 0.38 0.00 -0.57 0.00 0.00 0.00 6 1 -0.08 -0.05 0.13 -0.04 -0.02 0.04 0.02 -0.01 0.02 7 8 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 9 1 -0.38 0.00 -0.12 0.66 0.00 0.19 0.00 0.00 0.00 10 6 -0.02 0.19 0.09 0.00 0.05 0.02 -0.07 0.12 0.21 11 6 -0.02 -0.19 0.09 0.00 -0.05 0.02 0.07 0.12 -0.22 12 6 0.03 0.08 -0.09 0.01 0.02 -0.02 -0.08 -0.09 0.21 13 6 0.02 -0.02 -0.01 0.00 -0.01 0.00 0.02 0.01 -0.03 14 6 0.02 0.02 -0.01 0.00 0.01 0.00 -0.02 0.01 0.03 15 6 0.03 -0.08 -0.09 0.01 -0.02 -0.02 0.08 -0.09 -0.21 16 1 0.01 -0.17 -0.13 0.00 -0.04 -0.03 0.00 -0.44 -0.09 17 1 0.01 0.17 -0.13 0.00 0.04 -0.03 0.00 -0.44 0.09 18 1 -0.03 0.08 0.00 -0.01 0.02 0.00 0.15 -0.10 -0.24 19 1 -0.31 -0.01 0.06 -0.07 0.00 0.02 0.21 0.00 -0.07 20 1 -0.31 0.01 0.06 -0.07 0.00 0.02 -0.21 0.00 0.07 21 1 -0.03 -0.08 0.00 -0.01 -0.02 0.00 -0.15 -0.10 0.24 22 1 -0.06 0.04 0.26 -0.01 0.00 0.06 -0.03 0.05 0.13 23 1 -0.06 -0.04 0.26 -0.01 0.00 0.06 0.03 0.05 -0.13 52 53 54 A A A Frequencies -- 2966.7051 3016.5007 3032.3282 Red. masses -- 1.0723 1.0614 1.0605 Frc consts -- 5.5607 5.6902 5.7451 IR Inten -- 203.6972 36.2149 76.4903 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 -0.07 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.79 0.00 0.58 0.00 0.00 0.00 0.01 0.00 0.01 6 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.02 0.00 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.04 0.03 -0.02 0.03 0.03 -0.02 14 6 0.00 0.00 0.00 -0.04 0.03 0.02 0.03 -0.03 -0.02 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.03 0.00 19 1 0.00 0.00 -0.01 0.09 -0.13 0.36 0.10 -0.16 0.43 20 1 0.00 0.00 -0.01 -0.09 -0.13 -0.36 0.10 0.15 0.41 21 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 22 1 0.01 0.00 0.00 0.53 -0.18 0.15 -0.49 0.16 -0.14 23 1 0.01 0.00 0.00 -0.53 -0.18 -0.15 -0.49 -0.16 -0.14 55 56 57 A A A Frequencies -- 3033.4183 3058.2843 3111.5121 Red. masses -- 1.1032 1.1034 1.0958 Frc consts -- 5.9810 6.0807 6.2505 IR Inten -- 3.7319 54.7729 40.9675 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 0.01 0.00 -0.09 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.12 0.00 0.07 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.22 0.00 0.96 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.04 -0.01 0.05 0.04 0.00 0.05 0.00 0.00 0.00 14 6 -0.04 -0.01 -0.05 0.04 0.00 0.05 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 19 1 -0.11 0.20 -0.53 -0.10 0.19 -0.49 0.00 0.00 0.00 20 1 0.11 0.21 0.54 -0.10 -0.19 -0.49 0.00 0.00 0.00 21 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 22 1 0.35 -0.13 0.08 -0.42 0.15 -0.10 0.00 0.00 0.00 23 1 -0.37 -0.13 -0.09 -0.42 -0.15 -0.10 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3160.3554 3163.3330 3182.8063 Red. masses -- 1.0857 1.0878 1.0910 Frc consts -- 6.3891 6.4135 6.5119 IR Inten -- 18.0034 2.4064 29.6862 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 1 0.00 0.01 -0.01 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 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.01 -0.01 0.02 -0.01 -0.01 0.01 0.02 0.02 -0.04 11 6 0.01 -0.01 -0.02 -0.01 0.01 0.01 -0.02 0.02 0.04 12 6 -0.01 0.05 0.00 0.01 -0.06 0.00 0.00 0.03 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.01 0.05 0.00 0.01 0.06 0.00 0.00 0.03 0.00 16 1 0.13 0.16 -0.24 0.08 0.11 -0.16 -0.26 -0.31 0.49 17 1 -0.13 0.16 0.24 0.08 -0.10 -0.16 0.26 -0.31 -0.49 18 1 0.09 -0.62 0.03 -0.09 0.66 -0.03 0.04 -0.31 0.02 19 1 0.00 -0.01 0.02 0.00 0.01 -0.03 0.00 0.00 0.01 20 1 0.00 -0.01 -0.02 0.00 -0.01 -0.03 0.00 0.00 -0.01 21 1 -0.08 -0.62 -0.03 -0.09 -0.67 -0.03 -0.04 -0.31 -0.02 22 1 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 23 1 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 61 62 63 A A A Frequencies -- 3198.6381 3240.2320 3259.6141 Red. masses -- 1.0968 1.0893 1.1027 Frc consts -- 6.6114 6.7380 6.9028 IR Inten -- 25.2839 0.3588 8.2292 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.04 0.04 0.02 -0.04 -0.04 2 6 0.00 0.00 0.00 0.02 0.04 -0.04 0.02 0.04 -0.04 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 -0.21 -0.43 0.51 -0.20 -0.44 0.51 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 6 1 0.00 0.00 0.00 0.21 -0.43 -0.52 -0.20 0.44 0.51 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 10 6 0.02 0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.02 -0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.27 -0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.27 0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.03 0.20 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 19 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.03 -0.20 -0.01 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 0.00 0.00 23 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 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 8 and mass 15.99491 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 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 -- 923.883621806.470711945.98023 X 0.99964 0.00000 -0.02683 Y 0.00000 1.00000 -0.00001 Z 0.02683 0.00001 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): 1.95343 0.99904 0.92742 1 imaginary frequencies ignored. Zero-point vibrational energy 507886.5 (Joules/Mol) 121.38780 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 94.78 159.93 189.70 233.97 241.21 (Kelvin) 334.60 380.65 562.77 759.00 790.30 838.20 859.49 1008.57 1071.34 1123.97 1176.32 1177.46 1205.12 1222.08 1247.16 1332.11 1383.32 1383.72 1398.67 1450.48 1463.08 1474.67 1513.38 1542.85 1554.17 1599.02 1674.69 1708.77 1714.05 1724.88 1744.64 1775.34 1856.88 1877.62 1904.97 1971.54 2021.68 2100.09 2102.41 2134.52 2184.29 2214.28 2257.40 2263.85 2320.96 4268.42 4340.07 4362.84 4364.41 4400.18 4476.77 4547.04 4551.32 4579.34 4602.12 4661.97 4689.85 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= 0.158438 Sum of electronic and zero-point Energies= -500.297143 Sum of electronic and thermal Energies= -500.287655 Sum of electronic and thermal Enthalpies= -500.286711 Sum of electronic and thermal Free Energies= -500.332149 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.341 36.670 95.632 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 25.100 Vibration 1 0.597 1.971 4.273 Vibration 2 0.607 1.940 3.249 Vibration 3 0.612 1.922 2.919 Vibration 4 0.623 1.888 2.519 Vibration 5 0.624 1.882 2.462 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 0.133014D-72 -72.876102 -167.803425 Total V=0 0.126376D+17 16.101666 37.075455 Vib (Bot) 0.279692D-86 -86.553321 -199.296386 Vib (Bot) 1 0.313258D+01 0.495902 1.141857 Vib (Bot) 2 0.184205D+01 0.265301 0.610877 Vib (Bot) 3 0.154552D+01 0.189075 0.435360 Vib (Bot) 4 0.124218D+01 0.094184 0.216866 Vib (Bot) 5 0.120296D+01 0.080252 0.184787 Vib (Bot) 6 0.845976D+00 -0.072642 -0.167264 Vib (Bot) 7 0.732489D+00 -0.135199 -0.311307 Vib (Bot) 8 0.458611D+00 -0.338556 -0.779554 Vib (Bot) 9 0.303863D+00 -0.517322 -1.191177 Vib (Bot) 10 0.285899D+00 -0.543787 -1.252117 Vib (Bot) 11 0.260889D+00 -0.583545 -1.343662 Vib (Bot) 12 0.250632D+00 -0.600963 -1.383769 Vib (V=0) 0.265734D+03 2.424446 5.582494 Vib (V=0) 1 0.367223D+01 0.564930 1.300800 Vib (V=0) 2 0.240870D+01 0.381783 0.879087 Vib (V=0) 3 0.212439D+01 0.327234 0.753483 Vib (V=0) 4 0.183903D+01 0.264589 0.609239 Vib (V=0) 5 0.180273D+01 0.255932 0.589305 Vib (V=0) 6 0.148269D+01 0.171050 0.393856 Vib (V=0) 7 0.138687D+01 0.142036 0.327050 Vib (V=0) 8 0.117847D+01 0.071319 0.164218 Vib (V=0) 9 0.108509D+01 0.035467 0.081665 Vib (V=0) 10 0.107597D+01 0.031799 0.073220 Vib (V=0) 11 0.106397D+01 0.026930 0.062008 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 0.645119D+06 5.809640 13.377190 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000811 -0.000000296 -0.000002903 2 6 -0.000002683 -0.000004181 0.000000416 3 6 0.000000802 -0.000015003 0.000001709 4 1 -0.000001090 -0.000000839 -0.000000265 5 1 -0.000000672 -0.000002920 0.000002842 6 1 0.000000239 0.000000211 0.000000365 7 8 -0.000003451 0.000010370 0.000000035 8 8 0.000007074 0.000011027 0.000003484 9 1 0.000000500 0.000001645 0.000002577 10 6 -0.000001104 -0.000000340 -0.000001417 11 6 0.000000260 0.000001035 -0.000001364 12 6 0.000000194 -0.000000110 0.000000503 13 6 -0.000000400 0.000000394 -0.000001047 14 6 -0.000000875 -0.000000497 -0.000001343 15 6 0.000001508 -0.000000364 0.000001309 16 1 0.000001379 0.000000080 -0.000000031 17 1 0.000001181 -0.000000017 -0.000000111 18 1 0.000000149 0.000000011 0.000000042 19 1 -0.000000371 0.000000120 -0.000001082 20 1 -0.000001630 0.000000245 -0.000000815 21 1 0.000000493 -0.000000144 0.000000478 22 1 -0.000000241 -0.000000444 -0.000002275 23 1 -0.000000449 0.000000020 -0.000001107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015003 RMS 0.000003010 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000009779 RMS 0.000001385 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 0.00208 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 0.05212 0.05369 0.05407 0.07163 Eigenvalues --- 0.07386 0.08133 0.08404 0.08443 0.09061 Eigenvalues --- 0.09927 0.10479 0.10637 0.11630 0.11815 Eigenvalues --- 0.11895 0.13271 0.14273 0.18201 0.19476 Eigenvalues --- 0.24539 0.25586 0.26776 0.27962 0.28372 Eigenvalues --- 0.31354 0.31973 0.32373 0.32976 0.33211 Eigenvalues --- 0.33249 0.33663 0.34740 0.35392 0.35397 Eigenvalues --- 0.35803 0.35975 0.37097 0.37099 0.40583 Eigenvalues --- 0.42544 0.43450 0.44315 Eigenvectors required to have negative eigenvalues: R4 R7 D4 D2 D11 1 -0.56947 -0.56942 0.17307 -0.17307 0.15255 D23 D45 D51 D59 D75 1 -0.15253 0.12041 -0.12039 0.11463 -0.11463 Angle between quadratic step and forces= 80.63 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00012569 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61425 0.00000 0.00000 0.00000 0.00000 2.61425 R2 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R3 2.63214 0.00000 0.00000 -0.00002 -0.00002 2.63212 R4 4.34822 0.00000 0.00000 0.00010 0.00010 4.34832 R5 2.04355 0.00000 0.00000 0.00000 0.00000 2.04356 R6 2.63212 0.00000 0.00000 0.00001 0.00001 2.63212 R7 4.34850 0.00000 0.00000 -0.00017 -0.00017 4.34832 R8 2.08726 0.00000 0.00000 0.00000 0.00000 2.08725 R9 2.68443 -0.00001 0.00000 -0.00003 -0.00003 2.68440 R10 2.68435 0.00001 0.00000 0.00004 0.00004 2.68440 R11 2.06654 0.00000 0.00000 0.00001 0.00001 2.06655 R12 2.66723 0.00000 0.00000 0.00000 0.00000 2.66722 R13 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R14 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R15 2.61306 0.00000 0.00000 0.00001 0.00001 2.61306 R16 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R17 2.86223 0.00000 0.00000 0.00000 0.00000 2.86224 R18 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 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 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R23 2.07552 0.00000 0.00000 0.00000 0.00000 2.07553 R24 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R25 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 A1 2.22087 0.00000 0.00000 0.00002 0.00002 2.22089 A2 1.90156 0.00000 0.00000 0.00000 0.00000 1.90156 A3 1.86841 0.00000 0.00000 -0.00003 -0.00003 1.86838 A4 2.03263 0.00000 0.00000 0.00001 0.00001 2.03264 A5 1.54606 0.00000 0.00000 -0.00001 -0.00001 1.54605 A6 1.78483 0.00000 0.00000 0.00000 0.00000 1.78483 A7 2.22092 0.00000 0.00000 -0.00004 -0.00004 2.22089 A8 1.90155 0.00000 0.00000 0.00001 0.00001 1.90156 A9 1.86835 0.00000 0.00000 0.00004 0.00004 1.86838 A10 2.03265 0.00000 0.00000 -0.00001 -0.00001 2.03264 A11 1.54597 0.00000 0.00000 0.00008 0.00008 1.54605 A12 1.78490 0.00000 0.00000 -0.00006 -0.00006 1.78483 A13 1.91796 0.00000 0.00000 -0.00001 -0.00001 1.91795 A14 1.91793 0.00000 0.00000 0.00001 0.00001 1.91795 A15 1.93006 0.00000 0.00000 -0.00001 -0.00001 1.93005 A16 1.87260 0.00000 0.00000 0.00001 0.00001 1.87260 A17 1.91218 0.00000 0.00000 0.00002 0.00002 1.91220 A18 1.91222 0.00000 0.00000 -0.00002 -0.00002 1.91220 A19 1.84717 0.00000 0.00000 0.00004 0.00004 1.84721 A20 1.84721 0.00000 0.00000 0.00000 0.00000 1.84721 A21 2.06892 0.00000 0.00000 0.00001 0.00001 2.06893 A22 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A23 2.09669 0.00000 0.00000 -0.00001 -0.00001 2.09668 A24 2.06895 0.00000 0.00000 -0.00001 -0.00001 2.06893 A25 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A26 2.09667 0.00000 0.00000 0.00001 0.00001 2.09668 A27 1.69848 0.00000 0.00000 0.00001 0.00001 1.69849 A28 1.64385 0.00000 0.00000 0.00008 0.00008 1.64394 A29 1.73628 0.00000 0.00000 -0.00002 -0.00002 1.73626 A30 2.10610 0.00000 0.00000 -0.00003 -0.00003 2.10607 A31 2.07696 0.00000 0.00000 -0.00001 -0.00001 2.07695 A32 2.02368 0.00000 0.00000 0.00000 0.00000 2.02368 A33 1.96917 0.00000 0.00000 0.00000 0.00000 1.96917 A34 1.92273 0.00000 0.00000 0.00001 0.00001 1.92274 A35 1.88599 0.00000 0.00000 -0.00002 -0.00002 1.88597 A36 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A37 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A38 1.83824 0.00000 0.00000 0.00001 0.00001 1.83825 A39 1.96918 0.00000 0.00000 -0.00001 -0.00001 1.96917 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 1.92275 0.00000 0.00000 -0.00001 -0.00001 1.92274 A43 1.88595 0.00000 0.00000 0.00002 0.00002 1.88597 A44 1.83826 0.00000 0.00000 -0.00001 -0.00001 1.83825 A45 1.69853 0.00000 0.00000 -0.00004 -0.00004 1.69849 A46 1.64400 0.00000 0.00000 -0.00006 -0.00006 1.64394 A47 1.73622 0.00000 0.00000 0.00004 0.00004 1.73626 A48 2.10603 0.00000 0.00000 0.00004 0.00004 2.10607 A49 2.07696 0.00000 0.00000 -0.00001 -0.00001 2.07695 A50 2.02369 0.00000 0.00000 0.00000 0.00000 2.02368 D1 -0.00009 0.00000 0.00000 0.00009 0.00009 0.00000 D2 2.59238 0.00000 0.00000 0.00002 0.00002 2.59240 D3 -1.77281 0.00000 0.00000 -0.00003 -0.00003 -1.77285 D4 -2.59243 0.00000 0.00000 0.00004 0.00004 -2.59239 D5 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D6 1.91803 0.00000 0.00000 -0.00008 -0.00008 1.91794 D7 1.77280 0.00000 0.00000 0.00005 0.00005 1.77285 D8 -1.91793 0.00000 0.00000 -0.00001 -0.00001 -1.91794 D9 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 D10 0.18724 0.00000 0.00000 -0.00007 -0.00007 0.18717 D11 -2.47162 0.00000 0.00000 -0.00012 -0.00012 -2.47174 D12 2.16076 0.00000 0.00000 -0.00011 -0.00011 2.16065 D13 0.99645 0.00000 0.00000 0.00006 0.00006 0.99651 D14 -1.12710 0.00000 0.00000 0.00004 0.00004 -1.12706 D15 3.11061 0.00000 0.00000 0.00005 0.00005 3.11066 D16 -3.03993 0.00000 0.00000 0.00006 0.00006 -3.03987 D17 1.11971 0.00000 0.00000 0.00004 0.00004 1.11975 D18 -0.92577 0.00000 0.00000 0.00005 0.00005 -0.92572 D19 -1.00152 0.00000 0.00000 0.00007 0.00007 -1.00145 D20 -3.12507 0.00000 0.00000 0.00005 0.00005 -3.12502 D21 1.11264 0.00000 0.00000 0.00006 0.00006 1.11270 D22 -0.18730 0.00000 0.00000 0.00013 0.00013 -0.18717 D23 2.47168 0.00000 0.00000 0.00006 0.00006 2.47174 D24 -2.16077 0.00000 0.00000 0.00012 0.00012 -2.16065 D25 -0.99656 0.00000 0.00000 0.00005 0.00005 -0.99651 D26 1.12703 0.00000 0.00000 0.00003 0.00003 1.12706 D27 -3.11071 0.00000 0.00000 0.00005 0.00005 -3.11066 D28 3.03982 0.00000 0.00000 0.00005 0.00005 3.03987 D29 -1.11978 0.00000 0.00000 0.00003 0.00003 -1.11975 D30 0.92567 0.00000 0.00000 0.00005 0.00005 0.92572 D31 1.00141 0.00000 0.00000 0.00004 0.00004 1.00145 D32 3.12499 0.00000 0.00000 0.00003 0.00003 3.12502 D33 -1.11275 0.00000 0.00000 0.00005 0.00005 -1.11270 D34 1.78307 0.00000 0.00000 0.00017 0.00017 1.78325 D35 -0.30159 0.00000 0.00000 0.00015 0.00015 -0.30144 D36 -2.37620 0.00000 0.00000 0.00017 0.00017 -2.37604 D37 -1.78307 0.00000 0.00000 -0.00018 -0.00018 -1.78325 D38 0.30162 0.00000 0.00000 -0.00018 -0.00018 0.30144 D39 2.37620 0.00000 0.00000 -0.00016 -0.00016 2.37604 D40 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D41 2.89301 0.00000 0.00000 -0.00003 -0.00003 2.89298 D42 -2.89294 0.00000 0.00000 -0.00004 -0.00004 -2.89298 D43 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D44 -1.15238 0.00000 0.00000 0.00003 0.00003 -1.15234 D45 0.58102 0.00000 0.00000 -0.00006 -0.00006 0.58096 D46 -2.98725 0.00000 0.00000 0.00001 0.00001 -2.98724 D47 1.73965 0.00000 0.00000 0.00005 0.00005 1.73970 D48 -2.81014 0.00000 0.00000 -0.00004 -0.00004 -2.81018 D49 -0.09523 0.00000 0.00000 0.00003 0.00003 -0.09520 D50 1.15230 0.00000 0.00000 0.00004 0.00004 1.15234 D51 -0.58091 0.00000 0.00000 -0.00005 -0.00005 -0.58096 D52 2.98721 0.00000 0.00000 0.00003 0.00003 2.98724 D53 -1.73974 0.00000 0.00000 0.00005 0.00005 -1.73970 D54 2.81024 0.00000 0.00000 -0.00005 -0.00005 2.81018 D55 0.09517 0.00000 0.00000 0.00003 0.00003 0.09520 D56 -1.21359 0.00000 0.00000 0.00017 0.00017 -1.21342 D57 0.96135 0.00000 0.00000 0.00017 0.00017 0.96153 D58 2.96102 0.00000 0.00000 0.00018 0.00018 2.96120 D59 0.55025 0.00000 0.00000 0.00023 0.00023 0.55048 D60 2.72519 0.00000 0.00000 0.00023 0.00023 2.72542 D61 -1.55833 0.00000 0.00000 0.00024 0.00024 -1.55809 D62 -3.00549 0.00000 0.00000 0.00015 0.00015 -3.00534 D63 -0.83054 0.00000 0.00000 0.00015 0.00015 -0.83039 D64 1.16912 0.00000 0.00000 0.00016 0.00016 1.16928 D65 0.00030 0.00000 0.00000 -0.00029 -0.00029 0.00000 D66 2.16764 0.00000 0.00000 -0.00032 -0.00032 2.16732 D67 -2.09699 0.00000 0.00000 -0.00033 -0.00033 -2.09732 D68 -2.16701 0.00000 0.00000 -0.00031 -0.00031 -2.16732 D69 0.00033 0.00000 0.00000 -0.00033 -0.00033 0.00000 D70 2.01889 0.00000 0.00000 -0.00034 -0.00034 2.01855 D71 2.09764 0.00000 0.00000 -0.00032 -0.00032 2.09732 D72 -2.01821 0.00000 0.00000 -0.00034 -0.00034 -2.01855 D73 0.00035 0.00000 0.00000 -0.00035 -0.00035 0.00000 D74 1.21327 0.00000 0.00000 0.00015 0.00015 1.21342 D75 -0.55071 0.00000 0.00000 0.00023 0.00023 -0.55048 D76 3.00517 0.00000 0.00000 0.00017 0.00017 3.00534 D77 -0.96170 0.00000 0.00000 0.00017 0.00017 -0.96153 D78 -2.72567 0.00000 0.00000 0.00025 0.00025 -2.72543 D79 0.83021 0.00000 0.00000 0.00018 0.00018 0.83039 D80 -2.96137 0.00000 0.00000 0.00017 0.00017 -2.96120 D81 1.55783 0.00000 0.00000 0.00025 0.00025 1.55809 D82 -1.16947 0.00000 0.00000 0.00019 0.00019 -1.16928 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000627 0.001800 YES RMS Displacement 0.000126 0.001200 YES Predicted change in Energy=-2.018664D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3834 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0814 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3929 -DE/DX = 0.0 ! ! R4 R(1,15) 2.301 -DE/DX = 0.0 ! ! R5 R(2,4) 1.0814 -DE/DX = 0.0 ! ! R6 R(2,8) 1.3929 -DE/DX = 0.0 ! ! R7 R(2,12) 2.3011 -DE/DX = 0.0 ! ! R8 R(3,5) 1.1045 -DE/DX = 0.0 ! ! R9 R(3,7) 1.4205 -DE/DX = 0.0 ! ! R10 R(3,8) 1.4205 -DE/DX = 0.0 ! ! R11 R(3,9) 1.0936 -DE/DX = 0.0 ! ! R12 R(10,11) 1.4114 -DE/DX = 0.0 ! ! R13 R(10,15) 1.3828 -DE/DX = 0.0 ! ! R14 R(10,16) 1.0871 -DE/DX = 0.0 ! ! R15 R(11,12) 1.3828 -DE/DX = 0.0 ! ! R16 R(11,17) 1.0871 -DE/DX = 0.0 ! ! R17 R(12,13) 1.5146 -DE/DX = 0.0 ! ! R18 R(12,18) 1.0889 -DE/DX = 0.0 ! ! R19 R(13,14) 1.5577 -DE/DX = 0.0 ! ! R20 R(13,19) 1.0983 -DE/DX = 0.0 ! ! R21 R(13,23) 1.0987 -DE/DX = 0.0 ! ! R22 R(14,15) 1.5146 -DE/DX = 0.0 ! ! R23 R(14,20) 1.0983 -DE/DX = 0.0 ! ! R24 R(14,22) 1.0987 -DE/DX = 0.0 ! ! R25 R(15,21) 1.0889 -DE/DX = 0.0 ! ! A1 A(2,1,6) 127.2466 -DE/DX = 0.0 ! ! A2 A(2,1,7) 108.9511 -DE/DX = 0.0 ! ! A3 A(2,1,15) 107.0522 -DE/DX = 0.0 ! ! A4 A(6,1,7) 116.4612 -DE/DX = 0.0 ! ! A5 A(6,1,15) 88.5828 -DE/DX = 0.0 ! ! A6 A(7,1,15) 102.2635 -DE/DX = 0.0 ! ! A7 A(1,2,4) 127.2496 -DE/DX = 0.0 ! ! A8 A(1,2,8) 108.9506 -DE/DX = 0.0 ! ! A9 A(1,2,12) 107.0484 -DE/DX = 0.0 ! ! A10 A(4,2,8) 116.4621 -DE/DX = 0.0 ! ! A11 A(4,2,12) 88.5776 -DE/DX = 0.0 ! ! A12 A(8,2,12) 102.2671 -DE/DX = 0.0 ! ! A13 A(5,3,7) 109.8908 -DE/DX = 0.0 ! ! A14 A(5,3,8) 109.8895 -DE/DX = 0.0 ! ! A15 A(5,3,9) 110.5842 -DE/DX = 0.0 ! ! A16 A(7,3,8) 107.2918 -DE/DX = 0.0 ! ! A17 A(7,3,9) 109.56 -DE/DX = 0.0 ! ! A18 A(8,3,9) 109.5624 -DE/DX = 0.0 ! ! A19 A(1,7,3) 105.8353 -DE/DX = 0.0 ! ! A20 A(2,8,3) 105.8372 -DE/DX = 0.0 ! ! A21 A(11,10,15) 118.5405 -DE/DX = 0.0 ! ! A22 A(11,10,16) 119.762 -DE/DX = 0.0 ! ! A23 A(15,10,16) 120.1315 -DE/DX = 0.0 ! ! A24 A(10,11,12) 118.5419 -DE/DX = 0.0 ! ! A25 A(10,11,17) 119.7619 -DE/DX = 0.0 ! ! A26 A(12,11,17) 120.1304 -DE/DX = 0.0 ! ! A27 A(2,12,11) 97.3155 -DE/DX = 0.0 ! ! A28 A(2,12,13) 94.1859 -DE/DX = 0.0 ! ! A29 A(2,12,18) 99.4815 -DE/DX = 0.0 ! ! A30 A(11,12,13) 120.6707 -DE/DX = 0.0 ! ! A31 A(11,12,18) 119.0008 -DE/DX = 0.0 ! ! A32 A(13,12,18) 115.9483 -DE/DX = 0.0 ! ! A33 A(12,13,14) 112.8253 -DE/DX = 0.0 ! ! A34 A(12,13,19) 110.1642 -DE/DX = 0.0 ! ! A35 A(12,13,23) 108.0592 -DE/DX = 0.0 ! ! A36 A(14,13,19) 110.963 -DE/DX = 0.0 ! ! A37 A(14,13,23) 109.1841 -DE/DX = 0.0 ! ! A38 A(19,13,23) 105.3232 -DE/DX = 0.0 ! ! A39 A(13,14,15) 112.8257 -DE/DX = 0.0 ! ! A40 A(13,14,20) 110.9627 -DE/DX = 0.0 ! ! A41 A(13,14,22) 109.1838 -DE/DX = 0.0 ! ! A42 A(15,14,20) 110.1656 -DE/DX = 0.0 ! ! A43 A(15,14,22) 108.0568 -DE/DX = 0.0 ! ! A44 A(20,14,22) 105.3243 -DE/DX = 0.0 ! ! A45 A(1,15,10) 97.3188 -DE/DX = 0.0 ! ! A46 A(1,15,14) 94.1941 -DE/DX = 0.0 ! ! A47 A(1,15,21) 99.4782 -DE/DX = 0.0 ! ! A48 A(10,15,14) 120.6667 -DE/DX = 0.0 ! ! A49 A(10,15,21) 119.001 -DE/DX = 0.0 ! ! A50 A(14,15,21) 115.9487 -DE/DX = 0.0 ! ! D1 D(6,1,2,4) -0.0049 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 148.5323 -DE/DX = 0.0 ! ! D3 D(6,1,2,12) -101.5748 -DE/DX = 0.0 ! ! D4 D(7,1,2,4) -148.5353 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) 0.0019 -DE/DX = 0.0 ! ! D6 D(7,1,2,12) 109.8948 -DE/DX = 0.0 ! ! D7 D(15,1,2,4) 101.5738 -DE/DX = 0.0 ! ! D8 D(15,1,2,8) -109.8891 -DE/DX = 0.0 ! ! D9 D(15,1,2,12) 0.0039 -DE/DX = 0.0 ! ! D10 D(2,1,7,3) 10.7281 -DE/DX = 0.0 ! ! D11 D(6,1,7,3) -141.6135 -DE/DX = 0.0 ! ! D12 D(15,1,7,3) 123.8026 -DE/DX = 0.0 ! ! D13 D(2,1,15,10) 57.0925 -DE/DX = 0.0 ! ! D14 D(2,1,15,14) -64.5779 -DE/DX = 0.0 ! ! D15 D(2,1,15,21) 178.2248 -DE/DX = 0.0 ! ! D16 D(6,1,15,10) -174.1752 -DE/DX = 0.0 ! ! D17 D(6,1,15,14) 64.1545 -DE/DX = 0.0 ! ! D18 D(6,1,15,21) -53.0429 -DE/DX = 0.0 ! ! D19 D(7,1,15,10) -57.3828 -DE/DX = 0.0 ! ! D20 D(7,1,15,14) -179.0532 -DE/DX = 0.0 ! ! D21 D(7,1,15,21) 63.7495 -DE/DX = 0.0 ! ! D22 D(1,2,8,3) -10.7314 -DE/DX = 0.0 ! ! D23 D(4,2,8,3) 141.6169 -DE/DX = 0.0 ! ! D24 D(12,2,8,3) -123.803 -DE/DX = 0.0 ! ! D25 D(1,2,12,11) -57.0984 -DE/DX = 0.0 ! ! D26 D(1,2,12,13) 64.5739 -DE/DX = 0.0 ! ! D27 D(1,2,12,18) -178.2304 -DE/DX = 0.0 ! ! D28 D(4,2,12,11) 174.1687 -DE/DX = 0.0 ! ! D29 D(4,2,12,13) -64.1589 -DE/DX = 0.0 ! ! D30 D(4,2,12,18) 53.0367 -DE/DX = 0.0 ! ! D31 D(8,2,12,11) 57.3763 -DE/DX = 0.0 ! ! D32 D(8,2,12,13) 179.0487 -DE/DX = 0.0 ! ! D33 D(8,2,12,18) -63.7557 -DE/DX = 0.0 ! ! D34 D(5,3,7,1) 102.1627 -DE/DX = 0.0 ! ! D35 D(8,3,7,1) -17.2801 -DE/DX = 0.0 ! ! D36 D(9,3,7,1) -136.1463 -DE/DX = 0.0 ! ! D37 D(5,3,8,2) -102.1621 -DE/DX = 0.0 ! ! D38 D(7,3,8,2) 17.2814 -DE/DX = 0.0 ! ! D39 D(9,3,8,2) 136.1461 -DE/DX = 0.0 ! ! D40 D(15,10,11,12) 0.0017 -DE/DX = 0.0 ! ! D41 D(15,10,11,17) 165.7575 -DE/DX = 0.0 ! ! D42 D(16,10,11,12) -165.7533 -DE/DX = 0.0 ! ! D43 D(16,10,11,17) 0.0025 -DE/DX = 0.0 ! ! D44 D(11,10,15,1) -66.0263 -DE/DX = 0.0 ! ! D45 D(11,10,15,14) 33.2899 -DE/DX = 0.0 ! ! D46 D(11,10,15,21) -171.1571 -DE/DX = 0.0 ! ! D47 D(16,10,15,1) 99.6745 -DE/DX = 0.0 ! ! D48 D(16,10,15,14) -161.0092 -DE/DX = 0.0 ! ! D49 D(16,10,15,21) -5.4562 -DE/DX = 0.0 ! ! D50 D(10,11,12,2) 66.0219 -DE/DX = 0.0 ! ! D51 D(10,11,12,13) -33.2836 -DE/DX = 0.0 ! ! D52 D(10,11,12,18) 171.1545 -DE/DX = 0.0 ! ! D53 D(17,11,12,2) -99.6799 -DE/DX = 0.0 ! ! D54 D(17,11,12,13) 161.0146 -DE/DX = 0.0 ! ! D55 D(17,11,12,18) 5.4527 -DE/DX = 0.0 ! ! D56 D(2,12,13,14) -69.5336 -DE/DX = 0.0 ! ! D57 D(2,12,13,19) 55.0815 -DE/DX = 0.0 ! ! D58 D(2,12,13,23) 169.6539 -DE/DX = 0.0 ! ! D59 D(11,12,13,14) 31.5268 -DE/DX = 0.0 ! ! D60 D(11,12,13,19) 156.1419 -DE/DX = 0.0 ! ! D61 D(11,12,13,23) -89.2857 -DE/DX = 0.0 ! ! D62 D(18,12,13,14) -172.2016 -DE/DX = 0.0 ! ! D63 D(18,12,13,19) -47.5865 -DE/DX = 0.0 ! ! D64 D(18,12,13,23) 66.9859 -DE/DX = 0.0 ! ! D65 D(12,13,14,15) 0.0169 -DE/DX = 0.0 ! ! D66 D(12,13,14,20) 124.1963 -DE/DX = 0.0 ! ! D67 D(12,13,14,22) -120.1488 -DE/DX = 0.0 ! ! D68 D(19,13,14,15) -124.1604 -DE/DX = 0.0 ! ! D69 D(19,13,14,20) 0.019 -DE/DX = 0.0 ! ! D70 D(19,13,14,22) 115.6738 -DE/DX = 0.0 ! ! D71 D(23,13,14,15) 120.1857 -DE/DX = 0.0 ! ! D72 D(23,13,14,20) -115.6349 -DE/DX = 0.0 ! ! D73 D(23,13,14,22) 0.02 -DE/DX = 0.0 ! ! D74 D(13,14,15,1) 69.5151 -DE/DX = 0.0 ! ! D75 D(13,14,15,10) -31.5534 -DE/DX = 0.0 ! ! D76 D(13,14,15,21) 172.1837 -DE/DX = 0.0 ! ! D77 D(20,14,15,1) -55.1011 -DE/DX = 0.0 ! ! D78 D(20,14,15,10) -156.1696 -DE/DX = 0.0 ! ! D79 D(20,14,15,21) 47.5675 -DE/DX = 0.0 ! ! D80 D(22,14,15,1) -169.6741 -DE/DX = 0.0 ! ! D81 D(22,14,15,10) 89.2574 -DE/DX = 0.0 ! ! 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WE WANTED) Job cpu time: 0 days 0 hours 12 minutes 36.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 30 16:07:06 2016.