Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9744. 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 31-Oct-2017 ****************************************** %chk=H:\Comp Labs Y3\Exercises\endo3.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d,p) geom=connectivity inte gral=grid=ultrafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=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=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.6006 0.70464 1.45227 C 0.60006 -0.7033 1.45282 C 0.98994 -1.35658 0.29142 C 0.99124 1.35682 0.29058 H 0.13909 1.25057 2.26983 H 0.13815 -1.24825 2.27079 H 0.83526 -2.42998 0.18981 H 0.8373 2.43024 0.18813 C 2.08122 0.77063 -0.5747 H 2.01837 1.1558 -1.60923 H 3.05504 1.13619 -0.18356 C 2.08081 -0.77193 -0.57384 H 3.05415 -1.13757 -0.18155 H 2.01848 -1.15822 -1.60798 C -2.40399 0.00029 0.32813 C -0.62254 0.6994 -0.95613 C -0.62248 -0.69997 -0.95555 H -3.44954 0.0003 -0.00438 H -0.29481 1.41394 -1.68679 H -0.29548 -1.4148 -1.68629 H -2.23765 0.00065 1.41331 O -1.74935 -1.1642 -0.24352 O -1.74909 1.16433 -0.24424 Add virtual bond connecting atoms C16 and C4 Dist= 4.05D+00. Add virtual bond connecting atoms C17 and C3 Dist= 4.05D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4079 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3883 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.086 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3884 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.086 calculate D2E/DX2 analytically ! ! R6 R(3,7) 1.0892 calculate D2E/DX2 analytically ! ! R7 R(3,12) 1.5101 calculate D2E/DX2 analytically ! ! R8 R(3,17) 2.1415 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0892 calculate D2E/DX2 analytically ! ! R10 R(4,9) 1.5101 calculate D2E/DX2 analytically ! ! R11 R(4,16) 2.1426 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.1057 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.1113 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5426 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.1113 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.1057 calculate D2E/DX2 analytically ! ! R17 R(15,18) 1.0972 calculate D2E/DX2 analytically ! ! R18 R(15,21) 1.0979 calculate D2E/DX2 analytically ! ! R19 R(15,22) 1.4531 calculate D2E/DX2 analytically ! ! R20 R(15,23) 1.4531 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.3994 calculate D2E/DX2 analytically ! ! R22 R(16,19) 1.0732 calculate D2E/DX2 analytically ! ! R23 R(16,23) 1.4114 calculate D2E/DX2 analytically ! ! R24 R(17,20) 1.0733 calculate D2E/DX2 analytically ! ! R25 R(17,22) 1.4115 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.0471 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.148 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 120.8861 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.0402 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 120.1491 calculate D2E/DX2 analytically ! ! A6 A(3,2,6) 120.8894 calculate D2E/DX2 analytically ! ! A7 A(2,3,7) 120.1217 calculate D2E/DX2 analytically ! ! A8 A(2,3,12) 119.999 calculate D2E/DX2 analytically ! ! A9 A(2,3,17) 97.5496 calculate D2E/DX2 analytically ! ! A10 A(7,3,12) 115.509 calculate D2E/DX2 analytically ! ! A11 A(7,3,17) 98.1008 calculate D2E/DX2 analytically ! ! A12 A(12,3,17) 95.2537 calculate D2E/DX2 analytically ! ! A13 A(1,4,8) 120.1245 calculate D2E/DX2 analytically ! ! A14 A(1,4,9) 120.0128 calculate D2E/DX2 analytically ! ! A15 A(1,4,16) 97.5167 calculate D2E/DX2 analytically ! ! A16 A(8,4,9) 115.5099 calculate D2E/DX2 analytically ! ! A17 A(8,4,16) 98.1173 calculate D2E/DX2 analytically ! ! A18 A(9,4,16) 95.2284 calculate D2E/DX2 analytically ! ! A19 A(4,9,10) 111.0922 calculate D2E/DX2 analytically ! ! A20 A(4,9,11) 107.646 calculate D2E/DX2 analytically ! ! A21 A(4,9,12) 112.8102 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 105.3392 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 110.4173 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 109.2075 calculate D2E/DX2 analytically ! ! A25 A(3,12,9) 112.8086 calculate D2E/DX2 analytically ! ! A26 A(3,12,13) 107.6414 calculate D2E/DX2 analytically ! ! A27 A(3,12,14) 111.0951 calculate D2E/DX2 analytically ! ! A28 A(9,12,13) 109.2071 calculate D2E/DX2 analytically ! ! A29 A(9,12,14) 110.4175 calculate D2E/DX2 analytically ! ! A30 A(13,12,14) 105.3427 calculate D2E/DX2 analytically ! ! A31 A(18,15,21) 116.3559 calculate D2E/DX2 analytically ! ! A32 A(18,15,22) 108.0663 calculate D2E/DX2 analytically ! ! A33 A(18,15,23) 108.0663 calculate D2E/DX2 analytically ! ! A34 A(21,15,22) 108.7156 calculate D2E/DX2 analytically ! ! A35 A(21,15,23) 108.7114 calculate D2E/DX2 analytically ! ! A36 A(22,15,23) 106.4979 calculate D2E/DX2 analytically ! ! A37 A(4,16,17) 107.8518 calculate D2E/DX2 analytically ! ! A38 A(4,16,19) 87.8136 calculate D2E/DX2 analytically ! ! A39 A(4,16,23) 101.9241 calculate D2E/DX2 analytically ! ! A40 A(17,16,19) 131.7632 calculate D2E/DX2 analytically ! ! A41 A(17,16,23) 109.2221 calculate D2E/DX2 analytically ! ! A42 A(19,16,23) 111.5806 calculate D2E/DX2 analytically ! ! A43 A(3,17,16) 107.8718 calculate D2E/DX2 analytically ! ! A44 A(3,17,20) 87.87 calculate D2E/DX2 analytically ! ! A45 A(3,17,22) 101.9194 calculate D2E/DX2 analytically ! ! A46 A(16,17,20) 131.7408 calculate D2E/DX2 analytically ! ! A47 A(16,17,22) 109.2121 calculate D2E/DX2 analytically ! ! A48 A(20,17,22) 111.5708 calculate D2E/DX2 analytically ! ! A49 A(15,22,17) 107.131 calculate D2E/DX2 analytically ! ! A50 A(15,23,16) 107.1292 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) -0.0148 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,6) -169.1295 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,3) 169.1143 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,6) -0.0004 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,8) 169.0586 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,9) -35.4082 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,16) 65.0996 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,8) 0.0134 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,9) 155.5466 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,16) -103.9456 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,7) -169.065 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,12) 35.4488 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,17) -65.1057 calculate D2E/DX2 analytically ! ! D14 D(6,2,3,7) -0.0346 calculate D2E/DX2 analytically ! ! D15 D(6,2,3,12) -155.5207 calculate D2E/DX2 analytically ! ! D16 D(6,2,3,17) 103.9248 calculate D2E/DX2 analytically ! ! D17 D(2,3,12,9) -33.7454 calculate D2E/DX2 analytically ! ! D18 D(2,3,12,13) 86.8013 calculate D2E/DX2 analytically ! ! D19 D(2,3,12,14) -158.347 calculate D2E/DX2 analytically ! ! D20 D(7,3,12,9) 169.6858 calculate D2E/DX2 analytically ! ! D21 D(7,3,12,13) -69.7676 calculate D2E/DX2 analytically ! ! D22 D(7,3,12,14) 45.0842 calculate D2E/DX2 analytically ! ! D23 D(17,3,12,9) 68.1095 calculate D2E/DX2 analytically ! ! D24 D(17,3,12,13) -171.3438 calculate D2E/DX2 analytically ! ! D25 D(17,3,12,14) -56.492 calculate D2E/DX2 analytically ! ! D26 D(2,3,17,16) 57.2427 calculate D2E/DX2 analytically ! ! D27 D(2,3,17,20) -169.2847 calculate D2E/DX2 analytically ! ! D28 D(2,3,17,22) -57.6824 calculate D2E/DX2 analytically ! ! D29 D(7,3,17,16) 179.2612 calculate D2E/DX2 analytically ! ! D30 D(7,3,17,20) -47.2662 calculate D2E/DX2 analytically ! ! D31 D(7,3,17,22) 64.336 calculate D2E/DX2 analytically ! ! D32 D(12,3,17,16) -64.0005 calculate D2E/DX2 analytically ! ! D33 D(12,3,17,20) 69.4721 calculate D2E/DX2 analytically ! ! D34 D(12,3,17,22) -178.9257 calculate D2E/DX2 analytically ! ! D35 D(1,4,9,10) 158.2802 calculate D2E/DX2 analytically ! ! D36 D(1,4,9,11) -86.8712 calculate D2E/DX2 analytically ! ! D37 D(1,4,9,12) 33.68 calculate D2E/DX2 analytically ! ! D38 D(8,4,9,10) -45.1058 calculate D2E/DX2 analytically ! ! D39 D(8,4,9,11) 69.7428 calculate D2E/DX2 analytically ! ! D40 D(8,4,9,12) -169.706 calculate D2E/DX2 analytically ! ! D41 D(16,4,9,10) 56.4764 calculate D2E/DX2 analytically ! ! D42 D(16,4,9,11) 171.325 calculate D2E/DX2 analytically ! ! D43 D(16,4,9,12) -68.1238 calculate D2E/DX2 analytically ! ! D44 D(1,4,16,17) -57.2717 calculate D2E/DX2 analytically ! ! D45 D(1,4,16,19) 169.2595 calculate D2E/DX2 analytically ! ! D46 D(1,4,16,23) 57.659 calculate D2E/DX2 analytically ! ! D47 D(8,4,16,17) -179.2889 calculate D2E/DX2 analytically ! ! D48 D(8,4,16,19) 47.2423 calculate D2E/DX2 analytically ! ! D49 D(8,4,16,23) -64.3582 calculate D2E/DX2 analytically ! ! D50 D(9,4,16,17) 63.9741 calculate D2E/DX2 analytically ! ! D51 D(9,4,16,19) -69.4946 calculate D2E/DX2 analytically ! ! D52 D(9,4,16,23) 178.9049 calculate D2E/DX2 analytically ! ! D53 D(4,9,12,3) 0.0367 calculate D2E/DX2 analytically ! ! D54 D(4,9,12,13) -119.61 calculate D2E/DX2 analytically ! ! D55 D(4,9,12,14) 125.008 calculate D2E/DX2 analytically ! ! D56 D(10,9,12,3) -124.9316 calculate D2E/DX2 analytically ! ! D57 D(10,9,12,13) 115.4216 calculate D2E/DX2 analytically ! ! D58 D(10,9,12,14) 0.0396 calculate D2E/DX2 analytically ! ! D59 D(11,9,12,3) 119.6905 calculate D2E/DX2 analytically ! ! D60 D(11,9,12,13) 0.0438 calculate D2E/DX2 analytically ! ! D61 D(11,9,12,14) -115.3382 calculate D2E/DX2 analytically ! ! D62 D(18,15,22,17) 124.6521 calculate D2E/DX2 analytically ! ! D63 D(21,15,22,17) -108.2234 calculate D2E/DX2 analytically ! ! D64 D(23,15,22,17) 8.7511 calculate D2E/DX2 analytically ! ! D65 D(18,15,23,16) -124.6416 calculate D2E/DX2 analytically ! ! D66 D(21,15,23,16) 108.2367 calculate D2E/DX2 analytically ! ! D67 D(22,15,23,16) -8.7406 calculate D2E/DX2 analytically ! ! D68 D(4,16,17,3) 0.0177 calculate D2E/DX2 analytically ! ! D69 D(4,16,17,20) -103.5957 calculate D2E/DX2 analytically ! ! D70 D(4,16,17,22) 110.0269 calculate D2E/DX2 analytically ! ! D71 D(19,16,17,3) 103.5416 calculate D2E/DX2 analytically ! ! D72 D(19,16,17,20) -0.0718 calculate D2E/DX2 analytically ! ! D73 D(19,16,17,22) -146.4492 calculate D2E/DX2 analytically ! ! D74 D(23,16,17,3) -109.9918 calculate D2E/DX2 analytically ! ! D75 D(23,16,17,20) 146.3949 calculate D2E/DX2 analytically ! ! D76 D(23,16,17,22) 0.0174 calculate D2E/DX2 analytically ! ! D77 D(4,16,23,15) -108.404 calculate D2E/DX2 analytically ! ! D78 D(17,16,23,15) 5.515 calculate D2E/DX2 analytically ! ! D79 D(19,16,23,15) 159.2121 calculate D2E/DX2 analytically ! ! D80 D(3,17,22,15) 108.3927 calculate D2E/DX2 analytically ! ! D81 D(16,17,22,15) -5.5428 calculate D2E/DX2 analytically ! ! D82 D(20,17,22,15) -159.1654 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 0.600603 0.704639 1.452269 2 6 0 0.600063 -0.703303 1.452819 3 6 0 0.989942 -1.356575 0.291417 4 6 0 0.991240 1.356824 0.290582 5 1 0 0.139087 1.250574 2.269826 6 1 0 0.138146 -1.248254 2.270785 7 1 0 0.835264 -2.429976 0.189811 8 1 0 0.837299 2.430236 0.188131 9 6 0 2.081216 0.770626 -0.574699 10 1 0 2.018370 1.155795 -1.609231 11 1 0 3.055041 1.136192 -0.183559 12 6 0 2.080814 -0.771932 -0.573843 13 1 0 3.054152 -1.137565 -0.181552 14 1 0 2.018483 -1.158216 -1.607978 15 6 0 -2.403988 0.000294 0.328127 16 6 0 -0.622542 0.699402 -0.956133 17 6 0 -0.622481 -0.699968 -0.955548 18 1 0 -3.449544 0.000302 -0.004375 19 1 0 -0.294809 1.413943 -1.686786 20 1 0 -0.295478 -1.414797 -1.686288 21 1 0 -2.237651 0.000653 1.413311 22 8 0 -1.749351 -1.164195 -0.243517 23 8 0 -1.749093 1.164329 -0.244238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407942 0.000000 3 C 2.397450 1.388389 0.000000 4 C 1.388330 2.397486 2.713399 0.000000 5 H 1.086021 2.167403 3.381609 2.157513 0.000000 6 H 2.167401 1.086005 2.157588 3.381628 2.498828 7 H 3.387429 2.152187 1.089238 3.791350 4.284574 8 H 2.152151 3.387445 3.791293 1.089223 2.492500 9 C 2.511009 2.911548 2.542837 1.510095 3.477576 10 H 3.403878 3.852790 3.313930 2.169032 4.311354 11 H 2.981013 3.476836 3.271716 2.129029 3.812475 12 C 2.911429 2.510915 1.510127 2.542834 3.993406 13 H 3.476059 2.980320 2.128997 3.271161 4.495561 14 H 3.853015 3.404018 2.169088 3.314391 4.936777 15 C 3.284412 3.283946 3.655298 3.656386 3.435204 16 C 2.701206 3.043911 2.895432 2.142614 3.360161 17 C 3.044082 2.700899 2.141486 2.896089 3.845470 18 H 4.361375 4.360939 4.651628 4.652710 4.428707 19 H 3.340440 3.891098 3.638632 2.359485 3.983683 20 H 3.891723 3.340989 2.359452 3.639442 4.789978 21 H 2.924517 2.923993 3.676693 3.677697 2.818653 22 O 3.448263 2.934233 2.797658 3.761866 3.964114 23 O 2.934369 3.447693 3.760877 2.798662 3.145343 6 7 8 9 10 6 H 0.000000 7 H 2.492568 0.000000 8 H 4.284571 4.860213 0.000000 9 C 3.993517 3.518625 2.209874 0.000000 10 H 4.936519 4.182588 2.499928 1.105695 0.000000 11 H 4.496406 4.217152 2.594433 1.111289 1.762842 12 C 3.477463 2.209903 3.518638 1.542558 2.189077 13 H 3.811732 2.594552 4.216670 2.177696 2.893201 14 H 4.311447 2.499885 4.183084 2.189071 2.314011 15 C 3.434420 4.051925 4.053413 4.639565 4.964453 16 C 3.845128 3.637498 2.536979 2.731460 2.758486 17 C 3.359821 2.535704 3.638288 3.101237 3.293213 18 H 4.427953 4.929862 4.931395 5.613196 5.814534 19 H 4.789270 4.424296 2.414505 2.701127 2.328831 20 H 3.984243 2.414314 4.425032 3.414730 3.459447 21 H 2.817701 4.104597 4.106003 4.816394 5.346385 22 O 3.145064 2.910362 4.449383 4.304237 4.630686 23 O 3.963277 4.448183 2.911853 3.864644 4.007126 11 12 13 14 15 11 H 0.000000 12 C 2.177700 0.000000 13 H 2.273758 1.111291 0.000000 14 H 2.892703 1.105683 1.762875 0.000000 15 C 5.599383 4.639325 5.598731 4.964766 0.000000 16 C 3.783156 3.101468 4.182404 3.294034 2.304696 17 C 4.182298 2.731059 3.782617 2.758686 2.304768 18 H 6.605451 5.612976 6.604861 5.814897 1.097153 19 H 3.682164 3.414715 4.471181 3.460279 3.241437 20 H 4.471210 2.701402 3.682541 2.329460 3.241321 21 H 5.643760 4.816099 5.642899 5.346573 1.097858 22 O 5.327059 3.864343 4.803976 4.007289 1.453052 23 O 4.804600 4.304176 5.326707 4.631267 1.453089 16 17 18 19 20 16 C 0.000000 17 C 1.399370 0.000000 18 H 3.063744 3.063885 0.000000 19 H 1.073234 2.260685 3.844638 0.000000 20 H 2.260516 1.073263 3.844407 2.828740 0.000000 21 H 2.951456 2.951464 1.865079 3.922069 3.922123 22 O 2.291400 1.411500 2.074584 3.293253 2.063525 23 O 1.411407 2.291467 2.074615 2.063539 3.293083 21 22 23 21 H 0.000000 22 O 2.083359 0.000000 23 O 2.083339 2.328524 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 0.600603 0.704639 1.452269 2 6 0 0.600063 -0.703303 1.452819 3 6 0 0.989942 -1.356575 0.291417 4 6 0 0.991240 1.356824 0.290582 5 1 0 0.139087 1.250574 2.269826 6 1 0 0.138146 -1.248254 2.270785 7 1 0 0.835264 -2.429976 0.189811 8 1 0 0.837299 2.430236 0.188131 9 6 0 2.081216 0.770626 -0.574699 10 1 0 2.018370 1.155795 -1.609231 11 1 0 3.055041 1.136192 -0.183559 12 6 0 2.080814 -0.771932 -0.573843 13 1 0 3.054152 -1.137565 -0.181552 14 1 0 2.018483 -1.158216 -1.607978 15 6 0 -2.403988 0.000294 0.328127 16 6 0 -0.622542 0.699402 -0.956133 17 6 0 -0.622481 -0.699968 -0.955548 18 1 0 -3.449544 0.000302 -0.004375 19 1 0 -0.294809 1.413943 -1.686786 20 1 0 -0.295478 -1.414797 -1.686288 21 1 0 -2.237651 0.000653 1.413311 22 8 0 -1.749351 -1.164195 -0.243517 23 8 0 -1.749093 1.164329 -0.244238 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533130 1.0814286 0.9942873 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 658.6008748494 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 9.10D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329173426. 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) = -500.502790874 A.U. after 15 cycles NFock= 15 Conv=0.30D-08 -V/T= 2.0095 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=329008707. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.20D-01 1.21D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 2.25D-02 3.95D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 2.13D-04 2.00D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 5.36D-07 9.20D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 6.80D-10 2.98D-06. 59 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 8.35D-13 9.20D-08. 3 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 8.72D-16 3.59D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 392 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16435 -19.16431 -10.28708 -10.24316 -10.24263 Alpha occ. eigenvalues -- -10.18755 -10.18752 -10.18729 -10.18715 -10.16937 Alpha occ. eigenvalues -- -10.16886 -1.08262 -0.99367 -0.83754 -0.75780 Alpha occ. eigenvalues -- -0.73829 -0.73410 -0.63844 -0.60796 -0.60491 Alpha occ. eigenvalues -- -0.58877 -0.52748 -0.50044 -0.49132 -0.47288 Alpha occ. eigenvalues -- -0.45533 -0.44237 -0.42493 -0.41079 -0.39849 Alpha occ. eigenvalues -- -0.39236 -0.38362 -0.36018 -0.35573 -0.34224 Alpha occ. eigenvalues -- -0.33178 -0.32294 -0.31905 -0.27367 -0.19920 Alpha occ. eigenvalues -- -0.18732 Alpha virt. eigenvalues -- 0.00510 0.01802 0.07794 0.10056 0.10619 Alpha virt. eigenvalues -- 0.11317 0.12915 0.13646 0.14021 0.14520 Alpha virt. eigenvalues -- 0.16555 0.17081 0.17669 0.18568 0.19373 Alpha virt. eigenvalues -- 0.20106 0.20464 0.24239 0.24287 0.24497 Alpha virt. eigenvalues -- 0.30747 0.31137 0.32556 0.35943 0.43198 Alpha virt. eigenvalues -- 0.46480 0.47450 0.49326 0.50302 0.52213 Alpha virt. eigenvalues -- 0.53455 0.53475 0.56332 0.56647 0.57232 Alpha virt. eigenvalues -- 0.58066 0.60219 0.63130 0.64816 0.65667 Alpha virt. eigenvalues -- 0.68539 0.69455 0.71990 0.73728 0.76394 Alpha virt. eigenvalues -- 0.76607 0.78926 0.80246 0.82112 0.82672 Alpha virt. eigenvalues -- 0.83231 0.83318 0.84295 0.84890 0.86848 Alpha virt. eigenvalues -- 0.86987 0.87585 0.87857 0.89255 0.92219 Alpha virt. eigenvalues -- 0.92835 0.92963 0.95236 0.96912 1.02313 Alpha virt. eigenvalues -- 1.04773 1.06964 1.10423 1.12720 1.13630 Alpha virt. eigenvalues -- 1.17156 1.20899 1.21395 1.23385 1.27716 Alpha virt. eigenvalues -- 1.30262 1.35070 1.37197 1.37800 1.40940 Alpha virt. eigenvalues -- 1.41755 1.44788 1.47902 1.55655 1.60160 Alpha virt. eigenvalues -- 1.60212 1.61098 1.65220 1.67928 1.69249 Alpha virt. eigenvalues -- 1.70464 1.71424 1.76481 1.81356 1.84068 Alpha virt. eigenvalues -- 1.84405 1.87430 1.89654 1.91116 1.91384 Alpha virt. eigenvalues -- 1.91684 1.93294 1.93759 1.95457 1.97496 Alpha virt. eigenvalues -- 1.98477 2.01524 2.02019 2.02234 2.04662 Alpha virt. eigenvalues -- 2.06391 2.08324 2.09822 2.15816 2.18577 Alpha virt. eigenvalues -- 2.19183 2.24728 2.25160 2.26399 2.28994 Alpha virt. eigenvalues -- 2.30834 2.32404 2.33480 2.36015 2.38981 Alpha virt. eigenvalues -- 2.39849 2.41652 2.41963 2.45533 2.45805 Alpha virt. eigenvalues -- 2.46402 2.47997 2.48733 2.51258 2.53067 Alpha virt. eigenvalues -- 2.55605 2.56895 2.57182 2.58731 2.59177 Alpha virt. eigenvalues -- 2.61363 2.62277 2.64052 2.69674 2.73210 Alpha virt. eigenvalues -- 2.73550 2.75778 2.76208 2.77371 2.77858 Alpha virt. eigenvalues -- 2.79956 2.84720 2.86184 2.89291 2.92137 Alpha virt. eigenvalues -- 2.96395 2.97687 3.06257 3.09971 3.11277 Alpha virt. eigenvalues -- 3.21657 3.25731 3.25764 3.28149 3.29235 Alpha virt. eigenvalues -- 3.32459 3.34406 3.38647 3.39551 3.47322 Alpha virt. eigenvalues -- 3.52774 3.68839 3.76762 4.06930 4.22722 Alpha virt. eigenvalues -- 4.25998 4.38127 4.42789 4.53420 4.54758 Alpha virt. eigenvalues -- 4.60411 4.70808 4.82270 5.07895 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.837165 0.551302 -0.044803 0.521630 0.378915 -0.048861 2 C 0.551302 4.837552 0.521495 -0.044833 -0.048874 0.378923 3 C -0.044803 0.521495 5.004400 -0.024671 0.005781 -0.048430 4 C 0.521630 -0.044833 -0.024671 5.004305 -0.048431 0.005781 5 H 0.378915 -0.048874 0.005781 -0.048431 0.644224 -0.007765 6 H -0.048861 0.378923 -0.048430 0.005781 -0.007765 0.644207 7 H 0.006851 -0.035720 0.372721 0.000252 -0.000147 -0.007880 8 H -0.035718 0.006851 0.000251 0.372729 -0.007882 -0.000147 9 C -0.029307 -0.027825 -0.040404 0.365576 0.004989 -0.000071 10 H 0.004200 0.000785 0.002124 -0.038671 -0.000184 0.000016 11 H -0.006432 0.002386 0.002227 -0.033621 -0.000014 0.000005 12 C -0.027810 -0.029296 0.365469 -0.040430 -0.000072 0.004987 13 H 0.002392 -0.006443 -0.033606 0.002217 0.000005 -0.000014 14 H 0.000784 0.004203 -0.038654 0.002132 0.000016 -0.000184 15 C -0.000290 -0.000284 0.000280 0.000282 -0.000265 -0.000266 16 C -0.021793 -0.035876 -0.014113 0.160417 0.000473 0.000554 17 C -0.035804 -0.021876 0.160566 -0.014083 0.000555 0.000470 18 H 0.000447 0.000448 -0.000129 -0.000129 -0.000004 -0.000004 19 H 0.000153 0.001377 0.002185 -0.033424 -0.000177 0.000013 20 H 0.001374 0.000166 -0.033461 0.002184 0.000013 -0.000177 21 H -0.000760 -0.000764 0.001389 0.001385 0.001077 0.001079 22 O 0.002966 0.003017 -0.032874 -0.000128 -0.000045 0.000172 23 O 0.003011 0.002984 -0.000133 -0.032814 0.000169 -0.000045 7 8 9 10 11 12 1 C 0.006851 -0.035718 -0.029307 0.004200 -0.006432 -0.027810 2 C -0.035720 0.006851 -0.027825 0.000785 0.002386 -0.029296 3 C 0.372721 0.000251 -0.040404 0.002124 0.002227 0.365469 4 C 0.000252 0.372729 0.365576 -0.038671 -0.033621 -0.040430 5 H -0.000147 -0.007882 0.004989 -0.000184 -0.000014 -0.000072 6 H -0.007880 -0.000147 -0.000071 0.000016 0.000005 0.004987 7 H 0.638529 -0.000004 0.005548 -0.000183 -0.000125 -0.049674 8 H -0.000004 0.638540 -0.049694 -0.001872 -0.001198 0.005548 9 C 0.005548 -0.049694 4.977332 0.366960 0.372300 0.338311 10 H -0.000183 -0.001872 0.366960 0.662866 -0.043000 -0.030949 11 H -0.000125 -0.001198 0.372300 -0.043000 0.644046 -0.035489 12 C -0.049674 0.005548 0.338311 -0.030949 -0.035489 4.977492 13 H -0.001198 -0.000125 -0.035479 0.005078 -0.012785 0.372281 14 H -0.001875 -0.000183 -0.030956 -0.013833 0.005075 0.366959 15 C -0.000111 -0.000111 -0.000023 -0.000011 0.000001 -0.000023 16 C 0.001734 -0.014251 -0.024546 -0.006934 0.002814 -0.012418 17 C -0.014291 0.001727 -0.012399 0.000667 0.000513 -0.024652 18 H 0.000001 0.000001 0.000005 0.000000 0.000000 0.000005 19 H -0.000063 -0.001177 -0.003419 0.008104 -0.000322 0.000168 20 H -0.001186 -0.000063 0.000163 -0.000561 0.000024 -0.003409 21 H -0.000002 -0.000002 -0.000039 -0.000003 0.000002 -0.000039 22 O 0.001619 -0.000021 0.000271 -0.000006 -0.000001 0.000801 23 O -0.000021 0.001613 0.000795 0.000192 -0.000044 0.000273 13 14 15 16 17 18 1 C 0.002392 0.000784 -0.000290 -0.021793 -0.035804 0.000447 2 C -0.006443 0.004203 -0.000284 -0.035876 -0.021876 0.000448 3 C -0.033606 -0.038654 0.000280 -0.014113 0.160566 -0.000129 4 C 0.002217 0.002132 0.000282 0.160417 -0.014083 -0.000129 5 H 0.000005 0.000016 -0.000265 0.000473 0.000555 -0.000004 6 H -0.000014 -0.000184 -0.000266 0.000554 0.000470 -0.000004 7 H -0.001198 -0.001875 -0.000111 0.001734 -0.014291 0.000001 8 H -0.000125 -0.000183 -0.000111 -0.014251 0.001727 0.000001 9 C -0.035479 -0.030956 -0.000023 -0.024546 -0.012399 0.000005 10 H 0.005078 -0.013833 -0.000011 -0.006934 0.000667 0.000000 11 H -0.012785 0.005075 0.000001 0.002814 0.000513 0.000000 12 C 0.372281 0.366959 -0.000023 -0.012418 -0.024652 0.000005 13 H 0.644023 -0.042980 0.000001 0.000512 0.002819 0.000000 14 H -0.042980 0.662822 -0.000011 0.000667 -0.006920 0.000000 15 C 0.000001 -0.000011 4.552312 -0.051616 -0.051629 0.366013 16 C 0.000512 0.000667 -0.051616 4.871734 0.469828 0.003987 17 C 0.002819 -0.006920 -0.051629 0.469828 4.871940 0.003994 18 H 0.000000 0.000000 0.366013 0.003987 0.003994 0.652127 19 H 0.000024 -0.000560 0.005376 0.380611 -0.040083 0.000056 20 H -0.000322 0.008098 0.005373 -0.040071 0.380604 0.000057 21 H 0.000002 -0.000003 0.372105 0.003627 0.003620 -0.061513 22 O -0.000044 0.000192 0.249513 -0.036898 0.222162 -0.037271 23 O -0.000001 -0.000006 0.249459 0.222214 -0.036903 -0.037263 19 20 21 22 23 1 C 0.000153 0.001374 -0.000760 0.002966 0.003011 2 C 0.001377 0.000166 -0.000764 0.003017 0.002984 3 C 0.002185 -0.033461 0.001389 -0.032874 -0.000133 4 C -0.033424 0.002184 0.001385 -0.000128 -0.032814 5 H -0.000177 0.000013 0.001077 -0.000045 0.000169 6 H 0.000013 -0.000177 0.001079 0.000172 -0.000045 7 H -0.000063 -0.001186 -0.000002 0.001619 -0.000021 8 H -0.001177 -0.000063 -0.000002 -0.000021 0.001613 9 C -0.003419 0.000163 -0.000039 0.000271 0.000795 10 H 0.008104 -0.000561 -0.000003 -0.000006 0.000192 11 H -0.000322 0.000024 0.000002 -0.000001 -0.000044 12 C 0.000168 -0.003409 -0.000039 0.000801 0.000273 13 H 0.000024 -0.000322 0.000002 -0.000044 -0.000001 14 H -0.000560 0.008098 -0.000003 0.000192 -0.000006 15 C 0.005376 0.005373 0.372105 0.249513 0.249459 16 C 0.380611 -0.040071 0.003627 -0.036898 0.222214 17 C -0.040083 0.380604 0.003620 0.222162 -0.036903 18 H 0.000056 0.000057 -0.061513 -0.037271 -0.037263 19 H 0.592106 -0.001580 -0.000342 0.002067 -0.033627 20 H -0.001580 0.592161 -0.000342 -0.033633 0.002067 21 H -0.000342 -0.000342 0.656593 -0.044561 -0.044557 22 O 0.002067 -0.033633 -0.044561 8.254225 -0.040779 23 O -0.033627 0.002067 -0.044557 -0.040779 8.254097 Mulliken charges: 1 1 C -0.059610 2 C -0.059698 3 C -0.127612 4 C -0.127657 5 H 0.077642 6 H 0.077636 7 H 0.085224 8 H 0.085188 9 C -0.178086 10 H 0.085216 11 H 0.103638 12 C -0.178031 13 H 0.103642 14 H 0.085217 15 C 0.303926 16 C 0.139342 17 C 0.139174 18 H 0.109170 19 H 0.122534 20 H 0.122522 21 H 0.112049 22 O -0.510745 23 O -0.510682 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018032 2 C 0.017937 3 C -0.042388 4 C -0.042469 9 C 0.010768 12 C 0.010829 15 C 0.525145 16 C 0.261876 17 C 0.261696 22 O -0.510745 23 O -0.510682 APT charges: 1 1 C -0.465487 2 C -0.465542 3 C -0.464491 4 C -0.464468 5 H 0.459106 6 H 0.459062 7 H 0.438692 8 H 0.438796 9 C -0.885154 10 H 0.373592 11 H 0.536423 12 C -0.885153 13 H 0.536279 14 H 0.373761 15 C -0.458036 16 C -0.315512 17 C -0.315671 18 H 0.612563 19 H 0.451454 20 H 0.451588 21 H 0.270585 22 O -0.341294 23 O -0.341093 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.006381 2 C -0.006481 3 C -0.025799 4 C -0.025672 9 C 0.024861 12 C 0.024887 15 C 0.425112 16 C 0.135943 17 C 0.135917 22 O -0.341294 23 O -0.341093 Electronic spatial extent (au): = 1410.9089 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4524 Y= 0.0001 Z= -0.6675 Tot= 0.8064 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.5637 YY= -66.3126 ZZ= -62.8132 XY= -0.0014 XZ= -3.8591 YZ= 0.0021 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0005 YY= -1.7494 ZZ= 1.7500 XY= -0.0014 XZ= -3.8591 YZ= 0.0021 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -26.3098 YYY= -0.0005 ZZZ= -3.1576 XYY= 4.4025 XXY= 0.0061 XXZ= 2.2294 XZZ= -9.7455 YZZ= 0.0026 YYZ= -2.9912 XYZ= -0.0049 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -947.5565 YYYY= -455.7568 ZZZZ= -374.9821 XXXY= -0.0200 XXXZ= -9.6099 YYYX= 0.0091 YYYZ= 0.0042 ZZZX= -10.5034 ZZZY= 0.0024 XXYY= -266.5256 XXZZ= -239.5343 YYZZ= -133.5065 XXYZ= -0.0002 YYXZ= -2.6785 ZZXY= 0.0004 N-N= 6.586008748494D+02 E-N=-2.482313915240D+03 KE= 4.958065551169D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 160.687 0.017 175.872 16.428 -0.019 167.675 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 0.004697499 -0.015113520 0.013839292 2 6 0.004701534 0.015115783 0.013820992 3 6 -0.010721313 0.001151107 -0.018173112 4 6 -0.010723003 -0.001166177 -0.018157525 5 1 -0.001192147 0.000121570 -0.000527941 6 1 -0.001197846 -0.000125306 -0.000524097 7 1 0.001747947 0.000289805 0.003665460 8 1 0.001735960 -0.000282043 0.003657907 9 6 0.014238049 0.008974982 -0.000345621 10 1 -0.000663961 0.000047362 0.005430741 11 1 -0.006177664 -0.002659634 -0.003895838 12 6 0.014243490 -0.008986945 -0.000315280 13 1 -0.006176981 0.002658246 -0.003905608 14 1 -0.000669671 -0.000040121 0.005428344 15 6 0.022394608 -0.000016941 -0.020997058 16 6 -0.004616704 0.014879399 0.019932925 17 6 -0.004623594 -0.014840428 0.019956541 18 1 -0.000797686 0.000003689 0.007562568 19 1 -0.000045551 -0.004255543 -0.011466770 20 1 -0.000026887 0.004249591 -0.011452979 21 1 -0.008360853 0.000001038 -0.002545217 22 8 -0.003893372 0.018073209 -0.000496864 23 8 -0.003871855 -0.018079123 -0.000490861 ------------------------------------------------------------------- Cartesian Forces: Max 0.022394608 RMS 0.009247043 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015171479 RMS 0.003562320 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 --- -0.04150 0.00021 0.00189 0.00241 0.00407 Eigenvalues --- 0.01336 0.01400 0.01493 0.01571 0.02273 Eigenvalues --- 0.02364 0.02510 0.02868 0.03305 0.03470 Eigenvalues --- 0.03553 0.03984 0.04272 0.04618 0.05130 Eigenvalues --- 0.05138 0.05478 0.07109 0.07204 0.07367 Eigenvalues --- 0.07575 0.07775 0.08408 0.09211 0.09436 Eigenvalues --- 0.09545 0.10027 0.10479 0.10881 0.11689 Eigenvalues --- 0.11740 0.12639 0.14490 0.18558 0.19079 Eigenvalues --- 0.23532 0.25293 0.25726 0.26072 0.28468 Eigenvalues --- 0.29688 0.29920 0.30245 0.31297 0.31681 Eigenvalues --- 0.32044 0.32541 0.33698 0.35080 0.35085 Eigenvalues --- 0.35790 0.35867 0.37343 0.38572 0.38936 Eigenvalues --- 0.41351 0.41584 0.43708 Eigenvectors required to have negative eigenvalues: R8 R11 D73 D75 D82 1 0.55297 0.55257 -0.18527 0.18524 -0.14127 D79 R21 D12 D6 D15 1 0.14118 -0.13196 -0.12202 0.12196 -0.12059 RFO step: Lambda0=4.002511022D-03 Lambda=-1.19907377D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.751 Iteration 1 RMS(Cart)= 0.03932380 RMS(Int)= 0.00050298 Iteration 2 RMS(Cart)= 0.00049814 RMS(Int)= 0.00016633 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00016633 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66063 -0.01170 0.00000 0.00195 0.00166 2.66229 R2 2.62356 0.01169 0.00000 -0.00425 -0.00439 2.61917 R3 2.05228 0.00017 0.00000 0.00087 0.00087 2.05315 R4 2.62368 0.01169 0.00000 -0.00429 -0.00443 2.61924 R5 2.05225 0.00018 0.00000 0.00089 0.00089 2.05314 R6 2.05836 -0.00088 0.00000 -0.00170 -0.00170 2.05666 R7 2.85373 0.00340 0.00000 0.00528 0.00523 2.85896 R8 4.04682 0.00099 0.00000 0.18243 0.18255 4.22938 R9 2.05833 -0.00087 0.00000 -0.00168 -0.00168 2.05665 R10 2.85367 0.00340 0.00000 0.00530 0.00526 2.85892 R11 4.04895 0.00099 0.00000 0.18212 0.18224 4.23120 R12 2.08946 -0.00503 0.00000 -0.01145 -0.01145 2.07801 R13 2.10003 -0.00766 0.00000 -0.01893 -0.01893 2.08110 R14 2.91501 0.00312 0.00000 0.01820 0.01807 2.93308 R15 2.10003 -0.00766 0.00000 -0.01893 -0.01893 2.08110 R16 2.08944 -0.00503 0.00000 -0.01144 -0.01144 2.07800 R17 2.07332 -0.00153 0.00000 0.00263 0.00263 2.07595 R18 2.07465 -0.00378 0.00000 -0.00157 -0.00157 2.07308 R19 2.74587 -0.01517 0.00000 -0.04344 -0.04324 2.70263 R20 2.74594 -0.01516 0.00000 -0.04343 -0.04323 2.70271 R21 2.64443 0.00232 0.00000 -0.02251 -0.02235 2.62208 R22 2.02812 0.00496 0.00000 0.00834 0.00834 2.03645 R23 2.66717 -0.00871 0.00000 -0.03094 -0.03102 2.63615 R24 2.02817 0.00496 0.00000 0.00832 0.00832 2.03649 R25 2.66735 -0.00869 0.00000 -0.03095 -0.03104 2.63631 A1 2.06031 -0.00027 0.00000 0.00495 0.00480 2.06511 A2 2.09698 0.00014 0.00000 -0.00187 -0.00198 2.09500 A3 2.10986 -0.00013 0.00000 -0.00767 -0.00775 2.10211 A4 2.06019 -0.00027 0.00000 0.00497 0.00481 2.06500 A5 2.09700 0.00014 0.00000 -0.00187 -0.00198 2.09501 A6 2.10992 -0.00013 0.00000 -0.00768 -0.00775 2.10217 A7 2.09652 -0.00073 0.00000 -0.00768 -0.00783 2.08869 A8 2.09438 0.00000 0.00000 0.00533 0.00549 2.09986 A9 1.70256 0.00246 0.00000 0.00325 0.00326 1.70582 A10 2.01601 -0.00077 0.00000 0.00438 0.00437 2.02039 A11 1.71218 0.00003 0.00000 0.00373 0.00392 1.71610 A12 1.66249 0.00107 0.00000 -0.01194 -0.01210 1.65039 A13 2.09657 -0.00072 0.00000 -0.00769 -0.00784 2.08873 A14 2.09462 0.00000 0.00000 0.00529 0.00545 2.10007 A15 1.70199 0.00247 0.00000 0.00336 0.00337 1.70535 A16 2.01603 -0.00076 0.00000 0.00438 0.00437 2.02040 A17 1.71247 0.00002 0.00000 0.00369 0.00388 1.71635 A18 1.66205 0.00107 0.00000 -0.01189 -0.01205 1.65000 A19 1.93892 -0.00145 0.00000 -0.00824 -0.00817 1.93076 A20 1.87878 0.00162 0.00000 0.00268 0.00274 1.88152 A21 1.96891 -0.00146 0.00000 -0.00027 -0.00047 1.96844 A22 1.83852 -0.00054 0.00000 -0.00066 -0.00069 1.83782 A23 1.92714 0.00169 0.00000 0.00949 0.00948 1.93662 A24 1.90603 0.00024 0.00000 -0.00319 -0.00306 1.90297 A25 1.96888 -0.00146 0.00000 -0.00025 -0.00045 1.96843 A26 1.87870 0.00161 0.00000 0.00268 0.00274 1.88143 A27 1.93898 -0.00144 0.00000 -0.00825 -0.00818 1.93080 A28 1.90602 0.00025 0.00000 -0.00318 -0.00305 1.90298 A29 1.92715 0.00168 0.00000 0.00947 0.00946 1.93661 A30 1.83858 -0.00054 0.00000 -0.00066 -0.00069 1.83788 A31 2.03079 -0.00760 0.00000 -0.07488 -0.07479 1.95600 A32 1.88611 0.00087 0.00000 0.01929 0.01889 1.90500 A33 1.88611 0.00086 0.00000 0.01927 0.01887 1.90499 A34 1.89744 0.00175 0.00000 0.01570 0.01540 1.91285 A35 1.89737 0.00175 0.00000 0.01570 0.01540 1.91277 A36 1.85874 0.00328 0.00000 0.01157 0.01148 1.87022 A37 1.88237 -0.00064 0.00000 -0.00888 -0.00866 1.87371 A38 1.53264 0.00216 0.00000 0.00144 0.00054 1.53318 A39 1.77891 0.00560 0.00000 0.01745 0.01736 1.79627 A40 2.29970 -0.00325 0.00000 -0.04033 -0.04041 2.25929 A41 1.90629 -0.00308 0.00000 -0.00155 -0.00163 1.90466 A42 1.94745 0.00317 0.00000 0.04047 0.04060 1.98805 A43 1.88272 -0.00062 0.00000 -0.00888 -0.00866 1.87406 A44 1.53362 0.00215 0.00000 0.00121 0.00031 1.53393 A45 1.77883 0.00560 0.00000 0.01745 0.01735 1.79618 A46 2.29931 -0.00326 0.00000 -0.04023 -0.04032 2.25899 A47 1.90611 -0.00308 0.00000 -0.00151 -0.00159 1.90452 A48 1.94728 0.00317 0.00000 0.04048 0.04061 1.98789 A49 1.86979 0.00139 0.00000 -0.00246 -0.00246 1.86733 A50 1.86976 0.00140 0.00000 -0.00244 -0.00244 1.86731 D1 -0.00026 0.00000 0.00000 0.00009 0.00009 -0.00016 D2 -2.95187 0.00149 0.00000 0.02771 0.02784 -2.92403 D3 2.95160 -0.00149 0.00000 -0.02758 -0.02771 2.92389 D4 -0.00001 0.00000 0.00000 0.00003 0.00003 0.00003 D5 2.95063 0.00064 0.00000 0.01089 0.01083 2.96146 D6 -0.61799 -0.00351 0.00000 0.01722 0.01719 -0.60080 D7 1.13620 -0.00073 0.00000 0.00653 0.00633 1.14253 D8 0.00023 0.00211 0.00000 0.03810 0.03810 0.03833 D9 2.71480 -0.00204 0.00000 0.04444 0.04445 2.75925 D10 -1.81419 0.00074 0.00000 0.03375 0.03359 -1.78060 D11 -2.95074 -0.00065 0.00000 -0.01090 -0.01085 -2.96159 D12 0.61870 0.00351 0.00000 -0.01737 -0.01733 0.60137 D13 -1.13631 0.00074 0.00000 -0.00657 -0.00636 -1.14267 D14 -0.00060 -0.00212 0.00000 -0.03805 -0.03805 -0.03865 D15 -2.71435 0.00204 0.00000 -0.04452 -0.04453 -2.75888 D16 1.81383 -0.00073 0.00000 -0.03372 -0.03356 1.78027 D17 -0.58897 -0.00298 0.00000 0.01809 0.01801 -0.57096 D18 1.51497 -0.00248 0.00000 0.01577 0.01578 1.53074 D19 -2.76368 -0.00298 0.00000 0.01215 0.01219 -2.75149 D20 2.96158 0.00100 0.00000 0.01478 0.01467 2.97625 D21 -1.21767 0.00149 0.00000 0.01247 0.01244 -1.20524 D22 0.78687 0.00100 0.00000 0.00884 0.00885 0.79571 D23 1.18874 0.00057 0.00000 0.01579 0.01559 1.20432 D24 -2.99051 0.00106 0.00000 0.01347 0.01335 -2.97716 D25 -0.98597 0.00057 0.00000 0.00985 0.00976 -0.97621 D26 0.99907 -0.00062 0.00000 -0.00381 -0.00370 0.99537 D27 -2.95457 -0.00342 0.00000 -0.04907 -0.04902 -3.00359 D28 -1.00675 0.00052 0.00000 -0.00664 -0.00640 -1.01315 D29 3.12870 -0.00075 0.00000 -0.01006 -0.01005 3.11865 D30 -0.82495 -0.00355 0.00000 -0.05532 -0.05537 -0.88032 D31 1.12288 0.00039 0.00000 -0.01289 -0.01275 1.11013 D32 -1.11702 -0.00131 0.00000 -0.00737 -0.00739 -1.12441 D33 1.21252 -0.00411 0.00000 -0.05263 -0.05271 1.15981 D34 -3.12284 -0.00017 0.00000 -0.01020 -0.01009 -3.13293 D35 2.76251 0.00298 0.00000 -0.01207 -0.01211 2.75040 D36 -1.51619 0.00249 0.00000 -0.01569 -0.01569 -1.53188 D37 0.58783 0.00298 0.00000 -0.01803 -0.01795 0.56988 D38 -0.78724 -0.00100 0.00000 -0.00889 -0.00889 -0.79614 D39 1.21724 -0.00149 0.00000 -0.01250 -0.01247 1.20477 D40 -2.96193 -0.00100 0.00000 -0.01484 -0.01473 -2.97666 D41 0.98570 -0.00058 0.00000 -0.00991 -0.00983 0.97587 D42 2.99018 -0.00107 0.00000 -0.01353 -0.01341 2.97677 D43 -1.18899 -0.00058 0.00000 -0.01587 -0.01567 -1.20465 D44 -0.99958 0.00063 0.00000 0.00385 0.00375 -0.99584 D45 2.95414 0.00342 0.00000 0.04908 0.04904 3.00317 D46 1.00634 -0.00052 0.00000 0.00663 0.00640 1.01274 D47 -3.12918 0.00076 0.00000 0.01010 0.01009 -3.11909 D48 0.82453 0.00355 0.00000 0.05534 0.05538 0.87991 D49 -1.12326 -0.00039 0.00000 0.01289 0.01274 -1.11052 D50 1.11656 0.00132 0.00000 0.00741 0.00743 1.12399 D51 -1.21291 0.00411 0.00000 0.05264 0.05272 -1.16019 D52 3.12248 0.00017 0.00000 0.01020 0.01008 3.13256 D53 0.00064 0.00000 0.00000 -0.00002 -0.00002 0.00062 D54 -2.08759 -0.00126 0.00000 -0.00106 -0.00110 -2.08869 D55 2.18180 -0.00170 0.00000 -0.00375 -0.00382 2.17798 D56 -2.18047 0.00170 0.00000 0.00370 0.00377 -2.17670 D57 2.01449 0.00043 0.00000 0.00266 0.00269 2.01718 D58 0.00069 0.00000 0.00000 -0.00003 -0.00003 0.00066 D59 2.08899 0.00126 0.00000 0.00101 0.00105 2.09004 D60 0.00076 0.00000 0.00000 -0.00003 -0.00003 0.00073 D61 -2.01303 -0.00043 0.00000 -0.00272 -0.00275 -2.01578 D62 2.17559 0.00390 0.00000 0.01864 0.01892 2.19451 D63 -1.88885 -0.00385 0.00000 -0.05141 -0.05163 -1.94048 D64 0.15274 0.00081 0.00000 -0.01897 -0.01897 0.13377 D65 -2.17541 -0.00389 0.00000 -0.01866 -0.01894 -2.19435 D66 1.88909 0.00385 0.00000 0.05140 0.05162 1.94071 D67 -0.15255 -0.00081 0.00000 0.01896 0.01895 -0.13360 D68 0.00031 0.00000 0.00000 -0.00003 -0.00003 0.00028 D69 -1.80809 -0.00071 0.00000 0.02911 0.02875 -1.77934 D70 1.92033 0.00474 0.00000 0.01514 0.01508 1.93541 D71 1.80714 0.00072 0.00000 -0.02880 -0.02845 1.77870 D72 -0.00125 0.00001 0.00000 0.00033 0.00033 -0.00092 D73 -2.55602 0.00546 0.00000 -0.01363 -0.01334 -2.56936 D74 -1.91972 -0.00473 0.00000 -0.01518 -0.01512 -1.93484 D75 2.55507 -0.00544 0.00000 0.01395 0.01366 2.56873 D76 0.00030 0.00000 0.00000 -0.00002 -0.00002 0.00029 D77 -1.89201 -0.00056 0.00000 -0.01041 -0.01049 -1.90250 D78 0.09625 0.00019 0.00000 -0.01272 -0.01263 0.08363 D79 2.77878 -0.00593 0.00000 -0.02828 -0.02839 2.75039 D80 1.89181 0.00057 0.00000 0.01045 0.01053 1.90234 D81 -0.09674 -0.00020 0.00000 0.01275 0.01265 -0.08409 D82 -2.77796 0.00593 0.00000 0.02807 0.02817 -2.74979 Item Value Threshold Converged? Maximum Force 0.015171 0.000450 NO RMS Force 0.003562 0.000300 NO Maximum Displacement 0.191360 0.001800 NO RMS Displacement 0.039273 0.001200 NO Predicted change in Energy=-4.149594D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.657009 0.705053 1.484918 2 6 0 0.656463 -0.703768 1.485469 3 6 0 1.031231 -1.361815 0.324590 4 6 0 1.032445 1.362016 0.323687 5 1 0 0.181631 1.249360 2.296206 6 1 0 0.180648 -1.247084 2.297156 7 1 0 0.879860 -2.436372 0.241549 8 1 0 0.881795 2.436605 0.239811 9 6 0 2.098588 0.775398 -0.575208 10 1 0 2.002207 1.168203 -1.597761 11 1 0 3.076067 1.134500 -0.216901 12 6 0 2.098225 -0.776723 -0.574323 13 1 0 3.075270 -1.135876 -0.214895 14 1 0 2.002339 -1.170632 -1.596490 15 6 0 -2.442273 0.000305 0.278870 16 6 0 -0.672706 0.693531 -0.964312 17 6 0 -0.672671 -0.694012 -0.963743 18 1 0 -3.494682 0.000333 -0.036153 19 1 0 -0.318725 1.377942 -1.717703 20 1 0 -0.319256 -1.378786 -1.717100 21 1 0 -2.338914 0.000668 1.371017 22 8 0 -1.790016 -1.150734 -0.264328 23 8 0 -1.789752 1.150917 -0.265025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408821 0.000000 3 C 2.399656 1.386044 0.000000 4 C 1.386005 2.399700 2.723831 0.000000 5 H 1.086482 2.167364 3.380433 2.151141 0.000000 6 H 2.167369 1.086475 2.151203 3.380464 2.496444 7 H 3.385879 2.144565 1.088339 3.802339 4.277120 8 H 2.144550 3.385909 3.802304 1.088335 2.475589 9 C 2.515396 2.917883 2.552756 1.512876 3.484879 10 H 3.395140 3.849884 3.322531 2.161010 4.299309 11 H 2.988720 3.483069 3.272026 2.126120 3.834925 12 C 2.917745 2.515302 1.512896 2.552747 4.002285 13 H 3.482294 2.988074 2.126073 3.271494 4.513106 14 H 3.850088 3.395263 2.161052 3.322963 4.931979 15 C 3.399526 3.399082 3.731312 3.732282 3.537607 16 C 2.786934 3.117781 2.964644 2.239052 3.416111 17 C 3.117912 2.786634 2.238089 2.965156 3.890218 18 H 4.477369 4.476951 4.740197 4.741155 4.529376 19 H 3.414911 3.942691 3.674181 2.448098 4.047018 20 H 3.943146 3.415278 2.447978 3.674766 4.823346 21 H 3.079722 3.079222 3.782757 3.783680 2.961142 22 O 3.534366 3.040859 2.889777 3.824390 4.025442 23 O 3.041009 3.533843 3.823534 2.890665 3.233566 6 7 8 9 10 6 H 0.000000 7 H 2.475646 0.000000 8 H 4.277130 4.872978 0.000000 9 C 4.002424 3.530985 2.214599 0.000000 10 H 4.931740 4.199486 2.498167 1.099636 0.000000 11 H 4.513964 4.217182 2.592082 1.101273 1.749596 12 C 3.484786 2.214609 3.531005 1.552121 2.199859 13 H 3.834267 2.592191 4.216718 2.176397 2.893538 14 H 4.299404 2.498088 4.199974 2.199844 2.338835 15 C 3.536831 4.120116 4.121470 4.685044 4.963782 16 C 3.889907 3.696059 2.627678 2.799674 2.789575 17 C 3.415773 2.626576 3.696711 3.160697 3.320360 18 H 4.528624 5.015104 5.016486 5.672387 5.832523 19 H 4.822782 4.452445 2.528611 2.740758 2.333474 20 H 4.047407 2.528374 4.453003 3.433715 3.448273 21 H 2.960205 4.192299 4.193613 4.907079 5.387218 22 O 3.233265 3.006163 4.501304 4.350617 4.640739 23 O 4.024632 4.500232 3.007494 3.918726 4.019382 11 12 13 14 15 11 H 0.000000 12 C 2.176396 0.000000 13 H 2.270377 1.101271 0.000000 14 H 2.893059 1.099628 1.749627 0.000000 15 C 5.655463 4.684851 5.654909 4.964136 0.000000 16 C 3.847905 3.160980 4.237415 3.321237 2.270998 17 C 4.237247 2.799348 3.847477 2.789841 2.271047 18 H 6.670363 5.672218 6.669872 5.832928 1.098546 19 H 3.719715 3.433882 4.482958 3.449240 3.223918 20 H 4.482792 2.740918 3.720005 2.334026 3.223816 21 H 5.755786 4.906821 5.755019 5.387441 1.097028 22 O 5.376179 3.918468 4.865560 4.019577 1.430173 23 O 4.866084 4.350612 5.375907 4.641373 1.430214 16 17 18 19 20 16 C 0.000000 17 C 1.387544 0.000000 18 H 3.050500 3.050621 0.000000 19 H 1.077645 2.233099 3.848652 0.000000 20 H 2.232961 1.077666 3.848491 2.756729 0.000000 21 H 2.951283 2.951280 1.820969 3.939320 3.939338 22 O 2.267084 1.395075 2.069519 3.266680 2.079828 23 O 1.394989 2.267122 2.069544 2.079840 3.266539 21 22 23 21 H 0.000000 22 O 2.073975 0.000000 23 O 2.073955 2.301651 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 0.700671 0.704956 1.465065 2 6 0 0.700173 -0.703865 1.465525 3 6 0 1.041503 -1.361816 0.294324 4 6 0 1.042627 1.362015 0.293593 5 1 0 0.248748 1.249191 2.289697 6 1 0 0.247850 -1.247253 2.290486 7 1 0 0.887837 -2.436370 0.215579 8 1 0 0.889609 2.436607 0.214153 9 6 0 2.082561 0.775491 -0.635559 10 1 0 1.956879 1.168370 -1.654897 11 1 0 3.069907 1.134591 -0.305411 12 6 0 2.082259 -0.776630 -0.634781 13 1 0 3.069221 -1.135785 -0.303554 14 1 0 1.957101 -1.170465 -1.653806 15 6 0 -2.431915 0.000219 0.348362 16 6 0 -0.698752 0.693583 -0.945015 17 6 0 -0.698669 -0.693960 -0.944552 18 1 0 -3.492927 0.000245 0.063657 19 1 0 -0.366543 1.378060 -1.708198 20 1 0 -0.366993 -1.378669 -1.707788 21 1 0 -2.297271 0.000503 1.437096 22 8 0 -1.795481 -1.150762 -0.213409 23 8 0 -1.795290 1.150888 -0.213940 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9383229 1.0403758 0.9659187 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 653.9567424152 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 9.77D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "H:\Comp Labs Y3\Exercises\endo3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999904 -0.000040 -0.013846 -0.000010 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=329173426. 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) = -500.506942945 A.U. after 13 cycles NFock= 13 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 0.002818579 -0.004568044 0.004868322 2 6 0.002815080 0.004569200 0.004862180 3 6 -0.004422979 0.000569712 -0.006659660 4 6 -0.004428452 -0.000578621 -0.006656765 5 1 -0.000810739 -0.000015995 -0.000393137 6 1 -0.000813190 0.000015255 -0.000392786 7 1 0.000917156 -0.000049601 0.001934701 8 1 0.000912376 0.000051784 0.001931949 9 6 0.004653090 0.002824311 0.000142970 10 1 -0.000390646 -0.000004126 0.001472755 11 1 -0.001565229 -0.000622915 -0.001114056 12 6 0.004655352 -0.002827138 0.000152111 13 1 -0.001564759 0.000622345 -0.001117422 14 1 -0.000392867 0.000006291 0.001471948 15 6 0.005729982 -0.000004141 -0.006410229 16 6 -0.000585901 0.006622917 0.006661609 17 6 -0.000604469 -0.006607195 0.006665453 18 1 -0.000525270 0.000001125 0.002456652 19 1 -0.000006551 -0.002548829 -0.004456771 20 1 0.000008250 0.002545401 -0.004448277 21 1 -0.002890490 0.000000391 -0.000576266 22 8 -0.001757360 0.004334526 -0.000199103 23 8 -0.001750961 -0.004336654 -0.000196177 ------------------------------------------------------------------- Cartesian Forces: Max 0.006665453 RMS 0.003136469 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003743636 RMS 0.001147778 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 --- -0.04014 0.00021 0.00188 0.00249 0.00407 Eigenvalues --- 0.01336 0.01398 0.01493 0.01575 0.02271 Eigenvalues --- 0.02363 0.02510 0.02847 0.03232 0.03470 Eigenvalues --- 0.03552 0.03984 0.04265 0.04617 0.05129 Eigenvalues --- 0.05136 0.05432 0.07107 0.07208 0.07367 Eigenvalues --- 0.07572 0.07789 0.08408 0.09180 0.09435 Eigenvalues --- 0.09510 0.10005 0.10477 0.10879 0.11685 Eigenvalues --- 0.11734 0.12636 0.14488 0.18555 0.19056 Eigenvalues --- 0.23530 0.25305 0.25726 0.26065 0.28473 Eigenvalues --- 0.29688 0.29917 0.30247 0.31297 0.31682 Eigenvalues --- 0.32006 0.32541 0.33698 0.35080 0.35085 Eigenvalues --- 0.35790 0.35867 0.37432 0.38572 0.38937 Eigenvalues --- 0.41348 0.41600 0.43689 Eigenvectors required to have negative eigenvalues: R8 R11 D73 D75 D82 1 0.55981 0.55944 -0.17849 0.17845 -0.14491 D79 R21 D12 D6 D15 1 0.14487 -0.12735 -0.11986 0.11981 -0.11641 RFO step: Lambda0=5.324606126D-04 Lambda=-2.32309037D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03425894 RMS(Int)= 0.00046235 Iteration 2 RMS(Cart)= 0.00050840 RMS(Int)= 0.00009376 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00009376 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66229 -0.00345 0.00000 0.00301 0.00291 2.66519 R2 2.61917 0.00374 0.00000 -0.00416 -0.00421 2.61496 R3 2.05315 0.00005 0.00000 0.00040 0.00040 2.05355 R4 2.61924 0.00374 0.00000 -0.00425 -0.00430 2.61494 R5 2.05314 0.00005 0.00000 0.00041 0.00041 2.05355 R6 2.05666 -0.00023 0.00000 -0.00038 -0.00038 2.05628 R7 2.85896 0.00113 0.00000 0.00278 0.00277 2.86173 R8 4.22938 0.00092 0.00000 0.10746 0.10750 4.33688 R9 2.05665 -0.00022 0.00000 -0.00037 -0.00037 2.05628 R10 2.85892 0.00113 0.00000 0.00283 0.00282 2.86174 R11 4.23120 0.00091 0.00000 0.10595 0.10598 4.33718 R12 2.07801 -0.00134 0.00000 -0.00412 -0.00412 2.07389 R13 2.08110 -0.00196 0.00000 -0.00652 -0.00652 2.07458 R14 2.93308 0.00099 0.00000 0.00979 0.00977 2.94285 R15 2.08110 -0.00196 0.00000 -0.00651 -0.00651 2.07459 R16 2.07800 -0.00134 0.00000 -0.00412 -0.00412 2.07388 R17 2.07595 -0.00020 0.00000 0.00265 0.00265 2.07860 R18 2.07308 -0.00084 0.00000 0.00084 0.00084 2.07392 R19 2.70263 -0.00343 0.00000 -0.01134 -0.01130 2.69133 R20 2.70271 -0.00343 0.00000 -0.01142 -0.01138 2.69133 R21 2.62208 0.00182 0.00000 -0.00942 -0.00935 2.61272 R22 2.03645 0.00149 0.00000 0.00425 0.00425 2.04070 R23 2.63615 -0.00135 0.00000 -0.01115 -0.01117 2.62498 R24 2.03649 0.00149 0.00000 0.00421 0.00421 2.04070 R25 2.63631 -0.00134 0.00000 -0.01131 -0.01133 2.62498 A1 2.06511 -0.00010 0.00000 0.00303 0.00298 2.06809 A2 2.09500 0.00005 0.00000 -0.00305 -0.00324 2.09176 A3 2.10211 -0.00008 0.00000 -0.00568 -0.00584 2.09628 A4 2.06500 -0.00010 0.00000 0.00312 0.00307 2.06807 A5 2.09501 0.00005 0.00000 -0.00308 -0.00325 2.09176 A6 2.10217 -0.00008 0.00000 -0.00571 -0.00586 2.09630 A7 2.08869 -0.00031 0.00000 -0.00991 -0.01001 2.07868 A8 2.09986 -0.00012 0.00000 0.00273 0.00279 2.10265 A9 1.70582 0.00109 0.00000 0.00264 0.00266 1.70849 A10 2.02039 -0.00019 0.00000 0.00425 0.00428 2.02467 A11 1.71610 0.00007 0.00000 0.01366 0.01375 1.72985 A12 1.65039 0.00033 0.00000 -0.00878 -0.00886 1.64154 A13 2.08873 -0.00031 0.00000 -0.00997 -0.01007 2.07866 A14 2.10007 -0.00012 0.00000 0.00261 0.00267 2.10274 A15 1.70535 0.00109 0.00000 0.00299 0.00301 1.70837 A16 2.02040 -0.00019 0.00000 0.00421 0.00424 2.02464 A17 1.71635 0.00007 0.00000 0.01361 0.01370 1.73005 A18 1.65000 0.00033 0.00000 -0.00854 -0.00862 1.64138 A19 1.93076 -0.00056 0.00000 -0.00560 -0.00557 1.92519 A20 1.88152 0.00056 0.00000 0.00268 0.00270 1.88421 A21 1.96844 -0.00042 0.00000 0.00023 0.00015 1.96859 A22 1.83782 -0.00013 0.00000 0.00025 0.00024 1.83806 A23 1.93662 0.00053 0.00000 0.00190 0.00191 1.93853 A24 1.90297 0.00005 0.00000 0.00068 0.00071 1.90369 A25 1.96843 -0.00042 0.00000 0.00025 0.00017 1.96860 A26 1.88143 0.00056 0.00000 0.00270 0.00272 1.88415 A27 1.93080 -0.00055 0.00000 -0.00560 -0.00557 1.92523 A28 1.90298 0.00005 0.00000 0.00067 0.00070 1.90368 A29 1.93661 0.00053 0.00000 0.00191 0.00191 1.93852 A30 1.83788 -0.00013 0.00000 0.00022 0.00021 1.83809 A31 1.95600 -0.00263 0.00000 -0.03495 -0.03494 1.92106 A32 1.90500 0.00035 0.00000 0.00995 0.00988 1.91488 A33 1.90499 0.00035 0.00000 0.00996 0.00989 1.91488 A34 1.91285 0.00062 0.00000 0.00456 0.00459 1.91744 A35 1.91277 0.00062 0.00000 0.00463 0.00466 1.91743 A36 1.87022 0.00084 0.00000 0.00780 0.00746 1.87768 A37 1.87371 -0.00034 0.00000 -0.00492 -0.00485 1.86886 A38 1.53318 0.00088 0.00000 0.01003 0.00965 1.54283 A39 1.79627 0.00234 0.00000 0.01288 0.01286 1.80913 A40 2.25929 -0.00152 0.00000 -0.03910 -0.03907 2.22023 A41 1.90466 -0.00103 0.00000 0.00213 0.00201 1.90667 A42 1.98805 0.00121 0.00000 0.02894 0.02885 2.01690 A43 1.87406 -0.00033 0.00000 -0.00525 -0.00519 1.86887 A44 1.53393 0.00087 0.00000 0.00940 0.00901 1.54293 A45 1.79618 0.00234 0.00000 0.01282 0.01280 1.80897 A46 2.25899 -0.00152 0.00000 -0.03880 -0.03877 2.22023 A47 1.90452 -0.00103 0.00000 0.00228 0.00217 1.90669 A48 1.98789 0.00121 0.00000 0.02907 0.02900 2.01689 A49 1.86733 0.00060 0.00000 -0.00233 -0.00272 1.86461 A50 1.86731 0.00060 0.00000 -0.00231 -0.00269 1.86462 D1 -0.00016 0.00000 0.00000 0.00025 0.00024 0.00008 D2 -2.92403 0.00070 0.00000 0.02990 0.02996 -2.89406 D3 2.92389 -0.00070 0.00000 -0.02960 -0.02967 2.89422 D4 0.00003 0.00000 0.00000 0.00005 0.00005 0.00008 D5 2.96146 0.00041 0.00000 0.01822 0.01814 2.97961 D6 -0.60080 -0.00131 0.00000 0.01069 0.01068 -0.59012 D7 1.14253 -0.00027 0.00000 0.00306 0.00298 1.14551 D8 0.03833 0.00109 0.00000 0.04785 0.04780 0.08613 D9 2.75925 -0.00062 0.00000 0.04032 0.04033 2.79958 D10 -1.78060 0.00042 0.00000 0.03269 0.03263 -1.74797 D11 -2.96159 -0.00041 0.00000 -0.01808 -0.01801 -2.97960 D12 0.60137 0.00130 0.00000 -0.01116 -0.01115 0.59022 D13 -1.14267 0.00027 0.00000 -0.00306 -0.00298 -1.14566 D14 -0.03865 -0.00110 0.00000 -0.04752 -0.04746 -0.08611 D15 -2.75888 0.00062 0.00000 -0.04060 -0.04061 -2.79949 D16 1.78027 -0.00042 0.00000 -0.03249 -0.03244 1.74783 D17 -0.57096 -0.00114 0.00000 0.01145 0.01143 -0.55953 D18 1.53074 -0.00096 0.00000 0.01426 0.01425 1.54499 D19 -2.75149 -0.00110 0.00000 0.01308 0.01308 -2.73841 D20 2.97625 0.00053 0.00000 0.02139 0.02139 2.99763 D21 -1.20524 0.00072 0.00000 0.02419 0.02421 -1.18103 D22 0.79571 0.00058 0.00000 0.02302 0.02304 0.81876 D23 1.20432 0.00032 0.00000 0.00972 0.00967 1.21399 D24 -2.97716 0.00050 0.00000 0.01253 0.01249 -2.96467 D25 -0.97621 0.00036 0.00000 0.01135 0.01133 -0.96488 D26 0.99537 -0.00027 0.00000 -0.00280 -0.00277 0.99260 D27 -3.00359 -0.00164 0.00000 -0.04194 -0.04194 -3.04553 D28 -1.01315 -0.00004 0.00000 -0.00906 -0.00890 -1.02205 D29 3.11865 -0.00029 0.00000 -0.00903 -0.00901 3.10964 D30 -0.88032 -0.00166 0.00000 -0.04817 -0.04818 -0.92850 D31 1.11013 -0.00006 0.00000 -0.01529 -0.01514 1.09499 D32 -1.12441 -0.00040 0.00000 -0.00424 -0.00425 -1.12866 D33 1.15981 -0.00177 0.00000 -0.04337 -0.04342 1.11639 D34 -3.13293 -0.00018 0.00000 -0.01049 -0.01038 3.13988 D35 2.75040 0.00110 0.00000 -0.01265 -0.01265 2.73775 D36 -1.53188 0.00096 0.00000 -0.01380 -0.01379 -1.54567 D37 0.56988 0.00114 0.00000 -0.01100 -0.01097 0.55891 D38 -0.79614 -0.00058 0.00000 -0.02317 -0.02319 -0.81933 D39 1.20477 -0.00071 0.00000 -0.02432 -0.02433 1.18044 D40 -2.97666 -0.00053 0.00000 -0.02152 -0.02152 -2.99817 D41 0.97587 -0.00037 0.00000 -0.01145 -0.01142 0.96444 D42 2.97677 -0.00050 0.00000 -0.01260 -0.01256 2.96421 D43 -1.20465 -0.00032 0.00000 -0.00980 -0.00975 -1.21440 D44 -0.99584 0.00027 0.00000 0.00291 0.00287 -0.99296 D45 3.00317 0.00164 0.00000 0.04204 0.04204 3.04522 D46 1.01274 0.00004 0.00000 0.00916 0.00900 1.02174 D47 -3.11909 0.00029 0.00000 0.00913 0.00910 -3.10999 D48 0.87991 0.00166 0.00000 0.04826 0.04827 0.92818 D49 -1.11052 0.00006 0.00000 0.01538 0.01523 -1.09530 D50 1.12399 0.00041 0.00000 0.00434 0.00435 1.12833 D51 -1.16019 0.00177 0.00000 0.04347 0.04352 -1.11667 D52 3.13256 0.00018 0.00000 0.01059 0.01048 -3.14015 D53 0.00062 0.00000 0.00000 -0.00021 -0.00021 0.00041 D54 -2.08869 -0.00047 0.00000 -0.00421 -0.00422 -2.09291 D55 2.17798 -0.00064 0.00000 -0.00595 -0.00597 2.17202 D56 -2.17670 0.00064 0.00000 0.00554 0.00556 -2.17114 D57 2.01718 0.00017 0.00000 0.00154 0.00155 2.01873 D58 0.00066 0.00000 0.00000 -0.00019 -0.00019 0.00047 D59 2.09004 0.00047 0.00000 0.00376 0.00377 2.09381 D60 0.00073 0.00000 0.00000 -0.00024 -0.00024 0.00049 D61 -2.01578 -0.00017 0.00000 -0.00197 -0.00199 -2.01777 D62 2.19451 0.00122 0.00000 -0.02550 -0.02545 2.16905 D63 -1.94048 -0.00142 0.00000 -0.05951 -0.05950 -1.99998 D64 0.13377 0.00015 0.00000 -0.04699 -0.04697 0.08680 D65 -2.19435 -0.00122 0.00000 0.02536 0.02532 -2.16903 D66 1.94071 0.00142 0.00000 0.05932 0.05931 2.00001 D67 -0.13360 -0.00015 0.00000 0.04684 0.04683 -0.08677 D68 0.00028 0.00000 0.00000 -0.00007 -0.00007 0.00021 D69 -1.77934 -0.00016 0.00000 0.01084 0.01078 -1.76856 D70 1.93541 0.00206 0.00000 0.01324 0.01319 1.94860 D71 1.77870 0.00016 0.00000 -0.00990 -0.00985 1.76885 D72 -0.00092 0.00000 0.00000 0.00101 0.00100 0.00007 D73 -2.56936 0.00223 0.00000 0.00341 0.00341 -2.56595 D74 -1.93484 -0.00206 0.00000 -0.01355 -0.01350 -1.94834 D75 2.56873 -0.00222 0.00000 -0.00264 -0.00266 2.56607 D76 0.00029 0.00000 0.00000 -0.00024 -0.00024 0.00005 D77 -1.90250 -0.00031 0.00000 -0.03098 -0.03096 -1.93346 D78 0.08363 0.00001 0.00000 -0.02951 -0.02941 0.05422 D79 2.75039 -0.00268 0.00000 -0.05556 -0.05586 2.69453 D80 1.90234 0.00031 0.00000 0.03101 0.03099 1.93332 D81 -0.08409 -0.00002 0.00000 0.02989 0.02979 -0.05430 D82 -2.74979 0.00268 0.00000 0.05489 0.05516 -2.69463 Item Value Threshold Converged? Maximum Force 0.003744 0.000450 NO RMS Force 0.001148 0.000300 NO Maximum Displacement 0.211382 0.001800 NO RMS Displacement 0.034228 0.001200 NO Predicted change in Energy=-9.759766D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.705270 0.705746 1.508344 2 6 0 0.704806 -0.704614 1.508910 3 6 0 1.063527 -1.365298 0.347174 4 6 0 1.064328 1.365293 0.346055 5 1 0 0.215236 1.247093 2.313147 6 1 0 0.214355 -1.244991 2.314112 7 1 0 0.921813 -2.442410 0.285645 8 1 0 0.923310 2.442452 0.283719 9 6 0 2.109871 0.777959 -0.578707 10 1 0 1.983720 1.171939 -1.595206 11 1 0 3.093534 1.136735 -0.248706 12 6 0 2.109626 -0.779330 -0.577820 13 1 0 3.093019 -1.138028 -0.246927 14 1 0 1.983829 -1.174415 -1.593929 15 6 0 -2.486366 0.000447 0.243072 16 6 0 -0.700983 0.691137 -0.956570 17 6 0 -0.701184 -0.691457 -0.956148 18 1 0 -3.531224 0.000515 -0.100670 19 1 0 -0.336129 1.343892 -1.735647 20 1 0 -0.336462 -1.344793 -1.734798 21 1 0 -2.450773 0.000754 1.339968 22 8 0 -1.814349 -1.148940 -0.262524 23 8 0 -1.813991 1.149342 -0.263167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410360 0.000000 3 C 2.401226 1.383768 0.000000 4 C 1.383778 2.401250 2.730592 0.000000 5 H 1.086691 2.166942 3.377756 2.145782 0.000000 6 H 2.166941 1.086692 2.145789 3.377764 2.492085 7 H 3.384194 2.136213 1.088136 3.810849 4.268777 8 H 2.136211 3.384208 3.810860 1.088138 2.459437 9 C 2.516725 2.920681 2.558446 1.514367 3.488919 10 H 3.388775 3.846116 3.325232 2.156656 4.290503 11 H 2.996128 3.490817 3.276610 2.126889 3.854851 12 C 2.920573 2.516653 1.514363 2.558437 4.006594 13 H 3.490247 2.995726 2.126840 3.276253 4.530389 14 H 3.846273 3.388837 2.156681 3.325528 4.925126 15 C 3.504981 3.504716 3.804975 3.805369 3.624636 16 C 2.837880 3.162745 3.007020 2.295134 3.440871 17 C 3.162911 2.837867 2.294976 3.007156 3.909743 18 H 4.586301 4.586056 4.814328 4.814695 4.627789 19 H 3.466298 3.975811 3.692817 2.509028 4.087311 20 H 3.975914 3.466369 2.508984 3.692795 4.838193 21 H 3.238205 3.237864 3.898980 3.899457 3.099684 22 O 3.595040 3.111519 2.949697 3.870210 4.061314 23 O 3.111543 3.594683 3.869889 2.950001 3.280962 6 7 8 9 10 6 H 0.000000 7 H 2.459469 0.000000 8 H 4.268765 4.884863 0.000000 9 C 4.006709 3.539685 2.218613 0.000000 10 H 4.924934 4.210555 2.503804 1.097453 0.000000 11 H 4.531041 4.220449 2.588097 1.097822 1.745276 12 C 3.488863 2.218628 3.539700 1.557289 2.204172 13 H 3.854487 2.588278 4.220079 2.178914 2.895574 14 H 4.290548 2.503695 4.210937 2.204161 2.346354 15 C 3.624116 4.193453 4.194154 4.733417 4.973261 16 C 3.909449 3.741081 2.691422 2.837467 2.801189 17 C 3.440815 2.691098 3.741342 3.194320 3.330068 18 H 4.627291 5.093787 5.094476 5.714447 5.832709 19 H 4.837964 4.472598 2.621233 2.764364 2.330449 20 H 4.087424 2.621109 4.472658 3.439066 3.425883 21 H 3.098991 4.295926 4.296742 5.008477 5.445333 22 O 3.280841 3.075734 4.548765 4.383198 4.646273 23 O 4.060712 4.548241 3.076367 3.954009 4.024605 11 12 13 14 15 11 H 0.000000 12 C 2.178921 0.000000 13 H 2.274764 1.097824 0.000000 14 H 2.895252 1.097448 1.745291 0.000000 15 C 5.715617 4.733398 5.715397 4.973682 0.000000 16 C 3.885613 3.194565 4.271287 3.330875 2.259155 17 C 4.271141 2.837517 3.885666 2.801661 2.259145 18 H 6.723120 5.714457 6.722967 5.833189 1.099949 19 H 3.743862 3.439528 4.487235 3.426976 3.216161 20 H 4.486795 2.764361 3.744043 2.330799 3.216167 21 H 5.878238 5.008361 5.877814 5.445591 1.097473 22 O 5.414039 3.953935 4.907406 4.024853 1.424193 23 O 4.907562 4.383326 5.413970 4.646957 1.424193 16 17 18 19 20 16 C 0.000000 17 C 1.382594 0.000000 18 H 3.036411 3.036412 0.000000 19 H 1.079893 2.209871 3.832290 0.000000 20 H 2.209870 1.079892 3.832328 2.688686 0.000000 21 H 2.968582 2.968563 1.800781 3.966755 3.966736 22 O 2.259905 1.389080 2.072463 3.251068 2.095257 23 O 1.389080 2.259890 2.072462 2.095262 3.251077 21 22 23 21 H 0.000000 22 O 2.072393 0.000000 23 O 2.072387 2.298282 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 0.771229 0.705417 1.471337 2 6 0 0.770968 -0.704943 1.471529 3 6 0 1.078235 -1.365261 0.294931 4 6 0 1.078643 1.365331 0.294540 5 1 0 0.317064 1.246477 2.297102 6 1 0 0.316540 -1.245608 2.297408 7 1 0 0.934082 -2.442376 0.239406 8 1 0 0.934880 2.442488 0.238779 9 6 0 2.082497 0.778394 -0.675557 10 1 0 1.911630 1.172634 -1.685400 11 1 0 3.079700 1.137215 -0.389118 12 6 0 2.082486 -0.778895 -0.675095 13 1 0 3.079550 -1.137549 -0.387953 14 1 0 1.912089 -1.173720 -1.684783 15 6 0 -2.472969 0.000025 0.347727 16 6 0 -0.742266 0.691288 -0.929224 17 6 0 -0.742274 -0.691306 -0.929180 18 1 0 -3.531959 0.000043 0.050358 19 1 0 -0.412176 1.344306 -1.723439 20 1 0 -0.412134 -1.344379 -1.723327 21 1 0 -2.389079 0.000036 1.441990 22 8 0 -1.823739 -1.149132 -0.187309 23 8 0 -1.823697 1.149150 -0.187326 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9292408 1.0121330 0.9435924 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.2875622056 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.03D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "H:\Comp Labs Y3\Exercises\endo3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 -0.000107 -0.008415 -0.000044 Ang= -0.96 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=329173426. 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) = -500.507972458 A.U. after 13 cycles NFock= 13 Conv=0.40D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000390332 -0.000417369 0.000549884 2 6 0.000386698 0.000422169 0.000558542 3 6 -0.000490098 -0.000003655 -0.000886907 4 6 -0.000488773 -0.000004328 -0.000876925 5 1 0.000031403 -0.000000461 0.000051012 6 1 0.000032348 0.000000639 0.000050957 7 1 0.000207018 -0.000044093 0.000252853 8 1 0.000202682 0.000043077 0.000249829 9 6 0.000471455 0.000106316 0.000189443 10 1 -0.000085070 -0.000017481 0.000020478 11 1 0.000048834 0.000022018 -0.000070243 12 6 0.000477601 -0.000105679 0.000190511 13 1 0.000048761 -0.000022280 -0.000072544 14 1 -0.000086611 0.000017371 0.000020490 15 6 -0.000481628 -0.000001493 0.000056389 16 6 0.000621841 0.001141277 0.000473960 17 6 0.000632803 -0.001137220 0.000484093 18 1 -0.000061540 -0.000000481 -0.000218385 19 1 -0.000207700 -0.000249576 -0.000484510 20 1 -0.000208574 0.000249745 -0.000487019 21 1 -0.000180340 -0.000000092 -0.000189564 22 8 -0.000635817 0.000161365 0.000068696 23 8 -0.000625624 -0.000159771 0.000068958 ------------------------------------------------------------------- Cartesian Forces: Max 0.001141277 RMS 0.000377612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000791524 RMS 0.000229623 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 --- -0.03888 0.00021 0.00188 0.00247 0.00407 Eigenvalues --- 0.01336 0.01419 0.01493 0.01590 0.02270 Eigenvalues --- 0.02363 0.02509 0.02803 0.03157 0.03469 Eigenvalues --- 0.03552 0.03984 0.04260 0.04615 0.05129 Eigenvalues --- 0.05136 0.05410 0.07104 0.07187 0.07366 Eigenvalues --- 0.07476 0.07815 0.08406 0.09139 0.09431 Eigenvalues --- 0.09472 0.09975 0.10478 0.10874 0.11675 Eigenvalues --- 0.11712 0.12628 0.14482 0.18549 0.18976 Eigenvalues --- 0.23521 0.25300 0.25725 0.26047 0.28473 Eigenvalues --- 0.29685 0.29903 0.30247 0.31297 0.31680 Eigenvalues --- 0.31956 0.32539 0.33696 0.35080 0.35085 Eigenvalues --- 0.35790 0.35866 0.37422 0.38572 0.38922 Eigenvalues --- 0.41344 0.41595 0.43675 Eigenvectors required to have negative eigenvalues: R8 R11 D73 D75 D79 1 0.56255 0.56252 -0.17350 0.17331 0.15325 D82 R21 D6 D12 D37 1 -0.15310 -0.12484 0.11798 -0.11793 -0.11225 RFO step: Lambda0=5.926803410D-06 Lambda=-1.70731209D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02247758 RMS(Int)= 0.00040808 Iteration 2 RMS(Cart)= 0.00049002 RMS(Int)= 0.00009912 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00009912 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66519 -0.00027 0.00000 0.00065 0.00061 2.66580 R2 2.61496 0.00047 0.00000 -0.00035 -0.00037 2.61459 R3 2.05355 0.00002 0.00000 0.00002 0.00002 2.05357 R4 2.61494 0.00047 0.00000 -0.00027 -0.00028 2.61466 R5 2.05355 0.00002 0.00000 0.00001 0.00001 2.05356 R6 2.05628 0.00000 0.00000 0.00014 0.00014 2.05641 R7 2.86173 0.00018 0.00000 0.00064 0.00066 2.86239 R8 4.33688 0.00051 0.00000 0.01907 0.01906 4.35594 R9 2.05628 0.00000 0.00000 0.00013 0.00013 2.05641 R10 2.86174 0.00018 0.00000 0.00060 0.00062 2.86236 R11 4.33718 0.00050 0.00000 0.01994 0.01993 4.35711 R12 2.07389 -0.00001 0.00000 0.00006 0.00006 2.07395 R13 2.07458 0.00003 0.00000 0.00013 0.00013 2.07471 R14 2.94285 0.00000 0.00000 0.00063 0.00069 2.94354 R15 2.07459 0.00003 0.00000 0.00012 0.00012 2.07471 R16 2.07388 -0.00001 0.00000 0.00007 0.00007 2.07394 R17 2.07860 0.00013 0.00000 0.00190 0.00190 2.08050 R18 2.07392 -0.00019 0.00000 -0.00022 -0.00022 2.07371 R19 2.69133 0.00006 0.00000 -0.00011 -0.00013 2.69121 R20 2.69133 0.00006 0.00000 -0.00005 -0.00006 2.69127 R21 2.61272 0.00079 0.00000 0.00044 0.00043 2.61316 R22 2.04070 0.00013 0.00000 0.00079 0.00079 2.04150 R23 2.62498 0.00071 0.00000 0.00067 0.00067 2.62565 R24 2.04070 0.00013 0.00000 0.00082 0.00082 2.04152 R25 2.62498 0.00071 0.00000 0.00079 0.00080 2.62578 A1 2.06809 0.00000 0.00000 0.00063 0.00064 2.06873 A2 2.09176 -0.00003 0.00000 -0.00045 -0.00046 2.09130 A3 2.09628 0.00003 0.00000 0.00029 0.00028 2.09656 A4 2.06807 -0.00001 0.00000 0.00058 0.00060 2.06867 A5 2.09176 -0.00003 0.00000 -0.00043 -0.00044 2.09131 A6 2.09630 0.00003 0.00000 0.00030 0.00029 2.09659 A7 2.07868 -0.00001 0.00000 -0.00179 -0.00182 2.07686 A8 2.10265 -0.00012 0.00000 0.00013 0.00012 2.10278 A9 1.70849 0.00033 0.00000 0.00015 0.00017 1.70866 A10 2.02467 0.00000 0.00000 -0.00018 -0.00015 2.02451 A11 1.72985 -0.00001 0.00000 0.00548 0.00549 1.73534 A12 1.64154 -0.00003 0.00000 -0.00108 -0.00112 1.64042 A13 2.07866 -0.00001 0.00000 -0.00173 -0.00176 2.07690 A14 2.10274 -0.00012 0.00000 0.00017 0.00016 2.10290 A15 1.70837 0.00034 0.00000 0.00000 0.00003 1.70839 A16 2.02464 0.00000 0.00000 -0.00012 -0.00009 2.02454 A17 1.73005 -0.00002 0.00000 0.00535 0.00536 1.73541 A18 1.64138 -0.00003 0.00000 -0.00117 -0.00120 1.64018 A19 1.92519 -0.00006 0.00000 -0.00126 -0.00125 1.92393 A20 1.88421 0.00006 0.00000 0.00076 0.00077 1.88498 A21 1.96859 0.00000 0.00000 0.00039 0.00038 1.96897 A22 1.83806 0.00000 0.00000 -0.00004 -0.00004 1.83802 A23 1.93853 0.00002 0.00000 -0.00101 -0.00100 1.93753 A24 1.90369 -0.00002 0.00000 0.00122 0.00121 1.90490 A25 1.96860 0.00000 0.00000 0.00037 0.00036 1.96896 A26 1.88415 0.00006 0.00000 0.00080 0.00080 1.88495 A27 1.92523 -0.00006 0.00000 -0.00130 -0.00129 1.92394 A28 1.90368 -0.00002 0.00000 0.00125 0.00124 1.90492 A29 1.93852 0.00002 0.00000 -0.00102 -0.00101 1.93751 A30 1.83809 0.00000 0.00000 -0.00003 -0.00003 1.83806 A31 1.92106 0.00000 0.00000 0.00004 0.00004 1.92110 A32 1.91488 -0.00001 0.00000 0.00085 0.00098 1.91585 A33 1.91488 -0.00001 0.00000 0.00084 0.00097 1.91585 A34 1.91744 0.00009 0.00000 -0.00157 -0.00143 1.91600 A35 1.91743 0.00009 0.00000 -0.00162 -0.00149 1.91594 A36 1.87768 -0.00016 0.00000 0.00149 0.00096 1.87864 A37 1.86886 -0.00011 0.00000 -0.00120 -0.00119 1.86767 A38 1.54283 -0.00003 0.00000 0.00289 0.00286 1.54569 A39 1.80913 0.00078 0.00000 0.00219 0.00229 1.81142 A40 2.22023 -0.00005 0.00000 -0.00575 -0.00569 2.21453 A41 1.90667 -0.00028 0.00000 0.00032 0.00014 1.90681 A42 2.01690 0.00004 0.00000 0.00341 0.00349 2.02039 A43 1.86887 -0.00011 0.00000 -0.00092 -0.00091 1.86796 A44 1.54293 -0.00003 0.00000 0.00317 0.00314 1.54608 A45 1.80897 0.00078 0.00000 0.00231 0.00241 1.81139 A46 2.22023 -0.00005 0.00000 -0.00594 -0.00589 2.21434 A47 1.90669 -0.00029 0.00000 0.00022 0.00004 1.90673 A48 2.01689 0.00004 0.00000 0.00331 0.00340 2.02029 A49 1.86461 0.00037 0.00000 0.00218 0.00150 1.86611 A50 1.86462 0.00037 0.00000 0.00216 0.00148 1.86610 D1 0.00008 0.00000 0.00000 -0.00015 -0.00015 -0.00007 D2 -2.89406 0.00002 0.00000 -0.00220 -0.00218 -2.89625 D3 2.89422 -0.00002 0.00000 0.00200 0.00198 2.89621 D4 0.00008 0.00000 0.00000 -0.00005 -0.00005 0.00003 D5 2.97961 0.00010 0.00000 0.00682 0.00680 2.98641 D6 -0.59012 -0.00023 0.00000 0.00234 0.00234 -0.58778 D7 1.14551 -0.00008 0.00000 0.00100 0.00097 1.14648 D8 0.08613 0.00013 0.00000 0.00478 0.00477 0.09090 D9 2.79958 -0.00020 0.00000 0.00030 0.00031 2.79989 D10 -1.74797 -0.00005 0.00000 -0.00104 -0.00106 -1.74903 D11 -2.97960 -0.00010 0.00000 -0.00702 -0.00700 -2.98660 D12 0.59022 0.00023 0.00000 -0.00213 -0.00212 0.58809 D13 -1.14566 0.00008 0.00000 -0.00097 -0.00094 -1.14659 D14 -0.08611 -0.00013 0.00000 -0.00507 -0.00507 -0.09118 D15 -2.79949 0.00020 0.00000 -0.00018 -0.00019 -2.79968 D16 1.74783 0.00005 0.00000 0.00097 0.00099 1.74882 D17 -0.55953 -0.00021 0.00000 0.00217 0.00218 -0.55736 D18 1.54499 -0.00019 0.00000 0.00450 0.00450 1.54949 D19 -2.73841 -0.00019 0.00000 0.00423 0.00423 -2.73418 D20 2.99763 0.00011 0.00000 0.00730 0.00731 3.00494 D21 -1.18103 0.00013 0.00000 0.00963 0.00963 -1.17140 D22 0.81876 0.00013 0.00000 0.00936 0.00936 0.82812 D23 1.21399 0.00014 0.00000 0.00171 0.00172 1.21571 D24 -2.96467 0.00016 0.00000 0.00404 0.00404 -2.96062 D25 -0.96488 0.00016 0.00000 0.00377 0.00377 -0.96111 D26 0.99260 -0.00011 0.00000 -0.00029 -0.00033 0.99228 D27 -3.04553 -0.00020 0.00000 -0.00565 -0.00563 -3.05117 D28 -1.02205 -0.00010 0.00000 -0.00121 -0.00109 -1.02314 D29 3.10964 -0.00003 0.00000 -0.00070 -0.00075 3.10889 D30 -0.92850 -0.00012 0.00000 -0.00605 -0.00605 -0.93455 D31 1.09499 -0.00002 0.00000 -0.00162 -0.00151 1.09348 D32 -1.12866 -0.00003 0.00000 -0.00023 -0.00025 -1.12891 D33 1.11639 -0.00012 0.00000 -0.00558 -0.00556 1.11083 D34 3.13988 -0.00002 0.00000 -0.00115 -0.00102 3.13886 D35 2.73775 0.00019 0.00000 -0.00422 -0.00422 2.73353 D36 -1.54567 0.00019 0.00000 -0.00450 -0.00450 -1.55017 D37 0.55891 0.00021 0.00000 -0.00222 -0.00222 0.55669 D38 -0.81933 -0.00013 0.00000 -0.00895 -0.00895 -0.82828 D39 1.18044 -0.00013 0.00000 -0.00923 -0.00923 1.17120 D40 -2.99817 -0.00011 0.00000 -0.00694 -0.00695 -3.00512 D41 0.96444 -0.00016 0.00000 -0.00354 -0.00354 0.96090 D42 2.96421 -0.00016 0.00000 -0.00382 -0.00382 2.96038 D43 -1.21440 -0.00014 0.00000 -0.00153 -0.00154 -1.21595 D44 -0.99296 0.00011 0.00000 0.00034 0.00037 -0.99259 D45 3.04522 0.00020 0.00000 0.00565 0.00563 3.05085 D46 1.02174 0.00009 0.00000 0.00120 0.00108 1.02281 D47 -3.10999 0.00003 0.00000 0.00076 0.00080 -3.10919 D48 0.92818 0.00012 0.00000 0.00607 0.00607 0.93425 D49 -1.09530 0.00002 0.00000 0.00162 0.00151 -1.09378 D50 1.12833 0.00003 0.00000 0.00027 0.00029 1.12863 D51 -1.11667 0.00012 0.00000 0.00558 0.00555 -1.11112 D52 -3.14015 0.00002 0.00000 0.00113 0.00100 -3.13915 D53 0.00041 0.00000 0.00000 -0.00001 -0.00001 0.00040 D54 -2.09291 -0.00007 0.00000 -0.00211 -0.00210 -2.09501 D55 2.17202 -0.00007 0.00000 -0.00223 -0.00223 2.16979 D56 -2.17114 0.00007 0.00000 0.00214 0.00213 -2.16900 D57 2.01873 0.00000 0.00000 0.00004 0.00004 2.01878 D58 0.00047 0.00000 0.00000 -0.00008 -0.00008 0.00039 D59 2.09381 0.00007 0.00000 0.00204 0.00203 2.09584 D60 0.00049 0.00000 0.00000 -0.00006 -0.00006 0.00043 D61 -2.01777 0.00000 0.00000 -0.00018 -0.00019 -2.01796 D62 2.16905 -0.00020 0.00000 -0.05886 -0.05893 2.11012 D63 -1.99998 -0.00015 0.00000 -0.05926 -0.05918 -2.05916 D64 0.08680 -0.00009 0.00000 -0.06122 -0.06122 0.02558 D65 -2.16903 0.00020 0.00000 0.05897 0.05905 -2.10998 D66 2.00001 0.00015 0.00000 0.05942 0.05933 2.05935 D67 -0.08677 0.00009 0.00000 0.06135 0.06134 -0.02543 D68 0.00021 0.00000 0.00000 -0.00003 -0.00003 0.00018 D69 -1.76856 0.00016 0.00000 -0.00074 -0.00073 -1.76929 D70 1.94860 0.00072 0.00000 0.00229 0.00233 1.95093 D71 1.76885 -0.00016 0.00000 0.00017 0.00016 1.76901 D72 0.00007 0.00000 0.00000 -0.00054 -0.00054 -0.00047 D73 -2.56595 0.00056 0.00000 0.00249 0.00252 -2.56343 D74 -1.94834 -0.00071 0.00000 -0.00212 -0.00215 -1.95050 D75 2.56607 -0.00056 0.00000 -0.00283 -0.00286 2.56321 D76 0.00005 0.00000 0.00000 0.00020 0.00020 0.00025 D77 -1.93346 -0.00019 0.00000 -0.03831 -0.03830 -1.97176 D78 0.05422 -0.00005 0.00000 -0.03847 -0.03847 0.01575 D79 2.69453 -0.00056 0.00000 -0.04368 -0.04373 2.65080 D80 1.93332 0.00019 0.00000 0.03832 0.03831 1.97163 D81 -0.05430 0.00005 0.00000 0.03815 0.03815 -0.01615 D82 -2.69463 0.00056 0.00000 0.04405 0.04410 -2.65053 Item Value Threshold Converged? Maximum Force 0.000792 0.000450 NO RMS Force 0.000230 0.000300 YES Maximum Displacement 0.167338 0.001800 NO RMS Displacement 0.022441 0.001200 NO Predicted change in Energy=-8.524626D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.727288 0.705940 1.516314 2 6 0 0.726816 -0.704740 1.516887 3 6 0 1.076174 -1.366083 0.352854 4 6 0 1.077148 1.366168 0.351840 5 1 0 0.245117 1.246864 2.326149 6 1 0 0.244266 -1.244695 2.327140 7 1 0 0.939212 -2.444206 0.297281 8 1 0 0.940742 2.444312 0.295349 9 6 0 2.113582 0.778160 -0.583230 10 1 0 1.975245 1.171187 -1.598547 11 1 0 3.100760 1.138140 -0.265017 12 6 0 2.113249 -0.779495 -0.582424 13 1 0 3.100126 -1.139582 -0.263416 14 1 0 1.975136 -1.173496 -1.597392 15 6 0 -2.515790 0.000398 0.224726 16 6 0 -0.707394 0.691198 -0.942765 17 6 0 -0.707445 -0.691626 -0.942185 18 1 0 -3.541540 0.000424 -0.175194 19 1 0 -0.347395 1.339246 -1.728584 20 1 0 -0.347806 -1.340200 -1.727752 21 1 0 -2.539325 0.000787 1.321831 22 8 0 -1.816863 -1.149341 -0.241897 23 8 0 -1.816517 1.149670 -0.242635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410681 0.000000 3 C 2.401800 1.383618 0.000000 4 C 1.383583 2.401818 2.732252 0.000000 5 H 1.086702 2.166956 3.378171 2.145788 0.000000 6 H 2.166963 1.086699 2.145835 3.378181 2.491559 7 H 3.384431 2.135016 1.088208 3.813260 4.268732 8 H 2.135007 3.384442 3.813235 1.088206 2.458032 9 C 2.516965 2.921063 2.559345 1.514697 3.489317 10 H 3.387656 3.844947 3.324762 2.156063 4.289791 11 H 2.998884 3.493852 3.279001 2.127796 3.857546 12 C 2.920977 2.516922 1.514713 2.559341 4.006975 13 H 3.493387 2.998528 2.127786 3.278684 4.533437 14 H 3.845071 3.387738 2.156081 3.325023 4.923950 15 C 3.561397 3.561095 3.845243 3.845866 3.686769 16 C 2.847033 3.171039 3.015319 2.305683 3.449904 17 C 3.171099 2.846807 2.305063 3.015591 3.917541 18 H 4.645626 4.645347 4.844528 4.845131 4.706283 19 H 3.476403 3.983075 3.698343 2.521549 4.098836 20 H 3.983275 3.476536 2.521371 3.698597 4.845469 21 H 3.347510 3.347161 3.984856 3.985476 3.211616 22 O 3.606394 3.124307 2.961481 3.880156 4.072888 23 O 3.124378 3.606008 3.879598 2.962021 3.295213 6 7 8 9 10 6 H 0.000000 7 H 2.458069 0.000000 8 H 4.268726 4.888518 0.000000 9 C 4.007061 3.540916 2.218900 0.000000 10 H 4.923799 4.211722 2.505571 1.097487 0.000000 11 H 4.533953 4.221572 2.585687 1.097892 1.745332 12 C 3.489279 2.218898 3.540930 1.557655 2.203795 13 H 3.857196 2.585725 4.221310 2.180203 2.896134 14 H 4.289863 2.505520 4.212003 2.203781 2.344684 15 C 3.686233 4.233012 4.233830 4.763276 4.986429 16 C 3.917348 3.752304 2.706046 2.845124 2.803033 17 C 3.449656 2.705419 3.752614 3.201143 3.331323 18 H 4.705775 5.126069 5.126875 5.722916 5.816488 19 H 4.845173 4.480401 2.641357 2.771833 2.332340 20 H 4.099002 2.641212 4.480605 3.443227 3.423496 21 H 3.210957 4.373546 4.374396 5.087544 5.502707 22 O 3.295041 3.092465 4.561508 4.390919 4.648165 23 O 4.072290 4.560865 3.093219 3.962285 4.026962 11 12 13 14 15 11 H 0.000000 12 C 2.180195 0.000000 13 H 2.277723 1.097887 0.000000 14 H 2.895844 1.097484 1.745350 0.000000 15 C 5.751517 4.763164 5.751205 4.986638 0.000000 16 C 3.893731 3.201376 4.279075 3.331904 2.260650 17 C 4.278905 2.844901 3.893455 2.803165 2.260683 18 H 6.739630 5.722827 6.739371 5.816739 1.100953 19 H 3.751300 3.443474 4.491849 3.424213 3.210899 20 H 4.491589 2.771815 3.751368 2.332562 3.210845 21 H 5.968435 5.087383 5.967986 5.502832 1.097358 22 O 5.423663 3.962137 4.917046 4.027060 1.424126 23 O 4.917342 4.390922 5.423512 4.648559 1.424161 16 17 18 19 20 16 C 0.000000 17 C 1.382824 0.000000 18 H 3.016408 3.016505 0.000000 19 H 1.080313 2.207374 3.795791 0.000000 20 H 2.207280 1.080326 3.795740 2.679446 0.000000 21 H 2.993498 2.993491 1.801532 3.987613 3.987600 22 O 2.260469 1.389502 2.073865 3.250021 2.098171 23 O 1.389436 2.260482 2.073889 2.098167 3.249944 21 22 23 21 H 0.000000 22 O 2.071229 0.000000 23 O 2.071216 2.299010 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 0.794093 0.705693 1.471860 2 6 0 0.793762 -0.704988 1.472167 3 6 0 1.089623 -1.366066 0.293252 4 6 0 1.090329 1.366185 0.292751 5 1 0 0.349383 1.246412 2.302990 6 1 0 0.348780 -1.245148 2.303511 7 1 0 0.950352 -2.444190 0.243775 8 1 0 0.951397 2.444328 0.242771 9 6 0 2.083004 0.778458 -0.688817 10 1 0 1.898390 1.171676 -1.696673 11 1 0 3.083662 1.138463 -0.415967 12 6 0 2.082835 -0.779197 -0.688314 13 1 0 3.083286 -1.139260 -0.414803 14 1 0 1.898524 -1.173008 -1.695992 15 6 0 -2.504554 0.000117 0.329654 16 6 0 -0.751446 0.691313 -0.919103 17 6 0 -0.751358 -0.691511 -0.918803 18 1 0 -3.547505 0.000130 -0.022981 19 1 0 -0.427779 1.339551 -1.720417 20 1 0 -0.427935 -1.339895 -1.720113 21 1 0 -2.477937 0.000284 1.426689 22 8 0 -1.827584 -1.149466 -0.168650 23 8 0 -1.827458 1.149545 -0.168934 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9302836 1.0030246 0.9351081 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.0412298149 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.04D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "H:\Comp Labs Y3\Exercises\endo3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000042 -0.002141 0.000018 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=329173426. 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) = -500.508086975 A.U. after 10 cycles NFock= 10 Conv=0.97D-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 0.000109199 0.000053688 -0.000080208 2 6 0.000111435 -0.000057853 -0.000091040 3 6 0.000050603 -0.000018425 0.000078507 4 6 0.000043484 0.000020618 0.000065044 5 1 0.000002481 0.000016489 -0.000019228 6 1 0.000002158 -0.000016814 -0.000019042 7 1 -0.000006369 0.000012662 -0.000037275 8 1 -0.000003348 -0.000011713 -0.000035254 9 6 -0.000050556 -0.000066981 -0.000029617 10 1 0.000023144 -0.000013085 0.000011569 11 1 -0.000040128 -0.000016342 0.000012515 12 6 -0.000057402 0.000067533 -0.000030567 13 1 -0.000039419 0.000016167 0.000013429 14 1 0.000023643 0.000013457 0.000011715 15 6 -0.000043808 0.000002538 0.000297463 16 6 -0.000063235 -0.000167346 -0.000044500 17 6 -0.000085144 0.000167912 -0.000055558 18 1 0.000000083 0.000000253 -0.000163750 19 1 0.000036733 0.000071387 0.000089376 20 1 0.000041379 -0.000072351 0.000093763 21 1 -0.000159352 -0.000000016 -0.000342583 22 8 0.000057340 0.000144864 0.000137385 23 8 0.000047079 -0.000146643 0.000137856 ------------------------------------------------------------------- Cartesian Forces: Max 0.000342583 RMS 0.000088152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000338650 RMS 0.000067727 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 --- -0.03895 0.00021 0.00089 0.00188 0.00407 Eigenvalues --- 0.01336 0.01433 0.01493 0.01590 0.02274 Eigenvalues --- 0.02362 0.02509 0.02790 0.03170 0.03468 Eigenvalues --- 0.03552 0.03984 0.04262 0.04615 0.05129 Eigenvalues --- 0.05133 0.05421 0.07103 0.07153 0.07366 Eigenvalues --- 0.07439 0.07817 0.08406 0.09130 0.09426 Eigenvalues --- 0.09470 0.09963 0.10477 0.10872 0.11675 Eigenvalues --- 0.11715 0.12623 0.14481 0.18546 0.18949 Eigenvalues --- 0.23495 0.25299 0.25724 0.26022 0.28472 Eigenvalues --- 0.29675 0.29867 0.30246 0.31297 0.31679 Eigenvalues --- 0.31946 0.32523 0.33678 0.35080 0.35085 Eigenvalues --- 0.35790 0.35866 0.37402 0.38572 0.38918 Eigenvalues --- 0.41342 0.41582 0.43667 Eigenvectors required to have negative eigenvalues: R8 R11 D73 D75 D79 1 0.56242 0.56231 -0.17316 0.17299 0.15188 D82 R21 D6 D12 D37 1 -0.15178 -0.12492 0.11789 -0.11786 -0.11215 RFO step: Lambda0=1.505095616D-07 Lambda=-1.31296251D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03596272 RMS(Int)= 0.00144070 Iteration 2 RMS(Cart)= 0.00173680 RMS(Int)= 0.00040105 Iteration 3 RMS(Cart)= 0.00000079 RMS(Int)= 0.00040105 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66580 0.00005 0.00000 -0.00017 -0.00030 2.66550 R2 2.61459 -0.00013 0.00000 0.00025 0.00018 2.61478 R3 2.05357 -0.00001 0.00000 -0.00031 -0.00031 2.05326 R4 2.61466 -0.00013 0.00000 -0.00024 -0.00031 2.61435 R5 2.05356 -0.00001 0.00000 -0.00027 -0.00027 2.05329 R6 2.05641 -0.00001 0.00000 0.00006 0.00006 2.05648 R7 2.86239 -0.00005 0.00000 -0.00028 -0.00019 2.86220 R8 4.35594 0.00004 0.00000 0.00152 0.00148 4.35742 R9 2.05641 -0.00001 0.00000 0.00009 0.00009 2.05650 R10 2.86236 -0.00005 0.00000 0.00002 0.00011 2.86248 R11 4.35711 0.00003 0.00000 -0.00697 -0.00700 4.35011 R12 2.07395 -0.00002 0.00000 0.00004 0.00004 2.07399 R13 2.07471 -0.00004 0.00000 -0.00022 -0.00022 2.07449 R14 2.94354 -0.00010 0.00000 -0.00079 -0.00055 2.94299 R15 2.07471 -0.00004 0.00000 -0.00015 -0.00015 2.07456 R16 2.07394 -0.00002 0.00000 0.00009 0.00009 2.07403 R17 2.08050 0.00006 0.00000 0.00366 0.00366 2.08416 R18 2.07371 -0.00034 0.00000 -0.00222 -0.00222 2.07148 R19 2.69121 -0.00009 0.00000 -0.00207 -0.00215 2.68906 R20 2.69127 -0.00009 0.00000 -0.00265 -0.00271 2.68856 R21 2.61316 -0.00007 0.00000 -0.00003 -0.00005 2.61310 R22 2.04150 -0.00001 0.00000 0.00060 0.00060 2.04209 R23 2.62565 0.00005 0.00000 0.00043 0.00047 2.62612 R24 2.04152 -0.00001 0.00000 0.00041 0.00041 2.04193 R25 2.62578 0.00005 0.00000 -0.00060 -0.00059 2.62519 A1 2.06873 0.00000 0.00000 -0.00043 -0.00036 2.06837 A2 2.09130 0.00002 0.00000 0.00049 0.00045 2.09174 A3 2.09656 -0.00003 0.00000 0.00051 0.00048 2.09704 A4 2.06867 0.00000 0.00000 0.00011 0.00018 2.06884 A5 2.09131 0.00002 0.00000 0.00036 0.00032 2.09163 A6 2.09659 -0.00003 0.00000 0.00027 0.00024 2.09683 A7 2.07686 0.00002 0.00000 0.00016 0.00008 2.07693 A8 2.10278 -0.00002 0.00000 0.00105 0.00102 2.10380 A9 1.70866 0.00007 0.00000 -0.00331 -0.00321 1.70545 A10 2.02451 0.00000 0.00000 -0.00070 -0.00058 2.02393 A11 1.73534 -0.00001 0.00000 0.00138 0.00140 1.73674 A12 1.64042 -0.00006 0.00000 0.00084 0.00071 1.64113 A13 2.07690 0.00002 0.00000 -0.00012 -0.00020 2.07669 A14 2.10290 -0.00002 0.00000 0.00004 0.00001 2.10291 A15 1.70839 0.00007 0.00000 -0.00132 -0.00122 1.70717 A16 2.02454 0.00000 0.00000 -0.00095 -0.00084 2.02371 A17 1.73541 0.00000 0.00000 0.00121 0.00123 1.73664 A18 1.64018 -0.00006 0.00000 0.00265 0.00251 1.64269 A19 1.92393 0.00002 0.00000 -0.00012 -0.00011 1.92382 A20 1.88498 -0.00002 0.00000 -0.00012 -0.00011 1.88487 A21 1.96897 0.00001 0.00000 -0.00001 -0.00005 1.96892 A22 1.83802 0.00000 0.00000 0.00005 0.00004 1.83807 A23 1.93753 -0.00001 0.00000 -0.00011 -0.00008 1.93745 A24 1.90490 0.00000 0.00000 0.00033 0.00032 1.90522 A25 1.96896 0.00002 0.00000 0.00002 -0.00002 1.96894 A26 1.88495 -0.00002 0.00000 0.00019 0.00021 1.88515 A27 1.92394 0.00002 0.00000 -0.00018 -0.00017 1.92377 A28 1.90492 0.00000 0.00000 0.00019 0.00018 1.90510 A29 1.93751 -0.00001 0.00000 0.00002 0.00005 1.93757 A30 1.83806 0.00000 0.00000 -0.00024 -0.00024 1.83782 A31 1.92110 -0.00001 0.00000 -0.00089 -0.00093 1.92017 A32 1.91585 -0.00001 0.00000 0.00175 0.00227 1.91812 A33 1.91585 -0.00001 0.00000 0.00178 0.00229 1.91814 A34 1.91600 0.00007 0.00000 -0.00191 -0.00134 1.91466 A35 1.91594 0.00007 0.00000 -0.00135 -0.00079 1.91516 A36 1.87864 -0.00012 0.00000 0.00066 -0.00151 1.87712 A37 1.86767 0.00000 0.00000 0.00114 0.00116 1.86883 A38 1.54569 -0.00013 0.00000 -0.00004 -0.00013 1.54556 A39 1.81142 0.00019 0.00000 -0.00522 -0.00479 1.80662 A40 2.21453 0.00008 0.00000 0.00012 0.00032 2.21485 A41 1.90681 -0.00006 0.00000 -0.00089 -0.00159 1.90522 A42 2.02039 -0.00004 0.00000 0.00294 0.00332 2.02371 A43 1.86796 0.00000 0.00000 -0.00097 -0.00094 1.86701 A44 1.54608 -0.00014 0.00000 -0.00296 -0.00305 1.54303 A45 1.81139 0.00019 0.00000 -0.00534 -0.00492 1.80647 A46 2.21434 0.00008 0.00000 0.00162 0.00181 2.21615 A47 1.90673 -0.00006 0.00000 -0.00019 -0.00092 1.90581 A48 2.02029 -0.00004 0.00000 0.00377 0.00414 2.02443 A49 1.86611 0.00012 0.00000 0.00205 -0.00075 1.86536 A50 1.86610 0.00012 0.00000 0.00215 -0.00059 1.86551 D1 -0.00007 0.00000 0.00000 0.00068 0.00068 0.00061 D2 -2.89625 0.00002 0.00000 -0.00272 -0.00268 -2.89893 D3 2.89621 -0.00002 0.00000 0.00335 0.00331 2.89952 D4 0.00003 0.00000 0.00000 -0.00005 -0.00005 -0.00002 D5 2.98641 0.00000 0.00000 0.00234 0.00229 2.98870 D6 -0.58778 -0.00001 0.00000 -0.00057 -0.00058 -0.58836 D7 1.14648 -0.00004 0.00000 0.00176 0.00164 1.14813 D8 0.09090 0.00001 0.00000 -0.00033 -0.00034 0.09055 D9 2.79989 0.00001 0.00000 -0.00324 -0.00321 2.79668 D10 -1.74903 -0.00003 0.00000 -0.00092 -0.00099 -1.75002 D11 -2.98660 0.00000 0.00000 -0.00085 -0.00080 -2.98739 D12 0.58809 0.00000 0.00000 -0.00201 -0.00200 0.58609 D13 -1.14659 0.00004 0.00000 -0.00121 -0.00109 -1.14768 D14 -0.09118 -0.00001 0.00000 0.00257 0.00258 -0.08860 D15 -2.79968 -0.00001 0.00000 0.00141 0.00138 -2.79830 D16 1.74882 0.00003 0.00000 0.00222 0.00229 1.75111 D17 -0.55736 -0.00001 0.00000 0.00324 0.00326 -0.55410 D18 1.54949 -0.00002 0.00000 0.00361 0.00361 1.55310 D19 -2.73418 -0.00001 0.00000 0.00334 0.00334 -2.73084 D20 3.00494 -0.00001 0.00000 0.00192 0.00195 3.00689 D21 -1.17140 -0.00002 0.00000 0.00230 0.00230 -1.16910 D22 0.82812 -0.00002 0.00000 0.00203 0.00203 0.83015 D23 1.21571 0.00003 0.00000 0.00007 0.00012 1.21583 D24 -2.96062 0.00002 0.00000 0.00044 0.00046 -2.96016 D25 -0.96111 0.00002 0.00000 0.00017 0.00020 -0.96091 D26 0.99228 -0.00003 0.00000 0.00230 0.00217 0.99445 D27 -3.05117 0.00000 0.00000 0.00273 0.00278 -3.04838 D28 -1.02314 -0.00005 0.00000 0.00536 0.00583 -1.01731 D29 3.10889 0.00000 0.00000 0.00191 0.00172 3.11062 D30 -0.93455 0.00004 0.00000 0.00234 0.00234 -0.93222 D31 1.09348 -0.00002 0.00000 0.00497 0.00538 1.09886 D32 -1.12891 -0.00001 0.00000 0.00160 0.00152 -1.12739 D33 1.11083 0.00003 0.00000 0.00203 0.00213 1.11296 D34 3.13886 -0.00003 0.00000 0.00466 0.00517 -3.13915 D35 2.73353 0.00001 0.00000 0.00175 0.00175 2.73528 D36 -1.55017 0.00002 0.00000 0.00168 0.00168 -1.54849 D37 0.55669 0.00001 0.00000 0.00200 0.00197 0.55866 D38 -0.82828 0.00002 0.00000 -0.00089 -0.00089 -0.82917 D39 1.17120 0.00002 0.00000 -0.00096 -0.00096 1.17025 D40 -3.00512 0.00001 0.00000 -0.00064 -0.00067 -3.00579 D41 0.96090 -0.00002 0.00000 0.00167 0.00164 0.96254 D42 2.96038 -0.00002 0.00000 0.00160 0.00158 2.96196 D43 -1.21595 -0.00003 0.00000 0.00192 0.00187 -1.21408 D44 -0.99259 0.00003 0.00000 -0.00010 0.00003 -0.99256 D45 3.05085 0.00000 0.00000 -0.00045 -0.00050 3.05035 D46 1.02281 0.00005 0.00000 -0.00300 -0.00346 1.01935 D47 -3.10919 0.00000 0.00000 0.00007 0.00026 -3.10893 D48 0.93425 -0.00004 0.00000 -0.00028 -0.00028 0.93398 D49 -1.09378 0.00002 0.00000 -0.00283 -0.00323 -1.09702 D50 1.12863 0.00001 0.00000 0.00027 0.00035 1.12898 D51 -1.11112 -0.00003 0.00000 -0.00009 -0.00018 -1.11130 D52 -3.13915 0.00003 0.00000 -0.00263 -0.00314 3.14089 D53 0.00040 0.00000 0.00000 -0.00307 -0.00307 -0.00267 D54 -2.09501 0.00002 0.00000 -0.00346 -0.00344 -2.09845 D55 2.16979 0.00002 0.00000 -0.00329 -0.00328 2.16651 D56 -2.16900 -0.00002 0.00000 -0.00282 -0.00283 -2.17184 D57 2.01878 0.00000 0.00000 -0.00320 -0.00320 2.01558 D58 0.00039 0.00000 0.00000 -0.00304 -0.00304 -0.00265 D59 2.09584 -0.00002 0.00000 -0.00301 -0.00303 2.09281 D60 0.00043 0.00000 0.00000 -0.00339 -0.00339 -0.00296 D61 -2.01796 0.00000 0.00000 -0.00323 -0.00323 -2.02119 D62 2.11012 -0.00018 0.00000 -0.12070 -0.12100 1.98912 D63 -2.05916 -0.00015 0.00000 -0.12190 -0.12156 -2.18072 D64 0.02558 -0.00009 0.00000 -0.12423 -0.12416 -0.09858 D65 -2.10998 0.00017 0.00000 0.11943 0.11974 -1.99024 D66 2.05935 0.00015 0.00000 0.12026 0.11992 2.17927 D67 -0.02543 0.00009 0.00000 0.12294 0.12288 0.09744 D68 0.00018 0.00000 0.00000 -0.00129 -0.00129 -0.00111 D69 -1.76929 0.00014 0.00000 0.00270 0.00272 -1.76657 D70 1.95093 0.00019 0.00000 -0.00805 -0.00788 1.94305 D71 1.76901 -0.00014 0.00000 -0.00034 -0.00036 1.76864 D72 -0.00047 0.00000 0.00000 0.00365 0.00365 0.00318 D73 -2.56343 0.00005 0.00000 -0.00711 -0.00695 -2.57038 D74 -1.95050 -0.00019 0.00000 0.00460 0.00443 -1.94607 D75 2.56321 -0.00005 0.00000 0.00859 0.00844 2.57165 D76 0.00025 0.00000 0.00000 -0.00216 -0.00216 -0.00191 D77 -1.97176 -0.00012 0.00000 -0.07393 -0.07382 -2.04558 D78 0.01575 -0.00006 0.00000 -0.07556 -0.07551 -0.05976 D79 2.65080 -0.00005 0.00000 -0.07209 -0.07219 2.57862 D80 1.97163 0.00013 0.00000 0.07518 0.07505 2.04669 D81 -0.01615 0.00006 0.00000 0.07898 0.07892 0.06277 D82 -2.65053 0.00005 0.00000 0.07017 0.07024 -2.58029 Item Value Threshold Converged? Maximum Force 0.000339 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.275419 0.001800 NO RMS Displacement 0.035865 0.001200 NO Predicted change in Energy=-7.365324D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.753804 0.705347 1.522792 2 6 0 0.754647 -0.705174 1.523506 3 6 0 1.091486 -1.366453 0.355944 4 6 0 1.089278 1.365384 0.353870 5 1 0 0.283127 1.246251 2.339156 6 1 0 0.284596 -1.245713 2.340495 7 1 0 0.955589 -2.444845 0.302375 8 1 0 0.953261 2.443734 0.299481 9 6 0 2.115601 0.778165 -0.592874 10 1 0 1.965986 1.171849 -1.606360 11 1 0 3.105954 1.138260 -0.285237 12 6 0 2.115354 -0.779196 -0.593199 13 1 0 3.106572 -1.139617 -0.288626 14 1 0 1.962933 -1.172537 -1.606424 15 6 0 -2.550172 0.001752 0.200992 16 6 0 -0.709996 0.690981 -0.913763 17 6 0 -0.711628 -0.691813 -0.913142 18 1 0 -3.532093 0.001494 -0.301196 19 1 0 -0.360718 1.339069 -1.704803 20 1 0 -0.361742 -1.342509 -1.701653 21 1 0 -2.685070 0.002809 1.288840 22 8 0 -1.806352 -1.146936 -0.189062 23 8 0 -1.805638 1.148727 -0.191781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410522 0.000000 3 C 2.401650 1.383456 0.000000 4 C 1.383680 2.401507 2.731839 0.000000 5 H 1.086538 2.166951 3.378283 2.146027 0.000000 6 H 2.166894 1.086555 2.145715 3.378168 2.491965 7 H 3.384353 2.134946 1.088240 3.812922 4.269060 8 H 2.135009 3.384273 3.813111 1.088254 2.458317 9 C 2.517108 2.920882 2.558995 1.514757 3.489106 10 H 3.388009 3.845338 3.325413 2.156056 4.290064 11 H 2.998165 3.492627 3.277619 2.127682 3.855834 12 C 2.921491 2.517428 1.514612 2.559102 4.007269 13 H 3.495804 3.000685 2.127792 3.279834 4.535355 14 H 3.844533 3.387454 2.155901 3.323714 4.923402 15 C 3.627459 3.629135 3.893285 3.889532 3.761397 16 C 2.842484 3.167760 3.015049 2.301977 3.446172 17 C 3.167542 2.843834 2.305848 3.013411 3.914470 18 H 4.710760 4.712224 4.866271 4.862754 4.803830 19 H 3.472914 3.980571 3.698029 2.518196 4.095943 20 H 3.979347 3.471912 2.519156 3.696393 4.842073 21 H 3.517691 3.519654 4.124021 4.120253 3.385190 22 O 3.593856 3.112356 2.956802 3.871847 4.060192 23 O 3.112409 3.596417 3.875494 2.953847 3.283001 6 7 8 9 10 6 H 0.000000 7 H 2.458065 0.000000 8 H 4.269060 4.888581 0.000000 9 C 4.006658 3.540465 2.218434 0.000000 10 H 4.924363 4.212440 2.505101 1.097509 0.000000 11 H 4.531872 4.219953 2.584617 1.097774 1.745285 12 C 3.489395 2.218444 3.540426 1.557362 2.203494 13 H 3.858378 2.584498 4.221732 2.180018 2.894864 14 H 4.289561 2.505399 4.210620 2.203595 2.344389 15 C 3.764246 4.276270 4.271653 4.796089 5.003132 16 C 3.915378 3.753208 2.703799 2.845095 2.805674 17 C 3.447523 2.707437 3.751528 3.202597 3.335177 18 H 4.806367 5.146665 5.142349 5.708304 5.770794 19 H 4.843754 4.481008 2.638935 2.771850 2.334782 20 H 4.094641 2.639439 4.479889 3.444398 3.427739 21 H 3.388760 4.496501 4.491592 5.214256 5.601890 22 O 3.283363 3.091019 4.554893 4.387573 4.649305 23 O 4.063845 4.558764 3.087054 3.959078 4.028240 11 12 13 14 15 11 H 0.000000 12 C 2.180085 0.000000 13 H 2.277880 1.097808 0.000000 14 H 2.896863 1.097530 1.745161 0.000000 15 C 5.789632 4.796640 5.791477 5.001382 0.000000 16 C 3.893145 3.201060 4.278794 3.331220 2.259195 17 C 4.279879 2.846371 3.894766 2.804463 2.258887 18 H 6.734699 5.708625 6.736035 5.768646 1.102887 19 H 3.751441 3.442912 4.491274 3.423039 3.195962 20 H 4.492813 2.771642 3.750602 2.332825 3.196298 21 H 6.107613 5.215139 6.110373 5.600708 1.096181 22 O 5.418683 3.959588 4.913938 4.027044 1.422989 23 O 4.912492 4.387733 5.419936 4.646677 1.422727 16 17 18 19 20 16 C 0.000000 17 C 1.382795 0.000000 18 H 2.968983 2.968194 0.000000 19 H 1.080628 2.207792 3.717101 0.000000 20 H 2.208423 1.080544 3.717358 2.681580 0.000000 21 H 3.037426 3.037384 1.801573 4.018719 4.018804 22 O 2.259453 1.389191 2.075969 3.250777 2.100733 23 O 1.389683 2.259382 2.075756 2.100775 3.251277 21 22 23 21 H 0.000000 22 O 2.068394 0.000000 23 O 2.068519 2.295665 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 0.808030 0.703218 1.471714 2 6 0 0.809930 -0.707301 1.469862 3 6 0 1.099462 -1.366250 0.288376 4 6 0 1.095177 1.365584 0.291295 5 1 0 0.370567 1.242304 2.307523 6 1 0 0.373907 -1.249656 2.304330 7 1 0 0.962285 -2.444655 0.238447 8 1 0 0.956274 2.443918 0.244420 9 6 0 2.082554 0.780858 -0.697478 10 1 0 1.891536 1.176208 -1.703330 11 1 0 3.084343 1.141205 -0.429749 12 6 0 2.083431 -0.776500 -0.700587 13 1 0 3.086485 -1.136662 -0.437246 14 1 0 1.890194 -1.168176 -1.707475 15 6 0 -2.546482 -0.000695 0.284188 16 6 0 -0.753695 0.691973 -0.903282 17 6 0 -0.754292 -0.690821 -0.905077 18 1 0 -3.548025 -0.000856 -0.177628 19 1 0 -0.437369 1.341735 -1.706715 20 1 0 -0.436307 -1.339844 -1.708338 21 1 0 -2.637003 -0.001665 1.376625 22 8 0 -1.818312 -1.148098 -0.137869 23 8 0 -1.819385 1.147567 -0.136497 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9396545 0.9984324 0.9294237 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.7244961131 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.04D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "H:\Comp Labs Y3\Exercises\endo3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000760 -0.000567 -0.000288 Ang= -0.11 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329173426. 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) = -500.508207004 A.U. after 12 cycles NFock= 12 Conv=0.45D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000082877 0.000163779 -0.000148308 2 6 0.000094674 -0.000141090 -0.000075573 3 6 -0.000037338 -0.000054087 0.000071497 4 6 0.000031864 0.000028757 0.000152740 5 1 -0.000121458 -0.000003600 -0.000055446 6 1 -0.000112839 0.000002519 -0.000053641 7 1 -0.000013172 0.000006788 0.000007049 8 1 -0.000040456 -0.000013218 -0.000010399 9 6 -0.000207981 -0.000057153 -0.000059301 10 1 -0.000007013 -0.000016838 0.000001166 11 1 0.000003603 0.000022716 0.000031432 12 6 -0.000148948 0.000064317 -0.000053797 13 1 -0.000002822 -0.000023239 0.000028545 14 1 -0.000008900 0.000016717 0.000002856 15 6 -0.000063300 -0.000034054 0.000146291 16 6 0.000005709 0.000040290 -0.000566582 17 6 0.000201747 -0.000037498 -0.000478447 18 1 0.000164650 -0.000006268 -0.000268372 19 1 0.000177427 -0.000020770 0.000077159 20 1 0.000146910 0.000028636 0.000048357 21 1 0.000062343 0.000004702 -0.000206753 22 8 -0.000172251 -0.000389447 0.000702529 23 8 -0.000035326 0.000418040 0.000706999 ------------------------------------------------------------------- Cartesian Forces: Max 0.000706999 RMS 0.000187384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000404048 RMS 0.000092384 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 --- -0.03895 -0.00007 0.00022 0.00189 0.00407 Eigenvalues --- 0.01336 0.01433 0.01493 0.01591 0.02274 Eigenvalues --- 0.02362 0.02509 0.02790 0.03172 0.03468 Eigenvalues --- 0.03552 0.03984 0.04262 0.04615 0.05129 Eigenvalues --- 0.05133 0.05420 0.07103 0.07152 0.07366 Eigenvalues --- 0.07438 0.07815 0.08406 0.09129 0.09408 Eigenvalues --- 0.09464 0.09952 0.10477 0.10868 0.11676 Eigenvalues --- 0.11717 0.12609 0.14480 0.18536 0.18939 Eigenvalues --- 0.23390 0.25297 0.25724 0.25909 0.28471 Eigenvalues --- 0.29585 0.29774 0.30245 0.31295 0.31678 Eigenvalues --- 0.31910 0.32521 0.33676 0.35080 0.35084 Eigenvalues --- 0.35790 0.35866 0.37336 0.38572 0.38906 Eigenvalues --- 0.41340 0.41530 0.43665 Eigenvectors required to have negative eigenvalues: R11 R8 D73 D75 D79 1 0.56229 0.56227 -0.17347 0.17338 0.15172 D82 R21 D12 D6 D17 1 -0.15147 -0.12473 -0.11792 0.11790 0.11218 RFO step: Lambda0=1.856071893D-11 Lambda=-4.17631680D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05981756 RMS(Int)= 0.03360594 Iteration 2 RMS(Cart)= 0.04543220 RMS(Int)= 0.00469950 Iteration 3 RMS(Cart)= 0.00286992 RMS(Int)= 0.00394984 Iteration 4 RMS(Cart)= 0.00000140 RMS(Int)= 0.00394984 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00394984 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66550 0.00016 0.00000 -0.00030 -0.00128 2.66422 R2 2.61478 -0.00016 0.00000 -0.00338 -0.00384 2.61094 R3 2.05326 0.00001 0.00000 -0.00066 -0.00066 2.05260 R4 2.61435 -0.00010 0.00000 0.00102 0.00055 2.61490 R5 2.05329 0.00001 0.00000 -0.00099 -0.00099 2.05230 R6 2.05648 -0.00001 0.00000 0.00029 0.00029 2.05677 R7 2.86220 -0.00007 0.00000 0.00063 0.00154 2.86374 R8 4.35742 -0.00025 0.00000 -0.05645 -0.05679 4.30063 R9 2.05650 -0.00001 0.00000 0.00001 0.00001 2.05651 R10 2.86248 -0.00009 0.00000 -0.00228 -0.00140 2.86108 R11 4.35011 -0.00025 0.00000 0.01697 0.01653 4.36663 R12 2.07399 -0.00001 0.00000 0.00039 0.00039 2.07439 R13 2.07449 0.00002 0.00000 0.00051 0.00051 2.07500 R14 2.94299 0.00002 0.00000 -0.00055 0.00177 2.94476 R15 2.07456 0.00001 0.00000 -0.00017 -0.00017 2.07438 R16 2.07403 -0.00001 0.00000 0.00007 0.00007 2.07410 R17 2.08416 -0.00002 0.00000 0.00994 0.00994 2.09410 R18 2.07148 -0.00021 0.00000 -0.00709 -0.00709 2.06439 R19 2.68906 0.00005 0.00000 -0.00755 -0.00794 2.68112 R20 2.68856 0.00010 0.00000 -0.00209 -0.00309 2.68547 R21 2.61310 0.00016 0.00000 0.00122 0.00075 2.61385 R22 2.04209 -0.00001 0.00000 0.00049 0.00049 2.04258 R23 2.62612 0.00033 0.00000 0.00155 0.00145 2.62757 R24 2.04193 -0.00001 0.00000 0.00214 0.00214 2.04407 R25 2.62519 0.00040 0.00000 0.01125 0.01192 2.63711 A1 2.06837 0.00002 0.00000 0.00214 0.00279 2.07117 A2 2.09174 0.00000 0.00000 -0.00102 -0.00145 2.09030 A3 2.09704 -0.00003 0.00000 -0.00085 -0.00115 2.09588 A4 2.06884 0.00000 0.00000 -0.00248 -0.00187 2.06697 A5 2.09163 0.00001 0.00000 0.00020 -0.00021 2.09142 A6 2.09683 -0.00003 0.00000 0.00101 0.00071 2.09754 A7 2.07693 0.00000 0.00000 -0.00196 -0.00267 2.07426 A8 2.10380 -0.00001 0.00000 -0.00090 -0.00131 2.10249 A9 1.70545 -0.00004 0.00000 -0.00285 -0.00201 1.70344 A10 2.02393 0.00003 0.00000 -0.00173 -0.00062 2.02331 A11 1.73674 0.00001 0.00000 0.00069 0.00096 1.73770 A12 1.64113 -0.00004 0.00000 0.01342 0.01218 1.65330 A13 2.07669 0.00000 0.00000 0.00063 -0.00020 2.07649 A14 2.10291 0.00000 0.00000 0.00730 0.00684 2.10975 A15 1.70717 -0.00004 0.00000 -0.01969 -0.01884 1.68832 A16 2.02371 0.00003 0.00000 0.00096 0.00206 2.02577 A17 1.73664 -0.00001 0.00000 0.00031 0.00062 1.73727 A18 1.64269 -0.00004 0.00000 -0.00100 -0.00226 1.64043 A19 1.92382 0.00000 0.00000 -0.00116 -0.00105 1.92277 A20 1.88487 -0.00004 0.00000 0.00195 0.00208 1.88695 A21 1.96892 0.00003 0.00000 -0.00007 -0.00045 1.96847 A22 1.83807 0.00001 0.00000 -0.00122 -0.00127 1.83680 A23 1.93745 -0.00001 0.00000 0.00044 0.00072 1.93817 A24 1.90522 -0.00001 0.00000 0.00004 -0.00003 1.90519 A25 1.96894 0.00002 0.00000 -0.00029 -0.00061 1.96832 A26 1.88515 -0.00003 0.00000 -0.00036 -0.00027 1.88489 A27 1.92377 0.00000 0.00000 -0.00104 -0.00093 1.92283 A28 1.90510 0.00000 0.00000 0.00144 0.00136 1.90646 A29 1.93757 0.00000 0.00000 -0.00071 -0.00044 1.93712 A30 1.83782 0.00001 0.00000 0.00110 0.00105 1.83887 A31 1.92017 0.00018 0.00000 0.00629 0.00598 1.92615 A32 1.91812 -0.00014 0.00000 0.00571 0.01027 1.92839 A33 1.91814 -0.00014 0.00000 0.00558 0.01018 1.92832 A34 1.91466 -0.00012 0.00000 -0.00337 0.00277 1.91743 A35 1.91516 -0.00012 0.00000 -0.00870 -0.00254 1.91262 A36 1.87712 0.00033 0.00000 -0.00583 -0.02762 1.84951 A37 1.86883 0.00001 0.00000 -0.00839 -0.00804 1.86080 A38 1.54556 -0.00001 0.00000 -0.01459 -0.01497 1.53059 A39 1.80662 -0.00020 0.00000 -0.03222 -0.02786 1.77876 A40 2.21485 -0.00001 0.00000 0.01055 0.01175 2.22660 A41 1.90522 0.00006 0.00000 -0.00126 -0.00888 1.89634 A42 2.02371 0.00005 0.00000 0.02137 0.02467 2.04838 A43 1.86701 0.00001 0.00000 0.01035 0.01049 1.87750 A44 1.54303 0.00000 0.00000 0.01053 0.00997 1.55300 A45 1.80647 -0.00017 0.00000 -0.02875 -0.02406 1.78240 A46 2.21615 -0.00002 0.00000 -0.00280 -0.00138 2.21478 A47 1.90581 0.00004 0.00000 -0.00778 -0.01458 1.89123 A48 2.02443 0.00006 0.00000 0.01385 0.01755 2.04198 A49 1.86536 -0.00023 0.00000 -0.01419 -0.03991 1.82545 A50 1.86551 -0.00022 0.00000 -0.01579 -0.04308 1.82243 D1 0.00061 -0.00001 0.00000 -0.00744 -0.00743 -0.00682 D2 -2.89893 0.00004 0.00000 -0.00171 -0.00133 -2.90026 D3 2.89952 -0.00005 0.00000 -0.00631 -0.00669 2.89282 D4 -0.00002 0.00000 0.00000 -0.00058 -0.00060 -0.00062 D5 2.98870 -0.00001 0.00000 -0.00675 -0.00723 2.98147 D6 -0.58836 0.00008 0.00000 0.01642 0.01641 -0.57195 D7 1.14813 0.00001 0.00000 0.00476 0.00356 1.15168 D8 0.09055 0.00002 0.00000 -0.00786 -0.00793 0.08262 D9 2.79668 0.00012 0.00000 0.01531 0.01571 2.81239 D10 -1.75002 0.00005 0.00000 0.00365 0.00286 -1.74716 D11 -2.98739 0.00001 0.00000 -0.00634 -0.00587 -2.99326 D12 0.58609 -0.00007 0.00000 0.00607 0.00612 0.59221 D13 -1.14768 0.00000 0.00000 -0.00785 -0.00675 -1.15443 D14 -0.08860 -0.00003 0.00000 -0.01220 -0.01212 -0.10072 D15 -2.79830 -0.00011 0.00000 0.00021 -0.00013 -2.79843 D16 1.75111 -0.00004 0.00000 -0.01371 -0.01300 1.73811 D17 -0.55410 0.00007 0.00000 -0.01500 -0.01477 -0.56887 D18 1.55310 0.00006 0.00000 -0.01362 -0.01364 1.53947 D19 -2.73084 0.00006 0.00000 -0.01306 -0.01303 -2.74386 D20 3.00689 -0.00001 0.00000 -0.00289 -0.00264 3.00425 D21 -1.16910 -0.00001 0.00000 -0.00151 -0.00150 -1.17060 D22 0.83015 -0.00002 0.00000 -0.00095 -0.00089 0.82926 D23 1.21583 0.00000 0.00000 -0.01026 -0.00989 1.20594 D24 -2.96016 -0.00001 0.00000 -0.00888 -0.00875 -2.96891 D25 -0.96091 -0.00001 0.00000 -0.00832 -0.00814 -0.96905 D26 0.99445 0.00000 0.00000 -0.00290 -0.00416 0.99029 D27 -3.04838 -0.00002 0.00000 0.00012 0.00044 -3.04795 D28 -1.01731 0.00002 0.00000 0.01456 0.01877 -0.99854 D29 3.11062 -0.00001 0.00000 -0.00557 -0.00727 3.10335 D30 -0.93222 -0.00002 0.00000 -0.00255 -0.00267 -0.93488 D31 1.09886 0.00002 0.00000 0.01189 0.01566 1.11452 D32 -1.12739 0.00002 0.00000 -0.00422 -0.00496 -1.13235 D33 1.11296 0.00000 0.00000 -0.00120 -0.00037 1.11259 D34 -3.13915 0.00004 0.00000 0.01324 0.01796 -3.12119 D35 2.73528 -0.00006 0.00000 -0.02503 -0.02512 2.71016 D36 -1.54849 -0.00006 0.00000 -0.02600 -0.02604 -1.57452 D37 0.55866 -0.00007 0.00000 -0.02466 -0.02493 0.53373 D38 -0.82917 0.00003 0.00000 -0.00267 -0.00272 -0.83189 D39 1.17025 0.00003 0.00000 -0.00364 -0.00363 1.16661 D40 -3.00579 0.00002 0.00000 -0.00231 -0.00253 -3.00832 D41 0.96254 0.00001 0.00000 -0.00266 -0.00281 0.95973 D42 2.96196 0.00000 0.00000 -0.00363 -0.00372 2.95824 D43 -1.21408 -0.00001 0.00000 -0.00229 -0.00262 -1.21670 D44 -0.99256 0.00000 0.00000 -0.01283 -0.01160 -1.00416 D45 3.05035 0.00001 0.00000 -0.01690 -0.01709 3.03326 D46 1.01935 -0.00002 0.00000 -0.03230 -0.03675 0.98261 D47 -3.10893 0.00001 0.00000 -0.00808 -0.00640 -3.11533 D48 0.93398 0.00002 0.00000 -0.01215 -0.01189 0.92209 D49 -1.09702 -0.00001 0.00000 -0.02754 -0.03155 -1.12856 D50 1.12898 -0.00001 0.00000 -0.00889 -0.00811 1.12087 D51 -1.11130 0.00000 0.00000 -0.01296 -0.01360 -1.12490 D52 3.14089 -0.00003 0.00000 -0.02836 -0.03326 3.10764 D53 -0.00267 0.00000 0.00000 0.02268 0.02266 0.01998 D54 -2.09845 0.00003 0.00000 0.02233 0.02245 -2.07599 D55 2.16651 0.00002 0.00000 0.02054 0.02062 2.18713 D56 -2.17184 -0.00002 0.00000 0.02392 0.02383 -2.14801 D57 2.01558 0.00001 0.00000 0.02357 0.02362 2.03920 D58 -0.00265 0.00000 0.00000 0.02179 0.02179 0.01914 D59 2.09281 -0.00002 0.00000 0.02513 0.02497 2.11778 D60 -0.00296 0.00000 0.00000 0.02477 0.02477 0.02181 D61 -2.02119 -0.00001 0.00000 0.02299 0.02294 -1.99825 D62 1.98912 -0.00017 0.00000 -0.37016 -0.37299 1.61613 D63 -2.18072 -0.00012 0.00000 -0.36087 -0.35707 -2.53780 D64 -0.09858 -0.00013 0.00000 -0.37666 -0.37451 -0.47309 D65 -1.99024 0.00019 0.00000 0.38161 0.38438 -1.60586 D66 2.17927 0.00013 0.00000 0.37581 0.37204 2.55131 D67 0.09744 0.00014 0.00000 0.38820 0.38596 0.48340 D68 -0.00111 0.00000 0.00000 0.00918 0.00919 0.00808 D69 -1.76657 -0.00001 0.00000 -0.01213 -0.01223 -1.77880 D70 1.94305 -0.00018 0.00000 -0.02256 -0.02020 1.92285 D71 1.76864 -0.00002 0.00000 -0.01232 -0.01216 1.75649 D72 0.00318 -0.00002 0.00000 -0.03363 -0.03358 -0.03040 D73 -2.57038 -0.00019 0.00000 -0.04406 -0.04154 -2.61193 D74 -1.94607 0.00019 0.00000 0.05119 0.04902 -1.89705 D75 2.57165 0.00019 0.00000 0.02987 0.02760 2.59925 D76 -0.00191 0.00002 0.00000 0.01945 0.01964 0.01772 D77 -2.04558 -0.00002 0.00000 -0.22834 -0.22482 -2.27040 D78 -0.05976 -0.00009 0.00000 -0.25405 -0.25040 -0.31015 D79 2.57862 0.00007 0.00000 -0.20124 -0.19962 2.37899 D80 2.04669 0.00000 0.00000 0.21798 0.21489 2.26158 D81 0.06277 0.00006 0.00000 0.22339 0.22014 0.28291 D82 -2.58029 -0.00007 0.00000 0.21932 0.21861 -2.36168 Item Value Threshold Converged? Maximum Force 0.000404 0.000450 YES RMS Force 0.000092 0.000300 YES Maximum Displacement 0.704372 0.001800 NO RMS Displacement 0.102184 0.001200 NO Predicted change in Energy=-4.529940D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.825043 0.708890 1.538059 2 6 0 0.816668 -0.700930 1.538220 3 6 0 1.109006 -1.361570 0.358033 4 6 0 1.132118 1.369792 0.364232 5 1 0 0.380605 1.250871 2.367842 6 1 0 0.366683 -1.238381 2.367750 7 1 0 0.969091 -2.439924 0.311328 8 1 0 0.994459 2.448181 0.314885 9 6 0 2.111172 0.777990 -0.627468 10 1 0 1.912291 1.167790 -1.634189 11 1 0 3.116244 1.138652 -0.371638 12 6 0 2.109777 -0.780293 -0.620280 13 1 0 3.107614 -1.141476 -0.339476 14 1 0 1.929415 -1.177920 -1.627265 15 6 0 -2.609034 -0.008154 0.133723 16 6 0 -0.730037 0.691321 -0.823833 17 6 0 -0.717869 -0.691814 -0.822308 18 1 0 -3.397849 -0.004504 -0.644577 19 1 0 -0.410831 1.352398 -1.617180 20 1 0 -0.408456 -1.339430 -1.631555 21 1 0 -3.057807 -0.010551 1.129713 22 8 0 -1.766752 -1.139723 -0.018172 23 8 0 -1.766768 1.127813 -0.006513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409845 0.000000 3 C 2.399980 1.383745 0.000000 4 C 1.381650 2.401176 2.731467 0.000000 5 H 1.086190 2.165168 3.375612 2.143214 0.000000 6 H 2.165721 1.086029 2.145969 3.376765 2.489292 7 H 3.382403 2.133682 1.088396 3.813570 4.265857 8 H 2.133070 3.383055 3.811717 1.088260 2.454588 9 C 2.519606 2.924577 2.559934 1.514017 3.491470 10 H 3.384650 3.841443 3.318415 2.154800 4.285933 11 H 3.013510 3.509939 3.288242 2.128776 3.873120 12 C 2.920041 2.517450 1.515428 2.558896 4.005564 13 H 3.486994 2.994705 2.128237 3.271736 4.526530 14 H 3.846943 3.389104 2.155970 3.330552 4.925314 15 C 3.778782 3.766694 3.963063 3.993505 3.938830 16 C 2.827917 3.148007 2.998874 2.310723 3.425407 17 C 3.148632 2.815489 2.275796 3.013395 3.893293 18 H 4.806833 4.797058 4.812338 4.840143 4.992730 19 H 3.449206 3.959730 3.684697 2.511372 4.064122 20 H 3.970339 3.457758 2.502327 3.700867 4.829851 21 H 3.969996 3.956648 4.447817 4.477363 3.866113 22 O 3.543533 3.047779 2.908733 3.853225 4.002393 23 O 3.046093 3.522022 3.820994 2.932498 3.203735 6 7 8 9 10 6 H 0.000000 7 H 2.456720 0.000000 8 H 4.266040 4.888173 0.000000 9 C 4.010028 3.541279 2.219148 0.000000 10 H 4.918748 4.205980 2.506134 1.097718 0.000000 11 H 4.551331 4.228820 2.586146 1.098042 1.744817 12 C 3.489491 2.218881 3.541401 1.558300 2.205004 13 H 3.853721 2.585110 4.216545 2.181785 2.904787 14 H 4.290214 2.504600 4.218376 2.204135 2.345782 15 C 3.919085 4.329899 4.364810 4.845387 4.995071 16 C 3.887511 3.739027 2.712402 2.849304 2.804567 17 C 3.413423 2.680831 3.752979 3.194019 3.321900 18 H 4.976773 5.090697 5.121387 5.564342 5.527313 19 H 4.816257 4.472700 2.628395 2.769472 2.330508 20 H 4.074984 2.623647 4.483615 3.440956 3.416434 21 H 3.842842 4.773628 4.809384 5.516143 5.807712 22 O 3.202171 3.046955 4.539633 4.368885 4.633733 23 O 3.973363 4.507183 3.077506 3.942889 4.023233 11 12 13 14 15 11 H 0.000000 12 C 2.181089 0.000000 13 H 2.280371 1.097717 0.000000 14 H 2.889925 1.097568 1.745818 0.000000 15 C 5.860832 4.840650 5.847084 5.006690 0.000000 16 C 3.898520 3.204938 4.280340 3.348469 2.221893 17 C 4.272485 2.836234 3.881963 2.809335 2.226632 18 H 6.619268 5.562049 6.611115 5.542772 1.108149 19 H 3.746641 3.449007 4.497932 3.446645 3.122316 20 H 4.489074 2.770706 3.751187 2.343447 3.119462 21 H 6.457061 5.509892 6.438162 5.816878 1.092429 22 O 5.399961 3.939442 4.884944 4.031413 1.418787 23 O 4.896656 4.364078 5.387034 4.648118 1.421091 16 17 18 19 20 16 C 0.000000 17 C 1.383190 0.000000 18 H 2.762884 2.772414 0.000000 19 H 1.080887 2.214701 3.421902 0.000000 20 H 2.209022 1.081676 3.419448 2.691867 0.000000 21 H 3.118891 3.122470 1.806591 4.050869 4.050875 22 O 2.253128 1.395497 2.083647 3.256688 2.118456 23 O 1.390449 2.253165 2.085591 2.117369 3.251624 21 22 23 21 H 0.000000 22 O 2.063854 0.000000 23 O 2.062442 2.267566 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 0.842621 0.721034 1.455436 2 6 0 0.827686 -0.688650 1.470614 3 6 0 1.090619 -1.362967 0.291243 4 6 0 1.126584 1.368166 0.268195 5 1 0 0.419282 1.273793 2.289131 6 1 0 0.393766 -1.215227 2.315534 7 1 0 0.944679 -2.441052 0.259003 8 1 0 0.992886 2.446644 0.210574 9 6 0 2.080569 0.761288 -0.738711 10 1 0 1.861161 1.141552 -1.744814 11 1 0 3.092752 1.119676 -0.509059 12 6 0 2.072077 -0.796810 -0.715101 13 1 0 3.074220 -1.159924 -0.452729 14 1 0 1.867509 -1.204014 -1.713596 15 6 0 -2.625147 0.006206 0.135284 16 6 0 -0.764678 0.686474 -0.871044 17 6 0 -0.758921 -0.696613 -0.855240 18 1 0 -3.431054 0.005609 -0.625311 19 1 0 -0.460123 1.337686 -1.678191 20 1 0 -0.470606 -1.354126 -1.664298 21 1 0 -3.051660 0.016376 1.140960 22 8 0 -1.791732 -1.130989 -0.023355 23 8 0 -1.780927 1.136518 -0.035553 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9697826 0.9968229 0.9246691 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.6798678400 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.00D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "H:\Comp Labs Y3\Exercises\endo3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 0.005957 -0.000956 0.002354 Ang= 0.74 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=329173426. 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) = -500.507847403 A.U. after 14 cycles NFock= 14 Conv=0.41D-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 0.000317670 0.000026001 0.000738334 2 6 0.000141346 -0.000225348 0.000004398 3 6 0.000244720 -0.000110055 0.000096287 4 6 -0.000417600 0.000370035 -0.000624836 5 1 -0.000101532 -0.000003488 -0.000036153 6 1 -0.000197919 0.000019885 -0.000059685 7 1 -0.000000355 0.000041254 -0.000129556 8 1 0.000271283 0.000018454 0.000020168 9 6 0.000118789 -0.000479559 0.000002763 10 1 -0.000054084 -0.000127801 0.000108684 11 1 -0.000148040 -0.000002640 0.000071228 12 6 -0.000473695 0.000393156 -0.000018171 13 1 -0.000083797 0.000018094 0.000097652 14 1 -0.000018802 0.000123091 0.000078472 15 6 0.001630939 0.000408765 0.002804944 16 6 0.003711085 0.001597086 -0.000401525 17 6 0.001120865 -0.001672235 -0.001077424 18 1 0.002218667 0.000141056 0.000198406 19 1 -0.000149045 -0.000080382 -0.000196453 20 1 0.000106680 -0.000026054 0.000049515 21 1 0.000783377 -0.000188091 0.000491095 22 8 -0.003525106 -0.001922462 -0.001040119 23 8 -0.005495444 0.001681237 -0.001178026 ------------------------------------------------------------------- Cartesian Forces: Max 0.005495444 RMS 0.001156785 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002872012 RMS 0.000545963 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 --- -0.03893 0.00022 0.00181 0.00247 0.00409 Eigenvalues --- 0.01336 0.01433 0.01493 0.01591 0.02274 Eigenvalues --- 0.02359 0.02509 0.02791 0.03172 0.03466 Eigenvalues --- 0.03552 0.03984 0.04262 0.04613 0.05128 Eigenvalues --- 0.05132 0.05420 0.07102 0.07152 0.07365 Eigenvalues --- 0.07439 0.07815 0.08406 0.09125 0.09290 Eigenvalues --- 0.09467 0.09906 0.10477 0.10858 0.11675 Eigenvalues --- 0.11715 0.12489 0.14470 0.18459 0.18910 Eigenvalues --- 0.22690 0.25185 0.25312 0.25720 0.28382 Eigenvalues --- 0.28472 0.29729 0.30240 0.31290 0.31665 Eigenvalues --- 0.31685 0.32529 0.33680 0.35076 0.35080 Eigenvalues --- 0.35788 0.35865 0.36877 0.38568 0.38840 Eigenvalues --- 0.41297 0.41326 0.43661 Eigenvectors required to have negative eigenvalues: R8 R11 D73 D75 D82 1 -0.56334 -0.56145 0.17405 -0.17324 0.15492 D79 R21 D6 D12 D17 1 -0.15362 0.12392 -0.11806 0.11796 -0.11224 RFO step: Lambda0=8.973535764D-06 Lambda=-1.47336148D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05494716 RMS(Int)= 0.00360706 Iteration 2 RMS(Cart)= 0.00436088 RMS(Int)= 0.00117827 Iteration 3 RMS(Cart)= 0.00000707 RMS(Int)= 0.00117826 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00117826 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66422 0.00050 0.00000 0.00256 0.00222 2.66644 R2 2.61094 0.00069 0.00000 0.00287 0.00272 2.61366 R3 2.05260 0.00001 0.00000 0.00029 0.00029 2.05289 R4 2.61490 0.00019 0.00000 -0.00112 -0.00129 2.61361 R5 2.05230 0.00003 0.00000 0.00059 0.00059 2.05289 R6 2.05677 -0.00004 0.00000 -0.00034 -0.00034 2.05643 R7 2.86374 -0.00029 0.00000 -0.00249 -0.00220 2.86155 R8 4.30063 -0.00023 0.00000 0.04139 0.04131 4.34194 R9 2.05651 -0.00002 0.00000 -0.00004 -0.00004 2.05647 R10 2.86108 -0.00009 0.00000 0.00021 0.00047 2.86155 R11 4.36663 -0.00021 0.00000 -0.01644 -0.01658 4.35005 R12 2.07439 -0.00014 0.00000 -0.00039 -0.00039 2.07399 R13 2.07500 -0.00012 0.00000 -0.00045 -0.00045 2.07455 R14 2.94476 -0.00022 0.00000 -0.00333 -0.00262 2.94214 R15 2.07438 -0.00006 0.00000 0.00024 0.00024 2.07462 R16 2.07410 -0.00011 0.00000 -0.00032 -0.00032 2.07378 R17 2.09410 -0.00172 0.00000 -0.00760 -0.00760 2.08649 R18 2.06439 0.00013 0.00000 0.00322 0.00322 2.06761 R19 2.68112 -0.00022 0.00000 0.00518 0.00515 2.68627 R20 2.68547 -0.00082 0.00000 -0.00003 -0.00034 2.68513 R21 2.61385 0.00205 0.00000 0.00172 0.00156 2.61540 R22 2.04258 0.00005 0.00000 -0.00014 -0.00014 2.04244 R23 2.62757 0.00287 0.00000 0.00656 0.00645 2.63401 R24 2.04407 0.00001 0.00000 -0.00145 -0.00145 2.04262 R25 2.63711 0.00176 0.00000 -0.00379 -0.00354 2.63357 A1 2.07117 -0.00008 0.00000 -0.00222 -0.00201 2.06916 A2 2.09030 0.00006 0.00000 0.00066 0.00052 2.09081 A3 2.09588 0.00002 0.00000 0.00041 0.00031 2.09619 A4 2.06697 0.00010 0.00000 0.00152 0.00171 2.06868 A5 2.09142 -0.00004 0.00000 -0.00058 -0.00071 2.09071 A6 2.09754 -0.00005 0.00000 -0.00071 -0.00080 2.09675 A7 2.07426 0.00010 0.00000 0.00314 0.00290 2.07717 A8 2.10249 -0.00020 0.00000 0.00118 0.00104 2.10353 A9 1.70344 0.00020 0.00000 -0.00241 -0.00213 1.70131 A10 2.02331 0.00012 0.00000 0.00044 0.00075 2.02406 A11 1.73770 -0.00013 0.00000 -0.00204 -0.00197 1.73573 A12 1.65330 -0.00012 0.00000 -0.00671 -0.00709 1.64621 A13 2.07649 0.00011 0.00000 0.00109 0.00081 2.07730 A14 2.10975 -0.00029 0.00000 -0.00360 -0.00373 2.10602 A15 1.68832 0.00016 0.00000 0.01045 0.01072 1.69904 A16 2.02577 0.00014 0.00000 -0.00250 -0.00217 2.02360 A17 1.73727 0.00003 0.00000 0.00021 0.00030 1.73757 A18 1.64043 -0.00012 0.00000 0.00151 0.00111 1.64155 A19 1.92277 -0.00004 0.00000 -0.00012 -0.00008 1.92269 A20 1.88695 -0.00012 0.00000 -0.00145 -0.00141 1.88553 A21 1.96847 0.00018 0.00000 0.00102 0.00090 1.96937 A22 1.83680 0.00008 0.00000 0.00100 0.00099 1.83778 A23 1.93817 -0.00007 0.00000 -0.00098 -0.00089 1.93728 A24 1.90519 -0.00004 0.00000 0.00051 0.00049 1.90569 A25 1.96832 0.00032 0.00000 0.00134 0.00125 1.96957 A26 1.88489 -0.00017 0.00000 -0.00100 -0.00098 1.88391 A27 1.92283 -0.00005 0.00000 0.00102 0.00104 1.92387 A28 1.90646 -0.00011 0.00000 -0.00095 -0.00098 1.90548 A29 1.93712 -0.00011 0.00000 -0.00018 -0.00010 1.93702 A30 1.83887 0.00010 0.00000 -0.00040 -0.00041 1.83846 A31 1.92615 0.00120 0.00000 0.00374 0.00359 1.92974 A32 1.92839 -0.00149 0.00000 -0.01475 -0.01320 1.91520 A33 1.92832 -0.00163 0.00000 -0.01544 -0.01386 1.91446 A34 1.91743 -0.00036 0.00000 -0.00457 -0.00302 1.91442 A35 1.91262 -0.00016 0.00000 0.00148 0.00306 1.91568 A36 1.84951 0.00246 0.00000 0.03040 0.02400 1.87351 A37 1.86080 -0.00006 0.00000 0.00678 0.00691 1.86771 A38 1.53059 0.00036 0.00000 0.01233 0.01221 1.54280 A39 1.77876 0.00034 0.00000 0.01237 0.01355 1.79231 A40 2.22660 -0.00025 0.00000 -0.00836 -0.00804 2.21856 A41 1.89634 -0.00023 0.00000 0.00749 0.00514 1.90148 A42 2.04838 0.00018 0.00000 -0.01574 -0.01472 2.03366 A43 1.87750 -0.00017 0.00000 -0.00848 -0.00847 1.86903 A44 1.55300 0.00028 0.00000 -0.00675 -0.00697 1.54602 A45 1.78240 -0.00001 0.00000 0.00471 0.00617 1.78858 A46 2.21478 -0.00020 0.00000 0.00199 0.00244 2.21722 A47 1.89123 0.00008 0.00000 0.01296 0.01093 1.90216 A48 2.04198 0.00006 0.00000 -0.00948 -0.00843 2.03354 A49 1.82545 -0.00067 0.00000 0.03266 0.02503 1.85048 A50 1.82243 -0.00074 0.00000 0.03697 0.02857 1.85099 D1 -0.00682 0.00007 0.00000 0.00799 0.00799 0.00118 D2 -2.90026 0.00006 0.00000 0.00706 0.00718 -2.89308 D3 2.89282 0.00003 0.00000 0.00275 0.00264 2.89546 D4 -0.00062 0.00001 0.00000 0.00182 0.00182 0.00120 D5 2.98147 0.00011 0.00000 0.00549 0.00535 2.98682 D6 -0.57195 0.00005 0.00000 -0.00889 -0.00890 -0.58085 D7 1.15168 -0.00005 0.00000 -0.00136 -0.00173 1.14996 D8 0.08262 0.00015 0.00000 0.01072 0.01070 0.09332 D9 2.81239 0.00009 0.00000 -0.00367 -0.00355 2.80884 D10 -1.74716 -0.00001 0.00000 0.00387 0.00362 -1.74354 D11 -2.99326 -0.00009 0.00000 0.00449 0.00464 -2.98863 D12 0.59221 -0.00016 0.00000 -0.00763 -0.00761 0.58460 D13 -1.15443 -0.00009 0.00000 0.00154 0.00186 -1.15257 D14 -0.10072 -0.00007 0.00000 0.00545 0.00547 -0.09525 D15 -2.79843 -0.00015 0.00000 -0.00667 -0.00678 -2.80521 D16 1.73811 -0.00008 0.00000 0.00249 0.00270 1.74081 D17 -0.56887 0.00006 0.00000 0.00838 0.00844 -0.56043 D18 1.53947 0.00001 0.00000 0.00735 0.00733 1.54680 D19 -2.74386 0.00001 0.00000 0.00685 0.00685 -2.73701 D20 3.00425 -0.00001 0.00000 -0.00406 -0.00398 3.00027 D21 -1.17060 -0.00006 0.00000 -0.00509 -0.00508 -1.17568 D22 0.82926 -0.00007 0.00000 -0.00558 -0.00556 0.82370 D23 1.20594 0.00018 0.00000 0.00163 0.00177 1.20771 D24 -2.96891 0.00013 0.00000 0.00060 0.00066 -2.96825 D25 -0.96905 0.00012 0.00000 0.00011 0.00018 -0.96887 D26 0.99029 -0.00001 0.00000 0.00305 0.00267 0.99296 D27 -3.04795 -0.00015 0.00000 0.00059 0.00074 -3.04721 D28 -0.99854 -0.00003 0.00000 -0.01029 -0.00902 -1.00756 D29 3.10335 0.00011 0.00000 0.00514 0.00461 3.10797 D30 -0.93488 -0.00003 0.00000 0.00268 0.00269 -0.93220 D31 1.11452 0.00009 0.00000 -0.00819 -0.00707 1.10745 D32 -1.13235 0.00019 0.00000 0.00366 0.00342 -1.12894 D33 1.11259 0.00004 0.00000 0.00121 0.00149 1.11408 D34 -3.12119 0.00016 0.00000 -0.00967 -0.00826 -3.12945 D35 2.71016 0.00000 0.00000 0.00973 0.00970 2.71986 D36 -1.57452 0.00001 0.00000 0.01006 0.01005 -1.56447 D37 0.53373 -0.00001 0.00000 0.01035 0.01027 0.54400 D38 -0.83189 -0.00006 0.00000 -0.00344 -0.00345 -0.83534 D39 1.16661 -0.00006 0.00000 -0.00311 -0.00310 1.16351 D40 -3.00832 -0.00008 0.00000 -0.00282 -0.00288 -3.01120 D41 0.95973 -0.00006 0.00000 -0.00288 -0.00293 0.95680 D42 2.95824 -0.00005 0.00000 -0.00255 -0.00258 2.95565 D43 -1.21670 -0.00007 0.00000 -0.00226 -0.00236 -1.21906 D44 -1.00416 0.00008 0.00000 0.00519 0.00557 -0.99859 D45 3.03326 0.00023 0.00000 0.00846 0.00836 3.04162 D46 0.98261 -0.00006 0.00000 0.02111 0.01969 1.00230 D47 -3.11533 -0.00009 0.00000 0.00121 0.00176 -3.11357 D48 0.92209 0.00006 0.00000 0.00449 0.00455 0.92663 D49 -1.12856 -0.00022 0.00000 0.01714 0.01588 -1.11269 D50 1.12087 -0.00021 0.00000 0.00341 0.00368 1.12455 D51 -1.12490 -0.00006 0.00000 0.00669 0.00647 -1.11843 D52 3.10764 -0.00035 0.00000 0.01934 0.01780 3.12544 D53 0.01998 -0.00004 0.00000 -0.00943 -0.00943 0.01055 D54 -2.07599 0.00005 0.00000 -0.00838 -0.00833 -2.08433 D55 2.18713 0.00006 0.00000 -0.00723 -0.00720 2.17994 D56 -2.14801 -0.00007 0.00000 -0.00929 -0.00931 -2.15732 D57 2.03920 0.00002 0.00000 -0.00823 -0.00822 2.03098 D58 0.01914 0.00003 0.00000 -0.00708 -0.00708 0.01206 D59 2.11778 -0.00010 0.00000 -0.01025 -0.01029 2.10749 D60 0.02181 -0.00001 0.00000 -0.00920 -0.00920 0.01261 D61 -1.99825 0.00000 0.00000 -0.00804 -0.00806 -2.00631 D62 1.61613 -0.00024 0.00000 0.18718 0.18618 1.80231 D63 -2.53780 0.00004 0.00000 0.17910 0.18011 -2.35769 D64 -0.47309 0.00106 0.00000 0.19563 0.19591 -0.27718 D65 -1.60586 -0.00009 0.00000 -0.19779 -0.19683 -1.80269 D66 2.55131 -0.00042 0.00000 -0.19340 -0.19434 2.35697 D67 0.48340 -0.00130 0.00000 -0.20579 -0.20614 0.27726 D68 0.00808 0.00001 0.00000 -0.00468 -0.00468 0.00340 D69 -1.77880 -0.00012 0.00000 0.01052 0.01057 -1.76824 D70 1.92285 -0.00005 0.00000 0.00267 0.00337 1.92623 D71 1.75649 0.00033 0.00000 0.01377 0.01377 1.77025 D72 -0.03040 0.00020 0.00000 0.02897 0.02901 -0.00138 D73 -2.61193 0.00027 0.00000 0.02112 0.02182 -2.59010 D74 -1.89705 -0.00024 0.00000 -0.02516 -0.02574 -1.92278 D75 2.59925 -0.00037 0.00000 -0.00996 -0.01049 2.58876 D76 0.01772 -0.00030 0.00000 -0.01781 -0.01768 0.00004 D77 -2.27040 0.00141 0.00000 0.12098 0.12183 -2.14857 D78 -0.31015 0.00141 0.00000 0.13688 0.13778 -0.17237 D79 2.37899 0.00078 0.00000 0.10404 0.10442 2.48341 D80 2.26158 -0.00116 0.00000 -0.11251 -0.11318 2.14840 D81 0.28291 -0.00100 0.00000 -0.11004 -0.11070 0.17221 D82 -2.36168 -0.00084 0.00000 -0.12027 -0.12017 -2.48185 Item Value Threshold Converged? Maximum Force 0.002872 0.000450 NO RMS Force 0.000546 0.000300 NO Maximum Displacement 0.362247 0.001800 NO RMS Displacement 0.054821 0.001200 NO Predicted change in Energy=-9.660328D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.786591 0.706401 1.528929 2 6 0 0.782673 -0.704614 1.528660 3 6 0 1.103282 -1.365792 0.356947 4 6 0 1.109416 1.366827 0.357365 5 1 0 0.324002 1.247331 2.349631 6 1 0 0.316074 -1.243178 2.348645 7 1 0 0.964340 -2.443812 0.304246 8 1 0 0.974709 2.445425 0.305024 9 6 0 2.113872 0.776931 -0.610153 10 1 0 1.938784 1.166140 -1.621286 11 1 0 3.110807 1.140250 -0.328562 12 6 0 2.116126 -0.779969 -0.604280 13 1 0 3.110564 -1.138021 -0.307381 14 1 0 1.954368 -1.176988 -1.614475 15 6 0 -2.579504 -0.001582 0.176941 16 6 0 -0.716128 0.693606 -0.872728 17 6 0 -0.715018 -0.690405 -0.874661 18 1 0 -3.475560 -0.000884 -0.468177 19 1 0 -0.383888 1.347150 -1.666863 20 1 0 -0.382467 -1.340092 -1.671954 21 1 0 -2.866115 -0.004211 1.232863 22 8 0 -1.784954 -1.145726 -0.106478 23 8 0 -1.787190 1.144240 -0.102923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411021 0.000000 3 C 2.401629 1.383061 0.000000 4 C 1.383091 2.401991 2.732626 0.000000 5 H 1.086345 2.166670 3.377348 2.144826 0.000000 6 H 2.166606 1.086343 2.145132 3.377383 2.490522 7 H 3.384566 2.134714 1.088214 3.813770 4.268274 8 H 2.134839 3.384805 3.813738 1.088236 2.457492 9 C 2.518396 2.922599 2.558873 1.514266 3.490735 10 H 3.385670 3.841676 3.319962 2.154806 4.287458 11 H 3.006738 3.503284 3.283340 2.127768 3.866583 12 C 2.920196 2.516587 1.514265 2.558703 4.005901 13 H 3.489237 2.996325 2.126591 3.274254 4.529298 14 H 3.846017 3.387522 2.155573 3.327626 4.924383 15 C 3.695904 3.691291 3.931460 3.938684 3.835455 16 C 2.833070 3.157227 3.010560 2.301949 3.431046 17 C 3.159611 2.831825 2.297655 3.013081 3.902620 18 H 4.759686 4.755537 4.848669 4.855323 4.892315 19 H 3.463187 3.972652 3.696962 2.515521 4.079620 20 H 3.974982 3.464868 2.514865 3.697468 4.833943 21 H 3.732946 3.727158 4.286868 4.295473 3.604216 22 O 3.566199 3.075868 2.933444 3.860758 4.025778 23 O 3.078797 3.561533 3.855718 2.941384 3.237712 6 7 8 9 10 6 H 0.000000 7 H 2.457913 0.000000 8 H 4.268018 4.889248 0.000000 9 C 4.008416 3.539877 2.217908 0.000000 10 H 4.919182 4.205825 2.505331 1.097511 0.000000 11 H 4.545184 4.225312 2.582214 1.097803 1.745119 12 C 3.489200 2.218198 3.540175 1.556913 2.202973 13 H 3.856774 2.585625 4.216397 2.179932 2.899753 14 H 4.288905 2.503295 4.214983 2.202704 2.343190 15 C 3.826517 4.305754 4.317021 4.822175 5.001212 16 C 3.897924 3.748684 2.704607 2.843377 2.798605 17 C 3.429054 2.698981 3.752368 3.197758 3.323684 18 H 4.884083 5.126133 5.136843 5.645077 5.657449 19 H 4.829498 4.480444 2.634450 2.771388 2.330160 20 H 4.081980 2.633904 4.481128 3.441064 3.416428 21 H 3.592538 4.635338 4.649035 5.367230 5.709899 22 O 3.232869 3.067953 4.547685 4.376202 4.637412 23 O 4.016673 4.539914 3.080193 3.951010 4.023530 11 12 13 14 15 11 H 0.000000 12 C 2.180058 0.000000 13 H 2.278369 1.097842 0.000000 14 H 2.891455 1.097398 1.745509 0.000000 15 C 5.825714 4.823394 5.822622 5.014653 0.000000 16 C 3.891149 3.203927 4.279959 3.343779 2.248835 17 C 4.276266 2.845435 3.893230 2.812420 2.248700 18 H 6.685948 5.647340 6.685504 5.672859 1.104126 19 H 3.747899 3.450186 4.498384 3.441142 3.168504 20 H 4.489962 2.774280 3.755550 2.343225 3.168121 21 H 6.282629 5.366527 6.275234 5.720121 1.094132 22 O 5.407724 3.949684 4.899644 4.032066 1.421514 23 O 4.903193 4.380618 5.407264 4.655335 1.420912 16 17 18 19 20 16 C 0.000000 17 C 1.384013 0.000000 18 H 2.874098 2.874241 0.000000 19 H 1.080812 2.211077 3.579452 0.000000 20 H 2.210434 1.080907 3.579075 2.687248 0.000000 21 H 3.089159 3.088646 1.806923 4.049202 4.048585 22 O 2.261121 1.393623 2.073557 3.257640 2.110796 23 O 1.393859 2.260764 2.072513 2.111005 3.256841 21 22 23 21 H 0.000000 22 O 2.065381 0.000000 23 O 2.065755 2.289970 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 0.818633 0.707421 1.466626 2 6 0 0.814117 -0.703592 1.467733 3 6 0 1.099349 -1.365943 0.287567 4 6 0 1.106637 1.366673 0.285363 5 1 0 0.380962 1.249279 2.300281 6 1 0 0.371965 -1.241226 2.301755 7 1 0 0.958445 -2.443947 0.239998 8 1 0 0.970879 2.445284 0.236101 9 6 0 2.081532 0.775478 -0.711165 10 1 0 1.876518 1.163875 -1.716971 11 1 0 3.086576 1.138601 -0.459767 12 6 0 2.083308 -0.781417 -0.703973 13 1 0 3.086012 -1.139650 -0.436554 14 1 0 1.891317 -1.179253 -1.708537 15 6 0 -2.586597 -0.000252 0.216299 16 6 0 -0.755077 0.693182 -0.889116 17 6 0 -0.754604 -0.690831 -0.889846 18 1 0 -3.501500 0.000277 -0.401798 19 1 0 -0.446404 1.345879 -1.693393 20 1 0 -0.446261 -1.341367 -1.696125 21 1 0 -2.841577 -0.001826 1.280304 22 8 0 -1.801335 -1.144999 -0.089677 23 8 0 -1.802506 1.144969 -0.088101 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9524267 0.9978620 0.9265386 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.9563969280 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.02D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "H:\Comp Labs Y3\Exercises\endo3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.004756 0.001380 -0.001843 Ang= -0.61 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=329173426. 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) = -500.508371174 A.U. after 12 cycles NFock= 12 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 -0.000016029 -0.000056418 -0.000186547 2 6 -0.000101070 0.000100274 -0.000041377 3 6 0.000014688 0.000047774 0.000096944 4 6 -0.000087539 -0.000118751 0.000121688 5 1 0.000007724 -0.000005908 0.000013350 6 1 0.000007103 0.000008067 0.000006046 7 1 -0.000017546 -0.000011527 0.000043453 8 1 -0.000028736 0.000004515 0.000058208 9 6 0.000008339 0.000078256 0.000001228 10 1 0.000021216 0.000016136 -0.000019884 11 1 0.000008733 0.000006780 0.000002314 12 6 0.000061823 -0.000062075 -0.000001700 13 1 0.000007433 -0.000009699 -0.000051373 14 1 -0.000028748 -0.000018895 -0.000017861 15 6 0.000158325 -0.000239161 -0.001161088 16 6 -0.001116492 -0.000334725 0.000344792 17 6 -0.000647253 0.000320129 0.000239450 18 1 -0.000576735 -0.000061646 0.000253396 19 1 0.000042796 -0.000004252 0.000026526 20 1 0.000083961 -0.000002363 0.000053803 21 1 0.000156691 0.000063235 -0.000108044 22 8 0.000754690 0.000323432 0.000153978 23 8 0.001286627 -0.000043178 0.000172697 ------------------------------------------------------------------- Cartesian Forces: Max 0.001286627 RMS 0.000305980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001028103 RMS 0.000148439 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 --- -0.03895 0.00022 0.00187 0.00366 0.00425 Eigenvalues --- 0.01336 0.01434 0.01493 0.01593 0.02276 Eigenvalues --- 0.02363 0.02509 0.02792 0.03172 0.03470 Eigenvalues --- 0.03553 0.03984 0.04262 0.04615 0.05129 Eigenvalues --- 0.05133 0.05421 0.07104 0.07152 0.07366 Eigenvalues --- 0.07439 0.07826 0.08406 0.09134 0.09367 Eigenvalues --- 0.09491 0.10001 0.10479 0.10864 0.11675 Eigenvalues --- 0.11713 0.12572 0.14476 0.18510 0.18930 Eigenvalues --- 0.23126 0.25301 0.25722 0.25743 0.28472 Eigenvalues --- 0.29162 0.29736 0.30244 0.31293 0.31682 Eigenvalues --- 0.31849 0.32540 0.33691 0.35079 0.35082 Eigenvalues --- 0.35789 0.35866 0.37199 0.38570 0.38886 Eigenvalues --- 0.41334 0.41454 0.43665 Eigenvectors required to have negative eigenvalues: R8 R11 D75 D73 D82 1 0.56355 0.56128 0.17324 -0.17310 -0.15579 D79 R21 D12 D6 D17 1 0.15516 -0.12426 -0.11811 0.11771 0.11248 RFO step: Lambda0=6.184204010D-07 Lambda=-2.34418157D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00822796 RMS(Int)= 0.00004483 Iteration 2 RMS(Cart)= 0.00005435 RMS(Int)= 0.00001431 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001431 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66644 -0.00015 0.00000 -0.00071 -0.00070 2.66574 R2 2.61366 -0.00016 0.00000 0.00070 0.00071 2.61437 R3 2.05289 0.00000 0.00000 -0.00005 -0.00005 2.05285 R4 2.61361 -0.00005 0.00000 -0.00060 -0.00059 2.61301 R5 2.05289 0.00000 0.00000 0.00003 0.00003 2.05293 R6 2.05643 0.00001 0.00000 0.00005 0.00005 2.05648 R7 2.86155 0.00003 0.00000 -0.00037 -0.00037 2.86118 R8 4.34194 -0.00002 0.00000 0.01282 0.01282 4.35476 R9 2.05647 0.00001 0.00000 0.00007 0.00007 2.05654 R10 2.86155 0.00002 0.00000 0.00077 0.00076 2.86231 R11 4.35005 -0.00004 0.00000 -0.01954 -0.01954 4.33051 R12 2.07399 0.00002 0.00000 -0.00014 -0.00014 2.07385 R13 2.07455 0.00001 0.00000 -0.00006 -0.00006 2.07449 R14 2.94214 0.00002 0.00000 0.00036 0.00035 2.94249 R15 2.07462 0.00000 0.00000 0.00005 0.00005 2.07467 R16 2.07378 0.00003 0.00000 0.00033 0.00033 2.07411 R17 2.08649 0.00032 0.00000 0.00106 0.00106 2.08756 R18 2.06761 -0.00015 0.00000 -0.00046 -0.00046 2.06715 R19 2.68627 -0.00026 0.00000 -0.00035 -0.00035 2.68592 R20 2.68513 0.00004 0.00000 -0.00034 -0.00034 2.68480 R21 2.61540 -0.00035 0.00000 -0.00036 -0.00037 2.61504 R22 2.04244 -0.00001 0.00000 0.00044 0.00044 2.04287 R23 2.63401 -0.00103 0.00000 -0.00090 -0.00090 2.63311 R24 2.04262 -0.00001 0.00000 -0.00031 -0.00031 2.04230 R25 2.63357 -0.00078 0.00000 -0.00394 -0.00394 2.62963 A1 2.06916 0.00003 0.00000 -0.00123 -0.00124 2.06792 A2 2.09081 -0.00002 0.00000 0.00032 0.00032 2.09114 A3 2.09619 0.00000 0.00000 0.00088 0.00088 2.09707 A4 2.06868 -0.00002 0.00000 0.00093 0.00092 2.06960 A5 2.09071 0.00000 0.00000 -0.00003 -0.00002 2.09069 A6 2.09675 0.00002 0.00000 -0.00054 -0.00053 2.09621 A7 2.07717 -0.00002 0.00000 -0.00019 -0.00020 2.07697 A8 2.10353 0.00006 0.00000 0.00334 0.00330 2.10682 A9 1.70131 -0.00008 0.00000 -0.00432 -0.00430 1.69701 A10 2.02406 -0.00002 0.00000 0.00025 0.00025 2.02432 A11 1.73573 0.00002 0.00000 0.00100 0.00100 1.73673 A12 1.64621 0.00004 0.00000 -0.00464 -0.00464 1.64157 A13 2.07730 -0.00003 0.00000 -0.00094 -0.00094 2.07635 A14 2.10602 0.00005 0.00000 -0.00306 -0.00311 2.10290 A15 1.69904 -0.00006 0.00000 0.00400 0.00401 1.70305 A16 2.02360 -0.00002 0.00000 0.00008 0.00008 2.02368 A17 1.73757 0.00000 0.00000 -0.00090 -0.00090 1.73667 A18 1.64155 0.00005 0.00000 0.00632 0.00632 1.64786 A19 1.92269 0.00001 0.00000 0.00072 0.00075 1.92344 A20 1.88553 0.00002 0.00000 -0.00129 -0.00127 1.88426 A21 1.96937 -0.00004 0.00000 -0.00010 -0.00017 1.96920 A22 1.83778 -0.00001 0.00000 0.00084 0.00083 1.83861 A23 1.93728 0.00002 0.00000 -0.00032 -0.00030 1.93698 A24 1.90569 0.00001 0.00000 0.00016 0.00018 1.90587 A25 1.96957 -0.00007 0.00000 -0.00049 -0.00056 1.96902 A26 1.88391 0.00003 0.00000 0.00204 0.00206 1.88597 A27 1.92387 0.00001 0.00000 -0.00098 -0.00096 1.92291 A28 1.90548 0.00002 0.00000 -0.00006 -0.00004 1.90544 A29 1.93702 0.00003 0.00000 0.00043 0.00045 1.93747 A30 1.83846 -0.00002 0.00000 -0.00090 -0.00091 1.83754 A31 1.92974 -0.00021 0.00000 -0.00205 -0.00205 1.92769 A32 1.91520 0.00032 0.00000 0.00331 0.00331 1.91850 A33 1.91446 0.00041 0.00000 0.00397 0.00397 1.91843 A34 1.91442 -0.00018 0.00000 -0.00240 -0.00239 1.91202 A35 1.91568 -0.00027 0.00000 -0.00199 -0.00199 1.91369 A36 1.87351 -0.00007 0.00000 -0.00079 -0.00081 1.87270 A37 1.86771 0.00000 0.00000 0.00385 0.00382 1.87153 A38 1.54280 0.00002 0.00000 0.00594 0.00596 1.54877 A39 1.79231 -0.00028 0.00000 -0.00354 -0.00353 1.78879 A40 2.21856 -0.00001 0.00000 -0.00323 -0.00325 2.21531 A41 1.90148 0.00018 0.00000 -0.00044 -0.00045 1.90103 A42 2.03366 -0.00006 0.00000 -0.00011 -0.00011 2.03355 A43 1.86903 0.00004 0.00000 -0.00358 -0.00360 1.86543 A44 1.54602 -0.00001 0.00000 -0.00643 -0.00641 1.53961 A45 1.78858 -0.00021 0.00000 -0.00047 -0.00046 1.78812 A46 2.21722 0.00002 0.00000 0.00291 0.00287 2.22009 A47 1.90216 0.00007 0.00000 0.00049 0.00047 1.90263 A48 2.03354 -0.00001 0.00000 0.00258 0.00256 2.03611 A49 1.85048 -0.00012 0.00000 -0.00140 -0.00144 1.84905 A50 1.85099 -0.00017 0.00000 -0.00139 -0.00141 1.84958 D1 0.00118 0.00001 0.00000 0.00056 0.00056 0.00174 D2 -2.89308 0.00000 0.00000 -0.00101 -0.00101 -2.89409 D3 2.89546 0.00002 0.00000 0.00053 0.00053 2.89599 D4 0.00120 0.00001 0.00000 -0.00104 -0.00104 0.00016 D5 2.98682 -0.00001 0.00000 0.00320 0.00321 2.99003 D6 -0.58085 0.00000 0.00000 -0.00718 -0.00716 -0.58801 D7 1.14996 0.00003 0.00000 0.00209 0.00209 1.15204 D8 0.09332 -0.00001 0.00000 0.00332 0.00332 0.09664 D9 2.80884 -0.00001 0.00000 -0.00707 -0.00705 2.80178 D10 -1.74354 0.00003 0.00000 0.00221 0.00220 -1.74135 D11 -2.98863 0.00001 0.00000 0.00356 0.00355 -2.98507 D12 0.58460 -0.00001 0.00000 -0.00535 -0.00536 0.57924 D13 -1.15257 -0.00002 0.00000 0.00205 0.00205 -1.15052 D14 -0.09525 0.00002 0.00000 0.00521 0.00520 -0.09004 D15 -2.80521 0.00000 0.00000 -0.00370 -0.00371 -2.80892 D16 1.74081 -0.00001 0.00000 0.00369 0.00370 1.74451 D17 -0.56043 0.00003 0.00000 0.01764 0.01764 -0.54279 D18 1.54680 0.00003 0.00000 0.01865 0.01865 1.56545 D19 -2.73701 0.00003 0.00000 0.01819 0.01820 -2.71881 D20 3.00027 0.00001 0.00000 0.00912 0.00912 3.00939 D21 -1.17568 0.00001 0.00000 0.01014 0.01013 -1.16555 D22 0.82370 0.00001 0.00000 0.00968 0.00968 0.83337 D23 1.20771 -0.00003 0.00000 0.01035 0.01034 1.21804 D24 -2.96825 -0.00003 0.00000 0.01136 0.01135 -2.95690 D25 -0.96887 -0.00003 0.00000 0.01090 0.01090 -0.95797 D26 0.99296 0.00001 0.00000 0.00716 0.00715 1.00011 D27 -3.04721 0.00003 0.00000 0.00710 0.00711 -3.04010 D28 -1.00756 0.00000 0.00000 0.00820 0.00820 -0.99935 D29 3.10797 -0.00003 0.00000 0.00603 0.00602 3.11399 D30 -0.93220 -0.00001 0.00000 0.00597 0.00598 -0.92622 D31 1.10745 -0.00004 0.00000 0.00707 0.00708 1.11453 D32 -1.12894 -0.00005 0.00000 0.00541 0.00540 -1.12353 D33 1.11408 -0.00002 0.00000 0.00535 0.00536 1.11945 D34 -3.12945 -0.00005 0.00000 0.00645 0.00646 -3.12299 D35 2.71986 -0.00001 0.00000 0.01932 0.01931 2.73916 D36 -1.56447 -0.00001 0.00000 0.01999 0.01999 -1.54449 D37 0.54400 -0.00001 0.00000 0.01925 0.01925 0.56324 D38 -0.83534 -0.00001 0.00000 0.00903 0.00902 -0.82632 D39 1.16351 -0.00001 0.00000 0.00970 0.00970 1.17322 D40 -3.01120 -0.00001 0.00000 0.00896 0.00896 -3.00224 D41 0.95680 0.00002 0.00000 0.01128 0.01128 0.96808 D42 2.95565 0.00002 0.00000 0.01195 0.01197 2.96762 D43 -1.21906 0.00002 0.00000 0.01121 0.01123 -1.20784 D44 -0.99859 -0.00003 0.00000 0.00675 0.00676 -0.99183 D45 3.04162 -0.00003 0.00000 0.00720 0.00719 3.04881 D46 1.00230 0.00005 0.00000 0.00619 0.00618 1.00848 D47 -3.11357 0.00001 0.00000 0.00686 0.00687 -3.10670 D48 0.92663 0.00001 0.00000 0.00731 0.00730 0.93393 D49 -1.11269 0.00009 0.00000 0.00630 0.00629 -1.10639 D50 1.12455 0.00002 0.00000 0.00551 0.00551 1.13006 D51 -1.11843 0.00003 0.00000 0.00595 0.00594 -1.11249 D52 3.12544 0.00011 0.00000 0.00494 0.00493 3.13037 D53 0.01055 -0.00001 0.00000 -0.02284 -0.02284 -0.01229 D54 -2.08433 -0.00002 0.00000 -0.02506 -0.02506 -2.10938 D55 2.17994 -0.00003 0.00000 -0.02418 -0.02418 2.15575 D56 -2.15732 0.00000 0.00000 -0.02348 -0.02347 -2.18080 D57 2.03098 -0.00001 0.00000 -0.02570 -0.02569 2.00529 D58 0.01206 -0.00002 0.00000 -0.02482 -0.02482 -0.01275 D59 2.10749 0.00000 0.00000 -0.02442 -0.02442 2.08307 D60 0.01261 -0.00001 0.00000 -0.02664 -0.02664 -0.01403 D61 -2.00631 -0.00002 0.00000 -0.02575 -0.02577 -2.03208 D62 1.80231 0.00034 0.00000 -0.00671 -0.00671 1.79560 D63 -2.35769 0.00017 0.00000 -0.00867 -0.00867 -2.36636 D64 -0.27718 -0.00029 0.00000 -0.01285 -0.01286 -0.29003 D65 -1.80269 -0.00025 0.00000 0.00242 0.00242 -1.80028 D66 2.35697 -0.00008 0.00000 0.00369 0.00369 2.36066 D67 0.27726 0.00032 0.00000 0.00814 0.00814 0.28540 D68 0.00340 0.00001 0.00000 -0.00821 -0.00821 -0.00481 D69 -1.76824 -0.00002 0.00000 0.00201 0.00202 -1.76621 D70 1.92623 -0.00018 0.00000 -0.01025 -0.01025 1.91598 D71 1.77025 0.00002 0.00000 0.00144 0.00142 1.77168 D72 -0.00138 -0.00001 0.00000 0.01166 0.01166 0.01028 D73 -2.59010 -0.00017 0.00000 -0.00060 -0.00061 -2.59072 D74 -1.92278 0.00024 0.00000 -0.00578 -0.00578 -1.92857 D75 2.58876 0.00021 0.00000 0.00444 0.00445 2.59322 D76 0.00004 0.00005 0.00000 -0.00782 -0.00782 -0.00778 D77 -2.14857 -0.00017 0.00000 -0.00284 -0.00282 -2.15139 D78 -0.17237 -0.00024 0.00000 -0.00034 -0.00034 -0.17272 D79 2.48341 -0.00004 0.00000 -0.00780 -0.00781 2.47560 D80 2.14840 0.00014 0.00000 0.00862 0.00860 2.15701 D81 0.17221 0.00017 0.00000 0.01269 0.01269 0.18490 D82 -2.48185 0.00003 0.00000 0.00168 0.00167 -2.48017 Item Value Threshold Converged? Maximum Force 0.001028 0.000450 NO RMS Force 0.000148 0.000300 YES Maximum Displacement 0.040344 0.001800 NO RMS Displacement 0.008228 0.001200 NO Predicted change in Energy=-1.155541D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.782325 0.704755 1.527951 2 6 0 0.786500 -0.705888 1.529089 3 6 0 1.110449 -1.367350 0.358827 4 6 0 1.100790 1.364526 0.354384 5 1 0 0.317324 1.244134 2.348278 6 1 0 0.324426 -1.246287 2.350453 7 1 0 0.974190 -2.445796 0.307255 8 1 0 0.962713 2.442720 0.301760 9 6 0 2.115428 0.778661 -0.605562 10 1 0 1.953679 1.174584 -1.616230 11 1 0 3.109292 1.137908 -0.308448 12 6 0 2.113996 -0.778431 -0.609923 13 1 0 3.111492 -1.140718 -0.328730 14 1 0 1.938645 -1.168932 -1.620577 15 6 0 -2.578892 0.004413 0.174741 16 6 0 -0.713142 0.690406 -0.873084 17 6 0 -0.718122 -0.693402 -0.871036 18 1 0 -3.474585 0.001756 -0.471834 19 1 0 -0.382085 1.337536 -1.673258 20 1 0 -0.384867 -1.349221 -1.662769 21 1 0 -2.868939 0.008192 1.229470 22 8 0 -1.783036 -1.141756 -0.095592 23 8 0 -1.782800 1.147216 -0.105834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410649 0.000000 3 C 2.401694 1.382747 0.000000 4 C 1.383466 2.401109 2.731897 0.000000 5 H 1.086320 2.166513 3.377397 2.145676 0.000000 6 H 2.166274 1.086361 2.144543 3.376889 2.490431 7 H 3.384210 2.134335 1.088242 3.812716 4.267649 8 H 2.134621 3.383950 3.813360 1.088272 2.457920 9 C 2.516844 2.920046 2.558396 1.514670 3.489271 10 H 3.388021 3.845974 3.327658 2.155648 4.289501 11 H 2.995790 3.488766 3.273674 2.127153 3.855458 12 C 2.922960 2.518508 1.514070 2.559051 4.008709 13 H 3.504005 3.007683 2.127973 3.284176 4.545466 14 H 3.842005 3.385594 2.154836 3.319771 4.919692 15 C 3.690452 3.696573 3.940413 3.927116 3.827432 16 C 2.828710 3.157373 3.012881 2.291608 3.427193 17 C 3.156156 2.832780 2.304439 3.007518 3.897457 18 H 4.755485 4.760389 4.856644 4.844981 4.886216 19 H 3.464679 3.974443 3.697760 2.512166 4.082970 20 H 3.970119 3.460338 2.514587 3.693306 4.827738 21 H 3.729078 3.736565 4.299496 4.285344 3.596047 22 O 3.553389 3.071170 2.937626 3.847127 4.009549 23 O 3.073255 3.564866 3.861327 2.928160 3.231498 6 7 8 9 10 6 H 0.000000 7 H 2.456761 0.000000 8 H 4.267707 4.888532 0.000000 9 C 4.005761 3.540166 2.218351 0.000000 10 H 4.924393 4.215013 2.503771 1.097437 0.000000 11 H 4.528754 4.216714 2.585090 1.097770 1.745589 12 C 3.490741 2.218214 3.540118 1.557099 2.202867 13 H 3.867415 2.583750 4.225612 2.180090 2.891160 14 H 4.287279 2.505412 4.206168 2.203321 2.343567 15 C 3.837607 4.318041 4.301679 4.821304 5.012093 16 C 3.901092 3.751806 2.694319 2.842564 2.810450 17 C 3.430827 2.706136 3.746454 3.204130 3.344130 18 H 4.894425 5.137031 5.123121 5.645327 5.670205 19 H 4.833792 4.480570 2.632605 2.773065 2.342136 20 H 4.076719 2.632585 4.478188 3.449209 3.441010 21 H 3.609418 4.652115 4.633480 5.367018 5.719801 22 O 3.230396 3.076541 4.532714 4.375625 4.651969 23 O 4.025246 4.547678 3.063055 3.947372 4.030301 11 12 13 14 15 11 H 0.000000 12 C 2.180334 0.000000 13 H 2.278717 1.097870 0.000000 14 H 2.900621 1.097570 1.745060 0.000000 15 C 5.820113 4.822006 5.826257 5.000805 0.000000 16 C 3.889740 3.196788 4.275180 3.323832 2.247119 17 C 4.280105 2.845401 3.893601 2.801134 2.245676 18 H 6.683186 5.644467 6.685966 5.656252 1.104687 19 H 3.753967 3.440701 4.489385 3.416277 3.165166 20 H 4.497681 2.771029 3.748021 2.330878 3.165836 21 H 6.275404 5.369524 6.285979 5.711502 1.093889 22 O 5.401578 3.947582 4.900078 4.022093 1.421327 23 O 4.896295 4.375757 5.407256 4.637687 1.420733 16 17 18 19 20 16 C 0.000000 17 C 1.383818 0.000000 18 H 2.874162 2.870661 0.000000 19 H 1.081043 2.209341 3.576490 0.000000 20 H 2.211661 1.080740 3.576287 2.686779 0.000000 21 H 3.087654 3.087130 1.805903 4.046903 4.047003 22 O 2.259643 1.391538 2.076178 3.255546 2.110442 23 O 1.393383 2.259856 2.075614 2.110697 3.257371 21 22 23 21 H 0.000000 22 O 2.063335 0.000000 23 O 2.064003 2.288995 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 0.811215 0.697989 1.470245 2 6 0 0.818220 -0.712627 1.463515 3 6 0 1.109222 -1.367027 0.280692 4 6 0 1.094017 1.364806 0.291535 5 1 0 0.369261 1.231906 2.306726 6 1 0 0.381364 -1.258468 2.295016 7 1 0 0.973657 -2.445466 0.227192 8 1 0 0.952325 2.442971 0.248880 9 6 0 2.081395 0.786339 -0.700778 10 1 0 1.889461 1.187397 -1.704113 11 1 0 3.082784 1.146096 -0.430789 12 6 0 2.082926 -0.770706 -0.713646 13 1 0 3.088913 -1.132376 -0.463639 14 1 0 1.878957 -1.156086 -1.720889 15 6 0 -2.586632 -0.002195 0.211750 16 6 0 -0.753593 0.693476 -0.886226 17 6 0 -0.755765 -0.690330 -0.891633 18 1 0 -3.500790 -0.003261 -0.408450 19 1 0 -0.447291 1.345651 -1.692143 20 1 0 -0.444435 -1.341124 -1.696332 21 1 0 -2.845810 -0.004767 1.274489 22 8 0 -1.796725 -1.145171 -0.087954 23 8 0 -1.801329 1.143818 -0.085629 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9537903 0.9990531 0.9274951 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.2056358074 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.02D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "H:\Comp Labs Y3\Exercises\endo3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.002829 0.000180 -0.001110 Ang= -0.35 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=329173426. 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) = -500.508379357 A.U. after 10 cycles NFock= 10 Conv=0.50D-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 -0.000059403 0.000049284 -0.000105016 2 6 0.000054358 0.000019659 0.000104754 3 6 -0.000155888 -0.000083111 -0.000100876 4 6 0.000143654 -0.000049998 0.000124698 5 1 -0.000046933 -0.000010664 -0.000023482 6 1 0.000008866 -0.000004400 -0.000000308 7 1 0.000061910 -0.000012213 0.000046555 8 1 -0.000038049 -0.000007094 -0.000013487 9 6 -0.000131776 0.000036857 -0.000010241 10 1 -0.000008681 -0.000001283 -0.000010244 11 1 0.000009273 0.000000884 -0.000009562 12 6 0.000106897 0.000027800 -0.000010925 13 1 -0.000018130 -0.000009455 0.000006332 14 1 0.000000944 0.000009193 0.000012668 15 6 -0.000084974 -0.000064542 0.000056346 16 6 -0.000321884 0.000014163 -0.000331910 17 6 0.000465427 0.000051891 0.000039077 18 1 0.000024048 -0.000025486 -0.000028844 19 1 0.000054319 0.000008128 0.000037670 20 1 -0.000028298 0.000035021 -0.000062865 21 1 -0.000024509 0.000037778 0.000020851 22 8 -0.000315946 0.000025555 0.000100556 23 8 0.000304773 -0.000047968 0.000158253 ------------------------------------------------------------------- Cartesian Forces: Max 0.000465427 RMS 0.000110958 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000307389 RMS 0.000041088 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 --- -0.03897 0.00026 0.00238 0.00372 0.00438 Eigenvalues --- 0.01336 0.01435 0.01495 0.01594 0.02277 Eigenvalues --- 0.02364 0.02509 0.02793 0.03171 0.03486 Eigenvalues --- 0.03555 0.03984 0.04262 0.04618 0.05128 Eigenvalues --- 0.05133 0.05421 0.07104 0.07152 0.07366 Eigenvalues --- 0.07439 0.07829 0.08406 0.09134 0.09367 Eigenvalues --- 0.09502 0.10016 0.10480 0.10863 0.11675 Eigenvalues --- 0.11714 0.12573 0.14476 0.18507 0.18928 Eigenvalues --- 0.23111 0.25302 0.25723 0.25739 0.28473 Eigenvalues --- 0.29154 0.29736 0.30244 0.31292 0.31683 Eigenvalues --- 0.31847 0.32543 0.33694 0.35079 0.35082 Eigenvalues --- 0.35789 0.35866 0.37205 0.38571 0.38888 Eigenvalues --- 0.41337 0.41452 0.43665 Eigenvectors required to have negative eigenvalues: R8 R11 D75 D73 D82 1 0.56416 0.56064 0.17362 -0.17283 -0.15572 D79 R21 D12 D6 D17 1 0.15529 -0.12419 -0.11860 0.11715 0.11290 RFO step: Lambda0=2.347819508D-09 Lambda=-9.18134586D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00444726 RMS(Int)= 0.00001738 Iteration 2 RMS(Cart)= 0.00001660 RMS(Int)= 0.00000908 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000908 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66574 0.00001 0.00000 0.00005 0.00004 2.66578 R2 2.61437 -0.00007 0.00000 -0.00130 -0.00130 2.61307 R3 2.05285 0.00000 0.00000 0.00008 0.00008 2.05293 R4 2.61301 0.00006 0.00000 0.00124 0.00124 2.61426 R5 2.05293 0.00000 0.00000 -0.00012 -0.00012 2.05281 R6 2.05648 0.00000 0.00000 0.00013 0.00013 2.05661 R7 2.86118 0.00005 0.00000 0.00077 0.00077 2.86195 R8 4.35476 -0.00001 0.00000 -0.01791 -0.01791 4.33685 R9 2.05654 0.00000 0.00000 -0.00013 -0.00013 2.05640 R10 2.86231 -0.00005 0.00000 -0.00083 -0.00083 2.86148 R11 4.33051 -0.00004 0.00000 0.01696 0.01696 4.34747 R12 2.07385 0.00001 0.00000 -0.00012 -0.00012 2.07374 R13 2.07449 0.00001 0.00000 0.00024 0.00024 2.07473 R14 2.94249 0.00003 0.00000 -0.00001 0.00000 2.94249 R15 2.07467 -0.00001 0.00000 -0.00024 -0.00024 2.07443 R16 2.07411 -0.00002 0.00000 0.00007 0.00007 2.07417 R17 2.08756 0.00000 0.00000 0.00000 0.00000 2.08755 R18 2.06715 0.00003 0.00000 0.00001 0.00001 2.06716 R19 2.68592 -0.00004 0.00000 -0.00125 -0.00125 2.68467 R20 2.68480 0.00007 0.00000 0.00103 0.00102 2.68582 R21 2.61504 -0.00005 0.00000 0.00004 0.00004 2.61508 R22 2.04287 -0.00001 0.00000 -0.00041 -0.00041 2.04246 R23 2.63311 -0.00008 0.00000 -0.00174 -0.00174 2.63138 R24 2.04230 0.00002 0.00000 0.00045 0.00045 2.04276 R25 2.62963 0.00031 0.00000 0.00338 0.00338 2.63300 A1 2.06792 0.00003 0.00000 0.00092 0.00092 2.06884 A2 2.09114 -0.00002 0.00000 -0.00035 -0.00035 2.09078 A3 2.09707 -0.00001 0.00000 -0.00008 -0.00008 2.09699 A4 2.06960 -0.00002 0.00000 -0.00088 -0.00088 2.06872 A5 2.09069 0.00002 0.00000 0.00023 0.00023 2.09092 A6 2.09621 0.00000 0.00000 -0.00012 -0.00013 2.09609 A7 2.07697 -0.00001 0.00000 -0.00102 -0.00103 2.07594 A8 2.10682 -0.00002 0.00000 -0.00011 -0.00012 2.10670 A9 1.69701 -0.00002 0.00000 0.00286 0.00287 1.69988 A10 2.02432 0.00002 0.00000 -0.00129 -0.00129 2.02303 A11 1.73673 0.00005 0.00000 0.00205 0.00205 1.73879 A12 1.64157 -0.00001 0.00000 0.00099 0.00098 1.64255 A13 2.07635 -0.00001 0.00000 0.00089 0.00088 2.07723 A14 2.10290 0.00003 0.00000 0.00036 0.00035 2.10325 A15 1.70305 -0.00001 0.00000 -0.00376 -0.00375 1.69930 A16 2.02368 0.00000 0.00000 0.00135 0.00135 2.02503 A17 1.73667 -0.00002 0.00000 -0.00153 -0.00153 1.73514 A18 1.64786 0.00000 0.00000 -0.00080 -0.00081 1.64706 A19 1.92344 0.00000 0.00000 0.00082 0.00082 1.92426 A20 1.88426 -0.00001 0.00000 -0.00064 -0.00064 1.88362 A21 1.96920 0.00002 0.00000 0.00028 0.00027 1.96948 A22 1.83861 0.00000 0.00000 -0.00011 -0.00011 1.83851 A23 1.93698 0.00000 0.00000 0.00011 0.00011 1.93709 A24 1.90587 -0.00001 0.00000 -0.00053 -0.00053 1.90535 A25 1.96902 -0.00002 0.00000 -0.00026 -0.00027 1.96875 A26 1.88597 0.00000 0.00000 0.00065 0.00065 1.88663 A27 1.92291 0.00000 0.00000 -0.00089 -0.00089 1.92202 A28 1.90544 0.00002 0.00000 0.00064 0.00065 1.90609 A29 1.93747 0.00000 0.00000 -0.00020 -0.00020 1.93727 A30 1.83754 0.00000 0.00000 0.00013 0.00013 1.83768 A31 1.92769 0.00001 0.00000 0.00051 0.00051 1.92820 A32 1.91850 0.00000 0.00000 -0.00036 -0.00036 1.91814 A33 1.91843 0.00000 0.00000 -0.00031 -0.00031 1.91812 A34 1.91202 0.00004 0.00000 0.00161 0.00162 1.91364 A35 1.91369 0.00001 0.00000 -0.00106 -0.00106 1.91263 A36 1.87270 -0.00006 0.00000 -0.00040 -0.00041 1.87229 A37 1.87153 0.00000 0.00000 -0.00449 -0.00449 1.86704 A38 1.54877 -0.00001 0.00000 -0.00446 -0.00444 1.54433 A39 1.78879 -0.00010 0.00000 -0.00469 -0.00469 1.78410 A40 2.21531 0.00002 0.00000 0.00370 0.00365 2.21896 A41 1.90103 0.00002 0.00000 0.00159 0.00157 1.90260 A42 2.03355 0.00002 0.00000 0.00215 0.00211 2.03566 A43 1.86543 0.00002 0.00000 0.00457 0.00457 1.87000 A44 1.53961 0.00004 0.00000 0.00549 0.00550 1.54512 A45 1.78812 0.00001 0.00000 0.00255 0.00256 1.79067 A46 2.22009 -0.00003 0.00000 -0.00325 -0.00330 2.21679 A47 1.90263 -0.00005 0.00000 -0.00212 -0.00213 1.90050 A48 2.03611 0.00005 0.00000 -0.00138 -0.00142 2.03468 A49 1.84905 0.00000 0.00000 0.00043 0.00043 1.84948 A50 1.84958 0.00009 0.00000 -0.00094 -0.00095 1.84864 D1 0.00174 -0.00004 0.00000 -0.00824 -0.00824 -0.00651 D2 -2.89409 -0.00002 0.00000 -0.00476 -0.00476 -2.89885 D3 2.89599 -0.00003 0.00000 -0.00606 -0.00606 2.88993 D4 0.00016 -0.00001 0.00000 -0.00258 -0.00258 -0.00241 D5 2.99003 0.00000 0.00000 -0.00229 -0.00229 2.98774 D6 -0.58801 0.00004 0.00000 0.00474 0.00474 -0.58327 D7 1.15204 0.00003 0.00000 0.00154 0.00154 1.15358 D8 0.09664 -0.00001 0.00000 -0.00445 -0.00445 0.09219 D9 2.80178 0.00003 0.00000 0.00258 0.00258 2.80437 D10 -1.74135 0.00003 0.00000 -0.00061 -0.00061 -1.74196 D11 -2.98507 0.00000 0.00000 -0.00277 -0.00277 -2.98784 D12 0.57924 0.00001 0.00000 0.00403 0.00403 0.58327 D13 -1.15052 0.00004 0.00000 0.00110 0.00111 -1.14941 D14 -0.09004 -0.00002 0.00000 -0.00621 -0.00621 -0.09625 D15 -2.80892 -0.00001 0.00000 0.00059 0.00059 -2.80833 D16 1.74451 0.00002 0.00000 -0.00234 -0.00234 1.74218 D17 -0.54279 0.00000 0.00000 0.00362 0.00362 -0.53917 D18 1.56545 0.00001 0.00000 0.00471 0.00471 1.57017 D19 -2.71881 0.00001 0.00000 0.00476 0.00476 -2.71404 D20 3.00939 0.00002 0.00000 0.01018 0.01018 3.01957 D21 -1.16555 0.00003 0.00000 0.01127 0.01127 -1.15429 D22 0.83337 0.00003 0.00000 0.01132 0.01132 0.84469 D23 1.21804 -0.00003 0.00000 0.00759 0.00759 1.22563 D24 -2.95690 -0.00002 0.00000 0.00868 0.00868 -2.94822 D25 -0.95797 -0.00002 0.00000 0.00873 0.00873 -0.94924 D26 1.00011 0.00000 0.00000 0.00296 0.00297 1.00308 D27 -3.04010 -0.00002 0.00000 0.00242 0.00243 -3.03767 D28 -0.99935 0.00004 0.00000 0.00247 0.00247 -0.99689 D29 3.11399 0.00000 0.00000 0.00319 0.00319 3.11718 D30 -0.92622 -0.00002 0.00000 0.00264 0.00265 -0.92357 D31 1.11453 0.00004 0.00000 0.00269 0.00269 1.11722 D32 -1.12353 0.00002 0.00000 0.00242 0.00243 -1.12110 D33 1.11945 0.00000 0.00000 0.00188 0.00189 1.12134 D34 -3.12299 0.00006 0.00000 0.00193 0.00193 -3.12106 D35 2.73916 -0.00002 0.00000 0.00395 0.00395 2.74311 D36 -1.54449 -0.00002 0.00000 0.00389 0.00389 -1.54059 D37 0.56324 -0.00003 0.00000 0.00297 0.00297 0.56621 D38 -0.82632 0.00002 0.00000 0.01067 0.01067 -0.81565 D39 1.17322 0.00002 0.00000 0.01062 0.01062 1.18384 D40 -3.00224 0.00001 0.00000 0.00970 0.00970 -2.99254 D41 0.96808 -0.00001 0.00000 0.00879 0.00879 0.97687 D42 2.96762 -0.00001 0.00000 0.00874 0.00874 2.97636 D43 -1.20784 -0.00002 0.00000 0.00782 0.00781 -1.20002 D44 -0.99183 0.00000 0.00000 0.00265 0.00264 -0.98919 D45 3.04881 -0.00002 0.00000 0.00136 0.00136 3.05017 D46 1.00848 -0.00003 0.00000 0.00062 0.00062 1.00911 D47 -3.10670 0.00002 0.00000 0.00314 0.00313 -3.10357 D48 0.93393 0.00000 0.00000 0.00186 0.00185 0.93579 D49 -1.10639 0.00000 0.00000 0.00112 0.00112 -1.10527 D50 1.13006 0.00002 0.00000 0.00220 0.00219 1.13225 D51 -1.11249 0.00001 0.00000 0.00092 0.00091 -1.11158 D52 3.13037 0.00000 0.00000 0.00018 0.00018 3.13055 D53 -0.01229 0.00002 0.00000 -0.00639 -0.00639 -0.01867 D54 -2.10938 0.00002 0.00000 -0.00748 -0.00748 -2.11687 D55 2.15575 0.00001 0.00000 -0.00791 -0.00792 2.14784 D56 -2.18080 0.00001 0.00000 -0.00776 -0.00776 -2.18855 D57 2.00529 0.00001 0.00000 -0.00886 -0.00886 1.99644 D58 -0.01275 0.00000 0.00000 -0.00929 -0.00929 -0.02204 D59 2.08307 0.00001 0.00000 -0.00738 -0.00738 2.07569 D60 -0.01403 0.00001 0.00000 -0.00848 -0.00848 -0.02251 D61 -2.03208 0.00000 0.00000 -0.00891 -0.00891 -2.04098 D62 1.79560 0.00000 0.00000 -0.00291 -0.00291 1.79269 D63 -2.36636 0.00004 0.00000 -0.00148 -0.00148 -2.36784 D64 -0.29003 0.00003 0.00000 -0.00209 -0.00209 -0.29212 D65 -1.80028 0.00008 0.00000 0.00738 0.00738 -1.79289 D66 2.36066 0.00006 0.00000 0.00764 0.00764 2.36830 D67 0.28540 0.00005 0.00000 0.00653 0.00652 0.29193 D68 -0.00481 -0.00001 0.00000 -0.00331 -0.00331 -0.00812 D69 -1.76621 -0.00006 0.00000 -0.01296 -0.01294 -1.77916 D70 1.91598 -0.00001 0.00000 0.00085 0.00085 1.91683 D71 1.77168 -0.00001 0.00000 -0.01126 -0.01128 1.76040 D72 0.01028 -0.00007 0.00000 -0.02091 -0.02091 -0.01063 D73 -2.59072 -0.00001 0.00000 -0.00710 -0.00712 -2.59784 D74 -1.92857 0.00010 0.00000 0.00351 0.00351 -1.92506 D75 2.59322 0.00005 0.00000 -0.00614 -0.00612 2.58710 D76 -0.00778 0.00010 0.00000 0.00767 0.00767 -0.00010 D77 -2.15139 -0.00005 0.00000 -0.00196 -0.00196 -2.15336 D78 -0.17272 -0.00009 0.00000 -0.00860 -0.00860 -0.18132 D79 2.47560 0.00001 0.00000 0.00502 0.00502 2.48062 D80 2.15701 -0.00006 0.00000 0.00223 0.00223 2.15924 D81 0.18490 -0.00007 0.00000 -0.00329 -0.00329 0.18161 D82 -2.48017 0.00000 0.00000 0.00950 0.00951 -2.47067 Item Value Threshold Converged? Maximum Force 0.000307 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.018052 0.001800 NO RMS Displacement 0.004448 0.001200 NO Predicted change in Energy=-4.608927D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.781478 0.706224 1.527427 2 6 0 0.787380 -0.704433 1.529123 3 6 0 1.107864 -1.365226 0.356754 4 6 0 1.103894 1.366734 0.356168 5 1 0 0.313941 1.245038 2.346738 6 1 0 0.326403 -1.245259 2.350738 7 1 0 0.975049 -2.444263 0.307164 8 1 0 0.962757 2.444378 0.301862 9 6 0 2.118671 0.780408 -0.602658 10 1 0 1.963031 1.181141 -1.612321 11 1 0 3.113066 1.133898 -0.299996 12 6 0 2.110938 -0.776636 -0.613320 13 1 0 3.107851 -1.144691 -0.338124 14 1 0 1.929093 -1.162119 -1.624792 15 6 0 -2.578875 0.003222 0.175157 16 6 0 -0.715501 0.686249 -0.876477 17 6 0 -0.715451 -0.697556 -0.866599 18 1 0 -3.472226 -0.001336 -0.474637 19 1 0 -0.380347 1.333101 -1.674874 20 1 0 -0.388128 -1.353974 -1.660636 21 1 0 -2.872198 0.011983 1.228956 22 8 0 -1.782587 -1.143169 -0.089420 23 8 0 -1.781321 1.145313 -0.106903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410670 0.000000 3 C 2.401648 1.383404 0.000000 4 C 1.382778 2.401195 2.731964 0.000000 5 H 1.086361 2.166350 3.376956 2.145042 0.000000 6 H 2.166384 1.086298 2.145005 3.377175 2.490331 7 H 3.384092 2.134341 1.088310 3.813489 4.267068 8 H 2.134491 3.384071 3.812762 1.088203 2.457824 9 C 2.516119 2.919175 2.558506 1.514232 3.488821 10 H 3.388160 3.847884 3.330549 2.155808 4.289257 11 H 2.993106 3.483382 3.270746 2.126390 3.853914 12 C 2.923890 2.519341 1.514477 2.558921 4.009776 13 H 3.509727 3.010818 2.128718 3.287118 4.552497 14 H 3.839819 3.385286 2.154575 3.316663 4.916926 15 C 3.689826 3.696710 3.936708 3.931249 3.824428 16 C 2.831978 3.159043 3.008998 2.300580 3.429447 17 C 3.153214 2.828079 2.294963 3.011058 3.893437 18 H 4.754251 4.759584 4.850632 4.847962 4.883509 19 H 3.463747 3.972496 3.690969 2.515797 4.082052 20 H 3.971919 3.460965 2.511569 3.700794 4.827712 21 H 3.731006 3.741104 4.300969 4.290270 3.594626 22 O 3.550898 3.068696 2.933102 3.850965 4.004226 23 O 3.071119 3.563196 3.855538 2.930517 3.228068 6 7 8 9 10 6 H 0.000000 7 H 2.456531 0.000000 8 H 4.268051 4.888659 0.000000 9 C 4.004760 3.540360 2.218804 0.000000 10 H 4.926642 4.219488 2.502081 1.097374 0.000000 11 H 4.522418 4.212243 2.589096 1.097898 1.745568 12 C 3.491391 2.217772 3.539888 1.557099 2.202900 13 H 3.869954 2.579559 4.229944 2.180473 2.888544 14 H 4.287232 2.507298 4.201502 2.203204 2.343539 15 C 3.838293 4.317173 4.303308 4.824516 5.021103 16 C 3.902717 3.749543 2.701120 2.848925 2.821509 17 C 3.425886 2.699351 3.748791 3.207225 3.355573 18 H 4.894862 5.133942 5.123822 5.646738 5.677552 19 H 4.832492 4.475941 2.635593 2.774925 2.349133 20 H 4.075965 2.630440 4.483722 3.458170 3.457902 21 H 3.615259 4.656624 4.634968 5.371598 5.728806 22 O 3.226861 3.074847 4.534370 4.379883 4.663828 23 O 4.024591 4.544676 3.063434 3.948274 4.035807 11 12 13 14 15 11 H 0.000000 12 C 2.180039 0.000000 13 H 2.278914 1.097741 0.000000 14 H 2.903199 1.097606 1.745075 0.000000 15 C 5.822575 4.819150 5.824089 4.991954 0.000000 16 C 3.897517 3.193436 4.273194 3.312146 2.246024 17 C 4.281682 2.838816 3.885467 2.790033 2.246930 18 H 6.684708 5.638443 6.680068 5.643095 1.104686 19 H 3.759508 3.432839 4.482620 3.400315 3.166183 20 H 4.505463 2.770472 3.743622 2.325426 3.164093 21 H 6.278516 5.370990 6.289246 5.707432 1.093896 22 O 5.403405 3.945675 4.896758 4.016751 1.420664 23 O 4.898208 4.370357 5.403849 4.625516 1.421274 16 17 18 19 20 16 C 0.000000 17 C 1.383840 0.000000 18 H 2.869457 2.870220 0.000000 19 H 1.080825 2.211146 3.575053 0.000000 20 H 2.210111 1.080981 3.570418 2.687123 0.000000 21 H 3.088499 3.089717 1.806223 4.048074 4.047985 22 O 2.259403 1.393326 2.075344 3.257583 2.111320 23 O 1.392464 2.260394 2.075859 2.111049 3.255995 21 22 23 21 H 0.000000 22 O 2.063914 0.000000 23 O 2.063727 2.288548 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 0.810687 0.701895 1.467931 2 6 0 0.816478 -0.708761 1.465486 3 6 0 1.103296 -1.366259 0.282592 4 6 0 1.099614 1.365692 0.289810 5 1 0 0.366785 1.238413 2.301766 6 1 0 0.379080 -1.251885 2.298398 7 1 0 0.969000 -2.445148 0.233776 8 1 0 0.957105 2.443489 0.242588 9 6 0 2.086545 0.782039 -0.699237 10 1 0 1.902195 1.185619 -1.702913 11 1 0 3.089213 1.134644 -0.424087 12 6 0 2.078338 -0.774969 -0.714057 13 1 0 3.082659 -1.143829 -0.468465 14 1 0 1.867654 -1.157595 -1.721007 15 6 0 -2.586972 0.002808 0.210152 16 6 0 -0.754298 0.688738 -0.892312 17 6 0 -0.754120 -0.695089 -0.886336 18 1 0 -3.498507 0.000108 -0.413889 19 1 0 -0.441997 1.337826 -1.698126 20 1 0 -0.449667 -1.349278 -1.691236 21 1 0 -2.850096 0.008609 1.271915 22 8 0 -1.798688 -1.142857 -0.080272 23 8 0 -1.797668 1.145664 -0.091341 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9541757 0.9993400 0.9277033 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.2429776647 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.02D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "H:\Comp Labs Y3\Exercises\endo3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001633 0.000167 0.000864 Ang= 0.21 deg. Keep R1 ints in memory in canonical form, NReq=329173426. 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) = -500.508378590 A.U. after 9 cycles NFock= 9 Conv=0.70D-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 -0.000038156 -0.000041871 0.000141791 2 6 0.000006387 -0.000038917 -0.000166768 3 6 0.000061345 0.000021208 0.000154457 4 6 -0.000046937 0.000030535 -0.000129394 5 1 0.000002946 -0.000008861 -0.000006355 6 1 0.000004522 -0.000007371 0.000011596 7 1 -0.000059675 0.000013030 -0.000027018 8 1 0.000058658 0.000015507 0.000035739 9 6 0.000083338 0.000000861 0.000014553 10 1 -0.000052146 -0.000006709 -0.000006403 11 1 -0.000001510 0.000010255 -0.000056772 12 6 -0.000076604 0.000012912 -0.000013003 13 1 0.000005421 0.000011955 0.000051584 14 1 0.000048330 -0.000005254 -0.000001943 15 6 0.000041303 0.000143516 -0.000132940 16 6 0.000249331 -0.000008339 0.000138159 17 6 -0.000514287 0.000020847 -0.000058056 18 1 -0.000038135 0.000041192 0.000017853 19 1 -0.000072510 -0.000023839 -0.000045310 20 1 0.000070859 -0.000011827 0.000044054 21 1 0.000009096 -0.000045994 -0.000010223 22 8 0.000358361 -0.000054345 0.000018325 23 8 -0.000099938 -0.000068493 0.000026075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000514287 RMS 0.000100181 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000263360 RMS 0.000035184 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 --- -0.03898 -0.00015 0.00330 0.00388 0.00500 Eigenvalues --- 0.01337 0.01436 0.01494 0.01595 0.02277 Eigenvalues --- 0.02374 0.02510 0.02793 0.03171 0.03509 Eigenvalues --- 0.03573 0.03984 0.04262 0.04620 0.05129 Eigenvalues --- 0.05133 0.05421 0.07105 0.07149 0.07366 Eigenvalues --- 0.07436 0.07832 0.08406 0.09135 0.09390 Eigenvalues --- 0.09509 0.10033 0.10480 0.10868 0.11675 Eigenvalues --- 0.11713 0.12580 0.14480 0.18506 0.18928 Eigenvalues --- 0.23103 0.25302 0.25724 0.25749 0.28473 Eigenvalues --- 0.29182 0.29736 0.30244 0.31293 0.31683 Eigenvalues --- 0.31846 0.32547 0.33699 0.35079 0.35082 Eigenvalues --- 0.35790 0.35866 0.37234 0.38571 0.38895 Eigenvalues --- 0.41366 0.41451 0.43665 Eigenvectors required to have negative eigenvalues: R8 R11 D73 D75 D79 1 0.56282 0.56170 -0.17388 0.17281 0.15556 D82 R21 D12 D6 D17 1 -0.15508 -0.12419 -0.11839 0.11743 0.11372 RFO step: Lambda0=1.249194514D-08 Lambda=-1.59793094D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06321937 RMS(Int)= 0.00234367 Iteration 2 RMS(Cart)= 0.00300827 RMS(Int)= 0.00064788 Iteration 3 RMS(Cart)= 0.00000423 RMS(Int)= 0.00064787 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00064787 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66578 0.00000 0.00000 0.00030 0.00066 2.66644 R2 2.61307 0.00011 0.00000 -0.00275 -0.00254 2.61053 R3 2.05293 -0.00001 0.00000 0.00046 0.00046 2.05339 R4 2.61426 -0.00012 0.00000 0.00280 0.00293 2.61719 R5 2.05281 0.00001 0.00000 -0.00012 -0.00012 2.05269 R6 2.05661 0.00000 0.00000 -0.00024 -0.00024 2.05637 R7 2.86195 0.00000 0.00000 0.00131 0.00127 2.86322 R8 4.33685 0.00001 0.00000 -0.04289 -0.04299 4.29386 R9 2.05640 0.00001 0.00000 0.00015 0.00015 2.05656 R10 2.86148 0.00001 0.00000 -0.00135 -0.00143 2.86005 R11 4.34747 -0.00001 0.00000 0.05671 0.05668 4.40415 R12 2.07374 0.00001 0.00000 0.00135 0.00135 2.07509 R13 2.07473 -0.00001 0.00000 0.00010 0.00010 2.07483 R14 2.94249 -0.00001 0.00000 0.00004 -0.00011 2.94238 R15 2.07443 0.00001 0.00000 -0.00015 -0.00015 2.07428 R16 2.07417 -0.00001 0.00000 -0.00125 -0.00125 2.07292 R17 2.08755 0.00002 0.00000 -0.00141 -0.00141 2.08614 R18 2.06716 -0.00001 0.00000 0.00092 0.00092 2.06808 R19 2.68467 0.00008 0.00000 -0.00627 -0.00601 2.67866 R20 2.68582 -0.00011 0.00000 0.00896 0.00945 2.69527 R21 2.61508 -0.00002 0.00000 -0.00033 -0.00099 2.61409 R22 2.04246 0.00000 0.00000 -0.00103 -0.00103 2.04143 R23 2.63138 0.00000 0.00000 -0.01174 -0.01174 2.61963 R24 2.04276 0.00000 0.00000 0.00039 0.00039 2.04314 R25 2.63300 -0.00026 0.00000 0.00748 0.00718 2.64018 A1 2.06884 -0.00004 0.00000 0.00521 0.00451 2.07335 A2 2.09078 0.00002 0.00000 -0.00099 -0.00063 2.09015 A3 2.09699 0.00002 0.00000 -0.00444 -0.00410 2.09289 A4 2.06872 0.00004 0.00000 -0.00505 -0.00583 2.06289 A5 2.09092 -0.00002 0.00000 0.00135 0.00175 2.09267 A6 2.09609 -0.00002 0.00000 0.00493 0.00530 2.10139 A7 2.07594 0.00000 0.00000 0.00177 0.00188 2.07781 A8 2.10670 0.00001 0.00000 -0.01770 -0.01899 2.08771 A9 1.69988 0.00000 0.00000 0.02076 0.02110 1.72098 A10 2.02303 0.00000 0.00000 0.00276 0.00342 2.02644 A11 1.73879 -0.00002 0.00000 -0.01354 -0.01324 1.72555 A12 1.64255 0.00001 0.00000 0.02342 0.02301 1.66556 A13 2.07723 0.00000 0.00000 -0.00005 0.00003 2.07726 A14 2.10325 0.00000 0.00000 0.01665 0.01537 2.11862 A15 1.69930 -0.00002 0.00000 -0.01283 -0.01245 1.68685 A16 2.02503 -0.00001 0.00000 -0.00357 -0.00292 2.02211 A17 1.73514 0.00003 0.00000 0.00962 0.00991 1.74505 A18 1.64706 0.00001 0.00000 -0.02757 -0.02807 1.61899 A19 1.92426 0.00000 0.00000 -0.00505 -0.00396 1.92030 A20 1.88362 0.00002 0.00000 0.00774 0.00879 1.89242 A21 1.96948 -0.00003 0.00000 0.00024 -0.00319 1.96629 A22 1.83851 -0.00001 0.00000 -0.00456 -0.00508 1.83343 A23 1.93709 0.00001 0.00000 0.00159 0.00247 1.93956 A24 1.90535 0.00001 0.00000 -0.00004 0.00112 1.90646 A25 1.96875 0.00003 0.00000 0.00142 -0.00210 1.96665 A26 1.88663 -0.00002 0.00000 -0.00900 -0.00802 1.87861 A27 1.92202 0.00000 0.00000 0.00544 0.00663 1.92865 A28 1.90609 -0.00001 0.00000 -0.00118 -0.00007 1.90601 A29 1.93727 -0.00002 0.00000 -0.00127 -0.00031 1.93696 A30 1.83768 0.00001 0.00000 0.00448 0.00395 1.84163 A31 1.92820 -0.00001 0.00000 -0.00188 -0.00190 1.92630 A32 1.91814 0.00005 0.00000 -0.00276 -0.00258 1.91556 A33 1.91812 0.00000 0.00000 -0.00052 -0.00029 1.91783 A34 1.91364 -0.00006 0.00000 0.00768 0.00777 1.92141 A35 1.91263 0.00000 0.00000 -0.00679 -0.00677 1.90587 A36 1.87229 0.00002 0.00000 0.00446 0.00391 1.87620 A37 1.86704 0.00002 0.00000 -0.01484 -0.01634 1.85070 A38 1.54433 0.00002 0.00000 -0.03167 -0.03101 1.51332 A39 1.78410 0.00000 0.00000 0.02641 0.02739 1.81150 A40 2.21896 -0.00001 0.00000 0.00687 0.00630 2.22526 A41 1.90260 -0.00002 0.00000 0.00516 0.00506 1.90766 A42 2.03566 0.00001 0.00000 0.00100 0.00130 2.03695 A43 1.87000 -0.00002 0.00000 0.01457 0.01325 1.88324 A44 1.54512 0.00000 0.00000 0.02315 0.02366 1.56878 A45 1.79067 -0.00007 0.00000 -0.00610 -0.00510 1.78557 A46 2.21679 0.00000 0.00000 -0.00749 -0.00782 2.20898 A47 1.90050 0.00007 0.00000 -0.00074 -0.00117 1.89933 A48 2.03468 -0.00002 0.00000 -0.01055 -0.01043 2.02425 A49 1.84948 -0.00004 0.00000 0.00885 0.00714 1.85662 A50 1.84864 -0.00005 0.00000 0.00435 0.00335 1.85199 D1 -0.00651 0.00001 0.00000 0.02653 0.02650 0.01999 D2 -2.89885 0.00000 0.00000 0.02034 0.02030 -2.87856 D3 2.88993 0.00001 0.00000 0.02490 0.02491 2.91484 D4 -0.00241 -0.00001 0.00000 0.01871 0.01871 0.01630 D5 2.98774 0.00001 0.00000 -0.01480 -0.01468 2.97306 D6 -0.58327 -0.00001 0.00000 0.01844 0.01900 -0.56427 D7 1.15358 -0.00001 0.00000 -0.01829 -0.01877 1.13481 D8 0.09219 0.00001 0.00000 -0.01367 -0.01359 0.07861 D9 2.80437 0.00000 0.00000 0.01957 0.02009 2.82446 D10 -1.74196 0.00000 0.00000 -0.01716 -0.01768 -1.75964 D11 -2.98784 0.00001 0.00000 -0.01156 -0.01167 -2.99951 D12 0.58327 -0.00001 0.00000 0.02228 0.02168 0.60495 D13 -1.14941 -0.00002 0.00000 -0.01436 -0.01382 -1.16323 D14 -0.09625 0.00002 0.00000 -0.00588 -0.00597 -0.10222 D15 -2.80833 0.00000 0.00000 0.02796 0.02738 -2.78095 D16 1.74218 -0.00001 0.00000 -0.00868 -0.00812 1.73405 D17 -0.53917 -0.00001 0.00000 -0.11937 -0.11924 -0.65841 D18 1.57017 -0.00001 0.00000 -0.12612 -0.12608 1.44408 D19 -2.71404 -0.00001 0.00000 -0.12291 -0.12236 -2.83640 D20 3.01957 -0.00002 0.00000 -0.08646 -0.08669 2.93288 D21 -1.15429 -0.00003 0.00000 -0.09322 -0.09353 -1.24782 D22 0.84469 -0.00003 0.00000 -0.09000 -0.08981 0.75488 D23 1.22563 0.00000 0.00000 -0.08376 -0.08434 1.14129 D24 -2.94822 0.00000 0.00000 -0.09051 -0.09118 -3.03940 D25 -0.94924 -0.00001 0.00000 -0.08730 -0.08746 -1.03670 D26 1.00308 0.00002 0.00000 -0.06802 -0.06830 0.93477 D27 -3.03767 0.00001 0.00000 -0.06427 -0.06430 -3.10198 D28 -0.99689 -0.00002 0.00000 -0.07014 -0.06984 -1.06673 D29 3.11718 0.00001 0.00000 -0.06386 -0.06401 3.05318 D30 -0.92357 0.00000 0.00000 -0.06012 -0.06001 -0.98358 D31 1.11722 -0.00003 0.00000 -0.06598 -0.06554 1.05167 D32 -1.12110 0.00001 0.00000 -0.05797 -0.05764 -1.17874 D33 1.12134 0.00000 0.00000 -0.05422 -0.05364 1.06769 D34 -3.12106 -0.00002 0.00000 -0.06009 -0.05918 3.10294 D35 2.74311 -0.00002 0.00000 -0.11760 -0.11809 2.62502 D36 -1.54059 -0.00001 0.00000 -0.12138 -0.12136 -1.66195 D37 0.56621 -0.00001 0.00000 -0.11599 -0.11595 0.45026 D38 -0.81565 -0.00003 0.00000 -0.08468 -0.08490 -0.90054 D39 1.18384 -0.00003 0.00000 -0.08845 -0.08817 1.09567 D40 -2.99254 -0.00003 0.00000 -0.08307 -0.08276 -3.07530 D41 0.97687 0.00000 0.00000 -0.08877 -0.08863 0.88824 D42 2.97636 0.00001 0.00000 -0.09255 -0.09191 2.88445 D43 -1.20002 0.00001 0.00000 -0.08716 -0.08650 -1.28652 D44 -0.98919 0.00001 0.00000 -0.06480 -0.06443 -1.05362 D45 3.05017 0.00001 0.00000 -0.05732 -0.05745 2.99272 D46 1.00911 -0.00001 0.00000 -0.05321 -0.05333 0.95578 D47 -3.10357 0.00000 0.00000 -0.06368 -0.06350 3.11612 D48 0.93579 0.00000 0.00000 -0.05620 -0.05652 0.87927 D49 -1.10527 -0.00001 0.00000 -0.05208 -0.05239 -1.15767 D50 1.13225 0.00000 0.00000 -0.05542 -0.05577 1.07648 D51 -1.11158 0.00000 0.00000 -0.04794 -0.04879 -1.16037 D52 3.13055 -0.00001 0.00000 -0.04382 -0.04467 3.08588 D53 -0.01867 0.00000 0.00000 0.15390 0.15377 0.13510 D54 -2.11687 0.00001 0.00000 0.16517 0.16528 -1.95159 D55 2.14784 0.00002 0.00000 0.16116 0.16070 2.30854 D56 -2.18855 0.00002 0.00000 0.15916 0.15949 -2.02906 D57 1.99644 0.00003 0.00000 0.17042 0.17100 2.16744 D58 -0.02204 0.00003 0.00000 0.16642 0.16642 0.14438 D59 2.07569 0.00001 0.00000 0.16380 0.16359 2.23928 D60 -0.02251 0.00002 0.00000 0.17507 0.17509 0.15259 D61 -2.04098 0.00003 0.00000 0.17106 0.17052 -1.87047 D62 1.79269 -0.00002 0.00000 0.07801 0.07785 1.87054 D63 -2.36784 -0.00004 0.00000 0.07885 0.07884 -2.28900 D64 -0.29212 -0.00006 0.00000 0.07755 0.07734 -0.21478 D65 -1.79289 -0.00006 0.00000 -0.04621 -0.04612 -1.83902 D66 2.36830 -0.00004 0.00000 -0.03917 -0.03927 2.32903 D67 0.29193 0.00002 0.00000 -0.04719 -0.04708 0.24485 D68 -0.00812 0.00001 0.00000 0.07685 0.07670 0.06858 D69 -1.77916 0.00003 0.00000 0.03729 0.03771 -1.74145 D70 1.91683 -0.00005 0.00000 0.07647 0.07664 1.99347 D71 1.76040 0.00005 0.00000 0.02532 0.02470 1.78510 D72 -0.01063 0.00007 0.00000 -0.01425 -0.01430 -0.02493 D73 -2.59784 -0.00001 0.00000 0.02494 0.02464 -2.57320 D74 -1.92506 0.00000 0.00000 0.05127 0.05085 -1.87421 D75 2.58710 0.00003 0.00000 0.01171 0.01185 2.59895 D76 -0.00010 -0.00006 0.00000 0.05089 0.05079 0.05068 D77 -2.15336 0.00000 0.00000 0.00131 0.00219 -2.15116 D78 -0.18132 0.00002 0.00000 -0.00111 -0.00128 -0.18260 D79 2.48062 -0.00003 0.00000 0.02366 0.02330 2.50391 D80 2.15924 0.00003 0.00000 -0.06476 -0.06587 2.09336 D81 0.18161 0.00006 0.00000 -0.07803 -0.07795 0.10366 D82 -2.47067 -0.00002 0.00000 -0.04414 -0.04417 -2.51483 Item Value Threshold Converged? Maximum Force 0.000263 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.287986 0.001800 NO RMS Displacement 0.063302 0.001200 NO Predicted change in Energy=-6.712807D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.809137 0.716896 1.531085 2 6 0 0.754326 -0.693056 1.527553 3 6 0 1.063380 -1.356974 0.352053 4 6 0 1.143398 1.372723 0.362103 5 1 0 0.374426 1.271437 2.358264 6 1 0 0.265081 -1.217986 2.343028 7 1 0 0.897688 -2.430815 0.292449 8 1 0 1.033720 2.454383 0.313717 9 6 0 2.098552 0.760626 -0.639709 10 1 0 1.852853 1.105634 -1.652825 11 1 0 3.105680 1.150710 -0.442152 12 6 0 2.127681 -0.794489 -0.568030 13 1 0 3.103726 -1.120136 -0.185729 14 1 0 2.042521 -1.235442 -1.568827 15 6 0 -2.575069 -0.043214 0.176935 16 6 0 -0.732107 0.721413 -0.858494 17 6 0 -0.697029 -0.660691 -0.904574 18 1 0 -3.495706 -0.016831 -0.431679 19 1 0 -0.400414 1.413360 -1.618882 20 1 0 -0.347608 -1.269060 -1.727225 21 1 0 -2.823551 -0.092784 1.241582 22 8 0 -1.788712 -1.163336 -0.192160 23 8 0 -1.797190 1.126658 -0.069151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411021 0.000000 3 C 2.399102 1.384956 0.000000 4 C 1.381434 2.403559 2.730888 0.000000 5 H 1.086607 2.166480 3.377585 2.141550 0.000000 6 H 2.167722 1.086237 2.149554 3.377467 2.491870 7 H 3.383806 2.136783 1.088183 3.812103 4.271775 8 H 2.133374 3.384942 3.811665 1.088283 2.452387 9 C 2.525242 2.935500 2.557226 1.513475 3.495909 10 H 3.373091 3.815345 3.272192 2.152811 4.278092 11 H 3.058752 3.578837 3.330199 2.132291 3.913649 12 C 2.903296 2.507561 1.515149 2.555537 3.988126 13 H 3.404009 2.938948 2.123280 3.218284 4.431772 14 H 3.865529 3.397235 2.159460 3.367408 4.948639 15 C 3.723485 3.651209 3.872329 3.983235 3.896925 16 C 2.843508 3.146970 3.001480 2.330575 3.445935 17 C 3.177848 2.832441 2.272215 3.020995 3.940462 18 H 4.787742 4.728492 4.816169 4.907366 4.941795 19 H 3.445340 3.958594 3.701625 2.511833 4.054406 20 H 3.987313 3.484196 2.514361 3.683396 4.864841 21 H 3.733070 3.639135 4.183021 4.319477 3.651731 22 O 3.640559 3.105740 2.909999 3.916130 4.136660 23 O 3.085709 3.517251 3.811653 2.982211 3.260249 6 7 8 9 10 6 H 0.000000 7 H 2.464959 0.000000 8 H 4.265584 4.887139 0.000000 9 C 4.021597 3.535010 2.216236 0.000000 10 H 4.887441 4.147639 2.521387 1.098090 0.000000 11 H 4.630005 4.271088 2.562015 1.097953 1.742795 12 C 3.481794 2.220556 3.539690 1.557039 2.205172 13 H 3.802906 2.610199 4.160717 2.180308 2.944675 14 H 4.296768 2.490766 4.263387 2.202428 2.350249 15 C 3.760120 4.215925 4.390906 4.812047 4.926902 16 C 3.873680 3.730609 2.737774 2.839372 2.731411 17 C 3.432660 2.666333 3.766087 3.147311 3.190875 18 H 4.825484 5.064938 5.213273 5.651853 5.599841 19 H 4.802458 4.485080 2.622100 2.762186 2.274436 20 H 4.116426 2.641879 4.465147 3.359466 3.238323 21 H 3.466831 4.496094 4.714608 5.338039 5.628726 22 O 3.263164 3.009667 4.616268 4.360362 4.532413 23 O 3.945748 4.477582 3.150157 3.954278 3.978854 11 12 13 14 15 11 H 0.000000 12 C 2.180855 0.000000 13 H 2.285279 1.097663 0.000000 14 H 2.844894 1.096945 1.747116 0.000000 15 C 5.837776 4.820294 5.791373 5.078507 0.000000 16 C 3.884101 3.249725 4.307846 3.468778 2.247949 17 C 4.237405 2.847833 3.895327 2.876927 2.253435 18 H 6.703847 5.678541 6.695542 5.783605 1.103939 19 H 3.707610 3.517123 4.555385 3.603692 3.174222 20 H 4.408162 2.774168 3.782869 2.395608 3.176492 21 H 6.287846 5.318062 6.182660 5.734346 1.094383 22 O 5.419629 3.951641 4.892634 4.071703 1.417484 23 O 4.917096 4.398215 5.392648 4.750992 1.426273 16 17 18 19 20 16 C 0.000000 17 C 1.383316 0.000000 18 H 2.892172 2.910460 0.000000 19 H 1.080278 2.213572 3.610503 0.000000 20 H 2.205564 1.081186 3.627263 2.685126 0.000000 21 H 3.073658 3.074182 1.804816 4.040088 4.040759 22 O 2.261127 1.397125 2.070186 3.256113 2.108171 23 O 1.386249 2.258960 2.079411 2.105907 3.254222 21 22 23 21 H 0.000000 22 O 2.067024 0.000000 23 O 2.063607 2.293311 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 0.859048 0.777007 1.434075 2 6 0 0.787507 -0.630708 1.498912 3 6 0 1.047203 -1.352893 0.346043 4 6 0 1.159740 1.372972 0.224625 5 1 0 0.460250 1.375366 2.248716 6 1 0 0.321060 -1.110357 2.354643 7 1 0 0.866856 -2.426023 0.342890 8 1 0 1.061204 2.452568 0.129120 9 6 0 2.071807 0.701974 -0.779617 10 1 0 1.794748 1.002561 -1.798777 11 1 0 3.089790 1.087287 -0.635582 12 6 0 2.085079 -0.848348 -0.635754 13 1 0 3.070045 -1.168874 -0.272476 14 1 0 1.959604 -1.334375 -1.611111 15 6 0 -2.579391 0.000037 0.234993 16 6 0 -0.765057 0.690633 -0.898383 17 6 0 -0.747936 -0.692461 -0.880441 18 1 0 -3.520472 0.010338 -0.342017 19 1 0 -0.452146 1.341793 -1.701552 20 1 0 -0.434846 -1.343227 -1.685077 21 1 0 -2.790874 0.003587 1.308742 22 8 0 -1.819767 -1.146568 -0.107832 23 8 0 -1.796886 1.146579 -0.092698 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9497565 0.9967189 0.9264273 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.8396669640 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.04D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "H:\Comp Labs Y3\Exercises\endo3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999754 0.021378 -0.001460 0.005697 Ang= 2.54 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=329173426. 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) = -500.508172232 A.U. after 12 cycles NFock= 12 Conv=0.63D-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 -0.000350056 -0.000348195 0.000826248 2 6 0.000045541 -0.000108451 -0.000940796 3 6 0.000043057 -0.000093984 0.000788607 4 6 -0.000013742 0.000636141 -0.000491708 5 1 -0.000076935 -0.000043108 -0.000089814 6 1 -0.000085323 0.000006664 0.000005366 7 1 0.000000447 0.000011011 0.000125156 8 1 0.000056721 0.000051900 0.000146855 9 6 0.000481132 -0.000402253 -0.000141025 10 1 0.000087177 -0.000015566 -0.000104853 11 1 -0.000006941 -0.000241594 0.000174418 12 6 -0.000436228 0.000485494 -0.000234269 13 1 0.000132801 0.000048030 -0.000000301 14 1 -0.000158588 0.000229861 -0.000057794 15 6 -0.000407062 0.002027187 -0.000078700 16 6 0.001844391 0.000132312 -0.000624148 17 6 -0.002176619 -0.000177755 -0.000390036 18 1 -0.000207627 0.000413923 0.000034451 19 1 0.000118828 -0.000054602 -0.000009356 20 1 0.000028614 -0.000012997 0.000059965 21 1 -0.000031621 -0.000339259 0.000025751 22 8 0.002666724 -0.000761474 0.000490499 23 8 -0.001554689 -0.001443286 0.000485483 ------------------------------------------------------------------- Cartesian Forces: Max 0.002666724 RMS 0.000662752 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001428481 RMS 0.000262372 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 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03897 0.00069 0.00331 0.00387 0.00500 Eigenvalues --- 0.01337 0.01436 0.01494 0.01595 0.02277 Eigenvalues --- 0.02378 0.02510 0.02794 0.03171 0.03511 Eigenvalues --- 0.03576 0.03983 0.04262 0.04618 0.05126 Eigenvalues --- 0.05131 0.05419 0.07100 0.07151 0.07366 Eigenvalues --- 0.07440 0.07833 0.08405 0.09128 0.09429 Eigenvalues --- 0.09509 0.10044 0.10480 0.10873 0.11674 Eigenvalues --- 0.11714 0.12597 0.14471 0.18470 0.18924 Eigenvalues --- 0.23212 0.25291 0.25682 0.25868 0.28451 Eigenvalues --- 0.29392 0.29742 0.30242 0.31291 0.31681 Eigenvalues --- 0.31882 0.32547 0.33698 0.35079 0.35083 Eigenvalues --- 0.35790 0.35866 0.37301 0.38571 0.38907 Eigenvalues --- 0.41359 0.41477 0.43660 Eigenvectors required to have negative eigenvalues: R8 R11 D73 D75 D82 1 -0.56372 -0.56087 0.17414 -0.17221 0.15612 D79 R21 D6 D12 D71 1 -0.15454 0.12430 -0.11865 0.11696 0.11309 RFO step: Lambda0=5.031507540D-07 Lambda=-3.28613511D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03921517 RMS(Int)= 0.00089214 Iteration 2 RMS(Cart)= 0.00115588 RMS(Int)= 0.00025714 Iteration 3 RMS(Cart)= 0.00000074 RMS(Int)= 0.00025714 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66644 -0.00012 0.00000 -0.00096 -0.00078 2.66566 R2 2.61053 0.00064 0.00000 0.00283 0.00295 2.61348 R3 2.05339 -0.00006 0.00000 -0.00043 -0.00043 2.05295 R4 2.61719 -0.00067 0.00000 -0.00298 -0.00293 2.61426 R5 2.05269 0.00004 0.00000 0.00017 0.00017 2.05286 R6 2.05637 -0.00002 0.00000 0.00005 0.00005 2.05642 R7 2.86322 0.00018 0.00000 -0.00108 -0.00111 2.86211 R8 4.29386 -0.00015 0.00000 0.03483 0.03479 4.32866 R9 2.05656 0.00004 0.00000 0.00000 0.00000 2.05656 R10 2.86005 0.00034 0.00000 0.00182 0.00177 2.86182 R11 4.40415 -0.00004 0.00000 -0.04691 -0.04692 4.35722 R12 2.07509 0.00007 0.00000 -0.00069 -0.00069 2.07439 R13 2.07483 -0.00006 0.00000 -0.00029 -0.00029 2.07454 R14 2.94238 -0.00040 0.00000 -0.00045 -0.00055 2.94183 R15 2.07428 0.00010 0.00000 0.00037 0.00037 2.07466 R16 2.07292 -0.00003 0.00000 0.00065 0.00065 2.07357 R17 2.08614 0.00016 0.00000 0.00118 0.00118 2.08732 R18 2.06808 0.00005 0.00000 -0.00063 -0.00063 2.06745 R19 2.67866 0.00143 0.00000 0.00744 0.00751 2.68617 R20 2.69527 -0.00119 0.00000 -0.01042 -0.01021 2.68506 R21 2.61409 -0.00014 0.00000 0.00134 0.00108 2.61517 R22 2.04143 0.00001 0.00000 0.00082 0.00082 2.04225 R23 2.61963 0.00097 0.00000 0.01080 0.01082 2.63045 R24 2.04314 -0.00003 0.00000 -0.00039 -0.00039 2.04276 R25 2.64018 -0.00102 0.00000 -0.00731 -0.00745 2.63273 A1 2.07335 -0.00017 0.00000 -0.00310 -0.00334 2.07001 A2 2.09015 0.00008 0.00000 0.00057 0.00069 2.09084 A3 2.09289 0.00009 0.00000 0.00237 0.00249 2.09538 A4 2.06289 0.00026 0.00000 0.00509 0.00478 2.06767 A5 2.09267 -0.00012 0.00000 -0.00189 -0.00173 2.09094 A6 2.10139 -0.00013 0.00000 -0.00377 -0.00362 2.09776 A7 2.07781 -0.00008 0.00000 -0.00114 -0.00108 2.07673 A8 2.08771 0.00000 0.00000 0.01259 0.01206 2.09977 A9 1.72098 -0.00008 0.00000 -0.01643 -0.01634 1.70464 A10 2.02644 0.00012 0.00000 -0.00138 -0.00119 2.02526 A11 1.72555 -0.00003 0.00000 0.00774 0.00787 1.73342 A12 1.66556 0.00001 0.00000 -0.01328 -0.01337 1.65219 A13 2.07726 -0.00003 0.00000 -0.00062 -0.00060 2.07666 A14 2.11862 -0.00008 0.00000 -0.00897 -0.00944 2.10918 A15 1.68685 -0.00027 0.00000 0.00847 0.00859 1.69544 A16 2.02211 0.00012 0.00000 0.00109 0.00128 2.02339 A17 1.74505 0.00018 0.00000 -0.00490 -0.00476 1.74029 A18 1.61899 0.00006 0.00000 0.01817 0.01798 1.63697 A19 1.92030 0.00007 0.00000 0.00098 0.00138 1.92168 A20 1.89242 0.00013 0.00000 -0.00508 -0.00468 1.88773 A21 1.96629 -0.00015 0.00000 0.00387 0.00260 1.96889 A22 1.83343 0.00003 0.00000 0.00388 0.00369 1.83712 A23 1.93956 -0.00001 0.00000 -0.00243 -0.00210 1.93745 A24 1.90646 -0.00006 0.00000 -0.00136 -0.00093 1.90553 A25 1.96665 0.00027 0.00000 0.00390 0.00263 1.96928 A26 1.87861 -0.00008 0.00000 0.00352 0.00386 1.88247 A27 1.92865 0.00003 0.00000 -0.00377 -0.00334 1.92531 A28 1.90601 -0.00018 0.00000 -0.00160 -0.00118 1.90483 A29 1.93696 -0.00016 0.00000 -0.00049 -0.00017 1.93679 A30 1.84163 0.00011 0.00000 -0.00178 -0.00198 1.83965 A31 1.92630 -0.00008 0.00000 0.00114 0.00112 1.92742 A32 1.91556 0.00050 0.00000 0.00266 0.00274 1.91830 A33 1.91783 -0.00010 0.00000 -0.00008 0.00002 1.91785 A34 1.92141 -0.00022 0.00000 -0.00822 -0.00813 1.91328 A35 1.90587 0.00024 0.00000 0.00725 0.00730 1.91316 A36 1.87620 -0.00034 0.00000 -0.00284 -0.00316 1.87304 A37 1.85070 0.00017 0.00000 0.01486 0.01424 1.86494 A38 1.51332 0.00003 0.00000 0.02291 0.02317 1.53649 A39 1.81150 -0.00003 0.00000 -0.01666 -0.01621 1.79529 A40 2.22526 0.00008 0.00000 -0.00420 -0.00454 2.22072 A41 1.90766 -0.00042 0.00000 -0.00586 -0.00597 1.90169 A42 2.03695 0.00028 0.00000 -0.00206 -0.00197 2.03498 A43 1.88324 -0.00010 0.00000 -0.01079 -0.01132 1.87192 A44 1.56878 0.00010 0.00000 -0.01747 -0.01725 1.55153 A45 1.78557 -0.00054 0.00000 -0.00248 -0.00203 1.78354 A46 2.20898 -0.00008 0.00000 0.00659 0.00642 2.21539 A47 1.89933 0.00034 0.00000 0.00326 0.00290 1.90223 A48 2.02425 0.00001 0.00000 0.00877 0.00873 2.03298 A49 1.85662 0.00003 0.00000 -0.00494 -0.00580 1.85082 A50 1.85199 0.00035 0.00000 0.00004 -0.00044 1.85154 D1 0.01999 -0.00005 0.00000 -0.01350 -0.01350 0.00649 D2 -2.87856 -0.00007 0.00000 -0.01039 -0.01040 -2.88895 D3 2.91484 -0.00004 0.00000 -0.01390 -0.01390 2.90094 D4 0.01630 -0.00006 0.00000 -0.01079 -0.01080 0.00550 D5 2.97306 0.00004 0.00000 0.01110 0.01112 2.98419 D6 -0.56427 0.00012 0.00000 -0.01328 -0.01308 -0.57735 D7 1.13481 0.00000 0.00000 0.01188 0.01168 1.14649 D8 0.07861 0.00003 0.00000 0.01176 0.01179 0.09039 D9 2.82446 0.00011 0.00000 -0.01261 -0.01241 2.81204 D10 -1.75964 -0.00001 0.00000 0.01254 0.01234 -1.74730 D11 -2.99951 -0.00002 0.00000 0.00846 0.00842 -2.99109 D12 0.60495 -0.00016 0.00000 -0.01518 -0.01540 0.58955 D13 -1.16323 -0.00013 0.00000 0.00715 0.00737 -1.15587 D14 -0.10222 0.00000 0.00000 0.00562 0.00558 -0.09665 D15 -2.78095 -0.00013 0.00000 -0.01802 -0.01823 -2.79919 D16 1.73405 -0.00010 0.00000 0.00431 0.00453 1.73858 D17 -0.65841 0.00017 0.00000 0.07333 0.07335 -0.58506 D18 1.44408 0.00006 0.00000 0.07609 0.07612 1.52020 D19 -2.83640 0.00016 0.00000 0.07397 0.07417 -2.76223 D20 2.93288 0.00009 0.00000 0.05044 0.05032 2.98320 D21 -1.24782 -0.00002 0.00000 0.05320 0.05309 -1.19473 D22 0.75488 0.00008 0.00000 0.05107 0.05114 0.80603 D23 1.14129 0.00008 0.00000 0.04891 0.04863 1.18992 D24 -3.03940 -0.00003 0.00000 0.05167 0.05140 -2.98800 D25 -1.03670 0.00007 0.00000 0.04955 0.04945 -0.98725 D26 0.93477 0.00018 0.00000 0.04507 0.04484 0.97962 D27 -3.10198 0.00010 0.00000 0.04222 0.04219 -3.05979 D28 -1.06673 0.00008 0.00000 0.04673 0.04686 -1.01987 D29 3.05318 0.00006 0.00000 0.04147 0.04131 3.09449 D30 -0.98358 -0.00001 0.00000 0.03862 0.03866 -0.94492 D31 1.05167 -0.00004 0.00000 0.04313 0.04333 1.09501 D32 -1.17874 0.00019 0.00000 0.03851 0.03850 -1.14023 D33 1.06769 0.00011 0.00000 0.03567 0.03585 1.10354 D34 3.10294 0.00009 0.00000 0.04017 0.04052 -3.13972 D35 2.62502 -0.00012 0.00000 0.07088 0.07068 2.69571 D36 -1.66195 0.00002 0.00000 0.07323 0.07322 -1.58873 D37 0.45026 -0.00006 0.00000 0.07050 0.07048 0.52075 D38 -0.90054 -0.00008 0.00000 0.04696 0.04687 -0.85367 D39 1.09567 0.00007 0.00000 0.04930 0.04941 1.14508 D40 -3.07530 -0.00001 0.00000 0.04657 0.04667 -3.02863 D41 0.88824 0.00017 0.00000 0.05084 0.05091 0.93915 D42 2.88445 0.00032 0.00000 0.05319 0.05344 2.93789 D43 -1.28652 0.00024 0.00000 0.05046 0.05071 -1.23581 D44 -1.05362 0.00013 0.00000 0.04136 0.04160 -1.01202 D45 2.99272 0.00002 0.00000 0.03616 0.03603 3.02875 D46 0.95578 -0.00028 0.00000 0.03364 0.03355 0.98934 D47 3.11612 0.00019 0.00000 0.04085 0.04104 -3.12603 D48 0.87927 0.00008 0.00000 0.03565 0.03547 0.91474 D49 -1.15767 -0.00022 0.00000 0.03313 0.03299 -1.12468 D50 1.07648 0.00003 0.00000 0.03640 0.03642 1.11290 D51 -1.16037 -0.00008 0.00000 0.03120 0.03085 -1.12952 D52 3.08588 -0.00038 0.00000 0.02868 0.02837 3.11425 D53 0.13510 -0.00014 0.00000 -0.09323 -0.09328 0.04182 D54 -1.95159 -0.00009 0.00000 -0.09905 -0.09902 -2.05061 D55 2.30854 -0.00003 0.00000 -0.09565 -0.09582 2.21272 D56 -2.02906 -0.00012 0.00000 -0.09556 -0.09543 -2.12449 D57 2.16744 -0.00007 0.00000 -0.10138 -0.10117 2.06627 D58 0.14438 -0.00001 0.00000 -0.09797 -0.09798 0.04641 D59 2.23928 -0.00011 0.00000 -0.09808 -0.09815 2.14112 D60 0.15259 -0.00007 0.00000 -0.10390 -0.10390 0.04869 D61 -1.87047 0.00000 0.00000 -0.10050 -0.10070 -1.97117 D62 1.87054 -0.00034 0.00000 -0.05761 -0.05769 1.81285 D63 -2.28900 -0.00025 0.00000 -0.05978 -0.05977 -2.34877 D64 -0.21478 -0.00029 0.00000 -0.05734 -0.05739 -0.27217 D65 -1.83902 -0.00031 0.00000 0.03136 0.03140 -1.80762 D66 2.32903 -0.00030 0.00000 0.02541 0.02533 2.35436 D67 0.24485 0.00003 0.00000 0.03283 0.03284 0.27769 D68 0.06858 -0.00005 0.00000 -0.04960 -0.04968 0.01890 D69 -1.74145 -0.00005 0.00000 -0.02036 -0.02021 -1.76166 D70 1.99347 -0.00056 0.00000 -0.05615 -0.05613 1.93734 D71 1.78510 0.00016 0.00000 -0.00882 -0.00909 1.77600 D72 -0.02493 0.00015 0.00000 0.02041 0.02038 -0.00455 D73 -2.57320 -0.00036 0.00000 -0.01537 -0.01554 -2.58874 D74 -1.87421 0.00009 0.00000 -0.03510 -0.03526 -1.90947 D75 2.59895 0.00009 0.00000 -0.00586 -0.00579 2.59316 D76 0.05068 -0.00042 0.00000 -0.04164 -0.04171 0.00897 D77 -2.15116 0.00013 0.00000 -0.00182 -0.00149 -2.15265 D78 -0.18260 0.00013 0.00000 0.00462 0.00450 -0.17810 D79 2.50391 0.00003 0.00000 -0.01903 -0.01922 2.48469 D80 2.09336 0.00014 0.00000 0.04805 0.04758 2.14094 D81 0.10366 0.00037 0.00000 0.06010 0.06015 0.16381 D82 -2.51483 -0.00003 0.00000 0.02915 0.02907 -2.48576 Item Value Threshold Converged? Maximum Force 0.001428 0.000450 NO RMS Force 0.000262 0.000300 YES Maximum Displacement 0.169380 0.001800 NO RMS Displacement 0.039114 0.001200 NO Predicted change in Energy=-1.994045D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.790158 0.708421 1.528387 2 6 0 0.773913 -0.702091 1.526863 3 6 0 1.093032 -1.363980 0.354740 4 6 0 1.116391 1.368059 0.357439 5 1 0 0.333983 1.252662 2.350531 6 1 0 0.300841 -1.237473 2.345199 7 1 0 0.947178 -2.441020 0.300791 8 1 0 0.988192 2.447590 0.307023 9 6 0 2.110132 0.772888 -0.618109 10 1 0 1.917380 1.150592 -1.630621 11 1 0 3.109915 1.143539 -0.356932 12 6 0 2.119737 -0.783667 -0.595531 13 1 0 3.110104 -1.132901 -0.275361 14 1 0 1.978772 -1.191912 -1.604245 15 6 0 -2.577089 -0.010713 0.177432 16 6 0 -0.718976 0.700762 -0.868366 17 6 0 -0.710984 -0.683039 -0.881712 18 1 0 -3.479154 -0.003858 -0.459980 19 1 0 -0.388416 1.364265 -1.654774 20 1 0 -0.375092 -1.322924 -1.685605 21 1 0 -2.856814 -0.025617 1.235009 22 8 0 -1.781411 -1.149917 -0.121999 23 8 0 -1.787009 1.139362 -0.090848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410606 0.000000 3 C 2.400840 1.383404 0.000000 4 C 1.382993 2.402157 2.732140 0.000000 5 H 1.086377 2.166339 3.377300 2.144270 0.000000 6 H 2.166360 1.086326 2.146043 3.377144 2.490361 7 H 3.383878 2.134747 1.088208 3.813256 4.268574 8 H 2.134398 3.384437 3.813311 1.088285 2.455966 9 C 2.520701 2.926080 2.558736 1.514412 3.492522 10 H 3.383116 3.835316 3.308214 2.154358 4.285690 11 H 3.020766 3.523058 3.295746 2.129524 3.879183 12 C 2.916357 2.514449 1.514563 2.558277 4.001854 13 H 3.467871 2.981845 2.125795 3.260388 4.504783 14 H 3.851942 3.390494 2.156795 3.338466 4.931686 15 C 3.698728 3.678067 3.915682 3.946543 3.846143 16 C 2.832309 3.151799 3.007079 2.305744 3.431416 17 C 3.161988 2.829578 2.290626 3.013601 3.909768 18 H 4.763189 4.745908 4.839275 4.865117 4.900799 19 H 3.457120 3.967826 3.698129 2.512659 4.071460 20 H 3.976672 3.467794 2.513978 3.693229 4.840127 21 H 3.731661 3.704723 4.262321 4.301025 3.613803 22 O 3.576334 3.073918 2.921562 3.868761 4.044834 23 O 3.073991 3.544891 3.841863 2.946692 3.236012 6 7 8 9 10 6 H 0.000000 7 H 2.458837 0.000000 8 H 4.266884 4.888786 0.000000 9 C 4.012016 3.539215 2.217937 0.000000 10 H 4.911537 4.191815 2.509992 1.097723 0.000000 11 H 4.567453 4.237817 2.577420 1.097798 1.744842 12 C 3.487437 2.219258 3.540625 1.556749 2.203115 13 H 3.843206 2.592562 4.202570 2.179324 2.910955 14 H 4.291344 2.500724 4.228495 2.202308 2.343457 15 C 3.806131 4.282764 4.332582 4.818397 4.981760 16 C 3.888931 3.743500 2.710603 2.841071 2.780962 17 C 3.426972 2.690411 3.755146 3.185577 3.291103 18 H 4.866127 5.109886 5.153161 5.645215 5.641429 19 H 4.821192 4.481991 2.630073 2.768960 2.315801 20 H 4.087979 2.635205 4.477263 3.421741 3.372940 21 H 3.559761 4.601879 4.664974 5.361176 5.691066 22 O 3.229629 3.048096 4.560352 4.368914 4.609699 23 O 3.992842 4.521979 3.093784 3.949685 4.011673 11 12 13 14 15 11 H 0.000000 12 C 2.179795 0.000000 13 H 2.277900 1.097862 0.000000 14 H 2.879167 1.097287 1.746233 0.000000 15 C 5.827508 4.822355 5.814507 5.032442 0.000000 16 C 3.888190 3.215006 4.286704 3.376623 2.247771 17 C 4.267440 2.846929 3.894965 2.831218 2.248590 18 H 6.689018 5.654560 6.687835 5.701734 1.104564 19 H 3.737837 3.467916 4.514229 3.484276 3.168254 20 H 4.471474 2.775469 3.764504 2.358911 3.168848 21 H 6.285146 5.356452 6.253912 5.727522 1.094047 22 O 5.407420 3.946812 4.893948 4.042003 1.421461 23 O 4.904149 4.383539 5.401754 4.680419 1.420870 16 17 18 19 20 16 C 0.000000 17 C 1.383889 0.000000 18 H 2.877820 2.881303 0.000000 19 H 1.080714 2.212042 3.584962 0.000000 20 H 2.209399 1.080982 3.588494 2.687399 0.000000 21 H 3.085801 3.085012 1.805760 4.046679 4.046226 22 O 2.260718 1.393181 2.076057 3.257445 2.110102 23 O 1.391976 2.259301 2.075227 2.110096 3.255705 21 22 23 21 H 0.000000 22 O 2.064465 0.000000 23 O 2.063870 2.289498 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 0.823468 0.722407 1.459785 2 6 0 0.803200 -0.687982 1.473968 3 6 0 1.085678 -1.363384 0.300151 4 6 0 1.116823 1.368441 0.272666 5 1 0 0.393322 1.276850 2.289112 6 1 0 0.353003 -1.213082 2.311642 7 1 0 0.935251 -2.440475 0.262161 8 1 0 0.990240 2.447768 0.214404 9 6 0 2.079621 0.759739 -0.725304 10 1 0 1.858105 1.127184 -1.735705 11 1 0 3.087727 1.130022 -0.497766 12 6 0 2.085492 -0.796508 -0.686218 13 1 0 3.083897 -1.145403 -0.391665 14 1 0 1.913633 -1.215085 -1.685866 15 6 0 -2.584243 -0.000566 0.216642 16 6 0 -0.755838 0.693828 -0.891161 17 6 0 -0.752153 -0.690055 -0.889797 18 1 0 -3.504724 0.002297 -0.393906 19 1 0 -0.446785 1.347831 -1.694099 20 1 0 -0.441968 -1.339563 -1.696299 21 1 0 -2.832640 -0.003267 1.282114 22 8 0 -1.800980 -1.145406 -0.093826 23 8 0 -1.799189 1.144082 -0.087239 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9531328 0.9991244 0.9276775 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1814072955 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.02D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "H:\Comp Labs Y3\Exercises\endo3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999863 -0.015934 0.001408 -0.004327 Ang= -1.90 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=329173426. 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) = -500.508366640 A.U. after 12 cycles NFock= 12 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 0.000049198 0.000077678 -0.000019263 2 6 -0.000054924 -0.000053423 -0.000034879 3 6 0.000049629 0.000056327 0.000058500 4 6 -0.000055381 -0.000097710 -0.000012862 5 1 -0.000018763 -0.000005423 -0.000008180 6 1 0.000002361 -0.000005034 0.000001371 7 1 0.000029375 -0.000004156 -0.000003080 8 1 -0.000001042 -0.000002641 0.000014256 9 6 -0.000048151 0.000147613 -0.000003787 10 1 0.000067170 0.000048111 0.000012796 11 1 -0.000024258 0.000023165 0.000037696 12 6 0.000012478 -0.000094909 0.000074519 13 1 -0.000007879 -0.000074511 -0.000092598 14 1 -0.000067442 0.000000215 0.000012040 15 6 0.000040278 -0.000366960 -0.000235398 16 6 -0.000254141 -0.000146743 0.000068678 17 6 -0.000075050 0.000102432 -0.000087782 18 1 -0.000028456 -0.000050220 0.000001358 19 1 -0.000019976 -0.000066952 -0.000060306 20 1 0.000024620 -0.000004654 0.000004274 21 1 -0.000000238 0.000032873 -0.000005595 22 8 -0.000035599 0.000235412 0.000161103 23 8 0.000416192 0.000249510 0.000117136 ------------------------------------------------------------------- Cartesian Forces: Max 0.000416192 RMS 0.000104839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000266383 RMS 0.000046818 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 --- -0.03899 0.00064 0.00330 0.00372 0.00506 Eigenvalues --- 0.01337 0.01436 0.01494 0.01596 0.02278 Eigenvalues --- 0.02382 0.02510 0.02795 0.03171 0.03513 Eigenvalues --- 0.03581 0.03984 0.04262 0.04620 0.05129 Eigenvalues --- 0.05132 0.05422 0.07105 0.07148 0.07367 Eigenvalues --- 0.07437 0.07835 0.08406 0.09136 0.09428 Eigenvalues --- 0.09514 0.10049 0.10481 0.10875 0.11676 Eigenvalues --- 0.11714 0.12593 0.14481 0.18507 0.18932 Eigenvalues --- 0.23143 0.25304 0.25722 0.25794 0.28473 Eigenvalues --- 0.29267 0.29738 0.30244 0.31293 0.31683 Eigenvalues --- 0.31864 0.32548 0.33701 0.35079 0.35083 Eigenvalues --- 0.35790 0.35867 0.37267 0.38571 0.38902 Eigenvalues --- 0.41373 0.41464 0.43665 Eigenvectors required to have negative eigenvalues: R8 R11 D73 D75 D82 1 0.56361 0.56085 -0.17388 0.17289 -0.15555 D79 R21 D12 D6 D17 1 0.15504 -0.12420 -0.11797 0.11776 0.11333 RFO step: Lambda0=4.317078404D-08 Lambda=-4.12771264D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01945275 RMS(Int)= 0.00022980 Iteration 2 RMS(Cart)= 0.00029497 RMS(Int)= 0.00006194 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00006194 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66566 0.00004 0.00000 0.00015 0.00018 2.66584 R2 2.61348 -0.00005 0.00000 0.00017 0.00019 2.61367 R3 2.05295 0.00000 0.00000 -0.00014 -0.00014 2.05282 R4 2.61426 -0.00003 0.00000 -0.00079 -0.00078 2.61347 R5 2.05286 0.00000 0.00000 0.00001 0.00001 2.05287 R6 2.05642 0.00000 0.00000 0.00012 0.00012 2.05654 R7 2.86211 -0.00006 0.00000 -0.00052 -0.00053 2.86158 R8 4.32866 -0.00001 0.00000 0.01419 0.01417 4.34283 R9 2.05656 0.00000 0.00000 -0.00004 -0.00004 2.05652 R10 2.86182 -0.00007 0.00000 -0.00035 -0.00036 2.86147 R11 4.35722 -0.00002 0.00000 -0.01794 -0.01794 4.33928 R12 2.07439 -0.00001 0.00000 -0.00052 -0.00052 2.07387 R13 2.07454 0.00000 0.00000 0.00005 0.00005 2.07459 R14 2.94183 0.00013 0.00000 0.00117 0.00117 2.94300 R15 2.07466 -0.00001 0.00000 -0.00012 -0.00012 2.07454 R16 2.07357 0.00000 0.00000 0.00044 0.00044 2.07402 R17 2.08732 0.00002 0.00000 0.00045 0.00045 2.08777 R18 2.06745 -0.00001 0.00000 -0.00050 -0.00050 2.06695 R19 2.68617 -0.00027 0.00000 -0.00298 -0.00297 2.68321 R20 2.68506 0.00020 0.00000 0.00185 0.00188 2.68694 R21 2.61517 -0.00012 0.00000 -0.00025 -0.00031 2.61486 R22 2.04225 0.00000 0.00000 0.00052 0.00052 2.04278 R23 2.63045 -0.00020 0.00000 0.00128 0.00128 2.63174 R24 2.04276 0.00001 0.00000 -0.00015 -0.00015 2.04261 R25 2.63273 -0.00007 0.00000 -0.00049 -0.00051 2.63222 A1 2.07001 -0.00001 0.00000 -0.00145 -0.00151 2.06850 A2 2.09084 0.00000 0.00000 -0.00008 -0.00005 2.09079 A3 2.09538 0.00001 0.00000 0.00133 0.00136 2.09674 A4 2.06767 -0.00001 0.00000 0.00125 0.00118 2.06885 A5 2.09094 0.00001 0.00000 0.00002 0.00005 2.09100 A6 2.09776 0.00000 0.00000 -0.00138 -0.00135 2.09642 A7 2.07673 0.00000 0.00000 -0.00015 -0.00015 2.07658 A8 2.09977 0.00003 0.00000 0.00634 0.00621 2.10598 A9 1.70464 -0.00002 0.00000 -0.00582 -0.00576 1.69888 A10 2.02526 -0.00002 0.00000 -0.00164 -0.00158 2.02368 A11 1.73342 0.00001 0.00000 0.00372 0.00373 1.73715 A12 1.65219 0.00000 0.00000 -0.00836 -0.00840 1.64379 A13 2.07666 -0.00001 0.00000 -0.00035 -0.00035 2.07631 A14 2.10918 0.00003 0.00000 -0.00441 -0.00454 2.10463 A15 1.69544 -0.00002 0.00000 0.00408 0.00413 1.69956 A16 2.02339 -0.00003 0.00000 0.00043 0.00049 2.02388 A17 1.74029 0.00001 0.00000 -0.00320 -0.00319 1.73710 A18 1.63697 0.00001 0.00000 0.00961 0.00957 1.64653 A19 1.92168 -0.00001 0.00000 0.00146 0.00157 1.92325 A20 1.88773 -0.00001 0.00000 -0.00306 -0.00296 1.88477 A21 1.96889 -0.00002 0.00000 0.00039 0.00006 1.96895 A22 1.83712 -0.00002 0.00000 0.00092 0.00087 1.83799 A23 1.93745 0.00003 0.00000 -0.00018 -0.00009 1.93736 A24 1.90553 0.00003 0.00000 0.00040 0.00050 1.90604 A25 1.96928 -0.00003 0.00000 0.00006 -0.00027 1.96902 A26 1.88247 0.00000 0.00000 0.00313 0.00323 1.88570 A27 1.92531 -0.00001 0.00000 -0.00294 -0.00283 1.92248 A28 1.90483 0.00004 0.00000 0.00150 0.00160 1.90643 A29 1.93679 0.00002 0.00000 0.00025 0.00034 1.93713 A30 1.83965 -0.00002 0.00000 -0.00199 -0.00204 1.83762 A31 1.92742 -0.00001 0.00000 0.00100 0.00099 1.92841 A32 1.91830 -0.00001 0.00000 0.00012 0.00015 1.91845 A33 1.91785 0.00007 0.00000 0.00084 0.00087 1.91872 A34 1.91328 -0.00002 0.00000 0.00040 0.00043 1.91371 A35 1.91316 -0.00007 0.00000 -0.00137 -0.00136 1.91181 A36 1.87304 0.00003 0.00000 -0.00105 -0.00115 1.87189 A37 1.86494 0.00001 0.00000 0.00433 0.00423 1.86917 A38 1.53649 0.00005 0.00000 0.01066 0.01073 1.54722 A39 1.79529 -0.00012 0.00000 -0.01065 -0.01057 1.78471 A40 2.22072 -0.00005 0.00000 -0.00449 -0.00455 2.21617 A41 1.90169 0.00008 0.00000 0.00016 0.00015 1.90184 A42 2.03498 -0.00001 0.00000 0.00113 0.00118 2.03617 A43 1.87192 0.00002 0.00000 -0.00385 -0.00395 1.86797 A44 1.55153 0.00001 0.00000 -0.00768 -0.00763 1.54390 A45 1.78354 -0.00006 0.00000 0.00349 0.00358 1.78712 A46 2.21539 0.00000 0.00000 0.00315 0.00311 2.21850 A47 1.90223 0.00000 0.00000 -0.00115 -0.00119 1.90104 A48 2.03298 0.00001 0.00000 0.00303 0.00305 2.03602 A49 1.85082 -0.00001 0.00000 -0.00237 -0.00257 1.84825 A50 1.85154 -0.00013 0.00000 -0.00449 -0.00462 1.84692 D1 0.00649 0.00000 0.00000 -0.00680 -0.00680 -0.00031 D2 -2.88895 0.00000 0.00000 -0.00611 -0.00612 -2.89508 D3 2.90094 -0.00001 0.00000 -0.00749 -0.00749 2.89345 D4 0.00550 0.00000 0.00000 -0.00681 -0.00681 -0.00131 D5 2.98419 0.00000 0.00000 0.00428 0.00429 2.98848 D6 -0.57735 -0.00001 0.00000 -0.00730 -0.00725 -0.58460 D7 1.14649 0.00000 0.00000 0.00567 0.00563 1.15212 D8 0.09039 0.00001 0.00000 0.00519 0.00519 0.09559 D9 2.81204 0.00000 0.00000 -0.00639 -0.00635 2.80569 D10 -1.74730 0.00001 0.00000 0.00657 0.00653 -1.74077 D11 -2.99109 0.00001 0.00000 0.00368 0.00366 -2.98743 D12 0.58955 0.00000 0.00000 -0.00750 -0.00756 0.58199 D13 -1.15587 0.00000 0.00000 0.00447 0.00451 -1.15136 D14 -0.09665 0.00001 0.00000 0.00320 0.00319 -0.09346 D15 -2.79919 0.00000 0.00000 -0.00798 -0.00804 -2.80722 D16 1.73858 0.00000 0.00000 0.00399 0.00403 1.74262 D17 -0.58506 0.00002 0.00000 0.03692 0.03693 -0.54813 D18 1.52020 0.00005 0.00000 0.04096 0.04096 1.56117 D19 -2.76223 0.00002 0.00000 0.03880 0.03885 -2.72338 D20 2.98320 0.00000 0.00000 0.02578 0.02576 3.00895 D21 -1.19473 0.00004 0.00000 0.02982 0.02979 -1.16494 D22 0.80603 0.00001 0.00000 0.02766 0.02768 0.83370 D23 1.18992 0.00000 0.00000 0.02624 0.02619 1.21612 D24 -2.98800 0.00003 0.00000 0.03028 0.03023 -2.95778 D25 -0.98725 0.00000 0.00000 0.02812 0.02811 -0.95913 D26 0.97962 0.00001 0.00000 0.01757 0.01755 0.99716 D27 -3.05979 0.00002 0.00000 0.01714 0.01715 -3.04264 D28 -1.01987 0.00003 0.00000 0.01877 0.01880 -1.00107 D29 3.09449 0.00000 0.00000 0.01677 0.01677 3.11125 D30 -0.94492 0.00001 0.00000 0.01635 0.01636 -0.92855 D31 1.09501 0.00002 0.00000 0.01798 0.01802 1.11302 D32 -1.14023 -0.00002 0.00000 0.01384 0.01388 -1.12635 D33 1.10354 -0.00001 0.00000 0.01342 0.01348 1.11703 D34 -3.13972 0.00000 0.00000 0.01505 0.01514 -3.12458 D35 2.69571 0.00003 0.00000 0.03769 0.03765 2.73335 D36 -1.58873 0.00000 0.00000 0.03787 0.03787 -1.55086 D37 0.52075 0.00002 0.00000 0.03652 0.03652 0.55726 D38 -0.85367 0.00002 0.00000 0.02631 0.02629 -0.82738 D39 1.14508 -0.00001 0.00000 0.02649 0.02652 1.17159 D40 -3.02863 0.00001 0.00000 0.02514 0.02516 -3.00347 D41 0.93915 0.00003 0.00000 0.02771 0.02771 0.96686 D42 2.93789 0.00000 0.00000 0.02789 0.02794 2.96583 D43 -1.23581 0.00002 0.00000 0.02654 0.02658 -1.20923 D44 -1.01202 -0.00001 0.00000 0.01635 0.01638 -0.99564 D45 3.02875 0.00002 0.00000 0.01644 0.01642 3.04517 D46 0.98934 0.00003 0.00000 0.01355 0.01354 1.00288 D47 -3.12603 -0.00001 0.00000 0.01639 0.01640 -3.10962 D48 0.91474 0.00003 0.00000 0.01648 0.01645 0.93119 D49 -1.12468 0.00004 0.00000 0.01359 0.01357 -1.11111 D50 1.11290 0.00002 0.00000 0.01430 0.01426 1.12716 D51 -1.12952 0.00006 0.00000 0.01439 0.01430 -1.11522 D52 3.11425 0.00006 0.00000 0.01150 0.01142 3.12567 D53 0.04182 -0.00002 0.00000 -0.04759 -0.04758 -0.00575 D54 -2.05061 -0.00003 0.00000 -0.05260 -0.05258 -2.10319 D55 2.21272 -0.00004 0.00000 -0.05122 -0.05125 2.16147 D56 -2.12449 -0.00001 0.00000 -0.04967 -0.04963 -2.17411 D57 2.06627 -0.00002 0.00000 -0.05468 -0.05463 2.01164 D58 0.04641 -0.00003 0.00000 -0.05330 -0.05330 -0.00689 D59 2.14112 -0.00002 0.00000 -0.05092 -0.05093 2.09019 D60 0.04869 -0.00003 0.00000 -0.05593 -0.05593 -0.00725 D61 -1.97117 -0.00004 0.00000 -0.05455 -0.05461 -2.02578 D62 1.81285 0.00003 0.00000 -0.02909 -0.02912 1.78373 D63 -2.34877 0.00000 0.00000 -0.02752 -0.02751 -2.37628 D64 -0.27217 -0.00007 0.00000 -0.02955 -0.02957 -0.30175 D65 -1.80762 0.00003 0.00000 0.02443 0.02445 -1.78317 D66 2.35436 0.00004 0.00000 0.02355 0.02353 2.37789 D67 0.27769 0.00008 0.00000 0.02443 0.02444 0.30213 D68 0.01890 0.00000 0.00000 -0.01984 -0.01984 -0.00095 D69 -1.76166 -0.00003 0.00000 -0.00784 -0.00780 -1.76946 D70 1.93734 -0.00006 0.00000 -0.01819 -0.01815 1.91919 D71 1.77600 0.00004 0.00000 -0.00404 -0.00410 1.77191 D72 -0.00455 0.00002 0.00000 0.00796 0.00795 0.00340 D73 -2.58874 -0.00002 0.00000 -0.00239 -0.00240 -2.59114 D74 -1.90947 0.00009 0.00000 -0.00974 -0.00978 -1.91925 D75 2.59316 0.00007 0.00000 0.00225 0.00227 2.59543 D76 0.00897 0.00003 0.00000 -0.00809 -0.00808 0.00089 D77 -2.15265 -0.00003 0.00000 -0.00994 -0.00986 -2.16251 D78 -0.17810 -0.00005 0.00000 -0.01001 -0.00999 -0.18809 D79 2.48469 -0.00002 0.00000 -0.01697 -0.01699 2.46770 D80 2.14094 0.00003 0.00000 0.02007 0.01998 2.16091 D81 0.16381 0.00004 0.00000 0.02321 0.02321 0.18702 D82 -2.48576 0.00001 0.00000 0.01385 0.01387 -2.47189 Item Value Threshold Converged? Maximum Force 0.000266 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.094880 0.001800 NO RMS Displacement 0.019455 0.001200 NO Predicted change in Energy=-2.176460D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.784713 0.706286 1.527892 2 6 0 0.785837 -0.704413 1.529058 3 6 0 1.107139 -1.365807 0.357739 4 6 0 1.105417 1.365873 0.355270 5 1 0 0.319691 1.246351 2.347733 6 1 0 0.322794 -1.244068 2.350328 7 1 0 0.970646 -2.444279 0.306718 8 1 0 0.968161 2.444162 0.302665 9 6 0 2.115803 0.778543 -0.607559 10 1 0 1.950133 1.173351 -1.618038 11 1 0 3.111162 1.137974 -0.315513 12 6 0 2.113626 -0.778822 -0.609468 13 1 0 3.109901 -1.142140 -0.325570 14 1 0 1.939866 -1.170472 -1.619899 15 6 0 -2.579253 0.000564 0.173901 16 6 0 -0.715292 0.690692 -0.870255 17 6 0 -0.716101 -0.693033 -0.868864 18 1 0 -3.468188 0.000552 -0.482134 19 1 0 -0.385994 1.339908 -1.669394 20 1 0 -0.385467 -1.346197 -1.664102 21 1 0 -2.879590 0.002579 1.225642 22 8 0 -1.781369 -1.143321 -0.092558 23 8 0 -1.778851 1.144745 -0.094263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410700 0.000000 3 C 2.401412 1.382991 0.000000 4 C 1.383094 2.401249 2.731681 0.000000 5 H 1.086304 2.166333 3.376909 2.145125 0.000000 6 H 2.166484 1.086333 2.144861 3.377062 2.490422 7 H 3.384065 2.134339 1.088272 3.812844 4.267345 8 H 2.134255 3.383904 3.812900 1.088262 2.457146 9 C 2.517373 2.921148 2.558797 1.514224 3.489786 10 H 3.387215 3.845231 3.325907 2.155123 4.288474 11 H 2.999476 3.493419 3.276934 2.127181 3.859655 12 C 2.922303 2.518304 1.514285 2.558695 4.008062 13 H 3.501213 3.005416 2.127908 3.282015 4.542764 14 H 3.842549 3.385989 2.154679 3.321241 4.920173 15 C 3.694266 3.695575 3.935766 3.933670 3.831633 16 C 2.828668 3.155378 3.009719 2.296249 3.425696 17 C 3.155151 2.829484 2.298127 3.009241 3.896226 18 H 4.756620 4.758003 4.848292 4.845948 4.889600 19 H 3.463332 3.972724 3.695891 2.514806 4.079713 20 H 3.971251 3.461230 2.513185 3.695392 4.828392 21 H 3.743485 3.745297 4.303457 4.300744 3.611296 22 O 3.554108 3.068033 2.931851 3.850992 4.009989 23 O 3.065207 3.554178 3.851768 2.927453 3.221420 6 7 8 9 10 6 H 0.000000 7 H 2.456941 0.000000 8 H 4.267606 4.888443 0.000000 9 C 4.006861 3.540320 2.218079 0.000000 10 H 4.923421 4.213232 2.503663 1.097446 0.000000 11 H 4.533854 4.219184 2.584709 1.097825 1.745225 12 C 3.490548 2.218005 3.540014 1.557368 2.203389 13 H 3.865072 2.582976 4.224131 2.181003 2.894311 14 H 4.287545 2.504760 4.207854 2.203281 2.343846 15 C 3.835078 4.312387 4.309512 4.822808 5.010171 16 C 3.897829 3.749092 2.698964 2.844613 2.810094 17 C 3.427265 2.700736 3.748494 3.202108 3.339679 18 H 4.893206 5.128619 5.125263 5.639322 5.658969 19 H 4.830889 4.479460 2.634792 2.775178 2.342619 20 H 4.077710 2.632292 4.479654 3.447776 3.435880 21 H 3.615842 4.653585 4.649559 5.377424 5.725683 22 O 3.225732 3.070098 4.537196 4.375699 4.649534 23 O 4.012402 4.538900 3.064654 3.945365 4.028403 11 12 13 14 15 11 H 0.000000 12 C 2.180732 0.000000 13 H 2.280136 1.097798 0.000000 14 H 2.898669 1.097522 1.745014 0.000000 15 C 5.823577 4.821227 5.824235 5.001148 0.000000 16 C 3.892241 3.198477 4.276453 3.328026 2.245193 17 C 4.278636 2.842887 3.890393 2.801100 2.244944 18 H 6.679022 5.637401 6.678436 5.649146 1.104801 19 H 3.755512 3.443917 4.493073 3.422584 3.162589 20 H 4.496244 2.771216 3.748454 2.332382 3.163023 21 H 6.289148 5.376841 6.292109 5.718418 1.093784 22 O 5.402858 3.946017 4.896818 4.022573 1.419891 23 O 4.895020 4.372291 5.402152 4.638604 1.421868 16 17 18 19 20 16 C 0.000000 17 C 1.383726 0.000000 18 H 2.864502 2.864367 0.000000 19 H 1.080992 2.209676 3.564180 0.000000 20 H 2.210858 1.080900 3.565662 2.686111 0.000000 21 H 3.090383 3.090552 1.806363 4.048173 4.048514 22 O 2.259411 1.392913 2.074987 3.255750 2.111741 23 O 1.392654 2.259839 2.076892 2.111676 3.257408 21 22 23 21 H 0.000000 22 O 2.063208 0.000000 23 O 2.063570 2.288068 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 0.812425 0.706302 1.465888 2 6 0 0.813647 -0.704397 1.467100 3 6 0 1.102194 -1.365842 0.287314 4 6 0 1.100275 1.365838 0.284743 5 1 0 0.370420 1.246392 2.298348 6 1 0 0.373711 -1.244027 2.300992 7 1 0 0.964383 -2.444323 0.240177 8 1 0 0.961554 2.444117 0.235927 9 6 0 2.083447 0.778501 -0.705853 10 1 0 1.889646 1.173243 -1.711342 11 1 0 3.086546 1.137993 -0.441696 12 6 0 2.081292 -0.778865 -0.707615 13 1 0 3.085113 -1.142121 -0.451588 14 1 0 1.879442 -1.170580 -1.712786 15 6 0 -2.587955 0.000350 0.206266 16 6 0 -0.753867 0.690505 -0.889498 17 6 0 -0.754572 -0.693220 -0.888010 18 1 0 -3.494838 0.000261 -0.424726 19 1 0 -0.447012 1.339691 -1.697545 20 1 0 -0.446211 -1.346414 -1.692122 21 1 0 -2.858848 0.002411 1.265972 22 8 0 -1.797758 -1.143513 -0.082276 23 8 0 -1.795396 1.144553 -0.084176 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9549444 0.9997896 0.9279842 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.3344651290 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.02D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "H:\Comp Labs Y3\Exercises\endo3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.004461 0.000136 -0.001351 Ang= -0.53 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=329173426. 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) = -500.508381651 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 -0.000048757 -0.000087075 -0.000003899 2 6 0.000033219 0.000073038 0.000046411 3 6 -0.000014056 -0.000077454 -0.000051216 4 6 0.000019145 0.000094271 0.000035834 5 1 0.000016645 0.000007507 0.000008513 6 1 -0.000003651 0.000012077 -0.000004810 7 1 0.000001575 -0.000002011 0.000019572 8 1 -0.000022889 0.000001448 -0.000012044 9 6 0.000050349 -0.000142683 -0.000007915 10 1 -0.000028079 -0.000038596 -0.000021864 11 1 0.000017602 -0.000039689 0.000008760 12 6 -0.000017552 0.000105161 -0.000077902 13 1 0.000018912 0.000060518 0.000044636 14 1 0.000017506 0.000014871 -0.000018297 15 6 -0.000030459 0.000688661 0.000120569 16 6 0.000262463 0.000182523 -0.000162040 17 6 -0.000081247 -0.000123340 0.000081756 18 1 0.000029647 0.000084249 -0.000007779 19 1 0.000056197 0.000070531 0.000066525 20 1 -0.000065893 0.000015943 -0.000022534 21 1 -0.000019529 -0.000054090 0.000002146 22 8 0.000291412 -0.000396579 -0.000020472 23 8 -0.000482559 -0.000449278 -0.000023949 ------------------------------------------------------------------- Cartesian Forces: Max 0.000688661 RMS 0.000144721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000446661 RMS 0.000060819 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 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03893 0.00064 0.00121 0.00347 0.00531 Eigenvalues --- 0.01338 0.01436 0.01496 0.01597 0.02278 Eigenvalues --- 0.02397 0.02512 0.02793 0.03170 0.03516 Eigenvalues --- 0.03591 0.03985 0.04262 0.04624 0.05126 Eigenvalues --- 0.05131 0.05417 0.07098 0.07107 0.07367 Eigenvalues --- 0.07414 0.07834 0.08407 0.09127 0.09454 Eigenvalues --- 0.09517 0.10033 0.10480 0.10876 0.11675 Eigenvalues --- 0.11713 0.12588 0.14482 0.18506 0.18915 Eigenvalues --- 0.23093 0.25301 0.25725 0.25745 0.28474 Eigenvalues --- 0.29183 0.29736 0.30244 0.31293 0.31684 Eigenvalues --- 0.31838 0.32549 0.33701 0.35079 0.35082 Eigenvalues --- 0.35790 0.35866 0.37215 0.38571 0.38893 Eigenvalues --- 0.41375 0.41446 0.43665 Eigenvectors required to have negative eigenvalues: R11 R8 D75 D73 D82 1 0.56386 0.56048 0.17458 -0.17282 -0.15273 D79 R21 D6 D12 D37 1 0.15185 -0.12399 0.11813 -0.11782 -0.11254 RFO step: Lambda0=2.260436554D-08 Lambda=-5.72656460D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00257019 RMS(Int)= 0.00000489 Iteration 2 RMS(Cart)= 0.00000587 RMS(Int)= 0.00000150 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000150 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66584 -0.00005 0.00000 -0.00012 -0.00012 2.66572 R2 2.61367 0.00002 0.00000 -0.00012 -0.00012 2.61355 R3 2.05282 0.00000 0.00000 0.00004 0.00004 2.05285 R4 2.61347 0.00004 0.00000 0.00025 0.00025 2.61372 R5 2.05287 -0.00001 0.00000 -0.00005 -0.00005 2.05282 R6 2.05654 0.00000 0.00000 -0.00002 -0.00002 2.05652 R7 2.86158 0.00006 0.00000 0.00010 0.00010 2.86168 R8 4.34283 0.00002 0.00000 -0.00338 -0.00338 4.33945 R9 2.05652 0.00000 0.00000 0.00000 0.00000 2.05652 R10 2.86147 0.00008 0.00000 0.00023 0.00023 2.86170 R11 4.33928 -0.00001 0.00000 0.00376 0.00376 4.34304 R12 2.07387 0.00001 0.00000 0.00009 0.00009 2.07396 R13 2.07459 0.00001 0.00000 -0.00001 -0.00001 2.07458 R14 2.94300 -0.00013 0.00000 -0.00046 -0.00046 2.94254 R15 2.07454 0.00001 0.00000 0.00003 0.00003 2.07457 R16 2.07402 0.00001 0.00000 -0.00007 -0.00007 2.07395 R17 2.08777 -0.00002 0.00000 0.00000 0.00000 2.08777 R18 2.06695 0.00001 0.00000 -0.00002 -0.00002 2.06693 R19 2.68321 0.00045 0.00000 0.00269 0.00269 2.68590 R20 2.68694 -0.00041 0.00000 -0.00298 -0.00298 2.68396 R21 2.61486 0.00014 0.00000 0.00041 0.00041 2.61527 R22 2.04278 0.00001 0.00000 -0.00015 -0.00015 2.04263 R23 2.63174 0.00017 0.00000 0.00070 0.00070 2.63243 R24 2.04261 -0.00001 0.00000 0.00012 0.00012 2.04273 R25 2.63222 0.00000 0.00000 0.00000 0.00000 2.63222 A1 2.06850 0.00002 0.00000 0.00039 0.00039 2.06889 A2 2.09079 0.00000 0.00000 0.00008 0.00008 2.09087 A3 2.09674 -0.00001 0.00000 -0.00024 -0.00024 2.09650 A4 2.06885 0.00001 0.00000 -0.00013 -0.00013 2.06872 A5 2.09100 -0.00001 0.00000 -0.00021 -0.00021 2.09078 A6 2.09642 0.00000 0.00000 0.00017 0.00017 2.09658 A7 2.07658 0.00000 0.00000 -0.00023 -0.00023 2.07635 A8 2.10598 -0.00003 0.00000 -0.00103 -0.00103 2.10495 A9 1.69888 0.00001 0.00000 0.00040 0.00040 1.69928 A10 2.02368 0.00002 0.00000 0.00031 0.00031 2.02399 A11 1.73715 0.00000 0.00000 -0.00007 -0.00008 1.73707 A12 1.64379 0.00000 0.00000 0.00197 0.00197 1.64575 A13 2.07631 0.00000 0.00000 0.00026 0.00026 2.07658 A14 2.10463 -0.00003 0.00000 0.00072 0.00071 2.10535 A15 1.69956 0.00001 0.00000 -0.00089 -0.00089 1.69868 A16 2.02388 0.00004 0.00000 0.00013 0.00013 2.02401 A17 1.73710 -0.00001 0.00000 0.00021 0.00021 1.73731 A18 1.64653 -0.00001 0.00000 -0.00196 -0.00196 1.64457 A19 1.92325 0.00001 0.00000 -0.00032 -0.00031 1.92294 A20 1.88477 0.00001 0.00000 0.00048 0.00048 1.88525 A21 1.96895 0.00002 0.00000 0.00025 0.00024 1.96920 A22 1.83799 0.00002 0.00000 0.00005 0.00005 1.83804 A23 1.93736 -0.00003 0.00000 -0.00023 -0.00022 1.93714 A24 1.90604 -0.00003 0.00000 -0.00023 -0.00022 1.90581 A25 1.96902 0.00002 0.00000 0.00010 0.00009 1.96911 A26 1.88570 0.00001 0.00000 -0.00061 -0.00061 1.88509 A27 1.92248 0.00001 0.00000 0.00062 0.00062 1.92311 A28 1.90643 -0.00005 0.00000 -0.00061 -0.00061 1.90582 A29 1.93713 -0.00001 0.00000 -0.00004 -0.00004 1.93710 A30 1.83762 0.00002 0.00000 0.00054 0.00053 1.83815 A31 1.92841 0.00000 0.00000 0.00014 0.00014 1.92856 A32 1.91845 0.00005 0.00000 0.00002 0.00002 1.91847 A33 1.91872 -0.00009 0.00000 -0.00043 -0.00043 1.91830 A34 1.91371 -0.00002 0.00000 -0.00122 -0.00122 1.91249 A35 1.91181 0.00007 0.00000 0.00176 0.00176 1.91356 A36 1.87189 -0.00001 0.00000 -0.00028 -0.00029 1.87160 A37 1.86917 0.00000 0.00000 -0.00097 -0.00097 1.86820 A38 1.54722 -0.00004 0.00000 -0.00252 -0.00252 1.54470 A39 1.78471 0.00009 0.00000 0.00140 0.00140 1.78611 A40 2.21617 0.00006 0.00000 0.00220 0.00220 2.21837 A41 1.90184 -0.00010 0.00000 -0.00081 -0.00081 1.90103 A42 2.03617 0.00002 0.00000 -0.00008 -0.00008 2.03609 A43 1.86797 -0.00002 0.00000 0.00097 0.00097 1.86894 A44 1.54390 0.00001 0.00000 0.00211 0.00211 1.54601 A45 1.78712 0.00002 0.00000 -0.00170 -0.00170 1.78541 A46 2.21850 -0.00002 0.00000 -0.00124 -0.00124 2.21726 A47 1.90104 0.00002 0.00000 0.00028 0.00028 1.90132 A48 2.03602 -0.00001 0.00000 0.00005 0.00005 2.03608 A49 1.84825 -0.00007 0.00000 -0.00114 -0.00115 1.84711 A50 1.84692 0.00016 0.00000 0.00084 0.00084 1.84776 D1 -0.00031 -0.00001 0.00000 -0.00012 -0.00012 -0.00043 D2 -2.89508 -0.00001 0.00000 0.00064 0.00064 -2.89444 D3 2.89345 0.00001 0.00000 0.00085 0.00085 2.89430 D4 -0.00131 0.00000 0.00000 0.00161 0.00161 0.00029 D5 2.98848 0.00000 0.00000 -0.00065 -0.00065 2.98783 D6 -0.58460 0.00002 0.00000 0.00227 0.00227 -0.58233 D7 1.15212 0.00001 0.00000 -0.00044 -0.00044 1.15169 D8 0.09559 -0.00002 0.00000 -0.00167 -0.00167 0.09392 D9 2.80569 0.00000 0.00000 0.00125 0.00126 2.80695 D10 -1.74077 -0.00001 0.00000 -0.00145 -0.00145 -1.74222 D11 -2.98743 -0.00001 0.00000 -0.00074 -0.00074 -2.98817 D12 0.58199 0.00000 0.00000 0.00170 0.00170 0.58368 D13 -1.15136 0.00000 0.00000 -0.00065 -0.00065 -1.15201 D14 -0.09346 -0.00001 0.00000 -0.00156 -0.00156 -0.09501 D15 -2.80722 0.00000 0.00000 0.00088 0.00088 -2.80634 D16 1.74262 0.00000 0.00000 -0.00147 -0.00147 1.74115 D17 -0.54813 0.00001 0.00000 -0.00544 -0.00544 -0.55357 D18 1.56117 -0.00003 0.00000 -0.00657 -0.00657 1.55460 D19 -2.72338 0.00000 0.00000 -0.00594 -0.00594 -2.72932 D20 3.00895 0.00002 0.00000 -0.00296 -0.00296 3.00599 D21 -1.16494 -0.00002 0.00000 -0.00408 -0.00408 -1.16902 D22 0.83370 0.00001 0.00000 -0.00346 -0.00346 0.83025 D23 1.21612 0.00001 0.00000 -0.00395 -0.00395 1.21217 D24 -2.95778 -0.00003 0.00000 -0.00507 -0.00507 -2.96285 D25 -0.95913 0.00000 0.00000 -0.00445 -0.00445 -0.96358 D26 0.99716 0.00000 0.00000 -0.00053 -0.00053 0.99663 D27 -3.04264 -0.00001 0.00000 -0.00087 -0.00087 -3.04351 D28 -1.00107 -0.00002 0.00000 -0.00046 -0.00046 -1.00153 D29 3.11125 0.00001 0.00000 -0.00068 -0.00068 3.11057 D30 -0.92855 -0.00001 0.00000 -0.00102 -0.00102 -0.92957 D31 1.11302 -0.00001 0.00000 -0.00061 -0.00061 1.11241 D32 -1.12635 0.00003 0.00000 0.00007 0.00007 -1.12628 D33 1.11703 0.00002 0.00000 -0.00027 -0.00027 1.11676 D34 -3.12458 0.00001 0.00000 0.00014 0.00014 -3.12444 D35 2.73335 -0.00002 0.00000 -0.00634 -0.00634 2.72701 D36 -1.55086 0.00001 0.00000 -0.00618 -0.00618 -1.55704 D37 0.55726 -0.00001 0.00000 -0.00599 -0.00599 0.55128 D38 -0.82738 -0.00001 0.00000 -0.00347 -0.00347 -0.83085 D39 1.17159 0.00002 0.00000 -0.00332 -0.00332 1.16828 D40 -3.00347 0.00000 0.00000 -0.00312 -0.00312 -3.00659 D41 0.96686 -0.00002 0.00000 -0.00422 -0.00422 0.96264 D42 2.96583 0.00001 0.00000 -0.00407 -0.00407 2.96177 D43 -1.20923 -0.00001 0.00000 -0.00387 -0.00387 -1.21310 D44 -0.99564 0.00003 0.00000 -0.00047 -0.00047 -0.99611 D45 3.04517 -0.00002 0.00000 -0.00167 -0.00167 3.04350 D46 1.00288 -0.00004 0.00000 -0.00112 -0.00112 1.00175 D47 -3.10962 0.00003 0.00000 -0.00055 -0.00055 -3.11018 D48 0.93119 -0.00002 0.00000 -0.00176 -0.00176 0.92943 D49 -1.11111 -0.00004 0.00000 -0.00121 -0.00121 -1.11232 D50 1.12716 0.00000 0.00000 -0.00028 -0.00028 1.12688 D51 -1.11522 -0.00005 0.00000 -0.00148 -0.00148 -1.11670 D52 3.12567 -0.00007 0.00000 -0.00093 -0.00093 3.12474 D53 -0.00575 0.00000 0.00000 0.00705 0.00705 0.00130 D54 -2.10319 0.00001 0.00000 0.00818 0.00818 -2.09501 D55 2.16147 0.00002 0.00000 0.00791 0.00791 2.16938 D56 -2.17411 -0.00001 0.00000 0.00746 0.00746 -2.16666 D57 2.01164 0.00000 0.00000 0.00858 0.00859 2.02022 D58 -0.00689 0.00001 0.00000 0.00832 0.00832 0.00142 D59 2.09019 0.00000 0.00000 0.00766 0.00766 2.09785 D60 -0.00725 0.00001 0.00000 0.00879 0.00879 0.00154 D61 -2.02578 0.00002 0.00000 0.00852 0.00852 -2.01726 D62 1.78373 -0.00007 0.00000 -0.00407 -0.00407 1.77967 D63 -2.37628 -0.00005 0.00000 -0.00466 -0.00466 -2.38095 D64 -0.30175 0.00002 0.00000 -0.00340 -0.00340 -0.30514 D65 -1.78317 -0.00004 0.00000 0.00312 0.00312 -1.78005 D66 2.37789 -0.00003 0.00000 0.00209 0.00209 2.37998 D67 0.30213 -0.00003 0.00000 0.00274 0.00274 0.30487 D68 -0.00095 -0.00002 0.00000 0.00069 0.00069 -0.00026 D69 -1.76946 -0.00001 0.00000 -0.00236 -0.00236 -1.77182 D70 1.91919 0.00000 0.00000 -0.00068 -0.00068 1.91851 D71 1.77191 -0.00005 0.00000 -0.00245 -0.00246 1.76945 D72 0.00340 -0.00003 0.00000 -0.00551 -0.00551 -0.00211 D73 -2.59114 -0.00003 0.00000 -0.00382 -0.00383 -2.59497 D74 -1.91925 -0.00008 0.00000 -0.00009 -0.00009 -1.91934 D75 2.59543 -0.00006 0.00000 -0.00314 -0.00314 2.59228 D76 0.00089 -0.00006 0.00000 -0.00146 -0.00146 -0.00057 D77 -2.16251 0.00002 0.00000 -0.00024 -0.00024 -2.16275 D78 -0.18809 0.00003 0.00000 -0.00099 -0.00099 -0.18908 D79 2.46770 0.00002 0.00000 0.00195 0.00194 2.46964 D80 2.16091 -0.00002 0.00000 0.00319 0.00319 2.16411 D81 0.18702 0.00000 0.00000 0.00279 0.00279 0.18981 D82 -2.47189 0.00000 0.00000 0.00474 0.00474 -2.46715 Item Value Threshold Converged? Maximum Force 0.000447 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.013037 0.001800 NO RMS Displacement 0.002571 0.001200 NO Predicted change in Energy=-2.852489D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.786085 0.705913 1.528236 2 6 0 0.785575 -0.704724 1.528691 3 6 0 1.105912 -1.365801 0.356774 4 6 0 1.107358 1.366158 0.356216 5 1 0 0.322574 1.246184 2.348824 6 1 0 0.321419 -1.244043 2.349515 7 1 0 0.968774 -2.444175 0.305572 8 1 0 0.970751 2.444552 0.304093 9 6 0 2.114797 0.777970 -0.609362 10 1 0 1.944280 1.170427 -1.620003 11 1 0 3.111037 1.139051 -0.322412 12 6 0 2.114707 -0.779155 -0.608317 13 1 0 3.110453 -1.139973 -0.319349 14 1 0 1.945582 -1.172904 -1.618679 15 6 0 -2.579917 0.000639 0.173557 16 6 0 -0.715940 0.691538 -0.869497 17 6 0 -0.715858 -0.692403 -0.868321 18 1 0 -3.466911 -0.000074 -0.485099 19 1 0 -0.385711 1.342943 -1.666363 20 1 0 -0.386943 -1.344199 -1.665479 21 1 0 -2.883206 0.001121 1.224439 22 8 0 -1.779632 -1.143860 -0.090648 23 8 0 -1.780402 1.143843 -0.093059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410637 0.000000 3 C 2.401377 1.383123 0.000000 4 C 1.383030 2.401415 2.731960 0.000000 5 H 1.086324 2.166340 3.377033 2.144940 0.000000 6 H 2.166273 1.086304 2.145057 3.376994 2.490227 7 H 3.383982 2.134308 1.088263 3.813188 4.267458 8 H 2.134361 3.384061 3.813114 1.088261 2.457061 9 C 2.517935 2.921727 2.558716 1.514344 3.490294 10 H 3.386532 3.843575 3.323095 2.155038 4.288036 11 H 3.002984 3.497695 3.279651 2.127638 3.862966 12 C 2.921561 2.517724 1.514338 2.558797 4.007295 13 H 3.496219 3.001625 2.127516 3.278638 4.537087 14 H 3.844147 3.386850 2.155150 3.324104 4.922116 15 C 3.696287 3.696006 3.935234 3.936243 3.835052 16 C 2.829383 3.155218 3.009241 2.298238 3.426912 17 C 3.155092 2.828448 2.296338 3.010196 3.896984 18 H 4.758142 4.757680 4.846099 4.847508 4.893309 19 H 3.461846 3.971552 3.695310 2.514084 4.078327 20 H 3.972250 3.462145 2.513680 3.696785 4.829920 21 H 3.748695 3.748431 4.305157 4.306011 3.618210 22 O 3.553217 3.065189 2.928448 3.851570 4.010312 23 O 3.067122 3.554084 3.851165 2.930944 3.224248 6 7 8 9 10 6 H 0.000000 7 H 2.457048 0.000000 8 H 4.267449 4.888728 0.000000 9 C 4.007455 3.540154 2.218273 0.000000 10 H 4.921424 4.210083 2.504655 1.097494 0.000000 11 H 4.538756 4.221749 2.584118 1.097823 1.745293 12 C 3.490096 2.218253 3.540256 1.557126 2.203049 13 H 3.861654 2.584232 4.220879 2.180354 2.896482 14 H 4.288301 2.504601 4.211097 2.203013 2.343332 15 C 3.834290 4.311352 4.312424 4.822608 5.005359 16 C 3.896745 3.748566 2.700981 2.843978 2.805239 17 C 3.425597 2.699021 3.749626 3.200260 3.333391 18 H 4.892232 5.125826 5.127560 5.637044 5.651466 19 H 4.829058 4.479444 2.633672 2.772902 2.336829 20 H 4.078233 2.633051 4.480757 3.446402 3.429288 21 H 3.617436 4.654196 4.655145 5.380181 5.723875 22 O 3.221622 3.066195 4.538406 4.373680 4.643530 23 O 4.010713 4.537703 3.068945 3.946265 4.025608 11 12 13 14 15 11 H 0.000000 12 C 2.180351 0.000000 13 H 2.279026 1.097817 0.000000 14 H 2.895468 1.097485 1.745355 0.000000 15 C 5.824855 4.822748 5.824454 5.006941 0.000000 16 C 3.891700 3.200580 4.277660 3.334835 2.244931 17 C 4.277543 2.843805 3.891316 2.806632 2.245113 18 H 6.677835 5.637074 6.677466 5.652930 1.104801 19 H 3.751670 3.445991 4.494717 3.430262 3.162535 20 H 4.495134 2.774008 3.753072 2.339275 3.162243 21 H 6.294330 5.380237 6.293593 5.725282 1.093772 22 O 5.402226 3.945487 4.895432 4.026531 1.421315 23 O 4.896816 4.374390 5.402544 4.645191 1.420290 16 17 18 19 20 16 C 0.000000 17 C 1.383942 0.000000 18 H 2.862504 2.862599 0.000000 19 H 1.080914 2.210996 3.562706 0.000000 20 H 2.210442 1.080965 3.561766 2.687143 0.000000 21 H 3.091647 3.091604 1.806442 4.049037 4.048808 22 O 2.259808 1.392912 2.076234 3.257312 2.111827 23 O 1.393024 2.259665 2.075223 2.111892 3.256469 21 22 23 21 H 0.000000 22 O 2.063567 0.000000 23 O 2.063441 2.287704 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 0.813416 0.704850 1.466661 2 6 0 0.813006 -0.705787 1.466054 3 6 0 1.100827 -1.365946 0.285215 4 6 0 1.102088 1.366013 0.286701 5 1 0 0.372760 1.244458 2.300174 6 1 0 0.371778 -1.245769 2.298997 7 1 0 0.962391 -2.444292 0.237006 8 1 0 0.964024 2.444435 0.239201 9 6 0 2.082454 0.778643 -0.706837 10 1 0 1.884007 1.171855 -1.712072 11 1 0 3.086232 1.139589 -0.447294 12 6 0 2.082489 -0.778482 -0.706977 13 1 0 3.085873 -1.139437 -0.445954 14 1 0 1.885490 -1.171477 -1.712572 15 6 0 -2.588746 0.000327 0.205121 16 6 0 -0.754393 0.692175 -0.888594 17 6 0 -0.754193 -0.691767 -0.888476 18 1 0 -3.493629 0.000042 -0.428734 19 1 0 -0.446385 1.344213 -1.693797 20 1 0 -0.447426 -1.342930 -1.694929 21 1 0 -2.862833 -0.000015 1.263995 22 8 0 -1.796009 -1.143903 -0.082004 23 8 0 -1.796987 1.143800 -0.082648 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9552002 0.9996643 0.9278394 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.3203230829 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.02D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "H:\Comp Labs Y3\Exercises\endo3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000430 0.000006 -0.000025 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=329173426. 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) = -500.508383059 A.U. after 8 cycles NFock= 8 Conv=0.99D-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 0.000020600 -0.000009484 0.000012712 2 6 -0.000009483 0.000007317 -0.000007475 3 6 0.000015191 -0.000010452 0.000026947 4 6 -0.000016553 -0.000002159 -0.000033098 5 1 0.000004101 -0.000004104 -0.000000385 6 1 0.000006167 -0.000005049 0.000003893 7 1 -0.000005193 0.000000479 -0.000010374 8 1 -0.000000038 -0.000001245 0.000000787 9 6 0.000004826 -0.000002392 -0.000000458 10 1 0.000005855 0.000000038 -0.000002383 11 1 0.000000310 -0.000003708 0.000002023 12 6 -0.000000209 0.000021624 -0.000007132 13 1 0.000001726 0.000004655 -0.000002129 14 1 -0.000004211 -0.000000744 0.000000278 15 6 0.000018668 -0.000363443 0.000014774 16 6 -0.000067613 -0.000024676 0.000082965 17 6 0.000080004 -0.000001507 -0.000016734 18 1 -0.000006992 -0.000044609 0.000008248 19 1 -0.000032569 -0.000009386 -0.000009103 20 1 0.000027281 -0.000020809 0.000023392 21 1 0.000018343 0.000033576 -0.000001215 22 8 -0.000228047 0.000199434 -0.000045429 23 8 0.000167833 0.000236643 -0.000040104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000363443 RMS 0.000070379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000224103 RMS 0.000028518 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 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03889 -0.00077 0.00190 0.00354 0.00530 Eigenvalues --- 0.01339 0.01435 0.01497 0.01597 0.02278 Eigenvalues --- 0.02414 0.02516 0.02787 0.03169 0.03517 Eigenvalues --- 0.03599 0.03985 0.04262 0.04635 0.05117 Eigenvalues --- 0.05133 0.05413 0.07011 0.07108 0.07368 Eigenvalues --- 0.07384 0.07836 0.08407 0.09110 0.09513 Eigenvalues --- 0.09577 0.10048 0.10480 0.10889 0.11676 Eigenvalues --- 0.11714 0.12595 0.14482 0.18511 0.18901 Eigenvalues --- 0.23162 0.25299 0.25726 0.25767 0.28474 Eigenvalues --- 0.29200 0.29736 0.30244 0.31293 0.31685 Eigenvalues --- 0.31829 0.32559 0.33708 0.35079 0.35082 Eigenvalues --- 0.35790 0.35867 0.37257 0.38571 0.38903 Eigenvalues --- 0.41375 0.41448 0.43665 Eigenvectors required to have negative eigenvalues: R11 R8 D75 D73 D82 1 0.56378 0.56040 0.17469 -0.17299 -0.15313 D79 R21 D6 D12 D37 1 0.15172 -0.12391 0.11820 -0.11781 -0.11245 RFO step: Lambda0=9.706612944D-11 Lambda=-7.74652061D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06099432 RMS(Int)= 0.00233270 Iteration 2 RMS(Cart)= 0.00296022 RMS(Int)= 0.00063528 Iteration 3 RMS(Cart)= 0.00000387 RMS(Int)= 0.00063527 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00063527 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66572 0.00000 0.00000 -0.00030 0.00000 2.66571 R2 2.61355 0.00001 0.00000 -0.00096 -0.00083 2.61272 R3 2.05285 0.00000 0.00000 -0.00004 -0.00004 2.05282 R4 2.61372 0.00000 0.00000 0.00117 0.00131 2.61504 R5 2.05282 0.00000 0.00000 -0.00021 -0.00021 2.05261 R6 2.05652 0.00000 0.00000 -0.00023 -0.00023 2.05629 R7 2.86168 0.00001 0.00000 0.00164 0.00160 2.86328 R8 4.33945 0.00001 0.00000 -0.05455 -0.05455 4.28490 R9 2.05652 0.00000 0.00000 0.00015 0.00015 2.05666 R10 2.86170 0.00000 0.00000 -0.00104 -0.00113 2.86057 R11 4.34304 0.00000 0.00000 0.04871 0.04864 4.39168 R12 2.07396 0.00000 0.00000 0.00142 0.00142 2.07538 R13 2.07458 0.00000 0.00000 -0.00020 -0.00020 2.07438 R14 2.94254 -0.00002 0.00000 -0.00105 -0.00122 2.94132 R15 2.07457 0.00000 0.00000 0.00016 0.00016 2.07473 R16 2.07395 0.00000 0.00000 -0.00156 -0.00156 2.07239 R17 2.08777 0.00000 0.00000 0.00072 0.00072 2.08850 R18 2.06693 -0.00001 0.00000 -0.00110 -0.00110 2.06583 R19 2.68590 -0.00022 0.00000 -0.02443 -0.02399 2.66190 R20 2.68396 0.00022 0.00000 0.02233 0.02253 2.70648 R21 2.61527 0.00001 0.00000 0.00073 0.00021 2.61548 R22 2.04263 -0.00001 0.00000 -0.00057 -0.00057 2.04206 R23 2.63243 -0.00005 0.00000 -0.00772 -0.00796 2.62447 R24 2.04273 0.00000 0.00000 0.00083 0.00083 2.04356 R25 2.63222 0.00004 0.00000 0.01180 0.01179 2.64401 A1 2.06889 0.00000 0.00000 0.00622 0.00548 2.07436 A2 2.09087 0.00000 0.00000 -0.00171 -0.00131 2.08956 A3 2.09650 0.00000 0.00000 -0.00523 -0.00488 2.09162 A4 2.06872 0.00000 0.00000 -0.00558 -0.00633 2.06239 A5 2.09078 0.00000 0.00000 0.00103 0.00144 2.09223 A6 2.09658 0.00000 0.00000 0.00504 0.00539 2.10197 A7 2.07635 0.00000 0.00000 0.00248 0.00254 2.07889 A8 2.10495 0.00000 0.00000 -0.01808 -0.01938 2.08557 A9 1.69928 0.00001 0.00000 0.01339 0.01389 1.71317 A10 2.02399 0.00000 0.00000 0.00243 0.00312 2.02710 A11 1.73707 0.00000 0.00000 -0.01199 -0.01181 1.72526 A12 1.64575 -0.00001 0.00000 0.02951 0.02907 1.67483 A13 2.07658 0.00000 0.00000 -0.00207 -0.00198 2.07460 A14 2.10535 0.00000 0.00000 0.01762 0.01620 2.12155 A15 1.69868 0.00001 0.00000 -0.01725 -0.01677 1.68191 A16 2.02401 0.00000 0.00000 -0.00198 -0.00125 2.02276 A17 1.73731 0.00000 0.00000 0.01326 0.01353 1.75084 A18 1.64457 0.00000 0.00000 -0.02789 -0.02836 1.61621 A19 1.92294 0.00000 0.00000 -0.00596 -0.00484 1.91809 A20 1.88525 0.00000 0.00000 0.01095 0.01205 1.89730 A21 1.96920 0.00000 0.00000 -0.00217 -0.00574 1.96345 A22 1.83804 0.00000 0.00000 -0.00434 -0.00488 1.83316 A23 1.93714 0.00000 0.00000 0.00104 0.00190 1.93904 A24 1.90581 0.00000 0.00000 0.00073 0.00197 1.90778 A25 1.96911 0.00000 0.00000 0.00285 -0.00086 1.96825 A26 1.88509 0.00000 0.00000 -0.01156 -0.01053 1.87456 A27 1.92311 0.00000 0.00000 0.00632 0.00757 1.93068 A28 1.90582 0.00000 0.00000 -0.00221 -0.00106 1.90476 A29 1.93710 0.00000 0.00000 -0.00101 -0.00001 1.93709 A30 1.83815 0.00000 0.00000 0.00534 0.00480 1.84295 A31 1.92856 0.00000 0.00000 0.00311 0.00306 1.93161 A32 1.91847 -0.00004 0.00000 -0.00057 -0.00047 1.91801 A33 1.91830 0.00003 0.00000 -0.00006 0.00008 1.91838 A34 1.91249 0.00002 0.00000 0.01363 0.01369 1.92618 A35 1.91356 -0.00003 0.00000 -0.01365 -0.01361 1.89996 A36 1.87160 0.00001 0.00000 -0.00263 -0.00301 1.86859 A37 1.86820 -0.00001 0.00000 -0.01468 -0.01572 1.85248 A38 1.54470 0.00000 0.00000 -0.02299 -0.02261 1.52209 A39 1.78611 0.00000 0.00000 0.01006 0.01071 1.79682 A40 2.21837 -0.00001 0.00000 0.00294 0.00242 2.22079 A41 1.90103 0.00003 0.00000 0.00511 0.00494 1.90597 A42 2.03609 -0.00002 0.00000 0.00828 0.00847 2.04456 A43 1.86894 0.00000 0.00000 0.01523 0.01400 1.88295 A44 1.54601 -0.00002 0.00000 0.02401 0.02437 1.57038 A45 1.78541 0.00003 0.00000 -0.01777 -0.01681 1.76860 A46 2.21726 0.00002 0.00000 -0.00127 -0.00172 2.21554 A47 1.90132 -0.00002 0.00000 -0.00828 -0.00836 1.89296 A48 2.03608 0.00000 0.00000 -0.00363 -0.00351 2.03256 A49 1.84711 0.00005 0.00000 0.00154 0.00076 1.84786 A50 1.84776 -0.00006 0.00000 -0.01478 -0.01597 1.83178 D1 -0.00043 0.00000 0.00000 0.02616 0.02613 0.02570 D2 -2.89444 0.00000 0.00000 0.02326 0.02312 -2.87132 D3 2.89430 0.00000 0.00000 0.02215 0.02227 2.91657 D4 0.00029 0.00000 0.00000 0.01926 0.01925 0.01955 D5 2.98783 0.00000 0.00000 -0.01278 -0.01249 2.97534 D6 -0.58233 -0.00001 0.00000 0.02241 0.02311 -0.55922 D7 1.15169 0.00000 0.00000 -0.01732 -0.01768 1.13401 D8 0.09392 0.00000 0.00000 -0.00929 -0.00914 0.08478 D9 2.80695 -0.00001 0.00000 0.02590 0.02646 2.83340 D10 -1.74222 0.00000 0.00000 -0.01382 -0.01433 -1.75655 D11 -2.98817 0.00000 0.00000 -0.01370 -0.01394 -3.00211 D12 0.58368 0.00000 0.00000 0.02015 0.01946 0.60314 D13 -1.15201 0.00000 0.00000 -0.01897 -0.01864 -1.17065 D14 -0.09501 0.00000 0.00000 -0.01138 -0.01150 -0.10651 D15 -2.80634 0.00000 0.00000 0.02246 0.02190 -2.78444 D16 1.74115 0.00001 0.00000 -0.01665 -0.01620 1.72495 D17 -0.55357 0.00000 0.00000 -0.12001 -0.11994 -0.67351 D18 1.55460 0.00000 0.00000 -0.12889 -0.12892 1.42568 D19 -2.72932 0.00000 0.00000 -0.12562 -0.12512 -2.85444 D20 3.00599 0.00000 0.00000 -0.08734 -0.08758 2.91841 D21 -1.16902 0.00000 0.00000 -0.09623 -0.09656 -1.26558 D22 0.83025 0.00000 0.00000 -0.09295 -0.09276 0.73748 D23 1.21217 0.00000 0.00000 -0.08951 -0.09002 1.12214 D24 -2.96285 0.00000 0.00000 -0.09839 -0.09901 -3.06185 D25 -0.96358 0.00000 0.00000 -0.09512 -0.09521 -1.05879 D26 0.99663 -0.00001 0.00000 -0.05475 -0.05494 0.94169 D27 -3.04351 0.00001 0.00000 -0.04391 -0.04385 -3.08737 D28 -1.00153 0.00000 0.00000 -0.04355 -0.04345 -1.04498 D29 3.11057 -0.00001 0.00000 -0.05152 -0.05155 3.05902 D30 -0.92957 0.00001 0.00000 -0.04068 -0.04047 -0.97004 D31 1.11241 0.00001 0.00000 -0.04032 -0.04006 1.07235 D32 -1.12628 -0.00001 0.00000 -0.04436 -0.04388 -1.17016 D33 1.11676 0.00001 0.00000 -0.03352 -0.03279 1.08397 D34 -3.12444 0.00001 0.00000 -0.03316 -0.03238 3.12636 D35 2.72701 0.00001 0.00000 -0.12692 -0.12739 2.59963 D36 -1.55704 0.00001 0.00000 -0.12915 -0.12910 -1.68615 D37 0.55128 0.00001 0.00000 -0.12211 -0.12201 0.42927 D38 -0.83085 0.00000 0.00000 -0.09294 -0.09312 -0.92397 D39 1.16828 0.00000 0.00000 -0.09518 -0.09483 1.07344 D40 -3.00659 0.00000 0.00000 -0.08814 -0.08774 -3.09433 D41 0.96264 0.00000 0.00000 -0.09275 -0.09264 0.87000 D42 2.96177 0.00000 0.00000 -0.09498 -0.09436 2.86741 D43 -1.21310 0.00000 0.00000 -0.08795 -0.08726 -1.30036 D44 -0.99611 -0.00001 0.00000 -0.05558 -0.05536 -1.05147 D45 3.04350 0.00001 0.00000 -0.04710 -0.04707 2.99644 D46 1.00175 0.00002 0.00000 -0.05109 -0.05128 0.95047 D47 -3.11018 -0.00001 0.00000 -0.05204 -0.05198 3.12103 D48 0.92943 0.00000 0.00000 -0.04355 -0.04368 0.88575 D49 -1.11232 0.00002 0.00000 -0.04754 -0.04790 -1.16021 D50 1.12688 -0.00001 0.00000 -0.04592 -0.04637 1.08051 D51 -1.11670 0.00000 0.00000 -0.03743 -0.03807 -1.15477 D52 3.12474 0.00002 0.00000 -0.04142 -0.04229 3.08245 D53 0.00130 0.00000 0.00000 0.15767 0.15752 0.15882 D54 -2.09501 0.00000 0.00000 0.17196 0.17206 -1.92294 D55 2.16938 0.00000 0.00000 0.16736 0.16687 2.33625 D56 -2.16666 0.00000 0.00000 0.16636 0.16672 -1.99994 D57 2.02022 0.00000 0.00000 0.18065 0.18126 2.20148 D58 0.00142 0.00000 0.00000 0.17605 0.17606 0.17749 D59 2.09785 0.00000 0.00000 0.17061 0.17038 2.26823 D60 0.00154 0.00000 0.00000 0.18489 0.18492 0.18647 D61 -2.01726 0.00000 0.00000 0.18030 0.17973 -1.83752 D62 1.77967 0.00004 0.00000 -0.04182 -0.04196 1.73771 D63 -2.38095 0.00003 0.00000 -0.02954 -0.02950 -2.41044 D64 -0.30514 0.00002 0.00000 -0.03987 -0.04002 -0.34517 D65 -1.78005 0.00001 0.00000 0.06568 0.06575 -1.71430 D66 2.37998 0.00001 0.00000 0.07067 0.07061 2.45059 D67 0.30487 -0.00001 0.00000 0.06341 0.06346 0.36833 D68 -0.00026 0.00001 0.00000 0.06578 0.06577 0.06551 D69 -1.77182 0.00002 0.00000 0.02159 0.02200 -1.74982 D70 1.91851 0.00004 0.00000 0.04888 0.04924 1.96775 D71 1.76945 0.00000 0.00000 0.02417 0.02382 1.79327 D72 -0.00211 0.00001 0.00000 -0.02002 -0.01995 -0.02206 D73 -2.59497 0.00003 0.00000 0.00726 0.00729 -2.58768 D74 -1.91934 0.00000 0.00000 0.05891 0.05879 -1.86055 D75 2.59228 0.00001 0.00000 0.01472 0.01502 2.60730 D76 -0.00057 0.00003 0.00000 0.04200 0.04226 0.04169 D77 -2.16275 0.00000 0.00000 -0.05289 -0.05189 -2.21464 D78 -0.18908 0.00000 0.00000 -0.06276 -0.06266 -0.25174 D79 2.46964 0.00000 0.00000 -0.03388 -0.03369 2.43595 D80 2.16411 0.00000 0.00000 0.00629 0.00573 2.16984 D81 0.18981 -0.00001 0.00000 0.00062 0.00088 0.19069 D82 -2.46715 -0.00001 0.00000 0.02366 0.02403 -2.44312 Item Value Threshold Converged? Maximum Force 0.000224 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.307685 0.001800 NO RMS Displacement 0.061000 0.001200 NO Predicted change in Energy=-2.245531D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.825092 0.709735 1.533987 2 6 0 0.766867 -0.699676 1.526129 3 6 0 1.071128 -1.359454 0.348390 4 6 0 1.151383 1.370528 0.364180 5 1 0 0.395242 1.261924 2.364874 6 1 0 0.277136 -1.225509 2.340670 7 1 0 0.905525 -2.433053 0.285020 8 1 0 1.044740 2.452917 0.324875 9 6 0 2.091552 0.761444 -0.653921 10 1 0 1.817524 1.096582 -1.663244 11 1 0 3.099951 1.161011 -0.485232 12 6 0 2.133184 -0.792292 -0.571474 13 1 0 3.109310 -1.105810 -0.178699 14 1 0 2.059190 -1.240707 -1.569530 15 6 0 -2.586124 -0.040818 0.162882 16 6 0 -0.733088 0.722993 -0.831785 17 6 0 -0.701993 -0.659881 -0.879638 18 1 0 -3.443333 -0.012435 -0.534125 19 1 0 -0.415872 1.411303 -1.602060 20 1 0 -0.371586 -1.274334 -1.705905 21 1 0 -2.932360 -0.080319 1.199039 22 8 0 -1.771402 -1.153432 -0.124393 23 8 0 -1.777283 1.128313 -0.010710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410635 0.000000 3 C 2.397440 1.383818 0.000000 4 C 1.382592 2.404937 2.731207 0.000000 5 H 1.086305 2.165519 3.375597 2.141570 0.000000 6 H 2.167063 1.086192 2.148847 3.377903 2.490353 7 H 3.382825 2.136394 1.088143 3.812341 4.270719 8 H 2.132810 3.385124 3.812535 1.088340 2.449879 9 C 2.528544 2.939775 2.558144 1.513747 3.498725 10 H 3.369994 3.808218 3.261272 2.151567 4.275040 11 H 3.075041 3.598751 3.341226 2.135958 3.930489 12 C 2.898302 2.505062 1.515185 2.552875 3.982761 13 H 3.383364 2.925478 2.120458 3.203194 4.409320 14 H 3.867692 3.397929 2.160738 3.373707 4.950901 15 C 3.752286 3.679006 3.892134 4.000172 3.928670 16 C 2.832839 3.135859 2.997432 2.323976 3.432521 17 C 3.167558 2.819016 2.267470 3.017391 3.927356 18 H 4.797715 4.737377 4.793085 4.881696 4.976228 19 H 3.444848 3.954829 3.700341 2.514766 4.051763 20 H 3.983148 3.474529 2.511732 3.687815 4.857146 21 H 3.854195 3.764953 4.288089 4.413491 3.772760 22 O 3.600472 3.061524 2.888935 3.892525 4.089589 23 O 3.055102 3.489429 3.798866 2.962481 3.221974 6 7 8 9 10 6 H 0.000000 7 H 2.465508 0.000000 8 H 4.264207 4.888116 0.000000 9 C 4.025874 3.534556 2.216966 0.000000 10 H 4.878138 4.133497 2.527738 1.098245 0.000000 11 H 4.652900 4.280898 2.559138 1.097715 1.742550 12 C 3.480398 2.220997 3.538295 1.556479 2.204415 13 H 3.792460 2.614054 4.144946 2.179061 2.953492 14 H 4.297163 2.488371 4.273258 2.201816 2.351617 15 C 3.787415 4.234303 4.407735 4.815749 4.901075 16 C 3.857678 3.727322 2.737000 2.830495 2.708601 17 C 3.413065 2.661707 3.767153 3.142453 3.169727 18 H 4.855707 5.044102 5.192171 5.590008 5.493765 19 H 4.793553 4.481767 2.632760 2.758343 2.256292 20 H 4.098535 2.633899 4.474645 3.364239 3.227269 21 H 3.593834 4.593490 4.795704 5.420490 5.669141 22 O 3.205969 2.995161 4.597635 4.343911 4.506775 23 O 3.910256 4.468584 3.135443 3.939060 3.956579 11 12 13 14 15 11 H 0.000000 12 C 2.181162 0.000000 13 H 2.287472 1.097902 0.000000 14 H 2.833219 1.096662 1.747959 0.000000 15 C 5.847725 4.834858 5.804210 5.100973 0.000000 16 C 3.873518 3.252593 4.305237 3.492449 2.237523 17 C 4.233909 2.854948 3.900795 2.904728 2.240543 18 H 6.647851 5.630907 6.652739 5.732232 1.105184 19 H 3.697426 3.523581 4.559466 3.627692 3.151772 20 H 4.412766 2.791625 3.804917 2.434831 3.149302 21 H 6.384860 5.413073 6.281049 5.824693 1.093189 22 O 5.405268 3.946656 4.881247 4.095055 1.408619 23 O 4.900372 4.392599 5.375716 4.770817 1.432210 16 17 18 19 20 16 C 0.000000 17 C 1.384051 0.000000 18 H 2.823984 2.837871 0.000000 19 H 1.080611 2.212140 3.511842 0.000000 20 H 2.209996 1.081405 3.521518 2.688008 0.000000 21 H 3.099412 3.103438 1.808192 4.050161 4.052399 22 O 2.258201 1.399151 2.065214 3.255584 2.115487 23 O 1.388809 2.260292 2.085903 2.113272 3.259199 21 22 23 21 H 0.000000 22 O 2.061763 0.000000 23 O 2.063610 2.284583 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 0.854709 0.753519 1.442267 2 6 0 0.783098 -0.654658 1.484690 3 6 0 1.050470 -1.357598 0.323079 4 6 0 1.156679 1.370349 0.242311 5 1 0 0.451778 1.338309 2.264292 6 1 0 0.309786 -1.147145 2.329229 7 1 0 0.873226 -2.430984 0.301170 8 1 0 1.059196 2.451785 0.168315 9 6 0 2.064338 0.717033 -0.777868 10 1 0 1.767337 1.020089 -1.790829 11 1 0 3.080478 1.111793 -0.649017 12 6 0 2.093540 -0.833298 -0.642789 13 1 0 3.076560 -1.143135 -0.264552 14 1 0 1.989449 -1.314956 -1.622503 15 6 0 -2.597853 -0.008664 0.185864 16 6 0 -0.764205 0.701473 -0.881821 17 6 0 -0.747320 -0.682476 -0.882565 18 1 0 -3.472575 0.004548 -0.489502 19 1 0 -0.460670 1.359621 -1.683336 20 1 0 -0.444258 -1.328310 -1.695270 21 1 0 -2.917412 -0.008989 1.231304 22 8 0 -1.801327 -1.138791 -0.083522 23 8 0 -1.782877 1.145453 -0.048766 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9607351 0.9998359 0.9278757 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.6034403969 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.03D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "H:\Comp Labs Y3\Exercises\endo3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999886 0.014287 -0.000477 0.004818 Ang= 1.73 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=329173426. 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) = -500.508030815 A.U. after 12 cycles NFock= 12 Conv=0.44D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000026737 -0.000006799 0.000063795 2 6 -0.000159176 0.000215354 -0.000018188 3 6 0.000112449 -0.000224815 -0.000123925 4 6 -0.000044292 0.000200488 0.000016203 5 1 -0.000008843 0.000053472 0.000027775 6 1 0.000047413 0.000052659 -0.000003905 7 1 0.000027558 -0.000008291 0.000182179 8 1 -0.000087791 0.000010262 -0.000080383 9 6 0.000095449 -0.000552542 -0.000119794 10 1 0.000265846 -0.000001723 -0.000074084 11 1 0.000069586 -0.000246201 0.000405368 12 6 0.000018042 0.000375083 -0.000029193 13 1 0.000134017 0.000026907 -0.000252347 14 1 -0.000258611 0.000197858 -0.000113689 15 6 -0.000166372 0.007034500 0.000782576 16 6 0.001849041 0.001002862 -0.000352242 17 6 -0.001526831 -0.000183869 0.000684669 18 1 -0.000033638 0.001068566 0.000205903 19 1 0.000153641 0.000260173 0.000150910 20 1 -0.000154779 0.000200470 -0.000061498 21 1 0.000018577 -0.000746307 0.000063591 22 8 0.003462490 -0.004386327 -0.000428665 23 8 -0.003787040 -0.004341777 -0.000925058 ------------------------------------------------------------------- Cartesian Forces: Max 0.007034500 RMS 0.001352021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004564057 RMS 0.000558473 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 10 11 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03888 0.00067 0.00095 0.00355 0.00529 Eigenvalues --- 0.01338 0.01435 0.01497 0.01597 0.02278 Eigenvalues --- 0.02418 0.02516 0.02786 0.03169 0.03517 Eigenvalues --- 0.03598 0.03983 0.04262 0.04639 0.05115 Eigenvalues --- 0.05131 0.05411 0.07010 0.07104 0.07368 Eigenvalues --- 0.07383 0.07835 0.08406 0.09096 0.09514 Eigenvalues --- 0.09668 0.10037 0.10479 0.10910 0.11673 Eigenvalues --- 0.11712 0.12574 0.14463 0.18440 0.18890 Eigenvalues --- 0.23173 0.25284 0.25647 0.25664 0.28442 Eigenvalues --- 0.29046 0.29731 0.30239 0.31288 0.31681 Eigenvalues --- 0.31780 0.32559 0.33706 0.35078 0.35082 Eigenvalues --- 0.35790 0.35866 0.37186 0.38571 0.38891 Eigenvalues --- 0.41348 0.41397 0.43658 Eigenvectors required to have negative eigenvalues: R11 R8 D75 D73 D82 1 -0.56230 -0.56182 -0.17432 0.17328 0.15404 D79 R21 D6 D12 D17 1 -0.15174 0.12378 -0.11931 0.11660 -0.11245 RFO step: Lambda0=2.532610094D-07 Lambda=-5.60843398D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03409311 RMS(Int)= 0.00075971 Iteration 2 RMS(Cart)= 0.00097511 RMS(Int)= 0.00020734 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00020734 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66571 -0.00005 0.00000 -0.00012 -0.00004 2.66568 R2 2.61272 0.00002 0.00000 0.00049 0.00053 2.61325 R3 2.05282 0.00005 0.00000 0.00008 0.00008 2.05290 R4 2.61504 0.00013 0.00000 -0.00069 -0.00065 2.61439 R5 2.05261 -0.00005 0.00000 0.00012 0.00012 2.05273 R6 2.05629 -0.00001 0.00000 0.00007 0.00007 2.05636 R7 2.86328 0.00022 0.00000 -0.00090 -0.00091 2.86237 R8 4.28490 -0.00004 0.00000 0.03365 0.03367 4.31857 R9 2.05666 0.00002 0.00000 -0.00005 -0.00005 2.05662 R10 2.86057 0.00027 0.00000 0.00113 0.00111 2.86168 R11 4.39168 0.00009 0.00000 -0.02767 -0.02771 4.36396 R12 2.07538 0.00000 0.00000 -0.00077 -0.00077 2.07461 R13 2.07438 0.00004 0.00000 0.00014 0.00014 2.07453 R14 2.94132 -0.00049 0.00000 0.00003 -0.00001 2.94130 R15 2.07473 0.00002 0.00000 -0.00005 -0.00005 2.07469 R16 2.07239 0.00004 0.00000 0.00090 0.00090 2.07329 R17 2.08850 -0.00008 0.00000 -0.00064 -0.00064 2.08786 R18 2.06583 0.00008 0.00000 0.00090 0.00090 2.06673 R19 2.66190 0.00456 0.00000 0.02368 0.02383 2.68573 R20 2.70648 -0.00414 0.00000 -0.02237 -0.02236 2.68413 R21 2.61548 0.00042 0.00000 0.00038 0.00025 2.61573 R22 2.04206 0.00010 0.00000 0.00025 0.00025 2.04231 R23 2.62447 0.00061 0.00000 0.00603 0.00595 2.63042 R24 2.04356 -0.00011 0.00000 -0.00053 -0.00053 2.04303 R25 2.64401 -0.00046 0.00000 -0.00877 -0.00875 2.63526 A1 2.07436 0.00003 0.00000 -0.00313 -0.00335 2.07101 A2 2.08956 0.00002 0.00000 0.00082 0.00095 2.09050 A3 2.09162 -0.00004 0.00000 0.00272 0.00282 2.09445 A4 2.06239 0.00002 0.00000 0.00461 0.00438 2.06677 A5 2.09223 -0.00003 0.00000 -0.00135 -0.00122 2.09100 A6 2.10197 0.00002 0.00000 -0.00340 -0.00329 2.09868 A7 2.07889 0.00002 0.00000 -0.00190 -0.00188 2.07701 A8 2.08557 -0.00008 0.00000 0.01132 0.01089 2.09646 A9 1.71317 -0.00007 0.00000 -0.00794 -0.00777 1.70541 A10 2.02710 0.00006 0.00000 -0.00126 -0.00105 2.02606 A11 1.72526 -0.00004 0.00000 0.00615 0.00619 1.73145 A12 1.67483 0.00011 0.00000 -0.01615 -0.01626 1.65857 A13 2.07460 -0.00003 0.00000 0.00161 0.00161 2.07621 A14 2.12155 -0.00010 0.00000 -0.00869 -0.00911 2.11244 A15 1.68191 -0.00006 0.00000 0.00885 0.00900 1.69091 A16 2.02276 0.00013 0.00000 0.00001 0.00023 2.02300 A17 1.75084 0.00001 0.00000 -0.00739 -0.00729 1.74354 A18 1.61621 0.00007 0.00000 0.01647 0.01628 1.63249 A19 1.91809 0.00004 0.00000 0.00211 0.00245 1.92054 A20 1.89730 0.00000 0.00000 -0.00783 -0.00748 1.88983 A21 1.96345 0.00009 0.00000 0.00591 0.00479 1.96824 A22 1.83316 0.00008 0.00000 0.00337 0.00320 1.83636 A23 1.93904 -0.00009 0.00000 -0.00163 -0.00136 1.93768 A24 1.90778 -0.00012 0.00000 -0.00235 -0.00196 1.90582 A25 1.96825 0.00008 0.00000 0.00225 0.00111 1.96936 A26 1.87456 0.00005 0.00000 0.00569 0.00600 1.88056 A27 1.93068 0.00006 0.00000 -0.00437 -0.00398 1.92670 A28 1.90476 -0.00012 0.00000 -0.00049 -0.00013 1.90463 A29 1.93709 -0.00010 0.00000 -0.00088 -0.00058 1.93651 A30 1.84295 0.00004 0.00000 -0.00222 -0.00238 1.84057 A31 1.93161 -0.00005 0.00000 -0.00229 -0.00233 1.92928 A32 1.91801 0.00090 0.00000 0.00086 0.00090 1.91891 A33 1.91838 -0.00093 0.00000 -0.00110 -0.00101 1.91738 A34 1.92618 -0.00054 0.00000 -0.01302 -0.01296 1.91322 A35 1.89996 0.00070 0.00000 0.01331 0.01335 1.91331 A36 1.86859 -0.00009 0.00000 0.00252 0.00226 1.87085 A37 1.85248 0.00000 0.00000 0.01059 0.01032 1.86280 A38 1.52209 -0.00006 0.00000 0.01192 0.01198 1.53407 A39 1.79682 0.00044 0.00000 -0.00220 -0.00204 1.79478 A40 2.22079 0.00025 0.00000 0.00131 0.00110 2.22189 A41 1.90597 -0.00054 0.00000 -0.00543 -0.00555 1.90042 A42 2.04456 0.00015 0.00000 -0.00663 -0.00654 2.03802 A43 1.88295 -0.00007 0.00000 -0.00859 -0.00897 1.87398 A44 1.57038 0.00008 0.00000 -0.01380 -0.01372 1.55665 A45 1.76860 -0.00025 0.00000 0.00711 0.00749 1.77609 A46 2.21554 -0.00026 0.00000 -0.00090 -0.00104 2.21450 A47 1.89296 0.00044 0.00000 0.00820 0.00811 1.90107 A48 2.03256 -0.00007 0.00000 0.00215 0.00216 2.03473 A49 1.84786 -0.00107 0.00000 -0.00185 -0.00226 1.84561 A50 1.83178 0.00137 0.00000 0.01557 0.01502 1.84680 D1 0.02570 -0.00005 0.00000 -0.01393 -0.01392 0.01178 D2 -2.87132 -0.00009 0.00000 -0.01280 -0.01284 -2.88416 D3 2.91657 0.00000 0.00000 -0.01170 -0.01165 2.90492 D4 0.01955 -0.00004 0.00000 -0.01056 -0.01057 0.00898 D5 2.97534 0.00002 0.00000 0.00715 0.00724 2.98258 D6 -0.55922 0.00003 0.00000 -0.01349 -0.01325 -0.57247 D7 1.13401 0.00006 0.00000 0.01005 0.00992 1.14393 D8 0.08478 -0.00003 0.00000 0.00519 0.00524 0.09002 D9 2.83340 -0.00002 0.00000 -0.01544 -0.01526 2.81815 D10 -1.75655 0.00000 0.00000 0.00809 0.00792 -1.74863 D11 -3.00211 -0.00002 0.00000 0.00828 0.00818 -2.99393 D12 0.60314 -0.00004 0.00000 -0.01076 -0.01098 0.59216 D13 -1.17065 -0.00010 0.00000 0.01012 0.01019 -1.16047 D14 -0.10651 0.00001 0.00000 0.00745 0.00740 -0.09911 D15 -2.78444 -0.00001 0.00000 -0.01160 -0.01176 -2.79620 D16 1.72495 -0.00007 0.00000 0.00928 0.00941 1.73436 D17 -0.67351 0.00012 0.00000 0.06681 0.06679 -0.60672 D18 1.42568 0.00004 0.00000 0.07138 0.07136 1.49704 D19 -2.85444 0.00015 0.00000 0.06966 0.06980 -2.78464 D20 2.91841 0.00011 0.00000 0.04861 0.04851 2.96692 D21 -1.26558 0.00003 0.00000 0.05318 0.05307 -1.21251 D22 0.73748 0.00014 0.00000 0.05146 0.05151 0.78900 D23 1.12214 0.00008 0.00000 0.05042 0.05024 1.17238 D24 -3.06185 0.00001 0.00000 0.05499 0.05480 -3.00705 D25 -1.05879 0.00011 0.00000 0.05327 0.05325 -1.00554 D26 0.94169 0.00015 0.00000 0.02850 0.02842 0.97011 D27 -3.08737 -0.00012 0.00000 0.01954 0.01956 -3.06781 D28 -1.04498 -0.00020 0.00000 0.01936 0.01939 -1.02558 D29 3.05902 0.00015 0.00000 0.02599 0.02596 3.08498 D30 -0.97004 -0.00012 0.00000 0.01703 0.01710 -0.95294 D31 1.07235 -0.00020 0.00000 0.01685 0.01693 1.08929 D32 -1.17016 0.00023 0.00000 0.02220 0.02234 -1.14782 D33 1.08397 -0.00004 0.00000 0.01323 0.01347 1.09744 D34 3.12636 -0.00012 0.00000 0.01305 0.01331 3.13967 D35 2.59963 0.00005 0.00000 0.07157 0.07141 2.67104 D36 -1.68615 0.00017 0.00000 0.07239 0.07240 -1.61375 D37 0.42927 0.00007 0.00000 0.06785 0.06786 0.49713 D38 -0.92397 0.00002 0.00000 0.05193 0.05188 -0.87209 D39 1.07344 0.00014 0.00000 0.05275 0.05287 1.12631 D40 -3.09433 0.00005 0.00000 0.04820 0.04833 -3.04600 D41 0.87000 0.00009 0.00000 0.05200 0.05203 0.92203 D42 2.86741 0.00021 0.00000 0.05282 0.05302 2.92043 D43 -1.30036 0.00011 0.00000 0.04828 0.04848 -1.25189 D44 -1.05147 0.00011 0.00000 0.02859 0.02866 -1.02281 D45 2.99644 -0.00013 0.00000 0.02154 0.02156 3.01799 D46 0.95047 -0.00030 0.00000 0.02572 0.02561 0.97607 D47 3.12103 0.00016 0.00000 0.02621 0.02624 -3.13591 D48 0.88575 -0.00008 0.00000 0.01916 0.01914 0.90490 D49 -1.16021 -0.00025 0.00000 0.02334 0.02319 -1.13702 D50 1.08051 0.00001 0.00000 0.02352 0.02340 1.10391 D51 -1.15477 -0.00023 0.00000 0.01647 0.01630 -1.13847 D52 3.08245 -0.00040 0.00000 0.02065 0.02035 3.10280 D53 0.15882 -0.00012 0.00000 -0.08732 -0.08737 0.07145 D54 -1.92294 -0.00014 0.00000 -0.09556 -0.09554 -2.01848 D55 2.33625 -0.00006 0.00000 -0.09208 -0.09224 2.24401 D56 -1.99994 -0.00017 0.00000 -0.09323 -0.09311 -2.09305 D57 2.20148 -0.00020 0.00000 -0.10147 -0.10128 2.10020 D58 0.17749 -0.00011 0.00000 -0.09798 -0.09798 0.07951 D59 2.26823 -0.00014 0.00000 -0.09499 -0.09505 2.17318 D60 0.18647 -0.00017 0.00000 -0.10323 -0.10322 0.08324 D61 -1.83752 -0.00008 0.00000 -0.09975 -0.09993 -1.93745 D62 1.73771 -0.00048 0.00000 0.03505 0.03495 1.77266 D63 -2.41044 -0.00031 0.00000 0.02411 0.02415 -2.38630 D64 -0.34517 0.00019 0.00000 0.03441 0.03433 -0.31083 D65 -1.71430 -0.00075 0.00000 -0.05000 -0.04998 -1.76428 D66 2.45059 -0.00055 0.00000 -0.05491 -0.05498 2.39561 D67 0.36833 -0.00024 0.00000 -0.04810 -0.04813 0.32020 D68 0.06551 -0.00016 0.00000 -0.03454 -0.03453 0.03098 D69 -1.74982 -0.00007 0.00000 -0.00803 -0.00792 -1.75773 D70 1.96775 -0.00028 0.00000 -0.02662 -0.02644 1.94131 D71 1.79327 -0.00013 0.00000 -0.00961 -0.00966 1.78361 D72 -0.02206 -0.00003 0.00000 0.01690 0.01695 -0.00511 D73 -2.58768 -0.00025 0.00000 -0.00169 -0.00157 -2.58925 D74 -1.86055 -0.00042 0.00000 -0.03471 -0.03467 -1.89522 D75 2.60730 -0.00033 0.00000 -0.00820 -0.00805 2.59925 D76 0.04169 -0.00054 0.00000 -0.02679 -0.02658 0.01511 D77 -2.21464 0.00011 0.00000 0.03491 0.03529 -2.17935 D78 -0.25174 0.00011 0.00000 0.04369 0.04380 -0.20794 D79 2.43595 -0.00010 0.00000 0.02405 0.02428 2.46023 D80 2.16984 -0.00017 0.00000 -0.01034 -0.01042 2.15942 D81 0.19069 -0.00014 0.00000 -0.00695 -0.00680 0.18389 D82 -2.44312 -0.00023 0.00000 -0.02190 -0.02169 -2.46481 Item Value Threshold Converged? Maximum Force 0.004564 0.000450 NO RMS Force 0.000558 0.000300 NO Maximum Displacement 0.176511 0.001800 NO RMS Displacement 0.034058 0.001200 NO Predicted change in Energy=-3.306041D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.801381 0.709157 1.529971 2 6 0 0.774355 -0.701195 1.526811 3 6 0 1.088997 -1.363100 0.353405 4 6 0 1.126665 1.368916 0.358971 5 1 0 0.352291 1.255524 2.354561 6 1 0 0.297381 -1.233921 2.344525 7 1 0 0.937812 -2.439292 0.297855 8 1 0 1.004591 2.449321 0.311511 9 6 0 2.105778 0.769634 -0.628656 10 1 0 1.891074 1.136433 -1.640884 11 1 0 3.108746 1.147935 -0.391826 12 6 0 2.123529 -0.786273 -0.590699 13 1 0 3.111262 -1.126644 -0.253259 14 1 0 1.998135 -1.204754 -1.597111 15 6 0 -2.581833 -0.017037 0.171797 16 6 0 -0.723058 0.706758 -0.854694 17 6 0 -0.710117 -0.677175 -0.877547 18 1 0 -3.462648 -0.003616 -0.495039 19 1 0 -0.399916 1.377821 -1.637806 20 1 0 -0.376906 -1.309634 -1.688597 21 1 0 -2.894165 -0.042119 1.219614 22 8 0 -1.775346 -1.152082 -0.113062 23 8 0 -1.783226 1.134370 -0.060507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410615 0.000000 3 C 2.400267 1.383473 0.000000 4 C 1.382871 2.402776 2.732281 0.000000 5 H 1.086345 2.166116 3.377062 2.143570 0.000000 6 H 2.166348 1.086258 2.146601 3.377113 2.490071 7 H 3.383705 2.134955 1.088178 3.813378 4.269021 8 H 2.134036 3.384629 3.813585 1.088315 2.454526 9 C 2.522852 2.929516 2.558680 1.514334 3.494337 10 H 3.379988 3.828607 3.296693 2.153553 4.283179 11 H 3.034760 3.542574 3.307575 2.131003 3.892591 12 C 2.912324 2.512241 1.514701 2.557430 3.997596 13 H 3.447553 2.968297 2.124502 3.246732 4.481893 14 H 3.856672 3.392653 2.157804 3.348058 4.937356 15 C 3.717275 3.683494 3.914058 3.963440 3.872074 16 C 2.830292 3.145814 3.004557 2.309310 3.428825 17 C 3.162703 2.825804 2.285289 3.014836 3.912871 18 H 4.773956 4.746229 4.825507 4.865693 4.925385 19 H 3.453264 3.964343 3.700599 2.513492 4.064451 20 H 3.977821 3.469070 2.514260 3.691597 4.843438 21 H 3.783886 3.739891 4.284960 4.347275 3.675794 22 O 3.578169 3.064875 2.909739 3.872972 4.051243 23 O 3.064412 3.525634 3.828621 2.949311 3.226091 6 7 8 9 10 6 H 0.000000 7 H 2.460067 0.000000 8 H 4.266094 4.889088 0.000000 9 C 4.015512 3.538329 2.217628 0.000000 10 H 4.903256 4.177706 2.514235 1.097836 0.000000 11 H 4.589621 4.249331 2.572111 1.097791 1.744421 12 C 3.485791 2.219893 3.540490 1.556471 2.203116 13 H 3.831176 2.598202 4.188621 2.178943 2.921622 14 H 4.293006 2.497852 4.240546 2.201749 2.344042 15 C 3.806760 4.274472 4.354869 4.820090 4.962177 16 C 3.878471 3.739585 2.716861 2.838549 2.763404 17 C 3.421515 2.683709 3.758865 3.175605 3.261603 18 H 4.869763 5.091684 5.159811 5.623445 5.592407 19 H 4.813146 4.484044 2.630701 2.768894 2.303674 20 H 4.089800 2.636399 4.476462 3.407425 3.336053 21 H 3.587726 4.613039 4.715106 5.392075 5.698241 22 O 3.215996 3.031005 4.569290 4.361416 4.584122 23 O 3.965086 4.505944 3.104741 3.947173 3.999760 11 12 13 14 15 11 H 0.000000 12 C 2.179762 0.000000 13 H 2.278797 1.097877 0.000000 14 H 2.867284 1.097140 1.746737 0.000000 15 C 5.835882 4.828411 5.815774 5.051317 0.000000 16 C 3.884792 3.225197 4.292447 3.407338 2.243347 17 C 4.260360 2.850216 3.898037 2.851445 2.245045 18 H 6.672327 5.641549 6.673525 5.698898 1.104847 19 H 3.730418 3.485328 4.529645 3.524486 3.159280 20 H 4.457693 2.780551 3.776373 2.379115 3.161262 21 H 6.328342 5.385931 6.277794 5.763701 1.093664 22 O 5.405751 3.945020 4.888685 4.055161 1.421228 23 O 4.903198 4.385511 5.394937 4.704396 1.420379 16 17 18 19 20 16 C 0.000000 17 C 1.384183 0.000000 18 H 2.852952 2.859445 0.000000 19 H 1.080745 2.212969 3.548889 0.000000 20 H 2.209311 1.081127 3.556975 2.688034 0.000000 21 H 3.094717 3.093775 1.806845 4.049982 4.049800 22 O 2.261109 1.394520 2.076504 3.258383 2.112527 23 O 1.391956 2.258499 2.074678 2.112034 3.256006 21 22 23 21 H 0.000000 22 O 2.063927 0.000000 23 O 2.063255 2.287069 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 0.830893 0.731513 1.454541 2 6 0 0.797481 -0.678536 1.476379 3 6 0 1.077159 -1.361929 0.306442 4 6 0 1.127188 1.369564 0.263980 5 1 0 0.406823 1.294094 2.281472 6 1 0 0.340522 -1.194858 2.315758 7 1 0 0.919707 -2.438153 0.273532 8 1 0 1.008706 2.449591 0.201265 9 6 0 2.076414 0.748674 -0.739352 10 1 0 1.835930 1.099190 -1.751553 11 1 0 3.087130 1.126005 -0.536323 12 6 0 2.088228 -0.806426 -0.675125 13 1 0 3.083232 -1.145860 -0.358761 14 1 0 1.933664 -1.241409 -1.670422 15 6 0 -2.591190 -0.001048 0.201211 16 6 0 -0.757772 0.695922 -0.887558 17 6 0 -0.751649 -0.688247 -0.886939 18 1 0 -3.489730 0.005334 -0.441651 19 1 0 -0.453028 1.351910 -1.690565 20 1 0 -0.443431 -1.336102 -1.695717 21 1 0 -2.875046 -0.006690 1.257381 22 8 0 -1.797828 -1.144761 -0.085820 23 8 0 -1.794046 1.142266 -0.072416 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9565481 0.9994324 0.9275384 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.3344775669 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.02D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "H:\Comp Labs Y3\Exercises\endo3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 -0.006807 0.000428 -0.002636 Ang= -0.84 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=329173426. 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) = -500.508344055 A.U. after 12 cycles NFock= 12 Conv=0.54D-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 0.000062884 0.000058990 0.000005795 2 6 -0.000033340 -0.000013453 -0.000045423 3 6 0.000087580 0.000086441 0.000055024 4 6 -0.000070831 -0.000114483 -0.000011983 5 1 -0.000002908 0.000002109 -0.000001210 6 1 0.000009896 -0.000001289 0.000004247 7 1 0.000037304 -0.000005241 0.000007800 8 1 -0.000037006 -0.000008315 -0.000017997 9 6 -0.000030733 0.000151310 -0.000009478 10 1 0.000108930 0.000071046 -0.000003630 11 1 -0.000031839 -0.000002146 0.000091930 12 6 0.000000196 -0.000115685 0.000077866 13 1 0.000012595 -0.000093608 -0.000135565 14 1 -0.000122981 0.000017569 0.000014427 15 6 0.000186199 -0.000547073 -0.000084837 16 6 -0.000066499 -0.000215405 0.000091088 17 6 -0.000022775 0.000014296 0.000032690 18 1 -0.000041079 -0.000131476 0.000046516 19 1 0.000029800 -0.000036862 -0.000019448 20 1 0.000000671 -0.000029376 0.000015591 21 1 0.000049527 0.000068368 0.000004474 22 8 -0.000257920 0.000438325 -0.000120276 23 8 0.000132326 0.000405958 0.000002397 ------------------------------------------------------------------- Cartesian Forces: Max 0.000547073 RMS 0.000123527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000447403 RMS 0.000057139 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 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 --- -0.03890 0.00013 0.00205 0.00357 0.00525 Eigenvalues --- 0.01338 0.01434 0.01497 0.01597 0.02278 Eigenvalues --- 0.02422 0.02516 0.02784 0.03170 0.03519 Eigenvalues --- 0.03603 0.03985 0.04262 0.04644 0.05114 Eigenvalues --- 0.05135 0.05412 0.06993 0.07107 0.07369 Eigenvalues --- 0.07380 0.07837 0.08407 0.09106 0.09516 Eigenvalues --- 0.09742 0.10046 0.10480 0.10933 0.11676 Eigenvalues --- 0.11714 0.12596 0.14478 0.18506 0.18897 Eigenvalues --- 0.23355 0.25301 0.25713 0.25757 0.28471 Eigenvalues --- 0.29202 0.29736 0.30243 0.31292 0.31684 Eigenvalues --- 0.31821 0.32558 0.33709 0.35079 0.35082 Eigenvalues --- 0.35790 0.35866 0.37216 0.38571 0.38896 Eigenvalues --- 0.41370 0.41436 0.43664 Eigenvectors required to have negative eigenvalues: R8 R11 D75 D73 D82 1 0.56278 0.56127 0.17468 -0.17304 -0.15429 D79 R21 D6 D12 D17 1 0.15127 -0.12392 0.11827 -0.11779 0.11297 RFO step: Lambda0=2.121478991D-08 Lambda=-1.67314154D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06009464 RMS(Int)= 0.00218809 Iteration 2 RMS(Cart)= 0.00271485 RMS(Int)= 0.00058975 Iteration 3 RMS(Cart)= 0.00000324 RMS(Int)= 0.00058975 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00058975 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66568 0.00001 0.00000 -0.00008 0.00020 2.66587 R2 2.61325 -0.00005 0.00000 0.00002 0.00017 2.61342 R3 2.05290 0.00000 0.00000 -0.00019 -0.00019 2.05271 R4 2.61439 -0.00002 0.00000 -0.00152 -0.00140 2.61298 R5 2.05273 0.00000 0.00000 0.00011 0.00011 2.05284 R6 2.05636 0.00000 0.00000 0.00045 0.00045 2.05681 R7 2.86237 -0.00008 0.00000 -0.00169 -0.00174 2.86063 R8 4.31857 0.00002 0.00000 0.03633 0.03624 4.35481 R9 2.05662 0.00000 0.00000 -0.00024 -0.00024 2.05637 R10 2.86168 -0.00005 0.00000 -0.00068 -0.00071 2.86097 R11 4.36396 -0.00001 0.00000 -0.04123 -0.04125 4.32271 R12 2.07461 0.00000 0.00000 -0.00140 -0.00140 2.07321 R13 2.07453 -0.00001 0.00000 0.00009 0.00009 2.07461 R14 2.94130 0.00013 0.00000 0.00412 0.00402 2.94533 R15 2.07469 0.00000 0.00000 -0.00033 -0.00033 2.07436 R16 2.07329 -0.00001 0.00000 0.00138 0.00138 2.07467 R17 2.08786 0.00000 0.00000 0.00044 0.00044 2.08830 R18 2.06673 -0.00001 0.00000 -0.00036 -0.00036 2.06637 R19 2.68573 -0.00045 0.00000 -0.01297 -0.01268 2.67306 R20 2.68413 0.00026 0.00000 0.00928 0.00962 2.69375 R21 2.61573 -0.00009 0.00000 -0.00092 -0.00149 2.61424 R22 2.04231 0.00000 0.00000 0.00086 0.00086 2.04318 R23 2.63042 0.00000 0.00000 0.00381 0.00371 2.63412 R24 2.04303 0.00001 0.00000 -0.00044 -0.00044 2.04260 R25 2.63526 -0.00013 0.00000 -0.00434 -0.00450 2.63076 A1 2.07101 -0.00002 0.00000 -0.00411 -0.00481 2.06620 A2 2.09050 0.00001 0.00000 0.00046 0.00083 2.09133 A3 2.09445 0.00001 0.00000 0.00430 0.00464 2.09909 A4 2.06677 0.00001 0.00000 0.00388 0.00315 2.06992 A5 2.09100 0.00000 0.00000 -0.00031 0.00007 2.09107 A6 2.09868 0.00000 0.00000 -0.00448 -0.00414 2.09454 A7 2.07701 0.00000 0.00000 -0.00158 -0.00150 2.07551 A8 2.09646 0.00003 0.00000 0.01960 0.01841 2.11487 A9 1.70541 0.00001 0.00000 -0.01256 -0.01209 1.69332 A10 2.02606 -0.00002 0.00000 -0.00581 -0.00512 2.02094 A11 1.73145 0.00000 0.00000 0.01165 0.01184 1.74330 A12 1.65857 -0.00002 0.00000 -0.02694 -0.02742 1.63115 A13 2.07621 0.00000 0.00000 0.00051 0.00061 2.07681 A14 2.11244 0.00003 0.00000 -0.01374 -0.01503 2.09741 A15 1.69091 0.00002 0.00000 0.01510 0.01551 1.70642 A16 2.02300 -0.00003 0.00000 0.00168 0.00240 2.02540 A17 1.74354 0.00000 0.00000 -0.01317 -0.01297 1.73057 A18 1.63249 -0.00001 0.00000 0.02612 0.02569 1.65818 A19 1.92054 -0.00001 0.00000 0.00434 0.00550 1.92604 A20 1.88983 -0.00001 0.00000 -0.01019 -0.00923 1.88060 A21 1.96824 -0.00002 0.00000 0.00299 -0.00044 1.96781 A22 1.83636 -0.00001 0.00000 0.00328 0.00277 1.83913 A23 1.93768 0.00003 0.00000 -0.00105 -0.00012 1.93756 A24 1.90582 0.00003 0.00000 0.00032 0.00141 1.90723 A25 1.96936 -0.00003 0.00000 0.00073 -0.00266 1.96669 A26 1.88056 0.00000 0.00000 0.00965 0.01068 1.89124 A27 1.92670 -0.00001 0.00000 -0.00934 -0.00828 1.91841 A28 1.90463 0.00004 0.00000 0.00369 0.00477 1.90940 A29 1.93651 0.00002 0.00000 0.00081 0.00169 1.93820 A30 1.84057 -0.00002 0.00000 -0.00547 -0.00596 1.83461 A31 1.92928 -0.00001 0.00000 -0.00034 -0.00034 1.92894 A32 1.91891 -0.00011 0.00000 -0.00241 -0.00235 1.91656 A33 1.91738 0.00013 0.00000 0.00433 0.00442 1.92180 A34 1.91322 0.00003 0.00000 0.00496 0.00490 1.91812 A35 1.91331 -0.00009 0.00000 -0.00656 -0.00665 1.90666 A36 1.87085 0.00005 0.00000 0.00003 0.00003 1.87088 A37 1.86280 0.00001 0.00000 0.01045 0.00934 1.87213 A38 1.53407 0.00001 0.00000 0.02271 0.02327 1.55734 A39 1.79478 -0.00005 0.00000 -0.02492 -0.02426 1.77053 A40 2.22189 -0.00003 0.00000 -0.00980 -0.01018 2.21171 A41 1.90042 0.00005 0.00000 0.00349 0.00363 1.90405 A42 2.03802 -0.00001 0.00000 -0.00028 -0.00009 2.03793 A43 1.87398 0.00000 0.00000 -0.00857 -0.00976 1.86422 A44 1.55665 -0.00001 0.00000 -0.02217 -0.02163 1.53503 A45 1.77609 0.00001 0.00000 0.02024 0.02095 1.79705 A46 2.21450 0.00003 0.00000 0.00791 0.00757 2.22207 A47 1.90107 -0.00002 0.00000 -0.00398 -0.00387 1.89720 A48 2.03473 0.00000 0.00000 0.00397 0.00412 2.03884 A49 1.84561 0.00011 0.00000 0.00249 0.00194 1.84755 A50 1.84680 -0.00018 0.00000 -0.00825 -0.00864 1.83816 D1 0.01178 0.00000 0.00000 -0.02779 -0.02783 -0.01606 D2 -2.88416 0.00000 0.00000 -0.02304 -0.02314 -2.90730 D3 2.90492 -0.00001 0.00000 -0.02426 -0.02422 2.88070 D4 0.00898 0.00000 0.00000 -0.01951 -0.01952 -0.01054 D5 2.98258 0.00000 0.00000 0.01068 0.01086 2.99344 D6 -0.57247 -0.00002 0.00000 -0.02067 -0.02010 -0.59257 D7 1.14393 -0.00001 0.00000 0.01687 0.01652 1.16046 D8 0.09002 0.00001 0.00000 0.00771 0.00779 0.09781 D9 2.81815 -0.00001 0.00000 -0.02365 -0.02317 2.79497 D10 -1.74863 0.00000 0.00000 0.01389 0.01345 -1.73518 D11 -2.99393 0.00001 0.00000 0.01188 0.01172 -2.98221 D12 0.59216 0.00001 0.00000 -0.01727 -0.01791 0.57426 D13 -1.16047 0.00002 0.00000 0.01750 0.01788 -1.14258 D14 -0.09911 0.00001 0.00000 0.00772 0.00763 -0.09148 D15 -2.79620 0.00000 0.00000 -0.02143 -0.02200 -2.81820 D16 1.73436 0.00001 0.00000 0.01333 0.01379 1.74815 D17 -0.60672 0.00003 0.00000 0.11511 0.11512 -0.49160 D18 1.49704 0.00006 0.00000 0.12672 0.12672 1.62376 D19 -2.78464 0.00003 0.00000 0.12070 0.12119 -2.66345 D20 2.96692 0.00002 0.00000 0.08598 0.08572 3.05264 D21 -1.21251 0.00005 0.00000 0.09759 0.09732 -1.11519 D22 0.78900 0.00002 0.00000 0.09157 0.09178 0.88078 D23 1.17238 0.00003 0.00000 0.08804 0.08745 1.25984 D24 -3.00705 0.00006 0.00000 0.09964 0.09906 -2.90799 D25 -1.00554 0.00004 0.00000 0.09363 0.09352 -0.91202 D26 0.97011 0.00000 0.00000 0.05770 0.05762 1.02773 D27 -3.06781 0.00002 0.00000 0.05556 0.05554 -3.01227 D28 -1.02558 0.00002 0.00000 0.05644 0.05648 -0.96910 D29 3.08498 0.00000 0.00000 0.05562 0.05572 3.14070 D30 -0.95294 0.00002 0.00000 0.05349 0.05365 -0.89930 D31 1.08929 0.00002 0.00000 0.05436 0.05458 1.14387 D32 -1.14782 -0.00003 0.00000 0.04563 0.04624 -1.10158 D33 1.09744 -0.00001 0.00000 0.04350 0.04416 1.14160 D34 3.13967 -0.00001 0.00000 0.04437 0.04510 -3.09841 D35 2.67104 0.00005 0.00000 0.12122 0.12079 2.79183 D36 -1.61375 0.00003 0.00000 0.12180 0.12187 -1.49187 D37 0.49713 0.00004 0.00000 0.11710 0.11706 0.61419 D38 -0.87209 0.00004 0.00000 0.09065 0.09046 -0.78163 D39 1.12631 0.00002 0.00000 0.09123 0.09154 1.21785 D40 -3.04600 0.00003 0.00000 0.08653 0.08673 -2.95927 D41 0.92203 0.00003 0.00000 0.08950 0.08955 1.01158 D42 2.92043 0.00000 0.00000 0.09008 0.09063 3.01105 D43 -1.25189 0.00002 0.00000 0.08538 0.08582 -1.16607 D44 -1.02281 0.00000 0.00000 0.05721 0.05726 -0.96555 D45 3.01799 0.00002 0.00000 0.05755 0.05753 3.07552 D46 0.97607 0.00004 0.00000 0.05432 0.05428 1.03036 D47 -3.13591 0.00000 0.00000 0.05575 0.05565 -3.08026 D48 0.90490 0.00002 0.00000 0.05609 0.05591 0.96081 D49 -1.13702 0.00004 0.00000 0.05286 0.05267 -1.08436 D50 1.10391 0.00003 0.00000 0.05017 0.04955 1.15346 D51 -1.13847 0.00005 0.00000 0.05051 0.04982 -1.08865 D52 3.10280 0.00007 0.00000 0.04728 0.04657 -3.13382 D53 0.07145 -0.00004 0.00000 -0.15228 -0.15214 -0.08069 D54 -2.01848 -0.00005 0.00000 -0.16742 -0.16719 -2.18567 D55 2.24401 -0.00006 0.00000 -0.16344 -0.16375 2.08026 D56 -2.09305 -0.00003 0.00000 -0.15942 -0.15898 -2.25203 D57 2.10020 -0.00004 0.00000 -0.17457 -0.17403 1.92617 D58 0.07951 -0.00006 0.00000 -0.17058 -0.17059 -0.09108 D59 2.17318 -0.00004 0.00000 -0.16299 -0.16311 2.01007 D60 0.08324 -0.00006 0.00000 -0.17814 -0.17816 -0.09491 D61 -1.93745 -0.00007 0.00000 -0.17416 -0.17472 -2.11217 D62 1.77266 0.00013 0.00000 -0.02281 -0.02287 1.74979 D63 -2.38630 0.00007 0.00000 -0.02158 -0.02165 -2.40794 D64 -0.31083 0.00000 0.00000 -0.02669 -0.02689 -0.33773 D65 -1.76428 0.00000 0.00000 0.00875 0.00877 -1.75551 D66 2.39561 -0.00001 0.00000 0.01063 0.01066 2.40627 D67 0.32020 -0.00003 0.00000 0.00830 0.00844 0.32864 D68 0.03098 -0.00001 0.00000 -0.06727 -0.06726 -0.03628 D69 -1.75773 -0.00001 0.00000 -0.03419 -0.03371 -1.79145 D70 1.94131 0.00000 0.00000 -0.04986 -0.04957 1.89175 D71 1.78361 0.00000 0.00000 -0.03267 -0.03315 1.75045 D72 -0.00511 0.00000 0.00000 0.00041 0.00040 -0.00471 D73 -2.58925 0.00001 0.00000 -0.01526 -0.01546 -2.60470 D74 -1.89522 0.00001 0.00000 -0.04521 -0.04547 -1.94069 D75 2.59925 0.00002 0.00000 -0.01213 -0.01192 2.58733 D76 0.01511 0.00002 0.00000 -0.02780 -0.02777 -0.01266 D77 -2.17935 0.00002 0.00000 0.01099 0.01181 -2.16754 D78 -0.20794 0.00004 0.00000 0.01248 0.01240 -0.19555 D79 2.46023 0.00004 0.00000 -0.00206 -0.00221 2.45802 D80 2.15942 0.00000 0.00000 0.03194 0.03106 2.19049 D81 0.18389 0.00000 0.00000 0.03368 0.03380 0.21769 D82 -2.46481 -0.00001 0.00000 0.01806 0.01823 -2.44659 Item Value Threshold Converged? Maximum Force 0.000447 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.291873 0.001800 NO RMS Displacement 0.060068 0.001200 NO Predicted change in Energy=-1.273363D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.776817 0.702318 1.528865 2 6 0 0.806328 -0.708086 1.533196 3 6 0 1.127284 -1.366974 0.360678 4 6 0 1.089702 1.362849 0.354820 5 1 0 0.300078 1.235211 2.346589 6 1 0 0.360750 -1.255024 2.359272 7 1 0 1.006582 -2.447681 0.314265 8 1 0 0.936255 2.438657 0.297890 9 6 0 2.124382 0.788041 -0.589164 10 1 0 2.001283 1.211292 -1.593815 11 1 0 3.111968 1.126660 -0.249671 12 6 0 2.101387 -0.769793 -0.632313 13 1 0 3.104206 -1.155620 -0.407712 14 1 0 1.874700 -1.132991 -1.643263 15 6 0 -2.582185 0.017269 0.166470 16 6 0 -0.709849 0.672849 -0.877287 17 6 0 -0.722327 -0.710155 -0.846842 18 1 0 -3.454289 -0.002570 -0.511941 19 1 0 -0.373254 1.298539 -1.692281 20 1 0 -0.403885 -1.385654 -1.628272 21 1 0 -2.908640 0.054013 1.209431 22 8 0 -1.782175 -1.129492 -0.047512 23 8 0 -1.770334 1.155370 -0.112073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410719 0.000000 3 C 2.401969 1.382731 0.000000 4 C 1.382961 2.399508 2.730088 0.000000 5 H 1.086245 2.166634 3.376312 2.146379 0.000000 6 H 2.166536 1.086317 2.143475 3.376753 2.491007 7 H 3.383864 2.133562 1.088417 3.811652 4.265347 8 H 2.134383 3.383023 3.810939 1.088186 2.459709 9 C 2.511837 2.912056 2.557439 1.513959 3.485211 10 H 3.392565 3.858772 3.351324 2.156647 4.292022 11 H 2.965837 3.443962 3.244951 2.123853 3.828717 12 C 2.931260 2.523968 1.513781 2.558534 4.017289 13 H 3.552324 3.040995 2.131506 3.313965 4.600585 14 H 3.825715 3.378143 2.151547 3.292077 4.899667 15 C 3.688944 3.725064 3.964090 3.915203 3.813626 16 C 2.828535 3.164838 3.011394 2.287481 3.424848 17 C 3.144280 2.828669 2.304468 3.004128 3.876567 18 H 4.750159 4.778409 4.859410 4.823224 4.878377 19 H 3.471876 3.977644 3.683913 2.516942 4.095102 20 H 3.964996 3.452331 2.510129 3.703744 4.812901 21 H 3.755653 3.806128 4.362140 4.293035 3.603364 22 O 3.519791 3.062119 2.947536 3.823783 3.957186 23 O 3.063644 3.580303 3.870647 2.905313 3.215277 6 7 8 9 10 6 H 0.000000 7 H 2.453891 0.000000 8 H 4.268932 4.886871 0.000000 9 C 3.997223 3.540559 2.218793 0.000000 10 H 4.939733 4.244795 2.493844 1.097095 0.000000 11 H 4.477522 4.186476 2.599017 1.097837 1.745711 12 C 3.494975 2.215833 3.537932 1.558601 2.204360 13 H 3.897773 2.567236 4.256373 2.184216 2.868023 14 H 4.281030 2.512758 4.171980 2.205409 2.348219 15 C 3.884325 4.356269 4.273150 4.828752 5.052967 16 C 3.916401 3.755482 2.684916 2.851166 2.855446 17 C 3.427697 2.712249 3.738492 3.227187 3.415842 18 H 4.936297 5.153693 5.088446 5.634944 5.692729 19 H 4.845052 4.468147 2.641110 2.777707 2.378178 20 H 4.062295 2.625028 4.486805 3.492395 3.539794 21 H 3.704676 4.731676 4.615262 5.394910 5.771033 22 O 3.224980 3.105748 4.498983 4.385374 4.710082 23 O 4.056978 4.568918 3.023329 3.940985 4.052626 11 12 13 14 15 11 H 0.000000 12 C 2.182709 0.000000 13 H 2.287758 1.097704 0.000000 14 H 2.928985 1.097871 1.743211 0.000000 15 C 5.816124 4.815950 5.834416 4.945913 0.000000 16 C 3.899504 3.169271 4.255681 3.244637 2.241619 17 C 4.293287 2.832479 3.877323 2.749113 2.239425 18 H 6.667808 5.609693 6.659898 5.563799 1.105079 19 H 3.775902 3.394905 4.445868 3.311802 3.158478 20 H 4.535800 2.765431 3.721476 2.292599 3.151870 21 H 6.287072 5.401023 6.342924 5.694487 1.093476 22 O 5.392933 3.943784 4.899709 3.989883 1.414520 23 O 4.884325 4.355127 5.402705 4.568086 1.425469 16 17 18 19 20 16 C 0.000000 17 C 1.383396 0.000000 18 H 2.849845 2.841910 0.000000 19 H 1.081203 2.207141 3.546669 0.000000 20 H 2.212471 1.080896 3.530450 2.685130 0.000000 21 H 3.093870 3.097124 1.806670 4.049316 4.049568 22 O 2.255403 1.392139 2.069206 3.253561 2.112843 23 O 1.393918 2.262386 2.082407 2.114093 3.259271 21 22 23 21 H 0.000000 22 O 2.061435 0.000000 23 O 2.062789 2.285805 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 0.799399 0.676425 1.477710 2 6 0 0.835164 -0.733650 1.454490 3 6 0 1.126815 -1.368764 0.261380 4 6 0 1.077191 1.360469 0.308310 5 1 0 0.342874 1.191491 2.318079 6 1 0 0.414721 -1.298216 2.281883 7 1 0 1.009600 -2.448980 0.197790 8 1 0 0.917559 2.436398 0.275993 9 6 0 2.088174 0.808593 -0.674247 10 1 0 1.935815 1.250088 -1.666964 11 1 0 3.083187 1.145567 -0.355430 12 6 0 2.070798 -0.748245 -0.746284 13 1 0 3.081054 -1.133342 -0.556448 14 1 0 1.818144 -1.093437 -1.757386 15 6 0 -2.592574 0.000797 0.194606 16 6 0 -0.752345 0.685037 -0.887164 17 6 0 -0.757958 -0.698340 -0.882620 18 1 0 -3.482802 -0.010510 -0.460043 19 1 0 -0.440884 1.327600 -1.699017 20 1 0 -0.458056 -1.357439 -1.685105 21 1 0 -2.890553 0.016298 1.246584 22 8 0 -1.793722 -1.137818 -0.062802 23 8 0 -1.793608 1.147886 -0.084325 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9570476 1.0001321 0.9283275 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.5276622368 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.02D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "H:\Comp Labs Y3\Exercises\endo3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999880 -0.014915 -0.000388 -0.004167 Ang= -1.78 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=329173426. 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) = -500.508274124 A.U. after 12 cycles NFock= 12 Conv=0.40D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000110869 -0.000289931 0.000068191 2 6 -0.000022903 0.000210288 0.000099737 3 6 -0.000061488 -0.000587481 0.000009657 4 6 0.000104271 0.000558795 -0.000091064 5 1 0.000002747 -0.000008327 -0.000001064 6 1 -0.000010992 0.000009503 -0.000008120 7 1 -0.000080244 0.000006201 0.000038097 8 1 0.000014155 0.000020591 0.000043196 9 6 0.000146735 -0.000892991 -0.000161910 10 1 -0.000146640 -0.000246413 -0.000082978 11 1 0.000147446 -0.000224269 0.000001938 12 6 -0.000006234 0.000866980 -0.000299946 13 1 0.000087354 0.000358036 0.000309282 14 1 0.000169290 0.000110474 -0.000127286 15 6 -0.000682608 0.003818230 0.000693726 16 6 0.000997772 0.001175750 -0.000280193 17 6 -0.000178564 -0.000124966 0.000040682 18 1 0.000088061 0.000812810 -0.000072657 19 1 -0.000066969 0.000238841 0.000148405 20 1 0.000005730 0.000077279 0.000028503 21 1 -0.000031157 -0.000459189 0.000079629 22 8 0.001360731 -0.002903618 0.000221549 23 8 -0.001725625 -0.002526595 -0.000657374 ------------------------------------------------------------------- Cartesian Forces: Max 0.003818230 RMS 0.000781328 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002894068 RMS 0.000353656 Search for a saddle point. Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 12 13 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03890 0.00063 0.00209 0.00357 0.00527 Eigenvalues --- 0.01338 0.01434 0.01496 0.01598 0.02278 Eigenvalues --- 0.02424 0.02516 0.02784 0.03170 0.03519 Eigenvalues --- 0.03605 0.03984 0.04262 0.04645 0.05114 Eigenvalues --- 0.05136 0.05413 0.06993 0.07107 0.07368 Eigenvalues --- 0.07380 0.07837 0.08407 0.09104 0.09515 Eigenvalues --- 0.09768 0.10050 0.10480 0.10948 0.11676 Eigenvalues --- 0.11713 0.12590 0.14477 0.18503 0.18897 Eigenvalues --- 0.23380 0.25305 0.25707 0.25720 0.28471 Eigenvalues --- 0.29149 0.29735 0.30243 0.31292 0.31684 Eigenvalues --- 0.31809 0.32559 0.33709 0.35079 0.35082 Eigenvalues --- 0.35790 0.35867 0.37203 0.38571 0.38893 Eigenvalues --- 0.41367 0.41424 0.43663 Eigenvectors required to have negative eigenvalues: R11 R8 D75 D73 D82 1 -0.56243 -0.56167 -0.17533 0.17220 0.15333 D79 R21 D12 D6 D17 1 -0.15290 0.12384 0.11884 -0.11721 -0.11236 RFO step: Lambda0=2.504362981D-07 Lambda=-2.07881348D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02615984 RMS(Int)= 0.00041524 Iteration 2 RMS(Cart)= 0.00052478 RMS(Int)= 0.00010547 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00010547 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66587 -0.00010 0.00000 -0.00026 -0.00023 2.66564 R2 2.61342 0.00023 0.00000 0.00050 0.00051 2.61393 R3 2.05271 -0.00001 0.00000 0.00011 0.00011 2.05281 R4 2.61298 0.00009 0.00000 0.00055 0.00056 2.61355 R5 2.05284 -0.00001 0.00000 0.00002 0.00002 2.05287 R6 2.05681 0.00000 0.00000 -0.00028 -0.00028 2.05653 R7 2.86063 0.00047 0.00000 0.00110 0.00110 2.86174 R8 4.35481 0.00004 0.00000 -0.00742 -0.00744 4.34738 R9 2.05637 0.00002 0.00000 0.00010 0.00010 2.05648 R10 2.86097 0.00037 0.00000 0.00091 0.00092 2.86189 R11 4.32271 0.00003 0.00000 0.01237 0.01237 4.33508 R12 2.07321 0.00000 0.00000 0.00058 0.00058 2.07379 R13 2.07461 0.00006 0.00000 0.00001 0.00001 2.07462 R14 2.94533 -0.00091 0.00000 -0.00323 -0.00321 2.94211 R15 2.07436 0.00002 0.00000 0.00020 0.00020 2.07456 R16 2.07467 0.00004 0.00000 -0.00053 -0.00053 2.07414 R17 2.08830 -0.00004 0.00000 -0.00054 -0.00054 2.08776 R18 2.06637 0.00007 0.00000 0.00055 0.00055 2.06692 R19 2.67306 0.00289 0.00000 0.01323 0.01328 2.68633 R20 2.69375 -0.00191 0.00000 -0.01007 -0.01002 2.68372 R21 2.61424 0.00061 0.00000 0.00132 0.00122 2.61546 R22 2.04318 0.00001 0.00000 -0.00043 -0.00043 2.04275 R23 2.63412 0.00017 0.00000 -0.00113 -0.00113 2.63299 R24 2.04260 -0.00007 0.00000 -0.00005 -0.00005 2.04255 R25 2.63076 0.00064 0.00000 0.00111 0.00107 2.63183 A1 2.06620 0.00010 0.00000 0.00217 0.00205 2.06825 A2 2.09133 -0.00004 0.00000 -0.00052 -0.00046 2.09087 A3 2.09909 -0.00004 0.00000 -0.00205 -0.00199 2.09710 A4 2.06992 -0.00001 0.00000 -0.00039 -0.00050 2.06942 A5 2.09107 0.00001 0.00000 -0.00038 -0.00032 2.09076 A6 2.09454 0.00001 0.00000 0.00137 0.00142 2.09596 A7 2.07551 0.00003 0.00000 0.00097 0.00097 2.07648 A8 2.11487 -0.00019 0.00000 -0.00762 -0.00779 2.10708 A9 1.69332 -0.00005 0.00000 0.00376 0.00384 1.69716 A10 2.02094 0.00015 0.00000 0.00264 0.00277 2.02370 A11 1.74330 0.00000 0.00000 -0.00467 -0.00463 1.73867 A12 1.63115 0.00006 0.00000 0.01056 0.01045 1.64160 A13 2.07681 0.00000 0.00000 -0.00026 -0.00024 2.07657 A14 2.09741 -0.00018 0.00000 0.00556 0.00534 2.10276 A15 1.70642 -0.00006 0.00000 -0.00543 -0.00536 1.70106 A16 2.02540 0.00019 0.00000 -0.00094 -0.00081 2.02459 A17 1.73057 -0.00001 0.00000 0.00498 0.00501 1.73558 A18 1.65818 0.00006 0.00000 -0.00946 -0.00953 1.64865 A19 1.92604 0.00008 0.00000 -0.00221 -0.00201 1.92403 A20 1.88060 0.00006 0.00000 0.00315 0.00330 1.88390 A21 1.96781 0.00011 0.00000 0.00205 0.00149 1.96930 A22 1.83913 0.00011 0.00000 -0.00016 -0.00024 1.83888 A23 1.93756 -0.00015 0.00000 -0.00077 -0.00062 1.93694 A24 1.90723 -0.00021 0.00000 -0.00210 -0.00192 1.90531 A25 1.96669 0.00021 0.00000 0.00297 0.00241 1.96910 A26 1.89124 0.00000 0.00000 -0.00502 -0.00483 1.88641 A27 1.91841 0.00009 0.00000 0.00372 0.00389 1.92230 A28 1.90940 -0.00025 0.00000 -0.00382 -0.00365 1.90575 A29 1.93820 -0.00017 0.00000 -0.00126 -0.00111 1.93709 A30 1.83461 0.00012 0.00000 0.00321 0.00313 1.83774 A31 1.92894 0.00004 0.00000 -0.00033 -0.00034 1.92861 A32 1.91656 0.00067 0.00000 0.00178 0.00182 1.91838 A33 1.92180 -0.00079 0.00000 -0.00376 -0.00369 1.91810 A34 1.91812 -0.00027 0.00000 -0.00577 -0.00574 1.91238 A35 1.90666 0.00057 0.00000 0.00730 0.00729 1.91395 A36 1.87088 -0.00023 0.00000 0.00081 0.00069 1.87157 A37 1.87213 -0.00007 0.00000 -0.00177 -0.00195 1.87018 A38 1.55734 -0.00007 0.00000 -0.00933 -0.00923 1.54811 A39 1.77053 0.00036 0.00000 0.01349 0.01359 1.78412 A40 2.21171 0.00021 0.00000 0.00557 0.00552 2.21723 A41 1.90405 -0.00036 0.00000 -0.00325 -0.00325 1.90080 A42 2.03793 0.00006 0.00000 -0.00264 -0.00256 2.03536 A43 1.86422 -0.00002 0.00000 0.00292 0.00271 1.86693 A44 1.53503 0.00000 0.00000 0.00674 0.00684 1.54186 A45 1.79705 -0.00002 0.00000 -0.00857 -0.00839 1.78866 A46 2.22207 -0.00014 0.00000 -0.00329 -0.00332 2.21874 A47 1.89720 0.00018 0.00000 0.00431 0.00430 1.90149 A48 2.03884 -0.00002 0.00000 -0.00257 -0.00254 2.03630 A49 1.84755 -0.00065 0.00000 -0.00010 -0.00039 1.84716 A50 1.83816 0.00113 0.00000 0.01022 0.01006 1.84822 D1 -0.01606 0.00001 0.00000 0.01303 0.01301 -0.00304 D2 -2.90730 -0.00004 0.00000 0.01016 0.01014 -2.89716 D3 2.88070 0.00005 0.00000 0.01094 0.01093 2.89163 D4 -0.01054 0.00000 0.00000 0.00806 0.00806 -0.00248 D5 2.99344 0.00002 0.00000 -0.00407 -0.00404 2.98940 D6 -0.59257 0.00008 0.00000 0.00662 0.00670 -0.58587 D7 1.16046 0.00007 0.00000 -0.00655 -0.00661 1.15385 D8 0.09781 -0.00002 0.00000 -0.00219 -0.00217 0.09563 D9 2.79497 0.00004 0.00000 0.00850 0.00857 2.80354 D10 -1.73518 0.00003 0.00000 -0.00467 -0.00474 -1.73992 D11 -2.98221 -0.00006 0.00000 -0.00420 -0.00422 -2.98643 D12 0.57426 -0.00008 0.00000 0.00615 0.00604 0.58029 D13 -1.14258 -0.00008 0.00000 -0.00714 -0.00706 -1.14964 D14 -0.09148 -0.00001 0.00000 -0.00158 -0.00160 -0.09308 D15 -2.81820 -0.00003 0.00000 0.00877 0.00866 -2.80954 D16 1.74815 -0.00003 0.00000 -0.00452 -0.00443 1.74371 D17 -0.49160 0.00001 0.00000 -0.04607 -0.04605 -0.53765 D18 1.62376 -0.00018 0.00000 -0.05243 -0.05242 1.57134 D19 -2.66345 0.00002 0.00000 -0.04940 -0.04932 -2.71277 D20 3.05264 0.00002 0.00000 -0.03575 -0.03578 3.01686 D21 -1.11519 -0.00017 0.00000 -0.04211 -0.04216 -1.15735 D22 0.88078 0.00002 0.00000 -0.03908 -0.03905 0.84174 D23 1.25984 -0.00004 0.00000 -0.03633 -0.03641 1.22342 D24 -2.90799 -0.00023 0.00000 -0.04269 -0.04279 -2.95078 D25 -0.91202 -0.00004 0.00000 -0.03966 -0.03968 -0.95170 D26 1.02773 0.00007 0.00000 -0.02435 -0.02435 1.00338 D27 -3.01227 -0.00009 0.00000 -0.02487 -0.02487 -3.03714 D28 -0.96910 -0.00011 0.00000 -0.02656 -0.02652 -0.99562 D29 3.14070 0.00009 0.00000 -0.02346 -0.02343 3.11727 D30 -0.89930 -0.00007 0.00000 -0.02397 -0.02395 -0.92324 D31 1.14387 -0.00009 0.00000 -0.02566 -0.02560 1.11827 D32 -1.10158 0.00026 0.00000 -0.01908 -0.01896 -1.12055 D33 1.14160 0.00010 0.00000 -0.01960 -0.01948 1.12212 D34 -3.09841 0.00008 0.00000 -0.02129 -0.02114 -3.11955 D35 2.79183 -0.00014 0.00000 -0.04800 -0.04805 2.74378 D36 -1.49187 0.00006 0.00000 -0.04759 -0.04757 -1.53944 D37 0.61419 -0.00009 0.00000 -0.04681 -0.04680 0.56739 D38 -0.78163 -0.00013 0.00000 -0.03751 -0.03754 -0.81917 D39 1.21785 0.00008 0.00000 -0.03710 -0.03705 1.18079 D40 -2.95927 -0.00007 0.00000 -0.03632 -0.03629 -2.99556 D41 1.01158 -0.00007 0.00000 -0.03700 -0.03699 0.97459 D42 3.01105 0.00013 0.00000 -0.03659 -0.03650 2.97455 D43 -1.16607 -0.00002 0.00000 -0.03581 -0.03573 -1.20180 D44 -0.96555 0.00008 0.00000 -0.02360 -0.02360 -0.98915 D45 3.07552 -0.00010 0.00000 -0.02557 -0.02555 3.04997 D46 1.03036 -0.00018 0.00000 -0.02200 -0.02202 1.00834 D47 -3.08026 0.00010 0.00000 -0.02313 -0.02317 -3.10343 D48 0.96081 -0.00009 0.00000 -0.02510 -0.02512 0.93569 D49 -1.08436 -0.00017 0.00000 -0.02154 -0.02158 -1.10594 D50 1.15346 -0.00010 0.00000 -0.02092 -0.02106 1.13240 D51 -1.08865 -0.00029 0.00000 -0.02289 -0.02301 -1.11166 D52 -3.13382 -0.00037 0.00000 -0.01933 -0.01948 3.12989 D53 -0.08069 0.00002 0.00000 0.06131 0.06135 -0.01934 D54 -2.18567 0.00006 0.00000 0.06837 0.06842 -2.11726 D55 2.08026 0.00016 0.00000 0.06746 0.06742 2.14767 D56 -2.25203 -0.00005 0.00000 0.06328 0.06336 -2.18867 D57 1.92617 -0.00001 0.00000 0.07033 0.07043 1.99660 D58 -0.09108 0.00009 0.00000 0.06943 0.06943 -0.02165 D59 2.01007 0.00003 0.00000 0.06516 0.06515 2.07522 D60 -0.09491 0.00007 0.00000 0.07222 0.07222 -0.02269 D61 -2.11217 0.00017 0.00000 0.07131 0.07122 -2.04095 D62 1.74979 -0.00047 0.00000 0.02967 0.02961 1.77940 D63 -2.40794 -0.00016 0.00000 0.02667 0.02666 -2.38128 D64 -0.33773 0.00024 0.00000 0.03271 0.03263 -0.30510 D65 -1.75551 -0.00036 0.00000 -0.02658 -0.02657 -1.78208 D66 2.40627 -0.00027 0.00000 -0.02847 -0.02850 2.37776 D67 0.32864 -0.00013 0.00000 -0.02606 -0.02605 0.30259 D68 -0.03628 -0.00003 0.00000 0.02794 0.02795 -0.00834 D69 -1.79145 0.00006 0.00000 0.01799 0.01808 -1.77337 D70 1.89175 0.00001 0.00000 0.02143 0.02153 1.91328 D71 1.75045 -0.00008 0.00000 0.01668 0.01661 1.76706 D72 -0.00471 0.00001 0.00000 0.00673 0.00674 0.00203 D73 -2.60470 -0.00004 0.00000 0.01017 0.01020 -2.59451 D74 -1.94069 -0.00025 0.00000 0.01474 0.01471 -1.92598 D75 2.58733 -0.00016 0.00000 0.00479 0.00484 2.59217 D76 -0.01266 -0.00021 0.00000 0.00822 0.00830 -0.00436 D77 -2.16754 0.00006 0.00000 0.00703 0.00723 -2.16031 D78 -0.19555 0.00002 0.00000 0.01009 0.01013 -0.18542 D79 2.45802 -0.00007 0.00000 0.01131 0.01137 2.46939 D80 2.19049 -0.00013 0.00000 -0.02466 -0.02481 2.16567 D81 0.21769 -0.00016 0.00000 -0.02565 -0.02562 0.19206 D82 -2.44659 -0.00015 0.00000 -0.02207 -0.02200 -2.46859 Item Value Threshold Converged? Maximum Force 0.002894 0.000450 NO RMS Force 0.000354 0.000300 NO Maximum Displacement 0.130135 0.001800 NO RMS Displacement 0.026137 0.001200 NO Predicted change in Energy=-1.135403D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.782679 0.705116 1.527654 2 6 0 0.789602 -0.705462 1.529433 3 6 0 1.111478 -1.366753 0.358169 4 6 0 1.101888 1.365279 0.354785 5 1 0 0.315413 1.243696 2.347195 6 1 0 0.329627 -1.246428 2.351559 7 1 0 0.978243 -2.445682 0.308238 8 1 0 0.961237 2.443068 0.301351 9 6 0 2.117310 0.779904 -0.604280 10 1 0 1.959859 1.179290 -1.614225 11 1 0 3.111314 1.135266 -0.302731 12 6 0 2.112150 -0.776960 -0.613480 13 1 0 3.110118 -1.142779 -0.338847 14 1 0 1.930193 -1.163506 -1.624505 15 6 0 -2.580369 0.005529 0.173394 16 6 0 -0.713971 0.687502 -0.872335 17 6 0 -0.717828 -0.696516 -0.865302 18 1 0 -3.467522 0.002282 -0.485027 19 1 0 -0.382939 1.333643 -1.673230 20 1 0 -0.389222 -1.353833 -1.657915 21 1 0 -2.883340 0.012276 1.224343 22 8 0 -1.781703 -1.141804 -0.084585 23 8 0 -1.779435 1.145900 -0.100328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410596 0.000000 3 C 2.401759 1.383029 0.000000 4 C 1.383232 2.401101 2.732050 0.000000 5 H 1.086303 2.166288 3.377038 2.145466 0.000000 6 H 2.166241 1.086330 2.144615 3.377056 2.490168 7 H 3.384191 2.134308 1.088270 3.813250 4.267107 8 H 2.134521 3.383915 3.813205 1.088241 2.457857 9 C 2.516342 2.919221 2.558543 1.514447 3.489003 10 H 3.388510 3.847646 3.330529 2.155854 4.289662 11 H 2.992971 3.483597 3.270510 2.126740 3.853690 12 C 2.923781 2.519190 1.514365 2.558780 4.009603 13 H 3.509347 3.011065 2.128511 3.287015 4.551974 14 H 3.839876 3.384978 2.154670 3.316388 4.916965 15 C 3.692362 3.701493 3.942972 3.929484 3.826751 16 C 2.828466 3.157462 3.011041 2.294025 3.425545 17 C 3.153146 2.829695 2.300533 3.008484 3.892576 18 H 4.754899 4.762568 4.853089 4.841751 4.886019 19 H 3.464011 3.973644 3.694861 2.513675 4.081618 20 H 3.969946 3.459653 2.513336 3.697018 4.825409 21 H 3.743223 3.754827 4.313994 4.297533 3.606828 22 O 3.547743 3.067092 2.935494 3.846246 4.000257 23 O 3.067417 3.561406 3.857592 2.925282 3.223092 6 7 8 9 10 6 H 0.000000 7 H 2.456436 0.000000 8 H 4.267864 4.888784 0.000000 9 C 4.004849 3.540419 2.218735 0.000000 10 H 4.926379 4.218988 2.502761 1.097401 0.000000 11 H 4.522776 4.212655 2.588066 1.097843 1.745797 12 C 3.491310 2.218094 3.539788 1.556900 2.202635 13 H 3.870421 2.580923 4.229166 2.180100 2.888199 14 H 4.286931 2.507126 4.201806 2.202888 2.343006 15 C 3.844461 4.323232 4.301273 4.824171 5.018662 16 C 3.901625 3.751557 2.695528 2.845442 2.818088 17 C 3.427500 2.704335 3.746642 3.207172 3.354033 18 H 4.901412 5.136791 5.117591 5.639970 5.667177 19 H 4.833575 4.479099 2.633744 2.774982 2.348618 20 H 4.074821 2.632081 4.480951 3.456253 3.454968 21 H 3.630167 4.668257 4.641275 5.379555 5.733756 22 O 3.225439 3.077614 4.530339 4.377824 4.661176 23 O 4.022826 4.546556 3.058639 3.946205 4.034267 11 12 13 14 15 11 H 0.000000 12 C 2.179794 0.000000 13 H 2.278332 1.097810 0.000000 14 H 2.902841 1.097588 1.745156 0.000000 15 C 5.822221 4.821950 5.827748 4.994422 0.000000 16 C 3.893295 3.193527 4.272961 3.314150 2.245458 17 C 4.281850 2.842298 3.889662 2.794008 2.245176 18 H 6.678171 5.635287 6.678164 5.638510 1.104794 19 H 3.758647 3.435577 4.484940 3.404219 3.162690 20 H 4.503986 2.771370 3.745646 2.327451 3.162702 21 H 6.287204 5.381023 6.300734 5.715636 1.093769 22 O 5.401319 3.946509 4.898424 4.018706 1.421546 23 O 4.894946 4.370944 5.403949 4.627938 1.420165 16 17 18 19 20 16 C 0.000000 17 C 1.384042 0.000000 18 H 2.863840 2.862472 0.000000 19 H 1.080978 2.210530 3.563566 0.000000 20 H 2.211254 1.080871 3.562393 2.687527 0.000000 21 H 3.091626 3.091673 1.806464 4.048944 4.048986 22 O 2.259859 1.392706 2.076360 3.257019 2.111712 23 O 1.393318 2.259799 2.074969 2.111745 3.256905 21 22 23 21 H 0.000000 22 O 2.063685 0.000000 23 O 2.063605 2.287760 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 0.809455 0.698242 1.469294 2 6 0 0.818247 -0.712314 1.463452 3 6 0 1.108240 -1.367011 0.280217 4 6 0 1.095032 1.364985 0.291486 5 1 0 0.364493 1.231858 2.304348 6 1 0 0.382040 -1.258231 2.295204 7 1 0 0.975061 -2.445854 0.228334 8 1 0 0.951555 2.442835 0.247663 9 6 0 2.084112 0.786092 -0.698542 10 1 0 1.898086 1.190525 -1.701596 11 1 0 3.085667 1.141302 -0.422911 12 6 0 2.080709 -0.770709 -0.715791 13 1 0 3.086408 -1.136523 -0.470973 14 1 0 1.871172 -1.152226 -1.723381 15 6 0 -2.589089 0.000908 0.205506 16 6 0 -0.753413 0.691021 -0.888165 17 6 0 -0.755284 -0.693019 -0.888314 18 1 0 -3.494225 -0.000172 -0.427973 19 1 0 -0.445643 1.341815 -1.694551 20 1 0 -0.448026 -1.345711 -1.693217 21 1 0 -2.862690 0.001727 1.264502 22 8 0 -1.796434 -1.143910 -0.080641 23 8 0 -1.797560 1.143846 -0.084397 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9551892 0.9994283 0.9276471 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.2885681206 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.02D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "H:\Comp Labs Y3\Exercises\endo3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.005572 0.000376 0.001389 Ang= 0.66 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=329173426. 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) = -500.508380525 A.U. after 11 cycles NFock= 11 Conv=0.66D-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 -0.000017757 0.000015606 -0.000027684 2 6 0.000020056 -0.000026780 0.000012132 3 6 -0.000022655 0.000053780 -0.000033739 4 6 -0.000007172 -0.000037907 0.000022752 5 1 0.000006728 0.000002342 0.000004190 6 1 0.000002028 0.000001489 0.000000310 7 1 -0.000006168 0.000001334 -0.000003049 8 1 0.000017649 0.000001563 -0.000003846 9 6 0.000006985 0.000066844 0.000046727 10 1 -0.000029442 0.000003859 0.000012978 11 1 -0.000011217 0.000045988 -0.000049068 12 6 -0.000022178 -0.000086233 -0.000010966 13 1 -0.000013532 -0.000009985 0.000014222 14 1 0.000040810 -0.000039357 0.000008448 15 6 0.000082638 -0.000362231 -0.000085068 16 6 -0.000068205 -0.000136163 0.000060361 17 6 -0.000000304 -0.000003451 0.000055770 18 1 -0.000019588 -0.000078918 0.000026894 19 1 -0.000008770 -0.000010890 -0.000007499 20 1 0.000002510 0.000003212 -0.000012545 21 1 0.000028827 0.000030186 0.000005451 22 8 -0.000113272 0.000271210 -0.000066938 23 8 0.000132028 0.000294503 0.000030169 ------------------------------------------------------------------- Cartesian Forces: Max 0.000362231 RMS 0.000077508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000275431 RMS 0.000036283 Search for a saddle point. Step number 17 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 11 12 13 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03888 0.00036 0.00219 0.00365 0.00519 Eigenvalues --- 0.01338 0.01434 0.01496 0.01598 0.02278 Eigenvalues --- 0.02427 0.02516 0.02782 0.03169 0.03522 Eigenvalues --- 0.03615 0.03985 0.04262 0.04646 0.05113 Eigenvalues --- 0.05138 0.05413 0.06979 0.07107 0.07369 Eigenvalues --- 0.07377 0.07841 0.08407 0.09109 0.09519 Eigenvalues --- 0.09829 0.10088 0.10482 0.10969 0.11677 Eigenvalues --- 0.11714 0.12606 0.14482 0.18529 0.18901 Eigenvalues --- 0.23489 0.25306 0.25725 0.25812 0.28479 Eigenvalues --- 0.29260 0.29738 0.30244 0.31293 0.31686 Eigenvalues --- 0.31838 0.32564 0.33717 0.35079 0.35082 Eigenvalues --- 0.35791 0.35867 0.37280 0.38572 0.38909 Eigenvalues --- 0.41375 0.41455 0.43665 Eigenvectors required to have negative eigenvalues: R8 R11 D75 D73 D82 1 0.56335 0.56083 0.17528 -0.17191 -0.15512 D79 R21 D12 D6 D17 1 0.15247 -0.12391 -0.11869 0.11736 0.11291 RFO step: Lambda0=1.599670351D-09 Lambda=-1.22515633D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01387775 RMS(Int)= 0.00011909 Iteration 2 RMS(Cart)= 0.00014887 RMS(Int)= 0.00003202 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003202 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66564 0.00001 0.00000 0.00009 0.00010 2.66574 R2 2.61393 -0.00002 0.00000 -0.00039 -0.00038 2.61355 R3 2.05281 0.00000 0.00000 0.00004 0.00004 2.05285 R4 2.61355 0.00000 0.00000 0.00012 0.00012 2.61367 R5 2.05287 0.00000 0.00000 -0.00003 -0.00003 2.05283 R6 2.05653 0.00000 0.00000 -0.00005 -0.00005 2.05648 R7 2.86174 -0.00003 0.00000 -0.00004 -0.00004 2.86169 R8 4.34738 -0.00001 0.00000 -0.00772 -0.00773 4.33965 R9 2.05648 0.00000 0.00000 0.00007 0.00007 2.05654 R10 2.86189 -0.00003 0.00000 -0.00017 -0.00017 2.86172 R11 4.33508 -0.00002 0.00000 0.00853 0.00853 4.34360 R12 2.07379 -0.00001 0.00000 0.00033 0.00033 2.07412 R13 2.07462 -0.00001 0.00000 -0.00011 -0.00011 2.07451 R14 2.94211 0.00009 0.00000 0.00040 0.00040 2.94251 R15 2.07456 0.00000 0.00000 0.00007 0.00007 2.07463 R16 2.07414 0.00000 0.00000 -0.00035 -0.00035 2.07379 R17 2.08776 0.00000 0.00000 -0.00003 -0.00003 2.08773 R18 2.06692 0.00000 0.00000 -0.00001 -0.00001 2.06692 R19 2.68633 -0.00028 0.00000 -0.00369 -0.00367 2.68266 R20 2.68372 0.00019 0.00000 0.00326 0.00328 2.68700 R21 2.61546 -0.00005 0.00000 -0.00029 -0.00032 2.61514 R22 2.04275 0.00000 0.00000 -0.00012 -0.00012 2.04264 R23 2.63299 -0.00001 0.00000 -0.00095 -0.00095 2.63204 R24 2.04255 0.00001 0.00000 0.00013 0.00013 2.04268 R25 2.63183 -0.00011 0.00000 0.00051 0.00050 2.63233 A1 2.06825 -0.00001 0.00000 0.00095 0.00091 2.06917 A2 2.09087 0.00000 0.00000 -0.00009 -0.00007 2.09080 A3 2.09710 0.00000 0.00000 -0.00100 -0.00098 2.09612 A4 2.06942 0.00000 0.00000 -0.00093 -0.00097 2.06844 A5 2.09076 0.00000 0.00000 0.00007 0.00009 2.09084 A6 2.09596 0.00000 0.00000 0.00109 0.00111 2.09706 A7 2.07648 0.00000 0.00000 0.00028 0.00028 2.07676 A8 2.10708 0.00002 0.00000 -0.00365 -0.00372 2.10336 A9 1.69716 0.00000 0.00000 0.00301 0.00303 1.70019 A10 2.02370 -0.00001 0.00000 0.00075 0.00079 2.02449 A11 1.73867 0.00000 0.00000 -0.00279 -0.00278 1.73589 A12 1.64160 0.00001 0.00000 0.00601 0.00599 1.64758 A13 2.07657 0.00001 0.00000 -0.00015 -0.00015 2.07642 A14 2.10276 0.00001 0.00000 0.00410 0.00404 2.10679 A15 1.70106 0.00000 0.00000 -0.00294 -0.00291 1.69815 A16 2.02459 -0.00002 0.00000 -0.00119 -0.00115 2.02344 A17 1.73558 0.00000 0.00000 0.00265 0.00266 1.73825 A18 1.64865 0.00000 0.00000 -0.00614 -0.00617 1.64248 A19 1.92403 -0.00001 0.00000 -0.00181 -0.00175 1.92229 A20 1.88390 -0.00001 0.00000 0.00225 0.00230 1.88620 A21 1.96930 0.00000 0.00000 -0.00010 -0.00028 1.96901 A22 1.83888 -0.00001 0.00000 -0.00124 -0.00127 1.83761 A23 1.93694 0.00001 0.00000 0.00023 0.00028 1.93722 A24 1.90531 0.00003 0.00000 0.00069 0.00075 1.90606 A25 1.96910 -0.00003 0.00000 0.00032 0.00013 1.96923 A26 1.88641 0.00000 0.00000 -0.00245 -0.00240 1.88402 A27 1.92230 0.00000 0.00000 0.00150 0.00156 1.92386 A28 1.90575 0.00002 0.00000 -0.00030 -0.00024 1.90551 A29 1.93709 0.00003 0.00000 0.00010 0.00015 1.93725 A30 1.83774 -0.00002 0.00000 0.00076 0.00073 1.83847 A31 1.92861 0.00000 0.00000 -0.00007 -0.00007 1.92854 A32 1.91838 -0.00006 0.00000 -0.00057 -0.00057 1.91781 A33 1.91810 0.00008 0.00000 0.00088 0.00088 1.91899 A34 1.91238 0.00000 0.00000 0.00189 0.00188 1.91426 A35 1.91395 -0.00006 0.00000 -0.00243 -0.00244 1.91152 A36 1.87157 0.00004 0.00000 0.00031 0.00031 1.87188 A37 1.87018 0.00001 0.00000 -0.00229 -0.00236 1.86783 A38 1.54811 0.00001 0.00000 -0.00521 -0.00518 1.54293 A39 1.78412 -0.00004 0.00000 0.00408 0.00412 1.78824 A40 2.21723 -0.00002 0.00000 0.00064 0.00062 2.21785 A41 1.90080 0.00005 0.00000 0.00086 0.00086 1.90166 A42 2.03536 -0.00002 0.00000 0.00074 0.00075 2.03611 A43 1.86693 0.00001 0.00000 0.00241 0.00235 1.86927 A44 1.54186 0.00001 0.00000 0.00506 0.00508 1.54695 A45 1.78866 -0.00001 0.00000 -0.00406 -0.00403 1.78463 A46 2.21874 0.00001 0.00000 -0.00085 -0.00087 2.21788 A47 1.90149 -0.00001 0.00000 -0.00060 -0.00060 1.90089 A48 2.03630 0.00000 0.00000 -0.00076 -0.00075 2.03555 A49 1.84716 0.00006 0.00000 0.00122 0.00120 1.84835 A50 1.84822 -0.00014 0.00000 -0.00168 -0.00170 1.84652 D1 -0.00304 0.00000 0.00000 0.00651 0.00651 0.00347 D2 -2.89716 0.00000 0.00000 0.00536 0.00536 -2.89180 D3 2.89163 0.00000 0.00000 0.00575 0.00575 2.89738 D4 -0.00248 0.00000 0.00000 0.00460 0.00460 0.00212 D5 2.98940 0.00000 0.00000 -0.00239 -0.00239 2.98702 D6 -0.58587 0.00000 0.00000 0.00444 0.00448 -0.58139 D7 1.15385 0.00000 0.00000 -0.00369 -0.00371 1.15014 D8 0.09563 0.00000 0.00000 -0.00176 -0.00176 0.09387 D9 2.80354 0.00000 0.00000 0.00508 0.00511 2.80865 D10 -1.73992 0.00000 0.00000 -0.00306 -0.00308 -1.74300 D11 -2.98643 0.00000 0.00000 -0.00232 -0.00233 -2.98876 D12 0.58029 0.00001 0.00000 0.00448 0.00445 0.58474 D13 -1.14964 0.00000 0.00000 -0.00370 -0.00368 -1.15332 D14 -0.09308 0.00000 0.00000 -0.00132 -0.00132 -0.09440 D15 -2.80954 0.00001 0.00000 0.00548 0.00545 -2.80409 D16 1.74371 0.00000 0.00000 -0.00270 -0.00267 1.74104 D17 -0.53765 -0.00001 0.00000 -0.02712 -0.02712 -0.56477 D18 1.57134 0.00000 0.00000 -0.02898 -0.02898 1.54235 D19 -2.71277 -0.00002 0.00000 -0.02864 -0.02862 -2.74138 D20 3.01686 0.00000 0.00000 -0.02045 -0.02047 2.99639 D21 -1.15735 0.00000 0.00000 -0.02231 -0.02232 -1.17967 D22 0.84174 -0.00002 0.00000 -0.02197 -0.02196 0.81978 D23 1.22342 -0.00001 0.00000 -0.02054 -0.02057 1.20286 D24 -2.95078 0.00000 0.00000 -0.02240 -0.02243 -2.97320 D25 -0.95170 -0.00002 0.00000 -0.02206 -0.02206 -0.97376 D26 1.00338 -0.00001 0.00000 -0.01334 -0.01335 0.99003 D27 -3.03714 0.00000 0.00000 -0.01189 -0.01189 -3.04903 D28 -0.99562 0.00000 0.00000 -0.01182 -0.01182 -1.00744 D29 3.11727 -0.00001 0.00000 -0.01293 -0.01292 3.10435 D30 -0.92324 0.00000 0.00000 -0.01148 -0.01147 -0.93471 D31 1.11827 0.00000 0.00000 -0.01140 -0.01139 1.10688 D32 -1.12055 -0.00003 0.00000 -0.01126 -0.01122 -1.13177 D33 1.12212 -0.00002 0.00000 -0.00981 -0.00977 1.11235 D34 -3.11955 -0.00001 0.00000 -0.00974 -0.00969 -3.12924 D35 2.74378 0.00000 0.00000 -0.02834 -0.02836 2.71542 D36 -1.53944 -0.00003 0.00000 -0.02952 -0.02952 -1.56896 D37 0.56739 0.00000 0.00000 -0.02718 -0.02718 0.54021 D38 -0.81917 0.00000 0.00000 -0.02150 -0.02151 -0.84068 D39 1.18079 -0.00002 0.00000 -0.02268 -0.02266 1.15813 D40 -2.99556 0.00000 0.00000 -0.02034 -0.02033 -3.01589 D41 0.97459 0.00000 0.00000 -0.02191 -0.02190 0.95269 D42 2.97455 -0.00003 0.00000 -0.02309 -0.02306 2.95150 D43 -1.20180 0.00000 0.00000 -0.02075 -0.02072 -1.22252 D44 -0.98915 -0.00001 0.00000 -0.01338 -0.01337 -1.00252 D45 3.04997 0.00000 0.00000 -0.01160 -0.01160 3.03837 D46 1.00834 0.00002 0.00000 -0.01151 -0.01151 0.99683 D47 -3.10343 -0.00002 0.00000 -0.01309 -0.01309 -3.11652 D48 0.93569 0.00000 0.00000 -0.01131 -0.01132 0.92437 D49 -1.10594 0.00002 0.00000 -0.01122 -0.01123 -1.11717 D50 1.13240 0.00000 0.00000 -0.01093 -0.01096 1.12144 D51 -1.11166 0.00002 0.00000 -0.00915 -0.00919 -1.12085 D52 3.12989 0.00004 0.00000 -0.00905 -0.00910 3.12079 D53 -0.01934 0.00001 0.00000 0.03560 0.03559 0.01625 D54 -2.11726 0.00001 0.00000 0.03869 0.03870 -2.07856 D55 2.14767 0.00000 0.00000 0.03789 0.03787 2.18554 D56 -2.18867 0.00002 0.00000 0.03788 0.03789 -2.15078 D57 1.99660 0.00002 0.00000 0.04097 0.04100 2.03760 D58 -0.02165 0.00002 0.00000 0.04017 0.04017 0.01852 D59 2.07522 0.00001 0.00000 0.03884 0.03883 2.11405 D60 -0.02269 0.00002 0.00000 0.04194 0.04194 0.01925 D61 -2.04095 0.00001 0.00000 0.04114 0.04111 -1.99984 D62 1.77940 0.00007 0.00000 0.00327 0.00327 1.78267 D63 -2.38128 0.00003 0.00000 0.00404 0.00404 -2.37725 D64 -0.30510 -0.00001 0.00000 0.00235 0.00234 -0.30276 D65 -1.78208 0.00001 0.00000 0.00201 0.00201 -1.78007 D66 2.37776 -0.00001 0.00000 0.00310 0.00310 2.38086 D67 0.30259 0.00000 0.00000 0.00200 0.00201 0.30460 D68 -0.00834 0.00001 0.00000 0.01559 0.01559 0.00725 D69 -1.77337 -0.00001 0.00000 0.00722 0.00724 -1.76613 D70 1.91328 0.00000 0.00000 0.01180 0.01181 1.92509 D71 1.76706 0.00001 0.00000 0.00701 0.00698 1.77404 D72 0.00203 0.00000 0.00000 -0.00137 -0.00137 0.00066 D73 -2.59451 0.00001 0.00000 0.00321 0.00321 -2.59130 D74 -1.92598 0.00003 0.00000 0.01160 0.01159 -1.91439 D75 2.59217 0.00001 0.00000 0.00323 0.00324 2.59541 D76 -0.00436 0.00002 0.00000 0.00781 0.00781 0.00345 D77 -2.16031 0.00000 0.00000 -0.00535 -0.00531 -2.16562 D78 -0.18542 0.00001 0.00000 -0.00570 -0.00571 -0.19113 D79 2.46939 0.00002 0.00000 -0.00169 -0.00170 2.46769 D80 2.16567 0.00000 0.00000 -0.00540 -0.00544 2.16023 D81 0.19206 0.00001 0.00000 -0.00598 -0.00597 0.18609 D82 -2.46859 0.00001 0.00000 -0.00190 -0.00189 -2.47049 Item Value Threshold Converged? Maximum Force 0.000275 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.066026 0.001800 NO RMS Displacement 0.013877 0.001200 NO Predicted change in Energy=-6.301036D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.789148 0.706403 1.528690 2 6 0 0.783232 -0.704233 1.528659 3 6 0 1.103070 -1.365788 0.356909 4 6 0 1.110325 1.366168 0.356373 5 1 0 0.328832 1.248097 2.350135 6 1 0 0.316663 -1.242111 2.349070 7 1 0 0.962642 -2.443662 0.304585 8 1 0 0.976878 2.445015 0.305119 9 6 0 2.112266 0.775936 -0.613689 10 1 0 1.931876 1.162333 -1.625039 11 1 0 3.109772 1.141894 -0.337670 12 6 0 2.117016 -0.781136 -0.603991 13 1 0 3.111429 -1.136885 -0.304237 14 1 0 1.957761 -1.181121 -1.613417 15 6 0 -2.580235 -0.003584 0.173052 16 6 0 -0.717053 0.695609 -0.866047 17 6 0 -0.714976 -0.688248 -0.871630 18 1 0 -3.467668 -0.001233 -0.484973 19 1 0 -0.388315 1.350932 -1.660316 20 1 0 -0.383754 -1.336188 -1.670940 21 1 0 -2.882812 -0.008034 1.224123 22 8 0 -1.780479 -1.144480 -0.099021 23 8 0 -1.780838 1.143342 -0.086414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410648 0.000000 3 C 2.401165 1.383094 0.000000 4 C 1.383030 2.401625 2.731966 0.000000 5 H 1.086322 2.166309 3.377098 2.144705 0.000000 6 H 2.166327 1.086312 2.145329 3.376960 2.490238 7 H 3.383998 2.134516 1.088241 3.813043 4.267912 8 H 2.134277 3.384126 3.813244 1.088276 2.456556 9 C 2.518981 2.923505 2.558812 1.514358 3.491107 10 H 3.385219 3.840476 3.317594 2.154643 4.287087 11 H 3.009692 3.507728 3.285995 2.128329 3.869006 12 C 2.919646 2.516563 1.514342 2.558640 4.005278 13 H 3.485731 2.994527 2.126738 3.272017 4.525116 14 H 3.847238 3.388153 2.155640 3.329700 4.925877 15 C 3.700619 3.693439 3.931430 3.940820 3.843054 16 C 2.829050 3.153574 3.009622 2.298537 3.426798 17 C 3.157369 2.829535 2.296445 3.010040 3.901120 18 H 4.761940 4.755951 4.843802 4.851357 4.900212 19 H 3.459999 3.970615 3.697836 2.512605 4.075364 20 H 3.973098 3.463908 2.514695 3.693913 4.832737 21 H 3.753195 3.743970 4.299164 4.311214 3.627730 22 O 3.560645 3.068513 2.927747 3.855837 4.021440 23 O 3.066644 3.549147 3.848271 2.933348 3.224663 6 7 8 9 10 6 H 0.000000 7 H 2.457831 0.000000 8 H 4.267144 4.888698 0.000000 9 C 4.009319 3.539869 2.217913 0.000000 10 H 4.917703 4.203101 2.506552 1.097576 0.000000 11 H 4.550111 4.228341 2.580802 1.097783 1.745043 12 C 3.489174 2.218577 3.540402 1.557109 2.203154 13 H 3.855104 2.587589 4.213980 2.180131 2.902114 14 H 4.289315 2.502599 4.218030 2.203044 2.343626 15 C 3.828972 4.303866 4.320432 4.821429 4.995161 16 C 3.893624 3.747903 2.702120 2.841687 2.794767 17 C 3.426945 2.698029 3.750260 3.194319 3.316339 18 H 4.888020 5.120205 5.134430 5.635266 5.639921 19 H 4.826597 4.481613 2.631293 2.771093 2.328110 20 H 4.081656 2.634763 4.478127 3.436417 3.406883 21 H 3.609029 4.643850 4.664679 5.379867 5.715654 22 O 3.225009 3.061941 4.544317 4.371081 4.629437 23 O 4.002684 4.532786 3.074516 3.945791 4.018951 11 12 13 14 15 11 H 0.000000 12 C 2.180489 0.000000 13 H 2.279025 1.097847 0.000000 14 H 2.889820 1.097403 1.745526 0.000000 15 C 5.826589 4.824163 5.822991 5.017118 0.000000 16 C 3.888823 3.206462 4.281465 3.351912 2.245004 17 C 4.273550 2.846127 3.894174 2.817215 2.244842 18 H 6.677661 5.640134 6.678839 5.665757 1.104780 19 H 3.745624 3.455173 4.502931 3.452183 3.162351 20 H 4.485891 2.774944 3.758178 2.347349 3.162383 21 H 6.298618 5.379402 6.288172 5.732270 1.093766 22 O 5.403611 3.946832 4.896216 4.033507 1.419605 23 O 4.897060 4.377758 5.401958 4.659612 1.421899 16 17 18 19 20 16 C 0.000000 17 C 1.383870 0.000000 18 H 2.862986 2.863355 0.000000 19 H 1.080916 2.210654 3.562611 0.000000 20 H 2.210688 1.080940 3.563586 2.687144 0.000000 21 H 3.091025 3.091016 1.806408 4.048369 4.048539 22 O 2.259454 1.392970 2.074266 3.256200 2.111521 23 O 1.392813 2.259944 2.077089 2.111724 3.257396 21 22 23 21 H 0.000000 22 O 2.063336 0.000000 23 O 2.063376 2.287856 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 0.817391 0.710748 1.464116 2 6 0 0.810910 -0.699878 1.468710 3 6 0 1.097555 -1.365277 0.290564 4 6 0 1.105890 1.366660 0.281187 5 1 0 0.380468 1.255252 2.296407 6 1 0 0.367274 -1.234941 2.303557 7 1 0 0.955285 -2.443241 0.245600 8 1 0 0.971495 2.445405 0.230278 9 6 0 2.080047 0.772885 -0.714669 10 1 0 1.871571 1.156183 -1.721791 11 1 0 3.085035 1.139221 -0.467839 12 6 0 2.084440 -0.784151 -0.700185 13 1 0 3.086712 -1.139442 -0.427260 14 1 0 1.896830 -1.187236 -1.703488 15 6 0 -2.588905 -0.001853 0.205575 16 6 0 -0.755260 0.693150 -0.887476 17 6 0 -0.753897 -0.690719 -0.888739 18 1 0 -3.494410 -0.001140 -0.427355 19 1 0 -0.448622 1.345807 -1.692703 20 1 0 -0.445440 -1.341335 -1.694954 21 1 0 -2.861942 -0.002845 1.264713 22 8 0 -1.797537 -1.143992 -0.085169 23 8 0 -1.796623 1.143857 -0.079791 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9550827 0.9994140 0.9276410 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.2918406438 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.02D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "H:\Comp Labs Y3\Exercises\endo3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.003399 -0.000055 0.000893 Ang= 0.40 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=329173426. 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) = -500.508380127 A.U. after 10 cycles NFock= 10 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 0.000013395 -0.000001089 0.000027047 2 6 -0.000006350 0.000002580 -0.000006911 3 6 -0.000030714 -0.000006813 0.000012874 4 6 0.000033362 0.000011945 -0.000021001 5 1 -0.000004901 -0.000002447 -0.000004175 6 1 -0.000002653 -0.000003620 -0.000002695 7 1 0.000018329 -0.000002640 0.000012703 8 1 -0.000020962 -0.000000864 0.000002039 9 6 -0.000028967 -0.000002421 -0.000037270 10 1 0.000029539 0.000010617 -0.000003842 11 1 0.000008310 -0.000023065 0.000031410 12 6 0.000029633 0.000016339 0.000032988 13 1 0.000001376 -0.000014098 -0.000028024 14 1 -0.000041435 0.000027145 -0.000007110 15 6 -0.000076428 0.000702357 0.000105908 16 6 0.000036972 0.000168322 -0.000061804 17 6 0.000019883 0.000091894 -0.000009515 18 1 -0.000013535 0.000169661 0.000000813 19 1 0.000027086 0.000013079 0.000009419 20 1 -0.000007303 0.000018127 -0.000010200 21 1 -0.000010583 -0.000081659 0.000008761 22 8 0.000241855 -0.000561275 0.000087880 23 8 -0.000215908 -0.000532074 -0.000139295 ------------------------------------------------------------------- Cartesian Forces: Max 0.000702357 RMS 0.000139144 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000511597 RMS 0.000063800 Search for a saddle point. Step number 18 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 11 12 13 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03882 0.00056 0.00171 0.00367 0.00516 Eigenvalues --- 0.01339 0.01434 0.01495 0.01598 0.02279 Eigenvalues --- 0.02429 0.02516 0.02780 0.03167 0.03521 Eigenvalues --- 0.03614 0.03985 0.04262 0.04646 0.05108 Eigenvalues --- 0.05138 0.05412 0.06930 0.07106 0.07368 Eigenvalues --- 0.07369 0.07841 0.08407 0.09101 0.09523 Eigenvalues --- 0.09848 0.10098 0.10481 0.10988 0.11677 Eigenvalues --- 0.11715 0.12608 0.14483 0.18531 0.18898 Eigenvalues --- 0.23511 0.25304 0.25725 0.25822 0.28482 Eigenvalues --- 0.29265 0.29738 0.30245 0.31293 0.31687 Eigenvalues --- 0.31825 0.32569 0.33723 0.35079 0.35082 Eigenvalues --- 0.35791 0.35867 0.37327 0.38572 0.38921 Eigenvalues --- 0.41375 0.41456 0.43665 Eigenvectors required to have negative eigenvalues: R8 R11 D75 D73 D82 1 0.56447 0.55971 0.17566 -0.17159 -0.15573 D79 R21 D12 D6 D17 1 0.15191 -0.12381 -0.11863 0.11729 0.11297 RFO step: Lambda0=2.047491829D-10 Lambda=-7.51658049D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00652763 RMS(Int)= 0.00002628 Iteration 2 RMS(Cart)= 0.00003373 RMS(Int)= 0.00000686 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000686 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66574 0.00000 0.00000 -0.00003 -0.00002 2.66571 R2 2.61355 0.00003 0.00000 0.00012 0.00012 2.61367 R3 2.05285 0.00000 0.00000 0.00000 0.00000 2.05285 R4 2.61367 -0.00001 0.00000 -0.00001 0.00000 2.61367 R5 2.05283 0.00000 0.00000 0.00002 0.00002 2.05285 R6 2.05648 0.00000 0.00000 0.00003 0.00003 2.05651 R7 2.86169 0.00001 0.00000 0.00003 0.00003 2.86173 R8 4.33965 -0.00002 0.00000 0.00217 0.00217 4.34182 R9 2.05654 0.00000 0.00000 -0.00003 -0.00003 2.05651 R10 2.86172 0.00000 0.00000 0.00001 0.00001 2.86173 R11 4.34360 0.00002 0.00000 -0.00212 -0.00212 4.34148 R12 2.07412 0.00000 0.00000 -0.00016 -0.00016 2.07396 R13 2.07451 0.00001 0.00000 0.00007 0.00007 2.07458 R14 2.94251 -0.00001 0.00000 -0.00005 -0.00005 2.94246 R15 2.07463 0.00000 0.00000 -0.00005 -0.00005 2.07458 R16 2.07379 0.00000 0.00000 0.00017 0.00017 2.07396 R17 2.08773 0.00001 0.00000 -0.00004 -0.00004 2.08769 R18 2.06692 0.00001 0.00000 0.00009 0.00009 2.06701 R19 2.68266 0.00051 0.00000 0.00244 0.00245 2.68511 R20 2.68700 -0.00039 0.00000 -0.00194 -0.00194 2.68506 R21 2.61514 0.00002 0.00000 0.00005 0.00004 2.61518 R22 2.04264 0.00001 0.00000 0.00001 0.00001 2.04264 R23 2.63204 -0.00007 0.00000 0.00002 0.00001 2.63205 R24 2.04268 0.00000 0.00000 -0.00004 -0.00004 2.04264 R25 2.63233 0.00016 0.00000 -0.00028 -0.00028 2.63205 A1 2.06917 0.00001 0.00000 -0.00037 -0.00038 2.06879 A2 2.09080 -0.00001 0.00000 0.00004 0.00004 2.09084 A3 2.09612 0.00000 0.00000 0.00044 0.00044 2.09656 A4 2.06844 -0.00001 0.00000 0.00037 0.00036 2.06880 A5 2.09084 0.00001 0.00000 0.00000 0.00000 2.09084 A6 2.09706 0.00000 0.00000 -0.00050 -0.00050 2.09657 A7 2.07676 0.00000 0.00000 -0.00022 -0.00022 2.07655 A8 2.10336 0.00000 0.00000 0.00167 0.00166 2.10502 A9 1.70019 0.00001 0.00000 -0.00086 -0.00086 1.69933 A10 2.02449 0.00000 0.00000 -0.00049 -0.00048 2.02401 A11 1.73589 0.00000 0.00000 0.00119 0.00119 1.73708 A12 1.64758 -0.00001 0.00000 -0.00258 -0.00259 1.64500 A13 2.07642 -0.00001 0.00000 0.00012 0.00012 2.07654 A14 2.10679 0.00000 0.00000 -0.00174 -0.00176 2.10504 A15 1.69815 0.00000 0.00000 0.00119 0.00120 1.69934 A16 2.02344 0.00001 0.00000 0.00055 0.00056 2.02400 A17 1.73825 0.00000 0.00000 -0.00123 -0.00123 1.73702 A18 1.64248 0.00000 0.00000 0.00255 0.00255 1.64503 A19 1.92229 0.00001 0.00000 0.00077 0.00079 1.92308 A20 1.88620 0.00001 0.00000 -0.00106 -0.00105 1.88515 A21 1.96901 -0.00001 0.00000 0.00019 0.00015 1.96916 A22 1.83761 0.00000 0.00000 0.00049 0.00049 1.83810 A23 1.93722 0.00001 0.00000 -0.00008 -0.00007 1.93715 A24 1.90606 -0.00001 0.00000 -0.00033 -0.00032 1.90573 A25 1.96923 0.00002 0.00000 -0.00003 -0.00007 1.96916 A26 1.88402 -0.00001 0.00000 0.00111 0.00112 1.88513 A27 1.92386 0.00000 0.00000 -0.00079 -0.00077 1.92309 A28 1.90551 0.00000 0.00000 0.00020 0.00022 1.90573 A29 1.93725 -0.00002 0.00000 -0.00011 -0.00010 1.93715 A30 1.83847 0.00001 0.00000 -0.00036 -0.00036 1.83811 A31 1.92854 -0.00001 0.00000 -0.00023 -0.00023 1.92831 A32 1.91781 0.00016 0.00000 0.00057 0.00057 1.91838 A33 1.91899 -0.00015 0.00000 -0.00060 -0.00060 1.91838 A34 1.91426 -0.00005 0.00000 -0.00131 -0.00131 1.91295 A35 1.91152 0.00010 0.00000 0.00144 0.00144 1.91296 A36 1.87188 -0.00005 0.00000 0.00015 0.00014 1.87202 A37 1.86783 -0.00001 0.00000 0.00078 0.00077 1.86860 A38 1.54293 0.00000 0.00000 0.00199 0.00199 1.54492 A39 1.78824 0.00002 0.00000 -0.00149 -0.00149 1.78676 A40 2.21785 0.00003 0.00000 -0.00005 -0.00006 2.21780 A41 1.90166 -0.00006 0.00000 -0.00027 -0.00027 1.90139 A42 2.03611 0.00002 0.00000 -0.00052 -0.00051 2.03560 A43 1.86927 0.00001 0.00000 -0.00075 -0.00077 1.86851 A44 1.54695 0.00001 0.00000 -0.00200 -0.00199 1.54495 A45 1.78463 -0.00004 0.00000 0.00206 0.00207 1.78671 A46 2.21788 -0.00003 0.00000 -0.00006 -0.00007 2.21781 A47 1.90089 0.00004 0.00000 0.00055 0.00055 1.90144 A48 2.03555 0.00000 0.00000 0.00004 0.00005 2.03559 A49 1.84835 -0.00016 0.00000 -0.00018 -0.00019 1.84816 A50 1.84652 0.00024 0.00000 0.00170 0.00169 1.84820 D1 0.00347 0.00000 0.00000 -0.00341 -0.00341 0.00006 D2 -2.89180 0.00000 0.00000 -0.00269 -0.00269 -2.89449 D3 2.89738 -0.00001 0.00000 -0.00285 -0.00284 2.89454 D4 0.00212 0.00000 0.00000 -0.00213 -0.00213 -0.00001 D5 2.98702 -0.00001 0.00000 0.00083 0.00084 2.98785 D6 -0.58139 0.00000 0.00000 -0.00185 -0.00185 -0.58324 D7 1.15014 0.00000 0.00000 0.00152 0.00152 1.15166 D8 0.09387 0.00000 0.00000 0.00033 0.00033 0.09421 D9 2.80865 0.00000 0.00000 -0.00236 -0.00235 2.80630 D10 -1.74300 0.00000 0.00000 0.00102 0.00101 -1.74199 D11 -2.98876 -0.00001 0.00000 0.00088 0.00088 -2.98788 D12 0.58474 -0.00001 0.00000 -0.00152 -0.00152 0.58322 D13 -1.15332 0.00000 0.00000 0.00169 0.00169 -1.15163 D14 -0.09440 -0.00001 0.00000 0.00024 0.00024 -0.09417 D15 -2.80409 -0.00001 0.00000 -0.00216 -0.00216 -2.80625 D16 1.74104 0.00000 0.00000 0.00105 0.00105 1.74209 D17 -0.56477 0.00000 0.00000 0.01205 0.01205 -0.55272 D18 1.54235 0.00001 0.00000 0.01304 0.01303 1.55539 D19 -2.74138 0.00001 0.00000 0.01281 0.01282 -2.72857 D20 2.99639 0.00000 0.00000 0.00968 0.00967 3.00607 D21 -1.17967 0.00001 0.00000 0.01067 0.01066 -1.16901 D22 0.81978 0.00002 0.00000 0.01044 0.01044 0.83022 D23 1.20286 0.00001 0.00000 0.00977 0.00976 1.21262 D24 -2.97320 0.00001 0.00000 0.01076 0.01075 -2.96245 D25 -0.97376 0.00002 0.00000 0.01053 0.01053 -0.96323 D26 0.99003 0.00002 0.00000 0.00605 0.00605 0.99609 D27 -3.04903 -0.00001 0.00000 0.00507 0.00507 -3.04396 D28 -1.00744 -0.00001 0.00000 0.00483 0.00483 -1.00261 D29 3.10435 0.00002 0.00000 0.00589 0.00589 3.11024 D30 -0.93471 -0.00001 0.00000 0.00491 0.00491 -0.92980 D31 1.10688 -0.00001 0.00000 0.00467 0.00467 1.11155 D32 -1.13177 0.00002 0.00000 0.00501 0.00502 -1.12675 D33 1.11235 -0.00001 0.00000 0.00403 0.00404 1.11639 D34 -3.12924 -0.00001 0.00000 0.00378 0.00379 -3.12545 D35 2.71542 0.00001 0.00000 0.01297 0.01296 2.72838 D36 -1.56896 0.00001 0.00000 0.01338 0.01338 -1.55558 D37 0.54021 0.00000 0.00000 0.01235 0.01235 0.55255 D38 -0.84068 0.00001 0.00000 0.01028 0.01028 -0.83040 D39 1.15813 0.00002 0.00000 0.01069 0.01069 1.16882 D40 -3.01589 0.00000 0.00000 0.00966 0.00966 -3.00623 D41 0.95269 0.00001 0.00000 0.01031 0.01031 0.96300 D42 2.95150 0.00002 0.00000 0.01072 0.01073 2.96222 D43 -1.22252 0.00000 0.00000 0.00969 0.00970 -1.21283 D44 -1.00252 0.00002 0.00000 0.00616 0.00616 -0.99636 D45 3.03837 -0.00001 0.00000 0.00532 0.00532 3.04369 D46 0.99683 -0.00003 0.00000 0.00551 0.00551 1.00233 D47 -3.11652 0.00003 0.00000 0.00602 0.00602 -3.11051 D48 0.92437 0.00000 0.00000 0.00518 0.00517 0.92954 D49 -1.11717 -0.00002 0.00000 0.00536 0.00536 -1.11181 D50 1.12144 0.00002 0.00000 0.00507 0.00507 1.12651 D51 -1.12085 -0.00001 0.00000 0.00423 0.00423 -1.11663 D52 3.12079 -0.00004 0.00000 0.00442 0.00441 3.12520 D53 0.01625 -0.00001 0.00000 -0.01613 -0.01613 0.00012 D54 -2.07856 -0.00001 0.00000 -0.01764 -0.01764 -2.09620 D55 2.18554 -0.00001 0.00000 -0.01727 -0.01727 2.16827 D56 -2.15078 -0.00001 0.00000 -0.01722 -0.01722 -2.16800 D57 2.03760 -0.00002 0.00000 -0.01874 -0.01873 2.01887 D58 0.01852 -0.00001 0.00000 -0.01837 -0.01837 0.00015 D59 2.11405 -0.00001 0.00000 -0.01758 -0.01758 2.09648 D60 0.01925 -0.00002 0.00000 -0.01909 -0.01909 0.00015 D61 -1.99984 -0.00001 0.00000 -0.01872 -0.01873 -2.01856 D62 1.78267 -0.00008 0.00000 0.00405 0.00405 1.78672 D63 -2.37725 -0.00002 0.00000 0.00328 0.00328 -2.37397 D64 -0.30276 0.00004 0.00000 0.00437 0.00437 -0.29839 D65 -1.78007 -0.00008 0.00000 -0.00660 -0.00660 -1.78667 D66 2.38086 -0.00004 0.00000 -0.00686 -0.00686 2.37401 D67 0.30460 0.00000 0.00000 -0.00617 -0.00617 0.29844 D68 0.00725 -0.00001 0.00000 -0.00710 -0.00710 0.00015 D69 -1.76613 -0.00001 0.00000 -0.00377 -0.00377 -1.76990 D70 1.92509 -0.00003 0.00000 -0.00484 -0.00484 1.92025 D71 1.77404 -0.00001 0.00000 -0.00382 -0.00382 1.77022 D72 0.00066 -0.00001 0.00000 -0.00049 -0.00049 0.00018 D73 -2.59130 -0.00003 0.00000 -0.00156 -0.00156 -2.59286 D74 -1.91439 -0.00001 0.00000 -0.00564 -0.00564 -1.92003 D75 2.59541 -0.00001 0.00000 -0.00231 -0.00230 2.59311 D76 0.00345 -0.00003 0.00000 -0.00338 -0.00338 0.00007 D77 -2.16562 0.00001 0.00000 0.00560 0.00561 -2.16001 D78 -0.19113 -0.00001 0.00000 0.00568 0.00568 -0.18545 D79 2.46769 -0.00001 0.00000 0.00423 0.00423 2.47191 D80 2.16023 -0.00002 0.00000 -0.00044 -0.00045 2.15979 D81 0.18609 -0.00003 0.00000 -0.00076 -0.00076 0.18533 D82 -2.47049 -0.00003 0.00000 -0.00165 -0.00164 -2.47213 Item Value Threshold Converged? Maximum Force 0.000512 0.000450 NO RMS Force 0.000064 0.000300 YES Maximum Displacement 0.032103 0.001800 NO RMS Displacement 0.006528 0.001200 NO Predicted change in Energy=-3.781453D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.785330 0.706010 1.528054 2 6 0 0.785077 -0.704625 1.528799 3 6 0 1.106011 -1.365970 0.357232 4 6 0 1.106434 1.365986 0.355758 5 1 0 0.321564 1.246344 2.348454 6 1 0 0.321127 -1.243926 2.349777 7 1 0 0.968882 -2.444337 0.305991 8 1 0 0.969663 2.444345 0.303365 9 6 0 2.114847 0.777870 -0.608875 10 1 0 1.945541 1.170430 -1.619679 11 1 0 3.110782 1.138794 -0.320682 12 6 0 2.114674 -0.779210 -0.607963 13 1 0 3.110487 -1.140009 -0.319193 14 1 0 1.945431 -1.172920 -1.618328 15 6 0 -2.579479 0.000436 0.174131 16 6 0 -0.715638 0.691688 -0.870406 17 6 0 -0.715858 -0.692205 -0.869862 18 1 0 -3.469804 0.000362 -0.479942 19 1 0 -0.385094 1.342895 -1.667311 20 1 0 -0.385384 -1.344155 -1.666187 21 1 0 -2.877646 0.000861 1.226523 22 8 0 -1.781281 -1.143915 -0.094755 23 8 0 -1.780880 1.144279 -0.095571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410635 0.000000 3 C 2.401407 1.383092 0.000000 4 C 1.383095 2.401401 2.731956 0.000000 5 H 1.086323 2.166324 3.377056 2.145034 0.000000 6 H 2.166325 1.086324 2.145035 3.377049 2.490270 7 H 3.384053 2.134395 1.088259 3.813130 4.267529 8 H 2.134397 3.384047 3.813134 1.088260 2.457159 9 C 2.517785 2.921597 2.558742 1.514363 3.490147 10 H 3.386738 3.843881 3.323599 2.155156 4.288257 11 H 3.002141 3.496810 3.279102 2.127581 3.862071 12 C 2.921575 2.517765 1.514361 2.558745 4.007308 13 H 3.496636 3.002028 2.127566 3.278994 4.537523 14 H 3.843947 3.386759 2.155164 3.323700 4.921905 15 C 3.694980 3.694925 3.934899 3.934929 3.833539 16 C 2.829438 3.155633 3.009893 2.297412 3.427024 17 C 3.155720 2.829582 2.297591 3.009824 3.897663 18 H 4.757746 4.757736 4.848278 4.848224 4.891499 19 H 3.462062 3.971997 3.695960 2.513563 4.078610 20 H 3.972016 3.462212 2.513754 3.695760 4.829886 21 H 3.742399 3.742275 4.300397 4.300545 3.611773 22 O 3.555730 3.068402 2.930879 3.852462 4.013050 23 O 3.068170 3.555440 3.852339 2.930773 3.225515 6 7 8 9 10 6 H 0.000000 7 H 2.457161 0.000000 8 H 4.267522 4.888683 0.000000 9 C 4.007332 3.540175 2.218280 0.000000 10 H 4.921831 4.210535 2.504655 1.097494 0.000000 11 H 4.537717 4.221289 2.584238 1.097819 1.745331 12 C 3.490129 2.218287 3.540180 1.557081 2.203014 13 H 3.861960 2.584299 4.221173 2.180247 2.895944 14 H 4.288271 2.504626 4.210658 2.203017 2.343351 15 C 3.833456 4.311052 4.311126 4.822261 5.006241 16 C 3.897571 3.749156 2.699961 2.843848 2.805794 17 C 3.427216 2.700175 3.749052 3.200332 3.333869 18 H 4.891494 5.127980 5.127913 5.639988 5.656326 19 H 4.829844 4.479989 2.632893 2.772949 2.337493 20 H 4.078869 2.633234 4.479734 3.445585 3.429068 21 H 3.611557 4.649963 4.650229 5.375631 5.721179 22 O 3.225811 3.068402 4.538921 4.374630 4.644436 23 O 4.012689 4.538789 3.068356 3.946444 4.026140 11 12 13 14 15 11 H 0.000000 12 C 2.180253 0.000000 13 H 2.278803 1.097820 0.000000 14 H 2.895851 1.097492 1.745334 0.000000 15 C 5.824068 4.822301 5.824062 5.006444 0.000000 16 C 3.891477 3.200482 4.277638 3.334283 2.245615 17 C 4.277538 2.843954 3.891617 2.806020 2.245608 18 H 6.680232 5.640081 6.680308 5.656614 1.104757 19 H 3.751828 3.445923 4.494588 3.429734 3.163610 20 H 4.494284 2.772957 3.751958 2.337587 3.163660 21 H 6.288879 5.375603 6.288765 5.721277 1.093816 22 O 5.403154 3.946499 4.896916 4.026226 1.420901 23 O 4.896841 4.374665 5.403096 4.644738 1.420872 16 17 18 19 20 16 C 0.000000 17 C 1.383893 0.000000 18 H 2.866326 2.866340 0.000000 19 H 1.080920 2.210648 3.567587 0.000000 20 H 2.210653 1.080918 3.567709 2.687050 0.000000 21 H 3.090086 3.090064 1.806287 4.048228 4.048235 22 O 2.259793 1.392823 2.075777 3.256761 2.111402 23 O 1.392820 2.259750 2.075754 2.111406 3.256769 21 22 23 21 H 0.000000 22 O 2.063566 0.000000 23 O 2.063548 2.288194 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 0.813628 0.705487 1.466469 2 6 0 0.813584 -0.705148 1.466631 3 6 0 1.101462 -1.365960 0.286208 4 6 0 1.101477 1.365996 0.285866 5 1 0 0.373095 1.245414 2.299840 6 1 0 0.373028 -1.244856 2.300133 7 1 0 0.963087 -2.444327 0.238401 8 1 0 0.963141 2.444357 0.237799 9 6 0 2.082382 0.778427 -0.707050 10 1 0 1.884604 1.171380 -1.712517 11 1 0 3.085996 1.139375 -0.446889 12 6 0 2.082443 -0.778654 -0.706785 13 1 0 3.086048 -1.139428 -0.446346 14 1 0 1.884845 -1.171970 -1.712144 15 6 0 -2.587908 -0.000015 0.207619 16 6 0 -0.754338 0.691941 -0.888742 17 6 0 -0.754357 -0.691952 -0.888771 18 1 0 -3.496312 0.000052 -0.421102 19 1 0 -0.446471 1.343526 -1.694374 20 1 0 -0.446370 -1.343524 -1.694366 21 1 0 -2.856297 -0.000069 1.267996 22 8 0 -1.797451 -1.144138 -0.084135 23 8 0 -1.797379 1.144056 -0.084004 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9546873 0.9994674 0.9277330 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.2802240697 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.02D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "H:\Comp Labs Y3\Exercises\endo3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001396 0.000043 -0.000317 Ang= -0.16 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=329173426. 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) = -500.508383900 A.U. after 9 cycles NFock= 9 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 -0.000000159 0.000002876 0.000000777 2 6 -0.000000907 -0.000003401 -0.000001206 3 6 0.000000119 0.000003074 0.000000285 4 6 -0.000001024 -0.000002079 0.000000421 5 1 0.000000495 0.000000004 -0.000000672 6 1 -0.000000556 0.000000081 -0.000001150 7 1 0.000000184 -0.000000243 0.000000991 8 1 0.000001818 0.000000427 0.000002547 9 6 -0.000002690 0.000011443 -0.000001385 10 1 -0.000001162 0.000001585 0.000000054 11 1 -0.000001845 0.000002785 -0.000002352 12 6 -0.000002833 -0.000011263 0.000000453 13 1 -0.000001332 -0.000003203 -0.000002828 14 1 -0.000001336 -0.000000865 0.000000178 15 6 -0.000006677 -0.000007524 0.000009549 16 6 0.000005791 -0.000008734 -0.000013965 17 6 0.000006739 0.000000486 -0.000012862 18 1 -0.000001253 -0.000001839 0.000001757 19 1 0.000001797 -0.000002873 -0.000002881 20 1 0.000000857 0.000001998 -0.000002154 21 1 -0.000003423 0.000000205 0.000005020 22 8 0.000004535 0.000013356 0.000008716 23 8 0.000002861 0.000003702 0.000010709 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013965 RMS 0.000004760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014216 RMS 0.000003153 Search for a saddle point. Step number 19 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 11 12 13 15 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03879 0.00051 0.00218 0.00357 0.00522 Eigenvalues --- 0.01339 0.01434 0.01495 0.01598 0.02279 Eigenvalues --- 0.02433 0.02515 0.02775 0.03167 0.03517 Eigenvalues --- 0.03611 0.03985 0.04262 0.04649 0.05100 Eigenvalues --- 0.05139 0.05409 0.06857 0.07107 0.07360 Eigenvalues --- 0.07370 0.07843 0.08407 0.09091 0.09522 Eigenvalues --- 0.09923 0.10120 0.10482 0.11009 0.11678 Eigenvalues --- 0.11715 0.12620 0.14484 0.18536 0.18890 Eigenvalues --- 0.23595 0.25305 0.25726 0.25854 0.28485 Eigenvalues --- 0.29324 0.29740 0.30245 0.31294 0.31688 Eigenvalues --- 0.31823 0.32576 0.33729 0.35079 0.35083 Eigenvalues --- 0.35791 0.35867 0.37370 0.38572 0.38932 Eigenvalues --- 0.41376 0.41461 0.43665 Eigenvectors required to have negative eigenvalues: R8 R11 D75 D73 D82 1 0.56262 0.56128 0.17534 -0.17239 -0.15414 D79 R21 D12 D6 D17 1 0.15174 -0.12375 -0.11828 0.11773 0.11294 RFO step: Lambda0=1.853795589D-11 Lambda=-1.59451794D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00017290 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 2.66571 0.00000 0.00000 0.00000 0.00000 2.66572 R2 2.61367 0.00000 0.00000 -0.00001 -0.00001 2.61367 R3 2.05285 0.00000 0.00000 0.00000 0.00000 2.05285 R4 2.61367 0.00000 0.00000 0.00000 0.00000 2.61366 R5 2.05285 0.00000 0.00000 0.00000 0.00000 2.05285 R6 2.05651 0.00000 0.00000 0.00000 0.00000 2.05651 R7 2.86173 0.00000 0.00000 -0.00001 -0.00001 2.86172 R8 4.34182 -0.00001 0.00000 -0.00014 -0.00014 4.34168 R9 2.05651 0.00000 0.00000 0.00000 0.00000 2.05651 R10 2.86173 0.00000 0.00000 -0.00001 -0.00001 2.86172 R11 4.34148 0.00000 0.00000 0.00000 0.00000 4.34148 R12 2.07396 0.00000 0.00000 -0.00001 -0.00001 2.07396 R13 2.07458 0.00000 0.00000 0.00000 0.00000 2.07458 R14 2.94246 0.00001 0.00000 0.00004 0.00004 2.94250 R15 2.07458 0.00000 0.00000 0.00000 0.00000 2.07458 R16 2.07396 0.00000 0.00000 0.00000 0.00000 2.07396 R17 2.08769 0.00000 0.00000 0.00001 0.00001 2.08770 R18 2.06701 0.00000 0.00000 0.00001 0.00001 2.06702 R19 2.68511 0.00000 0.00000 -0.00005 -0.00005 2.68506 R20 2.68506 0.00001 0.00000 0.00004 0.00004 2.68510 R21 2.61518 -0.00001 0.00000 -0.00001 -0.00001 2.61517 R22 2.04264 0.00000 0.00000 0.00000 0.00000 2.04265 R23 2.63205 0.00001 0.00000 0.00006 0.00006 2.63210 R24 2.04264 0.00000 0.00000 0.00000 0.00000 2.04264 R25 2.63205 0.00000 0.00000 0.00003 0.00003 2.63208 A1 2.06879 0.00000 0.00000 0.00000 0.00000 2.06879 A2 2.09084 0.00000 0.00000 0.00000 0.00000 2.09085 A3 2.09656 0.00000 0.00000 0.00000 0.00000 2.09656 A4 2.06880 0.00000 0.00000 0.00000 0.00000 2.06880 A5 2.09084 0.00000 0.00000 0.00000 0.00000 2.09084 A6 2.09657 0.00000 0.00000 -0.00001 -0.00001 2.09655 A7 2.07655 0.00000 0.00000 -0.00002 -0.00002 2.07652 A8 2.10502 0.00000 0.00000 0.00006 0.00006 2.10507 A9 1.69933 0.00000 0.00000 -0.00005 -0.00005 1.69928 A10 2.02401 0.00000 0.00000 -0.00001 -0.00001 2.02400 A11 1.73708 0.00000 0.00000 0.00002 0.00002 1.73709 A12 1.64500 0.00000 0.00000 -0.00001 -0.00001 1.64498 A13 2.07654 0.00000 0.00000 -0.00002 -0.00002 2.07653 A14 2.10504 0.00000 0.00000 -0.00001 -0.00001 2.10503 A15 1.69934 0.00000 0.00000 -0.00002 -0.00002 1.69933 A16 2.02400 0.00000 0.00000 0.00001 0.00001 2.02401 A17 1.73702 0.00000 0.00000 0.00002 0.00002 1.73705 A18 1.64503 0.00000 0.00000 0.00003 0.00003 1.64506 A19 1.92308 0.00000 0.00000 0.00000 0.00000 1.92308 A20 1.88515 0.00000 0.00000 -0.00002 -0.00002 1.88514 A21 1.96916 0.00000 0.00000 -0.00001 -0.00001 1.96915 A22 1.83810 0.00000 0.00000 0.00000 0.00000 1.83810 A23 1.93715 0.00000 0.00000 0.00000 0.00000 1.93715 A24 1.90573 0.00000 0.00000 0.00002 0.00002 1.90575 A25 1.96916 0.00000 0.00000 -0.00001 -0.00001 1.96915 A26 1.88513 0.00000 0.00000 0.00003 0.00003 1.88516 A27 1.92309 0.00000 0.00000 -0.00003 -0.00003 1.92306 A28 1.90573 0.00000 0.00000 0.00002 0.00002 1.90575 A29 1.93715 0.00000 0.00000 0.00000 0.00000 1.93715 A30 1.83811 0.00000 0.00000 -0.00002 -0.00002 1.83809 A31 1.92831 0.00000 0.00000 0.00000 0.00000 1.92831 A32 1.91838 0.00000 0.00000 0.00000 0.00000 1.91838 A33 1.91838 0.00000 0.00000 0.00001 0.00001 1.91839 A34 1.91295 0.00000 0.00000 0.00004 0.00004 1.91298 A35 1.91296 0.00000 0.00000 0.00000 0.00000 1.91296 A36 1.87202 -0.00001 0.00000 -0.00004 -0.00004 1.87198 A37 1.86860 0.00000 0.00000 -0.00002 -0.00002 1.86858 A38 1.54492 0.00000 0.00000 0.00012 0.00012 1.54504 A39 1.78676 -0.00001 0.00000 -0.00020 -0.00020 1.78656 A40 2.21780 0.00000 0.00000 -0.00001 -0.00001 2.21778 A41 1.90139 0.00000 0.00000 0.00001 0.00001 1.90140 A42 2.03560 0.00000 0.00000 0.00004 0.00004 2.03564 A43 1.86851 0.00000 0.00000 0.00003 0.00003 1.86853 A44 1.54495 0.00000 0.00000 0.00004 0.00004 1.54500 A45 1.78671 -0.00001 0.00000 -0.00009 -0.00009 1.78661 A46 2.21781 0.00000 0.00000 0.00000 0.00000 2.21781 A47 1.90144 0.00000 0.00000 -0.00005 -0.00005 1.90139 A48 2.03559 0.00000 0.00000 0.00006 0.00006 2.03565 A49 1.84816 0.00001 0.00000 0.00002 0.00002 1.84818 A50 1.84820 0.00000 0.00000 -0.00004 -0.00004 1.84816 D1 0.00006 0.00000 0.00000 -0.00009 -0.00009 -0.00003 D2 -2.89449 0.00000 0.00000 -0.00002 -0.00002 -2.89451 D3 2.89454 0.00000 0.00000 -0.00008 -0.00008 2.89446 D4 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00003 D5 2.98785 0.00000 0.00000 0.00004 0.00004 2.98790 D6 -0.58324 0.00000 0.00000 0.00001 0.00001 -0.58324 D7 1.15166 0.00000 0.00000 0.00003 0.00003 1.15169 D8 0.09421 0.00000 0.00000 0.00003 0.00003 0.09424 D9 2.80630 0.00000 0.00000 0.00000 0.00000 2.80630 D10 -1.74199 0.00000 0.00000 0.00002 0.00002 -1.74197 D11 -2.98788 0.00000 0.00000 0.00002 0.00002 -2.98786 D12 0.58322 0.00000 0.00000 -0.00004 -0.00004 0.58318 D13 -1.15163 0.00000 0.00000 0.00000 0.00000 -1.15163 D14 -0.09417 0.00000 0.00000 -0.00005 -0.00005 -0.09421 D15 -2.80625 0.00000 0.00000 -0.00010 -0.00010 -2.80635 D16 1.74209 0.00000 0.00000 -0.00007 -0.00007 1.74203 D17 -0.55272 0.00000 0.00000 0.00026 0.00026 -0.55247 D18 1.55539 0.00000 0.00000 0.00030 0.00030 1.55569 D19 -2.72857 0.00000 0.00000 0.00028 0.00028 -2.72829 D20 3.00607 0.00000 0.00000 0.00020 0.00020 3.00627 D21 -1.16901 0.00000 0.00000 0.00025 0.00025 -1.16876 D22 0.83022 0.00000 0.00000 0.00023 0.00023 0.83045 D23 1.21262 0.00000 0.00000 0.00020 0.00020 1.21281 D24 -2.96245 0.00000 0.00000 0.00024 0.00024 -2.96222 D25 -0.96323 0.00000 0.00000 0.00022 0.00022 -0.96301 D26 0.99609 0.00000 0.00000 0.00021 0.00021 0.99630 D27 -3.04396 0.00000 0.00000 0.00024 0.00024 -3.04372 D28 -1.00261 0.00000 0.00000 0.00030 0.00030 -1.00231 D29 3.11024 0.00000 0.00000 0.00018 0.00018 3.11042 D30 -0.92980 0.00000 0.00000 0.00020 0.00020 -0.92960 D31 1.11155 0.00000 0.00000 0.00026 0.00026 1.11181 D32 -1.12675 0.00000 0.00000 0.00017 0.00017 -1.12659 D33 1.11639 0.00000 0.00000 0.00019 0.00019 1.11658 D34 -3.12545 0.00000 0.00000 0.00025 0.00025 -3.12520 D35 2.72838 0.00000 0.00000 0.00021 0.00021 2.72859 D36 -1.55558 0.00000 0.00000 0.00021 0.00021 -1.55538 D37 0.55255 0.00000 0.00000 0.00021 0.00021 0.55277 D38 -0.83040 0.00000 0.00000 0.00017 0.00017 -0.83023 D39 1.16882 0.00000 0.00000 0.00016 0.00016 1.16899 D40 -3.00623 0.00000 0.00000 0.00017 0.00017 -3.00606 D41 0.96300 0.00000 0.00000 0.00021 0.00021 0.96321 D42 2.96222 0.00000 0.00000 0.00021 0.00021 2.96243 D43 -1.21283 0.00000 0.00000 0.00021 0.00021 -1.21261 D44 -0.99636 0.00000 0.00000 0.00018 0.00018 -0.99618 D45 3.04369 0.00000 0.00000 0.00015 0.00015 3.04384 D46 1.00233 0.00000 0.00000 0.00010 0.00010 1.00243 D47 -3.11051 0.00000 0.00000 0.00020 0.00020 -3.11031 D48 0.92954 0.00000 0.00000 0.00017 0.00017 0.92971 D49 -1.11181 0.00000 0.00000 0.00012 0.00012 -1.11169 D50 1.12651 0.00000 0.00000 0.00018 0.00018 1.12669 D51 -1.11663 0.00000 0.00000 0.00015 0.00015 -1.11648 D52 3.12520 0.00000 0.00000 0.00009 0.00009 3.12530 D53 0.00012 0.00000 0.00000 -0.00032 -0.00032 -0.00019 D54 -2.09620 0.00000 0.00000 -0.00036 -0.00036 -2.09656 D55 2.16827 0.00000 0.00000 -0.00036 -0.00036 2.16791 D56 -2.16800 0.00000 0.00000 -0.00032 -0.00032 -2.16831 D57 2.01887 0.00000 0.00000 -0.00036 -0.00036 2.01850 D58 0.00015 0.00000 0.00000 -0.00036 -0.00036 -0.00021 D59 2.09648 0.00000 0.00000 -0.00033 -0.00033 2.09615 D60 0.00015 0.00000 0.00000 -0.00038 -0.00038 -0.00022 D61 -2.01856 0.00000 0.00000 -0.00037 -0.00037 -2.01894 D62 1.78672 0.00000 0.00000 -0.00035 -0.00035 1.78637 D63 -2.37397 0.00000 0.00000 -0.00033 -0.00033 -2.37430 D64 -0.29839 0.00000 0.00000 -0.00033 -0.00033 -0.29872 D65 -1.78667 0.00000 0.00000 0.00029 0.00029 -1.78638 D66 2.37401 0.00000 0.00000 0.00028 0.00028 2.37429 D67 0.29844 0.00000 0.00000 0.00026 0.00026 0.29870 D68 0.00015 0.00000 0.00000 -0.00022 -0.00022 -0.00007 D69 -1.76990 0.00000 0.00000 -0.00030 -0.00030 -1.77020 D70 1.92025 -0.00001 0.00000 -0.00034 -0.00034 1.91991 D71 1.77022 0.00000 0.00000 -0.00008 -0.00008 1.77014 D72 0.00018 0.00000 0.00000 -0.00016 -0.00016 0.00002 D73 -2.59286 0.00000 0.00000 -0.00019 -0.00019 -2.59306 D74 -1.92003 0.00001 0.00000 0.00001 0.00001 -1.92002 D75 2.59311 0.00000 0.00000 -0.00007 -0.00007 2.59303 D76 0.00007 0.00000 0.00000 -0.00011 -0.00011 -0.00004 D77 -2.16001 0.00000 0.00000 0.00001 0.00001 -2.16000 D78 -0.18545 0.00000 0.00000 -0.00010 -0.00010 -0.18554 D79 2.47191 0.00000 0.00000 -0.00004 -0.00004 2.47188 D80 2.15979 0.00000 0.00000 0.00024 0.00024 2.16003 D81 0.18533 0.00000 0.00000 0.00027 0.00027 0.18561 D82 -2.47213 0.00000 0.00000 0.00026 0.00026 -2.47187 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000784 0.001800 YES RMS Displacement 0.000173 0.001200 YES Predicted change in Energy=-7.963383D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4106 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3831 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0863 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3831 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0863 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0883 -DE/DX = 0.0 ! ! R7 R(3,12) 1.5144 -DE/DX = 0.0 ! ! R8 R(3,17) 2.2976 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0883 -DE/DX = 0.0 ! ! R10 R(4,9) 1.5144 -DE/DX = 0.0 ! ! R11 R(4,16) 2.2974 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0975 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0978 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5571 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0978 -DE/DX = 0.0 ! ! R16 R(12,14) 1.0975 -DE/DX = 0.0 ! ! R17 R(15,18) 1.1048 -DE/DX = 0.0 ! ! R18 R(15,21) 1.0938 -DE/DX = 0.0 ! ! R19 R(15,22) 1.4209 -DE/DX = 0.0 ! ! R20 R(15,23) 1.4209 -DE/DX = 0.0 ! ! R21 R(16,17) 1.3839 -DE/DX = 0.0 ! ! R22 R(16,19) 1.0809 -DE/DX = 0.0 ! ! R23 R(16,23) 1.3928 -DE/DX = 0.0 ! ! R24 R(17,20) 1.0809 -DE/DX = 0.0 ! ! R25 R(17,22) 1.3928 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.5329 -DE/DX = 0.0 ! ! A2 A(2,1,5) 119.7966 -DE/DX = 0.0 ! ! A3 A(4,1,5) 120.1241 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.5336 -DE/DX = 0.0 ! ! A5 A(1,2,6) 119.7965 -DE/DX = 0.0 ! ! A6 A(3,2,6) 120.1244 -DE/DX = 0.0 ! ! A7 A(2,3,7) 118.9773 -DE/DX = 0.0 ! ! A8 A(2,3,12) 120.6085 -DE/DX = 0.0 ! ! A9 A(2,3,17) 97.3645 -DE/DX = 0.0 ! ! A10 A(7,3,12) 115.9675 -DE/DX = 0.0 ! ! A11 A(7,3,17) 99.5273 -DE/DX = 0.0 ! ! A12 A(12,3,17) 94.2513 -DE/DX = 0.0 ! ! A13 A(1,4,8) 118.9771 -DE/DX = 0.0 ! ! A14 A(1,4,9) 120.6097 -DE/DX = 0.0 ! ! A15 A(1,4,16) 97.365 -DE/DX = 0.0 ! ! A16 A(8,4,9) 115.9666 -DE/DX = 0.0 ! ! A17 A(8,4,16) 99.5242 -DE/DX = 0.0 ! ! A18 A(9,4,16) 94.2534 -DE/DX = 0.0 ! ! A19 A(4,9,10) 110.1841 -DE/DX = 0.0 ! ! A20 A(4,9,11) 108.0112 -DE/DX = 0.0 ! ! A21 A(4,9,12) 112.8246 -DE/DX = 0.0 ! ! A22 A(10,9,11) 105.3154 -DE/DX = 0.0 ! ! A23 A(10,9,12) 110.9903 -DE/DX = 0.0 ! ! A24 A(11,9,12) 109.1906 -DE/DX = 0.0 ! ! A25 A(3,12,9) 112.8246 -DE/DX = 0.0 ! ! A26 A(3,12,13) 108.0101 -DE/DX = 0.0 ! ! A27 A(3,12,14) 110.185 -DE/DX = 0.0 ! ! A28 A(9,12,13) 109.1901 -DE/DX = 0.0 ! ! A29 A(9,12,14) 110.9906 -DE/DX = 0.0 ! ! A30 A(13,12,14) 105.3158 -DE/DX = 0.0 ! ! A31 A(18,15,21) 110.484 -DE/DX = 0.0 ! ! A32 A(18,15,22) 109.9151 -DE/DX = 0.0 ! ! A33 A(18,15,23) 109.9153 -DE/DX = 0.0 ! ! A34 A(21,15,22) 109.6038 -DE/DX = 0.0 ! ! A35 A(21,15,23) 109.6044 -DE/DX = 0.0 ! ! A36 A(22,15,23) 107.2591 -DE/DX = 0.0 ! ! A37 A(4,16,17) 107.0628 -DE/DX = 0.0 ! ! A38 A(4,16,19) 88.5175 -DE/DX = 0.0 ! ! A39 A(4,16,23) 102.3736 -DE/DX = 0.0 ! ! A40 A(17,16,19) 127.0704 -DE/DX = 0.0 ! ! A41 A(17,16,23) 108.9417 -DE/DX = 0.0 ! ! A42 A(19,16,23) 116.6313 -DE/DX = 0.0 ! ! A43 A(3,17,16) 107.0576 -DE/DX = 0.0 ! ! A44 A(3,17,20) 88.5193 -DE/DX = 0.0 ! ! A45 A(3,17,22) 102.3707 -DE/DX = 0.0 ! ! A46 A(16,17,20) 127.0711 -DE/DX = 0.0 ! ! A47 A(16,17,22) 108.9446 -DE/DX = 0.0 ! ! A48 A(20,17,22) 116.6308 -DE/DX = 0.0 ! ! A49 A(15,22,17) 105.892 -DE/DX = 0.0 ! ! A50 A(15,23,16) 105.8943 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 0.0034 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) -165.8422 -DE/DX = 0.0 ! ! D3 D(5,1,2,3) 165.8449 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) -0.0007 -DE/DX = 0.0 ! ! D5 D(2,1,4,8) 171.1914 -DE/DX = 0.0 ! ! D6 D(2,1,4,9) -33.4172 -DE/DX = 0.0 ! ! D7 D(2,1,4,16) 65.985 -DE/DX = 0.0 ! ! D8 D(5,1,4,8) 5.3976 -DE/DX = 0.0 ! ! D9 D(5,1,4,9) 160.789 -DE/DX = 0.0 ! ! D10 D(5,1,4,16) -99.8087 -DE/DX = 0.0 ! ! D11 D(1,2,3,7) -171.1931 -DE/DX = 0.0 ! ! D12 D(1,2,3,12) 33.4158 -DE/DX = 0.0 ! ! D13 D(1,2,3,17) -65.9833 -DE/DX = 0.0 ! ! D14 D(6,2,3,7) -5.3953 -DE/DX = 0.0 ! ! D15 D(6,2,3,12) -160.7864 -DE/DX = 0.0 ! ! D16 D(6,2,3,17) 99.8145 -DE/DX = 0.0 ! ! D17 D(2,3,12,9) -31.6687 -DE/DX = 0.0 ! ! D18 D(2,3,12,13) 89.1173 -DE/DX = 0.0 ! ! D19 D(2,3,12,14) -156.3354 -DE/DX = 0.0 ! ! D20 D(7,3,12,9) 172.2349 -DE/DX = 0.0 ! ! D21 D(7,3,12,13) -66.9791 -DE/DX = 0.0 ! ! D22 D(7,3,12,14) 47.5682 -DE/DX = 0.0 ! ! D23 D(17,3,12,9) 69.4779 -DE/DX = 0.0 ! ! D24 D(17,3,12,13) -169.7361 -DE/DX = 0.0 ! ! D25 D(17,3,12,14) -55.1888 -DE/DX = 0.0 ! ! D26 D(2,3,17,16) 57.0715 -DE/DX = 0.0 ! ! D27 D(2,3,17,20) -174.406 -DE/DX = 0.0 ! ! D28 D(2,3,17,22) -57.4453 -DE/DX = 0.0 ! ! D29 D(7,3,17,16) 178.2038 -DE/DX = 0.0 ! ! D30 D(7,3,17,20) -53.2736 -DE/DX = 0.0 ! ! D31 D(7,3,17,22) 63.687 -DE/DX = 0.0 ! ! D32 D(12,3,17,16) -64.5583 -DE/DX = 0.0 ! ! D33 D(12,3,17,20) 63.9642 -DE/DX = 0.0 ! ! D34 D(12,3,17,22) -179.0751 -DE/DX = 0.0 ! ! D35 D(1,4,9,10) 156.3246 -DE/DX = 0.0 ! ! D36 D(1,4,9,11) -89.1283 -DE/DX = 0.0 ! ! D37 D(1,4,9,12) 31.659 -DE/DX = 0.0 ! ! D38 D(8,4,9,10) -47.5785 -DE/DX = 0.0 ! ! D39 D(8,4,9,11) 66.9686 -DE/DX = 0.0 ! ! D40 D(8,4,9,12) -172.2441 -DE/DX = 0.0 ! ! D41 D(16,4,9,10) 55.1758 -DE/DX = 0.0 ! ! D42 D(16,4,9,11) 169.7229 -DE/DX = 0.0 ! ! D43 D(16,4,9,12) -69.4898 -DE/DX = 0.0 ! ! D44 D(1,4,16,17) -57.0874 -DE/DX = 0.0 ! ! D45 D(1,4,16,19) 174.3905 -DE/DX = 0.0 ! ! D46 D(1,4,16,23) 57.4295 -DE/DX = 0.0 ! ! D47 D(8,4,16,17) -178.2189 -DE/DX = 0.0 ! ! D48 D(8,4,16,19) 53.2589 -DE/DX = 0.0 ! ! D49 D(8,4,16,23) -63.702 -DE/DX = 0.0 ! ! D50 D(9,4,16,17) 64.5442 -DE/DX = 0.0 ! ! D51 D(9,4,16,19) -63.978 -DE/DX = 0.0 ! ! D52 D(9,4,16,23) 179.061 -DE/DX = 0.0 ! ! D53 D(4,9,12,3) 0.0071 -DE/DX = 0.0 ! ! D54 D(4,9,12,13) -120.1033 -DE/DX = 0.0 ! ! D55 D(4,9,12,14) 124.2326 -DE/DX = 0.0 ! ! D56 D(10,9,12,3) -124.217 -DE/DX = 0.0 ! ! D57 D(10,9,12,13) 115.6726 -DE/DX = 0.0 ! ! D58 D(10,9,12,14) 0.0085 -DE/DX = 0.0 ! ! D59 D(11,9,12,3) 120.1192 -DE/DX = 0.0 ! ! D60 D(11,9,12,13) 0.0088 -DE/DX = 0.0 ! ! D61 D(11,9,12,14) -115.6552 -DE/DX = 0.0 ! ! D62 D(18,15,22,17) 102.3714 -DE/DX = 0.0 ! ! D63 D(21,15,22,17) -136.0182 -DE/DX = 0.0 ! ! D64 D(23,15,22,17) -17.0965 -DE/DX = 0.0 ! ! D65 D(18,15,23,16) -102.3686 -DE/DX = 0.0 ! ! D66 D(21,15,23,16) 136.0206 -DE/DX = 0.0 ! ! D67 D(22,15,23,16) 17.0993 -DE/DX = 0.0 ! ! D68 D(4,16,17,3) 0.0085 -DE/DX = 0.0 ! ! D69 D(4,16,17,20) -101.4077 -DE/DX = 0.0 ! ! D70 D(4,16,17,22) 110.0222 -DE/DX = 0.0 ! ! D71 D(19,16,17,3) 101.4263 -DE/DX = 0.0 ! ! D72 D(19,16,17,20) 0.0101 -DE/DX = 0.0 ! ! D73 D(19,16,17,22) -148.56 -DE/DX = 0.0 ! ! D74 D(23,16,17,3) -110.0098 -DE/DX = 0.0 ! ! D75 D(23,16,17,20) 148.574 -DE/DX = 0.0 ! ! D76 D(23,16,17,22) 0.0039 -DE/DX = 0.0 ! ! D77 D(4,16,23,15) -123.7594 -DE/DX = 0.0 ! ! D78 D(17,16,23,15) -10.6253 -DE/DX = 0.0 ! ! D79 D(19,16,23,15) 141.6303 -DE/DX = 0.0 ! ! D80 D(3,17,22,15) 123.7467 -DE/DX = 0.0 ! ! D81 D(16,17,22,15) 10.6187 -DE/DX = 0.0 ! ! D82 D(20,17,22,15) -141.6426 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.785330 0.706010 1.528054 2 6 0 0.785077 -0.704625 1.528799 3 6 0 1.106011 -1.365970 0.357232 4 6 0 1.106434 1.365986 0.355758 5 1 0 0.321564 1.246344 2.348454 6 1 0 0.321127 -1.243926 2.349777 7 1 0 0.968882 -2.444337 0.305991 8 1 0 0.969663 2.444345 0.303365 9 6 0 2.114847 0.777870 -0.608875 10 1 0 1.945541 1.170430 -1.619679 11 1 0 3.110782 1.138794 -0.320682 12 6 0 2.114674 -0.779210 -0.607963 13 1 0 3.110487 -1.140009 -0.319193 14 1 0 1.945431 -1.172920 -1.618328 15 6 0 -2.579479 0.000436 0.174131 16 6 0 -0.715638 0.691688 -0.870406 17 6 0 -0.715858 -0.692205 -0.869862 18 1 0 -3.469804 0.000362 -0.479942 19 1 0 -0.385094 1.342895 -1.667311 20 1 0 -0.385384 -1.344155 -1.666187 21 1 0 -2.877646 0.000861 1.226523 22 8 0 -1.781281 -1.143915 -0.094755 23 8 0 -1.780880 1.144279 -0.095571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410635 0.000000 3 C 2.401407 1.383092 0.000000 4 C 1.383095 2.401401 2.731956 0.000000 5 H 1.086323 2.166324 3.377056 2.145034 0.000000 6 H 2.166325 1.086324 2.145035 3.377049 2.490270 7 H 3.384053 2.134395 1.088259 3.813130 4.267529 8 H 2.134397 3.384047 3.813134 1.088260 2.457159 9 C 2.517785 2.921597 2.558742 1.514363 3.490147 10 H 3.386738 3.843881 3.323599 2.155156 4.288257 11 H 3.002141 3.496810 3.279102 2.127581 3.862071 12 C 2.921575 2.517765 1.514361 2.558745 4.007308 13 H 3.496636 3.002028 2.127566 3.278994 4.537523 14 H 3.843947 3.386759 2.155164 3.323700 4.921905 15 C 3.694980 3.694925 3.934899 3.934929 3.833539 16 C 2.829438 3.155633 3.009893 2.297412 3.427024 17 C 3.155720 2.829582 2.297591 3.009824 3.897663 18 H 4.757746 4.757736 4.848278 4.848224 4.891499 19 H 3.462062 3.971997 3.695960 2.513563 4.078610 20 H 3.972016 3.462212 2.513754 3.695760 4.829886 21 H 3.742399 3.742275 4.300397 4.300545 3.611773 22 O 3.555730 3.068402 2.930879 3.852462 4.013050 23 O 3.068170 3.555440 3.852339 2.930773 3.225515 6 7 8 9 10 6 H 0.000000 7 H 2.457161 0.000000 8 H 4.267522 4.888683 0.000000 9 C 4.007332 3.540175 2.218280 0.000000 10 H 4.921831 4.210535 2.504655 1.097494 0.000000 11 H 4.537717 4.221289 2.584238 1.097819 1.745331 12 C 3.490129 2.218287 3.540180 1.557081 2.203014 13 H 3.861960 2.584299 4.221173 2.180247 2.895944 14 H 4.288271 2.504626 4.210658 2.203017 2.343351 15 C 3.833456 4.311052 4.311126 4.822261 5.006241 16 C 3.897571 3.749156 2.699961 2.843848 2.805794 17 C 3.427216 2.700175 3.749052 3.200332 3.333869 18 H 4.891494 5.127980 5.127913 5.639988 5.656326 19 H 4.829844 4.479989 2.632893 2.772949 2.337493 20 H 4.078869 2.633234 4.479734 3.445585 3.429068 21 H 3.611557 4.649963 4.650229 5.375631 5.721179 22 O 3.225811 3.068402 4.538921 4.374630 4.644436 23 O 4.012689 4.538789 3.068356 3.946444 4.026140 11 12 13 14 15 11 H 0.000000 12 C 2.180253 0.000000 13 H 2.278803 1.097820 0.000000 14 H 2.895851 1.097492 1.745334 0.000000 15 C 5.824068 4.822301 5.824062 5.006444 0.000000 16 C 3.891477 3.200482 4.277638 3.334283 2.245615 17 C 4.277538 2.843954 3.891617 2.806020 2.245608 18 H 6.680232 5.640081 6.680308 5.656614 1.104757 19 H 3.751828 3.445923 4.494588 3.429734 3.163610 20 H 4.494284 2.772957 3.751958 2.337587 3.163660 21 H 6.288879 5.375603 6.288765 5.721277 1.093816 22 O 5.403154 3.946499 4.896916 4.026226 1.420901 23 O 4.896841 4.374665 5.403096 4.644738 1.420872 16 17 18 19 20 16 C 0.000000 17 C 1.383893 0.000000 18 H 2.866326 2.866340 0.000000 19 H 1.080920 2.210648 3.567587 0.000000 20 H 2.210653 1.080918 3.567709 2.687050 0.000000 21 H 3.090086 3.090064 1.806287 4.048228 4.048235 22 O 2.259793 1.392823 2.075777 3.256761 2.111402 23 O 1.392820 2.259750 2.075754 2.111406 3.256769 21 22 23 21 H 0.000000 22 O 2.063566 0.000000 23 O 2.063548 2.288194 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 0.813628 0.705487 1.466469 2 6 0 0.813584 -0.705148 1.466631 3 6 0 1.101462 -1.365960 0.286208 4 6 0 1.101477 1.365996 0.285866 5 1 0 0.373095 1.245414 2.299840 6 1 0 0.373028 -1.244856 2.300133 7 1 0 0.963087 -2.444327 0.238401 8 1 0 0.963141 2.444357 0.237799 9 6 0 2.082382 0.778427 -0.707050 10 1 0 1.884604 1.171380 -1.712517 11 1 0 3.085996 1.139375 -0.446889 12 6 0 2.082443 -0.778654 -0.706785 13 1 0 3.086048 -1.139428 -0.446346 14 1 0 1.884845 -1.171970 -1.712144 15 6 0 -2.587908 -0.000015 0.207619 16 6 0 -0.754338 0.691941 -0.888742 17 6 0 -0.754357 -0.691952 -0.888771 18 1 0 -3.496312 0.000052 -0.421102 19 1 0 -0.446471 1.343526 -1.694374 20 1 0 -0.446370 -1.343524 -1.694366 21 1 0 -2.856297 -0.000069 1.267996 22 8 0 -1.797451 -1.144138 -0.084135 23 8 0 -1.797379 1.144056 -0.084004 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9546873 0.9994674 0.9277330 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16866 -19.16865 -10.28695 -10.23783 -10.23722 Alpha occ. eigenvalues -- -10.18600 -10.18583 -10.18529 -10.18527 -10.16931 Alpha occ. eigenvalues -- -10.16882 -1.10232 -1.00664 -0.83109 -0.76123 Alpha occ. eigenvalues -- -0.73625 -0.73019 -0.64148 -0.60761 -0.60665 Alpha occ. eigenvalues -- -0.58523 -0.52831 -0.50015 -0.49417 -0.47021 Alpha occ. eigenvalues -- -0.45283 -0.45078 -0.43963 -0.40883 -0.39687 Alpha occ. eigenvalues -- -0.38822 -0.37932 -0.36245 -0.35101 -0.34586 Alpha occ. eigenvalues -- -0.32864 -0.32225 -0.31698 -0.27484 -0.19686 Alpha occ. eigenvalues -- -0.19091 Alpha virt. eigenvalues -- -0.00520 0.01464 0.08098 0.10833 0.11236 Alpha virt. eigenvalues -- 0.11972 0.13047 0.13363 0.14441 0.15433 Alpha virt. eigenvalues -- 0.16934 0.17140 0.17500 0.17941 0.19729 Alpha virt. eigenvalues -- 0.20328 0.21184 0.24220 0.24230 0.24799 Alpha virt. eigenvalues -- 0.30466 0.31537 0.32652 0.37444 0.43295 Alpha virt. eigenvalues -- 0.46833 0.47946 0.48360 0.50195 0.52860 Alpha virt. eigenvalues -- 0.53149 0.54531 0.56819 0.57170 0.57440 Alpha virt. eigenvalues -- 0.57984 0.60482 0.61711 0.64312 0.64993 Alpha virt. eigenvalues -- 0.67848 0.68527 0.71908 0.73181 0.73725 Alpha virt. eigenvalues -- 0.75662 0.79309 0.80003 0.81203 0.82548 Alpha virt. eigenvalues -- 0.83237 0.83401 0.84290 0.84680 0.86686 Alpha virt. eigenvalues -- 0.86854 0.87826 0.88318 0.88586 0.90383 Alpha virt. eigenvalues -- 0.93420 0.93754 0.96258 0.97254 1.00718 Alpha virt. eigenvalues -- 1.03540 1.05389 1.10860 1.10924 1.12781 Alpha virt. eigenvalues -- 1.13929 1.17504 1.18894 1.24360 1.26854 Alpha virt. eigenvalues -- 1.29159 1.29975 1.35119 1.35531 1.39203 Alpha virt. eigenvalues -- 1.41892 1.43947 1.46725 1.52497 1.53459 Alpha virt. eigenvalues -- 1.58711 1.61226 1.63179 1.67230 1.69167 Alpha virt. eigenvalues -- 1.69287 1.72603 1.75012 1.82865 1.84218 Alpha virt. eigenvalues -- 1.84840 1.87498 1.87890 1.89306 1.89465 Alpha virt. eigenvalues -- 1.92899 1.92918 1.94405 1.94932 1.96431 Alpha virt. eigenvalues -- 1.97910 2.00677 2.00979 2.04417 2.04459 Alpha virt. eigenvalues -- 2.05552 2.08373 2.10160 2.14049 2.17035 Alpha virt. eigenvalues -- 2.17832 2.24471 2.24963 2.26374 2.27699 Alpha virt. eigenvalues -- 2.29992 2.32020 2.33736 2.36657 2.37551 Alpha virt. eigenvalues -- 2.38342 2.41930 2.42924 2.45241 2.45487 Alpha virt. eigenvalues -- 2.47735 2.48472 2.49921 2.53073 2.54298 Alpha virt. eigenvalues -- 2.55436 2.55598 2.58407 2.59134 2.59523 Alpha virt. eigenvalues -- 2.61310 2.62666 2.65630 2.70683 2.73185 Alpha virt. eigenvalues -- 2.74074 2.74499 2.76872 2.77477 2.77827 Alpha virt. eigenvalues -- 2.78799 2.85032 2.86850 2.89116 2.92685 Alpha virt. eigenvalues -- 2.96295 2.98240 3.05991 3.08747 3.13857 Alpha virt. eigenvalues -- 3.23254 3.24278 3.25492 3.27215 3.28326 Alpha virt. eigenvalues -- 3.33201 3.35736 3.40856 3.41618 3.46805 Alpha virt. eigenvalues -- 3.54319 3.64619 3.76096 4.06089 4.19340 Alpha virt. eigenvalues -- 4.25296 4.38482 4.40765 4.48630 4.50534 Alpha virt. eigenvalues -- 4.58255 4.69350 4.78006 5.04292 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.818163 0.515921 -0.045034 0.559874 0.376926 -0.048277 2 C 0.515921 4.818156 0.559883 -0.045031 -0.048276 0.376925 3 C -0.045034 0.559883 4.967484 -0.024131 0.005745 -0.047156 4 C 0.559874 -0.045031 -0.024131 4.967508 -0.047155 0.005745 5 H 0.376926 -0.048276 0.005745 -0.047155 0.643529 -0.007616 6 H -0.048277 0.376925 -0.047156 0.005745 -0.007616 0.643534 7 H 0.007073 -0.037074 0.372389 0.000183 -0.000153 -0.008519 8 H -0.037074 0.007073 0.000183 0.372387 -0.008519 -0.000153 9 C -0.029267 -0.028530 -0.037163 0.370076 0.005447 -0.000059 10 H 0.003701 0.000902 0.001759 -0.037320 -0.000195 0.000016 11 H -0.005953 0.001868 0.002364 -0.035070 -0.000057 -0.000001 12 C -0.028527 -0.029269 0.370076 -0.037164 -0.000059 0.005447 13 H 0.001869 -0.005955 -0.035076 0.002363 -0.000001 -0.000057 14 H 0.000902 0.003701 -0.037313 0.001761 0.000016 -0.000195 15 C 0.002102 0.002102 0.001016 0.001016 0.000110 0.000110 16 C -0.014389 -0.027200 -0.006187 0.111986 -0.000075 0.000268 17 C -0.027202 -0.014372 0.111967 -0.006194 0.000268 -0.000074 18 H 0.000171 0.000171 -0.000104 -0.000104 0.000002 0.000002 19 H -0.000235 0.001155 0.001523 -0.024679 -0.000106 0.000012 20 H 0.001155 -0.000235 -0.024667 0.001523 0.000012 -0.000106 21 H -0.000031 -0.000030 0.000222 0.000222 0.000092 0.000092 22 O 0.002488 0.001435 -0.020539 -0.000026 -0.000014 0.000499 23 O 0.001437 0.002489 -0.000027 -0.020544 0.000500 -0.000014 7 8 9 10 11 12 1 C 0.007073 -0.037074 -0.029267 0.003701 -0.005953 -0.028527 2 C -0.037074 0.007073 -0.028530 0.000902 0.001868 -0.029269 3 C 0.372389 0.000183 -0.037163 0.001759 0.002364 0.370076 4 C 0.000183 0.372387 0.370076 -0.037320 -0.035070 -0.037164 5 H -0.000153 -0.008519 0.005447 -0.000195 -0.000057 -0.000059 6 H -0.008519 -0.000153 -0.000059 0.000016 -0.000001 0.005447 7 H 0.641148 -0.000004 0.005275 -0.000169 -0.000116 -0.051644 8 H -0.000004 0.641152 -0.051644 -0.001710 -0.000863 0.005275 9 C 0.005275 -0.051644 4.967751 0.365181 0.378317 0.332936 10 H -0.000169 -0.001710 0.365181 0.660578 -0.043607 -0.029231 11 H -0.000116 -0.000863 0.378317 -0.043607 0.635974 -0.035257 12 C -0.051644 0.005275 0.332936 -0.029231 -0.035257 4.967737 13 H -0.000862 -0.000116 -0.035260 0.004890 -0.012373 0.378318 14 H -0.001712 -0.000169 -0.029231 -0.012934 0.004889 0.365187 15 C -0.000071 -0.000071 0.000009 -0.000011 0.000000 0.000009 16 C 0.001023 -0.008897 -0.016310 -0.005766 0.002052 -0.008329 17 C -0.008893 0.001023 -0.008330 0.000505 0.000407 -0.016302 18 H 0.000000 0.000000 0.000003 0.000001 0.000000 0.000003 19 H -0.000047 -0.000276 -0.002769 0.007397 -0.000262 0.000206 20 H -0.000275 -0.000047 0.000206 -0.000489 0.000013 -0.002765 21 H 0.000004 0.000004 -0.000003 -0.000001 0.000000 -0.000003 22 O 0.000674 -0.000014 0.000181 -0.000005 -0.000001 0.000340 23 O -0.000014 0.000674 0.000340 0.000146 -0.000026 0.000182 13 14 15 16 17 18 1 C 0.001869 0.000902 0.002102 -0.014389 -0.027202 0.000171 2 C -0.005955 0.003701 0.002102 -0.027200 -0.014372 0.000171 3 C -0.035076 -0.037313 0.001016 -0.006187 0.111967 -0.000104 4 C 0.002363 0.001761 0.001016 0.111986 -0.006194 -0.000104 5 H -0.000001 0.000016 0.000110 -0.000075 0.000268 0.000002 6 H -0.000057 -0.000195 0.000110 0.000268 -0.000074 0.000002 7 H -0.000862 -0.001712 -0.000071 0.001023 -0.008893 0.000000 8 H -0.000116 -0.000169 -0.000071 -0.008897 0.001023 0.000000 9 C -0.035260 -0.029231 0.000009 -0.016310 -0.008330 0.000003 10 H 0.004890 -0.012934 -0.000011 -0.005766 0.000505 0.000001 11 H -0.012373 0.004889 0.000000 0.002052 0.000407 0.000000 12 C 0.378318 0.365187 0.000009 -0.008329 -0.016302 0.000003 13 H 0.635979 -0.043607 0.000000 0.000406 0.002052 0.000000 14 H -0.043607 0.660563 -0.000011 0.000505 -0.005765 0.000001 15 C 0.000000 -0.000011 4.533650 -0.060603 -0.060599 0.354456 16 C 0.000406 0.000505 -0.060603 4.863846 0.509256 0.004742 17 C 0.002052 -0.005765 -0.060599 0.509256 4.863813 0.004743 18 H 0.000000 0.000001 0.354456 0.004742 0.004743 0.717076 19 H 0.000013 -0.000488 0.005299 0.375795 -0.044829 0.000718 20 H -0.000262 0.007394 0.005299 -0.044830 0.375795 0.000717 21 H 0.000000 -0.000001 0.379871 0.004915 0.004912 -0.069609 22 O -0.000026 0.000146 0.265480 -0.041708 0.229523 -0.049992 23 O -0.000001 -0.000005 0.265497 0.229512 -0.041709 -0.049993 19 20 21 22 23 1 C -0.000235 0.001155 -0.000031 0.002488 0.001437 2 C 0.001155 -0.000235 -0.000030 0.001435 0.002489 3 C 0.001523 -0.024667 0.000222 -0.020539 -0.000027 4 C -0.024679 0.001523 0.000222 -0.000026 -0.020544 5 H -0.000106 0.000012 0.000092 -0.000014 0.000500 6 H 0.000012 -0.000106 0.000092 0.000499 -0.000014 7 H -0.000047 -0.000275 0.000004 0.000674 -0.000014 8 H -0.000276 -0.000047 0.000004 -0.000014 0.000674 9 C -0.002769 0.000206 -0.000003 0.000181 0.000340 10 H 0.007397 -0.000489 -0.000001 -0.000005 0.000146 11 H -0.000262 0.000013 0.000000 -0.000001 -0.000026 12 C 0.000206 -0.002765 -0.000003 0.000340 0.000182 13 H 0.000013 -0.000262 0.000000 -0.000026 -0.000001 14 H -0.000488 0.007394 -0.000001 0.000146 -0.000005 15 C 0.005299 0.005299 0.379871 0.265480 0.265497 16 C 0.375795 -0.044830 0.004915 -0.041708 0.229512 17 C -0.044829 0.375795 0.004912 0.229523 -0.041709 18 H 0.000718 0.000717 -0.069609 -0.049992 -0.049993 19 H 0.596145 -0.000350 -0.000319 0.002104 -0.033543 20 H -0.000350 0.596140 -0.000319 -0.033546 0.002105 21 H -0.000319 -0.000319 0.635452 -0.033614 -0.033617 22 O 0.002104 -0.033546 -0.033614 8.217327 -0.045886 23 O -0.033543 0.002105 -0.033617 -0.045886 8.217321 Mulliken charges: 1 1 C -0.055794 2 C -0.055809 3 C -0.117214 4 C -0.117225 5 H 0.079580 6 H 0.079578 7 H 0.081785 8 H 0.081787 9 C -0.187157 10 H 0.086360 11 H 0.107701 12 C -0.187167 13 H 0.107703 14 H 0.086366 15 C 0.305342 16 C 0.129987 17 C 0.130004 18 H 0.086997 19 H 0.117536 20 H 0.117531 21 H 0.111761 22 O -0.494827 23 O -0.494824 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.023786 2 C 0.023768 3 C -0.035429 4 C -0.035438 9 C 0.006904 12 C 0.006901 15 C 0.504100 16 C 0.247523 17 C 0.247535 22 O -0.494827 23 O -0.494824 Electronic spatial extent (au): = 1484.5804 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1345 Y= 0.0001 Z= -1.0821 Tot= 1.0905 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.4515 YY= -66.3480 ZZ= -62.1800 XY= -0.0006 XZ= -2.8324 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5416 YY= -2.3548 ZZ= 1.8132 XY= -0.0006 XZ= -2.8324 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.8767 YYY= 0.0006 ZZZ= -0.9535 XYY= 4.1259 XXY= 0.0004 XXZ= 0.4490 XZZ= -10.9224 YZZ= -0.0003 YYZ= -2.7881 XYZ= 0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1038.8958 YYYY= -453.9228 ZZZZ= -375.3106 XXXY= -0.0014 XXXZ= -18.8840 YYYX= -0.0013 YYYZ= -0.0007 ZZZX= -10.4111 ZZZY= 0.0016 XXYY= -281.2660 XXZZ= -254.9060 YYZZ= -134.6257 XXYZ= -0.0029 YYXZ= -1.2659 ZZXY= -0.0007 N-N= 6.492802240697D+02 E-N=-2.463716858738D+03 KE= 4.958946983074D+02 1|1| IMPERIAL COLLEGE-CHWS-268|FTS|RB3LYP|6-31G(d,p)|C9H12O2|JIR15|31- Oct-2017|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d,p) geom=conne ctivity integral=grid=ultrafine||Title Card Required||0,1|C,0.78532964 29,0.7060097527,1.528053512|C,0.785076565,-0.7046254165,1.5287990596|C ,1.106010845,-1.3659695896,0.357232134|C,1.1064335691,1.3659862688,0.3 557582198|H,0.3215638763,1.2463440879,2.3484544045|H,0.3211265672,-1.2 439255697,2.3497772506|H,0.9688817697,-2.4443373512,0.3059908251|H,0.9 69663486,2.4443451719,0.3033651654|C,2.1148466879,0.7778704372,-0.6088 747085|H,1.9455407891,1.1704298205,-1.6196790454|H,3.1107816819,1.1387 937775,-0.3206817316|C,2.1146736231,-0.7792102022,-0.6079628991|H,3.11 04874736,-1.1400088041,-0.3191931524|H,1.9454309864,-1.1729204429,-1.6 18328302|C,-2.5794791305,0.0004359418,0.1741306046|C,-0.7156383104,0.6 916875862,-0.8704061646|C,-0.7158582533,-0.6922049491,-0.8698616623|H, -3.4698040315,0.0003617816,-0.479941605|H,-0.3850939688,1.3428951943,- 1.6673112936|H,-0.3853843148,-1.344154592,-1.6661866054|H,-2.877646249 1,0.0008613335,1.2265228022|O,-1.7812806498,-1.1439151669,-0.094755283 1|O,-1.7808796548,1.1442789303,-0.0955705248||Version=EM64W-G09RevD.01 |State=1-A|HF=-500.5083839|RMSD=7.319e-009|RMSF=4.760e-006|Dipole=0.06 48769,-0.0001441,-0.4240894|Quadrupole=0.5220944,-1.7507439,1.2286495, -0.0016298,-2.1291275,0.0012011|PG=C01 [X(C9H12O2)]||@ NATURE GIVES TO EVERY TIME AND SEASON SOME BEAUTY OF ITS OWN. --DICKENS Job cpu time: 0 days 0 hours 42 minutes 49.0 seconds. File lengths (MBytes): RWF= 132 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 31 17:49:15 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=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=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\Comp Labs Y3\Exercises\endo3.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.7853296429,0.7060097527,1.528053512 C,0,0.785076565,-0.7046254165,1.5287990596 C,0,1.106010845,-1.3659695896,0.357232134 C,0,1.1064335691,1.3659862688,0.3557582198 H,0,0.3215638763,1.2463440879,2.3484544045 H,0,0.3211265672,-1.2439255697,2.3497772506 H,0,0.9688817697,-2.4443373512,0.3059908251 H,0,0.969663486,2.4443451719,0.3033651654 C,0,2.1148466879,0.7778704372,-0.6088747085 H,0,1.9455407891,1.1704298205,-1.6196790454 H,0,3.1107816819,1.1387937775,-0.3206817316 C,0,2.1146736231,-0.7792102022,-0.6079628991 H,0,3.1104874736,-1.1400088041,-0.3191931524 H,0,1.9454309864,-1.1729204429,-1.618328302 C,0,-2.5794791305,0.0004359418,0.1741306046 C,0,-0.7156383104,0.6916875862,-0.8704061646 C,0,-0.7158582533,-0.6922049491,-0.8698616623 H,0,-3.4698040315,0.0003617816,-0.479941605 H,0,-0.3850939688,1.3428951943,-1.6673112936 H,0,-0.3853843148,-1.344154592,-1.6661866054 H,0,-2.8776462491,0.0008613335,1.2265228022 O,0,-1.7812806498,-1.1439151669,-0.0947552831 O,0,-1.7808796548,1.1442789303,-0.0955705248 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4106 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3831 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0863 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3831 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.0863 calculate D2E/DX2 analytically ! ! R6 R(3,7) 1.0883 calculate D2E/DX2 analytically ! ! R7 R(3,12) 1.5144 calculate D2E/DX2 analytically ! ! R8 R(3,17) 2.2976 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0883 calculate D2E/DX2 analytically ! ! R10 R(4,9) 1.5144 calculate D2E/DX2 analytically ! ! R11 R(4,16) 2.2974 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0975 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.0978 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5571 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.0978 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.0975 calculate D2E/DX2 analytically ! ! R17 R(15,18) 1.1048 calculate D2E/DX2 analytically ! ! R18 R(15,21) 1.0938 calculate D2E/DX2 analytically ! ! R19 R(15,22) 1.4209 calculate D2E/DX2 analytically ! ! R20 R(15,23) 1.4209 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.3839 calculate D2E/DX2 analytically ! ! R22 R(16,19) 1.0809 calculate D2E/DX2 analytically ! ! R23 R(16,23) 1.3928 calculate D2E/DX2 analytically ! ! R24 R(17,20) 1.0809 calculate D2E/DX2 analytically ! ! R25 R(17,22) 1.3928 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.5329 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 119.7966 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 120.1241 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.5336 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 119.7965 calculate D2E/DX2 analytically ! ! A6 A(3,2,6) 120.1244 calculate D2E/DX2 analytically ! ! A7 A(2,3,7) 118.9773 calculate D2E/DX2 analytically ! ! A8 A(2,3,12) 120.6085 calculate D2E/DX2 analytically ! ! A9 A(2,3,17) 97.3645 calculate D2E/DX2 analytically ! ! A10 A(7,3,12) 115.9675 calculate D2E/DX2 analytically ! ! A11 A(7,3,17) 99.5273 calculate D2E/DX2 analytically ! ! A12 A(12,3,17) 94.2513 calculate D2E/DX2 analytically ! ! A13 A(1,4,8) 118.9771 calculate D2E/DX2 analytically ! ! A14 A(1,4,9) 120.6097 calculate D2E/DX2 analytically ! ! A15 A(1,4,16) 97.365 calculate D2E/DX2 analytically ! ! A16 A(8,4,9) 115.9666 calculate D2E/DX2 analytically ! ! A17 A(8,4,16) 99.5242 calculate D2E/DX2 analytically ! ! A18 A(9,4,16) 94.2534 calculate D2E/DX2 analytically ! ! A19 A(4,9,10) 110.1841 calculate D2E/DX2 analytically ! ! A20 A(4,9,11) 108.0112 calculate D2E/DX2 analytically ! ! A21 A(4,9,12) 112.8246 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 105.3154 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 110.9903 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 109.1906 calculate D2E/DX2 analytically ! ! A25 A(3,12,9) 112.8246 calculate D2E/DX2 analytically ! ! A26 A(3,12,13) 108.0101 calculate D2E/DX2 analytically ! ! A27 A(3,12,14) 110.185 calculate D2E/DX2 analytically ! ! A28 A(9,12,13) 109.1901 calculate D2E/DX2 analytically ! ! A29 A(9,12,14) 110.9906 calculate D2E/DX2 analytically ! ! A30 A(13,12,14) 105.3158 calculate D2E/DX2 analytically ! ! A31 A(18,15,21) 110.484 calculate D2E/DX2 analytically ! ! A32 A(18,15,22) 109.9151 calculate D2E/DX2 analytically ! ! A33 A(18,15,23) 109.9153 calculate D2E/DX2 analytically ! ! A34 A(21,15,22) 109.6038 calculate D2E/DX2 analytically ! ! A35 A(21,15,23) 109.6044 calculate D2E/DX2 analytically ! ! A36 A(22,15,23) 107.2591 calculate D2E/DX2 analytically ! ! A37 A(4,16,17) 107.0628 calculate D2E/DX2 analytically ! ! A38 A(4,16,19) 88.5175 calculate D2E/DX2 analytically ! ! A39 A(4,16,23) 102.3736 calculate D2E/DX2 analytically ! ! A40 A(17,16,19) 127.0704 calculate D2E/DX2 analytically ! ! A41 A(17,16,23) 108.9417 calculate D2E/DX2 analytically ! ! A42 A(19,16,23) 116.6313 calculate D2E/DX2 analytically ! ! A43 A(3,17,16) 107.0576 calculate D2E/DX2 analytically ! ! A44 A(3,17,20) 88.5193 calculate D2E/DX2 analytically ! ! A45 A(3,17,22) 102.3707 calculate D2E/DX2 analytically ! ! A46 A(16,17,20) 127.0711 calculate D2E/DX2 analytically ! ! A47 A(16,17,22) 108.9446 calculate D2E/DX2 analytically ! ! A48 A(20,17,22) 116.6308 calculate D2E/DX2 analytically ! ! A49 A(15,22,17) 105.892 calculate D2E/DX2 analytically ! ! A50 A(15,23,16) 105.8943 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) 0.0034 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,6) -165.8422 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,3) 165.8449 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,6) -0.0007 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,8) 171.1914 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,9) -33.4172 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,16) 65.985 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,8) 5.3976 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,9) 160.789 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,16) -99.8087 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,7) -171.1931 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,12) 33.4158 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,17) -65.9833 calculate D2E/DX2 analytically ! ! D14 D(6,2,3,7) -5.3953 calculate D2E/DX2 analytically ! ! D15 D(6,2,3,12) -160.7864 calculate D2E/DX2 analytically ! ! D16 D(6,2,3,17) 99.8145 calculate D2E/DX2 analytically ! ! D17 D(2,3,12,9) -31.6687 calculate D2E/DX2 analytically ! ! D18 D(2,3,12,13) 89.1173 calculate D2E/DX2 analytically ! ! D19 D(2,3,12,14) -156.3354 calculate D2E/DX2 analytically ! ! D20 D(7,3,12,9) 172.2349 calculate D2E/DX2 analytically ! ! D21 D(7,3,12,13) -66.9791 calculate D2E/DX2 analytically ! ! D22 D(7,3,12,14) 47.5682 calculate D2E/DX2 analytically ! ! D23 D(17,3,12,9) 69.4779 calculate D2E/DX2 analytically ! ! D24 D(17,3,12,13) -169.7361 calculate D2E/DX2 analytically ! ! D25 D(17,3,12,14) -55.1888 calculate D2E/DX2 analytically ! ! D26 D(2,3,17,16) 57.0715 calculate D2E/DX2 analytically ! ! D27 D(2,3,17,20) -174.406 calculate D2E/DX2 analytically ! ! D28 D(2,3,17,22) -57.4453 calculate D2E/DX2 analytically ! ! D29 D(7,3,17,16) 178.2038 calculate D2E/DX2 analytically ! ! D30 D(7,3,17,20) -53.2736 calculate D2E/DX2 analytically ! ! D31 D(7,3,17,22) 63.687 calculate D2E/DX2 analytically ! ! D32 D(12,3,17,16) -64.5583 calculate D2E/DX2 analytically ! ! D33 D(12,3,17,20) 63.9642 calculate D2E/DX2 analytically ! ! D34 D(12,3,17,22) -179.0751 calculate D2E/DX2 analytically ! ! D35 D(1,4,9,10) 156.3246 calculate D2E/DX2 analytically ! ! D36 D(1,4,9,11) -89.1283 calculate D2E/DX2 analytically ! ! D37 D(1,4,9,12) 31.659 calculate D2E/DX2 analytically ! ! D38 D(8,4,9,10) -47.5785 calculate D2E/DX2 analytically ! ! D39 D(8,4,9,11) 66.9686 calculate D2E/DX2 analytically ! ! D40 D(8,4,9,12) -172.2441 calculate D2E/DX2 analytically ! ! D41 D(16,4,9,10) 55.1758 calculate D2E/DX2 analytically ! ! D42 D(16,4,9,11) 169.7229 calculate D2E/DX2 analytically ! ! D43 D(16,4,9,12) -69.4898 calculate D2E/DX2 analytically ! ! D44 D(1,4,16,17) -57.0874 calculate D2E/DX2 analytically ! ! D45 D(1,4,16,19) 174.3905 calculate D2E/DX2 analytically ! ! D46 D(1,4,16,23) 57.4295 calculate D2E/DX2 analytically ! ! D47 D(8,4,16,17) -178.2189 calculate D2E/DX2 analytically ! ! D48 D(8,4,16,19) 53.2589 calculate D2E/DX2 analytically ! ! D49 D(8,4,16,23) -63.702 calculate D2E/DX2 analytically ! ! D50 D(9,4,16,17) 64.5442 calculate D2E/DX2 analytically ! ! D51 D(9,4,16,19) -63.978 calculate D2E/DX2 analytically ! ! D52 D(9,4,16,23) 179.061 calculate D2E/DX2 analytically ! ! D53 D(4,9,12,3) 0.0071 calculate D2E/DX2 analytically ! ! D54 D(4,9,12,13) -120.1033 calculate D2E/DX2 analytically ! ! D55 D(4,9,12,14) 124.2326 calculate D2E/DX2 analytically ! ! D56 D(10,9,12,3) -124.217 calculate D2E/DX2 analytically ! ! D57 D(10,9,12,13) 115.6726 calculate D2E/DX2 analytically ! ! D58 D(10,9,12,14) 0.0085 calculate D2E/DX2 analytically ! ! D59 D(11,9,12,3) 120.1192 calculate D2E/DX2 analytically ! ! D60 D(11,9,12,13) 0.0088 calculate D2E/DX2 analytically ! ! D61 D(11,9,12,14) -115.6552 calculate D2E/DX2 analytically ! ! D62 D(18,15,22,17) 102.3714 calculate D2E/DX2 analytically ! ! D63 D(21,15,22,17) -136.0182 calculate D2E/DX2 analytically ! ! D64 D(23,15,22,17) -17.0965 calculate D2E/DX2 analytically ! ! D65 D(18,15,23,16) -102.3686 calculate D2E/DX2 analytically ! ! D66 D(21,15,23,16) 136.0206 calculate D2E/DX2 analytically ! ! D67 D(22,15,23,16) 17.0993 calculate D2E/DX2 analytically ! ! D68 D(4,16,17,3) 0.0085 calculate D2E/DX2 analytically ! ! D69 D(4,16,17,20) -101.4077 calculate D2E/DX2 analytically ! ! D70 D(4,16,17,22) 110.0222 calculate D2E/DX2 analytically ! ! D71 D(19,16,17,3) 101.4263 calculate D2E/DX2 analytically ! ! D72 D(19,16,17,20) 0.0101 calculate D2E/DX2 analytically ! ! D73 D(19,16,17,22) -148.56 calculate D2E/DX2 analytically ! ! D74 D(23,16,17,3) -110.0098 calculate D2E/DX2 analytically ! ! D75 D(23,16,17,20) 148.574 calculate D2E/DX2 analytically ! ! D76 D(23,16,17,22) 0.0039 calculate D2E/DX2 analytically ! ! D77 D(4,16,23,15) -123.7594 calculate D2E/DX2 analytically ! ! D78 D(17,16,23,15) -10.6253 calculate D2E/DX2 analytically ! ! D79 D(19,16,23,15) 141.6303 calculate D2E/DX2 analytically ! ! D80 D(3,17,22,15) 123.7467 calculate D2E/DX2 analytically ! ! D81 D(16,17,22,15) 10.6187 calculate D2E/DX2 analytically ! ! D82 D(20,17,22,15) -141.6426 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 0.785330 0.706010 1.528054 2 6 0 0.785077 -0.704625 1.528799 3 6 0 1.106011 -1.365970 0.357232 4 6 0 1.106434 1.365986 0.355758 5 1 0 0.321564 1.246344 2.348454 6 1 0 0.321127 -1.243926 2.349777 7 1 0 0.968882 -2.444337 0.305991 8 1 0 0.969663 2.444345 0.303365 9 6 0 2.114847 0.777870 -0.608875 10 1 0 1.945541 1.170430 -1.619679 11 1 0 3.110782 1.138794 -0.320682 12 6 0 2.114674 -0.779210 -0.607963 13 1 0 3.110487 -1.140009 -0.319193 14 1 0 1.945431 -1.172920 -1.618328 15 6 0 -2.579479 0.000436 0.174131 16 6 0 -0.715638 0.691688 -0.870406 17 6 0 -0.715858 -0.692205 -0.869862 18 1 0 -3.469804 0.000362 -0.479942 19 1 0 -0.385094 1.342895 -1.667311 20 1 0 -0.385384 -1.344155 -1.666187 21 1 0 -2.877646 0.000861 1.226523 22 8 0 -1.781281 -1.143915 -0.094755 23 8 0 -1.780880 1.144279 -0.095571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410635 0.000000 3 C 2.401407 1.383092 0.000000 4 C 1.383095 2.401401 2.731956 0.000000 5 H 1.086323 2.166324 3.377056 2.145034 0.000000 6 H 2.166325 1.086324 2.145035 3.377049 2.490270 7 H 3.384053 2.134395 1.088259 3.813130 4.267529 8 H 2.134397 3.384047 3.813134 1.088260 2.457159 9 C 2.517785 2.921597 2.558742 1.514363 3.490147 10 H 3.386738 3.843881 3.323599 2.155156 4.288257 11 H 3.002141 3.496810 3.279102 2.127581 3.862071 12 C 2.921575 2.517765 1.514361 2.558745 4.007308 13 H 3.496636 3.002028 2.127566 3.278994 4.537523 14 H 3.843947 3.386759 2.155164 3.323700 4.921905 15 C 3.694980 3.694925 3.934899 3.934929 3.833539 16 C 2.829438 3.155633 3.009893 2.297412 3.427024 17 C 3.155720 2.829582 2.297591 3.009824 3.897663 18 H 4.757746 4.757736 4.848278 4.848224 4.891499 19 H 3.462062 3.971997 3.695960 2.513563 4.078610 20 H 3.972016 3.462212 2.513754 3.695760 4.829886 21 H 3.742399 3.742275 4.300397 4.300545 3.611773 22 O 3.555730 3.068402 2.930879 3.852462 4.013050 23 O 3.068170 3.555440 3.852339 2.930773 3.225515 6 7 8 9 10 6 H 0.000000 7 H 2.457161 0.000000 8 H 4.267522 4.888683 0.000000 9 C 4.007332 3.540175 2.218280 0.000000 10 H 4.921831 4.210535 2.504655 1.097494 0.000000 11 H 4.537717 4.221289 2.584238 1.097819 1.745331 12 C 3.490129 2.218287 3.540180 1.557081 2.203014 13 H 3.861960 2.584299 4.221173 2.180247 2.895944 14 H 4.288271 2.504626 4.210658 2.203017 2.343351 15 C 3.833456 4.311052 4.311126 4.822261 5.006241 16 C 3.897571 3.749156 2.699961 2.843848 2.805794 17 C 3.427216 2.700175 3.749052 3.200332 3.333869 18 H 4.891494 5.127980 5.127913 5.639988 5.656326 19 H 4.829844 4.479989 2.632893 2.772949 2.337493 20 H 4.078869 2.633234 4.479734 3.445585 3.429068 21 H 3.611557 4.649963 4.650229 5.375631 5.721179 22 O 3.225811 3.068402 4.538921 4.374630 4.644436 23 O 4.012689 4.538789 3.068356 3.946444 4.026140 11 12 13 14 15 11 H 0.000000 12 C 2.180253 0.000000 13 H 2.278803 1.097820 0.000000 14 H 2.895851 1.097492 1.745334 0.000000 15 C 5.824068 4.822301 5.824062 5.006444 0.000000 16 C 3.891477 3.200482 4.277638 3.334283 2.245615 17 C 4.277538 2.843954 3.891617 2.806020 2.245608 18 H 6.680232 5.640081 6.680308 5.656614 1.104757 19 H 3.751828 3.445923 4.494588 3.429734 3.163610 20 H 4.494284 2.772957 3.751958 2.337587 3.163660 21 H 6.288879 5.375603 6.288765 5.721277 1.093816 22 O 5.403154 3.946499 4.896916 4.026226 1.420901 23 O 4.896841 4.374665 5.403096 4.644738 1.420872 16 17 18 19 20 16 C 0.000000 17 C 1.383893 0.000000 18 H 2.866326 2.866340 0.000000 19 H 1.080920 2.210648 3.567587 0.000000 20 H 2.210653 1.080918 3.567709 2.687050 0.000000 21 H 3.090086 3.090064 1.806287 4.048228 4.048235 22 O 2.259793 1.392823 2.075777 3.256761 2.111402 23 O 1.392820 2.259750 2.075754 2.111406 3.256769 21 22 23 21 H 0.000000 22 O 2.063566 0.000000 23 O 2.063548 2.288194 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 0.813628 0.705487 1.466469 2 6 0 0.813584 -0.705148 1.466631 3 6 0 1.101462 -1.365960 0.286208 4 6 0 1.101477 1.365996 0.285866 5 1 0 0.373095 1.245414 2.299840 6 1 0 0.373028 -1.244856 2.300133 7 1 0 0.963087 -2.444327 0.238401 8 1 0 0.963141 2.444357 0.237799 9 6 0 2.082382 0.778427 -0.707050 10 1 0 1.884604 1.171380 -1.712517 11 1 0 3.085996 1.139375 -0.446889 12 6 0 2.082443 -0.778654 -0.706785 13 1 0 3.086048 -1.139428 -0.446346 14 1 0 1.884845 -1.171970 -1.712144 15 6 0 -2.587908 -0.000015 0.207619 16 6 0 -0.754338 0.691941 -0.888742 17 6 0 -0.754357 -0.691952 -0.888771 18 1 0 -3.496312 0.000052 -0.421102 19 1 0 -0.446471 1.343526 -1.694374 20 1 0 -0.446370 -1.343524 -1.694366 21 1 0 -2.856297 -0.000069 1.267996 22 8 0 -1.797451 -1.144138 -0.084135 23 8 0 -1.797379 1.144056 -0.084004 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9546873 0.9994674 0.9277330 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.2802240697 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.02D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "H:\Comp Labs Y3\Exercises\endo3.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=329173426. 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) = -500.508383900 A.U. after 1 cycles NFock= 1 Conv=0.48D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=329008707. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.29D+02 6.60D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 2.94D+01 9.38D-01. 69 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 1.89D-01 8.63D-02. 69 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 7.29D-04 4.06D-03. 69 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 1.09D-06 1.32D-04. 58 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 9.23D-10 3.49D-06. 4 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 8.76D-13 1.11D-07. 2 vectors produced by pass 7 Test12= 1.05D-14 1.39D-09 XBig12= 1.06D-15 3.82D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 409 with 72 vectors. Isotropic polarizability for W= 0.000000 102.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16866 -19.16865 -10.28695 -10.23783 -10.23722 Alpha occ. eigenvalues -- -10.18600 -10.18583 -10.18529 -10.18527 -10.16931 Alpha occ. eigenvalues -- -10.16882 -1.10232 -1.00664 -0.83109 -0.76123 Alpha occ. eigenvalues -- -0.73625 -0.73019 -0.64148 -0.60761 -0.60665 Alpha occ. eigenvalues -- -0.58523 -0.52831 -0.50015 -0.49417 -0.47021 Alpha occ. eigenvalues -- -0.45283 -0.45078 -0.43963 -0.40883 -0.39687 Alpha occ. eigenvalues -- -0.38822 -0.37932 -0.36245 -0.35101 -0.34586 Alpha occ. eigenvalues -- -0.32864 -0.32225 -0.31698 -0.27484 -0.19686 Alpha occ. eigenvalues -- -0.19091 Alpha virt. eigenvalues -- -0.00520 0.01464 0.08098 0.10833 0.11236 Alpha virt. eigenvalues -- 0.11972 0.13047 0.13363 0.14441 0.15433 Alpha virt. eigenvalues -- 0.16934 0.17140 0.17500 0.17941 0.19729 Alpha virt. eigenvalues -- 0.20328 0.21184 0.24220 0.24230 0.24799 Alpha virt. eigenvalues -- 0.30466 0.31537 0.32652 0.37444 0.43295 Alpha virt. eigenvalues -- 0.46833 0.47946 0.48360 0.50195 0.52860 Alpha virt. eigenvalues -- 0.53149 0.54531 0.56819 0.57170 0.57440 Alpha virt. eigenvalues -- 0.57984 0.60482 0.61711 0.64312 0.64993 Alpha virt. eigenvalues -- 0.67848 0.68527 0.71908 0.73181 0.73725 Alpha virt. eigenvalues -- 0.75662 0.79309 0.80003 0.81203 0.82548 Alpha virt. eigenvalues -- 0.83237 0.83401 0.84291 0.84680 0.86686 Alpha virt. eigenvalues -- 0.86854 0.87826 0.88318 0.88586 0.90383 Alpha virt. eigenvalues -- 0.93420 0.93754 0.96258 0.97254 1.00718 Alpha virt. eigenvalues -- 1.03540 1.05389 1.10860 1.10924 1.12781 Alpha virt. eigenvalues -- 1.13929 1.17504 1.18894 1.24360 1.26854 Alpha virt. eigenvalues -- 1.29159 1.29975 1.35119 1.35531 1.39203 Alpha virt. eigenvalues -- 1.41892 1.43947 1.46725 1.52497 1.53459 Alpha virt. eigenvalues -- 1.58711 1.61226 1.63179 1.67230 1.69167 Alpha virt. eigenvalues -- 1.69287 1.72603 1.75012 1.82865 1.84218 Alpha virt. eigenvalues -- 1.84840 1.87498 1.87890 1.89306 1.89465 Alpha virt. eigenvalues -- 1.92899 1.92918 1.94405 1.94932 1.96431 Alpha virt. eigenvalues -- 1.97910 2.00677 2.00979 2.04417 2.04459 Alpha virt. eigenvalues -- 2.05552 2.08373 2.10160 2.14049 2.17035 Alpha virt. eigenvalues -- 2.17832 2.24471 2.24963 2.26374 2.27699 Alpha virt. eigenvalues -- 2.29992 2.32020 2.33736 2.36657 2.37551 Alpha virt. eigenvalues -- 2.38342 2.41930 2.42924 2.45241 2.45487 Alpha virt. eigenvalues -- 2.47735 2.48472 2.49921 2.53073 2.54298 Alpha virt. eigenvalues -- 2.55436 2.55598 2.58407 2.59134 2.59523 Alpha virt. eigenvalues -- 2.61310 2.62666 2.65630 2.70683 2.73185 Alpha virt. eigenvalues -- 2.74074 2.74499 2.76872 2.77477 2.77827 Alpha virt. eigenvalues -- 2.78799 2.85032 2.86850 2.89116 2.92685 Alpha virt. eigenvalues -- 2.96295 2.98240 3.05991 3.08747 3.13857 Alpha virt. eigenvalues -- 3.23254 3.24278 3.25492 3.27215 3.28326 Alpha virt. eigenvalues -- 3.33201 3.35736 3.40856 3.41618 3.46805 Alpha virt. eigenvalues -- 3.54319 3.64619 3.76096 4.06089 4.19340 Alpha virt. eigenvalues -- 4.25296 4.38482 4.40765 4.48630 4.50534 Alpha virt. eigenvalues -- 4.58255 4.69350 4.78006 5.04292 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.818164 0.515921 -0.045034 0.559874 0.376926 -0.048277 2 C 0.515921 4.818158 0.559883 -0.045031 -0.048276 0.376925 3 C -0.045034 0.559883 4.967483 -0.024131 0.005745 -0.047156 4 C 0.559874 -0.045031 -0.024131 4.967507 -0.047155 0.005745 5 H 0.376926 -0.048276 0.005745 -0.047155 0.643529 -0.007616 6 H -0.048277 0.376925 -0.047156 0.005745 -0.007616 0.643533 7 H 0.007073 -0.037074 0.372389 0.000183 -0.000153 -0.008519 8 H -0.037074 0.007073 0.000183 0.372387 -0.008519 -0.000153 9 C -0.029267 -0.028530 -0.037163 0.370076 0.005447 -0.000059 10 H 0.003701 0.000902 0.001759 -0.037320 -0.000195 0.000016 11 H -0.005953 0.001868 0.002364 -0.035070 -0.000057 -0.000001 12 C -0.028527 -0.029269 0.370077 -0.037164 -0.000059 0.005447 13 H 0.001869 -0.005955 -0.035076 0.002363 -0.000001 -0.000057 14 H 0.000902 0.003701 -0.037313 0.001761 0.000016 -0.000195 15 C 0.002102 0.002102 0.001016 0.001016 0.000110 0.000110 16 C -0.014389 -0.027200 -0.006187 0.111986 -0.000075 0.000268 17 C -0.027202 -0.014372 0.111967 -0.006194 0.000268 -0.000074 18 H 0.000171 0.000171 -0.000104 -0.000104 0.000002 0.000002 19 H -0.000235 0.001155 0.001523 -0.024679 -0.000106 0.000012 20 H 0.001155 -0.000235 -0.024667 0.001523 0.000012 -0.000106 21 H -0.000031 -0.000030 0.000222 0.000222 0.000092 0.000092 22 O 0.002488 0.001435 -0.020539 -0.000026 -0.000014 0.000499 23 O 0.001437 0.002489 -0.000027 -0.020544 0.000500 -0.000014 7 8 9 10 11 12 1 C 0.007073 -0.037074 -0.029267 0.003701 -0.005953 -0.028527 2 C -0.037074 0.007073 -0.028530 0.000902 0.001868 -0.029269 3 C 0.372389 0.000183 -0.037163 0.001759 0.002364 0.370077 4 C 0.000183 0.372387 0.370076 -0.037320 -0.035070 -0.037164 5 H -0.000153 -0.008519 0.005447 -0.000195 -0.000057 -0.000059 6 H -0.008519 -0.000153 -0.000059 0.000016 -0.000001 0.005447 7 H 0.641148 -0.000004 0.005275 -0.000169 -0.000116 -0.051644 8 H -0.000004 0.641152 -0.051644 -0.001710 -0.000863 0.005275 9 C 0.005275 -0.051644 4.967751 0.365181 0.378317 0.332936 10 H -0.000169 -0.001710 0.365181 0.660578 -0.043608 -0.029231 11 H -0.000116 -0.000863 0.378317 -0.043608 0.635975 -0.035257 12 C -0.051644 0.005275 0.332936 -0.029231 -0.035257 4.967736 13 H -0.000862 -0.000116 -0.035260 0.004890 -0.012373 0.378318 14 H -0.001712 -0.000169 -0.029231 -0.012934 0.004889 0.365187 15 C -0.000071 -0.000071 0.000009 -0.000011 0.000000 0.000009 16 C 0.001023 -0.008897 -0.016310 -0.005766 0.002052 -0.008329 17 C -0.008893 0.001023 -0.008330 0.000505 0.000407 -0.016302 18 H 0.000000 0.000000 0.000003 0.000001 0.000000 0.000003 19 H -0.000047 -0.000276 -0.002769 0.007397 -0.000262 0.000206 20 H -0.000275 -0.000047 0.000206 -0.000489 0.000013 -0.002765 21 H 0.000004 0.000004 -0.000003 -0.000001 0.000000 -0.000003 22 O 0.000674 -0.000014 0.000181 -0.000005 -0.000001 0.000340 23 O -0.000014 0.000674 0.000340 0.000146 -0.000026 0.000182 13 14 15 16 17 18 1 C 0.001869 0.000902 0.002102 -0.014389 -0.027202 0.000171 2 C -0.005955 0.003701 0.002102 -0.027200 -0.014372 0.000171 3 C -0.035076 -0.037313 0.001016 -0.006187 0.111967 -0.000104 4 C 0.002363 0.001761 0.001016 0.111986 -0.006194 -0.000104 5 H -0.000001 0.000016 0.000110 -0.000075 0.000268 0.000002 6 H -0.000057 -0.000195 0.000110 0.000268 -0.000074 0.000002 7 H -0.000862 -0.001712 -0.000071 0.001023 -0.008893 0.000000 8 H -0.000116 -0.000169 -0.000071 -0.008897 0.001023 0.000000 9 C -0.035260 -0.029231 0.000009 -0.016310 -0.008330 0.000003 10 H 0.004890 -0.012934 -0.000011 -0.005766 0.000505 0.000001 11 H -0.012373 0.004889 0.000000 0.002052 0.000407 0.000000 12 C 0.378318 0.365187 0.000009 -0.008329 -0.016302 0.000003 13 H 0.635979 -0.043607 0.000000 0.000406 0.002052 0.000000 14 H -0.043607 0.660563 -0.000011 0.000505 -0.005765 0.000001 15 C 0.000000 -0.000011 4.533649 -0.060603 -0.060599 0.354456 16 C 0.000406 0.000505 -0.060603 4.863846 0.509256 0.004742 17 C 0.002052 -0.005765 -0.060599 0.509256 4.863814 0.004743 18 H 0.000000 0.000001 0.354456 0.004742 0.004743 0.717076 19 H 0.000013 -0.000488 0.005299 0.375795 -0.044829 0.000718 20 H -0.000262 0.007394 0.005299 -0.044830 0.375795 0.000717 21 H 0.000000 -0.000001 0.379871 0.004915 0.004912 -0.069609 22 O -0.000026 0.000146 0.265480 -0.041708 0.229523 -0.049992 23 O -0.000001 -0.000005 0.265497 0.229512 -0.041709 -0.049993 19 20 21 22 23 1 C -0.000235 0.001155 -0.000031 0.002488 0.001437 2 C 0.001155 -0.000235 -0.000030 0.001435 0.002489 3 C 0.001523 -0.024667 0.000222 -0.020539 -0.000027 4 C -0.024679 0.001523 0.000222 -0.000026 -0.020544 5 H -0.000106 0.000012 0.000092 -0.000014 0.000500 6 H 0.000012 -0.000106 0.000092 0.000499 -0.000014 7 H -0.000047 -0.000275 0.000004 0.000674 -0.000014 8 H -0.000276 -0.000047 0.000004 -0.000014 0.000674 9 C -0.002769 0.000206 -0.000003 0.000181 0.000340 10 H 0.007397 -0.000489 -0.000001 -0.000005 0.000146 11 H -0.000262 0.000013 0.000000 -0.000001 -0.000026 12 C 0.000206 -0.002765 -0.000003 0.000340 0.000182 13 H 0.000013 -0.000262 0.000000 -0.000026 -0.000001 14 H -0.000488 0.007394 -0.000001 0.000146 -0.000005 15 C 0.005299 0.005299 0.379871 0.265480 0.265497 16 C 0.375795 -0.044830 0.004915 -0.041708 0.229512 17 C -0.044829 0.375795 0.004912 0.229523 -0.041709 18 H 0.000718 0.000717 -0.069609 -0.049992 -0.049993 19 H 0.596145 -0.000350 -0.000319 0.002104 -0.033543 20 H -0.000350 0.596140 -0.000319 -0.033546 0.002105 21 H -0.000319 -0.000319 0.635452 -0.033614 -0.033617 22 O 0.002104 -0.033546 -0.033614 8.217327 -0.045886 23 O -0.033543 0.002105 -0.033617 -0.045886 8.217322 Mulliken charges: 1 1 C -0.055794 2 C -0.055810 3 C -0.117213 4 C -0.117224 5 H 0.079580 6 H 0.079578 7 H 0.081785 8 H 0.081787 9 C -0.187157 10 H 0.086360 11 H 0.107701 12 C -0.187167 13 H 0.107703 14 H 0.086365 15 C 0.305343 16 C 0.129987 17 C 0.130004 18 H 0.086997 19 H 0.117537 20 H 0.117531 21 H 0.111761 22 O -0.494827 23 O -0.494825 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.023785 2 C 0.023768 3 C -0.035429 4 C -0.035437 9 C 0.006904 12 C 0.006902 15 C 0.504101 16 C 0.247524 17 C 0.247534 22 O -0.494827 23 O -0.494825 APT charges: 1 1 C -0.070073 2 C -0.070030 3 C 0.094610 4 C 0.094642 5 H 0.009608 6 H 0.009603 7 H -0.021803 8 H -0.021804 9 C 0.091072 10 H -0.044356 11 H -0.050449 12 C 0.091076 13 H -0.050455 14 H -0.044352 15 C 0.807126 16 C 0.310220 17 C 0.310270 18 H -0.126107 19 H 0.011993 20 H 0.011994 21 H -0.050845 22 O -0.645972 23 O -0.645969 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.060464 2 C -0.060427 3 C 0.072807 4 C 0.072838 9 C -0.003733 12 C -0.003731 15 C 0.630174 16 C 0.322213 17 C 0.322264 22 O -0.645972 23 O -0.645969 Electronic spatial extent (au): = 1484.5804 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1345 Y= 0.0001 Z= -1.0821 Tot= 1.0905 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.4515 YY= -66.3480 ZZ= -62.1800 XY= -0.0006 XZ= -2.8324 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5416 YY= -2.3548 ZZ= 1.8132 XY= -0.0006 XZ= -2.8324 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.8767 YYY= 0.0006 ZZZ= -0.9535 XYY= 4.1259 XXY= 0.0004 XXZ= 0.4490 XZZ= -10.9224 YZZ= -0.0003 YYZ= -2.7881 XYZ= 0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1038.8958 YYYY= -453.9228 ZZZZ= -375.3107 XXXY= -0.0014 XXXZ= -18.8840 YYYX= -0.0013 YYYZ= -0.0007 ZZZX= -10.4111 ZZZY= 0.0016 XXYY= -281.2660 XXZZ= -254.9060 YYZZ= -134.6257 XXYZ= -0.0029 YYXZ= -1.2659 ZZXY= -0.0007 N-N= 6.492802240697D+02 E-N=-2.463716865032D+03 KE= 4.958947021072D+02 Exact polarizability: 114.282 0.000 96.973 1.760 0.000 95.988 Approx polarizability: 164.587 0.004 178.098 17.144 0.002 168.035 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 --- -522.9979 -5.7791 -4.6953 -4.5818 -0.0003 -0.0001 Low frequencies --- 0.0005 66.1699 109.3382 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 12.1764421 6.5693880 5.5914798 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 -- -522.9979 66.1603 109.3376 Red. masses -- 7.0506 3.4185 2.2769 Frc consts -- 1.1363 0.0088 0.0160 IR Inten -- 0.5186 0.3242 1.3519 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 -0.03 -0.08 -0.09 0.01 -0.07 0.00 -0.02 2 6 0.01 -0.06 -0.03 0.08 -0.09 -0.01 -0.07 0.00 -0.02 3 6 0.28 -0.09 0.21 0.12 -0.04 -0.03 -0.03 0.00 -0.01 4 6 0.28 0.09 0.21 -0.12 -0.04 0.03 -0.03 0.00 -0.01 5 1 -0.20 0.00 -0.10 -0.16 -0.15 0.02 -0.10 0.00 -0.03 6 1 -0.20 0.00 -0.10 0.16 -0.15 -0.02 -0.10 0.00 -0.03 7 1 0.13 -0.06 0.10 0.21 -0.05 -0.05 -0.03 0.00 -0.02 8 1 0.13 0.06 0.10 -0.21 -0.05 0.05 -0.03 0.00 -0.02 9 6 0.00 0.00 0.01 0.02 0.07 0.11 0.02 0.00 0.04 10 1 -0.11 0.01 0.03 0.20 0.21 0.13 0.06 0.00 0.03 11 1 0.06 -0.02 -0.15 -0.01 0.00 0.33 0.01 0.00 0.08 12 6 0.00 0.00 0.01 -0.02 0.07 -0.11 0.02 0.00 0.04 13 1 0.06 0.02 -0.15 0.01 0.00 -0.33 0.01 0.00 0.08 14 1 -0.11 -0.01 0.03 -0.20 0.21 -0.13 0.06 0.00 0.03 15 6 -0.02 0.00 0.02 0.00 0.11 0.00 0.13 0.00 0.24 16 6 -0.28 -0.10 -0.23 0.03 -0.08 -0.07 0.00 0.00 -0.06 17 6 -0.28 0.10 -0.23 -0.03 -0.08 0.07 0.00 0.00 -0.06 18 1 -0.01 0.00 -0.01 0.00 0.02 0.00 -0.13 0.00 0.62 19 1 0.21 0.16 0.19 0.08 -0.19 -0.14 0.00 0.00 -0.06 20 1 0.21 -0.16 0.19 -0.08 -0.19 0.14 0.00 0.00 -0.06 21 1 -0.03 0.00 0.01 0.00 0.26 0.00 0.56 0.00 0.35 22 8 -0.01 0.00 0.02 -0.01 0.06 0.17 0.00 -0.01 -0.08 23 8 -0.01 0.00 0.02 0.01 0.06 -0.17 0.00 0.01 -0.08 4 5 6 A A A Frequencies -- 131.9806 162.5330 166.9784 Red. masses -- 4.3912 2.6106 4.6916 Frc consts -- 0.0451 0.0406 0.0771 IR Inten -- 0.0199 0.0410 1.0299 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.04 -0.04 -0.04 0.09 -0.03 0.22 0.00 0.13 2 6 0.08 -0.04 0.04 0.04 0.09 0.03 0.22 0.00 0.13 3 6 0.24 -0.10 0.12 0.03 0.02 0.06 0.03 0.00 0.08 4 6 -0.24 -0.10 -0.12 -0.03 0.02 -0.06 0.03 0.00 0.08 5 1 -0.13 -0.04 -0.07 -0.09 0.10 -0.07 0.38 0.00 0.21 6 1 0.13 -0.04 0.07 0.09 0.10 0.07 0.38 0.00 0.21 7 1 0.31 -0.11 0.16 0.05 0.02 0.13 0.03 0.00 0.10 8 1 -0.31 -0.11 -0.16 -0.05 0.02 -0.13 0.03 0.00 0.10 9 6 -0.14 -0.02 -0.08 0.11 -0.01 0.09 -0.08 0.00 -0.04 10 1 -0.22 -0.16 -0.11 0.40 0.13 0.09 -0.18 0.00 -0.01 11 1 -0.20 0.19 -0.12 0.09 -0.18 0.39 -0.05 0.00 -0.15 12 6 0.14 -0.02 0.08 -0.11 -0.01 -0.09 -0.08 0.00 -0.04 13 1 0.20 0.19 0.12 -0.09 -0.18 -0.39 -0.05 0.00 -0.15 14 1 0.22 -0.16 0.12 -0.40 0.13 -0.09 -0.18 0.00 -0.01 15 6 0.00 0.08 0.00 0.00 -0.01 0.00 -0.06 0.00 0.00 16 6 0.07 0.05 0.07 0.04 -0.04 0.03 0.03 0.00 0.05 17 6 -0.07 0.05 -0.07 -0.04 -0.04 -0.03 0.03 0.00 0.05 18 1 0.00 0.17 0.00 0.00 0.11 0.00 -0.23 0.00 0.24 19 1 0.00 0.04 0.03 -0.01 -0.04 0.01 0.13 -0.02 0.08 20 1 0.00 0.04 -0.03 0.01 -0.04 -0.01 0.13 0.02 0.08 21 1 0.00 0.00 0.00 0.00 -0.09 0.00 0.19 0.00 0.07 22 8 -0.06 0.05 -0.10 -0.09 -0.05 -0.12 -0.14 -0.02 -0.20 23 8 0.06 0.05 0.10 0.09 -0.05 0.12 -0.14 0.02 -0.20 7 8 9 A A A Frequencies -- 233.0291 265.3094 391.5300 Red. masses -- 4.1765 4.0956 3.2643 Frc consts -- 0.1336 0.1699 0.2948 IR Inten -- 0.0766 0.7659 3.5968 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.01 0.03 0.05 -0.01 -0.08 0.16 0.01 0.05 2 6 -0.05 -0.01 -0.03 0.05 0.01 -0.08 0.16 -0.01 0.05 3 6 -0.07 0.06 -0.07 0.05 0.01 -0.09 -0.14 0.01 -0.04 4 6 0.07 0.06 0.07 0.05 -0.01 -0.09 -0.14 -0.01 -0.04 5 1 0.08 -0.03 0.06 0.01 -0.01 -0.09 0.33 -0.02 0.16 6 1 -0.08 -0.03 -0.06 0.01 0.01 -0.09 0.33 0.02 0.16 7 1 -0.01 0.05 -0.13 0.06 0.01 -0.11 -0.25 0.03 -0.08 8 1 0.01 0.05 0.13 0.06 -0.01 -0.11 -0.25 -0.03 -0.08 9 6 -0.05 0.12 -0.06 0.24 0.00 0.07 -0.01 0.01 0.10 10 1 -0.28 0.05 -0.04 0.43 0.00 0.03 0.18 0.01 0.06 11 1 -0.02 0.21 -0.29 0.18 0.01 0.29 -0.06 -0.02 0.30 12 6 0.05 0.12 0.06 0.24 0.00 0.07 -0.01 -0.01 0.10 13 1 0.02 0.21 0.29 0.18 -0.01 0.29 -0.06 0.02 0.30 14 1 0.28 0.05 0.04 0.43 0.00 0.03 0.18 -0.01 0.06 15 6 0.00 0.10 0.00 -0.15 0.00 0.03 0.04 0.00 -0.01 16 6 0.08 -0.18 -0.03 -0.08 0.01 0.07 -0.10 0.00 -0.17 17 6 -0.08 -0.18 0.03 -0.08 -0.01 0.07 -0.10 0.00 -0.17 18 1 0.00 0.27 0.00 -0.18 0.00 0.08 0.08 0.00 -0.07 19 1 0.15 -0.25 -0.05 -0.13 -0.03 0.02 -0.16 0.03 -0.17 20 1 -0.15 -0.25 0.05 -0.13 0.03 0.02 -0.16 -0.03 -0.17 21 1 0.00 0.13 0.00 -0.10 0.00 0.05 -0.02 0.00 -0.02 22 8 -0.20 -0.05 -0.04 -0.16 0.00 0.00 0.05 0.01 0.04 23 8 0.20 -0.05 0.04 -0.16 0.00 0.00 0.05 -0.01 0.04 10 11 12 A A A Frequencies -- 527.8667 548.8430 582.5889 Red. masses -- 3.2740 5.4732 3.7758 Frc consts -- 0.5375 0.9714 0.7551 IR Inten -- 2.8745 0.0042 1.3041 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.03 0.08 -0.07 0.18 0.20 -0.12 0.03 -0.03 2 6 -0.23 0.03 -0.08 0.07 0.18 -0.20 0.12 0.03 0.03 3 6 0.09 -0.02 0.05 0.08 0.06 -0.16 -0.07 0.03 -0.03 4 6 -0.09 -0.02 -0.05 -0.08 0.06 0.16 0.07 0.03 0.03 5 1 0.52 0.08 0.20 -0.04 0.02 0.32 -0.27 0.01 -0.09 6 1 -0.52 0.08 -0.20 0.04 0.02 -0.32 0.27 0.01 0.09 7 1 -0.04 0.00 -0.02 -0.09 0.07 0.10 -0.04 0.03 0.02 8 1 0.04 0.00 0.02 0.09 0.07 -0.10 0.04 0.03 -0.02 9 6 -0.01 0.02 0.01 -0.16 -0.21 0.14 0.03 -0.01 0.00 10 1 0.14 0.05 -0.01 -0.25 -0.16 0.18 -0.10 -0.03 0.01 11 1 -0.07 0.03 0.20 -0.17 -0.13 0.06 0.07 -0.02 -0.16 12 6 0.01 0.02 -0.01 0.16 -0.21 -0.14 -0.03 -0.01 0.00 13 1 0.07 0.03 -0.20 0.17 -0.13 -0.06 -0.07 -0.02 0.16 14 1 -0.14 0.05 0.01 0.25 -0.16 -0.18 0.10 -0.03 -0.01 15 6 0.00 -0.02 0.00 0.00 0.03 0.00 0.00 -0.05 0.00 16 6 0.12 -0.01 0.10 -0.01 -0.02 -0.02 0.20 -0.01 0.22 17 6 -0.12 -0.01 -0.10 0.01 -0.02 0.02 -0.20 -0.01 -0.22 18 1 0.00 -0.08 0.00 0.00 0.03 0.00 0.00 -0.06 0.00 19 1 0.05 -0.05 0.03 0.00 -0.04 -0.03 0.36 0.06 0.34 20 1 -0.05 -0.05 -0.03 0.00 -0.04 0.03 -0.36 0.06 -0.34 21 1 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 -0.02 0.00 22 8 0.03 -0.01 0.05 -0.02 -0.01 0.00 0.04 -0.01 0.09 23 8 -0.03 -0.01 -0.05 0.02 -0.01 0.00 -0.04 -0.01 -0.09 13 14 15 A A A Frequencies -- 596.8528 701.2087 744.3403 Red. masses -- 5.4454 1.1726 6.5406 Frc consts -- 1.1429 0.3397 2.1351 IR Inten -- 2.3505 18.3870 1.4456 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.03 0.22 -0.05 -0.01 -0.01 0.03 0.00 0.01 2 6 -0.07 0.03 0.22 -0.05 0.01 -0.01 0.03 0.00 0.01 3 6 0.02 0.32 0.01 0.01 -0.04 0.01 0.00 -0.01 0.00 4 6 0.02 -0.32 0.01 0.01 0.04 0.01 0.00 0.01 0.00 5 1 -0.03 0.21 0.08 0.37 0.03 0.18 -0.20 -0.05 -0.09 6 1 -0.03 -0.21 0.08 0.37 -0.03 0.18 -0.20 0.05 -0.09 7 1 0.08 0.31 -0.01 0.40 -0.10 0.21 -0.17 0.02 -0.07 8 1 0.08 -0.31 -0.01 0.40 0.10 0.21 -0.17 -0.02 -0.07 9 6 0.13 -0.05 -0.13 0.00 -0.01 0.00 0.00 0.01 0.01 10 1 -0.09 0.04 -0.05 0.00 -0.02 0.00 -0.06 -0.03 0.01 11 1 0.09 0.10 -0.21 0.00 0.00 -0.01 0.01 0.03 -0.06 12 6 0.13 0.05 -0.13 0.00 0.01 0.00 0.00 -0.01 0.01 13 1 0.09 -0.10 -0.21 0.00 0.00 -0.01 0.01 -0.03 -0.06 14 1 -0.09 -0.04 -0.05 0.00 0.02 0.00 -0.06 0.03 0.01 15 6 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.20 0.00 0.07 16 6 -0.06 0.02 -0.08 0.01 0.02 -0.02 0.11 -0.03 -0.07 17 6 -0.06 -0.02 -0.08 0.01 -0.02 -0.02 0.11 0.03 -0.07 18 1 0.00 0.00 -0.01 -0.03 0.00 0.02 -0.38 0.00 0.27 19 1 -0.21 0.01 -0.16 -0.26 -0.07 -0.21 -0.01 0.27 0.13 20 1 -0.21 -0.01 -0.16 -0.26 0.07 -0.21 -0.01 -0.27 0.13 21 1 -0.02 0.00 0.00 -0.01 0.00 0.01 -0.08 0.00 0.12 22 8 0.00 0.01 0.01 0.00 0.03 0.00 0.01 0.39 0.01 23 8 0.00 -0.01 0.01 0.00 -0.03 0.00 0.01 -0.39 0.01 16 17 18 A A A Frequencies -- 777.7492 816.4884 817.5976 Red. masses -- 1.1463 1.5041 1.6578 Frc consts -- 0.4085 0.5908 0.6529 IR Inten -- 15.5584 26.7080 0.3336 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.02 -0.01 -0.01 -0.05 -0.07 -0.04 -0.07 2 6 0.04 0.00 0.02 0.01 -0.01 0.05 0.07 -0.04 0.07 3 6 0.01 -0.04 0.01 0.02 0.02 0.02 0.03 0.06 0.01 4 6 0.01 0.04 0.01 -0.02 0.02 -0.02 -0.03 0.06 -0.01 5 1 -0.28 -0.08 -0.09 0.20 0.05 0.02 0.22 -0.01 0.06 6 1 -0.28 0.08 -0.09 -0.20 0.05 -0.02 -0.22 -0.01 -0.06 7 1 -0.12 -0.02 -0.04 -0.12 0.04 -0.07 -0.48 0.14 -0.29 8 1 -0.12 0.02 -0.04 0.12 0.04 0.07 0.48 0.14 0.29 9 6 0.02 0.02 0.03 -0.05 -0.01 0.01 -0.04 -0.02 -0.01 10 1 -0.20 -0.11 0.02 0.09 0.02 -0.01 0.08 -0.03 -0.04 11 1 0.05 0.11 -0.20 -0.10 0.01 0.15 -0.08 -0.02 0.11 12 6 0.02 -0.02 0.03 0.05 -0.01 -0.01 0.04 -0.02 0.01 13 1 0.05 -0.11 -0.21 0.10 0.01 -0.15 0.08 -0.02 -0.11 14 1 -0.20 0.11 0.02 -0.09 0.02 0.01 -0.08 -0.03 0.04 15 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 16 6 0.01 0.02 0.00 -0.11 -0.06 0.02 0.06 0.06 -0.02 17 6 0.01 -0.02 0.00 0.11 -0.06 -0.02 -0.06 0.06 0.02 18 1 -0.01 0.00 0.00 0.00 0.10 0.00 0.00 -0.03 0.00 19 1 -0.37 -0.18 -0.33 0.37 0.20 0.43 -0.13 -0.04 -0.19 20 1 -0.37 0.18 -0.33 -0.37 0.20 -0.43 0.13 -0.05 0.19 21 1 0.00 0.00 0.00 0.00 0.04 0.00 0.00 0.05 0.00 22 8 0.00 -0.01 0.00 -0.02 0.01 0.01 -0.03 -0.04 0.02 23 8 0.00 0.01 0.00 0.02 0.01 -0.01 0.03 -0.04 -0.02 19 20 21 A A A Frequencies -- 833.5702 845.7818 866.0925 Red. masses -- 1.7078 1.8836 3.8554 Frc consts -- 0.6992 0.7939 1.7039 IR Inten -- 1.0444 1.4208 11.2100 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.06 -0.05 0.01 0.02 0.04 0.01 0.03 2 6 -0.01 0.00 0.06 -0.05 -0.01 0.02 -0.04 0.01 -0.03 3 6 0.00 -0.06 0.05 -0.07 -0.08 0.02 0.01 -0.03 0.00 4 6 0.00 0.06 0.05 -0.07 0.08 0.02 -0.01 -0.03 0.00 5 1 -0.13 -0.02 0.01 0.26 -0.02 0.20 -0.15 -0.01 -0.05 6 1 -0.13 0.02 0.01 0.26 0.02 0.20 0.15 -0.01 0.05 7 1 -0.12 -0.05 0.11 -0.26 -0.06 0.03 0.22 -0.06 0.12 8 1 -0.12 0.05 0.11 -0.26 0.06 0.03 -0.22 -0.06 -0.12 9 6 0.00 0.10 -0.12 0.12 0.10 -0.04 0.01 0.01 0.01 10 1 0.34 0.40 -0.06 -0.14 -0.10 -0.07 -0.03 0.00 0.01 11 1 0.02 -0.22 0.24 0.11 0.30 -0.28 0.03 0.01 -0.05 12 6 0.00 -0.10 -0.12 0.12 -0.10 -0.04 -0.01 0.00 -0.01 13 1 0.02 0.22 0.24 0.11 -0.30 -0.28 -0.03 0.01 0.05 14 1 0.34 -0.40 -0.06 -0.14 0.10 -0.07 0.03 0.00 -0.01 15 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.11 0.00 16 6 0.01 0.00 0.00 -0.01 0.00 -0.01 0.01 0.20 -0.10 17 6 0.01 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.20 0.10 18 1 -0.01 0.00 0.01 0.02 0.00 -0.01 0.00 0.03 0.00 19 1 -0.13 -0.07 -0.12 0.17 0.10 0.16 0.31 0.38 0.15 20 1 -0.13 0.07 -0.12 0.17 -0.10 0.16 -0.31 0.38 -0.15 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.26 0.00 22 8 0.00 0.00 0.00 0.00 -0.01 0.00 -0.15 -0.13 0.10 23 8 0.00 0.00 0.00 0.00 0.01 0.00 0.15 -0.13 -0.10 22 23 24 A A A Frequencies -- 923.1038 959.7783 960.8161 Red. masses -- 2.1411 1.2919 1.7757 Frc consts -- 1.0750 0.7012 0.9658 IR Inten -- 0.7701 0.1640 0.7504 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 0.05 0.06 -0.02 0.01 -0.13 0.04 0.03 2 6 0.02 -0.04 -0.05 0.06 0.02 0.01 0.13 0.04 -0.03 3 6 0.08 0.13 -0.03 -0.07 0.00 -0.01 -0.01 -0.10 0.00 4 6 -0.08 0.13 0.03 -0.07 0.00 -0.01 0.01 -0.10 0.00 5 1 0.09 -0.23 0.24 -0.31 -0.09 -0.14 0.53 0.12 0.32 6 1 -0.09 -0.23 -0.24 -0.31 0.09 -0.14 -0.53 0.12 -0.32 7 1 0.25 0.12 -0.08 0.40 -0.08 0.36 0.03 -0.11 0.10 8 1 -0.25 0.12 0.08 0.40 0.08 0.36 -0.03 -0.11 -0.10 9 6 0.10 -0.04 -0.10 0.02 0.03 -0.01 0.07 0.04 -0.01 10 1 0.22 -0.25 -0.21 -0.01 -0.02 -0.03 -0.09 0.05 0.02 11 1 0.16 -0.21 -0.12 -0.02 0.15 -0.01 0.09 0.07 -0.12 12 6 -0.10 -0.04 0.10 0.02 -0.03 -0.01 -0.07 0.04 0.01 13 1 -0.16 -0.21 0.12 -0.02 -0.15 -0.01 -0.09 0.07 0.12 14 1 -0.22 -0.25 0.21 -0.01 0.02 -0.03 0.09 0.05 -0.02 15 6 0.00 0.01 0.00 0.01 0.00 0.00 0.00 -0.03 0.00 16 6 -0.02 -0.01 0.00 0.00 0.03 -0.03 0.00 0.01 -0.02 17 6 0.02 -0.01 0.00 0.00 -0.03 -0.03 0.00 0.01 0.02 18 1 0.00 0.02 0.00 0.02 0.00 -0.01 0.00 -0.02 0.00 19 1 0.05 0.03 0.07 0.08 0.16 0.12 0.04 0.01 0.00 20 1 -0.05 0.03 -0.07 0.08 -0.16 0.12 -0.04 0.01 0.00 21 1 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 22 8 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.01 0.01 0.00 23 8 0.00 0.00 0.00 -0.01 0.01 0.01 0.01 0.01 0.00 25 26 27 A A A Frequencies -- 970.1240 1007.0383 1015.1592 Red. masses -- 3.5660 1.7362 5.8030 Frc consts -- 1.9774 1.0374 3.5235 IR Inten -- 62.0178 6.5520 2.2689 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.02 0.00 0.05 0.10 0.01 0.04 0.03 2 6 0.02 0.02 -0.02 0.00 0.05 -0.10 0.01 -0.04 0.03 3 6 0.00 -0.04 0.01 0.06 -0.08 0.02 -0.03 -0.02 -0.02 4 6 0.00 -0.04 -0.01 -0.06 -0.08 -0.02 -0.03 0.02 -0.02 5 1 -0.02 0.02 0.02 -0.34 -0.04 -0.02 -0.09 0.05 -0.02 6 1 0.02 0.02 -0.02 0.34 -0.04 0.02 -0.09 -0.05 -0.02 7 1 -0.07 -0.03 0.00 -0.50 0.01 -0.25 0.12 -0.05 -0.04 8 1 0.07 -0.03 0.00 0.50 0.01 0.25 0.12 0.05 -0.04 9 6 0.03 0.01 -0.01 0.06 0.03 -0.06 0.02 -0.03 -0.02 10 1 -0.02 0.03 0.00 0.04 0.00 -0.07 0.05 -0.09 -0.05 11 1 0.02 0.03 -0.02 0.05 0.04 -0.05 -0.01 0.04 0.02 12 6 -0.03 0.01 0.01 -0.06 0.03 0.06 0.02 0.03 -0.02 13 1 -0.02 0.03 0.02 -0.05 0.04 0.05 -0.01 -0.04 0.02 14 1 0.02 0.03 0.00 -0.04 0.00 0.07 0.05 0.09 -0.05 15 6 0.00 0.35 0.00 0.00 -0.02 0.00 0.39 0.00 -0.14 16 6 -0.05 0.00 0.08 -0.02 -0.02 -0.02 -0.21 -0.04 0.18 17 6 0.05 0.00 -0.08 0.02 -0.02 0.02 -0.21 0.04 0.18 18 1 0.00 0.23 0.00 0.00 -0.01 0.00 0.42 0.00 -0.21 19 1 -0.38 0.25 0.15 0.12 0.01 0.07 -0.22 -0.12 0.13 20 1 0.38 0.25 -0.15 -0.12 0.01 -0.07 -0.22 0.13 0.13 21 1 0.00 0.51 0.00 0.00 -0.05 0.00 0.31 0.00 -0.16 22 8 0.06 -0.17 0.02 0.00 0.02 0.00 0.00 0.18 -0.07 23 8 -0.06 -0.17 -0.02 0.00 0.02 0.00 0.00 -0.18 -0.07 28 29 30 A A A Frequencies -- 1022.4576 1044.4245 1068.8846 Red. masses -- 2.8211 2.0374 1.8665 Frc consts -- 1.7377 1.3094 1.2564 IR Inten -- 4.5584 5.0398 79.9788 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.12 -0.13 0.04 -0.02 -0.06 -0.01 -0.04 -0.01 2 6 0.01 0.12 -0.13 -0.04 -0.02 0.06 -0.01 0.04 -0.01 3 6 0.04 0.13 0.04 0.08 0.04 0.04 0.04 0.00 0.01 4 6 0.04 -0.13 0.04 -0.08 0.04 -0.04 0.04 0.00 0.01 5 1 0.18 -0.10 -0.07 0.06 -0.02 -0.05 0.03 -0.10 0.05 6 1 0.18 0.10 -0.07 -0.06 -0.02 0.05 0.03 0.10 0.05 7 1 -0.19 0.16 0.33 -0.12 0.08 -0.08 -0.14 0.02 -0.06 8 1 -0.19 -0.16 0.33 0.12 0.08 0.08 -0.14 -0.03 -0.06 9 6 -0.03 0.15 0.05 0.09 -0.01 0.15 -0.01 -0.01 0.01 10 1 -0.18 0.31 0.14 -0.40 -0.14 0.19 -0.03 0.06 0.04 11 1 -0.04 0.19 0.05 0.21 0.05 -0.40 0.05 -0.15 -0.04 12 6 -0.03 -0.15 0.05 -0.09 -0.01 -0.15 -0.01 0.01 0.01 13 1 -0.04 -0.19 0.05 -0.21 0.05 0.40 0.05 0.15 -0.04 14 1 -0.18 -0.31 0.14 0.40 -0.14 -0.19 -0.03 -0.06 0.04 15 6 0.03 0.00 -0.01 0.00 0.00 0.00 0.13 0.00 -0.01 16 6 -0.02 -0.02 0.03 -0.03 -0.01 0.01 0.05 0.10 -0.04 17 6 -0.02 0.02 0.03 0.03 -0.01 -0.01 0.05 -0.10 -0.04 18 1 0.03 0.00 -0.01 0.00 0.04 0.00 0.20 0.00 -0.12 19 1 -0.05 -0.10 -0.04 -0.01 0.01 0.03 -0.27 0.52 0.16 20 1 -0.05 0.10 -0.04 0.00 0.01 -0.03 -0.27 -0.52 0.16 21 1 0.04 0.00 -0.01 0.00 0.00 0.00 -0.05 0.00 -0.05 22 8 0.01 0.02 -0.01 -0.01 0.00 0.00 -0.09 0.00 0.03 23 8 0.01 -0.02 -0.01 0.01 0.00 0.00 -0.09 0.00 0.03 31 32 33 A A A Frequencies -- 1077.9955 1107.4623 1157.8805 Red. masses -- 3.0385 1.7214 1.5081 Frc consts -- 2.0804 1.2439 1.1913 IR Inten -- 1.2312 4.9528 8.3025 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 0.00 0.10 0.04 0.00 0.00 0.00 2 6 -0.01 0.00 0.01 0.00 -0.10 0.04 0.00 0.00 0.00 3 6 0.01 0.01 0.00 0.04 0.00 -0.06 -0.01 0.00 0.00 4 6 -0.01 0.01 0.00 0.04 0.00 -0.06 -0.01 0.00 0.00 5 1 0.02 0.02 -0.03 0.04 0.46 -0.16 0.00 0.03 -0.02 6 1 -0.02 0.02 0.03 0.04 -0.46 -0.16 0.00 -0.03 -0.02 7 1 0.02 0.01 -0.02 0.19 -0.02 -0.24 -0.01 0.00 0.05 8 1 -0.02 0.01 0.02 0.19 0.02 -0.24 -0.01 0.00 0.05 9 6 0.00 0.00 0.02 -0.03 0.11 0.04 0.00 0.00 0.00 10 1 -0.02 -0.03 0.01 -0.11 0.18 0.08 0.02 -0.04 -0.02 11 1 0.00 0.03 -0.04 -0.09 0.24 0.07 -0.01 0.01 0.01 12 6 0.00 0.00 -0.02 -0.03 -0.11 0.04 0.00 0.00 0.00 13 1 0.00 0.03 0.04 -0.09 -0.24 0.07 -0.01 -0.01 0.01 14 1 0.02 -0.03 -0.01 -0.11 -0.18 0.08 0.02 0.04 -0.02 15 6 0.00 0.14 0.00 0.01 0.00 0.00 0.04 0.00 0.18 16 6 0.13 0.00 -0.18 0.02 0.01 -0.01 0.02 -0.03 -0.01 17 6 -0.13 0.00 0.18 0.02 -0.01 -0.01 0.02 0.03 -0.01 18 1 0.00 -0.30 0.00 0.03 0.00 -0.02 0.46 0.00 -0.42 19 1 0.60 0.07 0.07 -0.05 0.08 0.02 0.07 -0.12 -0.06 20 1 -0.60 0.07 -0.07 -0.05 -0.08 0.02 0.07 0.12 -0.06 21 1 0.00 -0.01 0.00 -0.03 0.00 0.00 -0.71 0.00 0.01 22 8 0.12 -0.05 -0.09 -0.01 0.00 0.00 -0.02 0.02 -0.04 23 8 -0.12 -0.05 0.09 -0.01 0.00 0.00 -0.02 -0.02 -0.04 34 35 36 A A A Frequencies -- 1181.5998 1185.4251 1196.6497 Red. masses -- 1.1232 1.1605 2.1813 Frc consts -- 0.9239 0.9608 1.8403 IR Inten -- 43.3871 0.0070 264.0417 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 0.00 0.03 -0.02 0.00 0.00 0.00 2 6 0.00 -0.01 -0.01 0.00 0.03 0.02 0.00 0.00 0.00 3 6 0.00 0.00 0.02 0.02 -0.04 -0.06 0.00 0.00 0.00 4 6 0.00 0.00 0.02 -0.02 -0.04 0.06 0.00 0.00 0.00 5 1 0.06 0.37 -0.22 0.06 0.36 -0.21 -0.02 -0.17 0.10 6 1 0.06 -0.37 -0.22 -0.06 0.36 0.21 -0.02 0.17 0.10 7 1 -0.23 0.02 0.34 0.24 -0.05 -0.49 0.11 0.00 -0.15 8 1 -0.23 -0.02 0.34 -0.24 -0.05 0.49 0.11 0.00 -0.15 9 6 -0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 -0.01 10 1 0.14 -0.29 -0.14 0.02 -0.07 -0.03 -0.03 0.08 0.03 11 1 -0.03 0.01 0.04 0.04 -0.10 -0.02 -0.05 0.12 0.04 12 6 -0.01 0.01 -0.01 0.00 -0.01 0.01 0.00 0.00 -0.01 13 1 -0.03 -0.01 0.04 -0.04 -0.10 0.02 -0.05 -0.12 0.04 14 1 0.14 0.29 -0.14 -0.02 -0.07 0.03 -0.03 -0.08 0.03 15 6 0.03 0.00 -0.03 0.00 0.00 0.00 0.12 0.00 -0.06 16 6 0.03 0.00 -0.01 0.00 0.00 0.00 0.07 -0.04 -0.07 17 6 0.03 0.00 -0.01 0.00 0.00 0.00 0.07 0.04 -0.07 18 1 -0.03 0.00 0.04 0.00 0.01 0.00 0.03 0.00 0.06 19 1 -0.01 -0.03 -0.05 -0.03 0.00 -0.01 0.38 -0.38 -0.22 20 1 -0.01 0.03 -0.05 0.03 0.00 0.01 0.38 0.38 -0.22 21 1 0.09 0.00 -0.01 0.00 -0.01 0.00 0.17 0.00 -0.04 22 8 -0.03 0.00 0.02 0.00 0.00 0.00 -0.12 0.03 0.09 23 8 -0.03 0.00 0.02 0.00 0.00 0.00 -0.12 -0.03 0.09 37 38 39 A A A Frequencies -- 1206.2556 1224.4497 1280.9972 Red. masses -- 1.0778 1.1058 1.0912 Frc consts -- 0.9240 0.9768 1.0550 IR Inten -- 0.3476 2.7592 3.4840 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.01 2 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 -0.01 3 6 0.00 0.00 0.00 0.04 0.01 0.03 -0.02 0.00 -0.01 4 6 0.00 0.00 0.00 0.04 -0.01 0.03 0.02 0.00 0.01 5 1 0.00 0.01 0.00 -0.02 -0.18 0.09 -0.01 0.02 -0.01 6 1 0.00 0.01 0.00 -0.02 0.18 0.09 0.01 0.02 0.01 7 1 0.00 0.00 0.00 -0.01 0.02 -0.13 0.03 -0.01 -0.01 8 1 0.00 0.00 0.00 -0.01 -0.02 -0.13 -0.03 -0.01 0.01 9 6 0.00 0.00 0.00 -0.02 0.00 -0.03 0.04 -0.01 0.03 10 1 0.00 0.00 0.00 0.14 -0.21 -0.15 0.08 -0.42 -0.13 11 1 0.00 0.00 0.00 -0.25 0.43 0.28 -0.16 0.49 0.15 12 6 0.00 0.00 0.00 -0.02 0.00 -0.03 -0.04 -0.01 -0.03 13 1 0.00 0.00 0.00 -0.25 -0.43 0.28 0.16 0.49 -0.15 14 1 0.00 0.00 0.00 0.14 0.21 -0.15 -0.08 -0.42 0.13 15 6 0.00 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 16 6 -0.02 0.00 0.03 0.01 0.00 0.01 -0.01 0.01 0.01 17 6 0.02 0.00 -0.03 0.01 0.00 0.01 0.01 0.01 -0.01 18 1 0.00 -0.65 0.00 -0.01 0.00 0.00 0.00 0.04 0.00 19 1 0.03 -0.08 -0.02 -0.12 0.07 0.02 0.01 -0.05 -0.03 20 1 -0.03 -0.08 0.02 -0.12 -0.07 0.02 -0.01 -0.05 0.03 21 1 0.00 0.74 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 22 8 -0.01 0.01 -0.03 0.01 -0.01 -0.01 0.00 0.00 0.00 23 8 0.01 0.01 0.03 0.01 0.01 -0.01 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1300.8871 1315.7709 1359.3660 Red. masses -- 1.2560 1.9282 1.3331 Frc consts -- 1.2523 1.9668 1.4514 IR Inten -- 0.6181 8.6661 0.9238 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 -0.05 0.06 -0.01 -0.03 0.02 2 6 0.00 0.00 0.00 -0.02 0.05 0.06 0.01 -0.03 -0.02 3 6 0.00 0.00 0.00 0.06 0.02 -0.08 0.01 -0.01 -0.03 4 6 0.00 0.00 0.00 0.06 -0.02 -0.08 -0.01 -0.01 0.03 5 1 0.00 -0.02 0.01 -0.04 -0.14 0.12 0.03 0.22 -0.12 6 1 0.00 -0.02 -0.01 -0.04 0.14 0.12 -0.03 0.22 0.12 7 1 -0.01 0.00 -0.01 0.06 0.02 -0.04 -0.16 -0.01 0.28 8 1 0.01 0.00 0.01 0.06 -0.02 -0.04 0.16 -0.01 -0.28 9 6 0.00 0.00 0.00 -0.06 0.13 0.05 -0.05 0.08 0.05 10 1 0.00 -0.05 -0.01 0.23 -0.42 -0.23 0.18 -0.37 -0.17 11 1 -0.02 0.04 0.02 0.13 -0.27 -0.13 0.13 -0.29 -0.13 12 6 0.00 0.00 0.00 -0.06 -0.13 0.05 0.05 0.08 -0.05 13 1 0.02 0.04 -0.02 0.13 0.27 -0.13 -0.13 -0.29 0.13 14 1 0.00 -0.05 0.01 0.23 0.42 -0.23 -0.18 -0.37 0.17 15 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.06 -0.06 -0.05 -0.02 0.02 0.00 0.00 0.00 0.00 17 6 -0.06 -0.06 0.05 -0.02 -0.02 0.00 0.00 0.00 0.00 18 1 0.00 -0.40 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 19 1 -0.36 0.46 0.22 0.13 -0.07 -0.02 -0.01 0.00 0.00 20 1 0.36 0.46 -0.22 0.13 0.07 -0.02 0.01 0.00 0.00 21 1 0.00 -0.16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 22 8 -0.02 0.03 0.01 0.00 0.01 0.00 0.00 0.00 0.00 23 8 0.02 0.03 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1396.4321 1452.0881 1455.9683 Red. masses -- 1.5739 1.3486 2.7886 Frc consts -- 1.8083 1.6754 3.4829 IR Inten -- 2.6868 4.8781 55.4523 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 -0.02 0.00 0.00 0.00 -0.01 -0.08 0.05 2 6 0.00 0.06 0.02 0.00 0.00 0.00 -0.01 0.08 0.05 3 6 -0.06 -0.04 0.08 0.00 0.00 0.00 0.06 -0.06 -0.07 4 6 0.06 -0.04 -0.08 0.00 0.00 0.00 0.07 0.06 -0.07 5 1 -0.06 -0.41 0.26 0.00 0.01 -0.01 -0.02 0.09 -0.06 6 1 0.06 -0.41 -0.26 0.00 0.01 0.01 -0.02 -0.09 -0.06 7 1 0.16 -0.05 -0.33 -0.01 0.00 0.01 -0.20 -0.04 0.15 8 1 -0.16 -0.05 0.33 0.01 0.00 -0.01 -0.20 0.04 0.15 9 6 -0.06 0.05 0.06 0.00 0.00 0.00 -0.01 -0.07 0.00 10 1 0.10 -0.22 -0.07 -0.01 0.00 0.00 -0.01 0.20 0.10 11 1 0.05 -0.17 -0.08 -0.01 0.01 0.02 -0.12 0.24 0.04 12 6 0.06 0.05 -0.06 0.00 0.00 0.00 -0.01 0.07 0.00 13 1 -0.05 -0.17 0.08 0.01 0.01 -0.02 -0.12 -0.24 0.04 14 1 -0.10 -0.22 0.07 0.01 0.00 0.00 -0.01 -0.20 0.10 15 6 0.00 0.00 0.00 0.00 -0.12 0.00 -0.02 0.00 0.02 16 6 0.00 0.00 0.00 0.05 -0.03 -0.04 -0.07 0.22 0.01 17 6 0.00 0.00 0.00 -0.05 -0.03 0.04 -0.07 -0.22 0.01 18 1 0.00 0.03 0.00 0.00 0.69 0.00 0.05 0.00 -0.07 19 1 0.00 0.00 0.00 -0.11 0.15 0.05 0.40 -0.16 -0.17 20 1 0.00 0.00 0.00 0.10 0.15 -0.05 0.40 0.16 -0.17 21 1 0.00 0.04 0.00 0.00 0.65 0.00 0.01 0.00 0.03 22 8 0.00 0.00 0.00 0.04 0.02 -0.02 0.02 0.03 -0.01 23 8 0.00 0.00 0.00 -0.04 0.02 0.02 0.02 -0.03 -0.01 46 47 48 A A A Frequencies -- 1475.5909 1500.6857 1522.8955 Red. masses -- 1.8949 1.0932 1.1547 Frc consts -- 2.4309 1.4505 1.5778 IR Inten -- 13.3827 0.7426 8.9412 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.12 -0.03 -0.01 -0.01 0.02 0.00 -0.02 0.01 2 6 0.02 0.12 -0.03 0.01 -0.01 -0.02 0.00 0.02 0.01 3 6 -0.06 -0.01 0.13 0.00 0.00 0.01 0.00 -0.01 -0.01 4 6 -0.06 0.01 0.13 0.00 0.00 -0.01 0.00 0.01 -0.01 5 1 0.07 0.25 -0.27 0.00 0.05 -0.01 0.00 0.01 -0.01 6 1 0.07 -0.25 -0.27 0.00 0.05 0.01 0.00 -0.01 -0.01 7 1 0.21 -0.01 -0.47 0.01 0.00 -0.02 -0.02 0.00 0.02 8 1 0.21 0.01 -0.47 -0.01 0.00 0.02 -0.02 0.00 0.02 9 6 0.01 0.02 -0.01 -0.03 -0.04 0.03 -0.04 -0.03 0.04 10 1 0.12 -0.08 -0.08 0.45 0.21 0.01 0.45 0.22 0.01 11 1 0.06 -0.05 -0.08 0.01 0.24 -0.43 0.01 0.24 -0.42 12 6 0.01 -0.02 -0.01 0.03 -0.04 -0.03 -0.04 0.03 0.04 13 1 0.06 0.05 -0.08 -0.01 0.24 0.43 0.01 -0.24 -0.42 14 1 0.12 0.08 -0.08 -0.45 0.21 -0.01 0.45 -0.22 0.01 15 6 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 16 6 -0.01 0.05 0.00 0.00 0.00 0.00 0.01 -0.04 0.00 17 6 -0.01 -0.05 0.00 0.00 0.00 0.00 0.01 0.04 0.00 18 1 0.01 0.00 -0.02 0.00 0.01 0.00 -0.02 0.00 0.03 19 1 0.06 -0.03 -0.05 -0.02 0.01 0.00 -0.07 0.03 0.04 20 1 0.06 0.03 -0.05 0.02 0.01 0.00 -0.07 -0.03 0.04 21 1 0.00 0.00 0.01 0.00 0.01 0.00 -0.02 0.00 -0.01 22 8 0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 23 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 49 50 51 A A A Frequencies -- 1558.5586 1565.1470 1606.7153 Red. masses -- 1.1614 3.6968 3.9082 Frc consts -- 1.6622 5.3356 5.9444 IR Inten -- 11.4540 9.1682 1.7509 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.02 0.02 0.23 -0.11 -0.07 -0.12 0.22 2 6 0.00 0.04 0.02 0.02 -0.23 -0.11 0.07 -0.12 -0.22 3 6 0.01 -0.02 -0.02 -0.04 0.09 0.11 -0.09 0.09 0.22 4 6 0.01 0.02 -0.02 -0.04 -0.09 0.11 0.09 0.09 -0.22 5 1 0.00 0.04 -0.03 -0.01 -0.20 0.16 -0.01 0.45 -0.09 6 1 0.00 -0.04 -0.03 -0.01 0.20 0.16 0.01 0.45 0.09 7 1 -0.01 -0.02 0.00 0.03 0.10 0.01 0.15 0.11 -0.25 8 1 -0.01 0.02 0.00 0.03 -0.10 0.01 -0.15 0.11 0.25 9 6 0.00 0.00 0.00 -0.01 0.03 0.01 -0.02 -0.01 0.03 10 1 -0.06 0.00 0.01 0.27 -0.02 -0.07 -0.20 0.00 0.07 11 1 -0.01 -0.01 0.05 0.06 0.00 -0.22 -0.03 -0.05 0.12 12 6 0.00 0.00 0.00 -0.01 -0.03 0.01 0.02 -0.01 -0.03 13 1 -0.01 0.01 0.05 0.06 0.00 -0.22 0.03 -0.05 -0.12 14 1 -0.06 0.00 0.01 0.27 0.02 -0.07 0.20 0.00 -0.07 15 6 0.08 0.00 -0.04 0.03 0.00 -0.01 0.00 0.00 0.00 16 6 -0.01 -0.02 0.00 -0.01 0.18 0.02 -0.01 0.00 0.00 17 6 -0.01 0.02 0.00 -0.01 -0.18 0.02 0.01 0.00 0.00 18 1 -0.38 0.00 0.58 -0.18 0.00 0.27 0.00 0.00 0.00 19 1 0.00 0.00 0.02 0.13 -0.08 -0.17 0.02 0.01 0.02 20 1 0.00 0.00 0.02 0.13 0.08 -0.17 -0.02 0.01 -0.02 21 1 -0.66 0.00 -0.20 -0.34 0.00 -0.09 0.00 0.00 0.00 22 8 0.01 -0.01 0.00 0.01 0.02 -0.01 0.00 0.00 0.00 23 8 0.01 0.01 0.00 0.01 -0.02 -0.01 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2952.7192 3014.7914 3030.0619 Red. masses -- 1.0719 1.0609 1.0606 Frc consts -- 5.5059 5.6814 5.7370 IR Inten -- 202.8090 36.2585 74.7223 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.03 0.00 8 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 9 6 0.00 0.00 0.00 0.04 0.03 -0.02 -0.03 -0.03 0.02 10 1 0.00 0.00 0.00 0.09 -0.14 0.39 -0.10 0.16 -0.43 11 1 0.01 0.00 0.00 -0.52 -0.17 -0.15 0.48 0.16 0.14 12 6 0.00 0.00 0.00 -0.04 0.03 0.02 -0.03 0.03 0.02 13 1 0.01 0.00 0.00 0.52 -0.17 0.15 0.48 -0.16 0.14 14 1 0.00 0.00 0.00 -0.09 -0.14 -0.39 -0.10 -0.16 -0.43 15 6 -0.07 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.79 0.00 0.58 0.00 0.00 0.00 -0.01 0.00 -0.01 19 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.02 0.00 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3033.9349 3058.1971 3095.8694 Red. masses -- 1.1039 1.1036 1.0958 Frc consts -- 5.9870 6.0811 6.1879 IR Inten -- 2.5987 52.0545 40.0281 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 8 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 9 6 -0.04 0.00 -0.05 -0.04 0.00 -0.05 0.00 0.00 0.00 10 1 0.10 -0.20 0.52 0.09 -0.19 0.48 0.00 0.00 0.00 11 1 0.39 0.14 0.09 0.43 0.15 0.11 0.00 0.00 0.00 12 6 0.04 0.01 0.05 -0.04 0.00 -0.05 0.00 0.00 0.00 13 1 -0.38 0.14 -0.09 0.43 -0.15 0.11 0.00 0.00 0.00 14 1 -0.10 -0.20 -0.52 0.09 0.19 0.48 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.09 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 -0.07 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.23 0.00 -0.96 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3158.4385 3161.3455 3181.0434 Red. masses -- 1.0859 1.0880 1.0912 Frc consts -- 6.3822 6.4063 6.5055 IR Inten -- 16.6958 2.0186 26.5614 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.02 0.01 -0.01 -0.01 0.02 -0.02 -0.04 2 6 0.01 0.01 -0.02 0.01 0.01 -0.01 -0.02 -0.02 0.04 3 6 -0.01 -0.05 0.00 -0.01 -0.06 0.00 0.00 -0.03 0.00 4 6 0.01 -0.05 0.00 -0.01 0.06 0.00 0.00 -0.03 0.00 5 1 0.12 -0.16 -0.24 -0.08 0.10 0.16 -0.26 0.31 0.49 6 1 -0.12 -0.16 0.24 -0.08 -0.10 0.16 0.26 0.31 -0.49 7 1 0.08 0.62 0.03 0.09 0.67 0.03 0.04 0.30 0.02 8 1 -0.09 0.63 -0.03 0.09 -0.66 0.03 -0.04 0.30 -0.02 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.01 -0.02 0.00 -0.01 0.03 0.00 0.00 -0.01 11 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 14 1 0.00 0.01 0.02 0.00 0.01 0.03 0.00 0.00 0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3196.7950 3234.7773 3254.3845 Red. masses -- 1.0972 1.0891 1.1028 Frc consts -- 6.6065 6.7143 6.8815 IR Inten -- 22.7693 0.1547 7.2766 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.02 0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.27 0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.27 -0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.03 -0.20 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 8 1 -0.03 0.20 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.01 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 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.02 0.04 -0.04 -0.02 -0.04 0.04 17 6 0.00 0.00 0.00 -0.02 0.04 0.04 -0.02 0.04 0.04 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 19 1 0.00 0.00 0.00 -0.21 -0.43 0.52 0.21 0.44 -0.51 20 1 0.00 0.00 0.00 0.21 -0.43 -0.52 0.21 -0.44 -0.51 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 923.288971805.702881945.32399 X 0.99964 -0.00001 -0.02682 Y 0.00001 1.00000 -0.00002 Z 0.02682 0.00002 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09381 0.04797 0.04452 Rotational constants (GHZ): 1.95469 0.99947 0.92773 1 imaginary frequencies ignored. Zero-point vibrational energy 506372.1 (Joules/Mol) 121.02584 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 95.19 157.31 189.89 233.85 240.24 (Kelvin) 335.28 381.72 563.32 759.48 789.66 838.21 858.74 1008.88 1070.94 1119.01 1174.74 1176.34 1199.32 1216.89 1246.11 1328.14 1380.91 1382.40 1395.79 1448.90 1460.59 1471.09 1502.69 1537.88 1550.99 1593.39 1665.93 1700.06 1705.56 1721.71 1735.53 1761.71 1843.07 1871.68 1893.10 1955.82 2009.15 2089.23 2094.81 2123.04 2159.15 2191.10 2242.42 2251.89 2311.70 4248.30 4337.61 4359.58 4365.15 4400.06 4454.26 4544.28 4548.47 4576.81 4599.47 4654.12 4682.33 Zero-point correction= 0.192867 (Hartree/Particle) Thermal correction to Energy= 0.202370 Thermal correction to Enthalpy= 0.203314 Thermal correction to Gibbs Free Energy= 0.157850 Sum of electronic and zero-point Energies= -500.315517 Sum of electronic and thermal Energies= -500.306014 Sum of electronic and thermal Enthalpies= -500.305070 Sum of electronic and thermal Free Energies= -500.350534 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 126.989 36.785 95.687 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.563 Vibrational 125.212 30.823 25.156 Vibration 1 0.598 1.970 4.264 Vibration 2 0.606 1.942 3.281 Vibration 3 0.612 1.921 2.917 Vibration 4 0.623 1.888 2.520 Vibration 5 0.624 1.883 2.469 Vibration 6 0.654 1.790 1.855 Vibration 7 0.671 1.737 1.627 Vibration 8 0.759 1.488 0.994 Vibration 9 0.883 1.188 0.592 Vibration 10 0.904 1.142 0.547 Vibration 11 0.939 1.069 0.481 Vibration 12 0.955 1.038 0.455 Q Log10(Q) Ln(Q) Total Bot 0.247776D-72 -72.605941 -167.181357 Total V=0 0.127793D+17 16.106507 37.086603 Vib (Bot) 0.521369D-86 -86.282854 -198.673614 Vib (Bot) 1 0.311890D+01 0.494001 1.137480 Vib (Bot) 2 0.187347D+01 0.272646 0.627791 Vib (Bot) 3 0.154389D+01 0.188616 0.434305 Vib (Bot) 4 0.124287D+01 0.094425 0.217421 Vib (Bot) 5 0.120808D+01 0.082095 0.189031 Vib (Bot) 6 0.844083D+00 -0.073615 -0.169504 Vib (Bot) 7 0.730168D+00 -0.136577 -0.314481 Vib (Bot) 8 0.458035D+00 -0.339102 -0.780810 Vib (Bot) 9 0.303574D+00 -0.517736 -1.192130 Vib (Bot) 10 0.286251D+00 -0.543253 -1.250887 Vib (Bot) 11 0.260882D+00 -0.583556 -1.343688 Vib (Bot) 12 0.250988D+00 -0.600347 -1.382350 Vib (V=0) 0.268902D+03 2.429594 5.594346 Vib (V=0) 1 0.365872D+01 0.563329 1.297114 Vib (V=0) 2 0.243904D+01 0.387219 0.891605 Vib (V=0) 3 0.212284D+01 0.326916 0.752753 Vib (V=0) 4 0.183967D+01 0.264740 0.609587 Vib (V=0) 5 0.180746D+01 0.257069 0.591923 Vib (V=0) 6 0.148106D+01 0.170572 0.392757 Vib (V=0) 7 0.138495D+01 0.141436 0.325667 Vib (V=0) 8 0.117808D+01 0.071176 0.163888 Vib (V=0) 9 0.108494D+01 0.035407 0.081527 Vib (V=0) 10 0.107614D+01 0.031870 0.073382 Vib (V=0) 11 0.106397D+01 0.026928 0.062005 Vib (V=0) 12 0.105946D+01 0.025084 0.057759 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.644665D+06 5.809334 13.376487 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000141 0.000003049 0.000000678 2 6 -0.000000888 -0.000003554 -0.000001260 3 6 0.000000215 0.000003036 0.000000239 4 6 -0.000000974 -0.000002073 0.000000424 5 1 0.000000470 0.000000007 -0.000000641 6 1 -0.000000577 0.000000074 -0.000001115 7 1 0.000000178 -0.000000194 0.000001010 8 1 0.000001811 0.000000396 0.000002559 9 6 -0.000002723 0.000011430 -0.000001347 10 1 -0.000001153 0.000001587 0.000000064 11 1 -0.000001867 0.000002788 -0.000002358 12 6 -0.000002871 -0.000011285 0.000000474 13 1 -0.000001371 -0.000003194 -0.000002837 14 1 -0.000001329 -0.000000852 0.000000211 15 6 -0.000006770 -0.000007544 0.000009603 16 6 0.000005883 -0.000008710 -0.000014014 17 6 0.000006840 0.000000538 -0.000012900 18 1 -0.000001214 -0.000001835 0.000001753 19 1 0.000001784 -0.000002881 -0.000002863 20 1 0.000000860 0.000001976 -0.000002168 21 1 -0.000003395 0.000000208 0.000004986 22 8 0.000004418 0.000013357 0.000008782 23 8 0.000002815 0.000003676 0.000010720 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014014 RMS 0.000004773 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000014228 RMS 0.000003158 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 --- -0.03069 0.00063 0.00200 0.00348 0.00458 Eigenvalues --- 0.01306 0.01322 0.01421 0.01616 0.01933 Eigenvalues --- 0.02124 0.02344 0.02519 0.02918 0.02963 Eigenvalues --- 0.03460 0.03960 0.04147 0.04426 0.04585 Eigenvalues --- 0.04933 0.05188 0.05338 0.05377 0.07061 Eigenvalues --- 0.07243 0.08107 0.08282 0.08309 0.09003 Eigenvalues --- 0.09824 0.10302 0.10534 0.11528 0.11667 Eigenvalues --- 0.11768 0.13195 0.14209 0.18120 0.19392 Eigenvalues --- 0.24394 0.25446 0.26695 0.27825 0.28228 Eigenvalues --- 0.31135 0.31985 0.32367 0.32922 0.33151 Eigenvalues --- 0.33165 0.33535 0.34475 0.35340 0.35347 Eigenvalues --- 0.35767 0.35906 0.36979 0.36985 0.40513 Eigenvalues --- 0.42293 0.43280 0.44124 Eigenvectors required to have negative eigenvalues: R11 R8 D73 D75 D79 1 0.56955 0.56953 -0.17246 0.17241 0.15232 D82 D6 D12 D37 D17 1 -0.15227 0.12039 -0.12038 -0.11463 0.11462 Angle between quadratic step and forces= 68.90 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00013835 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 2.66571 0.00000 0.00000 0.00000 0.00000 2.66572 R2 2.61367 0.00000 0.00000 -0.00001 -0.00001 2.61367 R3 2.05285 0.00000 0.00000 0.00000 0.00000 2.05285 R4 2.61367 0.00000 0.00000 0.00000 0.00000 2.61367 R5 2.05285 0.00000 0.00000 0.00000 0.00000 2.05285 R6 2.05651 0.00000 0.00000 0.00000 0.00000 2.05651 R7 2.86173 0.00000 0.00000 -0.00001 -0.00001 2.86172 R8 4.34182 -0.00001 0.00000 -0.00025 -0.00025 4.34157 R9 2.05651 0.00000 0.00000 0.00000 0.00000 2.05651 R10 2.86173 0.00000 0.00000 -0.00001 -0.00001 2.86172 R11 4.34148 0.00000 0.00000 0.00009 0.00009 4.34157 R12 2.07396 0.00000 0.00000 0.00000 0.00000 2.07396 R13 2.07458 0.00000 0.00000 0.00000 0.00000 2.07458 R14 2.94246 0.00001 0.00000 0.00005 0.00005 2.94251 R15 2.07458 0.00000 0.00000 0.00000 0.00000 2.07458 R16 2.07396 0.00000 0.00000 0.00000 0.00000 2.07396 R17 2.08769 0.00000 0.00000 0.00001 0.00001 2.08770 R18 2.06701 0.00000 0.00000 0.00001 0.00001 2.06702 R19 2.68511 0.00000 0.00000 -0.00003 -0.00003 2.68508 R20 2.68506 0.00001 0.00000 0.00002 0.00002 2.68508 R21 2.61518 -0.00001 0.00000 -0.00001 -0.00001 2.61517 R22 2.04264 0.00000 0.00000 0.00000 0.00000 2.04265 R23 2.63205 0.00001 0.00000 0.00003 0.00003 2.63208 R24 2.04264 0.00000 0.00000 0.00001 0.00001 2.04265 R25 2.63205 0.00000 0.00000 0.00003 0.00003 2.63208 A1 2.06879 0.00000 0.00000 0.00000 0.00000 2.06879 A2 2.09084 0.00000 0.00000 0.00000 0.00000 2.09085 A3 2.09656 0.00000 0.00000 0.00000 0.00000 2.09656 A4 2.06880 0.00000 0.00000 -0.00001 -0.00001 2.06879 A5 2.09084 0.00000 0.00000 0.00000 0.00000 2.09085 A6 2.09657 0.00000 0.00000 -0.00001 -0.00001 2.09656 A7 2.07655 0.00000 0.00000 -0.00003 -0.00003 2.07652 A8 2.10502 0.00000 0.00000 0.00004 0.00004 2.10505 A9 1.69933 0.00000 0.00000 -0.00004 -0.00004 1.69929 A10 2.02401 0.00000 0.00000 -0.00001 -0.00001 2.02401 A11 1.73708 0.00000 0.00000 0.00000 0.00000 1.73708 A12 1.64500 0.00000 0.00000 0.00003 0.00003 1.64503 A13 2.07654 0.00000 0.00000 -0.00002 -0.00002 2.07652 A14 2.10504 0.00000 0.00000 0.00002 0.00002 2.10505 A15 1.69934 0.00000 0.00000 -0.00005 -0.00005 1.69929 A16 2.02400 0.00000 0.00000 0.00001 0.00001 2.02401 A17 1.73702 0.00000 0.00000 0.00006 0.00006 1.73708 A18 1.64503 0.00000 0.00000 0.00000 0.00000 1.64503 A19 1.92308 0.00000 0.00000 -0.00001 -0.00001 1.92307 A20 1.88515 0.00000 0.00000 0.00000 0.00000 1.88515 A21 1.96916 0.00000 0.00000 -0.00001 -0.00001 1.96915 A22 1.83810 0.00000 0.00000 -0.00001 -0.00001 1.83810 A23 1.93715 0.00000 0.00000 0.00000 0.00000 1.93715 A24 1.90573 0.00000 0.00000 0.00002 0.00002 1.90575 A25 1.96916 0.00000 0.00000 -0.00001 -0.00001 1.96915 A26 1.88513 0.00000 0.00000 0.00002 0.00002 1.88515 A27 1.92309 0.00000 0.00000 -0.00002 -0.00002 1.92307 A28 1.90573 0.00000 0.00000 0.00003 0.00003 1.90575 A29 1.93715 0.00000 0.00000 0.00000 0.00000 1.93715 A30 1.83811 0.00000 0.00000 -0.00001 -0.00001 1.83810 A31 1.92831 0.00000 0.00000 -0.00001 -0.00001 1.92830 A32 1.91838 0.00000 0.00000 0.00001 0.00001 1.91839 A33 1.91838 0.00000 0.00000 0.00000 0.00000 1.91839 A34 1.91295 0.00000 0.00000 0.00002 0.00002 1.91297 A35 1.91296 0.00000 0.00000 0.00001 0.00001 1.91297 A36 1.87202 -0.00001 0.00000 -0.00004 -0.00004 1.87199 A37 1.86860 0.00000 0.00000 -0.00004 -0.00004 1.86856 A38 1.54492 0.00000 0.00000 0.00013 0.00013 1.54505 A39 1.78676 -0.00001 0.00000 -0.00021 -0.00021 1.78655 A40 2.21780 0.00000 0.00000 -0.00001 -0.00001 2.21779 A41 1.90139 0.00000 0.00000 0.00001 0.00001 1.90140 A42 2.03560 0.00000 0.00000 0.00005 0.00005 2.03565 A43 1.86851 0.00000 0.00000 0.00005 0.00005 1.86856 A44 1.54495 0.00000 0.00000 0.00010 0.00010 1.54505 A45 1.78671 -0.00001 0.00000 -0.00016 -0.00016 1.78655 A46 2.21781 0.00000 0.00000 -0.00002 -0.00002 2.21779 A47 1.90144 0.00000 0.00000 -0.00004 -0.00004 1.90140 A48 2.03559 0.00000 0.00000 0.00006 0.00006 2.03565 A49 1.84816 0.00001 0.00000 0.00002 0.00002 1.84818 A50 1.84820 0.00000 0.00000 -0.00002 -0.00002 1.84818 D1 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D2 -2.89449 0.00000 0.00000 0.00001 0.00001 -2.89449 D3 2.89454 0.00000 0.00000 -0.00005 -0.00005 2.89448 D4 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D5 2.98785 0.00000 0.00000 0.00004 0.00004 2.98789 D6 -0.58324 0.00000 0.00000 0.00004 0.00004 -0.58320 D7 1.15166 0.00000 0.00000 0.00001 0.00001 1.15167 D8 0.09421 0.00000 0.00000 0.00003 0.00003 0.09424 D9 2.80630 0.00000 0.00000 0.00003 0.00003 2.80633 D10 -1.74199 0.00000 0.00000 0.00000 0.00000 -1.74199 D11 -2.98788 0.00000 0.00000 -0.00001 -0.00001 -2.98789 D12 0.58322 0.00000 0.00000 -0.00002 -0.00002 0.58320 D13 -1.15163 0.00000 0.00000 -0.00004 -0.00004 -1.15166 D14 -0.09417 0.00000 0.00000 -0.00007 -0.00007 -0.09424 D15 -2.80625 0.00000 0.00000 -0.00008 -0.00008 -2.80633 D16 1.74209 0.00000 0.00000 -0.00010 -0.00010 1.74199 D17 -0.55272 0.00000 0.00000 0.00012 0.00012 -0.55261 D18 1.55539 0.00000 0.00000 0.00016 0.00016 1.55555 D19 -2.72857 0.00000 0.00000 0.00014 0.00014 -2.72843 D20 3.00607 0.00000 0.00000 0.00011 0.00011 3.00618 D21 -1.16901 0.00000 0.00000 0.00015 0.00015 -1.16885 D22 0.83022 0.00000 0.00000 0.00014 0.00014 0.83036 D23 1.21262 0.00000 0.00000 0.00009 0.00009 1.21271 D24 -2.96245 0.00000 0.00000 0.00014 0.00014 -2.96232 D25 -0.96323 0.00000 0.00000 0.00012 0.00012 -0.96311 D26 0.99609 0.00000 0.00000 0.00016 0.00016 0.99625 D27 -3.04396 0.00000 0.00000 0.00018 0.00018 -3.04378 D28 -1.00261 0.00000 0.00000 0.00025 0.00025 -1.00236 D29 3.11024 0.00000 0.00000 0.00012 0.00012 3.11036 D30 -0.92980 0.00000 0.00000 0.00014 0.00014 -0.92966 D31 1.11155 0.00000 0.00000 0.00021 0.00021 1.11176 D32 -1.12675 0.00000 0.00000 0.00012 0.00012 -1.12663 D33 1.11639 0.00000 0.00000 0.00014 0.00014 1.11653 D34 -3.12545 0.00000 0.00000 0.00021 0.00021 -3.12524 D35 2.72838 0.00000 0.00000 0.00005 0.00005 2.72843 D36 -1.55558 0.00000 0.00000 0.00004 0.00004 -1.55554 D37 0.55255 0.00000 0.00000 0.00006 0.00006 0.55261 D38 -0.83040 0.00000 0.00000 0.00005 0.00005 -0.83036 D39 1.16882 0.00000 0.00000 0.00003 0.00003 1.16886 D40 -3.00623 0.00000 0.00000 0.00005 0.00005 -3.00617 D41 0.96300 0.00000 0.00000 0.00011 0.00011 0.96311 D42 2.96222 0.00000 0.00000 0.00010 0.00010 2.96232 D43 -1.21283 0.00000 0.00000 0.00012 0.00012 -1.21271 D44 -0.99636 0.00000 0.00000 0.00012 0.00012 -0.99624 D45 3.04369 0.00000 0.00000 0.00009 0.00009 3.04378 D46 1.00233 0.00000 0.00000 0.00003 0.00003 1.00236 D47 -3.11051 0.00000 0.00000 0.00014 0.00014 -3.11036 D48 0.92954 0.00000 0.00000 0.00011 0.00011 0.92966 D49 -1.11181 0.00000 0.00000 0.00005 0.00005 -1.11176 D50 1.12651 0.00000 0.00000 0.00013 0.00013 1.12664 D51 -1.11663 0.00000 0.00000 0.00010 0.00010 -1.11653 D52 3.12520 0.00000 0.00000 0.00003 0.00003 3.12524 D53 0.00012 0.00000 0.00000 -0.00013 -0.00013 0.00000 D54 -2.09620 0.00000 0.00000 -0.00016 -0.00016 -2.09636 D55 2.16827 0.00000 0.00000 -0.00016 -0.00016 2.16810 D56 -2.16800 0.00000 0.00000 -0.00011 -0.00011 -2.16811 D57 2.01887 0.00000 0.00000 -0.00015 -0.00015 2.01872 D58 0.00015 0.00000 0.00000 -0.00015 -0.00015 0.00000 D59 2.09648 0.00000 0.00000 -0.00012 -0.00012 2.09636 D60 0.00015 0.00000 0.00000 -0.00016 -0.00016 0.00000 D61 -2.01856 0.00000 0.00000 -0.00016 -0.00016 -2.01872 D62 1.78672 0.00000 0.00000 -0.00022 -0.00022 1.78649 D63 -2.37397 0.00000 0.00000 -0.00021 -0.00021 -2.37418 D64 -0.29839 0.00000 0.00000 -0.00021 -0.00021 -0.29860 D65 -1.78667 0.00000 0.00000 0.00017 0.00017 -1.78649 D66 2.37401 0.00000 0.00000 0.00017 0.00017 2.37418 D67 0.29844 0.00000 0.00000 0.00016 0.00016 0.29860 D68 0.00015 0.00000 0.00000 -0.00015 -0.00015 0.00000 D69 -1.76990 0.00000 0.00000 -0.00031 -0.00031 -1.77021 D70 1.92025 -0.00001 0.00000 -0.00032 -0.00032 1.91993 D71 1.77022 0.00000 0.00000 -0.00001 -0.00001 1.77021 D72 0.00018 0.00000 0.00000 -0.00018 -0.00018 0.00000 D73 -2.59286 0.00000 0.00000 -0.00019 -0.00019 -2.59305 D74 -1.92003 0.00001 0.00000 0.00010 0.00010 -1.91993 D75 2.59311 0.00000 0.00000 -0.00006 -0.00006 2.59305 D76 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 D77 -2.16001 0.00000 0.00000 0.00008 0.00008 -2.15993 D78 -0.18545 0.00000 0.00000 -0.00006 -0.00006 -0.18551 D79 2.47191 0.00000 0.00000 0.00002 0.00002 2.47194 D80 2.15979 0.00000 0.00000 0.00015 0.00015 2.15993 D81 0.18533 0.00000 0.00000 0.00018 0.00018 0.18551 D82 -2.47213 0.00000 0.00000 0.00019 0.00019 -2.47194 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000608 0.001800 YES RMS Displacement 0.000138 0.001200 YES Predicted change in Energy=-9.103530D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4106 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3831 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0863 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3831 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0863 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0883 -DE/DX = 0.0 ! ! R7 R(3,12) 1.5144 -DE/DX = 0.0 ! ! R8 R(3,17) 2.2976 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0883 -DE/DX = 0.0 ! ! R10 R(4,9) 1.5144 -DE/DX = 0.0 ! ! R11 R(4,16) 2.2974 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0975 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0978 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5571 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0978 -DE/DX = 0.0 ! ! R16 R(12,14) 1.0975 -DE/DX = 0.0 ! ! R17 R(15,18) 1.1048 -DE/DX = 0.0 ! ! R18 R(15,21) 1.0938 -DE/DX = 0.0 ! ! R19 R(15,22) 1.4209 -DE/DX = 0.0 ! ! R20 R(15,23) 1.4209 -DE/DX = 0.0 ! ! R21 R(16,17) 1.3839 -DE/DX = 0.0 ! ! R22 R(16,19) 1.0809 -DE/DX = 0.0 ! ! R23 R(16,23) 1.3928 -DE/DX = 0.0 ! ! R24 R(17,20) 1.0809 -DE/DX = 0.0 ! ! R25 R(17,22) 1.3928 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.5329 -DE/DX = 0.0 ! ! A2 A(2,1,5) 119.7966 -DE/DX = 0.0 ! ! A3 A(4,1,5) 120.1241 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.5336 -DE/DX = 0.0 ! ! A5 A(1,2,6) 119.7965 -DE/DX = 0.0 ! ! A6 A(3,2,6) 120.1244 -DE/DX = 0.0 ! ! A7 A(2,3,7) 118.9773 -DE/DX = 0.0 ! ! A8 A(2,3,12) 120.6085 -DE/DX = 0.0 ! ! A9 A(2,3,17) 97.3645 -DE/DX = 0.0 ! ! A10 A(7,3,12) 115.9675 -DE/DX = 0.0 ! ! A11 A(7,3,17) 99.5273 -DE/DX = 0.0 ! ! A12 A(12,3,17) 94.2513 -DE/DX = 0.0 ! ! A13 A(1,4,8) 118.9771 -DE/DX = 0.0 ! ! A14 A(1,4,9) 120.6097 -DE/DX = 0.0 ! ! A15 A(1,4,16) 97.365 -DE/DX = 0.0 ! ! A16 A(8,4,9) 115.9666 -DE/DX = 0.0 ! ! A17 A(8,4,16) 99.5242 -DE/DX = 0.0 ! ! A18 A(9,4,16) 94.2534 -DE/DX = 0.0 ! ! A19 A(4,9,10) 110.1841 -DE/DX = 0.0 ! ! A20 A(4,9,11) 108.0112 -DE/DX = 0.0 ! ! A21 A(4,9,12) 112.8246 -DE/DX = 0.0 ! ! A22 A(10,9,11) 105.3154 -DE/DX = 0.0 ! ! A23 A(10,9,12) 110.9903 -DE/DX = 0.0 ! ! A24 A(11,9,12) 109.1906 -DE/DX = 0.0 ! ! A25 A(3,12,9) 112.8246 -DE/DX = 0.0 ! ! A26 A(3,12,13) 108.0101 -DE/DX = 0.0 ! ! A27 A(3,12,14) 110.185 -DE/DX = 0.0 ! ! A28 A(9,12,13) 109.1901 -DE/DX = 0.0 ! ! A29 A(9,12,14) 110.9906 -DE/DX = 0.0 ! ! A30 A(13,12,14) 105.3158 -DE/DX = 0.0 ! ! A31 A(18,15,21) 110.484 -DE/DX = 0.0 ! ! A32 A(18,15,22) 109.9151 -DE/DX = 0.0 ! ! A33 A(18,15,23) 109.9153 -DE/DX = 0.0 ! ! A34 A(21,15,22) 109.6038 -DE/DX = 0.0 ! ! A35 A(21,15,23) 109.6044 -DE/DX = 0.0 ! ! A36 A(22,15,23) 107.2591 -DE/DX = 0.0 ! ! A37 A(4,16,17) 107.0628 -DE/DX = 0.0 ! ! A38 A(4,16,19) 88.5175 -DE/DX = 0.0 ! ! A39 A(4,16,23) 102.3736 -DE/DX = 0.0 ! ! A40 A(17,16,19) 127.0704 -DE/DX = 0.0 ! ! A41 A(17,16,23) 108.9417 -DE/DX = 0.0 ! ! A42 A(19,16,23) 116.6313 -DE/DX = 0.0 ! ! A43 A(3,17,16) 107.0576 -DE/DX = 0.0 ! ! A44 A(3,17,20) 88.5193 -DE/DX = 0.0 ! ! A45 A(3,17,22) 102.3707 -DE/DX = 0.0 ! ! A46 A(16,17,20) 127.0711 -DE/DX = 0.0 ! ! A47 A(16,17,22) 108.9446 -DE/DX = 0.0 ! ! A48 A(20,17,22) 116.6308 -DE/DX = 0.0 ! ! A49 A(15,22,17) 105.892 -DE/DX = 0.0 ! ! A50 A(15,23,16) 105.8943 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 0.0034 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) -165.8422 -DE/DX = 0.0 ! ! D3 D(5,1,2,3) 165.8449 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) -0.0007 -DE/DX = 0.0 ! ! D5 D(2,1,4,8) 171.1914 -DE/DX = 0.0 ! ! D6 D(2,1,4,9) -33.4172 -DE/DX = 0.0 ! ! D7 D(2,1,4,16) 65.985 -DE/DX = 0.0 ! ! D8 D(5,1,4,8) 5.3976 -DE/DX = 0.0 ! ! D9 D(5,1,4,9) 160.789 -DE/DX = 0.0 ! ! D10 D(5,1,4,16) -99.8087 -DE/DX = 0.0 ! ! D11 D(1,2,3,7) -171.1931 -DE/DX = 0.0 ! ! D12 D(1,2,3,12) 33.4158 -DE/DX = 0.0 ! ! D13 D(1,2,3,17) -65.9833 -DE/DX = 0.0 ! ! D14 D(6,2,3,7) -5.3953 -DE/DX = 0.0 ! ! D15 D(6,2,3,12) -160.7864 -DE/DX = 0.0 ! ! D16 D(6,2,3,17) 99.8145 -DE/DX = 0.0 ! ! D17 D(2,3,12,9) -31.6687 -DE/DX = 0.0 ! ! D18 D(2,3,12,13) 89.1173 -DE/DX = 0.0 ! ! D19 D(2,3,12,14) -156.3354 -DE/DX = 0.0 ! ! D20 D(7,3,12,9) 172.2349 -DE/DX = 0.0 ! ! D21 D(7,3,12,13) -66.9791 -DE/DX = 0.0 ! ! D22 D(7,3,12,14) 47.5682 -DE/DX = 0.0 ! ! D23 D(17,3,12,9) 69.4779 -DE/DX = 0.0 ! ! D24 D(17,3,12,13) -169.7361 -DE/DX = 0.0 ! ! D25 D(17,3,12,14) -55.1888 -DE/DX = 0.0 ! ! D26 D(2,3,17,16) 57.0715 -DE/DX = 0.0 ! ! D27 D(2,3,17,20) -174.406 -DE/DX = 0.0 ! ! D28 D(2,3,17,22) -57.4453 -DE/DX = 0.0 ! ! D29 D(7,3,17,16) 178.2038 -DE/DX = 0.0 ! ! D30 D(7,3,17,20) -53.2736 -DE/DX = 0.0 ! ! D31 D(7,3,17,22) 63.687 -DE/DX = 0.0 ! ! D32 D(12,3,17,16) -64.5583 -DE/DX = 0.0 ! ! D33 D(12,3,17,20) 63.9642 -DE/DX = 0.0 ! ! D34 D(12,3,17,22) -179.0751 -DE/DX = 0.0 ! ! D35 D(1,4,9,10) 156.3246 -DE/DX = 0.0 ! ! D36 D(1,4,9,11) -89.1283 -DE/DX = 0.0 ! ! D37 D(1,4,9,12) 31.659 -DE/DX = 0.0 ! ! D38 D(8,4,9,10) -47.5785 -DE/DX = 0.0 ! ! D39 D(8,4,9,11) 66.9686 -DE/DX = 0.0 ! ! D40 D(8,4,9,12) -172.2441 -DE/DX = 0.0 ! ! D41 D(16,4,9,10) 55.1758 -DE/DX = 0.0 ! ! D42 D(16,4,9,11) 169.7229 -DE/DX = 0.0 ! ! D43 D(16,4,9,12) -69.4898 -DE/DX = 0.0 ! ! D44 D(1,4,16,17) -57.0874 -DE/DX = 0.0 ! ! D45 D(1,4,16,19) 174.3905 -DE/DX = 0.0 ! ! D46 D(1,4,16,23) 57.4295 -DE/DX = 0.0 ! ! D47 D(8,4,16,17) -178.2189 -DE/DX = 0.0 ! ! D48 D(8,4,16,19) 53.2589 -DE/DX = 0.0 ! ! D49 D(8,4,16,23) -63.702 -DE/DX = 0.0 ! ! D50 D(9,4,16,17) 64.5442 -DE/DX = 0.0 ! ! D51 D(9,4,16,19) -63.978 -DE/DX = 0.0 ! ! D52 D(9,4,16,23) 179.061 -DE/DX = 0.0 ! ! D53 D(4,9,12,3) 0.0071 -DE/DX = 0.0 ! ! D54 D(4,9,12,13) -120.1033 -DE/DX = 0.0 ! ! D55 D(4,9,12,14) 124.2326 -DE/DX = 0.0 ! ! D56 D(10,9,12,3) -124.217 -DE/DX = 0.0 ! ! D57 D(10,9,12,13) 115.6726 -DE/DX = 0.0 ! ! D58 D(10,9,12,14) 0.0085 -DE/DX = 0.0 ! ! D59 D(11,9,12,3) 120.1192 -DE/DX = 0.0 ! ! D60 D(11,9,12,13) 0.0088 -DE/DX = 0.0 ! ! D61 D(11,9,12,14) -115.6552 -DE/DX = 0.0 ! ! D62 D(18,15,22,17) 102.3714 -DE/DX = 0.0 ! ! D63 D(21,15,22,17) -136.0182 -DE/DX = 0.0 ! ! D64 D(23,15,22,17) -17.0965 -DE/DX = 0.0 ! ! D65 D(18,15,23,16) -102.3686 -DE/DX = 0.0 ! ! D66 D(21,15,23,16) 136.0206 -DE/DX = 0.0 ! ! D67 D(22,15,23,16) 17.0993 -DE/DX = 0.0 ! ! D68 D(4,16,17,3) 0.0085 -DE/DX = 0.0 ! ! D69 D(4,16,17,20) -101.4077 -DE/DX = 0.0 ! ! D70 D(4,16,17,22) 110.0222 -DE/DX = 0.0 ! ! D71 D(19,16,17,3) 101.4263 -DE/DX = 0.0 ! ! D72 D(19,16,17,20) 0.0101 -DE/DX = 0.0 ! ! D73 D(19,16,17,22) -148.56 -DE/DX = 0.0 ! ! D74 D(23,16,17,3) -110.0098 -DE/DX = 0.0 ! ! D75 D(23,16,17,20) 148.574 -DE/DX = 0.0 ! ! D76 D(23,16,17,22) 0.0039 -DE/DX = 0.0 ! ! D77 D(4,16,23,15) -123.7594 -DE/DX = 0.0 ! ! D78 D(17,16,23,15) -10.6253 -DE/DX = 0.0 ! ! D79 D(19,16,23,15) 141.6303 -DE/DX = 0.0 ! ! D80 D(3,17,22,15) 123.7467 -DE/DX = 0.0 ! ! D81 D(16,17,22,15) 10.6187 -DE/DX = 0.0 ! ! 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EXPERIMENTALISTS THINK SILICON IS REALLY FUN TO USE ITS PLACE IN NOVEL COMPOUNDS IS CERTAIN TO AMUSE THEY SIT ALL DAY IN LABORATORIES MAKING ALL THIS SLUDGE "LOADED WITH THE SILICON THEY SAY", TO ME IT LOOKS LIKE FUDGE. FOR HAPPY THOUGH THEY BE WITH CRUD, I'D LIKE TO KNOW A LITTLE ABOUT THE PI BONDS ON THE EDGE AND SIGMAS IN THE MIDDLE. SO LETS DERIVE A WAVEFUNCTION.....6-31G* USE AN OPTIMAL GEOMETRY AND SEE WHERE ELECTRONS ARE. BUT WHAT OF CORRELATION? ASKS THE WIRY LITTLE SKEPTIC. WE'LL THROW IN PERTURBATION AS AN ELECTRON ANTISEPTIC. AND WHEN THE PROGRAM GIVES US ANSWERS IN THEM WE CAN TRUST SINCE NOBODY CAN MAKE THE STUFF, WE HAVE NO CHOICE, WE MUST. SO THEORY GUYS HAVE GOT IT MADE, IN ROOMS FREE OF POLLUTION. INSTEAD OF PROBLEMS WITH THE REFLUX, THEY HAVE ONLY SOLUTIONS. AND WHEN THE FEDS ANNOUNCE THE LIST OF CARCINOGENIC TERRORS, THE THEORISTS SIT SAFELY AT THEIR TERMINALS FIXING ERRORS. IN OTHER WORDS, EXPERIMENTALISTS WILL LIKELY DIE OF CANCER FROM WORKING HARD YET FRUITLESSLY...TILL THEORY GIVES THE ANSWER. -- THOMAS A. HOLME, 1983 Job cpu time: 0 days 0 hours 13 minutes 10.0 seconds. File lengths (MBytes): RWF= 132 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 31 18:02:25 2017.