Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11712. 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 15-Dec-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise2\endo_IRC_frame46TSB3.c hk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity gfprin t integral=grid=ultrafine pop=full ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.39482 -2.11974 0. H 1.93306 -2.66524 0.81771 C 2.39469 -0.7118 0.00011 H 1.93292 -0.16649 0.81792 C 2.7847 -0.05898 -1.16145 H 2.63029 1.01442 -1.26342 C 2.78519 -2.77236 -1.16151 H 2.63073 -3.8457 -1.26379 C 3.87552 -2.18677 -2.02672 H 3.81313 -2.5726 -3.06103 H 4.84915 -2.5521 -1.63487 C 3.87513 -0.64421 -2.02686 H 4.8487 -0.2783 -1.6354 H 3.81221 -0.2586 -3.06123 C 1.17179 -2.11511 -2.4085 C 1.17176 -0.71576 -2.40808 H 1.49948 -2.82967 -3.13914 H 1.49878 -0.00091 -3.13877 O 0.04498 -0.25146 -1.69599 O 0.04514 -2.57996 -1.69669 C -0.60972 -1.41591 -1.12435 H -0.44342 -1.41623 -0.03916 H -1.65527 -1.4159 -1.45687 Add virtual bond connecting atoms C15 and C7 Dist= 4.05D+00. Add virtual bond connecting atoms C16 and C5 Dist= 4.05D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.086 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4079 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3883 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.086 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.3883 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0892 calculate D2E/DX2 analytically ! ! R7 R(5,12) 1.5101 calculate D2E/DX2 analytically ! ! R8 R(5,16) 2.1417 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.0892 calculate D2E/DX2 analytically ! ! R10 R(7,9) 1.5101 calculate D2E/DX2 analytically ! ! R11 R(7,15) 2.1424 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(15,16) 1.3994 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0732 calculate D2E/DX2 analytically ! ! R19 R(15,20) 1.4114 calculate D2E/DX2 analytically ! ! R20 R(16,18) 1.0733 calculate D2E/DX2 analytically ! ! R21 R(16,19) 1.4115 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.453 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.4531 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.0979 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.0972 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.1455 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.8886 calculate D2E/DX2 analytically ! ! A3 A(3,1,7) 118.0455 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 120.1474 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 118.0424 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 120.8886 calculate D2E/DX2 analytically ! ! A7 A(3,5,6) 120.1244 calculate D2E/DX2 analytically ! ! A8 A(3,5,12) 120.0057 calculate D2E/DX2 analytically ! ! A9 A(3,5,16) 97.5405 calculate D2E/DX2 analytically ! ! A10 A(6,5,12) 115.5068 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 98.1027 calculate D2E/DX2 analytically ! ! A12 A(12,5,16) 95.2436 calculate D2E/DX2 analytically ! ! A13 A(1,7,8) 120.1276 calculate D2E/DX2 analytically ! ! A14 A(1,7,9) 120.0061 calculate D2E/DX2 analytically ! ! A15 A(1,7,15) 97.5275 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 115.5132 calculate D2E/DX2 analytically ! ! A17 A(8,7,15) 98.0972 calculate D2E/DX2 analytically ! ! A18 A(9,7,15) 95.2379 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 111.0946 calculate D2E/DX2 analytically ! ! A20 A(7,9,11) 107.6429 calculate D2E/DX2 analytically ! ! A21 A(7,9,12) 112.8086 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 105.3414 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 110.4169 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 109.208 calculate D2E/DX2 analytically ! ! A25 A(5,12,9) 112.8094 calculate D2E/DX2 analytically ! ! A26 A(5,12,13) 107.6451 calculate D2E/DX2 analytically ! ! A27 A(5,12,14) 111.0921 calculate D2E/DX2 analytically ! ! A28 A(9,12,13) 109.2085 calculate D2E/DX2 analytically ! ! A29 A(9,12,14) 110.4167 calculate D2E/DX2 analytically ! ! A30 A(13,12,14) 105.3408 calculate D2E/DX2 analytically ! ! A31 A(7,15,16) 107.8554 calculate D2E/DX2 analytically ! ! A32 A(7,15,17) 87.8257 calculate D2E/DX2 analytically ! ! A33 A(7,15,20) 101.9205 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 131.7603 calculate D2E/DX2 analytically ! ! A35 A(16,15,20) 109.2191 calculate D2E/DX2 analytically ! ! A36 A(17,15,20) 111.5791 calculate D2E/DX2 analytically ! ! A37 A(5,16,15) 107.8675 calculate D2E/DX2 analytically ! ! A38 A(5,16,18) 87.8546 calculate D2E/DX2 analytically ! ! A39 A(5,16,19) 101.9277 calculate D2E/DX2 analytically ! ! A40 A(15,16,18) 131.7477 calculate D2E/DX2 analytically ! ! A41 A(15,16,19) 109.2148 calculate D2E/DX2 analytically ! ! A42 A(18,16,19) 111.5685 calculate D2E/DX2 analytically ! ! A43 A(16,19,21) 107.1306 calculate D2E/DX2 analytically ! ! A44 A(15,20,21) 107.1302 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 106.4974 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 108.7148 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 108.067 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 108.7135 calculate D2E/DX2 analytically ! ! A49 A(20,21,23) 108.0654 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 116.3552 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.0057 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -169.1073 calculate D2E/DX2 analytically ! ! D3 D(7,1,3,4) 169.1254 calculate D2E/DX2 analytically ! ! D4 D(7,1,3,5) 0.0124 calculate D2E/DX2 analytically ! ! D5 D(2,1,7,8) -0.0075 calculate D2E/DX2 analytically ! ! D6 D(2,1,7,9) -155.5407 calculate D2E/DX2 analytically ! ! D7 D(2,1,7,15) 103.9353 calculate D2E/DX2 analytically ! ! D8 D(3,1,7,8) -169.0427 calculate D2E/DX2 analytically ! ! D9 D(3,1,7,9) 35.4241 calculate D2E/DX2 analytically ! ! D10 D(3,1,7,15) -65.0999 calculate D2E/DX2 analytically ! ! D11 D(1,3,5,6) 169.0615 calculate D2E/DX2 analytically ! ! D12 D(1,3,5,12) -35.4337 calculate D2E/DX2 analytically ! ! D13 D(1,3,5,16) 65.1049 calculate D2E/DX2 analytically ! ! D14 D(4,3,5,6) 0.0329 calculate D2E/DX2 analytically ! ! D15 D(4,3,5,12) 155.5376 calculate D2E/DX2 analytically ! ! D16 D(4,3,5,16) -103.9237 calculate D2E/DX2 analytically ! ! D17 D(3,5,12,9) 33.7034 calculate D2E/DX2 analytically ! ! D18 D(3,5,12,13) -86.848 calculate D2E/DX2 analytically ! ! D19 D(3,5,12,14) 158.302 calculate D2E/DX2 analytically ! ! D20 D(6,5,12,9) -169.7091 calculate D2E/DX2 analytically ! ! D21 D(6,5,12,13) 69.7396 calculate D2E/DX2 analytically ! ! D22 D(6,5,12,14) -45.1104 calculate D2E/DX2 analytically ! ! D23 D(16,5,12,9) -68.1362 calculate D2E/DX2 analytically ! ! D24 D(16,5,12,13) 171.3124 calculate D2E/DX2 analytically ! ! D25 D(16,5,12,14) 56.4624 calculate D2E/DX2 analytically ! ! D26 D(3,5,16,15) -57.265 calculate D2E/DX2 analytically ! ! D27 D(3,5,16,18) 169.2623 calculate D2E/DX2 analytically ! ! D28 D(3,5,16,19) 57.6653 calculate D2E/DX2 analytically ! ! D29 D(6,5,16,15) -179.2845 calculate D2E/DX2 analytically ! ! D30 D(6,5,16,18) 47.2428 calculate D2E/DX2 analytically ! ! D31 D(6,5,16,19) -64.3542 calculate D2E/DX2 analytically ! ! D32 D(12,5,16,15) 63.9812 calculate D2E/DX2 analytically ! ! D33 D(12,5,16,18) -69.4915 calculate D2E/DX2 analytically ! ! D34 D(12,5,16,19) 178.9115 calculate D2E/DX2 analytically ! ! D35 D(1,7,9,10) -158.3228 calculate D2E/DX2 analytically ! ! D36 D(1,7,9,11) 86.8264 calculate D2E/DX2 analytically ! ! D37 D(1,7,9,12) -33.7224 calculate D2E/DX2 analytically ! ! D38 D(8,7,9,10) 45.0631 calculate D2E/DX2 analytically ! ! D39 D(8,7,9,11) -69.7877 calculate D2E/DX2 analytically ! ! D40 D(8,7,9,12) 169.6635 calculate D2E/DX2 analytically ! ! D41 D(15,7,9,10) -56.5018 calculate D2E/DX2 analytically ! ! D42 D(15,7,9,11) -171.3527 calculate D2E/DX2 analytically ! ! D43 D(15,7,9,12) 68.0985 calculate D2E/DX2 analytically ! ! D44 D(1,7,15,16) 57.2481 calculate D2E/DX2 analytically ! ! D45 D(1,7,15,17) -169.2804 calculate D2E/DX2 analytically ! ! D46 D(1,7,15,20) -57.6791 calculate D2E/DX2 analytically ! ! D47 D(8,7,15,16) 179.2664 calculate D2E/DX2 analytically ! ! D48 D(8,7,15,17) -47.2622 calculate D2E/DX2 analytically ! ! D49 D(8,7,15,20) 64.3392 calculate D2E/DX2 analytically ! ! D50 D(9,7,15,16) -63.9949 calculate D2E/DX2 analytically ! ! D51 D(9,7,15,17) 69.4765 calculate D2E/DX2 analytically ! ! D52 D(9,7,15,20) -178.9221 calculate D2E/DX2 analytically ! ! D53 D(7,9,12,5) 0.015 calculate D2E/DX2 analytically ! ! D54 D(7,9,12,13) 119.6679 calculate D2E/DX2 analytically ! ! D55 D(7,9,12,14) -124.9521 calculate D2E/DX2 analytically ! ! D56 D(10,9,12,5) 124.9851 calculate D2E/DX2 analytically ! ! D57 D(10,9,12,13) -115.362 calculate D2E/DX2 analytically ! ! D58 D(10,9,12,14) 0.018 calculate D2E/DX2 analytically ! ! D59 D(11,9,12,5) -119.6342 calculate D2E/DX2 analytically ! ! D60 D(11,9,12,13) 0.0186 calculate D2E/DX2 analytically ! ! D61 D(11,9,12,14) 115.3986 calculate D2E/DX2 analytically ! ! D62 D(7,15,16,5) 0.0095 calculate D2E/DX2 analytically ! ! D63 D(7,15,16,18) 103.6 calculate D2E/DX2 analytically ! ! D64 D(7,15,16,19) -110.0085 calculate D2E/DX2 analytically ! ! D65 D(17,15,16,5) -103.5339 calculate D2E/DX2 analytically ! ! D66 D(17,15,16,18) 0.0565 calculate D2E/DX2 analytically ! ! D67 D(17,15,16,19) 146.4481 calculate D2E/DX2 analytically ! ! D68 D(20,15,16,5) 110.0152 calculate D2E/DX2 analytically ! ! D69 D(20,15,16,18) -146.3943 calculate D2E/DX2 analytically ! ! D70 D(20,15,16,19) -0.0028 calculate D2E/DX2 analytically ! ! D71 D(7,15,20,21) 108.3937 calculate D2E/DX2 analytically ! ! D72 D(16,15,20,21) -5.5265 calculate D2E/DX2 analytically ! ! D73 D(17,15,20,21) -159.2109 calculate D2E/DX2 analytically ! ! D74 D(5,16,19,21) -108.4046 calculate D2E/DX2 analytically ! ! D75 D(15,16,19,21) 5.5311 calculate D2E/DX2 analytically ! ! D76 D(18,16,19,21) 159.1677 calculate D2E/DX2 analytically ! ! D77 D(16,19,21,20) -8.7465 calculate D2E/DX2 analytically ! ! D78 D(16,19,21,22) 108.2299 calculate D2E/DX2 analytically ! ! D79 D(16,19,21,23) -124.6465 calculate D2E/DX2 analytically ! ! D80 D(15,20,21,19) 8.7449 calculate D2E/DX2 analytically ! ! D81 D(15,20,21,22) -108.2324 calculate D2E/DX2 analytically ! ! D82 D(15,20,21,23) 124.646 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 2.394822 -2.119741 0.000000 2 1 0 1.933059 -2.665244 0.817707 3 6 0 2.394690 -0.711803 0.000108 4 1 0 1.932918 -0.166485 0.817923 5 6 0 2.784704 -0.058981 -1.161449 6 1 0 2.630291 1.014417 -1.263417 7 6 0 2.785187 -2.772357 -1.161505 8 1 0 2.630727 -3.845701 -1.263794 9 6 0 3.875523 -2.186770 -2.026723 10 1 0 3.813127 -2.572598 -3.061031 11 1 0 4.849155 -2.552101 -1.634874 12 6 0 3.875131 -0.644205 -2.026863 13 1 0 4.848696 -0.278302 -1.635400 14 1 0 3.812214 -0.258600 -3.061226 15 6 0 1.171790 -2.115113 -2.408498 16 6 0 1.171762 -0.715760 -2.408078 17 1 0 1.499481 -2.829670 -3.139136 18 1 0 1.498777 -0.000907 -3.138774 19 8 0 0.044976 -0.251462 -1.695992 20 8 0 0.045136 -2.579964 -1.696686 21 6 0 -0.609718 -1.415910 -1.124346 22 1 0 -0.443420 -1.416232 -0.039158 23 1 0 -1.655269 -1.415897 -1.456873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086022 0.000000 3 C 1.407938 2.167372 0.000000 4 H 2.167386 2.498759 1.086014 0.000000 5 C 2.397437 3.381562 1.388345 2.157547 0.000000 6 H 3.387420 4.284520 2.152171 2.492556 1.089231 7 C 1.388303 2.157516 2.397439 3.381578 2.713376 8 H 2.152153 2.492562 3.387400 4.284520 3.791231 9 C 2.510891 3.477483 2.911432 3.993404 2.542847 10 H 3.403906 4.311363 3.852933 4.936684 3.314263 11 H 2.980520 3.812030 3.476242 4.495755 3.271351 12 C 2.911476 3.993472 2.510953 3.477530 1.510119 13 H 3.476626 4.496239 2.980764 3.812225 2.129036 14 H 3.852785 4.936525 3.403900 4.311384 2.169050 15 C 2.701239 3.360145 3.044035 3.845291 2.895566 16 C 3.043990 3.845224 2.700913 3.359783 2.141734 17 H 3.340630 3.983922 3.891223 4.789440 3.638648 18 H 3.891562 4.789680 3.340750 3.983886 2.359406 19 O 3.447989 3.963570 2.934250 3.145046 2.798016 20 O 2.934548 3.145425 3.448121 3.963819 3.761259 21 C 3.284325 3.434839 3.284301 3.434890 3.655781 22 H 2.924393 2.818138 2.924488 2.818410 3.677289 23 H 4.361320 4.428395 4.361274 4.428410 4.652081 6 7 8 9 10 6 H 0.000000 7 C 3.791311 0.000000 8 H 4.860118 1.089215 0.000000 9 C 3.518641 1.510082 2.209894 0.000000 10 H 4.182965 2.169047 2.499784 1.105690 0.000000 11 H 4.216798 2.128980 2.594711 1.111293 1.762866 12 C 2.209865 2.542804 3.518578 1.542565 2.189075 13 H 2.594381 3.271537 4.217086 2.177717 2.892857 14 H 2.499926 3.314015 4.182579 2.189074 2.313998 15 C 3.637636 2.142431 2.536490 2.731494 2.758941 16 C 2.535955 2.895976 3.637925 3.101552 3.294086 17 H 4.424258 2.359523 2.414321 2.701177 2.329194 18 H 2.414160 3.639420 4.424850 3.415198 3.460615 19 O 2.910915 3.761561 4.448759 4.304404 4.631411 20 O 4.448632 2.798448 2.911145 3.864633 4.007399 21 C 4.052590 3.656051 4.052630 4.639601 4.964900 22 H 4.105431 3.677314 4.105171 4.816369 5.346690 23 H 4.930505 4.652405 4.930617 5.613255 5.815035 11 12 13 14 15 11 H 0.000000 12 C 2.177716 0.000000 13 H 2.273799 1.111286 0.000000 14 H 2.893073 1.105693 1.762856 0.000000 15 C 3.783182 3.101172 4.182247 3.293104 0.000000 16 C 4.182489 2.731053 3.782624 2.758185 1.399353 17 H 3.682413 3.414253 4.470788 3.459076 1.073222 18 H 4.471615 2.701340 3.682260 2.329036 2.260551 19 O 5.326989 3.864429 4.804177 4.006994 2.291412 20 O 4.804497 4.304073 5.326875 4.630505 1.411422 21 C 5.599184 4.639390 5.599072 4.964308 2.304713 22 H 5.643391 4.816314 5.643524 5.346347 2.951459 23 H 6.605314 5.612996 6.605116 5.814349 3.063781 16 17 18 19 20 16 C 0.000000 17 H 2.260633 0.000000 18 H 1.073252 2.828763 0.000000 19 O 1.411484 3.293236 2.063476 0.000000 20 O 2.291423 2.063525 3.293057 2.328502 0.000000 21 C 2.304745 3.241422 3.241281 1.453046 1.453076 22 H 2.951484 3.922057 3.922103 2.083343 2.083353 23 H 3.063835 3.844634 3.844346 2.074589 2.074594 21 22 23 21 C 0.000000 22 H 1.097856 0.000000 23 H 1.097156 1.865072 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 0.600505 -0.704100 1.452483 2 1 0 0.138742 -1.249603 2.270190 3 6 0 0.600373 0.703838 1.452591 4 1 0 0.138601 1.249156 2.270406 5 6 0 0.990387 1.356660 0.291034 6 1 0 0.835974 2.430058 0.189066 7 6 0 0.990870 -1.356716 0.290978 8 1 0 0.836410 -2.430060 0.188689 9 6 0 2.081206 -0.771129 -0.574240 10 1 0 2.018810 -1.156957 -1.608548 11 1 0 3.054838 -1.136460 -0.182391 12 6 0 2.080814 0.771436 -0.574380 13 1 0 3.054379 1.137339 -0.182917 14 1 0 2.017897 1.157041 -1.608743 15 6 0 -0.622527 -0.699472 -0.956015 16 6 0 -0.622555 0.699881 -0.955595 17 1 0 -0.294836 -1.414029 -1.686653 18 1 0 -0.295540 1.414734 -1.686291 19 8 0 -1.749341 1.164179 -0.243509 20 8 0 -1.749181 -1.164323 -0.244203 21 6 0 -2.404035 -0.000269 0.328137 22 1 0 -2.237737 -0.000591 1.413325 23 1 0 -3.449586 -0.000256 -0.004390 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533415 1.0814033 0.9942677 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.134789994798 -1.330555950400 2.744794967445 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 1.134789994798 -1.330555950400 2.744794967445 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 1.134789994798 -1.330555950400 2.744794967445 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.134789994798 -1.330555950400 2.744794967445 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 0.262184460526 -2.361407287731 4.290037254388 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 6 S 1 bf 17 - 17 0.262184460526 -2.361407287731 4.290037254388 0.1612777588D+00 0.1000000000D+01 Atom C3 Shell 7 S 6 bf 18 - 18 1.134540359882 1.330061281665 2.744999057867 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 8 SP 3 bf 19 - 22 1.134540359882 1.330061281665 2.744999057867 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 9 SP 1 bf 23 - 26 1.134540359882 1.330061281665 2.744999057867 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 10 D 1 bf 27 - 32 1.134540359882 1.330061281665 2.744999057867 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 11 S 3 bf 33 - 33 0.261917670044 2.360562894333 4.290445435233 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 12 S 1 bf 34 - 34 0.261917670044 2.360562894333 4.290445435233 0.1612777588D+00 0.1000000000D+01 Atom C5 Shell 13 S 6 bf 35 - 35 1.871559919281 2.563716128115 0.549974440131 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 14 SP 3 bf 36 - 39 1.871559919281 2.563716128115 0.549974440131 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 15 SP 1 bf 40 - 43 1.871559919281 2.563716128115 0.549974440131 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 16 D 1 bf 44 - 49 1.871559919281 2.563716128115 0.549974440131 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 1.579761492256 4.592144358748 0.357282845813 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 1.579761492256 4.592144358748 0.357282845813 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 19 S 6 bf 52 - 52 1.872473025226 -2.563821407364 0.549868615468 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 20 SP 3 bf 53 - 56 1.872473025226 -2.563821407364 0.549868615468 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 21 SP 1 bf 57 - 60 1.872473025226 -2.563821407364 0.549868615468 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 22 D 1 bf 61 - 66 1.872473025226 -2.563821407364 0.549868615468 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 1.580586072400 -4.592147634701 0.356570419061 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 1.580586072400 -4.592147634701 0.356570419061 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 25 S 6 bf 69 - 69 3.932909378584 -1.457222202420 -1.085156449775 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 26 SP 3 bf 70 - 73 3.932909378584 -1.457222202420 -1.085156449775 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 27 SP 1 bf 74 - 77 3.932909378584 -1.457222202420 -1.085156449775 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 28 D 1 bf 78 - 83 3.932909378584 -1.457222202420 -1.085156449775 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 84 - 84 3.814998079156 -2.186331465286 -3.039715306828 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 30 S 1 bf 85 - 85 3.814998079156 -2.186331465286 -3.039715306828 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 31 S 3 bf 86 - 86 5.772807262376 -2.147597608145 -0.344669154330 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 32 S 1 bf 87 - 87 5.772807262376 -2.147597608145 -0.344669154330 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 33 S 6 bf 88 - 88 3.932168396604 1.457803189702 -1.085421011434 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 34 SP 3 bf 89 - 92 3.932168396604 1.457803189702 -1.085421011434 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 35 SP 1 bf 93 - 96 3.932168396604 1.457803189702 -1.085421011434 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 36 D 1 bf 97 - 102 3.932168396604 1.457803189702 -1.085421011434 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 5.771939569511 2.149259783022 -0.345663150276 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 5.771939569511 2.149259783022 -0.345663150276 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 3.813272445172 2.186491026635 -3.040083803424 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 3.813272445172 2.186491026635 -3.040083803424 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 -1.176405537586 -1.321810463830 -1.806606644158 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 42 SP 3 bf 108 - 111 -1.176405537586 -1.321810463830 -1.806606644158 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 43 SP 1 bf 112 - 115 -1.176405537586 -1.321810463830 -1.806606644158 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 -1.176405537586 -1.321810463830 -1.806606644158 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 -1.176458639819 1.322583469398 -1.805812959182 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 46 SP 3 bf 123 - 126 -1.176458639819 1.322583469398 -1.805812959182 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 47 SP 1 bf 127 - 130 -1.176458639819 1.322583469398 -1.805812959182 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 -1.176458639819 1.322583469398 -1.805812959182 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 49 S 3 bf 137 - 137 -0.557159194404 -2.672127455697 -3.187312366437 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 50 S 1 bf 138 - 138 -0.557159194404 -2.672127455697 -3.187312366437 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 -0.558489945484 2.673459909048 -3.186628285577 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 -0.558489945484 2.673459909048 -3.186628285577 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 -3.305775653197 2.199979380532 -0.460165436120 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O19 Shell 54 SP 3 bf 142 - 145 -3.305775653197 2.199979380532 -0.460165436120 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O19 Shell 55 SP 1 bf 146 - 149 -3.305775653197 2.199979380532 -0.460165436120 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 -3.305775653197 2.199979380532 -0.460165436120 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 -3.305472981022 -2.200251699323 -0.461476906056 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O20 Shell 58 SP 3 bf 157 - 160 -3.305472981022 -2.200251699323 -0.461476906056 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O20 Shell 59 SP 1 bf 161 - 164 -3.305472981022 -2.200251699323 -0.461476906056 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 -3.305472981022 -2.200251699323 -0.461476906056 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 -4.542967856017 -0.000508524301 0.620088948839 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C21 Shell 62 SP 3 bf 172 - 175 -4.542967856017 -0.000508524301 0.620088948839 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C21 Shell 63 SP 1 bf 176 - 179 -4.542967856017 -0.000508524301 0.620088948839 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 -4.542967856017 -0.000508524301 0.620088948839 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -4.228710179527 -0.001116993548 2.670797071533 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 -4.228710179527 -0.001116993548 2.670797071533 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -6.518772903983 -0.000484099749 -0.008296012951 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 -6.518772903983 -0.000484099749 -0.008296012951 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 658.6005312768 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.76D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.485113708 A.U. after 15 cycles NFock= 15 Conv=0.34D-08 -V/T= 2.0095 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.21D-01 1.18D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.15D-02 4.17D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.71D-04 1.82D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 4.16D-07 7.89D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 5.00D-10 3.32D-06. 58 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.71D-13 7.79D-08. 1 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.73D-16 2.82D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 389 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16392 -19.16390 -10.28646 -10.24268 -10.24214 Alpha occ. eigenvalues -- -10.18713 -10.18712 -10.18683 -10.18667 -10.16897 Alpha occ. eigenvalues -- -10.16846 -1.08230 -0.99339 -0.83719 -0.75777 Alpha occ. eigenvalues -- -0.73813 -0.73394 -0.63859 -0.60826 -0.60505 Alpha occ. eigenvalues -- -0.58894 -0.52807 -0.50099 -0.49188 -0.47367 Alpha occ. eigenvalues -- -0.45584 -0.44312 -0.42537 -0.41045 -0.39915 Alpha occ. eigenvalues -- -0.39271 -0.38372 -0.36042 -0.35580 -0.34229 Alpha occ. eigenvalues -- -0.33182 -0.32312 -0.31942 -0.27336 -0.19884 Alpha occ. eigenvalues -- -0.18686 Alpha virt. eigenvalues -- 0.00591 0.01911 0.07806 0.10110 0.10697 Alpha virt. eigenvalues -- 0.11331 0.12969 0.13653 0.14142 0.14559 Alpha virt. eigenvalues -- 0.16578 0.17116 0.17747 0.18604 0.19399 Alpha virt. eigenvalues -- 0.20106 0.20492 0.24265 0.24355 0.24620 Alpha virt. eigenvalues -- 0.30902 0.31328 0.32776 0.36082 0.43474 Alpha virt. eigenvalues -- 0.46752 0.47749 0.49764 0.50621 0.52494 Alpha virt. eigenvalues -- 0.53579 0.53751 0.56730 0.56855 0.57741 Alpha virt. eigenvalues -- 0.58339 0.60444 0.64149 0.65226 0.65948 Alpha virt. eigenvalues -- 0.68821 0.70221 0.72660 0.74490 0.77437 Alpha virt. eigenvalues -- 0.77590 0.80107 0.81625 0.83722 0.83793 Alpha virt. eigenvalues -- 0.84858 0.84878 0.86325 0.86489 0.88050 Alpha virt. eigenvalues -- 0.88423 0.89239 0.89326 0.90781 0.93822 Alpha virt. eigenvalues -- 0.94483 0.95440 0.96256 0.98252 1.02985 Alpha virt. eigenvalues -- 1.06448 1.08624 1.12204 1.14494 1.14721 Alpha virt. eigenvalues -- 1.19657 1.22467 1.23174 1.24549 1.29742 Alpha virt. eigenvalues -- 1.34487 1.37464 1.43125 1.44010 1.46356 Alpha virt. eigenvalues -- 1.47633 1.48042 1.54388 1.58071 1.63309 Alpha virt. eigenvalues -- 1.65282 1.65748 1.71054 1.72672 1.75631 Alpha virt. eigenvalues -- 1.76378 1.78707 1.85415 1.86719 1.89051 Alpha virt. eigenvalues -- 1.90424 1.93703 1.97109 1.98522 1.99431 Alpha virt. eigenvalues -- 2.01697 2.02783 2.02906 2.07053 2.09490 Alpha virt. eigenvalues -- 2.12024 2.15211 2.17238 2.19874 2.24159 Alpha virt. eigenvalues -- 2.24888 2.28816 2.29745 2.31932 2.32808 Alpha virt. eigenvalues -- 2.36713 2.40700 2.41057 2.44795 2.45852 Alpha virt. eigenvalues -- 2.46222 2.51502 2.54841 2.59469 2.63292 Alpha virt. eigenvalues -- 2.65853 2.68553 2.69546 2.70089 2.73518 Alpha virt. eigenvalues -- 2.75552 2.83976 2.85336 2.86959 2.93933 Alpha virt. eigenvalues -- 3.12534 3.13304 4.01600 4.11847 4.15137 Alpha virt. eigenvalues -- 4.24720 4.28717 4.38998 4.42128 4.46473 Alpha virt. eigenvalues -- 4.52189 4.64570 4.89263 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16392 -19.16390 -10.28646 -10.24268 -10.24214 1 1 C 1S 0.00002 -0.00001 -0.00006 -0.00014 0.00016 2 2S 0.00006 -0.00006 -0.00013 -0.00024 0.00048 3 2PX -0.00006 0.00001 0.00009 0.00004 0.00000 4 2PY -0.00002 -0.00001 -0.00002 -0.00005 -0.00004 5 2PZ -0.00003 0.00000 -0.00001 0.00016 -0.00016 6 3S -0.00068 0.00063 0.00131 -0.00004 -0.00142 7 3PX 0.00005 -0.00004 -0.00006 -0.00006 0.00032 8 3PY -0.00022 0.00017 -0.00025 0.00031 -0.00161 9 3PZ 0.00024 -0.00018 -0.00036 -0.00015 -0.00004 10 4XX 0.00007 -0.00003 -0.00011 -0.00013 0.00018 11 4YY 0.00006 -0.00001 -0.00006 -0.00013 0.00015 12 4ZZ 0.00004 -0.00001 -0.00004 -0.00011 0.00011 13 4XY 0.00001 -0.00002 0.00002 -0.00006 0.00008 14 4XZ 0.00002 0.00000 -0.00002 0.00006 -0.00005 15 4YZ 0.00001 -0.00001 0.00001 0.00004 0.00003 16 2 H 1S 0.00003 -0.00001 -0.00003 0.00008 0.00000 17 2S -0.00003 0.00001 -0.00023 -0.00002 -0.00006 18 3 C 1S -0.00002 0.00002 -0.00006 -0.00014 -0.00016 19 2S -0.00007 0.00005 -0.00013 -0.00024 -0.00048 20 2PX 0.00002 -0.00006 0.00009 0.00004 0.00000 21 2PY 0.00000 0.00002 0.00002 0.00005 -0.00004 22 2PZ 0.00000 -0.00003 -0.00001 0.00016 0.00016 23 3S 0.00073 -0.00056 0.00131 -0.00004 0.00143 24 3PX -0.00005 0.00004 -0.00006 -0.00006 -0.00032 25 3PY -0.00021 0.00019 0.00025 -0.00030 -0.00161 26 3PZ -0.00022 0.00021 -0.00036 -0.00015 0.00004 27 4XX -0.00004 0.00006 -0.00011 -0.00013 -0.00018 28 4YY -0.00002 0.00005 -0.00006 -0.00013 -0.00015 29 4ZZ -0.00002 0.00003 -0.00004 -0.00011 -0.00011 30 4XY 0.00002 -0.00001 -0.00002 0.00006 0.00008 31 4XZ 0.00000 0.00002 -0.00002 0.00006 0.00005 32 4YZ 0.00001 -0.00001 -0.00001 -0.00004 0.00003 33 4 H 1S -0.00001 0.00003 -0.00003 0.00008 0.00000 34 2S 0.00002 -0.00003 -0.00023 -0.00002 0.00006 35 5 C 1S 0.00000 -0.00001 0.00005 -0.00007 -0.00019 36 2S 0.00003 -0.00010 0.00017 -0.00048 -0.00101 37 2PX 0.00000 -0.00007 -0.00002 0.00004 -0.00003 38 2PY 0.00001 0.00000 -0.00004 0.00005 0.00009 39 2PZ 0.00000 0.00002 0.00000 -0.00004 -0.00014 40 3S -0.00038 0.00087 -0.00123 0.00200 0.00438 41 3PX 0.00006 0.00026 0.00029 -0.00110 -0.00155 42 3PY 0.00019 -0.00031 0.00060 -0.00031 -0.00116 43 3PZ -0.00006 -0.00033 -0.00042 -0.00013 0.00011 44 4XX -0.00002 0.00004 0.00004 -0.00004 -0.00007 45 4YY -0.00001 0.00000 0.00004 -0.00019 -0.00026 46 4ZZ 0.00000 0.00002 0.00005 -0.00011 -0.00018 47 4XY 0.00000 -0.00002 -0.00004 0.00010 0.00017 48 4XZ 0.00001 0.00000 0.00003 0.00010 0.00014 49 4YZ 0.00000 0.00002 0.00001 0.00001 0.00004 50 6 H 1S 0.00000 0.00002 0.00001 -0.00010 -0.00014 51 2S -0.00003 0.00003 -0.00016 -0.00016 -0.00019 52 7 C 1S -0.00001 0.00000 0.00005 -0.00007 0.00019 53 2S -0.00010 0.00001 0.00017 -0.00048 0.00101 54 2PX -0.00007 -0.00001 -0.00002 0.00004 0.00003 55 2PY 0.00000 -0.00001 0.00004 -0.00005 0.00009 56 2PZ 0.00002 0.00000 0.00000 -0.00005 0.00014 57 3S 0.00092 -0.00023 -0.00123 0.00201 -0.00438 58 3PX 0.00024 0.00010 0.00029 -0.00111 0.00154 59 3PY 0.00034 -0.00014 -0.00060 0.00031 -0.00116 60 3PZ -0.00032 -0.00011 -0.00042 -0.00013 -0.00011 61 4XX 0.00004 -0.00001 0.00004 -0.00004 0.00007 62 4YY 0.00001 -0.00001 0.00004 -0.00019 0.00026 63 4ZZ 0.00001 0.00001 0.00005 -0.00011 0.00018 64 4XY 0.00002 0.00001 0.00003 -0.00010 0.00017 65 4XZ -0.00001 0.00001 0.00003 0.00010 -0.00014 66 4YZ -0.00002 -0.00001 -0.00001 -0.00001 0.00004 67 8 H 1S 0.00002 0.00000 0.00001 -0.00010 0.00014 68 2S 0.00004 -0.00003 -0.00016 -0.00016 0.00019 69 9 C 1S 0.00003 0.00000 -0.00002 -0.00007 0.00004 70 2S 0.00014 -0.00002 -0.00005 -0.00012 0.00011 71 2PX -0.00001 0.00001 0.00001 0.00014 -0.00013 72 2PY 0.00001 0.00002 -0.00004 -0.00003 -0.00001 73 2PZ -0.00002 0.00000 0.00002 0.00007 0.00000 74 3S -0.00099 0.00019 0.00014 0.00027 0.00031 75 3PX 0.00050 -0.00012 -0.00022 -0.00036 0.00039 76 3PY -0.00005 0.00014 0.00017 -0.00004 0.00019 77 3PZ -0.00012 0.00000 0.00008 -0.00035 0.00053 78 4XX 0.00001 0.00000 0.00000 -0.00004 0.00002 79 4YY 0.00003 0.00001 -0.00003 -0.00006 0.00005 80 4ZZ 0.00003 0.00000 -0.00001 -0.00003 0.00003 81 4XY -0.00001 -0.00001 -0.00001 0.00003 0.00001 82 4XZ 0.00003 0.00000 -0.00002 0.00002 -0.00001 83 4YZ 0.00001 0.00000 0.00001 -0.00002 0.00006 84 10 H 1S 0.00007 -0.00001 -0.00002 -0.00005 0.00005 85 2S -0.00003 0.00001 0.00006 -0.00037 0.00027 86 11 H 1S 0.00001 0.00001 0.00001 0.00000 -0.00004 87 2S -0.00010 0.00004 0.00008 0.00039 -0.00043 88 12 C 1S -0.00001 0.00003 -0.00002 -0.00007 -0.00004 89 2S -0.00004 0.00013 -0.00005 -0.00012 -0.00011 90 2PX 0.00001 -0.00001 0.00001 0.00014 0.00013 91 2PY -0.00001 -0.00002 0.00004 0.00003 -0.00001 92 2PZ 0.00000 -0.00002 0.00002 0.00007 0.00000 93 3S 0.00036 -0.00094 0.00014 0.00028 -0.00031 94 3PX -0.00021 0.00047 -0.00023 -0.00037 -0.00039 95 3PY -0.00015 0.00002 -0.00017 0.00004 0.00019 96 3PZ 0.00002 -0.00012 0.00008 -0.00035 -0.00053 97 4XX -0.00001 0.00000 0.00000 -0.00004 -0.00002 98 4YY 0.00000 0.00003 -0.00003 -0.00006 -0.00005 99 4ZZ 0.00000 0.00003 -0.00001 -0.00003 -0.00003 100 4XY 0.00001 0.00001 0.00001 -0.00003 0.00001 101 4XZ 0.00000 0.00003 -0.00002 0.00002 0.00001 102 4YZ 0.00000 -0.00001 -0.00001 0.00002 0.00006 103 13 H 1S 0.00000 0.00001 0.00001 0.00000 0.00004 104 2S 0.00005 -0.00009 0.00008 0.00039 0.00043 105 14 H 1S -0.00002 0.00007 -0.00002 -0.00005 -0.00005 106 2S 0.00001 -0.00003 0.00006 -0.00037 -0.00027 107 15 C 1S 0.00000 -0.00001 -0.00015 0.70271 -0.70181 108 2S 0.00024 0.00009 -0.00042 0.03473 -0.03578 109 2PX -0.00028 0.00002 -0.00001 -0.00032 0.00027 110 2PY -0.00015 -0.00004 -0.00014 -0.00022 -0.00013 111 2PZ 0.00017 -0.00001 0.00000 0.00053 -0.00063 112 3S -0.00210 -0.00003 0.00097 -0.00808 0.02100 113 3PX 0.00115 -0.00036 -0.00072 -0.00015 -0.00040 114 3PY 0.00073 0.00009 0.00052 0.00078 0.00507 115 3PZ -0.00076 0.00032 0.00075 -0.00104 0.00366 116 4XX 0.00014 -0.00003 0.00007 -0.00634 0.00605 117 4YY 0.00010 -0.00010 -0.00004 -0.00638 0.00572 118 4ZZ 0.00006 -0.00003 -0.00006 -0.00633 0.00600 119 4XY 0.00009 0.00003 -0.00004 0.00007 0.00005 120 4XZ -0.00008 0.00001 -0.00015 -0.00017 0.00015 121 4YZ -0.00006 -0.00003 -0.00001 0.00011 -0.00003 122 16 C 1S -0.00001 0.00000 -0.00015 0.70145 0.70307 123 2S 0.00005 0.00025 -0.00042 0.03467 0.03585 124 2PX 0.00007 -0.00027 -0.00001 -0.00032 -0.00027 125 2PY 0.00001 0.00016 0.00014 0.00022 -0.00013 126 2PZ -0.00004 0.00017 0.00000 0.00053 0.00063 127 3S 0.00032 -0.00207 0.00097 -0.00804 -0.02102 128 3PX -0.00055 0.00108 -0.00072 -0.00015 0.00040 129 3PY 0.00003 -0.00074 -0.00052 -0.00078 0.00507 130 3PZ 0.00044 -0.00070 0.00075 -0.00103 -0.00366 131 4XX -0.00005 0.00013 0.00007 -0.00633 -0.00606 132 4YY -0.00011 0.00008 -0.00004 -0.00637 -0.00573 133 4ZZ -0.00004 0.00005 -0.00006 -0.00632 -0.00601 134 4XY -0.00001 -0.00009 0.00004 -0.00007 0.00005 135 4XZ 0.00002 -0.00007 -0.00015 -0.00017 -0.00015 136 4YZ 0.00002 0.00007 0.00001 -0.00011 -0.00003 137 17 H 1S 0.00010 0.00007 0.00006 -0.00022 0.00011 138 2S 0.00008 0.00013 0.00034 0.00161 -0.00052 139 18 H 1S 0.00005 0.00011 0.00006 -0.00022 -0.00011 140 2S 0.00011 0.00010 0.00034 0.00161 0.00052 141 19 O 1S -0.08422 0.98914 -0.00008 -0.00004 -0.00015 142 2S -0.00212 0.02564 -0.00008 0.00002 -0.00046 143 2PX -0.00002 0.00024 0.00008 -0.00008 -0.00005 144 2PY 0.00009 -0.00085 0.00000 -0.00003 0.00004 145 2PZ 0.00002 -0.00009 -0.00006 0.00007 0.00001 146 3S -0.00125 0.01296 0.00171 0.00046 0.00429 147 3PX -0.00013 0.00037 -0.00059 0.00045 0.00080 148 3PY -0.00007 -0.00039 0.00011 0.00060 -0.00050 149 3PZ 0.00003 -0.00015 0.00043 -0.00024 -0.00001 150 4XX 0.00071 -0.00816 -0.00019 -0.00019 -0.00042 151 4YY 0.00067 -0.00824 -0.00051 -0.00005 -0.00042 152 4ZZ 0.00072 -0.00816 -0.00007 -0.00008 -0.00036 153 4XY 0.00001 -0.00001 -0.00017 0.00008 0.00015 154 4XZ 0.00002 0.00004 0.00017 0.00028 0.00034 155 4YZ 0.00000 0.00001 0.00018 -0.00005 -0.00012 156 20 O 1S 0.98914 0.08423 -0.00008 -0.00004 0.00015 157 2S 0.02563 0.00224 -0.00008 0.00002 0.00046 158 2PX 0.00024 0.00002 0.00008 -0.00008 0.00005 159 2PY 0.00086 0.00006 0.00000 0.00003 0.00004 160 2PZ -0.00009 0.00001 -0.00006 0.00007 -0.00001 161 3S 0.01299 0.00096 0.00171 0.00047 -0.00429 162 3PX 0.00038 -0.00007 -0.00059 0.00046 -0.00080 163 3PY 0.00037 0.00013 -0.00011 -0.00059 -0.00050 164 3PZ -0.00015 0.00000 0.00043 -0.00024 0.00001 165 4XX -0.00816 -0.00068 -0.00019 -0.00020 0.00042 166 4YY -0.00823 -0.00074 -0.00051 -0.00005 0.00042 167 4ZZ -0.00816 -0.00067 -0.00007 -0.00009 0.00036 168 4XY 0.00001 -0.00001 0.00017 -0.00008 0.00015 169 4XZ 0.00003 0.00003 0.00017 0.00028 -0.00034 170 4YZ -0.00002 0.00000 -0.00018 0.00005 -0.00012 171 21 C 1S 0.00002 0.00002 0.99308 0.00003 0.00000 172 2S 0.00018 0.00021 0.04856 -0.00063 0.00000 173 2PX 0.00012 0.00014 0.00075 0.00005 0.00000 174 2PY -0.00031 0.00026 0.00000 0.00000 -0.00012 175 2PZ -0.00012 -0.00014 -0.00055 -0.00008 0.00000 176 3S -0.00176 -0.00209 -0.01419 0.00283 0.00000 177 3PX -0.00037 -0.00044 -0.00099 0.00136 0.00000 178 3PY 0.00083 -0.00070 0.00000 0.00000 -0.00018 179 3PZ 0.00038 0.00045 0.00022 -0.00067 0.00000 180 4XX 0.00009 0.00010 -0.00869 0.00008 0.00000 181 4YY 0.00028 0.00033 -0.00878 -0.00001 0.00000 182 4ZZ 0.00008 0.00009 -0.00871 -0.00005 0.00000 183 4XY -0.00013 0.00011 0.00000 0.00000 0.00000 184 4XZ -0.00007 -0.00008 0.00003 -0.00022 0.00000 185 4YZ 0.00013 -0.00011 0.00000 0.00000 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electrons): 1 2 3 4 5 6 1 C 4.882515 0.368950 0.551351 -0.050667 -0.040465 0.006847 2 H 0.368950 0.612724 -0.050675 -0.007235 0.005937 -0.000140 3 C 0.551351 -0.050675 4.882669 0.368953 0.527993 -0.036891 4 H -0.050667 -0.007235 0.368953 0.612706 -0.050517 -0.007364 5 C -0.040465 0.005937 0.527993 -0.050517 5.034204 0.361979 6 H 0.006847 -0.000140 -0.036891 -0.007364 0.361979 0.607347 7 C 0.528062 -0.050523 -0.040492 0.005938 -0.023551 0.000279 8 H -0.036893 -0.007365 0.006848 -0.000140 0.000278 -0.000004 9 C -0.024941 0.005177 -0.029301 -0.000131 -0.038503 0.005493 10 H 0.004050 -0.000175 0.000771 0.000015 0.002020 -0.000179 11 H -0.006294 -0.000024 0.002367 0.000005 0.002071 -0.000119 12 C -0.029309 -0.000131 -0.024930 0.005177 0.365885 -0.051167 13 H 0.002365 0.000006 -0.006287 -0.000024 -0.033013 -0.000900 14 H 0.000771 0.000015 0.004050 -0.000175 -0.039172 -0.001362 15 C -0.021667 0.000659 -0.036097 0.000523 -0.012654 0.001640 16 C -0.036055 0.000524 -0.021734 0.000656 0.159116 -0.014500 17 H 0.000166 -0.000176 0.001387 0.000013 0.002269 -0.000062 18 H 0.001386 0.000013 0.000172 -0.000176 -0.034855 -0.000547 19 O 0.002951 -0.000046 0.003100 0.000096 -0.032980 0.001669 20 O 0.003093 0.000093 0.002957 -0.000045 -0.000167 -0.000020 21 C -0.000109 -0.000235 -0.000105 -0.000234 0.000365 -0.000118 22 H -0.000760 0.001128 -0.000767 0.001126 0.001403 -0.000006 23 H 0.000461 -0.000005 0.000462 -0.000005 -0.000134 0.000001 7 8 9 10 11 12 1 C 0.528062 -0.036893 -0.024941 0.004050 -0.006294 -0.029309 2 H -0.050523 -0.007365 0.005177 -0.000175 -0.000024 -0.000131 3 C -0.040492 0.006848 -0.029301 0.000771 0.002367 -0.024930 4 H 0.005938 -0.000140 -0.000131 0.000015 0.000005 0.005177 5 C -0.023551 0.000278 -0.038503 0.002020 0.002071 0.365885 6 H 0.000279 -0.000004 0.005493 -0.000179 -0.000119 -0.051167 7 C 5.034162 0.361981 0.365928 -0.039151 -0.033037 -0.038510 8 H 0.361981 0.607341 -0.051172 -0.001369 -0.000895 0.005494 9 C 0.365928 -0.051172 5.086011 0.359020 0.363296 0.334339 10 H -0.039151 -0.001369 0.359020 0.627256 -0.042683 -0.030675 11 H -0.033037 -0.000895 0.363296 -0.042683 0.608941 -0.035446 12 C -0.038510 0.005494 0.334339 -0.030675 -0.035446 5.086142 13 H 0.002073 -0.000119 -0.035431 0.004903 -0.011027 0.363279 14 H 0.002019 -0.000179 -0.030677 -0.012256 0.004906 0.359006 15 C 0.159022 -0.014485 -0.025114 -0.006427 0.002908 -0.012990 16 C -0.012627 0.001636 -0.012975 0.000640 0.000493 -0.025171 17 H -0.034823 -0.000543 -0.002547 0.008628 -0.000344 0.000142 18 H 0.002268 -0.000062 0.000141 -0.000585 0.000025 -0.002555 19 O -0.000166 -0.000020 0.000257 -0.000005 -0.000001 0.000866 20 O -0.032951 0.001670 0.000864 0.000186 -0.000042 0.000257 21 C 0.000364 -0.000118 -0.000034 -0.000011 0.000001 -0.000034 22 H 0.001402 -0.000006 -0.000039 -0.000003 0.000002 -0.000039 23 H -0.000134 0.000001 0.000005 0.000000 0.000000 0.000005 13 14 15 16 17 18 1 C 0.002365 0.000771 -0.021667 -0.036055 0.000166 0.001386 2 H 0.000006 0.000015 0.000659 0.000524 -0.000176 0.000013 3 C -0.006287 0.004050 -0.036097 -0.021734 0.001387 0.000172 4 H -0.000024 -0.000175 0.000523 0.000656 0.000013 -0.000176 5 C -0.033013 -0.039172 -0.012654 0.159116 0.002269 -0.034855 6 H -0.000900 -0.001362 0.001640 -0.014500 -0.000062 -0.000547 7 C 0.002073 0.002019 0.159022 -0.012627 -0.034823 0.002268 8 H -0.000119 -0.000179 -0.014485 0.001636 -0.000543 -0.000062 9 C -0.035431 -0.030677 -0.025114 -0.012975 -0.002547 0.000141 10 H 0.004903 -0.012256 -0.006427 0.000640 0.008628 -0.000585 11 H -0.011027 0.004906 0.002908 0.000493 -0.000344 0.000025 12 C 0.363279 0.359006 -0.012990 -0.025171 0.000142 -0.002555 13 H 0.608926 -0.042682 0.000493 0.002911 0.000025 -0.000344 14 H -0.042682 0.627290 0.000641 -0.006431 -0.000587 0.008636 15 C 0.000493 0.000641 4.931946 0.471523 0.367986 -0.040670 16 C 0.002911 -0.006431 0.471523 4.932058 -0.040676 0.367979 17 H 0.000025 -0.000587 0.367986 -0.040676 0.562643 -0.001619 18 H -0.000344 0.008636 -0.040670 0.367979 -0.001619 0.562688 19 O -0.000042 0.000187 -0.036302 0.226586 0.002059 -0.034811 20 O -0.000001 -0.000005 0.226613 -0.036312 -0.034808 0.002058 21 C 0.000001 -0.000011 -0.053331 -0.053348 0.005552 0.005551 22 H 0.000002 -0.000003 0.003749 0.003750 -0.000344 -0.000345 23 H 0.000000 0.000000 0.004157 0.004159 0.000066 0.000066 19 20 21 22 23 1 C 0.002951 0.003093 -0.000109 -0.000760 0.000461 2 H -0.000046 0.000093 -0.000235 0.001128 -0.000005 3 C 0.003100 0.002957 -0.000105 -0.000767 0.000462 4 H 0.000096 -0.000045 -0.000234 0.001126 -0.000005 5 C -0.032980 -0.000167 0.000365 0.001403 -0.000134 6 H 0.001669 -0.000020 -0.000118 -0.000006 0.000001 7 C -0.000166 -0.032951 0.000364 0.001402 -0.000134 8 H -0.000020 0.001670 -0.000118 -0.000006 0.000001 9 C 0.000257 0.000864 -0.000034 -0.000039 0.000005 10 H -0.000005 0.000186 -0.000011 -0.000003 0.000000 11 H -0.000001 -0.000042 0.000001 0.000002 0.000000 12 C 0.000866 0.000257 -0.000034 -0.000039 0.000005 13 H -0.000042 -0.000001 0.000001 0.000002 0.000000 14 H 0.000187 -0.000005 -0.000011 -0.000003 0.000000 15 C -0.036302 0.226613 -0.053331 0.003749 0.004157 16 C 0.226586 -0.036312 -0.053348 0.003750 0.004159 17 H 0.002059 -0.034808 0.005552 -0.000344 0.000066 18 H -0.034811 0.002058 0.005551 -0.000345 0.000066 19 O 8.234625 -0.040874 0.250653 -0.044659 -0.037547 20 O -0.040874 8.234559 0.250630 -0.044655 -0.037544 21 C 0.250653 0.250630 4.669246 0.361532 0.355661 22 H -0.044659 -0.044655 0.361532 0.626085 -0.059682 23 H -0.037547 -0.037544 0.355661 -0.059682 0.620096 Mulliken charges: 1 1 C -0.105807 2 H 0.121505 3 C -0.105800 4 H 0.121507 5 C -0.157512 6 H 0.128123 7 C -0.157533 8 H 0.128119 9 C -0.269664 10 H 0.126032 11 H 0.144895 12 C -0.269634 13 H 0.144886 14 H 0.126019 15 C 0.087877 16 C 0.087797 17 H 0.165593 18 H 0.165583 19 O -0.495596 20 O -0.495556 21 C 0.208130 22 H 0.151128 23 H 0.149910 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015698 3 C 0.015707 5 C -0.029389 7 C -0.029414 9 C 0.001262 12 C 0.001271 15 C 0.253470 16 C 0.253380 19 O -0.495596 20 O -0.495556 21 C 0.509168 APT charges: 1 1 C -0.497409 2 H 0.489211 3 C -0.497419 4 H 0.489234 5 C -0.482205 6 H 0.466511 7 C -0.482062 8 H 0.466460 9 C -0.945955 10 H 0.407808 11 H 0.558152 12 C -0.945833 13 H 0.558188 14 H 0.407679 15 C -0.353631 16 C -0.353835 17 H 0.483153 18 H 0.483259 19 O -0.333021 20 O -0.332957 21 C -0.524167 22 H 0.304478 23 H 0.634360 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.008198 3 C -0.008184 5 C -0.015694 7 C -0.015602 9 C 0.020004 12 C 0.020034 15 C 0.129522 16 C 0.129424 19 O -0.333021 20 O -0.332957 21 C 0.414671 Electronic spatial extent (au): = 1410.9214 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4378 Y= -0.0001 Z= -0.6646 Tot= 0.7959 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.6249 YY= -66.2822 ZZ= -62.7803 XY= 0.0009 XZ= -3.8736 YZ= -0.0015 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0625 YY= -1.7197 ZZ= 1.7822 XY= 0.0009 XZ= -3.8736 YZ= -0.0015 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -26.3743 YYY= 0.0027 ZZZ= -3.1477 XYY= 4.3868 XXY= -0.0037 XXZ= 2.3011 XZZ= -9.8006 YZZ= -0.0019 YYZ= -2.9602 XYZ= 0.0050 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -947.7214 YYYY= -455.1773 ZZZZ= -374.2114 XXXY= 0.0163 XXXZ= -9.5908 YYYX= -0.0018 YYYZ= -0.0003 ZZZX= -10.5887 ZZZY= 0.0052 XXYY= -266.3855 XXZZ= -239.5949 YYZZ= -133.3022 XXYZ= -0.0038 YYXZ= -2.6231 ZZXY= -0.0039 N-N= 6.586005312768D+02 E-N=-2.482270132226D+03 KE= 4.957892236139D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.163918 29.027136 2 O -19.163896 29.027143 3 O -10.286460 15.889738 4 O -10.242680 15.882572 5 O -10.242144 15.893708 6 O -10.187134 15.883970 7 O -10.187121 15.886993 8 O -10.186834 15.885247 9 O -10.186669 15.891358 10 O -10.168966 15.876888 11 O -10.168458 15.886272 12 O -1.082304 2.281196 13 O -0.993390 2.765553 14 O -0.837187 1.387776 15 O -0.757765 1.701616 16 O -0.738130 1.479148 17 O -0.733940 1.508626 18 O -0.638594 1.878892 19 O -0.608262 1.657953 20 O -0.605052 1.474734 21 O -0.588937 1.404267 22 O -0.528068 1.220391 23 O -0.500992 1.094771 24 O -0.491875 1.131482 25 O -0.473673 1.379832 26 O -0.455841 1.073771 27 O -0.443116 1.579143 28 O -0.425375 1.499255 29 O -0.410450 1.463105 30 O -0.399145 1.225085 31 O -0.392705 1.412551 32 O -0.383717 1.619300 33 O -0.360423 1.478044 34 O -0.355803 1.406784 35 O -0.342291 2.176063 36 O -0.331821 1.831874 37 O -0.323121 1.599356 38 O -0.319422 1.390288 39 O -0.273364 1.543082 40 O -0.198837 1.476966 41 O -0.186864 1.722681 42 V 0.005915 1.530593 43 V 0.019107 1.559315 44 V 0.078058 0.905444 45 V 0.101099 1.301757 46 V 0.106973 1.765880 47 V 0.113309 0.959995 48 V 0.129688 1.412851 49 V 0.136531 1.020801 50 V 0.141423 1.650560 51 V 0.145593 1.327005 52 V 0.165783 1.506880 53 V 0.171160 1.266022 54 V 0.177470 2.081874 55 V 0.186040 1.325467 56 V 0.193994 1.257284 57 V 0.201058 1.189943 58 V 0.204921 1.857558 59 V 0.242648 1.294902 60 V 0.243553 1.344153 61 V 0.246195 1.479931 62 V 0.309023 1.659815 63 V 0.313279 1.479106 64 V 0.327756 1.969955 65 V 0.360824 2.360579 66 V 0.434743 1.985452 67 V 0.467523 1.773569 68 V 0.477489 1.914332 69 V 0.497643 1.773086 70 V 0.506206 2.037094 71 V 0.524942 2.185488 72 V 0.535787 2.539188 73 V 0.537507 1.838558 74 V 0.567296 1.920538 75 V 0.568548 2.043402 76 V 0.577407 1.970487 77 V 0.583392 2.334098 78 V 0.604436 2.045910 79 V 0.641485 2.022123 80 V 0.652260 2.614733 81 V 0.659476 2.489264 82 V 0.688213 2.482664 83 V 0.702208 2.264473 84 V 0.726605 2.406924 85 V 0.744902 2.523379 86 V 0.774374 2.630421 87 V 0.775897 2.354637 88 V 0.801067 2.692997 89 V 0.816253 2.476575 90 V 0.837219 2.554380 91 V 0.837932 2.585340 92 V 0.848575 2.555016 93 V 0.848781 2.770388 94 V 0.863249 2.746110 95 V 0.864888 2.527278 96 V 0.880497 2.371761 97 V 0.884234 2.798267 98 V 0.892390 2.699402 99 V 0.893258 2.451986 100 V 0.907809 2.747390 101 V 0.938218 2.572123 102 V 0.944825 2.524529 103 V 0.954402 2.755084 104 V 0.962560 2.530037 105 V 0.982520 2.441736 106 V 1.029853 2.690033 107 V 1.064483 2.450800 108 V 1.086238 2.994101 109 V 1.122041 2.877311 110 V 1.144941 2.503336 111 V 1.147207 2.553896 112 V 1.196571 2.585860 113 V 1.224669 2.451374 114 V 1.231742 2.877410 115 V 1.245488 2.477876 116 V 1.297418 2.511368 117 V 1.344873 2.607409 118 V 1.374639 3.124146 119 V 1.431252 2.578130 120 V 1.440103 2.656685 121 V 1.463556 2.576141 122 V 1.476332 2.705503 123 V 1.480421 2.654413 124 V 1.543882 2.793722 125 V 1.580713 2.915786 126 V 1.633088 2.802589 127 V 1.652818 2.866674 128 V 1.657477 2.802598 129 V 1.710536 2.860742 130 V 1.726725 2.975184 131 V 1.756314 2.871189 132 V 1.763779 3.101062 133 V 1.787073 3.000125 134 V 1.854149 3.079442 135 V 1.867188 3.244089 136 V 1.890514 3.359354 137 V 1.904237 3.244835 138 V 1.937034 3.850778 139 V 1.971093 3.351388 140 V 1.985221 3.390127 141 V 1.994310 3.626870 142 V 2.016975 3.348466 143 V 2.027829 3.710571 144 V 2.029063 3.573639 145 V 2.070531 3.515246 146 V 2.094900 3.415703 147 V 2.120239 3.509922 148 V 2.152114 3.660091 149 V 2.172381 3.668669 150 V 2.198741 3.524785 151 V 2.241588 3.550212 152 V 2.248876 3.642883 153 V 2.288158 3.666913 154 V 2.297454 3.636199 155 V 2.319322 3.622383 156 V 2.328083 3.671506 157 V 2.367132 3.733010 158 V 2.407001 3.698376 159 V 2.410565 3.830620 160 V 2.447955 3.862682 161 V 2.458522 3.838763 162 V 2.462220 3.861157 163 V 2.515021 3.921385 164 V 2.548412 4.010276 165 V 2.594692 4.321080 166 V 2.632917 4.380447 167 V 2.658529 4.255601 168 V 2.685534 4.264897 169 V 2.695463 4.394516 170 V 2.700895 4.328716 171 V 2.735179 4.248744 172 V 2.755523 4.280758 173 V 2.839764 4.447494 174 V 2.853357 4.626981 175 V 2.869588 4.634593 176 V 2.939327 4.756142 177 V 3.125335 4.954565 178 V 3.133039 4.821292 179 V 4.016002 10.859653 180 V 4.118473 10.602824 181 V 4.151371 10.153189 182 V 4.247205 10.260417 183 V 4.287168 10.374975 184 V 4.389981 10.568857 185 V 4.421279 10.507495 186 V 4.464727 10.424755 187 V 4.521886 10.546733 188 V 4.645696 10.712768 189 V 4.892634 11.636303 Total kinetic energy from orbitals= 4.957892236139D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 158.808 -0.004 173.593 16.429 0.009 165.686 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 0.004955048 0.015239028 0.013710327 2 1 -0.001477352 -0.000386911 -0.000143427 3 6 0.004976389 -0.015231731 0.013705426 4 1 -0.001479015 0.000386742 -0.000141768 5 6 -0.011003858 -0.001644942 -0.018270292 6 1 0.001650139 0.000150271 0.003614739 7 6 -0.011011315 0.001645458 -0.018269846 8 1 0.001654471 -0.000161048 0.003616687 9 6 0.014047719 -0.008914810 -0.000103088 10 1 -0.000764560 -0.000223140 0.004953330 11 1 -0.005672418 0.002514866 -0.003753689 12 6 0.014046728 0.008927218 -0.000104637 13 1 -0.005672915 -0.002518970 -0.003748510 14 1 -0.000763084 0.000224529 0.004953218 15 6 -0.004300011 -0.014612197 0.020477445 16 6 -0.004301683 0.014617515 0.020468163 17 1 -0.000371275 0.003913303 -0.011775765 18 1 -0.000357298 -0.003917989 -0.011761911 19 8 -0.003985849 -0.018077982 -0.000476682 20 8 -0.003986421 0.018067568 -0.000463685 21 6 0.022876701 0.000007625 -0.021292354 22 1 -0.008495845 -0.000001450 -0.002825735 23 1 -0.000564295 -0.000002953 0.007632054 ------------------------------------------------------------------- Cartesian Forces: Max 0.022876701 RMS 0.009295252 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015479134 RMS 0.003590779 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 --- -0.04159 0.00021 0.00190 0.00241 0.00411 Eigenvalues --- 0.01344 0.01408 0.01498 0.01582 0.02299 Eigenvalues --- 0.02372 0.02529 0.02905 0.03345 0.03487 Eigenvalues --- 0.03607 0.04080 0.04375 0.04645 0.05190 Eigenvalues --- 0.05195 0.05538 0.07205 0.07277 0.07504 Eigenvalues --- 0.07650 0.07883 0.08526 0.09268 0.09516 Eigenvalues --- 0.09586 0.10108 0.10658 0.10979 0.11818 Eigenvalues --- 0.11896 0.12700 0.14578 0.18652 0.19122 Eigenvalues --- 0.23562 0.25504 0.25894 0.26151 0.28653 Eigenvalues --- 0.29815 0.29994 0.30414 0.31514 0.31910 Eigenvalues --- 0.32178 0.32740 0.33971 0.35270 0.35275 Eigenvalues --- 0.35973 0.36062 0.37418 0.38794 0.39131 Eigenvalues --- 0.41550 0.41730 0.43889 Eigenvectors required to have negative eigenvalues: R8 R11 D69 D67 D76 1 0.55199 0.55173 -0.18636 0.18632 0.14239 D73 R17 D12 D9 D15 1 -0.14231 -0.13194 0.12185 -0.12183 0.12042 RFO step: Lambda0=4.212743111D-03 Lambda=-1.19688873D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.745 Iteration 1 RMS(Cart)= 0.03929826 RMS(Int)= 0.00049618 Iteration 2 RMS(Cart)= 0.00048837 RMS(Int)= 0.00016070 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00016070 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05228 0.00071 0.00000 0.00191 0.00191 2.05420 R2 2.66062 -0.01155 0.00000 0.00282 0.00253 2.66315 R3 2.62351 0.01192 0.00000 -0.00448 -0.00461 2.61890 R4 2.05227 0.00072 0.00000 0.00192 0.00192 2.05419 R5 2.62359 0.01192 0.00000 -0.00451 -0.00465 2.61895 R6 2.05835 -0.00042 0.00000 -0.00075 -0.00075 2.05759 R7 2.85371 0.00361 0.00000 0.00562 0.00557 2.85929 R8 4.04729 0.00084 0.00000 0.18373 0.18385 4.23114 R9 2.05832 -0.00042 0.00000 -0.00073 -0.00073 2.05758 R10 2.85364 0.00361 0.00000 0.00566 0.00561 2.85925 R11 4.04861 0.00084 0.00000 0.18347 0.18359 4.23220 R12 2.08945 -0.00451 0.00000 -0.01017 -0.01017 2.07929 R13 2.10004 -0.00712 0.00000 -0.01746 -0.01746 2.08258 R14 2.91503 0.00339 0.00000 0.01878 0.01866 2.93369 R15 2.10003 -0.00712 0.00000 -0.01745 -0.01745 2.08257 R16 2.08946 -0.00451 0.00000 -0.01016 -0.01016 2.07929 R17 2.64439 0.00246 0.00000 -0.02293 -0.02278 2.62162 R18 2.02810 0.00530 0.00000 0.00888 0.00888 2.03697 R19 2.66720 -0.00893 0.00000 -0.03075 -0.03083 2.63637 R20 2.02815 0.00529 0.00000 0.00885 0.00885 2.03700 R21 2.66732 -0.00893 0.00000 -0.03079 -0.03087 2.63645 R22 2.74586 -0.01547 0.00000 -0.04367 -0.04347 2.70239 R23 2.74591 -0.01548 0.00000 -0.04370 -0.04350 2.70242 R24 2.07465 -0.00408 0.00000 -0.00194 -0.00194 2.07270 R25 2.07332 -0.00178 0.00000 0.00231 0.00231 2.07563 A1 2.09693 0.00015 0.00000 -0.00214 -0.00226 2.09467 A2 2.10990 -0.00011 0.00000 -0.00750 -0.00759 2.10232 A3 2.06028 -0.00030 0.00000 0.00495 0.00479 2.06507 A4 2.09697 0.00015 0.00000 -0.00216 -0.00228 2.09469 A5 2.06023 -0.00030 0.00000 0.00496 0.00480 2.06503 A6 2.10990 -0.00011 0.00000 -0.00751 -0.00759 2.10232 A7 2.09657 -0.00077 0.00000 -0.00756 -0.00770 2.08887 A8 2.09449 0.00006 0.00000 0.00586 0.00601 2.10051 A9 1.70240 0.00252 0.00000 0.00317 0.00318 1.70559 A10 2.01597 -0.00078 0.00000 0.00430 0.00429 2.02027 A11 1.71222 0.00002 0.00000 0.00310 0.00329 1.71551 A12 1.66231 0.00102 0.00000 -0.01265 -0.01282 1.64950 A13 2.09662 -0.00077 0.00000 -0.00756 -0.00770 2.08892 A14 2.09450 0.00006 0.00000 0.00583 0.00598 2.10049 A15 1.70218 0.00252 0.00000 0.00322 0.00324 1.70541 A16 2.01609 -0.00078 0.00000 0.00427 0.00426 2.02035 A17 1.71212 0.00002 0.00000 0.00315 0.00334 1.71546 A18 1.66222 0.00102 0.00000 -0.01262 -0.01278 1.64943 A19 1.93897 -0.00149 0.00000 -0.00835 -0.00828 1.93069 A20 1.87872 0.00169 0.00000 0.00319 0.00325 1.88197 A21 1.96888 -0.00150 0.00000 -0.00030 -0.00050 1.96838 A22 1.83855 -0.00054 0.00000 -0.00058 -0.00060 1.83795 A23 1.92714 0.00171 0.00000 0.00918 0.00917 1.93631 A24 1.90604 0.00023 0.00000 -0.00331 -0.00317 1.90287 A25 1.96890 -0.00151 0.00000 -0.00032 -0.00052 1.96838 A26 1.87876 0.00169 0.00000 0.00319 0.00324 1.88201 A27 1.93892 -0.00148 0.00000 -0.00834 -0.00826 1.93066 A28 1.90605 0.00023 0.00000 -0.00330 -0.00316 1.90288 A29 1.92713 0.00171 0.00000 0.00918 0.00917 1.93630 A30 1.83854 -0.00054 0.00000 -0.00057 -0.00060 1.83794 A31 1.88243 -0.00062 0.00000 -0.00884 -0.00862 1.87381 A32 1.53285 0.00226 0.00000 0.00143 0.00060 1.53345 A33 1.77885 0.00557 0.00000 0.01671 0.01662 1.79547 A34 2.29965 -0.00319 0.00000 -0.03817 -0.03825 2.26140 A35 1.90623 -0.00305 0.00000 -0.00135 -0.00143 1.90480 A36 1.94742 0.00302 0.00000 0.03832 0.03845 1.98587 A37 1.88264 -0.00061 0.00000 -0.00885 -0.00864 1.87401 A38 1.53335 0.00225 0.00000 0.00125 0.00041 1.53376 A39 1.77897 0.00557 0.00000 0.01671 0.01662 1.79560 A40 2.29943 -0.00319 0.00000 -0.03811 -0.03819 2.26124 A41 1.90616 -0.00306 0.00000 -0.00136 -0.00144 1.90471 A42 1.94724 0.00303 0.00000 0.03839 0.03852 1.98576 A43 1.86978 0.00119 0.00000 -0.00281 -0.00281 1.86697 A44 1.86977 0.00119 0.00000 -0.00282 -0.00283 1.86695 A45 1.85873 0.00363 0.00000 0.01216 0.01206 1.87080 A46 1.89743 0.00171 0.00000 0.01534 0.01503 1.91246 A47 1.88612 0.00076 0.00000 0.01879 0.01840 1.90453 A48 1.89741 0.00171 0.00000 0.01534 0.01503 1.91244 A49 1.88610 0.00076 0.00000 0.01880 0.01841 1.90451 A50 2.03078 -0.00764 0.00000 -0.07379 -0.07371 1.95707 D1 0.00010 0.00000 0.00000 -0.00003 -0.00003 0.00007 D2 -2.95148 0.00154 0.00000 0.02829 0.02842 -2.92306 D3 2.95179 -0.00154 0.00000 -0.02833 -0.02846 2.92334 D4 0.00022 0.00000 0.00000 -0.00001 -0.00001 0.00021 D5 -0.00013 -0.00214 0.00000 -0.03818 -0.03818 -0.03831 D6 -2.71470 0.00202 0.00000 -0.04602 -0.04603 -2.76073 D7 1.81401 -0.00074 0.00000 -0.03451 -0.03436 1.77966 D8 -2.95035 -0.00061 0.00000 -0.01029 -0.01024 -2.96059 D9 0.61827 0.00354 0.00000 -0.01812 -0.01809 0.60018 D10 -1.13621 0.00078 0.00000 -0.00662 -0.00641 -1.14262 D11 2.95068 0.00061 0.00000 0.01013 0.01008 2.96076 D12 -0.61844 -0.00355 0.00000 0.01813 0.01809 -0.60034 D13 1.13629 -0.00079 0.00000 0.00656 0.00635 1.14265 D14 0.00057 0.00214 0.00000 0.03805 0.03805 0.03862 D15 2.71464 -0.00202 0.00000 0.04605 0.04606 2.76071 D16 -1.81381 0.00074 0.00000 0.03448 0.03432 -1.77949 D17 0.58823 0.00301 0.00000 -0.01885 -0.01877 0.56946 D18 -1.51578 0.00251 0.00000 -0.01669 -0.01670 -1.53248 D19 2.76289 0.00298 0.00000 -0.01342 -0.01346 2.74943 D20 -2.96198 -0.00097 0.00000 -0.01404 -0.01392 -2.97590 D21 1.21719 -0.00147 0.00000 -0.01187 -0.01184 1.20535 D22 -0.78733 -0.00100 0.00000 -0.00860 -0.00860 -0.79593 D23 -1.18920 -0.00058 0.00000 -0.01612 -0.01592 -1.20512 D24 2.98997 -0.00108 0.00000 -0.01396 -0.01385 2.97612 D25 0.98546 -0.00062 0.00000 -0.01069 -0.01061 0.97485 D26 -0.99946 0.00062 0.00000 0.00377 0.00366 -0.99580 D27 2.95418 0.00331 0.00000 0.04670 0.04665 3.00083 D28 1.00645 -0.00051 0.00000 0.00644 0.00620 1.01265 D29 -3.12911 0.00079 0.00000 0.01007 0.01005 -3.11905 D30 0.82454 0.00347 0.00000 0.05300 0.05304 0.87758 D31 -1.12319 -0.00034 0.00000 0.01273 0.01259 -1.11060 D32 1.11668 0.00138 0.00000 0.00771 0.00772 1.12440 D33 -1.21286 0.00406 0.00000 0.05064 0.05071 -1.16215 D34 3.12259 0.00025 0.00000 0.01038 0.01026 3.13286 D35 -2.76325 -0.00298 0.00000 0.01340 0.01344 -2.74981 D36 1.51541 -0.00251 0.00000 0.01668 0.01669 1.53210 D37 -0.58857 -0.00301 0.00000 0.01884 0.01876 -0.56981 D38 0.78650 0.00101 0.00000 0.00873 0.00873 0.79523 D39 -1.21803 0.00147 0.00000 0.01201 0.01198 -1.20604 D40 2.96119 0.00097 0.00000 0.01417 0.01405 2.97524 D41 -0.98614 0.00062 0.00000 0.01076 0.01067 -0.97547 D42 -2.99067 0.00109 0.00000 0.01403 0.01392 -2.97675 D43 1.18854 0.00059 0.00000 0.01619 0.01599 1.20453 D44 0.99917 -0.00063 0.00000 -0.00380 -0.00369 0.99548 D45 -2.95450 -0.00331 0.00000 -0.04670 -0.04665 -3.00115 D46 -1.00669 0.00050 0.00000 -0.00648 -0.00624 -1.01293 D47 3.12879 -0.00079 0.00000 -0.01007 -0.01006 3.11873 D48 -0.82488 -0.00347 0.00000 -0.05297 -0.05302 -0.87790 D49 1.12293 0.00034 0.00000 -0.01275 -0.01261 1.11032 D50 -1.11692 -0.00137 0.00000 -0.00773 -0.00774 -1.12466 D51 1.21259 -0.00406 0.00000 -0.05064 -0.05070 1.16189 D52 -3.12278 -0.00025 0.00000 -0.01042 -0.01029 -3.13307 D53 0.00026 0.00000 0.00000 0.00001 0.00001 0.00027 D54 2.08860 0.00132 0.00000 0.00157 0.00161 2.09021 D55 -2.18083 0.00176 0.00000 0.00413 0.00421 -2.17662 D56 2.18140 -0.00176 0.00000 -0.00412 -0.00419 2.17721 D57 -2.01345 -0.00044 0.00000 -0.00256 -0.00259 -2.01604 D58 0.00031 0.00000 0.00000 0.00001 0.00001 0.00032 D59 -2.08801 -0.00132 0.00000 -0.00156 -0.00160 -2.08961 D60 0.00032 0.00000 0.00000 0.00000 0.00000 0.00032 D61 2.01409 0.00044 0.00000 0.00256 0.00259 2.01668 D62 0.00017 0.00000 0.00000 0.00001 0.00001 0.00018 D63 1.80816 0.00091 0.00000 -0.02786 -0.02753 1.78063 D64 -1.92001 -0.00472 0.00000 -0.01438 -0.01433 -1.93434 D65 -1.80701 -0.00092 0.00000 0.02760 0.02727 -1.77974 D66 0.00099 0.00000 0.00000 -0.00027 -0.00027 0.00072 D67 2.55600 -0.00564 0.00000 0.01320 0.01293 2.56893 D68 1.92013 0.00472 0.00000 0.01442 0.01437 1.93449 D69 -2.55506 0.00563 0.00000 -0.01345 -0.01317 -2.56823 D70 -0.00005 0.00000 0.00000 0.00002 0.00002 -0.00003 D71 1.89183 0.00059 0.00000 0.01090 0.01099 1.90281 D72 -0.09646 -0.00019 0.00000 0.01345 0.01335 -0.08310 D73 -2.77875 0.00602 0.00000 0.02797 0.02806 -2.75069 D74 -1.89202 -0.00059 0.00000 -0.01092 -0.01100 -1.90302 D75 0.09654 0.00019 0.00000 -0.01349 -0.01339 0.08315 D76 2.77800 -0.00602 0.00000 -0.02781 -0.02790 2.75010 D77 -0.15266 -0.00084 0.00000 0.02008 0.02009 -0.13256 D78 1.88897 0.00396 0.00000 0.05223 0.05245 1.94142 D79 -2.17549 -0.00393 0.00000 -0.01703 -0.01731 -2.19280 D80 0.15263 0.00084 0.00000 -0.02007 -0.02008 0.13255 D81 -1.88901 -0.00396 0.00000 -0.05222 -0.05244 -1.94145 D82 2.17548 0.00393 0.00000 0.01704 0.01731 2.19280 Item Value Threshold Converged? Maximum Force 0.015479 0.000450 NO RMS Force 0.003591 0.000300 NO Maximum Displacement 0.190830 0.001800 NO RMS Displacement 0.039254 0.001200 NO Predicted change in Energy=-4.006870D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.451176 -2.120380 0.033118 2 1 0 1.974354 -2.664251 0.844592 3 6 0 2.451090 -0.711104 0.033228 4 1 0 1.974263 -0.167406 0.844809 5 6 0 2.826401 -0.053583 -1.127587 6 1 0 2.674693 1.021359 -1.211495 7 6 0 2.826793 -2.777711 -1.127675 8 1 0 2.675097 -3.852626 -1.211858 9 6 0 3.892939 -2.191695 -2.027254 10 1 0 3.795927 -2.585077 -3.050252 11 1 0 4.871372 -2.550717 -1.669068 12 6 0 3.892583 -0.639254 -2.027376 13 1 0 4.870958 -0.279714 -1.669564 14 1 0 3.795063 -0.246081 -3.050409 15 6 0 1.121870 -2.109108 -2.416835 16 6 0 1.121823 -0.721809 -2.416432 17 1 0 1.474598 -2.795514 -3.169390 18 1 0 1.474017 -0.035064 -3.168952 19 8 0 0.004879 -0.264794 -1.716427 20 8 0 0.005039 -2.566703 -1.717108 21 6 0 -0.647471 -1.415946 -1.173921 22 1 0 -0.544403 -1.416272 -0.081947 23 1 0 -1.699303 -1.415938 -1.490283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087034 0.000000 3 C 1.409276 2.168034 0.000000 4 H 2.168039 2.496845 1.087030 0.000000 5 C 2.399933 3.380985 1.385887 2.151613 0.000000 6 H 3.386671 4.278047 2.144938 2.476318 1.088832 7 C 1.385862 2.151595 2.399940 3.381004 2.724127 8 H 2.144944 2.476340 3.386677 4.278071 3.802988 9 C 2.515731 3.485940 2.918333 4.003475 2.553122 10 H 3.395802 4.300488 3.850741 4.933060 3.323414 11 H 2.989980 3.837198 3.484215 4.515860 3.272734 12 C 2.918395 4.003550 2.515781 3.485978 1.513069 13 H 3.484612 4.516338 2.990210 3.837385 2.127226 14 H 3.850606 4.932906 3.395781 4.300491 2.161622 15 C 2.787374 3.416404 3.118341 3.890386 2.965260 16 C 3.118249 3.890265 2.787095 3.416095 2.239024 17 H 3.415490 4.047102 3.943991 4.823941 3.676210 18 H 3.944190 4.824054 3.415503 4.046979 2.448766 19 O 3.533904 4.024307 3.040467 3.232320 2.890040 20 O 3.040737 3.232649 3.534132 4.024659 3.824054 21 C 3.399233 3.536471 3.399279 3.536610 3.731751 22 H 3.079367 2.959740 3.079530 2.960105 3.783200 23 H 4.476992 4.528320 4.477012 4.528418 4.740206 6 7 8 9 10 6 H 0.000000 7 C 3.803036 0.000000 8 H 4.873984 1.088826 0.000000 9 C 3.531756 1.513051 2.215107 0.000000 10 H 4.200544 2.161626 2.498526 1.100311 0.000000 11 H 4.218352 2.127189 2.593767 1.102055 1.750837 12 C 2.215074 2.553109 3.531728 1.552442 2.200419 13 H 2.593491 3.272956 4.218649 2.177186 2.894251 14 H 2.498647 3.323191 4.200209 2.200418 2.338996 15 C 3.696475 2.239581 2.627611 2.799539 2.788968 16 C 2.627148 2.965560 3.696711 3.160871 3.320290 17 H 4.454447 2.448948 2.527966 2.741795 2.333890 18 H 2.527705 3.676809 4.454951 3.435944 3.450785 19 O 3.006169 3.824210 4.500800 4.350469 4.640566 20 O 4.500765 2.890372 3.006340 3.918237 4.018512 21 C 4.120515 3.731897 4.120475 4.684580 4.962990 22 H 4.192911 3.783123 4.192577 4.906680 5.386594 23 H 5.014975 4.740406 5.015012 5.671270 5.830775 11 12 13 14 15 11 H 0.000000 12 C 2.177178 0.000000 13 H 2.271003 1.102051 0.000000 14 H 2.894459 1.100314 1.750832 0.000000 15 C 3.848758 3.160538 4.238014 3.319375 0.000000 16 C 4.238227 2.799159 3.848281 2.788271 1.387299 17 H 3.721419 3.435157 4.484862 3.449395 1.077920 18 H 4.485552 2.741843 3.721186 2.333631 2.234132 19 O 5.376843 3.918055 4.866328 4.018128 2.267099 20 O 4.866596 4.350210 5.376778 4.639748 1.395106 21 C 5.656015 4.684414 5.655948 4.962449 2.270656 22 H 5.756434 4.906659 5.756598 5.386286 2.950964 23 H 6.670341 5.671058 6.670193 5.830147 3.049262 16 17 18 19 20 16 C 0.000000 17 H 2.234201 0.000000 18 H 1.077936 2.760450 0.000000 19 O 1.395147 3.267373 2.078695 0.000000 20 O 2.267134 2.078722 3.267253 2.301910 0.000000 21 C 2.270696 3.223087 3.222995 1.430044 1.430058 22 H 2.951001 3.938398 3.938446 2.073437 2.073434 23 H 3.049315 3.846594 3.846388 2.068939 2.068935 21 22 23 21 C 0.000000 22 H 1.096828 0.000000 23 H 1.098378 1.821319 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 0.700372 -0.704679 1.465553 2 1 0 0.247036 -1.248490 2.290417 3 6 0 0.700339 0.704596 1.465588 4 1 0 0.247037 1.248355 2.290500 5 6 0 1.042175 1.362041 0.294437 6 1 0 0.888157 2.436984 0.214861 7 6 0 1.042471 -1.362086 0.294486 8 1 0 0.888383 -2.437001 0.214754 9 6 0 2.082360 -0.776158 -0.635376 10 1 0 1.955992 -1.169591 -1.655143 11 1 0 3.070664 -1.135196 -0.305421 12 6 0 2.082054 0.776284 -0.635573 13 1 0 3.070315 1.135808 -0.306029 14 1 0 1.955204 1.169405 -1.655404 15 6 0 -0.698753 -0.693492 -0.945210 16 6 0 -0.698740 0.693808 -0.944881 17 1 0 -0.367808 -1.379952 -1.707548 18 1 0 -0.368282 1.380499 -1.707244 19 8 0 -1.795103 1.150900 -0.213110 20 8 0 -1.795041 -1.151009 -0.213668 21 6 0 -2.431641 -0.000199 0.347973 22 1 0 -2.297251 -0.000471 1.436536 23 1 0 -3.492125 -0.000170 0.061953 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9376383 1.0404203 0.9659539 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 653.9133711174 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.04D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise2\endo_IRC_frame46TSB3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999904 0.000029 -0.013850 0.000015 Ang= 1.59 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.489121789 A.U. after 13 cycles NFock= 13 Conv=0.36D-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 0.002923218 0.004701770 0.004936250 2 1 -0.000907690 -0.000056403 -0.000293366 3 6 0.002929891 -0.004700371 0.004935457 4 1 -0.000908165 0.000056467 -0.000292997 5 6 -0.004610868 -0.000725466 -0.006805583 6 1 0.000905631 0.000170775 0.001928317 7 6 -0.004618322 0.000728845 -0.006808250 8 1 0.000909274 -0.000174312 0.001930721 9 6 0.004721511 -0.002878004 0.000219386 10 1 -0.000432903 -0.000034946 0.001382836 11 1 -0.001479577 0.000605761 -0.001112741 12 6 0.004721907 0.002881474 0.000218506 13 1 -0.001479840 -0.000607702 -0.001110699 14 1 -0.000431852 0.000035983 0.001383190 15 6 -0.000431677 -0.006632827 0.006954090 16 6 -0.000446070 0.006631392 0.006946752 17 1 -0.000166730 0.002435367 -0.004639250 18 1 -0.000155086 -0.002436125 -0.004632198 19 8 -0.001788323 -0.004430499 -0.000189359 20 8 -0.001786254 0.004427201 -0.000186987 21 6 0.005962028 0.000002858 -0.006584291 22 1 -0.002963739 -0.000000341 -0.000670593 23 1 -0.000466364 -0.000000900 0.002490810 ------------------------------------------------------------------- Cartesian Forces: Max 0.006954090 RMS 0.003208957 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003891770 RMS 0.001174513 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 --- -0.04018 0.00021 0.00190 0.00249 0.00411 Eigenvalues --- 0.01344 0.01406 0.01498 0.01585 0.02296 Eigenvalues --- 0.02371 0.02529 0.02883 0.03275 0.03486 Eigenvalues --- 0.03606 0.04080 0.04366 0.04644 0.05189 Eigenvalues --- 0.05193 0.05489 0.07203 0.07277 0.07504 Eigenvalues --- 0.07637 0.07910 0.08526 0.09237 0.09514 Eigenvalues --- 0.09551 0.10090 0.10656 0.10976 0.11814 Eigenvalues --- 0.11890 0.12698 0.14576 0.18649 0.19101 Eigenvalues --- 0.23560 0.25517 0.25893 0.26144 0.28658 Eigenvalues --- 0.29814 0.29992 0.30415 0.31514 0.31910 Eigenvalues --- 0.32140 0.32741 0.33971 0.35270 0.35274 Eigenvalues --- 0.35973 0.36064 0.37513 0.38794 0.39129 Eigenvalues --- 0.41547 0.41746 0.43869 Eigenvectors required to have negative eigenvalues: R8 R11 D69 D67 D76 1 0.55913 0.55891 -0.17961 0.17958 0.14577 D73 R17 D12 D9 D15 1 -0.14571 -0.12718 0.11963 -0.11961 0.11607 RFO step: Lambda0=5.900986353D-04 Lambda=-2.36896090D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03504508 RMS(Int)= 0.00048792 Iteration 2 RMS(Cart)= 0.00053714 RMS(Int)= 0.00009791 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00009791 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05420 0.00021 0.00000 0.00080 0.00080 2.05500 R2 2.66315 -0.00348 0.00000 0.00358 0.00348 2.66662 R3 2.61890 0.00389 0.00000 -0.00445 -0.00450 2.61440 R4 2.05419 0.00021 0.00000 0.00081 0.00081 2.05500 R5 2.61895 0.00389 0.00000 -0.00452 -0.00457 2.61438 R6 2.05759 -0.00011 0.00000 -0.00005 -0.00005 2.05755 R7 2.85929 0.00122 0.00000 0.00295 0.00294 2.86223 R8 4.23114 0.00085 0.00000 0.11119 0.11122 4.34236 R9 2.05758 -0.00010 0.00000 -0.00004 -0.00004 2.05755 R10 2.85925 0.00122 0.00000 0.00299 0.00299 2.86224 R11 4.23220 0.00085 0.00000 0.11002 0.11005 4.34225 R12 2.07929 -0.00123 0.00000 -0.00383 -0.00383 2.07546 R13 2.08258 -0.00187 0.00000 -0.00629 -0.00629 2.07629 R14 2.93369 0.00109 0.00000 0.01023 0.01022 2.94391 R15 2.08257 -0.00187 0.00000 -0.00628 -0.00628 2.07630 R16 2.07929 -0.00123 0.00000 -0.00383 -0.00383 2.07546 R17 2.62162 0.00190 0.00000 -0.00996 -0.00990 2.61172 R18 2.03697 0.00163 0.00000 0.00461 0.00461 2.04159 R19 2.63637 -0.00146 0.00000 -0.01132 -0.01134 2.62503 R20 2.03700 0.00163 0.00000 0.00458 0.00458 2.04158 R21 2.63645 -0.00146 0.00000 -0.01144 -0.01146 2.62499 R22 2.70239 -0.00359 0.00000 -0.01186 -0.01182 2.69058 R23 2.70242 -0.00359 0.00000 -0.01191 -0.01187 2.69055 R24 2.07270 -0.00094 0.00000 0.00072 0.00072 2.07342 R25 2.07563 -0.00027 0.00000 0.00265 0.00265 2.07829 A1 2.09467 0.00005 0.00000 -0.00331 -0.00350 2.09117 A2 2.10232 -0.00008 0.00000 -0.00571 -0.00588 2.09644 A3 2.06507 -0.00011 0.00000 0.00314 0.00308 2.06815 A4 2.09469 0.00005 0.00000 -0.00333 -0.00352 2.09117 A5 2.06503 -0.00011 0.00000 0.00320 0.00314 2.06817 A6 2.10232 -0.00008 0.00000 -0.00573 -0.00589 2.09642 A7 2.08887 -0.00032 0.00000 -0.00968 -0.00978 2.07908 A8 2.10051 -0.00010 0.00000 0.00313 0.00319 2.10369 A9 1.70559 0.00112 0.00000 0.00230 0.00233 1.70792 A10 2.02027 -0.00020 0.00000 0.00410 0.00414 2.02440 A11 1.71551 0.00007 0.00000 0.01325 0.01333 1.72884 A12 1.64950 0.00032 0.00000 -0.00917 -0.00925 1.64024 A13 2.08892 -0.00032 0.00000 -0.00974 -0.00984 2.07908 A14 2.10049 -0.00011 0.00000 0.00308 0.00314 2.10362 A15 1.70541 0.00112 0.00000 0.00253 0.00256 1.70797 A16 2.02035 -0.00020 0.00000 0.00403 0.00407 2.02441 A17 1.71546 0.00007 0.00000 0.01331 0.01340 1.72886 A18 1.64943 0.00032 0.00000 -0.00902 -0.00911 1.64032 A19 1.93069 -0.00058 0.00000 -0.00581 -0.00578 1.92491 A20 1.88197 0.00060 0.00000 0.00301 0.00303 1.88501 A21 1.96838 -0.00044 0.00000 0.00026 0.00018 1.96856 A22 1.83795 -0.00014 0.00000 0.00030 0.00029 1.83824 A23 1.93631 0.00054 0.00000 0.00176 0.00177 1.93807 A24 1.90287 0.00005 0.00000 0.00063 0.00067 1.90354 A25 1.96838 -0.00044 0.00000 0.00027 0.00019 1.96856 A26 1.88201 0.00060 0.00000 0.00300 0.00303 1.88503 A27 1.93066 -0.00058 0.00000 -0.00579 -0.00576 1.92490 A28 1.90288 0.00005 0.00000 0.00062 0.00065 1.90354 A29 1.93630 0.00054 0.00000 0.00177 0.00177 1.93808 A30 1.83794 -0.00014 0.00000 0.00028 0.00028 1.83822 A31 1.87381 -0.00034 0.00000 -0.00508 -0.00501 1.86880 A32 1.53345 0.00095 0.00000 0.01051 0.01016 1.54360 A33 1.79547 0.00236 0.00000 0.01207 0.01206 1.80754 A34 2.26140 -0.00151 0.00000 -0.03802 -0.03798 2.22342 A35 1.90480 -0.00104 0.00000 0.00223 0.00210 1.90690 A36 1.98587 0.00117 0.00000 0.02795 0.02788 2.01375 A37 1.87401 -0.00033 0.00000 -0.00535 -0.00528 1.86873 A38 1.53376 0.00094 0.00000 0.01006 0.00970 1.54346 A39 1.79560 0.00236 0.00000 0.01199 0.01199 1.80759 A40 2.26124 -0.00151 0.00000 -0.03780 -0.03776 2.22348 A41 1.90471 -0.00104 0.00000 0.00233 0.00220 1.90691 A42 1.98576 0.00117 0.00000 0.02807 0.02802 2.01378 A43 1.86697 0.00056 0.00000 -0.00232 -0.00278 1.86419 A44 1.86695 0.00056 0.00000 -0.00231 -0.00276 1.86419 A45 1.87080 0.00096 0.00000 0.00814 0.00775 1.87855 A46 1.91246 0.00062 0.00000 0.00440 0.00444 1.91690 A47 1.90453 0.00032 0.00000 0.00996 0.00990 1.91443 A48 1.91244 0.00062 0.00000 0.00444 0.00448 1.91693 A49 1.90451 0.00032 0.00000 0.00997 0.00992 1.91442 A50 1.95707 -0.00267 0.00000 -0.03496 -0.03495 1.92212 D1 0.00007 0.00000 0.00000 -0.00004 -0.00004 0.00002 D2 -2.92306 0.00073 0.00000 0.03051 0.03057 -2.89249 D3 2.92334 -0.00073 0.00000 -0.03071 -0.03077 2.89256 D4 0.00021 0.00000 0.00000 -0.00016 -0.00016 0.00005 D5 -0.03831 -0.00112 0.00000 -0.04855 -0.04850 -0.08681 D6 -2.76073 0.00062 0.00000 -0.04233 -0.04234 -2.80307 D7 1.77966 -0.00043 0.00000 -0.03395 -0.03389 1.74577 D8 -2.96059 -0.00040 0.00000 -0.01806 -0.01799 -2.97858 D9 0.60018 0.00134 0.00000 -0.01184 -0.01183 0.58834 D10 -1.14262 0.00029 0.00000 -0.00346 -0.00338 -1.14600 D11 2.96076 0.00040 0.00000 0.01780 0.01774 2.97850 D12 -0.60034 -0.00134 0.00000 0.01209 0.01208 -0.58826 D13 1.14265 -0.00029 0.00000 0.00342 0.00333 1.14598 D14 0.03862 0.00112 0.00000 0.04818 0.04813 0.08675 D15 2.76071 -0.00062 0.00000 0.04246 0.04247 2.80318 D16 -1.77949 0.00043 0.00000 0.03379 0.03372 -1.74577 D17 0.56946 0.00117 0.00000 -0.01228 -0.01225 0.55721 D18 -1.53248 0.00098 0.00000 -0.01524 -0.01524 -1.54772 D19 2.74943 0.00111 0.00000 -0.01422 -0.01422 2.73521 D20 -2.97590 -0.00053 0.00000 -0.02095 -0.02094 -2.99684 D21 1.20535 -0.00072 0.00000 -0.02392 -0.02393 1.18142 D22 -0.79593 -0.00059 0.00000 -0.02289 -0.02291 -0.81884 D23 -1.20512 -0.00032 0.00000 -0.00998 -0.00993 -1.21505 D24 2.97612 -0.00051 0.00000 -0.01295 -0.01291 2.96321 D25 0.97485 -0.00039 0.00000 -0.01193 -0.01190 0.96295 D26 -0.99580 0.00027 0.00000 0.00274 0.00271 -0.99310 D27 3.00083 0.00161 0.00000 0.04058 0.04057 3.04141 D28 1.01265 0.00004 0.00000 0.00865 0.00847 1.02112 D29 -3.11905 0.00030 0.00000 0.00893 0.00891 -3.11014 D30 0.87758 0.00164 0.00000 0.04677 0.04678 0.92436 D31 -1.11060 0.00007 0.00000 0.01484 0.01468 -1.09592 D32 1.12440 0.00043 0.00000 0.00445 0.00446 1.12887 D33 -1.16215 0.00176 0.00000 0.04229 0.04233 -1.11981 D34 3.13286 0.00019 0.00000 0.01036 0.01023 -3.14010 D35 -2.74981 -0.00111 0.00000 0.01414 0.01414 -2.73567 D36 1.53210 -0.00098 0.00000 0.01515 0.01514 1.54724 D37 -0.56981 -0.00117 0.00000 0.01216 0.01214 -0.55767 D38 0.79523 0.00059 0.00000 0.02329 0.02331 0.81854 D39 -1.20604 0.00072 0.00000 0.02430 0.02431 -1.18173 D40 2.97524 0.00053 0.00000 0.02132 0.02131 2.99655 D41 -0.97547 0.00039 0.00000 0.01219 0.01216 -0.96331 D42 -2.97675 0.00052 0.00000 0.01320 0.01317 -2.96358 D43 1.20453 0.00033 0.00000 0.01022 0.01016 1.21470 D44 0.99548 -0.00027 0.00000 -0.00272 -0.00268 0.99280 D45 -3.00115 -0.00161 0.00000 -0.04055 -0.04055 -3.04169 D46 -1.01293 -0.00004 0.00000 -0.00865 -0.00847 -1.02140 D47 3.11873 -0.00031 0.00000 -0.00889 -0.00887 3.10986 D48 -0.87790 -0.00164 0.00000 -0.04673 -0.04674 -0.92463 D49 1.11032 -0.00007 0.00000 -0.01482 -0.01466 1.09566 D50 -1.12466 -0.00043 0.00000 -0.00444 -0.00445 -1.12912 D51 1.16189 -0.00176 0.00000 -0.04228 -0.04232 1.11958 D52 -3.13307 -0.00020 0.00000 -0.01037 -0.01025 3.13987 D53 0.00027 0.00000 0.00000 0.00002 0.00002 0.00030 D54 2.09021 0.00050 0.00000 0.00439 0.00440 2.09461 D55 -2.17662 0.00067 0.00000 0.00610 0.00612 -2.17050 D56 2.17721 -0.00067 0.00000 -0.00609 -0.00611 2.17111 D57 -2.01604 -0.00017 0.00000 -0.00172 -0.00173 -2.01777 D58 0.00032 0.00000 0.00000 -0.00001 -0.00001 0.00031 D59 -2.08961 -0.00050 0.00000 -0.00436 -0.00436 -2.09398 D60 0.00032 0.00000 0.00000 0.00001 0.00001 0.00033 D61 2.01668 0.00017 0.00000 0.00172 0.00173 2.01841 D62 0.00018 0.00000 0.00000 -0.00001 -0.00001 0.00016 D63 1.78063 0.00026 0.00000 -0.00965 -0.00959 1.77104 D64 -1.93434 -0.00208 0.00000 -0.01235 -0.01232 -1.94666 D65 -1.77974 -0.00026 0.00000 0.00884 0.00880 -1.77094 D66 0.00072 0.00000 0.00000 -0.00079 -0.00078 -0.00006 D67 2.56893 -0.00234 0.00000 -0.00350 -0.00351 2.56542 D68 1.93449 0.00208 0.00000 0.01249 0.01246 1.94695 D69 -2.56823 0.00233 0.00000 0.00286 0.00288 -2.56535 D70 -0.00003 0.00000 0.00000 0.00015 0.00016 0.00013 D71 1.90281 0.00032 0.00000 0.03274 0.03271 1.93552 D72 -0.08310 -0.00001 0.00000 0.03180 0.03170 -0.05141 D73 -2.75069 0.00275 0.00000 0.05714 0.05742 -2.69327 D74 -1.90302 -0.00032 0.00000 -0.03269 -0.03266 -1.93568 D75 0.08315 0.00001 0.00000 -0.03205 -0.03194 0.05120 D76 2.75010 -0.00275 0.00000 -0.05660 -0.05685 2.69325 D77 -0.13256 -0.00015 0.00000 0.05051 0.05051 -0.08206 D78 1.94142 0.00147 0.00000 0.06293 0.06291 2.00433 D79 -2.19280 -0.00124 0.00000 0.02881 0.02877 -2.16403 D80 0.13255 0.00015 0.00000 -0.05042 -0.05041 0.08213 D81 -1.94145 -0.00147 0.00000 -0.06280 -0.06278 -2.00424 D82 2.19280 0.00124 0.00000 -0.02873 -0.02869 2.16411 Item Value Threshold Converged? Maximum Force 0.003892 0.000450 NO RMS Force 0.001175 0.000300 NO Maximum Displacement 0.217445 0.001800 NO RMS Displacement 0.035020 0.001200 NO Predicted change in Energy=-9.744587D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.500364 -2.121244 0.057099 2 1 0 2.007760 -2.662017 0.861752 3 6 0 2.500333 -0.710127 0.057222 4 1 0 2.007722 -0.169521 0.861984 5 6 0 2.859884 -0.049937 -1.104182 6 1 0 2.717620 1.027714 -1.166864 7 6 0 2.860005 -2.781200 -1.104425 8 1 0 2.717865 -3.858857 -1.167289 9 6 0 3.904815 -2.194363 -2.030762 10 1 0 3.776764 -2.588772 -3.047755 11 1 0 4.889958 -2.553093 -1.702118 12 6 0 3.904587 -0.636515 -2.030799 13 1 0 4.889734 -0.277480 -1.702498 14 1 0 3.776104 -0.242188 -3.047772 15 6 0 1.092917 -2.106581 -2.409130 16 6 0 1.092704 -0.724519 -2.408892 17 1 0 1.455320 -2.762466 -3.187370 18 1 0 1.454937 -0.068208 -3.186849 19 8 0 -0.019206 -0.266655 -1.713499 20 8 0 -0.018966 -2.565012 -1.714022 21 6 0 -0.692269 -1.416027 -1.210396 22 1 0 -0.659470 -1.416258 -0.113678 23 1 0 -1.735725 -1.416063 -1.557841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087457 0.000000 3 C 1.411117 2.167896 0.000000 4 H 2.167893 2.492496 1.087457 0.000000 5 C 2.401695 3.378457 1.383469 2.146227 0.000000 6 H 3.385443 4.270047 2.136748 2.460397 1.088807 7 C 1.383481 2.146247 2.401693 3.378464 2.731263 8 H 2.136757 2.460423 3.385446 4.270065 3.812089 9 C 2.517338 3.490581 2.921507 4.008358 2.559100 10 H 3.389379 4.291734 3.847007 4.926291 3.326233 11 H 2.998583 3.859062 3.493152 4.534680 3.277883 12 C 2.921571 4.008424 2.517375 3.490613 1.514627 13 H 3.493527 4.535104 2.998839 3.859303 2.128391 14 H 3.846893 4.926154 3.389328 4.291695 2.157304 15 C 2.839614 3.441529 3.164458 3.910148 3.009127 16 C 3.164405 3.910031 2.839603 3.441499 2.297881 17 H 3.468409 4.087869 3.978885 4.840019 3.697335 18 H 3.978827 4.839900 3.468271 4.087650 2.512312 19 O 3.594822 4.059344 3.111301 3.278870 2.950829 20 O 3.111402 3.278970 3.595104 4.059760 3.871083 21 C 3.506677 3.624424 3.506830 3.624705 3.807266 22 H 3.242024 3.101209 3.242249 3.101642 3.903048 23 H 4.588002 4.628230 4.588132 4.628479 4.815780 6 7 8 9 10 6 H 0.000000 7 C 3.812086 0.000000 8 H 4.886571 1.088807 0.000000 9 C 3.540838 1.514631 2.219229 0.000000 10 H 4.211711 2.157315 2.504103 1.098285 0.000000 11 H 4.222290 2.128375 2.590184 1.098727 1.746772 12 C 2.219219 2.559100 3.540826 1.557848 2.204959 13 H 2.590080 3.278125 4.222526 2.179968 2.896634 14 H 2.504167 3.326021 4.211458 2.204963 2.346584 15 C 3.742551 2.297818 2.693157 2.838598 2.800604 16 C 2.693196 3.009140 3.742566 3.195527 3.329829 17 H 4.476753 2.512400 2.622369 2.767763 2.332116 18 H 2.622166 3.697435 4.476899 3.443686 3.429791 19 O 3.076429 3.870886 4.549045 4.383452 4.645627 20 O 4.549282 2.950732 3.076230 3.953956 4.023304 21 C 4.195367 3.807043 4.195032 4.734131 4.972270 22 H 4.299644 3.902736 4.299160 5.011323 5.446445 23 H 5.094821 4.815592 5.094530 5.713589 5.829462 11 12 13 14 15 11 H 0.000000 12 C 2.179968 0.000000 13 H 2.275613 1.098728 0.000000 14 H 2.896850 1.098287 1.746763 0.000000 15 C 3.888028 3.195264 4.273261 3.329161 0.000000 16 C 4.273447 2.838553 3.887965 2.800258 1.382062 17 H 3.747873 3.443288 4.491682 3.428896 1.080361 18 H 4.492043 2.767708 3.747656 2.331829 2.211530 19 O 5.415517 3.953938 4.908964 4.023090 2.259656 20 O 4.908953 4.383345 5.415559 4.645100 1.389107 21 C 5.718039 4.734108 5.718148 4.971941 2.258477 22 H 5.883170 5.011384 5.883437 5.446252 2.969260 23 H 6.724086 5.713537 6.724137 5.829077 3.033599 16 17 18 19 20 16 C 0.000000 17 H 2.211503 0.000000 18 H 1.080358 2.694258 0.000000 19 O 1.389084 3.252014 2.093618 0.000000 20 O 2.259661 2.093624 3.252020 2.298357 0.000000 21 C 2.258474 3.214571 3.214572 1.423791 1.423778 22 H 2.969281 3.966383 3.966401 2.071462 2.071469 23 H 3.033568 3.827654 3.827624 2.071668 2.071651 21 22 23 21 C 0.000000 22 H 1.097209 0.000000 23 H 1.099781 1.801092 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 0.771856 -0.705403 1.471856 2 1 0 0.315280 -1.245971 2.297619 3 6 0 0.771990 0.705714 1.471717 4 1 0 0.315533 1.246525 2.297389 5 6 0 1.079871 1.365650 0.295418 6 1 0 0.935094 2.443307 0.238892 7 6 0 1.079673 -1.365613 0.295679 8 1 0 0.934769 -2.443264 0.239366 9 6 0 2.082536 -0.779069 -0.676093 10 1 0 1.909564 -1.173647 -1.686350 11 1 0 3.081216 -1.137859 -0.391297 12 6 0 2.082481 0.778779 -0.676410 13 1 0 3.081232 1.137754 -0.392090 14 1 0 1.909168 1.172937 -1.686775 15 6 0 -0.743341 -0.691016 -0.929681 16 6 0 -0.743387 0.691046 -0.929691 17 1 0 -0.415804 -1.347086 -1.723073 18 1 0 -0.415860 1.347172 -1.723036 19 8 0 -1.823385 1.149170 -0.185862 20 8 0 -1.823428 -1.149187 -0.185968 21 6 0 -2.473657 -0.000029 0.346745 22 1 0 -2.392360 -0.000067 1.440938 23 1 0 -3.531465 -0.000003 0.045814 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9282034 1.0116480 0.9431858 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.1554893040 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.10D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise2\endo_IRC_frame46TSB3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 0.000072 -0.008537 0.000033 Ang= 0.98 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490149387 A.U. after 13 cycles NFock= 13 Conv=0.42D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000393621 0.000456894 0.000589751 2 1 0.000031099 0.000000475 0.000052954 3 6 0.000391821 -0.000460229 0.000597387 4 1 0.000031580 -0.000000644 0.000052779 5 6 -0.000536160 -0.000000855 -0.000937276 6 1 0.000221541 0.000046674 0.000261941 7 6 -0.000535423 0.000005423 -0.000929734 8 1 0.000219682 -0.000046087 0.000260573 9 6 0.000499202 -0.000109188 0.000202304 10 1 -0.000090681 0.000019968 0.000022619 11 1 0.000050196 -0.000022207 -0.000074938 12 6 0.000503408 0.000109439 0.000202441 13 1 0.000049762 0.000021609 -0.000075176 14 1 -0.000090467 -0.000019139 0.000022706 15 6 0.000662083 -0.001224967 0.000485268 16 6 0.000669529 0.001223134 0.000490992 17 1 -0.000239379 0.000254352 -0.000522653 18 1 -0.000239907 -0.000255155 -0.000525026 19 8 -0.000626036 -0.000157701 0.000094769 20 8 -0.000619050 0.000157128 0.000094930 21 6 -0.000491576 0.000000677 0.000082505 22 1 -0.000191530 0.000000061 -0.000208417 23 1 -0.000063316 0.000000340 -0.000240698 ------------------------------------------------------------------- Cartesian Forces: Max 0.001224967 RMS 0.000399761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000849818 RMS 0.000235303 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.03882 0.00021 0.00190 0.00245 0.00411 Eigenvalues --- 0.01344 0.01428 0.01497 0.01597 0.02296 Eigenvalues --- 0.02371 0.02529 0.02841 0.03203 0.03485 Eigenvalues --- 0.03606 0.04080 0.04360 0.04643 0.05189 Eigenvalues --- 0.05192 0.05463 0.07199 0.07240 0.07504 Eigenvalues --- 0.07567 0.07930 0.08524 0.09196 0.09510 Eigenvalues --- 0.09513 0.10062 0.10656 0.10971 0.11803 Eigenvalues --- 0.11867 0.12689 0.14570 0.18643 0.19023 Eigenvalues --- 0.23549 0.25511 0.25892 0.26125 0.28657 Eigenvalues --- 0.29807 0.29979 0.30415 0.31514 0.31908 Eigenvalues --- 0.32087 0.32739 0.33968 0.35270 0.35274 Eigenvalues --- 0.35973 0.36063 0.37504 0.38794 0.39115 Eigenvalues --- 0.41542 0.41740 0.43854 Eigenvectors required to have negative eigenvalues: R11 R8 D67 D69 D73 1 0.56209 0.56205 0.17466 -0.17457 -0.15437 D76 R17 D9 D12 D17 1 0.15428 -0.12449 -0.11766 0.11762 -0.11194 RFO step: Lambda0=7.296553671D-06 Lambda=-1.89189486D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02396071 RMS(Int)= 0.00047506 Iteration 2 RMS(Cart)= 0.00056942 RMS(Int)= 0.00011891 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00011891 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05500 0.00002 0.00000 0.00001 0.00001 2.05501 R2 2.66662 -0.00030 0.00000 0.00075 0.00071 2.66733 R3 2.61440 0.00050 0.00000 -0.00042 -0.00044 2.61396 R4 2.05500 0.00002 0.00000 0.00001 0.00001 2.05500 R5 2.61438 0.00051 0.00000 -0.00030 -0.00033 2.61405 R6 2.05755 0.00000 0.00000 0.00014 0.00014 2.05769 R7 2.86223 0.00019 0.00000 0.00067 0.00070 2.86293 R8 4.34236 0.00051 0.00000 0.02041 0.02040 4.36277 R9 2.05755 0.00000 0.00000 0.00014 0.00014 2.05768 R10 2.86224 0.00018 0.00000 0.00060 0.00063 2.86286 R11 4.34225 0.00050 0.00000 0.02220 0.02220 4.36444 R12 2.07546 -0.00002 0.00000 0.00006 0.00006 2.07552 R13 2.07629 0.00003 0.00000 0.00013 0.00013 2.07643 R14 2.94391 0.00000 0.00000 0.00064 0.00071 2.94462 R15 2.07630 0.00003 0.00000 0.00012 0.00012 2.07641 R16 2.07546 -0.00002 0.00000 0.00005 0.00005 2.07551 R17 2.61172 0.00085 0.00000 0.00047 0.00047 2.61219 R18 2.04159 0.00014 0.00000 0.00086 0.00086 2.04245 R19 2.62503 0.00071 0.00000 0.00062 0.00063 2.62566 R20 2.04158 0.00014 0.00000 0.00090 0.00090 2.04248 R21 2.62499 0.00072 0.00000 0.00087 0.00088 2.62587 R22 2.69058 0.00007 0.00000 -0.00009 -0.00011 2.69047 R23 2.69055 0.00008 0.00000 0.00005 0.00003 2.69058 R24 2.07342 -0.00021 0.00000 -0.00029 -0.00029 2.07313 R25 2.07829 0.00014 0.00000 0.00206 0.00206 2.08034 A1 2.09117 -0.00003 0.00000 -0.00048 -0.00049 2.09068 A2 2.09644 0.00003 0.00000 0.00032 0.00031 2.09675 A3 2.06815 0.00000 0.00000 0.00071 0.00073 2.06888 A4 2.09117 -0.00003 0.00000 -0.00044 -0.00046 2.09071 A5 2.06817 -0.00001 0.00000 0.00059 0.00061 2.06878 A6 2.09642 0.00003 0.00000 0.00038 0.00037 2.09679 A7 2.07908 -0.00001 0.00000 -0.00179 -0.00182 2.07726 A8 2.10369 -0.00013 0.00000 0.00009 0.00009 2.10378 A9 1.70792 0.00034 0.00000 -0.00004 -0.00001 1.70791 A10 2.02440 0.00000 0.00000 -0.00026 -0.00023 2.02418 A11 1.72884 -0.00001 0.00000 0.00569 0.00570 1.73454 A12 1.64024 -0.00002 0.00000 -0.00078 -0.00083 1.63942 A13 2.07908 -0.00001 0.00000 -0.00174 -0.00177 2.07731 A14 2.10362 -0.00012 0.00000 0.00037 0.00036 2.10398 A15 1.70797 0.00034 0.00000 -0.00047 -0.00044 1.70753 A16 2.02441 0.00000 0.00000 -0.00022 -0.00019 2.02422 A17 1.72886 -0.00001 0.00000 0.00570 0.00571 1.73457 A18 1.64032 -0.00002 0.00000 -0.00122 -0.00127 1.63906 A19 1.92491 -0.00007 0.00000 -0.00137 -0.00137 1.92354 A20 1.88501 0.00006 0.00000 0.00087 0.00087 1.88587 A21 1.96856 0.00000 0.00000 0.00043 0.00042 1.96898 A22 1.83824 0.00000 0.00000 -0.00007 -0.00007 1.83817 A23 1.93807 0.00002 0.00000 -0.00104 -0.00103 1.93704 A24 1.90354 -0.00002 0.00000 0.00126 0.00125 1.90479 A25 1.96856 0.00000 0.00000 0.00043 0.00041 1.96898 A26 1.88503 0.00007 0.00000 0.00077 0.00078 1.88581 A27 1.92490 -0.00007 0.00000 -0.00135 -0.00134 1.92355 A28 1.90354 -0.00002 0.00000 0.00129 0.00128 1.90482 A29 1.93808 0.00002 0.00000 -0.00107 -0.00106 1.93701 A30 1.83822 0.00000 0.00000 0.00000 0.00000 1.83822 A31 1.86880 -0.00012 0.00000 -0.00140 -0.00139 1.86741 A32 1.54360 -0.00001 0.00000 0.00330 0.00326 1.54687 A33 1.80754 0.00078 0.00000 0.00152 0.00164 1.80917 A34 2.22342 -0.00006 0.00000 -0.00582 -0.00576 2.21766 A35 1.90690 -0.00029 0.00000 0.00037 0.00016 1.90705 A36 2.01375 0.00004 0.00000 0.00367 0.00378 2.01753 A37 1.86873 -0.00012 0.00000 -0.00091 -0.00090 1.86783 A38 1.54346 -0.00001 0.00000 0.00398 0.00394 1.54740 A39 1.80759 0.00078 0.00000 0.00152 0.00164 1.80923 A40 2.22348 -0.00006 0.00000 -0.00617 -0.00611 2.21737 A41 1.90691 -0.00029 0.00000 0.00022 0.00000 1.90692 A42 2.01378 0.00004 0.00000 0.00349 0.00359 2.01737 A43 1.86419 0.00037 0.00000 0.00224 0.00143 1.86562 A44 1.86419 0.00037 0.00000 0.00224 0.00141 1.86560 A45 1.87855 -0.00015 0.00000 0.00154 0.00090 1.87945 A46 1.91690 0.00009 0.00000 -0.00173 -0.00157 1.91533 A47 1.91443 -0.00002 0.00000 0.00093 0.00109 1.91552 A48 1.91693 0.00009 0.00000 -0.00187 -0.00170 1.91522 A49 1.91442 -0.00002 0.00000 0.00093 0.00109 1.91551 A50 1.92212 0.00001 0.00000 0.00022 0.00021 1.92233 D1 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D2 -2.89249 0.00002 0.00000 -0.00243 -0.00241 -2.89491 D3 2.89256 -0.00002 0.00000 0.00251 0.00250 2.89506 D4 0.00005 0.00000 0.00000 0.00010 0.00010 0.00014 D5 -0.08681 -0.00014 0.00000 -0.00476 -0.00476 -0.09156 D6 -2.80307 0.00020 0.00000 -0.00048 -0.00049 -2.80356 D7 1.74577 0.00005 0.00000 0.00118 0.00120 1.74697 D8 -2.97858 -0.00011 0.00000 -0.00718 -0.00716 -2.98573 D9 0.58834 0.00023 0.00000 -0.00289 -0.00289 0.58546 D10 -1.14600 0.00008 0.00000 -0.00124 -0.00120 -1.14720 D11 2.97850 0.00011 0.00000 0.00754 0.00752 2.98602 D12 -0.58826 -0.00023 0.00000 0.00229 0.00229 -0.58597 D13 1.14598 -0.00008 0.00000 0.00136 0.00133 1.14731 D14 0.08675 0.00014 0.00000 0.00524 0.00524 0.09199 D15 2.80318 -0.00020 0.00000 -0.00001 0.00000 2.80318 D16 -1.74577 -0.00005 0.00000 -0.00094 -0.00096 -1.74673 D17 0.55721 0.00022 0.00000 -0.00179 -0.00180 0.55541 D18 -1.54772 0.00020 0.00000 -0.00420 -0.00420 -1.55191 D19 2.73521 0.00020 0.00000 -0.00392 -0.00392 2.73129 D20 -2.99684 -0.00011 0.00000 -0.00725 -0.00726 -3.00410 D21 1.18142 -0.00014 0.00000 -0.00966 -0.00966 1.17176 D22 -0.81884 -0.00014 0.00000 -0.00938 -0.00938 -0.82822 D23 -1.21505 -0.00014 0.00000 -0.00129 -0.00130 -1.21635 D24 2.96321 -0.00016 0.00000 -0.00369 -0.00370 2.95951 D25 0.96295 -0.00016 0.00000 -0.00342 -0.00342 0.95953 D26 -0.99310 0.00011 0.00000 0.00052 0.00056 -0.99254 D27 3.04141 0.00020 0.00000 0.00583 0.00581 3.04721 D28 1.02112 0.00009 0.00000 0.00108 0.00094 1.02206 D29 -3.11014 0.00003 0.00000 0.00093 0.00098 -3.10916 D30 0.92436 0.00012 0.00000 0.00623 0.00623 0.93059 D31 -1.09592 0.00001 0.00000 0.00148 0.00136 -1.09456 D32 1.12887 0.00003 0.00000 0.00045 0.00048 1.12935 D33 -1.11981 0.00012 0.00000 0.00576 0.00573 -1.11409 D34 -3.14010 0.00001 0.00000 0.00101 0.00085 -3.13924 D35 -2.73567 -0.00020 0.00000 0.00538 0.00538 -2.73030 D36 1.54724 -0.00020 0.00000 0.00570 0.00570 1.55294 D37 -0.55767 -0.00022 0.00000 0.00327 0.00327 -0.55439 D38 0.81854 0.00014 0.00000 0.00989 0.00990 0.82844 D39 -1.18173 0.00013 0.00000 0.01022 0.01022 -1.17151 D40 2.99655 0.00011 0.00000 0.00778 0.00779 3.00434 D41 -0.96331 0.00016 0.00000 0.00414 0.00414 -0.95917 D42 -2.96358 0.00016 0.00000 0.00446 0.00447 -2.95912 D43 1.21470 0.00014 0.00000 0.00203 0.00204 1.21674 D44 0.99280 -0.00011 0.00000 0.00016 0.00012 0.99292 D45 -3.04169 -0.00020 0.00000 -0.00513 -0.00511 -3.04680 D46 -1.02140 -0.00009 0.00000 -0.00037 -0.00023 -1.02163 D47 3.10986 -0.00003 0.00000 -0.00031 -0.00037 3.10949 D48 -0.92463 -0.00012 0.00000 -0.00560 -0.00559 -0.93023 D49 1.09566 -0.00001 0.00000 -0.00084 -0.00071 1.09495 D50 -1.12912 -0.00003 0.00000 0.00011 0.00008 -1.12903 D51 1.11958 -0.00012 0.00000 -0.00517 -0.00515 1.11443 D52 3.13987 -0.00001 0.00000 -0.00042 -0.00026 3.13960 D53 0.00030 0.00000 0.00000 -0.00089 -0.00089 -0.00060 D54 2.09461 0.00007 0.00000 0.00124 0.00123 2.09584 D55 -2.17050 0.00007 0.00000 0.00139 0.00139 -2.16911 D56 2.17111 -0.00007 0.00000 -0.00319 -0.00319 2.16792 D57 -2.01777 0.00000 0.00000 -0.00106 -0.00106 -2.01883 D58 0.00031 0.00000 0.00000 -0.00090 -0.00090 -0.00059 D59 -2.09398 -0.00007 0.00000 -0.00312 -0.00312 -2.09709 D60 0.00033 0.00000 0.00000 -0.00099 -0.00099 -0.00066 D61 2.01841 0.00000 0.00000 -0.00083 -0.00083 2.01758 D62 0.00016 0.00000 0.00000 -0.00039 -0.00039 -0.00023 D63 1.77104 -0.00014 0.00000 0.00129 0.00128 1.77232 D64 -1.94666 -0.00071 0.00000 -0.00180 -0.00184 -1.94850 D65 -1.77094 0.00014 0.00000 -0.00092 -0.00091 -1.77185 D66 -0.00006 0.00000 0.00000 0.00076 0.00076 0.00070 D67 2.56542 -0.00058 0.00000 -0.00232 -0.00236 2.56306 D68 1.94695 0.00071 0.00000 0.00084 0.00089 1.94784 D69 -2.56535 0.00058 0.00000 0.00252 0.00256 -2.56280 D70 0.00013 0.00000 0.00000 -0.00056 -0.00056 -0.00043 D71 1.93552 0.00019 0.00000 0.04171 0.04169 1.97721 D72 -0.05141 0.00006 0.00000 0.04241 0.04241 -0.00900 D73 -2.69327 0.00058 0.00000 0.04727 0.04732 -2.64596 D74 -1.93568 -0.00018 0.00000 -0.04131 -0.04129 -1.97697 D75 0.05120 -0.00006 0.00000 -0.04152 -0.04152 0.00968 D76 2.69325 -0.00058 0.00000 -0.04759 -0.04764 2.64560 D77 -0.08206 0.00009 0.00000 0.06700 0.06699 -0.01507 D78 2.00433 0.00016 0.00000 0.06467 0.06457 2.06890 D79 -2.16403 0.00022 0.00000 0.06444 0.06453 -2.09950 D80 0.08213 -0.00009 0.00000 -0.06733 -0.06732 0.01481 D81 -2.00424 -0.00016 0.00000 -0.06509 -0.06499 -2.06923 D82 2.16411 -0.00022 0.00000 -0.06477 -0.06486 2.09924 Item Value Threshold Converged? Maximum Force 0.000850 0.000450 NO RMS Force 0.000235 0.000300 YES Maximum Displacement 0.178926 0.001800 NO RMS Displacement 0.023919 0.001200 NO Predicted change in Energy=-9.469992D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.523631 -2.121552 0.065333 2 1 0 2.039446 -2.661971 0.875327 3 6 0 2.523242 -0.710061 0.065425 4 1 0 2.038777 -0.169990 0.875478 5 6 0 2.873141 -0.049150 -1.098309 6 1 0 2.735804 1.029556 -1.154843 7 6 0 2.874028 -2.782221 -1.098330 8 1 0 2.737027 -3.860957 -1.155064 9 6 0 3.908890 -2.194480 -2.035737 10 1 0 3.767515 -2.587585 -3.051505 11 1 0 4.897834 -2.554647 -1.720101 12 6 0 3.908716 -0.636254 -2.035386 13 1 0 4.897354 -0.275979 -1.718941 14 1 0 3.767852 -0.242752 -3.051067 15 6 0 1.085747 -2.106831 -2.394472 16 6 0 1.085909 -0.724519 -2.394331 17 1 0 1.442346 -2.758189 -3.179796 18 1 0 1.442199 -0.073329 -3.179960 19 8 0 -0.021319 -0.266148 -1.690921 20 8 0 -0.021145 -2.565227 -1.690763 21 6 0 -0.723303 -1.415672 -1.229585 22 1 0 -0.754154 -1.415658 -0.132964 23 1 0 -1.745779 -1.415771 -1.637574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087464 0.000000 3 C 1.411490 2.167936 0.000000 4 H 2.167951 2.491980 1.087460 0.000000 5 C 2.402304 3.378922 1.383297 2.146300 0.000000 6 H 3.385753 4.270114 2.135534 2.459057 1.088882 7 C 1.383247 2.146230 2.402337 3.378951 2.733071 8 H 2.135518 2.458998 3.385770 4.270116 3.814658 9 C 2.517688 3.491082 2.922054 4.008872 2.560075 10 H 3.388083 4.290892 3.845589 4.924885 3.325436 11 H 3.002031 3.862402 3.497040 4.538483 3.280781 12 C 2.921915 4.008734 2.517616 3.491017 1.514998 13 H 3.496331 4.537711 3.001466 3.861827 2.129337 14 H 3.845766 4.925096 3.388208 4.291008 2.156676 15 C 2.849275 3.450987 3.173082 3.918188 3.018089 16 C 3.173119 3.918368 2.848952 3.450668 2.308677 17 H 3.479273 4.099976 3.986805 4.847654 3.703869 18 H 3.987058 4.848001 3.479454 4.100223 2.526152 19 O 3.606067 4.070914 3.123555 3.292361 2.962460 20 O 3.123556 3.292447 3.605515 4.070139 3.880533 21 C 3.566182 3.690081 3.565808 3.689458 3.849548 22 H 3.358791 3.220892 3.358354 3.220109 3.994558 23 H 4.650363 4.711221 4.650029 4.710654 4.846945 6 7 8 9 10 6 H 0.000000 7 C 3.814701 0.000000 8 H 4.890513 1.088879 0.000000 9 C 3.542105 1.514963 2.219458 0.000000 10 H 4.212535 2.156640 2.505967 1.098319 0.000000 11 H 4.223790 2.129362 2.587431 1.098798 1.746809 12 C 2.219459 2.560045 3.542109 1.558226 2.204570 13 H 2.587455 3.280283 4.223392 2.181299 2.897548 14 H 2.505904 3.325809 4.212936 2.204546 2.344832 15 C 3.754502 2.309565 2.709210 2.847194 2.802623 16 C 2.708368 3.018464 3.754892 3.202904 3.330751 17 H 4.485585 2.526419 2.644208 2.776775 2.334946 18 H 2.644024 3.704243 4.485856 3.448636 3.427109 19 O 3.093211 3.881343 4.562704 4.391344 4.647098 20 O 4.561846 2.963121 3.094091 3.962529 4.025675 21 C 4.236761 3.850386 4.237789 4.765882 4.986002 22 H 4.382135 3.995388 4.383208 5.096183 5.507883 23 H 5.128083 4.847740 5.129064 5.721905 5.811089 11 12 13 14 15 11 H 0.000000 12 C 2.181283 0.000000 13 H 2.278669 1.098791 0.000000 14 H 2.897100 1.098314 1.746836 0.000000 15 C 3.897093 3.203232 4.282139 3.331605 0.000000 16 C 4.281907 2.846905 3.896723 2.802895 1.382312 17 H 3.756666 3.448951 4.498060 3.428115 1.080816 18 H 4.497726 2.776803 3.756825 2.335376 2.208886 19 O 5.425509 3.962424 4.918762 4.025961 2.260242 20 O 4.919078 4.391299 5.425227 4.647668 1.389440 21 C 5.756306 4.765753 5.755880 4.986382 2.259939 22 H 5.980073 5.095982 5.979442 5.508137 2.996226 23 H 6.741027 5.721819 6.740694 5.811546 3.011311 16 17 18 19 20 16 C 0.000000 17 H 2.209030 0.000000 18 H 1.080835 2.684860 0.000000 19 O 1.389548 3.251051 2.096736 0.000000 20 O 2.260262 2.096726 3.250945 2.299080 0.000000 21 C 2.259994 3.208692 3.208621 1.423734 1.423794 22 H 2.996212 3.988757 3.988734 2.070181 2.070157 23 H 3.011473 3.787436 3.787388 2.073221 2.073268 21 22 23 21 C 0.000000 22 H 1.097055 0.000000 23 H 1.100869 1.801991 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.795622 -0.706189 1.472016 2 1 0 0.348996 -1.246792 2.303192 3 6 0 0.795197 0.705301 1.472417 4 1 0 0.348264 1.245189 2.303886 5 6 0 1.091499 1.366463 0.294036 6 1 0 0.951690 2.445175 0.244063 7 6 0 1.092461 -1.366608 0.293413 8 1 0 0.953040 -2.445337 0.242781 9 6 0 2.083361 -0.778636 -0.690212 10 1 0 1.895698 -1.171539 -1.698534 11 1 0 3.085714 -1.138831 -0.420201 12 6 0 2.083159 0.779590 -0.689533 13 1 0 3.085223 1.139837 -0.418552 14 1 0 1.895989 1.173293 -1.697629 15 6 0 -0.753235 -0.691020 -0.919464 16 6 0 -0.753105 0.691292 -0.919046 17 1 0 -0.432900 -1.342204 -1.720406 18 1 0 -0.433130 1.342655 -1.720011 19 8 0 -1.827024 1.149478 -0.165649 20 8 0 -1.826779 -1.149602 -0.165972 21 6 0 -2.507147 -0.000167 0.327067 22 1 0 -2.487822 -0.000378 1.423951 23 1 0 -3.547209 -0.000222 -0.033742 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9294179 1.0021242 0.9342750 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.8472176103 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.11D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise2\endo_IRC_frame46TSB3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000181 -0.002193 -0.000065 Ang= -0.25 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490276953 A.U. after 12 cycles NFock= 12 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 0.000114563 -0.000063796 -0.000091327 2 1 -0.000004394 -0.000016177 -0.000026397 3 6 0.000113455 0.000069464 -0.000106403 4 1 -0.000007024 0.000015705 -0.000027161 5 6 0.000061837 0.000019975 0.000099948 6 1 -0.000005568 -0.000013487 -0.000036419 7 6 0.000045306 -0.000026845 0.000081312 8 1 0.000000304 0.000012018 -0.000032639 9 6 -0.000062398 0.000081150 -0.000035458 10 1 0.000024646 0.000015369 0.000010047 11 1 -0.000042614 0.000015233 0.000016108 12 6 -0.000076336 -0.000078629 -0.000036818 13 1 -0.000041201 -0.000015412 0.000016824 14 1 0.000024858 -0.000015173 0.000009333 15 6 -0.000072828 0.000198821 -0.000076011 16 6 -0.000112309 -0.000197957 -0.000100403 17 1 0.000045755 -0.000071610 0.000101412 18 1 0.000051262 0.000073037 0.000108180 19 8 0.000069030 -0.000155820 0.000189271 20 8 0.000041208 0.000160775 0.000187968 21 6 -0.000012557 -0.000006317 0.000305903 22 1 -0.000162701 0.000000229 -0.000376376 23 1 0.000007706 -0.000000553 -0.000180896 ------------------------------------------------------------------- Cartesian Forces: Max 0.000376376 RMS 0.000099747 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000371253 RMS 0.000069704 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03891 0.00022 0.00083 0.00190 0.00411 Eigenvalues --- 0.01344 0.01440 0.01497 0.01598 0.02300 Eigenvalues --- 0.02370 0.02529 0.02832 0.03215 0.03485 Eigenvalues --- 0.03606 0.04080 0.04362 0.04642 0.05189 Eigenvalues --- 0.05189 0.05473 0.07198 0.07204 0.07503 Eigenvalues --- 0.07548 0.07932 0.08524 0.09190 0.09504 Eigenvalues --- 0.09512 0.10051 0.10655 0.10969 0.11803 Eigenvalues --- 0.11869 0.12684 0.14569 0.18639 0.19001 Eigenvalues --- 0.23518 0.25511 0.25892 0.26095 0.28657 Eigenvalues --- 0.29781 0.29950 0.30414 0.31514 0.31907 Eigenvalues --- 0.32076 0.32721 0.33949 0.35270 0.35274 Eigenvalues --- 0.35973 0.36063 0.37482 0.38793 0.39111 Eigenvalues --- 0.41540 0.41726 0.43844 Eigenvectors required to have negative eigenvalues: R8 R11 D67 D69 D73 1 -0.56186 -0.56179 -0.17444 0.17434 0.15275 D76 R17 D9 D12 D17 1 -0.15272 0.12458 0.11763 -0.11760 0.11190 RFO step: Lambda0=2.240261578D-07 Lambda=-1.57100654D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03960107 RMS(Int)= 0.00177185 Iteration 2 RMS(Cart)= 0.00213705 RMS(Int)= 0.00050239 Iteration 3 RMS(Cart)= 0.00000122 RMS(Int)= 0.00050239 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00050239 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05501 -0.00001 0.00000 -0.00037 -0.00037 2.05464 R2 2.66733 0.00005 0.00000 -0.00020 -0.00037 2.66696 R3 2.61396 -0.00014 0.00000 0.00044 0.00036 2.61432 R4 2.05500 -0.00001 0.00000 -0.00031 -0.00031 2.05469 R5 2.61405 -0.00015 0.00000 -0.00045 -0.00053 2.61353 R6 2.05769 -0.00001 0.00000 0.00006 0.00006 2.05775 R7 2.86293 -0.00006 0.00000 -0.00045 -0.00034 2.86260 R8 4.36277 0.00002 0.00000 0.00477 0.00473 4.36750 R9 2.05768 -0.00001 0.00000 0.00011 0.00011 2.05779 R10 2.86286 -0.00005 0.00000 0.00017 0.00029 2.86315 R11 4.36444 0.00002 0.00000 -0.01086 -0.01089 4.35355 R12 2.07552 -0.00002 0.00000 0.00004 0.00004 2.07556 R13 2.07643 -0.00004 0.00000 -0.00024 -0.00024 2.07619 R14 2.94462 -0.00011 0.00000 -0.00089 -0.00059 2.94403 R15 2.07641 -0.00004 0.00000 -0.00011 -0.00011 2.07631 R16 2.07551 -0.00002 0.00000 0.00013 0.00013 2.07564 R17 2.61219 -0.00010 0.00000 0.00001 -0.00002 2.61217 R18 2.04245 -0.00002 0.00000 0.00072 0.00072 2.04317 R19 2.62566 0.00006 0.00000 0.00101 0.00107 2.62673 R20 2.04248 -0.00002 0.00000 0.00039 0.00039 2.04287 R21 2.62587 0.00004 0.00000 -0.00094 -0.00094 2.62493 R22 2.69047 -0.00011 0.00000 -0.00217 -0.00227 2.68819 R23 2.69058 -0.00012 0.00000 -0.00328 -0.00334 2.68724 R24 2.07313 -0.00037 0.00000 -0.00253 -0.00253 2.07060 R25 2.08034 0.00006 0.00000 0.00403 0.00403 2.08437 A1 2.09068 0.00002 0.00000 0.00060 0.00055 2.09123 A2 2.09675 -0.00003 0.00000 0.00062 0.00058 2.09732 A3 2.06888 0.00000 0.00000 -0.00066 -0.00058 2.06831 A4 2.09071 0.00002 0.00000 0.00035 0.00029 2.09100 A5 2.06878 0.00001 0.00000 0.00034 0.00042 2.06920 A6 2.09679 -0.00003 0.00000 0.00017 0.00013 2.09692 A7 2.07726 0.00002 0.00000 0.00015 0.00004 2.07731 A8 2.10378 -0.00002 0.00000 0.00168 0.00164 2.10542 A9 1.70791 0.00006 0.00000 -0.00482 -0.00469 1.70322 A10 2.02418 0.00000 0.00000 -0.00068 -0.00053 2.02364 A11 1.73454 0.00000 0.00000 0.00178 0.00181 1.73635 A12 1.63942 -0.00007 0.00000 0.00048 0.00031 1.63973 A13 2.07731 0.00002 0.00000 -0.00033 -0.00044 2.07687 A14 2.10398 -0.00002 0.00000 -0.00029 -0.00033 2.10365 A15 1.70753 0.00006 0.00000 -0.00116 -0.00104 1.70649 A16 2.02422 0.00000 0.00000 -0.00115 -0.00100 2.02322 A17 1.73457 0.00000 0.00000 0.00162 0.00165 1.73622 A18 1.63906 -0.00007 0.00000 0.00389 0.00373 1.64278 A19 1.92354 0.00002 0.00000 -0.00014 -0.00012 1.92342 A20 1.88587 -0.00002 0.00000 -0.00030 -0.00028 1.88559 A21 1.96898 0.00001 0.00000 0.00001 -0.00004 1.96894 A22 1.83817 0.00001 0.00000 0.00018 0.00018 1.83834 A23 1.93704 -0.00001 0.00000 -0.00019 -0.00015 1.93689 A24 1.90479 0.00000 0.00000 0.00045 0.00043 1.90523 A25 1.96898 0.00002 0.00000 0.00001 -0.00004 1.96893 A26 1.88581 -0.00003 0.00000 0.00037 0.00039 1.88620 A27 1.92355 0.00002 0.00000 -0.00028 -0.00027 1.92329 A28 1.90482 0.00000 0.00000 0.00018 0.00016 1.90498 A29 1.93701 -0.00001 0.00000 0.00007 0.00012 1.93713 A30 1.83822 0.00001 0.00000 -0.00036 -0.00037 1.83786 A31 1.86741 0.00000 0.00000 0.00208 0.00209 1.86950 A32 1.54687 -0.00014 0.00000 0.00168 0.00157 1.54843 A33 1.80917 0.00018 0.00000 -0.00664 -0.00610 1.80308 A34 2.21766 0.00008 0.00000 -0.00057 -0.00033 2.21733 A35 1.90705 -0.00006 0.00000 -0.00137 -0.00225 1.90481 A36 2.01753 -0.00004 0.00000 0.00331 0.00379 2.02131 A37 1.86783 0.00000 0.00000 -0.00188 -0.00185 1.86598 A38 1.54740 -0.00014 0.00000 -0.00363 -0.00373 1.54367 A39 1.80923 0.00017 0.00000 -0.00707 -0.00654 1.80269 A40 2.21737 0.00009 0.00000 0.00226 0.00249 2.21986 A41 1.90692 -0.00005 0.00000 -0.00007 -0.00100 1.90592 A42 2.01737 -0.00004 0.00000 0.00484 0.00530 2.02267 A43 1.86562 0.00011 0.00000 0.00160 -0.00193 1.86369 A44 1.86560 0.00010 0.00000 0.00179 -0.00160 1.86400 A45 1.87945 -0.00010 0.00000 0.00053 -0.00219 1.87726 A46 1.91533 0.00006 0.00000 -0.00254 -0.00182 1.91351 A47 1.91552 -0.00001 0.00000 0.00206 0.00270 1.91822 A48 1.91522 0.00006 0.00000 -0.00146 -0.00075 1.91447 A49 1.91551 -0.00001 0.00000 0.00210 0.00274 1.91825 A50 1.92233 0.00000 0.00000 -0.00067 -0.00071 1.92163 D1 0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00002 D2 -2.89491 0.00002 0.00000 -0.00391 -0.00386 -2.89877 D3 2.89506 -0.00002 0.00000 0.00257 0.00252 2.89758 D4 0.00014 0.00000 0.00000 -0.00131 -0.00131 -0.00117 D5 -0.09156 -0.00001 0.00000 -0.00086 -0.00086 -0.09242 D6 -2.80356 -0.00002 0.00000 0.00406 0.00402 -2.79954 D7 1.74697 0.00003 0.00000 0.00024 0.00032 1.74729 D8 -2.98573 0.00000 0.00000 -0.00347 -0.00341 -2.98914 D9 0.58546 0.00000 0.00000 0.00145 0.00146 0.58692 D10 -1.14720 0.00004 0.00000 -0.00237 -0.00223 -1.14943 D11 2.98602 0.00000 0.00000 0.00065 0.00058 2.98660 D12 -0.58597 0.00000 0.00000 0.00347 0.00347 -0.58250 D13 1.14731 -0.00004 0.00000 0.00145 0.00131 1.14861 D14 0.09199 0.00001 0.00000 -0.00327 -0.00328 0.08871 D15 2.80318 0.00002 0.00000 -0.00044 -0.00040 2.80279 D16 -1.74673 -0.00003 0.00000 -0.00246 -0.00256 -1.74928 D17 0.55541 0.00000 0.00000 -0.00590 -0.00593 0.54948 D18 -1.55191 0.00001 0.00000 -0.00638 -0.00638 -1.55829 D19 2.73129 0.00001 0.00000 -0.00601 -0.00602 2.72527 D20 -3.00410 0.00001 0.00000 -0.00298 -0.00302 -3.00712 D21 1.17176 0.00002 0.00000 -0.00346 -0.00346 1.16830 D22 -0.82822 0.00002 0.00000 -0.00309 -0.00310 -0.83132 D23 -1.21635 -0.00003 0.00000 -0.00085 -0.00091 -1.21727 D24 2.95951 -0.00002 0.00000 -0.00133 -0.00136 2.95815 D25 0.95953 -0.00002 0.00000 -0.00096 -0.00100 0.95853 D26 -0.99254 0.00003 0.00000 -0.00353 -0.00336 -0.99590 D27 3.04721 -0.00001 0.00000 -0.00419 -0.00425 3.04296 D28 1.02206 0.00005 0.00000 -0.00760 -0.00819 1.01387 D29 -3.10916 0.00000 0.00000 -0.00281 -0.00258 -3.11174 D30 0.93059 -0.00004 0.00000 -0.00348 -0.00347 0.92713 D31 -1.09456 0.00002 0.00000 -0.00689 -0.00741 -1.10197 D32 1.12935 0.00001 0.00000 -0.00251 -0.00240 1.12695 D33 -1.11409 -0.00003 0.00000 -0.00317 -0.00329 -1.11737 D34 -3.13924 0.00003 0.00000 -0.00658 -0.00722 3.13672 D35 -2.73030 -0.00001 0.00000 -0.00378 -0.00378 -2.73408 D36 1.55294 -0.00001 0.00000 -0.00376 -0.00377 1.54917 D37 -0.55439 0.00000 0.00000 -0.00413 -0.00410 -0.55849 D38 0.82844 -0.00002 0.00000 0.00082 0.00082 0.82926 D39 -1.17151 -0.00002 0.00000 0.00084 0.00084 -1.17068 D40 3.00434 -0.00001 0.00000 0.00047 0.00051 3.00485 D41 -0.95917 0.00002 0.00000 -0.00280 -0.00277 -0.96193 D42 -2.95912 0.00001 0.00000 -0.00278 -0.00275 -2.96187 D43 1.21674 0.00002 0.00000 -0.00315 -0.00308 1.21366 D44 0.99292 -0.00003 0.00000 -0.00052 -0.00068 0.99224 D45 -3.04680 0.00001 0.00000 -0.00007 0.00000 -3.04680 D46 -1.02163 -0.00005 0.00000 0.00318 0.00375 -1.01788 D47 3.10949 0.00000 0.00000 -0.00077 -0.00100 3.10850 D48 -0.93023 0.00004 0.00000 -0.00031 -0.00032 -0.93055 D49 1.09495 -0.00001 0.00000 0.00293 0.00343 1.09838 D50 -1.12903 -0.00001 0.00000 -0.00082 -0.00093 -1.12996 D51 1.11443 0.00003 0.00000 -0.00037 -0.00025 1.11418 D52 3.13960 -0.00002 0.00000 0.00288 0.00350 -3.14008 D53 -0.00060 0.00000 0.00000 0.00589 0.00589 0.00529 D54 2.09584 -0.00002 0.00000 0.00649 0.00646 2.10230 D55 -2.16911 -0.00003 0.00000 0.00620 0.00618 -2.16292 D56 2.16792 0.00003 0.00000 0.00557 0.00559 2.17350 D57 -2.01883 0.00000 0.00000 0.00617 0.00616 -2.01267 D58 -0.00059 0.00000 0.00000 0.00588 0.00588 0.00529 D59 -2.09709 0.00002 0.00000 0.00595 0.00597 -2.09112 D60 -0.00066 0.00000 0.00000 0.00655 0.00655 0.00589 D61 2.01758 0.00000 0.00000 0.00626 0.00627 2.02385 D62 -0.00023 0.00000 0.00000 0.00237 0.00236 0.00214 D63 1.77232 -0.00015 0.00000 -0.00299 -0.00301 1.76931 D64 -1.94850 -0.00017 0.00000 0.01152 0.01130 -1.93720 D65 -1.77185 0.00014 0.00000 -0.00134 -0.00132 -1.77317 D66 0.00070 0.00000 0.00000 -0.00670 -0.00669 -0.00600 D67 2.56306 -0.00003 0.00000 0.00782 0.00762 2.57068 D68 1.94784 0.00018 0.00000 -0.00493 -0.00471 1.94313 D69 -2.56280 0.00003 0.00000 -0.01029 -0.01008 -2.57288 D70 -0.00043 0.00000 0.00000 0.00422 0.00423 0.00380 D71 1.97721 0.00013 0.00000 0.08166 0.08150 2.05872 D72 -0.00900 0.00006 0.00000 0.08312 0.08302 0.07403 D73 -2.64596 0.00005 0.00000 0.08119 0.08129 -2.56466 D74 -1.97697 -0.00013 0.00000 -0.08417 -0.08399 -2.06096 D75 0.00968 -0.00007 0.00000 -0.08980 -0.08968 -0.08000 D76 2.64560 -0.00005 0.00000 -0.07785 -0.07791 2.56769 D77 -0.01507 0.00011 0.00000 0.13959 0.13949 0.12442 D78 2.06890 0.00016 0.00000 0.13670 0.13627 2.20518 D79 -2.09950 0.00019 0.00000 0.13557 0.13595 -1.96354 D80 0.01481 -0.00010 0.00000 -0.13708 -0.13699 -0.12217 D81 -2.06923 -0.00016 0.00000 -0.13351 -0.13308 -2.20231 D82 2.09924 -0.00019 0.00000 -0.13309 -0.13347 1.96577 Item Value Threshold Converged? Maximum Force 0.000371 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.301805 0.001800 NO RMS Displacement 0.039486 0.001200 NO Predicted change in Energy=-9.057764D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.551681 -2.120568 0.072055 2 1 0 2.079415 -2.660746 0.888952 3 6 0 2.553690 -0.709273 0.072397 4 1 0 2.082868 -0.168352 0.889677 5 6 0 2.891010 -0.048351 -1.094710 6 1 0 2.755259 1.030711 -1.148874 7 6 0 2.886024 -2.780990 -1.096688 8 1 0 2.749487 -3.859974 -1.150875 9 6 0 3.911127 -2.194604 -2.045840 10 1 0 3.758777 -2.588996 -3.059541 11 1 0 4.903031 -2.554768 -1.740086 12 6 0 3.910987 -0.636693 -2.047694 13 1 0 4.904747 -0.275861 -1.748599 14 1 0 3.753214 -0.244482 -3.061460 15 6 0 1.083206 -2.106421 -2.362508 16 6 0 1.080451 -0.724122 -2.362293 17 1 0 1.426946 -2.756953 -3.154746 18 1 0 1.425618 -0.069887 -3.150635 19 8 0 -0.009116 -0.269566 -1.630387 20 8 0 -0.008489 -2.564403 -1.634101 21 6 0 -0.759996 -1.418113 -1.255404 22 1 0 -0.913862 -1.419375 -0.170546 23 1 0 -1.732317 -1.417599 -1.776178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087266 0.000000 3 C 1.411297 2.167936 0.000000 4 H 2.167818 2.492396 1.087296 0.000000 5 C 2.402200 3.379084 1.383019 2.145992 0.000000 6 H 3.385656 4.270404 2.135340 2.458770 1.088915 7 C 1.383439 2.146588 2.401920 3.378843 2.732645 8 H 2.135467 2.459276 3.385506 4.270398 3.814663 9 C 2.517748 3.490767 2.921604 4.008177 2.559627 10 H 3.388716 4.291386 3.846378 4.925901 3.326929 11 H 3.000205 3.859517 3.494331 4.534748 3.278241 12 C 2.922830 4.009406 2.518395 3.491348 1.514820 13 H 3.500664 4.541679 3.005219 3.864590 2.129429 14 H 3.844775 4.923991 3.387617 4.290377 2.156379 15 C 2.843187 3.445533 3.169086 3.915627 3.018463 16 C 3.168695 3.913954 2.845764 3.448047 2.311181 17 H 3.475955 4.097129 3.984596 4.846488 3.704559 18 H 3.982341 4.843373 3.474089 4.094605 2.524810 19 O 3.589178 4.052996 3.108181 3.276791 2.957468 20 O 3.108445 3.276343 3.594218 4.060085 3.876668 21 C 3.636316 3.768906 3.639509 3.774275 3.902809 22 H 3.544081 3.409288 3.547842 3.416068 4.148595 23 H 4.718343 4.814315 4.721102 4.819028 4.869742 6 7 8 9 10 6 H 0.000000 7 C 3.814301 0.000000 8 H 4.890689 1.088937 0.000000 9 C 3.541643 1.515115 2.218970 0.000000 10 H 4.214258 2.156699 2.505405 1.098337 0.000000 11 H 4.221151 2.129190 2.586210 1.098671 1.746840 12 C 2.218969 2.559878 3.541597 1.557912 2.204197 13 H 2.585943 3.282667 4.224723 2.181102 2.895239 14 H 2.505996 3.323586 4.210651 2.204404 2.344521 15 C 3.756363 2.303801 2.705457 2.846961 2.806673 16 C 2.712343 3.015388 3.753237 3.205493 3.337266 17 H 4.487130 2.522914 2.642209 2.777960 2.339809 18 H 2.643162 3.701563 4.485134 3.451484 3.434798 19 O 3.092627 3.869616 4.553115 4.387103 4.649651 20 O 4.560547 2.951937 3.085198 3.958493 4.027999 21 C 4.285453 3.895650 4.276691 4.800741 5.004516 22 H 4.519125 4.141361 4.509734 5.234331 5.616748 23 H 5.150346 4.863087 5.142253 5.703061 5.759453 11 12 13 14 15 11 H 0.000000 12 C 2.181234 0.000000 13 H 2.278923 1.098734 0.000000 14 H 2.899229 1.098382 1.746602 0.000000 15 C 3.896086 3.202429 4.281589 3.329308 0.000000 16 C 4.283751 2.849308 3.899077 2.804024 1.382302 17 H 3.758365 3.448410 4.497574 3.425308 1.081199 18 H 4.500742 2.777554 3.756656 2.335837 2.210398 19 O 5.418797 3.959310 4.915289 4.025385 2.259027 20 O 4.912673 4.387416 5.421294 4.644329 1.390008 21 C 5.796272 4.801711 5.799767 5.000831 2.257618 22 H 6.130972 5.235977 6.136293 5.614210 3.043848 23 H 6.732183 5.703544 6.734608 5.754928 2.957266 16 17 18 19 20 16 C 0.000000 17 H 2.209173 0.000000 18 H 1.081039 2.687070 0.000000 19 O 1.389051 3.251622 2.099878 0.000000 20 O 2.258913 2.099979 3.252560 2.294840 0.000000 21 C 2.257005 3.191036 3.191634 1.422531 1.422024 22 H 3.043751 4.021685 4.021843 2.066825 2.067071 23 H 2.955690 3.698008 3.698380 2.075730 2.075313 21 22 23 21 C 0.000000 22 H 1.095716 0.000000 23 H 1.103002 1.802200 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 0.808927 -0.701793 1.472361 2 1 0 0.369000 -1.239237 2.308881 3 6 0 0.812556 0.709495 1.468852 4 1 0 0.375319 1.253144 2.302808 5 6 0 1.103817 1.366931 0.287461 6 1 0 0.967244 2.446015 0.235870 7 6 0 1.095642 -1.365696 0.292984 8 1 0 0.955823 -2.444647 0.247167 9 6 0 2.082745 -0.783079 -0.697854 10 1 0 1.889640 -1.179940 -1.703616 11 1 0 3.085642 -1.143675 -0.430936 12 6 0 2.084307 0.774820 -0.703864 13 1 0 3.089615 1.135198 -0.445600 14 1 0 1.886677 1.164566 -1.711576 15 6 0 -0.755452 -0.692205 -0.901737 16 6 0 -0.756622 0.690092 -0.905105 17 1 0 -0.444322 -1.345242 -1.705311 18 1 0 -0.442422 1.341825 -1.708329 19 8 0 -1.815614 1.147923 -0.131550 20 8 0 -1.817752 -1.146914 -0.129155 21 6 0 -2.552252 0.001300 0.276145 22 1 0 -2.662733 0.003076 1.366275 23 1 0 -3.544566 0.001658 -0.205442 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9399997 0.9974964 0.9283967 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.5648760254 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.11D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise2\endo_IRC_frame46TSB3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001366 -0.000517 0.000525 Ang= 0.18 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490424142 A.U. after 12 cycles NFock= 12 Conv=0.56D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000095053 -0.000208609 -0.000204323 2 1 -0.000144517 0.000006323 -0.000064757 3 6 0.000120377 0.000165378 -0.000069750 4 1 -0.000124411 -0.000002435 -0.000059231 5 6 -0.000052750 0.000079262 0.000066057 6 1 -0.000008176 -0.000006308 0.000004912 7 6 0.000090204 -0.000022334 0.000216414 8 1 -0.000063440 0.000018991 -0.000029912 9 6 -0.000266283 0.000062826 -0.000071503 10 1 -0.000006933 0.000020757 0.000002973 11 1 0.000000512 -0.000022634 0.000035433 12 6 -0.000147690 -0.000082809 -0.000062641 13 1 -0.000012417 0.000024754 0.000031559 14 1 -0.000009137 -0.000022516 0.000008646 15 6 -0.000069348 -0.000049485 -0.000684458 16 6 0.000317771 0.000039302 -0.000499299 17 1 0.000221098 0.000009076 0.000110420 18 1 0.000168807 -0.000024885 0.000053587 19 8 -0.000327775 0.000441219 0.000784528 20 8 -0.000041409 -0.000499450 0.000796321 21 6 -0.000052201 0.000071954 0.000168243 22 1 0.000089491 -0.000010568 -0.000218413 23 1 0.000223172 0.000012191 -0.000314808 ------------------------------------------------------------------- Cartesian Forces: Max 0.000796321 RMS 0.000220058 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000523355 RMS 0.000108388 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.03891 -0.00011 0.00025 0.00191 0.00411 Eigenvalues --- 0.01344 0.01440 0.01497 0.01599 0.02300 Eigenvalues --- 0.02370 0.02529 0.02832 0.03217 0.03484 Eigenvalues --- 0.03606 0.04080 0.04362 0.04642 0.05188 Eigenvalues --- 0.05189 0.05473 0.07198 0.07203 0.07503 Eigenvalues --- 0.07548 0.07929 0.08524 0.09190 0.09482 Eigenvalues --- 0.09506 0.10038 0.10655 0.10964 0.11805 Eigenvalues --- 0.11872 0.12668 0.14568 0.18627 0.18990 Eigenvalues --- 0.23390 0.25508 0.25891 0.25956 0.28656 Eigenvalues --- 0.29607 0.29901 0.30413 0.31512 0.31906 Eigenvalues --- 0.32032 0.32719 0.33947 0.35269 0.35273 Eigenvalues --- 0.35972 0.36063 0.37398 0.38793 0.39098 Eigenvalues --- 0.41537 0.41665 0.43842 Eigenvectors required to have negative eigenvalues: R11 R8 D69 D67 D73 1 0.56181 0.56164 -0.17481 0.17475 -0.15251 D76 R17 D12 D9 D17 1 0.15221 -0.12434 0.11770 -0.11763 -0.11200 RFO step: Lambda0=4.495672171D-09 Lambda=-4.76508908D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06038040 RMS(Int)= 0.02719229 Iteration 2 RMS(Cart)= 0.03655690 RMS(Int)= 0.00374464 Iteration 3 RMS(Cart)= 0.00188023 RMS(Int)= 0.00333868 Iteration 4 RMS(Cart)= 0.00000126 RMS(Int)= 0.00333868 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00333868 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05464 0.00001 0.00000 -0.00054 -0.00054 2.05409 R2 2.66696 0.00019 0.00000 -0.00035 -0.00114 2.66582 R3 2.61432 -0.00020 0.00000 -0.00438 -0.00474 2.60958 R4 2.05469 0.00001 0.00000 -0.00103 -0.00103 2.05367 R5 2.61353 -0.00011 0.00000 0.00212 0.00173 2.61525 R6 2.05775 -0.00001 0.00000 0.00032 0.00032 2.05808 R7 2.86260 -0.00008 0.00000 0.00140 0.00217 2.86477 R8 4.36750 -0.00028 0.00000 -0.07239 -0.07265 4.29485 R9 2.05779 -0.00001 0.00000 -0.00008 -0.00008 2.05771 R10 2.86315 -0.00012 0.00000 -0.00291 -0.00218 2.86097 R11 4.35355 -0.00028 0.00000 0.03394 0.03353 4.38709 R12 2.07556 -0.00001 0.00000 0.00037 0.00037 2.07593 R13 2.07619 0.00002 0.00000 0.00063 0.00063 2.07682 R14 2.94403 0.00002 0.00000 -0.00045 0.00149 2.94551 R15 2.07631 0.00001 0.00000 -0.00039 -0.00039 2.07591 R16 2.07564 -0.00001 0.00000 -0.00004 -0.00004 2.07560 R17 2.61217 0.00021 0.00000 0.00163 0.00123 2.61340 R18 2.04317 -0.00002 0.00000 0.00001 0.00001 2.04318 R19 2.62673 0.00036 0.00000 -0.00041 -0.00068 2.62606 R20 2.04287 0.00000 0.00000 0.00237 0.00237 2.04524 R21 2.62493 0.00052 0.00000 0.01389 0.01464 2.63956 R22 2.68819 0.00002 0.00000 -0.00871 -0.00890 2.67929 R23 2.68724 0.00012 0.00000 -0.00049 -0.00150 2.68574 R24 2.07060 -0.00023 0.00000 -0.00675 -0.00675 2.06385 R25 2.08437 -0.00005 0.00000 0.00875 0.00875 2.09312 A1 2.09123 0.00000 0.00000 -0.00140 -0.00176 2.08947 A2 2.09732 -0.00004 0.00000 -0.00136 -0.00162 2.09570 A3 2.06831 0.00003 0.00000 0.00324 0.00380 2.07210 A4 2.09100 0.00002 0.00000 0.00040 0.00005 2.09105 A5 2.06920 0.00000 0.00000 -0.00342 -0.00291 2.06629 A6 2.09692 -0.00003 0.00000 0.00117 0.00091 2.09784 A7 2.07731 0.00001 0.00000 -0.00259 -0.00320 2.07411 A8 2.10542 -0.00002 0.00000 -0.00270 -0.00313 2.10228 A9 1.70322 -0.00004 0.00000 0.00147 0.00220 1.70542 A10 2.02364 0.00004 0.00000 -0.00226 -0.00137 2.02227 A11 1.73635 0.00001 0.00000 0.00126 0.00149 1.73784 A12 1.63973 -0.00005 0.00000 0.01566 0.01464 1.65438 A13 2.07687 0.00001 0.00000 0.00120 0.00042 2.07729 A14 2.10365 0.00000 0.00000 0.00866 0.00815 2.11180 A15 1.70649 -0.00003 0.00000 -0.02264 -0.02190 1.68459 A16 2.02322 0.00003 0.00000 0.00181 0.00270 2.02592 A17 1.73622 -0.00002 0.00000 -0.00002 0.00025 1.73647 A18 1.64278 -0.00005 0.00000 -0.00432 -0.00536 1.63742 A19 1.92342 0.00000 0.00000 -0.00096 -0.00085 1.92257 A20 1.88559 -0.00005 0.00000 0.00215 0.00227 1.88787 A21 1.96894 0.00005 0.00000 0.00005 -0.00032 1.96862 A22 1.83834 0.00002 0.00000 -0.00160 -0.00165 1.83669 A23 1.93689 -0.00001 0.00000 0.00063 0.00088 1.93777 A24 1.90523 -0.00001 0.00000 -0.00034 -0.00037 1.90486 A25 1.96893 0.00002 0.00000 -0.00027 -0.00058 1.96835 A26 1.88620 -0.00003 0.00000 -0.00085 -0.00077 1.88543 A27 1.92329 0.00000 0.00000 -0.00110 -0.00100 1.92229 A28 1.90498 0.00000 0.00000 0.00179 0.00174 1.90672 A29 1.93713 0.00000 0.00000 -0.00099 -0.00076 1.93637 A30 1.83786 0.00001 0.00000 0.00160 0.00155 1.83941 A31 1.86950 0.00000 0.00000 -0.01278 -0.01245 1.85705 A32 1.54843 -0.00003 0.00000 -0.01997 -0.02014 1.52829 A33 1.80308 -0.00022 0.00000 -0.03147 -0.02785 1.77522 A34 2.21733 0.00000 0.00000 0.01355 0.01427 2.23160 A35 1.90481 0.00007 0.00000 -0.00005 -0.00680 1.89801 A36 2.02131 0.00005 0.00000 0.02247 0.02500 2.04631 A37 1.86598 0.00002 0.00000 0.01468 0.01472 1.88070 A38 1.54367 -0.00001 0.00000 0.01596 0.01554 1.55920 A39 1.80269 -0.00016 0.00000 -0.02535 -0.02127 1.78142 A40 2.21986 -0.00002 0.00000 -0.00614 -0.00509 2.21476 A41 1.90592 0.00003 0.00000 -0.00975 -0.01536 1.89056 A42 2.02267 0.00006 0.00000 0.01179 0.01484 2.03752 A43 1.86369 -0.00028 0.00000 -0.01620 -0.03752 1.82617 A44 1.86400 -0.00026 0.00000 -0.01881 -0.04219 1.82181 A45 1.87726 0.00041 0.00000 -0.00691 -0.02539 1.85186 A46 1.91351 -0.00014 0.00000 -0.00159 0.00353 1.91704 A47 1.91822 -0.00018 0.00000 0.00515 0.00907 1.92728 A48 1.91447 -0.00014 0.00000 -0.00954 -0.00439 1.91008 A49 1.91825 -0.00017 0.00000 0.00501 0.00898 1.92723 A50 1.92163 0.00023 0.00000 0.00750 0.00722 1.92885 D1 -0.00002 0.00000 0.00000 0.00119 0.00121 0.00119 D2 -2.89877 0.00006 0.00000 0.00953 0.00985 -2.88892 D3 2.89758 -0.00004 0.00000 0.00319 0.00289 2.90046 D4 -0.00117 0.00001 0.00000 0.01153 0.01152 0.01036 D5 -0.09242 -0.00002 0.00000 0.01152 0.01158 -0.08084 D6 -2.79954 -0.00014 0.00000 -0.01913 -0.01949 -2.81904 D7 1.74729 -0.00006 0.00000 -0.00202 -0.00131 1.74598 D8 -2.98914 0.00002 0.00000 0.00952 0.00991 -2.97923 D9 0.58692 -0.00010 0.00000 -0.02113 -0.02116 0.56576 D10 -1.14943 -0.00002 0.00000 -0.00402 -0.00298 -1.15241 D11 2.98660 -0.00001 0.00000 0.00933 0.00895 2.99555 D12 -0.58250 0.00008 0.00000 -0.01117 -0.01119 -0.59370 D13 1.14861 0.00000 0.00000 0.00769 0.00678 1.15539 D14 0.08871 0.00004 0.00000 0.01781 0.01774 0.10645 D15 2.80279 0.00013 0.00000 -0.00268 -0.00239 2.80039 D16 -1.74928 0.00004 0.00000 0.01617 0.01558 -1.73370 D17 0.54948 -0.00008 0.00000 0.02205 0.02187 0.57134 D18 -1.55829 -0.00007 0.00000 0.02056 0.02057 -1.53771 D19 2.72527 -0.00007 0.00000 0.01971 0.01968 2.74495 D20 -3.00712 0.00001 0.00000 0.00209 0.00189 -3.00523 D21 1.16830 0.00001 0.00000 0.00059 0.00059 1.16890 D22 -0.83132 0.00002 0.00000 -0.00025 -0.00030 -0.83162 D23 -1.21727 0.00001 0.00000 0.01116 0.01085 -1.20641 D24 2.95815 0.00001 0.00000 0.00966 0.00956 2.96771 D25 0.95853 0.00002 0.00000 0.00881 0.00867 0.96720 D26 -0.99590 0.00001 0.00000 0.00586 0.00697 -0.98893 D27 3.04296 0.00003 0.00000 0.00349 0.00314 3.04610 D28 1.01387 -0.00002 0.00000 -0.01047 -0.01395 0.99992 D29 -3.11174 0.00000 0.00000 0.00784 0.00932 -3.10242 D30 0.92713 0.00003 0.00000 0.00547 0.00549 0.93262 D31 -1.10197 -0.00002 0.00000 -0.00849 -0.01160 -1.11357 D32 1.12695 -0.00003 0.00000 0.00646 0.00714 1.13409 D33 -1.11737 -0.00001 0.00000 0.00409 0.00331 -1.11407 D34 3.13672 -0.00005 0.00000 -0.00987 -0.01378 3.12294 D35 -2.73408 0.00007 0.00000 0.03127 0.03138 -2.70270 D36 1.54917 0.00007 0.00000 0.03248 0.03253 1.58170 D37 -0.55849 0.00009 0.00000 0.03140 0.03164 -0.52685 D38 0.82926 -0.00004 0.00000 0.00173 0.00176 0.83102 D39 -1.17068 -0.00004 0.00000 0.00294 0.00292 -1.16776 D40 3.00485 -0.00002 0.00000 0.00186 0.00203 3.00688 D41 -0.96193 0.00000 0.00000 0.00365 0.00375 -0.95818 D42 -2.96187 0.00000 0.00000 0.00486 0.00491 -2.95696 D43 1.21366 0.00002 0.00000 0.00378 0.00402 1.21767 D44 0.99224 0.00000 0.00000 0.01501 0.01394 1.00618 D45 -3.04680 -0.00001 0.00000 0.01921 0.01937 -3.02743 D46 -1.01788 0.00001 0.00000 0.03446 0.03827 -0.97961 D47 3.10850 -0.00001 0.00000 0.00996 0.00851 3.11701 D48 -0.93055 -0.00002 0.00000 0.01416 0.01394 -0.91660 D49 1.09838 0.00001 0.00000 0.02941 0.03284 1.13122 D50 -1.12996 0.00001 0.00000 0.01085 0.01012 -1.11984 D51 1.11418 0.00000 0.00000 0.01505 0.01556 1.12974 D52 -3.14008 0.00003 0.00000 0.03030 0.03445 -3.10563 D53 0.00529 -0.00001 0.00000 -0.03014 -0.03011 -0.02482 D54 2.10230 -0.00004 0.00000 -0.03016 -0.03026 2.07204 D55 -2.16292 -0.00002 0.00000 -0.02772 -0.02778 -2.19070 D56 2.17350 0.00002 0.00000 -0.03087 -0.03080 2.14271 D57 -2.01267 -0.00001 0.00000 -0.03089 -0.03094 -2.04362 D58 0.00529 0.00000 0.00000 -0.02846 -0.02846 -0.02317 D59 -2.09112 0.00003 0.00000 -0.03265 -0.03252 -2.12364 D60 0.00589 0.00000 0.00000 -0.03267 -0.03267 -0.02678 D61 2.02385 0.00001 0.00000 -0.03023 -0.03018 1.99366 D62 0.00214 0.00001 0.00000 -0.01214 -0.01214 -0.01001 D63 1.76931 0.00000 0.00000 0.01861 0.01861 1.78792 D64 -1.93720 0.00017 0.00000 0.01442 0.01237 -1.92483 D65 -1.77317 0.00004 0.00000 0.01887 0.01878 -1.75438 D66 -0.00600 0.00004 0.00000 0.04962 0.04954 0.04354 D67 2.57068 0.00021 0.00000 0.04543 0.04330 2.61398 D68 1.94313 -0.00021 0.00000 -0.05482 -0.05305 1.89008 D69 -2.57288 -0.00021 0.00000 -0.02408 -0.02230 -2.59518 D70 0.00380 -0.00005 0.00000 -0.02827 -0.02854 -0.02474 D71 2.05872 0.00003 0.00000 0.21113 0.20798 2.26670 D72 0.07403 0.00010 0.00000 0.24086 0.23760 0.31163 D73 -2.56466 -0.00009 0.00000 0.17861 0.17695 -2.38771 D74 -2.06096 0.00001 0.00000 -0.19681 -0.19424 -2.25520 D75 -0.08000 -0.00004 0.00000 -0.19637 -0.19365 -0.27365 D76 2.56769 0.00008 0.00000 -0.20551 -0.20509 2.36260 D77 0.12442 0.00013 0.00000 0.34237 0.34072 0.46514 D78 2.20518 0.00012 0.00000 0.32597 0.32279 2.52797 D79 -1.96354 0.00020 0.00000 0.33752 0.33997 -1.62357 D80 -0.12217 -0.00016 0.00000 -0.35910 -0.35732 -0.47949 D81 -2.20231 -0.00015 0.00000 -0.34777 -0.34462 -2.54693 D82 1.96577 -0.00023 0.00000 -0.35416 -0.35652 1.60925 Item Value Threshold Converged? Maximum Force 0.000523 0.000450 NO RMS Force 0.000108 0.000300 YES Maximum Displacement 0.639251 0.001800 NO RMS Displacement 0.093700 0.001200 NO Predicted change in Energy=-4.748715D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.617893 -2.125776 0.085700 2 1 0 2.169562 -2.667751 0.914427 3 6 0 2.607469 -0.715121 0.085359 4 1 0 2.152646 -0.178045 0.913441 5 6 0 2.900285 -0.055213 -1.095341 6 1 0 2.760949 1.023894 -1.142489 7 6 0 2.931040 -2.787398 -1.085266 8 1 0 2.793129 -3.866356 -1.135471 9 6 0 3.907488 -2.194358 -2.078708 10 1 0 3.706309 -2.584043 -3.085905 11 1 0 4.914653 -2.554114 -1.825715 12 6 0 3.904696 -0.635680 -2.071241 13 1 0 4.902299 -0.273120 -1.788232 14 1 0 3.725388 -0.238521 -3.079461 15 6 0 1.061261 -2.106370 -2.280967 16 6 0 1.078359 -0.723525 -2.278247 17 1 0 1.380626 -2.772408 -3.070525 18 1 0 1.383434 -0.075870 -3.089931 19 8 0 0.027708 -0.273008 -1.475621 20 8 0 0.027684 -2.541876 -1.460492 21 6 0 -0.812002 -1.404290 -1.316536 22 1 0 -1.252139 -1.401546 -0.317012 23 1 0 -1.604980 -1.408892 -2.089851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086980 0.000000 3 C 1.410694 2.166075 0.000000 4 H 2.166856 2.489764 1.086754 0.000000 5 C 2.400382 3.376163 1.383933 2.146918 0.000000 6 H 3.383687 4.267188 2.134324 2.457954 1.089087 7 C 1.380929 2.143113 2.401956 3.377788 2.732377 8 H 2.133445 2.455111 3.384550 4.267540 3.812861 9 C 2.520401 3.493328 2.925983 4.012224 2.560744 10 H 3.384337 4.286170 3.841515 4.919092 3.317681 11 H 3.018623 3.880310 3.515280 4.558219 3.291752 12 C 2.920384 4.006771 2.517941 3.491050 1.515969 13 H 3.487473 4.528408 2.995322 3.855991 2.129705 14 H 3.847924 4.926753 3.390129 4.291904 2.156648 15 C 2.832771 3.428414 3.150528 3.887647 2.999161 16 C 3.150352 3.894086 2.815116 3.411527 2.272735 17 H 3.451191 4.063645 3.961966 4.816505 3.686986 18 H 3.976259 4.834328 3.462566 4.077881 2.505924 19 O 3.546763 4.004330 3.047505 3.198749 2.905813 20 O 3.045166 3.200582 3.518804 3.967206 3.816893 21 C 3.775048 3.932334 3.759393 3.907123 3.956009 22 H 3.957757 3.850683 3.940768 3.821457 4.434077 23 H 4.804123 4.985737 4.791407 4.965330 4.808213 6 7 8 9 10 6 H 0.000000 7 C 3.815515 0.000000 8 H 4.890362 1.088895 0.000000 9 C 3.542345 1.513960 2.219700 0.000000 10 H 4.205685 2.155215 2.506475 1.098533 0.000000 11 H 4.231712 2.130118 2.588296 1.099004 1.746159 12 C 2.219217 2.559305 3.542388 1.558699 2.205679 13 H 2.585461 3.271333 4.217351 2.182930 2.907700 14 H 2.505134 3.332353 4.220117 2.204533 2.345609 15 C 3.739469 2.321546 2.721962 2.854761 2.805775 16 C 2.678532 3.019139 3.758159 3.194861 3.319632 17 H 4.475994 2.518980 2.633689 2.775405 2.333349 18 H 2.626701 3.710276 4.491652 3.446943 3.418581 19 O 3.043606 3.860553 4.547021 4.371269 4.633141 20 O 4.504063 2.937780 3.083435 3.944089 4.021943 21 C 4.323465 3.997103 4.369384 4.845482 4.993758 22 H 4.761203 4.473230 4.807219 5.509435 5.800972 23 H 5.086972 4.846127 5.127702 5.568158 5.530180 11 12 13 14 15 11 H 0.000000 12 C 2.181900 0.000000 13 H 2.281336 1.098525 0.000000 14 H 2.889326 1.098360 1.747452 0.000000 15 C 3.905939 3.208120 4.284527 3.350227 0.000000 16 C 4.274692 2.835269 3.881430 2.807835 1.382953 17 H 3.753205 3.454722 4.504764 3.452328 1.081204 18 H 4.495491 2.776306 3.757092 2.347618 2.209332 19 O 5.404464 3.939203 4.884605 4.030673 2.253448 20 O 4.900612 4.363235 5.386701 4.647528 1.389650 21 C 5.863099 4.838137 5.844252 5.005480 2.220846 22 H 6.452435 5.500620 6.427671 5.810295 3.115400 23 H 6.624720 5.563697 6.612536 5.546343 2.762579 16 17 18 19 20 16 C 0.000000 17 H 2.217428 0.000000 18 H 1.082293 2.696609 0.000000 19 O 1.396796 3.259003 2.117274 0.000000 20 O 2.253673 2.115609 3.251818 2.268918 0.000000 21 C 2.227508 3.123434 3.119225 1.417822 1.421232 22 H 3.120477 4.048771 4.048795 2.062518 2.060545 23 H 2.775883 3.425601 3.421656 2.081629 2.084547 21 22 23 21 C 0.000000 22 H 1.092143 0.000000 23 H 1.107633 1.807624 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 0.842972 -0.726977 1.452935 2 1 0 0.417046 -1.283984 2.283511 3 6 0 0.823303 0.683430 1.473498 4 1 0 0.383806 1.205300 2.319387 5 6 0 1.085030 1.362389 0.296305 6 1 0 0.937599 2.441082 0.268121 7 6 0 1.133899 -1.369379 0.265649 8 1 0 1.001957 -2.448419 0.202756 9 6 0 2.083738 -0.755293 -0.740719 10 1 0 1.862401 -1.131706 -1.748736 11 1 0 3.098698 -1.111744 -0.515754 12 6 0 2.070906 0.803057 -0.710353 13 1 0 3.072256 1.168329 -0.444585 14 1 0 1.866258 1.213552 -1.708355 15 6 0 -0.766849 -0.683960 -0.877563 16 6 0 -0.758752 0.698784 -0.854966 17 1 0 -0.461056 -1.336266 -1.683783 18 1 0 -0.476349 1.360225 -1.663733 19 8 0 -1.793921 1.130377 -0.022384 20 8 0 -1.778743 -1.138418 -0.040505 21 6 0 -2.622393 -0.008841 0.138965 22 1 0 -3.039835 -0.023620 1.148073 23 1 0 -3.432600 -0.007684 -0.616293 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9677548 0.9967233 0.9246304 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.5367885064 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.07D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise2\endo_IRC_frame46TSB3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999959 -0.008418 -0.000705 -0.003361 Ang= -1.04 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490082903 A.U. after 12 cycles NFock= 12 Conv=0.95D-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 0.000302882 0.000045757 0.000881987 2 1 -0.000061961 0.000001070 -0.000022535 3 6 0.000085775 0.000255991 -0.000217792 4 1 -0.000194947 -0.000021372 -0.000053000 5 6 0.000404837 0.000025347 0.000287342 6 1 -0.000098989 -0.000059336 -0.000182757 7 6 -0.000540542 -0.000423480 -0.000770512 8 1 0.000312906 -0.000034798 0.000041386 9 6 0.000260658 0.000462373 -0.000004481 10 1 -0.000062348 0.000116194 0.000101373 11 1 -0.000143494 -0.000000351 0.000049898 12 6 -0.000602983 -0.000334981 -0.000027256 13 1 -0.000047749 -0.000024414 0.000104969 14 1 0.000004398 -0.000105901 0.000059524 15 6 0.004079088 -0.001395634 -0.000068606 16 6 0.000361851 0.001503847 -0.001077318 17 1 -0.000187683 0.000069366 -0.000250632 18 1 0.000173457 0.000090405 0.000129656 19 8 -0.002677395 0.001824692 -0.001085540 20 8 -0.005541061 -0.001420203 -0.001272671 21 6 0.001502927 -0.000636442 0.002690312 22 1 0.000639593 0.000270361 0.000531622 23 1 0.002030777 -0.000208492 0.000155029 ------------------------------------------------------------------- Cartesian Forces: Max 0.005541061 RMS 0.001119731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002880138 RMS 0.000510029 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03889 0.00024 0.00176 0.00264 0.00416 Eigenvalues --- 0.01344 0.01441 0.01498 0.01599 0.02301 Eigenvalues --- 0.02368 0.02528 0.02832 0.03217 0.03485 Eigenvalues --- 0.03606 0.04080 0.04362 0.04639 0.05188 Eigenvalues --- 0.05188 0.05472 0.07197 0.07202 0.07503 Eigenvalues --- 0.07547 0.07930 0.08523 0.09186 0.09371 Eigenvalues --- 0.09511 0.09997 0.10656 0.10955 0.11803 Eigenvalues --- 0.11869 0.12558 0.14558 0.18553 0.18961 Eigenvalues --- 0.22736 0.25276 0.25517 0.25888 0.28463 Eigenvalues --- 0.28656 0.29880 0.30408 0.31508 0.31805 Eigenvalues --- 0.31909 0.32729 0.33950 0.35264 0.35270 Eigenvalues --- 0.35971 0.36062 0.36957 0.38790 0.39044 Eigenvalues --- 0.41451 0.41526 0.43839 Eigenvectors required to have negative eigenvalues: R8 R11 D67 D69 D76 1 -0.56321 -0.56047 -0.17540 0.17441 -0.15616 D73 R17 D9 D12 D17 1 0.15409 0.12359 0.11776 -0.11775 0.11207 RFO step: Lambda0=8.059960908D-06 Lambda=-1.34213316D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05146276 RMS(Int)= 0.00316849 Iteration 2 RMS(Cart)= 0.00385768 RMS(Int)= 0.00103610 Iteration 3 RMS(Cart)= 0.00000497 RMS(Int)= 0.00103609 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00103609 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05409 0.00001 0.00000 0.00021 0.00021 2.05431 R2 2.66582 0.00045 0.00000 0.00227 0.00199 2.66781 R3 2.60958 0.00078 0.00000 0.00365 0.00353 2.61311 R4 2.05367 0.00003 0.00000 0.00064 0.00064 2.05431 R5 2.61525 0.00003 0.00000 -0.00209 -0.00224 2.61301 R6 2.05808 -0.00004 0.00000 -0.00038 -0.00038 2.05770 R7 2.86477 -0.00031 0.00000 -0.00291 -0.00265 2.86212 R8 4.29485 -0.00025 0.00000 0.05257 0.05250 4.34735 R9 2.05771 -0.00001 0.00000 0.00004 0.00004 2.05775 R10 2.86097 -0.00002 0.00000 0.00093 0.00115 2.86212 R11 4.38709 -0.00020 0.00000 -0.02971 -0.02984 4.35724 R12 2.07593 -0.00012 0.00000 -0.00034 -0.00034 2.07559 R13 2.07682 -0.00012 0.00000 -0.00057 -0.00057 2.07625 R14 2.94551 -0.00020 0.00000 -0.00291 -0.00229 2.94322 R15 2.07591 -0.00002 0.00000 0.00043 0.00043 2.07634 R16 2.07560 -0.00009 0.00000 -0.00025 -0.00025 2.07535 R17 2.61340 0.00184 0.00000 0.00124 0.00111 2.61451 R18 2.04318 0.00009 0.00000 0.00019 0.00019 2.04337 R19 2.62606 0.00288 0.00000 0.00809 0.00792 2.63398 R20 2.04524 0.00001 0.00000 -0.00166 -0.00166 2.04357 R21 2.63956 0.00127 0.00000 -0.00655 -0.00624 2.63332 R22 2.67929 0.00001 0.00000 0.00642 0.00644 2.68573 R23 2.68574 -0.00090 0.00000 -0.00123 -0.00158 2.68416 R24 2.06385 0.00023 0.00000 0.00324 0.00324 2.06709 R25 2.09312 -0.00156 0.00000 -0.00687 -0.00687 2.08625 A1 2.08947 0.00008 0.00000 0.00091 0.00078 2.09026 A2 2.09570 0.00004 0.00000 0.00068 0.00059 2.09629 A3 2.07210 -0.00013 0.00000 -0.00298 -0.00280 2.06930 A4 2.09105 -0.00007 0.00000 -0.00083 -0.00094 2.09011 A5 2.06629 0.00015 0.00000 0.00233 0.00249 2.06878 A6 2.09784 -0.00007 0.00000 -0.00085 -0.00093 2.09691 A7 2.07411 0.00009 0.00000 0.00353 0.00331 2.07742 A8 2.10228 -0.00016 0.00000 0.00227 0.00210 2.10438 A9 1.70542 0.00019 0.00000 -0.00508 -0.00483 1.70059 A10 2.02227 0.00010 0.00000 0.00125 0.00150 2.02377 A11 1.73784 -0.00017 0.00000 -0.00292 -0.00285 1.73499 A12 1.65438 -0.00011 0.00000 -0.00831 -0.00863 1.64575 A13 2.07729 0.00012 0.00000 0.00060 0.00031 2.07761 A14 2.11180 -0.00028 0.00000 -0.00434 -0.00450 2.10731 A15 1.68459 0.00013 0.00000 0.01305 0.01329 1.69788 A16 2.02592 0.00013 0.00000 -0.00298 -0.00270 2.02322 A17 1.73647 0.00008 0.00000 0.00060 0.00068 1.73716 A18 1.63742 -0.00011 0.00000 0.00308 0.00274 1.64017 A19 1.92257 -0.00004 0.00000 -0.00039 -0.00035 1.92222 A20 1.88787 -0.00009 0.00000 -0.00134 -0.00130 1.88656 A21 1.96862 0.00013 0.00000 0.00082 0.00070 1.96932 A22 1.83669 0.00006 0.00000 0.00121 0.00119 1.83788 A23 1.93777 -0.00005 0.00000 -0.00103 -0.00096 1.93681 A24 1.90486 -0.00002 0.00000 0.00076 0.00075 1.90561 A25 1.96835 0.00033 0.00000 0.00127 0.00121 1.96956 A26 1.88543 -0.00017 0.00000 -0.00078 -0.00076 1.88467 A27 1.92229 -0.00004 0.00000 0.00130 0.00132 1.92361 A28 1.90672 -0.00012 0.00000 -0.00132 -0.00135 1.90537 A29 1.93637 -0.00012 0.00000 0.00007 0.00013 1.93650 A30 1.83941 0.00009 0.00000 -0.00074 -0.00075 1.83866 A31 1.85705 -0.00002 0.00000 0.01025 0.01038 1.86743 A32 1.52829 0.00033 0.00000 0.01542 0.01539 1.54368 A33 1.77522 0.00043 0.00000 0.01424 0.01522 1.79045 A34 2.23160 -0.00023 0.00000 -0.00993 -0.00981 2.22179 A35 1.89801 -0.00030 0.00000 0.00562 0.00341 1.90142 A36 2.04631 0.00019 0.00000 -0.01612 -0.01535 2.03096 A37 1.88070 -0.00018 0.00000 -0.01172 -0.01174 1.86896 A38 1.55920 0.00020 0.00000 -0.01167 -0.01182 1.54738 A39 1.78142 -0.00007 0.00000 0.00316 0.00452 1.78594 A40 2.21476 -0.00014 0.00000 0.00517 0.00545 2.22021 A41 1.89056 0.00016 0.00000 0.01351 0.01174 1.90230 A42 2.03752 0.00000 0.00000 -0.00747 -0.00666 2.03086 A43 1.82617 -0.00054 0.00000 0.02943 0.02292 1.84909 A44 1.82181 -0.00064 0.00000 0.03549 0.02796 1.84977 A45 1.85186 0.00217 0.00000 0.02756 0.02191 1.87377 A46 1.91704 -0.00031 0.00000 -0.00523 -0.00388 1.91316 A47 1.92728 -0.00134 0.00000 -0.01322 -0.01186 1.91543 A48 1.91008 -0.00003 0.00000 0.00341 0.00481 1.91489 A49 1.92723 -0.00155 0.00000 -0.01419 -0.01279 1.91444 A50 1.92885 0.00108 0.00000 0.00254 0.00241 1.93126 D1 0.00119 -0.00001 0.00000 -0.00258 -0.00257 -0.00138 D2 -2.88892 -0.00005 0.00000 -0.00531 -0.00521 -2.89413 D3 2.90046 -0.00007 0.00000 -0.00886 -0.00896 2.89151 D4 0.01036 -0.00010 0.00000 -0.01160 -0.01160 -0.00124 D5 -0.08084 -0.00016 0.00000 -0.01343 -0.01342 -0.09426 D6 -2.81904 -0.00007 0.00000 0.00620 0.00610 -2.81294 D7 1.74598 0.00004 0.00000 -0.00470 -0.00447 1.74151 D8 -2.97923 -0.00011 0.00000 -0.00715 -0.00704 -2.98626 D9 0.56576 -0.00002 0.00000 0.01248 0.01248 0.57824 D10 -1.15241 0.00009 0.00000 0.00158 0.00191 -1.15050 D11 2.99555 0.00006 0.00000 -0.00705 -0.00717 2.98838 D12 -0.59370 0.00017 0.00000 0.01090 0.01090 -0.58280 D13 1.15539 0.00012 0.00000 -0.00155 -0.00182 1.15357 D14 0.10645 0.00003 0.00000 -0.00980 -0.00983 0.09663 D15 2.80039 0.00014 0.00000 0.00815 0.00825 2.80864 D16 -1.73370 0.00009 0.00000 -0.00430 -0.00448 -1.73818 D17 0.57134 -0.00007 0.00000 -0.01160 -0.01165 0.55969 D18 -1.53771 -0.00001 0.00000 -0.01021 -0.01020 -1.54791 D19 2.74495 -0.00001 0.00000 -0.00958 -0.00958 2.73537 D20 -3.00523 0.00004 0.00000 0.00640 0.00633 -2.99890 D21 1.16890 0.00010 0.00000 0.00779 0.00778 1.17668 D22 -0.83162 0.00010 0.00000 0.00841 0.00840 -0.82322 D23 -1.20641 -0.00019 0.00000 -0.00094 -0.00106 -1.20747 D24 2.96771 -0.00013 0.00000 0.00044 0.00040 2.96811 D25 0.96720 -0.00013 0.00000 0.00107 0.00101 0.96821 D26 -0.98893 -0.00001 0.00000 -0.00444 -0.00409 -0.99302 D27 3.04610 0.00011 0.00000 -0.00248 -0.00265 3.04345 D28 0.99992 0.00007 0.00000 0.00762 0.00655 1.00647 D29 -3.10242 -0.00011 0.00000 -0.00596 -0.00548 -3.10790 D30 0.93262 0.00001 0.00000 -0.00400 -0.00405 0.92857 D31 -1.11357 -0.00004 0.00000 0.00610 0.00515 -1.10842 D32 1.13409 -0.00016 0.00000 -0.00479 -0.00455 1.12953 D33 -1.11407 -0.00004 0.00000 -0.00283 -0.00311 -1.11718 D34 3.12294 -0.00009 0.00000 0.00727 0.00608 3.12902 D35 -2.70270 0.00000 0.00000 -0.01270 -0.01266 -2.71536 D36 1.58170 -0.00001 0.00000 -0.01319 -0.01317 1.56853 D37 -0.52685 0.00000 0.00000 -0.01374 -0.01367 -0.54051 D38 0.83102 0.00008 0.00000 0.00559 0.00559 0.83661 D39 -1.16776 0.00008 0.00000 0.00510 0.00509 -1.16267 D40 3.00688 0.00008 0.00000 0.00454 0.00459 3.01146 D41 -0.95818 0.00003 0.00000 0.00386 0.00390 -0.95429 D42 -2.95696 0.00003 0.00000 0.00337 0.00339 -2.95357 D43 1.21767 0.00003 0.00000 0.00281 0.00289 1.22056 D44 1.00618 -0.00009 0.00000 -0.00660 -0.00695 0.99922 D45 -3.02743 -0.00023 0.00000 -0.00993 -0.00984 -3.03727 D46 -0.97961 0.00006 0.00000 -0.02232 -0.02106 -1.00067 D47 3.11701 0.00008 0.00000 -0.00240 -0.00289 3.11411 D48 -0.91660 -0.00006 0.00000 -0.00573 -0.00578 -0.92238 D49 1.13122 0.00024 0.00000 -0.01812 -0.01700 1.11422 D50 -1.11984 0.00020 0.00000 -0.00467 -0.00494 -1.12478 D51 1.12974 0.00006 0.00000 -0.00801 -0.00782 1.12192 D52 -3.10563 0.00035 0.00000 -0.02040 -0.01904 -3.12467 D53 -0.02482 0.00005 0.00000 0.01254 0.01254 -0.01227 D54 2.07204 -0.00003 0.00000 0.01147 0.01143 2.08348 D55 -2.19070 -0.00006 0.00000 0.00983 0.00980 -2.18090 D56 2.14271 0.00006 0.00000 0.01185 0.01187 2.15458 D57 -2.04362 -0.00002 0.00000 0.01078 0.01076 -2.03286 D58 -0.02317 -0.00005 0.00000 0.00913 0.00913 -0.01404 D59 -2.12364 0.00009 0.00000 0.01318 0.01322 -2.11042 D60 -0.02678 0.00001 0.00000 0.01210 0.01211 -0.01467 D61 1.99366 -0.00001 0.00000 0.01046 0.01047 2.00414 D62 -0.01001 -0.00002 0.00000 0.00624 0.00624 -0.00376 D63 1.78792 0.00003 0.00000 -0.01678 -0.01688 1.77104 D64 -1.92483 0.00008 0.00000 0.00188 0.00124 -1.92359 D65 -1.75438 -0.00034 0.00000 -0.01871 -0.01868 -1.77306 D66 0.04354 -0.00029 0.00000 -0.04173 -0.04180 0.00174 D67 2.61398 -0.00024 0.00000 -0.02307 -0.02368 2.59030 D68 1.89008 0.00034 0.00000 0.02957 0.03003 1.92012 D69 -2.59518 0.00038 0.00000 0.00655 0.00691 -2.58827 D70 -0.02474 0.00043 0.00000 0.02521 0.02503 0.00029 D71 2.26670 -0.00135 0.00000 -0.11470 -0.11551 2.15119 D72 0.31163 -0.00142 0.00000 -0.13458 -0.13543 0.17620 D73 -2.38771 -0.00071 0.00000 -0.09329 -0.09376 -2.48147 D74 -2.25520 0.00101 0.00000 0.10318 0.10374 -2.15146 D75 -0.27365 0.00083 0.00000 0.09660 0.09713 -0.17652 D76 2.36260 0.00081 0.00000 0.11690 0.11670 2.47930 D77 0.46514 -0.00097 0.00000 -0.18093 -0.18116 0.28398 D78 2.52797 0.00006 0.00000 -0.16407 -0.16496 2.36301 D79 -1.62357 0.00032 0.00000 -0.17308 -0.17220 -1.79577 D80 -0.47949 0.00132 0.00000 0.19528 0.19561 -0.28388 D81 -2.54693 0.00049 0.00000 0.18431 0.18513 -2.36180 D82 1.60925 0.00016 0.00000 0.18807 0.18724 1.79650 Item Value Threshold Converged? Maximum Force 0.002880 0.000450 NO RMS Force 0.000510 0.000300 NO Maximum Displacement 0.336606 0.001800 NO RMS Displacement 0.051200 0.001200 NO Predicted change in Energy=-8.590032D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.581519 -2.121966 0.077564 2 1 0 2.116501 -2.662481 0.898156 3 6 0 2.577159 -0.710226 0.076587 4 1 0 2.107632 -0.171600 0.895855 5 6 0 2.898955 -0.049568 -1.094722 6 1 0 2.759500 1.029016 -1.148406 7 6 0 2.905864 -2.782913 -1.092938 8 1 0 2.771048 -3.862181 -1.145280 9 6 0 3.908772 -2.193154 -2.062615 10 1 0 3.730319 -2.581988 -3.074220 11 1 0 4.907343 -2.557044 -1.784064 12 6 0 3.911530 -0.635683 -2.056528 13 1 0 4.907289 -0.277804 -1.760487 14 1 0 3.748673 -0.238708 -3.067461 15 6 0 1.077064 -2.109479 -2.325202 16 6 0 1.078447 -0.725945 -2.327870 17 1 0 1.406427 -2.766588 -3.118263 18 1 0 1.408163 -0.073855 -3.125063 19 8 0 0.010924 -0.269860 -1.557024 20 8 0 0.007818 -2.559405 -1.552495 21 6 0 -0.784894 -1.413522 -1.276657 22 1 0 -1.074015 -1.410068 -0.221704 23 1 0 -1.678282 -1.414366 -1.925247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087093 0.000000 3 C 1.411746 2.167598 0.000000 4 H 2.167509 2.490898 1.087095 0.000000 5 C 2.402052 3.378034 1.382746 2.145573 0.000000 6 H 3.385759 4.269545 2.135139 2.458743 1.088885 7 C 1.382797 2.145241 2.402471 3.378080 2.733354 8 H 2.135326 2.458322 3.386055 4.269278 3.815093 9 C 2.519332 3.492660 2.923774 4.010403 2.559592 10 H 3.386016 4.288434 3.841986 4.919815 3.320050 11 H 3.010716 3.872238 3.507494 4.550900 3.285765 12 C 2.921012 4.007518 2.517197 3.490843 1.514566 13 H 3.491213 4.532501 2.998555 3.860766 2.128083 14 H 3.847089 4.925930 3.388187 4.290151 2.156269 15 C 2.834929 3.431658 3.158605 3.897776 3.012740 16 C 3.161362 3.903200 2.833337 3.429129 2.300520 17 H 3.465500 4.080033 3.975714 4.831024 3.701966 18 H 3.978485 4.836220 3.467288 4.082474 2.518995 19 O 3.565127 4.023183 3.073788 3.228384 2.933083 20 O 3.077724 3.234635 3.560180 4.013135 3.855842 21 C 3.697100 3.835076 3.691788 3.824773 3.932457 22 H 3.736214 3.605831 3.729589 3.592440 4.289244 23 H 4.760027 4.891807 4.755200 4.882236 4.848045 6 7 8 9 10 6 H 0.000000 7 C 3.815140 0.000000 8 H 4.891211 1.088914 0.000000 9 C 3.541043 1.514566 2.218460 0.000000 10 H 4.206019 2.155360 2.505973 1.098354 0.000000 11 H 4.228134 2.129458 2.583637 1.098704 1.746571 12 C 2.218802 2.559387 3.541377 1.557486 2.203778 13 H 2.587550 3.275193 4.217791 2.181028 2.901795 14 H 2.503669 3.328971 4.216644 2.203454 2.343362 15 C 3.750412 2.305753 2.708091 2.845087 2.797152 16 C 2.701289 3.015895 3.754915 3.199032 3.321801 17 H 4.485281 2.520023 2.637266 2.775779 2.331629 18 H 2.636211 3.702922 4.486469 3.445761 3.418439 19 O 3.067363 3.861539 4.548910 4.375831 4.634838 20 O 4.540022 2.942757 3.081962 3.951178 4.021589 21 C 4.306410 3.940899 4.319482 4.822454 4.998370 22 H 4.637213 4.299208 4.652995 5.369390 5.708930 23 H 5.125183 4.855929 5.137770 5.642743 5.651234 11 12 13 14 15 11 H 0.000000 12 C 2.181171 0.000000 13 H 2.279362 1.098750 0.000000 14 H 2.892112 1.098225 1.747026 0.000000 15 C 3.894122 3.206004 4.283055 3.344881 0.000000 16 C 4.278913 2.847479 3.896509 2.813273 1.383538 17 H 3.752387 3.455948 4.504845 3.446574 1.081303 18 H 4.495416 2.779256 3.761322 2.347015 2.212052 19 O 5.409037 3.949438 4.900597 4.031520 2.260741 20 O 4.904995 4.381064 5.408676 4.655615 1.393842 21 C 5.828094 4.823861 5.824508 5.014020 2.247375 22 H 6.287541 5.368604 6.279002 5.720904 3.088854 23 H 6.685514 5.645315 6.684957 5.669097 2.869682 16 17 18 19 20 16 C 0.000000 17 H 2.212807 0.000000 18 H 1.081412 2.692742 0.000000 19 O 1.393492 3.258610 2.109370 0.000000 20 O 2.260316 2.109659 3.257591 2.289551 0.000000 21 C 2.247187 3.166100 3.165567 1.421230 1.420397 22 H 3.088211 4.047566 4.046748 2.064036 2.064544 23 H 2.869770 3.573124 3.572488 2.073378 2.071953 21 22 23 21 C 0.000000 22 H 1.093860 0.000000 23 H 1.103997 1.807544 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 0.819013 -0.707818 1.466819 2 1 0 0.379047 -1.249668 2.300245 3 6 0 0.813801 0.703919 1.467798 4 1 0 0.368660 1.241207 2.301431 5 6 0 1.100054 1.366270 0.288249 6 1 0 0.958427 2.444834 0.240152 7 6 0 1.108609 -1.367070 0.286291 8 1 0 0.972919 -2.446354 0.236606 9 6 0 2.081738 -0.775452 -0.712168 10 1 0 1.873353 -1.163106 -1.718489 11 1 0 3.088402 -1.139075 -0.464061 12 6 0 2.083768 0.782012 -0.704152 13 1 0 3.087722 1.140133 -0.437546 14 1 0 1.890532 1.180175 -1.709251 15 6 0 -0.756602 -0.693204 -0.889884 16 6 0 -0.756107 0.690334 -0.890803 17 1 0 -0.450709 -1.349095 -1.693285 18 1 0 -0.450749 1.343645 -1.696652 19 8 0 -1.800377 1.144771 -0.087803 20 8 0 -1.802010 -1.144779 -0.086143 21 6 0 -2.586791 0.000258 0.214748 22 1 0 -2.844249 0.002187 1.277876 23 1 0 -3.499166 -0.000315 -0.406847 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9515178 0.9975231 0.9262761 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.8481353568 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise2\endo_IRC_frame46TSB3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 0.006622 0.001191 0.002593 Ang= 0.83 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490576005 A.U. after 12 cycles NFock= 12 Conv=0.73D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005972 0.000023907 -0.000210454 2 1 0.000008147 0.000003631 0.000014405 3 6 -0.000105755 -0.000080065 -0.000016041 4 1 0.000006625 -0.000006713 0.000004457 5 6 0.000043583 -0.000025660 0.000089120 6 1 -0.000021614 0.000009890 0.000028007 7 6 -0.000092592 0.000114911 0.000125130 8 1 -0.000033296 -0.000000664 0.000048734 9 6 -0.000011599 -0.000068285 0.000003498 10 1 0.000027910 -0.000012875 -0.000016622 11 1 0.000007410 -0.000006352 0.000012216 12 6 0.000055915 0.000049471 -0.000000565 13 1 0.000005448 0.000008329 -0.000053494 14 1 -0.000033123 0.000018601 -0.000014417 15 6 -0.001078583 0.000316028 0.000326945 16 6 -0.000474076 -0.000294627 0.000196191 17 1 0.000024016 0.000008606 0.000024793 18 1 0.000083744 -0.000000535 0.000057043 19 8 0.000519349 -0.000336792 0.000129310 20 8 0.001223702 -0.000045133 0.000160724 21 6 0.000181614 0.000324767 -0.001020654 22 1 0.000146475 -0.000085334 -0.000110361 23 1 -0.000489271 0.000084892 0.000222035 ------------------------------------------------------------------- Cartesian Forces: Max 0.001223702 RMS 0.000277312 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000960416 RMS 0.000134179 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03891 0.00025 0.00187 0.00357 0.00442 Eigenvalues --- 0.01344 0.01442 0.01498 0.01600 0.02302 Eigenvalues --- 0.02374 0.02529 0.02833 0.03217 0.03491 Eigenvalues --- 0.03607 0.04080 0.04362 0.04642 0.05189 Eigenvalues --- 0.05189 0.05473 0.07199 0.07203 0.07503 Eigenvalues --- 0.07548 0.07940 0.08524 0.09194 0.09446 Eigenvalues --- 0.09532 0.10092 0.10657 0.10962 0.11803 Eigenvalues --- 0.11868 0.12635 0.14565 0.18602 0.18982 Eigenvalues --- 0.23144 0.25512 0.25794 0.25891 0.28657 Eigenvalues --- 0.29199 0.29885 0.30411 0.31510 0.31910 Eigenvalues --- 0.31973 0.32739 0.33961 0.35268 0.35272 Eigenvalues --- 0.35972 0.36063 0.37269 0.38792 0.39083 Eigenvalues --- 0.41533 0.41597 0.43843 Eigenvectors required to have negative eigenvalues: R8 R11 D69 D67 D76 1 0.56347 0.56021 -0.17473 0.17431 0.15671 D73 R17 D12 D9 D17 1 -0.15568 -0.12392 0.11799 -0.11732 -0.11242 RFO step: Lambda0=4.844333663D-07 Lambda=-2.05746946D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00835364 RMS(Int)= 0.00004681 Iteration 2 RMS(Cart)= 0.00005666 RMS(Int)= 0.00001477 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001477 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05431 0.00001 0.00000 -0.00004 -0.00004 2.05427 R2 2.66781 -0.00011 0.00000 -0.00060 -0.00059 2.66723 R3 2.61311 -0.00018 0.00000 0.00063 0.00063 2.61374 R4 2.05431 0.00000 0.00000 0.00003 0.00003 2.05434 R5 2.61301 -0.00003 0.00000 -0.00059 -0.00058 2.61243 R6 2.05770 0.00001 0.00000 0.00005 0.00005 2.05775 R7 2.86212 0.00002 0.00000 -0.00040 -0.00040 2.86171 R8 4.34735 -0.00002 0.00000 0.01311 0.01311 4.36046 R9 2.05775 0.00000 0.00000 0.00005 0.00005 2.05780 R10 2.86212 0.00001 0.00000 0.00071 0.00071 2.86282 R11 4.35724 -0.00005 0.00000 -0.01943 -0.01943 4.33781 R12 2.07559 0.00001 0.00000 -0.00016 -0.00016 2.07543 R13 2.07625 0.00001 0.00000 -0.00005 -0.00005 2.07620 R14 2.94322 0.00002 0.00000 0.00032 0.00032 2.94354 R15 2.07634 -0.00001 0.00000 0.00005 0.00005 2.07638 R16 2.07535 0.00002 0.00000 0.00032 0.00032 2.07566 R17 2.61451 -0.00031 0.00000 -0.00035 -0.00036 2.61415 R18 2.04337 -0.00002 0.00000 0.00042 0.00042 2.04379 R19 2.63398 -0.00096 0.00000 -0.00080 -0.00080 2.63318 R20 2.04357 -0.00002 0.00000 -0.00033 -0.00033 2.04324 R21 2.63332 -0.00064 0.00000 -0.00341 -0.00342 2.62990 R22 2.68573 -0.00032 0.00000 -0.00075 -0.00075 2.68498 R23 2.68416 0.00009 0.00000 0.00003 0.00003 2.68420 R24 2.06709 -0.00015 0.00000 -0.00048 -0.00048 2.06661 R25 2.08625 0.00027 0.00000 0.00094 0.00094 2.08720 A1 2.09026 -0.00002 0.00000 0.00024 0.00024 2.09050 A2 2.09629 -0.00001 0.00000 0.00086 0.00086 2.09715 A3 2.06930 0.00003 0.00000 -0.00118 -0.00119 2.06812 A4 2.09011 0.00000 0.00000 -0.00002 -0.00002 2.09009 A5 2.06878 -0.00003 0.00000 0.00094 0.00093 2.06970 A6 2.09691 0.00002 0.00000 -0.00055 -0.00055 2.09636 A7 2.07742 -0.00002 0.00000 -0.00006 -0.00006 2.07735 A8 2.10438 0.00005 0.00000 0.00342 0.00337 2.10776 A9 1.70059 -0.00008 0.00000 -0.00433 -0.00431 1.69627 A10 2.02377 -0.00002 0.00000 0.00023 0.00024 2.02400 A11 1.73499 0.00002 0.00000 0.00084 0.00085 1.73583 A12 1.64575 0.00003 0.00000 -0.00499 -0.00499 1.64076 A13 2.07761 -0.00002 0.00000 -0.00086 -0.00087 2.07674 A14 2.10731 0.00004 0.00000 -0.00318 -0.00323 2.10408 A15 1.69788 -0.00005 0.00000 0.00394 0.00395 1.70183 A16 2.02322 -0.00002 0.00000 0.00014 0.00014 2.02336 A17 1.73716 0.00000 0.00000 -0.00102 -0.00102 1.73614 A18 1.64017 0.00005 0.00000 0.00650 0.00650 1.64666 A19 1.92222 0.00000 0.00000 0.00082 0.00085 1.92306 A20 1.88656 0.00001 0.00000 -0.00145 -0.00142 1.88514 A21 1.96932 -0.00002 0.00000 -0.00001 -0.00008 1.96924 A22 1.83788 -0.00001 0.00000 0.00087 0.00086 1.83874 A23 1.93681 0.00001 0.00000 -0.00033 -0.00031 1.93650 A24 1.90561 0.00001 0.00000 0.00011 0.00014 1.90575 A25 1.96956 -0.00006 0.00000 -0.00044 -0.00052 1.96905 A26 1.88467 0.00003 0.00000 0.00207 0.00209 1.88676 A27 1.92361 0.00001 0.00000 -0.00105 -0.00103 1.92258 A28 1.90537 0.00002 0.00000 -0.00006 -0.00004 1.90533 A29 1.93650 0.00003 0.00000 0.00043 0.00045 1.93695 A30 1.83866 -0.00002 0.00000 -0.00091 -0.00092 1.83774 A31 1.86743 -0.00001 0.00000 0.00381 0.00379 1.87122 A32 1.54368 0.00002 0.00000 0.00597 0.00598 1.54967 A33 1.79045 -0.00026 0.00000 -0.00371 -0.00369 1.78675 A34 2.22179 -0.00002 0.00000 -0.00332 -0.00335 2.21845 A35 1.90142 0.00019 0.00000 -0.00030 -0.00030 1.90111 A36 2.03096 -0.00007 0.00000 -0.00008 -0.00008 2.03088 A37 1.86896 0.00004 0.00000 -0.00352 -0.00354 1.86542 A38 1.54738 -0.00001 0.00000 -0.00638 -0.00636 1.54102 A39 1.78594 -0.00017 0.00000 -0.00009 -0.00008 1.78586 A40 2.22021 0.00002 0.00000 0.00299 0.00296 2.22317 A41 1.90230 0.00005 0.00000 0.00032 0.00030 1.90260 A42 2.03086 0.00000 0.00000 0.00241 0.00240 2.03325 A43 1.84909 -0.00012 0.00000 -0.00134 -0.00137 1.84772 A44 1.84977 -0.00018 0.00000 -0.00161 -0.00163 1.84815 A45 1.87377 -0.00003 0.00000 -0.00067 -0.00069 1.87308 A46 1.91316 -0.00014 0.00000 -0.00182 -0.00182 1.91134 A47 1.91543 0.00025 0.00000 0.00272 0.00272 1.91814 A48 1.91489 -0.00027 0.00000 -0.00210 -0.00210 1.91280 A49 1.91444 0.00037 0.00000 0.00364 0.00364 1.91808 A50 1.93126 -0.00018 0.00000 -0.00173 -0.00172 1.92954 D1 -0.00138 -0.00001 0.00000 0.00114 0.00114 -0.00025 D2 -2.89413 -0.00002 0.00000 -0.00040 -0.00040 -2.89453 D3 2.89151 0.00000 0.00000 0.00090 0.00090 2.89241 D4 -0.00124 -0.00001 0.00000 -0.00064 -0.00064 -0.00188 D5 -0.09426 0.00001 0.00000 -0.00343 -0.00343 -0.09769 D6 -2.81294 0.00001 0.00000 0.00697 0.00696 -2.80599 D7 1.74151 -0.00003 0.00000 -0.00247 -0.00246 1.73905 D8 -2.98626 0.00001 0.00000 -0.00310 -0.00310 -2.98937 D9 0.57824 0.00000 0.00000 0.00730 0.00728 0.58552 D10 -1.15050 -0.00003 0.00000 -0.00214 -0.00213 -1.15263 D11 2.98838 -0.00002 0.00000 -0.00375 -0.00375 2.98463 D12 -0.58280 0.00001 0.00000 0.00571 0.00573 -0.57707 D13 1.15357 0.00001 0.00000 -0.00209 -0.00210 1.15147 D14 0.09663 -0.00002 0.00000 -0.00537 -0.00537 0.09126 D15 2.80864 0.00000 0.00000 0.00409 0.00411 2.81274 D16 -1.73818 0.00000 0.00000 -0.00371 -0.00372 -1.74190 D17 0.55969 -0.00003 0.00000 -0.01831 -0.01832 0.54137 D18 -1.54791 -0.00003 0.00000 -0.01937 -0.01938 -1.56729 D19 2.73537 -0.00003 0.00000 -0.01888 -0.01889 2.71648 D20 -2.99890 0.00000 0.00000 -0.00923 -0.00922 -3.00812 D21 1.17668 -0.00001 0.00000 -0.01029 -0.01028 1.16640 D22 -0.82322 -0.00001 0.00000 -0.00979 -0.00980 -0.83302 D23 -1.20747 0.00003 0.00000 -0.01080 -0.01079 -1.21826 D24 2.96811 0.00003 0.00000 -0.01186 -0.01185 2.95626 D25 0.96821 0.00003 0.00000 -0.01137 -0.01137 0.95684 D26 -0.99302 0.00000 0.00000 -0.00683 -0.00682 -0.99984 D27 3.04345 -0.00003 0.00000 -0.00687 -0.00688 3.03658 D28 1.00647 -0.00001 0.00000 -0.00786 -0.00786 0.99860 D29 -3.10790 0.00003 0.00000 -0.00580 -0.00580 -3.11370 D30 0.92857 0.00000 0.00000 -0.00584 -0.00585 0.92272 D31 -1.10842 0.00003 0.00000 -0.00683 -0.00684 -1.11525 D32 1.12953 0.00004 0.00000 -0.00506 -0.00506 1.12447 D33 -1.11718 0.00002 0.00000 -0.00510 -0.00512 -1.12229 D34 3.12902 0.00004 0.00000 -0.00609 -0.00610 3.12292 D35 -2.71536 0.00000 0.00000 -0.01989 -0.01988 -2.73524 D36 1.56853 0.00001 0.00000 -0.02056 -0.02056 1.54797 D37 -0.54051 0.00000 0.00000 -0.01970 -0.01970 -0.56022 D38 0.83661 0.00000 0.00000 -0.00960 -0.00960 0.82702 D39 -1.16267 0.00001 0.00000 -0.01027 -0.01027 -1.17295 D40 3.01146 0.00000 0.00000 -0.00941 -0.00942 3.00204 D41 -0.95429 -0.00001 0.00000 -0.01182 -0.01182 -0.96611 D42 -2.95357 -0.00001 0.00000 -0.01248 -0.01250 -2.96607 D43 1.22056 -0.00002 0.00000 -0.01163 -0.01164 1.20892 D44 0.99922 0.00004 0.00000 -0.00646 -0.00647 0.99275 D45 -3.03727 0.00002 0.00000 -0.00700 -0.00699 -3.04425 D46 -1.00067 -0.00006 0.00000 -0.00597 -0.00597 -1.00664 D47 3.11411 0.00000 0.00000 -0.00654 -0.00655 3.10756 D48 -0.92238 -0.00001 0.00000 -0.00708 -0.00706 -0.92944 D49 1.11422 -0.00010 0.00000 -0.00605 -0.00605 1.10817 D50 -1.12478 -0.00001 0.00000 -0.00511 -0.00511 -1.12989 D51 1.12192 -0.00002 0.00000 -0.00564 -0.00562 1.11629 D52 -3.12467 -0.00011 0.00000 -0.00462 -0.00461 -3.12927 D53 -0.01227 0.00001 0.00000 0.02352 0.02352 0.01125 D54 2.08348 0.00002 0.00000 0.02581 0.02580 2.10928 D55 -2.18090 0.00003 0.00000 0.02491 0.02491 -2.15598 D56 2.15458 0.00001 0.00000 0.02434 0.02433 2.17891 D57 -2.03286 0.00002 0.00000 0.02663 0.02662 -2.00624 D58 -0.01404 0.00002 0.00000 0.02573 0.02573 0.01168 D59 -2.11042 0.00000 0.00000 0.02527 0.02528 -2.08515 D60 -0.01467 0.00002 0.00000 0.02756 0.02756 0.01289 D61 2.00414 0.00002 0.00000 0.02666 0.02667 2.03081 D62 -0.00376 -0.00001 0.00000 0.00787 0.00787 0.00411 D63 1.77104 0.00002 0.00000 -0.00223 -0.00224 1.76880 D64 -1.92359 0.00015 0.00000 0.00952 0.00952 -1.91407 D65 -1.77306 -0.00002 0.00000 -0.00177 -0.00175 -1.77481 D66 0.00174 0.00001 0.00000 -0.01187 -0.01187 -0.01013 D67 2.59030 0.00013 0.00000 -0.00013 -0.00011 2.59019 D68 1.92012 -0.00023 0.00000 0.00529 0.00530 1.92542 D69 -2.58827 -0.00020 0.00000 -0.00480 -0.00481 -2.59308 D70 0.00029 -0.00007 0.00000 0.00694 0.00694 0.00724 D71 2.15119 0.00016 0.00000 0.00339 0.00337 2.15456 D72 0.17620 0.00021 0.00000 0.00095 0.00095 0.17715 D73 -2.48147 0.00003 0.00000 0.00830 0.00831 -2.47316 D74 -2.15146 -0.00012 0.00000 -0.00809 -0.00807 -2.15953 D75 -0.17652 -0.00014 0.00000 -0.01198 -0.01198 -0.18850 D76 2.47930 -0.00002 0.00000 -0.00136 -0.00136 2.47794 D77 0.28398 0.00025 0.00000 0.01255 0.01255 0.29653 D78 2.36301 -0.00017 0.00000 0.00863 0.00863 2.37164 D79 -1.79577 -0.00032 0.00000 0.00706 0.00706 -1.78871 D80 -0.28388 -0.00029 0.00000 -0.00833 -0.00833 -0.29222 D81 -2.36180 0.00005 0.00000 -0.00459 -0.00459 -2.36639 D82 1.79650 0.00020 0.00000 -0.00344 -0.00344 1.79306 Item Value Threshold Converged? Maximum Force 0.000960 0.000450 NO RMS Force 0.000134 0.000300 YES Maximum Displacement 0.041719 0.001800 NO RMS Displacement 0.008354 0.001200 NO Predicted change in Energy=-1.017692D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.577450 -2.120547 0.076543 2 1 0 2.109893 -2.659538 0.896667 3 6 0 2.581179 -0.709117 0.077160 4 1 0 2.116144 -0.168746 0.897861 5 6 0 2.906310 -0.048013 -1.092612 6 1 0 2.769405 1.030977 -1.145217 7 6 0 2.897334 -2.780737 -1.096009 8 1 0 2.759066 -3.859570 -1.148822 9 6 0 3.910473 -2.194843 -2.057944 10 1 0 3.745842 -2.590552 -3.069136 11 1 0 4.905996 -2.554384 -1.763406 12 6 0 3.909222 -0.637196 -2.062300 13 1 0 4.908100 -0.274846 -1.782564 14 1 0 3.732156 -0.246912 -3.073632 15 6 0 1.079924 -2.106277 -2.325362 16 6 0 1.075455 -0.722935 -2.324198 17 1 0 1.407856 -2.757047 -3.124521 18 1 0 1.405945 -0.064804 -3.115851 19 8 0 0.012380 -0.273679 -1.546493 20 8 0 0.012298 -2.562324 -1.554769 21 6 0 -0.784382 -1.419214 -1.278763 22 1 0 -1.077494 -1.422150 -0.225174 23 1 0 -1.676793 -1.416936 -1.929541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087072 0.000000 3 C 1.411436 2.167451 0.000000 4 H 2.167232 2.490800 1.087110 0.000000 5 C 2.402180 3.378102 1.382438 2.144975 0.000000 6 H 3.385506 4.268975 2.134845 2.457693 1.088912 7 C 1.383132 2.146046 2.401643 3.377614 2.732741 8 H 2.135112 2.458766 3.385267 4.269010 3.814814 9 C 2.517639 3.491097 2.921143 4.007677 2.559119 10 H 3.388412 4.290534 3.846481 4.925253 3.328058 11 H 2.999292 3.860731 3.492487 4.533970 3.275760 12 C 2.923798 4.010354 2.519159 3.492439 1.514354 13 H 3.506397 4.549176 3.010270 3.871816 2.129473 14 H 3.842845 4.920954 3.386130 4.288399 2.155465 15 C 2.830536 3.427595 3.158787 3.900890 3.015263 16 C 3.157984 3.898008 2.834416 3.431009 2.307456 17 H 3.466972 4.083176 3.977621 4.835342 3.703092 18 H 3.973649 4.829958 3.462894 4.077385 2.518903 19 O 3.553132 4.007607 3.069948 3.226716 2.937986 20 O 3.071864 3.227831 3.563245 4.021290 3.861432 21 C 3.691969 3.827235 3.697265 3.835937 3.941580 22 H 3.733284 3.598485 3.739747 3.609924 4.302487 23 H 4.755841 4.885745 4.760061 4.892703 4.855845 6 7 8 9 10 6 H 0.000000 7 C 3.814178 0.000000 8 H 4.890559 1.088938 0.000000 9 C 3.541331 1.514940 2.218909 0.000000 10 H 4.215491 2.156238 2.504343 1.098270 0.000000 11 H 4.219240 2.128704 2.586606 1.098676 1.747053 12 C 2.218789 2.559767 3.541326 1.557653 2.203636 13 H 2.585615 3.285427 4.227318 2.181165 2.892854 14 H 2.505729 3.320872 4.207505 2.204054 2.343684 15 C 3.753592 2.295470 2.697740 2.844533 2.809776 16 C 2.708444 3.010355 3.748938 3.205422 3.342737 17 H 4.485598 2.516737 2.635283 2.777904 2.344561 18 H 2.634987 3.698688 4.483346 3.453823 3.443356 19 O 3.076416 3.848536 4.534428 4.375795 4.650277 20 O 4.547657 2.929436 3.064698 3.947657 4.029076 21 C 4.318643 3.929653 4.304445 4.821866 5.010030 22 H 4.654347 4.289914 4.638247 5.369908 5.719951 23 H 5.135768 4.845344 5.123752 5.642621 5.664011 11 12 13 14 15 11 H 0.000000 12 C 2.181399 0.000000 13 H 2.279619 1.098775 0.000000 14 H 2.901554 1.098393 1.746563 0.000000 15 C 3.892997 3.198802 4.278283 3.324378 0.000000 16 C 4.282725 2.847136 3.896578 2.801127 1.383350 17 H 3.759081 3.446580 4.495985 3.421365 1.081525 18 H 4.503051 2.775608 3.753247 2.333710 2.213318 19 O 5.403345 3.947604 4.901408 4.021145 2.259358 20 O 4.898150 4.376040 5.408634 4.637394 1.393419 21 C 5.822705 4.822386 5.828186 4.999497 2.245676 22 H 6.280944 5.372013 6.290398 5.712060 3.087599 23 H 6.682402 5.641736 6.684818 5.651074 2.869033 16 17 18 19 20 16 C 0.000000 17 H 2.211022 0.000000 18 H 1.081238 2.692258 0.000000 19 O 1.391683 3.256477 2.109156 0.000000 20 O 2.259574 2.109412 3.258349 2.288660 0.000000 21 C 2.244267 3.162678 3.163362 1.420831 1.420415 22 H 3.087068 4.045383 4.045476 2.062206 2.062878 23 H 2.865704 3.569164 3.569155 2.075348 2.074945 21 22 23 21 C 0.000000 22 H 1.093605 0.000000 23 H 1.104497 1.806669 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 0.811869 -0.699410 1.469918 2 1 0 0.367553 -1.233896 2.305761 3 6 0 0.818016 0.712000 1.464087 4 1 0 0.378075 1.256861 2.295583 5 6 0 1.109959 1.367307 0.282361 6 1 0 0.973413 2.446302 0.228930 7 6 0 1.096238 -1.365384 0.291501 8 1 0 0.954651 -2.444186 0.247595 9 6 0 2.081839 -0.785624 -0.702235 10 1 0 1.887065 -1.185517 -1.706399 11 1 0 3.084928 -1.145677 -0.435285 12 6 0 2.083112 0.771988 -0.713548 13 1 0 3.090351 1.133745 -0.464734 14 1 0 1.877242 1.158101 -1.721021 15 6 0 -0.755160 -0.693061 -0.887266 16 6 0 -0.757239 0.690279 -0.892185 17 1 0 -0.451821 -1.347972 -1.692731 18 1 0 -0.448896 1.344282 -1.696101 19 8 0 -1.796374 1.144930 -0.085790 20 8 0 -1.800592 -1.143725 -0.083780 21 6 0 -2.586923 0.002057 0.210238 22 1 0 -2.849136 0.004336 1.271940 23 1 0 -3.497959 0.003081 -0.414203 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9528192 0.9986343 0.9271498 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.0804420669 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise2\endo_IRC_frame46TSB3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002540 0.000164 0.001058 Ang= 0.32 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490582815 A.U. after 11 cycles NFock= 11 Conv=0.37D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000057835 -0.000050291 -0.000105965 2 1 -0.000044209 0.000009377 -0.000022084 3 6 0.000058160 -0.000020014 0.000107548 4 1 0.000011226 0.000004378 0.000001147 5 6 -0.000156352 0.000082446 -0.000105367 6 1 0.000063519 0.000012541 0.000043946 7 6 0.000144566 0.000057365 0.000126390 8 1 -0.000043306 0.000008393 -0.000020687 9 6 -0.000132870 -0.000036553 -0.000006284 10 1 -0.000008441 -0.000000385 -0.000009500 11 1 0.000009601 -0.000000603 -0.000009624 12 6 0.000107335 -0.000028304 -0.000011083 13 1 -0.000019372 0.000009454 0.000006778 14 1 0.000001755 -0.000009181 0.000013161 15 6 -0.000292348 -0.000028130 -0.000329688 16 6 0.000452321 -0.000046718 0.000067865 17 1 0.000054995 -0.000014700 0.000044318 18 1 -0.000034017 -0.000034476 -0.000065978 19 8 -0.000313760 0.000016225 0.000074279 20 8 0.000250591 0.000070210 0.000128949 21 6 -0.000067974 0.000014630 0.000080621 22 1 -0.000020691 -0.000034125 0.000020581 23 1 0.000037106 0.000018460 -0.000029322 ------------------------------------------------------------------- Cartesian Forces: Max 0.000452321 RMS 0.000106422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000301905 RMS 0.000039511 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03893 0.00029 0.00240 0.00365 0.00452 Eigenvalues --- 0.01344 0.01443 0.01500 0.01601 0.02302 Eigenvalues --- 0.02375 0.02529 0.02834 0.03216 0.03509 Eigenvalues --- 0.03609 0.04080 0.04362 0.04647 0.05188 Eigenvalues --- 0.05190 0.05473 0.07200 0.07202 0.07503 Eigenvalues --- 0.07547 0.07943 0.08524 0.09194 0.09445 Eigenvalues --- 0.09540 0.10109 0.10658 0.10961 0.11803 Eigenvalues --- 0.11868 0.12636 0.14565 0.18600 0.18980 Eigenvalues --- 0.23131 0.25513 0.25789 0.25892 0.28657 Eigenvalues --- 0.29188 0.29885 0.30411 0.31510 0.31910 Eigenvalues --- 0.31971 0.32742 0.33963 0.35268 0.35272 Eigenvalues --- 0.35972 0.36064 0.37274 0.38792 0.39085 Eigenvalues --- 0.41535 0.41595 0.43843 Eigenvectors required to have negative eigenvalues: R8 R11 D69 D67 D76 1 0.56393 0.55966 -0.17519 0.17402 0.15654 D73 R17 D12 D9 D17 1 -0.15573 -0.12386 0.11843 -0.11685 -0.11260 RFO step: Lambda0=3.567597016D-10 Lambda=-7.87968982D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00292182 RMS(Int)= 0.00001109 Iteration 2 RMS(Cart)= 0.00000830 RMS(Int)= 0.00000722 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000722 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05427 0.00000 0.00000 0.00008 0.00008 2.05434 R2 2.66723 0.00001 0.00000 0.00006 0.00005 2.66728 R3 2.61374 -0.00007 0.00000 -0.00115 -0.00115 2.61259 R4 2.05434 0.00000 0.00000 -0.00010 -0.00010 2.05424 R5 2.61243 0.00006 0.00000 0.00111 0.00111 2.61354 R6 2.05775 0.00000 0.00000 0.00010 0.00010 2.05785 R7 2.86171 0.00005 0.00000 0.00070 0.00070 2.86241 R8 4.36046 0.00000 0.00000 -0.01609 -0.01609 4.34437 R9 2.05780 0.00000 0.00000 -0.00011 -0.00011 2.05769 R10 2.86282 -0.00006 0.00000 -0.00077 -0.00076 2.86206 R11 4.33781 -0.00004 0.00000 0.01565 0.01565 4.35346 R12 2.07543 0.00001 0.00000 -0.00007 -0.00007 2.07536 R13 2.07620 0.00001 0.00000 0.00021 0.00021 2.07640 R14 2.94354 0.00002 0.00000 -0.00002 -0.00001 2.94353 R15 2.07638 -0.00001 0.00000 -0.00021 -0.00021 2.07617 R16 2.07566 -0.00002 0.00000 0.00002 0.00002 2.07568 R17 2.61415 -0.00004 0.00000 0.00003 0.00004 2.61419 R18 2.04379 -0.00001 0.00000 -0.00038 -0.00038 2.04340 R19 2.63318 -0.00008 0.00000 -0.00168 -0.00168 2.63150 R20 2.04324 0.00002 0.00000 0.00040 0.00040 2.04365 R21 2.62990 0.00030 0.00000 0.00293 0.00293 2.63283 R22 2.68498 -0.00001 0.00000 -0.00088 -0.00088 2.68410 R23 2.68420 0.00004 0.00000 0.00079 0.00078 2.68498 R24 2.06661 0.00002 0.00000 0.00006 0.00006 2.06667 R25 2.08720 -0.00001 0.00000 -0.00008 -0.00008 2.08711 A1 2.09050 -0.00002 0.00000 -0.00031 -0.00031 2.09019 A2 2.09715 -0.00001 0.00000 -0.00015 -0.00015 2.09700 A3 2.06812 0.00003 0.00000 0.00088 0.00088 2.06900 A4 2.09009 0.00002 0.00000 0.00022 0.00021 2.09031 A5 2.06970 -0.00002 0.00000 -0.00085 -0.00085 2.06885 A6 2.09636 0.00000 0.00000 -0.00002 -0.00002 2.09634 A7 2.07735 0.00000 0.00000 -0.00082 -0.00083 2.07652 A8 2.10776 -0.00002 0.00000 -0.00050 -0.00051 2.10725 A9 1.69627 -0.00002 0.00000 0.00284 0.00285 1.69912 A10 2.02400 0.00002 0.00000 -0.00107 -0.00107 2.02293 A11 1.73583 0.00005 0.00000 0.00162 0.00163 1.73746 A12 1.64076 -0.00001 0.00000 0.00137 0.00137 1.64213 A13 2.07674 -0.00001 0.00000 0.00079 0.00078 2.07752 A14 2.10408 0.00003 0.00000 0.00067 0.00066 2.10474 A15 1.70183 -0.00001 0.00000 -0.00338 -0.00338 1.69846 A16 2.02336 0.00000 0.00000 0.00109 0.00109 2.02445 A17 1.73614 -0.00003 0.00000 -0.00131 -0.00131 1.73483 A18 1.64666 0.00000 0.00000 -0.00132 -0.00132 1.64534 A19 1.92306 0.00000 0.00000 0.00056 0.00056 1.92363 A20 1.88514 -0.00001 0.00000 -0.00030 -0.00030 1.88483 A21 1.96924 0.00002 0.00000 0.00021 0.00021 1.96944 A22 1.83874 0.00000 0.00000 -0.00020 -0.00020 1.83854 A23 1.93650 0.00000 0.00000 0.00012 0.00012 1.93662 A24 1.90575 -0.00001 0.00000 -0.00045 -0.00045 1.90530 A25 1.96905 -0.00002 0.00000 -0.00017 -0.00017 1.96888 A26 1.88676 0.00000 0.00000 0.00029 0.00028 1.88705 A27 1.92258 0.00000 0.00000 -0.00061 -0.00061 1.92197 A28 1.90533 0.00002 0.00000 0.00053 0.00053 1.90587 A29 1.93695 0.00000 0.00000 -0.00019 -0.00019 1.93676 A30 1.83774 0.00000 0.00000 0.00022 0.00022 1.83795 A31 1.87122 0.00000 0.00000 -0.00414 -0.00415 1.86708 A32 1.54967 -0.00001 0.00000 -0.00443 -0.00442 1.54525 A33 1.78675 -0.00009 0.00000 -0.00351 -0.00351 1.78324 A34 2.21845 0.00002 0.00000 0.00347 0.00344 2.22188 A35 1.90111 0.00002 0.00000 0.00144 0.00142 1.90253 A36 2.03088 0.00001 0.00000 0.00172 0.00168 2.03257 A37 1.86542 0.00002 0.00000 0.00419 0.00419 1.86961 A38 1.54102 0.00004 0.00000 0.00519 0.00520 1.54622 A39 1.78586 0.00002 0.00000 0.00223 0.00223 1.78809 A40 2.22317 -0.00003 0.00000 -0.00312 -0.00316 2.22001 A41 1.90260 -0.00005 0.00000 -0.00170 -0.00171 1.90089 A42 2.03325 0.00005 0.00000 -0.00141 -0.00145 2.03181 A43 1.84772 -0.00001 0.00000 0.00060 0.00061 1.84832 A44 1.84815 0.00009 0.00000 -0.00047 -0.00047 1.84768 A45 1.87308 -0.00004 0.00000 -0.00014 -0.00015 1.87293 A46 1.91134 0.00003 0.00000 0.00138 0.00139 1.91273 A47 1.91814 -0.00001 0.00000 -0.00042 -0.00042 1.91772 A48 1.91280 0.00001 0.00000 -0.00085 -0.00084 1.91195 A49 1.91808 -0.00001 0.00000 -0.00040 -0.00040 1.91768 A50 1.92954 0.00002 0.00000 0.00041 0.00041 1.92995 D1 -0.00025 0.00001 0.00000 0.00199 0.00199 0.00174 D2 -2.89453 0.00003 0.00000 0.00492 0.00492 -2.88961 D3 2.89241 0.00002 0.00000 0.00387 0.00387 2.89628 D4 -0.00188 0.00004 0.00000 0.00680 0.00680 0.00492 D5 -0.09769 0.00001 0.00000 0.00419 0.00419 -0.09350 D6 -2.80599 -0.00003 0.00000 -0.00270 -0.00270 -2.80868 D7 1.73905 -0.00003 0.00000 0.00081 0.00081 1.73986 D8 -2.98937 0.00000 0.00000 0.00232 0.00232 -2.98704 D9 0.58552 -0.00004 0.00000 -0.00456 -0.00456 0.58096 D10 -1.15263 -0.00003 0.00000 -0.00106 -0.00106 -1.15369 D11 2.98463 0.00000 0.00000 0.00262 0.00262 2.98725 D12 -0.57707 -0.00001 0.00000 -0.00408 -0.00407 -0.58115 D13 1.15147 -0.00004 0.00000 -0.00079 -0.00079 1.15068 D14 0.09126 0.00002 0.00000 0.00553 0.00552 0.09678 D15 2.81274 0.00001 0.00000 -0.00117 -0.00117 2.81157 D16 -1.74190 -0.00002 0.00000 0.00211 0.00211 -1.73979 D17 0.54137 0.00000 0.00000 -0.00073 -0.00073 0.54065 D18 -1.56729 -0.00001 0.00000 -0.00148 -0.00148 -1.56877 D19 2.71648 -0.00001 0.00000 -0.00157 -0.00157 2.71490 D20 -3.00812 -0.00002 0.00000 -0.00718 -0.00718 -3.01530 D21 1.16640 -0.00003 0.00000 -0.00794 -0.00793 1.15847 D22 -0.83302 -0.00003 0.00000 -0.00803 -0.00802 -0.84104 D23 -1.21826 0.00003 0.00000 -0.00484 -0.00484 -1.22310 D24 2.95626 0.00002 0.00000 -0.00559 -0.00559 2.95066 D25 0.95684 0.00002 0.00000 -0.00568 -0.00568 0.95116 D26 -0.99984 0.00000 0.00000 -0.00163 -0.00163 -1.00147 D27 3.03658 0.00002 0.00000 -0.00106 -0.00107 3.03551 D28 0.99860 -0.00004 0.00000 -0.00097 -0.00097 0.99763 D29 -3.11370 0.00000 0.00000 -0.00195 -0.00195 -3.11565 D30 0.92272 0.00002 0.00000 -0.00138 -0.00138 0.92133 D31 -1.11525 -0.00004 0.00000 -0.00129 -0.00129 -1.11654 D32 1.12447 -0.00002 0.00000 -0.00142 -0.00142 1.12305 D33 -1.12229 0.00000 0.00000 -0.00085 -0.00086 -1.12315 D34 3.12292 -0.00006 0.00000 -0.00076 -0.00076 3.12216 D35 -2.73524 0.00002 0.00000 -0.00103 -0.00103 -2.73627 D36 1.54797 0.00002 0.00000 -0.00092 -0.00092 1.54705 D37 -0.56022 0.00003 0.00000 -0.00028 -0.00028 -0.56050 D38 0.82702 -0.00002 0.00000 -0.00764 -0.00764 0.81938 D39 -1.17295 -0.00002 0.00000 -0.00754 -0.00754 -1.18048 D40 3.00204 -0.00001 0.00000 -0.00689 -0.00689 2.99515 D41 -0.96611 0.00001 0.00000 -0.00569 -0.00569 -0.97180 D42 -2.96607 0.00001 0.00000 -0.00559 -0.00558 -2.97166 D43 1.20892 0.00002 0.00000 -0.00494 -0.00494 1.20398 D44 0.99275 0.00000 0.00000 -0.00144 -0.00143 0.99132 D45 -3.04425 0.00002 0.00000 -0.00032 -0.00032 -3.04457 D46 -1.00664 0.00002 0.00000 0.00010 0.00009 -1.00654 D47 3.10756 -0.00002 0.00000 -0.00188 -0.00187 3.10569 D48 -0.92944 0.00000 0.00000 -0.00076 -0.00076 -0.93020 D49 1.10817 0.00000 0.00000 -0.00034 -0.00035 1.10783 D50 -1.12989 -0.00003 0.00000 -0.00128 -0.00127 -1.13116 D51 1.11629 0.00000 0.00000 -0.00017 -0.00016 1.11613 D52 -3.12927 0.00000 0.00000 0.00025 0.00025 -3.12902 D53 0.01125 -0.00002 0.00000 0.00250 0.00250 0.01375 D54 2.10928 -0.00002 0.00000 0.00312 0.00312 2.11240 D55 -2.15598 -0.00001 0.00000 0.00358 0.00358 -2.15240 D56 2.17891 -0.00001 0.00000 0.00350 0.00350 2.18241 D57 -2.00624 -0.00001 0.00000 0.00411 0.00411 -2.00212 D58 0.01168 0.00000 0.00000 0.00458 0.00458 0.01626 D59 -2.08515 -0.00001 0.00000 0.00306 0.00306 -2.08209 D60 0.01289 -0.00001 0.00000 0.00368 0.00368 0.01657 D61 2.03081 0.00000 0.00000 0.00414 0.00414 2.03495 D62 0.00411 0.00001 0.00000 0.00182 0.00182 0.00593 D63 1.76880 0.00006 0.00000 0.01085 0.01084 1.77963 D64 -1.91407 0.00000 0.00000 -0.00197 -0.00197 -1.91604 D65 -1.77481 0.00002 0.00000 0.00959 0.00961 -1.76521 D66 -0.01013 0.00007 0.00000 0.01862 0.01862 0.00849 D67 2.59019 0.00001 0.00000 0.00580 0.00582 2.59601 D68 1.92542 -0.00009 0.00000 -0.00355 -0.00355 1.92187 D69 -2.59308 -0.00004 0.00000 0.00548 0.00546 -2.58762 D70 0.00724 -0.00010 0.00000 -0.00734 -0.00734 -0.00010 D71 2.15456 0.00004 0.00000 0.00053 0.00053 2.15509 D72 0.17715 0.00008 0.00000 0.00628 0.00629 0.18343 D73 -2.47316 -0.00002 0.00000 -0.00592 -0.00591 -2.47907 D74 -2.15953 0.00006 0.00000 0.00003 0.00003 -2.15950 D75 -0.18850 0.00008 0.00000 0.00513 0.00513 -0.18337 D76 2.47794 0.00000 0.00000 -0.00670 -0.00671 2.47123 D77 0.29653 -0.00004 0.00000 -0.00120 -0.00120 0.29533 D78 2.37164 -0.00003 0.00000 -0.00153 -0.00153 2.37011 D79 -1.78871 0.00000 0.00000 -0.00040 -0.00040 -1.78910 D80 -0.29222 -0.00004 0.00000 -0.00308 -0.00307 -0.29529 D81 -2.36639 -0.00006 0.00000 -0.00418 -0.00418 -2.37057 D82 1.79306 -0.00008 0.00000 -0.00389 -0.00389 1.78917 Item Value Threshold Converged? Maximum Force 0.000302 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.011190 0.001800 NO RMS Displacement 0.002922 0.001200 NO Predicted change in Energy=-3.949176D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.576793 -2.121835 0.076106 2 1 0 2.107387 -2.660553 0.895406 3 6 0 2.581107 -0.710379 0.077062 4 1 0 2.116483 -0.169836 0.897815 5 6 0 2.903216 -0.049870 -1.094576 6 1 0 2.768863 1.029565 -1.145707 7 6 0 2.900486 -2.782669 -1.094317 8 1 0 2.759946 -3.861083 -1.148512 9 6 0 3.912847 -2.196076 -2.056009 10 1 0 3.751763 -2.594897 -3.066511 11 1 0 4.909105 -2.551529 -1.758605 12 6 0 3.907045 -0.638462 -2.064255 13 1 0 4.905066 -0.271992 -1.787280 14 1 0 3.726571 -0.251425 -3.076245 15 6 0 1.077722 -2.103243 -2.328488 16 6 0 1.078056 -0.719893 -2.321355 17 1 0 1.409419 -2.754559 -3.125370 18 1 0 1.403822 -0.062065 -3.115505 19 8 0 0.012476 -0.272048 -1.543485 20 8 0 0.013143 -2.560505 -1.556006 21 6 0 -0.784026 -1.417707 -1.277997 22 1 0 -1.077810 -1.423977 -0.224578 23 1 0 -1.675723 -1.414349 -1.929673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087112 0.000000 3 C 1.411463 2.167320 0.000000 4 H 2.167346 2.490734 1.087058 0.000000 5 C 2.402101 3.377727 1.383027 2.145452 0.000000 6 H 3.385415 4.268566 2.134905 2.457670 1.088965 7 C 1.382523 2.145441 2.401775 3.377891 2.732801 8 H 2.134998 2.458599 3.385403 4.269286 3.814286 9 C 2.517234 3.490884 2.920757 4.007199 2.559279 10 H 3.388272 4.290113 3.847584 4.926555 3.329523 11 H 2.998413 3.860737 3.489854 4.530757 3.274572 12 C 2.924229 4.010887 2.519628 3.492790 1.514724 13 H 3.509271 4.552916 3.011435 3.872514 2.129925 14 H 3.841580 4.919315 3.386159 4.288612 2.155353 15 C 2.833661 3.429912 3.160208 3.902066 3.011862 16 C 3.155864 3.895284 2.830488 3.426945 2.298941 17 H 3.465913 4.081990 3.975815 4.833917 3.697418 18 H 3.975537 4.830585 3.463928 4.077528 2.516442 19 O 3.552536 4.005221 3.068579 3.224475 2.933814 20 O 3.070590 3.225723 3.561505 4.020022 3.855999 21 C 3.691137 3.824737 3.696027 3.834617 3.937051 22 H 3.732766 3.595687 3.740038 3.610560 4.300423 23 H 4.754742 4.883238 4.758483 4.891250 4.850348 6 7 8 9 10 6 H 0.000000 7 C 3.814852 0.000000 8 H 4.890657 1.088882 0.000000 9 C 3.541484 1.514535 2.219229 0.000000 10 H 4.218093 2.156266 2.503128 1.098235 0.000000 11 H 4.216694 2.128205 2.589601 1.098784 1.746980 12 C 2.218446 2.559603 3.541145 1.557647 2.203695 13 H 2.582447 3.286646 4.229792 2.181471 2.891787 14 H 2.507014 3.319285 4.204777 2.203917 2.343628 15 C 3.751455 2.303751 2.704112 2.849701 2.817250 16 C 2.702143 3.013623 3.751186 3.207112 3.349569 17 H 4.481824 2.519772 2.637478 2.778954 2.348517 18 H 2.633456 3.704982 4.487836 3.460020 3.454051 19 O 3.074100 3.852995 4.537154 4.379207 4.658058 20 O 4.544330 2.932450 3.066347 3.948481 4.032380 21 C 4.316208 3.933508 4.306575 4.824082 5.015769 22 H 4.654593 4.292939 4.639128 5.371864 5.724719 23 H 5.132412 4.848897 5.125610 5.644392 5.669541 11 12 13 14 15 11 H 0.000000 12 C 2.181140 0.000000 13 H 2.279721 1.098664 0.000000 14 H 2.902592 1.098404 1.746627 0.000000 15 C 3.899388 3.196948 4.277260 3.317344 0.000000 16 C 4.283517 2.841815 3.889969 2.793556 1.383369 17 H 3.762589 3.441216 4.491456 3.411347 1.081322 18 H 4.508394 2.775515 3.750595 2.330785 2.211820 19 O 5.405487 3.946280 4.898661 4.017994 2.259259 20 O 4.900161 4.372075 5.405710 4.629527 1.392532 21 C 5.824798 4.819914 5.825616 4.993935 2.244904 22 H 6.282337 5.371240 6.289985 5.708674 3.087743 23 H 6.684490 5.638032 6.680722 5.643739 2.866197 16 17 18 19 20 16 C 0.000000 17 H 2.212715 0.000000 18 H 1.081450 2.692518 0.000000 19 O 1.393236 3.258323 2.109783 0.000000 20 O 2.260012 2.109538 3.257028 2.288491 0.000000 21 C 2.245637 3.164042 3.162417 1.420363 1.420828 22 H 3.088683 4.046152 4.046080 2.062809 2.062661 23 H 2.866876 3.569868 3.566296 2.074610 2.074986 21 22 23 21 C 0.000000 22 H 1.093636 0.000000 23 H 1.104453 1.806914 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 0.811916 -0.703422 1.467729 2 1 0 0.366457 -1.240796 2.301160 3 6 0 0.815955 0.708035 1.466123 4 1 0 0.375089 1.249922 2.299004 5 6 0 1.103988 1.366565 0.284540 6 1 0 0.967985 2.445887 0.235443 7 6 0 1.101848 -1.366230 0.289598 8 1 0 0.960033 -2.444759 0.241343 9 6 0 2.085917 -0.781139 -0.701912 10 1 0 1.895832 -1.181736 -1.706656 11 1 0 3.090417 -1.135913 -0.432761 12 6 0 2.079548 0.776458 -0.712678 13 1 0 3.085067 1.143570 -0.465245 14 1 0 1.869871 1.161711 -1.719707 15 6 0 -0.755908 -0.689241 -0.892643 16 6 0 -0.755663 0.694120 -0.887912 17 1 0 -0.447201 -1.341882 -1.697637 18 1 0 -0.453084 1.350625 -1.692264 19 8 0 -1.798453 1.143138 -0.080398 20 8 0 -1.797661 -1.145337 -0.088980 21 6 0 -2.586720 -0.002189 0.209937 22 1 0 -2.849989 -0.006682 1.271403 23 1 0 -3.496847 -0.000105 -0.415746 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9529167 0.9988521 0.9273268 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1005397761 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise2\endo_IRC_frame46TSB3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001577 0.000133 -0.000802 Ang= -0.20 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490583364 A.U. after 9 cycles NFock= 9 Conv=0.59D-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 -0.000033146 0.000032098 0.000110721 2 1 0.000000646 0.000007168 -0.000006166 3 6 0.000007539 0.000034269 -0.000135963 4 1 0.000003663 0.000005820 0.000008749 5 6 0.000045284 -0.000018270 0.000126387 6 1 -0.000045187 -0.000010412 -0.000019054 7 6 -0.000038145 -0.000021079 -0.000100923 8 1 0.000045101 -0.000012746 0.000029011 9 6 0.000063478 -0.000007395 0.000010918 10 1 -0.000040623 0.000004062 -0.000004758 11 1 -0.000002200 -0.000009435 -0.000044843 12 6 -0.000060589 -0.000005027 -0.000010590 13 1 0.000003778 -0.000007676 0.000038368 14 1 0.000036947 0.000004174 -0.000001366 15 6 0.000190605 0.000016791 0.000101373 16 6 -0.000398049 -0.000027637 -0.000056907 17 1 -0.000054146 0.000021539 -0.000038804 18 1 0.000055116 0.000009593 0.000037195 19 8 0.000287475 0.000030127 0.000023626 20 8 -0.000055207 0.000053617 0.000034343 21 6 0.000020963 -0.000103168 -0.000107736 22 1 0.000004453 0.000034836 -0.000008870 23 1 -0.000037758 -0.000031248 0.000015291 ------------------------------------------------------------------- Cartesian Forces: Max 0.000398049 RMS 0.000078172 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000203127 RMS 0.000027511 Search for a saddle point. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03894 0.00014 0.00329 0.00388 0.00522 Eigenvalues --- 0.01346 0.01443 0.01498 0.01602 0.02303 Eigenvalues --- 0.02387 0.02529 0.02835 0.03216 0.03541 Eigenvalues --- 0.03625 0.04080 0.04362 0.04649 0.05188 Eigenvalues --- 0.05190 0.05474 0.07198 0.07201 0.07504 Eigenvalues --- 0.07546 0.07947 0.08524 0.09195 0.09474 Eigenvalues --- 0.09545 0.10132 0.10659 0.10969 0.11803 Eigenvalues --- 0.11868 0.12645 0.14569 0.18600 0.18981 Eigenvalues --- 0.23131 0.25513 0.25812 0.25893 0.28657 Eigenvalues --- 0.29237 0.29885 0.30411 0.31511 0.31911 Eigenvalues --- 0.31973 0.32747 0.33969 0.35268 0.35272 Eigenvalues --- 0.35973 0.36064 0.37315 0.38792 0.39093 Eigenvalues --- 0.41577 0.41596 0.43843 Eigenvectors required to have negative eigenvalues: R8 R11 D67 D69 D73 1 0.56177 0.56156 0.17528 -0.17405 -0.15650 D76 R17 D12 D9 D17 1 0.15577 -0.12385 0.11795 -0.11738 -0.11325 RFO step: Lambda0=9.116414221D-09 Lambda=-8.31614563D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01555668 RMS(Int)= 0.00014148 Iteration 2 RMS(Cart)= 0.00018158 RMS(Int)= 0.00003806 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003806 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05434 -0.00001 0.00000 0.00002 0.00002 2.05436 R2 2.66728 0.00000 0.00000 0.00005 0.00005 2.66733 R3 2.61259 0.00009 0.00000 0.00011 0.00011 2.61270 R4 2.05424 0.00001 0.00000 0.00005 0.00005 2.05429 R5 2.61354 -0.00010 0.00000 -0.00005 -0.00005 2.61349 R6 2.05785 0.00000 0.00000 -0.00013 -0.00013 2.05772 R7 2.86241 0.00000 0.00000 0.00003 0.00004 2.86245 R8 4.34437 0.00001 0.00000 -0.00030 -0.00030 4.34406 R9 2.05769 0.00001 0.00000 0.00011 0.00011 2.05780 R10 2.86206 0.00001 0.00000 -0.00001 -0.00001 2.86205 R11 4.35346 -0.00001 0.00000 0.00296 0.00296 4.35641 R12 2.07536 0.00001 0.00000 0.00036 0.00036 2.07573 R13 2.07640 -0.00001 0.00000 -0.00009 -0.00009 2.07631 R14 2.94353 0.00000 0.00000 -0.00005 -0.00004 2.94349 R15 2.07617 0.00001 0.00000 0.00009 0.00009 2.07626 R16 2.07568 0.00000 0.00000 -0.00033 -0.00033 2.07535 R17 2.61419 -0.00003 0.00000 -0.00003 -0.00007 2.61412 R18 2.04340 0.00000 0.00000 0.00002 0.00002 2.04342 R19 2.63150 0.00000 0.00000 -0.00148 -0.00149 2.63002 R20 2.04365 0.00000 0.00000 -0.00012 -0.00012 2.04352 R21 2.63283 -0.00020 0.00000 0.00042 0.00041 2.63324 R22 2.68410 0.00006 0.00000 -0.00102 -0.00100 2.68310 R23 2.68498 -0.00008 0.00000 0.00144 0.00147 2.68644 R24 2.06667 -0.00001 0.00000 0.00012 0.00012 2.06680 R25 2.08711 0.00002 0.00000 -0.00023 -0.00023 2.08689 A1 2.09019 0.00001 0.00000 -0.00013 -0.00010 2.09009 A2 2.09700 0.00002 0.00000 -0.00094 -0.00092 2.09608 A3 2.06900 -0.00003 0.00000 0.00065 0.00061 2.06961 A4 2.09031 -0.00001 0.00000 0.00021 0.00023 2.09054 A5 2.06885 0.00003 0.00000 -0.00061 -0.00066 2.06819 A6 2.09634 -0.00002 0.00000 0.00109 0.00111 2.09745 A7 2.07652 -0.00001 0.00000 0.00094 0.00094 2.07747 A8 2.10725 0.00001 0.00000 -0.00386 -0.00392 2.10333 A9 1.69912 0.00000 0.00000 0.00280 0.00282 1.70194 A10 2.02293 0.00000 0.00000 0.00130 0.00135 2.02428 A11 1.73746 -0.00002 0.00000 -0.00369 -0.00367 1.73379 A12 1.64213 0.00000 0.00000 0.00463 0.00459 1.64672 A13 2.07752 0.00000 0.00000 -0.00060 -0.00059 2.07692 A14 2.10474 0.00000 0.00000 0.00360 0.00354 2.10828 A15 1.69846 -0.00002 0.00000 -0.00134 -0.00131 1.69715 A16 2.02445 -0.00001 0.00000 -0.00145 -0.00139 2.02306 A17 1.73483 0.00002 0.00000 0.00299 0.00301 1.73784 A18 1.64534 0.00001 0.00000 -0.00531 -0.00535 1.63999 A19 1.92363 0.00000 0.00000 -0.00147 -0.00140 1.92223 A20 1.88483 0.00002 0.00000 0.00209 0.00215 1.88698 A21 1.96944 -0.00003 0.00000 -0.00021 -0.00041 1.96903 A22 1.83854 -0.00001 0.00000 -0.00092 -0.00095 1.83759 A23 1.93662 0.00001 0.00000 0.00032 0.00037 1.93700 A24 1.90530 0.00001 0.00000 0.00021 0.00028 1.90558 A25 1.96888 0.00002 0.00000 0.00052 0.00031 1.96919 A26 1.88705 -0.00001 0.00000 -0.00232 -0.00226 1.88478 A27 1.92197 0.00000 0.00000 0.00156 0.00163 1.92360 A28 1.90587 -0.00001 0.00000 -0.00048 -0.00041 1.90545 A29 1.93676 -0.00001 0.00000 -0.00027 -0.00021 1.93655 A30 1.83795 0.00000 0.00000 0.00093 0.00090 1.83885 A31 1.86708 0.00002 0.00000 -0.00078 -0.00087 1.86620 A32 1.54525 0.00002 0.00000 -0.00394 -0.00390 1.54135 A33 1.78324 -0.00001 0.00000 0.00695 0.00700 1.79025 A34 2.22188 -0.00001 0.00000 -0.00037 -0.00039 2.22150 A35 1.90253 -0.00001 0.00000 0.00008 0.00008 1.90262 A36 2.03257 0.00001 0.00000 -0.00043 -0.00042 2.03215 A37 1.86961 -0.00002 0.00000 0.00072 0.00064 1.87025 A38 1.54622 0.00000 0.00000 0.00228 0.00231 1.54854 A39 1.78809 -0.00006 0.00000 -0.00307 -0.00301 1.78508 A40 2.22001 0.00000 0.00000 0.00018 0.00017 2.22018 A41 1.90089 0.00005 0.00000 0.00074 0.00074 1.90163 A42 2.03181 -0.00001 0.00000 -0.00120 -0.00119 2.03062 A43 1.84832 -0.00002 0.00000 0.00118 0.00112 1.84944 A44 1.84768 -0.00003 0.00000 0.00087 0.00083 1.84851 A45 1.87293 0.00001 0.00000 0.00083 0.00082 1.87375 A46 1.91273 -0.00004 0.00000 0.00102 0.00102 1.91374 A47 1.91772 0.00005 0.00000 -0.00049 -0.00049 1.91724 A48 1.91195 0.00000 0.00000 -0.00102 -0.00102 1.91093 A49 1.91768 0.00001 0.00000 0.00009 0.00010 1.91778 A50 1.92995 -0.00002 0.00000 -0.00039 -0.00039 1.92956 D1 0.00174 0.00000 0.00000 -0.00468 -0.00468 -0.00294 D2 -2.88961 0.00000 0.00000 -0.00786 -0.00786 -2.89747 D3 2.89628 0.00000 0.00000 -0.00669 -0.00669 2.88959 D4 0.00492 -0.00001 0.00000 -0.00987 -0.00987 -0.00494 D5 -0.09350 -0.00001 0.00000 -0.00002 -0.00003 -0.09353 D6 -2.80868 0.00000 0.00000 -0.00378 -0.00381 -2.81250 D7 1.73986 0.00000 0.00000 0.00251 0.00255 1.74240 D8 -2.98704 -0.00001 0.00000 0.00187 0.00186 -2.98518 D9 0.58096 0.00000 0.00000 -0.00189 -0.00192 0.57904 D10 -1.15369 0.00000 0.00000 0.00440 0.00444 -1.14925 D11 2.98725 -0.00001 0.00000 0.00132 0.00132 2.98857 D12 -0.58115 0.00001 0.00000 -0.00266 -0.00263 -0.58377 D13 1.15068 0.00001 0.00000 0.00369 0.00366 1.15434 D14 0.09678 -0.00002 0.00000 -0.00174 -0.00174 0.09504 D15 2.81157 0.00000 0.00000 -0.00572 -0.00569 2.80588 D16 -1.73979 0.00001 0.00000 0.00063 0.00059 -1.73919 D17 0.54065 0.00000 0.00000 0.02778 0.02777 0.56842 D18 -1.56877 0.00000 0.00000 0.02964 0.02965 -1.53913 D19 2.71490 0.00001 0.00000 0.02900 0.02897 2.74388 D20 -3.01530 0.00002 0.00000 0.02388 0.02389 -2.99141 D21 1.15847 0.00002 0.00000 0.02575 0.02577 1.18423 D22 -0.84104 0.00002 0.00000 0.02511 0.02509 -0.81595 D23 -1.22310 0.00000 0.00000 0.02234 0.02237 -1.20073 D24 2.95066 0.00000 0.00000 0.02421 0.02424 2.97491 D25 0.95116 0.00001 0.00000 0.02357 0.02357 0.97473 D26 -1.00147 -0.00001 0.00000 0.01671 0.01670 -0.98477 D27 3.03551 -0.00001 0.00000 0.01551 0.01552 3.05102 D28 0.99763 0.00001 0.00000 0.01646 0.01645 1.01409 D29 -3.11565 0.00000 0.00000 0.01589 0.01588 -3.09977 D30 0.92133 0.00000 0.00000 0.01469 0.01469 0.93602 D31 -1.11654 0.00002 0.00000 0.01565 0.01563 -1.10091 D32 1.12305 -0.00001 0.00000 0.01413 0.01408 1.13713 D33 -1.12315 0.00000 0.00000 0.01293 0.01289 -1.11026 D34 3.12216 0.00002 0.00000 0.01388 0.01382 3.13598 D35 -2.73627 0.00002 0.00000 0.02795 0.02797 -2.70830 D36 1.54705 0.00001 0.00000 0.02865 0.02865 1.57570 D37 -0.56050 0.00001 0.00000 0.02709 0.02709 -0.53341 D38 0.81938 0.00002 0.00000 0.02415 0.02416 0.84354 D39 -1.18048 0.00002 0.00000 0.02485 0.02484 -1.15565 D40 2.99515 0.00002 0.00000 0.02329 0.02328 3.01843 D41 -0.97180 0.00000 0.00000 0.02379 0.02379 -0.94801 D42 -2.97166 -0.00001 0.00000 0.02449 0.02446 -2.94720 D43 1.20398 -0.00001 0.00000 0.02293 0.02290 1.22688 D44 0.99132 -0.00001 0.00000 0.01609 0.01610 1.00742 D45 -3.04457 -0.00001 0.00000 0.01407 0.01407 -3.03050 D46 -1.00654 0.00001 0.00000 0.01329 0.01329 -0.99325 D47 3.10569 0.00000 0.00000 0.01586 0.01587 3.12157 D48 -0.93020 0.00000 0.00000 0.01384 0.01384 -0.91636 D49 1.10783 0.00001 0.00000 0.01305 0.01307 1.12089 D50 -1.13116 -0.00001 0.00000 0.01368 0.01374 -1.11742 D51 1.11613 -0.00001 0.00000 0.01166 0.01171 1.12784 D52 -3.12902 0.00001 0.00000 0.01087 0.01093 -3.11809 D53 0.01375 0.00000 0.00000 -0.03692 -0.03692 -0.02318 D54 2.11240 -0.00001 0.00000 -0.03986 -0.03987 2.07253 D55 -2.15240 -0.00001 0.00000 -0.03917 -0.03915 -2.19154 D56 2.18241 -0.00001 0.00000 -0.03877 -0.03879 2.14362 D57 -2.00212 -0.00002 0.00000 -0.04170 -0.04173 -2.04386 D58 0.01626 -0.00002 0.00000 -0.04101 -0.04101 -0.02475 D59 -2.08209 -0.00001 0.00000 -0.03957 -0.03956 -2.12165 D60 0.01657 -0.00002 0.00000 -0.04250 -0.04250 -0.02594 D61 2.03495 -0.00002 0.00000 -0.04181 -0.04178 1.99317 D62 0.00593 -0.00001 0.00000 -0.01894 -0.01893 -0.01300 D63 1.77963 -0.00002 0.00000 -0.01519 -0.01521 1.76442 D64 -1.91604 0.00005 0.00000 -0.01609 -0.01611 -1.93214 D65 -1.76521 -0.00004 0.00000 -0.01283 -0.01280 -1.77801 D66 0.00849 -0.00006 0.00000 -0.00908 -0.00908 -0.00059 D67 2.59601 0.00001 0.00000 -0.00998 -0.00997 2.58603 D68 1.92187 -0.00001 0.00000 -0.01128 -0.01126 1.91061 D69 -2.58762 -0.00003 0.00000 -0.00754 -0.00754 -2.59516 D70 -0.00010 0.00004 0.00000 -0.00844 -0.00844 -0.00854 D71 2.15509 0.00001 0.00000 0.00257 0.00251 2.15760 D72 0.18343 -0.00001 0.00000 0.00018 0.00019 0.18362 D73 -2.47907 0.00002 0.00000 0.00154 0.00155 -2.47752 D74 -2.15950 -0.00002 0.00000 0.01330 0.01336 -2.14614 D75 -0.18337 -0.00005 0.00000 0.01296 0.01296 -0.17041 D76 2.47123 0.00001 0.00000 0.01258 0.01257 2.48381 D77 0.29533 0.00005 0.00000 -0.01291 -0.01290 0.28243 D78 2.37011 0.00003 0.00000 -0.01309 -0.01308 2.35702 D79 -1.78910 0.00001 0.00000 -0.01323 -0.01322 -1.80233 D80 -0.29529 -0.00002 0.00000 0.00780 0.00779 -0.28750 D81 -2.37057 0.00003 0.00000 0.00666 0.00666 -2.36391 D82 1.78917 0.00004 0.00000 0.00774 0.00774 1.79691 Item Value Threshold Converged? Maximum Force 0.000203 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.071752 0.001800 NO RMS Displacement 0.015560 0.001200 NO Predicted change in Energy=-4.294487D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.583449 -2.123610 0.077023 2 1 0 2.121838 -2.666139 0.898246 3 6 0 2.573706 -0.712154 0.076729 4 1 0 2.102369 -0.175316 0.896119 5 6 0 2.895065 -0.050288 -1.094318 6 1 0 2.751945 1.027813 -1.148306 7 6 0 2.907794 -2.783031 -1.094085 8 1 0 2.775684 -3.862681 -1.145988 9 6 0 3.907064 -2.191030 -2.066093 10 1 0 3.722902 -2.575160 -3.078550 11 1 0 4.906474 -2.557895 -1.794421 12 6 0 3.912604 -0.633468 -2.052944 13 1 0 4.907141 -0.278690 -1.749310 14 1 0 3.756269 -0.231589 -3.062971 15 6 0 1.075169 -2.113166 -2.321784 16 6 0 1.080600 -0.729877 -2.331357 17 1 0 1.402569 -2.774948 -3.111801 18 1 0 1.413955 -0.082791 -3.131075 19 8 0 0.011034 -0.267734 -1.567053 20 8 0 0.010303 -2.556994 -1.543303 21 6 0 -0.783781 -1.408134 -1.277760 22 1 0 -1.070262 -1.398609 -0.222288 23 1 0 -1.680134 -1.413899 -1.922794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087120 0.000000 3 C 1.411490 2.167287 0.000000 4 H 2.167534 2.490900 1.087085 0.000000 5 C 2.401626 3.377997 1.383000 2.146122 0.000000 6 H 3.385452 4.269741 2.135407 2.459500 1.088898 7 C 1.382581 2.144941 2.402280 3.377839 2.732772 8 H 2.134731 2.457258 3.385506 4.268514 3.814611 9 C 2.519811 3.492859 2.925167 4.011823 2.559544 10 H 3.385247 4.287959 3.840212 4.917659 3.316243 11 H 3.014524 3.875096 3.514224 4.558365 3.289985 12 C 2.919578 4.006010 2.516812 3.490533 1.514743 13 H 3.484073 4.524088 2.994532 3.856906 2.128293 14 H 3.849002 4.928452 3.389264 4.291031 2.156418 15 C 2.833600 3.430727 3.156154 3.894265 3.012334 16 C 3.162490 3.906869 2.833471 3.430474 2.298780 17 H 3.462271 4.075496 3.974092 4.828171 3.704262 18 H 3.978008 4.838410 3.468591 4.086657 2.518555 19 O 3.572755 4.035535 3.076819 3.232559 2.930596 20 O 3.071540 3.229807 3.549503 3.999989 3.847988 21 C 3.699403 3.841901 3.686699 3.817781 3.925723 22 H 3.736953 3.612718 3.720099 3.579507 4.278110 23 H 4.762468 4.897077 4.752441 4.877262 4.845436 6 7 8 9 10 6 H 0.000000 7 C 3.814415 0.000000 8 H 4.890551 1.088940 0.000000 9 C 3.540845 1.514531 2.218339 0.000000 10 H 4.201192 2.155392 2.507933 1.098426 0.000000 11 H 4.232820 2.129760 2.581317 1.098735 1.746462 12 C 2.219313 2.559233 3.541606 1.557627 2.204092 13 H 2.590950 3.270846 4.213324 2.181181 2.905697 14 H 2.502140 3.332609 4.221516 2.203614 2.343860 15 C 3.748916 2.305315 2.708329 2.844480 2.792243 16 C 2.698606 3.014121 3.754047 3.192841 3.308343 17 H 4.487440 2.517329 2.633064 2.776141 2.329156 18 H 2.637239 3.697591 4.481344 3.434305 3.397926 19 O 3.060454 3.865441 4.554583 4.373460 4.624586 20 O 4.530283 2.940807 3.083830 3.948669 4.017550 21 C 4.295574 3.943578 4.325732 4.820625 4.991492 22 H 4.621071 4.301347 4.660061 5.366686 5.702361 23 H 5.119092 4.859050 5.143372 5.642805 5.645981 11 12 13 14 15 11 H 0.000000 12 C 2.181292 0.000000 13 H 2.279652 1.098710 0.000000 14 H 2.888580 1.098227 1.747120 0.000000 15 C 3.892916 3.211357 4.286844 3.358271 0.000000 16 C 4.274023 2.847289 3.896763 2.818289 1.383333 17 H 3.749661 3.465168 4.513282 3.465684 1.081330 18 H 4.484471 2.776483 3.761648 2.348023 2.211820 19 O 5.409424 3.948682 4.899510 4.033095 2.260004 20 O 4.902607 4.380369 5.404824 4.663599 1.391746 21 C 5.828198 4.822556 5.821048 5.018296 2.245607 22 H 6.287839 5.363366 6.270196 5.720736 3.085668 23 H 6.686450 5.648426 6.686627 5.679114 2.870516 16 17 18 19 20 16 C 0.000000 17 H 2.212482 0.000000 18 H 1.081385 2.692250 0.000000 19 O 1.393451 3.257106 2.109159 0.000000 20 O 2.259407 2.108576 3.257750 2.289383 0.000000 21 C 2.246334 3.164176 3.165652 1.419836 1.421605 22 H 3.085706 4.044562 4.045213 2.063122 2.062657 23 H 2.873405 3.573408 3.578431 2.073715 2.075634 21 22 23 21 C 0.000000 22 H 1.093702 0.000000 23 H 1.104332 1.806626 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 0.821847 -0.719172 1.461264 2 1 0 0.386035 -1.269550 2.291312 3 6 0 0.809500 0.692214 1.473208 4 1 0 0.361923 1.221157 2.310852 5 6 0 1.094427 1.364571 0.298712 6 1 0 0.947769 2.442785 0.258159 7 6 0 1.112191 -1.368045 0.275433 8 1 0 0.980574 -2.447494 0.218370 9 6 0 2.080812 -0.765803 -0.721001 10 1 0 1.867122 -1.141794 -1.730708 11 1 0 3.088584 -1.132845 -0.482477 12 6 0 2.083875 0.791602 -0.694840 13 1 0 3.086403 1.145897 -0.418117 14 1 0 1.896624 1.201628 -1.696298 15 6 0 -0.757607 -0.691723 -0.891153 16 6 0 -0.755014 0.691606 -0.889175 17 1 0 -0.452794 -1.346155 -1.696188 18 1 0 -0.446949 1.346087 -1.693006 19 8 0 -1.802061 1.145066 -0.089318 20 8 0 -1.797865 -1.144309 -0.084935 21 6 0 -2.585756 0.000612 0.213970 22 1 0 -2.840518 0.000665 1.277587 23 1 0 -3.501010 -0.001607 -0.403973 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9519663 0.9982592 0.9269346 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.0004771465 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise2\endo_IRC_frame46TSB3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.004125 -0.000260 -0.000862 Ang= -0.48 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490578388 A.U. after 11 cycles NFock= 11 Conv=0.61D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000076603 0.000024634 0.000105264 2 1 -0.000019788 0.000003376 -0.000017903 3 6 0.000044070 0.000060823 -0.000155178 4 1 -0.000018415 -0.000003981 -0.000003933 5 6 -0.000043089 -0.000049963 0.000093418 6 1 0.000024286 0.000000303 0.000037362 7 6 0.000031454 -0.000078056 -0.000017760 8 1 -0.000008706 -0.000007262 0.000009455 9 6 0.000045035 0.000000169 -0.000015966 10 1 0.000011183 -0.000015573 -0.000006002 11 1 -0.000011264 0.000016719 0.000007926 12 6 -0.000063998 0.000009867 -0.000005838 13 1 0.000010961 0.000022842 -0.000013025 14 1 -0.000022929 -0.000026783 -0.000000959 15 6 0.000259805 0.000076518 -0.000215629 16 6 -0.000408036 -0.000062836 0.000002153 17 1 0.000079731 0.000012630 0.000011288 18 1 -0.000043326 -0.000020124 -0.000024473 19 8 0.000633482 0.000200746 0.000132960 20 8 -0.000253799 0.000342614 0.000157865 21 6 -0.000087957 -0.000485236 -0.000087953 22 1 -0.000016762 0.000069116 0.000003993 23 1 -0.000065333 -0.000090544 0.000002937 ------------------------------------------------------------------- Cartesian Forces: Max 0.000633482 RMS 0.000138039 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000331530 RMS 0.000056757 Search for a saddle point. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03894 0.00065 0.00340 0.00383 0.00524 Eigenvalues --- 0.01346 0.01445 0.01496 0.01604 0.02303 Eigenvalues --- 0.02411 0.02532 0.02839 0.03214 0.03548 Eigenvalues --- 0.03633 0.04080 0.04362 0.04654 0.05189 Eigenvalues --- 0.05191 0.05474 0.07195 0.07210 0.07505 Eigenvalues --- 0.07547 0.07949 0.08524 0.09193 0.09520 Eigenvalues --- 0.09598 0.10148 0.10659 0.10986 0.11804 Eigenvalues --- 0.11869 0.12667 0.14571 0.18604 0.18981 Eigenvalues --- 0.23185 0.25514 0.25845 0.25893 0.28657 Eigenvalues --- 0.29320 0.29886 0.30412 0.31511 0.31911 Eigenvalues --- 0.31988 0.32750 0.33972 0.35268 0.35272 Eigenvalues --- 0.35974 0.36064 0.37369 0.38793 0.39103 Eigenvalues --- 0.41579 0.41606 0.43843 Eigenvectors required to have negative eigenvalues: R8 R11 D69 D67 D76 1 0.56261 0.56098 -0.17493 0.17416 0.15706 D73 R17 D12 D9 D17 1 -0.15597 -0.12380 0.11779 -0.11725 -0.11260 RFO step: Lambda0=4.160636481D-08 Lambda=-1.57596124D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01032313 RMS(Int)= 0.00006185 Iteration 2 RMS(Cart)= 0.00008116 RMS(Int)= 0.00001702 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001702 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05436 -0.00001 0.00000 -0.00007 -0.00007 2.05429 R2 2.66733 0.00000 0.00000 -0.00008 -0.00008 2.66725 R3 2.61270 0.00007 0.00000 0.00038 0.00038 2.61308 R4 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R5 2.61349 -0.00013 0.00000 -0.00044 -0.00044 2.61305 R6 2.05772 0.00000 0.00000 0.00005 0.00005 2.05777 R7 2.86245 -0.00001 0.00000 -0.00023 -0.00023 2.86222 R8 4.34406 -0.00003 0.00000 0.00508 0.00508 4.34914 R9 2.05780 0.00001 0.00000 -0.00003 -0.00003 2.05777 R10 2.86205 0.00002 0.00000 0.00023 0.00023 2.86228 R11 4.35641 -0.00002 0.00000 -0.00808 -0.00808 4.34833 R12 2.07573 0.00001 0.00000 -0.00020 -0.00020 2.07552 R13 2.07631 -0.00001 0.00000 -0.00002 -0.00002 2.07629 R14 2.94349 0.00002 0.00000 0.00004 0.00004 2.94353 R15 2.07626 0.00001 0.00000 0.00003 0.00003 2.07629 R16 2.07535 -0.00001 0.00000 0.00018 0.00018 2.07553 R17 2.61412 -0.00012 0.00000 0.00007 0.00005 2.61418 R18 2.04342 0.00001 0.00000 0.00012 0.00012 2.04353 R19 2.63002 0.00015 0.00000 0.00215 0.00215 2.63217 R20 2.04352 -0.00001 0.00000 0.00000 0.00000 2.04352 R21 2.63324 -0.00023 0.00000 -0.00132 -0.00133 2.63191 R22 2.68310 0.00033 0.00000 0.00169 0.00170 2.68480 R23 2.68644 -0.00029 0.00000 -0.00224 -0.00223 2.68422 R24 2.06680 0.00001 0.00000 -0.00017 -0.00017 2.06663 R25 2.08689 0.00005 0.00000 0.00031 0.00031 2.08719 A1 2.09009 0.00002 0.00000 0.00018 0.00019 2.09028 A2 2.09608 0.00001 0.00000 0.00064 0.00065 2.09673 A3 2.06961 -0.00003 0.00000 -0.00073 -0.00074 2.06886 A4 2.09054 -0.00002 0.00000 -0.00032 -0.00031 2.09023 A5 2.06819 0.00004 0.00000 0.00083 0.00081 2.06900 A6 2.09745 -0.00002 0.00000 -0.00082 -0.00081 2.09664 A7 2.07747 -0.00002 0.00000 -0.00049 -0.00049 2.07698 A8 2.10333 0.00002 0.00000 0.00282 0.00279 2.10612 A9 1.70194 -0.00002 0.00000 -0.00330 -0.00329 1.69865 A10 2.02428 0.00000 0.00000 -0.00057 -0.00055 2.02373 A11 1.73379 0.00001 0.00000 0.00235 0.00236 1.73615 A12 1.64672 0.00001 0.00000 -0.00312 -0.00313 1.64359 A13 2.07692 -0.00001 0.00000 0.00010 0.00010 2.07702 A14 2.10828 0.00001 0.00000 -0.00238 -0.00240 2.10587 A15 1.69715 -0.00005 0.00000 0.00169 0.00170 1.69885 A16 2.02306 0.00001 0.00000 0.00060 0.00062 2.02368 A17 1.73784 0.00003 0.00000 -0.00172 -0.00172 1.73612 A18 1.63999 0.00000 0.00000 0.00404 0.00402 1.64401 A19 1.92223 0.00000 0.00000 0.00057 0.00060 1.92283 A20 1.88698 0.00002 0.00000 -0.00116 -0.00113 1.88585 A21 1.96903 -0.00003 0.00000 0.00028 0.00019 1.96922 A22 1.83759 -0.00001 0.00000 0.00071 0.00070 1.83829 A23 1.93700 0.00001 0.00000 -0.00034 -0.00032 1.93668 A24 1.90558 0.00001 0.00000 -0.00005 -0.00003 1.90555 A25 1.96919 0.00002 0.00000 0.00003 -0.00005 1.96914 A26 1.88478 -0.00001 0.00000 0.00124 0.00127 1.88605 A27 1.92360 0.00000 0.00000 -0.00087 -0.00085 1.92275 A28 1.90545 0.00000 0.00000 0.00009 0.00012 1.90557 A29 1.93655 -0.00001 0.00000 0.00012 0.00014 1.93669 A30 1.83885 0.00001 0.00000 -0.00061 -0.00062 1.83823 A31 1.86620 0.00005 0.00000 0.00229 0.00225 1.86846 A32 1.54135 0.00000 0.00000 0.00444 0.00446 1.54581 A33 1.79025 -0.00005 0.00000 -0.00459 -0.00456 1.78568 A34 2.22150 0.00002 0.00000 -0.00052 -0.00053 2.22097 A35 1.90262 -0.00007 0.00000 -0.00105 -0.00105 1.90156 A36 2.03215 0.00006 0.00000 0.00006 0.00007 2.03222 A37 1.87025 -0.00002 0.00000 -0.00194 -0.00197 1.86827 A38 1.54854 0.00004 0.00000 -0.00294 -0.00292 1.54561 A39 1.78508 -0.00013 0.00000 0.00028 0.00031 1.78538 A40 2.22018 -0.00003 0.00000 0.00074 0.00073 2.22091 A41 1.90163 0.00009 0.00000 0.00018 0.00017 1.90180 A42 2.03062 -0.00001 0.00000 0.00177 0.00178 2.03239 A43 1.84944 -0.00002 0.00000 -0.00169 -0.00174 1.84770 A44 1.84851 0.00008 0.00000 -0.00055 -0.00058 1.84793 A45 1.87375 -0.00009 0.00000 -0.00093 -0.00095 1.87280 A46 1.91374 -0.00005 0.00000 -0.00170 -0.00169 1.91205 A47 1.91724 0.00013 0.00000 0.00071 0.00071 1.91795 A48 1.91093 0.00005 0.00000 0.00153 0.00153 1.91246 A49 1.91778 -0.00001 0.00000 0.00006 0.00007 1.91785 A50 1.92956 -0.00003 0.00000 0.00029 0.00029 1.92985 D1 -0.00294 0.00001 0.00000 0.00291 0.00291 -0.00003 D2 -2.89747 0.00002 0.00000 0.00441 0.00441 -2.89306 D3 2.88959 0.00001 0.00000 0.00343 0.00343 2.89303 D4 -0.00494 0.00002 0.00000 0.00493 0.00493 -0.00001 D5 -0.09353 0.00000 0.00000 -0.00160 -0.00160 -0.09513 D6 -2.81250 -0.00003 0.00000 0.00274 0.00273 -2.80977 D7 1.74240 0.00000 0.00000 -0.00257 -0.00256 1.73984 D8 -2.98518 0.00000 0.00000 -0.00205 -0.00205 -2.98724 D9 0.57904 -0.00003 0.00000 0.00228 0.00227 0.58131 D10 -1.14925 0.00000 0.00000 -0.00303 -0.00301 -1.15226 D11 2.98857 0.00000 0.00000 -0.00157 -0.00157 2.98700 D12 -0.58377 0.00001 0.00000 0.00289 0.00291 -0.58087 D13 1.15434 0.00001 0.00000 -0.00219 -0.00220 1.15213 D14 0.09504 0.00001 0.00000 -0.00014 -0.00014 0.09490 D15 2.80588 0.00002 0.00000 0.00432 0.00433 2.81022 D16 -1.73919 0.00002 0.00000 -0.00076 -0.00077 -1.73996 D17 0.56842 -0.00002 0.00000 -0.01851 -0.01851 0.54991 D18 -1.53913 -0.00002 0.00000 -0.01950 -0.01950 -1.55862 D19 2.74388 -0.00002 0.00000 -0.01900 -0.01901 2.72486 D20 -2.99141 -0.00002 0.00000 -0.01419 -0.01418 -3.00559 D21 1.18423 -0.00002 0.00000 -0.01517 -0.01517 1.16906 D22 -0.81595 -0.00002 0.00000 -0.01468 -0.01468 -0.83063 D23 -1.20073 -0.00001 0.00000 -0.01326 -0.01324 -1.21397 D24 2.97491 -0.00001 0.00000 -0.01424 -0.01423 2.96068 D25 0.97473 -0.00001 0.00000 -0.01375 -0.01374 0.96099 D26 -0.98477 -0.00004 0.00000 -0.01174 -0.01173 -0.99650 D27 3.05102 -0.00002 0.00000 -0.01099 -0.01099 3.04004 D28 1.01409 -0.00001 0.00000 -0.01215 -0.01216 1.00193 D29 -3.09977 -0.00002 0.00000 -0.01092 -0.01092 -3.11069 D30 0.93602 0.00001 0.00000 -0.01018 -0.01018 0.92585 D31 -1.10091 0.00001 0.00000 -0.01133 -0.01135 -1.11226 D32 1.13713 -0.00002 0.00000 -0.01004 -0.01004 1.12708 D33 -1.11026 0.00000 0.00000 -0.00929 -0.00930 -1.11957 D34 3.13598 0.00001 0.00000 -0.01045 -0.01047 3.12551 D35 -2.70830 0.00002 0.00000 -0.01807 -0.01806 -2.72635 D36 1.57570 0.00002 0.00000 -0.01857 -0.01857 1.55713 D37 -0.53341 0.00002 0.00000 -0.01788 -0.01788 -0.55129 D38 0.84354 0.00000 0.00000 -0.01377 -0.01377 0.82977 D39 -1.15565 -0.00001 0.00000 -0.01427 -0.01428 -1.16993 D40 3.01843 -0.00001 0.00000 -0.01358 -0.01359 3.00484 D41 -0.94801 -0.00004 0.00000 -0.01401 -0.01401 -0.96203 D42 -2.94720 -0.00004 0.00000 -0.01451 -0.01453 -2.96173 D43 1.22688 -0.00004 0.00000 -0.01382 -0.01384 1.21304 D44 1.00742 -0.00003 0.00000 -0.01110 -0.01111 0.99631 D45 -3.03050 0.00000 0.00000 -0.00955 -0.00955 -3.04005 D46 -0.99325 0.00006 0.00000 -0.00881 -0.00880 -1.00205 D47 3.12157 -0.00004 0.00000 -0.01096 -0.01097 3.11060 D48 -0.91636 -0.00002 0.00000 -0.00942 -0.00941 -0.92577 D49 1.12089 0.00004 0.00000 -0.00867 -0.00866 1.11223 D50 -1.11742 -0.00003 0.00000 -0.00972 -0.00971 -1.12713 D51 1.12784 0.00000 0.00000 -0.00818 -0.00815 1.11969 D52 -3.11809 0.00006 0.00000 -0.00743 -0.00741 -3.12550 D53 -0.02318 0.00002 0.00000 0.02403 0.02403 0.00085 D54 2.07253 0.00001 0.00000 0.02568 0.02568 2.09821 D55 -2.19154 0.00001 0.00000 0.02507 0.02508 -2.16647 D56 2.14362 0.00001 0.00000 0.02472 0.02471 2.16833 D57 -2.04386 0.00000 0.00000 0.02638 0.02636 -2.01750 D58 -0.02475 0.00000 0.00000 0.02576 0.02576 0.00101 D59 -2.12165 0.00001 0.00000 0.02535 0.02536 -2.09629 D60 -0.02594 0.00001 0.00000 0.02701 0.02701 0.00107 D61 1.99317 0.00000 0.00000 0.02639 0.02640 2.01957 D62 -0.01300 0.00002 0.00000 0.01314 0.01314 0.00014 D63 1.76442 0.00005 0.00000 0.00792 0.00791 1.77233 D64 -1.93214 0.00014 0.00000 0.01366 0.01365 -1.91849 D65 -1.77801 -0.00002 0.00000 0.00551 0.00553 -1.77248 D66 -0.00059 0.00001 0.00000 0.00029 0.00029 -0.00030 D67 2.58603 0.00010 0.00000 0.00603 0.00604 2.59207 D68 1.91061 -0.00004 0.00000 0.00848 0.00849 1.91910 D69 -2.59516 -0.00002 0.00000 0.00326 0.00326 -2.59190 D70 -0.00854 0.00008 0.00000 0.00900 0.00901 0.00047 D71 2.15760 0.00001 0.00000 0.00042 0.00040 2.15800 D72 0.18362 0.00000 0.00000 0.00040 0.00040 0.18403 D73 -2.47752 -0.00001 0.00000 0.00316 0.00317 -2.47435 D74 -2.14614 -0.00003 0.00000 -0.01232 -0.01229 -2.15843 D75 -0.17041 -0.00008 0.00000 -0.01430 -0.01430 -0.18471 D76 2.48381 -0.00001 0.00000 -0.00956 -0.00956 2.47425 D77 0.28243 0.00008 0.00000 0.01457 0.01457 0.29700 D78 2.35702 0.00006 0.00000 0.01492 0.01491 2.37194 D79 -1.80233 0.00007 0.00000 0.01464 0.01464 -1.78768 D80 -0.28750 -0.00003 0.00000 -0.00924 -0.00925 -0.29675 D81 -2.36391 0.00005 0.00000 -0.00752 -0.00752 -2.37142 D82 1.79691 0.00006 0.00000 -0.00890 -0.00891 1.78800 Item Value Threshold Converged? Maximum Force 0.000332 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.046193 0.001800 NO RMS Displacement 0.010319 0.001200 NO Predicted change in Energy=-7.975623D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.579099 -2.121637 0.076484 2 1 0 2.112243 -2.661430 0.896497 3 6 0 2.579197 -0.710188 0.076765 4 1 0 2.112381 -0.170704 0.897004 5 6 0 2.901997 -0.049224 -1.094121 6 1 0 2.764451 1.029709 -1.146480 7 6 0 2.901822 -2.782020 -1.094769 8 1 0 2.764391 -3.860942 -1.147669 9 6 0 3.910116 -2.194227 -2.060179 10 1 0 3.739823 -2.587298 -3.071516 11 1 0 4.907271 -2.554943 -1.772501 12 6 0 3.909753 -0.636579 -2.060307 13 1 0 4.907042 -0.275331 -1.773755 14 1 0 3.738256 -0.243743 -3.071537 15 6 0 1.077928 -2.107184 -2.324723 16 6 0 1.077706 -0.723822 -2.324415 17 1 0 1.406532 -2.761547 -3.120484 18 1 0 1.406349 -0.069053 -3.119819 19 8 0 0.013120 -0.271535 -1.548633 20 8 0 0.012933 -2.559895 -1.549500 21 6 0 -0.784218 -1.415945 -1.278320 22 1 0 -1.079118 -1.416110 -0.225219 23 1 0 -1.675318 -1.415739 -1.930891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087084 0.000000 3 C 1.411449 2.167337 0.000000 4 H 2.167306 2.490725 1.087084 0.000000 5 C 2.401973 3.377853 1.382768 2.145420 0.000000 6 H 3.385406 4.268915 2.134921 2.458051 1.088924 7 C 1.382784 2.145488 2.401888 3.377773 2.732797 8 H 2.134963 2.458199 3.385378 4.268918 3.814577 9 C 2.518374 3.491784 2.922370 4.008918 2.559416 10 H 3.387333 4.289480 3.844772 4.923174 3.324736 11 H 3.004477 3.866143 3.498976 4.541174 3.280236 12 C 2.922655 4.009208 2.518506 3.491887 1.514620 13 H 3.500222 4.542534 3.005393 3.867044 2.129139 14 H 3.844499 4.922847 3.387151 4.289303 2.155769 15 C 2.831875 3.428302 3.157934 3.898662 3.012775 16 C 3.157908 3.898572 2.832018 3.428415 2.301466 17 H 3.464824 4.079729 3.975628 4.832276 3.701251 18 H 3.975525 4.832132 3.464791 4.079667 2.518097 19 O 3.556421 4.012054 3.069053 3.224624 2.932851 20 O 3.069381 3.224952 3.556946 4.012641 3.854547 21 C 3.693968 3.830216 3.694172 3.830528 3.935739 22 H 3.737826 3.604699 3.738019 3.605008 4.297981 23 H 4.756880 4.887892 4.757035 4.888124 4.849676 6 7 8 9 10 6 H 0.000000 7 C 3.814554 0.000000 8 H 4.890651 1.088925 0.000000 9 C 3.541350 1.514653 2.218850 0.000000 10 H 4.211871 2.155850 2.504960 1.098320 0.000000 11 H 4.222950 2.129015 2.586113 1.098723 1.746832 12 C 2.218853 2.559513 3.541367 1.557649 2.203798 13 H 2.585981 3.281070 4.223688 2.181299 2.896857 14 H 2.505159 3.324167 4.211153 2.203808 2.343556 15 C 3.751362 2.301039 2.702828 2.845848 2.806046 16 C 2.703241 3.012575 3.751154 3.202258 3.334302 17 H 4.484892 2.517903 2.635232 2.777414 2.340301 18 H 2.635487 3.701008 4.484649 3.450805 3.433510 19 O 3.069981 3.853975 4.540276 4.375500 4.644377 20 O 4.540763 2.932883 3.069970 3.947473 4.025791 21 C 4.311804 3.935321 4.311347 4.822219 5.005454 22 H 4.647986 4.297640 4.647653 5.372615 5.717979 23 H 5.129041 4.849334 5.128691 5.640907 5.656618 11 12 13 14 15 11 H 0.000000 12 C 2.181283 0.000000 13 H 2.279613 1.098726 0.000000 14 H 2.897540 1.098325 1.746796 0.000000 15 C 3.894779 3.201848 4.280347 3.332791 0.000000 16 C 4.280558 2.845673 3.894636 2.804852 1.383362 17 H 3.756982 3.450446 4.499836 3.432007 1.081391 18 H 4.500152 2.776992 3.756234 2.338940 2.212243 19 O 5.405254 3.947000 4.899098 4.024506 2.259588 20 O 4.899418 4.375531 5.405722 4.643188 1.392886 21 C 5.825339 4.822061 5.825538 5.004244 2.245074 22 H 6.287119 5.372527 6.287563 5.716910 3.088421 23 H 6.682316 5.640643 6.682267 5.655213 2.865931 16 17 18 19 20 16 C 0.000000 17 H 2.212278 0.000000 18 H 1.081387 2.692494 0.000000 19 O 1.392746 3.257678 2.109670 0.000000 20 O 2.259513 2.109685 3.257576 2.288360 0.000000 21 C 2.245018 3.162846 3.162881 1.420736 1.420426 22 H 3.088329 4.046136 4.046087 2.062635 2.062653 23 H 2.865790 3.567090 3.567041 2.075126 2.074788 21 22 23 21 C 0.000000 22 H 1.093613 0.000000 23 H 1.104494 1.806868 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 0.813855 -0.705673 1.466942 2 1 0 0.370738 -1.245201 2.300193 3 6 0 0.814099 0.705776 1.466844 4 1 0 0.371132 1.245524 2.300033 5 6 0 1.103135 1.366398 0.286978 6 1 0 0.964245 2.445331 0.238312 7 6 0 1.102675 -1.366399 0.287062 8 1 0 0.963674 -2.445320 0.238426 9 6 0 2.082827 -0.778966 -0.707120 10 1 0 1.883463 -1.172285 -1.713033 11 1 0 3.087812 -1.139711 -0.448160 12 6 0 2.082612 0.778683 -0.707652 13 1 0 3.087770 1.139901 -0.450014 14 1 0 1.882124 1.171271 -1.713632 15 6 0 -0.755793 -0.691695 -0.890075 16 6 0 -0.755871 0.691667 -0.890129 17 1 0 -0.450288 -1.346302 -1.694789 18 1 0 -0.450190 1.346192 -1.694836 19 8 0 -1.797647 1.144270 -0.084154 20 8 0 -1.798082 -1.144089 -0.084405 21 6 0 -2.586988 0.000016 0.209297 22 1 0 -2.851460 0.000159 1.270449 23 1 0 -3.496498 0.000144 -0.417360 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9530604 0.9988805 0.9273312 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1114015452 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise2\endo_IRC_frame46TSB3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003750 0.000260 0.000938 Ang= 0.44 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490586322 A.U. after 11 cycles NFock= 11 Conv=0.49D-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 -0.000008794 -0.000001774 -0.000009821 2 1 -0.000003915 0.000002155 -0.000002697 3 6 -0.000002355 0.000006615 -0.000001550 4 1 0.000000672 0.000000131 0.000000496 5 6 -0.000003217 -0.000001981 0.000007092 6 1 0.000005335 0.000001195 0.000002515 7 6 0.000005993 0.000001829 0.000011012 8 1 0.000001904 -0.000000801 0.000005131 9 6 -0.000006658 -0.000011313 -0.000000033 10 1 -0.000004008 -0.000000145 0.000000299 11 1 -0.000001388 -0.000005668 -0.000006612 12 6 0.000001183 0.000004510 0.000000575 13 1 -0.000003053 0.000003507 -0.000001452 14 1 0.000000428 0.000001416 -0.000001183 15 6 -0.000081385 0.000013684 -0.000003306 16 6 -0.000004803 -0.000002279 -0.000012794 17 1 -0.000003210 0.000011028 -0.000007016 18 1 0.000001408 -0.000000662 -0.000001326 19 8 -0.000021574 -0.000060594 0.000028148 20 8 0.000114616 -0.000063305 0.000037752 21 6 0.000014235 0.000097651 -0.000046427 22 1 0.000001733 -0.000013173 0.000000197 23 1 -0.000003148 0.000017975 0.000000999 ------------------------------------------------------------------- Cartesian Forces: Max 0.000114616 RMS 0.000025243 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000068722 RMS 0.000011331 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 --- -0.03895 0.00059 0.00242 0.00348 0.00535 Eigenvalues --- 0.01346 0.01445 0.01496 0.01604 0.02303 Eigenvalues --- 0.02417 0.02533 0.02835 0.03213 0.03543 Eigenvalues --- 0.03633 0.04080 0.04362 0.04651 0.05185 Eigenvalues --- 0.05191 0.05474 0.07146 0.07204 0.07505 Eigenvalues --- 0.07527 0.07951 0.08524 0.09181 0.09523 Eigenvalues --- 0.09601 0.10142 0.10658 0.10990 0.11804 Eigenvalues --- 0.11868 0.12666 0.14572 0.18603 0.18971 Eigenvalues --- 0.23162 0.25511 0.25823 0.25894 0.28658 Eigenvalues --- 0.29288 0.29886 0.30411 0.31511 0.31911 Eigenvalues --- 0.31966 0.32751 0.33973 0.35268 0.35272 Eigenvalues --- 0.35973 0.36064 0.37354 0.38793 0.39101 Eigenvalues --- 0.41579 0.41595 0.43843 Eigenvectors required to have negative eigenvalues: R11 R8 D67 D69 D73 1 0.56247 0.56075 0.17488 -0.17485 -0.15582 D76 R17 D12 D9 D17 1 0.15564 -0.12376 0.11759 -0.11753 -0.11255 RFO step: Lambda0=2.780541349D-09 Lambda=-4.48853218D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00091713 RMS(Int)= 0.00000119 Iteration 2 RMS(Cart)= 0.00000142 RMS(Int)= 0.00000041 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05429 0.00000 0.00000 -0.00001 -0.00001 2.05428 R2 2.66725 0.00000 0.00000 -0.00001 -0.00001 2.66725 R3 2.61308 0.00000 0.00000 -0.00003 -0.00003 2.61305 R4 2.05429 0.00000 0.00000 -0.00001 -0.00001 2.05428 R5 2.61305 0.00000 0.00000 0.00000 0.00000 2.61306 R6 2.05777 0.00000 0.00000 0.00001 0.00001 2.05778 R7 2.86222 0.00000 0.00000 0.00001 0.00001 2.86223 R8 4.34914 0.00000 0.00000 -0.00055 -0.00055 4.34859 R9 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R10 2.86228 -0.00001 0.00000 -0.00005 -0.00005 2.86223 R11 4.34833 -0.00001 0.00000 -0.00004 -0.00004 4.34830 R12 2.07552 0.00000 0.00000 -0.00001 -0.00001 2.07552 R13 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R14 2.94353 0.00001 0.00000 0.00003 0.00003 2.94356 R15 2.07629 0.00000 0.00000 -0.00001 -0.00001 2.07629 R16 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R17 2.61418 -0.00001 0.00000 0.00005 0.00005 2.61423 R18 2.04353 0.00000 0.00000 0.00002 0.00002 2.04355 R19 2.63217 -0.00006 0.00000 0.00000 0.00000 2.63217 R20 2.04352 0.00000 0.00000 0.00003 0.00003 2.04355 R21 2.63191 -0.00002 0.00000 0.00021 0.00021 2.63212 R22 2.68480 -0.00007 0.00000 -0.00048 -0.00048 2.68433 R23 2.68422 0.00005 0.00000 0.00030 0.00030 2.68452 R24 2.06663 0.00000 0.00000 -0.00006 -0.00006 2.06656 R25 2.08719 0.00000 0.00000 0.00005 0.00005 2.08724 A1 2.09028 0.00000 0.00000 -0.00004 -0.00004 2.09024 A2 2.09673 0.00000 0.00000 -0.00002 -0.00002 2.09671 A3 2.06886 0.00000 0.00000 0.00005 0.00005 2.06891 A4 2.09023 0.00000 0.00000 0.00001 0.00001 2.09024 A5 2.06900 0.00000 0.00000 -0.00004 -0.00004 2.06896 A6 2.09664 0.00000 0.00000 0.00001 0.00001 2.09665 A7 2.07698 0.00000 0.00000 -0.00003 -0.00003 2.07695 A8 2.10612 0.00000 0.00000 0.00006 0.00006 2.10618 A9 1.69865 -0.00001 0.00000 -0.00017 -0.00017 1.69847 A10 2.02373 0.00000 0.00000 -0.00008 -0.00008 2.02365 A11 1.73615 0.00000 0.00000 0.00019 0.00019 1.73634 A12 1.64359 0.00000 0.00000 0.00012 0.00012 1.64370 A13 2.07702 0.00000 0.00000 -0.00004 -0.00004 2.07699 A14 2.10587 0.00000 0.00000 0.00008 0.00008 2.10595 A15 1.69885 -0.00001 0.00000 -0.00025 -0.00025 1.69860 A16 2.02368 0.00000 0.00000 0.00004 0.00004 2.02372 A17 1.73612 0.00000 0.00000 0.00000 0.00000 1.73612 A18 1.64401 0.00000 0.00000 0.00007 0.00007 1.64408 A19 1.92283 0.00000 0.00000 -0.00003 -0.00003 1.92279 A20 1.88585 0.00000 0.00000 0.00004 0.00004 1.88589 A21 1.96922 0.00000 0.00000 -0.00003 -0.00003 1.96919 A22 1.83829 0.00000 0.00000 -0.00002 -0.00002 1.83827 A23 1.93668 0.00000 0.00000 -0.00002 -0.00002 1.93666 A24 1.90555 0.00000 0.00000 0.00006 0.00006 1.90561 A25 1.96914 0.00000 0.00000 0.00003 0.00002 1.96917 A26 1.88605 0.00000 0.00000 -0.00001 -0.00001 1.88604 A27 1.92275 0.00000 0.00000 -0.00005 -0.00005 1.92270 A28 1.90557 0.00000 0.00000 0.00006 0.00006 1.90563 A29 1.93669 0.00000 0.00000 -0.00001 -0.00001 1.93668 A30 1.83823 0.00000 0.00000 -0.00001 -0.00001 1.83821 A31 1.86846 0.00000 0.00000 -0.00004 -0.00004 1.86841 A32 1.54581 0.00001 0.00000 0.00026 0.00026 1.54607 A33 1.78568 -0.00003 0.00000 -0.00086 -0.00086 1.78483 A34 2.22097 -0.00001 0.00000 -0.00010 -0.00010 2.22087 A35 1.90156 0.00002 0.00000 0.00004 0.00004 1.90160 A36 2.03222 0.00000 0.00000 0.00037 0.00037 2.03259 A37 1.86827 0.00000 0.00000 0.00007 0.00007 1.86834 A38 1.54561 0.00001 0.00000 0.00026 0.00026 1.54588 A39 1.78538 -0.00002 0.00000 -0.00028 -0.00028 1.78510 A40 2.22091 0.00000 0.00000 0.00003 0.00003 2.22094 A41 1.90180 0.00000 0.00000 -0.00026 -0.00026 1.90154 A42 2.03239 0.00000 0.00000 0.00019 0.00019 2.03259 A43 1.84770 0.00000 0.00000 -0.00033 -0.00033 1.84737 A44 1.84793 -0.00003 0.00000 -0.00064 -0.00065 1.84728 A45 1.87280 0.00001 0.00000 -0.00019 -0.00019 1.87262 A46 1.91205 0.00000 0.00000 0.00021 0.00021 1.91227 A47 1.91795 -0.00001 0.00000 -0.00004 -0.00004 1.91791 A48 1.91246 -0.00002 0.00000 -0.00028 -0.00028 1.91218 A49 1.91785 0.00002 0.00000 0.00008 0.00008 1.91793 A50 1.92985 0.00000 0.00000 0.00019 0.00019 1.93004 D1 -0.00003 0.00000 0.00000 0.00019 0.00019 0.00016 D2 -2.89306 0.00000 0.00000 0.00030 0.00030 -2.89276 D3 2.89303 0.00000 0.00000 0.00013 0.00013 2.89315 D4 -0.00001 0.00000 0.00000 0.00024 0.00024 0.00023 D5 -0.09513 0.00000 0.00000 -0.00008 -0.00008 -0.09521 D6 -2.80977 0.00000 0.00000 -0.00030 -0.00030 -2.81007 D7 1.73984 0.00000 0.00000 -0.00024 -0.00024 1.73960 D8 -2.98724 0.00000 0.00000 -0.00002 -0.00002 -2.98725 D9 0.58131 -0.00001 0.00000 -0.00024 -0.00024 0.58107 D10 -1.15226 -0.00001 0.00000 -0.00018 -0.00018 -1.15245 D11 2.98700 0.00000 0.00000 0.00017 0.00017 2.98717 D12 -0.58087 0.00000 0.00000 0.00001 0.00001 -0.58085 D13 1.15213 0.00000 0.00000 0.00006 0.00006 1.15219 D14 0.09490 0.00000 0.00000 0.00029 0.00029 0.09519 D15 2.81022 0.00000 0.00000 0.00013 0.00013 2.81035 D16 -1.73996 0.00000 0.00000 0.00017 0.00017 -1.73979 D17 0.54991 0.00000 0.00000 -0.00024 -0.00024 0.54966 D18 -1.55862 0.00000 0.00000 -0.00032 -0.00032 -1.55895 D19 2.72486 0.00000 0.00000 -0.00027 -0.00027 2.72459 D20 -3.00559 0.00000 0.00000 -0.00038 -0.00038 -3.00597 D21 1.16906 0.00000 0.00000 -0.00046 -0.00046 1.16860 D22 -0.83063 0.00000 0.00000 -0.00041 -0.00041 -0.83105 D23 -1.21397 0.00000 0.00000 -0.00012 -0.00012 -1.21409 D24 2.96068 0.00000 0.00000 -0.00020 -0.00020 2.96048 D25 0.96099 0.00000 0.00000 -0.00015 -0.00015 0.96084 D26 -0.99650 0.00000 0.00000 -0.00033 -0.00033 -0.99683 D27 3.04004 0.00000 0.00000 -0.00048 -0.00048 3.03956 D28 1.00193 -0.00001 0.00000 -0.00072 -0.00072 1.00121 D29 -3.11069 0.00000 0.00000 -0.00030 -0.00030 -3.11099 D30 0.92585 0.00000 0.00000 -0.00045 -0.00045 0.92540 D31 -1.11226 -0.00001 0.00000 -0.00069 -0.00069 -1.11295 D32 1.12708 0.00000 0.00000 -0.00028 -0.00028 1.12680 D33 -1.11957 0.00000 0.00000 -0.00043 -0.00043 -1.12000 D34 3.12551 -0.00001 0.00000 -0.00067 -0.00067 3.12484 D35 -2.72635 0.00000 0.00000 0.00007 0.00007 -2.72629 D36 1.55713 0.00001 0.00000 0.00008 0.00008 1.55721 D37 -0.55129 0.00000 0.00000 0.00000 0.00000 -0.55129 D38 0.82977 0.00000 0.00000 -0.00013 -0.00013 0.82965 D39 -1.16993 0.00000 0.00000 -0.00011 -0.00011 -1.17004 D40 3.00484 0.00000 0.00000 -0.00020 -0.00020 3.00464 D41 -0.96203 0.00000 0.00000 -0.00017 -0.00017 -0.96220 D42 -2.96173 0.00000 0.00000 -0.00016 -0.00016 -2.96188 D43 1.21304 0.00000 0.00000 -0.00024 -0.00024 1.21280 D44 0.99631 0.00000 0.00000 -0.00016 -0.00016 0.99615 D45 -3.04005 0.00000 0.00000 -0.00018 -0.00018 -3.04023 D46 -1.00205 0.00000 0.00000 0.00019 0.00019 -1.00187 D47 3.11060 0.00000 0.00000 -0.00027 -0.00027 3.11032 D48 -0.92577 0.00000 0.00000 -0.00029 -0.00029 -0.92606 D49 1.11223 -0.00001 0.00000 0.00008 0.00008 1.11231 D50 -1.12713 0.00000 0.00000 -0.00021 -0.00021 -1.12734 D51 1.11969 -0.00001 0.00000 -0.00023 -0.00023 1.11946 D52 -3.12550 -0.00001 0.00000 0.00014 0.00014 -3.12536 D53 0.00085 0.00000 0.00000 0.00022 0.00022 0.00108 D54 2.09821 0.00000 0.00000 0.00026 0.00026 2.09847 D55 -2.16647 0.00000 0.00000 0.00028 0.00028 -2.16619 D56 2.16833 0.00000 0.00000 0.00014 0.00014 2.16847 D57 -2.01750 0.00000 0.00000 0.00018 0.00018 -2.01731 D58 0.00101 0.00000 0.00000 0.00020 0.00020 0.00121 D59 -2.09629 0.00000 0.00000 0.00015 0.00015 -2.09614 D60 0.00107 0.00000 0.00000 0.00019 0.00019 0.00126 D61 2.01957 0.00000 0.00000 0.00020 0.00020 2.01978 D62 0.00014 0.00000 0.00000 0.00027 0.00027 0.00041 D63 1.77233 0.00001 0.00000 0.00069 0.00069 1.77302 D64 -1.91849 0.00002 0.00000 0.00067 0.00067 -1.91782 D65 -1.77248 -0.00001 0.00000 0.00000 0.00000 -1.77248 D66 -0.00030 0.00000 0.00000 0.00042 0.00042 0.00013 D67 2.59207 0.00001 0.00000 0.00040 0.00040 2.59248 D68 1.91910 -0.00003 0.00000 -0.00072 -0.00072 1.91838 D69 -2.59190 -0.00002 0.00000 -0.00030 -0.00030 -2.59220 D70 0.00047 -0.00001 0.00000 -0.00031 -0.00031 0.00015 D71 2.15800 0.00001 0.00000 0.00214 0.00214 2.16013 D72 0.18403 0.00001 0.00000 0.00257 0.00257 0.18660 D73 -2.47435 0.00000 0.00000 0.00209 0.00209 -2.47226 D74 -2.15843 0.00000 0.00000 -0.00199 -0.00199 -2.16042 D75 -0.18471 0.00000 0.00000 -0.00215 -0.00215 -0.18686 D76 2.47425 0.00000 0.00000 -0.00220 -0.00220 2.47205 D77 0.29700 0.00001 0.00000 0.00377 0.00377 0.30077 D78 2.37194 0.00000 0.00000 0.00344 0.00344 2.37538 D79 -1.78768 -0.00001 0.00000 0.00380 0.00380 -1.78389 D80 -0.29675 -0.00002 0.00000 -0.00392 -0.00392 -0.30067 D81 -2.37142 -0.00001 0.00000 -0.00391 -0.00391 -2.37534 D82 1.78800 -0.00001 0.00000 -0.00402 -0.00402 1.78398 Item Value Threshold Converged? Maximum Force 0.000069 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.005833 0.001800 NO RMS Displacement 0.000917 0.001200 YES Predicted change in Energy=-2.230235D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.579353 -2.121555 0.076501 2 1 0 2.112361 -2.661260 0.896486 3 6 0 2.579621 -0.710109 0.076792 4 1 0 2.112964 -0.170570 0.897077 5 6 0 2.902247 -0.049222 -1.094187 6 1 0 2.764971 1.029753 -1.146463 7 6 0 2.902007 -2.782018 -1.094706 8 1 0 2.764434 -3.860925 -1.147522 9 6 0 3.910139 -2.194346 -2.060320 10 1 0 3.739657 -2.587537 -3.071574 11 1 0 4.907356 -2.555029 -1.772805 12 6 0 3.909690 -0.636682 -2.060647 13 1 0 4.907048 -0.275283 -1.774540 14 1 0 3.737760 -0.243991 -3.071861 15 6 0 1.077835 -2.107026 -2.324126 16 6 0 1.077622 -0.723637 -2.323543 17 1 0 1.406072 -2.761152 -3.120245 18 1 0 1.405536 -0.068674 -3.119107 19 8 0 0.013553 -0.271803 -1.546585 20 8 0 0.013793 -2.559931 -1.547715 21 6 0 -0.784428 -1.416020 -1.278684 22 1 0 -1.082204 -1.416613 -0.226429 23 1 0 -1.673629 -1.415759 -1.933883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087079 0.000000 3 C 1.411446 2.167307 0.000000 4 H 2.167304 2.490690 1.087079 0.000000 5 C 2.401944 3.377787 1.382769 2.145420 0.000000 6 H 3.385385 4.268854 2.134907 2.458037 1.088928 7 C 1.382766 2.145454 2.401905 3.377788 2.732796 8 H 2.134923 2.458123 3.385372 4.268901 3.814566 9 C 2.518391 3.491808 2.922411 4.008954 2.559456 10 H 3.387302 4.289409 3.844818 4.923215 3.324809 11 H 3.004568 3.866316 3.499012 4.541205 3.280252 12 C 2.922677 4.009232 2.518555 3.491936 1.514627 13 H 3.500462 4.542856 3.005565 3.867222 2.129134 14 H 3.844390 4.922691 3.387117 4.289268 2.155739 15 C 2.831567 3.427792 3.157712 3.898397 3.012604 16 C 3.157464 3.897904 2.831570 3.427858 2.301175 17 H 3.464803 4.079578 3.975556 4.832152 3.701083 18 H 3.975434 4.831779 3.464633 4.079286 2.518099 19 O 3.555181 4.010373 3.067926 3.223237 2.932364 20 O 3.067955 3.223100 3.555888 4.011555 3.853896 21 C 3.694499 3.830584 3.694922 3.831444 3.936210 22 H 3.741084 3.607677 3.741665 3.608877 4.301002 23 H 4.756853 4.888352 4.757194 4.889082 4.848831 6 7 8 9 10 6 H 0.000000 7 C 3.814584 0.000000 8 H 4.890678 1.088924 0.000000 9 C 3.541378 1.514629 2.218857 0.000000 10 H 4.211989 2.155803 2.504905 1.098315 0.000000 11 H 4.222887 2.129030 2.586205 1.098725 1.746819 12 C 2.218810 2.559479 3.541348 1.557664 2.203796 13 H 2.585748 3.281171 4.223834 2.181353 2.896829 14 H 2.505175 3.324034 4.211015 2.203818 2.343546 15 C 3.751360 2.301019 2.702808 2.845903 2.806218 16 C 2.703154 3.012533 3.751125 3.202410 3.334682 17 H 4.484795 2.518147 2.635580 2.777601 2.340540 18 H 2.635513 3.701332 4.484966 3.451456 3.434392 19 O 3.069927 3.853380 4.539646 4.375326 4.644573 20 O 4.540465 2.931948 3.069001 3.946889 4.025540 21 C 4.312485 3.935682 4.311517 4.822417 5.005421 22 H 4.651014 4.300253 4.649699 5.375084 5.719813 23 H 5.128522 4.848436 5.127729 5.639207 5.654297 11 12 13 14 15 11 H 0.000000 12 C 2.181340 0.000000 13 H 2.279747 1.098723 0.000000 14 H 2.897653 1.098326 1.746785 0.000000 15 C 3.894854 3.201676 4.280210 3.332447 0.000000 16 C 4.280674 2.845573 3.894475 2.804706 1.383390 17 H 3.757269 3.450249 4.499701 3.431502 1.081400 18 H 4.500803 2.777365 3.756479 2.339281 2.212298 19 O 5.404960 3.946806 4.898803 4.024544 2.259493 20 O 4.898740 4.374928 5.405092 4.642685 1.392884 21 C 5.825624 4.822195 5.825809 5.003930 2.244651 22 H 6.289841 5.375096 6.290503 5.718704 3.089138 23 H 6.680812 5.638837 6.680673 5.652536 2.863686 16 17 18 19 20 16 C 0.000000 17 H 2.212258 0.000000 18 H 1.081400 2.692479 0.000000 19 O 1.392860 3.257664 2.109906 0.000000 20 O 2.259561 2.109925 3.257696 2.288128 0.000000 21 C 2.244627 3.162122 3.162031 1.420484 1.420586 22 H 3.089167 4.046416 4.046403 2.062543 2.062567 23 H 2.863608 3.564000 3.563798 2.074902 2.075006 21 22 23 21 C 0.000000 22 H 1.093578 0.000000 23 H 1.104520 1.806982 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 0.813517 -0.705463 1.466881 2 1 0 0.370018 -1.244838 2.300022 3 6 0 0.813932 0.705982 1.466678 4 1 0 0.370883 1.245852 2.299737 5 6 0 1.103137 1.366434 0.286757 6 1 0 0.964535 2.445406 0.238041 7 6 0 1.102613 -1.366361 0.287187 8 1 0 0.963486 -2.445272 0.238683 9 6 0 2.082890 -0.779129 -0.706954 10 1 0 1.883632 -1.172647 -1.712806 11 1 0 3.087856 -1.139821 -0.447837 12 6 0 2.082584 0.778535 -0.707805 13 1 0 3.087723 1.139924 -0.450348 14 1 0 1.881958 1.170899 -1.713847 15 6 0 -0.755771 -0.691592 -0.890006 16 6 0 -0.755832 0.691797 -0.889894 17 1 0 -0.450409 -1.346026 -1.694927 18 1 0 -0.450647 1.346452 -1.694701 19 8 0 -1.797293 1.144011 -0.083097 20 8 0 -1.797311 -1.144117 -0.083445 21 6 0 -2.587431 -0.000028 0.207819 22 1 0 -2.855114 -0.000229 1.268130 23 1 0 -3.494935 0.000105 -0.421786 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533583 0.9990195 0.9274096 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1385860346 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise2\endo_IRC_frame46TSB3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000036 0.000044 -0.000007 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586527 A.U. after 8 cycles NFock= 8 Conv=0.67D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003585 0.000002804 -0.000001426 2 1 0.000002170 0.000000494 0.000000403 3 6 -0.000001171 -0.000001056 -0.000003129 4 1 0.000001516 -0.000000072 0.000000338 5 6 0.000002895 0.000000148 0.000004392 6 1 -0.000001645 -0.000000186 -0.000000237 7 6 0.000000741 -0.000000449 0.000001719 8 1 0.000002441 -0.000000774 0.000001964 9 6 0.000000325 0.000000544 -0.000001183 10 1 -0.000003245 0.000000641 -0.000001291 11 1 0.000000091 -0.000000686 -0.000003808 12 6 0.000000564 -0.000000722 -0.000001264 13 1 -0.000000488 -0.000000890 0.000000244 14 1 0.000000919 0.000000275 -0.000001622 15 6 -0.000016948 0.000000052 0.000005400 16 6 -0.000027408 -0.000007406 0.000004472 17 1 -0.000002834 -0.000000785 -0.000000221 18 1 0.000000403 -0.000001716 0.000000886 19 8 0.000027162 0.000025458 0.000007283 20 8 0.000004877 0.000022313 0.000000545 21 6 0.000015532 -0.000035619 -0.000017964 22 1 0.000001554 0.000003625 -0.000000232 23 1 -0.000003866 -0.000005994 0.000004731 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035619 RMS 0.000008649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026616 RMS 0.000004289 Search for a saddle point. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03893 0.00059 0.00184 0.00348 0.00543 Eigenvalues --- 0.01345 0.01445 0.01495 0.01605 0.02303 Eigenvalues --- 0.02422 0.02532 0.02829 0.03212 0.03541 Eigenvalues --- 0.03634 0.04080 0.04362 0.04648 0.05180 Eigenvalues --- 0.05191 0.05472 0.07089 0.07203 0.07505 Eigenvalues --- 0.07513 0.07953 0.08524 0.09173 0.09530 Eigenvalues --- 0.09607 0.10155 0.10658 0.10995 0.11804 Eigenvalues --- 0.11868 0.12665 0.14572 0.18603 0.18963 Eigenvalues --- 0.23155 0.25511 0.25829 0.25894 0.28658 Eigenvalues --- 0.29277 0.29885 0.30411 0.31511 0.31911 Eigenvalues --- 0.31964 0.32754 0.33974 0.35268 0.35272 Eigenvalues --- 0.35973 0.36064 0.37335 0.38793 0.39097 Eigenvalues --- 0.41578 0.41596 0.43843 Eigenvectors required to have negative eigenvalues: R11 R8 D67 D69 D73 1 0.56379 0.55907 0.17552 -0.17480 -0.15441 D76 R17 D9 D12 D17 1 0.15339 -0.12362 -0.11811 0.11722 -0.11231 RFO step: Lambda0=6.060166292D-10 Lambda=-5.23262053D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00056764 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R2 2.66725 0.00000 0.00000 -0.00002 -0.00002 2.66723 R3 2.61305 0.00000 0.00000 0.00000 0.00000 2.61305 R4 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R5 2.61306 0.00000 0.00000 0.00001 0.00001 2.61306 R6 2.05778 0.00000 0.00000 0.00000 0.00000 2.05777 R7 2.86223 0.00000 0.00000 0.00000 0.00000 2.86224 R8 4.34859 0.00000 0.00000 -0.00036 -0.00036 4.34823 R9 2.05777 0.00000 0.00000 0.00001 0.00001 2.05777 R10 2.86223 0.00000 0.00000 0.00000 0.00000 2.86223 R11 4.34830 0.00000 0.00000 0.00017 0.00017 4.34846 R12 2.07552 0.00000 0.00000 0.00001 0.00001 2.07553 R13 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R14 2.94356 0.00000 0.00000 0.00000 0.00000 2.94355 R15 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R16 2.07553 0.00000 0.00000 -0.00001 -0.00001 2.07552 R17 2.61423 0.00000 0.00000 0.00002 0.00002 2.61425 R18 2.04355 0.00000 0.00000 0.00000 0.00000 2.04355 R19 2.63217 -0.00002 0.00000 -0.00003 -0.00003 2.63214 R20 2.04355 0.00000 0.00000 0.00001 0.00001 2.04356 R21 2.63212 -0.00002 0.00000 0.00002 0.00002 2.63214 R22 2.68433 0.00002 0.00000 0.00015 0.00015 2.68448 R23 2.68452 -0.00003 0.00000 -0.00023 -0.00023 2.68429 R24 2.06656 0.00000 0.00000 -0.00002 -0.00002 2.06654 R25 2.08724 0.00000 0.00000 0.00002 0.00002 2.08726 A1 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A2 2.09671 0.00000 0.00000 -0.00003 -0.00003 2.09668 A3 2.06891 0.00000 0.00000 0.00003 0.00003 2.06894 A4 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A5 2.06896 0.00000 0.00000 -0.00003 -0.00003 2.06893 A6 2.09665 0.00000 0.00000 0.00004 0.00004 2.09668 A7 2.07695 0.00000 0.00000 -0.00001 -0.00001 2.07694 A8 2.10618 0.00000 0.00000 -0.00013 -0.00013 2.10605 A9 1.69847 0.00000 0.00000 0.00004 0.00004 1.69852 A10 2.02365 0.00000 0.00000 0.00004 0.00004 2.02369 A11 1.73634 0.00000 0.00000 -0.00008 -0.00008 1.73626 A12 1.64370 0.00000 0.00000 0.00027 0.00027 1.64398 A13 2.07699 0.00000 0.00000 -0.00002 -0.00002 2.07697 A14 2.10595 0.00000 0.00000 0.00015 0.00015 2.10610 A15 1.69860 0.00000 0.00000 -0.00015 -0.00015 1.69844 A16 2.02372 0.00000 0.00000 -0.00004 -0.00004 2.02368 A17 1.73612 0.00000 0.00000 0.00013 0.00013 1.73626 A18 1.64408 0.00000 0.00000 -0.00019 -0.00019 1.64389 A19 1.92279 0.00000 0.00000 -0.00007 -0.00007 1.92273 A20 1.88589 0.00000 0.00000 0.00009 0.00009 1.88598 A21 1.96919 0.00000 0.00000 -0.00001 -0.00001 1.96918 A22 1.83827 0.00000 0.00000 -0.00003 -0.00003 1.83824 A23 1.93666 0.00000 0.00000 0.00001 0.00001 1.93667 A24 1.90561 0.00000 0.00000 0.00001 0.00001 1.90562 A25 1.96917 0.00000 0.00000 0.00001 0.00001 1.96917 A26 1.88604 0.00000 0.00000 -0.00008 -0.00008 1.88596 A27 1.92270 0.00000 0.00000 0.00005 0.00005 1.92275 A28 1.90563 0.00000 0.00000 -0.00001 -0.00001 1.90562 A29 1.93668 0.00000 0.00000 -0.00002 -0.00002 1.93666 A30 1.83821 0.00000 0.00000 0.00004 0.00004 1.83826 A31 1.86841 0.00000 0.00000 -0.00006 -0.00006 1.86835 A32 1.54607 0.00000 0.00000 -0.00012 -0.00012 1.54595 A33 1.78483 -0.00001 0.00000 0.00004 0.00004 1.78486 A34 2.22087 0.00000 0.00000 0.00009 0.00009 2.22096 A35 1.90160 0.00000 0.00000 -0.00008 -0.00008 1.90152 A36 2.03259 0.00000 0.00000 0.00009 0.00009 2.03267 A37 1.86834 0.00000 0.00000 0.00007 0.00007 1.86841 A38 1.54588 0.00000 0.00000 0.00024 0.00024 1.54612 A39 1.78510 -0.00001 0.00000 -0.00034 -0.00034 1.78476 A40 2.22094 0.00000 0.00000 -0.00011 -0.00011 2.22084 A41 1.90154 0.00001 0.00000 0.00002 0.00002 1.90156 A42 2.03259 0.00000 0.00000 0.00007 0.00007 2.03266 A43 1.84737 -0.00002 0.00000 -0.00025 -0.00025 1.84712 A44 1.84728 0.00000 0.00000 -0.00008 -0.00008 1.84720 A45 1.87262 0.00001 0.00000 -0.00004 -0.00004 1.87258 A46 1.91227 -0.00001 0.00000 -0.00011 -0.00011 1.91216 A47 1.91791 0.00001 0.00000 0.00005 0.00005 1.91796 A48 1.91218 0.00000 0.00000 0.00008 0.00008 1.91225 A49 1.91793 0.00000 0.00000 0.00000 0.00000 1.91794 A50 1.93004 0.00000 0.00000 0.00002 0.00002 1.93007 D1 0.00016 0.00000 0.00000 -0.00019 -0.00019 -0.00003 D2 -2.89276 0.00000 0.00000 -0.00024 -0.00024 -2.89300 D3 2.89315 0.00000 0.00000 -0.00018 -0.00018 2.89297 D4 0.00023 0.00000 0.00000 -0.00023 -0.00023 0.00000 D5 -0.09521 0.00000 0.00000 0.00006 0.00006 -0.09515 D6 -2.81007 0.00000 0.00000 -0.00017 -0.00017 -2.81024 D7 1.73960 0.00000 0.00000 0.00012 0.00012 1.73972 D8 -2.98725 0.00000 0.00000 0.00005 0.00005 -2.98721 D9 0.58107 0.00000 0.00000 -0.00018 -0.00018 0.58089 D10 -1.15245 0.00000 0.00000 0.00011 0.00011 -1.15234 D11 2.98717 0.00000 0.00000 0.00010 0.00010 2.98727 D12 -0.58085 0.00000 0.00000 -0.00015 -0.00015 -0.58100 D13 1.15219 0.00000 0.00000 0.00017 0.00017 1.15236 D14 0.09519 0.00000 0.00000 0.00005 0.00005 0.09524 D15 2.81035 0.00000 0.00000 -0.00019 -0.00019 2.81015 D16 -1.73979 0.00000 0.00000 0.00012 0.00012 -1.73967 D17 0.54966 0.00000 0.00000 0.00097 0.00097 0.55063 D18 -1.55895 0.00000 0.00000 0.00102 0.00102 -1.55792 D19 2.72459 0.00000 0.00000 0.00099 0.00099 2.72558 D20 -3.00597 0.00000 0.00000 0.00072 0.00072 -3.00526 D21 1.16860 0.00000 0.00000 0.00077 0.00077 1.16937 D22 -0.83105 0.00000 0.00000 0.00074 0.00074 -0.83031 D23 -1.21409 0.00000 0.00000 0.00077 0.00077 -1.21332 D24 2.96048 0.00000 0.00000 0.00083 0.00083 2.96131 D25 0.96084 0.00000 0.00000 0.00079 0.00079 0.96163 D26 -0.99683 0.00000 0.00000 0.00041 0.00041 -0.99642 D27 3.03956 0.00000 0.00000 0.00042 0.00042 3.03998 D28 1.00121 0.00000 0.00000 0.00032 0.00032 1.00153 D29 -3.11099 0.00000 0.00000 0.00043 0.00043 -3.11056 D30 0.92540 0.00000 0.00000 0.00044 0.00044 0.92583 D31 -1.11295 0.00000 0.00000 0.00034 0.00034 -1.11262 D32 1.12680 0.00000 0.00000 0.00034 0.00034 1.12714 D33 -1.12000 0.00000 0.00000 0.00035 0.00035 -1.11965 D34 3.12484 0.00000 0.00000 0.00024 0.00024 3.12508 D35 -2.72629 0.00000 0.00000 0.00104 0.00104 -2.72524 D36 1.55721 0.00000 0.00000 0.00107 0.00107 1.55828 D37 -0.55129 0.00000 0.00000 0.00100 0.00100 -0.55029 D38 0.82965 0.00000 0.00000 0.00082 0.00082 0.83046 D39 -1.17004 0.00000 0.00000 0.00084 0.00084 -1.16920 D40 3.00464 0.00000 0.00000 0.00077 0.00077 3.00541 D41 -0.96220 0.00000 0.00000 0.00077 0.00077 -0.96142 D42 -2.96188 0.00000 0.00000 0.00080 0.00080 -2.96108 D43 1.21280 0.00000 0.00000 0.00073 0.00073 1.21353 D44 0.99615 0.00000 0.00000 0.00046 0.00046 0.99661 D45 -3.04023 0.00000 0.00000 0.00049 0.00049 -3.03974 D46 -1.00187 0.00000 0.00000 0.00056 0.00056 -1.00131 D47 3.11032 0.00000 0.00000 0.00043 0.00043 3.11075 D48 -0.92606 0.00000 0.00000 0.00046 0.00046 -0.92559 D49 1.11231 0.00000 0.00000 0.00053 0.00053 1.11284 D50 -1.12734 0.00000 0.00000 0.00037 0.00037 -1.12698 D51 1.11946 0.00000 0.00000 0.00040 0.00040 1.11986 D52 -3.12536 0.00000 0.00000 0.00047 0.00047 -3.12489 D53 0.00108 0.00000 0.00000 -0.00129 -0.00129 -0.00021 D54 2.09847 0.00000 0.00000 -0.00138 -0.00138 2.09709 D55 -2.16619 0.00000 0.00000 -0.00134 -0.00134 -2.16753 D56 2.16847 0.00000 0.00000 -0.00137 -0.00137 2.16710 D57 -2.01731 0.00000 0.00000 -0.00147 -0.00147 -2.01878 D58 0.00121 0.00000 0.00000 -0.00143 -0.00143 -0.00022 D59 -2.09614 0.00000 0.00000 -0.00140 -0.00140 -2.09754 D60 0.00126 0.00000 0.00000 -0.00150 -0.00150 -0.00024 D61 2.01978 0.00000 0.00000 -0.00146 -0.00146 2.01832 D62 0.00041 0.00000 0.00000 -0.00051 -0.00051 -0.00010 D63 1.77302 0.00000 0.00000 -0.00018 -0.00018 1.77284 D64 -1.91782 0.00001 0.00000 -0.00016 -0.00016 -1.91798 D65 -1.77248 0.00000 0.00000 -0.00034 -0.00034 -1.77282 D66 0.00013 0.00000 0.00000 -0.00001 -0.00001 0.00012 D67 2.59248 0.00000 0.00000 0.00001 0.00001 2.59249 D68 1.91838 0.00000 0.00000 -0.00054 -0.00054 1.91784 D69 -2.59220 0.00000 0.00000 -0.00020 -0.00020 -2.59240 D70 0.00015 0.00000 0.00000 -0.00019 -0.00019 -0.00004 D71 2.16013 0.00000 0.00000 0.00080 0.00080 2.16094 D72 0.18660 0.00000 0.00000 0.00088 0.00088 0.18748 D73 -2.47226 0.00000 0.00000 0.00070 0.00070 -2.47155 D74 -2.16042 0.00000 0.00000 -0.00048 -0.00048 -2.16090 D75 -0.18686 0.00000 0.00000 -0.00055 -0.00055 -0.18741 D76 2.47205 0.00000 0.00000 -0.00060 -0.00060 2.47145 D77 0.30077 0.00000 0.00000 0.00111 0.00111 0.30188 D78 2.37538 0.00000 0.00000 0.00111 0.00111 2.37649 D79 -1.78389 0.00000 0.00000 0.00110 0.00110 -1.78279 D80 -0.30067 -0.00001 0.00000 -0.00124 -0.00124 -0.30191 D81 -2.37534 0.00000 0.00000 -0.00113 -0.00113 -2.37646 D82 1.78398 0.00001 0.00000 -0.00121 -0.00121 1.78277 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.002654 0.001800 NO RMS Displacement 0.000568 0.001200 YES Predicted change in Energy=-2.586142D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.579691 -2.121588 0.076547 2 1 0 2.113012 -2.661401 0.896639 3 6 0 2.579520 -0.710151 0.076772 4 1 0 2.112685 -0.170719 0.897024 5 6 0 2.902018 -0.049252 -1.094240 6 1 0 2.764500 1.029689 -1.146566 7 6 0 2.902348 -2.782043 -1.094662 8 1 0 2.765043 -3.860992 -1.147368 9 6 0 3.909939 -2.194202 -2.060740 10 1 0 3.738552 -2.586918 -3.072032 11 1 0 4.907298 -2.555269 -1.774210 12 6 0 3.909870 -0.636541 -2.060381 13 1 0 4.907128 -0.275517 -1.773447 14 1 0 3.738673 -0.243383 -3.071532 15 6 0 1.077702 -2.107296 -2.323678 16 6 0 1.077665 -0.723895 -2.323517 17 1 0 1.405674 -2.761782 -3.119613 18 1 0 1.405536 -0.069304 -3.119412 19 8 0 0.013818 -0.271654 -1.546475 20 8 0 0.013890 -2.559716 -1.546693 21 6 0 -0.784500 -1.415798 -1.278837 22 1 0 -1.083170 -1.415861 -0.226846 23 1 0 -1.673137 -1.415795 -1.934819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087078 0.000000 3 C 1.411437 2.167300 0.000000 4 H 2.167295 2.490682 1.087077 0.000000 5 C 2.401919 3.377788 1.382773 2.145445 0.000000 6 H 3.385366 4.268871 2.134904 2.458068 1.088927 7 C 1.382765 2.145434 2.401918 3.377779 2.732791 8 H 2.134912 2.458074 3.385371 4.268867 3.814571 9 C 2.518498 3.491893 2.922564 4.009111 2.559461 10 H 3.387188 4.289322 3.844552 4.922892 3.324335 11 H 3.005185 3.866877 3.499878 4.542184 3.280797 12 C 2.922534 4.009080 2.518466 3.491863 1.514630 13 H 3.499631 4.541903 3.004991 3.866692 2.129080 14 H 3.844645 4.923004 3.387229 4.289353 2.155774 15 C 2.831476 3.427732 3.157473 3.898005 3.012507 16 C 3.157520 3.898112 2.831456 3.427704 2.300984 17 H 3.464622 4.079299 3.975422 4.831857 3.701216 18 H 3.975508 4.831993 3.464753 4.079473 2.518171 19 O 3.555301 4.010775 3.067579 3.222750 2.931839 20 O 3.067605 3.222813 3.555135 4.010486 3.853366 21 C 3.694995 3.831423 3.694894 3.831223 3.935980 22 H 3.742545 3.609594 3.742394 3.609287 4.301362 23 H 4.757129 4.889132 4.757049 4.888966 4.848304 6 7 8 9 10 6 H 0.000000 7 C 3.814576 0.000000 8 H 4.890681 1.088927 0.000000 9 C 3.541358 1.514629 2.218834 0.000000 10 H 4.211418 2.155761 2.505059 1.098322 0.000000 11 H 4.223440 2.129093 2.585943 1.098724 1.746801 12 C 2.218840 2.559471 3.541371 1.557661 2.203805 13 H 2.586000 3.280634 4.223284 2.181347 2.897321 14 H 2.505039 3.324492 4.211586 2.203798 2.343535 15 C 3.751208 2.301108 2.703013 2.845743 2.805387 16 C 2.702903 3.012561 3.751260 3.201973 3.333384 17 H 4.484928 2.518108 2.635507 2.777535 2.339907 18 H 2.635658 3.701218 4.484877 3.450799 3.432723 19 O 3.069149 3.853543 4.540031 4.374977 4.643428 20 O 4.539800 2.932056 3.069467 3.946776 4.024985 21 C 4.311995 3.936165 4.312252 4.822349 5.004506 22 H 4.650932 4.301617 4.651319 5.375883 5.719743 23 H 5.127802 4.848459 5.128012 5.638484 5.652536 11 12 13 14 15 11 H 0.000000 12 C 2.181347 0.000000 13 H 2.279752 1.098724 0.000000 14 H 2.897161 1.098320 1.746809 0.000000 15 C 3.894664 3.202128 4.280499 3.333801 0.000000 16 C 4.280393 2.845743 3.894664 2.805599 1.383401 17 H 3.756878 3.451031 4.500429 3.433298 1.081402 18 H 4.500215 2.777587 3.757033 2.340112 2.212257 19 O 5.404897 3.946703 4.898573 4.025065 2.259531 20 O 4.898697 4.375058 5.404883 4.643764 1.392869 21 C 5.825836 4.822361 5.825763 5.004739 2.244473 22 H 6.291128 5.375838 6.290948 5.719887 3.089361 23 H 6.680293 5.638525 6.680281 5.652818 2.862953 16 17 18 19 20 16 C 0.000000 17 H 2.212316 0.000000 18 H 1.081406 2.692478 0.000000 19 O 1.392870 3.257724 2.109966 0.000000 20 O 2.259493 2.109969 3.257649 2.288062 0.000000 21 C 2.244492 3.161802 3.161807 1.420566 1.420466 22 H 3.089345 4.046473 4.046457 2.062526 2.062508 23 H 2.862992 3.562933 3.562938 2.075014 2.074911 21 22 23 21 C 0.000000 22 H 1.093566 0.000000 23 H 1.104530 1.806995 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 0.813741 -0.705843 1.466695 2 1 0 0.370525 -1.245560 2.299764 3 6 0 0.813635 0.705595 1.466794 4 1 0 0.370313 1.245122 2.299928 5 6 0 1.102764 1.366373 0.287033 6 1 0 0.963859 2.445315 0.238535 7 6 0 1.102968 -1.366418 0.286853 8 1 0 0.964176 -2.445366 0.238169 9 6 0 2.082731 -0.778710 -0.707513 10 1 0 1.882668 -1.171510 -1.713492 11 1 0 3.087813 -1.139795 -0.449399 12 6 0 2.082737 0.778951 -0.707296 13 1 0 3.087759 1.139957 -0.448842 14 1 0 1.882901 1.172025 -1.713211 15 6 0 -0.755829 -0.691703 -0.889893 16 6 0 -0.755804 0.691698 -0.889858 17 1 0 -0.450628 -1.346276 -1.694764 18 1 0 -0.450648 1.346203 -1.694807 19 8 0 -1.797128 1.144057 -0.082949 20 8 0 -1.797157 -1.144005 -0.082959 21 6 0 -2.587568 -0.000027 0.207366 22 1 0 -2.856231 0.000018 1.267416 23 1 0 -3.494481 -0.000045 -0.423107 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534522 0.9990556 0.9274282 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1468864647 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise2\endo_IRC_frame46TSB3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000101 0.000008 -0.000027 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586533 A.U. after 7 cycles NFock= 7 Conv=0.68D-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 0.000002484 0.000000202 0.000000471 2 1 0.000000965 0.000000342 -0.000000356 3 6 -0.000000640 0.000000362 -0.000001782 4 1 0.000001044 0.000000178 -0.000000062 5 6 0.000002981 -0.000000052 0.000003112 6 1 -0.000000359 -0.000000032 -0.000001479 7 6 -0.000000898 -0.000000008 -0.000001245 8 1 0.000001094 -0.000000094 0.000001043 9 6 0.000000134 -0.000000747 -0.000001155 10 1 -0.000000649 0.000000022 -0.000001120 11 1 -0.000000431 -0.000000141 -0.000001530 12 6 -0.000001403 -0.000000969 -0.000001331 13 1 -0.000000051 0.000000133 -0.000001798 14 1 -0.000001073 0.000000009 -0.000000825 15 6 -0.000006428 0.000005632 0.000006156 16 6 0.000001460 0.000001036 -0.000003846 17 1 -0.000003129 0.000001776 -0.000001296 18 1 0.000001309 0.000002165 0.000002534 19 8 -0.000015344 -0.000021577 -0.000002390 20 8 0.000015322 -0.000024989 -0.000000315 21 6 0.000002705 0.000034694 0.000002881 22 1 0.000001762 -0.000003364 0.000001889 23 1 -0.000000854 0.000005423 0.000002444 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034694 RMS 0.000006648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021466 RMS 0.000002765 Search for a saddle point. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03889 0.00049 0.00211 0.00343 0.00544 Eigenvalues --- 0.01345 0.01445 0.01494 0.01605 0.02303 Eigenvalues --- 0.02425 0.02532 0.02822 0.03210 0.03539 Eigenvalues --- 0.03634 0.04079 0.04362 0.04647 0.05173 Eigenvalues --- 0.05191 0.05470 0.07016 0.07203 0.07500 Eigenvalues --- 0.07506 0.07956 0.08524 0.09165 0.09535 Eigenvalues --- 0.09605 0.10177 0.10659 0.10996 0.11804 Eigenvalues --- 0.11868 0.12665 0.14572 0.18602 0.18952 Eigenvalues --- 0.23132 0.25510 0.25849 0.25894 0.28658 Eigenvalues --- 0.29272 0.29885 0.30411 0.31511 0.31912 Eigenvalues --- 0.31959 0.32761 0.33980 0.35268 0.35272 Eigenvalues --- 0.35973 0.36064 0.37367 0.38793 0.39104 Eigenvalues --- 0.41576 0.41601 0.43843 Eigenvectors required to have negative eigenvalues: R11 R8 D67 D69 D73 1 0.56457 0.55813 0.17567 -0.17485 -0.15384 D76 R17 D9 D12 D37 1 0.15260 -0.12347 -0.11860 0.11687 0.11269 RFO step: Lambda0=9.253199248D-11 Lambda=-1.16490977D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00010940 RMS(Int)= 0.00000001 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 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R2 2.66723 0.00000 0.00000 0.00000 0.00000 2.66723 R3 2.61305 0.00000 0.00000 0.00001 0.00001 2.61306 R4 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R5 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R6 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R7 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R8 4.34823 0.00000 0.00000 0.00007 0.00007 4.34830 R9 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R10 2.86223 0.00000 0.00000 0.00000 0.00000 2.86224 R11 4.34846 0.00000 0.00000 -0.00008 -0.00008 4.34838 R12 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R13 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R14 2.94355 0.00000 0.00000 0.00000 0.00000 2.94355 R15 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R16 2.07552 0.00000 0.00000 0.00000 0.00000 2.07552 R17 2.61425 0.00000 0.00000 0.00000 0.00000 2.61425 R18 2.04355 0.00000 0.00000 0.00000 0.00000 2.04356 R19 2.63214 0.00000 0.00000 -0.00002 -0.00002 2.63212 R20 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R21 2.63214 0.00000 0.00000 -0.00001 -0.00001 2.63213 R22 2.68448 -0.00002 0.00000 -0.00011 -0.00011 2.68437 R23 2.68429 0.00002 0.00000 0.00013 0.00013 2.68442 R24 2.06654 0.00000 0.00000 0.00001 0.00001 2.06655 R25 2.08726 0.00000 0.00000 0.00000 0.00000 2.08726 A1 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A2 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A3 2.06894 0.00000 0.00000 0.00000 0.00000 2.06894 A4 2.09024 0.00000 0.00000 0.00001 0.00001 2.09024 A5 2.06893 0.00000 0.00000 0.00000 0.00000 2.06893 A6 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A7 2.07694 0.00000 0.00000 0.00001 0.00001 2.07695 A8 2.10605 0.00000 0.00000 0.00001 0.00001 2.10605 A9 1.69852 0.00000 0.00000 -0.00001 -0.00001 1.69851 A10 2.02369 0.00000 0.00000 -0.00001 -0.00001 2.02369 A11 1.73626 0.00000 0.00000 -0.00001 -0.00001 1.73625 A12 1.64398 0.00000 0.00000 -0.00002 -0.00002 1.64395 A13 2.07697 0.00000 0.00000 -0.00001 -0.00001 2.07695 A14 2.10610 0.00000 0.00000 -0.00002 -0.00002 2.10608 A15 1.69844 0.00000 0.00000 0.00004 0.00004 1.69848 A16 2.02368 0.00000 0.00000 0.00000 0.00000 2.02368 A17 1.73626 0.00000 0.00000 0.00001 0.00001 1.73626 A18 1.64389 0.00000 0.00000 0.00002 0.00002 1.64391 A19 1.92273 0.00000 0.00000 0.00001 0.00001 1.92273 A20 1.88598 0.00000 0.00000 0.00000 0.00000 1.88598 A21 1.96918 0.00000 0.00000 -0.00001 -0.00001 1.96917 A22 1.83824 0.00000 0.00000 0.00000 0.00000 1.83824 A23 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A24 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A25 1.96917 0.00000 0.00000 0.00001 0.00001 1.96918 A26 1.88596 0.00000 0.00000 0.00000 0.00000 1.88596 A27 1.92275 0.00000 0.00000 0.00000 0.00000 1.92274 A28 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A29 1.93666 0.00000 0.00000 0.00000 0.00000 1.93667 A30 1.83826 0.00000 0.00000 0.00000 0.00000 1.83825 A31 1.86835 0.00000 0.00000 0.00002 0.00002 1.86837 A32 1.54595 0.00000 0.00000 0.00007 0.00007 1.54601 A33 1.78486 0.00000 0.00000 0.00000 0.00000 1.78486 A34 2.22096 0.00000 0.00000 -0.00007 -0.00007 2.22089 A35 1.90152 0.00000 0.00000 0.00004 0.00004 1.90156 A36 2.03267 0.00000 0.00000 -0.00002 -0.00002 2.03265 A37 1.86841 0.00000 0.00000 -0.00002 -0.00002 1.86839 A38 1.54612 0.00000 0.00000 -0.00006 -0.00006 1.54606 A39 1.78476 0.00000 0.00000 0.00007 0.00007 1.78483 A40 2.22084 0.00000 0.00000 0.00005 0.00005 2.22089 A41 1.90156 0.00000 0.00000 -0.00002 -0.00002 1.90155 A42 2.03266 0.00000 0.00000 -0.00003 -0.00003 2.03263 A43 1.84712 0.00001 0.00000 0.00009 0.00009 1.84721 A44 1.84720 -0.00001 0.00000 0.00000 0.00000 1.84719 A45 1.87258 0.00000 0.00000 0.00002 0.00002 1.87260 A46 1.91216 0.00000 0.00000 0.00006 0.00006 1.91222 A47 1.91796 -0.00001 0.00000 -0.00002 -0.00002 1.91794 A48 1.91225 0.00000 0.00000 -0.00007 -0.00007 1.91219 A49 1.91794 0.00000 0.00000 0.00001 0.00001 1.91795 A50 1.93007 0.00000 0.00000 -0.00001 -0.00001 1.93005 D1 -0.00003 0.00000 0.00000 0.00002 0.00002 -0.00001 D2 -2.89300 0.00000 0.00000 0.00000 0.00000 -2.89300 D3 2.89297 0.00000 0.00000 -0.00001 -0.00001 2.89297 D4 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 D5 -0.09515 0.00000 0.00000 -0.00004 -0.00004 -0.09519 D6 -2.81024 0.00000 0.00000 0.00003 0.00003 -2.81021 D7 1.73972 0.00000 0.00000 -0.00001 -0.00001 1.73970 D8 -2.98721 0.00000 0.00000 -0.00002 -0.00002 -2.98722 D9 0.58089 0.00000 0.00000 0.00005 0.00005 0.58094 D10 -1.15234 0.00000 0.00000 0.00001 0.00001 -1.15233 D11 2.98727 0.00000 0.00000 -0.00002 -0.00002 2.98725 D12 -0.58100 0.00000 0.00000 0.00003 0.00003 -0.58098 D13 1.15236 0.00000 0.00000 0.00000 0.00000 1.15236 D14 0.09524 0.00000 0.00000 -0.00003 -0.00003 0.09521 D15 2.81015 0.00000 0.00000 0.00001 0.00001 2.81016 D16 -1.73967 0.00000 0.00000 -0.00002 -0.00002 -1.73969 D17 0.55063 0.00000 0.00000 -0.00005 -0.00005 0.55058 D18 -1.55792 0.00000 0.00000 -0.00006 -0.00006 -1.55798 D19 2.72558 0.00000 0.00000 -0.00005 -0.00005 2.72553 D20 -3.00526 0.00000 0.00000 -0.00001 -0.00001 -3.00527 D21 1.16937 0.00000 0.00000 -0.00001 -0.00001 1.16936 D22 -0.83031 0.00000 0.00000 0.00000 0.00000 -0.83031 D23 -1.21332 0.00000 0.00000 -0.00003 -0.00003 -1.21335 D24 2.96131 0.00000 0.00000 -0.00003 -0.00003 2.96128 D25 0.96163 0.00000 0.00000 -0.00003 -0.00003 0.96160 D26 -0.99642 0.00000 0.00000 -0.00003 -0.00003 -0.99645 D27 3.03998 0.00000 0.00000 -0.00006 -0.00006 3.03991 D28 1.00153 0.00000 0.00000 -0.00003 -0.00003 1.00150 D29 -3.11056 0.00000 0.00000 -0.00004 -0.00004 -3.11060 D30 0.92583 0.00000 0.00000 -0.00007 -0.00007 0.92576 D31 -1.11262 0.00000 0.00000 -0.00004 -0.00004 -1.11265 D32 1.12714 0.00000 0.00000 -0.00003 -0.00003 1.12711 D33 -1.11965 0.00000 0.00000 -0.00006 -0.00006 -1.11971 D34 3.12508 0.00000 0.00000 -0.00003 -0.00003 3.12506 D35 -2.72524 0.00000 0.00000 -0.00008 -0.00008 -2.72532 D36 1.55828 0.00000 0.00000 -0.00008 -0.00008 1.55820 D37 -0.55029 0.00000 0.00000 -0.00008 -0.00008 -0.55037 D38 0.83046 0.00000 0.00000 0.00000 0.00000 0.83046 D39 -1.16920 0.00000 0.00000 -0.00001 -0.00001 -1.16921 D40 3.00541 0.00000 0.00000 -0.00001 -0.00001 3.00541 D41 -0.96142 0.00000 0.00000 -0.00002 -0.00002 -0.96145 D42 -2.96108 0.00000 0.00000 -0.00003 -0.00003 -2.96112 D43 1.21353 0.00000 0.00000 -0.00003 -0.00003 1.21350 D44 0.99661 0.00000 0.00000 -0.00004 -0.00004 0.99656 D45 -3.03974 0.00000 0.00000 -0.00008 -0.00008 -3.03982 D46 -1.00131 0.00000 0.00000 -0.00009 -0.00009 -1.00141 D47 3.11075 0.00000 0.00000 -0.00004 -0.00004 3.11071 D48 -0.92559 0.00000 0.00000 -0.00009 -0.00009 -0.92568 D49 1.11284 0.00000 0.00000 -0.00010 -0.00010 1.11274 D50 -1.12698 0.00000 0.00000 -0.00004 -0.00004 -1.12701 D51 1.11986 0.00000 0.00000 -0.00008 -0.00008 1.11978 D52 -3.12489 0.00000 0.00000 -0.00009 -0.00009 -3.12498 D53 -0.00021 0.00000 0.00000 0.00008 0.00008 -0.00013 D54 2.09709 0.00000 0.00000 0.00008 0.00008 2.09717 D55 -2.16753 0.00000 0.00000 0.00008 0.00008 -2.16746 D56 2.16710 0.00000 0.00000 0.00008 0.00008 2.16718 D57 -2.01878 0.00000 0.00000 0.00008 0.00008 -2.01870 D58 -0.00022 0.00000 0.00000 0.00007 0.00007 -0.00015 D59 -2.09754 0.00000 0.00000 0.00008 0.00008 -2.09746 D60 -0.00024 0.00000 0.00000 0.00008 0.00008 -0.00015 D61 2.01832 0.00000 0.00000 0.00008 0.00008 2.01840 D62 -0.00010 0.00000 0.00000 0.00004 0.00004 -0.00007 D63 1.77284 0.00000 0.00000 -0.00003 -0.00003 1.77281 D64 -1.91798 0.00000 0.00000 -0.00002 -0.00002 -1.91800 D65 -1.77282 0.00000 0.00000 -0.00003 -0.00003 -1.77285 D66 0.00012 0.00000 0.00000 -0.00010 -0.00010 0.00002 D67 2.59249 0.00000 0.00000 -0.00009 -0.00009 2.59239 D68 1.91784 0.00000 0.00000 0.00006 0.00006 1.91790 D69 -2.59240 0.00000 0.00000 0.00000 0.00000 -2.59241 D70 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D71 2.16094 0.00000 0.00000 -0.00021 -0.00021 2.16072 D72 0.18748 0.00000 0.00000 -0.00025 -0.00025 0.18724 D73 -2.47155 0.00000 0.00000 -0.00015 -0.00015 -2.47170 D74 -2.16090 0.00000 0.00000 0.00022 0.00022 -2.16068 D75 -0.18741 0.00000 0.00000 0.00022 0.00022 -0.18719 D76 2.47145 0.00000 0.00000 0.00026 0.00026 2.47170 D77 0.30188 0.00000 0.00000 -0.00038 -0.00038 0.30150 D78 2.37649 0.00000 0.00000 -0.00041 -0.00041 2.37609 D79 -1.78279 0.00000 0.00000 -0.00040 -0.00040 -1.78318 D80 -0.30191 0.00000 0.00000 0.00039 0.00039 -0.30152 D81 -2.37646 0.00000 0.00000 0.00034 0.00034 -2.37613 D82 1.78277 0.00000 0.00000 0.00039 0.00039 1.78316 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000707 0.001800 YES RMS Displacement 0.000109 0.001200 YES Predicted change in Energy=-5.778184D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0871 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4114 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3828 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0871 -DE/DX = 0.0 ! ! R5 R(3,5) 1.3828 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0889 -DE/DX = 0.0 ! ! R7 R(5,12) 1.5146 -DE/DX = 0.0 ! ! R8 R(5,16) 2.301 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0889 -DE/DX = 0.0 ! ! R10 R(7,9) 1.5146 -DE/DX = 0.0 ! ! R11 R(7,15) 2.3011 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0983 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0987 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5577 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0987 -DE/DX = 0.0 ! ! R16 R(12,14) 1.0983 -DE/DX = 0.0 ! ! R17 R(15,16) 1.3834 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0814 -DE/DX = 0.0 ! ! R19 R(15,20) 1.3929 -DE/DX = 0.0 ! ! R20 R(16,18) 1.0814 -DE/DX = 0.0 ! ! R21 R(16,19) 1.3929 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4206 -DE/DX = 0.0 ! ! R23 R(20,21) 1.4205 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0936 -DE/DX = 0.0 ! ! R25 R(21,23) 1.1045 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.7621 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.1307 -DE/DX = 0.0 ! ! A3 A(3,1,7) 118.5416 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.7617 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.5411 -DE/DX = 0.0 ! ! A6 A(4,3,5) 120.1312 -DE/DX = 0.0 ! ! A7 A(3,5,6) 119.0 -DE/DX = 0.0 ! ! A8 A(3,5,12) 120.6675 -DE/DX = 0.0 ! ! A9 A(3,5,16) 97.318 -DE/DX = 0.0 ! ! A10 A(6,5,12) 115.949 -DE/DX = 0.0 ! ! A11 A(6,5,16) 99.4803 -DE/DX = 0.0 ! ! A12 A(12,5,16) 94.1928 -DE/DX = 0.0 ! ! A13 A(1,7,8) 119.0014 -DE/DX = 0.0 ! ! A14 A(1,7,9) 120.6706 -DE/DX = 0.0 ! ! A15 A(1,7,15) 97.3137 -DE/DX = 0.0 ! ! A16 A(8,7,9) 115.9484 -DE/DX = 0.0 ! ! A17 A(8,7,15) 99.4801 -DE/DX = 0.0 ! ! A18 A(9,7,15) 94.1879 -DE/DX = 0.0 ! ! A19 A(7,9,10) 110.1642 -DE/DX = 0.0 ! ! A20 A(7,9,11) 108.0585 -DE/DX = 0.0 ! ! A21 A(7,9,12) 112.8259 -DE/DX = 0.0 ! ! A22 A(10,9,11) 105.3233 -DE/DX = 0.0 ! ! A23 A(10,9,12) 110.963 -DE/DX = 0.0 ! ! A24 A(11,9,12) 109.184 -DE/DX = 0.0 ! ! A25 A(5,12,9) 112.8252 -DE/DX = 0.0 ! ! A26 A(5,12,13) 108.0576 -DE/DX = 0.0 ! ! A27 A(5,12,14) 110.1654 -DE/DX = 0.0 ! ! A28 A(9,12,13) 109.1841 -DE/DX = 0.0 ! ! A29 A(9,12,14) 110.9626 -DE/DX = 0.0 ! ! A30 A(13,12,14) 105.3243 -DE/DX = 0.0 ! ! A31 A(7,15,16) 107.0488 -DE/DX = 0.0 ! ! A32 A(7,15,17) 88.5762 -DE/DX = 0.0 ! ! A33 A(7,15,20) 102.2651 -DE/DX = 0.0 ! ! A34 A(16,15,17) 127.2514 -DE/DX = 0.0 ! ! A35 A(16,15,20) 108.949 -DE/DX = 0.0 ! ! A36 A(17,15,20) 116.4635 -DE/DX = 0.0 ! ! A37 A(5,16,15) 107.052 -DE/DX = 0.0 ! ! A38 A(5,16,18) 88.5862 -DE/DX = 0.0 ! ! A39 A(5,16,19) 102.2593 -DE/DX = 0.0 ! ! A40 A(15,16,18) 127.2447 -DE/DX = 0.0 ! ! A41 A(15,16,19) 108.9515 -DE/DX = 0.0 ! ! A42 A(18,16,19) 116.4629 -DE/DX = 0.0 ! ! A43 A(16,19,21) 105.8323 -DE/DX = 0.0 ! ! A44 A(15,20,21) 105.8365 -DE/DX = 0.0 ! ! A45 A(19,21,20) 107.2907 -DE/DX = 0.0 ! ! A46 A(19,21,22) 109.5585 -DE/DX = 0.0 ! ! A47 A(19,21,23) 109.8911 -DE/DX = 0.0 ! ! A48 A(20,21,22) 109.5641 -DE/DX = 0.0 ! ! A49 A(20,21,23) 109.8897 -DE/DX = 0.0 ! ! A50 A(22,21,23) 110.5846 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.0017 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -165.7567 -DE/DX = 0.0 ! ! D3 D(7,1,3,4) 165.7552 -DE/DX = 0.0 ! ! D4 D(7,1,3,5) 0.0001 -DE/DX = 0.0 ! ! D5 D(2,1,7,8) -5.4515 -DE/DX = 0.0 ! ! D6 D(2,1,7,9) -161.0147 -DE/DX = 0.0 ! ! D7 D(2,1,7,15) 99.6786 -DE/DX = 0.0 ! ! D8 D(3,1,7,8) -171.1543 -DE/DX = 0.0 ! ! D9 D(3,1,7,9) 33.2824 -DE/DX = 0.0 ! ! D10 D(3,1,7,15) -66.0243 -DE/DX = 0.0 ! ! D11 D(1,3,5,6) 171.1579 -DE/DX = 0.0 ! ! D12 D(1,3,5,12) -33.2891 -DE/DX = 0.0 ! ! D13 D(1,3,5,16) 66.0253 -DE/DX = 0.0 ! ! D14 D(4,3,5,6) 5.4569 -DE/DX = 0.0 ! ! D15 D(4,3,5,12) 161.01 -DE/DX = 0.0 ! ! D16 D(4,3,5,16) -99.6756 -DE/DX = 0.0 ! ! D17 D(3,5,12,9) 31.5489 -DE/DX = 0.0 ! ! D18 D(3,5,12,13) -89.2624 -DE/DX = 0.0 ! ! D19 D(3,5,12,14) 156.1642 -DE/DX = 0.0 ! ! D20 D(6,5,12,9) -172.1885 -DE/DX = 0.0 ! ! D21 D(6,5,12,13) 67.0002 -DE/DX = 0.0 ! ! D22 D(6,5,12,14) -47.5731 -DE/DX = 0.0 ! ! D23 D(16,5,12,9) -69.5181 -DE/DX = 0.0 ! ! D24 D(16,5,12,13) 169.6706 -DE/DX = 0.0 ! ! D25 D(16,5,12,14) 55.0973 -DE/DX = 0.0 ! ! D26 D(3,5,16,15) -57.0905 -DE/DX = 0.0 ! ! D27 D(3,5,16,18) 174.1779 -DE/DX = 0.0 ! ! D28 D(3,5,16,19) 57.3833 -DE/DX = 0.0 ! ! D29 D(6,5,16,15) -178.222 -DE/DX = 0.0 ! ! D30 D(6,5,16,18) 53.0464 -DE/DX = 0.0 ! ! D31 D(6,5,16,19) -63.7481 -DE/DX = 0.0 ! ! D32 D(12,5,16,15) 64.5804 -DE/DX = 0.0 ! ! D33 D(12,5,16,18) -64.1513 -DE/DX = 0.0 ! ! D34 D(12,5,16,19) 179.0542 -DE/DX = 0.0 ! ! D35 D(1,7,9,10) -156.145 -DE/DX = 0.0 ! ! D36 D(1,7,9,11) 89.2829 -DE/DX = 0.0 ! ! D37 D(1,7,9,12) -31.5295 -DE/DX = 0.0 ! ! D38 D(8,7,9,10) 47.582 -DE/DX = 0.0 ! ! D39 D(8,7,9,11) -66.9901 -DE/DX = 0.0 ! ! D40 D(8,7,9,12) 172.1976 -DE/DX = 0.0 ! ! D41 D(15,7,9,10) -55.0855 -DE/DX = 0.0 ! ! D42 D(15,7,9,11) -169.6577 -DE/DX = 0.0 ! ! D43 D(15,7,9,12) 69.53 -DE/DX = 0.0 ! ! D44 D(1,7,15,16) 57.1013 -DE/DX = 0.0 ! ! D45 D(1,7,15,17) -174.1643 -DE/DX = 0.0 ! ! D46 D(1,7,15,20) -57.3709 -DE/DX = 0.0 ! ! D47 D(8,7,15,16) 178.2331 -DE/DX = 0.0 ! ! D48 D(8,7,15,17) -53.0326 -DE/DX = 0.0 ! ! D49 D(8,7,15,20) 63.7608 -DE/DX = 0.0 ! ! D50 D(9,7,15,16) -64.571 -DE/DX = 0.0 ! ! D51 D(9,7,15,17) 64.1634 -DE/DX = 0.0 ! ! D52 D(9,7,15,20) -179.0432 -DE/DX = 0.0 ! ! D53 D(7,9,12,5) -0.0121 -DE/DX = 0.0 ! ! D54 D(7,9,12,13) 120.1545 -DE/DX = 0.0 ! ! D55 D(7,9,12,14) -124.1906 -DE/DX = 0.0 ! ! D56 D(10,9,12,5) 124.1658 -DE/DX = 0.0 ! ! D57 D(10,9,12,13) -115.6676 -DE/DX = 0.0 ! ! D58 D(10,9,12,14) -0.0127 -DE/DX = 0.0 ! ! D59 D(11,9,12,5) -120.1803 -DE/DX = 0.0 ! ! D60 D(11,9,12,13) -0.0137 -DE/DX = 0.0 ! ! D61 D(11,9,12,14) 115.6412 -DE/DX = 0.0 ! ! D62 D(7,15,16,5) -0.006 -DE/DX = 0.0 ! ! D63 D(7,15,16,18) 101.5763 -DE/DX = 0.0 ! ! D64 D(7,15,16,19) -109.8921 -DE/DX = 0.0 ! ! D65 D(17,15,16,5) -101.5753 -DE/DX = 0.0 ! ! D66 D(17,15,16,18) 0.007 -DE/DX = 0.0 ! ! D67 D(17,15,16,19) 148.5385 -DE/DX = 0.0 ! ! D68 D(20,15,16,5) 109.8841 -DE/DX = 0.0 ! ! D69 D(20,15,16,18) -148.5336 -DE/DX = 0.0 ! ! D70 D(20,15,16,19) -0.002 -DE/DX = 0.0 ! ! D71 D(7,15,20,21) 123.8125 -DE/DX = 0.0 ! ! D72 D(16,15,20,21) 10.7419 -DE/DX = 0.0 ! ! D73 D(17,15,20,21) -141.6096 -DE/DX = 0.0 ! ! D74 D(5,16,19,21) -123.8102 -DE/DX = 0.0 ! ! D75 D(15,16,19,21) -10.7378 -DE/DX = 0.0 ! ! D76 D(18,16,19,21) 141.6036 -DE/DX = 0.0 ! ! D77 D(16,19,21,20) 17.2963 -DE/DX = 0.0 ! ! D78 D(16,19,21,22) 136.1631 -DE/DX = 0.0 ! ! D79 D(16,19,21,23) -102.1461 -DE/DX = 0.0 ! ! D80 D(15,20,21,19) -17.298 -DE/DX = 0.0 ! ! D81 D(15,20,21,22) -136.1613 -DE/DX = 0.0 ! ! D82 D(15,20,21,23) 102.1453 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.579691 -2.121588 0.076547 2 1 0 2.113012 -2.661401 0.896639 3 6 0 2.579520 -0.710151 0.076772 4 1 0 2.112685 -0.170719 0.897024 5 6 0 2.902018 -0.049252 -1.094240 6 1 0 2.764500 1.029689 -1.146566 7 6 0 2.902348 -2.782043 -1.094662 8 1 0 2.765043 -3.860992 -1.147368 9 6 0 3.909939 -2.194202 -2.060740 10 1 0 3.738552 -2.586918 -3.072032 11 1 0 4.907298 -2.555269 -1.774210 12 6 0 3.909870 -0.636541 -2.060381 13 1 0 4.907128 -0.275517 -1.773447 14 1 0 3.738673 -0.243383 -3.071532 15 6 0 1.077702 -2.107296 -2.323678 16 6 0 1.077665 -0.723895 -2.323517 17 1 0 1.405674 -2.761782 -3.119613 18 1 0 1.405536 -0.069304 -3.119412 19 8 0 0.013818 -0.271654 -1.546475 20 8 0 0.013890 -2.559716 -1.546693 21 6 0 -0.784500 -1.415798 -1.278837 22 1 0 -1.083170 -1.415861 -0.226846 23 1 0 -1.673137 -1.415795 -1.934819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087078 0.000000 3 C 1.411437 2.167300 0.000000 4 H 2.167295 2.490682 1.087077 0.000000 5 C 2.401919 3.377788 1.382773 2.145445 0.000000 6 H 3.385366 4.268871 2.134904 2.458068 1.088927 7 C 1.382765 2.145434 2.401918 3.377779 2.732791 8 H 2.134912 2.458074 3.385371 4.268867 3.814571 9 C 2.518498 3.491893 2.922564 4.009111 2.559461 10 H 3.387188 4.289322 3.844552 4.922892 3.324335 11 H 3.005185 3.866877 3.499878 4.542184 3.280797 12 C 2.922534 4.009080 2.518466 3.491863 1.514630 13 H 3.499631 4.541903 3.004991 3.866692 2.129080 14 H 3.844645 4.923004 3.387229 4.289353 2.155774 15 C 2.831476 3.427732 3.157473 3.898005 3.012507 16 C 3.157520 3.898112 2.831456 3.427704 2.300984 17 H 3.464622 4.079299 3.975422 4.831857 3.701216 18 H 3.975508 4.831993 3.464753 4.079473 2.518171 19 O 3.555301 4.010775 3.067579 3.222750 2.931839 20 O 3.067605 3.222813 3.555135 4.010486 3.853366 21 C 3.694995 3.831423 3.694894 3.831223 3.935980 22 H 3.742545 3.609594 3.742394 3.609287 4.301362 23 H 4.757129 4.889132 4.757049 4.888966 4.848304 6 7 8 9 10 6 H 0.000000 7 C 3.814576 0.000000 8 H 4.890681 1.088927 0.000000 9 C 3.541358 1.514629 2.218834 0.000000 10 H 4.211418 2.155761 2.505059 1.098322 0.000000 11 H 4.223440 2.129093 2.585943 1.098724 1.746801 12 C 2.218840 2.559471 3.541371 1.557661 2.203805 13 H 2.586000 3.280634 4.223284 2.181347 2.897321 14 H 2.505039 3.324492 4.211586 2.203798 2.343535 15 C 3.751208 2.301108 2.703013 2.845743 2.805387 16 C 2.702903 3.012561 3.751260 3.201973 3.333384 17 H 4.484928 2.518108 2.635507 2.777535 2.339907 18 H 2.635658 3.701218 4.484877 3.450799 3.432723 19 O 3.069149 3.853543 4.540031 4.374977 4.643428 20 O 4.539800 2.932056 3.069467 3.946776 4.024985 21 C 4.311995 3.936165 4.312252 4.822349 5.004506 22 H 4.650932 4.301617 4.651319 5.375883 5.719743 23 H 5.127802 4.848459 5.128012 5.638484 5.652536 11 12 13 14 15 11 H 0.000000 12 C 2.181347 0.000000 13 H 2.279752 1.098724 0.000000 14 H 2.897161 1.098320 1.746809 0.000000 15 C 3.894664 3.202128 4.280499 3.333801 0.000000 16 C 4.280393 2.845743 3.894664 2.805599 1.383401 17 H 3.756878 3.451031 4.500429 3.433298 1.081402 18 H 4.500215 2.777587 3.757033 2.340112 2.212257 19 O 5.404897 3.946703 4.898573 4.025065 2.259531 20 O 4.898697 4.375058 5.404883 4.643764 1.392869 21 C 5.825836 4.822361 5.825763 5.004739 2.244473 22 H 6.291128 5.375838 6.290948 5.719887 3.089361 23 H 6.680293 5.638525 6.680281 5.652818 2.862953 16 17 18 19 20 16 C 0.000000 17 H 2.212316 0.000000 18 H 1.081406 2.692478 0.000000 19 O 1.392870 3.257724 2.109966 0.000000 20 O 2.259493 2.109969 3.257649 2.288062 0.000000 21 C 2.244492 3.161802 3.161807 1.420566 1.420466 22 H 3.089345 4.046473 4.046457 2.062526 2.062508 23 H 2.862992 3.562933 3.562938 2.075014 2.074911 21 22 23 21 C 0.000000 22 H 1.093566 0.000000 23 H 1.104530 1.806995 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 0.813741 -0.705843 1.466695 2 1 0 0.370525 -1.245560 2.299764 3 6 0 0.813635 0.705595 1.466794 4 1 0 0.370313 1.245122 2.299928 5 6 0 1.102764 1.366373 0.287033 6 1 0 0.963859 2.445315 0.238535 7 6 0 1.102968 -1.366418 0.286853 8 1 0 0.964176 -2.445366 0.238169 9 6 0 2.082731 -0.778710 -0.707513 10 1 0 1.882668 -1.171510 -1.713492 11 1 0 3.087813 -1.139795 -0.449399 12 6 0 2.082737 0.778951 -0.707296 13 1 0 3.087759 1.139957 -0.448842 14 1 0 1.882901 1.172025 -1.713211 15 6 0 -0.755829 -0.691703 -0.889893 16 6 0 -0.755804 0.691698 -0.889858 17 1 0 -0.450628 -1.346276 -1.694764 18 1 0 -0.450648 1.346203 -1.694807 19 8 0 -1.797128 1.144057 -0.082949 20 8 0 -1.797157 -1.144005 -0.082959 21 6 0 -2.587568 -0.000027 0.207366 22 1 0 -2.856231 0.000018 1.267416 23 1 0 -3.494481 -0.000045 -0.423107 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534522 0.9990556 0.9274282 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16815 -19.16814 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18579 -10.18561 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00640 -0.83058 -0.76109 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60784 -0.60673 Alpha occ. eigenvalues -- -0.58530 -0.52881 -0.50067 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45309 -0.45144 -0.43989 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37952 -0.36269 -0.35121 -0.34582 Alpha occ. eigenvalues -- -0.32848 -0.32252 -0.31725 -0.27465 -0.19648 Alpha occ. eigenvalues -- -0.19053 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10931 0.11268 Alpha virt. eigenvalues -- 0.11966 0.13058 0.13383 0.14568 0.15450 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17520 0.18002 0.19723 Alpha virt. eigenvalues -- 0.20300 0.21252 0.24290 0.24318 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32866 0.37585 0.43553 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50574 0.53041 Alpha virt. eigenvalues -- 0.53411 0.54683 0.57017 0.57365 0.58250 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64668 0.65172 Alpha virt. eigenvalues -- 0.68028 0.69176 0.72548 0.73815 0.74707 Alpha virt. eigenvalues -- 0.76306 0.80486 0.81301 0.82475 0.83567 Alpha virt. eigenvalues -- 0.84783 0.84911 0.85914 0.86661 0.88232 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89726 0.90402 0.91949 Alpha virt. eigenvalues -- 0.95056 0.96227 0.97337 0.98559 1.01133 Alpha virt. eigenvalues -- 1.05344 1.07615 1.12040 1.12969 1.14032 Alpha virt. eigenvalues -- 1.14813 1.19961 1.20299 1.25153 1.28997 Alpha virt. eigenvalues -- 1.31430 1.32934 1.39990 1.41503 1.44139 Alpha virt. eigenvalues -- 1.46297 1.48672 1.53313 1.56393 1.58413 Alpha virt. eigenvalues -- 1.62899 1.64405 1.67980 1.73245 1.74684 Alpha virt. eigenvalues -- 1.75979 1.79219 1.85800 1.87087 1.89384 Alpha virt. eigenvalues -- 1.89863 1.94417 1.96129 1.96314 1.98887 Alpha virt. eigenvalues -- 2.01320 2.01547 2.02323 2.05930 2.07782 Alpha virt. eigenvalues -- 2.09880 2.11355 2.18118 2.18367 2.23786 Alpha virt. eigenvalues -- 2.26190 2.27829 2.27964 2.31629 2.31862 Alpha virt. eigenvalues -- 2.37241 2.41460 2.44861 2.45990 2.46405 Alpha virt. eigenvalues -- 2.48232 2.51089 2.55037 2.59077 2.63365 Alpha virt. eigenvalues -- 2.64876 2.67413 2.69191 2.70152 2.75478 Alpha virt. eigenvalues -- 2.76754 2.80347 2.88870 2.89678 2.94340 Alpha virt. eigenvalues -- 3.13276 3.13758 4.01183 4.12435 4.12773 Alpha virt. eigenvalues -- 4.22311 4.28838 4.36077 4.37991 4.44862 Alpha virt. eigenvalues -- 4.50900 4.60326 4.87096 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16815 -19.16814 -10.28602 -10.23738 -10.23677 1 1 C 1S 0.00003 0.00000 -0.00001 -0.00016 0.00014 2 2S 0.00007 -0.00003 -0.00003 -0.00021 0.00032 3 2PX -0.00007 -0.00001 0.00004 0.00009 -0.00005 4 2PY -0.00001 0.00000 -0.00001 -0.00005 -0.00003 5 2PZ -0.00003 -0.00001 -0.00004 0.00014 -0.00014 6 3S -0.00086 0.00044 0.00056 0.00021 -0.00042 7 3PX 0.00010 -0.00003 -0.00004 -0.00015 0.00041 8 3PY -0.00026 0.00013 -0.00012 0.00018 -0.00110 9 3PZ 0.00032 -0.00010 -0.00013 -0.00010 -0.00054 10 4XX 0.00009 0.00000 -0.00003 -0.00015 0.00015 11 4YY 0.00005 0.00001 -0.00001 -0.00013 0.00013 12 4ZZ 0.00004 0.00000 0.00000 -0.00014 0.00013 13 4XY 0.00001 -0.00001 0.00001 -0.00004 0.00008 14 4XZ 0.00002 0.00000 -0.00002 0.00003 -0.00002 15 4YZ 0.00001 0.00000 0.00000 0.00004 0.00001 16 2 H 1S 0.00004 -0.00001 -0.00003 0.00005 0.00002 17 2S -0.00006 0.00001 -0.00005 -0.00014 0.00013 18 3 C 1S -0.00002 0.00002 -0.00001 -0.00016 -0.00014 19 2S -0.00006 0.00006 -0.00003 -0.00021 -0.00032 20 2PX 0.00002 -0.00007 0.00004 0.00009 0.00005 21 2PY 0.00000 0.00001 0.00001 0.00005 -0.00002 22 2PZ 0.00000 -0.00003 -0.00004 0.00014 0.00014 23 3S 0.00076 -0.00060 0.00056 0.00021 0.00042 24 3PX -0.00007 0.00007 -0.00004 -0.00015 -0.00041 25 3PY -0.00022 0.00018 0.00012 -0.00018 -0.00110 26 3PZ -0.00022 0.00025 -0.00013 -0.00011 0.00054 27 4XX -0.00004 0.00008 -0.00003 -0.00015 -0.00015 28 4YY -0.00002 0.00005 -0.00001 -0.00013 -0.00013 29 4ZZ -0.00002 0.00003 0.00000 -0.00014 -0.00013 30 4XY 0.00002 0.00000 -0.00001 0.00004 0.00008 31 4XZ 0.00000 0.00002 -0.00002 0.00003 0.00002 32 4YZ 0.00001 -0.00001 0.00000 -0.00004 0.00001 33 4 H 1S -0.00002 0.00003 -0.00003 0.00005 -0.00002 34 2S 0.00003 -0.00005 -0.00005 -0.00014 -0.00013 35 5 C 1S 0.00000 -0.00002 0.00003 -0.00009 -0.00025 36 2S 0.00004 -0.00013 0.00008 -0.00039 -0.00093 37 2PX 0.00000 -0.00005 -0.00004 0.00006 0.00005 38 2PY 0.00001 0.00001 -0.00004 0.00007 0.00013 39 2PZ 0.00000 0.00003 0.00002 -0.00002 -0.00005 40 3S -0.00043 0.00094 -0.00054 0.00142 0.00418 41 3PX 0.00004 0.00014 0.00018 -0.00077 -0.00117 42 3PY 0.00020 -0.00037 0.00038 -0.00027 -0.00134 43 3PZ -0.00003 -0.00032 -0.00029 -0.00005 0.00027 44 4XX -0.00002 0.00003 0.00004 -0.00002 -0.00012 45 4YY -0.00001 -0.00001 0.00003 -0.00018 -0.00028 46 4ZZ 0.00000 0.00000 0.00002 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-0.00002 0.00008 -0.00003 0.00001 179 3PZ 0.00022 -0.00005 0.00007 0.00021 0.00047 180 4XX 0.00016 -0.00004 -0.00006 0.00000 0.00000 181 4YY -0.00006 -0.00004 0.00019 -0.00003 0.00002 182 4ZZ -0.00006 0.00004 -0.00002 -0.00001 0.00001 183 4XY 0.00028 -0.00007 0.00001 0.00001 0.00001 184 4XZ 0.00007 -0.00001 0.00000 -0.00001 0.00007 185 4YZ 0.00003 -0.00001 0.00005 0.00000 0.00011 186 22 H 1S 0.00000 0.00005 0.00001 0.00006 0.00003 187 2S -0.00021 0.00068 0.00002 0.00016 -0.00006 188 23 H 1S 0.00000 -0.00001 0.00002 0.00001 0.00000 189 2S -0.00032 -0.00031 -0.00016 0.00003 -0.00002 171 172 173 174 175 171 21 C 1S 2.04988 172 2S -0.01438 0.34507 173 2PX 0.00000 0.00000 0.38989 174 2PY 0.00000 0.00000 0.00000 0.29479 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.46074 176 3S -0.02752 0.21128 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.07400 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.04064 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.09176 180 4XX -0.00134 -0.00129 0.00000 0.00000 0.00000 181 4YY -0.00104 -0.00714 0.00000 0.00000 0.00000 182 4ZZ -0.00144 0.00069 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S -0.00195 0.03454 0.00451 0.00000 0.09809 187 2S -0.00120 0.01835 0.00137 0.00000 0.05858 188 23 H 1S -0.00180 0.03145 0.06345 0.00000 0.03570 189 2S -0.00075 0.01102 0.03860 0.00000 0.02493 176 177 178 179 180 176 3S 0.23163 177 3PX 0.00000 0.05548 178 3PY 0.00000 0.00000 0.02777 179 3PZ 0.00000 0.00000 0.00000 0.06559 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00243 181 4YY -0.00789 0.00000 0.00000 0.00000 -0.00038 182 4ZZ 0.00298 0.00000 0.00000 0.00000 -0.00021 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.03952 0.00465 0.00000 0.04426 -0.00138 187 2S 0.02206 0.00352 0.00000 0.03579 -0.00403 188 23 H 1S 0.04237 0.02812 0.00000 0.01374 0.00400 189 2S 0.02201 0.01755 0.00000 0.00990 0.00634 181 182 183 184 185 181 4YY 0.00355 182 4ZZ -0.00054 0.00259 183 4XY 0.00000 0.00000 0.00351 184 4XZ 0.00000 0.00000 0.00000 0.00234 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00183 186 22 H 1S -0.00137 0.00799 0.00000 0.00139 0.00000 187 2S -0.00220 0.00714 0.00000 0.00042 0.00000 188 23 H 1S -0.00149 -0.00043 0.00000 0.00467 0.00000 189 2S -0.00354 -0.00223 0.00000 0.00131 0.00000 186 187 188 189 186 22 H 1S 0.22384 187 2S 0.11187 0.15545 188 23 H 1S -0.00071 -0.01130 0.22402 189 2S -0.01251 -0.04312 0.12519 0.21158 Gross orbital populations: 1 1 1 C 1S 1.99196 2 2S 0.70788 3 2PX 0.60695 4 2PY 0.74878 5 2PZ 0.72129 6 3S 0.49775 7 3PX 0.40281 8 3PY 0.20002 9 3PZ 0.21532 10 4XX -0.01975 11 4YY 0.00166 12 4ZZ 0.00312 13 4XY 0.00646 14 4XZ 0.00532 15 4YZ 0.01200 16 2 H 1S 0.53326 17 2S 0.34344 18 3 C 1S 1.99196 19 2S 0.70788 20 2PX 0.60696 21 2PY 0.74878 22 2PZ 0.72129 23 3S 0.49775 24 3PX 0.40281 25 3PY 0.20002 26 3PZ 0.21533 27 4XX -0.01975 28 4YY 0.00166 29 4ZZ 0.00313 30 4XY 0.00646 31 4XZ 0.00532 32 4YZ 0.01200 33 4 H 1S 0.53326 34 2S 0.34344 35 5 C 1S 1.99262 36 2S 0.70375 37 2PX 0.60227 38 2PY 0.72574 39 2PZ 0.69717 40 3S 0.58679 41 3PX 0.33969 42 3PY 0.24543 43 3PZ 0.24618 44 4XX -0.01606 45 4YY 0.01166 46 4ZZ -0.00554 47 4XY 0.00345 48 4XZ 0.00783 49 4YZ 0.00693 50 6 H 1S 0.53316 51 2S 0.34211 52 7 C 1S 1.99262 53 2S 0.70375 54 2PX 0.60225 55 2PY 0.72574 56 2PZ 0.69719 57 3S 0.58678 58 3PX 0.33974 59 3PY 0.24542 60 3PZ 0.24616 61 4XX -0.01607 62 4YY 0.01166 63 4ZZ -0.00554 64 4XY 0.00345 65 4XZ 0.00783 66 4YZ 0.00693 67 8 H 1S 0.53316 68 2S 0.34211 69 9 C 1S 1.99218 70 2S 0.68146 71 2PX 0.70887 72 2PY 0.68425 73 2PZ 0.71024 74 3S 0.58576 75 3PX 0.31163 76 3PY 0.27242 77 3PZ 0.30475 78 4XX 0.00442 79 4YY -0.00230 80 4ZZ 0.00462 81 4XY 0.00713 82 4XZ 0.00535 83 4YZ 0.00752 84 10 H 1S 0.53342 85 2S 0.33924 86 11 H 1S 0.52925 87 2S 0.32172 88 12 C 1S 1.99218 89 2S 0.68146 90 2PX 0.70886 91 2PY 0.68425 92 2PZ 0.71024 93 3S 0.58576 94 3PX 0.31162 95 3PY 0.27242 96 3PZ 0.30475 97 4XX 0.00442 98 4YY -0.00230 99 4ZZ 0.00462 100 4XY 0.00713 101 4XZ 0.00536 102 4YZ 0.00752 103 13 H 1S 0.52925 104 2S 0.32172 105 14 H 1S 0.53342 106 2S 0.33924 107 15 C 1S 1.99220 108 2S 0.70368 109 2PX 0.60645 110 2PY 0.75457 111 2PZ 0.64390 112 3S 0.48907 113 3PX 0.27376 114 3PY 0.17607 115 3PZ 0.24778 116 4XX -0.00674 117 4YY 0.00492 118 4ZZ -0.00147 119 4XY 0.01211 120 4XZ 0.01183 121 4YZ 0.01347 122 16 C 1S 1.99220 123 2S 0.70367 124 2PX 0.60645 125 2PY 0.75457 126 2PZ 0.64391 127 3S 0.48908 128 3PX 0.27376 129 3PY 0.17608 130 3PZ 0.24777 131 4XX -0.00674 132 4YY 0.00492 133 4ZZ -0.00147 134 4XY 0.01211 135 4XZ 0.01183 136 4YZ 0.01347 137 17 H 1S 0.52886 138 2S 0.31107 139 18 H 1S 0.52886 140 2S 0.31108 141 19 O 1S 1.99235 142 2S 0.89849 143 2PX 0.90459 144 2PY 0.96624 145 2PZ 1.04403 146 3S 1.01133 147 3PX 0.48631 148 3PY 0.56110 149 3PZ 0.60068 150 4XX 0.00298 151 4YY -0.00142 152 4ZZ -0.00756 153 4XY 0.00877 154 4XZ 0.00462 155 4YZ 0.00583 156 20 O 1S 1.99235 157 2S 0.89848 158 2PX 0.90461 159 2PY 0.96627 160 2PZ 1.04402 161 3S 1.01129 162 3PX 0.48631 163 3PY 0.56109 164 3PZ 0.60066 165 4XX 0.00299 166 4YY -0.00142 167 4ZZ -0.00756 168 4XY 0.00877 169 4XZ 0.00462 170 4YZ 0.00584 171 21 C 1S 1.99194 172 2S 0.71161 173 2PX 0.67629 174 2PY 0.53365 175 2PZ 0.77485 176 3S 0.44897 177 3PX 0.18877 178 3PY 0.10123 179 3PZ 0.28848 180 4XX 0.00761 181 4YY 0.00402 182 4ZZ 0.01050 183 4XY 0.02513 184 4XZ 0.01634 185 4YZ 0.01270 186 22 H 1S 0.54104 187 2S 0.30637 188 23 H 1S 0.54065 189 2S 0.33335 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.863698 0.366953 0.513837 -0.050068 -0.040452 0.007059 2 H 0.366953 0.612030 -0.050070 -0.007056 0.005863 -0.000146 3 C 0.513837 -0.050070 4.863751 0.366954 0.567555 -0.038391 4 H -0.050068 -0.007056 0.366954 0.612028 -0.049075 -0.007911 5 C -0.040452 0.005863 0.567555 -0.049075 4.996753 0.361729 6 H 0.007059 -0.000146 -0.038391 -0.007911 0.361729 0.610151 7 C 0.567577 -0.049076 -0.040451 0.005863 -0.023077 0.000197 8 H -0.038390 -0.007911 0.007059 -0.000146 0.000197 -0.000003 9 C -0.024796 0.005622 -0.030119 -0.000116 -0.035089 0.005215 10 H 0.003489 -0.000185 0.000899 0.000016 0.001628 -0.000165 11 H -0.005804 -0.000064 0.001826 -0.000002 0.002206 -0.000109 12 C -0.030115 -0.000116 -0.024796 0.005622 0.371235 -0.053190 13 H 0.001828 -0.000002 -0.005808 -0.000064 -0.034291 -0.000542 14 H 0.000899 0.000016 0.003490 -0.000185 -0.037706 -0.001212 15 C -0.014275 0.000046 -0.027141 0.000247 -0.005096 0.000944 16 C -0.027133 0.000247 -0.014282 0.000046 0.108678 -0.008926 17 H -0.000242 -0.000105 0.001156 0.000012 0.001566 -0.000045 18 H 0.001155 0.000012 -0.000241 -0.000105 -0.025387 0.000006 19 O 0.002494 -0.000013 0.001624 0.000455 -0.020448 0.000695 20 O 0.001624 0.000455 0.002496 -0.000013 -0.000063 -0.000014 21 C 0.002093 0.000109 0.002094 0.000109 0.001062 -0.000074 22 H -0.000026 0.000087 -0.000026 0.000087 0.000223 0.000003 23 H 0.000173 0.000002 0.000173 0.000002 -0.000104 0.000000 7 8 9 10 11 12 1 C 0.567577 -0.038390 -0.024796 0.003489 -0.005804 -0.030115 2 H -0.049076 -0.007911 0.005622 -0.000185 -0.000064 -0.000116 3 C -0.040451 0.007059 -0.030119 0.000899 0.001826 -0.024796 4 H 0.005863 -0.000146 -0.000116 0.000016 -0.000002 0.005622 5 C -0.023077 0.000197 -0.035089 0.001628 0.002206 0.371235 6 H 0.000197 -0.000003 0.005215 -0.000165 -0.000109 -0.053190 7 C 4.996733 0.361727 0.371246 -0.037711 -0.034289 -0.035092 8 H 0.361727 0.610156 -0.053193 -0.001211 -0.000543 0.005215 9 C 0.371246 -0.053193 5.075077 0.356908 0.368643 0.329147 10 H -0.037711 -0.001211 0.356908 0.625252 -0.043451 -0.028743 11 H -0.034289 -0.000543 0.368643 -0.043451 0.601471 -0.035153 12 C -0.035092 0.005215 0.329147 -0.028743 -0.035153 5.075079 13 H 0.002204 -0.000109 -0.035154 0.004712 -0.010679 0.368643 14 H 0.001630 -0.000165 -0.028745 -0.011487 0.004710 0.356913 15 C 0.108666 -0.008924 -0.016325 -0.005290 0.002106 -0.008677 16 C -0.005097 0.000944 -0.008675 0.000464 0.000388 -0.016335 17 H -0.025385 0.000007 -0.002068 0.007914 -0.000275 0.000178 18 H 0.001566 -0.000045 0.000177 -0.000511 0.000014 -0.002064 19 O -0.000062 -0.000014 0.000172 -0.000004 -0.000001 0.000367 20 O -0.020439 0.000694 0.000366 0.000142 -0.000024 0.000172 21 C 0.001062 -0.000074 0.000003 -0.000011 0.000000 0.000003 22 H 0.000223 0.000003 -0.000003 -0.000001 0.000000 -0.000003 23 H -0.000104 0.000000 0.000003 0.000001 0.000000 0.000003 13 14 15 16 17 18 1 C 0.001828 0.000899 -0.014275 -0.027133 -0.000242 0.001155 2 H -0.000002 0.000016 0.000046 0.000247 -0.000105 0.000012 3 C -0.005808 0.003490 -0.027141 -0.014282 0.001156 -0.000241 4 H -0.000064 -0.000185 0.000247 0.000046 0.000012 -0.000105 5 C -0.034291 -0.037706 -0.005096 0.108678 0.001566 -0.025387 6 H -0.000542 -0.001212 0.000944 -0.008926 -0.000045 0.000006 7 C 0.002204 0.001630 0.108666 -0.005097 -0.025385 0.001566 8 H -0.000109 -0.000165 -0.008924 0.000944 0.000007 -0.000045 9 C -0.035154 -0.028745 -0.016325 -0.008675 -0.002068 0.000177 10 H 0.004712 -0.011487 -0.005290 0.000464 0.007914 -0.000511 11 H -0.010679 0.004710 0.002106 0.000388 -0.000275 0.000014 12 C 0.368643 0.356913 -0.008677 -0.016335 0.000178 -0.002064 13 H 0.601471 -0.043448 0.000388 0.002106 0.000014 -0.000275 14 H -0.043448 0.625238 0.000463 -0.005287 -0.000510 0.007911 15 C 0.000388 0.000463 4.925856 0.511380 0.363410 -0.045555 16 C 0.002106 -0.005287 0.511380 4.925864 -0.045552 0.363409 17 H 0.000014 -0.000510 0.363410 -0.045552 0.566949 -0.000241 18 H -0.000275 0.007911 -0.045555 0.363409 -0.000241 0.566968 19 O -0.000024 0.000142 -0.040899 0.232639 0.002095 -0.034868 20 O -0.000001 -0.000004 0.232648 -0.040903 -0.034865 0.002095 21 C 0.000000 -0.000011 -0.062520 -0.062515 0.005511 0.005511 22 H 0.000000 -0.000001 0.005088 0.005087 -0.000316 -0.000316 23 H 0.000000 0.000001 0.005053 0.005054 0.000722 0.000722 19 20 21 22 23 1 C 0.002494 0.001624 0.002093 -0.000026 0.000173 2 H -0.000013 0.000455 0.000109 0.000087 0.000002 3 C 0.001624 0.002496 0.002094 -0.000026 0.000173 4 H 0.000455 -0.000013 0.000109 0.000087 0.000002 5 C -0.020448 -0.000063 0.001062 0.000223 -0.000104 6 H 0.000695 -0.000014 -0.000074 0.000003 0.000000 7 C -0.000062 -0.020439 0.001062 0.000223 -0.000104 8 H -0.000014 0.000694 -0.000074 0.000003 0.000000 9 C 0.000172 0.000366 0.000003 -0.000003 0.000003 10 H -0.000004 0.000142 -0.000011 -0.000001 0.000001 11 H -0.000001 -0.000024 0.000000 0.000000 0.000000 12 C 0.000367 0.000172 0.000003 -0.000003 0.000003 13 H -0.000024 -0.000001 0.000000 0.000000 0.000000 14 H 0.000142 -0.000004 -0.000011 -0.000001 0.000001 15 C -0.040899 0.232648 -0.062520 0.005088 0.005053 16 C 0.232639 -0.040903 -0.062515 0.005087 0.005054 17 H 0.002095 -0.034865 0.005511 -0.000316 0.000722 18 H -0.034868 0.002095 0.005511 -0.000316 0.000722 19 O 8.198919 -0.046026 0.265656 -0.034071 -0.050476 20 O -0.046026 8.198844 0.265690 -0.034072 -0.050488 21 C 0.265656 0.265690 4.653418 0.370050 0.344917 22 H -0.034071 -0.034072 0.370050 0.603031 -0.067634 23 H -0.050476 -0.050488 0.344917 -0.067634 0.685981 Mulliken charges: 1 1 C -0.101578 2 H 0.123302 3 C -0.101589 4 H 0.123302 5 C -0.147908 6 H 0.124727 7 C -0.147910 8 H 0.124724 9 C -0.278299 10 H 0.127344 11 H 0.149027 12 C -0.278292 13 H 0.149028 14 H 0.127348 15 C 0.078406 16 C 0.078400 17 H 0.160071 18 H 0.160060 19 O -0.478350 20 O -0.478315 21 C 0.207913 22 H 0.152585 23 H 0.126002 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021724 3 C 0.021712 5 C -0.023180 7 C -0.023186 9 C -0.001928 12 C -0.001916 15 C 0.238477 16 C 0.238460 19 O -0.478350 20 O -0.478315 21 C 0.486501 Electronic spatial extent (au): = 1485.1644 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1277 Y= -0.0003 Z= -1.0843 Tot= 1.0918 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5565 YY= -66.3028 ZZ= -62.1438 XY= 0.0005 XZ= -2.8232 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4445 YY= -2.3018 ZZ= 1.8572 XY= 0.0005 XZ= -2.8232 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.7727 YYY= -0.0013 ZZZ= -0.9012 XYY= 4.0793 XXY= -0.0009 XXZ= 0.4492 XZZ= -11.0202 YZZ= -0.0004 YYZ= -2.8063 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.9010 YYYY= -453.5165 ZZZZ= -374.8120 XXXY= 0.0030 XXXZ= -18.8627 YYYX= 0.0002 YYYZ= 0.0010 ZZZX= -10.3967 ZZZY= -0.0018 XXYY= -281.2225 XXZZ= -255.2253 YYZZ= -134.4992 XXYZ= 0.0019 YYXZ= -1.1855 ZZXY= -0.0001 N-N= 6.491468864647D+02 E-N=-2.463401625058D+03 KE= 4.958692909507D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168149 29.026264 2 O -19.168138 29.026355 3 O -10.286017 15.888299 4 O -10.237376 15.880867 5 O -10.236769 15.892190 6 O -10.185785 15.881676 7 O -10.185615 15.887770 8 O -10.184999 15.891237 9 O -10.184983 15.885179 10 O -10.169179 15.876564 11 O -10.168689 15.886139 12 O -1.102111 2.290453 13 O -1.006400 2.783780 14 O -0.830584 1.393776 15 O -0.761093 1.732924 16 O -0.735993 1.473514 17 O -0.729960 1.511909 18 O -0.641461 1.871417 19 O -0.607843 1.695488 20 O -0.606734 1.506382 21 O -0.585296 1.405903 22 O -0.528806 1.344213 23 O -0.500672 1.235715 24 O -0.494694 0.988499 25 O -0.470843 1.372468 26 O -0.453090 1.129606 27 O -0.451445 1.558081 28 O -0.439887 1.455848 29 O -0.408474 1.373779 30 O -0.397520 1.222891 31 O -0.388481 1.334980 32 O -0.379523 1.738380 33 O -0.362688 1.577875 34 O -0.351212 2.029427 35 O -0.345823 1.372090 36 O -0.328482 2.079945 37 O -0.322520 1.475214 38 O -0.317248 1.376128 39 O -0.274645 1.485787 40 O -0.196484 1.364446 41 O -0.190527 1.731185 42 V -0.004622 1.485911 43 V 0.015428 1.609492 44 V 0.081002 0.915255 45 V 0.109309 1.687687 46 V 0.112676 1.183782 47 V 0.119659 0.934103 48 V 0.130576 1.027787 49 V 0.133831 1.168422 50 V 0.145676 1.769702 51 V 0.154504 1.476361 52 V 0.169649 1.340602 53 V 0.171645 1.166257 54 V 0.175195 1.480394 55 V 0.180016 1.673740 56 V 0.197233 1.280060 57 V 0.203000 1.210231 58 V 0.212521 2.247512 59 V 0.242897 1.377372 60 V 0.243183 1.426377 61 V 0.247892 1.298398 62 V 0.305767 1.659872 63 V 0.317432 1.461582 64 V 0.328660 1.784572 65 V 0.375848 2.420455 66 V 0.435525 1.974867 67 V 0.470783 1.836103 68 V 0.482679 1.849451 69 V 0.487321 1.723594 70 V 0.505741 1.943826 71 V 0.530412 2.087967 72 V 0.534111 2.109804 73 V 0.546826 2.682786 74 V 0.570171 2.010558 75 V 0.573646 2.105199 76 V 0.582496 1.893036 77 V 0.582918 2.333023 78 V 0.605967 2.037527 79 V 0.626453 1.941506 80 V 0.646684 2.544737 81 V 0.651716 2.585725 82 V 0.680283 2.396452 83 V 0.691763 2.207352 84 V 0.725480 2.419995 85 V 0.738150 2.502918 86 V 0.747071 2.102171 87 V 0.763056 2.595497 88 V 0.804860 2.689972 89 V 0.813009 2.493220 90 V 0.824746 2.636412 91 V 0.835674 2.550317 92 V 0.847828 2.544016 93 V 0.849114 2.717484 94 V 0.859137 2.467443 95 V 0.866606 2.758923 96 V 0.882320 2.477240 97 V 0.888054 2.763379 98 V 0.891083 2.716582 99 V 0.897257 2.421024 100 V 0.904021 2.640303 101 V 0.919494 2.645942 102 V 0.950564 2.581714 103 V 0.962272 2.723182 104 V 0.973374 2.502482 105 V 0.985593 2.702279 106 V 1.011335 2.626548 107 V 1.053440 2.444042 108 V 1.076153 2.863332 109 V 1.120398 2.670473 110 V 1.129691 2.448585 111 V 1.140316 2.491323 112 V 1.148129 2.912277 113 V 1.199606 2.731505 114 V 1.202989 2.410027 115 V 1.251526 2.443010 116 V 1.289966 2.615508 117 V 1.314298 3.087577 118 V 1.329344 2.513787 119 V 1.399902 2.550918 120 V 1.415033 2.593761 121 V 1.441390 2.613871 122 V 1.462970 2.614746 123 V 1.486720 2.665783 124 V 1.533130 2.751261 125 V 1.563930 2.815438 126 V 1.584135 2.784688 127 V 1.628986 2.826437 128 V 1.644052 2.794707 129 V 1.679798 2.874965 130 V 1.732445 2.883969 131 V 1.746841 2.873347 132 V 1.759792 3.108733 133 V 1.792186 3.008122 134 V 1.857995 3.081149 135 V 1.870873 3.167665 136 V 1.893840 3.375152 137 V 1.898627 3.265931 138 V 1.944169 3.272806 139 V 1.961287 3.454021 140 V 1.963137 3.440167 141 V 1.988869 3.731089 142 V 2.013197 3.677434 143 V 2.015467 3.676577 144 V 2.023232 3.500507 145 V 2.059298 3.569042 146 V 2.077825 3.498443 147 V 2.098796 3.469665 148 V 2.113555 3.535508 149 V 2.181176 3.674547 150 V 2.183667 3.631438 151 V 2.237863 3.551332 152 V 2.261899 3.625807 153 V 2.278289 3.581134 154 V 2.279643 3.534000 155 V 2.316292 3.724544 156 V 2.318617 3.591499 157 V 2.372407 3.754131 158 V 2.414597 3.847211 159 V 2.448609 3.809439 160 V 2.459897 3.794889 161 V 2.464052 3.874350 162 V 2.482323 3.840123 163 V 2.510894 4.035245 164 V 2.550368 3.953478 165 V 2.590769 4.382767 166 V 2.633652 4.414836 167 V 2.648758 4.252938 168 V 2.674128 4.230541 169 V 2.691907 4.389535 170 V 2.701523 4.314764 171 V 2.754782 4.306919 172 V 2.767543 4.287491 173 V 2.803467 4.638597 174 V 2.888704 4.501863 175 V 2.896780 4.660140 176 V 2.943395 4.756899 177 V 3.132761 4.935494 178 V 3.137584 4.878378 179 V 4.011828 10.923771 180 V 4.124347 10.774119 181 V 4.127731 10.127335 182 V 4.223107 10.317842 183 V 4.288380 10.231882 184 V 4.360766 10.435657 185 V 4.379913 10.329824 186 V 4.448623 10.394589 187 V 4.509000 10.502699 188 V 4.603257 10.567473 189 V 4.870963 11.529699 Total kinetic energy from orbitals= 4.958692909507D+02 1|1| IMPERIAL COLLEGE-CHWS-268|FTS|RB3LYP|6-31G(d)|C9H12O2|JH6215|15-D ec-2017|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connecti vity gfprint integral=grid=ultrafine pop=full||Title Card Required||0, 1|C,2.5796907511,-2.121588088,0.0765472832|H,2.1130118872,-2.661400513 6,0.8966393543|C,2.5795201438,-0.7101508875,0.076771576|H,2.1126850341 ,-0.1707188854,0.8970238434|C,2.9020182663,-0.0492516355,-1.0942399803 |H,2.7645004577,1.0296886332,-1.1465656604|C,2.9023481354,-2.782042849 6,-1.0946619888|H,2.7650433853,-3.8609921558,-1.1473676949|C,3.9099388 17,-2.1942024264,-2.060740204|H,3.7385522778,-2.5869179686,-3.07203236 81|H,4.9072984703,-2.5552689841,-1.7742097947|C,3.90986995,-0.63654118 07,-2.0603813814|H,4.9071281672,-0.2755173921,-1.7734467422|H,3.738673 4698,-0.243383197,-3.0715316449|C,1.0777018335,-2.1072962458,-2.323678 2271|C,1.0776650356,-0.7238948758,-2.3235166907|H,1.4056739643,-2.7617 822295,-3.1196127422|H,1.4055362266,-0.0693037746,-3.1194123147|O,0.01 381765,-0.2716536065,-1.546474888|O,0.0138901394,-2.5597157782,-1.5466 930769|C,-0.7845002396,-1.4157975441,-1.2788365635|H,-1.0831699283,-1. 415861215,-0.2268464509|H,-1.6731365045,-1.4157948092,-1.9348186434||V ersion=EM64W-G09RevD.01|State=1-A|HF=-500.4905865|RMSD=6.751e-009|RMSF =6.648e-006|Dipole=0.0623275,-0.0000791,-0.4249982|Quadrupole=0.450570 9,-1.7113081,1.2607372,0.0006355,-2.1254515,-0.000232|PG=C01 [X(C9H12O 2)]||@ UNLESS WE CHANGE DIRECTIONS, WE WILL WIND UP WHERE WE ARE HEADED. -- CONFUCIUS Job cpu time: 0 days 0 hours 31 minutes 9.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 15 15:23:40 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise2\endo_IRC_frame46TSB3.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.5796907511,-2.121588088,0.0765472832 H,0,2.1130118872,-2.6614005136,0.8966393543 C,0,2.5795201438,-0.7101508875,0.076771576 H,0,2.1126850341,-0.1707188854,0.8970238434 C,0,2.9020182663,-0.0492516355,-1.0942399803 H,0,2.7645004577,1.0296886332,-1.1465656604 C,0,2.9023481354,-2.7820428496,-1.0946619888 H,0,2.7650433853,-3.8609921558,-1.1473676949 C,0,3.909938817,-2.1942024264,-2.060740204 H,0,3.7385522778,-2.5869179686,-3.0720323681 H,0,4.9072984703,-2.5552689841,-1.7742097947 C,0,3.90986995,-0.6365411807,-2.0603813814 H,0,4.9071281672,-0.2755173921,-1.7734467422 H,0,3.7386734698,-0.243383197,-3.0715316449 C,0,1.0777018335,-2.1072962458,-2.3236782271 C,0,1.0776650356,-0.7238948758,-2.3235166907 H,0,1.4056739643,-2.7617822295,-3.1196127422 H,0,1.4055362266,-0.0693037746,-3.1194123147 O,0,0.01381765,-0.2716536065,-1.546474888 O,0,0.0138901394,-2.5597157782,-1.5466930769 C,0,-0.7845002396,-1.4157975441,-1.2788365635 H,0,-1.0831699283,-1.415861215,-0.2268464509 H,0,-1.6731365045,-1.4157948092,-1.9348186434 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0871 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4114 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3828 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0871 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.3828 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0889 calculate D2E/DX2 analytically ! ! R7 R(5,12) 1.5146 calculate D2E/DX2 analytically ! ! R8 R(5,16) 2.301 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.0889 calculate D2E/DX2 analytically ! ! R10 R(7,9) 1.5146 calculate D2E/DX2 analytically ! ! R11 R(7,15) 2.3011 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0983 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.0987 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5577 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.0987 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.0983 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.3834 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0814 calculate D2E/DX2 analytically ! ! R19 R(15,20) 1.3929 calculate D2E/DX2 analytically ! ! R20 R(16,18) 1.0814 calculate D2E/DX2 analytically ! ! R21 R(16,19) 1.3929 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.4206 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.4205 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.0936 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.1045 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 119.7621 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.1307 calculate D2E/DX2 analytically ! ! A3 A(3,1,7) 118.5416 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 119.7617 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 118.5411 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 120.1312 calculate D2E/DX2 analytically ! ! A7 A(3,5,6) 119.0 calculate D2E/DX2 analytically ! ! A8 A(3,5,12) 120.6675 calculate D2E/DX2 analytically ! ! A9 A(3,5,16) 97.318 calculate D2E/DX2 analytically ! ! A10 A(6,5,12) 115.949 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 99.4803 calculate D2E/DX2 analytically ! ! A12 A(12,5,16) 94.1928 calculate D2E/DX2 analytically ! ! A13 A(1,7,8) 119.0014 calculate D2E/DX2 analytically ! ! A14 A(1,7,9) 120.6706 calculate D2E/DX2 analytically ! ! A15 A(1,7,15) 97.3137 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 115.9484 calculate D2E/DX2 analytically ! ! A17 A(8,7,15) 99.4801 calculate D2E/DX2 analytically ! ! A18 A(9,7,15) 94.1879 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 110.1642 calculate D2E/DX2 analytically ! ! A20 A(7,9,11) 108.0585 calculate D2E/DX2 analytically ! ! A21 A(7,9,12) 112.8259 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 105.3233 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 110.963 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 109.184 calculate D2E/DX2 analytically ! ! A25 A(5,12,9) 112.8252 calculate D2E/DX2 analytically ! ! A26 A(5,12,13) 108.0576 calculate D2E/DX2 analytically ! ! A27 A(5,12,14) 110.1654 calculate D2E/DX2 analytically ! ! A28 A(9,12,13) 109.1841 calculate D2E/DX2 analytically ! ! A29 A(9,12,14) 110.9626 calculate D2E/DX2 analytically ! ! A30 A(13,12,14) 105.3243 calculate D2E/DX2 analytically ! ! A31 A(7,15,16) 107.0488 calculate D2E/DX2 analytically ! ! A32 A(7,15,17) 88.5762 calculate D2E/DX2 analytically ! ! A33 A(7,15,20) 102.2651 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 127.2514 calculate D2E/DX2 analytically ! ! A35 A(16,15,20) 108.949 calculate D2E/DX2 analytically ! ! A36 A(17,15,20) 116.4635 calculate D2E/DX2 analytically ! ! A37 A(5,16,15) 107.052 calculate D2E/DX2 analytically ! ! A38 A(5,16,18) 88.5862 calculate D2E/DX2 analytically ! ! A39 A(5,16,19) 102.2593 calculate D2E/DX2 analytically ! ! A40 A(15,16,18) 127.2447 calculate D2E/DX2 analytically ! ! A41 A(15,16,19) 108.9515 calculate D2E/DX2 analytically ! ! A42 A(18,16,19) 116.4629 calculate D2E/DX2 analytically ! ! A43 A(16,19,21) 105.8323 calculate D2E/DX2 analytically ! ! A44 A(15,20,21) 105.8365 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 107.2907 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 109.5585 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 109.8911 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 109.5641 calculate D2E/DX2 analytically ! ! A49 A(20,21,23) 109.8897 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 110.5846 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -0.0017 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -165.7567 calculate D2E/DX2 analytically ! ! D3 D(7,1,3,4) 165.7552 calculate D2E/DX2 analytically ! ! D4 D(7,1,3,5) 0.0001 calculate D2E/DX2 analytically ! ! D5 D(2,1,7,8) -5.4515 calculate D2E/DX2 analytically ! ! D6 D(2,1,7,9) -161.0147 calculate D2E/DX2 analytically ! ! D7 D(2,1,7,15) 99.6786 calculate D2E/DX2 analytically ! ! D8 D(3,1,7,8) -171.1543 calculate D2E/DX2 analytically ! ! D9 D(3,1,7,9) 33.2824 calculate D2E/DX2 analytically ! ! D10 D(3,1,7,15) -66.0243 calculate D2E/DX2 analytically ! ! D11 D(1,3,5,6) 171.1579 calculate D2E/DX2 analytically ! ! D12 D(1,3,5,12) -33.2891 calculate D2E/DX2 analytically ! ! D13 D(1,3,5,16) 66.0253 calculate D2E/DX2 analytically ! ! D14 D(4,3,5,6) 5.4569 calculate D2E/DX2 analytically ! ! D15 D(4,3,5,12) 161.01 calculate D2E/DX2 analytically ! ! D16 D(4,3,5,16) -99.6756 calculate D2E/DX2 analytically ! ! D17 D(3,5,12,9) 31.5489 calculate D2E/DX2 analytically ! ! D18 D(3,5,12,13) -89.2624 calculate D2E/DX2 analytically ! ! D19 D(3,5,12,14) 156.1642 calculate D2E/DX2 analytically ! ! D20 D(6,5,12,9) -172.1885 calculate D2E/DX2 analytically ! ! D21 D(6,5,12,13) 67.0002 calculate D2E/DX2 analytically ! ! D22 D(6,5,12,14) -47.5731 calculate D2E/DX2 analytically ! ! D23 D(16,5,12,9) -69.5181 calculate D2E/DX2 analytically ! ! D24 D(16,5,12,13) 169.6706 calculate D2E/DX2 analytically ! ! D25 D(16,5,12,14) 55.0973 calculate D2E/DX2 analytically ! ! D26 D(3,5,16,15) -57.0905 calculate D2E/DX2 analytically ! ! D27 D(3,5,16,18) 174.1779 calculate D2E/DX2 analytically ! ! D28 D(3,5,16,19) 57.3833 calculate D2E/DX2 analytically ! ! D29 D(6,5,16,15) -178.222 calculate D2E/DX2 analytically ! ! D30 D(6,5,16,18) 53.0464 calculate D2E/DX2 analytically ! ! D31 D(6,5,16,19) -63.7481 calculate D2E/DX2 analytically ! ! D32 D(12,5,16,15) 64.5804 calculate D2E/DX2 analytically ! ! D33 D(12,5,16,18) -64.1513 calculate D2E/DX2 analytically ! ! D34 D(12,5,16,19) 179.0542 calculate D2E/DX2 analytically ! ! D35 D(1,7,9,10) -156.145 calculate D2E/DX2 analytically ! ! D36 D(1,7,9,11) 89.2829 calculate D2E/DX2 analytically ! ! D37 D(1,7,9,12) -31.5295 calculate D2E/DX2 analytically ! ! D38 D(8,7,9,10) 47.582 calculate D2E/DX2 analytically ! ! D39 D(8,7,9,11) -66.9901 calculate D2E/DX2 analytically ! ! D40 D(8,7,9,12) 172.1976 calculate D2E/DX2 analytically ! ! D41 D(15,7,9,10) -55.0855 calculate D2E/DX2 analytically ! ! D42 D(15,7,9,11) -169.6577 calculate D2E/DX2 analytically ! ! D43 D(15,7,9,12) 69.53 calculate D2E/DX2 analytically ! ! D44 D(1,7,15,16) 57.1013 calculate D2E/DX2 analytically ! ! D45 D(1,7,15,17) -174.1643 calculate D2E/DX2 analytically ! ! D46 D(1,7,15,20) -57.3709 calculate D2E/DX2 analytically ! ! D47 D(8,7,15,16) 178.2331 calculate D2E/DX2 analytically ! ! D48 D(8,7,15,17) -53.0326 calculate D2E/DX2 analytically ! ! D49 D(8,7,15,20) 63.7608 calculate D2E/DX2 analytically ! ! D50 D(9,7,15,16) -64.571 calculate D2E/DX2 analytically ! ! D51 D(9,7,15,17) 64.1634 calculate D2E/DX2 analytically ! ! D52 D(9,7,15,20) -179.0432 calculate D2E/DX2 analytically ! ! D53 D(7,9,12,5) -0.0121 calculate D2E/DX2 analytically ! ! D54 D(7,9,12,13) 120.1545 calculate D2E/DX2 analytically ! ! D55 D(7,9,12,14) -124.1906 calculate D2E/DX2 analytically ! ! D56 D(10,9,12,5) 124.1658 calculate D2E/DX2 analytically ! ! D57 D(10,9,12,13) -115.6676 calculate D2E/DX2 analytically ! ! D58 D(10,9,12,14) -0.0127 calculate D2E/DX2 analytically ! ! D59 D(11,9,12,5) -120.1803 calculate D2E/DX2 analytically ! ! D60 D(11,9,12,13) -0.0137 calculate D2E/DX2 analytically ! ! D61 D(11,9,12,14) 115.6412 calculate D2E/DX2 analytically ! ! D62 D(7,15,16,5) -0.006 calculate D2E/DX2 analytically ! ! D63 D(7,15,16,18) 101.5763 calculate D2E/DX2 analytically ! ! D64 D(7,15,16,19) -109.8921 calculate D2E/DX2 analytically ! ! D65 D(17,15,16,5) -101.5753 calculate D2E/DX2 analytically ! ! D66 D(17,15,16,18) 0.007 calculate D2E/DX2 analytically ! ! D67 D(17,15,16,19) 148.5385 calculate D2E/DX2 analytically ! ! D68 D(20,15,16,5) 109.8841 calculate D2E/DX2 analytically ! ! D69 D(20,15,16,18) -148.5336 calculate D2E/DX2 analytically ! ! D70 D(20,15,16,19) -0.002 calculate D2E/DX2 analytically ! ! D71 D(7,15,20,21) 123.8125 calculate D2E/DX2 analytically ! ! D72 D(16,15,20,21) 10.7419 calculate D2E/DX2 analytically ! ! D73 D(17,15,20,21) -141.6096 calculate D2E/DX2 analytically ! ! D74 D(5,16,19,21) -123.8102 calculate D2E/DX2 analytically ! ! D75 D(15,16,19,21) -10.7378 calculate D2E/DX2 analytically ! ! D76 D(18,16,19,21) 141.6036 calculate D2E/DX2 analytically ! ! D77 D(16,19,21,20) 17.2963 calculate D2E/DX2 analytically ! ! D78 D(16,19,21,22) 136.1631 calculate D2E/DX2 analytically ! ! D79 D(16,19,21,23) -102.1461 calculate D2E/DX2 analytically ! ! D80 D(15,20,21,19) -17.298 calculate D2E/DX2 analytically ! ! D81 D(15,20,21,22) -136.1613 calculate D2E/DX2 analytically ! ! D82 D(15,20,21,23) 102.1453 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.579691 -2.121588 0.076547 2 1 0 2.113012 -2.661401 0.896639 3 6 0 2.579520 -0.710151 0.076772 4 1 0 2.112685 -0.170719 0.897024 5 6 0 2.902018 -0.049252 -1.094240 6 1 0 2.764500 1.029689 -1.146566 7 6 0 2.902348 -2.782043 -1.094662 8 1 0 2.765043 -3.860992 -1.147368 9 6 0 3.909939 -2.194202 -2.060740 10 1 0 3.738552 -2.586918 -3.072032 11 1 0 4.907298 -2.555269 -1.774210 12 6 0 3.909870 -0.636541 -2.060381 13 1 0 4.907128 -0.275517 -1.773447 14 1 0 3.738673 -0.243383 -3.071532 15 6 0 1.077702 -2.107296 -2.323678 16 6 0 1.077665 -0.723895 -2.323517 17 1 0 1.405674 -2.761782 -3.119613 18 1 0 1.405536 -0.069304 -3.119412 19 8 0 0.013818 -0.271654 -1.546475 20 8 0 0.013890 -2.559716 -1.546693 21 6 0 -0.784500 -1.415798 -1.278837 22 1 0 -1.083170 -1.415861 -0.226846 23 1 0 -1.673137 -1.415795 -1.934819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087078 0.000000 3 C 1.411437 2.167300 0.000000 4 H 2.167295 2.490682 1.087077 0.000000 5 C 2.401919 3.377788 1.382773 2.145445 0.000000 6 H 3.385366 4.268871 2.134904 2.458068 1.088927 7 C 1.382765 2.145434 2.401918 3.377779 2.732791 8 H 2.134912 2.458074 3.385371 4.268867 3.814571 9 C 2.518498 3.491893 2.922564 4.009111 2.559461 10 H 3.387188 4.289322 3.844552 4.922892 3.324335 11 H 3.005185 3.866877 3.499878 4.542184 3.280797 12 C 2.922534 4.009080 2.518466 3.491863 1.514630 13 H 3.499631 4.541903 3.004991 3.866692 2.129080 14 H 3.844645 4.923004 3.387229 4.289353 2.155774 15 C 2.831476 3.427732 3.157473 3.898005 3.012507 16 C 3.157520 3.898112 2.831456 3.427704 2.300984 17 H 3.464622 4.079299 3.975422 4.831857 3.701216 18 H 3.975508 4.831993 3.464753 4.079473 2.518171 19 O 3.555301 4.010775 3.067579 3.222750 2.931839 20 O 3.067605 3.222813 3.555135 4.010486 3.853366 21 C 3.694995 3.831423 3.694894 3.831223 3.935980 22 H 3.742545 3.609594 3.742394 3.609287 4.301362 23 H 4.757129 4.889132 4.757049 4.888966 4.848304 6 7 8 9 10 6 H 0.000000 7 C 3.814576 0.000000 8 H 4.890681 1.088927 0.000000 9 C 3.541358 1.514629 2.218834 0.000000 10 H 4.211418 2.155761 2.505059 1.098322 0.000000 11 H 4.223440 2.129093 2.585943 1.098724 1.746801 12 C 2.218840 2.559471 3.541371 1.557661 2.203805 13 H 2.586000 3.280634 4.223284 2.181347 2.897321 14 H 2.505039 3.324492 4.211586 2.203798 2.343535 15 C 3.751208 2.301108 2.703013 2.845743 2.805387 16 C 2.702903 3.012561 3.751260 3.201973 3.333384 17 H 4.484928 2.518108 2.635507 2.777535 2.339907 18 H 2.635658 3.701218 4.484877 3.450799 3.432723 19 O 3.069149 3.853543 4.540031 4.374977 4.643428 20 O 4.539800 2.932056 3.069467 3.946776 4.024985 21 C 4.311995 3.936165 4.312252 4.822349 5.004506 22 H 4.650932 4.301617 4.651319 5.375883 5.719743 23 H 5.127802 4.848459 5.128012 5.638484 5.652536 11 12 13 14 15 11 H 0.000000 12 C 2.181347 0.000000 13 H 2.279752 1.098724 0.000000 14 H 2.897161 1.098320 1.746809 0.000000 15 C 3.894664 3.202128 4.280499 3.333801 0.000000 16 C 4.280393 2.845743 3.894664 2.805599 1.383401 17 H 3.756878 3.451031 4.500429 3.433298 1.081402 18 H 4.500215 2.777587 3.757033 2.340112 2.212257 19 O 5.404897 3.946703 4.898573 4.025065 2.259531 20 O 4.898697 4.375058 5.404883 4.643764 1.392869 21 C 5.825836 4.822361 5.825763 5.004739 2.244473 22 H 6.291128 5.375838 6.290948 5.719887 3.089361 23 H 6.680293 5.638525 6.680281 5.652818 2.862953 16 17 18 19 20 16 C 0.000000 17 H 2.212316 0.000000 18 H 1.081406 2.692478 0.000000 19 O 1.392870 3.257724 2.109966 0.000000 20 O 2.259493 2.109969 3.257649 2.288062 0.000000 21 C 2.244492 3.161802 3.161807 1.420566 1.420466 22 H 3.089345 4.046473 4.046457 2.062526 2.062508 23 H 2.862992 3.562933 3.562938 2.075014 2.074911 21 22 23 21 C 0.000000 22 H 1.093566 0.000000 23 H 1.104530 1.806995 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 0.813741 -0.705843 1.466695 2 1 0 0.370525 -1.245560 2.299764 3 6 0 0.813635 0.705595 1.466794 4 1 0 0.370313 1.245122 2.299928 5 6 0 1.102764 1.366373 0.287033 6 1 0 0.963859 2.445315 0.238535 7 6 0 1.102968 -1.366418 0.286853 8 1 0 0.964176 -2.445366 0.238169 9 6 0 2.082731 -0.778710 -0.707513 10 1 0 1.882668 -1.171510 -1.713492 11 1 0 3.087813 -1.139795 -0.449399 12 6 0 2.082737 0.778951 -0.707296 13 1 0 3.087759 1.139957 -0.448842 14 1 0 1.882901 1.172025 -1.713211 15 6 0 -0.755829 -0.691703 -0.889893 16 6 0 -0.755804 0.691698 -0.889858 17 1 0 -0.450628 -1.346276 -1.694764 18 1 0 -0.450648 1.346203 -1.694807 19 8 0 -1.797128 1.144057 -0.082949 20 8 0 -1.797157 -1.144005 -0.082959 21 6 0 -2.587568 -0.000027 0.207366 22 1 0 -2.856231 0.000018 1.267416 23 1 0 -3.494481 -0.000045 -0.423107 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534522 0.9990556 0.9274282 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.537746790272 -1.333849428327 2.771652328942 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 1.537746790272 -1.333849428327 2.771652328942 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 1.537746790272 -1.333849428327 2.771652328942 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.537746790272 -1.333849428327 2.771652328942 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 0.700191444155 -2.353767158133 4.345923766456 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 6 S 1 bf 17 - 17 0.700191444155 -2.353767158133 4.345923766456 0.1612777588D+00 0.1000000000D+01 Atom C3 Shell 7 S 6 bf 18 - 18 1.537547294653 1.333380373532 2.771839245838 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 8 SP 3 bf 19 - 22 1.537547294653 1.333380373532 2.771839245838 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 9 SP 1 bf 23 - 26 1.537547294653 1.333380373532 2.771839245838 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 10 D 1 bf 27 - 32 1.537547294653 1.333380373532 2.771839245838 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 11 S 3 bf 33 - 33 0.699790078263 2.352939072605 4.346233633120 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 12 S 1 bf 34 - 34 0.699790078263 2.352939072605 4.346233633120 0.1612777588D+00 0.1000000000D+01 Atom C5 Shell 13 S 6 bf 35 - 35 2.083921024007 2.582070727241 0.542412924101 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 14 SP 3 bf 36 - 39 2.083921024007 2.582070727241 0.542412924101 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 15 SP 1 bf 40 - 43 2.083921024007 2.582070727241 0.542412924101 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 16 D 1 bf 44 - 49 2.083921024007 2.582070727241 0.542412924101 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 1.821430478721 4.620974807084 0.450766224989 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 1.821430478721 4.620974807084 0.450766224989 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 19 S 6 bf 52 - 52 2.084307078119 -2.582156319448 0.542074206833 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 20 SP 3 bf 53 - 56 2.084307078119 -2.582156319448 0.542074206833 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 21 SP 1 bf 57 - 60 2.084307078119 -2.582156319448 0.542074206833 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 22 D 1 bf 61 - 66 2.084307078119 -2.582156319448 0.542074206833 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 1.822029293790 -4.621072623544 0.450074196402 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 1.822029293790 -4.621072623544 0.450074196402 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 25 S 6 bf 69 - 69 3.935791624338 -1.471549025768 -1.337006711538 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 26 SP 3 bf 70 - 73 3.935791624338 -1.471549025768 -1.337006711538 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 27 SP 1 bf 74 - 77 3.935791624338 -1.471549025768 -1.337006711538 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 28 D 1 bf 78 - 83 3.935791624338 -1.471549025768 -1.337006711538 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 84 - 84 3.557727101514 -2.213833434164 -3.238031373164 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 30 S 1 bf 85 - 85 3.557727101514 -2.213833434164 -3.238031373164 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 31 S 3 bf 86 - 86 5.835121470758 -2.153899819912 -0.849241179590 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 32 S 1 bf 87 - 87 5.835121470758 -2.153899819912 -0.849241179590 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 33 S 6 bf 88 - 88 3.935803006713 1.472004188781 -1.336596612105 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 34 SP 3 bf 89 - 92 3.935803006713 1.472004188781 -1.336596612105 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 35 SP 1 bf 93 - 96 3.935803006713 1.472004188781 -1.336596612105 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 36 D 1 bf 97 - 102 3.935803006713 1.472004188781 -1.336596612105 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 5.835019596496 2.154206463277 -0.848187873258 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 5.835019596496 2.154206463277 -0.848187873258 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 3.558166771856 2.214805520502 -3.237500359356 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 3.558166771856 2.214805520502 -3.237500359356 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 -1.428309346897 -1.307129222225 -1.681654690535 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 42 SP 3 bf 108 - 111 -1.428309346897 -1.307129222225 -1.681654690535 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 43 SP 1 bf 112 - 115 -1.428309346897 -1.307129222225 -1.681654690535 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 -1.428309346897 -1.307129222225 -1.681654690535 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 -1.428261649997 1.307120516478 -1.681588616880 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 46 SP 3 bf 123 - 126 -1.428261649997 1.307120516478 -1.681588616880 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 47 SP 1 bf 127 - 130 -1.428261649997 1.307120516478 -1.681588616880 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 -1.428261649997 1.307120516478 -1.681588616880 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 49 S 3 bf 137 - 137 -0.851562756457 -2.544092677376 -3.202638885194 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 50 S 1 bf 138 - 138 -0.851562756457 -2.544092677376 -3.202638885194 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 -0.851600939503 2.543954241074 -3.202722016931 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 -0.851600939503 2.543954241074 -3.202722016931 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 -3.396079795895 2.161954955359 -0.156751668015 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O19 Shell 54 SP 3 bf 142 - 145 -3.396079795895 2.161954955359 -0.156751668015 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O19 Shell 55 SP 1 bf 146 - 149 -3.396079795895 2.161954955359 -0.156751668015 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 -3.396079795895 2.161954955359 -0.156751668015 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 -3.396134089299 -2.161855945577 -0.156769047784 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O20 Shell 58 SP 3 bf 157 - 160 -3.396134089299 -2.161855945577 -0.156769047784 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O20 Shell 59 SP 1 bf 161 - 164 -3.396134089299 -2.161855945577 -0.156769047784 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 -3.396134089299 -2.161855945577 -0.156769047784 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 -4.889794798996 -0.000051157095 0.391864052377 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C21 Shell 62 SP 3 bf 172 - 175 -4.889794798996 -0.000051157095 0.391864052377 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C21 Shell 63 SP 1 bf 176 - 179 -4.889794798996 -0.000051157095 0.391864052377 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 -4.889794798996 -0.000051157095 0.391864052377 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -5.397495260088 0.000034299180 2.395068860194 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 -5.397495260088 0.000034299180 2.395068860194 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -6.603612331226 -0.000084687872 -0.799556029461 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 -6.603612331226 -0.000084687872 -0.799556029461 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1468864647 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise2\endo_IRC_frame46TSB3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586532 A.U. after 1 cycles NFock= 1 Conv=0.54D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.28D+02 6.57D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.61D+01 8.84D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.78D-01 8.97D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.86D-04 4.58D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.07D-06 1.41D-04. 56 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.23D-10 2.84D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.77D-13 9.40D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.31D-16 3.07D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 406 with 72 vectors. Isotropic polarizability for W= 0.000000 101.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16815 -19.16814 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18579 -10.18561 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00640 -0.83058 -0.76109 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60784 -0.60673 Alpha occ. eigenvalues -- -0.58530 -0.52881 -0.50067 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45309 -0.45144 -0.43989 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37952 -0.36269 -0.35121 -0.34582 Alpha occ. eigenvalues -- -0.32848 -0.32252 -0.31725 -0.27465 -0.19648 Alpha occ. eigenvalues -- -0.19053 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10931 0.11268 Alpha virt. eigenvalues -- 0.11966 0.13058 0.13383 0.14568 0.15450 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17520 0.18002 0.19723 Alpha virt. eigenvalues -- 0.20300 0.21252 0.24290 0.24318 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32866 0.37585 0.43553 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50574 0.53041 Alpha virt. eigenvalues -- 0.53411 0.54683 0.57017 0.57365 0.58250 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64668 0.65172 Alpha virt. eigenvalues -- 0.68028 0.69176 0.72548 0.73815 0.74707 Alpha virt. eigenvalues -- 0.76306 0.80486 0.81301 0.82475 0.83567 Alpha virt. eigenvalues -- 0.84783 0.84911 0.85914 0.86661 0.88232 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89726 0.90402 0.91949 Alpha virt. eigenvalues -- 0.95056 0.96227 0.97337 0.98559 1.01133 Alpha virt. eigenvalues -- 1.05344 1.07615 1.12040 1.12969 1.14032 Alpha virt. eigenvalues -- 1.14813 1.19961 1.20299 1.25153 1.28997 Alpha virt. eigenvalues -- 1.31430 1.32934 1.39990 1.41503 1.44139 Alpha virt. eigenvalues -- 1.46297 1.48672 1.53313 1.56393 1.58413 Alpha virt. eigenvalues -- 1.62899 1.64405 1.67980 1.73245 1.74684 Alpha virt. eigenvalues -- 1.75979 1.79219 1.85800 1.87087 1.89384 Alpha virt. eigenvalues -- 1.89863 1.94417 1.96129 1.96314 1.98887 Alpha virt. eigenvalues -- 2.01320 2.01547 2.02323 2.05930 2.07782 Alpha virt. eigenvalues -- 2.09880 2.11355 2.18118 2.18367 2.23786 Alpha virt. eigenvalues -- 2.26190 2.27829 2.27964 2.31629 2.31862 Alpha virt. eigenvalues -- 2.37241 2.41460 2.44861 2.45990 2.46405 Alpha virt. eigenvalues -- 2.48232 2.51089 2.55037 2.59077 2.63365 Alpha virt. eigenvalues -- 2.64876 2.67413 2.69191 2.70152 2.75478 Alpha virt. eigenvalues -- 2.76754 2.80347 2.88870 2.89678 2.94340 Alpha virt. eigenvalues -- 3.13276 3.13758 4.01183 4.12435 4.12773 Alpha virt. eigenvalues -- 4.22311 4.28838 4.36077 4.37991 4.44862 Alpha virt. eigenvalues -- 4.50900 4.60326 4.87096 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16815 -19.16814 -10.28602 -10.23738 -10.23677 1 1 C 1S 0.00003 0.00000 -0.00001 -0.00016 0.00014 2 2S 0.00007 -0.00003 -0.00003 -0.00021 0.00032 3 2PX -0.00007 -0.00001 0.00004 0.00009 -0.00005 4 2PY -0.00001 0.00000 -0.00001 -0.00005 -0.00003 5 2PZ -0.00003 -0.00001 -0.00004 0.00014 -0.00014 6 3S -0.00086 0.00045 0.00056 0.00021 -0.00042 7 3PX 0.00009 -0.00003 -0.00004 -0.00015 0.00041 8 3PY -0.00026 0.00013 -0.00012 0.00018 -0.00110 9 3PZ 0.00032 -0.00010 -0.00013 -0.00010 -0.00054 10 4XX 0.00009 0.00000 -0.00003 -0.00015 0.00015 11 4YY 0.00005 0.00001 -0.00001 -0.00013 0.00013 12 4ZZ 0.00004 0.00000 0.00000 -0.00014 0.00013 13 4XY 0.00001 -0.00001 0.00001 -0.00004 0.00008 14 4XZ 0.00002 0.00000 -0.00002 0.00003 -0.00002 15 4YZ 0.00001 0.00000 0.00000 0.00004 0.00001 16 2 H 1S 0.00004 -0.00001 -0.00003 0.00005 0.00002 17 2S -0.00006 0.00001 -0.00005 -0.00014 0.00013 18 3 C 1S -0.00002 0.00002 -0.00001 -0.00016 -0.00014 19 2S -0.00006 0.00006 -0.00003 -0.00021 -0.00032 20 2PX 0.00002 -0.00007 0.00004 0.00009 0.00005 21 2PY 0.00000 0.00001 0.00001 0.00005 -0.00002 22 2PZ 0.00000 -0.00003 -0.00004 0.00014 0.00014 23 3S 0.00076 -0.00061 0.00056 0.00021 0.00042 24 3PX -0.00007 0.00007 -0.00004 -0.00015 -0.00041 25 3PY -0.00022 0.00018 0.00012 -0.00018 -0.00110 26 3PZ -0.00022 0.00025 -0.00013 -0.00011 0.00054 27 4XX -0.00004 0.00008 -0.00003 -0.00015 -0.00015 28 4YY -0.00002 0.00005 -0.00001 -0.00013 -0.00013 29 4ZZ -0.00002 0.00003 0.00000 -0.00014 -0.00013 30 4XY 0.00002 0.00000 -0.00001 0.00004 0.00008 31 4XZ 0.00000 0.00002 -0.00002 0.00003 0.00002 32 4YZ 0.00001 -0.00001 0.00000 -0.00004 0.00001 33 4 H 1S -0.00002 0.00003 -0.00003 0.00005 -0.00002 34 2S 0.00003 -0.00005 -0.00005 -0.00014 -0.00013 35 5 C 1S 0.00000 -0.00002 0.00003 -0.00009 -0.00025 36 2S 0.00004 -0.00013 0.00008 -0.00039 -0.00093 37 2PX 0.00000 -0.00005 -0.00004 0.00006 0.00005 38 2PY 0.00001 0.00001 -0.00004 0.00007 0.00013 39 2PZ 0.00000 0.00003 0.00002 -0.00002 -0.00005 40 3S -0.00043 0.00095 -0.00054 0.00141 0.00418 41 3PX 0.00004 0.00014 0.00018 -0.00077 -0.00117 42 3PY 0.00020 -0.00038 0.00038 -0.00027 -0.00134 43 3PZ -0.00003 -0.00032 -0.00029 -0.00005 0.00027 44 4XX -0.00002 0.00003 0.00004 -0.00002 -0.00012 45 4YY -0.00001 -0.00001 0.00003 -0.00018 -0.00028 46 4ZZ 0.00000 0.00000 0.00002 -0.00010 -0.00022 47 4XY 0.00000 -0.00001 -0.00002 0.00008 0.00014 48 4XZ 0.00001 -0.00001 0.00002 0.00008 0.00009 49 4YZ 0.00000 0.00002 0.00002 0.00000 0.00001 50 6 H 1S 0.00000 0.00000 0.00000 -0.00007 -0.00009 51 2S -0.00003 0.00006 -0.00012 -0.00010 -0.00006 52 7 C 1S -0.00002 0.00000 0.00003 -0.00009 0.00025 53 2S -0.00013 -0.00002 0.00008 -0.00040 0.00093 54 2PX -0.00005 -0.00002 -0.00004 0.00006 -0.00005 55 2PY 0.00000 -0.00001 0.00004 -0.00007 0.00013 56 2PZ 0.00003 0.00001 0.00002 -0.00002 0.00005 57 3S 0.00104 -0.00001 -0.00054 0.00144 -0.00417 58 3PX 0.00011 0.00010 0.00018 -0.00078 0.00116 59 3PY 0.00042 -0.00003 -0.00038 0.00028 -0.00133 60 3PZ -0.00028 -0.00016 -0.00029 -0.00005 -0.00027 61 4XX 0.00003 0.00000 0.00004 -0.00002 0.00012 62 4YY -0.00001 -0.00001 0.00003 -0.00018 0.00028 63 4ZZ 0.00000 0.00000 0.00002 -0.00010 0.00022 64 4XY 0.00001 0.00001 0.00002 -0.00008 0.00014 65 4XZ -0.00001 0.00000 0.00002 0.00008 -0.00009 66 4YZ -0.00002 -0.00001 -0.00002 0.00000 0.00001 67 8 H 1S 0.00000 0.00000 0.00000 -0.00007 0.00009 68 2S 0.00007 0.00000 -0.00012 -0.00011 0.00006 69 9 C 1S 0.00003 0.00000 -0.00002 -0.00007 0.00005 70 2S 0.00013 0.00000 -0.00005 -0.00009 0.00007 71 2PX -0.00001 0.00001 0.00004 0.00013 -0.00014 72 2PY 0.00001 0.00002 -0.00004 -0.00003 -0.00001 73 2PZ -0.00002 0.00000 0.00000 0.00005 0.00002 74 3S -0.00096 0.00005 0.00003 0.00021 0.00052 75 3PX 0.00047 -0.00007 -0.00022 -0.00031 0.00031 76 3PY -0.00009 0.00014 0.00017 -0.00004 0.00019 77 3PZ -0.00017 -0.00003 0.00006 -0.00029 0.00052 78 4XX 0.00001 -0.00001 -0.00002 -0.00005 0.00005 79 4YY 0.00002 0.00001 -0.00003 -0.00005 0.00004 80 4ZZ 0.00002 0.00000 -0.00002 -0.00003 0.00003 81 4XY 0.00000 -0.00001 0.00000 0.00003 0.00001 82 4XZ 0.00003 0.00001 -0.00002 0.00002 -0.00001 83 4YZ 0.00000 0.00000 0.00001 -0.00002 0.00005 84 10 H 1S 0.00007 -0.00001 -0.00002 -0.00003 0.00004 85 2S -0.00003 0.00001 0.00007 -0.00036 0.00027 86 11 H 1S 0.00001 0.00001 0.00002 0.00000 -0.00004 87 2S -0.00009 0.00004 0.00011 0.00032 -0.00036 88 12 C 1S -0.00001 0.00002 -0.00002 -0.00007 -0.00005 89 2S -0.00005 0.00012 -0.00005 -0.00009 -0.00007 90 2PX 0.00002 0.00000 0.00004 0.00013 0.00014 91 2PY -0.00001 -0.00002 0.00004 0.00003 -0.00001 92 2PZ 0.00001 -0.00002 0.00000 0.00005 -0.00002 93 3S 0.00043 -0.00086 0.00003 0.00021 -0.00052 94 3PX -0.00025 0.00040 -0.00022 -0.00031 -0.00031 95 3PY -0.00017 0.00003 -0.00017 0.00004 0.00019 96 3PZ 0.00004 -0.00017 0.00006 -0.00028 -0.00052 97 4XX -0.00001 0.00001 -0.00002 -0.00005 -0.00006 98 4YY 0.00000 0.00003 -0.00003 -0.00005 -0.00005 99 4ZZ -0.00001 0.00002 -0.00002 -0.00003 -0.00003 100 4XY 0.00001 0.00001 0.00000 -0.00003 0.00001 101 4XZ -0.00001 0.00003 -0.00002 0.00002 0.00001 102 4YZ 0.00000 0.00000 -0.00001 0.00002 0.00005 103 13 H 1S 0.00001 0.00001 0.00002 0.00000 0.00004 104 2S 0.00007 -0.00007 0.00011 0.00031 0.00036 105 14 H 1S -0.00003 0.00006 -0.00002 -0.00003 -0.00004 106 2S 0.00002 -0.00002 0.00007 -0.00036 -0.00027 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-0.00142 152 4ZZ -0.00756 153 4XY 0.00877 154 4XZ 0.00462 155 4YZ 0.00583 156 20 O 1S 1.99235 157 2S 0.89848 158 2PX 0.90461 159 2PY 0.96627 160 2PZ 1.04402 161 3S 1.01129 162 3PX 0.48631 163 3PY 0.56109 164 3PZ 0.60066 165 4XX 0.00299 166 4YY -0.00142 167 4ZZ -0.00756 168 4XY 0.00877 169 4XZ 0.00462 170 4YZ 0.00584 171 21 C 1S 1.99194 172 2S 0.71161 173 2PX 0.67629 174 2PY 0.53365 175 2PZ 0.77485 176 3S 0.44897 177 3PX 0.18877 178 3PY 0.10123 179 3PZ 0.28848 180 4XX 0.00761 181 4YY 0.00402 182 4ZZ 0.01050 183 4XY 0.02513 184 4XZ 0.01634 185 4YZ 0.01270 186 22 H 1S 0.54104 187 2S 0.30637 188 23 H 1S 0.54065 189 2S 0.33335 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.863699 0.366953 0.513837 -0.050068 -0.040452 0.007059 2 H 0.366953 0.612030 -0.050070 -0.007056 0.005863 -0.000146 3 C 0.513837 -0.050070 4.863752 0.366954 0.567554 -0.038391 4 H -0.050068 -0.007056 0.366954 0.612027 -0.049075 -0.007911 5 C -0.040452 0.005863 0.567554 -0.049075 4.996755 0.361729 6 H 0.007059 -0.000146 -0.038391 -0.007911 0.361729 0.610151 7 C 0.567577 -0.049076 -0.040451 0.005863 -0.023077 0.000197 8 H -0.038390 -0.007911 0.007059 -0.000146 0.000197 -0.000003 9 C -0.024796 0.005622 -0.030119 -0.000116 -0.035089 0.005215 10 H 0.003489 -0.000185 0.000899 0.000016 0.001628 -0.000165 11 H -0.005804 -0.000064 0.001826 -0.000002 0.002206 -0.000109 12 C -0.030115 -0.000116 -0.024796 0.005622 0.371235 -0.053190 13 H 0.001828 -0.000002 -0.005808 -0.000064 -0.034291 -0.000542 14 H 0.000899 0.000016 0.003490 -0.000185 -0.037706 -0.001212 15 C -0.014275 0.000046 -0.027141 0.000247 -0.005096 0.000944 16 C -0.027133 0.000247 -0.014282 0.000046 0.108678 -0.008926 17 H -0.000242 -0.000105 0.001156 0.000012 0.001566 -0.000045 18 H 0.001155 0.000012 -0.000241 -0.000105 -0.025387 0.000006 19 O 0.002494 -0.000013 0.001624 0.000455 -0.020448 0.000695 20 O 0.001624 0.000455 0.002496 -0.000013 -0.000063 -0.000014 21 C 0.002093 0.000109 0.002094 0.000109 0.001062 -0.000074 22 H -0.000026 0.000087 -0.000026 0.000087 0.000223 0.000003 23 H 0.000173 0.000002 0.000173 0.000002 -0.000104 0.000000 7 8 9 10 11 12 1 C 0.567577 -0.038390 -0.024796 0.003489 -0.005804 -0.030115 2 H -0.049076 -0.007911 0.005622 -0.000185 -0.000064 -0.000116 3 C -0.040451 0.007059 -0.030119 0.000899 0.001826 -0.024796 4 H 0.005863 -0.000146 -0.000116 0.000016 -0.000002 0.005622 5 C -0.023077 0.000197 -0.035089 0.001628 0.002206 0.371235 6 H 0.000197 -0.000003 0.005215 -0.000165 -0.000109 -0.053190 7 C 4.996732 0.361727 0.371246 -0.037711 -0.034289 -0.035092 8 H 0.361727 0.610156 -0.053193 -0.001211 -0.000543 0.005215 9 C 0.371246 -0.053193 5.075077 0.356908 0.368643 0.329147 10 H -0.037711 -0.001211 0.356908 0.625252 -0.043451 -0.028743 11 H -0.034289 -0.000543 0.368643 -0.043451 0.601471 -0.035153 12 C -0.035092 0.005215 0.329147 -0.028743 -0.035153 5.075079 13 H 0.002204 -0.000109 -0.035154 0.004712 -0.010679 0.368643 14 H 0.001630 -0.000165 -0.028745 -0.011487 0.004710 0.356913 15 C 0.108666 -0.008924 -0.016325 -0.005290 0.002106 -0.008677 16 C -0.005097 0.000944 -0.008675 0.000464 0.000388 -0.016335 17 H -0.025385 0.000007 -0.002068 0.007914 -0.000275 0.000178 18 H 0.001566 -0.000045 0.000177 -0.000511 0.000014 -0.002064 19 O -0.000062 -0.000014 0.000172 -0.000004 -0.000001 0.000367 20 O -0.020439 0.000694 0.000366 0.000142 -0.000024 0.000172 21 C 0.001062 -0.000074 0.000003 -0.000011 0.000000 0.000003 22 H 0.000223 0.000003 -0.000003 -0.000001 0.000000 -0.000003 23 H -0.000104 0.000000 0.000003 0.000001 0.000000 0.000003 13 14 15 16 17 18 1 C 0.001828 0.000899 -0.014275 -0.027133 -0.000242 0.001155 2 H -0.000002 0.000016 0.000046 0.000247 -0.000105 0.000012 3 C -0.005808 0.003490 -0.027141 -0.014282 0.001156 -0.000241 4 H -0.000064 -0.000185 0.000247 0.000046 0.000012 -0.000105 5 C -0.034291 -0.037706 -0.005096 0.108678 0.001566 -0.025387 6 H -0.000542 -0.001212 0.000944 -0.008926 -0.000045 0.000006 7 C 0.002204 0.001630 0.108666 -0.005097 -0.025385 0.001566 8 H -0.000109 -0.000165 -0.008924 0.000944 0.000007 -0.000045 9 C -0.035154 -0.028745 -0.016325 -0.008675 -0.002068 0.000177 10 H 0.004712 -0.011487 -0.005290 0.000464 0.007914 -0.000511 11 H -0.010679 0.004710 0.002106 0.000388 -0.000275 0.000014 12 C 0.368643 0.356913 -0.008677 -0.016335 0.000178 -0.002064 13 H 0.601471 -0.043448 0.000388 0.002106 0.000014 -0.000275 14 H -0.043448 0.625237 0.000463 -0.005287 -0.000510 0.007911 15 C 0.000388 0.000463 4.925856 0.511380 0.363410 -0.045555 16 C 0.002106 -0.005287 0.511380 4.925864 -0.045552 0.363409 17 H 0.000014 -0.000510 0.363410 -0.045552 0.566949 -0.000241 18 H -0.000275 0.007911 -0.045555 0.363409 -0.000241 0.566968 19 O -0.000024 0.000142 -0.040899 0.232639 0.002095 -0.034868 20 O -0.000001 -0.000004 0.232648 -0.040903 -0.034865 0.002095 21 C 0.000000 -0.000011 -0.062520 -0.062515 0.005511 0.005511 22 H 0.000000 -0.000001 0.005088 0.005087 -0.000316 -0.000316 23 H 0.000000 0.000001 0.005053 0.005054 0.000722 0.000722 19 20 21 22 23 1 C 0.002494 0.001624 0.002093 -0.000026 0.000173 2 H -0.000013 0.000455 0.000109 0.000087 0.000002 3 C 0.001624 0.002496 0.002094 -0.000026 0.000173 4 H 0.000455 -0.000013 0.000109 0.000087 0.000002 5 C -0.020448 -0.000063 0.001062 0.000223 -0.000104 6 H 0.000695 -0.000014 -0.000074 0.000003 0.000000 7 C -0.000062 -0.020439 0.001062 0.000223 -0.000104 8 H -0.000014 0.000694 -0.000074 0.000003 0.000000 9 C 0.000172 0.000366 0.000003 -0.000003 0.000003 10 H -0.000004 0.000142 -0.000011 -0.000001 0.000001 11 H -0.000001 -0.000024 0.000000 0.000000 0.000000 12 C 0.000367 0.000172 0.000003 -0.000003 0.000003 13 H -0.000024 -0.000001 0.000000 0.000000 0.000000 14 H 0.000142 -0.000004 -0.000011 -0.000001 0.000001 15 C -0.040899 0.232648 -0.062520 0.005088 0.005053 16 C 0.232639 -0.040903 -0.062515 0.005087 0.005054 17 H 0.002095 -0.034865 0.005511 -0.000316 0.000722 18 H -0.034868 0.002095 0.005511 -0.000316 0.000722 19 O 8.198919 -0.046026 0.265656 -0.034071 -0.050476 20 O -0.046026 8.198845 0.265690 -0.034072 -0.050488 21 C 0.265656 0.265690 4.653418 0.370050 0.344917 22 H -0.034071 -0.034072 0.370050 0.603031 -0.067634 23 H -0.050476 -0.050488 0.344917 -0.067634 0.685981 Mulliken charges: 1 1 C -0.101578 2 H 0.123302 3 C -0.101589 4 H 0.123302 5 C -0.147909 6 H 0.124728 7 C -0.147908 8 H 0.124724 9 C -0.278298 10 H 0.127344 11 H 0.149027 12 C -0.278292 13 H 0.149028 14 H 0.127348 15 C 0.078406 16 C 0.078400 17 H 0.160071 18 H 0.160060 19 O -0.478350 20 O -0.478315 21 C 0.207914 22 H 0.152585 23 H 0.126002 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021724 3 C 0.021713 5 C -0.023181 7 C -0.023184 9 C -0.001928 12 C -0.001916 15 C 0.238477 16 C 0.238460 19 O -0.478350 20 O -0.478315 21 C 0.486501 APT charges: 1 1 C -0.068013 2 H 0.007989 3 C -0.068073 4 H 0.007990 5 C 0.096367 6 H -0.023340 7 C 0.096339 8 H -0.023347 9 C 0.094285 10 H -0.045913 11 H -0.051911 12 C 0.094289 13 H -0.051916 14 H -0.045909 15 C 0.311531 16 C 0.311499 17 H 0.010277 18 H 0.010269 19 O -0.647083 20 O -0.647163 21 C 0.812955 22 H -0.052717 23 H -0.128404 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.060024 3 C -0.060083 5 C 0.073027 7 C 0.072992 9 C -0.003539 12 C -0.003537 15 C 0.321808 16 C 0.321768 19 O -0.647083 20 O -0.647163 21 C 0.631833 Electronic spatial extent (au): = 1485.1644 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1277 Y= -0.0003 Z= -1.0843 Tot= 1.0918 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5565 YY= -66.3028 ZZ= -62.1438 XY= 0.0005 XZ= -2.8233 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4445 YY= -2.3018 ZZ= 1.8572 XY= 0.0005 XZ= -2.8233 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.7727 YYY= -0.0013 ZZZ= -0.9012 XYY= 4.0793 XXY= -0.0009 XXZ= 0.4492 XZZ= -11.0202 YZZ= -0.0004 YYZ= -2.8063 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.9010 YYYY= -453.5164 ZZZZ= -374.8119 XXXY= 0.0030 XXXZ= -18.8627 YYYX= 0.0002 YYYZ= 0.0010 ZZZX= -10.3967 ZZZY= -0.0018 XXYY= -281.2225 XXZZ= -255.2253 YYZZ= -134.4992 XXYZ= 0.0019 YYXZ= -1.1855 ZZXY= -0.0001 N-N= 6.491468864647D+02 E-N=-2.463401630495D+03 KE= 4.958692929077D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168149 29.026265 2 O -19.168138 29.026355 3 O -10.286017 15.888299 4 O -10.237376 15.880867 5 O -10.236769 15.892190 6 O -10.185785 15.881676 7 O -10.185615 15.887770 8 O -10.184999 15.891266 9 O -10.184984 15.885151 10 O -10.169179 15.876564 11 O -10.168690 15.886139 12 O -1.102111 2.290453 13 O -1.006400 2.783780 14 O -0.830584 1.393776 15 O -0.761093 1.732924 16 O -0.735993 1.473514 17 O -0.729960 1.511909 18 O -0.641461 1.871417 19 O -0.607843 1.695484 20 O -0.606734 1.506386 21 O -0.585296 1.405903 22 O -0.528806 1.344213 23 O -0.500672 1.235715 24 O -0.494694 0.988499 25 O -0.470843 1.372468 26 O -0.453090 1.129606 27 O -0.451445 1.558081 28 O -0.439887 1.455848 29 O -0.408474 1.373779 30 O -0.397520 1.222891 31 O -0.388481 1.334980 32 O -0.379523 1.738381 33 O -0.362688 1.577876 34 O -0.351212 2.029426 35 O -0.345823 1.372090 36 O -0.328482 2.079945 37 O -0.322520 1.475214 38 O -0.317248 1.376128 39 O -0.274645 1.485787 40 O -0.196484 1.364446 41 O -0.190527 1.731186 42 V -0.004622 1.485911 43 V 0.015428 1.609492 44 V 0.081002 0.915255 45 V 0.109309 1.687687 46 V 0.112676 1.183782 47 V 0.119659 0.934103 48 V 0.130576 1.027787 49 V 0.133831 1.168423 50 V 0.145676 1.769702 51 V 0.154504 1.476361 52 V 0.169649 1.340602 53 V 0.171645 1.166259 54 V 0.175195 1.480393 55 V 0.180016 1.673739 56 V 0.197233 1.280060 57 V 0.203000 1.210231 58 V 0.212521 2.247512 59 V 0.242897 1.377372 60 V 0.243183 1.426377 61 V 0.247892 1.298399 62 V 0.305767 1.659873 63 V 0.317432 1.461582 64 V 0.328660 1.784572 65 V 0.375848 2.420455 66 V 0.435525 1.974867 67 V 0.470783 1.836103 68 V 0.482679 1.849451 69 V 0.487321 1.723594 70 V 0.505741 1.943826 71 V 0.530411 2.087964 72 V 0.534111 2.109807 73 V 0.546826 2.682786 74 V 0.570171 2.010558 75 V 0.573646 2.105199 76 V 0.582496 1.893036 77 V 0.582918 2.333023 78 V 0.605967 2.037527 79 V 0.626453 1.941506 80 V 0.646684 2.544737 81 V 0.651716 2.585725 82 V 0.680283 2.396452 83 V 0.691763 2.207352 84 V 0.725480 2.419995 85 V 0.738150 2.502918 86 V 0.747071 2.102171 87 V 0.763056 2.595497 88 V 0.804860 2.689972 89 V 0.813009 2.493219 90 V 0.824746 2.636413 91 V 0.835674 2.550317 92 V 0.847828 2.544016 93 V 0.849114 2.717484 94 V 0.859137 2.467443 95 V 0.866605 2.758923 96 V 0.882320 2.477240 97 V 0.888054 2.763379 98 V 0.891083 2.716581 99 V 0.897257 2.421024 100 V 0.904021 2.640303 101 V 0.919494 2.645942 102 V 0.950564 2.581714 103 V 0.962272 2.723181 104 V 0.973374 2.502482 105 V 0.985593 2.702278 106 V 1.011335 2.626549 107 V 1.053440 2.444042 108 V 1.076153 2.863332 109 V 1.120398 2.670472 110 V 1.129691 2.448585 111 V 1.140316 2.491323 112 V 1.148129 2.912277 113 V 1.199606 2.731505 114 V 1.202989 2.410027 115 V 1.251526 2.443010 116 V 1.289966 2.615507 117 V 1.314298 3.087577 118 V 1.329344 2.513787 119 V 1.399902 2.550918 120 V 1.415033 2.593761 121 V 1.441390 2.613871 122 V 1.462970 2.614746 123 V 1.486720 2.665783 124 V 1.533130 2.751261 125 V 1.563930 2.815438 126 V 1.584135 2.784688 127 V 1.628986 2.826437 128 V 1.644052 2.794707 129 V 1.679798 2.874965 130 V 1.732445 2.883969 131 V 1.746841 2.873347 132 V 1.759792 3.108733 133 V 1.792186 3.008122 134 V 1.857995 3.081149 135 V 1.870873 3.167665 136 V 1.893840 3.375152 137 V 1.898627 3.265931 138 V 1.944168 3.272806 139 V 1.961287 3.454020 140 V 1.963137 3.440167 141 V 1.988869 3.731089 142 V 2.013197 3.677434 143 V 2.015467 3.676577 144 V 2.023232 3.500506 145 V 2.059298 3.569042 146 V 2.077824 3.498443 147 V 2.098796 3.469665 148 V 2.113555 3.535509 149 V 2.181176 3.674547 150 V 2.183667 3.631438 151 V 2.237863 3.551332 152 V 2.261899 3.625807 153 V 2.278289 3.581134 154 V 2.279643 3.534000 155 V 2.316292 3.724544 156 V 2.318617 3.591499 157 V 2.372407 3.754131 158 V 2.414597 3.847211 159 V 2.448609 3.809439 160 V 2.459897 3.794889 161 V 2.464052 3.874350 162 V 2.482323 3.840123 163 V 2.510894 4.035245 164 V 2.550368 3.953478 165 V 2.590769 4.382767 166 V 2.633652 4.414836 167 V 2.648758 4.252938 168 V 2.674128 4.230541 169 V 2.691906 4.389535 170 V 2.701523 4.314764 171 V 2.754782 4.306919 172 V 2.767543 4.287492 173 V 2.803467 4.638597 174 V 2.888704 4.501863 175 V 2.896780 4.660140 176 V 2.943395 4.756899 177 V 3.132761 4.935493 178 V 3.137584 4.878379 179 V 4.011828 10.923771 180 V 4.124347 10.774119 181 V 4.127731 10.127335 182 V 4.223107 10.317842 183 V 4.288380 10.231882 184 V 4.360766 10.435656 185 V 4.379913 10.329824 186 V 4.448623 10.394589 187 V 4.509000 10.502699 188 V 4.603257 10.567473 189 V 4.870963 11.529699 Total kinetic energy from orbitals= 4.958692929077D+02 Exact polarizability: 113.356 -0.001 96.187 1.771 0.001 95.221 Approx polarizability: 162.474 -0.002 175.999 16.889 0.003 166.125 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -520.9123 -6.4328 -4.7119 -4.5396 0.0005 0.0007 Low frequencies --- 0.0007 65.8916 111.2680 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 12.1826140 6.7637455 5.4422314 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -520.9123 65.8810 111.2673 Red. masses -- 7.0571 3.4203 2.2881 Frc consts -- 1.1282 0.0087 0.0167 IR Inten -- 0.5108 0.3414 1.2838 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 1 -0.20 0.00 -0.10 -0.16 0.15 0.02 -0.11 0.00 -0.04 3 6 0.01 0.06 -0.03 0.08 0.09 -0.01 -0.07 0.00 -0.02 4 1 -0.20 0.00 -0.10 0.16 0.15 -0.02 -0.11 0.00 -0.04 5 6 0.28 0.09 0.21 0.12 0.04 -0.03 -0.03 0.00 -0.01 6 1 0.13 0.06 0.10 0.21 0.05 -0.05 -0.03 0.00 -0.02 7 6 0.28 -0.09 0.21 -0.12 0.04 0.03 -0.03 0.00 -0.01 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 -0.01 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 -0.01 -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 -0.28 0.10 -0.23 0.03 0.08 -0.07 0.00 0.00 -0.06 16 6 -0.28 -0.10 -0.23 -0.03 0.08 0.07 0.00 0.00 -0.06 17 1 0.21 -0.16 0.19 0.08 0.19 -0.14 0.00 0.00 -0.06 18 1 0.21 0.16 0.19 -0.08 0.19 0.14 0.00 0.00 -0.06 19 8 -0.01 0.00 0.02 -0.01 -0.06 0.17 0.00 0.01 -0.08 20 8 -0.01 0.00 0.02 0.01 -0.06 -0.17 0.00 -0.01 -0.08 21 6 -0.02 0.00 0.02 0.00 -0.11 0.00 0.13 0.00 0.24 22 1 -0.03 0.00 0.01 0.00 -0.26 0.00 0.55 0.00 0.35 23 1 -0.01 0.00 -0.01 0.00 -0.03 0.00 -0.13 0.00 0.62 4 5 6 A A A Frequencies -- 131.8486 162.6178 167.7205 Red. masses -- 4.4021 2.6035 4.6535 Frc consts -- 0.0451 0.0406 0.0771 IR Inten -- 0.0282 0.0368 1.0879 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 1 -0.13 0.04 -0.07 0.09 0.10 0.07 0.37 0.00 0.21 3 6 0.08 0.04 0.04 -0.03 0.09 -0.03 0.22 0.00 0.13 4 1 0.13 0.04 0.07 -0.09 0.10 -0.07 0.37 0.00 0.21 5 6 0.24 0.10 0.12 -0.03 0.02 -0.06 0.03 0.00 0.08 6 1 0.32 0.11 0.16 -0.05 0.02 -0.13 0.03 0.00 0.10 7 6 -0.24 0.10 -0.12 0.03 0.02 0.06 0.03 0.00 0.08 8 1 -0.32 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 -0.03 10 1 -0.22 0.16 -0.11 -0.40 0.13 -0.09 -0.18 0.00 -0.01 11 1 -0.20 -0.18 -0.12 -0.10 -0.18 -0.39 -0.05 0.00 -0.14 12 6 0.14 0.02 0.08 0.11 -0.01 0.09 -0.08 0.00 -0.03 13 1 0.20 -0.18 0.12 0.09 -0.18 0.39 -0.05 0.00 -0.14 14 1 0.22 0.16 0.11 0.40 0.13 0.09 -0.18 0.00 -0.01 15 6 0.07 -0.05 0.07 -0.04 -0.04 -0.03 0.03 0.00 0.05 16 6 -0.07 -0.05 -0.07 0.04 -0.04 0.03 0.03 0.00 0.05 17 1 0.00 -0.04 0.03 0.01 -0.04 -0.01 0.13 0.02 0.07 18 1 0.00 -0.04 -0.03 0.00 -0.04 0.01 0.13 -0.02 0.07 19 8 -0.06 -0.05 -0.10 0.09 -0.05 0.12 -0.14 0.02 -0.20 20 8 0.06 -0.05 0.10 -0.09 -0.05 -0.12 -0.14 -0.02 -0.20 21 6 0.00 -0.08 0.00 0.00 -0.01 0.00 -0.06 0.00 0.01 22 1 0.00 0.00 0.00 0.00 -0.09 0.00 0.21 0.00 0.08 23 1 0.00 -0.17 0.00 0.00 0.11 0.00 -0.23 0.00 0.26 7 8 9 A A A Frequencies -- 232.5528 264.5693 391.1541 Red. masses -- 4.1722 4.1078 3.2720 Frc consts -- 0.1329 0.1694 0.2950 IR Inten -- 0.0749 0.7800 3.5598 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 1 -0.08 -0.02 -0.06 0.01 0.01 -0.10 0.33 0.02 0.16 3 6 0.05 -0.01 0.03 0.05 -0.01 -0.08 0.16 0.01 0.05 4 1 0.08 -0.02 0.06 0.01 -0.01 -0.10 0.33 -0.02 0.16 5 6 0.07 0.06 0.07 0.05 -0.01 -0.09 -0.14 -0.01 -0.04 6 1 0.01 0.05 0.13 0.06 -0.01 -0.11 -0.25 -0.03 -0.08 7 6 -0.07 0.06 -0.07 0.05 0.01 -0.09 -0.14 0.01 -0.04 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 0.19 -0.01 0.06 11 1 0.02 0.21 0.29 0.18 -0.01 0.29 -0.05 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 -0.05 -0.02 0.30 14 1 -0.28 0.05 -0.04 0.43 0.00 0.03 0.19 0.01 0.06 15 6 -0.08 -0.18 0.03 -0.08 -0.01 0.07 -0.11 0.00 -0.17 16 6 0.08 -0.18 -0.03 -0.08 0.01 0.07 -0.11 0.00 -0.17 17 1 -0.15 -0.25 0.05 -0.13 0.03 0.02 -0.16 -0.03 -0.17 18 1 0.15 -0.25 -0.05 -0.13 -0.03 0.02 -0.16 0.03 -0.17 19 8 0.20 -0.05 0.04 -0.16 0.00 0.00 0.05 -0.01 0.04 20 8 -0.20 -0.05 -0.04 -0.16 0.00 0.00 0.05 0.01 0.04 21 6 0.00 0.10 0.00 -0.15 0.00 0.03 0.03 0.00 -0.01 22 1 0.00 0.13 0.00 -0.10 0.00 0.05 -0.02 0.00 -0.03 23 1 0.00 0.27 0.00 -0.18 0.00 0.08 0.08 0.00 -0.07 10 11 12 A A A Frequencies -- 527.5359 549.2850 582.5827 Red. masses -- 3.2821 5.4810 3.8360 Frc consts -- 0.5382 0.9743 0.7671 IR Inten -- 3.0242 0.0082 1.1318 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 -0.02 2 1 0.52 -0.08 0.21 0.04 0.02 -0.31 -0.28 0.00 -0.09 3 6 -0.23 -0.03 -0.08 -0.07 0.18 0.20 0.12 -0.03 0.02 4 1 -0.52 -0.08 -0.21 -0.04 0.02 0.31 0.28 0.00 0.09 5 6 0.09 0.02 0.05 -0.08 0.06 0.16 -0.07 -0.03 -0.04 6 1 -0.04 0.00 -0.02 0.09 0.07 -0.09 -0.04 -0.03 0.02 7 6 -0.09 0.02 -0.05 0.08 0.06 -0.16 0.07 -0.03 0.04 8 1 0.04 0.00 0.02 -0.09 0.07 0.09 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 0.13 -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 0.06 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 -0.06 0.02 0.16 14 1 -0.13 -0.05 0.01 -0.25 -0.16 0.18 0.10 0.03 -0.01 15 6 0.12 0.01 0.10 0.01 -0.02 0.02 0.20 0.01 0.22 16 6 -0.12 0.01 -0.10 -0.01 -0.02 -0.02 -0.20 0.01 -0.22 17 1 0.05 0.05 0.03 0.01 -0.04 0.03 0.36 -0.05 0.34 18 1 -0.05 0.05 -0.03 -0.01 -0.04 -0.03 -0.36 -0.05 -0.34 19 8 0.03 0.01 0.05 0.02 -0.01 0.01 0.04 0.01 0.09 20 8 -0.03 0.01 -0.05 -0.02 -0.01 -0.01 -0.04 0.01 -0.09 21 6 0.00 0.02 0.00 0.00 0.03 0.00 0.00 0.05 0.00 22 1 0.00 0.01 0.00 0.00 0.03 0.00 0.00 0.02 0.00 23 1 0.00 0.08 0.00 0.00 0.03 0.00 0.00 0.06 0.00 13 14 15 A A A Frequencies -- 597.3782 700.9897 744.6133 Red. masses -- 5.4915 1.1696 6.5776 Frc consts -- 1.1546 0.3386 2.1487 IR Inten -- 2.4047 19.8478 1.5329 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.03 -0.22 -0.05 0.01 -0.01 -0.03 0.00 -0.01 2 1 0.04 0.22 -0.08 0.37 -0.04 0.18 0.20 -0.05 0.09 3 6 0.08 0.03 -0.22 -0.05 -0.01 -0.01 -0.03 0.00 -0.01 4 1 0.04 -0.22 -0.08 0.37 0.04 0.18 0.20 0.05 0.09 5 6 -0.02 0.32 -0.01 0.01 0.04 0.01 0.00 -0.01 0.00 6 1 -0.08 0.31 0.01 0.40 0.10 0.21 0.17 0.02 0.07 7 6 -0.02 -0.32 -0.01 0.01 -0.04 0.01 0.00 0.01 0.00 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 0.14 0.00 0.01 0.00 0.00 0.01 -0.01 10 1 0.08 0.04 0.05 0.00 0.02 0.00 0.06 -0.02 -0.01 11 1 -0.09 0.10 0.21 0.00 0.00 0.00 -0.01 0.03 0.06 12 6 -0.13 0.05 0.14 0.00 -0.01 0.00 0.00 -0.01 -0.01 13 1 -0.09 -0.10 0.21 0.00 0.00 0.00 -0.01 -0.03 0.06 14 1 0.08 -0.04 0.05 0.00 -0.02 0.00 0.06 0.02 -0.01 15 6 0.06 0.02 0.08 0.01 -0.02 -0.02 -0.11 -0.03 0.07 16 6 0.06 -0.02 0.08 0.01 0.02 -0.02 -0.11 0.03 0.07 17 1 0.20 0.01 0.15 -0.25 0.06 -0.20 0.01 0.27 -0.12 18 1 0.20 -0.01 0.15 -0.25 -0.06 -0.20 0.01 -0.27 -0.12 19 8 0.00 0.01 -0.01 0.00 -0.03 0.00 -0.01 0.39 -0.01 20 8 0.00 -0.01 -0.01 0.00 0.03 0.00 -0.01 -0.39 -0.01 21 6 0.01 0.00 0.00 -0.02 0.00 0.00 0.20 0.00 -0.07 22 1 0.02 0.00 0.00 -0.01 0.00 0.01 0.08 0.00 -0.12 23 1 0.00 0.00 0.01 -0.03 0.00 0.02 0.38 0.00 -0.27 16 17 18 A A A Frequencies -- 781.1927 817.5834 818.3794 Red. masses -- 1.1467 1.6039 1.5528 Frc consts -- 0.4123 0.6317 0.6127 IR Inten -- 15.4341 0.9108 26.6401 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.02 0.07 -0.04 0.08 0.01 0.00 -0.03 2 1 -0.27 0.08 -0.09 -0.28 0.01 -0.07 0.13 -0.05 0.00 3 6 0.04 0.00 0.02 -0.07 -0.04 -0.08 -0.01 0.00 0.03 4 1 -0.27 -0.08 -0.09 0.28 0.01 0.07 -0.13 -0.05 0.00 5 6 0.01 0.04 0.01 -0.03 0.06 -0.02 0.01 0.00 0.01 6 1 -0.12 0.02 -0.03 0.49 0.14 0.29 0.02 0.00 0.02 7 6 0.01 -0.04 0.01 0.03 0.06 0.02 -0.01 0.00 -0.01 8 1 -0.12 -0.02 -0.03 -0.49 0.14 -0.29 -0.02 0.00 -0.02 9 6 0.02 -0.02 0.03 0.06 -0.02 0.00 -0.04 0.00 0.01 10 1 -0.19 0.10 0.02 -0.10 -0.02 0.04 0.06 -0.02 0.00 11 1 0.05 -0.10 -0.20 0.10 -0.01 -0.15 -0.07 -0.02 0.11 12 6 0.02 0.02 0.03 -0.06 -0.02 0.00 0.04 0.00 -0.01 13 1 0.05 0.10 -0.20 -0.10 -0.01 0.15 0.07 -0.02 -0.11 14 1 -0.19 -0.10 0.02 0.10 -0.02 -0.04 -0.06 -0.02 0.00 15 6 0.01 -0.02 0.00 -0.02 0.04 0.01 -0.12 0.07 0.03 16 6 0.01 0.02 0.00 0.02 0.04 -0.01 0.12 0.07 -0.03 17 1 -0.38 0.18 -0.33 0.01 0.02 0.05 0.40 -0.20 0.48 18 1 -0.38 -0.18 -0.33 -0.01 0.02 -0.05 -0.40 -0.20 -0.48 19 8 0.00 0.01 0.00 0.03 -0.04 -0.02 -0.01 -0.03 0.01 20 8 0.00 -0.01 0.00 -0.03 -0.04 0.02 0.01 -0.03 -0.01 21 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 22 1 0.00 0.00 0.00 0.00 0.06 0.00 0.00 -0.02 0.00 23 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.11 0.00 19 20 21 A A A Frequencies -- 837.5984 849.3894 866.8102 Red. masses -- 1.9909 1.6201 3.8472 Frc consts -- 0.8229 0.6887 1.7031 IR Inten -- 0.6361 1.7943 11.9643 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.06 -0.04 -0.01 0.01 -0.04 0.01 -0.03 2 1 0.09 -0.02 -0.05 0.26 0.01 0.19 0.14 -0.01 0.05 3 6 0.02 -0.01 -0.06 -0.04 0.01 0.01 0.04 0.01 0.03 4 1 0.09 0.02 -0.05 0.26 -0.01 0.19 -0.14 -0.01 -0.05 5 6 0.01 -0.07 -0.05 -0.06 0.06 0.01 -0.01 -0.03 0.00 6 1 0.17 -0.06 -0.12 -0.23 0.04 0.00 -0.21 -0.06 -0.11 7 6 0.01 0.07 -0.05 -0.06 -0.06 0.01 0.01 -0.03 0.00 8 1 0.17 0.06 -0.12 -0.23 -0.04 0.00 0.21 -0.06 0.11 9 6 -0.02 0.12 0.13 0.11 -0.08 -0.02 -0.01 0.00 -0.01 10 1 -0.34 0.41 0.08 -0.18 0.16 -0.06 0.02 0.00 -0.01 11 1 -0.04 -0.18 -0.22 0.09 -0.31 -0.29 -0.02 0.01 0.04 12 6 -0.02 -0.12 0.13 0.11 0.08 -0.02 0.01 0.00 0.01 13 1 -0.04 0.18 -0.22 0.09 0.31 -0.29 0.02 0.01 -0.04 14 1 -0.34 -0.41 0.08 -0.18 -0.16 -0.06 -0.02 0.00 0.01 15 6 -0.01 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.20 0.09 16 6 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.01 0.20 -0.09 17 1 0.10 -0.06 0.09 0.17 -0.10 0.15 -0.31 0.38 -0.16 18 1 0.10 0.06 0.09 0.17 0.10 0.15 0.31 0.38 0.16 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.13 -0.11 20 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.13 0.11 21 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.11 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.26 0.00 23 1 0.01 0.00 0.00 0.02 0.00 -0.01 0.00 0.03 0.00 22 23 24 A A A Frequencies -- 925.8631 961.4605 961.7337 Red. masses -- 2.1421 1.2949 1.7614 Frc consts -- 1.0819 0.7053 0.9599 IR Inten -- 0.6573 0.1782 0.7983 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 -0.05 0.05 0.02 0.01 0.13 0.04 -0.03 2 1 -0.10 -0.23 -0.24 -0.31 0.09 -0.13 -0.54 0.12 -0.32 3 6 -0.02 -0.04 0.05 0.06 -0.02 0.01 -0.12 0.04 0.03 4 1 0.10 -0.23 0.24 -0.32 -0.09 -0.14 0.53 0.12 0.32 5 6 -0.08 0.13 0.03 -0.08 0.00 -0.01 0.01 -0.10 0.00 6 1 -0.26 0.11 0.08 0.40 0.08 0.35 -0.04 -0.11 -0.10 7 6 0.08 0.13 -0.03 -0.08 0.00 -0.01 -0.02 -0.10 0.00 8 1 0.26 0.11 -0.08 0.40 -0.08 0.35 0.05 -0.11 0.12 9 6 -0.10 -0.04 0.11 0.02 -0.04 -0.01 -0.07 0.04 0.01 10 1 -0.21 -0.25 0.21 -0.01 0.03 -0.03 0.09 0.06 -0.03 11 1 -0.16 -0.21 0.12 -0.02 -0.15 -0.01 -0.08 0.07 0.11 12 6 0.10 -0.04 -0.11 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 0.08 0.08 -0.11 14 1 0.21 -0.25 -0.21 -0.01 -0.03 -0.03 -0.09 0.06 0.03 15 6 0.02 -0.01 0.00 0.00 -0.03 -0.03 0.00 0.01 0.02 16 6 -0.02 -0.01 0.00 0.00 0.03 -0.03 0.00 0.01 -0.02 17 1 -0.05 0.03 -0.06 0.09 -0.16 0.12 -0.03 0.00 0.01 18 1 0.05 0.03 0.06 0.08 0.16 0.12 0.04 0.01 -0.01 19 8 0.00 0.00 0.00 -0.01 0.01 0.01 0.01 0.01 0.00 20 8 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.01 0.01 0.00 21 6 0.00 0.01 0.00 0.01 0.00 0.00 0.00 -0.03 0.00 22 1 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 23 1 0.00 0.02 0.00 0.02 0.00 -0.01 0.00 -0.02 0.00 25 26 27 A A A Frequencies -- 972.1304 1008.1352 1016.8965 Red. masses -- 3.5434 1.7772 5.8219 Frc consts -- 1.9729 1.0642 3.5471 IR Inten -- 62.0329 6.3555 2.2996 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.02 0.00 -0.06 0.10 -0.01 0.04 -0.03 2 1 0.01 0.02 -0.02 -0.33 0.04 -0.01 0.08 0.05 0.02 3 6 -0.02 0.02 0.02 0.00 -0.06 -0.10 -0.01 -0.04 -0.03 4 1 -0.01 0.02 0.02 0.33 0.04 0.01 0.08 -0.05 0.02 5 6 0.00 -0.04 -0.01 0.06 0.08 0.02 0.03 -0.02 0.02 6 1 0.07 -0.03 0.00 -0.51 -0.01 -0.25 -0.12 -0.05 0.04 7 6 0.00 -0.04 0.01 -0.06 0.08 -0.02 0.03 0.02 0.02 8 1 -0.07 -0.03 0.00 0.51 -0.01 0.25 -0.12 0.05 0.04 9 6 -0.03 0.02 0.01 0.06 -0.03 -0.06 -0.02 -0.03 0.01 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 -0.05 -0.05 0.01 0.04 -0.02 12 6 0.03 0.02 -0.01 -0.06 -0.03 0.06 -0.02 0.03 0.01 13 1 0.02 0.03 -0.02 -0.05 -0.05 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 0.05 0.00 -0.08 -0.02 0.02 -0.02 0.21 -0.04 -0.18 16 6 -0.05 0.00 0.08 0.02 0.02 0.02 0.21 0.04 -0.18 17 1 0.38 0.25 -0.15 0.12 -0.01 0.07 0.22 -0.12 -0.13 18 1 -0.38 0.25 0.15 -0.12 -0.01 -0.07 0.22 0.12 -0.13 19 8 -0.06 -0.17 -0.02 -0.01 -0.02 0.00 0.00 0.18 0.07 20 8 0.06 -0.17 0.02 0.01 -0.02 0.00 0.00 -0.18 0.07 21 6 0.00 0.35 0.00 0.00 0.03 0.00 -0.39 0.00 0.14 22 1 0.00 0.50 0.00 0.00 0.05 0.00 -0.32 0.00 0.16 23 1 0.00 0.23 0.00 0.00 0.01 0.00 -0.42 0.00 0.20 28 29 30 A A A Frequencies -- 1024.9482 1051.8547 1072.3325 Red. masses -- 2.8538 2.0157 1.8904 Frc consts -- 1.7664 1.3140 1.2808 IR Inten -- 4.6107 5.3941 82.6196 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.12 0.13 0.04 0.02 -0.05 0.01 -0.03 0.01 2 1 -0.17 -0.11 0.07 0.06 0.02 -0.04 -0.03 -0.10 -0.05 3 6 -0.01 0.12 0.13 -0.04 0.02 0.05 0.01 0.03 0.01 4 1 -0.17 0.11 0.07 -0.06 0.02 0.04 -0.03 0.10 -0.05 5 6 -0.04 0.14 -0.04 0.08 -0.04 0.04 -0.04 -0.01 -0.01 6 1 0.19 0.16 -0.33 -0.12 -0.07 -0.08 0.13 0.02 0.06 7 6 -0.04 -0.14 -0.04 -0.08 -0.04 -0.04 -0.04 0.01 -0.01 8 1 0.19 -0.16 -0.33 0.12 -0.07 0.08 0.13 -0.02 0.06 9 6 0.03 0.15 -0.05 0.10 0.01 0.14 0.01 -0.01 -0.01 10 1 0.18 0.30 -0.14 -0.40 0.13 0.19 0.02 0.05 -0.04 11 1 0.04 0.18 -0.05 0.21 -0.05 -0.40 -0.05 -0.14 0.04 12 6 0.03 -0.15 -0.05 -0.10 0.01 -0.14 0.01 0.01 -0.01 13 1 0.04 -0.18 -0.05 -0.21 -0.05 0.40 -0.05 0.14 0.04 14 1 0.18 -0.30 -0.14 0.40 0.13 -0.19 0.02 -0.05 -0.04 15 6 0.02 -0.02 -0.03 -0.03 0.01 0.01 -0.06 0.10 0.05 16 6 0.02 0.02 -0.03 0.03 0.01 -0.01 -0.06 -0.10 0.05 17 1 0.05 -0.10 0.04 -0.01 -0.01 0.03 0.27 0.52 -0.16 18 1 0.05 0.10 0.04 0.01 -0.01 -0.03 0.27 -0.52 -0.16 19 8 -0.01 0.02 0.01 -0.01 0.00 0.01 0.09 0.00 -0.03 20 8 -0.01 -0.02 0.01 0.01 0.00 -0.01 0.09 0.00 -0.03 21 6 -0.03 0.00 0.02 0.00 0.01 0.00 -0.13 0.00 0.01 22 1 -0.04 0.00 0.01 0.00 0.00 0.00 0.05 0.00 0.05 23 1 -0.03 0.00 0.01 0.00 -0.04 0.00 -0.20 0.00 0.11 31 32 33 A A A Frequencies -- 1080.1849 1111.3741 1163.9758 Red. masses -- 3.0190 1.7462 1.5059 Frc consts -- 2.0754 1.2708 1.2021 IR Inten -- 1.4133 4.7893 9.4648 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.01 0.10 -0.04 0.00 0.00 0.00 2 1 -0.02 0.02 0.03 -0.04 0.46 0.16 0.00 0.03 0.02 3 6 0.01 0.00 -0.01 0.01 -0.10 -0.04 0.00 0.00 0.00 4 1 0.02 0.02 -0.03 -0.04 -0.46 0.16 0.00 -0.03 0.02 5 6 -0.01 0.01 0.00 -0.04 0.00 0.06 0.01 0.00 0.00 6 1 -0.02 0.01 0.02 -0.19 -0.02 0.24 0.01 0.00 -0.05 7 6 0.01 0.01 0.00 -0.04 0.00 0.06 0.01 0.00 0.00 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 0.03 -0.03 -0.01 0.11 0.18 -0.08 -0.02 -0.04 0.02 11 1 -0.01 0.03 0.05 0.08 0.24 -0.07 0.01 0.02 -0.01 12 6 0.00 0.00 0.02 0.03 -0.11 -0.04 0.00 0.00 0.00 13 1 0.01 0.03 -0.05 0.08 -0.24 -0.07 0.01 -0.02 -0.01 14 1 -0.03 -0.03 0.01 0.11 -0.18 -0.08 -0.02 0.04 0.02 15 6 -0.13 0.00 0.18 -0.02 0.01 0.01 -0.02 -0.03 0.01 16 6 0.13 0.00 -0.18 -0.02 -0.01 0.01 -0.02 0.03 0.01 17 1 -0.60 0.07 -0.08 0.05 0.08 -0.02 -0.07 -0.13 0.07 18 1 0.60 0.07 0.07 0.05 -0.08 -0.02 -0.07 0.13 0.07 19 8 -0.12 -0.05 0.09 0.01 0.00 0.00 0.03 0.02 0.04 20 8 0.12 -0.05 -0.09 0.01 0.00 0.00 0.03 -0.02 0.04 21 6 0.00 0.14 0.00 -0.01 0.00 0.00 -0.04 0.00 -0.18 22 1 0.00 0.00 0.00 0.03 0.00 0.00 0.71 0.00 -0.01 23 1 0.00 -0.28 0.00 -0.03 0.00 0.02 -0.46 0.00 0.42 34 35 36 A A A Frequencies -- 1187.6575 1191.3296 1198.8306 Red. masses -- 1.1795 1.1627 1.9763 Frc consts -- 0.9803 0.9723 1.6735 IR Inten -- 65.4638 0.0072 235.4148 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.01 0.00 -0.03 -0.02 0.00 0.00 -0.01 2 1 -0.06 0.37 0.22 0.06 -0.36 -0.21 0.03 -0.21 -0.13 3 6 -0.01 -0.02 0.01 0.00 -0.03 0.02 0.00 0.00 -0.01 4 1 -0.06 -0.37 0.22 -0.06 -0.36 0.21 0.03 0.21 -0.13 5 6 0.00 0.00 -0.02 0.02 0.04 -0.06 0.01 0.00 0.00 6 1 0.22 0.02 -0.34 0.24 0.05 -0.49 -0.13 -0.01 0.19 7 6 0.00 0.00 -0.02 -0.02 0.04 0.06 0.01 0.00 0.00 8 1 0.22 -0.02 -0.34 -0.24 0.05 0.49 -0.13 0.01 0.19 9 6 0.01 -0.01 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 10 1 -0.14 -0.28 0.14 0.02 0.07 -0.03 0.05 0.12 -0.05 11 1 0.03 0.01 -0.04 0.04 0.09 -0.02 0.04 0.10 -0.02 12 6 0.01 0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 13 1 0.03 -0.01 -0.04 -0.04 0.09 0.02 0.04 -0.10 -0.02 14 1 -0.14 0.28 0.14 -0.02 0.07 0.03 0.05 -0.12 -0.05 15 6 -0.03 -0.01 0.02 0.00 0.00 0.00 -0.06 -0.04 0.06 16 6 -0.03 0.01 0.02 0.00 0.00 0.00 -0.06 0.04 0.06 17 1 -0.03 -0.06 0.07 -0.03 0.00 -0.01 -0.37 -0.35 0.20 18 1 -0.03 0.06 0.07 0.03 0.00 0.01 -0.37 0.35 0.20 19 8 0.04 0.00 -0.03 0.00 0.00 0.00 0.11 0.03 -0.08 20 8 0.04 0.00 -0.03 0.00 0.00 0.00 0.11 -0.03 -0.08 21 6 -0.04 0.00 0.04 0.00 0.00 0.00 -0.11 0.00 0.06 22 1 -0.12 0.00 0.02 0.00 0.01 0.00 -0.17 0.00 0.04 23 1 0.03 0.00 -0.05 0.00 -0.01 0.00 -0.02 0.00 -0.05 37 38 39 A A A Frequencies -- 1212.6081 1233.9273 1290.5963 Red. masses -- 1.0770 1.1030 1.0922 Frc consts -- 0.9331 0.9895 1.0718 IR Inten -- 0.3220 4.8167 3.6959 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 1 0.00 -0.01 0.00 0.02 -0.17 -0.09 0.01 0.02 0.01 3 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.01 4 1 0.00 -0.01 0.00 0.02 0.17 -0.09 -0.01 0.02 -0.01 5 6 0.00 0.00 0.00 -0.04 0.01 -0.03 0.02 0.00 0.01 6 1 0.00 0.00 0.00 0.00 0.02 0.13 -0.02 -0.01 0.01 7 6 0.00 0.00 0.00 -0.04 -0.01 -0.03 -0.02 0.00 -0.01 8 1 0.00 0.00 0.00 0.00 -0.02 0.13 0.02 -0.01 -0.01 9 6 0.00 0.00 0.00 0.02 0.00 0.03 -0.04 0.00 -0.03 10 1 0.00 0.00 0.00 -0.15 -0.22 0.15 -0.09 -0.42 0.14 11 1 0.00 0.00 0.00 0.25 0.43 -0.28 0.16 0.48 -0.15 12 6 0.00 0.00 0.00 0.02 0.00 0.03 0.04 0.00 0.03 13 1 0.00 0.00 0.00 0.25 -0.43 -0.28 -0.16 0.48 0.15 14 1 0.00 0.00 0.00 -0.15 0.22 0.15 0.09 -0.42 -0.14 15 6 -0.02 0.00 0.03 -0.01 0.00 0.00 0.01 0.01 -0.01 16 6 0.02 0.00 -0.03 -0.01 0.00 0.00 -0.01 0.01 0.01 17 1 0.03 0.08 -0.02 0.11 0.06 -0.01 -0.03 -0.06 0.04 18 1 -0.03 0.08 0.02 0.11 -0.06 -0.01 0.03 -0.06 -0.04 19 8 -0.01 -0.01 -0.03 -0.01 -0.01 0.01 0.00 0.00 0.00 20 8 0.01 -0.01 0.03 -0.01 0.01 0.01 0.00 0.00 0.00 21 6 0.00 0.03 0.00 0.01 0.00 0.00 0.00 0.00 0.00 22 1 0.00 -0.74 0.00 0.01 0.00 0.00 0.00 0.01 0.00 23 1 0.00 0.65 0.00 0.01 0.00 0.00 0.00 0.05 0.00 40 41 42 A A A Frequencies -- 1305.0060 1324.0227 1370.2929 Red. masses -- 1.2559 1.9313 1.3238 Frc consts -- 1.2602 1.9947 1.4646 IR Inten -- 0.5259 9.8531 0.9091 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 1 0.00 0.01 0.01 0.04 -0.14 -0.12 -0.03 0.23 0.13 3 6 0.00 0.00 0.00 0.02 0.05 -0.06 -0.01 -0.03 0.02 4 1 0.00 0.01 -0.01 0.04 0.14 -0.12 0.03 0.23 -0.13 5 6 0.00 0.00 0.00 -0.06 0.02 0.08 -0.01 -0.01 0.03 6 1 0.00 0.00 -0.01 -0.06 0.02 0.03 0.16 -0.01 -0.28 7 6 0.00 0.00 0.00 -0.06 -0.02 0.08 0.01 -0.01 -0.03 8 1 0.00 0.00 0.01 -0.06 -0.02 0.03 -0.16 -0.01 0.28 9 6 0.00 0.00 0.01 0.06 0.13 -0.05 0.05 0.08 -0.05 10 1 0.00 0.07 -0.02 -0.23 -0.42 0.23 -0.18 -0.35 0.17 11 1 -0.02 -0.07 0.03 -0.13 -0.27 0.13 -0.13 -0.29 0.13 12 6 0.00 0.00 -0.01 0.06 -0.13 -0.05 -0.05 0.08 0.05 13 1 0.02 -0.06 -0.03 -0.13 0.27 0.14 0.13 -0.29 -0.13 14 1 0.00 0.07 0.02 -0.23 0.42 0.23 0.18 -0.35 -0.17 15 6 0.06 0.06 -0.05 0.02 0.03 0.00 0.00 0.00 0.00 16 6 -0.06 0.06 0.05 0.02 -0.03 0.00 0.00 0.00 0.00 17 1 -0.36 -0.46 0.22 -0.14 -0.07 0.02 0.01 0.00 0.00 18 1 0.36 -0.46 -0.22 -0.14 0.07 0.02 -0.01 0.00 0.00 19 8 -0.02 -0.03 0.01 0.00 0.01 0.00 0.00 0.00 0.00 20 8 0.02 -0.03 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 21 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.15 0.00 0.00 0.00 0.00 0.00 0.01 0.00 23 1 0.00 0.40 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1405.1432 1459.6224 1461.2447 Red. masses -- 1.5824 1.3463 2.8437 Frc consts -- 1.8408 1.6900 3.5776 IR Inten -- 2.7882 5.4386 58.7332 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 -0.02 0.00 0.00 0.00 0.01 -0.09 -0.05 2 1 -0.06 0.40 0.25 0.00 0.01 0.01 0.01 0.12 0.08 3 6 0.00 -0.06 0.02 0.00 0.00 0.00 0.01 0.09 -0.05 4 1 0.06 0.40 -0.25 0.00 0.01 -0.01 0.01 -0.12 0.08 5 6 -0.06 0.04 0.08 0.00 0.00 0.00 -0.06 -0.06 0.05 6 1 0.15 0.05 -0.32 0.01 0.00 -0.01 0.18 -0.04 -0.10 7 6 0.06 0.04 -0.08 0.00 0.00 0.00 -0.06 0.06 0.05 8 1 -0.15 0.05 0.32 -0.01 0.00 0.01 0.18 0.04 -0.10 9 6 -0.06 -0.05 0.06 0.00 0.00 0.00 0.01 -0.07 0.00 10 1 0.11 0.23 -0.08 0.01 0.00 0.00 0.02 0.20 -0.10 11 1 0.06 0.18 -0.09 0.01 0.01 -0.01 0.12 0.24 -0.05 12 6 0.06 -0.05 -0.06 0.00 0.00 0.00 0.01 0.07 0.00 13 1 -0.06 0.18 0.09 -0.01 0.01 0.01 0.12 -0.24 -0.05 14 1 -0.11 0.23 0.08 -0.01 0.00 0.00 0.02 -0.20 -0.10 15 6 0.00 0.00 0.00 -0.05 -0.03 0.04 0.07 0.23 -0.01 16 6 0.00 0.00 0.00 0.05 -0.03 -0.04 0.07 -0.23 -0.01 17 1 0.00 0.00 0.00 0.10 0.15 -0.05 -0.41 -0.16 0.17 18 1 0.00 0.00 0.00 -0.10 0.15 0.05 -0.41 0.16 0.17 19 8 0.00 0.00 0.00 -0.04 0.02 0.02 -0.02 0.03 0.01 20 8 0.00 0.00 0.00 0.04 0.02 -0.02 -0.02 -0.03 0.01 21 6 0.00 0.00 0.00 0.00 -0.12 0.00 0.02 0.00 -0.03 22 1 0.00 -0.04 0.00 0.00 0.65 0.00 -0.01 0.00 -0.03 23 1 0.00 -0.03 0.00 0.00 0.69 0.00 -0.05 0.00 0.07 46 47 48 A A A Frequencies -- 1483.5659 1518.1591 1539.0037 Red. masses -- 1.8469 1.0984 1.2156 Frc consts -- 2.3950 1.4916 1.6964 IR Inten -- 9.6908 0.8050 9.8813 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.12 -0.04 -0.01 0.01 0.02 0.00 0.04 0.02 2 1 0.07 -0.25 -0.26 0.00 -0.06 -0.02 0.00 -0.03 -0.02 3 6 0.02 -0.12 -0.04 0.01 0.01 -0.02 0.00 -0.04 0.02 4 1 0.07 0.25 -0.26 0.00 -0.06 0.02 0.00 0.03 -0.02 5 6 -0.06 0.00 0.13 0.00 -0.01 0.01 0.01 0.01 -0.02 6 1 0.22 0.01 -0.48 0.01 -0.01 -0.02 -0.02 0.01 0.01 7 6 -0.06 0.00 0.13 0.00 -0.01 -0.01 0.01 -0.01 -0.02 8 1 0.22 -0.01 -0.48 -0.01 -0.01 0.02 -0.02 -0.01 0.01 9 6 0.01 -0.03 -0.01 -0.03 0.04 0.03 -0.04 0.04 0.04 10 1 0.11 0.10 -0.09 0.45 -0.21 0.01 0.44 -0.23 0.02 11 1 0.06 0.07 -0.08 0.01 -0.24 -0.43 0.00 -0.25 -0.42 12 6 0.01 0.03 -0.01 0.03 0.04 -0.03 -0.04 -0.04 0.04 13 1 0.06 -0.07 -0.08 -0.01 -0.24 0.43 0.00 0.25 -0.42 14 1 0.11 -0.10 -0.09 -0.45 -0.21 -0.01 0.44 0.23 0.02 15 6 -0.01 -0.04 0.00 0.00 0.00 0.00 0.01 0.05 0.00 16 6 -0.01 0.04 0.00 0.00 0.00 0.00 0.01 -0.05 0.00 17 1 0.04 0.02 -0.04 -0.02 -0.01 0.00 -0.07 -0.03 0.05 18 1 0.04 -0.02 -0.04 0.02 -0.01 0.00 -0.07 0.03 0.05 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 22 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 -0.01 23 1 0.01 0.00 -0.01 0.00 -0.01 0.00 -0.02 0.00 0.03 49 50 51 A A A Frequencies -- 1568.9683 1573.4464 1613.1531 Red. masses -- 2.6869 1.2361 3.8026 Frc consts -- 3.8971 1.8030 5.8302 IR Inten -- 18.6460 1.1761 1.7837 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.19 0.09 0.00 -0.05 -0.02 -0.07 0.12 0.22 2 1 0.01 -0.17 -0.13 0.00 0.04 0.03 0.00 -0.44 -0.09 3 6 -0.02 -0.19 0.09 0.00 0.05 -0.02 0.07 0.12 -0.21 4 1 0.01 0.17 -0.13 0.00 -0.04 0.03 0.00 -0.44 0.09 5 6 0.03 0.08 -0.09 -0.01 -0.02 0.02 -0.08 -0.09 0.21 6 1 -0.03 0.08 0.00 0.01 -0.02 0.00 0.15 -0.10 -0.24 7 6 0.03 -0.08 -0.09 -0.01 0.02 0.02 0.08 -0.09 -0.21 8 1 -0.03 -0.08 0.00 0.01 0.02 0.00 -0.15 -0.10 0.24 9 6 0.02 0.02 -0.01 0.00 -0.01 0.00 -0.02 0.01 0.03 10 1 -0.31 0.01 0.06 0.07 0.00 -0.02 -0.21 0.00 0.07 11 1 -0.06 0.04 0.26 0.01 0.00 -0.06 -0.03 0.05 0.13 12 6 0.02 -0.02 -0.01 0.00 0.01 0.00 0.02 0.01 -0.03 13 1 -0.06 -0.04 0.26 0.01 0.00 -0.06 0.03 0.05 -0.13 14 1 -0.31 -0.01 0.06 0.07 0.00 -0.02 0.21 0.00 -0.07 15 6 0.00 0.13 -0.01 -0.01 -0.05 0.01 -0.01 0.00 0.00 16 6 0.00 -0.13 -0.01 -0.01 0.05 0.01 0.01 0.00 0.00 17 1 -0.08 -0.05 0.13 0.04 0.02 -0.04 0.02 -0.01 0.02 18 1 -0.08 0.05 0.13 0.04 -0.02 -0.04 -0.02 -0.01 -0.02 19 8 0.00 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 20 8 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 21 6 0.06 0.00 -0.03 0.08 0.00 -0.03 0.00 0.00 0.00 22 1 -0.38 0.00 -0.12 -0.66 0.00 -0.19 0.00 0.00 0.00 23 1 -0.23 0.00 0.36 -0.38 0.00 0.57 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2966.6905 3016.5016 3032.3292 Red. masses -- 1.0723 1.0614 1.0605 Frc consts -- 5.5607 5.6902 5.7451 IR Inten -- 203.6951 36.2146 76.4976 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 -0.02 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 0.01 0.09 0.13 0.36 -0.10 -0.16 -0.42 11 1 -0.01 0.00 0.00 -0.53 0.18 -0.15 0.49 -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 0.53 0.18 0.15 0.49 0.16 0.14 14 1 0.00 0.00 0.01 -0.09 0.13 -0.36 -0.10 0.15 -0.41 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 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.07 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.02 0.00 0.16 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.79 0.00 -0.58 0.00 0.00 0.00 -0.01 0.00 -0.01 55 56 57 A A A Frequencies -- 3033.4196 3058.2854 3111.5391 Red. masses -- 1.1032 1.1034 1.0958 Frc consts -- 5.9810 6.0807 6.2506 IR Inten -- 3.7251 54.7725 40.9605 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 9 6 -0.04 -0.01 -0.05 -0.04 0.00 -0.05 0.00 0.00 0.00 10 1 0.11 0.20 0.53 0.10 0.19 0.49 0.00 0.00 0.00 11 1 0.36 -0.13 0.09 0.42 -0.15 0.10 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 -0.35 -0.13 -0.08 0.42 0.15 0.10 0.00 0.00 0.00 14 1 -0.11 0.21 -0.54 0.10 -0.19 0.49 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 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.09 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.22 0.00 -0.96 23 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 -0.07 58 59 60 A A A Frequencies -- 3160.3557 3163.3327 3182.8106 Red. masses -- 1.0857 1.0878 1.0910 Frc consts -- 6.3891 6.4135 6.5119 IR Inten -- 18.0087 2.4054 29.6796 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 1 -0.13 -0.16 0.24 0.08 0.10 -0.16 -0.26 -0.31 0.49 3 6 -0.01 0.01 0.02 -0.01 0.01 0.01 -0.02 0.02 0.04 4 1 0.13 -0.16 -0.24 0.08 -0.11 -0.16 0.26 -0.31 -0.49 5 6 0.01 -0.05 0.00 0.01 -0.06 0.00 0.00 0.03 0.00 6 1 -0.08 0.62 -0.03 -0.09 0.67 -0.03 0.04 -0.31 0.02 7 6 -0.01 -0.05 0.00 0.01 0.06 0.00 0.00 0.03 0.00 8 1 0.09 0.62 0.03 -0.09 -0.66 -0.03 -0.04 -0.31 -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 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3198.6427 3240.2240 3259.6067 Red. masses -- 1.0968 1.0893 1.1027 Frc consts -- 6.6114 6.7380 6.9027 IR Inten -- 25.2831 0.3590 8.2304 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 1 -0.27 -0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.02 -0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.27 0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.03 0.20 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 7 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.03 -0.20 -0.01 0.00 0.01 0.00 0.00 0.01 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 0.02 -0.04 -0.04 0.02 -0.04 -0.04 16 6 0.00 0.00 0.00 -0.02 -0.04 0.04 0.02 0.04 -0.04 17 1 0.00 0.00 0.00 -0.21 0.43 0.51 -0.20 0.44 0.51 18 1 0.00 0.00 0.00 0.21 0.43 -0.52 -0.20 -0.44 0.51 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 923.872721806.447221945.96321 X 0.99964 0.00000 -0.02683 Y 0.00000 1.00000 0.00000 Z 0.02683 0.00000 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09375 0.04795 0.04451 Rotational constants (GHZ): 1.95345 0.99906 0.92743 1 imaginary frequencies ignored. Zero-point vibrational energy 507887.5 (Joules/Mol) 121.38802 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 94.79 160.09 189.70 233.97 241.31 (Kelvin) 334.59 380.66 562.78 759.01 790.30 838.21 859.49 1008.57 1071.33 1123.96 1176.32 1177.46 1205.12 1222.08 1247.15 1332.11 1383.33 1383.72 1398.68 1450.48 1463.09 1474.67 1513.38 1542.85 1554.14 1599.02 1674.70 1708.77 1714.06 1724.85 1744.67 1775.34 1856.88 1877.61 1904.97 1971.54 2021.69 2100.07 2102.40 2134.52 2184.29 2214.28 2257.39 2263.84 2320.96 4268.40 4340.07 4362.84 4364.41 4400.19 4476.81 4547.04 4551.32 4579.35 4602.13 4661.95 4689.84 Zero-point correction= 0.193444 (Hartree/Particle) Thermal correction to Energy= 0.202931 Thermal correction to Enthalpy= 0.203876 Thermal correction to Gibbs Free Energy= 0.158439 Sum of electronic and zero-point Energies= -500.297142 Sum of electronic and thermal Energies= -500.287655 Sum of electronic and thermal Enthalpies= -500.286711 Sum of electronic and thermal Free Energies= -500.332147 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.341 36.670 95.629 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.564 Vibrational 125.564 30.709 25.098 Vibration 1 0.597 1.971 4.273 Vibration 2 0.607 1.940 3.247 Vibration 3 0.612 1.922 2.919 Vibration 4 0.623 1.888 2.519 Vibration 5 0.624 1.882 2.461 Vibration 6 0.653 1.791 1.859 Vibration 7 0.671 1.738 1.631 Vibration 8 0.759 1.489 0.996 Vibration 9 0.882 1.189 0.593 Vibration 10 0.905 1.141 0.546 Vibration 11 0.939 1.069 0.481 Vibration 12 0.955 1.037 0.454 Q Log10(Q) Ln(Q) Total Bot 0.132816D-72 -72.876750 -167.804917 Total V=0 0.126235D+17 16.101179 37.074336 Vib (Bot) 0.279279D-86 -86.553961 -199.297861 Vib (Bot) 1 0.313223D+01 0.495854 1.141746 Vib (Bot) 2 0.184022D+01 0.264870 0.609885 Vib (Bot) 3 0.154549D+01 0.189066 0.435339 Vib (Bot) 4 0.124219D+01 0.094187 0.216873 Vib (Bot) 5 0.120245D+01 0.080066 0.184359 Vib (Bot) 6 0.845990D+00 -0.072635 -0.167247 Vib (Bot) 7 0.732482D+00 -0.135203 -0.311317 Vib (Bot) 8 0.458599D+00 -0.338567 -0.779580 Vib (Bot) 9 0.303858D+00 -0.517330 -1.191196 Vib (Bot) 10 0.285899D+00 -0.543787 -1.252115 Vib (Bot) 11 0.260886D+00 -0.583549 -1.343671 Vib (Bot) 12 0.250632D+00 -0.600963 -1.383768 Vib (V=0) 0.265441D+03 2.423968 5.581392 Vib (V=0) 1 0.367189D+01 0.564890 1.300706 Vib (V=0) 2 0.240694D+01 0.381465 0.878355 Vib (V=0) 3 0.212436D+01 0.327227 0.753469 Vib (V=0) 4 0.183904D+01 0.264591 0.609244 Vib (V=0) 5 0.180226D+01 0.255817 0.589041 Vib (V=0) 6 0.148270D+01 0.171053 0.393865 Vib (V=0) 7 0.138686D+01 0.142034 0.327046 Vib (V=0) 8 0.117846D+01 0.071316 0.164211 Vib (V=0) 9 0.108509D+01 0.035465 0.081662 Vib (V=0) 10 0.107597D+01 0.031799 0.073220 Vib (V=0) 11 0.106397D+01 0.026929 0.062007 Vib (V=0) 12 0.105930D+01 0.025019 0.057608 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.645108D+06 5.809632 13.377173 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002489 0.000000030 0.000000387 2 1 0.000000964 0.000000368 -0.000000341 3 6 -0.000000695 0.000000389 -0.000001556 4 1 0.000001045 0.000000192 -0.000000069 5 6 0.000002978 0.000000025 0.000002944 6 1 -0.000000367 0.000000017 -0.000001472 7 6 -0.000000853 -0.000000031 -0.000001289 8 1 0.000001095 -0.000000019 0.000001058 9 6 0.000000056 -0.000000798 -0.000001102 10 1 -0.000000639 0.000000044 -0.000001105 11 1 -0.000000445 -0.000000122 -0.000001535 12 6 -0.000001311 -0.000001056 -0.000001408 13 1 -0.000000045 0.000000154 -0.000001781 14 1 -0.000001086 0.000000030 -0.000000818 15 6 -0.000006346 0.000005591 0.000006166 16 6 0.000001418 0.000001043 -0.000003841 17 1 -0.000003144 0.000001787 -0.000001288 18 1 0.000001325 0.000002180 0.000002528 19 8 -0.000015348 -0.000021623 -0.000002392 20 8 0.000015280 -0.000024973 -0.000000304 21 6 0.000002690 0.000034717 0.000002917 22 1 0.000001773 -0.000003366 0.000001858 23 1 -0.000000834 0.000005420 0.000002442 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034717 RMS 0.000006647 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000021490 RMS 0.000002766 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03048 0.00063 0.00209 0.00348 0.00460 Eigenvalues --- 0.01312 0.01323 0.01420 0.01621 0.01926 Eigenvalues --- 0.02134 0.02343 0.02537 0.02912 0.02988 Eigenvalues --- 0.03514 0.04053 0.04216 0.04450 0.04632 Eigenvalues --- 0.04969 0.05213 0.05369 0.05407 0.07163 Eigenvalues --- 0.07386 0.08133 0.08404 0.08443 0.09061 Eigenvalues --- 0.09927 0.10479 0.10637 0.11630 0.11816 Eigenvalues --- 0.11895 0.13271 0.14273 0.18201 0.19477 Eigenvalues --- 0.24539 0.25586 0.26775 0.27962 0.28372 Eigenvalues --- 0.31353 0.31973 0.32373 0.32974 0.33210 Eigenvalues --- 0.33249 0.33664 0.34740 0.35392 0.35397 Eigenvalues --- 0.35803 0.35975 0.37097 0.37099 0.40582 Eigenvalues --- 0.42544 0.43450 0.44316 Eigenvectors required to have negative eigenvalues: R8 R11 D67 D69 D76 1 0.56948 0.56940 0.17308 -0.17307 0.15256 D73 D12 D9 D17 D37 1 -0.15255 0.12041 -0.12040 -0.11464 0.11463 Angle between quadratic step and forces= 79.04 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00015855 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R2 2.66723 0.00000 0.00000 -0.00001 -0.00001 2.66722 R3 2.61305 0.00000 0.00000 0.00001 0.00001 2.61306 R4 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R5 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R6 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R7 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R8 4.34823 0.00000 0.00000 0.00010 0.00010 4.34833 R9 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R10 2.86223 0.00000 0.00000 0.00000 0.00000 2.86224 R11 4.34846 0.00000 0.00000 -0.00014 -0.00014 4.34832 R12 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R13 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R14 2.94355 0.00000 0.00000 0.00000 0.00000 2.94355 R15 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R16 2.07552 0.00000 0.00000 0.00000 0.00000 2.07553 R17 2.61425 0.00000 0.00000 0.00000 0.00000 2.61425 R18 2.04355 0.00000 0.00000 0.00000 0.00000 2.04356 R19 2.63214 0.00000 0.00000 -0.00002 -0.00002 2.63212 R20 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R21 2.63214 0.00000 0.00000 -0.00002 -0.00002 2.63212 R22 2.68448 -0.00002 0.00000 -0.00008 -0.00008 2.68440 R23 2.68429 0.00002 0.00000 0.00010 0.00010 2.68440 R24 2.06654 0.00000 0.00000 0.00001 0.00001 2.06655 R25 2.08726 0.00000 0.00000 0.00000 0.00000 2.08725 A1 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A2 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A3 2.06894 0.00000 0.00000 -0.00001 -0.00001 2.06893 A4 2.09024 0.00000 0.00000 0.00001 0.00001 2.09024 A5 2.06893 0.00000 0.00000 0.00000 0.00000 2.06893 A6 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A7 2.07694 0.00000 0.00000 0.00001 0.00001 2.07695 A8 2.10605 0.00000 0.00000 0.00002 0.00002 2.10607 A9 1.69852 0.00000 0.00000 -0.00003 -0.00003 1.69849 A10 2.02369 0.00000 0.00000 -0.00001 -0.00001 2.02368 A11 1.73626 0.00000 0.00000 0.00000 0.00000 1.73626 A12 1.64398 0.00000 0.00000 -0.00004 -0.00004 1.64394 A13 2.07697 0.00000 0.00000 -0.00002 -0.00002 2.07695 A14 2.10610 0.00000 0.00000 -0.00003 -0.00003 2.10607 A15 1.69844 0.00000 0.00000 0.00005 0.00005 1.69849 A16 2.02368 0.00000 0.00000 0.00000 0.00000 2.02368 A17 1.73626 0.00000 0.00000 0.00001 0.00001 1.73626 A18 1.64389 0.00000 0.00000 0.00005 0.00005 1.64394 A19 1.92273 0.00000 0.00000 0.00001 0.00001 1.92274 A20 1.88598 0.00000 0.00000 -0.00001 -0.00001 1.88597 A21 1.96918 0.00000 0.00000 -0.00001 -0.00001 1.96918 A22 1.83824 0.00000 0.00000 0.00001 0.00001 1.83825 A23 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A24 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A25 1.96917 0.00000 0.00000 0.00000 0.00000 1.96917 A26 1.88596 0.00000 0.00000 0.00001 0.00001 1.88597 A27 1.92275 0.00000 0.00000 -0.00001 -0.00001 1.92274 A28 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A29 1.93666 0.00000 0.00000 0.00000 0.00000 1.93667 A30 1.83826 0.00000 0.00000 -0.00001 -0.00001 1.83825 A31 1.86835 0.00000 0.00000 0.00003 0.00003 1.86838 A32 1.54595 0.00000 0.00000 0.00010 0.00010 1.54605 A33 1.78486 0.00000 0.00000 -0.00003 -0.00003 1.78483 A34 2.22096 0.00000 0.00000 -0.00007 -0.00007 2.22089 A35 1.90152 0.00000 0.00000 0.00004 0.00004 1.90156 A36 2.03267 0.00000 0.00000 -0.00003 -0.00003 2.03264 A37 1.86841 0.00000 0.00000 -0.00003 -0.00003 1.86838 A38 1.54612 0.00000 0.00000 -0.00007 -0.00007 1.54605 A39 1.78476 0.00000 0.00000 0.00007 0.00007 1.78483 A40 2.22084 0.00000 0.00000 0.00005 0.00005 2.22089 A41 1.90156 0.00000 0.00000 -0.00001 -0.00001 1.90156 A42 2.03266 0.00000 0.00000 -0.00002 -0.00002 2.03264 A43 1.84712 0.00001 0.00000 0.00009 0.00009 1.84721 A44 1.84720 -0.00001 0.00000 0.00002 0.00002 1.84721 A45 1.87258 0.00000 0.00000 0.00003 0.00003 1.87260 A46 1.91216 0.00000 0.00000 0.00004 0.00004 1.91220 A47 1.91796 -0.00001 0.00000 -0.00001 -0.00001 1.91795 A48 1.91225 0.00000 0.00000 -0.00005 -0.00005 1.91220 A49 1.91794 0.00000 0.00000 0.00001 0.00001 1.91795 A50 1.93007 0.00000 0.00000 -0.00002 -0.00002 1.93005 D1 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D2 -2.89300 0.00000 0.00000 0.00002 0.00002 -2.89298 D3 2.89297 0.00000 0.00000 0.00001 0.00001 2.89298 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.09515 0.00000 0.00000 -0.00005 -0.00005 -0.09520 D6 -2.81024 0.00000 0.00000 0.00005 0.00005 -2.81018 D7 1.73972 0.00000 0.00000 -0.00002 -0.00002 1.73970 D8 -2.98721 0.00000 0.00000 -0.00003 -0.00003 -2.98724 D9 0.58089 0.00000 0.00000 0.00007 0.00007 0.58096 D10 -1.15234 0.00000 0.00000 0.00000 0.00000 -1.15235 D11 2.98727 0.00000 0.00000 -0.00003 -0.00003 2.98724 D12 -0.58100 0.00000 0.00000 0.00004 0.00004 -0.58096 D13 1.15236 0.00000 0.00000 -0.00002 -0.00002 1.15234 D14 0.09524 0.00000 0.00000 -0.00004 -0.00004 0.09520 D15 2.81015 0.00000 0.00000 0.00003 0.00003 2.81018 D16 -1.73967 0.00000 0.00000 -0.00003 -0.00003 -1.73970 D17 0.55063 0.00000 0.00000 -0.00016 -0.00016 0.55048 D18 -1.55792 0.00000 0.00000 -0.00017 -0.00017 -1.55809 D19 2.72558 0.00000 0.00000 -0.00016 -0.00016 2.72542 D20 -3.00526 0.00000 0.00000 -0.00008 -0.00008 -3.00534 D21 1.16937 0.00000 0.00000 -0.00009 -0.00009 1.16928 D22 -0.83031 0.00000 0.00000 -0.00008 -0.00008 -0.83039 D23 -1.21332 0.00000 0.00000 -0.00010 -0.00010 -1.21342 D24 2.96131 0.00000 0.00000 -0.00011 -0.00011 2.96120 D25 0.96163 0.00000 0.00000 -0.00010 -0.00010 0.96153 D26 -0.99642 0.00000 0.00000 -0.00009 -0.00009 -0.99651 D27 3.03998 0.00000 0.00000 -0.00011 -0.00011 3.03987 D28 1.00153 0.00000 0.00000 -0.00008 -0.00008 1.00145 D29 -3.11056 0.00000 0.00000 -0.00010 -0.00010 -3.11066 D30 0.92583 0.00000 0.00000 -0.00011 -0.00011 0.92572 D31 -1.11262 0.00000 0.00000 -0.00008 -0.00008 -1.11270 D32 1.12714 0.00000 0.00000 -0.00008 -0.00008 1.12706 D33 -1.11965 0.00000 0.00000 -0.00010 -0.00010 -1.11975 D34 3.12508 0.00000 0.00000 -0.00007 -0.00007 3.12502 D35 -2.72524 0.00000 0.00000 -0.00018 -0.00018 -2.72543 D36 1.55828 0.00000 0.00000 -0.00019 -0.00019 1.55809 D37 -0.55029 0.00000 0.00000 -0.00018 -0.00018 -0.55048 D38 0.83046 0.00000 0.00000 -0.00007 -0.00007 0.83039 D39 -1.16920 0.00000 0.00000 -0.00008 -0.00008 -1.16928 D40 3.00541 0.00000 0.00000 -0.00007 -0.00007 3.00534 D41 -0.96142 0.00000 0.00000 -0.00010 -0.00010 -0.96153 D42 -2.96108 0.00000 0.00000 -0.00011 -0.00011 -2.96120 D43 1.21353 0.00000 0.00000 -0.00011 -0.00011 1.21342 D44 0.99661 0.00000 0.00000 -0.00010 -0.00010 0.99651 D45 -3.03974 0.00000 0.00000 -0.00013 -0.00013 -3.03987 D46 -1.00131 0.00000 0.00000 -0.00014 -0.00014 -1.00145 D47 3.11075 0.00000 0.00000 -0.00010 -0.00010 3.11066 D48 -0.92559 0.00000 0.00000 -0.00013 -0.00013 -0.92572 D49 1.11284 0.00000 0.00000 -0.00014 -0.00014 1.11270 D50 -1.12698 0.00000 0.00000 -0.00008 -0.00008 -1.12706 D51 1.11986 0.00000 0.00000 -0.00011 -0.00011 1.11975 D52 -3.12489 0.00000 0.00000 -0.00012 -0.00012 -3.12502 D53 -0.00021 0.00000 0.00000 0.00021 0.00021 0.00000 D54 2.09709 0.00000 0.00000 0.00023 0.00023 2.09732 D55 -2.16753 0.00000 0.00000 0.00022 0.00022 -2.16732 D56 2.16710 0.00000 0.00000 0.00022 0.00022 2.16732 D57 -2.01878 0.00000 0.00000 0.00023 0.00023 -2.01855 D58 -0.00022 0.00000 0.00000 0.00022 0.00022 0.00000 D59 -2.09754 0.00000 0.00000 0.00023 0.00023 -2.09732 D60 -0.00024 0.00000 0.00000 0.00024 0.00024 0.00000 D61 2.01832 0.00000 0.00000 0.00023 0.00023 2.01855 D62 -0.00010 0.00000 0.00000 0.00010 0.00010 0.00000 D63 1.77284 0.00000 0.00000 0.00001 0.00001 1.77285 D64 -1.91798 0.00000 0.00000 0.00004 0.00004 -1.91794 D65 -1.77282 0.00000 0.00000 -0.00003 -0.00003 -1.77285 D66 0.00012 0.00000 0.00000 -0.00012 -0.00012 0.00000 D67 2.59249 0.00000 0.00000 -0.00009 -0.00009 2.59239 D68 1.91784 0.00000 0.00000 0.00010 0.00010 1.91794 D69 -2.59240 0.00000 0.00000 0.00001 0.00001 -2.59240 D70 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D71 2.16094 0.00000 0.00000 -0.00028 -0.00028 2.16065 D72 0.18748 0.00000 0.00000 -0.00032 -0.00032 0.18717 D73 -2.47155 0.00000 0.00000 -0.00019 -0.00019 -2.47174 D74 -2.16090 0.00000 0.00000 0.00024 0.00024 -2.16065 D75 -0.18741 0.00000 0.00000 0.00024 0.00024 -0.18717 D76 2.47145 0.00000 0.00000 0.00029 0.00029 2.47174 D77 0.30188 0.00000 0.00000 -0.00044 -0.00044 0.30144 D78 2.37649 0.00000 0.00000 -0.00046 -0.00046 2.37604 D79 -1.78279 0.00000 0.00000 -0.00046 -0.00046 -1.78325 D80 -0.30191 0.00000 0.00000 0.00047 0.00047 -0.30144 D81 -2.37646 0.00000 0.00000 0.00043 0.00043 -2.37604 D82 1.78277 0.00000 0.00000 0.00048 0.00048 1.78325 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000911 0.001800 YES RMS Displacement 0.000159 0.001200 YES Predicted change in Energy=-5.490436D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0871 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4114 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3828 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0871 -DE/DX = 0.0 ! ! R5 R(3,5) 1.3828 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0889 -DE/DX = 0.0 ! ! R7 R(5,12) 1.5146 -DE/DX = 0.0 ! ! R8 R(5,16) 2.301 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0889 -DE/DX = 0.0 ! ! R10 R(7,9) 1.5146 -DE/DX = 0.0 ! ! R11 R(7,15) 2.3011 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0983 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0987 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5577 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0987 -DE/DX = 0.0 ! ! R16 R(12,14) 1.0983 -DE/DX = 0.0 ! ! R17 R(15,16) 1.3834 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0814 -DE/DX = 0.0 ! ! R19 R(15,20) 1.3929 -DE/DX = 0.0 ! ! R20 R(16,18) 1.0814 -DE/DX = 0.0 ! ! R21 R(16,19) 1.3929 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4206 -DE/DX = 0.0 ! ! R23 R(20,21) 1.4205 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0936 -DE/DX = 0.0 ! ! R25 R(21,23) 1.1045 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.7621 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.1307 -DE/DX = 0.0 ! ! A3 A(3,1,7) 118.5416 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.7617 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.5411 -DE/DX = 0.0 ! ! A6 A(4,3,5) 120.1312 -DE/DX = 0.0 ! ! A7 A(3,5,6) 119.0 -DE/DX = 0.0 ! ! A8 A(3,5,12) 120.6675 -DE/DX = 0.0 ! ! A9 A(3,5,16) 97.318 -DE/DX = 0.0 ! ! A10 A(6,5,12) 115.949 -DE/DX = 0.0 ! ! A11 A(6,5,16) 99.4803 -DE/DX = 0.0 ! ! A12 A(12,5,16) 94.1928 -DE/DX = 0.0 ! ! A13 A(1,7,8) 119.0014 -DE/DX = 0.0 ! ! A14 A(1,7,9) 120.6706 -DE/DX = 0.0 ! ! A15 A(1,7,15) 97.3137 -DE/DX = 0.0 ! ! A16 A(8,7,9) 115.9484 -DE/DX = 0.0 ! ! A17 A(8,7,15) 99.4801 -DE/DX = 0.0 ! ! A18 A(9,7,15) 94.1879 -DE/DX = 0.0 ! ! A19 A(7,9,10) 110.1642 -DE/DX = 0.0 ! ! A20 A(7,9,11) 108.0585 -DE/DX = 0.0 ! ! A21 A(7,9,12) 112.8259 -DE/DX = 0.0 ! ! A22 A(10,9,11) 105.3233 -DE/DX = 0.0 ! ! A23 A(10,9,12) 110.963 -DE/DX = 0.0 ! ! A24 A(11,9,12) 109.184 -DE/DX = 0.0 ! ! A25 A(5,12,9) 112.8252 -DE/DX = 0.0 ! ! A26 A(5,12,13) 108.0576 -DE/DX = 0.0 ! ! A27 A(5,12,14) 110.1654 -DE/DX = 0.0 ! ! A28 A(9,12,13) 109.1841 -DE/DX = 0.0 ! ! A29 A(9,12,14) 110.9626 -DE/DX = 0.0 ! ! A30 A(13,12,14) 105.3243 -DE/DX = 0.0 ! ! A31 A(7,15,16) 107.0488 -DE/DX = 0.0 ! ! A32 A(7,15,17) 88.5762 -DE/DX = 0.0 ! ! A33 A(7,15,20) 102.2651 -DE/DX = 0.0 ! ! A34 A(16,15,17) 127.2514 -DE/DX = 0.0 ! ! A35 A(16,15,20) 108.949 -DE/DX = 0.0 ! ! A36 A(17,15,20) 116.4635 -DE/DX = 0.0 ! ! A37 A(5,16,15) 107.052 -DE/DX = 0.0 ! ! A38 A(5,16,18) 88.5862 -DE/DX = 0.0 ! ! A39 A(5,16,19) 102.2593 -DE/DX = 0.0 ! ! A40 A(15,16,18) 127.2447 -DE/DX = 0.0 ! ! A41 A(15,16,19) 108.9515 -DE/DX = 0.0 ! ! A42 A(18,16,19) 116.4629 -DE/DX = 0.0 ! ! A43 A(16,19,21) 105.8323 -DE/DX = 0.0 ! ! A44 A(15,20,21) 105.8365 -DE/DX = 0.0 ! ! A45 A(19,21,20) 107.2907 -DE/DX = 0.0 ! ! A46 A(19,21,22) 109.5585 -DE/DX = 0.0 ! ! A47 A(19,21,23) 109.8911 -DE/DX = 0.0 ! ! A48 A(20,21,22) 109.5641 -DE/DX = 0.0 ! ! A49 A(20,21,23) 109.8897 -DE/DX = 0.0 ! ! A50 A(22,21,23) 110.5846 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.0017 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -165.7567 -DE/DX = 0.0 ! ! D3 D(7,1,3,4) 165.7552 -DE/DX = 0.0 ! ! D4 D(7,1,3,5) 0.0001 -DE/DX = 0.0 ! ! D5 D(2,1,7,8) -5.4515 -DE/DX = 0.0 ! ! D6 D(2,1,7,9) -161.0147 -DE/DX = 0.0 ! ! D7 D(2,1,7,15) 99.6786 -DE/DX = 0.0 ! ! D8 D(3,1,7,8) -171.1543 -DE/DX = 0.0 ! ! D9 D(3,1,7,9) 33.2824 -DE/DX = 0.0 ! ! D10 D(3,1,7,15) -66.0243 -DE/DX = 0.0 ! ! D11 D(1,3,5,6) 171.1579 -DE/DX = 0.0 ! ! D12 D(1,3,5,12) -33.2891 -DE/DX = 0.0 ! ! D13 D(1,3,5,16) 66.0253 -DE/DX = 0.0 ! ! D14 D(4,3,5,6) 5.4569 -DE/DX = 0.0 ! ! D15 D(4,3,5,12) 161.01 -DE/DX = 0.0 ! ! D16 D(4,3,5,16) -99.6756 -DE/DX = 0.0 ! ! D17 D(3,5,12,9) 31.5489 -DE/DX = 0.0 ! ! D18 D(3,5,12,13) -89.2624 -DE/DX = 0.0 ! ! D19 D(3,5,12,14) 156.1642 -DE/DX = 0.0 ! ! D20 D(6,5,12,9) -172.1885 -DE/DX = 0.0 ! ! D21 D(6,5,12,13) 67.0002 -DE/DX = 0.0 ! ! D22 D(6,5,12,14) -47.5731 -DE/DX = 0.0 ! ! D23 D(16,5,12,9) -69.5181 -DE/DX = 0.0 ! ! D24 D(16,5,12,13) 169.6706 -DE/DX = 0.0 ! ! D25 D(16,5,12,14) 55.0973 -DE/DX = 0.0 ! ! D26 D(3,5,16,15) -57.0905 -DE/DX = 0.0 ! ! D27 D(3,5,16,18) 174.1779 -DE/DX = 0.0 ! ! D28 D(3,5,16,19) 57.3833 -DE/DX = 0.0 ! ! D29 D(6,5,16,15) -178.222 -DE/DX = 0.0 ! ! D30 D(6,5,16,18) 53.0464 -DE/DX = 0.0 ! ! D31 D(6,5,16,19) -63.7481 -DE/DX = 0.0 ! ! D32 D(12,5,16,15) 64.5804 -DE/DX = 0.0 ! ! D33 D(12,5,16,18) -64.1513 -DE/DX = 0.0 ! ! D34 D(12,5,16,19) 179.0542 -DE/DX = 0.0 ! ! D35 D(1,7,9,10) -156.145 -DE/DX = 0.0 ! ! D36 D(1,7,9,11) 89.2829 -DE/DX = 0.0 ! ! D37 D(1,7,9,12) -31.5295 -DE/DX = 0.0 ! ! D38 D(8,7,9,10) 47.582 -DE/DX = 0.0 ! ! D39 D(8,7,9,11) -66.9901 -DE/DX = 0.0 ! ! D40 D(8,7,9,12) 172.1976 -DE/DX = 0.0 ! ! D41 D(15,7,9,10) -55.0855 -DE/DX = 0.0 ! ! D42 D(15,7,9,11) -169.6577 -DE/DX = 0.0 ! ! D43 D(15,7,9,12) 69.53 -DE/DX = 0.0 ! ! D44 D(1,7,15,16) 57.1013 -DE/DX = 0.0 ! ! D45 D(1,7,15,17) -174.1643 -DE/DX = 0.0 ! ! D46 D(1,7,15,20) -57.3709 -DE/DX = 0.0 ! ! D47 D(8,7,15,16) 178.2331 -DE/DX = 0.0 ! ! D48 D(8,7,15,17) -53.0326 -DE/DX = 0.0 ! ! D49 D(8,7,15,20) 63.7608 -DE/DX = 0.0 ! ! D50 D(9,7,15,16) -64.571 -DE/DX = 0.0 ! ! D51 D(9,7,15,17) 64.1634 -DE/DX = 0.0 ! ! D52 D(9,7,15,20) -179.0432 -DE/DX = 0.0 ! ! D53 D(7,9,12,5) -0.0121 -DE/DX = 0.0 ! ! D54 D(7,9,12,13) 120.1545 -DE/DX = 0.0 ! ! D55 D(7,9,12,14) -124.1906 -DE/DX = 0.0 ! ! D56 D(10,9,12,5) 124.1658 -DE/DX = 0.0 ! ! D57 D(10,9,12,13) -115.6676 -DE/DX = 0.0 ! ! D58 D(10,9,12,14) -0.0127 -DE/DX = 0.0 ! ! D59 D(11,9,12,5) -120.1803 -DE/DX = 0.0 ! ! D60 D(11,9,12,13) -0.0137 -DE/DX = 0.0 ! ! D61 D(11,9,12,14) 115.6412 -DE/DX = 0.0 ! ! D62 D(7,15,16,5) -0.006 -DE/DX = 0.0 ! ! D63 D(7,15,16,18) 101.5763 -DE/DX = 0.0 ! ! D64 D(7,15,16,19) -109.8921 -DE/DX = 0.0 ! ! D65 D(17,15,16,5) -101.5753 -DE/DX = 0.0 ! ! D66 D(17,15,16,18) 0.007 -DE/DX = 0.0 ! ! D67 D(17,15,16,19) 148.5385 -DE/DX = 0.0 ! ! D68 D(20,15,16,5) 109.8841 -DE/DX = 0.0 ! ! D69 D(20,15,16,18) -148.5336 -DE/DX = 0.0 ! ! D70 D(20,15,16,19) -0.002 -DE/DX = 0.0 ! ! D71 D(7,15,20,21) 123.8125 -DE/DX = 0.0 ! ! D72 D(16,15,20,21) 10.7419 -DE/DX = 0.0 ! ! D73 D(17,15,20,21) -141.6096 -DE/DX = 0.0 ! ! D74 D(5,16,19,21) -123.8102 -DE/DX = 0.0 ! ! D75 D(15,16,19,21) -10.7378 -DE/DX = 0.0 ! ! D76 D(18,16,19,21) 141.6036 -DE/DX = 0.0 ! ! D77 D(16,19,21,20) 17.2963 -DE/DX = 0.0 ! ! D78 D(16,19,21,22) 136.1631 -DE/DX = 0.0 ! ! D79 D(16,19,21,23) -102.1461 -DE/DX = 0.0 ! ! D80 D(15,20,21,19) -17.298 -DE/DX = 0.0 ! ! D81 D(15,20,21,22) -136.1613 -DE/DX = 0.0 ! ! 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SOMEONE WHOSE CURIOSITY SURVIVES EDUCATION'S ASSAULTS ON IT. - SIR HERMANN BONDI Job cpu time: 0 days 0 hours 9 minutes 29.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 15 15:33:09 2017.