Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5040. 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 17-Dec-2017 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercis e_2\IRC calcs\endo\E2_endo_IRCTSE_vhp115.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultr afine pop=full gfprint ---------------------------------------------------------------------- 1/11=1,14=-1,18=20,19=15,26=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=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=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; 1/11=1,14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.02887 1.35675 0.2868 C -1.0281 -1.35664 0.28702 C 0.58465 0.69951 -0.96008 H 0.25669 1.41419 -1.69046 C 0.58461 -0.69986 -0.9597 H 0.25738 -1.41471 -1.6903 H -0.87366 -2.43005 0.18518 H -0.87468 2.43014 0.18454 C -2.11878 -0.77159 -0.57816 H -2.05631 -1.15755 -1.61242 H -3.09224 -1.13725 -0.1862 C -2.11895 0.77097 -0.57861 H -2.0559 1.15633 -1.61307 H -3.09272 1.13665 -0.18745 O 1.71148 -1.1642 -0.24774 O 1.71125 1.16433 -0.2482 C 2.36631 0.00022 0.32381 H 3.41175 0.00025 -0.00904 H 2.20034 0.00045 1.40905 C -0.63832 0.70423 1.44835 C -0.63798 -0.7037 1.44853 H -0.17654 1.24985 2.26597 H -0.17601 -1.24892 2.2663 Add virtual bond connecting atoms C3 and C1 Dist= 4.05D+00. Add virtual bond connecting atoms C5 and C2 Dist= 4.05D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.1425 estimate D2E/DX2 ! ! R2 R(1,8) 1.0892 estimate D2E/DX2 ! ! R3 R(1,12) 1.5101 estimate D2E/DX2 ! ! R4 R(1,20) 1.3883 estimate D2E/DX2 ! ! R5 R(2,5) 2.1416 estimate D2E/DX2 ! ! R6 R(2,7) 1.0892 estimate D2E/DX2 ! ! R7 R(2,9) 1.5101 estimate D2E/DX2 ! ! R8 R(2,21) 1.3884 estimate D2E/DX2 ! ! R9 R(3,4) 1.0732 estimate D2E/DX2 ! ! R10 R(3,5) 1.3994 estimate D2E/DX2 ! ! R11 R(3,16) 1.4114 estimate D2E/DX2 ! ! R12 R(5,6) 1.0732 estimate D2E/DX2 ! ! R13 R(5,15) 1.4115 estimate D2E/DX2 ! ! R14 R(9,10) 1.1057 estimate D2E/DX2 ! ! R15 R(9,11) 1.1113 estimate D2E/DX2 ! ! R16 R(9,12) 1.5426 estimate D2E/DX2 ! ! R17 R(12,13) 1.1057 estimate D2E/DX2 ! ! R18 R(12,14) 1.1113 estimate D2E/DX2 ! ! R19 R(15,17) 1.453 estimate D2E/DX2 ! ! R20 R(16,17) 1.4531 estimate D2E/DX2 ! ! R21 R(17,18) 1.0972 estimate D2E/DX2 ! ! R22 R(17,19) 1.0979 estimate D2E/DX2 ! ! R23 R(20,21) 1.4079 estimate D2E/DX2 ! ! R24 R(20,22) 1.086 estimate D2E/DX2 ! ! R25 R(21,23) 1.086 estimate D2E/DX2 ! ! A1 A(3,1,8) 98.1089 estimate D2E/DX2 ! ! A2 A(3,1,12) 95.2282 estimate D2E/DX2 ! ! A3 A(3,1,20) 97.52 estimate D2E/DX2 ! ! A4 A(8,1,12) 115.5094 estimate D2E/DX2 ! ! A5 A(8,1,20) 120.1255 estimate D2E/DX2 ! ! A6 A(12,1,20) 120.0144 estimate D2E/DX2 ! ! A7 A(5,2,7) 98.1068 estimate D2E/DX2 ! ! A8 A(5,2,9) 95.2525 estimate D2E/DX2 ! ! A9 A(5,2,21) 97.5384 estimate D2E/DX2 ! ! A10 A(7,2,9) 115.508 estimate D2E/DX2 ! ! A11 A(7,2,21) 120.1213 estimate D2E/DX2 ! ! A12 A(9,2,21) 120.0032 estimate D2E/DX2 ! ! A13 A(1,3,4) 87.8023 estimate D2E/DX2 ! ! A14 A(1,3,5) 107.8539 estimate D2E/DX2 ! ! A15 A(1,3,16) 101.9221 estimate D2E/DX2 ! ! A16 A(4,3,5) 131.7669 estimate D2E/DX2 ! ! A17 A(4,3,16) 111.5845 estimate D2E/DX2 ! ! A18 A(5,3,16) 109.2209 estimate D2E/DX2 ! ! A19 A(2,5,3) 107.8696 estimate D2E/DX2 ! ! A20 A(2,5,6) 87.8463 estimate D2E/DX2 ! ! A21 A(2,5,15) 101.9273 estimate D2E/DX2 ! ! A22 A(3,5,6) 131.7497 estimate D2E/DX2 ! ! A23 A(3,5,15) 109.2133 estimate D2E/DX2 ! ! A24 A(6,5,15) 111.5721 estimate D2E/DX2 ! ! A25 A(2,9,10) 111.0923 estimate D2E/DX2 ! ! A26 A(2,9,11) 107.6446 estimate D2E/DX2 ! ! A27 A(2,9,12) 112.8095 estimate D2E/DX2 ! ! A28 A(10,9,11) 105.341 estimate D2E/DX2 ! ! A29 A(10,9,12) 110.414 estimate D2E/DX2 ! ! A30 A(11,9,12) 109.2111 estimate D2E/DX2 ! ! A31 A(1,12,9) 112.8097 estimate D2E/DX2 ! ! A32 A(1,12,13) 111.0878 estimate D2E/DX2 ! ! A33 A(1,12,14) 107.6481 estimate D2E/DX2 ! ! A34 A(9,12,13) 110.4129 estimate D2E/DX2 ! ! A35 A(9,12,14) 109.2115 estimate D2E/DX2 ! ! A36 A(13,12,14) 105.3429 estimate D2E/DX2 ! ! A37 A(5,15,17) 107.1315 estimate D2E/DX2 ! ! A38 A(3,16,17) 107.1307 estimate D2E/DX2 ! ! A39 A(15,17,16) 106.4989 estimate D2E/DX2 ! ! A40 A(15,17,18) 108.0661 estimate D2E/DX2 ! ! A41 A(15,17,19) 108.7153 estimate D2E/DX2 ! ! A42 A(16,17,18) 108.0657 estimate D2E/DX2 ! ! A43 A(16,17,19) 108.7118 estimate D2E/DX2 ! ! A44 A(18,17,19) 116.3557 estimate D2E/DX2 ! ! A45 A(1,20,21) 118.0456 estimate D2E/DX2 ! ! A46 A(1,20,22) 120.8879 estimate D2E/DX2 ! ! A47 A(21,20,22) 120.1457 estimate D2E/DX2 ! ! A48 A(2,21,20) 118.0415 estimate D2E/DX2 ! ! A49 A(2,21,23) 120.8888 estimate D2E/DX2 ! ! A50 A(20,21,23) 120.1483 estimate D2E/DX2 ! ! D1 D(8,1,3,4) -47.2534 estimate D2E/DX2 ! ! D2 D(8,1,3,5) 179.2779 estimate D2E/DX2 ! ! D3 D(8,1,3,16) 64.3486 estimate D2E/DX2 ! ! D4 D(12,1,3,4) 69.4815 estimate D2E/DX2 ! ! D5 D(12,1,3,5) -63.9872 estimate D2E/DX2 ! ! D6 D(12,1,3,16) -178.9164 estimate D2E/DX2 ! ! D7 D(20,1,3,4) -169.2704 estimate D2E/DX2 ! ! D8 D(20,1,3,5) 57.2609 estimate D2E/DX2 ! ! D9 D(20,1,3,16) -57.6683 estimate D2E/DX2 ! ! D10 D(3,1,12,9) 68.1255 estimate D2E/DX2 ! ! D11 D(3,1,12,13) -56.4651 estimate D2E/DX2 ! ! D12 D(3,1,12,14) -171.3171 estimate D2E/DX2 ! ! D13 D(8,1,12,9) 169.6981 estimate D2E/DX2 ! ! D14 D(8,1,12,13) 45.1074 estimate D2E/DX2 ! ! D15 D(8,1,12,14) -69.7445 estimate D2E/DX2 ! ! D16 D(20,1,12,9) -33.6824 estimate D2E/DX2 ! ! D17 D(20,1,12,13) -158.273 estimate D2E/DX2 ! ! D18 D(20,1,12,14) 86.875 estimate D2E/DX2 ! ! D19 D(3,1,20,21) -65.0996 estimate D2E/DX2 ! ! D20 D(3,1,20,22) 103.9333 estimate D2E/DX2 ! ! D21 D(8,1,20,21) -169.051 estimate D2E/DX2 ! ! D22 D(8,1,20,22) -0.0181 estimate D2E/DX2 ! ! D23 D(12,1,20,21) 35.4103 estimate D2E/DX2 ! ! D24 D(12,1,20,22) -155.5567 estimate D2E/DX2 ! ! D25 D(7,2,5,3) -179.2742 estimate D2E/DX2 ! ! D26 D(7,2,5,6) 47.2538 estimate D2E/DX2 ! ! D27 D(7,2,5,15) -64.3451 estimate D2E/DX2 ! ! D28 D(9,2,5,3) 63.9877 estimate D2E/DX2 ! ! D29 D(9,2,5,6) -69.4843 estimate D2E/DX2 ! ! D30 D(9,2,5,15) 178.9168 estimate D2E/DX2 ! ! D31 D(21,2,5,3) -57.2575 estimate D2E/DX2 ! ! D32 D(21,2,5,6) 169.2705 estimate D2E/DX2 ! ! D33 D(21,2,5,15) 57.6717 estimate D2E/DX2 ! ! D34 D(5,2,9,10) 56.4869 estimate D2E/DX2 ! ! D35 D(5,2,9,11) 171.337 estimate D2E/DX2 ! ! D36 D(5,2,9,12) -68.1086 estimate D2E/DX2 ! ! D37 D(7,2,9,10) -45.0952 estimate D2E/DX2 ! ! D38 D(7,2,9,11) 69.7549 estimate D2E/DX2 ! ! D39 D(7,2,9,12) -169.6907 estimate D2E/DX2 ! ! D40 D(21,2,9,10) 158.3289 estimate D2E/DX2 ! ! D41 D(21,2,9,11) -86.821 estimate D2E/DX2 ! ! D42 D(21,2,9,12) 33.7334 estimate D2E/DX2 ! ! D43 D(5,2,21,20) 65.111 estimate D2E/DX2 ! ! D44 D(5,2,21,23) -103.9184 estimate D2E/DX2 ! ! D45 D(7,2,21,20) 169.0703 estimate D2E/DX2 ! ! D46 D(7,2,21,23) 0.0409 estimate D2E/DX2 ! ! D47 D(9,2,21,20) -35.4362 estimate D2E/DX2 ! ! D48 D(9,2,21,23) 155.5343 estimate D2E/DX2 ! ! D49 D(1,3,5,2) -0.0029 estimate D2E/DX2 ! ! D50 D(1,3,5,6) 103.5786 estimate D2E/DX2 ! ! D51 D(1,3,5,15) -110.0207 estimate D2E/DX2 ! ! D52 D(4,3,5,2) -103.5147 estimate D2E/DX2 ! ! D53 D(4,3,5,6) 0.0669 estimate D2E/DX2 ! ! D54 D(4,3,5,15) 146.4676 estimate D2E/DX2 ! ! D55 D(16,3,5,2) 110.0047 estimate D2E/DX2 ! ! D56 D(16,3,5,6) -146.4138 estimate D2E/DX2 ! ! D57 D(16,3,5,15) -0.0131 estimate D2E/DX2 ! ! D58 D(1,3,16,17) 108.4119 estimate D2E/DX2 ! ! D59 D(4,3,16,17) -159.2165 estimate D2E/DX2 ! ! D60 D(5,3,16,17) -5.508 estimate D2E/DX2 ! ! D61 D(2,5,15,17) -108.4082 estimate D2E/DX2 ! ! D62 D(3,5,15,17) 5.5289 estimate D2E/DX2 ! ! D63 D(6,5,15,17) 159.1726 estimate D2E/DX2 ! ! D64 D(2,9,12,1) -0.0302 estimate D2E/DX2 ! ! D65 D(2,9,12,13) 124.9287 estimate D2E/DX2 ! ! D66 D(2,9,12,14) -119.6891 estimate D2E/DX2 ! ! D67 D(10,9,12,1) -124.9958 estimate D2E/DX2 ! ! D68 D(10,9,12,13) -0.0369 estimate D2E/DX2 ! ! D69 D(10,9,12,14) 115.3453 estimate D2E/DX2 ! ! D70 D(11,9,12,1) 119.624 estimate D2E/DX2 ! ! D71 D(11,9,12,13) -115.4171 estimate D2E/DX2 ! ! D72 D(11,9,12,14) -0.035 estimate D2E/DX2 ! ! D73 D(5,15,17,16) -8.7334 estimate D2E/DX2 ! ! D74 D(5,15,17,18) -124.6341 estimate D2E/DX2 ! ! D75 D(5,15,17,19) 108.242 estimate D2E/DX2 ! ! D76 D(3,16,17,15) 8.7255 estimate D2E/DX2 ! ! D77 D(3,16,17,18) 124.6265 estimate D2E/DX2 ! ! D78 D(3,16,17,19) -108.2522 estimate D2E/DX2 ! ! D79 D(1,20,21,2) 0.0075 estimate D2E/DX2 ! ! D80 D(1,20,21,23) 169.1213 estimate D2E/DX2 ! ! D81 D(22,20,21,2) -169.1099 estimate D2E/DX2 ! ! D82 D(22,20,21,23) 0.0039 estimate D2E/DX2 ! -------------------------------------------------------------------------------- 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.028874 1.356750 0.286801 2 6 0 -1.028100 -1.356644 0.287023 3 6 0 0.584648 0.699513 -0.960077 4 1 0 0.256693 1.414191 -1.690464 5 6 0 0.584614 -0.699865 -0.959696 6 1 0 0.257378 -1.414708 -1.690296 7 1 0 -0.873659 -2.430052 0.185183 8 1 0 -0.874684 2.430136 0.184535 9 6 0 -2.118785 -0.771589 -0.578165 10 1 0 -2.056313 -1.157547 -1.612425 11 1 0 -3.092237 -1.137251 -0.186198 12 6 0 -2.118954 0.770965 -0.578608 13 1 0 -2.055900 1.156326 -1.613068 14 1 0 -3.092718 1.136645 -0.187448 15 8 0 1.711479 -1.164200 -0.247741 16 8 0 1.711249 1.164328 -0.248196 17 6 0 2.366306 0.000217 0.323811 18 1 0 3.411754 0.000254 -0.009042 19 1 0 2.200337 0.000447 1.409048 20 6 0 -0.638316 0.704232 1.448347 21 6 0 -0.637979 -0.703700 1.448532 22 1 0 -0.176540 1.249850 2.265969 23 1 0 -0.176014 -1.248919 2.266299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.713394 0.000000 3 C 2.142456 2.895513 0.000000 4 H 2.359144 3.638499 1.073212 0.000000 5 C 2.895991 2.141615 1.399378 2.260705 0.000000 6 H 3.639277 2.359156 2.260588 2.828899 1.073248 7 H 3.791344 1.089233 3.637644 4.424246 2.535913 8 H 1.089215 3.791272 2.536699 2.414079 3.638093 9 C 2.542813 1.510110 3.101378 3.414343 2.731131 10 H 3.314269 2.169047 3.293768 3.459758 2.758627 11 H 3.271274 2.129022 4.182353 4.470795 3.782703 12 C 1.510083 2.542833 2.731316 2.700678 3.101266 13 H 2.168975 3.313870 2.758182 2.328212 3.293122 14 H 2.129040 3.271737 3.782996 3.681663 4.182333 15 O 3.761710 2.797910 2.291418 3.293319 1.411493 16 O 2.798486 3.761089 1.411403 2.063565 2.291452 17 C 3.656337 3.655738 2.304710 3.241465 2.304763 18 H 4.652610 4.652003 3.063651 3.844582 3.063761 19 H 3.677880 3.677423 2.951592 3.922168 2.951601 20 C 1.388346 2.397460 2.701142 3.340242 3.043964 21 C 2.397472 1.388392 3.043883 3.890912 2.700798 22 H 2.157546 3.381596 3.360008 3.983473 3.845212 23 H 3.381611 2.157589 3.845061 4.789088 3.359622 6 7 8 9 10 6 H 0.000000 7 H 2.414040 0.000000 8 H 4.424859 4.860188 0.000000 9 C 2.701220 2.209873 3.518599 0.000000 10 H 2.329241 2.499867 4.182915 1.105694 0.000000 11 H 3.682284 2.594484 4.216780 1.111286 1.762860 12 C 3.414670 3.518614 2.209851 1.542554 2.189032 13 H 3.459398 4.182524 2.499848 2.189026 2.313873 14 H 4.471141 4.217156 2.594449 2.177742 2.892752 15 O 2.063523 2.910798 4.449084 3.864485 4.007326 16 O 3.293147 4.448498 2.911456 4.304162 4.631063 17 C 3.241330 4.052505 4.053137 4.639535 4.964775 18 H 3.844323 4.930403 4.931060 5.613065 5.814731 19 H 3.922204 4.105438 4.105919 4.816624 5.346898 20 C 3.891433 3.387434 2.152170 2.911458 3.852955 21 C 3.340574 2.152182 3.387425 2.510955 3.403984 22 H 4.789592 4.284545 2.492558 3.993448 4.936704 23 H 3.983712 2.492554 4.284545 3.477525 4.311424 11 12 13 14 15 11 H 0.000000 12 C 2.177741 0.000000 13 H 2.893173 1.105706 0.000000 14 H 2.273896 1.111280 1.762887 0.000000 15 O 4.804186 4.304248 4.630562 5.327085 0.000000 16 O 5.326780 3.864500 4.006788 4.804431 2.328528 17 C 5.599074 4.639609 4.964272 5.599446 1.453044 18 H 6.605089 5.613121 5.814176 6.605405 2.074576 19 H 5.643625 4.816716 5.346475 5.644128 2.083347 20 C 3.476280 2.511033 3.403850 2.981090 3.448085 21 C 2.980552 2.911567 3.852738 3.476930 2.934170 22 H 4.495850 3.477632 4.311342 3.812632 3.963709 23 H 3.812029 3.993550 4.936463 4.496549 3.144870 16 17 18 19 20 16 O 0.000000 17 C 1.453082 0.000000 18 H 2.074604 1.097157 0.000000 19 H 2.083335 1.097855 1.865077 0.000000 20 C 2.934349 3.284505 4.361495 2.924860 0.000000 21 C 3.447794 3.284239 4.361240 2.924623 1.407932 22 H 3.145169 3.435058 4.428659 2.818664 1.086021 23 H 3.963358 3.434675 4.428283 2.818304 2.167387 21 22 23 21 C 0.000000 22 H 2.167369 0.000000 23 H 1.086010 2.498769 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 0.991036 -1.356754 0.290918 2 6 0 0.990262 1.356640 0.291140 3 6 0 -0.622486 -0.699517 -0.955960 4 1 0 -0.294531 -1.414195 -1.686347 5 6 0 -0.622452 0.699861 -0.955579 6 1 0 -0.295216 1.414704 -1.686179 7 1 0 0.835821 2.430048 0.189300 8 1 0 0.836846 -2.430140 0.188652 9 6 0 2.080947 0.771585 -0.574048 10 1 0 2.018475 1.157543 -1.608308 11 1 0 3.054399 1.137247 -0.182081 12 6 0 2.081116 -0.770969 -0.574491 13 1 0 2.018062 -1.156330 -1.608951 14 1 0 3.054880 -1.136649 -0.183331 15 8 0 -1.749317 1.164196 -0.243624 16 8 0 -1.749087 -1.164332 -0.244079 17 6 0 -2.404144 -0.000221 0.327928 18 1 0 -3.449592 -0.000258 -0.004925 19 1 0 -2.238175 -0.000451 1.413165 20 6 0 0.600478 -0.704236 1.452464 21 6 0 0.600141 0.703696 1.452649 22 1 0 0.138702 -1.249854 2.270086 23 1 0 0.138176 1.248915 2.270416 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533622 1.0814183 0.9942658 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.872786539194 -2.563893550032 0.549755370172 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 1.872786539194 -2.563893550032 0.549755370172 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 1.872786539194 -2.563893550032 0.549755370172 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.872786539194 -2.563893550032 0.549755370172 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.871323930166 2.563678000594 0.550174889374 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 1.871323930166 2.563678000594 0.550174889374 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 1.871323930166 2.563678000594 0.550174889374 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.871323930166 2.563678000594 0.550174889374 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -1.176328140746 -1.321895592442 -1.806502570948 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -1.176328140746 -1.321895592442 -1.806502570948 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -1.176328140746 -1.321895592442 -1.806502570948 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -1.176328140746 -1.321895592442 -1.806502570948 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 -0.556583017107 -2.672441290354 -3.186733971968 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 14 S 1 bf 47 - 47 -0.556583017107 -2.672441290354 -3.186733971968 0.1612777588D+00 0.1000000000D+01 Atom C5 Shell 15 S 6 bf 48 - 48 -1.176263869944 1.322545583943 -1.805782585291 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 16 SP 3 bf 49 - 52 -1.176263869944 1.322545583943 -1.805782585291 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 17 SP 1 bf 53 - 56 -1.176263869944 1.322545583943 -1.805782585291 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 18 D 1 bf 57 - 62 -1.176263869944 1.322545583943 -1.805782585291 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -0.557877438849 2.673403077250 -3.186416497978 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 -0.557877438849 2.673403077250 -3.186416497978 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 1.579472751905 4.592125151662 0.357725180001 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 1.579472751905 4.592125151662 0.357725180001 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 1.581409651336 -4.592299122689 0.356500637467 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 1.581409651336 -4.592299122689 0.356500637467 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 25 S 6 bf 69 - 69 3.932419869004 1.458084262242 -1.084793484085 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 3.932419869004 1.458084262242 -1.084793484085 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 3.932419869004 1.458084262242 -1.084793484085 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 28 D 1 bf 78 - 83 3.932419869004 1.458084262242 -1.084793484085 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 84 - 84 3.814364903577 2.187439181937 -3.039261634284 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 3.814364903577 2.187439181937 -3.039261634284 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 31 S 3 bf 86 - 86 5.771977557769 2.149085285454 -0.344083200957 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 5.771977557769 2.149085285454 -0.344083200957 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 33 S 6 bf 88 - 88 3.932739210549 -1.456920342947 -1.085630632762 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 3.932739210549 -1.456920342947 -1.085630632762 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 3.932739210549 -1.456920342947 -1.085630632762 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 36 D 1 bf 97 - 102 3.932739210549 -1.456920342947 -1.085630632762 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 3.813584413427 -2.185147094336 -3.040476728187 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 3.813584413427 -2.185147094336 -3.040476728187 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 5.772886483356 -2.147955409217 -0.346445358623 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 5.772886483356 -2.147955409217 -0.346445358623 0.1612777588D+00 0.1000000000D+01 Atom O15 Shell 41 S 6 bf 107 - 107 -3.305730102005 2.200011584053 -0.460382616353 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O15 Shell 42 SP 3 bf 108 - 111 -3.305730102005 2.200011584053 -0.460382616353 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O15 Shell 43 SP 1 bf 112 - 115 -3.305730102005 2.200011584053 -0.460382616353 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O15 Shell 44 D 1 bf 116 - 121 -3.305730102005 2.200011584053 -0.460382616353 0.8000000000D+00 0.1000000000D+01 Atom O16 Shell 45 S 6 bf 122 - 122 -3.305295498462 -2.200268628706 -0.461242441743 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O16 Shell 46 SP 3 bf 123 - 126 -3.305295498462 -2.200268628706 -0.461242441743 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O16 Shell 47 SP 1 bf 127 - 130 -3.305295498462 -2.200268628706 -0.461242441743 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O16 Shell 48 D 1 bf 131 - 136 -3.305295498462 -2.200268628706 -0.461242441743 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 49 S 6 bf 137 - 137 -4.543173813160 -0.000417641012 0.619694134350 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 50 SP 3 bf 138 - 141 -4.543173813160 -0.000417641012 0.619694134350 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 51 SP 1 bf 142 - 145 -4.543173813160 -0.000417641012 0.619694134350 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 52 D 1 bf 146 - 151 -4.543173813160 -0.000417641012 0.619694134350 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 53 S 3 bf 152 - 152 -6.518784219333 -0.000487545853 -0.009306878159 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 54 S 1 bf 153 - 153 -6.518784219333 -0.000487545853 -0.009306878159 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 55 S 3 bf 154 - 154 -4.229537856614 -0.000852280408 2.670494853625 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 56 S 1 bf 155 - 155 -4.229537856614 -0.000852280408 2.670494853625 0.1612777588D+00 0.1000000000D+01 Atom C20 Shell 57 S 6 bf 156 - 156 1.134738889565 -1.330813227640 2.744759200921 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C20 Shell 58 SP 3 bf 157 - 160 1.134738889565 -1.330813227640 2.744759200921 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C20 Shell 59 SP 1 bf 161 - 164 1.134738889565 -1.330813227640 2.744759200921 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C20 Shell 60 D 1 bf 165 - 170 1.134738889565 -1.330813227640 2.744759200921 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 1.134102072094 1.329792666090 2.745108800256 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 1.134102072094 1.329792666090 2.745108800256 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 1.134102072094 1.329792666090 2.745108800256 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 1.134102072094 1.329792666090 2.745108800256 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 0.262108706983 -2.361881814176 4.289840861143 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 0.262108706983 -2.361881814176 4.289840861143 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 0.261114746952 2.360107265176 4.290464470767 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 0.261114746952 2.360107265176 4.290464470767 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 658.6018675377 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=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.485108183 A.U. after 15 cycles NFock= 15 Conv=0.35D-08 -V/T= 2.0095 ********************************************************************** 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 -- -19.16393 -19.16390 -10.28647 -10.24268 -10.24215 Alpha occ. eigenvalues -- -10.18714 -10.18712 -10.18684 -10.18667 -10.16896 Alpha occ. eigenvalues -- -10.16846 -1.08231 -0.99340 -0.83718 -0.75776 Alpha occ. eigenvalues -- -0.73813 -0.73394 -0.63860 -0.60827 -0.60505 Alpha occ. eigenvalues -- -0.58894 -0.52807 -0.50099 -0.49188 -0.47367 Alpha occ. eigenvalues -- -0.45584 -0.44313 -0.42538 -0.41045 -0.39913 Alpha occ. eigenvalues -- -0.39270 -0.38371 -0.36042 -0.35581 -0.34229 Alpha occ. eigenvalues -- -0.33183 -0.32312 -0.31942 -0.27335 -0.19883 Alpha occ. eigenvalues -- -0.18686 Alpha virt. eigenvalues -- 0.00591 0.01913 0.07806 0.10110 0.10697 Alpha virt. eigenvalues -- 0.11330 0.12969 0.13653 0.14142 0.14559 Alpha virt. eigenvalues -- 0.16579 0.17116 0.17746 0.18603 0.19399 Alpha virt. eigenvalues -- 0.20105 0.20493 0.24266 0.24355 0.24619 Alpha virt. eigenvalues -- 0.30902 0.31327 0.32775 0.36083 0.43475 Alpha virt. eigenvalues -- 0.46752 0.47750 0.49763 0.50622 0.52494 Alpha virt. eigenvalues -- 0.53579 0.53750 0.56730 0.56855 0.57741 Alpha virt. eigenvalues -- 0.58338 0.60444 0.64151 0.65226 0.65948 Alpha virt. eigenvalues -- 0.68822 0.70221 0.72658 0.74490 0.77438 Alpha virt. eigenvalues -- 0.77586 0.80105 0.81627 0.83722 0.83793 Alpha virt. eigenvalues -- 0.84858 0.84880 0.86326 0.86488 0.88048 Alpha virt. eigenvalues -- 0.88423 0.89239 0.89327 0.90782 0.93821 Alpha virt. eigenvalues -- 0.94482 0.95440 0.96257 0.98251 1.02984 Alpha virt. eigenvalues -- 1.06449 1.08622 1.12205 1.14496 1.14723 Alpha virt. eigenvalues -- 1.19657 1.22465 1.23172 1.24552 1.29750 Alpha virt. eigenvalues -- 1.34489 1.37462 1.43126 1.44008 1.46357 Alpha virt. eigenvalues -- 1.47629 1.48041 1.54390 1.58073 1.63308 Alpha virt. eigenvalues -- 1.65283 1.65743 1.71052 1.72669 1.75634 Alpha virt. eigenvalues -- 1.76379 1.78707 1.85421 1.86720 1.89053 Alpha virt. eigenvalues -- 1.90422 1.93703 1.97105 1.98521 1.99431 Alpha virt. eigenvalues -- 2.01697 2.02783 2.02907 2.07051 2.09492 Alpha virt. eigenvalues -- 2.12024 2.15215 2.17239 2.19877 2.24155 Alpha virt. eigenvalues -- 2.24882 2.28814 2.29742 2.31929 2.32808 Alpha virt. eigenvalues -- 2.36716 2.40700 2.41057 2.44791 2.45851 Alpha virt. eigenvalues -- 2.46219 2.51499 2.54838 2.59470 2.63291 Alpha virt. eigenvalues -- 2.65855 2.68552 2.69543 2.70087 2.73520 Alpha virt. eigenvalues -- 2.75553 2.83976 2.85341 2.86958 2.93932 Alpha virt. eigenvalues -- 3.12536 3.13301 4.01603 4.11850 4.15136 Alpha virt. eigenvalues -- 4.24721 4.28715 4.38995 4.42129 4.46472 Alpha virt. eigenvalues -- 4.52189 4.64570 4.89259 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16393 -19.16390 -10.28647 -10.24268 -10.24215 1 1 C 1S -0.00001 0.00000 0.00005 -0.00007 -0.00019 2 2S -0.00010 0.00001 0.00017 -0.00048 -0.00101 3 2PX -0.00007 -0.00001 -0.00002 0.00004 -0.00003 4 2PY 0.00000 -0.00001 0.00004 -0.00005 -0.00009 5 2PZ 0.00002 0.00000 0.00000 -0.00004 -0.00014 6 3S 0.00091 -0.00025 -0.00123 0.00200 0.00438 7 3PX 0.00024 0.00009 0.00029 -0.00110 -0.00154 8 3PY 0.00034 -0.00014 -0.00060 0.00031 0.00116 9 3PZ -0.00032 -0.00010 -0.00042 -0.00013 0.00011 10 4XX 0.00004 -0.00001 0.00004 -0.00004 -0.00007 11 4YY 0.00001 -0.00001 0.00004 -0.00019 -0.00026 12 4ZZ 0.00002 0.00001 0.00005 -0.00011 -0.00018 13 4XY 0.00002 0.00001 0.00003 -0.00010 -0.00017 14 4XZ -0.00001 0.00001 0.00003 0.00010 0.00014 15 4YZ -0.00002 -0.00001 -0.00001 -0.00001 -0.00004 16 2 C 1S 0.00000 -0.00001 0.00005 -0.00007 0.00019 17 2S 0.00003 -0.00010 0.00017 -0.00048 0.00101 18 2PX 0.00000 -0.00007 -0.00002 0.00004 0.00003 19 2PY 0.00001 0.00000 -0.00004 0.00005 -0.00009 20 2PZ 0.00000 0.00002 0.00000 -0.00005 0.00014 21 3S -0.00036 0.00088 -0.00123 0.00201 -0.00438 22 3PX 0.00006 0.00025 0.00029 -0.00111 0.00154 23 3PY 0.00018 -0.00032 0.00060 -0.00031 0.00116 24 3PZ -0.00006 -0.00033 -0.00042 -0.00013 -0.00011 25 4XX -0.00002 0.00004 0.00004 -0.00004 0.00007 26 4YY -0.00001 0.00000 0.00004 -0.00019 0.00026 27 4ZZ 0.00001 0.00002 0.00005 -0.00011 0.00018 28 4XY -0.00001 -0.00002 -0.00004 0.00010 -0.00017 29 4XZ 0.00001 0.00000 0.00003 0.00010 -0.00014 30 4YZ 0.00001 0.00002 0.00001 0.00001 -0.00004 31 3 C 1S 0.00000 -0.00001 -0.00015 0.70192 0.70261 32 2S 0.00024 0.00008 -0.00042 0.03469 0.03582 33 2PX -0.00028 0.00003 -0.00001 -0.00032 -0.00027 34 2PY -0.00015 -0.00003 -0.00014 -0.00022 0.00013 35 2PZ 0.00017 -0.00002 0.00000 0.00053 0.00063 36 3S -0.00210 0.00001 0.00097 -0.00805 -0.02101 37 3PX 0.00114 -0.00039 -0.00072 -0.00015 0.00040 38 3PY 0.00073 0.00007 0.00052 0.00078 -0.00507 39 3PZ -0.00075 0.00033 0.00075 -0.00103 -0.00366 40 4XX 0.00014 -0.00003 0.00007 -0.00633 -0.00605 41 4YY 0.00010 -0.00010 -0.00004 -0.00637 -0.00572 42 4ZZ 0.00006 -0.00003 -0.00006 -0.00633 -0.00601 43 4XY 0.00009 0.00003 -0.00004 0.00007 -0.00005 44 4XZ -0.00008 0.00001 -0.00015 -0.00017 -0.00015 45 4YZ -0.00007 -0.00003 -0.00001 0.00011 0.00003 46 4 H 1S 0.00010 0.00007 0.00006 -0.00022 -0.00011 47 2S 0.00008 0.00013 0.00034 0.00161 0.00052 48 5 C 1S -0.00001 0.00000 -0.00015 0.70225 -0.70228 49 2S 0.00005 0.00025 -0.00042 0.03471 -0.03581 50 2PX 0.00006 -0.00027 -0.00001 -0.00032 0.00027 51 2PY 0.00001 0.00015 0.00014 0.00022 0.00013 52 2PZ -0.00004 0.00017 0.00000 0.00053 -0.00063 53 3S 0.00027 -0.00208 0.00097 -0.00807 0.02101 54 3PX -0.00052 0.00109 -0.00072 -0.00015 -0.00040 55 3PY 0.00002 -0.00074 -0.00052 -0.00078 -0.00507 56 3PZ 0.00042 -0.00071 0.00075 -0.00104 0.00366 57 4XX -0.00005 0.00013 0.00007 -0.00634 0.00605 58 4YY -0.00011 0.00009 -0.00004 -0.00637 0.00572 59 4ZZ -0.00004 0.00005 -0.00006 -0.00633 0.00600 60 4XY -0.00001 -0.00009 0.00004 -0.00007 -0.00005 61 4XZ 0.00002 -0.00007 -0.00015 -0.00017 0.00015 62 4YZ 0.00002 0.00007 0.00001 -0.00011 0.00003 63 6 H 1S 0.00006 0.00011 0.00006 -0.00022 0.00011 64 2S 0.00011 0.00010 0.00034 0.00161 -0.00052 65 7 H 1S 0.00000 0.00002 0.00001 -0.00010 0.00014 66 2S -0.00003 0.00003 -0.00016 -0.00016 0.00019 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 -0.00001 0.00003 -0.00002 -0.00007 0.00004 70 2S -0.00004 0.00013 -0.00005 -0.00012 0.00011 71 2PX 0.00001 -0.00001 0.00001 0.00014 -0.00013 72 2PY -0.00002 -0.00002 0.00004 0.00003 0.00001 73 2PZ 0.00000 -0.00002 0.00002 0.00007 0.00000 74 3S 0.00034 -0.00095 0.00014 0.00027 0.00031 75 3PX -0.00020 0.00048 -0.00023 -0.00036 0.00039 76 3PY -0.00015 0.00003 -0.00017 0.00004 -0.00019 77 3PZ 0.00002 -0.00012 0.00008 -0.00035 0.00053 78 4XX -0.00001 0.00000 0.00000 -0.00004 0.00002 79 4YY 0.00000 0.00003 -0.00003 -0.00006 0.00005 80 4ZZ 0.00000 0.00003 -0.00001 -0.00003 0.00003 81 4XY 0.00001 0.00001 0.00001 -0.00003 -0.00001 82 4XZ 0.00000 0.00003 -0.00002 0.00002 -0.00001 83 4YZ 0.00000 -0.00001 -0.00001 0.00002 -0.00006 84 10 H 1S -0.00002 0.00007 -0.00002 -0.00005 0.00005 85 2S 0.00001 -0.00003 0.00006 -0.00037 0.00027 86 11 H 1S 0.00000 0.00001 0.00001 0.00000 -0.00004 87 2S 0.00005 -0.00009 0.00008 0.00039 -0.00043 88 12 C 1S 0.00003 0.00000 -0.00002 -0.00007 -0.00004 89 2S 0.00014 -0.00002 -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 -0.00002 0.00000 0.00002 0.00007 0.00000 93 3S -0.00098 0.00022 0.00014 0.00028 -0.00031 94 3PX 0.00050 -0.00014 -0.00023 -0.00037 -0.00039 95 3PY -0.00004 0.00015 0.00017 -0.00004 -0.00019 96 3PZ -0.00012 0.00000 0.00008 -0.00035 -0.00053 97 4XX 0.00001 0.00000 0.00000 -0.00004 -0.00002 98 4YY 0.00003 0.00000 -0.00003 -0.00006 -0.00005 99 4ZZ 0.00003 0.00000 -0.00001 -0.00003 -0.00003 100 4XY -0.00001 -0.00001 -0.00001 0.00003 -0.00001 101 4XZ 0.00003 0.00000 -0.00002 0.00002 0.00001 102 4YZ 0.00001 0.00000 0.00001 -0.00002 -0.00006 103 13 H 1S 0.00007 -0.00001 -0.00002 -0.00005 -0.00005 104 2S -0.00003 0.00001 0.00006 -0.00037 -0.00027 105 14 H 1S 0.00001 0.00001 0.00001 0.00000 0.00004 106 2S -0.00009 0.00004 0.00008 0.00039 0.00043 107 15 O 1S -0.06088 0.99085 -0.00008 -0.00004 0.00015 108 2S -0.00152 0.02568 -0.00008 0.00002 0.00046 109 2PX -0.00002 0.00024 0.00008 -0.00008 0.00005 110 2PY 0.00007 -0.00085 0.00000 -0.00003 -0.00004 111 2PZ 0.00002 -0.00009 -0.00006 0.00007 -0.00001 112 3S -0.00095 0.01299 0.00171 0.00047 -0.00429 113 3PX -0.00012 0.00037 -0.00059 0.00046 -0.00080 114 3PY -0.00008 -0.00039 0.00011 0.00059 0.00050 115 3PZ 0.00002 -0.00015 0.00043 -0.00024 0.00001 116 4XX 0.00052 -0.00817 -0.00019 -0.00020 0.00042 117 4YY 0.00047 -0.00825 -0.00051 -0.00005 0.00042 118 4ZZ 0.00053 -0.00817 -0.00007 -0.00008 0.00036 119 4XY 0.00001 -0.00001 -0.00017 0.00008 -0.00015 120 4XZ 0.00002 0.00004 0.00017 0.00028 -0.00034 121 4YZ 0.00000 0.00001 0.00018 -0.00005 0.00012 122 16 O 1S 0.99085 0.06089 -0.00008 -0.00004 -0.00015 123 2S 0.02568 0.00164 -0.00008 0.00002 -0.00046 124 2PX 0.00024 0.00001 0.00008 -0.00008 -0.00005 125 2PY 0.00086 0.00004 0.00000 0.00003 -0.00004 126 2PZ -0.00009 0.00001 -0.00006 0.00007 0.00001 127 3S 0.01300 0.00065 0.00171 0.00046 0.00429 128 3PX 0.00038 -0.00008 -0.00059 0.00045 0.00080 129 3PY 0.00038 0.00013 -0.00011 -0.00060 0.00050 130 3PZ -0.00015 0.00000 0.00043 -0.00024 -0.00001 131 4XX -0.00818 -0.00048 -0.00019 -0.00020 -0.00042 132 4YY -0.00825 -0.00054 -0.00051 -0.00005 -0.00042 133 4ZZ -0.00817 -0.00048 -0.00007 -0.00008 -0.00036 134 4XY 0.00001 -0.00001 0.00017 -0.00008 -0.00015 135 4XZ 0.00003 0.00003 0.00017 0.00028 0.00034 136 4YZ -0.00002 0.00000 -0.00018 0.00005 0.00012 137 17 C 1S 0.00002 0.00002 0.99308 0.00003 0.00000 138 2S 0.00018 0.00020 0.04856 -0.00063 0.00000 139 2PX 0.00012 0.00014 0.00075 0.00005 0.00000 140 2PY -0.00030 0.00027 0.00000 0.00000 0.00012 141 2PZ -0.00012 -0.00014 -0.00055 -0.00008 0.00000 142 3S -0.00181 -0.00205 -0.01419 0.00283 0.00000 143 3PX -0.00038 -0.00043 -0.00099 0.00136 0.00000 144 3PY 0.00081 -0.00072 0.00000 0.00000 0.00018 145 3PZ 0.00039 0.00044 0.00022 -0.00067 0.00000 146 4XX 0.00009 0.00010 -0.00869 0.00008 0.00000 147 4YY 0.00029 0.00032 -0.00878 -0.00001 0.00000 148 4ZZ 0.00008 0.00009 -0.00871 -0.00005 0.00000 149 4XY -0.00013 0.00011 0.00000 0.00000 0.00000 150 4XZ -0.00007 -0.00008 0.00003 -0.00022 0.00000 151 4YZ 0.00013 -0.00011 0.00000 0.00000 0.00002 152 18 H 1S 0.00011 0.00013 -0.00019 -0.00008 0.00000 153 2S 0.00005 0.00006 0.00242 0.00011 0.00000 154 19 H 1S 0.00010 0.00011 -0.00007 -0.00013 0.00000 155 2S 0.00002 0.00002 0.00284 -0.00028 0.00000 156 20 C 1S 0.00002 -0.00001 -0.00006 -0.00014 -0.00016 157 2S 0.00006 -0.00006 -0.00013 -0.00024 -0.00048 158 2PX -0.00006 0.00001 0.00009 0.00004 0.00000 159 2PY -0.00002 -0.00001 -0.00002 -0.00005 0.00004 160 2PZ -0.00003 0.00000 -0.00001 0.00016 0.00016 161 3S -0.00066 0.00064 0.00131 -0.00004 0.00143 162 3PX 0.00005 -0.00004 -0.00006 -0.00006 -0.00032 163 3PY -0.00022 0.00018 -0.00025 0.00031 0.00161 164 3PZ 0.00024 -0.00018 -0.00036 -0.00015 0.00004 165 4XX 0.00007 -0.00003 -0.00011 -0.00013 -0.00018 166 4YY 0.00006 -0.00001 -0.00006 -0.00013 -0.00015 167 4ZZ 0.00004 -0.00002 -0.00004 -0.00011 -0.00011 168 4XY 0.00001 -0.00002 0.00002 -0.00006 -0.00008 169 4XZ 0.00002 0.00000 -0.00002 0.00006 0.00005 170 4YZ 0.00001 -0.00001 0.00001 0.00004 -0.00003 171 21 C 1S -0.00002 0.00002 -0.00006 -0.00014 0.00016 172 2S -0.00006 0.00005 -0.00013 -0.00024 0.00048 173 2PX 0.00002 -0.00006 0.00009 0.00004 0.00000 174 2PY 0.00000 0.00002 0.00002 0.00005 0.00004 175 2PZ 0.00000 -0.00003 -0.00001 0.00016 -0.00016 176 3S 0.00072 -0.00058 0.00131 -0.00004 -0.00143 177 3PX -0.00005 0.00005 -0.00006 -0.00006 0.00032 178 3PY -0.00020 0.00020 0.00025 -0.00031 0.00161 179 3PZ -0.00021 0.00021 -0.00036 -0.00015 -0.00004 180 4XX -0.00004 0.00006 -0.00011 -0.00013 0.00018 181 4YY -0.00002 0.00005 -0.00006 -0.00013 0.00015 182 4ZZ -0.00002 0.00004 -0.00004 -0.00011 0.00011 183 4XY 0.00002 -0.00001 -0.00002 0.00006 -0.00008 184 4XZ 0.00000 0.00002 -0.00002 0.00006 -0.00005 185 4YZ 0.00001 -0.00001 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0.00004 15 4YZ 0.00006 0.00011 0.00000 -0.00005 -0.00003 16 2 C 1S 0.89597 -0.21011 -0.31803 -0.19569 -0.01121 17 2S 0.04590 -0.01184 -0.01612 -0.01055 -0.00075 18 2PX -0.00015 0.00001 -0.00005 0.00009 0.00002 19 2PY -0.00040 0.00040 0.00014 0.00022 0.00007 20 2PZ -0.00017 0.00016 0.00011 0.00002 -0.00022 21 3S -0.02156 0.01246 0.00811 0.01139 0.00255 22 3PX 0.00112 0.00004 0.00099 0.00134 -0.00056 23 3PY 0.00456 -0.00505 -0.00093 -0.00374 -0.00056 24 3PZ -0.00074 0.00039 -0.00118 -0.00098 0.00137 25 4XX -0.00810 0.00158 0.00273 0.00145 0.00003 26 4YY -0.00771 0.00156 0.00275 0.00146 0.00010 27 4ZZ -0.00786 0.00154 0.00268 0.00148 -0.00009 28 4XY -0.00005 0.00003 0.00005 0.00005 0.00000 29 4XZ -0.00008 -0.00006 0.00014 0.00009 0.00004 30 4YZ -0.00013 -0.00001 0.00000 -0.00005 0.00003 31 3 C 1S 0.00003 -0.00029 0.00010 -0.00009 0.00000 32 2S 0.00028 -0.00147 0.00029 -0.00049 -0.00026 33 2PX 0.00000 -0.00008 -0.00009 0.00006 -0.00007 34 2PY -0.00010 0.00006 0.00007 -0.00002 -0.00015 35 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185 4YZ 0.01181 186 22 H 1S 0.53330 187 2S 0.34519 188 23 H 1S 0.53330 189 2S 0.34519 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.034214 -0.023550 0.159024 -0.034846 -0.012633 0.002269 2 C -0.023550 5.034297 -0.012651 0.002270 0.159129 -0.034873 3 C 0.159024 -0.012651 4.931953 0.367982 0.471531 -0.040667 4 H -0.034846 0.002270 0.367982 0.562639 -0.040678 -0.001618 5 C -0.012633 0.159129 0.471531 -0.040678 4.932067 0.367983 6 H 0.002269 -0.034873 -0.040667 -0.001618 0.367983 0.562690 7 H 0.000279 0.361976 0.001640 -0.000062 -0.014502 -0.000548 8 H 0.361981 0.000278 -0.014478 -0.000542 0.001636 -0.000062 9 C -0.038519 0.365856 -0.012992 0.000143 -0.025182 -0.002548 10 H 0.002023 -0.039163 0.000640 -0.000586 -0.006424 0.008631 11 H 0.002068 -0.033016 0.000493 0.000025 0.002911 -0.000344 12 C 0.365941 -0.038493 -0.025108 -0.002556 -0.012974 0.000140 13 H -0.039182 0.002016 -0.006442 0.008645 0.000640 -0.000587 14 H -0.033029 0.002078 0.002909 -0.000344 0.000493 0.000025 15 O -0.000164 -0.032986 -0.036296 0.002058 0.226574 -0.034808 16 O -0.032956 -0.000168 0.226594 -0.034800 -0.036300 0.002058 17 C 0.000366 0.000365 -0.053328 0.005552 -0.053348 0.005551 18 H -0.000134 -0.000134 0.004154 0.000066 0.004161 0.000066 19 H 0.001400 0.001403 0.003754 -0.000344 0.003748 -0.000345 20 C 0.528074 -0.040468 -0.021677 0.000164 -0.036055 0.001386 21 C -0.040484 0.527951 -0.036114 0.001388 -0.021746 0.000172 22 H -0.050520 0.005938 0.000658 -0.000176 0.000524 0.000013 23 H 0.005937 -0.050517 0.000523 0.000013 0.000656 -0.000176 7 8 9 10 11 12 1 C 0.000279 0.361981 -0.038519 0.002023 0.002068 0.365941 2 C 0.361976 0.000278 0.365856 -0.039163 -0.033016 -0.038493 3 C 0.001640 -0.014478 -0.012992 0.000640 0.000493 -0.025108 4 H -0.000062 -0.000542 0.000143 -0.000586 0.000025 -0.002556 5 C -0.014502 0.001636 -0.025182 -0.006424 0.002911 -0.012974 6 H -0.000548 -0.000062 -0.002548 0.008631 -0.000344 0.000140 7 H 0.607349 -0.000004 -0.051165 -0.001366 -0.000898 0.005493 8 H -0.000004 0.607350 0.005494 -0.000179 -0.000119 -0.051181 9 C -0.051165 0.005494 5.086138 0.359016 0.363284 0.334340 10 H -0.001366 -0.000179 0.359016 0.627269 -0.042676 -0.030682 11 H -0.000898 -0.000119 0.363284 -0.042676 0.608905 -0.035430 12 C 0.005493 -0.051181 0.334340 -0.030682 -0.035430 5.086011 13 H -0.000179 -0.001364 -0.030678 -0.012260 0.004906 0.359017 14 H -0.000119 -0.000898 -0.035440 0.004903 -0.011025 0.363294 15 O 0.001669 -0.000020 0.000867 0.000186 -0.000042 0.000256 16 O -0.000020 0.001668 0.000257 -0.000005 -0.000001 0.000863 17 C -0.000118 -0.000118 -0.000034 -0.000011 0.000001 -0.000033 18 H 0.000001 0.000001 0.000005 0.000000 0.000000 0.000005 19 H -0.000006 -0.000006 -0.000039 -0.000003 0.000002 -0.000039 20 C 0.006847 -0.036888 -0.029293 0.000771 0.002367 -0.024933 21 C -0.036890 0.006847 -0.024927 0.004050 -0.006290 -0.029308 22 H -0.000140 -0.007365 -0.000132 0.000015 0.000005 0.005177 23 H -0.007364 -0.000140 0.005176 -0.000175 -0.000024 -0.000131 13 14 15 16 17 18 1 C -0.039182 -0.033029 -0.000164 -0.032956 0.000366 -0.000134 2 C 0.002016 0.002078 -0.032986 -0.000168 0.000365 -0.000134 3 C -0.006442 0.002909 -0.036296 0.226594 -0.053328 0.004154 4 H 0.008645 -0.000344 0.002058 -0.034800 0.005552 0.000066 5 C 0.000640 0.000493 0.226574 -0.036300 -0.053348 0.004161 6 H -0.000587 0.000025 -0.034808 0.002058 0.005551 0.000066 7 H -0.000179 -0.000119 0.001669 -0.000020 -0.000118 0.000001 8 H -0.001364 -0.000898 -0.000020 0.001668 -0.000118 0.000001 9 C -0.030678 -0.035440 0.000867 0.000257 -0.000034 0.000005 10 H -0.012260 0.004903 0.000186 -0.000005 -0.000011 0.000000 11 H 0.004906 -0.011025 -0.000042 -0.000001 0.000001 0.000000 12 C 0.359017 0.363294 0.000256 0.000863 -0.000033 0.000005 13 H 0.627310 -0.042686 -0.000005 0.000187 -0.000011 0.000000 14 H -0.042686 0.608927 -0.000001 -0.000042 0.000001 0.000000 15 O -0.000005 -0.000001 8.234633 -0.040870 0.250661 -0.037556 16 O 0.000187 -0.000042 -0.040870 8.234564 0.250620 -0.037549 17 C -0.000011 0.000001 0.250661 0.250620 4.669230 0.355658 18 H 0.000000 0.000000 -0.037556 -0.037549 0.355658 0.620117 19 H -0.000003 0.000002 -0.044651 -0.044650 0.361535 -0.059682 20 C 0.004047 -0.006282 0.002947 0.003094 -0.000106 0.000461 21 C 0.000772 0.002362 0.003099 0.002962 -0.000101 0.000462 22 H -0.000175 -0.000024 -0.000046 0.000093 -0.000234 -0.000005 23 H 0.000015 0.000005 0.000096 -0.000046 -0.000234 -0.000005 19 20 21 22 23 1 C 0.001400 0.528074 -0.040484 -0.050520 0.005937 2 C 0.001403 -0.040468 0.527951 0.005938 -0.050517 3 C 0.003754 -0.021677 -0.036114 0.000658 0.000523 4 H -0.000344 0.000164 0.001388 -0.000176 0.000013 5 C 0.003748 -0.036055 -0.021746 0.000524 0.000656 6 H -0.000345 0.001386 0.000172 0.000013 -0.000176 7 H -0.000006 0.006847 -0.036890 -0.000140 -0.007364 8 H -0.000006 -0.036888 0.006847 -0.007365 -0.000140 9 C -0.000039 -0.029293 -0.024927 -0.000132 0.005176 10 H -0.000003 0.000771 0.004050 0.000015 -0.000175 11 H 0.000002 0.002367 -0.006290 0.000005 -0.000024 12 C -0.000039 -0.024933 -0.029308 0.005177 -0.000131 13 H -0.000003 0.004047 0.000772 -0.000175 0.000015 14 H 0.000002 -0.006282 0.002362 -0.000024 0.000005 15 O -0.044651 0.002947 0.003099 -0.000046 0.000096 16 O -0.044650 0.003094 0.002962 0.000093 -0.000046 17 C 0.361535 -0.000106 -0.000101 -0.000234 -0.000234 18 H -0.059682 0.000461 0.000462 -0.000005 -0.000005 19 H 0.626061 -0.000760 -0.000765 0.001127 0.001126 20 C -0.000760 4.882415 0.551374 0.368950 -0.050664 21 C -0.000765 0.551374 4.882731 -0.050677 0.368954 22 H 0.001127 0.368950 -0.050677 0.612726 -0.007235 23 H 0.001126 -0.050664 0.368954 -0.007235 0.612705 Mulliken charges: 1 1 C -0.157560 2 C -0.157537 3 C 0.087899 4 H 0.165607 5 C 0.087791 6 H 0.165591 7 H 0.128125 8 H 0.128109 9 C -0.269628 10 H 0.126025 11 H 0.144897 12 C -0.269669 13 H 0.126017 14 H 0.144892 15 O -0.495602 16 O -0.495553 17 C 0.208135 18 H 0.149907 19 H 0.151135 20 C -0.105768 21 C -0.105821 22 H 0.121503 23 H 0.121503 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.029450 2 C -0.029412 3 C 0.253505 5 C 0.253382 9 C 0.001295 12 C 0.001240 15 O -0.495602 16 O -0.495553 17 C 0.509177 20 C 0.015735 21 C 0.015682 Electronic spatial extent (au): = 1410.9143 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4376 Y= -0.0001 Z= -0.6648 Tot= 0.7959 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.6232 YY= -66.2819 ZZ= -62.7825 XY= 0.0012 XZ= -3.8740 YZ= -0.0014 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0606 YY= -1.7194 ZZ= 1.7800 XY= 0.0012 XZ= -3.8740 YZ= -0.0014 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -26.3765 YYY= 0.0012 ZZZ= -3.1457 XYY= 4.3882 XXY= -0.0043 XXZ= 2.2994 XZZ= -9.8013 YZZ= -0.0012 YYZ= -2.9594 XYZ= 0.0031 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -947.7105 YYYY= -455.1817 ZZZZ= -374.2105 XXXY= 0.0160 XXXZ= -9.5826 YYYX= -0.0045 YYYZ= -0.0023 ZZZX= -10.5959 ZZZY= -0.0025 XXYY= -266.3840 XXZZ= -239.5928 YYZZ= -133.3042 XXYZ= -0.0013 YYXZ= -2.6248 ZZXY= -0.0004 N-N= 6.586018675377D+02 E-N=-2.482272556276D+03 KE= 4.957890433993D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.163927 29.027136 2 O -19.163897 29.027142 3 O -10.286466 15.889739 4 O -10.242685 15.882573 5 O -10.242149 15.893708 6 O -10.187137 15.884248 7 O -10.187121 15.886713 8 O -10.186835 15.885252 9 O -10.186671 15.891359 10 O -10.168964 15.876892 11 O -10.168456 15.886271 12 O -1.082307 2.281207 13 O -0.993397 2.765550 14 O -0.837182 1.387741 15 O -0.757762 1.701611 16 O -0.738131 1.479146 17 O -0.733935 1.508571 18 O -0.638597 1.878874 19 O -0.608265 1.658237 20 O -0.605052 1.474436 21 O -0.588938 1.404267 22 O -0.528071 1.220436 23 O -0.500987 1.094889 24 O -0.491879 1.131313 25 O -0.473673 1.379901 26 O -0.455844 1.073854 27 O -0.443130 1.579082 28 O -0.425380 1.499265 29 O -0.410447 1.463083 30 O -0.399134 1.225087 31 O -0.392705 1.412346 32 O -0.383715 1.619575 33 O -0.360424 1.477751 34 O -0.355809 1.406710 35 O -0.342292 2.176789 36 O -0.331831 1.832017 37 O -0.323120 1.598794 38 O -0.319423 1.390221 39 O -0.273354 1.543189 40 O -0.198832 1.476957 41 O -0.186862 1.722589 42 V 0.005910 1.530594 43 V 0.019127 1.559283 44 V 0.078055 0.905491 45 V 0.101103 1.301736 46 V 0.106966 1.765920 47 V 0.113303 0.959940 48 V 0.129690 1.412559 49 V 0.136529 1.020811 50 V 0.141421 1.650944 51 V 0.145595 1.326994 52 V 0.165786 1.507038 53 V 0.171157 1.265967 54 V 0.177465 2.082358 55 V 0.186029 1.325494 56 V 0.193990 1.257326 57 V 0.201053 1.189965 58 V 0.204932 1.856971 59 V 0.242658 1.294872 60 V 0.243551 1.344190 61 V 0.246194 1.480055 62 V 0.309017 1.659787 63 V 0.313271 1.479198 64 V 0.327750 1.969867 65 V 0.360826 2.360778 66 V 0.434748 1.985482 67 V 0.467521 1.773627 68 V 0.477497 1.914394 69 V 0.497631 1.773255 70 V 0.506220 2.036945 71 V 0.524945 2.185456 72 V 0.535787 2.539176 73 V 0.537499 1.838641 74 V 0.567300 1.920542 75 V 0.568545 2.043406 76 V 0.577414 1.970424 77 V 0.583376 2.334195 78 V 0.604438 2.046013 79 V 0.641510 2.022130 80 V 0.652257 2.614675 81 V 0.659484 2.489207 82 V 0.688225 2.482688 83 V 0.702210 2.264365 84 V 0.726583 2.406972 85 V 0.744901 2.523412 86 V 0.774380 2.630222 87 V 0.775856 2.354698 88 V 0.801054 2.693041 89 V 0.816273 2.476735 90 V 0.837215 2.554214 91 V 0.837926 2.585340 92 V 0.848575 2.555487 93 V 0.848804 2.769907 94 V 0.863259 2.745988 95 V 0.864884 2.527346 96 V 0.880479 2.371777 97 V 0.884231 2.798113 98 V 0.892391 2.699403 99 V 0.893265 2.452069 100 V 0.907815 2.747293 101 V 0.938211 2.571936 102 V 0.944816 2.524779 103 V 0.954403 2.755073 104 V 0.962569 2.529927 105 V 0.982510 2.441935 106 V 1.029840 2.689962 107 V 1.064492 2.450664 108 V 1.086222 2.993820 109 V 1.122047 2.876998 110 V 1.144955 2.503432 111 V 1.147226 2.554030 112 V 1.196566 2.585748 113 V 1.224650 2.451455 114 V 1.231718 2.878025 115 V 1.245525 2.477450 116 V 1.297498 2.511463 117 V 1.344890 2.607453 118 V 1.374619 3.124116 119 V 1.431256 2.578175 120 V 1.440084 2.656817 121 V 1.463568 2.576093 122 V 1.476293 2.705274 123 V 1.480409 2.654444 124 V 1.543901 2.793776 125 V 1.580729 2.915865 126 V 1.633076 2.802490 127 V 1.652835 2.866737 128 V 1.657433 2.802557 129 V 1.710524 2.860739 130 V 1.726688 2.975145 131 V 1.756345 2.871280 132 V 1.763785 3.101041 133 V 1.787066 3.000107 134 V 1.854208 3.079531 135 V 1.867202 3.244136 136 V 1.890533 3.359545 137 V 1.904218 3.244850 138 V 1.937025 3.850694 139 V 1.971047 3.351384 140 V 1.985207 3.390063 141 V 1.994311 3.626757 142 V 2.016973 3.348369 143 V 2.027834 3.710725 144 V 2.029075 3.573717 145 V 2.070510 3.515175 146 V 2.094922 3.415688 147 V 2.120244 3.509933 148 V 2.152148 3.660210 149 V 2.172394 3.668589 150 V 2.198772 3.524795 151 V 2.241554 3.550125 152 V 2.248819 3.642888 153 V 2.288138 3.666770 154 V 2.297418 3.636127 155 V 2.319285 3.622341 156 V 2.328085 3.671650 157 V 2.367157 3.733002 158 V 2.407002 3.698361 159 V 2.410567 3.830576 160 V 2.447912 3.862778 161 V 2.458513 3.838678 162 V 2.462190 3.861088 163 V 2.514987 3.921456 164 V 2.548380 4.010030 165 V 2.594704 4.321147 166 V 2.632910 4.380431 167 V 2.658545 4.255531 168 V 2.685519 4.264686 169 V 2.695431 4.394406 170 V 2.700872 4.328889 171 V 2.735197 4.248784 172 V 2.755530 4.280763 173 V 2.839758 4.447636 174 V 2.853405 4.626901 175 V 2.869579 4.634582 176 V 2.939318 4.756063 177 V 3.125355 4.954640 178 V 3.133013 4.821232 179 V 4.016032 10.859736 180 V 4.118502 10.602798 181 V 4.151360 10.153177 182 V 4.247208 10.260516 183 V 4.287148 10.374854 184 V 4.389955 10.568799 185 V 4.421288 10.507624 186 V 4.464715 10.424694 187 V 4.521894 10.546747 188 V 4.645697 10.712914 189 V 4.892593 11.636083 Total kinetic energy from orbitals= 4.957890433993D+02 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 0.011014498 -0.001669813 -0.018221407 2 6 0.011014799 0.001660174 -0.018223345 3 6 0.004290880 0.014598106 0.020481052 4 1 0.000387750 -0.003913190 -0.011789860 5 6 0.004296121 -0.014591454 0.020469883 6 1 0.000369316 0.003918678 -0.011771694 7 1 -0.001647521 -0.000148652 0.003610763 8 1 -0.001645123 0.000159723 0.003611083 9 6 -0.014043959 -0.008927216 -0.000101921 10 1 0.000763802 -0.000223838 0.004955168 11 1 0.005672026 0.002518134 -0.003748384 12 6 -0.014034195 0.008917851 -0.000120751 13 1 0.000750395 0.000228703 0.004960286 14 1 0.005668452 -0.002517922 -0.003747411 15 8 0.003985155 0.018077799 -0.000479815 16 8 0.003988513 -0.018074950 -0.000476488 17 6 -0.022883227 -0.000009158 -0.021286765 18 1 0.000568212 0.000002481 0.007633084 19 1 0.008494694 0.000001275 -0.002827630 20 6 -0.004972673 -0.015227158 0.013679856 21 6 -0.004989885 0.015219483 0.013678297 22 1 0.001473374 0.000388922 -0.000143607 23 1 0.001478594 -0.000387978 -0.000140393 ------------------------------------------------------------------- Cartesian Forces: Max 0.022883227 RMS 0.009290793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015480708 RMS 0.003589937 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00560 0.01045 0.01167 0.02006 0.02138 Eigenvalues --- 0.02225 0.02466 0.03111 0.03539 0.03617 Eigenvalues --- 0.03696 0.04009 0.04075 0.04489 0.04969 Eigenvalues --- 0.05040 0.05543 0.06891 0.06902 0.07077 Eigenvalues --- 0.07086 0.07592 0.07760 0.08287 0.08447 Eigenvalues --- 0.08626 0.08859 0.10096 0.10718 0.10771 Eigenvalues --- 0.11361 0.11390 0.11710 0.13007 0.13570 Eigenvalues --- 0.15283 0.15762 0.16092 0.20101 0.21087 Eigenvalues --- 0.25544 0.28789 0.30811 0.32464 0.32465 Eigenvalues --- 0.32873 0.33059 0.33060 0.33920 0.33999 Eigenvalues --- 0.34901 0.34903 0.35277 0.35278 0.36640 Eigenvalues --- 0.36823 0.36827 0.37616 0.41489 0.41553 Eigenvalues --- 0.42109 0.43694 0.46865 RFO step: Lambda=-1.24108576D-02 EMin= 5.59943538D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04867333 RMS(Int)= 0.00126591 Iteration 2 RMS(Cart)= 0.00135018 RMS(Int)= 0.00054339 Iteration 3 RMS(Cart)= 0.00000083 RMS(Int)= 0.00054339 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.04866 0.00086 0.00000 0.00157 0.00148 4.05014 R2 2.05832 -0.00041 0.00000 -0.00115 -0.00115 2.05717 R3 2.85364 0.00361 0.00000 0.01463 0.01462 2.86826 R4 2.62359 0.01189 0.00000 0.02376 0.02391 2.64750 R5 4.04707 0.00085 0.00000 0.00156 0.00147 4.04854 R6 2.05835 -0.00042 0.00000 -0.00118 -0.00118 2.05718 R7 2.85370 0.00361 0.00000 0.01461 0.01460 2.86830 R8 2.62368 0.01188 0.00000 0.02376 0.02390 2.64758 R9 2.02808 0.00530 0.00000 0.01392 0.01392 2.04200 R10 2.64444 0.00244 0.00000 0.00144 0.00152 2.64596 R11 2.66716 -0.00894 0.00000 -0.01939 -0.01927 2.64789 R12 2.02814 0.00529 0.00000 0.01390 0.01390 2.04204 R13 2.66733 -0.00893 0.00000 -0.01939 -0.01927 2.64806 R14 2.08946 -0.00451 0.00000 -0.01316 -0.01316 2.07630 R15 2.10003 -0.00712 0.00000 -0.02112 -0.02112 2.07890 R16 2.91500 0.00338 0.00000 0.02155 0.02153 2.93653 R17 2.08948 -0.00452 0.00000 -0.01317 -0.01317 2.07631 R18 2.10002 -0.00711 0.00000 -0.02111 -0.02111 2.07891 R19 2.74586 -0.01548 0.00000 -0.04088 -0.04117 2.70468 R20 2.74593 -0.01548 0.00000 -0.04089 -0.04118 2.70475 R21 2.07333 -0.00177 0.00000 -0.00503 -0.00503 2.06829 R22 2.07464 -0.00408 0.00000 -0.01160 -0.01160 2.06304 R23 2.66061 -0.01155 0.00000 -0.02664 -0.02633 2.63427 R24 2.05228 0.00071 0.00000 0.00196 0.00196 2.05424 R25 2.05226 0.00072 0.00000 0.00197 0.00197 2.05423 A1 1.71232 0.00001 0.00000 0.01211 0.01216 1.72449 A2 1.66205 0.00102 0.00000 0.01731 0.01767 1.67972 A3 1.70204 0.00253 0.00000 0.04033 0.04054 1.74258 A4 2.01602 -0.00078 0.00000 -0.00060 -0.00136 2.01466 A5 2.09659 -0.00076 0.00000 -0.01613 -0.01693 2.07965 A6 2.09465 0.00006 0.00000 -0.01224 -0.01356 2.08109 A7 1.71229 0.00002 0.00000 0.01212 0.01217 1.72446 A8 1.66247 0.00102 0.00000 0.01728 0.01764 1.68011 A9 1.70237 0.00253 0.00000 0.04034 0.04054 1.74291 A10 2.01599 -0.00079 0.00000 -0.00063 -0.00139 2.01460 A11 2.09651 -0.00077 0.00000 -0.01614 -0.01694 2.07957 A12 2.09445 0.00006 0.00000 -0.01223 -0.01356 2.08089 A13 1.53244 0.00227 0.00000 0.04109 0.04127 1.57371 A14 1.88241 -0.00062 0.00000 -0.00493 -0.00510 1.87730 A15 1.77888 0.00557 0.00000 0.05407 0.05381 1.83268 A16 2.29977 -0.00319 0.00000 -0.06019 -0.06066 2.23911 A17 1.94752 0.00302 0.00000 0.02135 0.01807 1.96559 A18 1.90626 -0.00305 0.00000 -0.00529 -0.00572 1.90054 A19 1.88268 -0.00060 0.00000 -0.00484 -0.00501 1.87767 A20 1.53321 0.00226 0.00000 0.04096 0.04114 1.57435 A21 1.77897 0.00557 0.00000 0.05404 0.05377 1.83274 A22 2.29947 -0.00320 0.00000 -0.06024 -0.06070 2.23877 A23 1.90613 -0.00306 0.00000 -0.00532 -0.00575 1.90038 A24 1.94730 0.00302 0.00000 0.02137 0.01810 1.96540 A25 1.93893 -0.00148 0.00000 -0.01632 -0.01625 1.92268 A26 1.87875 0.00169 0.00000 0.01614 0.01625 1.89500 A27 1.96890 -0.00151 0.00000 -0.01295 -0.01310 1.95580 A28 1.83855 -0.00054 0.00000 -0.00260 -0.00259 1.83595 A29 1.92709 0.00171 0.00000 0.01154 0.01153 1.93862 A30 1.90609 0.00023 0.00000 0.00546 0.00536 1.91146 A31 1.96890 -0.00151 0.00000 -0.01296 -0.01310 1.95580 A32 1.93885 -0.00148 0.00000 -0.01628 -0.01622 1.92263 A33 1.87881 0.00169 0.00000 0.01617 0.01628 1.89509 A34 1.92707 0.00171 0.00000 0.01156 0.01155 1.93862 A35 1.90610 0.00023 0.00000 0.00545 0.00534 1.91145 A36 1.83858 -0.00055 0.00000 -0.00266 -0.00266 1.83592 A37 1.86980 0.00119 0.00000 -0.00166 -0.00109 1.86871 A38 1.86978 0.00119 0.00000 -0.00167 -0.00110 1.86868 A39 1.85876 0.00363 0.00000 0.01671 0.01622 1.87498 A40 1.88611 0.00076 0.00000 0.01489 0.01445 1.90056 A41 1.89744 0.00171 0.00000 0.01474 0.01461 1.91205 A42 1.88610 0.00076 0.00000 0.01488 0.01444 1.90054 A43 1.89738 0.00171 0.00000 0.01473 0.01460 1.91198 A44 2.03079 -0.00764 0.00000 -0.06918 -0.06913 1.96166 A45 2.06028 -0.00029 0.00000 -0.00667 -0.00698 2.05331 A46 2.10989 -0.00012 0.00000 -0.00056 -0.00065 2.10924 A47 2.09694 0.00015 0.00000 0.00163 0.00151 2.09845 A48 2.06021 -0.00030 0.00000 -0.00671 -0.00702 2.05320 A49 2.10991 -0.00011 0.00000 -0.00053 -0.00062 2.10928 A50 2.09698 0.00015 0.00000 0.00163 0.00151 2.09849 D1 -0.82473 -0.00347 0.00000 -0.06290 -0.06307 -0.88779 D2 3.12899 -0.00079 0.00000 -0.01336 -0.01314 3.11585 D3 1.12310 0.00034 0.00000 -0.03007 -0.02969 1.09341 D4 1.21268 -0.00406 0.00000 -0.05784 -0.05833 1.15435 D5 -1.11679 -0.00138 0.00000 -0.00830 -0.00840 -1.12519 D6 -3.12268 -0.00025 0.00000 -0.02501 -0.02495 3.13555 D7 -2.95433 -0.00331 0.00000 -0.05921 -0.05960 -3.01393 D8 0.99939 -0.00063 0.00000 -0.00967 -0.00967 0.98972 D9 -1.00650 0.00050 0.00000 -0.02638 -0.02623 -1.03273 D10 1.18901 0.00059 0.00000 0.00046 0.00067 1.18969 D11 -0.98550 0.00062 0.00000 0.00763 0.00751 -0.97799 D12 -2.99005 0.00109 0.00000 0.01018 0.01014 -2.97990 D13 2.96179 0.00097 0.00000 0.02272 0.02310 2.98489 D14 0.78727 0.00100 0.00000 0.02989 0.02993 0.81721 D15 -1.21727 0.00147 0.00000 0.03244 0.03257 -1.18471 D16 -0.58787 -0.00301 0.00000 -0.05484 -0.05448 -0.64235 D17 -2.76238 -0.00298 0.00000 -0.04767 -0.04764 -2.81003 D18 1.51626 -0.00252 0.00000 -0.04512 -0.04501 1.47124 D19 -1.13620 0.00078 0.00000 0.01764 0.01758 -1.11862 D20 1.81398 -0.00074 0.00000 -0.01515 -0.01526 1.79872 D21 -2.95050 -0.00061 0.00000 -0.01768 -0.01720 -2.96770 D22 -0.00032 -0.00214 0.00000 -0.05048 -0.05004 -0.05035 D23 0.61803 0.00355 0.00000 0.05980 0.05960 0.67763 D24 -2.71498 0.00203 0.00000 0.02700 0.02677 -2.68821 D25 -3.12893 0.00079 0.00000 0.01335 0.01312 -3.11580 D26 0.82473 0.00347 0.00000 0.06295 0.06311 0.88785 D27 -1.12303 -0.00034 0.00000 0.03006 0.02969 -1.09335 D28 1.11680 0.00138 0.00000 0.00832 0.00842 1.12522 D29 -1.21273 0.00406 0.00000 0.05793 0.05841 -1.15432 D30 3.12269 0.00025 0.00000 0.02503 0.02498 -3.13551 D31 -0.99933 0.00063 0.00000 0.00966 0.00966 -0.98967 D32 2.95433 0.00331 0.00000 0.05926 0.05965 3.01398 D33 1.00656 -0.00050 0.00000 0.02637 0.02622 1.03278 D34 0.98588 -0.00062 0.00000 -0.00767 -0.00755 0.97833 D35 2.99040 -0.00108 0.00000 -0.01018 -0.01014 2.98026 D36 -1.18872 -0.00059 0.00000 -0.00045 -0.00066 -1.18938 D37 -0.78706 -0.00100 0.00000 -0.02992 -0.02996 -0.81702 D38 1.21745 -0.00147 0.00000 -0.03243 -0.03255 1.18490 D39 -2.96166 -0.00097 0.00000 -0.02270 -0.02307 -2.98473 D40 2.76336 0.00298 0.00000 0.04761 0.04758 2.81094 D41 -1.51531 0.00251 0.00000 0.04510 0.04499 -1.47032 D42 0.58876 0.00301 0.00000 0.05483 0.05447 0.64323 D43 1.13640 -0.00079 0.00000 -0.01770 -0.01764 1.11876 D44 -1.81372 0.00074 0.00000 0.01516 0.01527 -1.79845 D45 2.95083 0.00061 0.00000 0.01763 0.01715 2.96798 D46 0.00071 0.00214 0.00000 0.05049 0.05005 0.05076 D47 -0.61848 -0.00355 0.00000 -0.05982 -0.05962 -0.67810 D48 2.71459 -0.00202 0.00000 -0.02696 -0.02672 2.68787 D49 -0.00005 0.00000 0.00000 -0.00001 -0.00001 -0.00006 D50 1.80779 0.00092 0.00000 0.02150 0.02054 1.82833 D51 -1.92022 -0.00472 0.00000 -0.05775 -0.05724 -1.97746 D52 -1.80667 -0.00093 0.00000 -0.02171 -0.02075 -1.82742 D53 0.00117 -0.00001 0.00000 -0.00020 -0.00020 0.00097 D54 2.55634 -0.00565 0.00000 -0.07946 -0.07798 2.47836 D55 1.91994 0.00472 0.00000 0.05774 0.05723 1.97717 D56 -2.55540 0.00564 0.00000 0.07925 0.07777 -2.47763 D57 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D58 1.89215 0.00058 0.00000 0.02821 0.02783 1.91998 D59 -2.77885 0.00602 0.00000 0.10012 0.10165 -2.67720 D60 -0.09613 -0.00019 0.00000 0.01012 0.00977 -0.08637 D61 -1.89208 -0.00059 0.00000 -0.02828 -0.02790 -1.91998 D62 0.09650 0.00019 0.00000 -0.01012 -0.00977 0.08673 D63 2.77809 -0.00602 0.00000 -0.10005 -0.10157 2.67651 D64 -0.00053 0.00000 0.00000 0.00002 0.00002 -0.00051 D65 2.18042 -0.00176 0.00000 -0.02219 -0.02219 2.15823 D66 -2.08897 -0.00132 0.00000 -0.01576 -0.01567 -2.10464 D67 -2.18159 0.00176 0.00000 0.02229 0.02228 -2.15931 D68 -0.00064 0.00000 0.00000 0.00007 0.00007 -0.00057 D69 2.01316 0.00044 0.00000 0.00650 0.00659 2.01975 D70 2.08783 0.00132 0.00000 0.01578 0.01569 2.10352 D71 -2.01441 -0.00044 0.00000 -0.00643 -0.00652 -2.02093 D72 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 D73 -0.15243 -0.00084 0.00000 0.01408 0.01372 -0.13871 D74 -2.17527 -0.00393 0.00000 -0.01889 -0.01917 -2.19445 D75 1.88918 0.00395 0.00000 0.04763 0.04773 1.93691 D76 0.15229 0.00084 0.00000 -0.01408 -0.01372 0.13857 D77 2.17514 0.00393 0.00000 0.01890 0.01918 2.19432 D78 -1.88936 -0.00396 0.00000 -0.04764 -0.04774 -1.93710 D79 0.00013 0.00000 0.00000 0.00002 0.00002 0.00015 D80 2.95172 -0.00155 0.00000 -0.03283 -0.03291 2.91881 D81 -2.95152 0.00154 0.00000 0.03280 0.03288 -2.91864 D82 0.00007 0.00000 0.00000 -0.00005 -0.00004 0.00002 Item Value Threshold Converged? Maximum Force 0.015481 0.000450 NO RMS Force 0.003590 0.000300 NO Maximum Displacement 0.282010 0.001800 NO RMS Displacement 0.048271 0.001200 NO Predicted change in Energy=-7.139845D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.036027 1.347064 0.294945 2 6 0 -1.035269 -1.346958 0.295193 3 6 0 0.601523 0.699943 -0.926999 4 1 0 0.283386 1.369328 -1.713360 5 6 0 0.601445 -0.700237 -0.926596 6 1 0 0.283899 -1.369764 -1.713108 7 1 0 -0.885685 -2.422507 0.218427 8 1 0 -0.886692 2.422617 0.217777 9 6 0 -2.133512 -0.777295 -0.584110 10 1 0 -2.044320 -1.172674 -1.605349 11 1 0 -3.102978 -1.144851 -0.216309 12 6 0 -2.133687 0.776650 -0.584569 13 1 0 -2.044001 1.171449 -1.605994 14 1 0 -3.103466 1.144195 -0.217577 15 8 0 1.750053 -1.153640 -0.264213 16 8 0 1.749892 1.153786 -0.264694 17 6 0 2.417466 0.000207 0.257025 18 1 0 3.453386 0.000211 -0.096223 19 1 0 2.349570 0.000473 1.346627 20 6 0 -0.712179 0.697244 1.493132 21 6 0 -0.711864 -0.696754 1.493340 22 1 0 -0.273042 1.244809 2.323205 23 1 0 -0.272511 -1.243910 2.323562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.694023 0.000000 3 C 2.143241 2.891824 0.000000 4 H 2.403047 3.626479 1.080579 0.000000 5 C 2.892216 2.142393 1.400180 2.236796 0.000000 6 H 3.627070 2.402914 2.236636 2.739092 1.080603 7 H 3.773344 1.088611 3.643279 4.413223 2.547322 8 H 1.088609 3.773296 2.548117 2.491544 3.643673 9 C 2.547570 1.517837 3.127335 3.424119 2.757394 10 H 3.313133 2.158846 3.311697 3.448428 2.771998 11 H 3.277699 2.139604 4.199009 4.475458 3.798018 12 C 1.517819 2.547590 2.757629 2.732705 3.127158 13 H 2.158801 3.312767 2.771669 2.338251 3.311068 14 H 2.139658 3.278142 3.798366 3.709288 4.198928 15 O 3.785290 2.847512 2.279074 3.258299 1.401295 16 O 2.848139 3.784747 1.401204 2.072614 2.279132 17 C 3.707030 3.706439 2.277980 3.211107 2.278050 18 H 4.703387 4.702775 3.051710 3.812940 3.051837 19 H 3.792309 3.791862 2.952000 3.937817 2.952029 20 C 1.400999 2.391277 2.753699 3.424097 3.087660 21 C 2.391323 1.401040 3.087684 3.942353 2.753341 22 H 2.169433 3.378029 3.409629 4.076637 3.887047 23 H 3.378075 2.169493 3.886985 4.840948 3.409238 6 7 8 9 10 6 H 0.000000 7 H 2.491389 0.000000 8 H 4.413700 4.845124 0.000000 9 C 2.733044 2.215369 3.526616 0.000000 10 H 2.339029 2.496132 4.194044 1.098730 0.000000 11 H 3.709707 2.595725 4.222225 1.100109 1.746701 12 C 3.424239 3.526601 2.215392 1.553945 2.202235 13 H 3.447950 4.193653 2.496183 2.202241 2.344123 14 H 4.475583 4.222560 2.595762 2.183410 2.900963 15 O 2.072586 2.964807 4.469267 3.914850 4.024459 16 O 3.258119 4.468729 2.965516 4.348784 4.648205 17 C 3.210974 4.096564 4.097203 4.692912 4.975100 18 H 3.812715 4.979568 4.980253 5.661800 5.820471 19 H 3.937832 4.196492 4.196960 4.942742 5.421873 20 C 3.942673 3.374585 2.152649 2.917085 3.856394 21 C 3.424295 2.152636 3.374625 2.518605 3.406437 22 H 4.841280 4.272544 2.489302 4.000342 4.941172 23 H 4.076780 2.489310 4.272583 3.483620 4.310536 11 12 13 14 15 11 H 0.000000 12 C 2.183416 0.000000 13 H 2.901362 1.098735 0.000000 14 H 2.289046 1.100111 1.746686 0.000000 15 O 4.853275 4.348802 4.647716 5.370183 0.000000 16 O 5.369955 3.914937 4.024056 4.853596 2.307426 17 C 5.657783 4.692988 4.974670 5.658148 1.431256 18 H 6.656688 5.661865 5.820006 6.657006 2.064203 19 H 5.786607 4.942829 5.421497 5.787092 2.070315 20 C 3.468634 2.518697 3.406348 2.973977 3.546353 21 C 2.973402 2.917225 3.856247 3.469306 3.059211 22 H 4.490896 3.483723 4.310485 3.804864 4.066965 23 H 3.804248 4.000483 4.941007 4.491629 3.285649 16 17 18 19 20 16 O 0.000000 17 C 1.431290 0.000000 18 H 2.064221 1.094493 0.000000 19 H 2.070290 1.091715 1.816652 0.000000 20 C 3.059441 3.436350 4.512631 3.143448 0.000000 21 C 3.546185 3.436122 4.512403 3.143252 1.393997 22 H 3.285996 3.613442 4.613992 3.062706 1.087056 23 H 4.066710 3.613084 4.613622 3.062386 2.156618 21 22 23 21 C 0.000000 22 H 2.156596 0.000000 23 H 1.087051 2.488720 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.005696 -1.347061 0.269949 2 6 0 1.004990 1.346961 0.269984 3 6 0 -0.663404 -0.700014 -0.908574 4 1 0 -0.366063 -1.369473 -1.702970 5 6 0 -0.663292 0.700166 -0.908294 6 1 0 -0.366524 1.369619 -1.702941 7 1 0 0.853457 2.422507 0.197084 8 1 0 0.854366 -2.422617 0.196827 9 6 0 2.079725 0.777202 -0.637841 10 1 0 1.963720 1.172495 -1.656416 11 1 0 3.058533 1.144771 -0.295689 12 6 0 2.079862 -0.776743 -0.638170 13 1 0 1.963346 -1.171628 -1.656850 14 1 0 3.058949 -1.144275 -0.296770 15 8 0 -1.794080 1.153648 -0.215980 16 8 0 -1.793970 -1.153778 -0.216266 17 6 0 -2.447577 -0.000142 0.322726 18 1 0 -3.492426 -0.000157 -0.003165 19 1 0 -2.351057 -0.000316 1.410165 20 6 0 0.713474 -0.697131 1.476181 21 6 0 0.713188 0.696866 1.476276 22 1 0 0.296304 -1.244617 2.317559 23 1 0 0.295824 1.244103 2.317715 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533644 1.0469504 0.9712304 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 655.4204356257 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= 1.06D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\IRC calcs\endo\E2_endo_IRCTSE_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999914 0.000043 -0.013133 0.000009 Ang= 1.50 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.493996547 A.U. after 13 cycles NFock= 13 Conv=0.20D-08 -V/T= 2.0094 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 0.012190219 -0.002569748 -0.016107442 2 6 0.012193357 0.002561427 -0.016109748 3 6 -0.008142099 0.022758445 0.015423964 4 1 0.001517530 -0.004187249 -0.006187070 5 6 -0.008125052 -0.022744721 0.015417027 6 1 0.001500264 0.004184111 -0.006174817 7 1 -0.001505808 -0.000624408 0.002185787 8 1 -0.001505687 0.000623426 0.002186716 9 6 -0.003630409 -0.002078410 0.000819229 10 1 0.000636772 0.000121067 0.000172215 11 1 0.000844985 0.000804705 0.000075294 12 6 -0.003627253 0.002076139 0.000819267 13 1 0.000633081 -0.000120114 0.000173318 14 1 0.000844172 -0.000803317 0.000077370 15 8 0.000569825 0.008176878 -0.001373378 16 8 0.000572367 -0.008179899 -0.001377149 17 6 -0.008468991 -0.000004042 -0.008915370 18 1 0.002769659 0.000000749 0.002170284 19 1 0.002696914 0.000000540 0.002445995 20 6 -0.001119716 -0.007835292 0.007303490 21 6 -0.001123127 0.007837958 0.007299121 22 1 0.000138292 0.000571732 -0.000161839 23 1 0.000140706 -0.000569976 -0.000162263 ------------------------------------------------------------------- Cartesian Forces: Max 0.022758445 RMS 0.006800622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010236017 RMS 0.002118297 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.89D-03 DEPred=-7.14D-03 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 3.90D-01 DXNew= 5.0454D-01 1.1703D+00 Trust test= 1.24D+00 RLast= 3.90D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00569 0.01045 0.01170 0.02023 0.02118 Eigenvalues --- 0.02147 0.02276 0.02488 0.03178 0.03706 Eigenvalues --- 0.03733 0.03792 0.04236 0.04459 0.04965 Eigenvalues --- 0.05060 0.05574 0.06764 0.06869 0.06895 Eigenvalues --- 0.07222 0.07355 0.08221 0.08289 0.08400 Eigenvalues --- 0.08457 0.09017 0.10339 0.10523 0.10879 Eigenvalues --- 0.11577 0.11801 0.11891 0.13186 0.13344 Eigenvalues --- 0.15189 0.15677 0.16416 0.20029 0.20659 Eigenvalues --- 0.25687 0.28743 0.30454 0.30987 0.32465 Eigenvalues --- 0.32601 0.33060 0.33170 0.33972 0.34632 Eigenvalues --- 0.34902 0.34934 0.35276 0.35278 0.36650 Eigenvalues --- 0.36727 0.36825 0.38288 0.41467 0.41956 Eigenvalues --- 0.42122 0.44594 0.45523 RFO step: Lambda=-1.03977732D-02 EMin= 5.68723844D-03 Quartic linear search produced a step of 0.79275. Iteration 1 RMS(Cart)= 0.04650155 RMS(Int)= 0.00374423 Iteration 2 RMS(Cart)= 0.00425911 RMS(Int)= 0.00209896 Iteration 3 RMS(Cart)= 0.00000847 RMS(Int)= 0.00209895 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00209895 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.05014 -0.01023 0.00118 -0.21529 -0.21443 3.83571 R2 2.05717 0.00025 -0.00091 0.00114 0.00023 2.05740 R3 2.86826 0.00072 0.01159 0.00371 0.01526 2.88352 R4 2.64750 0.00708 0.01895 0.02395 0.04341 2.69092 R5 4.04854 -0.01024 0.00117 -0.21518 -0.21432 3.83421 R6 2.05718 0.00026 -0.00093 0.00115 0.00022 2.05739 R7 2.86830 0.00072 0.01157 0.00371 0.01525 2.88355 R8 2.64758 0.00708 0.01895 0.02396 0.04342 2.69100 R9 2.04200 0.00146 0.01104 0.00647 0.01750 2.05950 R10 2.64596 0.00936 0.00120 0.03863 0.04048 2.68644 R11 2.64789 -0.00412 -0.01528 -0.01352 -0.02828 2.61961 R12 2.04204 0.00146 0.01102 0.00646 0.01748 2.05953 R13 2.64806 -0.00412 -0.01528 -0.01352 -0.02828 2.61979 R14 2.07630 -0.00015 -0.01043 -0.00086 -0.01129 2.06501 R15 2.07890 -0.00099 -0.01674 -0.00502 -0.02176 2.05714 R16 2.93653 0.00059 0.01706 0.00300 0.01997 2.95650 R17 2.07631 -0.00015 -0.01044 -0.00086 -0.01130 2.06501 R18 2.07891 -0.00099 -0.01673 -0.00501 -0.02174 2.05717 R19 2.70468 -0.00386 -0.03264 -0.02176 -0.05576 2.64892 R20 2.70475 -0.00385 -0.03265 -0.02175 -0.05576 2.64899 R21 2.06829 0.00192 -0.00399 0.00889 0.00490 2.07319 R22 2.06304 0.00227 -0.00920 0.01049 0.00129 2.06434 R23 2.63427 -0.00467 -0.02088 -0.01765 -0.03739 2.59688 R24 2.05424 0.00022 0.00155 0.00101 0.00256 2.05680 R25 2.05423 0.00022 0.00156 0.00101 0.00257 2.05680 A1 1.72449 0.00049 0.00964 0.02474 0.03452 1.75901 A2 1.67972 0.00043 0.01401 0.01238 0.02769 1.70741 A3 1.74258 0.00093 0.03214 0.01644 0.04920 1.79178 A4 2.01466 0.00015 -0.00108 -0.00197 -0.00592 2.00874 A5 2.07965 -0.00039 -0.01342 -0.01136 -0.02747 2.05219 A6 2.08109 -0.00066 -0.01075 -0.01265 -0.02721 2.05388 A7 1.72446 0.00049 0.00965 0.02475 0.03454 1.75900 A8 1.68011 0.00043 0.01399 0.01234 0.02762 1.70774 A9 1.74291 0.00093 0.03214 0.01640 0.04916 1.79207 A10 2.01460 0.00014 -0.00110 -0.00198 -0.00596 2.00864 A11 2.07957 -0.00039 -0.01343 -0.01134 -0.02746 2.05211 A12 2.08089 -0.00066 -0.01075 -0.01265 -0.02720 2.05369 A13 1.57371 0.00210 0.03272 0.04974 0.08391 1.65762 A14 1.87730 -0.00025 -0.00405 0.00868 0.00420 1.88150 A15 1.83268 0.00270 0.04266 0.03205 0.07348 1.90616 A16 2.23911 -0.00250 -0.04809 -0.06172 -0.11200 2.12711 A17 1.96559 0.00215 0.01433 0.01903 0.01987 1.98546 A18 1.90054 -0.00217 -0.00453 -0.01222 -0.01824 1.88230 A19 1.87767 -0.00024 -0.00397 0.00871 0.00430 1.88196 A20 1.57435 0.00210 0.03261 0.04958 0.08363 1.65798 A21 1.83274 0.00269 0.04263 0.03197 0.07337 1.90611 A22 2.23877 -0.00250 -0.04812 -0.06170 -0.11200 2.12677 A23 1.90038 -0.00217 -0.00456 -0.01221 -0.01825 1.88213 A24 1.96540 0.00215 0.01435 0.01905 0.01995 1.98535 A25 1.92268 -0.00030 -0.01288 -0.00367 -0.01638 1.90629 A26 1.89500 0.00015 0.01288 0.00316 0.01636 1.91136 A27 1.95580 0.00003 -0.01038 -0.00565 -0.01666 1.93914 A28 1.83595 0.00032 -0.00206 0.00867 0.00659 1.84254 A29 1.93862 0.00004 0.00914 -0.00083 0.00846 1.94708 A30 1.91146 -0.00022 0.00425 -0.00066 0.00338 1.91483 A31 1.95580 0.00003 -0.01039 -0.00564 -0.01666 1.93914 A32 1.92263 -0.00030 -0.01286 -0.00366 -0.01635 1.90628 A33 1.89509 0.00015 0.01291 0.00315 0.01638 1.91147 A34 1.93862 0.00004 0.00916 -0.00083 0.00849 1.94711 A35 1.91145 -0.00022 0.00424 -0.00066 0.00337 1.91481 A36 1.83592 0.00032 -0.00211 0.00865 0.00652 1.84244 A37 1.86871 0.00148 -0.00086 0.01006 0.01131 1.88002 A38 1.86868 0.00148 -0.00088 0.01006 0.01130 1.87998 A39 1.87498 0.00127 0.01286 0.00234 0.01367 1.88865 A40 1.90056 0.00016 0.01146 0.00917 0.01972 1.92028 A41 1.91205 0.00071 0.01159 0.01020 0.02162 1.93368 A42 1.90054 0.00016 0.01145 0.00917 0.01971 1.92025 A43 1.91198 0.00071 0.01157 0.01020 0.02161 1.93359 A44 1.96166 -0.00285 -0.05480 -0.03934 -0.09397 1.86769 A45 2.05331 -0.00013 -0.00553 -0.00614 -0.01270 2.04061 A46 2.10924 -0.00051 -0.00052 -0.00321 -0.00373 2.10551 A47 2.09845 0.00058 0.00120 0.00711 0.00822 2.10667 A48 2.05320 -0.00013 -0.00556 -0.00614 -0.01273 2.04047 A49 2.10928 -0.00050 -0.00049 -0.00320 -0.00370 2.10559 A50 2.09849 0.00058 0.00120 0.00709 0.00820 2.10669 D1 -0.88779 -0.00210 -0.05000 -0.04825 -0.09864 -0.98643 D2 3.11585 -0.00021 -0.01041 -0.00456 -0.01436 3.10150 D3 1.09341 0.00108 -0.02354 -0.00997 -0.03262 1.06078 D4 1.15435 -0.00175 -0.04624 -0.04244 -0.08979 1.06456 D5 -1.12519 0.00014 -0.00666 0.00124 -0.00552 -1.13070 D6 3.13555 0.00143 -0.01978 -0.00416 -0.02378 3.11177 D7 -3.01393 -0.00211 -0.04725 -0.04846 -0.09704 -3.11097 D8 0.98972 -0.00021 -0.00767 -0.00478 -0.01276 0.97696 D9 -1.03273 0.00107 -0.02079 -0.01018 -0.03102 -1.06375 D10 1.18969 0.00006 0.00053 -0.01404 -0.01303 1.17666 D11 -0.97799 0.00021 0.00595 -0.00621 -0.00060 -0.97859 D12 -2.97990 -0.00010 0.00804 -0.01633 -0.00853 -2.98843 D13 2.98489 0.00087 0.01831 0.01981 0.03900 3.02388 D14 0.81721 0.00101 0.02373 0.02764 0.05143 0.86863 D15 -1.18471 0.00071 0.02582 0.01752 0.04350 -1.14121 D16 -0.64235 -0.00113 -0.04319 -0.03758 -0.07957 -0.72192 D17 -2.81003 -0.00098 -0.03777 -0.02975 -0.06714 -2.87717 D18 1.47124 -0.00128 -0.03568 -0.03987 -0.07507 1.39617 D19 -1.11862 0.00027 0.01394 0.01874 0.03240 -1.08622 D20 1.79872 0.00008 -0.01209 0.00845 -0.00390 1.79483 D21 -2.96770 -0.00078 -0.01364 -0.01730 -0.02956 -2.99726 D22 -0.05035 -0.00096 -0.03967 -0.02760 -0.06585 -0.11621 D23 0.67763 0.00115 0.04725 0.03965 0.08600 0.76363 D24 -2.68821 0.00096 0.02122 0.02936 0.04971 -2.63850 D25 -3.11580 0.00021 0.01040 0.00456 0.01434 -3.10146 D26 0.88785 0.00210 0.05003 0.04824 0.09867 0.98652 D27 -1.09335 -0.00108 0.02353 0.00997 0.03262 -1.06072 D28 1.12522 -0.00014 0.00668 -0.00123 0.00554 1.13075 D29 -1.15432 0.00175 0.04631 0.04245 0.08987 -1.06445 D30 -3.13551 -0.00143 0.01981 0.00417 0.02382 -3.11169 D31 -0.98967 0.00021 0.00766 0.00478 0.01276 -0.97691 D32 3.01398 0.00211 0.04729 0.04847 0.09709 3.11107 D33 1.03278 -0.00107 0.02079 0.01019 0.03104 1.06383 D34 0.97833 -0.00020 -0.00599 0.00620 0.00056 0.97889 D35 2.98026 0.00010 -0.00804 0.01634 0.00854 2.98880 D36 -1.18938 -0.00006 -0.00053 0.01405 0.01305 -1.17634 D37 -0.81702 -0.00101 -0.02375 -0.02764 -0.05144 -0.86846 D38 1.18490 -0.00071 -0.02580 -0.01750 -0.04346 1.14145 D39 -2.98473 -0.00087 -0.01829 -0.01979 -0.03895 -3.02369 D40 2.81094 0.00098 0.03772 0.02966 0.06700 2.87794 D41 -1.47032 0.00128 0.03567 0.03980 0.07499 -1.39533 D42 0.64323 0.00113 0.04318 0.03751 0.07949 0.72272 D43 1.11876 -0.00027 -0.01398 -0.01876 -0.03246 1.08630 D44 -1.79845 -0.00008 0.01210 -0.00846 0.00390 -1.79456 D45 2.96798 0.00078 0.01359 0.01727 0.02949 2.99747 D46 0.05076 0.00096 0.03968 0.02758 0.06585 0.11661 D47 -0.67810 -0.00115 -0.04726 -0.03959 -0.08596 -0.76406 D48 2.68787 -0.00096 -0.02118 -0.02928 -0.04960 2.63827 D49 -0.00006 0.00000 -0.00001 0.00000 -0.00001 -0.00007 D50 1.82833 0.00134 0.01628 0.04329 0.05498 1.88331 D51 -1.97746 -0.00195 -0.04537 -0.03570 -0.07887 -2.05633 D52 -1.82742 -0.00135 -0.01645 -0.04355 -0.05540 -1.88282 D53 0.00097 -0.00001 -0.00016 -0.00026 -0.00041 0.00056 D54 2.47836 -0.00330 -0.06182 -0.07925 -0.13426 2.34410 D55 1.97717 0.00195 0.04537 0.03576 0.07893 2.05610 D56 -2.47763 0.00330 0.06166 0.07905 0.13392 -2.34371 D57 -0.00023 0.00000 0.00000 0.00007 0.00006 -0.00016 D58 1.91998 -0.00023 0.02206 0.01319 0.03354 1.95352 D59 -2.67720 0.00405 0.08058 0.08984 0.17489 -2.50232 D60 -0.08637 -0.00031 0.00774 -0.00733 -0.00033 -0.08669 D61 -1.91998 0.00022 -0.02212 -0.01329 -0.03369 -1.95367 D62 0.08673 0.00031 -0.00774 0.00723 0.00023 0.08696 D63 2.67651 -0.00404 -0.08052 -0.08973 -0.17470 2.50181 D64 -0.00051 0.00000 0.00002 0.00003 0.00005 -0.00046 D65 2.15823 -0.00034 -0.01759 -0.00949 -0.02698 2.13125 D66 -2.10464 -0.00006 -0.01242 0.00018 -0.01195 -2.11659 D67 -2.15931 0.00034 0.01766 0.00958 0.02715 -2.13216 D68 -0.00057 0.00000 0.00006 0.00005 0.00011 -0.00046 D69 2.01975 0.00028 0.00522 0.00972 0.01514 2.03489 D70 2.10352 0.00006 0.01244 -0.00011 0.01204 2.11556 D71 -2.02093 -0.00028 -0.00517 -0.00963 -0.01500 -2.03592 D72 -0.00061 0.00000 0.00000 0.00003 0.00003 -0.00058 D73 -0.13871 -0.00072 0.01087 -0.01250 -0.00260 -0.14131 D74 -2.19445 -0.00171 -0.01520 -0.02956 -0.04535 -2.23980 D75 1.93691 0.00126 0.03784 0.00673 0.04475 1.98166 D76 0.13857 0.00072 -0.01088 0.01253 0.00264 0.14121 D77 2.19432 0.00171 0.01520 0.02959 0.04539 2.23971 D78 -1.93710 -0.00126 -0.03785 -0.00670 -0.04472 -1.98182 D79 0.00015 0.00000 0.00001 -0.00003 -0.00001 0.00014 D80 2.91881 -0.00033 -0.02609 -0.01163 -0.03800 2.88082 D81 -2.91864 0.00033 0.02607 0.01157 0.03792 -2.88073 D82 0.00002 0.00000 -0.00004 -0.00003 -0.00007 -0.00005 Item Value Threshold Converged? Maximum Force 0.010236 0.000450 NO RMS Force 0.002118 0.000300 NO Maximum Displacement 0.242019 0.001800 NO RMS Displacement 0.045695 0.001200 NO Predicted change in Energy=-8.092738D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.002607 1.331728 0.278910 2 6 0 -1.001892 -1.331645 0.279191 3 6 0 0.564187 0.710710 -0.852223 4 1 0 0.278897 1.285973 -1.732811 5 6 0 0.564078 -0.710891 -0.851805 6 1 0 0.279127 -1.286320 -1.732410 7 1 0 -0.868808 -2.411354 0.236271 8 1 0 -0.869788 2.411461 0.235630 9 6 0 -2.123113 -0.782597 -0.598194 10 1 0 -2.018548 -1.184440 -1.608989 11 1 0 -3.081584 -1.149771 -0.235495 12 6 0 -2.123293 0.781914 -0.598657 13 1 0 -2.018360 1.183209 -1.609629 14 1 0 -3.082076 1.149064 -0.236722 15 8 0 1.746610 -1.135483 -0.265928 16 8 0 1.746543 1.135660 -0.266473 17 6 0 2.424249 0.000198 0.198758 18 1 0 3.456394 0.000148 -0.173091 19 1 0 2.477641 0.000510 1.289853 20 6 0 -0.762215 0.687325 1.525767 21 6 0 -0.761921 -0.686887 1.525994 22 1 0 -0.354350 1.243286 2.367901 23 1 0 -0.353785 -1.242414 2.368283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.663374 0.000000 3 C 2.029771 2.811391 0.000000 4 H 2.385659 3.541256 1.089840 0.000000 5 C 2.811639 2.028978 1.421601 2.201128 0.000000 6 H 3.541529 2.385289 2.200936 2.572293 1.089854 7 H 3.745715 1.088726 3.603551 4.343355 2.475611 8 H 1.088732 3.745690 2.476340 2.541842 3.603827 9 C 2.548571 1.525908 3.084814 3.366896 2.700084 10 H 3.305661 2.149531 3.291626 3.375874 2.732678 11 H 3.277895 2.150140 4.139250 4.412215 3.723346 12 C 1.525895 2.548586 2.700354 2.703867 3.084560 13 H 2.149509 3.305350 2.732484 2.302852 3.291033 14 H 2.150217 3.278300 3.723738 3.681463 4.139106 15 O 3.733922 2.808896 2.269427 3.188946 1.386331 16 O 2.809576 3.733529 1.386237 2.080078 2.269491 17 C 3.677329 3.676781 2.251494 3.160176 2.251570 18 H 4.675479 4.674885 3.054666 3.765974 3.054787 19 H 3.860865 3.860469 2.958746 3.952642 2.958802 20 C 1.423973 2.384877 2.723000 3.472841 3.060541 21 C 2.384944 1.424014 3.060680 3.949087 2.722642 22 H 2.189052 3.378208 3.390656 4.149538 3.876703 23 H 3.378263 2.189134 3.876729 4.859218 3.390274 6 7 8 9 10 6 H 0.000000 7 H 2.541488 0.000000 8 H 4.343590 4.822815 0.000000 9 C 2.703875 2.218662 3.531018 0.000000 10 H 2.303242 2.496438 4.201520 1.092757 0.000000 11 H 3.681546 2.590469 4.218575 1.088593 1.737163 12 C 3.366691 3.530976 2.218723 1.564511 2.213208 13 H 3.375218 4.201154 2.496558 2.213225 2.367648 14 H 4.412014 4.218868 2.590556 2.186683 2.908513 15 O 2.080103 2.953043 4.435979 3.899960 3.997827 16 O 3.188773 4.435552 2.953805 4.331742 4.621809 17 C 3.160078 4.081815 4.082430 4.682564 4.940624 18 H 3.765834 4.968933 4.969642 5.650160 5.782736 19 H 3.952653 4.257446 4.257858 5.034373 5.479334 20 C 3.949100 3.357971 2.156078 2.919576 3.861161 21 C 3.472795 2.156061 3.358041 2.524713 3.413911 22 H 4.859296 4.262031 2.485335 4.003804 4.947632 23 H 4.149481 2.485386 4.262074 3.484528 4.312016 11 12 13 14 15 11 H 0.000000 12 C 2.186691 0.000000 13 H 2.908863 1.092755 0.000000 14 H 2.298836 1.088605 1.737104 0.000000 15 O 4.828311 4.331659 4.621349 5.341930 0.000000 16 O 5.341813 3.900143 3.997603 4.828730 2.271143 17 C 5.641383 4.682637 4.940299 5.641733 1.401749 18 H 6.638627 5.650236 5.782405 6.638950 2.054663 19 H 5.878334 5.034446 5.479032 5.878780 2.060422 20 C 3.443318 2.524808 3.413870 2.949801 3.581480 21 C 2.949227 2.919735 3.861092 3.443981 3.115277 22 H 4.465669 3.484608 4.311993 3.772722 4.124273 23 H 3.772151 4.003972 4.947548 4.466406 3.370780 16 17 18 19 20 16 O 0.000000 17 C 1.401784 0.000000 18 H 2.054677 1.097085 0.000000 19 H 2.060393 1.092400 1.760159 0.000000 20 C 3.115605 3.519467 4.599456 3.320247 0.000000 21 C 3.581481 3.519279 4.599249 3.320097 1.374212 22 H 3.371240 3.737789 4.745925 3.275188 1.088410 23 H 4.124143 3.737432 4.745525 3.274881 2.144887 21 22 23 21 C 0.000000 22 H 2.144875 0.000000 23 H 1.088409 2.485700 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 0.968242 -1.331719 0.241501 2 6 0 0.967652 1.331655 0.241220 3 6 0 -0.636727 -0.710868 -0.834878 4 1 0 -0.382103 -1.286338 -1.724683 5 6 0 -0.636542 0.710733 -0.834777 6 1 0 -0.382207 1.285955 -1.724842 7 1 0 0.833210 2.411361 0.202692 8 1 0 0.833957 -2.411454 0.203081 9 6 0 2.057819 0.782357 -0.674315 10 1 0 1.918358 1.183984 -1.680975 11 1 0 3.028282 1.149562 -0.345079 12 6 0 2.057914 -0.782153 -0.674439 13 1 0 1.918046 -1.183664 -1.681086 14 1 0 3.028631 -1.149273 -0.345816 15 8 0 -1.798074 1.135514 -0.208426 16 8 0 -1.798126 -1.135629 -0.208472 17 6 0 -2.459278 -0.000030 0.279680 18 1 0 -3.503672 -0.000009 -0.056233 19 1 0 -2.474884 -0.000101 1.371968 20 6 0 0.771165 -0.687030 1.495788 21 6 0 0.770939 0.687182 1.495722 22 1 0 0.392659 -1.242786 2.351653 23 1 0 0.392216 1.242914 2.351506 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9782262 1.0517961 0.9789529 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 658.7533814626 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: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\IRC calcs\endo\E2_endo_IRCTSE_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.000067 -0.004696 0.000014 Ang= 0.54 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.508321100 A.U. after 13 cycles NFock= 13 Conv=0.65D-08 -V/T= 2.0092 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 0.023319212 -0.005763101 -0.026461936 2 6 0.023323680 0.005761491 -0.026468905 3 6 -0.033333268 0.034061536 0.014884913 4 1 0.004908021 -0.002392817 -0.001705121 5 6 -0.033306488 -0.034049219 0.014889007 6 1 0.004903014 0.002382235 -0.001700900 7 1 -0.002105830 -0.001078175 0.001069206 8 1 -0.002106765 0.001068976 0.001067779 9 6 0.003020565 0.004590596 0.002809883 10 1 0.000277739 0.000080955 -0.003728225 11 1 -0.004896574 -0.001349117 0.002946830 12 6 0.003013688 -0.004585997 0.002824550 13 1 0.000283432 -0.000083861 -0.003731646 14 1 -0.004892717 0.001348649 0.002949158 15 8 0.000877692 -0.009005802 -0.002424593 16 8 0.000885304 0.008996497 -0.002429295 17 6 0.015757833 0.000004818 0.007752487 18 1 0.001495205 -0.000001005 -0.004753348 19 1 -0.004114329 -0.000000291 0.005305096 20 6 0.004002538 -0.008088338 0.008167664 21 6 0.004006813 0.008102657 0.008158000 22 1 -0.002658671 0.000390104 0.000291230 23 1 -0.002660096 -0.000390791 0.000288166 ------------------------------------------------------------------- Cartesian Forces: Max 0.034061536 RMS 0.011199676 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027212136 RMS 0.004279389 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.43D-02 DEPred=-8.09D-03 R= 1.77D+00 TightC=F SS= 1.41D+00 RLast= 6.75D-01 DXNew= 8.4853D-01 2.0238D+00 Trust test= 1.77D+00 RLast= 6.75D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -2.33462 0.00018 0.00581 0.01091 0.01180 Eigenvalues --- 0.02127 0.02157 0.02341 0.02520 0.03277 Eigenvalues --- 0.03857 0.03904 0.03915 0.04787 0.04792 Eigenvalues --- 0.04987 0.05137 0.05842 0.06455 0.06505 Eigenvalues --- 0.06849 0.06944 0.06966 0.08102 0.08151 Eigenvalues --- 0.08233 0.08251 0.08722 0.09741 0.10251 Eigenvalues --- 0.10857 0.11819 0.12121 0.12856 0.12998 Eigenvalues --- 0.15005 0.15525 0.16935 0.17873 0.19856 Eigenvalues --- 0.21701 0.25697 0.28675 0.30942 0.31498 Eigenvalues --- 0.32465 0.32888 0.33060 0.33510 0.33979 Eigenvalues --- 0.34704 0.34902 0.34950 0.35277 0.35287 Eigenvalues --- 0.36627 0.36703 0.36825 0.39048 0.41395 Eigenvalues --- 0.41643 0.42185 0.45244 RFO step: Lambda=-2.33555738D+00 EMin=-2.33461993D+00 I= 1 Eig= -2.33D+00 Dot1= -2.81D-02 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 2.81D-02. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -1.14D-02. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.04910213 RMS(Int)= 0.00586852 Iteration 2 RMS(Cart)= 0.00904492 RMS(Int)= 0.00028655 Iteration 3 RMS(Cart)= 0.00001334 RMS(Int)= 0.00028639 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00028639 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.83571 -0.02721 0.00000 -0.24813 -0.24808 3.58763 R2 2.05740 0.00076 0.00000 0.00653 0.00653 2.06393 R3 2.88352 0.00036 0.00000 -0.00499 -0.00495 2.87857 R4 2.69092 0.00908 0.00000 0.02453 0.02440 2.71532 R5 3.83421 -0.02721 0.00000 -0.24807 -0.24801 3.58620 R6 2.05739 0.00077 0.00000 0.00662 0.00662 2.06402 R7 2.88355 0.00036 0.00000 -0.00492 -0.00488 2.87867 R8 2.69100 0.00908 0.00000 0.02457 0.02445 2.71545 R9 2.05950 -0.00117 0.00000 -0.03475 -0.03475 2.02475 R10 2.68644 0.02181 0.00000 0.16003 0.15921 2.84565 R11 2.61961 0.00679 0.00000 0.14427 0.14395 2.76356 R12 2.05953 -0.00117 0.00000 -0.03468 -0.03468 2.02485 R13 2.61979 0.00678 0.00000 0.14418 0.14386 2.76364 R14 2.06501 0.00344 0.00000 0.04773 0.04773 2.11274 R15 2.05714 0.00575 0.00000 0.09084 0.09084 2.14798 R16 2.95650 -0.00233 0.00000 -0.04228 -0.04219 2.91431 R17 2.06501 0.00345 0.00000 0.04778 0.04778 2.11279 R18 2.05717 0.00574 0.00000 0.09077 0.09077 2.14794 R19 2.64892 0.01263 0.00000 0.22053 0.22133 2.87026 R20 2.64899 0.01263 0.00000 0.22049 0.22129 2.87028 R21 2.07319 0.00302 0.00000 0.01259 0.01259 2.08578 R22 2.06434 0.00510 0.00000 0.03497 0.03497 2.09931 R23 2.59688 -0.00450 0.00000 0.00000 -0.00027 2.59661 R24 2.05680 -0.00057 0.00000 -0.01071 -0.01071 2.04609 R25 2.05680 -0.00057 0.00000 -0.01074 -0.01074 2.04605 A1 1.75901 0.00060 0.00000 0.00267 0.00285 1.76186 A2 1.70741 0.00147 0.00000 0.01456 0.01419 1.72160 A3 1.79178 0.00006 0.00000 -0.01400 -0.01393 1.77785 A4 2.00874 0.00043 0.00000 0.00387 0.00388 2.01262 A5 2.05219 -0.00006 0.00000 0.00540 0.00524 2.05743 A6 2.05388 -0.00163 0.00000 -0.01089 -0.01069 2.04319 A7 1.75900 0.00060 0.00000 0.00263 0.00281 1.76180 A8 1.70774 0.00147 0.00000 0.01463 0.01425 1.72199 A9 1.79207 0.00006 0.00000 -0.01400 -0.01393 1.77814 A10 2.00864 0.00043 0.00000 0.00389 0.00390 2.01254 A11 2.05211 -0.00006 0.00000 0.00541 0.00525 2.05736 A12 2.05369 -0.00163 0.00000 -0.01094 -0.01073 2.04296 A13 1.65762 0.00243 0.00000 0.00290 0.00255 1.66017 A14 1.88150 -0.00031 0.00000 0.00125 0.00133 1.88283 A15 1.90616 0.00137 0.00000 -0.02013 -0.01975 1.88641 A16 2.12711 -0.00145 0.00000 0.01826 0.01845 2.14556 A17 1.98546 -0.00007 0.00000 -0.02391 -0.02381 1.96165 A18 1.88230 -0.00114 0.00000 0.01576 0.01512 1.89742 A19 1.88196 -0.00031 0.00000 0.00101 0.00109 1.88306 A20 1.65798 0.00243 0.00000 0.00302 0.00267 1.66065 A21 1.90611 0.00137 0.00000 -0.02007 -0.01969 1.88642 A22 2.12677 -0.00144 0.00000 0.01831 0.01850 2.14526 A23 1.88213 -0.00113 0.00000 0.01586 0.01521 1.89735 A24 1.98535 -0.00007 0.00000 -0.02401 -0.02391 1.96145 A25 1.90629 0.00070 0.00000 0.01494 0.01507 1.92137 A26 1.91136 -0.00069 0.00000 -0.01153 -0.01147 1.89989 A27 1.93914 0.00092 0.00000 0.01154 0.01143 1.95057 A28 1.84254 0.00064 0.00000 0.00395 0.00393 1.84646 A29 1.94708 -0.00135 0.00000 -0.02041 -0.02055 1.92653 A30 1.91483 -0.00023 0.00000 0.00099 0.00114 1.91597 A31 1.93914 0.00092 0.00000 0.01162 0.01150 1.95064 A32 1.90628 0.00069 0.00000 0.01492 0.01506 1.92134 A33 1.91147 -0.00070 0.00000 -0.01162 -0.01156 1.89991 A34 1.94711 -0.00136 0.00000 -0.02048 -0.02062 1.92649 A35 1.91481 -0.00023 0.00000 0.00102 0.00117 1.91598 A36 1.84244 0.00064 0.00000 0.00402 0.00399 1.84643 A37 1.88002 0.00114 0.00000 -0.00615 -0.00585 1.87417 A38 1.87998 0.00114 0.00000 -0.00612 -0.00582 1.87416 A39 1.88865 -0.00010 0.00000 -0.01932 -0.01865 1.87000 A40 1.92028 -0.00119 0.00000 -0.02001 -0.02096 1.89932 A41 1.93368 -0.00082 0.00000 -0.02215 -0.02314 1.91054 A42 1.92025 -0.00119 0.00000 -0.02001 -0.02095 1.89930 A43 1.93359 -0.00081 0.00000 -0.02212 -0.02311 1.91048 A44 1.86769 0.00410 0.00000 0.10360 0.10374 1.97144 A45 2.04061 -0.00018 0.00000 -0.00126 -0.00132 2.03929 A46 2.10551 -0.00006 0.00000 0.00741 0.00733 2.11284 A47 2.10667 0.00055 0.00000 -0.00067 -0.00079 2.10588 A48 2.04047 -0.00017 0.00000 -0.00114 -0.00121 2.03926 A49 2.10559 -0.00007 0.00000 0.00731 0.00723 2.11281 A50 2.10669 0.00055 0.00000 -0.00067 -0.00080 2.10589 D1 -0.98643 -0.00008 0.00000 0.03212 0.03210 -0.95433 D2 3.10150 0.00051 0.00000 0.01022 0.01004 3.11154 D3 1.06078 0.00129 0.00000 0.00162 0.00200 1.06278 D4 1.06456 0.00094 0.00000 0.04104 0.04109 1.10565 D5 -1.13070 0.00153 0.00000 0.01913 0.01904 -1.11167 D6 3.11177 0.00231 0.00000 0.01053 0.01099 3.12276 D7 -3.11097 -0.00027 0.00000 0.03031 0.03037 -3.08059 D8 0.97696 0.00032 0.00000 0.00840 0.00831 0.98527 D9 -1.06375 0.00110 0.00000 -0.00019 0.00027 -1.06348 D10 1.17666 -0.00064 0.00000 -0.01181 -0.01203 1.16463 D11 -0.97859 -0.00003 0.00000 -0.00406 -0.00424 -0.98282 D12 -2.98843 -0.00079 0.00000 -0.01074 -0.01089 -2.99932 D13 3.02388 0.00094 0.00000 -0.00005 -0.00012 3.02377 D14 0.86863 0.00155 0.00000 0.00771 0.00768 0.87631 D15 -1.14121 0.00078 0.00000 0.00102 0.00102 -1.14019 D16 -0.72192 -0.00107 0.00000 -0.00059 -0.00065 -0.72257 D17 -2.87717 -0.00046 0.00000 0.00717 0.00714 -2.87002 D18 1.39617 -0.00123 0.00000 0.00048 0.00049 1.39666 D19 -1.08622 -0.00043 0.00000 -0.00889 -0.00866 -1.09488 D20 1.79483 0.00096 0.00000 0.01396 0.01414 1.80896 D21 -2.99726 -0.00117 0.00000 -0.00552 -0.00543 -3.00269 D22 -0.11621 0.00022 0.00000 0.01733 0.01736 -0.09884 D23 0.76363 0.00074 0.00000 -0.00424 -0.00421 0.75942 D24 -2.63850 0.00213 0.00000 0.01861 0.01858 -2.61992 D25 -3.10146 -0.00051 0.00000 -0.01020 -0.01002 -3.11149 D26 0.98652 0.00008 0.00000 -0.03214 -0.03212 0.95440 D27 -1.06072 -0.00129 0.00000 -0.00159 -0.00196 -1.06268 D28 1.13075 -0.00153 0.00000 -0.01914 -0.01905 1.11170 D29 -1.06445 -0.00095 0.00000 -0.04109 -0.04114 -1.10560 D30 -3.11169 -0.00231 0.00000 -0.01053 -0.01099 -3.12268 D31 -0.97691 -0.00032 0.00000 -0.00839 -0.00830 -0.98521 D32 3.11107 0.00027 0.00000 -0.03033 -0.03040 3.08067 D33 1.06383 -0.00110 0.00000 0.00022 -0.00024 1.06359 D34 0.97889 0.00003 0.00000 0.00405 0.00423 0.98312 D35 2.98880 0.00079 0.00000 0.01071 0.01086 2.99966 D36 -1.17634 0.00064 0.00000 0.01176 0.01197 -1.16436 D37 -0.86846 -0.00155 0.00000 -0.00771 -0.00768 -0.87615 D38 1.14145 -0.00079 0.00000 -0.00105 -0.00105 1.14040 D39 -3.02369 -0.00094 0.00000 0.00000 0.00006 -3.02362 D40 2.87794 0.00046 0.00000 -0.00715 -0.00713 2.87082 D41 -1.39533 0.00122 0.00000 -0.00049 -0.00049 -1.39582 D42 0.72272 0.00107 0.00000 0.00056 0.00062 0.72334 D43 1.08630 0.00043 0.00000 0.00895 0.00872 1.09503 D44 -1.79456 -0.00096 0.00000 -0.01393 -0.01411 -1.80866 D45 2.99747 0.00117 0.00000 0.00554 0.00546 3.00292 D46 0.11661 -0.00022 0.00000 -0.01734 -0.01737 0.09924 D47 -0.76406 -0.00074 0.00000 0.00425 0.00422 -0.75983 D48 2.63827 -0.00213 0.00000 -0.01864 -0.01861 2.61966 D49 -0.00007 0.00000 0.00000 0.00002 0.00002 -0.00005 D50 1.88331 0.00213 0.00000 0.01457 0.01452 1.89783 D51 -2.05633 -0.00085 0.00000 0.01467 0.01456 -2.04177 D52 -1.88282 -0.00213 0.00000 -0.01451 -0.01446 -1.89728 D53 0.00056 0.00000 0.00000 0.00004 0.00004 0.00060 D54 2.34410 -0.00298 0.00000 0.00014 0.00007 2.34417 D55 2.05610 0.00085 0.00000 -0.01462 -0.01451 2.04159 D56 -2.34371 0.00297 0.00000 -0.00008 -0.00001 -2.34372 D57 -0.00016 0.00000 0.00000 0.00002 0.00002 -0.00014 D58 1.95352 -0.00062 0.00000 -0.00126 -0.00154 1.95198 D59 -2.50232 0.00299 0.00000 -0.02018 -0.01974 -2.52205 D60 -0.08669 -0.00037 0.00000 -0.00065 -0.00067 -0.08736 D61 -1.95367 0.00062 0.00000 0.00141 0.00168 -1.95199 D62 0.08696 0.00036 0.00000 0.00061 0.00063 0.08759 D63 2.50181 -0.00299 0.00000 0.02020 0.01976 2.52157 D64 -0.00046 0.00000 0.00000 -0.00002 -0.00002 -0.00048 D65 2.13125 0.00059 0.00000 0.01298 0.01280 2.14405 D66 -2.11659 0.00043 0.00000 0.00629 0.00620 -2.11039 D67 -2.13216 -0.00059 0.00000 -0.01303 -0.01285 -2.14502 D68 -0.00046 0.00000 0.00000 -0.00003 -0.00004 -0.00049 D69 2.03489 -0.00017 0.00000 -0.00672 -0.00663 2.02826 D70 2.11556 -0.00043 0.00000 -0.00629 -0.00620 2.10936 D71 -2.03592 0.00017 0.00000 0.00671 0.00662 -2.02930 D72 -0.00058 0.00000 0.00000 0.00002 0.00002 -0.00055 D73 -0.14131 -0.00063 0.00000 0.00160 0.00147 -0.13984 D74 -2.23980 0.00159 0.00000 0.04971 0.04908 -2.19072 D75 1.98166 -0.00221 0.00000 -0.05202 -0.05137 1.93029 D76 0.14121 0.00064 0.00000 -0.00159 -0.00145 0.13975 D77 2.23971 -0.00159 0.00000 -0.04970 -0.04906 2.19064 D78 -1.98182 0.00222 0.00000 0.05205 0.05140 -1.93042 D79 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D80 2.88082 0.00129 0.00000 0.02416 0.02401 2.90483 D81 -2.88073 -0.00129 0.00000 -0.02414 -0.02398 -2.90471 D82 -0.00005 0.00000 0.00000 0.00002 0.00003 -0.00002 Item Value Threshold Converged? Maximum Force 0.027212 0.000450 NO RMS Force 0.004279 0.000300 NO Maximum Displacement 0.209514 0.001800 NO RMS Displacement 0.055422 0.001200 NO Predicted change in Energy=-4.482610D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.971020 1.335895 0.229263 2 6 0 -0.970276 -1.335791 0.229500 3 6 0 0.482814 0.752797 -0.843416 4 1 0 0.209082 1.335057 -1.700186 5 6 0 0.482818 -0.753056 -0.843035 6 1 0 0.209536 -1.335517 -1.699877 7 1 0 -0.844926 -2.419554 0.177388 8 1 0 -0.845956 2.419625 0.176743 9 6 0 -2.112561 -0.771428 -0.605481 10 1 0 -2.052391 -1.161092 -1.651662 11 1 0 -3.097452 -1.156023 -0.188249 12 6 0 -2.112722 0.770757 -0.605903 13 1 0 -2.052117 1.159826 -1.652308 14 1 0 -3.097901 1.155370 -0.189436 15 8 0 1.721483 -1.222018 -0.222904 16 8 0 1.721321 1.222161 -0.223380 17 6 0 2.463238 0.000211 0.289865 18 1 0 3.483523 0.000206 -0.131176 19 1 0 2.452953 0.000462 1.400722 20 6 0 -0.693313 0.687309 1.481005 21 6 0 -0.693012 -0.686758 1.481184 22 1 0 -0.284141 1.239610 2.317592 23 1 0 -0.283591 -1.238663 2.317884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.671687 0.000000 3 C 1.898494 2.761308 0.000000 4 H 2.261729 3.499715 1.071453 0.000000 5 C 2.761737 1.897734 1.505853 2.273732 0.000000 6 H 3.500248 2.261515 2.273601 2.670574 1.071505 7 H 3.757924 1.092232 3.587303 4.328201 2.362495 8 H 1.092186 3.757844 2.363191 2.410862 3.587687 9 C 2.537859 1.523324 3.019246 3.320495 2.606293 10 H 3.307898 2.177215 3.277728 3.368586 2.692147 11 H 3.302376 2.175249 4.109884 4.407335 3.661893 12 C 1.523275 2.537839 2.606443 2.628053 3.019117 13 H 2.177172 3.307520 2.691813 2.268484 3.277185 14 H 2.175206 3.302754 3.662141 3.640163 4.109846 15 O 3.741250 2.731882 2.412308 3.317884 1.462456 16 O 2.732494 3.740710 1.462411 2.116736 2.412332 17 C 3.685357 3.684775 2.402663 3.289884 2.402694 18 H 4.664434 4.663829 3.174576 3.868538 3.174646 19 H 3.857369 3.856920 3.079547 4.053608 3.079556 20 C 1.436887 2.394975 2.605858 3.369551 2.976424 21 C 2.394936 1.436952 2.976348 3.875903 2.605564 22 H 2.200498 3.385794 3.288947 4.049064 3.814250 23 H 3.385741 2.200526 3.814067 4.797046 3.288556 6 7 8 9 10 6 H 0.000000 7 H 2.410633 0.000000 8 H 4.328609 4.839180 0.000000 9 C 2.628313 2.221734 3.521220 0.000000 10 H 2.269154 2.527276 4.197629 1.118013 0.000000 11 H 3.640523 2.608462 4.241193 1.136665 1.798265 12 C 3.320550 3.521212 2.221711 1.542185 2.197565 13 H 3.368097 4.197268 2.527320 2.197554 2.320918 14 H 4.407390 4.241526 2.608387 2.203756 2.932097 15 O 2.116676 2.860207 4.473593 3.879342 4.035739 16 O 3.317718 4.473067 2.860932 4.338093 4.686234 17 C 3.289744 4.100227 4.100869 4.725993 5.050650 18 H 3.868330 4.968493 4.969184 5.668911 5.857204 19 H 4.053576 4.269547 4.270044 5.046245 5.564565 20 C 3.876206 3.372684 2.173780 2.914722 3.882947 21 C 3.369663 2.173831 3.372622 2.525165 3.447844 22 H 4.797400 4.276030 2.508248 3.991460 4.964378 23 H 4.049068 2.508251 4.275958 3.479871 4.346489 11 12 13 14 15 11 H 0.000000 12 C 2.203772 0.000000 13 H 2.932465 1.118039 0.000000 14 H 2.311394 1.136640 1.798243 0.000000 15 O 4.819512 4.338084 4.685770 5.373971 0.000000 16 O 5.373785 3.879430 4.035413 4.819805 2.444179 17 C 5.699715 4.726050 5.050265 5.700034 1.518874 18 H 6.682018 5.668957 5.856780 6.682286 2.146400 19 H 5.888063 5.046314 5.564241 5.888497 2.160016 20 C 3.458925 2.525246 3.447792 2.965046 3.518534 21 C 2.964548 2.914765 3.882758 3.459465 3.003366 22 H 4.464641 3.479993 4.346517 3.769553 4.066480 23 H 3.768998 3.991493 4.964157 4.465243 3.236696 16 17 18 19 20 16 O 0.000000 17 C 1.518889 0.000000 18 H 2.146399 1.103747 0.000000 19 H 2.159986 1.110905 1.846290 0.000000 20 C 3.003574 3.443070 4.529592 3.221366 0.000000 21 C 3.518311 3.442830 4.529357 3.221155 1.374067 22 H 3.237084 3.632612 4.661317 3.141308 1.082745 23 H 4.066121 3.632180 4.660884 3.140905 2.139534 21 22 23 21 C 0.000000 22 H 2.139544 0.000000 23 H 1.082724 2.478273 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 0.925756 -1.335907 0.238300 2 6 0 0.925064 1.335780 0.238442 3 6 0 -0.510637 -0.752812 -0.857626 4 1 0 -0.223182 -1.335105 -1.709868 5 6 0 -0.510616 0.753041 -0.857292 6 1 0 -0.223584 1.335469 -1.709649 7 1 0 0.800591 2.419544 0.184288 8 1 0 0.801529 -2.419636 0.183810 9 6 0 2.080611 0.771367 -0.578054 10 1 0 2.037272 1.160999 -1.625079 11 1 0 3.058676 1.155955 -0.145057 12 6 0 2.080746 -0.770818 -0.578425 13 1 0 2.036959 -1.159919 -1.625657 14 1 0 3.059096 -1.155439 -0.146165 15 8 0 -1.759078 1.222048 -0.257165 16 8 0 -1.758960 -1.222131 -0.257561 17 6 0 -2.509005 -0.000150 0.243654 18 1 0 -3.522391 -0.000137 -0.193732 19 1 0 -2.516576 -0.000366 1.354533 20 6 0 0.627979 -0.687275 1.485397 21 6 0 0.627704 0.686792 1.485528 22 1 0 0.205401 -1.239541 2.315316 23 1 0 0.204899 1.238732 2.315522 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9416558 1.0777594 0.9793366 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 654.1551084627 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: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\IRC calcs\endo\E2_endo_IRCTSE_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999737 -0.000092 0.022952 -0.000014 Ang= -2.63 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.506361760 A.U. after 12 cycles NFock= 12 Conv=0.85D-08 -V/T= 2.0109 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 0.038727027 -0.011672753 -0.037886427 2 6 0.038705468 0.011641005 -0.037881894 3 6 -0.004691412 0.004436034 0.052309061 4 1 0.008572669 0.000249560 -0.017432362 5 6 -0.004708651 -0.004408212 0.052256213 6 1 0.008565557 -0.000239457 -0.017400469 7 1 -0.004358466 0.001026142 0.003179277 8 1 -0.004347780 -0.001003075 0.003169254 9 6 -0.025929677 -0.017512181 0.001441152 10 1 -0.000732024 0.002519229 0.012006550 11 1 0.018457339 0.007270470 -0.009067943 12 6 -0.025939503 0.017503987 0.001398601 13 1 -0.000738747 -0.002511751 0.012020906 14 1 0.018445563 -0.007269811 -0.009050990 15 8 -0.001094026 0.051286017 -0.001906037 16 8 -0.001105835 -0.051285546 -0.001905190 17 6 -0.044395016 -0.000009989 -0.026015763 18 1 -0.007589881 -0.000001025 0.002334117 19 1 -0.000837064 -0.000003843 -0.012902140 20 6 -0.000572471 -0.022589882 0.012766663 21 6 -0.000576347 0.022580198 0.012751749 22 1 -0.001931677 0.002529366 0.002902267 23 1 -0.001925048 -0.002534483 0.002913403 ------------------------------------------------------------------- Cartesian Forces: Max 0.052309061 RMS 0.019130082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047881759 RMS 0.009032458 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 3 ITU= 0 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.55614. Iteration 1 RMS(Cart)= 0.03086653 RMS(Int)= 0.00022825 Iteration 2 RMS(Cart)= 0.00022255 RMS(Int)= 0.00006970 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00006970 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.58763 -0.02831 0.13797 0.00000 0.13795 3.72559 R2 2.06393 -0.00165 -0.00363 0.00000 -0.00363 2.06030 R3 2.87857 0.00128 0.00275 0.00000 0.00275 2.88132 R4 2.71532 0.01329 -0.01357 0.00000 -0.01354 2.70178 R5 3.58620 -0.02830 0.13793 0.00000 0.13792 3.72411 R6 2.06402 -0.00167 -0.00368 0.00000 -0.00368 2.06033 R7 2.87867 0.00127 0.00272 0.00000 0.00271 2.88137 R8 2.71545 0.01327 -0.01360 0.00000 -0.01357 2.70188 R9 2.02475 0.01188 0.01932 0.00000 0.01932 2.04408 R10 2.84565 -0.01705 -0.08855 0.00000 -0.08834 2.75731 R11 2.76356 -0.03684 -0.08006 0.00000 -0.07998 2.68358 R12 2.02485 0.01186 0.01928 0.00000 0.01928 2.04413 R13 2.76364 -0.03682 -0.08000 0.00000 -0.07993 2.68372 R14 2.11274 -0.01215 -0.02654 0.00000 -0.02654 2.08620 R15 2.14798 -0.02178 -0.05052 0.00000 -0.05052 2.09746 R16 2.91431 0.00102 0.02346 0.00000 0.02344 2.93775 R17 2.11279 -0.01216 -0.02657 0.00000 -0.02657 2.08621 R18 2.14794 -0.02176 -0.05048 0.00000 -0.05048 2.09746 R19 2.87026 -0.04788 -0.12309 0.00000 -0.12330 2.74696 R20 2.87028 -0.04787 -0.12307 0.00000 -0.12327 2.74701 R21 2.08578 -0.00791 -0.00700 0.00000 -0.00700 2.07878 R22 2.09931 -0.01289 -0.01945 0.00000 -0.01945 2.07986 R23 2.59661 -0.01979 0.00015 0.00000 0.00022 2.59683 R24 2.04609 0.00280 0.00595 0.00000 0.00595 2.05205 R25 2.04605 0.00282 0.00597 0.00000 0.00597 2.05203 A1 1.76186 0.00295 -0.00158 0.00000 -0.00163 1.76023 A2 1.72160 0.00195 -0.00789 0.00000 -0.00780 1.71380 A3 1.77785 0.00055 0.00775 0.00000 0.00773 1.78558 A4 2.01262 -0.00242 -0.00216 0.00000 -0.00216 2.01046 A5 2.05743 -0.00169 -0.00291 0.00000 -0.00287 2.05455 A6 2.04319 0.00085 0.00595 0.00000 0.00590 2.04908 A7 1.76180 0.00296 -0.00156 0.00000 -0.00160 1.76020 A8 1.72199 0.00194 -0.00793 0.00000 -0.00784 1.71416 A9 1.77814 0.00055 0.00775 0.00000 0.00773 1.78587 A10 2.01254 -0.00242 -0.00217 0.00000 -0.00217 2.01037 A11 2.05736 -0.00170 -0.00292 0.00000 -0.00288 2.05448 A12 2.04296 0.00085 0.00597 0.00000 0.00592 2.04888 A13 1.66017 0.00503 -0.00142 0.00000 -0.00133 1.65884 A14 1.88283 0.00286 -0.00074 0.00000 -0.00076 1.88207 A15 1.88641 0.00185 0.01098 0.00000 0.01089 1.89731 A16 2.14556 -0.00344 -0.01026 0.00000 -0.01030 2.13525 A17 1.96165 0.00014 0.01324 0.00000 0.01321 1.97486 A18 1.89742 -0.00404 -0.00841 0.00000 -0.00825 1.88916 A19 1.88306 0.00288 -0.00061 0.00000 -0.00063 1.88242 A20 1.66065 0.00503 -0.00149 0.00000 -0.00140 1.65925 A21 1.88642 0.00185 0.01095 0.00000 0.01086 1.89728 A22 2.14526 -0.00344 -0.01029 0.00000 -0.01033 2.13493 A23 1.89735 -0.00405 -0.00846 0.00000 -0.00830 1.88904 A24 1.96145 0.00015 0.01330 0.00000 0.01327 1.97472 A25 1.92137 -0.00014 -0.00838 0.00000 -0.00842 1.91295 A26 1.89989 0.00165 0.00638 0.00000 0.00637 1.90625 A27 1.95057 -0.00314 -0.00636 0.00000 -0.00633 1.94424 A28 1.84646 -0.00105 -0.00218 0.00000 -0.00218 1.84429 A29 1.92653 0.00055 0.01143 0.00000 0.01146 1.93800 A30 1.91597 0.00229 -0.00063 0.00000 -0.00067 1.91530 A31 1.95064 -0.00315 -0.00640 0.00000 -0.00637 1.94427 A32 1.92134 -0.00014 -0.00837 0.00000 -0.00841 1.91293 A33 1.89991 0.00166 0.00643 0.00000 0.00641 1.90632 A34 1.92649 0.00056 0.01147 0.00000 0.01150 1.93799 A35 1.91598 0.00229 -0.00065 0.00000 -0.00069 1.91529 A36 1.84643 -0.00105 -0.00222 0.00000 -0.00221 1.84422 A37 1.87417 -0.00063 0.00325 0.00000 0.00317 1.87734 A38 1.87416 -0.00063 0.00324 0.00000 0.00316 1.87732 A39 1.87000 0.00891 0.01037 0.00000 0.01022 1.88022 A40 1.89932 -0.00361 0.01166 0.00000 0.01189 1.91120 A41 1.91054 -0.00111 0.01287 0.00000 0.01311 1.92365 A42 1.89930 -0.00360 0.01165 0.00000 0.01188 1.91118 A43 1.91048 -0.00111 0.01285 0.00000 0.01309 1.92357 A44 1.97144 0.00097 -0.05770 0.00000 -0.05774 1.91370 A45 2.03929 -0.00145 0.00074 0.00000 0.00075 2.04004 A46 2.11284 0.00022 -0.00407 0.00000 -0.00406 2.10878 A47 2.10588 0.00099 0.00044 0.00000 0.00047 2.10635 A48 2.03926 -0.00146 0.00067 0.00000 0.00069 2.03995 A49 2.11281 0.00023 -0.00402 0.00000 -0.00400 2.10881 A50 2.10589 0.00100 0.00045 0.00000 0.00048 2.10637 D1 -0.95433 -0.00094 -0.01785 0.00000 -0.01785 -0.97218 D2 3.11154 -0.00051 -0.00559 0.00000 -0.00554 3.10600 D3 1.06278 0.00173 -0.00111 0.00000 -0.00120 1.06158 D4 1.10565 -0.00209 -0.02285 0.00000 -0.02287 1.08278 D5 -1.11167 -0.00167 -0.01059 0.00000 -0.01057 -1.12223 D6 3.12276 0.00057 -0.00611 0.00000 -0.00622 3.11654 D7 -3.08059 -0.00038 -0.01689 0.00000 -0.01691 -3.09750 D8 0.98527 0.00004 -0.00462 0.00000 -0.00460 0.98067 D9 -1.06348 0.00228 -0.00015 0.00000 -0.00026 -1.06374 D10 1.16463 -0.00315 0.00669 0.00000 0.00675 1.17138 D11 -0.98282 -0.00158 0.00236 0.00000 0.00240 -0.98042 D12 -2.99932 -0.00118 0.00606 0.00000 0.00610 -2.99323 D13 3.02377 0.00056 0.00006 0.00000 0.00008 3.02385 D14 0.87631 0.00213 -0.00427 0.00000 -0.00426 0.87205 D15 -1.14019 0.00252 -0.00057 0.00000 -0.00057 -1.14076 D16 -0.72257 -0.00521 0.00036 0.00000 0.00038 -0.72219 D17 -2.87002 -0.00364 -0.00397 0.00000 -0.00397 -2.87399 D18 1.39666 -0.00325 -0.00027 0.00000 -0.00027 1.39639 D19 -1.09488 0.00317 0.00481 0.00000 0.00476 -1.09012 D20 1.80896 0.00224 -0.00786 0.00000 -0.00791 1.80106 D21 -3.00269 -0.00003 0.00302 0.00000 0.00300 -2.99969 D22 -0.09884 -0.00096 -0.00966 0.00000 -0.00967 -0.10851 D23 0.75942 0.00611 0.00234 0.00000 0.00234 0.76176 D24 -2.61992 0.00518 -0.01033 0.00000 -0.01033 -2.63025 D25 -3.11149 0.00052 0.00557 0.00000 0.00553 -3.10595 D26 0.95440 0.00094 0.01786 0.00000 0.01786 0.97226 D27 -1.06268 -0.00173 0.00109 0.00000 0.00118 -1.06150 D28 1.11170 0.00167 0.01059 0.00000 0.01057 1.12228 D29 -1.10560 0.00209 0.02288 0.00000 0.02290 -1.08270 D30 -3.12268 -0.00057 0.00611 0.00000 0.00622 -3.11646 D31 -0.98521 -0.00004 0.00462 0.00000 0.00459 -0.98062 D32 3.08067 0.00038 0.01690 0.00000 0.01692 3.09759 D33 1.06359 -0.00229 0.00013 0.00000 0.00024 1.06383 D34 0.98312 0.00158 -0.00235 0.00000 -0.00240 0.98072 D35 2.99966 0.00118 -0.00604 0.00000 -0.00608 2.99358 D36 -1.16436 0.00315 -0.00666 0.00000 -0.00671 -1.17108 D37 -0.87615 -0.00213 0.00427 0.00000 0.00427 -0.87188 D38 1.14040 -0.00253 0.00058 0.00000 0.00058 1.14098 D39 -3.02362 -0.00056 -0.00004 0.00000 -0.00005 -3.02368 D40 2.87082 0.00364 0.00396 0.00000 0.00396 2.87478 D41 -1.39582 0.00324 0.00028 0.00000 0.00028 -1.39555 D42 0.72334 0.00521 -0.00034 0.00000 -0.00036 0.72298 D43 1.09503 -0.00318 -0.00485 0.00000 -0.00480 1.09023 D44 -1.80866 -0.00225 0.00784 0.00000 0.00789 -1.80077 D45 3.00292 0.00004 -0.00303 0.00000 -0.00301 2.99991 D46 0.09924 0.00097 0.00966 0.00000 0.00967 0.10891 D47 -0.75983 -0.00611 -0.00235 0.00000 -0.00234 -0.76218 D48 2.61966 -0.00518 0.01035 0.00000 0.01034 2.63001 D49 -0.00005 0.00000 -0.00001 0.00000 -0.00001 -0.00006 D50 1.89783 0.00697 -0.00808 0.00000 -0.00807 1.88976 D51 -2.04177 -0.00160 -0.00810 0.00000 -0.00807 -2.04984 D52 -1.89728 -0.00698 0.00804 0.00000 0.00803 -1.88925 D53 0.00060 0.00000 -0.00002 0.00000 -0.00002 0.00057 D54 2.34417 -0.00857 -0.00004 0.00000 -0.00002 2.34415 D55 2.04159 0.00159 0.00807 0.00000 0.00804 2.04963 D56 -2.34372 0.00856 0.00001 0.00000 -0.00001 -2.34373 D57 -0.00014 0.00000 -0.00001 0.00000 -0.00001 -0.00015 D58 1.95198 0.00095 0.00085 0.00000 0.00092 1.95290 D59 -2.52205 0.00782 0.01098 0.00000 0.01087 -2.51118 D60 -0.08736 -0.00128 0.00037 0.00000 0.00038 -0.08698 D61 -1.95199 -0.00097 -0.00094 0.00000 -0.00100 -1.95299 D62 0.08759 0.00128 -0.00035 0.00000 -0.00035 0.08723 D63 2.52157 -0.00782 -0.01099 0.00000 -0.01088 2.51069 D64 -0.00048 0.00000 0.00001 0.00000 0.00001 -0.00047 D65 2.14405 -0.00198 -0.00712 0.00000 -0.00708 2.13697 D66 -2.11039 -0.00158 -0.00345 0.00000 -0.00343 -2.11382 D67 -2.14502 0.00199 0.00715 0.00000 0.00711 -2.13791 D68 -0.00049 0.00000 0.00002 0.00000 0.00002 -0.00047 D69 2.02826 0.00040 0.00369 0.00000 0.00367 2.03193 D70 2.10936 0.00158 0.00345 0.00000 0.00342 2.11278 D71 -2.02930 -0.00041 -0.00368 0.00000 -0.00366 -2.03296 D72 -0.00055 0.00000 -0.00001 0.00000 -0.00001 -0.00057 D73 -0.13984 -0.00309 -0.00082 0.00000 -0.00079 -0.14063 D74 -2.19072 -0.00180 -0.02730 0.00000 -0.02714 -2.21786 D75 1.93029 0.00007 0.02857 0.00000 0.02841 1.95871 D76 0.13975 0.00309 0.00081 0.00000 0.00078 0.14053 D77 2.19064 0.00180 0.02729 0.00000 0.02714 2.21778 D78 -1.93042 -0.00007 -0.02859 0.00000 -0.02843 -1.95885 D79 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D80 2.90483 -0.00104 -0.01335 0.00000 -0.01331 2.89151 D81 -2.90471 0.00103 0.01334 0.00000 0.01330 -2.89141 D82 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00003 Item Value Threshold Converged? Maximum Force 0.047882 0.000450 NO RMS Force 0.009032 0.000300 NO Maximum Displacement 0.116127 0.001800 NO RMS Displacement 0.030843 0.001200 NO Predicted change in Energy=-4.654674D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.988490 1.333627 0.256993 2 6 0 -0.987761 -1.333534 0.257254 3 6 0 0.528009 0.729445 -0.848445 4 1 0 0.247888 1.307868 -1.718495 5 6 0 0.527949 -0.729661 -0.848043 6 1 0 0.248218 -1.308266 -1.718136 7 1 0 -0.858086 -2.415053 0.210190 8 1 0 -0.859088 2.415145 0.209547 9 6 0 -2.118565 -0.777634 -0.601315 10 1 0 -2.033419 -1.174247 -1.628053 11 1 0 -3.089095 -1.152489 -0.214664 12 6 0 -2.118736 0.776956 -0.601759 13 1 0 -2.033193 1.173001 -1.628694 14 1 0 -3.089569 1.151805 -0.215873 15 8 0 1.735492 -1.173913 -0.246928 16 8 0 1.735384 1.174074 -0.247443 17 6 0 2.441473 0.000204 0.238950 18 1 0 3.468668 0.000174 -0.154704 19 1 0 2.466856 0.000489 1.339271 20 6 0 -0.731565 0.687335 1.506152 21 6 0 -0.731267 -0.686848 1.506357 22 1 0 -0.323136 1.241701 2.345815 23 1 0 -0.322577 -1.240796 2.346156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.667161 0.000000 3 C 1.971496 2.788550 0.000000 4 H 2.330632 3.522417 1.081679 0.000000 5 C 2.788879 1.970717 1.459106 2.233304 0.000000 6 H 3.522808 2.330332 2.233139 2.616134 1.081709 7 H 3.751239 1.090282 3.595808 4.336260 2.425180 8 H 1.090265 3.751190 2.425895 2.483708 3.596133 9 C 2.543852 1.524757 3.055603 3.346268 2.658423 10 H 3.306767 2.161749 3.285231 3.372453 2.714164 11 H 3.288734 2.161270 4.126353 4.410252 3.696345 12 C 1.524728 2.543851 2.658641 2.670183 3.055404 13 H 2.161718 3.306425 2.713906 2.286829 3.284660 14 H 2.161294 3.289127 3.696674 3.663447 4.126256 15 O 3.736545 2.774128 2.332940 3.246184 1.420161 16 O 2.774779 3.736086 1.420089 2.096316 2.332986 17 C 3.680080 3.679516 2.318527 3.217670 2.318583 18 H 4.670529 4.669930 3.108149 3.811683 3.108247 19 H 3.858497 3.858077 3.012740 3.997874 3.012776 20 C 1.429721 2.389413 2.670659 3.426768 3.022662 21 C 2.389433 1.429773 3.022706 3.916288 2.670329 22 H 2.194157 3.381663 3.345168 4.104761 3.848550 23 H 3.381670 2.194215 3.848483 4.831409 3.344781 6 7 8 9 10 6 H 0.000000 7 H 2.483410 0.000000 8 H 4.336574 4.830198 0.000000 9 C 2.670303 2.220020 3.526700 0.000000 10 H 2.287344 2.510009 4.199948 1.103967 0.000000 11 H 3.663653 2.598456 4.228582 1.109930 1.764254 12 C 3.346180 3.526673 2.220044 1.554590 2.206298 13 H 3.371872 4.199584 2.510095 2.206303 2.347248 14 H 4.410165 4.228891 2.598472 2.194117 2.918942 15 O 2.096303 2.911362 4.452139 3.890550 4.014000 16 O 3.246015 4.451668 2.912109 4.334433 4.650223 17 C 3.217553 4.089179 4.089806 4.701598 4.988958 18 H 3.811513 4.968628 4.969329 5.658764 5.815753 19 H 3.997866 4.262031 4.262480 5.039586 5.517019 20 C 3.916430 3.364571 2.163971 2.917416 3.870859 21 C 3.426792 2.163984 3.364582 2.524900 3.428948 22 H 4.831611 4.268362 2.495567 3.998356 4.955149 23 H 4.104732 2.495597 4.268354 3.482481 4.327326 11 12 13 14 15 11 H 0.000000 12 C 2.194128 0.000000 13 H 2.919300 1.103977 0.000000 14 H 2.304294 1.109926 1.764211 0.000000 15 O 4.824742 4.334382 4.649760 5.356411 0.000000 16 O 5.356264 3.890692 4.013730 4.825107 2.347987 17 C 5.667597 4.701665 4.988606 5.667934 1.453629 18 H 6.658564 5.658828 5.815380 6.658863 2.095443 19 H 5.883253 5.039658 5.516706 5.883694 2.104789 20 C 3.450233 2.524988 3.428902 2.956566 3.553013 21 C 2.956026 2.917524 3.870736 3.450841 3.065312 22 H 4.465280 3.482579 4.327325 3.771402 4.098225 23 H 3.770838 3.998464 4.955004 4.465957 3.311224 16 17 18 19 20 16 O 0.000000 17 C 1.453655 0.000000 18 H 2.095451 1.100042 0.000000 19 H 2.104760 1.100613 1.798774 0.000000 20 C 3.065590 3.485129 4.568653 3.275592 0.000000 21 C 3.552916 3.484917 4.568433 3.275415 1.374183 22 H 3.311655 3.690970 4.708690 3.215244 1.085896 23 H 4.097994 3.690579 4.708274 3.214894 2.142561 21 22 23 21 C 0.000000 22 H 2.142559 0.000000 23 H 1.085886 2.482497 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 0.948965 -1.333629 0.240566 2 6 0 0.948329 1.333532 0.240505 3 6 0 -0.580864 -0.729531 -0.846395 4 1 0 -0.311380 -1.308072 -1.719721 5 6 0 -0.580751 0.729575 -0.846175 6 1 0 -0.311617 1.308062 -1.719682 7 1 0 0.818126 2.415049 0.194889 8 1 0 0.818958 -2.415149 0.194834 9 6 0 2.068573 0.777485 -0.631703 10 1 0 1.970943 1.173974 -1.657377 11 1 0 3.043753 1.152354 -0.256948 12 6 0 2.068687 -0.777104 -0.631956 13 1 0 1.970630 -1.173274 -1.657725 14 1 0 3.044135 -1.151940 -0.257876 15 8 0 -1.780868 1.173943 -0.230453 16 8 0 -1.780845 -1.174043 -0.230678 17 6 0 -2.480919 -0.000088 0.264133 18 1 0 -3.512832 -0.000071 -0.116982 19 1 0 -2.492899 -0.000236 1.364681 20 6 0 0.707294 -0.687174 1.492681 21 6 0 0.707045 0.687009 1.492720 22 1 0 0.309103 -1.241421 2.337325 23 1 0 0.308632 1.241075 2.337365 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9614493 1.0634482 0.9796979 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 656.5162436954 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 Lowest energy guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\IRC calcs\endo\E2_endo_IRCTSE_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999948 -0.000047 0.010191 -0.000007 Ang= -1.17 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999919 0.000045 -0.012764 0.000007 Ang= 1.46 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.514295984 A.U. after 10 cycles NFock= 10 Conv=0.28D-08 -V/T= 2.0101 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 0.030639462 -0.008515084 -0.032202880 2 6 0.030634882 0.008501856 -0.032206799 3 6 -0.018752736 0.019164488 0.033271463 4 1 0.006555369 -0.001400522 -0.008478423 5 6 -0.018748593 -0.019145458 0.033248371 6 1 0.006549148 0.001398522 -0.008462860 7 1 -0.003060641 -0.000098955 0.001949787 8 1 -0.003056475 0.000104345 0.001944785 9 6 -0.010617576 -0.005576487 0.002150136 10 1 -0.000362996 0.001341545 0.003494244 11 1 0.006416846 0.002785365 -0.002552683 12 6 -0.010623633 0.005574802 0.002137364 13 1 -0.000363072 -0.001340166 0.003499292 14 1 0.006412867 -0.002784496 -0.002542719 15 8 0.000334379 0.023038828 -0.001711529 16 8 0.000328314 -0.023042550 -0.001712413 17 6 -0.015858241 -0.000003831 -0.010412778 18 1 -0.003001559 -0.000000924 -0.001548398 19 1 -0.002881565 -0.000002325 -0.003329849 20 6 0.002111943 -0.014971888 0.010280335 21 6 0.002112267 0.014975533 0.010268458 22 1 -0.002385226 0.001337585 0.001456956 23 1 -0.002383164 -0.001340185 0.001460142 ------------------------------------------------------------------- Cartesian Forces: Max 0.033271463 RMS 0.012387286 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028476693 RMS 0.004970338 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 3 5 ITU= 0 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00016 0.00577 0.01121 0.01180 0.02115 Eigenvalues --- 0.02154 0.02329 0.02517 0.03268 0.03875 Eigenvalues --- 0.03905 0.03908 0.04563 0.04752 0.04991 Eigenvalues --- 0.05139 0.05748 0.06445 0.06488 0.06882 Eigenvalues --- 0.06979 0.07081 0.08096 0.08138 0.08273 Eigenvalues --- 0.08274 0.08475 0.09660 0.09809 0.10218 Eigenvalues --- 0.10921 0.11687 0.12000 0.12808 0.12999 Eigenvalues --- 0.15050 0.15586 0.16854 0.19825 0.20321 Eigenvalues --- 0.25430 0.28668 0.30935 0.31169 0.32465 Eigenvalues --- 0.32705 0.33060 0.33154 0.33960 0.34691 Eigenvalues --- 0.34902 0.34946 0.35277 0.35284 0.36647 Eigenvalues --- 0.36707 0.36825 0.37607 0.41471 0.41632 Eigenvalues --- 0.41900 0.44554 0.48951 RFO step: Lambda=-3.87306503D-02 EMin= 1.58452770D-04 Quartic linear search produced a step of -0.00120. Iteration 1 RMS(Cart)= 0.04062193 RMS(Int)= 0.02949034 Iteration 2 RMS(Cart)= 0.03782346 RMS(Int)= 0.00655315 Iteration 3 RMS(Cart)= 0.01023747 RMS(Int)= 0.00197999 Iteration 4 RMS(Cart)= 0.00001560 RMS(Int)= 0.00197994 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00197994 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.72559 -0.02848 0.00013 -0.46164 -0.46179 3.26380 R2 2.06030 -0.00034 0.00000 0.00305 0.00304 2.06335 R3 2.88132 0.00073 0.00000 0.01672 0.01668 2.89800 R4 2.70178 0.01098 -0.00001 0.08984 0.09026 2.79204 R5 3.72411 -0.02848 0.00013 -0.46157 -0.46171 3.26240 R6 2.06033 -0.00035 0.00000 0.00306 0.00306 2.06339 R7 2.88137 0.00073 0.00000 0.01675 0.01671 2.89808 R8 2.70188 0.01097 -0.00001 0.08986 0.09028 2.79216 R9 2.04408 0.00437 0.00002 0.01396 0.01398 2.05806 R10 2.75731 0.00134 -0.00009 0.14952 0.15043 2.90774 R11 2.68358 -0.01568 -0.00008 0.01265 0.01311 2.69669 R12 2.04413 0.00437 0.00002 0.01396 0.01398 2.05811 R13 2.68372 -0.01567 -0.00008 0.01262 0.01308 2.69679 R14 2.08620 -0.00376 -0.00003 0.00144 0.00141 2.08761 R15 2.09746 -0.00744 -0.00005 0.00105 0.00100 2.09846 R16 2.93775 -0.00106 0.00002 -0.00375 -0.00384 2.93390 R17 2.08621 -0.00376 -0.00003 0.00144 0.00141 2.08763 R18 2.09746 -0.00743 -0.00005 0.00105 0.00100 2.09846 R19 2.74696 -0.01933 -0.00012 -0.00227 -0.00391 2.74304 R20 2.74701 -0.01933 -0.00012 -0.00229 -0.00393 2.74308 R21 2.07878 -0.00225 -0.00001 0.00953 0.00953 2.08830 R22 2.07986 -0.00339 -0.00002 0.01391 0.01389 2.09374 R23 2.59683 -0.01192 0.00000 -0.06679 -0.06579 2.53103 R24 2.05205 0.00091 0.00001 -0.00019 -0.00018 2.05186 R25 2.05203 0.00092 0.00001 -0.00019 -0.00018 2.05184 A1 1.76023 0.00184 0.00000 0.03675 0.03704 1.79727 A2 1.71380 0.00157 -0.00001 0.04366 0.04488 1.75867 A3 1.78558 0.00010 0.00001 0.04176 0.04246 1.82804 A4 2.01046 -0.00085 0.00000 -0.01587 -0.01883 1.99163 A5 2.05455 -0.00089 0.00000 -0.02380 -0.02617 2.02838 A6 2.04908 -0.00034 0.00001 -0.03368 -0.03710 2.01199 A7 1.76020 0.00184 0.00000 0.03679 0.03708 1.79728 A8 1.71416 0.00157 -0.00001 0.04363 0.04485 1.75900 A9 1.78587 0.00010 0.00001 0.04171 0.04241 1.82828 A10 2.01037 -0.00085 0.00000 -0.01591 -0.01887 1.99150 A11 2.05448 -0.00090 0.00000 -0.02380 -0.02617 2.02831 A12 2.04888 -0.00034 0.00001 -0.03369 -0.03711 2.01177 A13 1.65884 0.00338 0.00000 0.10800 0.10981 1.76865 A14 1.88207 0.00143 0.00000 0.00817 0.00813 1.89020 A15 1.89731 0.00181 0.00001 0.06821 0.06704 1.96435 A16 2.13525 -0.00224 -0.00001 -0.11772 -0.12059 2.01467 A17 1.97486 0.00022 0.00001 0.00469 -0.00879 1.96608 A18 1.88916 -0.00295 -0.00001 -0.02765 -0.02860 1.86056 A19 1.88242 0.00144 0.00000 0.00822 0.00818 1.89060 A20 1.65925 0.00338 0.00000 0.10776 0.10956 1.76881 A21 1.89728 0.00181 0.00001 0.06811 0.06694 1.96422 A22 2.13493 -0.00224 -0.00001 -0.11768 -0.12053 2.01440 A23 1.88904 -0.00295 -0.00001 -0.02762 -0.02857 1.86048 A24 1.97472 0.00022 0.00001 0.00473 -0.00870 1.96602 A25 1.91295 0.00038 -0.00001 -0.01168 -0.01153 1.90141 A26 1.90625 0.00041 0.00001 0.01559 0.01598 1.92223 A27 1.94424 -0.00101 -0.00001 -0.01562 -0.01670 1.92755 A28 1.84429 -0.00014 0.00000 0.00627 0.00616 1.85044 A29 1.93800 -0.00059 0.00001 -0.00139 -0.00120 1.93680 A30 1.91530 0.00103 0.00000 0.00841 0.00860 1.92391 A31 1.94427 -0.00101 -0.00001 -0.01559 -0.01667 1.92760 A32 1.91293 0.00038 -0.00001 -0.01167 -0.01153 1.90140 A33 1.90632 0.00041 0.00001 0.01559 0.01598 1.92230 A34 1.93799 -0.00059 0.00001 -0.00139 -0.00119 1.93680 A35 1.91529 0.00103 0.00000 0.00841 0.00860 1.92389 A36 1.84422 -0.00014 0.00000 0.00623 0.00612 1.85034 A37 1.87734 0.00044 0.00000 0.01911 0.02057 1.89791 A38 1.87732 0.00044 0.00000 0.01911 0.02057 1.89789 A39 1.88022 0.00476 0.00001 0.01250 0.01109 1.89131 A40 1.91120 -0.00260 0.00001 0.00483 0.00509 1.91629 A41 1.92365 -0.00115 0.00001 0.01831 0.01821 1.94186 A42 1.91118 -0.00260 0.00001 0.00483 0.00509 1.91628 A43 1.92357 -0.00115 0.00001 0.01832 0.01822 1.94179 A44 1.91370 0.00271 -0.00006 -0.05739 -0.05741 1.85629 A45 2.04004 -0.00082 0.00000 -0.01863 -0.01955 2.02049 A46 2.10878 0.00012 0.00000 0.00006 0.00042 2.10920 A47 2.10635 0.00073 0.00000 0.01434 0.01474 2.12109 A48 2.03995 -0.00082 0.00000 -0.01861 -0.01954 2.02041 A49 2.10881 0.00012 0.00000 0.00006 0.00043 2.10924 A50 2.10637 0.00073 0.00000 0.01431 0.01471 2.12108 D1 -0.97218 -0.00045 -0.00002 -0.07890 -0.07994 -1.05211 D2 3.10600 -0.00004 -0.00001 -0.00167 -0.00152 3.10448 D3 1.06158 0.00171 0.00000 -0.00990 -0.00948 1.05210 D4 1.08278 -0.00040 -0.00002 -0.07314 -0.07419 1.00859 D5 -1.12223 0.00001 -0.00001 0.00408 0.00423 -1.11800 D6 3.11654 0.00175 -0.00001 -0.00414 -0.00373 3.11281 D7 -3.09750 -0.00021 -0.00002 -0.08193 -0.08331 3.10238 D8 0.98067 0.00021 0.00000 -0.00470 -0.00489 0.97579 D9 -1.06374 0.00195 0.00000 -0.01293 -0.01285 -1.07659 D10 1.17138 -0.00204 0.00001 -0.02536 -0.02534 1.14604 D11 -0.98042 -0.00087 0.00000 -0.00474 -0.00499 -0.98541 D12 -2.99323 -0.00114 0.00001 -0.01444 -0.01477 -3.00800 D13 3.02385 0.00064 0.00000 0.03524 0.03514 3.05898 D14 0.87205 0.00182 0.00000 0.05587 0.05548 0.92753 D15 -1.14076 0.00155 0.00000 0.04617 0.04570 -1.09506 D16 -0.72219 -0.00298 0.00000 -0.08934 -0.08823 -0.81043 D17 -2.87399 -0.00180 0.00000 -0.06872 -0.06789 -2.94188 D18 1.39639 -0.00207 0.00000 -0.07842 -0.07767 1.31872 D19 -1.09012 0.00141 0.00000 0.02918 0.02891 -1.06121 D20 1.80106 0.00166 -0.00001 0.01262 0.01260 1.81366 D21 -2.99969 -0.00049 0.00000 -0.03162 -0.03117 -3.03086 D22 -0.10851 -0.00024 -0.00001 -0.04818 -0.04748 -0.15599 D23 0.76176 0.00321 0.00000 0.09352 0.09242 0.85418 D24 -2.63025 0.00346 -0.00001 0.07696 0.07611 -2.55414 D25 -3.10595 0.00004 0.00001 0.00165 0.00149 -3.10446 D26 0.97226 0.00045 0.00002 0.07888 0.07992 1.05218 D27 -1.06150 -0.00171 0.00000 0.00992 0.00950 -1.05200 D28 1.12228 -0.00001 0.00001 -0.00408 -0.00424 1.11804 D29 -1.08270 0.00040 0.00002 0.07314 0.07419 -1.00851 D30 -3.11646 -0.00175 0.00001 0.00418 0.00377 -3.11269 D31 -0.98062 -0.00021 0.00000 0.00470 0.00489 -0.97573 D32 3.09759 0.00020 0.00002 0.08193 0.08331 -3.10228 D33 1.06383 -0.00195 0.00000 0.01296 0.01290 1.07673 D34 0.98072 0.00087 0.00000 0.00475 0.00501 0.98573 D35 2.99358 0.00114 -0.00001 0.01450 0.01482 3.00841 D36 -1.17108 0.00205 -0.00001 0.02541 0.02538 -1.14570 D37 -0.87188 -0.00182 0.00000 -0.05587 -0.05548 -0.92736 D38 1.14098 -0.00155 0.00000 -0.04613 -0.04566 1.09532 D39 -3.02368 -0.00065 0.00000 -0.03522 -0.03511 -3.05879 D40 2.87478 0.00180 0.00000 0.06863 0.06781 2.94258 D41 -1.39555 0.00207 0.00000 0.07838 0.07762 -1.31792 D42 0.72298 0.00298 0.00000 0.08928 0.08818 0.81116 D43 1.09023 -0.00141 0.00000 -0.02922 -0.02895 1.06128 D44 -1.80077 -0.00167 0.00001 -0.01264 -0.01262 -1.81339 D45 2.99991 0.00049 0.00000 0.03160 0.03116 3.03106 D46 0.10891 0.00024 0.00001 0.04818 0.04749 0.15639 D47 -0.76218 -0.00320 0.00000 -0.09347 -0.09237 -0.85454 D48 2.63001 -0.00346 0.00001 -0.07689 -0.07604 2.55397 D49 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D50 1.88976 0.00428 -0.00001 0.08238 0.07815 1.96791 D51 -2.04984 -0.00133 -0.00001 -0.07008 -0.06798 -2.11782 D52 -1.88925 -0.00429 0.00001 -0.08270 -0.07846 -1.96771 D53 0.00057 0.00000 0.00000 -0.00033 -0.00032 0.00026 D54 2.34415 -0.00562 0.00000 -0.15279 -0.14644 2.19771 D55 2.04963 0.00133 0.00001 0.07016 0.06805 2.11768 D56 -2.34373 0.00561 0.00000 0.15254 0.14620 -2.19753 D57 -0.00015 0.00000 0.00000 0.00008 0.00007 -0.00008 D58 1.95290 0.00026 0.00000 0.01502 0.01371 1.96661 D59 -2.51118 0.00530 0.00001 0.18056 0.18114 -2.33004 D60 -0.08698 -0.00081 0.00000 -0.01646 -0.01625 -0.10323 D61 -1.95299 -0.00026 0.00000 -0.01517 -0.01385 -1.96684 D62 0.08723 0.00081 0.00000 0.01634 0.01613 0.10337 D63 2.51069 -0.00530 -0.00001 -0.18038 -0.18096 2.32973 D64 -0.00047 0.00000 0.00000 0.00002 0.00002 -0.00044 D65 2.13697 -0.00064 -0.00001 -0.02696 -0.02692 2.11006 D66 -2.11382 -0.00054 0.00000 -0.01504 -0.01484 -2.12865 D67 -2.13791 0.00064 0.00001 0.02703 0.02699 -2.11092 D68 -0.00047 0.00000 0.00000 0.00005 0.00005 -0.00042 D69 2.03193 0.00010 0.00000 0.01197 0.01213 2.04406 D70 2.11278 0.00054 0.00000 0.01507 0.01486 2.12765 D71 -2.03296 -0.00010 0.00000 -0.01191 -0.01207 -2.04504 D72 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00056 D73 -0.14063 -0.00191 0.00000 -0.02905 -0.02907 -0.16970 D74 -2.21786 -0.00009 -0.00003 -0.04484 -0.04474 -2.26261 D75 1.95871 -0.00106 0.00003 0.01160 0.01170 1.97041 D76 0.14053 0.00191 0.00000 0.02909 0.02911 0.16964 D77 2.21778 0.00009 0.00003 0.04488 0.04478 2.26256 D78 -1.95885 0.00106 -0.00003 -0.01155 -0.01166 -1.97051 D79 0.00014 0.00000 0.00000 -0.00002 -0.00002 0.00012 D80 2.89151 0.00016 -0.00001 -0.01873 -0.01869 2.87282 D81 -2.89141 -0.00016 0.00001 0.01868 0.01864 -2.87278 D82 -0.00003 0.00000 0.00000 -0.00004 -0.00004 -0.00007 Item Value Threshold Converged? Maximum Force 0.028477 0.000450 NO RMS Force 0.004970 0.000300 NO Maximum Displacement 0.198640 0.001800 NO RMS Displacement 0.050008 0.001200 NO Predicted change in Energy=-3.522071D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.908862 1.311930 0.199810 2 6 0 -0.908157 -1.311852 0.200066 3 6 0 0.422893 0.769298 -0.756720 4 1 0 0.202441 1.236735 -1.715362 5 6 0 0.422836 -0.769412 -0.756300 6 1 0 0.202565 -1.237110 -1.714890 7 1 0 -0.802701 -2.398317 0.173212 8 1 0 -0.803685 2.398387 0.172598 9 6 0 -2.088051 -0.776631 -0.620490 10 1 0 -2.017997 -1.172278 -1.649543 11 1 0 -3.045294 -1.160634 -0.208974 12 6 0 -2.088218 0.775924 -0.620927 13 1 0 -2.017817 1.171008 -1.650183 14 1 0 -3.045780 1.159936 -0.210165 15 8 0 1.682040 -1.176952 -0.222558 16 8 0 1.682002 1.177140 -0.223130 17 6 0 2.397874 0.000205 0.234499 18 1 0 3.421998 0.000129 -0.180685 19 1 0 2.508117 0.000515 1.336963 20 6 0 -0.712623 0.669918 1.515968 21 6 0 -0.712335 -0.669448 1.516164 22 1 0 -0.338224 1.237928 2.362225 23 1 0 -0.337633 -1.237035 2.362556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.623781 0.000000 3 C 1.727128 2.649210 0.000000 4 H 2.215522 3.376031 1.089078 0.000000 5 C 2.649444 1.726389 1.538710 2.234502 0.000000 6 H 3.376233 2.215027 2.234347 2.473845 1.089107 7 H 3.711860 1.091902 3.521454 4.217893 2.240372 8 H 1.091876 3.711811 2.240995 2.434362 3.521670 9 C 2.534850 1.533598 2.951829 3.240177 2.514568 10 H 3.289617 2.161545 3.244194 3.276892 2.630181 11 H 3.293178 2.181178 4.006617 4.308639 3.532782 12 C 1.533556 2.534834 2.514789 2.580166 2.951573 13 H 2.161508 3.289280 2.629965 2.222187 3.243617 14 H 2.181193 3.293547 3.533131 3.580846 4.006488 15 O 3.617416 2.627914 2.378796 3.200556 1.427082 16 O 2.628617 3.617057 1.427029 2.102239 2.378831 17 C 3.557573 3.557038 2.339780 3.186046 2.339822 18 H 4.541139 4.540540 3.149296 3.774913 3.149364 19 H 3.832580 3.832201 3.053309 4.020083 3.053348 20 C 1.477484 2.386890 2.542515 3.405895 2.919613 21 C 2.386894 1.477546 2.919714 3.861749 2.542184 22 H 2.237664 3.391332 3.244492 4.113276 3.786004 23 H 3.391311 2.237735 3.785981 4.800066 3.244110 6 7 8 9 10 6 H 0.000000 7 H 2.433904 0.000000 8 H 4.218055 4.796704 0.000000 9 C 2.580053 2.216292 3.515583 0.000000 10 H 2.222469 2.510487 4.188604 1.104714 0.000000 11 H 3.580813 2.589816 4.223392 1.110458 1.769382 12 C 3.239869 3.515539 2.216325 1.552555 2.204195 13 H 3.276174 4.188241 2.510599 2.204201 2.343287 14 H 4.308337 4.223688 2.589838 2.199068 2.927007 15 O 2.102265 2.796839 4.372417 3.812112 3.965676 16 O 3.200420 4.372040 2.797622 4.264789 4.609166 17 C 3.185977 4.000043 4.000636 4.632279 4.942090 18 H 3.774823 4.870921 4.871637 5.581884 5.755486 19 H 4.020086 4.250909 4.251302 5.055724 5.548006 20 C 3.861705 3.350399 2.191014 2.923826 3.888206 21 C 3.405729 2.191044 3.350392 2.543496 3.461111 22 H 4.800118 4.269637 2.521465 4.002116 4.972425 23 H 4.113074 2.521526 4.269592 3.489197 4.350259 11 12 13 14 15 11 H 0.000000 12 C 2.199081 0.000000 13 H 2.927345 1.104725 0.000000 14 H 2.320570 1.110457 1.769318 0.000000 15 O 4.727382 4.264654 4.608685 5.273849 0.000000 16 O 5.273777 3.812320 3.965499 4.727832 2.354092 17 C 5.583216 4.632334 4.941775 5.583554 1.451557 18 H 6.570696 5.581949 5.755169 6.571010 2.101125 19 H 5.880354 5.055778 5.547719 5.880785 2.121541 20 C 3.430409 2.543584 3.461089 2.943344 3.488239 21 C 2.942798 2.923921 3.888099 3.431008 3.002290 22 H 4.437612 3.489287 4.350280 3.735523 4.073600 23 H 3.734974 4.002215 4.972300 4.438290 3.281083 16 17 18 19 20 16 O 0.000000 17 C 1.451576 0.000000 18 H 2.101128 1.105083 0.000000 19 H 2.121510 1.107962 1.771563 0.000000 20 C 3.002660 3.430141 4.519108 3.294436 0.000000 21 C 3.488249 3.429942 4.518887 3.294279 1.339366 22 H 3.281626 3.680408 4.705083 3.268640 1.085800 23 H 4.073444 3.679998 4.704623 3.268282 2.119858 21 22 23 21 C 0.000000 22 H 2.119873 0.000000 23 H 1.085789 2.474964 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 0.854334 -1.311938 0.201744 2 6 0 0.853776 1.311843 0.201513 3 6 0 -0.461905 -0.769407 -0.776082 4 1 0 -0.226163 -1.237031 -1.730988 5 6 0 -0.461767 0.769303 -0.775940 6 1 0 -0.226151 1.236814 -1.730965 7 1 0 0.748827 2.398310 0.172777 8 1 0 0.749544 -2.398395 0.173048 9 6 0 2.046625 0.776409 -0.599952 10 1 0 1.993076 1.171873 -1.630066 11 1 0 2.997180 1.160434 -0.173234 12 6 0 2.046709 -0.776146 -0.600106 13 1 0 1.992772 -1.171414 -1.630285 14 1 0 2.997551 -1.160135 -0.173997 15 8 0 -1.729331 1.177008 -0.262499 16 8 0 -1.729420 -1.177084 -0.262644 17 6 0 -2.452458 -0.000026 0.183254 18 1 0 -3.469804 0.000030 -0.248273 19 1 0 -2.580336 -0.000129 1.283811 20 6 0 0.637087 -0.669676 1.514475 21 6 0 0.636874 0.669690 1.514423 22 1 0 0.249156 -1.237512 2.354732 23 1 0 0.248702 1.237452 2.354606 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9882240 1.1156251 1.0201034 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 664.8560312111 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= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\IRC calcs\endo\E2_endo_IRCTSE_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999916 0.000029 0.012945 0.000009 Ang= 1.48 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=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.555940353 A.U. after 12 cycles NFock= 12 Conv=0.58D-08 -V/T= 2.0101 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 0.040447039 -0.010912351 -0.030689538 2 6 0.040359324 0.010882000 -0.030635882 3 6 -0.023960339 0.003014813 0.030405324 4 1 0.010349411 0.000153326 -0.006370063 5 6 -0.023893860 -0.002980759 0.030318175 6 1 0.010356850 -0.000155594 -0.006360210 7 1 -0.005815227 -0.000715725 0.004126544 8 1 -0.005811682 0.000724541 0.004118011 9 6 -0.014344035 -0.007023803 0.003551149 10 1 -0.000929732 0.001636891 0.004292176 11 1 0.007679179 0.003096309 -0.002860873 12 6 -0.014365585 0.007025010 0.003534228 13 1 -0.000926113 -0.001636583 0.004297626 14 1 0.007676901 -0.003096555 -0.002848022 15 8 0.001484135 0.021864539 0.000313690 16 8 0.001468038 -0.021866555 0.000318446 17 6 -0.009782562 -0.000001490 -0.007706725 18 1 -0.006847122 -0.000001456 -0.004525394 19 1 -0.008953519 -0.000004153 -0.005378422 20 6 0.002996782 0.004433948 0.004122923 21 6 0.003011969 -0.004429495 0.004109549 22 1 -0.005100555 0.002231383 0.001931526 23 1 -0.005099298 -0.002238241 0.001935761 ------------------------------------------------------------------- Cartesian Forces: Max 0.040447039 RMS 0.012611096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028909005 RMS 0.005286567 Search for a local minimum. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -4.16D-02 DEPred=-3.52D-02 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 9.08D-01 DXNew= 1.4270D+00 2.7244D+00 Trust test= 1.18D+00 RLast= 9.08D-01 DXMaxT set to 1.43D+00 ITU= 1 0 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00078 0.00587 0.00596 0.01229 0.01324 Eigenvalues --- 0.02160 0.02180 0.02432 0.02541 0.03325 Eigenvalues --- 0.03998 0.04136 0.04863 0.04993 0.05264 Eigenvalues --- 0.05270 0.05742 0.06021 0.06385 0.06630 Eigenvalues --- 0.06910 0.07149 0.07269 0.08003 0.08027 Eigenvalues --- 0.08054 0.08078 0.09208 0.09767 0.10708 Eigenvalues --- 0.11006 0.11843 0.12141 0.12652 0.12972 Eigenvalues --- 0.14913 0.15440 0.17227 0.17963 0.19581 Eigenvalues --- 0.23324 0.25653 0.28570 0.30991 0.32465 Eigenvalues --- 0.32566 0.33060 0.33093 0.33960 0.34620 Eigenvalues --- 0.34902 0.34934 0.35250 0.35277 0.35865 Eigenvalues --- 0.36713 0.36825 0.37288 0.40754 0.41033 Eigenvalues --- 0.41501 0.43668 0.64727 RFO step: Lambda=-3.18454136D-02 EMin= 7.75797040D-04 Quartic linear search produced a step of 0.80072. Iteration 1 RMS(Cart)= 0.07243112 RMS(Int)= 0.04845610 Iteration 2 RMS(Cart)= 0.03890407 RMS(Int)= 0.02476245 Iteration 3 RMS(Cart)= 0.03754292 RMS(Int)= 0.00277472 Iteration 4 RMS(Cart)= 0.00281073 RMS(Int)= 0.00214141 Iteration 5 RMS(Cart)= 0.00000311 RMS(Int)= 0.00214141 Iteration 6 RMS(Cart)= 0.00000001 RMS(Int)= 0.00214141 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.26380 -0.02891 -0.36976 -0.26471 -0.63312 2.63068 R2 2.06335 0.00006 0.00244 -0.00197 0.00046 2.06381 R3 2.89800 0.00236 0.01336 0.00310 0.01591 2.91391 R4 2.79204 0.00323 0.07227 0.08419 0.15549 2.94753 R5 3.26240 -0.02883 -0.36970 -0.26452 -0.63287 2.62953 R6 2.06339 0.00005 0.00245 -0.00203 0.00042 2.06381 R7 2.89808 0.00236 0.01338 0.00307 0.01591 2.91399 R8 2.79216 0.00322 0.07229 0.08416 0.15548 2.94763 R9 2.05806 0.00358 0.01120 0.03852 0.04972 2.10777 R10 2.90774 -0.00656 0.12045 0.03936 0.16329 3.07103 R11 2.69669 -0.01495 0.01050 -0.11321 -0.10281 2.59388 R12 2.05811 0.00357 0.01119 0.03846 0.04965 2.10777 R13 2.69679 -0.01494 0.01047 -0.11315 -0.10279 2.59401 R14 2.08761 -0.00464 0.00113 -0.03728 -0.03615 2.05146 R15 2.09846 -0.00875 0.00080 -0.07565 -0.07485 2.02362 R16 2.93390 -0.00006 -0.00308 -0.02546 -0.03016 2.90374 R17 2.08763 -0.00465 0.00113 -0.03732 -0.03619 2.05143 R18 2.09846 -0.00874 0.00080 -0.07557 -0.07477 2.02369 R19 2.74304 -0.02176 -0.00313 -0.18767 -0.19040 2.55264 R20 2.74308 -0.02175 -0.00315 -0.18765 -0.19039 2.55269 R21 2.08830 -0.00464 0.00763 -0.01828 -0.01065 2.07766 R22 2.09374 -0.00624 0.01112 -0.02944 -0.01832 2.07543 R23 2.53103 0.00232 -0.05268 -0.06016 -0.11519 2.41584 R24 2.05186 0.00091 -0.00015 0.00860 0.00845 2.06032 R25 2.05184 0.00092 -0.00015 0.00863 0.00848 2.06033 A1 1.79727 0.00415 0.02966 -0.00423 0.02762 1.82489 A2 1.75867 0.00270 0.03594 0.01329 0.04855 1.80722 A3 1.82804 -0.00045 0.03400 -0.05198 -0.01712 1.81093 A4 1.99163 -0.00134 -0.01508 -0.01605 -0.03468 1.95695 A5 2.02838 -0.00202 -0.02096 0.02721 0.00232 2.03070 A6 2.01199 -0.00118 -0.02970 0.01983 -0.01108 2.00090 A7 1.79728 0.00416 0.02969 -0.00407 0.02781 1.82509 A8 1.75900 0.00269 0.03591 0.01325 0.04848 1.80749 A9 1.82828 -0.00046 0.03396 -0.05202 -0.01719 1.81109 A10 1.99150 -0.00134 -0.01511 -0.01603 -0.03470 1.95681 A11 2.02831 -0.00203 -0.02095 0.02714 0.00225 2.03057 A12 2.01177 -0.00118 -0.02972 0.01985 -0.01107 2.00070 A13 1.76865 0.00409 0.08793 0.00212 0.08917 1.85782 A14 1.89020 0.00325 0.00651 0.01925 0.02788 1.91808 A15 1.96435 -0.00055 0.05368 -0.04895 0.00420 1.96855 A16 2.01467 -0.00227 -0.09656 0.10028 -0.00379 2.01088 A17 1.96608 -0.00195 -0.00704 -0.02630 -0.04496 1.92112 A18 1.86056 -0.00210 -0.02290 -0.04405 -0.07006 1.79050 A19 1.89060 0.00322 0.00655 0.01925 0.02791 1.91852 A20 1.76881 0.00411 0.08773 0.00238 0.08923 1.85804 A21 1.96422 -0.00054 0.05360 -0.04890 0.00417 1.96840 A22 2.01440 -0.00227 -0.09651 0.10025 -0.00378 2.01063 A23 1.86048 -0.00209 -0.02287 -0.04413 -0.07011 1.79037 A24 1.96602 -0.00196 -0.00697 -0.02648 -0.04503 1.92098 A25 1.90141 0.00088 -0.00924 0.01535 0.00686 1.90827 A26 1.92223 -0.00006 0.01279 -0.00494 0.00895 1.93119 A27 1.92755 -0.00115 -0.01337 0.00289 -0.01403 1.91352 A28 1.85044 -0.00024 0.00493 -0.01436 -0.00986 1.84058 A29 1.93680 -0.00156 -0.00096 -0.01439 -0.01510 1.92170 A30 1.92391 0.00217 0.00689 0.01479 0.02335 1.94726 A31 1.92760 -0.00115 -0.01335 0.00287 -0.01402 1.91358 A32 1.90140 0.00088 -0.00923 0.01525 0.00676 1.90817 A33 1.92230 -0.00006 0.01279 -0.00491 0.00899 1.93129 A34 1.93680 -0.00156 -0.00096 -0.01438 -0.01508 1.92172 A35 1.92389 0.00216 0.00688 0.01477 0.02332 1.94721 A36 1.85034 -0.00024 0.00490 -0.01426 -0.00979 1.84055 A37 1.89791 -0.00097 0.01647 0.02462 0.04264 1.94055 A38 1.89789 -0.00097 0.01647 0.02459 0.04261 1.94051 A39 1.89131 0.00581 0.00888 0.03186 0.04181 1.93312 A40 1.91629 -0.00386 0.00408 -0.04975 -0.04625 1.87004 A41 1.94186 -0.00298 0.01458 -0.01657 -0.00245 1.93941 A42 1.91628 -0.00386 0.00408 -0.04972 -0.04622 1.87006 A43 1.94179 -0.00297 0.01459 -0.01655 -0.00242 1.93937 A44 1.85629 0.00761 -0.04597 0.09857 0.05278 1.90907 A45 2.02049 -0.00194 -0.01565 -0.00410 -0.02169 1.99880 A46 2.10920 0.00043 0.00034 0.00431 0.00496 2.11416 A47 2.12109 0.00167 0.01180 0.01583 0.02779 2.14888 A48 2.02041 -0.00194 -0.01564 -0.00412 -0.02171 1.99870 A49 2.10924 0.00043 0.00034 0.00435 0.00500 2.11425 A50 2.12108 0.00167 0.01178 0.01585 0.02779 2.14887 D1 -1.05211 0.00117 -0.06401 0.15456 0.09030 -0.96181 D2 3.10448 0.00023 -0.00121 0.03045 0.02832 3.13280 D3 1.05210 0.00106 -0.00759 0.10131 0.09459 1.14668 D4 1.00859 0.00211 -0.05940 0.14061 0.08158 1.09017 D5 -1.11800 0.00116 0.00339 0.01650 0.01959 -1.09841 D6 3.11281 0.00200 -0.00299 0.08736 0.08586 -3.08452 D7 3.10238 0.00176 -0.06671 0.14860 0.08284 -3.09797 D8 0.97579 0.00081 -0.00391 0.02449 0.02085 0.99663 D9 -1.07659 0.00164 -0.01029 0.09535 0.08712 -0.98948 D10 1.14604 -0.00456 -0.02029 -0.02941 -0.05072 1.09532 D11 -0.98541 -0.00246 -0.00400 -0.02336 -0.02756 -1.01297 D12 -3.00800 -0.00264 -0.01183 -0.01221 -0.02475 -3.03275 D13 3.05898 0.00120 0.02813 -0.03287 -0.00624 3.05275 D14 0.92753 0.00331 0.04442 -0.02682 0.01693 0.94445 D15 -1.09506 0.00312 0.03659 -0.01567 0.01974 -1.07532 D16 -0.81043 -0.00514 -0.07065 0.01599 -0.05450 -0.86492 D17 -2.94188 -0.00304 -0.05436 0.02204 -0.03134 -2.97322 D18 1.31872 -0.00323 -0.06219 0.03319 -0.02853 1.29019 D19 -1.06121 0.00261 0.02315 -0.01472 0.01067 -1.05054 D20 1.81366 0.00350 0.01009 0.05227 0.06349 1.87715 D21 -3.03086 -0.00116 -0.02496 0.01055 -0.01303 -3.04389 D22 -0.15599 -0.00027 -0.03802 0.07754 0.03979 -0.11620 D23 0.85418 0.00503 0.07400 -0.02094 0.05332 0.90750 D24 -2.55414 0.00592 0.06094 0.04605 0.10615 -2.44799 D25 -3.10446 -0.00023 0.00120 -0.03040 -0.02829 -3.13274 D26 1.05218 -0.00117 0.06399 -0.15465 -0.09041 0.96176 D27 -1.05200 -0.00106 0.00761 -0.10136 -0.09461 -1.14661 D28 1.11804 -0.00116 -0.00339 -0.01651 -0.01961 1.09843 D29 -1.00851 -0.00211 0.05940 -0.14076 -0.08174 -1.09025 D30 -3.11269 -0.00200 0.00302 -0.08748 -0.08594 3.08456 D31 -0.97573 -0.00081 0.00391 -0.02447 -0.02084 -0.99657 D32 -3.10228 -0.00176 0.06671 -0.14872 -0.08296 3.09794 D33 1.07673 -0.00165 0.01033 -0.09544 -0.08716 0.98956 D34 0.98573 0.00246 0.00401 0.02350 0.02771 1.01344 D35 3.00841 0.00265 0.01187 0.01227 0.02485 3.03326 D36 -1.14570 0.00457 0.02032 0.02950 0.05084 -1.09486 D37 -0.92736 -0.00331 -0.04442 0.02679 -0.01695 -0.94431 D38 1.09532 -0.00312 -0.03656 0.01556 -0.01981 1.07551 D39 -3.05879 -0.00120 -0.02811 0.03279 0.00618 -3.05261 D40 2.94258 0.00304 0.05429 -0.02196 0.03135 2.97394 D41 -1.31792 0.00322 0.06216 -0.03319 0.02849 -1.28943 D42 0.81116 0.00514 0.07060 -0.01596 0.05448 0.86564 D43 1.06128 -0.00261 -0.02318 0.01468 -0.01074 1.05054 D44 -1.81339 -0.00351 -0.01010 -0.05241 -0.06365 -1.87704 D45 3.03106 0.00116 0.02495 -0.01046 0.01311 3.04418 D46 0.15639 0.00026 0.03802 -0.07755 -0.03980 0.11659 D47 -0.85454 -0.00502 -0.07396 0.02095 -0.05327 -0.90782 D48 2.55397 -0.00592 -0.06088 -0.04614 -0.10619 2.44778 D49 -0.00006 0.00000 0.00000 -0.00001 -0.00001 -0.00007 D50 1.96791 0.00593 0.06257 0.07152 0.13058 2.09849 D51 -2.11782 0.00006 -0.05443 0.07263 0.02004 -2.09779 D52 -1.96771 -0.00594 -0.06283 -0.07117 -0.13048 -2.09819 D53 0.00026 0.00000 -0.00025 0.00035 0.00011 0.00037 D54 2.19771 -0.00587 -0.11726 0.00147 -0.11043 2.08728 D55 2.11768 -0.00006 0.05449 -0.07264 -0.01999 2.09769 D56 -2.19753 0.00587 0.11706 -0.00111 0.11060 -2.08694 D57 -0.00008 0.00000 0.00006 0.00000 0.00006 -0.00003 D58 1.96661 0.00158 0.01098 -0.05277 -0.03974 1.92687 D59 -2.33004 0.00513 0.14504 -0.09819 0.04569 -2.28435 D60 -0.10323 -0.00074 -0.01301 -0.02060 -0.03235 -0.13558 D61 -1.96684 -0.00156 -0.01109 0.05280 0.03965 -1.92718 D62 0.10337 0.00074 0.01292 0.02060 0.03226 0.13563 D63 2.32973 -0.00513 -0.14490 0.09796 -0.04578 2.28395 D64 -0.00044 0.00000 0.00002 -0.00001 0.00001 -0.00043 D65 2.11006 -0.00070 -0.02155 0.01158 -0.01042 2.09964 D66 -2.12865 -0.00060 -0.01188 -0.00563 -0.01751 -2.14616 D67 -2.11092 0.00070 0.02161 -0.01172 0.01034 -2.10058 D68 -0.00042 0.00000 0.00004 -0.00013 -0.00009 -0.00051 D69 2.04406 0.00009 0.00971 -0.01734 -0.00718 2.03688 D70 2.12765 0.00061 0.01190 0.00560 0.01751 2.14515 D71 -2.04504 -0.00009 -0.00967 0.01719 0.00707 -2.03796 D72 -0.00056 0.00000 0.00000 -0.00002 -0.00001 -0.00058 D73 -0.16970 -0.00202 -0.02328 -0.04009 -0.06469 -0.23438 D74 -2.26261 0.00142 -0.03583 0.03040 -0.00586 -2.26846 D75 1.97041 -0.00374 0.00937 -0.04996 -0.04026 1.93015 D76 0.16964 0.00202 0.02331 0.04008 0.06472 0.23436 D77 2.26256 -0.00142 0.03586 -0.03042 0.00587 2.26843 D78 -1.97051 0.00374 -0.00933 0.04997 0.04031 -1.93020 D79 0.00012 0.00000 -0.00001 -0.00002 -0.00003 0.00009 D80 2.87282 0.00069 -0.01497 0.06563 0.05007 2.92289 D81 -2.87278 -0.00069 0.01492 -0.06556 -0.05004 -2.92281 D82 -0.00007 0.00000 -0.00003 0.00009 0.00006 -0.00001 Item Value Threshold Converged? Maximum Force 0.028909 0.000450 NO RMS Force 0.005287 0.000300 NO Maximum Displacement 0.605302 0.001800 NO RMS Displacement 0.126637 0.001200 NO Predicted change in Energy=-5.876906D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.774427 1.286539 0.096801 2 6 0 -0.773828 -1.286530 0.097059 3 6 0 0.279104 0.812518 -0.679925 4 1 0 0.170307 1.287438 -1.683270 5 6 0 0.279055 -0.812602 -0.679515 6 1 0 0.170585 -1.287765 -1.682775 7 1 0 -0.686327 -2.373868 0.044401 8 1 0 -0.687093 2.373868 0.043707 9 6 0 -2.026728 -0.768656 -0.637692 10 1 0 -2.025717 -1.142126 -1.657012 11 1 0 -2.916507 -1.162278 -0.190389 12 6 0 -2.026860 0.767937 -0.638147 13 1 0 -2.025390 1.140816 -1.657669 14 1 0 -2.917012 1.161637 -0.191566 15 8 0 1.508573 -1.111495 -0.147325 16 8 0 1.508530 1.111769 -0.147897 17 6 0 2.127677 0.000252 0.305878 18 1 0 3.143289 0.000150 -0.115215 19 1 0 2.187805 0.000555 1.402500 20 6 0 -0.525650 0.639412 1.494016 21 6 0 -0.525403 -0.638997 1.494209 22 1 0 -0.174542 1.235356 2.336790 23 1 0 -0.174051 -1.234546 2.337168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.573069 0.000000 3 C 1.392095 2.473534 0.000000 4 H 2.015236 3.268986 1.115386 0.000000 5 C 2.473638 1.391487 1.625120 2.330133 0.000000 6 H 3.269095 2.014876 2.329951 2.575202 1.115382 7 H 3.661842 1.092124 3.407310 4.138095 1.973213 8 H 1.092122 3.661814 1.973574 2.213123 3.407358 9 C 2.516261 1.542016 2.796204 3.185548 2.306581 10 H 3.246537 2.159824 3.176087 3.275055 2.525086 11 H 3.266144 2.165442 3.788323 4.214050 3.251635 12 C 1.541975 2.516238 2.306773 2.487911 2.795900 13 H 2.159702 3.246149 2.524768 2.200736 3.175389 14 H 2.165509 3.266506 3.252005 3.431114 3.788213 15 O 3.319978 2.302110 2.344586 3.147215 1.372690 16 O 2.302675 3.319789 1.372623 2.044279 2.344660 17 C 3.181266 3.180903 2.246955 3.073249 2.247028 18 H 4.128951 4.128487 3.030246 3.599240 3.030320 19 H 3.483306 3.483107 2.939204 3.904913 2.939275 20 C 1.559766 2.392140 2.324568 3.316541 2.734983 21 C 2.392164 1.559821 2.735139 3.780415 2.324299 22 H 2.319489 3.425704 3.079799 4.035160 3.673960 23 H 3.425720 2.319595 3.674054 4.758456 3.079564 6 7 8 9 10 6 H 0.000000 7 H 2.212930 0.000000 8 H 4.138104 4.747736 0.000000 9 C 2.487943 2.199689 3.483444 0.000000 10 H 2.201275 2.491176 4.128749 1.085585 0.000000 11 H 3.431195 2.548877 4.186815 1.070852 1.716070 12 C 3.185266 3.483366 2.199753 1.536593 2.164816 13 H 3.274285 4.128333 2.491212 2.164818 2.282942 14 H 4.213850 4.187055 2.548999 2.172018 2.872153 15 O 2.044234 2.539278 4.123736 3.585576 3.843344 16 O 3.147016 4.123596 2.539758 4.034098 4.455151 17 C 3.073100 3.690994 3.691304 4.329045 4.733777 18 H 3.599020 4.508592 4.509060 5.252916 5.513669 19 H 3.904852 3.967739 3.967868 4.745141 5.331050 20 C 3.780312 3.347694 2.266671 2.963118 3.918297 21 C 3.316403 2.266631 3.347754 2.610706 3.526226 22 H 4.758378 4.306213 2.610967 4.036607 5.002971 23 H 4.035040 2.610988 4.306254 3.535428 4.403484 11 12 13 14 15 11 H 0.000000 12 C 2.172025 0.000000 13 H 2.872498 1.085572 0.000000 14 H 2.323916 1.070890 1.716066 0.000000 15 O 4.425580 4.033913 4.454541 4.975428 0.000000 16 O 4.975344 3.585742 3.843026 4.426039 2.223264 17 C 5.200149 4.329053 4.733326 5.200496 1.350801 18 H 6.170738 5.252941 5.513214 6.171072 1.977140 19 H 5.472063 4.745157 5.330651 5.472505 2.024838 20 C 3.435040 2.610798 3.526151 2.971955 3.146067 21 C 2.971375 2.963237 3.918166 3.435682 2.656115 22 H 4.433244 3.535507 4.403440 3.730839 3.809385 23 H 3.730258 4.036748 5.002851 4.433962 3.003176 16 17 18 19 20 16 O 0.000000 17 C 1.350824 0.000000 18 H 1.977169 1.099448 0.000000 19 H 2.024831 1.098269 1.793435 0.000000 20 C 2.656481 2.976633 4.057018 2.789149 0.000000 21 C 3.146200 2.976509 4.056853 2.789074 1.278409 22 H 3.003611 3.309124 4.306514 2.824591 1.090273 23 H 3.809438 3.308899 4.306204 2.824436 2.084765 21 22 23 21 C 0.000000 22 H 2.084765 0.000000 23 H 1.090278 2.469902 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 0.691977 -1.286572 0.159357 2 6 0 0.691656 1.286497 0.158880 3 6 0 -0.261627 -0.812668 -0.737293 4 1 0 -0.034312 -1.287867 -1.720451 5 6 0 -0.261435 0.812452 -0.737297 6 1 0 -0.034343 1.287335 -1.720654 7 1 0 0.611169 2.373829 0.095909 8 1 0 0.611451 -2.373908 0.096530 9 6 0 2.022998 0.768317 -0.421490 10 1 0 2.143284 1.141513 -1.433790 11 1 0 2.853300 1.161982 0.128373 12 6 0 2.023001 -0.768277 -0.421532 13 1 0 2.142768 -1.141429 -1.433895 14 1 0 2.853667 -1.161933 0.127862 15 8 0 -1.545492 1.111595 -0.355211 16 8 0 -1.545645 -1.111669 -0.355203 17 6 0 -2.214240 0.000024 0.021418 18 1 0 -3.172553 0.000100 -0.517490 19 1 0 -2.404382 0.000021 1.103103 20 6 0 0.278848 -0.639047 1.516894 21 6 0 0.278730 0.639362 1.516728 22 1 0 -0.170085 -1.234734 2.312074 23 1 0 -0.170325 1.235168 2.311756 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0922235 1.2946836 1.1666454 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 697.8175108215 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= 7.15D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\IRC calcs\endo\E2_endo_IRCTSE_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998713 0.000044 0.050723 0.000016 Ang= 5.81 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.519218500 A.U. after 13 cycles NFock= 13 Conv=0.52D-08 -V/T= 2.0065 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 -0.056034772 0.022501326 0.054817053 2 6 -0.056512585 -0.022681586 0.055152295 3 6 0.044144673 -0.048744795 -0.077217644 4 1 0.010249087 -0.012099677 0.000690507 5 6 0.044631317 0.048918077 -0.077577822 6 1 0.010233731 0.012090545 0.000679963 7 1 -0.010200477 -0.004401718 0.013363517 8 1 -0.010211097 0.004400817 0.013365764 9 6 -0.003670549 -0.001239863 0.008471655 10 1 0.002351178 -0.004135775 -0.006382690 11 1 -0.013921807 -0.004419562 0.008883351 12 6 -0.003711978 0.001252400 0.008498107 13 1 0.002348533 0.004131992 -0.006392857 14 1 -0.013904388 0.004415173 0.008864108 15 8 0.011620584 -0.044079995 -0.006835043 16 8 0.011600671 0.044073544 -0.006849761 17 6 0.058847556 0.000008069 0.017702277 18 1 0.007055252 0.000004823 0.005732933 19 1 0.000438450 0.000000692 0.004623114 20 6 -0.012018082 0.084528580 -0.008118852 21 6 -0.011975649 -0.084519254 -0.008103173 22 1 -0.005679701 0.001786950 -0.001679435 23 1 -0.005679947 -0.001790764 -0.001687368 ------------------------------------------------------------------- Cartesian Forces: Max 0.084528580 RMS 0.029241138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.126954029 RMS 0.018092583 Search for a local minimum. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 6 DE= 3.67D-02 DEPred=-5.88D-02 R=-6.25D-01 Trust test=-6.25D-01 RLast= 1.14D+00 DXMaxT set to 7.14D-01 ITU= -1 1 0 0 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.58655. Iteration 1 RMS(Cart)= 0.05019601 RMS(Int)= 0.01898831 Iteration 2 RMS(Cart)= 0.03100196 RMS(Int)= 0.00037697 Iteration 3 RMS(Cart)= 0.00019703 RMS(Int)= 0.00032732 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00032732 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63068 0.12650 0.37136 0.00000 0.37099 3.00167 R2 2.06381 0.00292 -0.00027 0.00000 -0.00027 2.06354 R3 2.91391 0.00796 -0.00933 0.00000 -0.00921 2.90470 R4 2.94753 -0.01682 -0.09120 0.00000 -0.09087 2.85666 R5 2.62953 0.12695 0.37121 0.00000 0.37085 3.00038 R6 2.06381 0.00292 -0.00025 0.00000 -0.00025 2.06357 R7 2.91399 0.00793 -0.00933 0.00000 -0.00921 2.90478 R8 2.94763 -0.01684 -0.09119 0.00000 -0.09087 2.85677 R9 2.10777 -0.00677 -0.02916 0.00000 -0.02916 2.07861 R10 3.07103 -0.00922 -0.09578 0.00000 -0.09643 2.97460 R11 2.59388 0.04603 0.06030 0.00000 0.06042 2.65431 R12 2.10777 -0.00676 -0.02912 0.00000 -0.02912 2.07864 R13 2.59401 0.04604 0.06029 0.00000 0.06041 2.65442 R14 2.05146 0.00742 0.02120 0.00000 0.02120 2.07266 R15 2.02362 0.01690 0.04390 0.00000 0.04390 2.06752 R16 2.90374 0.01211 0.01769 0.00000 0.01804 2.92178 R17 2.05143 0.00743 0.02123 0.00000 0.02123 2.07266 R18 2.02369 0.01688 0.04386 0.00000 0.04386 2.06755 R19 2.55264 0.04434 0.11168 0.00000 0.11130 2.66394 R20 2.55269 0.04434 0.11168 0.00000 0.11130 2.66398 R21 2.07766 0.00432 0.00625 0.00000 0.00625 2.08390 R22 2.07543 0.00464 0.01074 0.00000 0.01074 2.08617 R23 2.41584 0.07368 0.06757 0.00000 0.06833 2.48418 R24 2.06032 -0.00215 -0.00496 0.00000 -0.00496 2.05536 R25 2.06033 -0.00216 -0.00498 0.00000 -0.00498 2.05535 A1 1.82489 0.00103 -0.01620 0.00000 -0.01670 1.80819 A2 1.80722 0.00673 -0.02848 0.00000 -0.02805 1.77918 A3 1.81093 0.00978 0.01004 0.00000 0.01000 1.82093 A4 1.95695 0.00123 0.02034 0.00000 0.02062 1.97756 A5 2.03070 -0.00223 -0.00136 0.00000 -0.00088 2.02982 A6 2.00090 -0.01263 0.00650 0.00000 0.00612 2.00702 A7 1.82509 0.00109 -0.01631 0.00000 -0.01681 1.80828 A8 1.80749 0.00670 -0.02844 0.00000 -0.02801 1.77948 A9 1.81109 0.00973 0.01008 0.00000 0.01005 1.82114 A10 1.95681 0.00122 0.02035 0.00000 0.02062 1.97743 A11 2.03057 -0.00223 -0.00132 0.00000 -0.00084 2.02972 A12 2.00070 -0.01260 0.00649 0.00000 0.00611 2.00681 A13 1.85782 0.00758 -0.05230 0.00000 -0.05182 1.80601 A14 1.91808 -0.00591 -0.01635 0.00000 -0.01693 1.90116 A15 1.96855 0.00491 -0.00246 0.00000 -0.00258 1.96597 A16 2.01088 -0.00601 0.00222 0.00000 0.00361 2.01449 A17 1.92112 -0.00710 0.02637 0.00000 0.02661 1.94773 A18 1.79050 0.00627 0.04109 0.00000 0.04170 1.83220 A19 1.91852 -0.00604 -0.01637 0.00000 -0.01694 1.90157 A20 1.85804 0.00763 -0.05234 0.00000 -0.05185 1.80619 A21 1.96840 0.00493 -0.00245 0.00000 -0.00257 1.96583 A22 2.01063 -0.00597 0.00222 0.00000 0.00361 2.01424 A23 1.79037 0.00632 0.04112 0.00000 0.04173 1.83209 A24 1.92098 -0.00712 0.02641 0.00000 0.02665 1.94763 A25 1.90827 -0.00357 -0.00402 0.00000 -0.00417 1.90410 A26 1.93119 -0.00127 -0.00525 0.00000 -0.00545 1.92574 A27 1.91352 0.00547 0.00823 0.00000 0.00888 1.92240 A28 1.84058 0.00183 0.00578 0.00000 0.00586 1.84645 A29 1.92170 -0.00055 0.00886 0.00000 0.00884 1.93054 A30 1.94726 -0.00221 -0.01370 0.00000 -0.01407 1.93318 A31 1.91358 0.00549 0.00822 0.00000 0.00888 1.92246 A32 1.90817 -0.00359 -0.00397 0.00000 -0.00411 1.90405 A33 1.93129 -0.00126 -0.00527 0.00000 -0.00546 1.92583 A34 1.92172 -0.00054 0.00885 0.00000 0.00883 1.93055 A35 1.94721 -0.00223 -0.01368 0.00000 -0.01405 1.93315 A36 1.84055 0.00183 0.00574 0.00000 0.00582 1.84637 A37 1.94055 0.00446 -0.02501 0.00000 -0.02514 1.91541 A38 1.94051 0.00449 -0.02499 0.00000 -0.02512 1.91538 A39 1.93312 -0.02086 -0.02452 0.00000 -0.02504 1.90808 A40 1.87004 0.00956 0.02713 0.00000 0.02735 1.89739 A41 1.93941 0.00338 0.00144 0.00000 0.00149 1.94090 A42 1.87006 0.00957 0.02711 0.00000 0.02733 1.89739 A43 1.93937 0.00338 0.00142 0.00000 0.00147 1.94084 A44 1.90907 -0.00443 -0.03096 0.00000 -0.03099 1.87808 A45 1.99880 -0.00227 0.01272 0.00000 0.01301 2.01181 A46 2.11416 -0.00146 -0.00291 0.00000 -0.00292 2.11125 A47 2.14888 0.00432 -0.01630 0.00000 -0.01625 2.13263 A48 1.99870 -0.00227 0.01273 0.00000 0.01302 2.01172 A49 2.11425 -0.00146 -0.00294 0.00000 -0.00294 2.11130 A50 2.14887 0.00432 -0.01630 0.00000 -0.01625 2.13262 D1 -0.96181 -0.00353 -0.05297 0.00000 -0.05315 -1.01496 D2 3.13280 0.00257 -0.01661 0.00000 -0.01636 3.11644 D3 1.14668 -0.00435 -0.05548 0.00000 -0.05560 1.09109 D4 1.09017 0.00108 -0.04785 0.00000 -0.04819 1.04198 D5 -1.09841 0.00718 -0.01149 0.00000 -0.01139 -1.10980 D6 -3.08452 0.00026 -0.05036 0.00000 -0.05064 -3.13516 D7 -3.09797 -0.00601 -0.04859 0.00000 -0.04912 3.13610 D8 0.99663 0.00008 -0.01223 0.00000 -0.01232 0.98431 D9 -0.98948 -0.00683 -0.05110 0.00000 -0.05156 -1.04104 D10 1.09532 0.00091 0.02975 0.00000 0.03004 1.12536 D11 -1.01297 0.00041 0.01617 0.00000 0.01619 -0.99678 D12 -3.03275 0.00101 0.01452 0.00000 0.01465 -3.01810 D13 3.05275 0.00625 0.00366 0.00000 0.00399 3.05674 D14 0.94445 0.00575 -0.00993 0.00000 -0.00986 0.93460 D15 -1.07532 0.00635 -0.01158 0.00000 -0.01140 -1.08672 D16 -0.86492 -0.00905 0.03197 0.00000 0.03216 -0.83277 D17 -2.97322 -0.00955 0.01838 0.00000 0.01831 -2.95491 D18 1.29019 -0.00895 0.01673 0.00000 0.01677 1.30696 D19 -1.05054 -0.00209 -0.00626 0.00000 -0.00690 -1.05744 D20 1.87715 0.00139 -0.03724 0.00000 -0.03754 1.83961 D21 -3.04389 -0.00865 0.00764 0.00000 0.00738 -3.03651 D22 -0.11620 -0.00517 -0.02334 0.00000 -0.02326 -0.13946 D23 0.90750 0.00604 -0.03128 0.00000 -0.03157 0.87593 D24 -2.44799 0.00951 -0.06226 0.00000 -0.06222 -2.51021 D25 -3.13274 -0.00257 0.01659 0.00000 0.01634 -3.11641 D26 0.96176 0.00354 0.05303 0.00000 0.05321 1.01498 D27 -1.14661 0.00433 0.05550 0.00000 0.05561 -1.09100 D28 1.09843 -0.00718 0.01150 0.00000 0.01141 1.10983 D29 -1.09025 -0.00107 0.04794 0.00000 0.04828 -1.04197 D30 3.08456 -0.00028 0.05041 0.00000 0.05068 3.13524 D31 -0.99657 -0.00009 0.01222 0.00000 0.01232 -0.98425 D32 3.09794 0.00602 0.04866 0.00000 0.04919 -3.13605 D33 0.98956 0.00682 0.05113 0.00000 0.05159 1.04116 D34 1.01344 -0.00036 -0.01625 0.00000 -0.01628 0.99716 D35 3.03326 -0.00096 -0.01458 0.00000 -0.01471 3.01855 D36 -1.09486 -0.00085 -0.02982 0.00000 -0.03011 -1.12497 D37 -0.94431 -0.00574 0.00994 0.00000 0.00987 -0.93444 D38 1.07551 -0.00634 0.01162 0.00000 0.01144 1.08695 D39 -3.05261 -0.00623 -0.00363 0.00000 -0.00396 -3.05657 D40 2.97394 0.00953 -0.01839 0.00000 -0.01832 2.95562 D41 -1.28943 0.00893 -0.01671 0.00000 -0.01675 -1.30618 D42 0.86564 0.00904 -0.03196 0.00000 -0.03215 0.83349 D43 1.05054 0.00204 0.00630 0.00000 0.00694 1.05748 D44 -1.87704 -0.00143 0.03734 0.00000 0.03764 -1.83940 D45 3.04418 0.00862 -0.00769 0.00000 -0.00743 3.03675 D46 0.11659 0.00515 0.02335 0.00000 0.02327 0.13986 D47 -0.90782 -0.00603 0.03125 0.00000 0.03154 -0.87627 D48 2.44778 -0.00950 0.06228 0.00000 0.06224 2.51002 D49 -0.00007 0.00001 0.00001 0.00000 0.00001 -0.00006 D50 2.09849 0.00125 -0.07659 0.00000 -0.07649 2.02200 D51 -2.09779 -0.00636 -0.01175 0.00000 -0.01178 -2.10956 D52 -2.09819 -0.00126 0.07653 0.00000 0.07643 -2.02176 D53 0.00037 -0.00002 -0.00006 0.00000 -0.00006 0.00030 D54 2.08728 -0.00763 0.06477 0.00000 0.06465 2.15193 D55 2.09769 0.00639 0.01172 0.00000 0.01175 2.10944 D56 -2.08694 0.00763 -0.06487 0.00000 -0.06475 -2.15168 D57 -0.00003 0.00002 -0.00003 0.00000 -0.00003 -0.00006 D58 1.92687 -0.00064 0.02331 0.00000 0.02256 1.94942 D59 -2.28435 0.00729 -0.02680 0.00000 -0.02670 -2.31105 D60 -0.13558 0.00027 0.01897 0.00000 0.01876 -0.11681 D61 -1.92718 0.00074 -0.02326 0.00000 -0.02250 -1.94969 D62 0.13563 -0.00030 -0.01892 0.00000 -0.01871 0.11691 D63 2.28395 -0.00726 0.02685 0.00000 0.02675 2.31070 D64 -0.00043 0.00001 -0.00001 0.00000 -0.00001 -0.00044 D65 2.09964 -0.00129 0.00611 0.00000 0.00623 2.10587 D66 -2.14616 -0.00072 0.01027 0.00000 0.01031 -2.13585 D67 -2.10058 0.00131 -0.00606 0.00000 -0.00618 -2.10676 D68 -0.00051 0.00001 0.00005 0.00000 0.00005 -0.00046 D69 2.03688 0.00057 0.00421 0.00000 0.00413 2.04101 D70 2.14515 0.00074 -0.01027 0.00000 -0.01031 2.13484 D71 -2.03796 -0.00056 -0.00415 0.00000 -0.00407 -2.04204 D72 -0.00058 0.00000 0.00001 0.00000 0.00001 -0.00057 D73 -0.23438 0.00446 0.03794 0.00000 0.03837 -0.19602 D74 -2.26846 -0.00136 0.00344 0.00000 0.00358 -2.26489 D75 1.93015 -0.00382 0.02361 0.00000 0.02357 1.95372 D76 0.23436 -0.00444 -0.03796 0.00000 -0.03838 0.19597 D77 2.26843 0.00138 -0.00344 0.00000 -0.00359 2.26484 D78 -1.93020 0.00383 -0.02364 0.00000 -0.02360 -1.95380 D79 0.00009 -0.00001 0.00002 0.00000 0.00002 0.00011 D80 2.92289 0.00272 -0.02937 0.00000 -0.02919 2.89370 D81 -2.92281 -0.00275 0.02935 0.00000 0.02918 -2.89364 D82 -0.00001 -0.00001 -0.00004 0.00000 -0.00004 -0.00005 Item Value Threshold Converged? Maximum Force 0.126954 0.000450 NO RMS Force 0.018093 0.000300 NO Maximum Displacement 0.353175 0.001800 NO RMS Displacement 0.074150 0.001200 NO Predicted change in Energy=-3.610077D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.852617 1.302527 0.157062 2 6 0 -0.851958 -1.302478 0.157319 3 6 0 0.363417 0.786995 -0.725294 4 1 0 0.188638 1.258931 -1.703369 5 6 0 0.363361 -0.787096 -0.724877 6 1 0 0.188823 -1.259290 -1.702887 7 1 0 -0.754059 -2.389418 0.119551 8 1 0 -0.754948 2.389458 0.118903 9 6 0 -2.062624 -0.773426 -0.628301 10 1 0 -2.021518 -1.159833 -1.653963 11 1 0 -2.992153 -1.161255 -0.201006 12 6 0 -2.062775 0.772715 -0.628747 13 1 0 -2.021275 1.158545 -1.654610 14 1 0 -2.992646 1.160583 -0.202192 15 8 0 1.610943 -1.149871 -0.191026 16 8 0 1.610904 1.150095 -0.191600 17 6 0 2.286080 0.000225 0.265833 18 1 0 3.307014 0.000138 -0.151010 19 1 0 2.374697 0.000533 1.366225 20 6 0 -0.635433 0.657508 1.506858 21 6 0 -0.635164 -0.657061 1.507053 22 1 0 -0.270933 1.237141 2.351930 23 1 0 -0.270387 -1.236283 2.352282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.605005 0.000000 3 C 1.588415 2.573332 0.000000 4 H 2.132444 3.332539 1.099955 0.000000 5 C 2.573508 1.587731 1.574091 2.274687 0.000000 6 H 3.332704 2.132008 2.274523 2.518221 1.099971 7 H 3.693451 1.091993 3.471616 4.185949 2.128174 8 H 1.091978 3.693410 2.128684 2.342888 3.471754 9 C 2.527942 1.537142 2.886173 3.217830 2.427945 10 H 3.272515 2.160778 3.215662 3.276836 2.586461 11 H 3.282689 2.174575 3.915406 4.269875 3.416711 12 C 1.537100 2.527924 2.428154 2.541669 2.885894 13 H 2.160705 3.272159 2.586201 2.212730 3.215030 14 H 2.174611 3.283056 3.417069 3.519059 3.915282 15 O 3.493501 2.492090 2.364998 3.180010 1.404657 16 O 2.492737 3.493214 1.404598 2.078493 2.365049 17 C 3.399889 3.399425 2.301733 3.140281 2.301788 18 H 4.369629 4.369087 3.100598 3.703869 3.100669 19 H 3.684131 3.683828 3.006364 3.973012 3.006416 20 C 1.511678 2.389495 2.448872 3.368437 2.839915 21 C 2.389508 1.511736 2.840042 3.828380 2.448566 22 H 2.271581 3.406401 3.174010 4.081315 3.737192 23 H 3.406397 2.271666 3.737223 4.783838 3.173690 6 7 8 9 10 6 H 0.000000 7 H 2.342541 0.000000 8 H 4.186047 4.778876 0.000000 9 C 2.541616 2.209763 3.503166 0.000000 10 H 2.213118 2.502735 4.164700 1.096805 0.000000 11 H 3.519072 2.572976 4.208918 1.094083 1.747346 12 C 3.217532 3.503108 2.209808 1.546141 2.188038 13 H 3.276094 4.164316 2.502815 2.188043 2.318379 14 H 4.269615 4.209192 2.573039 2.187899 2.904317 15 O 2.078490 2.688153 4.268530 3.718603 3.916000 16 O 3.179849 4.268257 2.688809 4.169586 4.546291 17 C 3.140179 3.869656 3.870126 4.506577 4.856619 18 H 3.703727 4.719692 4.720301 5.446027 5.656647 19 H 3.972990 4.129791 4.130067 4.926151 5.458451 20 C 3.828313 3.349993 2.222691 2.939958 3.900609 21 C 3.368287 2.222692 3.350013 2.571171 3.488091 22 H 4.783836 4.285890 2.559007 4.016754 4.985701 23 H 4.081151 2.559051 4.285881 3.508593 4.372905 11 12 13 14 15 11 H 0.000000 12 C 2.187909 0.000000 13 H 2.904659 1.096806 0.000000 14 H 2.321838 1.094098 1.747307 0.000000 15 O 4.603120 4.169428 4.545753 5.150859 0.000000 16 O 5.150783 3.718794 3.915763 4.603574 2.299966 17 C 5.424640 4.506612 4.856245 5.424982 1.409699 18 H 6.405532 5.446075 5.656270 6.405854 2.049580 19 H 5.710433 4.926188 5.458114 5.710868 2.081292 20 C 3.432030 2.571261 3.488048 2.954723 3.345988 21 C 2.954162 2.940063 3.900493 3.432647 2.858554 22 H 4.435631 3.508678 4.372898 3.733246 3.963068 23 H 3.732682 4.016871 4.985578 4.436327 3.164692 16 17 18 19 20 16 O 0.000000 17 C 1.409719 0.000000 18 H 2.049594 1.102753 0.000000 19 H 2.081271 1.103955 1.780791 0.000000 20 C 2.858922 3.241513 4.327072 3.084198 0.000000 21 C 3.346051 3.241346 4.326876 3.084076 1.314569 22 H 3.165191 3.524213 4.538347 3.082235 1.087649 23 H 3.963002 3.523882 4.537951 3.081962 2.105812 21 22 23 21 C 0.000000 22 H 2.105821 0.000000 23 H 1.087645 2.473424 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 0.785268 -1.302545 0.185388 2 6 0 0.784808 1.302459 0.185052 3 6 0 -0.379841 -0.787121 -0.763254 4 1 0 -0.151049 -1.259283 -1.730011 5 6 0 -0.379680 0.786970 -0.763171 6 1 0 -0.151054 1.258938 -1.730079 7 1 0 0.689247 2.389398 0.141672 8 1 0 0.689781 -2.389478 0.142097 9 6 0 2.037195 0.773152 -0.532003 10 1 0 2.053150 1.159339 -1.558447 11 1 0 2.941590 1.161009 -0.053824 12 6 0 2.037245 -0.772989 -0.532109 13 1 0 2.052754 -1.159040 -1.558611 14 1 0 2.941958 -1.160828 -0.054485 15 8 0 -1.654956 1.149948 -0.299512 16 8 0 -1.655074 -1.150018 -0.299591 17 6 0 -2.354519 -0.000001 0.119391 18 1 0 -3.350726 0.000066 -0.353511 19 1 0 -2.504115 -0.000063 1.213163 20 6 0 0.493505 -0.657217 1.520901 21 6 0 0.493333 0.657352 1.520800 22 1 0 0.082585 -1.236640 2.344548 23 1 0 0.082222 1.236784 2.344340 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0266375 1.1861574 1.0791341 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 677.6406986537 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= 9.23D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Lowest energy guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\IRC calcs\endo\E2_endo_IRCTSE_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999814 0.000018 0.019284 0.000007 Ang= 2.21 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999505 -0.000026 -0.031456 -0.000009 Ang= -3.61 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.570224241 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0090 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 0.025509015 -0.008860613 -0.011819678 2 6 0.025314485 0.008799603 -0.011695998 3 6 -0.018709252 -0.008119081 0.003823054 4 1 0.011035167 -0.005209830 -0.003003083 5 6 -0.018523260 0.008182074 0.003667220 6 1 0.011033641 0.005204634 -0.003001993 7 1 -0.007442292 -0.001876851 0.007657235 8 1 -0.007443940 0.001880872 0.007652860 9 6 -0.010556131 -0.004987453 0.006281070 10 1 0.000577839 -0.000707400 0.000085314 11 1 -0.000876847 0.000382295 0.001282271 12 6 -0.010585416 0.004992716 0.006280096 13 1 0.000578994 0.000706103 0.000084493 14 1 -0.000871628 -0.000384006 0.001283375 15 8 0.005046437 -0.001469866 -0.001208477 16 8 0.005029847 0.001466757 -0.001210509 17 6 0.013648587 0.000000781 -0.000255462 18 1 -0.001733190 0.000000967 -0.000471158 19 1 -0.005226803 -0.000002294 -0.001647634 20 6 -0.002352477 0.033547068 -0.002418626 21 6 -0.002325772 -0.033540924 -0.002421893 22 1 -0.005563781 0.002018005 0.000529228 23 1 -0.005563224 -0.002023556 0.000528296 ------------------------------------------------------------------- Cartesian Forces: Max 0.033547068 RMS 0.009409498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025384357 RMS 0.003720910 Search for a local minimum. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 8 ITU= 0 -1 1 0 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00222 0.00589 0.01072 0.01293 0.02153 Eigenvalues --- 0.02184 0.02354 0.02532 0.03303 0.03426 Eigenvalues --- 0.04054 0.04200 0.04868 0.04968 0.05201 Eigenvalues --- 0.05286 0.05969 0.06115 0.06280 0.06756 Eigenvalues --- 0.06917 0.07130 0.07961 0.07981 0.08041 Eigenvalues --- 0.08059 0.09064 0.09522 0.10033 0.10562 Eigenvalues --- 0.11204 0.11890 0.12192 0.12298 0.12638 Eigenvalues --- 0.15030 0.15489 0.17160 0.19494 0.19738 Eigenvalues --- 0.23491 0.25735 0.28520 0.31031 0.32465 Eigenvalues --- 0.32477 0.33053 0.33060 0.33954 0.34527 Eigenvalues --- 0.34615 0.34902 0.34952 0.35277 0.35305 Eigenvalues --- 0.36653 0.36825 0.36999 0.40745 0.41379 Eigenvalues --- 0.41709 0.43536 0.61918 RFO step: Lambda=-2.08521541D-02 EMin= 2.21968085D-03 Quartic linear search produced a step of -0.01304. Iteration 1 RMS(Cart)= 0.06490714 RMS(Int)= 0.00481548 Iteration 2 RMS(Cart)= 0.00470514 RMS(Int)= 0.00256384 Iteration 3 RMS(Cart)= 0.00002177 RMS(Int)= 0.00256379 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00256379 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.00167 0.00330 0.00342 -0.20306 -0.20048 2.80119 R2 2.06354 0.00094 0.00000 0.00499 0.00499 2.06852 R3 2.90470 0.00379 -0.00009 0.01910 0.01913 2.92383 R4 2.85666 -0.00716 -0.00084 0.03310 0.03318 2.88984 R5 3.00038 0.00348 0.00342 -0.20184 -0.19926 2.80112 R6 2.06357 0.00094 0.00000 0.00502 0.00502 2.06859 R7 2.90478 0.00378 -0.00009 0.01910 0.01913 2.92390 R8 2.85677 -0.00717 -0.00084 0.03311 0.03318 2.88994 R9 2.07861 -0.00132 -0.00027 -0.00680 -0.00707 2.07155 R10 2.97460 -0.00639 -0.00087 0.09052 0.08825 3.06285 R11 2.65431 0.00685 0.00055 0.06820 0.06907 2.72337 R12 2.07864 -0.00132 -0.00027 -0.00677 -0.00704 2.07161 R13 2.65442 0.00686 0.00055 0.06818 0.06904 2.72345 R14 2.07266 0.00019 0.00019 0.01753 0.01773 2.09039 R15 2.06752 0.00111 0.00040 0.03516 0.03557 2.10308 R16 2.92178 0.00282 0.00016 0.01282 0.01334 2.93512 R17 2.07266 0.00019 0.00020 0.01755 0.01774 2.09041 R18 2.06755 0.00111 0.00040 0.03513 0.03553 2.10308 R19 2.66394 0.00139 0.00103 0.07351 0.07355 2.73749 R20 2.66398 0.00140 0.00103 0.07350 0.07354 2.73752 R21 2.08390 -0.00143 0.00006 0.01437 0.01443 2.09833 R22 2.08617 -0.00206 0.00010 0.02125 0.02135 2.10752 R23 2.48418 0.02538 0.00061 0.01894 0.02181 2.50599 R24 2.05536 -0.00038 -0.00005 -0.00442 -0.00447 2.05089 R25 2.05535 -0.00038 -0.00005 -0.00444 -0.00448 2.05087 A1 1.80819 0.00406 -0.00014 0.06170 0.06213 1.87033 A2 1.77918 0.00407 -0.00027 0.06793 0.07099 1.85017 A3 1.82093 0.00221 0.00009 0.06975 0.07237 1.89330 A4 1.97756 -0.00103 0.00018 -0.02548 -0.03357 1.94399 A5 2.02982 -0.00269 -0.00002 -0.04777 -0.05453 1.97529 A6 2.00702 -0.00390 0.00006 -0.07433 -0.08212 1.92490 A7 1.80828 0.00408 -0.00014 0.06184 0.06226 1.87054 A8 1.77948 0.00406 -0.00027 0.06778 0.07084 1.85031 A9 1.82114 0.00219 0.00009 0.06954 0.07216 1.89330 A10 1.97743 -0.00103 0.00018 -0.02548 -0.03356 1.94387 A11 2.02972 -0.00269 -0.00002 -0.04773 -0.05446 1.97526 A12 2.00681 -0.00389 0.00006 -0.07431 -0.08209 1.92472 A13 1.80601 0.00513 -0.00049 0.12413 0.12394 1.92994 A14 1.90116 0.00174 -0.00014 -0.00372 -0.00515 1.89600 A15 1.96597 0.00038 -0.00002 0.07102 0.06938 2.03534 A16 2.01449 -0.00429 0.00000 -0.14663 -0.14694 1.86755 A17 1.94773 -0.00300 0.00024 -0.03407 -0.04670 1.90103 A18 1.83220 0.00009 0.00037 -0.00789 -0.00780 1.82440 A19 1.90157 0.00168 -0.00014 -0.00394 -0.00538 1.89620 A20 1.80619 0.00515 -0.00049 0.12393 0.12370 1.92989 A21 1.96583 0.00039 -0.00002 0.07100 0.06935 2.03519 A22 2.01424 -0.00428 0.00000 -0.14648 -0.14677 1.86747 A23 1.83209 0.00011 0.00037 -0.00780 -0.00768 1.82441 A24 1.94763 -0.00301 0.00024 -0.03393 -0.04651 1.90112 A25 1.90410 -0.00049 -0.00004 -0.01780 -0.01753 1.88657 A26 1.92574 -0.00001 -0.00005 0.01497 0.01536 1.94110 A27 1.92240 0.00001 0.00007 -0.01627 -0.01744 1.90496 A28 1.84645 0.00034 0.00005 0.01327 0.01317 1.85962 A29 1.93054 -0.00136 0.00008 0.00728 0.00801 1.93855 A30 1.93318 0.00147 -0.00012 -0.00040 -0.00071 1.93247 A31 1.92246 0.00002 0.00007 -0.01623 -0.01739 1.90506 A32 1.90405 -0.00050 -0.00003 -0.01778 -0.01751 1.88654 A33 1.92583 0.00000 -0.00005 0.01496 0.01535 1.94118 A34 1.93055 -0.00135 0.00008 0.00729 0.00802 1.93857 A35 1.93315 0.00147 -0.00012 -0.00042 -0.00074 1.93242 A36 1.84637 0.00034 0.00005 0.01322 0.01313 1.85950 A37 1.91541 0.00131 -0.00023 0.01748 0.01790 1.93331 A38 1.91538 0.00132 -0.00023 0.01753 0.01796 1.93334 A39 1.90808 -0.00299 -0.00022 -0.02233 -0.02307 1.88501 A40 1.89739 0.00065 0.00025 0.03305 0.03403 1.93142 A41 1.94090 -0.00056 0.00001 0.01203 0.01170 1.95259 A42 1.89739 0.00065 0.00025 0.03304 0.03401 1.93140 A43 1.94084 -0.00056 0.00001 0.01203 0.01170 1.95254 A44 1.87808 0.00299 -0.00028 -0.06677 -0.06694 1.81114 A45 2.01181 -0.00266 0.00011 -0.02126 -0.02275 1.98906 A46 2.11125 0.00007 -0.00003 0.00119 0.00193 2.11317 A47 2.13263 0.00275 -0.00015 0.02087 0.02168 2.15431 A48 2.01172 -0.00266 0.00011 -0.02126 -0.02276 1.98897 A49 2.11130 0.00007 -0.00003 0.00119 0.00193 2.11323 A50 2.13262 0.00275 -0.00015 0.02086 0.02167 2.15429 D1 -1.01496 -0.00047 -0.00048 -0.11152 -0.11458 -1.12954 D2 3.11644 0.00076 -0.00016 -0.00785 -0.00732 3.10912 D3 1.09109 -0.00067 -0.00051 -0.03737 -0.03655 1.05454 D4 1.04198 0.00146 -0.00044 -0.09053 -0.09371 0.94827 D5 -1.10980 0.00270 -0.00011 0.01314 0.01354 -1.09626 D6 -3.13516 0.00127 -0.00046 -0.01637 -0.01568 3.13235 D7 3.13610 -0.00028 -0.00044 -0.11695 -0.12069 3.01540 D8 0.98431 0.00095 -0.00011 -0.01328 -0.01344 0.97087 D9 -1.04104 -0.00048 -0.00046 -0.04279 -0.04266 -1.08370 D10 1.12536 -0.00401 0.00027 -0.02329 -0.02282 1.10254 D11 -0.99678 -0.00203 0.00015 -0.01062 -0.01114 -1.00792 D12 -3.01810 -0.00215 0.00013 -0.02471 -0.02532 -3.04342 D13 3.05674 0.00248 0.00003 0.07483 0.07441 3.13115 D14 0.93460 0.00447 -0.00009 0.08750 0.08609 1.02069 D15 -1.08672 0.00434 -0.00011 0.07342 0.07191 -1.01481 D16 -0.83277 -0.00739 0.00029 -0.11455 -0.11077 -0.94354 D17 -2.95491 -0.00540 0.00017 -0.10188 -0.09909 -3.05401 D18 1.30696 -0.00553 0.00015 -0.11596 -0.11327 1.19369 D19 -1.05744 0.00213 -0.00005 0.03101 0.03021 -1.02724 D20 1.83961 0.00321 -0.00034 0.03740 0.03688 1.87649 D21 -3.03651 -0.00293 0.00007 -0.06597 -0.06387 -3.10037 D22 -0.13946 -0.00185 -0.00022 -0.05958 -0.05719 -0.19665 D23 0.87593 0.00654 -0.00028 0.12004 0.11602 0.99195 D24 -2.51021 0.00762 -0.00057 0.12643 0.12269 -2.38752 D25 -3.11641 -0.00076 0.00016 0.00783 0.00730 -3.10911 D26 1.01498 0.00047 0.00049 0.11152 0.11459 1.12956 D27 -1.09100 0.00066 0.00051 0.03734 0.03652 -1.05448 D28 1.10983 -0.00270 0.00011 -0.01319 -0.01360 1.09623 D29 -1.04197 -0.00146 0.00044 0.09050 0.09368 -0.94828 D30 3.13524 -0.00127 0.00046 0.01632 0.01562 -3.13232 D31 -0.98425 -0.00096 0.00011 0.01330 0.01348 -0.97077 D32 -3.13605 0.00028 0.00044 0.11699 0.12076 -3.01529 D33 1.04116 0.00047 0.00046 0.04282 0.04270 1.08386 D34 0.99716 0.00205 -0.00015 0.01082 0.01134 1.00849 D35 3.01855 0.00217 -0.00013 0.02496 0.02557 3.04411 D36 -1.12497 0.00403 -0.00027 0.02355 0.02307 -1.10191 D37 -0.93444 -0.00446 0.00009 -0.08737 -0.08596 -1.02039 D38 1.08695 -0.00434 0.00011 -0.07324 -0.07173 1.01523 D39 -3.05657 -0.00248 -0.00003 -0.07465 -0.07423 -3.13079 D40 2.95562 0.00539 -0.00017 0.10172 0.09895 3.05457 D41 -1.30618 0.00552 -0.00015 0.11586 0.11318 -1.19300 D42 0.83349 0.00738 -0.00029 0.11445 0.11067 0.94416 D43 1.05748 -0.00215 0.00005 -0.03125 -0.03044 1.02705 D44 -1.83940 -0.00323 0.00034 -0.03757 -0.03704 -1.87645 D45 3.03675 0.00293 -0.00007 0.06578 0.06369 3.10043 D46 0.13986 0.00185 0.00022 0.05946 0.05708 0.19694 D47 -0.87627 -0.00654 0.00028 -0.11995 -0.11594 -0.99221 D48 2.51002 -0.00761 0.00057 -0.12627 -0.12255 2.38748 D49 -0.00006 0.00000 0.00000 0.00002 0.00001 -0.00005 D50 2.02200 0.00507 -0.00071 0.06442 0.06196 2.08396 D51 -2.10956 -0.00139 -0.00011 -0.07714 -0.07481 -2.18437 D52 -2.02176 -0.00507 0.00070 -0.06477 -0.06229 -2.08405 D53 0.00030 -0.00001 0.00000 -0.00037 -0.00035 -0.00004 D54 2.15193 -0.00646 0.00060 -0.14193 -0.13711 2.01481 D55 2.10944 0.00140 0.00011 0.07725 0.07491 2.18435 D56 -2.15168 0.00646 -0.00060 0.14166 0.13685 -2.01483 D57 -0.00006 0.00001 0.00000 0.00010 0.00009 0.00003 D58 1.94942 0.00174 0.00022 0.01893 0.01869 1.96812 D59 -2.31105 0.00648 -0.00025 0.19858 0.19458 -2.11647 D60 -0.11681 -0.00061 0.00018 -0.00931 -0.00839 -0.12521 D61 -1.94969 -0.00170 -0.00022 -0.01888 -0.01863 -1.96832 D62 0.11691 0.00060 -0.00018 0.00915 0.00825 0.12516 D63 2.31070 -0.00647 0.00025 -0.19833 -0.19433 2.11637 D64 -0.00044 0.00001 0.00000 0.00005 0.00005 -0.00039 D65 2.10587 -0.00149 0.00005 -0.02808 -0.02784 2.07802 D66 -2.13585 -0.00099 0.00009 -0.00753 -0.00701 -2.14286 D67 -2.10676 0.00149 -0.00005 0.02824 0.02801 -2.07876 D68 -0.00046 0.00000 0.00000 0.00011 0.00011 -0.00035 D69 2.04101 0.00049 0.00004 0.02066 0.02094 2.06196 D70 2.13484 0.00100 -0.00009 0.00762 0.00711 2.14195 D71 -2.04204 -0.00049 -0.00004 -0.02051 -0.02079 -2.06283 D72 -0.00057 0.00000 0.00000 0.00005 0.00004 -0.00052 D73 -0.19602 -0.00060 0.00034 -0.01286 -0.01108 -0.20710 D74 -2.26489 -0.00003 0.00003 -0.05913 -0.05877 -2.32365 D75 1.95372 -0.00376 0.00022 -0.00501 -0.00455 1.94917 D76 0.19597 0.00060 -0.00034 0.01293 0.01115 0.20712 D77 2.26484 0.00003 -0.00003 0.05921 0.05885 2.32369 D78 -1.95380 0.00376 -0.00022 0.00508 0.00462 -1.94918 D79 0.00011 -0.00001 0.00000 -0.00004 -0.00004 0.00006 D80 2.89370 0.00066 -0.00027 0.00323 0.00348 2.89718 D81 -2.89364 -0.00067 0.00027 -0.00338 -0.00364 -2.89728 D82 -0.00005 0.00000 0.00000 -0.00011 -0.00011 -0.00016 Item Value Threshold Converged? Maximum Force 0.025384 0.000450 NO RMS Force 0.003721 0.000300 NO Maximum Displacement 0.308871 0.001800 NO RMS Displacement 0.066069 0.001200 NO Predicted change in Energy=-1.672287D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.807406 1.284056 0.114143 2 6 0 -0.807054 -1.284217 0.114543 3 6 0 0.343906 0.810408 -0.690487 4 1 0 0.242532 1.130784 -1.733930 5 6 0 0.344039 -0.810384 -0.690222 6 1 0 0.242666 -1.131040 -1.733611 7 1 0 -0.764630 -2.377978 0.126575 8 1 0 -0.765150 2.377794 0.125798 9 6 0 -2.074581 -0.776987 -0.613550 10 1 0 -2.060417 -1.175027 -1.645542 11 1 0 -2.998840 -1.170616 -0.134637 12 6 0 -2.074575 0.776212 -0.614060 13 1 0 -2.060050 1.173595 -1.646312 14 1 0 -2.999097 1.170106 -0.135882 15 8 0 1.655917 -1.171800 -0.215476 16 8 0 1.655701 1.172175 -0.215912 17 6 0 2.382966 0.000327 0.227258 18 1 0 3.414242 0.000357 -0.184362 19 1 0 2.537954 0.000577 1.331690 20 6 0 -0.712402 0.663211 1.508450 21 6 0 -0.712262 -0.662902 1.508715 22 1 0 -0.434236 1.261358 2.370243 23 1 0 -0.433834 -1.260622 2.370703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.568273 0.000000 3 C 1.482326 2.521951 0.000000 4 H 2.131017 3.217252 1.096216 0.000000 5 C 2.521806 1.482288 1.620792 2.206301 0.000000 6 H 3.217069 2.130973 2.206258 2.261824 1.096247 7 H 3.662305 1.094649 3.473075 4.097227 2.086542 8 H 1.094616 3.662268 2.086391 2.455412 3.472847 9 C 2.526494 1.547263 2.893929 3.203725 2.420065 10 H 3.273166 2.163502 3.261112 3.260084 2.612854 11 H 3.299954 2.208828 3.925223 4.284936 3.407827 12 C 1.547225 2.526428 2.419930 2.597849 2.893576 13 H 2.163452 3.272835 2.612377 2.304647 3.260357 14 H 2.208848 3.300222 3.407732 3.614342 3.925072 15 O 3.493971 2.487524 2.424078 3.099234 1.441190 16 O 2.487639 3.494027 1.441147 2.074401 2.424040 17 C 3.440818 3.440783 2.378288 3.115389 2.378287 18 H 4.422590 4.422535 3.215480 3.706584 3.215485 19 H 3.784333 3.784340 3.091743 3.993039 3.091772 20 C 1.529238 2.396750 2.443927 3.412265 2.849861 21 C 2.396774 1.529292 2.850021 3.826707 2.443940 22 H 2.286867 3.421569 3.190130 4.161647 3.776807 23 H 3.421550 2.286943 3.776894 4.798365 3.190150 6 7 8 9 10 6 H 0.000000 7 H 2.455564 0.000000 8 H 4.096951 4.755772 0.000000 9 C 2.597984 2.197027 3.494837 0.000000 10 H 2.305185 2.503309 4.175871 1.106185 0.000000 11 H 3.614643 2.552968 4.201001 1.112904 1.778621 12 C 3.203219 3.494769 2.197054 1.553199 2.207145 13 H 3.259059 4.175513 2.503445 2.207166 2.348621 14 H 4.284511 4.201265 2.552941 2.207729 2.942761 15 O 2.074530 2.725970 4.310180 3.772394 3.981989 16 O 3.099174 4.310323 2.725950 4.227571 4.621983 17 C 3.115427 3.946370 3.946300 4.602271 4.963113 18 H 3.706633 4.818312 4.818270 5.560184 5.786922 19 H 3.993116 4.244631 4.244507 5.065969 5.602765 20 C 3.826545 3.340828 2.203249 2.903892 3.891520 21 C 3.412289 2.203302 3.340821 2.524467 3.468304 22 H 4.798269 4.288120 2.528531 3.968451 4.970611 23 H 4.161710 2.528639 4.288058 3.439726 4.333973 11 12 13 14 15 11 H 0.000000 12 C 2.207771 0.000000 13 H 2.943096 1.106196 0.000000 14 H 2.340723 1.112900 1.778544 0.000000 15 O 4.655459 4.227315 4.621318 5.211527 0.000000 16 O 5.211529 3.772303 3.981565 4.655487 2.343975 17 C 5.519594 4.602118 4.962582 5.519679 1.448618 18 H 6.519300 5.560010 5.786334 6.519324 2.113440 19 H 5.846187 5.065864 5.602331 5.846410 2.132177 20 C 3.360128 2.524547 3.468310 2.861774 3.456605 21 C 2.861262 2.903983 3.891458 3.360689 2.973227 22 H 4.331988 3.439788 4.334016 3.587131 4.120065 23 H 3.586654 3.968568 4.970553 4.332665 3.326149 16 17 18 19 20 16 O 0.000000 17 C 1.448634 0.000000 18 H 2.113438 1.110388 0.000000 19 H 2.132155 1.115254 1.751084 0.000000 20 C 2.973278 3.414992 4.509344 3.321918 0.000000 21 C 3.456746 3.415032 4.509375 3.321965 1.326112 22 H 3.326258 3.757554 4.788206 3.391471 1.085285 23 H 4.120102 3.757488 4.788123 3.391415 2.126549 21 22 23 21 C 0.000000 22 H 2.126572 0.000000 23 H 1.085272 2.521981 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 0.751977 -1.284135 0.123442 2 6 0 0.752049 1.284138 0.122999 3 6 0 -0.378354 -0.810567 -0.710450 4 1 0 -0.250450 -1.131302 -1.750863 5 6 0 -0.378221 0.810225 -0.710714 6 1 0 -0.250210 1.130522 -1.751281 7 1 0 0.709516 2.377910 0.133591 8 1 0 0.709254 -2.377862 0.134370 9 6 0 2.037651 0.776466 -0.572357 10 1 0 2.049884 1.174168 -1.604505 11 1 0 2.949458 1.170104 -0.070151 12 6 0 2.037396 -0.776734 -0.572364 13 1 0 2.049141 -1.174453 -1.604522 14 1 0 2.949353 -1.170618 -0.070630 15 8 0 -1.701721 1.172007 -0.269705 16 8 0 -1.701890 -1.171968 -0.269375 17 6 0 -2.440026 0.000142 0.154718 18 1 0 -3.460466 0.000142 -0.283076 19 1 0 -2.623137 0.000280 1.254837 20 6 0 0.621540 -0.662816 1.514670 21 6 0 0.621618 0.663296 1.514501 22 1 0 0.321380 -1.260636 2.369281 23 1 0 0.321392 1.261345 2.368912 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0277084 1.1523315 1.0455037 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 672.2739737876 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= 9.30D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\IRC calcs\endo\E2_endo_IRCTSE_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999886 0.000060 -0.015088 0.000040 Ang= 1.73 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.569143427 A.U. after 12 cycles NFock= 12 Conv=0.76D-08 -V/T= 2.0095 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 -0.015214979 0.017216755 0.023162716 2 6 -0.015267134 -0.017215196 0.023211457 3 6 0.034007556 -0.045010464 -0.017308534 4 1 0.003570616 0.006479825 0.000325660 5 6 0.034017526 0.044972747 -0.017360561 6 1 0.003585571 -0.006481019 0.000342606 7 1 -0.005488366 -0.001405657 0.004519583 8 1 -0.005512151 0.001431384 0.004527396 9 6 -0.011104079 -0.005662425 -0.002218767 10 1 -0.001906478 0.002653926 0.004738385 11 1 0.011302925 0.002911082 -0.003326930 12 6 -0.011154449 0.005671253 -0.002229919 13 1 -0.001903068 -0.002656506 0.004743071 14 1 0.011302958 -0.002909691 -0.003310393 15 8 0.001746971 0.014824120 0.006037539 16 8 0.001763566 -0.014813996 0.006059659 17 6 -0.012926878 0.000004583 -0.004478961 18 1 -0.011048824 -0.000002781 -0.007884201 19 1 -0.012912081 -0.000006082 -0.006913318 20 6 0.007453383 0.014394891 -0.008032660 21 6 0.007479399 -0.014387778 -0.008063727 22 1 -0.005894429 0.001883590 0.001726412 23 1 -0.005897555 -0.001892560 0.001733486 ------------------------------------------------------------------- Cartesian Forces: Max 0.045010464 RMS 0.013097231 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033336700 RMS 0.006238885 Search for a local minimum. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 9 8 DE= 1.08D-03 DEPred=-1.67D-02 R=-6.46D-02 Trust test=-6.46D-02 RLast= 8.21D-01 DXMaxT set to 3.57D-01 ITU= -1 0 -1 1 0 0 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.51067. Iteration 1 RMS(Cart)= 0.03426737 RMS(Int)= 0.00126087 Iteration 2 RMS(Cart)= 0.00122269 RMS(Int)= 0.00064233 Iteration 3 RMS(Cart)= 0.00000113 RMS(Int)= 0.00064233 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00064233 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80119 0.03333 0.10238 0.00000 0.10259 2.90378 R2 2.06852 0.00127 -0.00255 0.00000 -0.00255 2.06598 R3 2.92383 0.00282 -0.00977 0.00000 -0.00980 2.91404 R4 2.88984 -0.00687 -0.01695 0.00000 -0.01719 2.87265 R5 2.80112 0.03334 0.10175 0.00000 0.10196 2.90308 R6 2.06859 0.00124 -0.00256 0.00000 -0.00256 2.06602 R7 2.92390 0.00281 -0.00977 0.00000 -0.00979 2.91411 R8 2.88994 -0.00689 -0.01694 0.00000 -0.01718 2.87276 R9 2.07155 0.00125 0.00361 0.00000 0.00361 2.07516 R10 3.06285 -0.02002 -0.04507 0.00000 -0.04477 3.01808 R11 2.72337 -0.01637 -0.03527 0.00000 -0.03536 2.68801 R12 2.07161 0.00124 0.00359 0.00000 0.00359 2.07520 R13 2.72345 -0.01639 -0.03526 0.00000 -0.03534 2.68811 R14 2.09039 -0.00540 -0.00905 0.00000 -0.00905 2.08133 R15 2.10308 -0.01185 -0.01816 0.00000 -0.01816 2.08492 R16 2.93512 0.00320 -0.00681 0.00000 -0.00688 2.92824 R17 2.09041 -0.00541 -0.00906 0.00000 -0.00906 2.08135 R18 2.10308 -0.01184 -0.01814 0.00000 -0.01814 2.08493 R19 2.73749 -0.02416 -0.03756 0.00000 -0.03728 2.70022 R20 2.73752 -0.02416 -0.03755 0.00000 -0.03727 2.70025 R21 2.09833 -0.00734 -0.00737 0.00000 -0.00737 2.09096 R22 2.10752 -0.00864 -0.01090 0.00000 -0.01090 2.09662 R23 2.50599 0.01328 -0.01114 0.00000 -0.01171 2.49428 R24 2.05089 0.00090 0.00228 0.00000 0.00228 2.05317 R25 2.05087 0.00091 0.00229 0.00000 0.00229 2.05316 A1 1.87033 0.00419 -0.03173 0.00000 -0.03192 1.83841 A2 1.85017 -0.00052 -0.03625 0.00000 -0.03718 1.81298 A3 1.89330 -0.00053 -0.03696 0.00000 -0.03767 1.85564 A4 1.94399 -0.00032 0.01714 0.00000 0.01927 1.96326 A5 1.97529 -0.00153 0.02785 0.00000 0.02957 2.00486 A6 1.92490 -0.00107 0.04194 0.00000 0.04401 1.96891 A7 1.87054 0.00417 -0.03179 0.00000 -0.03198 1.83856 A8 1.85031 -0.00052 -0.03617 0.00000 -0.03710 1.81321 A9 1.89330 -0.00052 -0.03685 0.00000 -0.03756 1.85574 A10 1.94387 -0.00031 0.01714 0.00000 0.01926 1.96313 A11 1.97526 -0.00153 0.02781 0.00000 0.02954 2.00479 A12 1.92472 -0.00107 0.04192 0.00000 0.04399 1.96871 A13 1.92994 0.00085 -0.06329 0.00000 -0.06339 1.86656 A14 1.89600 0.00135 0.00263 0.00000 0.00298 1.89899 A15 2.03534 -0.00449 -0.03543 0.00000 -0.03510 2.00025 A16 1.86755 0.00177 0.07504 0.00000 0.07511 1.94266 A17 1.90103 -0.00036 0.02385 0.00000 0.02701 1.92804 A18 1.82440 0.00143 0.00398 0.00000 0.00408 1.82848 A19 1.89620 0.00133 0.00275 0.00000 0.00310 1.89930 A20 1.92989 0.00086 -0.06317 0.00000 -0.06326 1.86663 A21 2.03519 -0.00448 -0.03542 0.00000 -0.03509 2.00010 A22 1.86747 0.00178 0.07495 0.00000 0.07502 1.94249 A23 1.82441 0.00143 0.00392 0.00000 0.00402 1.82843 A24 1.90112 -0.00037 0.02375 0.00000 0.02690 1.92802 A25 1.88657 0.00188 0.00895 0.00000 0.00887 1.89544 A26 1.94110 -0.00270 -0.00784 0.00000 -0.00795 1.93315 A27 1.90496 0.00062 0.00891 0.00000 0.00923 1.91418 A28 1.85962 0.00008 -0.00673 0.00000 -0.00669 1.85293 A29 1.93855 -0.00084 -0.00409 0.00000 -0.00424 1.93431 A30 1.93247 0.00093 0.00036 0.00000 0.00040 1.93287 A31 1.90506 0.00060 0.00888 0.00000 0.00920 1.91426 A32 1.88654 0.00188 0.00894 0.00000 0.00886 1.89540 A33 1.94118 -0.00270 -0.00784 0.00000 -0.00795 1.93323 A34 1.93857 -0.00084 -0.00410 0.00000 -0.00425 1.93432 A35 1.93242 0.00094 0.00038 0.00000 0.00041 1.93283 A36 1.85950 0.00008 -0.00670 0.00000 -0.00667 1.85283 A37 1.93331 -0.00716 -0.00914 0.00000 -0.00934 1.92397 A38 1.93334 -0.00717 -0.00917 0.00000 -0.00937 1.92397 A39 1.88501 0.01143 0.01178 0.00000 0.01193 1.89694 A40 1.93142 -0.00610 -0.01738 0.00000 -0.01756 1.91386 A41 1.95259 -0.00588 -0.00597 0.00000 -0.00589 1.94670 A42 1.93140 -0.00610 -0.01737 0.00000 -0.01756 1.91385 A43 1.95254 -0.00587 -0.00598 0.00000 -0.00589 1.94665 A44 1.81114 0.01178 0.03418 0.00000 0.03415 1.84529 A45 1.98906 0.00013 0.01162 0.00000 0.01203 2.00109 A46 2.11317 -0.00023 -0.00098 0.00000 -0.00118 2.11200 A47 2.15431 0.00077 -0.01107 0.00000 -0.01131 2.14300 A48 1.98897 0.00014 0.01162 0.00000 0.01203 2.00100 A49 2.11323 -0.00024 -0.00099 0.00000 -0.00118 2.11205 A50 2.15429 0.00077 -0.01107 0.00000 -0.01131 2.14298 D1 -1.12954 0.00309 0.05851 0.00000 0.05923 -1.07031 D2 3.10912 -0.00035 0.00374 0.00000 0.00356 3.11268 D3 1.05454 -0.00031 0.01866 0.00000 0.01830 1.07284 D4 0.94827 0.00454 0.04786 0.00000 0.04860 0.99687 D5 -1.09626 0.00110 -0.00692 0.00000 -0.00707 -1.10333 D6 3.13235 0.00114 0.00801 0.00000 0.00767 3.14001 D7 3.01540 0.00275 0.06163 0.00000 0.06255 3.07796 D8 0.97087 -0.00069 0.00686 0.00000 0.00689 0.97776 D9 -1.08370 -0.00065 0.02179 0.00000 0.02162 -1.06208 D10 1.10254 -0.00160 0.01165 0.00000 0.01161 1.11416 D11 -1.00792 -0.00207 0.00569 0.00000 0.00585 -1.00207 D12 -3.04342 -0.00178 0.01293 0.00000 0.01312 -3.03030 D13 3.13115 0.00292 -0.03800 0.00000 -0.03790 3.09325 D14 1.02069 0.00245 -0.04396 0.00000 -0.04366 0.97702 D15 -1.01481 0.00273 -0.03672 0.00000 -0.03640 -1.05121 D16 -0.94354 -0.00014 0.05657 0.00000 0.05576 -0.88778 D17 -3.05401 -0.00061 0.05060 0.00000 0.05000 -3.00401 D18 1.19369 -0.00032 0.05785 0.00000 0.05726 1.25095 D19 -1.02724 0.00143 -0.01543 0.00000 -0.01524 -1.04248 D20 1.87649 0.00450 -0.01883 0.00000 -0.01878 1.85770 D21 -3.10037 -0.00251 0.03261 0.00000 0.03215 -3.06823 D22 -0.19665 0.00056 0.02921 0.00000 0.02860 -0.16805 D23 0.99195 -0.00007 -0.05925 0.00000 -0.05838 0.93356 D24 -2.38752 0.00299 -0.06266 0.00000 -0.06192 -2.44944 D25 -3.10911 0.00035 -0.00373 0.00000 -0.00355 -3.11266 D26 1.12956 -0.00308 -0.05852 0.00000 -0.05924 1.07033 D27 -1.05448 0.00031 -0.01865 0.00000 -0.01829 -1.07277 D28 1.09623 -0.00110 0.00695 0.00000 0.00710 1.10334 D29 -0.94828 -0.00454 -0.04784 0.00000 -0.04858 -0.99686 D30 -3.13232 -0.00115 -0.00798 0.00000 -0.00763 -3.13996 D31 -0.97077 0.00069 -0.00688 0.00000 -0.00691 -0.97768 D32 -3.01529 -0.00275 -0.06167 0.00000 -0.06259 -3.07788 D33 1.08386 0.00064 -0.02181 0.00000 -0.02165 1.06221 D34 1.00849 0.00206 -0.00579 0.00000 -0.00595 1.00254 D35 3.04411 0.00177 -0.01306 0.00000 -0.01324 3.03087 D36 -1.10191 0.00159 -0.01178 0.00000 -0.01174 -1.11365 D37 -1.02039 -0.00244 0.04390 0.00000 0.04359 -0.97680 D38 1.01523 -0.00273 0.03663 0.00000 0.03631 1.05153 D39 -3.13079 -0.00292 0.03791 0.00000 0.03781 -3.09299 D40 3.05457 0.00061 -0.05053 0.00000 -0.04992 3.00464 D41 -1.19300 0.00032 -0.05780 0.00000 -0.05721 -1.25021 D42 0.94416 0.00013 -0.05652 0.00000 -0.05571 0.88845 D43 1.02705 -0.00142 0.01554 0.00000 0.01536 1.04240 D44 -1.87645 -0.00449 0.01892 0.00000 0.01887 -1.85758 D45 3.10043 0.00250 -0.03252 0.00000 -0.03206 3.06837 D46 0.19694 -0.00057 -0.02915 0.00000 -0.02855 0.16839 D47 -0.99221 0.00008 0.05921 0.00000 0.05834 -0.93387 D48 2.38748 -0.00299 0.06258 0.00000 0.06185 2.44933 D49 -0.00005 0.00000 -0.00001 0.00000 -0.00001 -0.00005 D50 2.08396 0.00274 -0.03164 0.00000 -0.03133 2.05263 D51 -2.18437 0.00375 0.03820 0.00000 0.03764 -2.14673 D52 -2.08405 -0.00273 0.03181 0.00000 0.03150 -2.05255 D53 -0.00004 0.00000 0.00018 0.00000 0.00017 0.00013 D54 2.01481 0.00101 0.07002 0.00000 0.06914 2.08396 D55 2.18435 -0.00375 -0.03825 0.00000 -0.03769 2.14666 D56 -2.01483 -0.00101 -0.06989 0.00000 -0.06901 -2.08384 D57 0.00003 0.00000 -0.00005 0.00000 -0.00004 -0.00001 D58 1.96812 0.00067 -0.00955 0.00000 -0.00941 1.95870 D59 -2.11647 -0.00201 -0.09937 0.00000 -0.09841 -2.21488 D60 -0.12521 0.00056 0.00429 0.00000 0.00410 -0.12111 D61 -1.96832 -0.00066 0.00952 0.00000 0.00938 -1.95894 D62 0.12516 -0.00056 -0.00421 0.00000 -0.00402 0.12114 D63 2.11637 0.00202 0.09924 0.00000 0.09828 2.21465 D64 -0.00039 0.00000 -0.00003 0.00000 -0.00003 -0.00041 D65 2.07802 0.00219 0.01422 0.00000 0.01418 2.09221 D66 -2.14286 0.00237 0.00358 0.00000 0.00348 -2.13938 D67 -2.07876 -0.00219 -0.01430 0.00000 -0.01427 -2.09302 D68 -0.00035 0.00000 -0.00006 0.00000 -0.00006 -0.00040 D69 2.06196 0.00017 -0.01070 0.00000 -0.01076 2.05120 D70 2.14195 -0.00236 -0.00363 0.00000 -0.00353 2.13842 D71 -2.06283 -0.00017 0.01062 0.00000 0.01068 -2.05215 D72 -0.00052 0.00000 -0.00002 0.00000 -0.00002 -0.00055 D73 -0.20710 -0.00064 0.00566 0.00000 0.00529 -0.20181 D74 -2.32365 0.00328 0.03001 0.00000 0.02992 -2.29373 D75 1.94917 -0.00393 0.00232 0.00000 0.00226 1.95144 D76 0.20712 0.00064 -0.00569 0.00000 -0.00533 0.20180 D77 2.32369 -0.00328 -0.03005 0.00000 -0.02996 2.29373 D78 -1.94918 0.00394 -0.00236 0.00000 -0.00230 -1.95148 D79 0.00006 0.00000 0.00002 0.00000 0.00002 0.00009 D80 2.89718 0.00299 -0.00178 0.00000 -0.00190 2.89528 D81 -2.89728 -0.00299 0.00186 0.00000 0.00198 -2.89529 D82 -0.00016 0.00000 0.00006 0.00000 0.00006 -0.00010 Item Value Threshold Converged? Maximum Force 0.033337 0.000450 NO RMS Force 0.006239 0.000300 NO Maximum Displacement 0.160625 0.001800 NO RMS Displacement 0.034132 0.001200 NO Predicted change in Energy=-5.826725D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.831041 1.293988 0.136420 2 6 0 -0.830533 -1.294039 0.136749 3 6 0 0.353498 0.798533 -0.707719 4 1 0 0.213247 1.197322 -1.721216 5 6 0 0.353532 -0.798568 -0.707374 6 1 0 0.213415 -1.197626 -1.720809 7 1 0 -0.758884 -2.384900 0.123385 8 1 0 -0.759590 2.384832 0.122669 9 6 0 -2.068773 -0.775150 -0.621891 10 1 0 -2.040151 -1.167082 -1.650794 11 1 0 -2.996379 -1.165854 -0.170058 12 6 0 -2.068847 0.774406 -0.622370 13 1 0 -2.039848 1.165719 -1.651504 14 1 0 -2.996756 1.165260 -0.171275 15 8 0 1.633163 -1.160866 -0.202643 16 8 0 1.633041 1.161166 -0.203151 17 6 0 2.333736 0.000274 0.247560 18 1 0 3.359510 0.000243 -0.167298 19 1 0 2.455346 0.000554 1.350359 20 6 0 -0.672179 0.660147 1.508953 21 6 0 -0.671973 -0.659768 1.509181 22 1 0 -0.349310 1.248661 2.363279 23 1 0 -0.348835 -1.247867 2.363680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.588027 0.000000 3 C 1.536613 2.548316 0.000000 4 H 2.133236 3.278474 1.098126 0.000000 5 C 2.548331 1.536244 1.597101 2.243018 0.000000 6 H 3.278465 2.132990 2.242906 2.394948 1.098148 7 H 3.679618 1.093293 3.473092 4.144865 2.108098 8 H 1.093268 3.679582 2.108282 2.399272 3.473046 9 C 2.527518 1.542082 2.889851 3.210417 2.423926 10 H 3.273064 2.162083 3.237682 3.266981 2.599146 11 H 3.291419 2.191221 3.920404 4.276960 3.412551 12 C 1.542041 2.527479 2.423968 2.567932 2.889532 13 H 2.162022 3.272721 2.598780 2.254394 3.236985 14 H 2.191248 3.291740 3.412691 3.564753 3.920262 15 O 3.494792 2.490526 2.394137 3.143768 1.422487 16 O 2.490914 3.494677 1.422436 2.078857 2.394148 17 C 3.420799 3.420545 2.339043 3.131370 2.339073 18 H 4.396218 4.395915 3.156807 3.707645 3.156847 19 H 3.734563 3.734411 3.047987 3.986708 3.048030 20 C 1.520144 2.393086 2.446384 3.392127 2.844651 21 C 2.393102 1.520201 2.844798 3.829865 2.446231 22 H 2.278819 3.413844 3.182386 4.123373 3.756866 23 H 3.413830 2.278900 3.756929 4.793878 3.182227 6 7 8 9 10 6 H 0.000000 7 H 2.399174 0.000000 8 H 4.144775 4.769732 0.000000 9 C 2.567974 2.205117 3.500546 0.000000 10 H 2.254860 2.504483 4.171463 1.101395 0.000000 11 H 3.564915 2.564871 4.206695 1.103293 1.762655 12 C 3.210016 3.500481 2.205155 1.549557 2.197239 13 H 3.266098 4.171090 2.504593 2.197251 2.332802 14 H 4.276621 4.206962 2.564892 2.197590 2.922993 15 O 2.078910 2.706740 4.289880 3.745514 3.948470 16 O 3.143648 4.289816 2.707065 4.198582 4.583530 17 C 3.131327 3.907528 3.907734 4.554044 4.908906 18 H 3.707587 4.768078 4.768368 5.502194 5.720117 19 H 3.986724 4.186542 4.186624 4.995912 5.529899 20 C 3.829747 3.346584 2.214489 2.924218 3.897963 21 C 3.392056 2.214513 3.346593 2.550654 3.480621 22 H 4.793825 4.288081 2.545494 3.995448 4.980717 23 H 4.123312 2.545566 4.288048 3.477827 4.356957 11 12 13 14 15 11 H 0.000000 12 C 2.197615 0.000000 13 H 2.923331 1.101401 0.000000 14 H 2.331114 1.103299 1.762597 0.000000 15 O 4.629659 4.198372 4.582925 5.181505 0.000000 16 O 5.181472 3.745571 3.948146 4.629909 2.322032 17 C 5.472147 4.553987 4.908456 5.472364 1.428892 18 H 6.461974 5.502134 5.719638 6.462151 2.080792 19 H 5.778709 4.995882 5.529517 5.779043 2.106347 20 C 3.399303 2.550740 3.480604 2.912382 3.400036 21 C 2.911843 2.924316 3.897873 3.399894 2.914635 22 H 4.388012 3.477905 4.356980 3.666045 4.039799 23 H 3.665521 3.995563 4.980625 4.388698 3.243748 16 17 18 19 20 16 O 0.000000 17 C 1.428910 0.000000 18 H 2.080798 1.106489 0.000000 19 H 2.106324 1.109484 1.766577 0.000000 20 C 2.914852 3.325969 4.415858 3.200254 0.000000 21 C 3.400144 3.325904 4.415773 3.200215 1.319915 22 H 3.244062 3.637784 4.660227 3.232627 1.086492 23 H 4.039790 3.637583 4.659984 3.232461 2.115568 21 22 23 21 C 0.000000 22 H 2.115584 0.000000 23 H 1.086484 2.496529 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 0.769862 -1.294035 0.155186 2 6 0 0.769668 1.293992 0.154774 3 6 0 -0.378855 -0.798683 -0.737144 4 1 0 -0.197046 -1.197775 -1.743897 5 6 0 -0.378701 0.798418 -0.737246 6 1 0 -0.196929 1.197173 -1.744163 7 1 0 0.698768 2.384858 0.138167 8 1 0 0.698900 -2.384875 0.138809 9 6 0 2.038027 0.774747 -0.552099 10 1 0 2.051840 1.166390 -1.581417 11 1 0 2.946293 1.165472 -0.062567 12 6 0 2.037925 -0.774810 -0.552143 13 1 0 2.051271 -1.166411 -1.581489 14 1 0 2.946426 -1.165643 -0.063119 15 8 0 -1.677982 1.161006 -0.285727 16 8 0 -1.678133 -1.161026 -0.285584 17 6 0 -2.396644 0.000074 0.135574 18 1 0 -3.404467 0.000105 -0.321164 19 1 0 -2.563554 0.000121 1.232431 20 6 0 0.554706 -0.659787 1.519838 21 6 0 0.554658 0.660128 1.519691 22 1 0 0.196863 -1.248022 2.360310 23 1 0 0.196688 1.248507 2.359997 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0255580 1.1691895 1.0625181 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 674.8358434024 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= 9.36D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Lowest energy guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\IRC calcs\endo\E2_endo_IRCTSE_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 0.000035 -0.007234 0.000020 Ang= 0.83 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 -0.000025 0.007858 -0.000020 Ang= -0.90 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.575424858 A.U. after 9 cycles NFock= 9 Conv=0.29D-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 0.009004892 0.002300129 0.003028650 2 6 0.008850024 -0.002342870 0.003136057 3 6 0.004518239 -0.025293520 -0.004321068 4 1 0.007655138 0.000287492 -0.001087017 5 6 0.004649764 0.025320042 -0.004448354 6 1 0.007659567 -0.000291424 -0.001077593 7 1 -0.006668281 -0.001540448 0.006195775 8 1 -0.006680937 0.001554940 0.006197762 9 6 -0.010918520 -0.005528478 0.002342220 10 1 -0.000671046 0.000932892 0.002431632 11 1 0.005264891 0.001675313 -0.000897999 12 6 -0.010958858 0.005535562 0.002336257 13 1 -0.000668841 -0.000934948 0.002433641 14 1 0.005267271 -0.001674897 -0.000889193 15 8 0.003126124 0.007401360 0.002289834 16 8 0.003125132 -0.007398306 0.002299829 17 6 -0.000137135 0.000002698 -0.003196495 18 1 -0.006457066 -0.000000884 -0.004096970 19 1 -0.009018885 -0.000004202 -0.004417351 20 6 0.002199090 0.024455026 -0.005282945 21 6 0.002225676 -0.024448102 -0.005300745 22 1 -0.005682622 0.001916240 0.001160541 23 1 -0.005683616 -0.001923618 0.001163534 ------------------------------------------------------------------- Cartesian Forces: Max 0.025320042 RMS 0.007493979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019272670 RMS 0.003832297 Search for a local minimum. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 8 10 ITU= 0 -1 0 -1 1 0 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00595 0.01060 0.01310 0.01776 0.02152 Eigenvalues --- 0.02233 0.02472 0.02555 0.02714 0.03322 Eigenvalues --- 0.04016 0.04431 0.04939 0.05214 0.05238 Eigenvalues --- 0.05668 0.05743 0.05781 0.06828 0.06886 Eigenvalues --- 0.06925 0.07009 0.07876 0.07896 0.07979 Eigenvalues --- 0.07983 0.08791 0.09250 0.09296 0.10793 Eigenvalues --- 0.11456 0.11878 0.12067 0.12214 0.12523 Eigenvalues --- 0.15031 0.15501 0.17338 0.19351 0.19653 Eigenvalues --- 0.25480 0.27931 0.28497 0.31007 0.32465 Eigenvalues --- 0.32517 0.33021 0.33060 0.33802 0.34063 Eigenvalues --- 0.34888 0.34903 0.34970 0.35277 0.35282 Eigenvalues --- 0.36662 0.36825 0.36925 0.40263 0.40577 Eigenvalues --- 0.41406 0.43292 0.50492 RFO step: Lambda=-2.41982763D-02 EMin= 5.94987801D-03 Quartic linear search produced a step of -0.00058. Maximum step size ( 0.357) exceeded in Quadratic search. -- Step size scaled by 0.833 Iteration 1 RMS(Cart)= 0.07197876 RMS(Int)= 0.00220968 Iteration 2 RMS(Cart)= 0.00251678 RMS(Int)= 0.00121828 Iteration 3 RMS(Cart)= 0.00000579 RMS(Int)= 0.00121827 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00121827 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90378 0.01430 0.00006 0.14617 0.14616 3.04993 R2 2.06598 0.00104 0.00000 0.00323 0.00323 2.06921 R3 2.91404 0.00316 -0.00001 0.01750 0.01751 2.93154 R4 2.87265 -0.00704 -0.00001 0.00671 0.00679 2.87944 R5 2.90308 0.01442 0.00006 0.14813 0.14811 3.05119 R6 2.06602 0.00102 0.00000 0.00319 0.00319 2.06922 R7 2.91411 0.00314 -0.00001 0.01741 0.01741 2.93152 R8 2.87276 -0.00706 -0.00001 0.00664 0.00671 2.87948 R9 2.07516 0.00013 0.00000 0.01012 0.01012 2.08528 R10 3.01808 -0.01354 -0.00003 -0.05132 -0.05161 2.96648 R11 2.68801 -0.00537 -0.00002 -0.03971 -0.03974 2.64828 R12 2.07520 0.00012 0.00000 0.01010 0.01010 2.08530 R13 2.68811 -0.00537 -0.00002 -0.03965 -0.03968 2.64843 R14 2.08133 -0.00262 -0.00001 -0.01246 -0.01246 2.06887 R15 2.08492 -0.00539 -0.00001 -0.02494 -0.02495 2.05997 R16 2.92824 0.00282 0.00000 0.02020 0.02022 2.94845 R17 2.08135 -0.00262 -0.00001 -0.01247 -0.01248 2.06887 R18 2.08493 -0.00539 -0.00001 -0.02494 -0.02495 2.05999 R19 2.70022 -0.01202 -0.00002 -0.07816 -0.07815 2.62206 R20 2.70025 -0.01202 -0.00002 -0.07813 -0.07812 2.62213 R21 2.09096 -0.00445 0.00000 -0.00538 -0.00539 2.08558 R22 2.09662 -0.00538 -0.00001 -0.01241 -0.01242 2.08421 R23 2.49428 0.01927 -0.00001 0.07407 0.07427 2.56855 R24 2.05317 0.00026 0.00000 0.00225 0.00225 2.05542 R25 2.05316 0.00027 0.00000 0.00226 0.00226 2.05542 A1 1.83841 0.00429 -0.00002 0.06497 0.06571 1.90412 A2 1.81298 0.00204 -0.00002 0.06136 0.06211 1.87510 A3 1.85564 0.00100 -0.00002 0.03552 0.03757 1.89321 A4 1.96326 -0.00092 0.00001 -0.02285 -0.02927 1.93399 A5 2.00486 -0.00230 0.00001 -0.04182 -0.04663 1.95824 A6 1.96891 -0.00282 0.00002 -0.06873 -0.07198 1.89693 A7 1.83856 0.00429 -0.00002 0.06518 0.06591 1.90447 A8 1.81321 0.00203 -0.00002 0.06111 0.06185 1.87506 A9 1.85574 0.00099 -0.00002 0.03524 0.03729 1.89303 A10 1.96313 -0.00092 0.00001 -0.02280 -0.02920 1.93393 A11 2.00479 -0.00231 0.00001 -0.04181 -0.04660 1.95820 A12 1.96871 -0.00281 0.00002 -0.06860 -0.07183 1.89688 A13 1.86656 0.00322 -0.00004 0.06980 0.07032 1.93688 A14 1.89899 0.00181 0.00000 -0.00371 -0.00423 1.89476 A15 2.00025 -0.00226 -0.00002 0.01771 0.01794 2.01818 A16 1.94266 -0.00152 0.00004 -0.02689 -0.02768 1.91498 A17 1.92804 -0.00206 0.00001 -0.04712 -0.04876 1.87928 A18 1.82848 0.00067 0.00000 -0.01367 -0.01373 1.81475 A19 1.89930 0.00176 0.00000 -0.00419 -0.00471 1.89459 A20 1.86663 0.00324 -0.00004 0.06988 0.07039 1.93703 A21 2.00010 -0.00225 -0.00002 0.01783 0.01805 2.01815 A22 1.94249 -0.00151 0.00004 -0.02673 -0.02750 1.91498 A23 1.82843 0.00069 0.00000 -0.01358 -0.01364 1.81479 A24 1.92802 -0.00206 0.00001 -0.04710 -0.04873 1.87929 A25 1.89544 0.00072 0.00001 0.00188 0.00213 1.89757 A26 1.93315 -0.00126 0.00000 -0.00505 -0.00481 1.92833 A27 1.91418 0.00011 0.00000 -0.00184 -0.00264 1.91154 A28 1.85293 0.00018 0.00000 0.00714 0.00701 1.85994 A29 1.93431 -0.00122 0.00000 -0.00245 -0.00231 1.93200 A30 1.93287 0.00144 0.00000 0.00054 0.00086 1.93372 A31 1.91426 0.00011 0.00000 -0.00182 -0.00261 1.91165 A32 1.89540 0.00071 0.00001 0.00179 0.00203 1.89743 A33 1.93323 -0.00125 0.00000 -0.00501 -0.00478 1.92845 A34 1.93432 -0.00122 0.00000 -0.00242 -0.00229 1.93204 A35 1.93283 0.00144 0.00000 0.00050 0.00081 1.93364 A36 1.85283 0.00018 0.00000 0.00718 0.00706 1.85989 A37 1.92397 -0.00291 0.00000 0.01999 0.02008 1.94406 A38 1.92397 -0.00290 0.00000 0.02007 0.02016 1.94413 A39 1.89694 0.00432 0.00001 -0.00976 -0.00984 1.88709 A40 1.91386 -0.00272 -0.00001 0.00462 0.00483 1.91869 A41 1.94670 -0.00319 0.00000 -0.02473 -0.02564 1.92106 A42 1.91385 -0.00272 -0.00001 0.00461 0.00483 1.91867 A43 1.94665 -0.00319 0.00000 -0.02470 -0.02561 1.92104 A44 1.84529 0.00737 0.00002 0.05197 0.05210 1.89739 A45 2.00109 -0.00151 0.00001 -0.01105 -0.01188 1.98920 A46 2.11200 0.00008 0.00000 -0.00342 -0.00358 2.10842 A47 2.14300 0.00180 -0.00001 0.02509 0.02508 2.16808 A48 2.00100 -0.00150 0.00001 -0.01107 -0.01191 1.98909 A49 2.11205 0.00008 0.00000 -0.00340 -0.00355 2.10850 A50 2.14298 0.00180 -0.00001 0.02511 0.02510 2.16808 D1 -1.07031 0.00127 0.00003 0.00342 0.00271 -1.06760 D2 3.11268 0.00024 0.00000 -0.00247 -0.00301 3.10968 D3 1.07284 -0.00047 0.00001 0.00641 0.00628 1.07912 D4 0.99687 0.00298 0.00003 0.03302 0.03316 1.03003 D5 -1.10333 0.00195 0.00000 0.02713 0.02745 -1.07588 D6 3.14001 0.00125 0.00000 0.03601 0.03673 -3.10644 D7 3.07796 0.00120 0.00003 0.00004 -0.00029 3.07766 D8 0.97776 0.00017 0.00000 -0.00585 -0.00601 0.97175 D9 -1.06208 -0.00053 0.00001 0.00303 0.00328 -1.05880 D10 1.11416 -0.00316 0.00001 -0.02635 -0.02696 1.08720 D11 -1.00207 -0.00218 0.00000 -0.02338 -0.02383 -1.02590 D12 -3.03030 -0.00211 0.00001 -0.03030 -0.03086 -3.06116 D13 3.09325 0.00258 -0.00002 0.07375 0.07251 -3.11743 D14 0.97702 0.00357 -0.00002 0.07672 0.07564 1.05267 D15 -1.05121 0.00363 -0.00002 0.06980 0.06861 -0.98259 D16 -0.88778 -0.00420 0.00003 -0.07167 -0.07023 -0.95801 D17 -3.00401 -0.00322 0.00003 -0.06870 -0.06709 -3.07110 D18 1.25095 -0.00316 0.00003 -0.07562 -0.07412 1.17682 D19 -1.04248 0.00202 -0.00001 0.01306 0.01332 -1.02916 D20 1.85770 0.00391 -0.00001 0.06304 0.06305 1.92076 D21 -3.06823 -0.00265 0.00002 -0.06735 -0.06563 -3.13385 D22 -0.16805 -0.00076 0.00002 -0.01737 -0.01589 -0.18394 D23 0.93356 0.00363 -0.00003 0.07275 0.07089 1.00445 D24 -2.44944 0.00552 -0.00004 0.12273 0.12062 -2.32882 D25 -3.11266 -0.00023 0.00000 0.00253 0.00307 -3.10959 D26 1.07033 -0.00126 -0.00003 -0.00334 -0.00262 1.06771 D27 -1.07277 0.00046 -0.00001 -0.00649 -0.00636 -1.07913 D28 1.10334 -0.00195 0.00000 -0.02714 -0.02748 1.07585 D29 -0.99686 -0.00298 -0.00003 -0.03302 -0.03317 -1.03003 D30 -3.13996 -0.00126 0.00000 -0.03617 -0.03691 3.10632 D31 -0.97768 -0.00017 0.00000 0.00591 0.00608 -0.97161 D32 -3.07788 -0.00120 -0.00003 0.00003 0.00039 -3.07750 D33 1.06221 0.00052 -0.00001 -0.00312 -0.00335 1.05886 D34 1.00254 0.00219 0.00000 0.02361 0.02405 1.02660 D35 3.03087 0.00212 -0.00001 0.03050 0.03106 3.06193 D36 -1.11365 0.00317 -0.00001 0.02657 0.02718 -1.08647 D37 -0.97680 -0.00356 0.00002 -0.07661 -0.07554 -1.05234 D38 1.05153 -0.00363 0.00002 -0.06973 -0.06854 0.98299 D39 -3.09299 -0.00258 0.00002 -0.07366 -0.07242 3.11778 D40 3.00464 0.00321 -0.00003 0.06851 0.06690 3.07155 D41 -1.25021 0.00315 -0.00003 0.07539 0.07391 -1.17630 D42 0.88845 0.00419 -0.00003 0.07146 0.07003 0.95848 D43 1.04240 -0.00203 0.00001 -0.01330 -0.01355 1.02885 D44 -1.85758 -0.00392 0.00001 -0.06331 -0.06333 -1.92091 D45 3.06837 0.00264 -0.00002 0.06719 0.06547 3.13385 D46 0.16839 0.00075 -0.00002 0.01717 0.01569 0.18408 D47 -0.93387 -0.00362 0.00003 -0.07258 -0.07072 -1.00459 D48 2.44933 -0.00551 0.00004 -0.12260 -0.12050 2.32883 D49 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00006 D50 2.05263 0.00416 -0.00002 0.06721 0.06679 2.11942 D51 -2.14673 0.00132 0.00002 -0.01104 -0.01101 -2.15774 D52 -2.05255 -0.00416 0.00002 -0.06733 -0.06690 -2.11946 D53 0.00013 0.00000 0.00000 -0.00012 -0.00011 0.00001 D54 2.08396 -0.00284 0.00004 -0.07837 -0.07791 2.00605 D55 2.14666 -0.00132 -0.00002 0.01110 0.01107 2.15773 D56 -2.08384 0.00284 -0.00004 0.07832 0.07786 -2.00599 D57 -0.00001 0.00000 0.00000 0.00006 0.00006 0.00005 D58 1.95870 0.00132 -0.00001 0.00341 0.00292 1.96162 D59 -2.21488 0.00238 -0.00006 0.07164 0.07014 -2.14474 D60 -0.12111 -0.00010 0.00000 0.00729 0.00753 -0.11358 D61 -1.95894 -0.00129 0.00001 -0.00305 -0.00256 -1.96150 D62 0.12114 0.00009 0.00000 -0.00739 -0.00764 0.11350 D63 2.21465 -0.00237 0.00006 -0.07148 -0.06997 2.14468 D64 -0.00041 0.00001 0.00000 0.00013 0.00014 -0.00028 D65 2.09221 0.00019 0.00001 -0.00035 -0.00046 2.09175 D66 -2.13938 0.00056 0.00000 0.00735 0.00737 -2.13201 D67 -2.09302 -0.00018 -0.00001 0.00054 0.00065 -2.09237 D68 -0.00040 0.00000 0.00000 0.00005 0.00005 -0.00035 D69 2.05120 0.00037 -0.00001 0.00776 0.00788 2.05908 D70 2.13842 -0.00055 0.00000 -0.00711 -0.00713 2.13129 D71 -2.05215 -0.00036 0.00001 -0.00760 -0.00772 -2.05987 D72 -0.00055 0.00000 0.00000 0.00010 0.00010 -0.00044 D73 -0.20181 -0.00074 0.00000 0.01302 0.01340 -0.18840 D74 -2.29373 0.00158 0.00002 0.01057 0.01065 -2.28308 D75 1.95144 -0.00389 0.00000 -0.04144 -0.04089 1.91055 D76 0.20180 0.00074 0.00000 -0.01297 -0.01335 0.18845 D77 2.29373 -0.00157 -0.00002 -0.01051 -0.01059 2.28313 D78 -1.95148 0.00389 0.00000 0.04152 0.04096 -1.91052 D79 0.00009 0.00000 0.00000 -0.00010 -0.00011 -0.00002 D80 2.89528 0.00164 0.00000 0.04637 0.04693 2.94221 D81 -2.89529 -0.00165 0.00000 -0.04654 -0.04712 -2.94241 D82 -0.00010 0.00000 0.00000 -0.00007 -0.00007 -0.00017 Item Value Threshold Converged? Maximum Force 0.019273 0.000450 NO RMS Force 0.003832 0.000300 NO Maximum Displacement 0.334446 0.001800 NO RMS Displacement 0.072865 0.001200 NO Predicted change in Energy=-1.540344D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.821206 1.298441 0.118484 2 6 0 -0.821209 -1.298829 0.119075 3 6 0 0.442425 0.784903 -0.744284 4 1 0 0.389898 1.157196 -1.781737 5 6 0 0.442754 -0.784888 -0.744214 6 1 0 0.390396 -1.157297 -1.781647 7 1 0 -0.811386 -2.393252 0.152656 8 1 0 -0.811417 2.392876 0.151575 9 6 0 -2.104391 -0.780537 -0.581874 10 1 0 -2.126406 -1.167803 -1.605654 11 1 0 -2.993733 -1.167272 -0.084075 12 6 0 -2.104248 0.779717 -0.582429 13 1 0 -2.125833 1.166294 -1.606476 14 1 0 -2.993773 1.166888 -0.085280 15 8 0 1.703387 -1.123167 -0.233775 16 8 0 1.702879 1.123685 -0.233961 17 6 0 2.390763 0.000428 0.202463 18 1 0 3.413365 0.000631 -0.212631 19 1 0 2.455805 0.000543 1.303457 20 6 0 -0.740199 0.679702 1.508581 21 6 0 -0.740181 -0.679516 1.508934 22 1 0 -0.511242 1.291637 2.378159 23 1 0 -0.511058 -1.290995 2.378786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.597270 0.000000 3 C 1.613956 2.585362 0.000000 4 H 2.257779 3.333455 1.103481 0.000000 5 C 2.584976 1.614622 1.569791 2.202485 0.000000 6 H 3.333035 2.258486 2.202492 2.314493 1.103493 7 H 3.691864 1.094982 3.532310 4.217895 2.228020 8 H 1.094979 3.691861 2.227164 2.589934 3.531794 9 C 2.541498 1.551294 2.993870 3.378752 2.552317 10 H 3.280024 2.166886 3.339748 3.430512 2.736656 11 H 3.292513 2.185964 4.006750 4.442316 3.520148 12 C 1.551306 2.541388 2.551817 2.793134 2.993557 13 H 2.166795 3.279695 2.735834 2.521846 3.338899 14 H 2.186064 3.292652 3.519611 3.785141 4.006662 15 O 3.515942 2.555180 2.343369 3.053113 1.401491 16 O 2.554557 3.516280 1.401408 2.029939 2.343272 17 C 3.465348 3.465802 2.303855 3.046083 2.303835 18 H 4.441345 4.441874 3.118368 3.597373 3.118358 19 H 3.718535 3.718864 2.976938 3.888989 2.976950 20 C 1.523736 2.419065 2.546579 3.511597 2.935896 21 C 2.419138 1.523753 2.935995 3.934349 2.546981 22 H 2.280846 3.451095 3.303924 4.258505 3.869274 23 H 3.451136 2.280910 3.869373 4.910735 3.304395 6 7 8 9 10 6 H 0.000000 7 H 2.591021 0.000000 8 H 4.217277 4.786128 0.000000 9 C 2.793809 2.193683 3.504323 0.000000 10 H 2.522970 2.514489 4.182760 1.094800 0.000000 11 H 3.786050 2.514300 4.182426 1.090090 1.751416 12 C 3.378372 3.504222 2.193731 1.560254 2.200072 13 H 3.429456 4.182425 2.514545 2.200095 2.334097 14 H 4.442082 4.182585 2.514325 2.197741 2.917986 15 O 2.030029 2.843682 4.339965 3.838977 4.068337 16 O 3.053001 4.340489 2.842739 4.271113 4.668605 17 C 3.046060 3.998242 3.997543 4.629417 5.003885 18 H 3.597353 4.869562 4.868703 5.584998 5.830507 19 H 3.889006 4.210598 4.210086 4.995993 5.551992 20 C 3.934261 3.359560 2.186665 2.891940 3.877281 21 C 3.512037 2.186653 3.359626 2.498550 3.443937 22 H 4.910623 4.315247 2.502101 3.948902 4.952612 23 H 4.259072 2.502164 4.315274 3.400703 4.301196 11 12 13 14 15 11 H 0.000000 12 C 2.197796 0.000000 13 H 2.918301 1.094796 0.000000 14 H 2.334160 1.090097 1.751387 0.000000 15 O 4.699712 4.270904 4.667855 5.227784 0.000000 16 O 5.227725 3.838484 4.067511 4.699203 2.246852 17 C 5.517103 4.629090 5.003113 5.516943 1.387535 18 H 6.513941 5.584603 5.829605 6.513663 2.046312 19 H 5.743387 4.995774 5.551404 5.743418 2.047422 20 C 3.320585 2.498591 3.443883 2.802917 3.501036 21 C 2.802513 2.892030 3.877218 3.321054 3.033956 22 H 4.274528 3.400707 4.301155 3.499579 4.190234 23 H 3.499238 3.949038 4.952583 4.275124 3.428908 16 17 18 19 20 16 O 0.000000 17 C 1.387572 0.000000 18 H 2.046331 1.103639 0.000000 19 H 2.047437 1.102914 1.793166 0.000000 20 C 3.033513 3.459809 4.547066 3.273801 0.000000 21 C 3.501108 3.460058 4.547344 3.273992 1.359217 22 H 3.428369 3.850002 4.876622 3.409586 1.087682 23 H 4.190303 3.850289 4.876970 3.409792 2.166428 21 22 23 21 C 0.000000 22 H 2.166428 0.000000 23 H 1.087680 2.582633 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 0.781706 -1.298581 0.106421 2 6 0 0.782326 1.298688 0.105985 3 6 0 -0.491653 -0.785079 -0.741946 4 1 0 -0.451159 -1.157792 -1.779789 5 6 0 -0.491611 0.784712 -0.742493 6 1 0 -0.451112 1.156701 -1.780607 7 1 0 0.773147 2.393127 0.139244 8 1 0 0.772041 -2.393001 0.140055 9 6 0 2.057233 0.779814 -0.609482 10 1 0 2.067552 1.166673 -1.633602 11 1 0 2.952336 1.166532 -0.122107 12 6 0 2.056717 -0.780440 -0.609419 13 1 0 2.066422 -1.167423 -1.633494 14 1 0 2.951815 -1.167628 -0.122390 15 8 0 -1.746206 1.123493 -0.217710 16 8 0 -1.746227 -1.123359 -0.217015 17 6 0 -2.428779 0.000234 0.226854 18 1 0 -3.456092 0.000113 -0.176441 19 1 0 -2.481142 0.000566 1.328524 20 6 0 0.716851 -0.679277 1.497114 21 6 0 0.717157 0.679940 1.496930 22 1 0 0.497776 -1.290817 2.369512 23 1 0 0.498206 1.291816 2.369120 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0415029 1.1173648 1.0238993 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 669.3049142552 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= 1.02D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\IRC calcs\endo\E2_endo_IRCTSE_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999679 0.000063 -0.025327 0.000051 Ang= 2.90 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.576425672 A.U. after 12 cycles NFock= 12 Conv=0.78D-08 -V/T= 2.0095 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 0.013145490 -0.002620405 -0.000151687 2 6 0.013262070 0.002682795 -0.000224107 3 6 -0.023100636 -0.012133069 0.000854831 4 1 -0.004550982 0.003118884 0.005042026 5 6 -0.023186981 0.012019114 0.000949322 6 1 -0.004560261 -0.003132748 0.005065932 7 1 0.000465049 0.000538512 0.000005133 8 1 0.000428864 -0.000529680 0.000027916 9 6 0.006457427 0.004263385 -0.004677656 10 1 -0.000933364 -0.000023628 -0.002208350 11 1 -0.000585037 -0.001765145 0.002938037 12 6 0.006413801 -0.004248375 -0.004663931 13 1 -0.000937019 0.000016969 -0.002215782 14 1 -0.000575582 0.001774003 0.002938999 15 8 -0.000566459 -0.024379253 0.000553680 16 8 -0.000488669 0.024387977 0.000587411 17 6 0.009763401 0.000021950 0.013234636 18 1 -0.002296946 -0.000000235 -0.000802475 19 1 0.000584687 -0.000000130 0.000307156 20 6 0.010529266 -0.017630199 -0.009654310 21 6 0.010545826 0.017642811 -0.009711253 22 1 -0.004903724 -0.001012256 0.000902390 23 1 -0.004910222 0.001008723 0.000902083 ------------------------------------------------------------------- Cartesian Forces: Max 0.024387977 RMS 0.008155754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026866204 RMS 0.004522216 Search for a local minimum. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 11 DE= -1.00D-03 DEPred=-1.54D-02 R= 6.50D-02 Trust test= 6.50D-02 RLast= 5.46D-01 DXMaxT set to 1.78D-01 ITU= -1 0 -1 0 -1 1 0 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00599 0.01061 0.01261 0.02119 0.02136 Eigenvalues --- 0.02242 0.02382 0.02601 0.03301 0.03441 Eigenvalues --- 0.03907 0.04619 0.04829 0.05058 0.05220 Eigenvalues --- 0.05269 0.05458 0.05975 0.06607 0.06921 Eigenvalues --- 0.07085 0.07094 0.07865 0.07908 0.07974 Eigenvalues --- 0.08536 0.08576 0.08793 0.09737 0.10328 Eigenvalues --- 0.11765 0.11909 0.12127 0.12390 0.15331 Eigenvalues --- 0.15554 0.16905 0.17485 0.19111 0.22689 Eigenvalues --- 0.25119 0.27665 0.28520 0.31003 0.32465 Eigenvalues --- 0.32714 0.33059 0.33079 0.33841 0.34011 Eigenvalues --- 0.34627 0.34902 0.34939 0.35277 0.35285 Eigenvalues --- 0.36572 0.36825 0.36892 0.40568 0.41084 Eigenvalues --- 0.41322 0.44212 0.50169 RFO step: Lambda=-3.63707909D-03 EMin= 5.99047255D-03 Quartic linear search produced a step of -0.47782. Iteration 1 RMS(Cart)= 0.03471648 RMS(Int)= 0.00060521 Iteration 2 RMS(Cart)= 0.00048924 RMS(Int)= 0.00048188 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00048188 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.04993 -0.02669 -0.06984 -0.01108 -0.08094 2.96900 R2 2.06921 -0.00052 -0.00154 0.00061 -0.00094 2.06827 R3 2.93154 -0.00299 -0.00837 0.00087 -0.00750 2.92404 R4 2.87944 -0.00695 -0.00324 -0.00590 -0.00911 2.87033 R5 3.05119 -0.02687 -0.07077 -0.01171 -0.08249 2.96870 R6 2.06922 -0.00053 -0.00153 0.00057 -0.00095 2.06827 R7 2.93152 -0.00299 -0.00832 0.00087 -0.00746 2.92406 R8 2.87948 -0.00696 -0.00321 -0.00592 -0.00909 2.87039 R9 2.08528 -0.00347 -0.00484 -0.00308 -0.00792 2.07736 R10 2.96648 -0.00128 0.02466 -0.01286 0.01177 2.97825 R11 2.64828 0.00827 0.01899 0.00086 0.01985 2.66813 R12 2.08530 -0.00349 -0.00483 -0.00311 -0.00794 2.07736 R13 2.64843 0.00820 0.01896 0.00077 0.01973 2.66816 R14 2.06887 0.00209 0.00596 -0.00065 0.00530 2.07418 R15 2.05997 0.00245 0.01192 -0.00489 0.00703 2.06701 R16 2.94845 -0.00456 -0.00966 0.00042 -0.00927 2.93918 R17 2.06887 0.00210 0.00596 -0.00065 0.00531 2.07418 R18 2.05999 0.00244 0.01192 -0.00489 0.00703 2.06701 R19 2.62206 0.01516 0.03734 0.00464 0.04196 2.66403 R20 2.62213 0.01513 0.03733 0.00460 0.04191 2.66404 R21 2.08558 -0.00183 0.00257 -0.00838 -0.00581 2.07977 R22 2.08421 0.00034 0.00593 -0.00666 -0.00073 2.08348 R23 2.56855 -0.01679 -0.03549 -0.00763 -0.04304 2.52551 R24 2.05542 -0.00088 -0.00107 -0.00083 -0.00191 2.05351 R25 2.05542 -0.00088 -0.00108 -0.00083 -0.00191 2.05351 A1 1.90412 0.00159 -0.03140 0.03207 0.00033 1.90444 A2 1.87510 -0.00135 -0.02968 -0.00112 -0.03104 1.84406 A3 1.89321 -0.00369 -0.01795 -0.00177 -0.02046 1.87275 A4 1.93399 -0.00098 0.01399 -0.00594 0.01077 1.94476 A5 1.95824 0.00132 0.02228 -0.01457 0.00969 1.96793 A6 1.89693 0.00291 0.03439 -0.00816 0.02724 1.92418 A7 1.90447 0.00155 -0.03149 0.03180 -0.00004 1.90443 A8 1.87506 -0.00133 -0.02955 -0.00110 -0.03088 1.84418 A9 1.89303 -0.00366 -0.01782 -0.00168 -0.02023 1.87280 A10 1.93393 -0.00096 0.01395 -0.00587 0.01079 1.94473 A11 1.95820 0.00133 0.02227 -0.01452 0.00971 1.96791 A12 1.89688 0.00288 0.03432 -0.00814 0.02720 1.92408 A13 1.93688 -0.00155 -0.03360 0.00255 -0.03132 1.90556 A14 1.89476 0.00102 0.00202 0.00509 0.00739 1.90215 A15 2.01818 -0.00725 -0.00857 -0.02271 -0.03144 1.98674 A16 1.91498 0.00168 0.01323 0.00894 0.02243 1.93742 A17 1.87928 0.00206 0.02330 -0.00017 0.02288 1.90216 A18 1.81475 0.00474 0.00656 0.00790 0.01447 1.82921 A19 1.89459 0.00104 0.00225 0.00507 0.00760 1.90219 A20 1.93703 -0.00157 -0.03363 0.00247 -0.03143 1.90560 A21 2.01815 -0.00725 -0.00862 -0.02269 -0.03148 1.98668 A22 1.91498 0.00169 0.01314 0.00905 0.02245 1.93743 A23 1.81479 0.00473 0.00652 0.00790 0.01442 1.82920 A24 1.87929 0.00207 0.02328 -0.00018 0.02286 1.90215 A25 1.89757 0.00173 -0.00102 0.01057 0.00946 1.90703 A26 1.92833 -0.00172 0.00230 -0.01940 -0.01715 1.91118 A27 1.91154 -0.00104 0.00126 0.00155 0.00299 1.91453 A28 1.85994 0.00011 -0.00335 0.00391 0.00063 1.86057 A29 1.93200 0.00050 0.00110 0.00204 0.00306 1.93506 A30 1.93372 0.00048 -0.00041 0.00141 0.00088 1.93461 A31 1.91165 -0.00107 0.00125 0.00145 0.00288 1.91453 A32 1.89743 0.00175 -0.00097 0.01058 0.00952 1.90695 A33 1.92845 -0.00173 0.00228 -0.01939 -0.01716 1.91129 A34 1.93204 0.00049 0.00109 0.00199 0.00299 1.93503 A35 1.93364 0.00050 -0.00039 0.00152 0.00101 1.93465 A36 1.85989 0.00011 -0.00337 0.00394 0.00063 1.86053 A37 1.94406 -0.00561 -0.00960 -0.01652 -0.02624 1.91782 A38 1.94413 -0.00564 -0.00963 -0.01655 -0.02631 1.91782 A39 1.88709 0.00164 0.00470 0.01343 0.01807 1.90516 A40 1.91869 -0.00127 -0.00231 -0.01307 -0.01535 1.90334 A41 1.92106 0.00016 0.01225 -0.00538 0.00705 1.92811 A42 1.91867 -0.00127 -0.00231 -0.01307 -0.01535 1.90332 A43 1.92104 0.00017 0.01224 -0.00536 0.00705 1.92809 A44 1.89739 0.00055 -0.02489 0.02303 -0.00191 1.89548 A45 1.98920 0.00190 0.00568 0.00408 0.00994 1.99914 A46 2.10842 0.00065 0.00171 0.00543 0.00676 2.11518 A47 2.16808 -0.00201 -0.01198 0.00351 -0.00896 2.15912 A48 1.98909 0.00193 0.00569 0.00418 0.01005 1.99914 A49 2.10850 0.00063 0.00170 0.00538 0.00670 2.11520 A50 2.16808 -0.00202 -0.01199 0.00350 -0.00898 2.15910 D1 -1.06760 0.00140 -0.00129 0.00951 0.00825 -1.05934 D2 3.10968 -0.00037 0.00144 -0.00640 -0.00470 3.10498 D3 1.07912 -0.00266 -0.00300 -0.00609 -0.00881 1.07031 D4 1.03003 0.00034 -0.01585 0.01984 0.00348 1.03351 D5 -1.07588 -0.00143 -0.01312 0.00392 -0.00947 -1.08535 D6 -3.10644 -0.00372 -0.01755 0.00424 -0.01358 -3.12002 D7 3.07766 0.00110 0.00014 0.00868 0.00886 3.08652 D8 0.97175 -0.00067 0.00287 -0.00723 -0.00410 0.96765 D9 -1.05880 -0.00296 -0.00157 -0.00691 -0.00821 -1.06701 D10 1.08720 0.00009 0.01288 -0.00644 0.00659 1.09379 D11 -1.02590 -0.00094 0.01139 -0.01630 -0.00484 -1.03074 D12 -3.06116 -0.00113 0.01474 -0.01629 -0.00140 -3.06256 D13 -3.11743 0.00064 -0.03465 0.02837 -0.00581 -3.12324 D14 1.05267 -0.00040 -0.03614 0.01852 -0.01725 1.03542 D15 -0.98259 -0.00058 -0.03278 0.01852 -0.01381 -0.99640 D16 -0.95801 0.00364 0.03356 0.00055 0.03366 -0.92435 D17 -3.07110 0.00260 0.03206 -0.00930 0.02222 -3.04888 D18 1.17682 0.00242 0.03542 -0.00930 0.02566 1.20249 D19 -1.02916 -0.00006 -0.00636 0.00811 0.00158 -1.02758 D20 1.92076 0.00263 -0.03013 0.07896 0.04905 1.96981 D21 -3.13385 -0.00040 0.03136 -0.02162 0.00888 -3.12498 D22 -0.18394 0.00229 0.00759 0.04923 0.05635 -0.12759 D23 1.00445 -0.00209 -0.03387 0.00139 -0.03200 0.97245 D24 -2.32882 0.00060 -0.05764 0.07224 0.01547 -2.31335 D25 -3.10959 0.00038 -0.00147 0.00641 0.00468 -3.10492 D26 1.06771 -0.00141 0.00125 -0.00957 -0.00836 1.05934 D27 -1.07913 0.00266 0.00304 0.00609 0.00885 -1.07028 D28 1.07585 0.00143 0.01313 -0.00388 0.00953 1.08539 D29 -1.03003 -0.00036 0.01585 -0.01986 -0.00350 -1.03354 D30 3.10632 0.00372 0.01764 -0.00420 0.01371 3.12002 D31 -0.97161 0.00068 -0.00290 0.00718 0.00402 -0.96759 D32 -3.07750 -0.00111 -0.00019 -0.00880 -0.00902 -3.08651 D33 1.05886 0.00296 0.00160 0.00686 0.00819 1.06705 D34 1.02660 0.00092 -0.01149 0.01601 0.00445 1.03105 D35 3.06193 0.00110 -0.01484 0.01596 0.00097 3.06290 D36 -1.08647 -0.00012 -0.01299 0.00604 -0.00710 -1.09357 D37 -1.05234 0.00041 0.03610 -0.01852 0.01720 -1.03515 D38 0.98299 0.00059 0.03275 -0.01858 0.01371 0.99671 D39 3.11778 -0.00064 0.03460 -0.02850 0.00564 3.12342 D40 3.07155 -0.00260 -0.03197 0.00916 -0.02228 3.04927 D41 -1.17630 -0.00242 -0.03531 0.00910 -0.02576 -1.20207 D42 0.95848 -0.00364 -0.03346 -0.00082 -0.03383 0.92465 D43 1.02885 0.00009 0.00647 -0.00781 -0.00116 1.02769 D44 -1.92091 -0.00261 0.03026 -0.07886 -0.04881 -1.96972 D45 3.13385 0.00040 -0.03128 0.02167 -0.00875 3.12509 D46 0.18408 -0.00230 -0.00750 -0.04938 -0.05640 0.12768 D47 -1.00459 0.00210 0.03379 -0.00119 0.03213 -0.97246 D48 2.32883 -0.00060 0.05758 -0.07223 -0.01552 2.31331 D49 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00005 D50 2.11942 -0.00024 -0.03191 0.01174 -0.02004 2.09937 D51 -2.15774 0.00530 0.00526 0.01957 0.02491 -2.13283 D52 -2.11946 0.00023 0.03197 -0.01179 0.02005 -2.09940 D53 0.00001 0.00000 0.00005 -0.00005 0.00000 0.00002 D54 2.00605 0.00554 0.03723 0.00778 0.04496 2.05101 D55 2.15773 -0.00530 -0.00529 -0.01957 -0.02495 2.13278 D56 -2.00599 -0.00554 -0.03720 -0.00784 -0.04499 -2.05098 D57 0.00005 0.00000 -0.00003 -0.00001 -0.00004 0.00001 D58 1.96162 0.00025 -0.00139 -0.01080 -0.01204 1.94958 D59 -2.14474 -0.00536 -0.03351 -0.02392 -0.05734 -2.20207 D60 -0.11358 -0.00028 -0.00360 -0.01004 -0.01357 -0.12715 D61 -1.96150 -0.00027 0.00122 0.01083 0.01190 -1.94960 D62 0.11350 0.00028 0.00365 0.01006 0.01364 0.12713 D63 2.14468 0.00537 0.03344 0.02406 0.05739 2.20207 D64 -0.00028 -0.00001 -0.00007 0.00013 0.00006 -0.00022 D65 2.09175 0.00179 0.00022 0.01540 0.01566 2.10741 D66 -2.13201 0.00255 -0.00352 0.02250 0.01898 -2.11302 D67 -2.09237 -0.00180 -0.00031 -0.01523 -0.01559 -2.10796 D68 -0.00035 0.00000 -0.00003 0.00004 0.00002 -0.00033 D69 2.05908 0.00076 -0.00377 0.00714 0.00334 2.06242 D70 2.13129 -0.00255 0.00341 -0.02226 -0.01886 2.11243 D71 -2.05987 -0.00076 0.00369 -0.00699 -0.00326 -2.06313 D72 -0.00044 0.00000 -0.00005 0.00011 0.00006 -0.00038 D73 -0.18840 -0.00046 -0.00640 -0.01821 -0.02471 -0.21312 D74 -2.28308 0.00083 -0.00509 -0.00281 -0.00786 -2.29094 D75 1.91055 0.00085 0.01954 -0.01968 -0.00026 1.91029 D76 0.18845 0.00046 0.00638 0.01820 0.02467 0.21312 D77 2.28313 -0.00083 0.00506 0.00280 0.00782 2.29096 D78 -1.91052 -0.00085 -0.01957 0.01968 0.00023 -1.91029 D79 -0.00002 0.00001 0.00005 -0.00006 -0.00001 -0.00004 D80 2.94221 0.00316 -0.02243 0.07401 0.05105 2.99326 D81 -2.94241 -0.00315 0.02251 -0.07394 -0.05090 -2.99331 D82 -0.00017 0.00001 0.00003 0.00013 0.00017 -0.00001 Item Value Threshold Converged? Maximum Force 0.026866 0.000450 NO RMS Force 0.004522 0.000300 NO Maximum Displacement 0.146982 0.001800 NO RMS Displacement 0.034827 0.001200 NO Predicted change in Energy=-6.073623D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.806180 1.299101 0.115531 2 6 0 -0.805760 -1.299169 0.115933 3 6 0 0.404441 0.787945 -0.745606 4 1 0 0.312381 1.181818 -1.767776 5 6 0 0.404584 -0.788077 -0.745340 6 1 0 0.312617 -1.182326 -1.767373 7 1 0 -0.785861 -2.392980 0.148569 8 1 0 -0.786566 2.392932 0.147783 9 6 0 -2.075928 -0.778017 -0.597756 10 1 0 -2.101617 -1.169317 -1.622922 11 1 0 -2.964465 -1.167195 -0.092317 12 6 0 -2.076083 0.777332 -0.598160 13 1 0 -2.101508 1.168064 -1.623551 14 1 0 -2.964879 1.166637 -0.093268 15 8 0 1.666949 -1.148682 -0.225772 16 8 0 1.666723 1.148963 -0.226178 17 6 0 2.342279 0.000283 0.233772 18 1 0 3.366412 0.000323 -0.169212 19 1 0 2.397597 0.000496 1.334914 20 6 0 -0.679895 0.668440 1.491549 21 6 0 -0.679652 -0.668003 1.491765 22 1 0 -0.465334 1.271689 2.369565 23 1 0 -0.464864 -1.270872 2.369983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.598270 0.000000 3 C 1.571127 2.561812 0.000000 4 H 2.193578 3.309668 1.099293 0.000000 5 C 2.561906 1.570968 1.576022 2.221343 0.000000 6 H 3.309760 2.193459 2.221353 2.364144 1.099291 7 H 3.692285 1.094479 3.512072 4.202107 2.189052 8 H 1.094482 3.692288 2.189206 2.518700 3.512168 9 C 2.536821 1.547346 2.937060 3.303623 2.484919 10 H 3.285341 2.172493 3.298619 3.372864 2.682637 11 H 3.283901 2.172738 3.949542 4.366090 3.452631 12 C 1.547337 2.536830 2.484925 2.690051 2.936985 13 H 2.172430 3.285120 2.682361 2.418233 3.298218 14 H 2.172815 3.284169 3.452719 3.680305 3.949607 15 O 3.496355 2.500739 2.369531 3.105457 1.411932 16 O 2.500911 3.496221 1.411912 2.052278 2.369525 17 C 3.407888 3.407728 2.309721 3.085888 2.309726 18 H 4.379318 4.379155 3.118629 3.643959 3.118641 19 H 3.665714 3.665588 2.986856 3.920502 2.986872 20 C 1.518916 2.404089 2.488960 3.445485 2.881182 21 C 2.404064 1.518943 2.881123 3.876929 2.488901 22 H 2.279823 3.435703 3.270291 4.210761 3.834323 23 H 3.435668 2.279858 3.834229 4.872459 3.270210 6 7 8 9 10 6 H 0.000000 7 H 2.518566 0.000000 8 H 4.202201 4.785912 0.000000 9 C 2.690096 2.197585 3.503313 0.000000 10 H 2.418587 2.523241 4.189794 1.097606 0.000000 11 H 3.680395 2.511352 4.180358 1.093812 1.757060 12 C 3.303514 3.503306 2.197601 1.555349 2.200052 13 H 3.372391 4.189555 2.523291 2.200033 2.337382 14 H 4.366032 4.180608 2.511365 2.196913 2.922627 15 O 2.052287 2.775732 4.324616 3.779536 4.019272 16 O 3.105446 4.324461 2.775956 4.225962 4.639580 17 C 3.085884 3.939573 3.939776 4.562647 4.956157 18 H 3.643960 4.803151 4.803362 5.514392 5.777601 19 H 3.920509 4.155785 4.155950 4.934949 5.510007 20 C 3.876981 3.344714 2.188826 2.899369 3.885688 21 C 3.445448 2.188836 3.344703 2.515509 3.460430 22 H 4.872541 4.297134 2.509321 3.949722 4.957407 23 H 4.210705 2.509352 4.297107 3.412611 4.316546 11 12 13 14 15 11 H 0.000000 12 C 2.196880 0.000000 13 H 2.922808 1.097609 0.000000 14 H 2.333832 1.093816 1.757037 0.000000 15 O 4.633373 4.225931 4.639221 5.179971 0.000000 16 O 5.179807 3.779560 4.019027 4.633542 2.297645 17 C 5.443424 4.562657 4.955866 5.443645 1.409742 18 H 6.438090 5.514389 5.777272 6.438268 2.052215 19 H 5.670290 4.934983 5.509780 5.670603 2.071278 20 C 3.331282 2.515568 3.460412 2.825066 3.429110 21 C 2.824690 2.899448 3.885616 3.331740 2.947461 22 H 4.272548 3.412666 4.316570 3.510599 4.140121 23 H 3.510224 3.949815 4.957351 4.273071 3.361175 16 17 18 19 20 16 O 0.000000 17 C 1.409750 0.000000 18 H 2.052209 1.100565 0.000000 19 H 2.071271 1.102530 1.789133 0.000000 20 C 2.947559 3.340954 4.424602 3.153037 0.000000 21 C 3.429019 3.340842 4.424493 3.152928 1.336442 22 H 3.361341 3.749770 4.769071 3.298911 1.086673 23 H 4.139966 3.749571 4.768870 3.298701 2.139817 21 22 23 21 C 0.000000 22 H 2.139829 0.000000 23 H 1.086671 2.542561 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 0.762859 -1.299146 0.123856 2 6 0 0.762677 1.299124 0.123825 3 6 0 -0.435859 -0.788022 -0.753792 4 1 0 -0.329907 -1.182073 -1.774548 5 6 0 -0.435858 0.788000 -0.753788 6 1 0 -0.329926 1.182071 -1.774537 7 1 0 0.742439 2.392943 0.156007 8 1 0 0.742704 -2.392970 0.156018 9 6 0 2.042410 0.777738 -0.572393 10 1 0 2.082113 1.168865 -1.597177 11 1 0 2.924009 1.166918 -0.054949 12 6 0 2.042425 -0.777611 -0.572538 13 1 0 2.081793 -1.168516 -1.597423 14 1 0 2.924217 -1.166915 -0.055509 15 8 0 -1.705156 1.148807 -0.251541 16 8 0 -1.705140 -1.148838 -0.251566 17 6 0 -2.386798 -0.000020 0.198941 18 1 0 -3.405340 -0.000033 -0.217971 19 1 0 -2.457125 -0.000045 1.299226 20 6 0 0.617882 -0.668245 1.497920 21 6 0 0.617762 0.668198 1.497913 22 1 0 0.391312 -1.271329 2.373028 23 1 0 0.391075 1.271233 2.373022 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0323090 1.1559382 1.0518248 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 673.4709988797 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= 9.38D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\IRC calcs\endo\E2_endo_IRCTSE_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999919 -0.000122 0.012731 -0.000062 Ang= -1.46 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.583363763 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 0.009650047 -0.002732834 -0.000429780 2 6 0.009604909 0.002722521 -0.000395333 3 6 -0.011007980 -0.010554778 0.001249799 4 1 0.001133365 0.001088675 0.001179975 5 6 -0.010972804 0.010570562 0.001230702 6 1 0.001135106 -0.001085342 0.001177480 7 1 -0.000698348 0.000297058 0.000594441 8 1 -0.000696144 -0.000300911 0.000591050 9 6 -0.001859229 -0.000015634 0.000351044 10 1 -0.000094565 0.000159640 0.000045145 11 1 -0.000266884 -0.000030003 0.000453241 12 6 -0.001858560 0.000016625 0.000341433 13 1 -0.000096272 -0.000159400 0.000045225 14 1 -0.000262631 0.000027065 0.000458489 15 8 0.001904965 -0.002365958 0.000199861 16 8 0.001903141 0.002367824 0.000203482 17 6 0.006323016 0.000004333 0.003487025 18 1 -0.001084317 -0.000000886 -0.000679917 19 1 -0.002288936 -0.000001524 -0.000893467 20 6 0.003188404 0.004279402 -0.005150332 21 6 0.003190484 -0.004282225 -0.005151775 22 1 -0.003423100 0.000393674 0.000546052 23 1 -0.003423667 -0.000397885 0.000546159 ------------------------------------------------------------------- Cartesian Forces: Max 0.011007980 RMS 0.003608581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006625135 RMS 0.001400236 Search for a local minimum. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 11 12 DE= -6.94D-03 DEPred=-6.07D-03 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 2.77D-01 DXNew= 3.0000D-01 8.3246D-01 Trust test= 1.14D+00 RLast= 2.77D-01 DXMaxT set to 3.00D-01 ITU= 1 -1 0 -1 0 -1 1 0 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00596 0.01047 0.01289 0.01866 0.02125 Eigenvalues --- 0.02229 0.02544 0.02558 0.03325 0.03953 Eigenvalues --- 0.04251 0.04649 0.04874 0.05170 0.05228 Eigenvalues --- 0.05273 0.05517 0.06108 0.06799 0.06916 Eigenvalues --- 0.07010 0.07044 0.07920 0.07946 0.07980 Eigenvalues --- 0.08819 0.08926 0.09068 0.09414 0.10509 Eigenvalues --- 0.11867 0.12007 0.12257 0.12504 0.15601 Eigenvalues --- 0.15646 0.16724 0.17263 0.19179 0.22383 Eigenvalues --- 0.25195 0.27620 0.28512 0.31030 0.31644 Eigenvalues --- 0.32465 0.33010 0.33060 0.33629 0.33978 Eigenvalues --- 0.34830 0.34902 0.34938 0.35277 0.35283 Eigenvalues --- 0.36635 0.36758 0.36825 0.40411 0.40556 Eigenvalues --- 0.41355 0.42724 0.49407 RFO step: Lambda=-2.04076342D-03 EMin= 5.95566746D-03 Quartic linear search produced a step of 0.14332. Iteration 1 RMS(Cart)= 0.01870981 RMS(Int)= 0.00056290 Iteration 2 RMS(Cart)= 0.00050966 RMS(Int)= 0.00021383 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00021383 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.96900 -0.00663 -0.01160 -0.02427 -0.03591 2.93309 R2 2.06827 -0.00030 -0.00013 -0.00056 -0.00070 2.06757 R3 2.92404 0.00104 -0.00107 0.00667 0.00556 2.92961 R4 2.87033 -0.00540 -0.00131 -0.00266 -0.00387 2.86647 R5 2.96870 -0.00658 -0.01182 -0.02364 -0.03550 2.93320 R6 2.06827 -0.00029 -0.00014 -0.00056 -0.00069 2.06757 R7 2.92406 0.00103 -0.00107 0.00665 0.00554 2.92960 R8 2.87039 -0.00541 -0.00130 -0.00271 -0.00391 2.86647 R9 2.07736 -0.00080 -0.00113 -0.00100 -0.00213 2.07523 R10 2.97825 -0.00628 0.00169 -0.01349 -0.01193 2.96632 R11 2.66813 0.00399 0.00284 0.00893 0.01177 2.67990 R12 2.07736 -0.00080 -0.00114 -0.00100 -0.00213 2.07523 R13 2.66816 0.00399 0.00283 0.00892 0.01174 2.67991 R14 2.07418 -0.00010 0.00076 -0.00095 -0.00019 2.07399 R15 2.06701 0.00044 0.00101 -0.00077 0.00024 2.06724 R16 2.93918 -0.00129 -0.00133 -0.00094 -0.00238 2.93680 R17 2.07418 -0.00010 0.00076 -0.00095 -0.00018 2.07400 R18 2.06701 0.00044 0.00101 -0.00078 0.00023 2.06724 R19 2.66403 0.00122 0.00601 -0.00049 0.00553 2.66956 R20 2.66404 0.00122 0.00601 -0.00050 0.00552 2.66956 R21 2.07977 -0.00076 -0.00083 -0.00269 -0.00352 2.07624 R22 2.08348 -0.00101 -0.00010 -0.00356 -0.00367 2.07981 R23 2.52551 0.00175 -0.00617 0.00057 -0.00537 2.52014 R24 2.05351 -0.00002 -0.00027 0.00002 -0.00025 2.05326 R25 2.05351 -0.00001 -0.00027 0.00003 -0.00025 2.05326 A1 1.90444 0.00111 0.00005 0.01661 0.01669 1.92114 A2 1.84406 0.00058 -0.00445 0.01153 0.00714 1.85120 A3 1.87275 -0.00024 -0.00293 0.01050 0.00770 1.88046 A4 1.94476 -0.00074 0.00154 -0.01013 -0.00886 1.93589 A5 1.96793 -0.00026 0.00139 -0.00671 -0.00571 1.96221 A6 1.92418 -0.00035 0.00390 -0.01912 -0.01534 1.90884 A7 1.90443 0.00112 -0.00001 0.01670 0.01672 1.92115 A8 1.84418 0.00058 -0.00443 0.01142 0.00706 1.85124 A9 1.87280 -0.00024 -0.00290 0.01039 0.00763 1.88043 A10 1.94473 -0.00075 0.00155 -0.01010 -0.00882 1.93590 A11 1.96791 -0.00026 0.00139 -0.00668 -0.00568 1.96223 A12 1.92408 -0.00034 0.00390 -0.01907 -0.01529 1.90878 A13 1.90556 -0.00004 -0.00449 0.00953 0.00497 1.91053 A14 1.90215 0.00111 0.00106 0.00330 0.00434 1.90649 A15 1.98674 -0.00142 -0.00451 -0.00495 -0.00942 1.97732 A16 1.93742 0.00014 0.00321 0.00408 0.00722 1.94464 A17 1.90216 -0.00033 0.00328 -0.01076 -0.00761 1.89455 A18 1.82921 0.00058 0.00207 -0.00149 0.00056 1.82977 A19 1.90219 0.00111 0.00109 0.00325 0.00433 1.90651 A20 1.90560 -0.00003 -0.00450 0.00952 0.00494 1.91053 A21 1.98668 -0.00142 -0.00451 -0.00489 -0.00937 1.97730 A22 1.93743 0.00013 0.00322 0.00406 0.00720 1.94463 A23 1.82920 0.00058 0.00207 -0.00148 0.00056 1.82977 A24 1.90215 -0.00033 0.00328 -0.01074 -0.00760 1.89455 A25 1.90703 0.00041 0.00136 0.00187 0.00326 1.91029 A26 1.91118 0.00007 -0.00246 -0.00216 -0.00459 1.90659 A27 1.91453 -0.00068 0.00043 -0.00260 -0.00227 1.91226 A28 1.86057 -0.00003 0.00009 0.00285 0.00293 1.86351 A29 1.93506 -0.00041 0.00044 -0.00096 -0.00052 1.93453 A30 1.93461 0.00069 0.00013 0.00115 0.00130 1.93591 A31 1.91453 -0.00068 0.00041 -0.00257 -0.00226 1.91227 A32 1.90695 0.00040 0.00136 0.00190 0.00329 1.91025 A33 1.91129 0.00007 -0.00246 -0.00222 -0.00465 1.90664 A34 1.93503 -0.00041 0.00043 -0.00093 -0.00050 1.93453 A35 1.93465 0.00068 0.00014 0.00109 0.00127 1.93591 A36 1.86053 -0.00003 0.00009 0.00288 0.00296 1.86349 A37 1.91782 0.00044 -0.00376 0.00393 0.00003 1.91785 A38 1.91782 0.00044 -0.00377 0.00394 0.00003 1.91785 A39 1.90516 -0.00210 0.00259 -0.01023 -0.00775 1.89741 A40 1.90334 0.00036 -0.00220 0.00281 0.00066 1.90399 A41 1.92811 -0.00009 0.00101 -0.00490 -0.00397 1.92414 A42 1.90332 0.00037 -0.00220 0.00283 0.00067 1.90399 A43 1.92809 -0.00009 0.00101 -0.00488 -0.00395 1.92414 A44 1.89548 0.00159 -0.00027 0.01470 0.01442 1.90990 A45 1.99914 -0.00031 0.00142 -0.00171 -0.00047 1.99867 A46 2.11518 0.00019 0.00097 0.00314 0.00287 2.11805 A47 2.15912 0.00024 -0.00128 0.00750 0.00498 2.16410 A48 1.99914 -0.00031 0.00144 -0.00175 -0.00050 1.99865 A49 2.11520 0.00019 0.00096 0.00313 0.00285 2.11806 A50 2.15910 0.00024 -0.00129 0.00753 0.00501 2.16411 D1 -1.05934 0.00087 0.00118 0.01445 0.01560 -1.04374 D2 3.10498 0.00004 -0.00067 0.00155 0.00088 3.10586 D3 1.07031 -0.00056 -0.00126 0.00421 0.00302 1.07333 D4 1.03351 0.00090 0.00050 0.01765 0.01808 1.05160 D5 -1.08535 0.00007 -0.00136 0.00474 0.00336 -1.08199 D6 -3.12002 -0.00054 -0.00195 0.00741 0.00550 -3.11452 D7 3.08652 0.00068 0.00127 0.00640 0.00768 3.09420 D8 0.96765 -0.00016 -0.00059 -0.00651 -0.00704 0.96062 D9 -1.06701 -0.00076 -0.00118 -0.00385 -0.00490 -1.07191 D10 1.09379 -0.00127 0.00094 -0.00877 -0.00783 1.08595 D11 -1.03074 -0.00059 -0.00069 -0.00720 -0.00788 -1.03862 D12 -3.06256 -0.00082 -0.00020 -0.01049 -0.01067 -3.07323 D13 -3.12324 0.00001 -0.00083 0.01264 0.01171 -3.11153 D14 1.03542 0.00069 -0.00247 0.01421 0.01166 1.04708 D15 -0.99640 0.00046 -0.00198 0.01093 0.00887 -0.98753 D16 -0.92435 -0.00114 0.00482 -0.01802 -0.01318 -0.93753 D17 -3.04888 -0.00046 0.00318 -0.01645 -0.01322 -3.06210 D18 1.20249 -0.00069 0.00368 -0.01973 -0.01601 1.18647 D19 -1.02758 0.00104 0.00023 0.01050 0.01073 -1.01685 D20 1.96981 0.00194 0.00703 0.07678 0.08382 2.05363 D21 -3.12498 -0.00003 0.00127 -0.01306 -0.01173 -3.13671 D22 -0.12759 0.00088 0.00808 0.05321 0.06136 -0.06623 D23 0.97245 0.00142 -0.00459 0.02010 0.01546 0.98791 D24 -2.31335 0.00233 0.00222 0.08638 0.08855 -2.22480 D25 -3.10492 -0.00004 0.00067 -0.00158 -0.00091 -3.10583 D26 1.05934 -0.00087 -0.00120 -0.01442 -0.01558 1.04376 D27 -1.07028 0.00056 0.00127 -0.00423 -0.00302 -1.07330 D28 1.08539 -0.00007 0.00137 -0.00480 -0.00341 1.08198 D29 -1.03354 -0.00089 -0.00050 -0.01764 -0.01808 -1.05162 D30 3.12002 0.00053 0.00196 -0.00745 -0.00552 3.11450 D31 -0.96759 0.00015 0.00058 0.00650 0.00701 -0.96058 D32 -3.08651 -0.00067 -0.00129 -0.00635 -0.00766 -3.09417 D33 1.06705 0.00075 0.00117 0.00384 0.00490 1.07195 D34 1.03105 0.00060 0.00064 0.00726 0.00788 1.03893 D35 3.06290 0.00082 0.00014 0.01053 0.01065 3.07355 D36 -1.09357 0.00128 -0.00102 0.00890 0.00789 -1.08568 D37 -1.03515 -0.00069 0.00246 -0.01421 -0.01167 -1.04682 D38 0.99671 -0.00047 0.00197 -0.01094 -0.00890 0.98780 D39 3.12342 -0.00001 0.00081 -0.01257 -0.01166 3.11176 D40 3.04927 0.00046 -0.00319 0.01634 0.01311 3.06238 D41 -1.20207 0.00069 -0.00369 0.01961 0.01588 -1.18619 D42 0.92465 0.00115 -0.00485 0.01798 0.01312 0.93777 D43 1.02769 -0.00105 -0.00017 -0.01069 -0.01086 1.01683 D44 -1.96972 -0.00195 -0.00700 -0.07691 -0.08392 -2.05365 D45 3.12509 0.00002 -0.00125 0.01292 0.01161 3.13670 D46 0.12768 -0.00088 -0.00808 -0.05331 -0.06146 0.06623 D47 -0.97246 -0.00142 0.00460 -0.02013 -0.01548 -0.98794 D48 2.31331 -0.00233 -0.00222 -0.08636 -0.08854 2.22477 D49 -0.00005 0.00000 0.00000 0.00002 0.00003 -0.00003 D50 2.09937 0.00076 -0.00287 0.01645 0.01358 2.11295 D51 -2.13283 0.00076 0.00357 0.00494 0.00850 -2.12432 D52 -2.09940 -0.00076 0.00287 -0.01646 -0.01359 -2.11299 D53 0.00002 0.00000 0.00000 -0.00003 -0.00003 -0.00001 D54 2.05101 0.00000 0.00644 -0.01154 -0.00511 2.04590 D55 2.13278 -0.00076 -0.00358 -0.00494 -0.00850 2.12428 D56 -2.05098 -0.00001 -0.00645 0.01149 0.00505 -2.04593 D57 0.00001 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 D58 1.94958 0.00071 -0.00173 -0.01334 -0.01514 1.93444 D59 -2.20207 -0.00056 -0.00822 -0.01237 -0.02064 -2.22271 D60 -0.12715 -0.00025 -0.00194 -0.01370 -0.01567 -0.14281 D61 -1.94960 -0.00070 0.00171 0.01339 0.01517 -1.93443 D62 0.12713 0.00025 0.00195 0.01373 0.01570 0.14284 D63 2.20207 0.00056 0.00822 0.01238 0.02066 2.22273 D64 -0.00022 0.00000 0.00001 0.00005 0.00006 -0.00016 D65 2.10741 -0.00021 0.00224 0.00013 0.00236 2.10977 D66 -2.11302 -0.00007 0.00272 0.00382 0.00654 -2.10648 D67 -2.10796 0.00021 -0.00223 0.00004 -0.00218 -2.11014 D68 -0.00033 0.00000 0.00000 0.00012 0.00012 -0.00021 D69 2.06242 0.00014 0.00048 0.00381 0.00430 2.06672 D70 2.11243 0.00008 -0.00270 -0.00363 -0.00633 2.10609 D71 -2.06313 -0.00013 -0.00047 -0.00354 -0.00403 -2.06716 D72 -0.00038 0.00000 0.00001 0.00014 0.00015 -0.00023 D73 -0.21312 -0.00007 -0.00354 -0.02175 -0.02525 -0.23837 D74 -2.29094 0.00051 -0.00113 -0.02081 -0.02191 -2.31285 D75 1.91029 -0.00161 -0.00004 -0.03762 -0.03762 1.87267 D76 0.21312 0.00007 0.00354 0.02174 0.02524 0.23836 D77 2.29096 -0.00051 0.00112 0.02079 0.02188 2.31284 D78 -1.91029 0.00161 0.00003 0.03762 0.03761 -1.87268 D79 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00003 D80 2.99326 0.00092 0.00732 0.06769 0.07505 3.06831 D81 -2.99331 -0.00093 -0.00729 -0.06772 -0.07506 -3.06836 D82 -0.00001 0.00000 0.00002 -0.00004 -0.00002 -0.00003 Item Value Threshold Converged? Maximum Force 0.006625 0.000450 NO RMS Force 0.001400 0.000300 NO Maximum Displacement 0.093865 0.001800 NO RMS Displacement 0.018793 0.001200 NO Predicted change in Energy=-1.215875D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.782911 1.296114 0.102463 2 6 0 -0.782627 -1.296265 0.102953 3 6 0 0.402534 0.784797 -0.759145 4 1 0 0.314264 1.185661 -1.777715 5 6 0 0.402713 -0.784912 -0.758883 6 1 0 0.314523 -1.186130 -1.777317 7 1 0 -0.774025 -2.389632 0.142402 8 1 0 -0.774584 2.389497 0.141526 9 6 0 -2.070175 -0.777395 -0.587234 10 1 0 -2.118536 -1.168132 -1.611690 11 1 0 -2.944818 -1.167905 -0.058840 12 6 0 -2.070279 0.776694 -0.587650 13 1 0 -2.118476 1.166869 -1.612331 14 1 0 -2.945094 1.167377 -0.059670 15 8 0 1.671350 -1.147845 -0.239290 16 8 0 1.671073 1.148202 -0.239658 17 6 0 2.340983 0.000335 0.239158 18 1 0 3.371395 0.000401 -0.142147 19 1 0 2.357841 0.000512 1.339618 20 6 0 -0.660261 0.666993 1.477255 21 6 0 -0.660095 -0.666607 1.477514 22 1 0 -0.514872 1.274668 2.366166 23 1 0 -0.514535 -1.273915 2.366648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.592379 0.000000 3 C 1.552125 2.545317 0.000000 4 H 2.179693 3.301521 1.098166 0.000000 5 C 2.545248 1.552184 1.569709 2.220135 0.000000 6 H 3.301434 2.179744 2.220129 2.371792 1.098162 7 H 3.685973 1.094112 3.503438 4.201660 2.184526 8 H 1.094113 3.685972 2.184463 2.513622 3.503375 9 C 2.536172 1.550279 2.929895 3.310043 2.478850 10 H 3.285532 2.177400 3.300993 3.389163 2.689021 11 H 3.281958 2.172033 3.938050 4.372119 3.441324 12 C 1.550281 2.536167 2.478766 2.696212 2.929783 13 H 2.177374 3.285380 2.688753 2.438427 3.300639 14 H 2.172072 3.282109 3.441256 3.684485 3.938038 15 O 3.480391 2.482168 2.369651 3.107038 1.418145 16 O 2.482128 3.480437 1.418140 2.051330 2.369654 17 C 3.384736 3.384769 2.317235 3.095217 2.317237 18 H 4.358550 4.358590 3.132108 3.664147 3.132116 19 H 3.615724 3.615730 2.973741 3.911336 2.973739 20 C 1.516869 2.399596 2.478890 3.437084 2.870237 21 C 2.399609 1.516871 2.870261 3.869986 2.478917 22 H 2.279618 3.435625 3.293809 4.226954 3.853539 23 H 3.435638 2.279624 3.853556 4.890007 3.293845 6 7 8 9 10 6 H 0.000000 7 H 2.513697 0.000000 8 H 4.201574 4.779129 0.000000 9 C 2.696321 2.193554 3.498407 0.000000 10 H 2.438756 2.525194 4.187684 1.097508 0.000000 11 H 3.684671 2.499091 4.171951 1.093937 1.759001 12 C 3.309874 3.498410 2.193549 1.554090 2.198485 13 H 3.388703 4.187521 2.525249 2.198482 2.335001 14 H 4.372003 4.172131 2.499034 2.196803 2.923451 15 O 2.051334 2.769040 4.317453 3.775884 4.030772 16 O 3.107045 4.317492 2.768998 4.222045 4.648549 17 C 3.095224 3.927414 3.927389 4.554789 4.967722 18 H 3.664165 4.793509 4.793473 5.514866 5.802100 19 H 3.911336 4.117608 4.117616 4.891341 5.487613 20 C 3.869949 3.337324 2.182719 2.887253 3.877606 21 C 3.437107 2.182731 3.337326 2.502754 3.452789 22 H 4.889977 4.294110 2.501862 3.918226 4.935822 23 H 4.226995 2.501885 4.294110 3.375199 4.290825 11 12 13 14 15 11 H 0.000000 12 C 2.196798 0.000000 13 H 2.923584 1.097511 0.000000 14 H 2.335282 1.093936 1.758993 0.000000 15 O 4.619737 4.221965 4.648216 5.167597 0.000000 16 O 5.167542 3.775822 4.030541 4.619714 2.296047 17 C 5.421557 4.554732 4.967453 5.421613 1.412671 18 H 6.423894 5.514791 5.801790 6.423913 2.053791 19 H 5.607056 4.891326 5.487422 5.607201 2.069528 20 C 3.308420 2.502802 3.452797 2.798747 3.417100 21 C 2.798507 2.887324 3.877583 3.308723 2.935071 22 H 4.213247 3.375247 4.290874 3.435428 4.175708 23 H 3.435187 3.918318 4.935821 4.213614 3.403660 16 17 18 19 20 16 O 0.000000 17 C 1.412672 0.000000 18 H 2.053789 1.098700 0.000000 19 H 2.069530 1.100589 1.795249 0.000000 20 C 2.935041 3.314330 4.395572 3.093878 0.000000 21 C 3.417098 3.314334 4.395579 3.093865 1.333601 22 H 3.403625 3.782062 4.797755 3.306018 1.086540 23 H 4.175687 3.782051 4.797747 3.305979 2.139949 21 22 23 21 C 0.000000 22 H 2.139940 0.000000 23 H 1.086540 2.548583 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 0.746383 -1.296181 0.113822 2 6 0 0.746450 1.296197 0.113687 3 6 0 -0.430074 -0.784913 -0.760045 4 1 0 -0.331397 -1.186035 -1.777558 5 6 0 -0.430041 0.784796 -0.760162 6 1 0 -0.331334 1.185756 -1.777732 7 1 0 0.737594 2.389575 0.152782 8 1 0 0.737505 -2.389554 0.153061 9 6 0 2.040952 0.776988 -0.563108 10 1 0 2.099891 1.167470 -1.587106 11 1 0 2.910172 1.167507 -0.025848 12 6 0 2.040847 -0.777102 -0.563149 13 1 0 2.099517 -1.167531 -1.587187 14 1 0 2.910136 -1.167775 -0.026113 15 8 0 -1.703900 1.148026 -0.253721 16 8 0 -1.703935 -1.148021 -0.253534 17 6 0 -2.378572 0.000052 0.218097 18 1 0 -3.405011 0.000033 -0.173777 19 1 0 -2.406738 0.000144 1.318325 20 6 0 0.609698 -0.666712 1.487130 21 6 0 0.609714 0.666889 1.487067 22 1 0 0.455099 -1.274152 2.374646 23 1 0 0.455107 1.274431 2.374512 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0417019 1.1628941 1.0569597 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 674.7556294097 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= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\IRC calcs\endo\E2_endo_IRCTSE_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000038 -0.000443 0.000019 Ang= 0.05 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.584931024 A.U. after 11 cycles NFock= 11 Conv=0.48D-08 -V/T= 2.0092 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 0.002842551 -0.000883499 0.002188892 2 6 0.002860253 0.000899838 0.002180093 3 6 -0.003318225 -0.007698432 0.000260048 4 1 0.001047520 0.000569454 0.000361875 5 6 -0.003330975 0.007685476 0.000267272 6 1 0.001047026 -0.000571248 0.000360876 7 1 0.000549477 0.000038010 -0.000108769 8 1 0.000547553 -0.000037049 -0.000107746 9 6 -0.001710787 -0.000122283 0.000247853 10 1 -0.000048902 -0.000068974 0.000050714 11 1 -0.000305075 -0.000013798 0.000031975 12 6 -0.001714020 0.000121286 0.000248299 13 1 -0.000049850 0.000068567 0.000051890 14 1 -0.000303989 0.000013698 0.000034492 15 8 0.002147941 -0.001258630 -0.000801307 16 8 0.002151181 0.001257763 -0.000799395 17 6 0.000191898 0.000000983 0.001082086 18 1 -0.000323428 -0.000000543 -0.000427918 19 1 -0.000824171 0.000000122 -0.000139893 20 6 0.000902198 0.006307403 -0.002701663 21 6 0.000906220 -0.006309051 -0.002705039 22 1 -0.001631496 0.000218541 0.000212523 23 1 -0.001632901 -0.000217636 0.000212845 ------------------------------------------------------------------- Cartesian Forces: Max 0.007698432 RMS 0.002068279 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004476247 RMS 0.000769051 Search for a local minimum. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 11 12 13 DE= -1.57D-03 DEPred=-1.22D-03 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 2.58D-01 DXNew= 5.0454D-01 7.7417D-01 Trust test= 1.29D+00 RLast= 2.58D-01 DXMaxT set to 5.05D-01 ITU= 1 1 -1 0 -1 0 -1 1 0 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00596 0.00942 0.01294 0.01512 0.02113 Eigenvalues --- 0.02238 0.02528 0.02552 0.03321 0.03941 Eigenvalues --- 0.04389 0.04694 0.04866 0.05106 0.05180 Eigenvalues --- 0.05277 0.05464 0.06111 0.06588 0.06947 Eigenvalues --- 0.07041 0.07179 0.07894 0.07922 0.07987 Eigenvalues --- 0.08584 0.08853 0.08992 0.09414 0.10455 Eigenvalues --- 0.11799 0.11933 0.12196 0.12472 0.15864 Eigenvalues --- 0.15894 0.17188 0.18190 0.19083 0.21909 Eigenvalues --- 0.25364 0.28495 0.29083 0.30173 0.31641 Eigenvalues --- 0.32465 0.32983 0.33060 0.33597 0.33982 Eigenvalues --- 0.34751 0.34902 0.34964 0.35277 0.35280 Eigenvalues --- 0.36594 0.36656 0.36825 0.40158 0.40495 Eigenvalues --- 0.41320 0.43046 0.49550 RFO step: Lambda=-5.45320352D-04 EMin= 5.96420395D-03 Quartic linear search produced a step of 0.57132. Iteration 1 RMS(Cart)= 0.01793502 RMS(Int)= 0.00048383 Iteration 2 RMS(Cart)= 0.00041285 RMS(Int)= 0.00024944 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00024944 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93309 -0.00001 -0.02051 0.01269 -0.00789 2.92520 R2 2.06757 -0.00004 -0.00040 -0.00005 -0.00045 2.06712 R3 2.92961 0.00145 0.00318 0.00554 0.00868 2.93829 R4 2.86647 -0.00317 -0.00221 -0.00798 -0.01007 2.85640 R5 2.93320 -0.00003 -0.02028 0.01168 -0.00866 2.92454 R6 2.06757 -0.00004 -0.00040 -0.00006 -0.00046 2.06712 R7 2.92960 0.00145 0.00317 0.00556 0.00869 2.93829 R8 2.86647 -0.00317 -0.00224 -0.00796 -0.01007 2.85640 R9 2.07523 -0.00021 -0.00122 -0.00125 -0.00246 2.07277 R10 2.96632 -0.00406 -0.00682 -0.01804 -0.02506 2.94126 R11 2.67990 0.00170 0.00672 0.00311 0.00984 2.68973 R12 2.07523 -0.00021 -0.00122 -0.00125 -0.00247 2.07276 R13 2.67991 0.00170 0.00671 0.00309 0.00979 2.68970 R14 2.07399 -0.00002 -0.00011 0.00066 0.00056 2.07455 R15 2.06724 0.00026 0.00013 0.00123 0.00136 2.06861 R16 2.93680 -0.00016 -0.00136 0.00349 0.00202 2.93883 R17 2.07400 -0.00002 -0.00011 0.00066 0.00055 2.07455 R18 2.06724 0.00026 0.00013 0.00123 0.00136 2.06860 R19 2.66956 -0.00041 0.00316 0.00217 0.00533 2.67490 R20 2.66956 -0.00041 0.00315 0.00216 0.00532 2.67488 R21 2.07624 -0.00015 -0.00201 -0.00054 -0.00255 2.07369 R22 2.07981 -0.00015 -0.00210 0.00027 -0.00183 2.07798 R23 2.52014 0.00448 -0.00307 0.01201 0.00924 2.52938 R24 2.05326 0.00008 -0.00014 0.00010 -0.00005 2.05322 R25 2.05326 0.00008 -0.00014 0.00009 -0.00005 2.05322 A1 1.92114 0.00013 0.00954 -0.00725 0.00224 1.92338 A2 1.85120 0.00024 0.00408 -0.00115 0.00302 1.85422 A3 1.88046 0.00034 0.00440 0.00611 0.01062 1.89107 A4 1.93589 -0.00015 -0.00506 0.00447 -0.00074 1.93515 A5 1.96221 -0.00016 -0.00326 0.00348 -0.00007 1.96214 A6 1.90884 -0.00037 -0.00876 -0.00592 -0.01473 1.89411 A7 1.92115 0.00013 0.00955 -0.00745 0.00206 1.92321 A8 1.85124 0.00024 0.00403 -0.00107 0.00305 1.85429 A9 1.88043 0.00035 0.00436 0.00628 0.01075 1.89118 A10 1.93590 -0.00015 -0.00504 0.00444 -0.00075 1.93515 A11 1.96223 -0.00016 -0.00325 0.00345 -0.00008 1.96214 A12 1.90878 -0.00038 -0.00874 -0.00590 -0.01468 1.89410 A13 1.91053 0.00002 0.00284 -0.00335 -0.00064 1.90989 A14 1.90649 0.00061 0.00248 0.00225 0.00468 1.91117 A15 1.97732 -0.00040 -0.00538 0.00030 -0.00502 1.97230 A16 1.94464 -0.00006 0.00413 0.00419 0.00832 1.95296 A17 1.89455 -0.00060 -0.00435 -0.00759 -0.01195 1.88259 A18 1.82977 0.00043 0.00032 0.00464 0.00489 1.83467 A19 1.90651 0.00061 0.00247 0.00231 0.00473 1.91125 A20 1.91053 0.00002 0.00282 -0.00340 -0.00071 1.90982 A21 1.97730 -0.00040 -0.00535 0.00027 -0.00503 1.97228 A22 1.94463 -0.00006 0.00412 0.00423 0.00834 1.95298 A23 1.82977 0.00043 0.00032 0.00465 0.00491 1.83467 A24 1.89455 -0.00060 -0.00434 -0.00761 -0.01196 1.88259 A25 1.91029 0.00006 0.00186 0.00026 0.00216 1.91244 A26 1.90659 0.00018 -0.00262 0.00036 -0.00223 1.90436 A27 1.91226 -0.00027 -0.00130 -0.00081 -0.00221 1.91005 A28 1.86351 -0.00008 0.00168 -0.00072 0.00095 1.86445 A29 1.93453 -0.00035 -0.00030 -0.00008 -0.00034 1.93419 A30 1.93591 0.00048 0.00074 0.00099 0.00175 1.93766 A31 1.91227 -0.00027 -0.00129 -0.00086 -0.00225 1.91001 A32 1.91025 0.00006 0.00188 0.00025 0.00217 1.91241 A33 1.90664 0.00018 -0.00266 0.00039 -0.00224 1.90440 A34 1.93453 -0.00036 -0.00029 -0.00012 -0.00037 1.93416 A35 1.93591 0.00048 0.00072 0.00106 0.00180 1.93772 A36 1.86349 -0.00008 0.00169 -0.00071 0.00097 1.86446 A37 1.91785 -0.00040 0.00002 -0.00944 -0.00980 1.90805 A38 1.91785 -0.00040 0.00002 -0.00945 -0.00981 1.90805 A39 1.89741 -0.00020 -0.00443 0.00265 -0.00207 1.89534 A40 1.90399 -0.00026 0.00037 -0.00524 -0.00480 1.89919 A41 1.92414 0.00002 -0.00227 0.00250 0.00025 1.92439 A42 1.90399 -0.00026 0.00038 -0.00523 -0.00479 1.89920 A43 1.92414 0.00002 -0.00226 0.00249 0.00025 1.92439 A44 1.90990 0.00066 0.00824 0.00265 0.01089 1.92079 A45 1.99867 -0.00048 -0.00027 -0.00058 -0.00107 1.99759 A46 2.11805 0.00015 0.00164 0.00064 0.00081 2.11886 A47 2.16410 0.00034 0.00284 0.00120 0.00258 2.16668 A48 1.99865 -0.00048 -0.00028 -0.00049 -0.00100 1.99764 A49 2.11806 0.00015 0.00163 0.00061 0.00078 2.11883 A50 2.16411 0.00034 0.00286 0.00115 0.00255 2.16666 D1 -1.04374 0.00042 0.00891 0.00340 0.01231 -1.03143 D2 3.10586 0.00009 0.00050 -0.00110 -0.00061 3.10525 D3 1.07333 -0.00060 0.00172 -0.00853 -0.00672 1.06661 D4 1.05160 0.00046 0.01033 0.00413 0.01443 1.06603 D5 -1.08199 0.00013 0.00192 -0.00037 0.00151 -1.08048 D6 -3.11452 -0.00057 0.00314 -0.00780 -0.00460 -3.11912 D7 3.09420 0.00031 0.00439 -0.00033 0.00408 3.09829 D8 0.96062 -0.00002 -0.00402 -0.00483 -0.00884 0.95178 D9 -1.07191 -0.00071 -0.00280 -0.01226 -0.01495 -1.08686 D10 1.08595 -0.00072 -0.00448 -0.00190 -0.00632 1.07963 D11 -1.03862 -0.00015 -0.00450 -0.00137 -0.00581 -1.04443 D12 -3.07323 -0.00018 -0.00610 -0.00088 -0.00693 -3.08016 D13 -3.11153 -0.00050 0.00669 -0.00886 -0.00222 -3.11375 D14 1.04708 0.00007 0.00666 -0.00833 -0.00170 1.04537 D15 -0.98753 0.00004 0.00507 -0.00784 -0.00282 -0.99035 D16 -0.93753 -0.00106 -0.00753 -0.00552 -0.01305 -0.95058 D17 -3.06210 -0.00049 -0.00755 -0.00499 -0.01254 -3.07464 D18 1.18647 -0.00053 -0.00915 -0.00450 -0.01366 1.17281 D19 -1.01685 0.00072 0.00613 0.00727 0.01341 -1.00343 D20 2.05363 0.00091 0.04789 0.02625 0.07411 2.12774 D21 -3.13671 0.00042 -0.00670 0.01000 0.00335 -3.13335 D22 -0.06623 0.00061 0.03505 0.02899 0.06405 -0.00218 D23 0.98791 0.00099 0.00884 0.00614 0.01495 1.00287 D24 -2.22480 0.00118 0.05059 0.02512 0.07565 -2.14915 D25 -3.10583 -0.00009 -0.00052 0.00111 0.00060 -3.10523 D26 1.04376 -0.00042 -0.00890 -0.00344 -0.01234 1.03142 D27 -1.07330 0.00060 -0.00173 0.00857 0.00675 -1.06655 D28 1.08198 -0.00013 -0.00195 0.00048 -0.00143 1.08054 D29 -1.05162 -0.00046 -0.01033 -0.00407 -0.01438 -1.06600 D30 3.11450 0.00057 -0.00316 0.00794 0.00472 3.11922 D31 -0.96058 0.00002 0.00401 0.00479 0.00878 -0.95179 D32 -3.09417 -0.00031 -0.00437 0.00024 -0.00416 -3.09833 D33 1.07195 0.00071 0.00280 0.01225 0.01494 1.08689 D34 1.03893 0.00014 0.00450 0.00095 0.00539 1.04432 D35 3.07355 0.00018 0.00608 0.00044 0.00648 3.08003 D36 -1.08568 0.00071 0.00451 0.00139 0.00585 -1.07983 D37 -1.04682 -0.00007 -0.00667 0.00812 0.00148 -1.04533 D38 0.98780 -0.00004 -0.00509 0.00761 0.00257 0.99038 D39 3.11176 0.00050 -0.00666 0.00856 0.00194 3.11370 D40 3.06238 0.00049 0.00749 0.00482 0.01231 3.07469 D41 -1.18619 0.00053 0.00907 0.00431 0.01340 -1.17279 D42 0.93777 0.00106 0.00750 0.00526 0.01277 0.95054 D43 1.01683 -0.00072 -0.00620 -0.00696 -0.01317 1.00366 D44 -2.05365 -0.00091 -0.04795 -0.02609 -0.07401 -2.12765 D45 3.13670 -0.00042 0.00663 -0.00984 -0.00326 3.13344 D46 0.06623 -0.00061 -0.03511 -0.02898 -0.06409 0.00213 D47 -0.98794 -0.00099 -0.00884 -0.00602 -0.01485 -1.00278 D48 2.22477 -0.00118 -0.05058 -0.02516 -0.07568 2.14910 D49 -0.00003 0.00000 0.00001 -0.00001 0.00001 -0.00002 D50 2.11295 0.00040 0.00776 0.00000 0.00777 2.12072 D51 -2.12432 -0.00010 0.00486 -0.00421 0.00061 -2.12371 D52 -2.11299 -0.00040 -0.00776 -0.00002 -0.00779 -2.12078 D53 -0.00001 0.00000 -0.00002 -0.00001 -0.00003 -0.00004 D54 2.04590 -0.00050 -0.00292 -0.00422 -0.00719 2.03871 D55 2.12428 0.00010 -0.00486 0.00420 -0.00063 2.12366 D56 -2.04593 0.00050 0.00289 0.00420 0.00714 -2.03879 D57 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00003 D58 1.93444 0.00048 -0.00865 -0.00912 -0.01786 1.91658 D59 -2.22271 -0.00019 -0.01179 -0.01861 -0.03032 -2.25303 D60 -0.14281 -0.00033 -0.00895 -0.01498 -0.02395 -0.16676 D61 -1.93443 -0.00048 0.00867 0.00907 0.01783 -1.91660 D62 0.14284 0.00032 0.00897 0.01499 0.02398 0.16682 D63 2.22273 0.00019 0.01180 0.01866 0.03038 2.25311 D64 -0.00016 0.00000 0.00003 0.00013 0.00016 0.00000 D65 2.10977 -0.00033 0.00135 -0.00019 0.00115 2.11092 D66 -2.10648 -0.00035 0.00374 -0.00047 0.00328 -2.10320 D67 -2.11014 0.00033 -0.00125 0.00038 -0.00086 -2.11100 D68 -0.00021 0.00000 0.00007 0.00006 0.00013 -0.00008 D69 2.06672 -0.00002 0.00246 -0.00022 0.00226 2.06898 D70 2.10609 0.00035 -0.00362 0.00069 -0.00294 2.10315 D71 -2.06716 0.00003 -0.00230 0.00037 -0.00195 -2.06912 D72 -0.00023 0.00000 0.00009 0.00009 0.00018 -0.00006 D73 -0.23837 -0.00049 -0.01443 -0.02548 -0.03985 -0.27822 D74 -2.31285 0.00008 -0.01252 -0.01768 -0.03017 -2.34301 D75 1.87267 -0.00058 -0.02149 -0.01919 -0.04070 1.83197 D76 0.23836 0.00049 0.01442 0.02547 0.03984 0.27820 D77 2.31284 -0.00008 0.01250 0.01768 0.03014 2.34298 D78 -1.87268 0.00058 0.02149 0.01918 0.04068 -1.83199 D79 -0.00003 0.00000 0.00001 -0.00002 -0.00001 -0.00004 D80 3.06831 0.00018 0.04288 0.01966 0.06263 3.13095 D81 -3.06836 -0.00018 -0.04288 -0.01954 -0.06252 -3.13088 D82 -0.00003 0.00000 -0.00001 0.00014 0.00013 0.00010 Item Value Threshold Converged? Maximum Force 0.004476 0.000450 NO RMS Force 0.000769 0.000300 NO Maximum Displacement 0.102345 0.001800 NO RMS Displacement 0.018003 0.001200 NO Predicted change in Energy=-5.316863D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.764936 1.295016 0.097928 2 6 0 -0.764449 -1.294971 0.098349 3 6 0 0.406967 0.778115 -0.771328 4 1 0 0.317175 1.186915 -1.785195 5 6 0 0.407072 -0.778335 -0.770959 6 1 0 0.317292 -1.187650 -1.784614 7 1 0 -0.752828 -2.388113 0.136516 8 1 0 -0.753688 2.388181 0.135711 9 6 0 -2.066915 -0.777895 -0.575339 10 1 0 -2.131320 -1.168288 -1.599358 11 1 0 -2.931969 -1.170618 -0.031530 12 6 0 -2.067220 0.777265 -0.575594 13 1 0 -2.131694 1.167261 -1.599761 14 1 0 -2.932438 1.169884 -0.031975 15 8 0 1.683340 -1.149364 -0.261711 16 8 0 1.683188 1.149555 -0.262206 17 6 0 2.340161 0.000251 0.238882 18 1 0 3.376937 0.000237 -0.120664 19 1 0 2.322369 0.000485 1.338358 20 6 0 -0.652156 0.669529 1.469353 21 6 0 -0.651878 -0.668960 1.469552 22 1 0 -0.569031 1.279473 2.364660 23 1 0 -0.568591 -1.278588 2.365060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.589987 0.000000 3 C 1.547950 2.535003 0.000000 4 H 2.174581 3.298091 1.096862 0.000000 5 C 2.535222 1.547601 1.556450 2.213361 0.000000 6 H 3.298304 2.174220 2.213373 2.374565 1.096857 7 H 3.683352 1.093871 3.492035 4.197465 2.181803 8 H 1.093875 3.683357 2.182235 2.505926 3.492311 9 C 2.538778 1.554876 2.929107 3.317848 2.481708 10 H 3.288715 2.183253 3.304091 3.402447 2.698470 11 H 3.285139 2.174965 3.936160 4.380667 3.442358 12 C 1.554876 2.538813 2.481917 2.704863 2.929194 13 H 2.183231 3.288696 2.698618 2.455959 3.304178 14 H 2.174993 3.285219 3.442637 3.692432 3.936239 15 O 3.478274 2.478410 2.367280 3.105738 1.423326 16 O 2.478743 3.478022 1.423346 2.046187 2.367290 17 C 3.367182 3.366891 2.315780 3.097988 2.315774 18 H 4.345038 4.344722 3.138340 3.679812 3.138337 19 H 3.570145 3.569912 2.953684 3.896794 2.953666 20 C 1.511542 2.398233 2.480763 3.435021 2.870065 21 C 2.398195 1.511542 2.869970 3.869977 2.480570 22 H 2.275235 3.435420 3.322402 4.244434 3.875494 23 H 3.435386 2.275216 3.875393 4.907943 3.322166 6 7 8 9 10 6 H 0.000000 7 H 2.505396 0.000000 8 H 4.197762 4.776294 0.000000 9 C 2.704568 2.196898 3.500599 0.000000 10 H 2.455687 2.530113 4.190084 1.097802 0.000000 11 H 3.692057 2.501836 4.175875 1.094659 1.760434 12 C 3.317908 3.500621 2.196900 1.555160 2.199404 13 H 3.402545 4.190062 2.530101 2.199379 2.335549 14 H 4.380691 4.175935 2.501863 2.199595 2.926691 15 O 2.046163 2.761883 4.314078 3.781634 4.042436 16 O 3.105789 4.313729 2.762407 4.228047 4.659489 17 C 3.098006 3.909136 3.909572 4.548712 4.973807 18 H 3.679841 4.777586 4.778082 5.517947 5.821760 19 H 3.896787 4.075128 4.075485 4.851177 5.461827 20 C 3.870044 3.337030 2.177768 2.877037 3.870721 21 C 3.434811 2.177766 3.337006 2.489131 3.443296 22 H 4.908027 4.295299 2.496306 3.888445 4.913829 23 H 4.244155 2.496277 4.295282 3.337905 4.262733 11 12 13 14 15 11 H 0.000000 12 C 2.199556 0.000000 13 H 2.926682 1.097803 0.000000 14 H 2.340502 1.094657 1.760440 0.000000 15 O 4.621094 4.228134 4.659572 5.170792 0.000000 16 O 5.170695 3.781847 4.042610 4.621409 2.298919 17 C 5.407348 4.548860 4.973933 5.407560 1.415494 18 H 6.417253 5.518114 5.821915 6.417488 2.051767 19 H 5.554831 4.851298 5.461922 5.555025 2.071408 20 C 3.291859 2.489140 3.443288 2.775612 3.429213 21 C 2.775558 2.877044 3.870691 3.291942 2.946406 22 H 4.162709 3.337945 4.262762 3.367724 4.227322 23 H 3.367619 3.888427 4.913784 4.162759 3.462343 16 17 18 19 20 16 O 0.000000 17 C 1.415487 0.000000 18 H 2.051768 1.097350 0.000000 19 H 2.071406 1.099620 1.800239 0.000000 20 C 2.946617 3.303931 4.382887 3.051653 0.000000 21 C 3.429070 3.303739 4.382690 3.051478 1.338490 22 H 3.462628 3.823446 4.835695 3.324049 1.086515 23 H 4.227164 3.823205 4.835432 3.323822 2.145795 21 22 23 21 C 0.000000 22 H 2.145803 0.000000 23 H 1.086516 2.558061 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 0.735731 -1.295029 0.107193 2 6 0 0.735354 1.294958 0.107397 3 6 0 -0.435692 -0.778151 -0.762724 4 1 0 -0.345383 -1.187040 -1.776509 5 6 0 -0.435730 0.778300 -0.762485 6 1 0 -0.345399 1.187526 -1.776126 7 1 0 0.723760 2.388104 0.145466 8 1 0 0.724415 -2.388190 0.145062 9 6 0 2.038152 0.777770 -0.565561 10 1 0 2.103115 1.168074 -1.589578 11 1 0 2.902937 1.170502 -0.021329 12 6 0 2.038391 -0.777390 -0.565686 13 1 0 2.103389 -1.167475 -1.589786 14 1 0 2.903306 -1.170001 -0.021578 15 8 0 -1.712251 1.149426 -0.253941 16 8 0 -1.712197 -1.149493 -0.254243 17 6 0 -2.369385 -0.000119 0.246402 18 1 0 -3.405972 -0.000091 -0.113690 19 1 0 -2.352173 -0.000261 1.345888 20 6 0 0.622255 -0.669423 1.478506 21 6 0 0.622034 0.669067 1.478594 22 1 0 0.538631 -1.279287 2.373820 23 1 0 0.538301 1.278773 2.374006 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0445292 1.1634663 1.0570654 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 674.9022141818 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= 8.89D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\IRC calcs\endo\E2_endo_IRCTSE_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.000086 -0.003283 -0.000039 Ang= -0.38 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.585531802 A.U. after 11 cycles NFock= 11 Conv=0.65D-08 -V/T= 2.0092 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 -0.000287003 -0.000428189 0.000808975 2 6 -0.000380289 0.000379994 0.000875831 3 6 -0.000339971 -0.001246863 0.000765804 4 1 0.000428610 0.000137559 -0.000438372 5 6 -0.000265834 0.001306423 0.000696391 6 1 0.000437777 -0.000129252 -0.000451030 7 1 0.000672925 -0.000044226 -0.000366936 8 1 0.000689151 0.000037225 -0.000379323 9 6 -0.001021453 -0.000189198 0.000042441 10 1 0.000037317 -0.000009937 0.000208665 11 1 0.000084189 0.000230551 -0.000296670 12 6 -0.000995959 0.000185245 0.000028021 13 1 0.000034623 0.000012045 0.000209813 14 1 0.000083618 -0.000233253 -0.000294047 15 8 0.001288590 0.001710705 -0.000692106 16 8 0.001259786 -0.001709721 -0.000697986 17 6 -0.001141800 -0.000004529 -0.000689254 18 1 0.000336780 0.000000669 0.000314306 19 1 -0.000177848 0.000000404 0.000108422 20 6 -0.000223539 0.000195190 -0.000058210 21 6 -0.000238468 -0.000200750 -0.000036987 22 1 -0.000142453 -0.000109401 0.000171074 23 1 -0.000138751 0.000109311 0.000171177 ------------------------------------------------------------------- Cartesian Forces: Max 0.001710705 RMS 0.000582546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001430805 RMS 0.000322526 Search for a local minimum. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 DE= -6.01D-04 DEPred=-5.32D-04 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 2.40D-01 DXNew= 8.4853D-01 7.1865D-01 Trust test= 1.13D+00 RLast= 2.40D-01 DXMaxT set to 7.19D-01 ITU= 1 1 1 -1 0 -1 0 -1 1 0 0 1 1 0 Eigenvalues --- 0.00598 0.00761 0.01292 0.01645 0.02109 Eigenvalues --- 0.02244 0.02510 0.02557 0.03322 0.03942 Eigenvalues --- 0.04451 0.04715 0.04863 0.05078 0.05184 Eigenvalues --- 0.05286 0.05420 0.06023 0.06740 0.06976 Eigenvalues --- 0.07066 0.07202 0.07872 0.07904 0.07994 Eigenvalues --- 0.08369 0.08898 0.08975 0.09501 0.10360 Eigenvalues --- 0.11757 0.11894 0.12161 0.12463 0.15899 Eigenvalues --- 0.15998 0.17185 0.18303 0.18994 0.22866 Eigenvalues --- 0.25298 0.28484 0.29240 0.30021 0.32465 Eigenvalues --- 0.32602 0.32975 0.33060 0.33528 0.33983 Eigenvalues --- 0.34699 0.34902 0.34975 0.35277 0.35280 Eigenvalues --- 0.36547 0.36684 0.36825 0.39600 0.40489 Eigenvalues --- 0.41262 0.43097 0.49885 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 RFO step: Lambda=-3.85203819D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.19359 -0.19359 Iteration 1 RMS(Cart)= 0.00870510 RMS(Int)= 0.00009406 Iteration 2 RMS(Cart)= 0.00009651 RMS(Int)= 0.00004833 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004833 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92520 0.00094 -0.00153 0.00031 -0.00123 2.92397 R2 2.06712 0.00003 -0.00009 0.00009 0.00000 2.06713 R3 2.93829 0.00072 0.00168 0.00230 0.00398 2.94228 R4 2.85640 -0.00003 -0.00195 0.00053 -0.00139 2.85501 R5 2.92454 0.00107 -0.00168 0.00245 0.00076 2.92530 R6 2.06712 0.00004 -0.00009 0.00011 0.00003 2.06714 R7 2.93829 0.00072 0.00168 0.00227 0.00396 2.94224 R8 2.85640 -0.00003 -0.00195 0.00050 -0.00143 2.85497 R9 2.07277 0.00042 -0.00048 0.00122 0.00074 2.07351 R10 2.94126 -0.00140 -0.00485 -0.00327 -0.00815 2.93311 R11 2.68973 0.00032 0.00190 0.00072 0.00263 2.69236 R12 2.07276 0.00043 -0.00048 0.00124 0.00076 2.07352 R13 2.68970 0.00034 0.00190 0.00079 0.00269 2.69238 R14 2.07455 -0.00019 0.00011 -0.00060 -0.00049 2.07406 R15 2.06861 -0.00030 0.00026 -0.00120 -0.00094 2.06767 R16 2.93883 -0.00017 0.00039 0.00006 0.00045 2.93928 R17 2.07455 -0.00019 0.00011 -0.00060 -0.00049 2.07406 R18 2.06860 -0.00030 0.00026 -0.00120 -0.00094 2.06766 R19 2.67490 -0.00143 0.00103 -0.00410 -0.00308 2.67182 R20 2.67488 -0.00143 0.00103 -0.00409 -0.00307 2.67182 R21 2.07369 0.00022 -0.00049 0.00070 0.00020 2.07390 R22 2.07798 0.00011 -0.00035 0.00048 0.00012 2.07810 R23 2.52938 -0.00018 0.00179 -0.00252 -0.00068 2.52870 R24 2.05322 0.00007 -0.00001 0.00014 0.00013 2.05334 R25 2.05322 0.00007 -0.00001 0.00014 0.00013 2.05335 A1 1.92338 -0.00035 0.00043 -0.00563 -0.00521 1.91816 A2 1.85422 0.00009 0.00058 0.00029 0.00088 1.85510 A3 1.89107 0.00030 0.00206 0.00246 0.00454 1.89561 A4 1.93515 0.00008 -0.00014 0.00144 0.00129 1.93644 A5 1.96214 0.00004 -0.00001 0.00234 0.00231 1.96445 A6 1.89411 -0.00015 -0.00285 -0.00092 -0.00378 1.89033 A7 1.92321 -0.00033 0.00040 -0.00521 -0.00483 1.91838 A8 1.85429 0.00008 0.00059 0.00008 0.00068 1.85498 A9 1.89118 0.00028 0.00208 0.00214 0.00424 1.89541 A10 1.93515 0.00008 -0.00015 0.00148 0.00133 1.93648 A11 1.96214 0.00004 -0.00002 0.00239 0.00235 1.96450 A12 1.89410 -0.00014 -0.00284 -0.00093 -0.00378 1.89032 A13 1.90989 0.00002 -0.00012 0.00158 0.00143 1.91132 A14 1.91117 0.00003 0.00091 -0.00014 0.00076 1.91193 A15 1.97230 0.00055 -0.00097 0.00345 0.00252 1.97482 A16 1.95296 0.00003 0.00161 0.00055 0.00217 1.95513 A17 1.88259 -0.00031 -0.00231 -0.00349 -0.00579 1.87680 A18 1.83467 -0.00034 0.00095 -0.00207 -0.00118 1.83349 A19 1.91125 0.00001 0.00092 -0.00035 0.00056 1.91180 A20 1.90982 0.00004 -0.00014 0.00176 0.00159 1.91142 A21 1.97228 0.00056 -0.00097 0.00354 0.00261 1.97489 A22 1.95298 0.00003 0.00162 0.00049 0.00211 1.95509 A23 1.83467 -0.00034 0.00095 -0.00209 -0.00119 1.83348 A24 1.88259 -0.00031 -0.00232 -0.00347 -0.00578 1.87681 A25 1.91244 -0.00005 0.00042 -0.00027 0.00015 1.91259 A26 1.90436 0.00024 -0.00043 0.00175 0.00133 1.90569 A27 1.91005 -0.00017 -0.00043 -0.00101 -0.00146 1.90860 A28 1.86445 -0.00006 0.00018 -0.00020 -0.00002 1.86443 A29 1.93419 -0.00001 -0.00007 0.00019 0.00013 1.93432 A30 1.93766 0.00006 0.00034 -0.00040 -0.00006 1.93760 A31 1.91001 -0.00016 -0.00044 -0.00089 -0.00134 1.90867 A32 1.91241 -0.00006 0.00042 -0.00022 0.00020 1.91261 A33 1.90440 0.00025 -0.00043 0.00166 0.00123 1.90564 A34 1.93416 -0.00001 -0.00007 0.00027 0.00021 1.93437 A35 1.93772 0.00004 0.00035 -0.00055 -0.00020 1.93752 A36 1.86446 -0.00006 0.00019 -0.00022 -0.00004 1.86443 A37 1.90805 0.00051 -0.00190 0.00057 -0.00156 1.90650 A38 1.90805 0.00052 -0.00190 0.00058 -0.00155 1.90650 A39 1.89534 -0.00043 -0.00040 -0.00450 -0.00508 1.89026 A40 1.89919 0.00016 -0.00093 0.00244 0.00157 1.90076 A41 1.92439 0.00011 0.00005 0.00025 0.00033 1.92472 A42 1.89920 0.00016 -0.00093 0.00243 0.00156 1.90076 A43 1.92439 0.00011 0.00005 0.00025 0.00032 1.92472 A44 1.92079 -0.00012 0.00211 -0.00085 0.00125 1.92204 A45 1.99759 -0.00007 -0.00021 -0.00023 -0.00048 1.99712 A46 2.11886 0.00022 0.00016 0.00159 0.00154 2.12040 A47 2.16668 -0.00015 0.00050 -0.00132 -0.00103 2.16565 A48 1.99764 -0.00008 -0.00019 -0.00038 -0.00061 1.99703 A49 2.11883 0.00023 0.00015 0.00166 0.00161 2.12044 A50 2.16666 -0.00015 0.00049 -0.00124 -0.00096 2.16570 D1 -1.03143 -0.00001 0.00238 0.00162 0.00399 -1.02744 D2 3.10525 -0.00009 -0.00012 -0.00001 -0.00014 3.10511 D3 1.06661 -0.00003 -0.00130 0.00055 -0.00072 1.06589 D4 1.06603 -0.00006 0.00279 0.00040 0.00319 1.06922 D5 -1.08048 -0.00014 0.00029 -0.00122 -0.00094 -1.08142 D6 -3.11912 -0.00007 -0.00089 -0.00066 -0.00151 -3.12063 D7 3.09829 -0.00004 0.00079 0.00069 0.00148 3.09977 D8 0.95178 -0.00012 -0.00171 -0.00093 -0.00265 0.94913 D9 -1.08686 -0.00005 -0.00289 -0.00037 -0.00322 -1.09008 D10 1.07963 0.00002 -0.00122 0.00111 -0.00010 1.07953 D11 -1.04443 0.00017 -0.00113 0.00148 0.00037 -1.04406 D12 -3.08016 0.00013 -0.00134 0.00092 -0.00041 -3.08057 D13 -3.11375 -0.00030 -0.00043 -0.00471 -0.00513 -3.11888 D14 1.04537 -0.00016 -0.00033 -0.00434 -0.00467 1.04071 D15 -0.99035 -0.00019 -0.00055 -0.00490 -0.00545 -0.99580 D16 -0.95058 -0.00030 -0.00253 -0.00145 -0.00397 -0.95456 D17 -3.07464 -0.00015 -0.00243 -0.00108 -0.00351 -3.07815 D18 1.17281 -0.00019 -0.00264 -0.00164 -0.00428 1.16853 D19 -1.00343 0.00019 0.00260 0.00086 0.00346 -0.99997 D20 2.12774 0.00002 0.01435 0.00515 0.01950 2.14724 D21 -3.13335 0.00040 0.00065 0.00474 0.00538 -3.12797 D22 -0.00218 0.00023 0.01240 0.00903 0.02143 0.01924 D23 1.00287 0.00037 0.00290 0.00201 0.00489 1.00776 D24 -2.14915 0.00020 0.01465 0.00630 0.02094 -2.12821 D25 -3.10523 0.00009 0.00012 0.00002 0.00016 -3.10507 D26 1.03142 0.00002 -0.00239 -0.00150 -0.00388 1.02754 D27 -1.06655 0.00002 0.00131 -0.00064 0.00063 -1.06592 D28 1.08054 0.00013 -0.00028 0.00108 0.00081 1.08135 D29 -1.06600 0.00006 -0.00278 -0.00045 -0.00323 -1.06922 D30 3.11922 0.00006 0.00091 0.00041 0.00129 3.12051 D31 -0.95179 0.00012 0.00170 0.00106 0.00277 -0.94902 D32 -3.09833 0.00004 -0.00081 -0.00046 -0.00127 -3.09960 D33 1.08689 0.00005 0.00289 0.00040 0.00325 1.09014 D34 1.04432 -0.00015 0.00104 -0.00083 0.00020 1.04452 D35 3.08003 -0.00011 0.00125 -0.00022 0.00103 3.08106 D36 -1.07983 0.00000 0.00113 -0.00025 0.00087 -1.07896 D37 -1.04533 0.00015 0.00029 0.00459 0.00487 -1.04046 D38 0.99038 0.00019 0.00050 0.00519 0.00570 0.99607 D39 3.11370 0.00031 0.00038 0.00517 0.00554 3.11924 D40 3.07469 0.00015 0.00238 0.00125 0.00363 3.07831 D41 -1.17279 0.00019 0.00259 0.00186 0.00445 -1.16834 D42 0.95054 0.00030 0.00247 0.00183 0.00429 0.95483 D43 1.00366 -0.00021 -0.00255 -0.00154 -0.00410 0.99955 D44 -2.12765 -0.00004 -0.01433 -0.00551 -0.01984 -2.14750 D45 3.13344 -0.00040 -0.00063 -0.00509 -0.00572 3.12773 D46 0.00213 -0.00022 -0.01241 -0.00905 -0.02146 -0.01932 D47 -1.00278 -0.00037 -0.00287 -0.00228 -0.00514 -1.00792 D48 2.14910 -0.00020 -0.01465 -0.00624 -0.02088 2.12821 D49 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D50 2.12072 0.00008 0.00150 0.00230 0.00381 2.12453 D51 -2.12371 -0.00048 0.00012 -0.00280 -0.00270 -2.12641 D52 -2.12078 -0.00008 -0.00151 -0.00227 -0.00378 -2.12456 D53 -0.00004 0.00000 -0.00001 0.00003 0.00003 -0.00002 D54 2.03871 -0.00055 -0.00139 -0.00507 -0.00648 2.03223 D55 2.12366 0.00048 -0.00012 0.00281 0.00271 2.12637 D56 -2.03879 0.00056 0.00138 0.00512 0.00652 -2.03227 D57 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 D58 1.91658 -0.00006 -0.00346 -0.01386 -0.01735 1.89923 D59 -2.25303 0.00011 -0.00587 -0.01210 -0.01796 -2.27099 D60 -0.16676 -0.00019 -0.00464 -0.01426 -0.01890 -0.18566 D61 -1.91660 0.00008 0.00345 0.01406 0.01754 -1.89906 D62 0.16682 0.00019 0.00464 0.01424 0.01888 0.18570 D63 2.25311 -0.00011 0.00588 0.01201 0.01788 2.27099 D64 0.00000 0.00000 0.00003 -0.00016 -0.00013 -0.00013 D65 2.11092 -0.00017 0.00022 -0.00085 -0.00063 2.11029 D66 -2.10320 -0.00023 0.00063 -0.00130 -0.00066 -2.10387 D67 -2.11100 0.00018 -0.00017 0.00071 0.00055 -2.11045 D68 -0.00008 0.00000 0.00002 0.00003 0.00005 -0.00003 D69 2.06898 -0.00005 0.00044 -0.00042 0.00002 2.06899 D70 2.10315 0.00023 -0.00057 0.00110 0.00052 2.10368 D71 -2.06912 0.00005 -0.00038 0.00041 0.00003 -2.06909 D72 -0.00006 0.00000 0.00003 -0.00004 -0.00001 -0.00006 D73 -0.27822 -0.00026 -0.00772 -0.02344 -0.03112 -0.30934 D74 -2.34301 -0.00030 -0.00584 -0.02518 -0.03098 -2.37399 D75 1.83197 -0.00032 -0.00788 -0.02582 -0.03372 1.79825 D76 0.27820 0.00026 0.00771 0.02345 0.03113 0.30933 D77 2.34298 0.00031 0.00584 0.02519 0.03099 2.37398 D78 -1.83199 0.00033 0.00788 0.02583 0.03372 -1.79827 D79 -0.00004 0.00000 0.00000 0.00008 0.00008 0.00004 D80 3.13095 -0.00018 0.01213 0.00418 0.01630 -3.13594 D81 -3.13088 0.00017 -0.01210 -0.00437 -0.01646 3.13584 D82 0.00010 -0.00001 0.00002 -0.00026 -0.00023 -0.00013 Item Value Threshold Converged? Maximum Force 0.001431 0.000450 NO RMS Force 0.000323 0.000300 NO Maximum Displacement 0.057953 0.001800 NO RMS Displacement 0.008715 0.001200 NO Predicted change in Energy=-7.792992D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.758956 1.293552 0.096999 2 6 0 -0.759012 -1.293957 0.097681 3 6 0 0.407908 0.776045 -0.777504 4 1 0 0.316941 1.187344 -1.790680 5 6 0 0.408213 -0.776092 -0.777373 6 1 0 0.317391 -1.187565 -1.790498 7 1 0 -0.742216 -2.387165 0.132275 8 1 0 -0.742305 2.386769 0.131152 9 6 0 -2.067469 -0.778094 -0.570132 10 1 0 -2.136911 -1.168680 -1.593470 11 1 0 -2.929601 -1.170260 -0.022296 12 6 0 -2.067372 0.777305 -0.570638 13 1 0 -2.136733 1.167277 -1.594216 14 1 0 -2.929514 1.169853 -0.023095 15 8 0 1.690070 -1.145762 -0.277282 16 8 0 1.689595 1.146315 -0.277449 17 6 0 2.336684 0.000450 0.239542 18 1 0 3.381720 0.000642 -0.095592 19 1 0 2.291702 0.000521 1.338305 20 6 0 -0.647545 0.669175 1.468229 21 6 0 -0.647599 -0.668955 1.468603 22 1 0 -0.579809 1.278331 2.365449 23 1 0 -0.579795 -1.277664 2.366123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.587508 0.000000 3 C 1.547300 2.532302 0.000000 4 H 2.175354 3.298550 1.097255 0.000000 5 C 2.531844 1.548004 1.552136 2.211380 0.000000 6 H 3.298046 2.176048 2.211361 2.374910 1.097261 7 H 3.680923 1.093884 3.486599 4.194840 2.178647 8 H 1.093877 3.680915 2.177860 2.500811 3.486086 9 C 2.539485 1.556969 2.930161 3.322363 2.484342 10 H 3.289229 2.185016 3.305126 3.407511 2.701443 11 H 3.285773 2.177419 3.936675 4.384691 3.444781 12 C 1.556985 2.539405 2.483909 2.709535 2.929898 13 H 2.185045 3.289119 2.700977 2.461608 3.304643 14 H 2.177395 3.285730 3.444213 3.696503 3.936503 15 O 3.476790 2.482048 2.363790 3.101491 1.424747 16 O 2.481389 3.477258 1.424738 2.043460 2.363792 17 C 3.357888 3.358414 2.314326 3.099980 2.314331 18 H 4.342108 4.342695 3.147985 3.697899 3.147996 19 H 3.538260 3.538598 2.937135 3.885715 2.937133 20 C 1.510805 2.396813 2.483690 3.437909 2.871611 21 C 2.396900 1.510783 2.871779 3.872868 2.484074 22 H 2.275564 3.433882 3.332571 4.252746 3.882547 23 H 3.433973 2.275568 3.882739 4.915222 3.333061 6 7 8 9 10 6 H 0.000000 7 H 2.501772 0.000000 8 H 4.194229 4.773934 0.000000 9 C 2.710077 2.199723 3.502030 0.000000 10 H 2.462270 2.531418 4.190520 1.097543 0.000000 11 H 3.697269 2.507868 4.178549 1.094162 1.759815 12 C 3.322028 3.501998 2.199701 1.555398 2.199517 13 H 3.406836 4.190406 2.531498 2.199549 2.335957 14 H 4.384464 4.178611 2.507700 2.199288 2.926266 15 O 2.043483 2.761310 4.308369 3.786825 4.047056 16 O 3.101494 4.308951 2.760401 4.231377 4.661895 17 C 3.099998 3.897670 3.896978 4.545137 4.973916 18 H 3.697926 4.770785 4.769968 5.524969 5.836629 19 H 3.885726 4.044776 4.044329 4.821903 5.438286 20 C 3.872711 3.336908 2.178734 2.875011 3.869099 21 C 3.438300 2.178755 3.336944 2.486843 3.441521 22 H 4.915029 4.295265 2.499425 3.880677 4.907695 23 H 4.253300 2.499490 4.295296 3.329315 4.256156 11 12 13 14 15 11 H 0.000000 12 C 2.199347 0.000000 13 H 2.926372 1.097544 0.000000 14 H 2.340113 1.094160 1.759810 0.000000 15 O 4.626768 4.231148 4.661426 5.173707 0.000000 16 O 5.173838 3.786414 4.046616 4.626167 2.292078 17 C 5.401192 4.544843 4.973490 5.400863 1.413866 18 H 6.419436 5.524624 5.836114 6.419033 2.051568 19 H 5.521230 4.821720 5.438017 5.521037 2.070277 20 C 3.288308 2.486881 3.441563 2.771661 3.435877 21 C 2.771575 2.875053 3.869125 3.288391 2.956375 22 H 4.149512 3.329336 4.256206 3.352316 4.244126 23 H 3.352263 3.880766 4.907756 4.149684 3.486728 16 17 18 19 20 16 O 0.000000 17 C 1.413864 0.000000 18 H 2.051567 1.097458 0.000000 19 H 2.070275 1.099684 1.801166 0.000000 20 C 2.955889 3.295829 4.373494 3.017143 0.000000 21 C 3.436041 3.296155 4.373840 3.017394 1.338130 22 H 3.486048 3.828628 4.835589 3.306569 1.086583 23 H 4.244323 3.829069 4.836083 3.306911 2.144991 21 22 23 21 C 0.000000 22 H 2.144959 0.000000 23 H 1.086584 2.555995 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 0.732197 -1.293693 0.106264 2 6 0 0.732916 1.293815 0.105957 3 6 0 -0.438060 -0.776220 -0.763712 4 1 0 -0.351295 -1.187929 -1.777090 5 6 0 -0.437969 0.775916 -0.764173 6 1 0 -0.351138 1.186980 -1.777815 7 1 0 0.716540 2.387040 0.140200 8 1 0 0.715405 -2.386893 0.140902 9 6 0 2.038532 0.777361 -0.566943 10 1 0 2.103936 1.167539 -1.590703 11 1 0 2.902972 1.169515 -0.022747 12 6 0 2.038035 -0.778037 -0.566854 13 1 0 2.103157 -1.168418 -1.590555 14 1 0 2.902283 -1.170598 -0.022651 15 8 0 -1.717699 1.146107 -0.259046 16 8 0 -1.717810 -1.145970 -0.258338 17 6 0 -2.362511 0.000259 0.260826 18 1 0 -3.408893 0.000208 -0.070080 19 1 0 -2.313087 0.000594 1.359399 20 6 0 0.626490 -0.668766 1.477695 21 6 0 0.626887 0.669364 1.477557 22 1 0 0.562226 -1.277562 2.375414 23 1 0 0.562868 1.278433 2.375110 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0461634 1.1624161 1.0576444 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 674.9911577216 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= 8.89D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\IRC calcs\endo\E2_endo_IRCTSE_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000162 -0.001255 0.000091 Ang= 0.15 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.585633204 A.U. after 10 cycles NFock= 10 Conv=0.94D-08 -V/T= 2.0092 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 -0.000791232 0.000260222 0.000202476 2 6 -0.000592565 -0.000163257 0.000054684 3 6 0.000563695 0.000226329 0.000369037 4 1 0.000035268 -0.000037113 -0.000065960 5 6 0.000404853 -0.000337383 0.000504224 6 1 0.000018674 0.000021702 -0.000043953 7 1 0.000289199 -0.000022596 -0.000071279 8 1 0.000265099 0.000035227 -0.000052915 9 6 -0.000039035 -0.000073351 -0.000052197 10 1 0.000069440 -0.000044247 0.000051911 11 1 -0.000017744 0.000033251 -0.000039869 12 6 -0.000075926 0.000077579 -0.000026097 13 1 0.000072141 0.000042031 0.000051772 14 1 -0.000018700 -0.000028351 -0.000042913 15 8 0.000737262 0.000167366 -0.000864195 16 8 0.000778427 -0.000170556 -0.000859088 17 6 -0.001413824 0.000003181 -0.000065411 18 1 0.000022264 -0.000001196 0.000209233 19 1 0.000191187 -0.000000524 0.000171472 20 6 -0.000479423 0.000524230 0.000262768 21 6 -0.000454584 -0.000515980 0.000230921 22 1 0.000219957 -0.000005644 0.000037202 23 1 0.000215568 0.000009080 0.000038178 ------------------------------------------------------------------- Cartesian Forces: Max 0.001413824 RMS 0.000348408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000826024 RMS 0.000162360 Search for a local minimum. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 DE= -1.01D-04 DEPred=-7.79D-05 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 1.11D-01 DXNew= 1.2086D+00 3.3214D-01 Trust test= 1.30D+00 RLast= 1.11D-01 DXMaxT set to 7.19D-01 ITU= 1 1 1 1 -1 0 -1 0 -1 1 0 0 1 1 0 Eigenvalues --- 0.00501 0.00599 0.01292 0.01888 0.02109 Eigenvalues --- 0.02263 0.02515 0.02563 0.03325 0.03948 Eigenvalues --- 0.04367 0.04713 0.04857 0.05084 0.05181 Eigenvalues --- 0.05286 0.05417 0.05841 0.06737 0.06998 Eigenvalues --- 0.07062 0.07096 0.07859 0.07898 0.07986 Eigenvalues --- 0.08601 0.08861 0.09063 0.09602 0.10316 Eigenvalues --- 0.11722 0.11859 0.12208 0.12461 0.15861 Eigenvalues --- 0.15999 0.17207 0.18417 0.18965 0.22493 Eigenvalues --- 0.25637 0.28478 0.29028 0.31214 0.31743 Eigenvalues --- 0.32465 0.32972 0.33060 0.33509 0.34033 Eigenvalues --- 0.34819 0.34903 0.34969 0.35277 0.35284 Eigenvalues --- 0.36489 0.36675 0.36825 0.40480 0.41115 Eigenvalues --- 0.41223 0.42503 0.50403 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 RFO step: Lambda=-1.26653152D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.39935 -0.39627 -0.00309 Iteration 1 RMS(Cart)= 0.00723058 RMS(Int)= 0.00007729 Iteration 2 RMS(Cart)= 0.00008830 RMS(Int)= 0.00004027 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92397 0.00083 -0.00052 0.00409 0.00357 2.92754 R2 2.06713 0.00004 0.00000 0.00010 0.00010 2.06723 R3 2.94228 0.00004 0.00162 0.00010 0.00172 2.94400 R4 2.85501 0.00028 -0.00059 -0.00031 -0.00089 2.85412 R5 2.92530 0.00058 0.00028 -0.00085 -0.00057 2.92473 R6 2.06714 0.00002 0.00001 0.00005 0.00006 2.06720 R7 2.94224 0.00005 0.00161 0.00019 0.00180 2.94404 R8 2.85497 0.00029 -0.00060 -0.00019 -0.00079 2.85417 R9 2.07351 0.00004 0.00029 -0.00026 0.00003 2.07354 R10 2.93311 0.00033 -0.00333 -0.00003 -0.00336 2.92975 R11 2.69236 -0.00008 0.00108 0.00044 0.00153 2.69389 R12 2.07352 0.00003 0.00030 -0.00030 -0.00001 2.07352 R13 2.69238 -0.00011 0.00110 0.00032 0.00143 2.69381 R14 2.07406 -0.00004 -0.00019 0.00004 -0.00015 2.07390 R15 2.06767 -0.00002 -0.00037 0.00033 -0.00004 2.06762 R16 2.93928 0.00017 0.00019 0.00132 0.00151 2.94079 R17 2.07406 -0.00004 -0.00019 0.00004 -0.00016 2.07390 R18 2.06766 -0.00002 -0.00037 0.00033 -0.00004 2.06762 R19 2.67182 -0.00038 -0.00121 0.00010 -0.00113 2.67069 R20 2.67182 -0.00039 -0.00121 0.00009 -0.00113 2.67068 R21 2.07390 -0.00004 0.00007 -0.00031 -0.00024 2.07366 R22 2.07810 0.00016 0.00004 0.00056 0.00061 2.07871 R23 2.52870 0.00063 -0.00024 0.00203 0.00179 2.53049 R24 2.05334 0.00004 0.00005 0.00009 0.00014 2.05348 R25 2.05335 0.00004 0.00005 0.00008 0.00013 2.05348 A1 1.91816 -0.00012 -0.00208 -0.00101 -0.00308 1.91508 A2 1.85510 -0.00014 0.00036 -0.00209 -0.00173 1.85337 A3 1.89561 0.00018 0.00184 0.00108 0.00293 1.89854 A4 1.93644 0.00013 0.00051 0.00204 0.00256 1.93899 A5 1.96445 -0.00001 0.00092 0.00055 0.00148 1.96593 A6 1.89033 -0.00005 -0.00155 -0.00073 -0.00229 1.88804 A7 1.91838 -0.00017 -0.00192 -0.00191 -0.00383 1.91455 A8 1.85498 -0.00011 0.00028 -0.00162 -0.00134 1.85363 A9 1.89541 0.00022 0.00173 0.00182 0.00356 1.89897 A10 1.93648 0.00014 0.00053 0.00192 0.00245 1.93893 A11 1.96450 0.00000 0.00094 0.00040 0.00134 1.96584 A12 1.89032 -0.00008 -0.00155 -0.00071 -0.00226 1.88806 A13 1.91132 -0.00004 0.00057 -0.00096 -0.00040 1.91092 A14 1.91193 -0.00006 0.00032 0.00014 0.00045 1.91238 A15 1.97482 0.00033 0.00099 0.00355 0.00459 1.97941 A16 1.95513 -0.00001 0.00089 -0.00111 -0.00020 1.95493 A17 1.87680 -0.00016 -0.00235 -0.00163 -0.00397 1.87283 A18 1.83349 -0.00006 -0.00046 0.00005 -0.00048 1.83301 A19 1.91180 -0.00002 0.00024 0.00062 0.00085 1.91266 A20 1.91142 -0.00007 0.00063 -0.00135 -0.00073 1.91069 A21 1.97489 0.00032 0.00103 0.00334 0.00441 1.97930 A22 1.95509 -0.00001 0.00087 -0.00097 -0.00008 1.95501 A23 1.83348 -0.00007 -0.00046 0.00010 -0.00044 1.83304 A24 1.87681 -0.00015 -0.00234 -0.00168 -0.00401 1.87280 A25 1.91259 -0.00011 0.00007 -0.00083 -0.00076 1.91183 A26 1.90569 0.00004 0.00052 0.00010 0.00062 1.90631 A27 1.90860 0.00008 -0.00059 0.00045 -0.00015 1.90845 A28 1.86443 0.00001 0.00000 0.00012 0.00011 1.86455 A29 1.93432 0.00002 0.00005 0.00043 0.00048 1.93481 A30 1.93760 -0.00004 -0.00002 -0.00029 -0.00031 1.93729 A31 1.90867 0.00006 -0.00054 0.00018 -0.00037 1.90830 A32 1.91261 -0.00009 0.00009 -0.00093 -0.00084 1.91178 A33 1.90564 0.00003 0.00049 0.00029 0.00078 1.90641 A34 1.93437 0.00001 0.00008 0.00026 0.00035 1.93471 A35 1.93752 -0.00002 -0.00007 0.00003 -0.00005 1.93747 A36 1.86443 0.00001 -0.00001 0.00016 0.00015 1.86457 A37 1.90650 -0.00016 -0.00065 -0.00398 -0.00490 1.90159 A38 1.90650 -0.00018 -0.00065 -0.00400 -0.00492 1.90159 A39 1.89026 0.00035 -0.00204 0.00026 -0.00201 1.88824 A40 1.90076 -0.00020 0.00061 -0.00167 -0.00100 1.89976 A41 1.92472 0.00012 0.00013 0.00240 0.00258 1.92730 A42 1.90076 -0.00019 0.00061 -0.00165 -0.00098 1.89978 A43 1.92472 0.00012 0.00013 0.00241 0.00259 1.92731 A44 1.92204 -0.00020 0.00053 -0.00181 -0.00128 1.92076 A45 1.99712 -0.00007 -0.00019 0.00008 -0.00012 1.99700 A46 2.12040 0.00007 0.00062 0.00027 0.00086 2.12126 A47 2.16565 0.00000 -0.00040 -0.00033 -0.00076 2.16489 A48 1.99703 -0.00004 -0.00025 0.00043 0.00017 1.99720 A49 2.12044 0.00006 0.00064 0.00012 0.00074 2.12118 A50 2.16570 -0.00002 -0.00037 -0.00053 -0.00094 2.16477 D1 -1.02744 -0.00008 0.00163 -0.00288 -0.00126 -1.02869 D2 3.10511 -0.00001 -0.00006 -0.00096 -0.00105 3.10406 D3 1.06589 -0.00009 -0.00031 -0.00330 -0.00357 1.06232 D4 1.06922 -0.00008 0.00132 -0.00222 -0.00090 1.06833 D5 -1.08142 0.00000 -0.00037 -0.00030 -0.00069 -1.08210 D6 -3.12063 -0.00009 -0.00062 -0.00264 -0.00322 -3.12385 D7 3.09977 -0.00012 0.00061 -0.00363 -0.00303 3.09674 D8 0.94913 -0.00004 -0.00109 -0.00171 -0.00281 0.94631 D9 -1.09008 -0.00013 -0.00133 -0.00405 -0.00534 -1.09543 D10 1.07953 0.00005 -0.00006 -0.00060 -0.00065 1.07888 D11 -1.04406 0.00006 0.00013 -0.00044 -0.00031 -1.04438 D12 -3.08057 0.00009 -0.00019 -0.00027 -0.00045 -3.08102 D13 -3.11888 -0.00010 -0.00206 -0.00195 -0.00400 -3.12288 D14 1.04071 -0.00009 -0.00187 -0.00179 -0.00366 1.03704 D15 -0.99580 -0.00007 -0.00218 -0.00162 -0.00381 -0.99961 D16 -0.95456 -0.00006 -0.00163 -0.00042 -0.00204 -0.95659 D17 -3.07815 -0.00005 -0.00144 -0.00026 -0.00170 -3.07985 D18 1.16853 -0.00003 -0.00175 -0.00009 -0.00184 1.16669 D19 -0.99997 0.00009 0.00142 0.00255 0.00398 -0.99599 D20 2.14724 -0.00005 0.00802 -0.00075 0.00728 2.15452 D21 -3.12797 0.00011 0.00216 0.00271 0.00487 -3.12310 D22 0.01924 -0.00002 0.00876 -0.00060 0.00816 0.02740 D23 1.00776 -0.00001 0.00200 0.00027 0.00227 1.01003 D24 -2.12821 -0.00014 0.00859 -0.00303 0.00556 -2.12265 D25 -3.10507 0.00001 0.00006 0.00093 0.00101 -3.10406 D26 1.02754 0.00007 -0.00159 0.00262 0.00103 1.02857 D27 -1.06592 0.00010 0.00027 0.00351 0.00375 -1.06217 D28 1.08135 0.00001 0.00032 0.00063 0.00096 1.08231 D29 -1.06922 0.00007 -0.00133 0.00232 0.00098 -1.06824 D30 3.12051 0.00010 0.00053 0.00321 0.00370 3.12421 D31 -0.94902 0.00005 0.00113 0.00140 0.00255 -0.94647 D32 -3.09960 0.00011 -0.00052 0.00309 0.00257 -3.09703 D33 1.09014 0.00014 0.00134 0.00398 0.00529 1.09542 D34 1.04452 -0.00010 0.00010 -0.00115 -0.00105 1.04347 D35 3.08106 -0.00012 0.00043 -0.00142 -0.00099 3.08006 D36 -1.07896 -0.00010 0.00036 -0.00143 -0.00108 -1.08004 D37 -1.04046 0.00010 0.00195 0.00107 0.00302 -1.03744 D38 0.99607 0.00007 0.00228 0.00080 0.00308 0.99915 D39 3.11924 0.00010 0.00222 0.00079 0.00300 3.12224 D40 3.07831 0.00006 0.00149 -0.00021 0.00128 3.07959 D41 -1.16834 0.00003 0.00182 -0.00048 0.00133 -1.16700 D42 0.95483 0.00006 0.00175 -0.00050 0.00125 0.95608 D43 0.99955 -0.00005 -0.00168 -0.00098 -0.00267 0.99688 D44 -2.14750 0.00009 -0.00815 0.00161 -0.00655 -2.15405 D45 3.12773 -0.00011 -0.00229 -0.00186 -0.00415 3.12357 D46 -0.01932 0.00002 -0.00877 0.00073 -0.00803 -0.02736 D47 -1.00792 0.00001 -0.00210 0.00034 -0.00175 -1.00968 D48 2.12821 0.00014 -0.00857 0.00294 -0.00563 2.12258 D49 -0.00002 0.00000 0.00000 0.00002 0.00002 -0.00001 D50 2.12453 -0.00010 0.00154 -0.00192 -0.00037 2.12415 D51 -2.12641 -0.00033 -0.00108 -0.00435 -0.00544 -2.13185 D52 -2.12456 0.00009 -0.00153 0.00188 0.00034 -2.12422 D53 -0.00002 -0.00001 0.00001 -0.00006 -0.00005 -0.00006 D54 2.03223 -0.00023 -0.00261 -0.00249 -0.00511 2.02712 D55 2.12637 0.00032 0.00108 0.00434 0.00544 2.13180 D56 -2.03227 0.00023 0.00263 0.00241 0.00505 -2.02722 D57 -0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00004 D58 1.89923 -0.00010 -0.00698 -0.01035 -0.01732 1.88191 D59 -2.27099 -0.00005 -0.00727 -0.01046 -0.01770 -2.28869 D60 -0.18566 -0.00017 -0.00762 -0.01251 -0.02010 -0.20576 D61 -1.89906 0.00007 0.00706 0.00988 0.01693 -1.88213 D62 0.18570 0.00018 0.00761 0.01254 0.02013 0.20583 D63 2.27099 0.00006 0.00723 0.01065 0.01786 2.28885 D64 -0.00013 -0.00001 -0.00005 0.00041 0.00036 0.00023 D65 2.11029 -0.00008 -0.00025 -0.00046 -0.00071 2.10959 D66 -2.10387 -0.00007 -0.00025 -0.00008 -0.00034 -2.10420 D67 -2.11045 0.00007 0.00022 0.00088 0.00109 -2.10936 D68 -0.00003 -0.00001 0.00002 0.00000 0.00003 0.00000 D69 2.06899 0.00000 0.00001 0.00038 0.00040 2.06939 D70 2.10368 0.00006 0.00020 0.00064 0.00084 2.10451 D71 -2.06909 -0.00001 0.00001 -0.00023 -0.00023 -2.06931 D72 -0.00006 0.00000 0.00000 0.00015 0.00015 0.00008 D73 -0.30934 -0.00038 -0.01255 -0.02137 -0.03391 -0.34325 D74 -2.37399 -0.00024 -0.01247 -0.01861 -0.03104 -2.40504 D75 1.79825 0.00005 -0.01359 -0.01680 -0.03043 1.76783 D76 0.30933 0.00038 0.01255 0.02135 0.03389 0.34322 D77 2.37398 0.00024 0.01247 0.01858 0.03102 2.40499 D78 -1.79827 -0.00005 0.01359 0.01679 0.03042 -1.76785 D79 0.00004 0.00001 0.00003 -0.00016 -0.00013 -0.00010 D80 -3.13594 -0.00013 0.00670 -0.00284 0.00385 -3.13208 D81 3.13584 0.00015 -0.00677 0.00324 -0.00352 3.13233 D82 -0.00013 0.00001 -0.00009 0.00056 0.00047 0.00034 Item Value Threshold Converged? Maximum Force 0.000826 0.000450 NO RMS Force 0.000162 0.000300 YES Maximum Displacement 0.053945 0.001800 NO RMS Displacement 0.007260 0.001200 NO Predicted change in Energy=-3.642545D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.756031 1.294351 0.097885 2 6 0 -0.754967 -1.293814 0.098033 3 6 0 0.408600 0.774956 -0.781798 4 1 0 0.313559 1.185754 -1.794823 5 6 0 0.408497 -0.775402 -0.781157 6 1 0 0.313343 -1.187099 -1.793790 7 1 0 -0.733590 -2.387033 0.130715 8 1 0 -0.735214 2.387606 0.130184 9 6 0 -2.065899 -0.778325 -0.567429 10 1 0 -2.136387 -1.169035 -1.590562 11 1 0 -2.927073 -1.170846 -0.018390 12 6 0 -2.066660 0.777875 -0.567354 13 1 0 -2.137528 1.168516 -1.590486 14 1 0 -2.928113 1.169686 -0.018243 15 8 0 1.695654 -1.144843 -0.292484 16 8 0 1.695833 1.144599 -0.293358 17 6 0 2.330413 0.000035 0.240120 18 1 0 3.382307 -0.000179 -0.072380 19 1 0 2.263156 0.000454 1.338067 20 6 0 -0.645754 0.670024 1.468710 21 6 0 -0.645139 -0.669055 1.468731 22 1 0 -0.582247 1.278327 2.366905 23 1 0 -0.581372 -1.277166 2.367037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.588165 0.000000 3 C 1.549187 2.531364 0.000000 4 H 2.176731 3.297410 1.097273 0.000000 5 C 2.532335 1.547700 1.550358 2.209675 0.000000 6 H 3.298422 2.175240 2.209720 2.372853 1.097258 7 H 3.681598 1.093916 3.483597 4.191541 2.175598 8 H 1.093930 3.681614 2.177306 2.500005 3.484715 9 C 2.540547 1.557919 2.929468 3.320530 2.483611 10 H 3.290061 2.185233 3.303053 3.404260 2.699355 11 H 3.286965 2.178697 3.936452 4.383032 3.444448 12 C 1.557895 2.540704 2.484534 2.708964 2.929981 13 H 2.185169 3.290234 2.700303 2.459649 3.303948 14 H 2.178754 3.287083 3.445647 3.696611 3.936797 15 O 3.480347 2.486009 2.362533 3.098208 1.425504 16 O 2.487395 3.479292 1.425545 2.041267 2.362538 17 C 3.349869 3.348703 2.310451 3.100746 2.310427 18 H 4.339429 4.338153 3.153893 3.713551 3.153867 19 H 3.511084 3.510253 2.921140 3.875676 2.921099 20 C 1.510333 2.397361 2.487461 3.440480 2.874474 21 C 2.397182 1.510363 2.874094 3.874300 2.486655 22 H 2.275722 3.434170 3.339086 4.258053 3.887116 23 H 3.433986 2.275696 3.886697 4.918125 3.338073 6 7 8 9 10 6 H 0.000000 7 H 2.497925 0.000000 8 H 4.192811 4.774639 0.000000 9 C 2.707739 2.202360 3.504355 0.000000 10 H 2.458211 2.532617 4.192129 1.097462 0.000000 11 H 3.694943 2.512511 4.181973 1.094138 1.759805 12 C 3.321097 3.504428 2.202394 1.556200 2.200517 13 H 3.405440 4.192314 2.532463 2.200446 2.337551 14 H 4.383382 4.181909 2.512801 2.199946 2.927222 15 O 2.041198 2.761044 4.308824 3.789355 4.046002 16 O 3.098289 4.307477 2.763050 4.233601 4.660638 17 C 3.100750 3.885638 3.887242 4.537129 4.966933 18 H 3.713566 4.762240 4.764087 5.525715 5.841839 19 H 3.875640 4.017247 4.018420 4.793550 5.412998 20 C 3.874619 3.338194 2.179390 2.874088 3.868237 21 C 3.439636 2.179348 3.338113 2.485245 3.439923 22 H 4.918515 4.296314 2.501363 3.878318 4.905759 23 H 4.256890 2.501222 4.296247 3.326222 4.253511 11 12 13 14 15 11 H 0.000000 12 C 2.199815 0.000000 13 H 2.927026 1.097461 0.000000 14 H 2.340532 1.094139 1.759822 0.000000 15 O 4.630919 4.234077 4.661515 5.177980 0.000000 16 O 5.177659 3.790240 4.046945 4.632191 2.289442 17 C 5.392491 4.537764 4.967792 5.393230 1.413270 18 H 6.417294 5.526446 5.842865 6.418171 2.050243 19 H 5.490937 4.793988 5.413576 5.491444 2.071825 20 C 3.287048 2.485188 3.439848 2.769450 3.446409 21 C 2.769575 2.874016 3.868165 3.286949 2.967754 22 H 4.145635 3.326230 4.253457 3.347211 4.258279 23 H 3.347220 3.878134 4.905606 4.145340 3.503628 16 17 18 19 20 16 O 0.000000 17 C 1.413265 0.000000 18 H 2.050254 1.097332 0.000000 19 H 2.071829 1.100005 1.800517 0.000000 20 C 2.968693 3.288752 4.364563 2.987833 0.000000 21 C 3.445932 3.288020 4.363799 2.987221 1.339079 22 H 3.504930 3.826334 4.827254 3.284476 1.086656 23 H 4.257736 3.825378 4.826200 3.283661 2.145387 21 22 23 21 C 0.000000 22 H 2.145454 0.000000 23 H 1.086655 2.555494 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 0.731833 -1.294224 0.105896 2 6 0 0.730260 1.293941 0.106731 3 6 0 -0.440101 -0.774831 -0.764038 4 1 0 -0.353317 -1.185346 -1.777918 5 6 0 -0.440297 0.775527 -0.762991 6 1 0 -0.353560 1.187506 -1.776265 7 1 0 0.708938 2.387147 0.139874 8 1 0 0.711497 -2.387491 0.138078 9 6 0 2.035773 0.778886 -0.569631 10 1 0 2.097762 1.169876 -1.593207 11 1 0 2.901359 1.171435 -0.027594 12 6 0 2.036841 -0.777314 -0.569970 13 1 0 2.099364 -1.167674 -1.593753 14 1 0 2.902861 -1.169096 -0.028070 15 8 0 -1.723462 1.144584 -0.263646 16 8 0 -1.723198 -1.144858 -0.265119 17 6 0 -2.353592 -0.000559 0.273863 18 1 0 -3.408021 -0.000473 -0.029970 19 1 0 -2.277301 -0.001250 1.371220 20 6 0 0.632717 -0.670276 1.477745 21 6 0 0.631838 0.668803 1.478122 22 1 0 0.576723 -1.278826 2.376273 23 1 0 0.575346 1.276667 2.377083 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0441602 1.1618942 1.0580896 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 674.9311264407 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= 8.94D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\IRC calcs\endo\E2_endo_IRCTSE_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000350 -0.001205 -0.000192 Ang= -0.15 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.585680186 A.U. after 10 cycles NFock= 10 Conv=0.84D-08 -V/T= 2.0092 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 -0.000269216 0.000036379 -0.000465543 2 6 -0.000678412 -0.000247620 -0.000159138 3 6 0.000358169 0.001258432 0.000317142 4 1 -0.000183890 0.000009397 0.000107263 5 6 0.000682841 -0.001018163 0.000028852 6 1 -0.000148062 0.000024545 0.000059428 7 1 -0.000123598 0.000000921 0.000105286 8 1 -0.000067478 -0.000028312 0.000063182 9 6 0.000204682 -0.000009665 -0.000036653 10 1 0.000009569 0.000035206 -0.000016037 11 1 0.000031324 0.000012285 0.000000265 12 6 0.000289627 0.000000890 -0.000091742 13 1 0.000002454 -0.000029758 -0.000015174 14 1 0.000031733 -0.000022756 0.000006480 15 8 0.000129323 0.000064786 -0.000505181 16 8 0.000035235 -0.000057501 -0.000520575 17 6 -0.000197976 -0.000011282 0.000290619 18 1 -0.000087544 0.000003157 0.000137514 19 1 0.000023425 0.000002167 -0.000033003 20 6 -0.000261860 -0.000485071 0.000357740 21 6 -0.000318672 0.000467924 0.000433988 22 1 0.000263173 0.000007788 -0.000031240 23 1 0.000275154 -0.000013750 -0.000033471 ------------------------------------------------------------------- Cartesian Forces: Max 0.001258432 RMS 0.000299604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000803093 RMS 0.000122491 Search for a local minimum. Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 DE= -4.70D-05 DEPred=-3.64D-05 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 9.55D-02 DXNew= 1.2086D+00 2.8641D-01 Trust test= 1.29D+00 RLast= 9.55D-02 DXMaxT set to 7.19D-01 ITU= 1 1 1 1 1 -1 0 -1 0 -1 1 0 0 1 1 0 Eigenvalues --- 0.00364 0.00600 0.01292 0.01782 0.02109 Eigenvalues --- 0.02257 0.02417 0.02577 0.03342 0.03960 Eigenvalues --- 0.04404 0.04715 0.04856 0.05068 0.05179 Eigenvalues --- 0.05287 0.05414 0.05986 0.06753 0.06904 Eigenvalues --- 0.07059 0.07511 0.07857 0.07910 0.08079 Eigenvalues --- 0.08655 0.08844 0.09204 0.09410 0.10289 Eigenvalues --- 0.11712 0.11908 0.12206 0.12546 0.15933 Eigenvalues --- 0.15999 0.17232 0.18631 0.18953 0.22341 Eigenvalues --- 0.25793 0.28478 0.28971 0.31084 0.32082 Eigenvalues --- 0.32465 0.33043 0.33060 0.33715 0.34028 Eigenvalues --- 0.34881 0.34903 0.35273 0.35277 0.35520 Eigenvalues --- 0.36434 0.36677 0.36826 0.40488 0.41131 Eigenvalues --- 0.41741 0.43251 0.51338 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 RFO step: Lambda=-6.54390775D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.45752 -0.40004 -0.17495 0.11747 Iteration 1 RMS(Cart)= 0.00596892 RMS(Int)= 0.00005067 Iteration 2 RMS(Cart)= 0.00005522 RMS(Int)= 0.00002777 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002777 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92754 -0.00006 0.00249 -0.00541 -0.00291 2.92463 R2 2.06723 -0.00003 0.00010 -0.00016 -0.00006 2.06717 R3 2.94400 -0.00018 0.00000 -0.00011 -0.00011 2.94388 R4 2.85412 0.00044 0.00069 0.00016 0.00084 2.85496 R5 2.92473 0.00047 0.00080 0.00581 0.00661 2.93134 R6 2.06720 0.00000 0.00008 -0.00004 0.00004 2.06724 R7 2.94404 -0.00020 0.00003 -0.00030 -0.00027 2.94377 R8 2.85417 0.00042 0.00074 -0.00008 0.00064 2.85481 R9 2.07354 -0.00008 0.00035 -0.00051 -0.00016 2.07338 R10 2.92975 0.00080 0.00094 0.00113 0.00209 2.93184 R11 2.69389 -0.00023 -0.00031 0.00032 0.00002 2.69391 R12 2.07352 -0.00005 0.00033 -0.00040 -0.00007 2.07345 R13 2.69381 -0.00015 -0.00034 0.00061 0.00027 2.69408 R14 2.07390 0.00000 -0.00016 0.00009 -0.00007 2.07383 R15 2.06762 -0.00003 -0.00023 0.00016 -0.00008 2.06755 R16 2.94079 0.00001 0.00048 -0.00029 0.00021 2.94101 R17 2.07390 0.00000 -0.00016 0.00010 -0.00007 2.07383 R18 2.06762 -0.00003 -0.00023 0.00015 -0.00008 2.06754 R19 2.67069 0.00008 -0.00132 0.00088 -0.00045 2.67024 R20 2.67068 0.00009 -0.00132 0.00090 -0.00042 2.67026 R21 2.07366 -0.00012 0.00020 -0.00061 -0.00040 2.07325 R22 2.07871 -0.00003 0.00050 -0.00035 0.00015 2.07886 R23 2.53049 -0.00021 -0.00030 0.00028 -0.00006 2.53043 R24 2.05348 -0.00001 0.00008 -0.00004 0.00004 2.05352 R25 2.05348 0.00000 0.00007 -0.00003 0.00004 2.05352 A1 1.91508 -0.00007 -0.00197 0.00000 -0.00196 1.91312 A2 1.85337 -0.00007 -0.00109 -0.00005 -0.00117 1.85220 A3 1.89854 0.00010 0.00035 0.00147 0.00182 1.90035 A4 1.93899 0.00005 0.00133 -0.00053 0.00080 1.93980 A5 1.96593 -0.00001 0.00082 -0.00080 0.00002 1.96595 A6 1.88804 -0.00001 0.00047 0.00001 0.00048 1.88853 A7 1.91455 0.00004 -0.00227 0.00210 -0.00016 1.91439 A8 1.85363 -0.00013 -0.00093 -0.00112 -0.00208 1.85156 A9 1.89897 0.00003 0.00061 -0.00024 0.00037 1.89934 A10 1.93893 0.00003 0.00129 -0.00028 0.00101 1.93994 A11 1.96584 -0.00003 0.00076 -0.00048 0.00029 1.96613 A12 1.88806 0.00005 0.00047 -0.00004 0.00043 1.88849 A13 1.91092 -0.00012 -0.00003 -0.00151 -0.00153 1.90939 A14 1.91238 -0.00007 -0.00030 0.00037 0.00008 1.91246 A15 1.97941 0.00020 0.00283 0.00137 0.00422 1.98363 A16 1.95493 0.00007 -0.00094 0.00074 -0.00019 1.95474 A17 1.87283 0.00000 -0.00074 -0.00065 -0.00138 1.87145 A18 1.83301 -0.00007 -0.00086 -0.00023 -0.00113 1.83188 A19 1.91266 -0.00016 -0.00013 -0.00072 -0.00085 1.91181 A20 1.91069 -0.00006 -0.00016 -0.00060 -0.00076 1.90993 A21 1.97930 0.00024 0.00276 0.00183 0.00461 1.98391 A22 1.95501 0.00006 -0.00090 0.00043 -0.00046 1.95455 A23 1.83304 -0.00006 -0.00085 -0.00035 -0.00122 1.83182 A24 1.87280 -0.00001 -0.00076 -0.00053 -0.00128 1.87151 A25 1.91183 0.00001 -0.00059 0.00027 -0.00032 1.91151 A26 1.90631 -0.00004 0.00062 0.00007 0.00069 1.90700 A27 1.90845 0.00005 0.00011 -0.00018 -0.00006 1.90839 A28 1.86455 0.00002 -0.00006 0.00018 0.00012 1.86467 A29 1.93481 0.00002 0.00027 -0.00046 -0.00020 1.93461 A30 1.93729 -0.00007 -0.00035 0.00014 -0.00021 1.93707 A31 1.90830 0.00011 0.00002 0.00044 0.00046 1.90876 A32 1.91178 -0.00003 -0.00063 0.00050 -0.00012 1.91165 A33 1.90641 -0.00002 0.00069 -0.00037 0.00032 1.90673 A34 1.93471 0.00004 0.00021 -0.00007 0.00013 1.93485 A35 1.93747 -0.00012 -0.00025 -0.00059 -0.00083 1.93663 A36 1.86457 0.00003 -0.00005 0.00008 0.00003 1.86460 A37 1.90159 -0.00005 -0.00118 -0.00181 -0.00308 1.89851 A38 1.90159 -0.00001 -0.00119 -0.00177 -0.00305 1.89853 A39 1.88824 0.00014 -0.00097 -0.00101 -0.00207 1.88618 A40 1.89976 -0.00006 0.00020 -0.00026 -0.00004 1.89972 A41 1.92730 0.00002 0.00117 0.00040 0.00159 1.92890 A42 1.89978 -0.00006 0.00020 -0.00032 -0.00009 1.89969 A43 1.92731 0.00002 0.00118 0.00035 0.00155 1.92886 A44 1.92076 -0.00006 -0.00179 0.00079 -0.00100 1.91975 A45 1.99700 0.00007 0.00005 0.00039 0.00047 1.99747 A46 2.12126 -0.00004 0.00039 -0.00040 0.00013 2.12139 A47 2.16489 -0.00002 -0.00071 0.00000 -0.00057 2.16432 A48 1.99720 0.00000 0.00016 -0.00040 -0.00021 1.99699 A49 2.12118 -0.00002 0.00034 -0.00005 0.00043 2.12160 A50 2.16477 0.00002 -0.00078 0.00046 -0.00018 2.16459 D1 -1.02869 -0.00004 -0.00179 0.00021 -0.00158 -1.03027 D2 3.10406 -0.00001 -0.00042 0.00003 -0.00039 3.10367 D3 1.06232 0.00001 -0.00089 -0.00077 -0.00165 1.06067 D4 1.06833 -0.00006 -0.00192 -0.00046 -0.00237 1.06596 D5 -1.08210 -0.00002 -0.00055 -0.00064 -0.00118 -1.08328 D6 -3.12385 -0.00001 -0.00102 -0.00144 -0.00244 -3.12628 D7 3.09674 -0.00005 -0.00178 0.00025 -0.00153 3.09522 D8 0.94631 -0.00001 -0.00040 0.00007 -0.00034 0.94598 D9 -1.09543 0.00000 -0.00087 -0.00073 -0.00159 -1.09702 D10 1.07888 0.00020 0.00044 0.00277 0.00321 1.08209 D11 -1.04438 0.00010 0.00056 0.00227 0.00283 -1.04155 D12 -3.08102 0.00010 0.00058 0.00209 0.00267 -3.07835 D13 -3.12288 0.00010 -0.00187 0.00244 0.00058 -3.12231 D14 1.03704 0.00000 -0.00174 0.00194 0.00020 1.03724 D15 -0.99961 0.00000 -0.00172 0.00177 0.00004 -0.99956 D16 -0.95659 0.00012 0.00037 0.00109 0.00146 -0.95513 D17 -3.07985 0.00002 0.00050 0.00059 0.00108 -3.07877 D18 1.16669 0.00002 0.00052 0.00041 0.00093 1.16762 D19 -0.99599 -0.00012 0.00045 -0.00155 -0.00110 -0.99709 D20 2.15452 -0.00016 -0.00426 -0.00123 -0.00548 2.14904 D21 -3.12310 -0.00009 0.00214 -0.00205 0.00010 -3.12300 D22 0.02740 -0.00013 -0.00256 -0.00172 -0.00428 0.02312 D23 1.01003 -0.00015 -0.00044 -0.00085 -0.00128 1.00875 D24 -2.12265 -0.00019 -0.00514 -0.00052 -0.00566 -2.12831 D25 -3.10406 0.00000 0.00040 0.00005 0.00046 -3.10360 D26 1.02857 0.00007 0.00170 0.00038 0.00208 1.03065 D27 -1.06217 -0.00003 0.00096 0.00027 0.00122 -1.06095 D28 1.08231 0.00001 0.00065 -0.00010 0.00055 1.08287 D29 -1.06824 0.00008 0.00195 0.00023 0.00217 -1.06607 D30 3.12421 -0.00002 0.00121 0.00012 0.00131 3.12552 D31 -0.94647 0.00001 0.00029 0.00066 0.00095 -0.94552 D32 -3.09703 0.00007 0.00159 0.00098 0.00257 -3.09445 D33 1.09542 -0.00002 0.00085 0.00088 0.00172 1.09714 D34 1.04347 -0.00003 -0.00110 0.00132 0.00022 1.04369 D35 3.08006 -0.00002 -0.00116 0.00173 0.00058 3.08064 D36 -1.08004 -0.00009 -0.00113 0.00184 0.00071 -1.07933 D37 -1.03744 -0.00002 0.00149 -0.00037 0.00112 -1.03631 D38 0.99915 -0.00001 0.00144 0.00004 0.00148 1.00063 D39 3.12224 -0.00008 0.00146 0.00015 0.00161 3.12385 D40 3.07959 -0.00004 -0.00065 0.00045 -0.00020 3.07939 D41 -1.16700 -0.00003 -0.00071 0.00086 0.00015 -1.16685 D42 0.95608 -0.00010 -0.00068 0.00096 0.00028 0.95636 D43 0.99688 0.00003 0.00009 -0.00202 -0.00194 0.99494 D44 -2.15405 0.00008 0.00455 -0.00070 0.00386 -2.15019 D45 3.12357 0.00008 -0.00185 0.00016 -0.00170 3.12188 D46 -0.02736 0.00013 0.00262 0.00148 0.00410 -0.02326 D47 -1.00968 0.00014 0.00065 -0.00055 0.00009 -1.00959 D48 2.12258 0.00019 0.00511 0.00077 0.00588 2.12846 D49 -0.00001 0.00000 0.00001 -0.00004 -0.00003 -0.00004 D50 2.12415 -0.00014 -0.00086 -0.00101 -0.00188 2.12227 D51 -2.13185 -0.00016 -0.00272 -0.00163 -0.00434 -2.13619 D52 -2.12422 0.00016 0.00085 0.00112 0.00198 -2.12224 D53 -0.00006 0.00001 -0.00002 0.00015 0.00013 0.00007 D54 2.02712 -0.00001 -0.00187 -0.00047 -0.00233 2.02479 D55 2.13180 0.00017 0.00272 0.00166 0.00438 2.13618 D56 -2.02722 0.00002 0.00185 0.00068 0.00252 -2.02470 D57 -0.00004 0.00000 -0.00001 0.00007 0.00006 0.00002 D58 1.88191 -0.00008 -0.00682 -0.00674 -0.01354 1.86837 D59 -2.28869 -0.00010 -0.00557 -0.00822 -0.01378 -2.30248 D60 -0.20576 -0.00006 -0.00747 -0.00780 -0.01524 -0.22100 D61 -1.88213 0.00016 0.00666 0.00777 0.01441 -1.86772 D62 0.20583 0.00006 0.00748 0.00768 0.01514 0.22097 D63 2.28885 0.00009 0.00563 0.00775 0.01337 2.30222 D64 0.00023 0.00002 0.00014 -0.00092 -0.00078 -0.00055 D65 2.10959 0.00007 -0.00050 -0.00005 -0.00055 2.10904 D66 -2.10420 0.00006 -0.00058 -0.00038 -0.00096 -2.10516 D67 -2.10936 -0.00004 0.00063 -0.00084 -0.00021 -2.10957 D68 0.00000 0.00001 0.00000 0.00002 0.00002 0.00002 D69 2.06939 0.00000 -0.00008 -0.00030 -0.00038 2.06901 D70 2.10451 -0.00004 0.00076 -0.00086 -0.00010 2.10441 D71 -2.06931 0.00002 0.00013 0.00001 0.00013 -2.06918 D72 0.00008 0.00000 0.00005 -0.00032 -0.00027 -0.00019 D73 -0.34325 -0.00014 -0.01262 -0.01300 -0.02563 -0.36888 D74 -2.40504 -0.00012 -0.01244 -0.01191 -0.02434 -2.42938 D75 1.76783 -0.00002 -0.01108 -0.01297 -0.02407 1.74376 D76 0.34322 0.00015 0.01261 0.01306 0.02568 0.36890 D77 2.40499 0.00013 0.01243 0.01201 0.02443 2.42942 D78 -1.76785 0.00002 0.01108 0.01300 0.02409 -1.74376 D79 -0.00010 -0.00002 -0.00006 0.00038 0.00033 0.00023 D80 -3.13208 -0.00007 -0.00466 -0.00097 -0.00563 -3.13772 D81 3.13233 0.00002 0.00479 0.00004 0.00484 3.13716 D82 0.00034 -0.00003 0.00019 -0.00131 -0.00113 -0.00079 Item Value Threshold Converged? Maximum Force 0.000803 0.000450 NO RMS Force 0.000122 0.000300 YES Maximum Displacement 0.045585 0.001800 NO RMS Displacement 0.005983 0.001200 NO Predicted change in Energy=-1.661977D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.753780 1.293584 0.097836 2 6 0 -0.755289 -1.295219 0.099219 3 6 0 0.408073 0.775964 -0.783853 4 1 0 0.308555 1.187241 -1.796160 5 6 0 0.408908 -0.775501 -0.784384 6 1 0 0.309895 -1.186012 -1.797090 7 1 0 -0.733493 -2.388451 0.131860 8 1 0 -0.731521 2.386786 0.129913 9 6 0 -2.065820 -0.778771 -0.565959 10 1 0 -2.136744 -1.170033 -1.588809 11 1 0 -2.927621 -1.169513 -0.016715 12 6 0 -2.064617 0.777542 -0.567190 13 1 0 -2.134949 1.167539 -1.590566 14 1 0 -2.926062 1.170034 -0.018636 15 8 0 1.699988 -1.142881 -0.304166 16 8 0 1.698662 1.144473 -0.303449 17 6 0 2.324652 0.000982 0.241756 18 1 0 3.381714 0.001708 -0.051990 19 1 0 2.239033 0.000608 1.338506 20 6 0 -0.642687 0.669150 1.469037 21 6 0 -0.643622 -0.669896 1.469884 22 1 0 -0.573399 1.277430 2.366844 23 1 0 -0.574488 -1.277380 2.368245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.588803 0.000000 3 C 1.547646 2.534369 0.000000 4 H 2.174186 3.299521 1.097186 0.000000 5 C 2.532048 1.551199 1.551465 2.210456 0.000000 6 H 3.297051 2.177735 2.210348 2.373254 1.097222 7 H 3.682248 1.093937 3.486435 4.193889 2.178576 8 H 1.093899 3.682209 2.174486 2.496081 3.483758 9 C 2.541009 1.557778 2.929987 3.319074 2.484351 10 H 3.290405 2.184841 3.303172 3.402826 2.698722 11 H 3.287180 2.179053 3.937034 4.381045 3.446301 12 C 1.557836 2.540626 2.482164 2.703732 2.928727 13 H 2.184998 3.289987 2.696493 2.452217 3.300991 14 H 2.178908 3.286886 3.443443 3.690885 3.936179 15 O 3.481228 2.492853 2.362439 3.097032 1.425646 16 O 2.489525 3.483692 1.425555 2.040199 2.362427 17 C 3.341897 3.344621 2.307759 3.102412 2.307805 18 H 4.335170 4.338165 3.158741 3.727188 3.158802 19 H 3.488263 3.490123 2.908265 3.867942 2.908326 20 C 1.510778 2.397462 2.488176 3.440173 2.875895 21 C 2.397895 1.510702 2.876787 3.875905 2.490120 22 H 2.276224 3.434199 3.337911 4.256358 3.887118 23 H 3.434641 2.276287 3.888106 4.918983 3.340362 6 7 8 9 10 6 H 0.000000 7 H 2.501073 0.000000 8 H 4.190796 4.775238 0.000000 9 C 2.706575 2.202979 3.505045 0.000000 10 H 2.455539 2.532658 4.192805 1.097423 0.000000 11 H 3.694796 2.514376 4.182298 1.094098 1.759821 12 C 3.317606 3.504865 2.202899 1.556314 2.200445 13 H 3.399870 4.192362 2.533026 2.200618 2.337573 14 H 4.380099 4.182443 2.513675 2.199413 2.926496 15 O 2.040354 2.768284 4.308041 3.792417 4.046178 16 O 3.096902 4.311197 2.763500 4.235458 4.660410 17 C 3.102434 3.882489 3.878758 4.531740 4.962489 18 H 3.727215 4.762519 4.758192 5.527110 5.847065 19 H 3.868023 3.999938 3.997341 4.771392 5.393236 20 C 3.875129 3.338445 2.179775 2.874542 3.868491 21 C 3.442192 2.179867 3.338645 2.485791 3.440226 22 H 4.918038 4.296448 2.501906 3.880285 4.907271 23 H 4.259166 2.502235 4.296615 3.328999 4.255637 11 12 13 14 15 11 H 0.000000 12 C 2.199732 0.000000 13 H 2.926969 1.097425 0.000000 14 H 2.339548 1.094097 1.759781 0.000000 15 O 4.636605 4.234320 4.658284 5.179908 0.000000 16 O 5.180660 3.790312 4.043980 4.633556 2.287355 17 C 5.387322 4.530246 4.960474 5.385581 1.413032 18 H 6.417220 5.525385 5.844652 6.415149 2.049849 19 H 5.468100 4.770399 5.391930 5.466955 2.072802 20 C 3.287714 2.485931 3.440407 2.770894 3.451932 21 C 2.770604 2.874712 3.868665 3.287942 2.977160 22 H 4.148643 3.328990 4.255773 3.352174 4.261513 23 H 3.352149 3.880717 4.907631 4.149330 3.511853 16 17 18 19 20 16 O 0.000000 17 C 1.413041 0.000000 18 H 2.049831 1.097118 0.000000 19 H 2.072787 1.100087 1.799778 0.000000 20 C 2.974820 3.279904 4.353712 2.961131 0.000000 21 C 3.452960 3.281619 4.355512 2.962522 1.339046 22 H 3.508618 3.813662 4.808445 3.255384 1.086675 23 H 4.262690 3.815911 4.810939 3.257225 2.145275 21 22 23 21 C 0.000000 22 H 2.145121 0.000000 23 H 1.086678 2.554810 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 0.729230 -1.294071 0.108245 2 6 0 0.732942 1.294730 0.106388 3 6 0 -0.441054 -0.776546 -0.762277 4 1 0 -0.352142 -1.189160 -1.775026 5 6 0 -0.440584 0.774918 -0.764732 6 1 0 -0.351485 1.184091 -1.778899 7 1 0 0.712402 2.388020 0.137886 8 1 0 0.706373 -2.387213 0.141908 9 6 0 2.036232 0.776335 -0.571384 10 1 0 2.097123 1.166270 -1.595387 11 1 0 2.903882 1.167016 -0.031383 12 6 0 2.033701 -0.779977 -0.570664 13 1 0 2.093335 -1.171300 -1.594213 14 1 0 2.900325 -1.172529 -0.030374 15 8 0 -1.726423 1.144000 -0.271922 16 8 0 -1.727023 -1.143352 -0.268368 17 6 0 -2.346492 0.001349 0.281723 18 1 0 -3.406475 0.001167 -0.001301 19 1 0 -2.249769 0.003007 1.377548 20 6 0 0.632559 -0.667846 1.479722 21 6 0 0.634635 0.671199 1.478891 22 1 0 0.571854 -1.274954 2.378942 23 1 0 0.575116 1.279853 2.377148 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0418053 1.1617705 1.0587727 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 674.8842699545 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= 8.98D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\IRC calcs\endo\E2_endo_IRCTSE_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000818 -0.000377 0.000443 Ang= 0.11 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.585700165 A.U. after 10 cycles NFock= 10 Conv=0.66D-08 -V/T= 2.0092 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 -0.000487963 0.000279172 0.000033973 2 6 0.000478467 0.000217616 -0.000695942 3 6 0.000625847 0.000480634 -0.000288253 4 1 -0.000098382 -0.000021794 0.000070560 5 6 -0.000144878 -0.001052936 0.000395725 6 1 -0.000183053 -0.000059258 0.000185637 7 1 -0.000146824 0.000043520 0.000073130 8 1 -0.000281532 0.000023914 0.000175575 9 6 0.000329548 0.000019247 -0.000095758 10 1 -0.000021609 0.000020574 -0.000021890 11 1 0.000037587 -0.000016521 0.000041136 12 6 0.000125177 0.000003276 0.000038182 13 1 -0.000004432 -0.000033881 -0.000024286 14 1 0.000036308 0.000041916 0.000025401 15 8 -0.000324308 -0.000146277 -0.000212835 16 8 -0.000103201 0.000129545 -0.000179232 17 6 0.000300145 0.000025718 0.000450076 18 1 -0.000152657 -0.000006867 -0.000039192 19 1 -0.000047086 -0.000005492 -0.000132086 20 6 -0.000157965 -0.000351515 0.000244462 21 6 -0.000023159 0.000395399 0.000063691 22 1 0.000135819 0.000050086 -0.000056369 23 1 0.000108153 -0.000036075 -0.000051706 ------------------------------------------------------------------- Cartesian Forces: Max 0.001052936 RMS 0.000253091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000793517 RMS 0.000120342 Search for a local minimum. Step number 17 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 DE= -2.00D-05 DEPred=-1.66D-05 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 7.35D-02 DXNew= 1.2086D+00 2.2038D-01 Trust test= 1.20D+00 RLast= 7.35D-02 DXMaxT set to 7.19D-01 ITU= 1 1 1 1 1 1 -1 0 -1 0 -1 1 0 0 1 1 0 Eigenvalues --- 0.00287 0.00604 0.01294 0.01370 0.02110 Eigenvalues --- 0.02240 0.02420 0.02624 0.03412 0.04015 Eigenvalues --- 0.04486 0.04726 0.04864 0.05065 0.05180 Eigenvalues --- 0.05290 0.05419 0.06026 0.06826 0.07056 Eigenvalues --- 0.07177 0.07814 0.07859 0.07913 0.08536 Eigenvalues --- 0.08654 0.08779 0.09385 0.09883 0.10290 Eigenvalues --- 0.11712 0.12130 0.12189 0.14277 0.15999 Eigenvalues --- 0.16109 0.17248 0.18673 0.18998 0.22101 Eigenvalues --- 0.25737 0.28481 0.29069 0.30548 0.32465 Eigenvalues --- 0.32507 0.33059 0.33070 0.33683 0.34023 Eigenvalues --- 0.34863 0.34917 0.35276 0.35278 0.35552 Eigenvalues --- 0.36395 0.36701 0.36841 0.40495 0.40760 Eigenvalues --- 0.41162 0.43975 0.51562 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-5.44779958D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.70441 0.71831 -0.59244 0.08777 0.08195 Iteration 1 RMS(Cart)= 0.00195665 RMS(Int)= 0.00002190 Iteration 2 RMS(Cart)= 0.00000323 RMS(Int)= 0.00002171 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002171 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92463 0.00047 0.00322 0.00113 0.00436 2.92899 R2 2.06717 0.00002 0.00010 -0.00007 0.00003 2.06720 R3 2.94388 -0.00021 -0.00063 -0.00015 -0.00078 2.94311 R4 2.85496 0.00012 0.00044 0.00015 0.00057 2.85553 R5 2.93134 -0.00079 -0.00162 -0.00208 -0.00369 2.92765 R6 2.06724 -0.00004 0.00005 -0.00011 -0.00006 2.06718 R7 2.94377 -0.00019 -0.00055 -0.00010 -0.00064 2.94313 R8 2.85481 0.00018 0.00054 0.00022 0.00075 2.85557 R9 2.07338 -0.00006 0.00014 -0.00022 -0.00008 2.07330 R10 2.93184 0.00059 0.00140 0.00104 0.00246 2.93430 R11 2.69391 -0.00010 -0.00061 0.00024 -0.00038 2.69353 R12 2.07345 -0.00013 0.00009 -0.00025 -0.00016 2.07329 R13 2.69408 -0.00027 -0.00073 0.00016 -0.00058 2.69350 R14 2.07383 0.00002 0.00000 0.00000 0.00000 2.07382 R15 2.06755 0.00000 0.00005 -0.00009 -0.00004 2.06750 R16 2.94101 0.00000 0.00033 -0.00060 -0.00026 2.94075 R17 2.07383 0.00001 -0.00001 0.00000 -0.00001 2.07382 R18 2.06754 0.00000 0.00005 -0.00009 -0.00004 2.06750 R19 2.67024 0.00026 -0.00026 0.00045 0.00019 2.67044 R20 2.67026 0.00024 -0.00027 0.00044 0.00018 2.67044 R21 2.07325 -0.00014 0.00019 -0.00048 -0.00029 2.07296 R22 2.07886 -0.00013 0.00034 -0.00056 -0.00022 2.07864 R23 2.53043 -0.00019 0.00013 -0.00063 -0.00053 2.52990 R24 2.05352 -0.00001 0.00003 -0.00004 -0.00001 2.05351 R25 2.05352 -0.00002 0.00003 -0.00004 -0.00002 2.05351 A1 1.91312 0.00020 -0.00002 0.00162 0.00161 1.91473 A2 1.85220 -0.00011 -0.00078 -0.00009 -0.00088 1.85132 A3 1.90035 -0.00010 -0.00094 0.00014 -0.00081 1.89954 A4 1.93980 -0.00005 0.00069 -0.00099 -0.00030 1.93949 A5 1.96595 -0.00004 0.00023 -0.00068 -0.00045 1.96550 A6 1.88853 0.00009 0.00074 0.00004 0.00078 1.88931 A7 1.91439 -0.00007 -0.00092 0.00100 0.00009 1.91448 A8 1.85156 0.00004 -0.00032 0.00021 -0.00012 1.85144 A9 1.89934 0.00008 -0.00021 0.00062 0.00041 1.89975 A10 1.93994 0.00001 0.00057 -0.00105 -0.00048 1.93946 A11 1.96613 0.00000 0.00009 -0.00077 -0.00067 1.96546 A12 1.88849 -0.00005 0.00076 0.00006 0.00082 1.88932 A13 1.90939 0.00000 0.00009 -0.00045 -0.00035 1.90904 A14 1.91246 -0.00017 -0.00034 -0.00046 -0.00080 1.91166 A15 1.98363 0.00009 0.00067 0.00091 0.00157 1.98520 A16 1.95474 0.00005 -0.00108 0.00083 -0.00025 1.95449 A17 1.87145 0.00002 0.00069 -0.00028 0.00041 1.87186 A18 1.83188 0.00002 -0.00007 -0.00050 -0.00055 1.83133 A19 1.91181 0.00004 0.00013 -0.00016 -0.00003 1.91178 A20 1.90993 -0.00014 -0.00030 -0.00070 -0.00099 1.90894 A21 1.98391 0.00001 0.00047 0.00079 0.00125 1.98515 A22 1.95455 0.00006 -0.00094 0.00093 -0.00002 1.95453 A23 1.83182 -0.00002 -0.00002 -0.00047 -0.00048 1.83134 A24 1.87151 0.00005 0.00064 -0.00031 0.00033 1.87184 A25 1.91151 -0.00003 -0.00043 0.00062 0.00019 1.91170 A26 1.90700 -0.00004 0.00002 -0.00025 -0.00023 1.90676 A27 1.90839 0.00011 0.00039 0.00003 0.00043 1.90881 A28 1.86467 0.00003 -0.00006 0.00004 -0.00002 1.86465 A29 1.93461 0.00005 0.00027 -0.00024 0.00003 1.93464 A30 1.93707 -0.00011 -0.00020 -0.00020 -0.00040 1.93667 A31 1.90876 -0.00002 0.00012 -0.00015 -0.00002 1.90874 A32 1.91165 0.00007 -0.00053 0.00055 0.00002 1.91167 A33 1.90673 -0.00008 0.00021 -0.00012 0.00008 1.90682 A34 1.93485 -0.00001 0.00010 -0.00035 -0.00026 1.93459 A35 1.93663 0.00002 0.00011 0.00001 0.00012 1.93676 A36 1.86460 0.00001 -0.00002 0.00007 0.00005 1.86466 A37 1.89851 0.00002 -0.00009 -0.00034 -0.00034 1.89817 A38 1.89853 -0.00008 -0.00011 -0.00035 -0.00037 1.89816 A39 1.88618 0.00006 0.00079 -0.00135 -0.00049 1.88569 A40 1.89972 -0.00004 -0.00028 0.00025 -0.00006 1.89966 A41 1.92890 -0.00003 0.00054 -0.00036 0.00018 1.92907 A42 1.89969 -0.00004 -0.00026 0.00026 -0.00002 1.89967 A43 1.92886 -0.00001 0.00056 -0.00034 0.00022 1.92908 A44 1.91975 0.00007 -0.00135 0.00151 0.00016 1.91991 A45 1.99747 -0.00004 -0.00002 -0.00022 -0.00021 1.99725 A46 2.12139 -0.00005 0.00000 -0.00022 -0.00012 2.12127 A47 2.16432 0.00009 -0.00019 0.00044 0.00035 2.16466 A48 1.99699 0.00012 0.00032 0.00002 0.00036 1.99735 A49 2.12160 -0.00011 -0.00015 -0.00033 -0.00038 2.12123 A50 2.16459 0.00000 -0.00039 0.00031 0.00002 2.16461 D1 -1.03027 -0.00003 -0.00175 0.00071 -0.00104 -1.03131 D2 3.10367 0.00002 -0.00025 0.00026 0.00002 3.10369 D3 1.06067 0.00005 -0.00035 0.00064 0.00027 1.06094 D4 1.06596 -0.00004 -0.00140 0.00035 -0.00105 1.06491 D5 -1.08328 0.00001 0.00009 -0.00009 0.00001 -1.08327 D6 -3.12628 0.00004 -0.00001 0.00028 0.00027 -3.12602 D7 3.09522 -0.00004 -0.00141 0.00042 -0.00099 3.09422 D8 0.94598 0.00001 0.00008 -0.00003 0.00006 0.94604 D9 -1.09702 0.00004 -0.00002 0.00035 0.00032 -1.09671 D10 1.08209 -0.00005 -0.00069 -0.00031 -0.00100 1.08109 D11 -1.04155 -0.00008 -0.00055 -0.00013 -0.00068 -1.04223 D12 -3.07835 -0.00008 -0.00035 -0.00046 -0.00081 -3.07916 D13 -3.12231 0.00010 -0.00081 0.00105 0.00023 -3.12207 D14 1.03724 0.00007 -0.00067 0.00123 0.00055 1.03779 D15 -0.99956 0.00007 -0.00047 0.00090 0.00043 -0.99913 D16 -0.95513 0.00007 0.00045 -0.00044 0.00001 -0.95512 D17 -3.07877 0.00005 0.00059 -0.00026 0.00033 -3.07844 D18 1.16762 0.00004 0.00079 -0.00059 0.00020 1.16782 D19 -0.99709 0.00004 0.00032 0.00033 0.00065 -0.99644 D20 2.14904 0.00005 -0.00469 0.00062 -0.00407 2.14496 D21 -3.12300 -0.00011 0.00084 -0.00137 -0.00053 -3.12353 D22 0.02312 -0.00011 -0.00417 -0.00108 -0.00525 0.01787 D23 1.00875 -0.00009 -0.00072 0.00031 -0.00040 1.00835 D24 -2.12831 -0.00008 -0.00573 0.00061 -0.00512 -2.13343 D25 -3.10360 0.00000 0.00022 -0.00029 -0.00008 -3.10368 D26 1.03065 -0.00002 0.00149 -0.00088 0.00061 1.03126 D27 -1.06095 0.00001 0.00056 -0.00050 0.00008 -1.06087 D28 1.08287 0.00000 0.00022 0.00030 0.00051 1.08338 D29 -1.06607 -0.00001 0.00150 -0.00029 0.00120 -1.06487 D30 3.12552 0.00001 0.00057 0.00009 0.00067 3.12619 D31 -0.94552 0.00000 -0.00040 -0.00018 -0.00058 -0.94610 D32 -3.09445 -0.00001 0.00088 -0.00078 0.00010 -3.09435 D33 1.09714 0.00001 -0.00005 -0.00040 -0.00043 1.09671 D34 1.04369 -0.00009 -0.00099 -0.00091 -0.00190 1.04179 D35 3.08064 -0.00010 -0.00130 -0.00065 -0.00195 3.07869 D36 -1.07933 -0.00020 -0.00129 -0.00104 -0.00232 -1.08165 D37 -1.03631 -0.00003 0.00000 -0.00167 -0.00167 -1.03799 D38 1.00063 -0.00004 -0.00031 -0.00141 -0.00172 0.99891 D39 3.12385 -0.00013 -0.00031 -0.00179 -0.00210 3.12175 D40 3.07939 0.00000 -0.00102 -0.00005 -0.00108 3.07831 D41 -1.16685 -0.00001 -0.00133 0.00021 -0.00113 -1.16798 D42 0.95636 -0.00011 -0.00133 -0.00018 -0.00150 0.95486 D43 0.99494 0.00017 0.00122 0.00071 0.00193 0.99687 D44 -2.15019 0.00014 0.00552 -0.00007 0.00546 -2.14473 D45 3.12188 0.00013 -0.00002 0.00191 0.00189 3.12376 D46 -0.02326 0.00011 0.00429 0.00113 0.00542 -0.01784 D47 -1.00959 0.00011 0.00132 0.00010 0.00142 -1.00817 D48 2.12846 0.00008 0.00562 -0.00068 0.00495 2.13341 D49 -0.00004 -0.00001 0.00002 0.00001 0.00003 -0.00001 D50 2.12227 -0.00011 -0.00088 -0.00037 -0.00126 2.12101 D51 -2.13619 -0.00003 -0.00061 -0.00056 -0.00116 -2.13735 D52 -2.12224 0.00008 0.00084 0.00034 0.00118 -2.12105 D53 0.00007 -0.00003 -0.00006 -0.00004 -0.00010 -0.00003 D54 2.02479 0.00005 0.00022 -0.00023 0.00000 2.02479 D55 2.13618 0.00002 0.00060 0.00055 0.00114 2.13732 D56 -2.02470 -0.00008 -0.00030 0.00017 -0.00015 -2.02485 D57 0.00002 0.00000 -0.00003 -0.00002 -0.00005 -0.00003 D58 1.86837 -0.00014 0.00109 -0.00462 -0.00351 1.86486 D59 -2.30248 -0.00007 0.00212 -0.00480 -0.00267 -2.30515 D60 -0.22100 0.00000 0.00118 -0.00423 -0.00304 -0.22404 D61 -1.86772 -0.00004 -0.00154 0.00433 0.00277 -1.86495 D62 0.22097 0.00001 -0.00113 0.00426 0.00312 0.22409 D63 2.30222 0.00009 -0.00193 0.00495 0.00302 2.30524 D64 -0.00055 -0.00004 0.00039 0.00028 0.00067 0.00011 D65 2.10904 0.00003 -0.00013 0.00064 0.00051 2.10955 D66 -2.10516 0.00005 -0.00002 0.00051 0.00049 -2.10466 D67 -2.10957 -0.00010 0.00050 -0.00037 0.00013 -2.10944 D68 0.00002 -0.00003 -0.00002 0.00000 -0.00002 0.00000 D69 2.06901 -0.00001 0.00009 -0.00013 -0.00004 2.06897 D70 2.10441 -0.00010 0.00054 -0.00014 0.00040 2.10481 D71 -2.06918 -0.00002 0.00002 0.00023 0.00025 -2.06893 D72 -0.00019 -0.00001 0.00013 0.00010 0.00023 0.00004 D73 -0.36888 -0.00003 0.00179 -0.00701 -0.00525 -0.37412 D74 -2.42938 0.00001 0.00180 -0.00670 -0.00492 -2.43429 D75 1.74376 -0.00002 0.00331 -0.00850 -0.00518 1.73858 D76 0.36890 0.00001 -0.00181 0.00699 0.00521 0.37410 D77 2.42942 -0.00004 -0.00184 0.00667 0.00485 2.43427 D78 -1.74376 0.00001 -0.00332 0.00849 0.00517 -1.73859 D79 0.00023 0.00004 -0.00017 -0.00011 -0.00028 -0.00005 D80 -3.13772 0.00007 -0.00461 0.00068 -0.00391 3.14155 D81 3.13716 0.00004 0.00500 -0.00042 0.00457 -3.14145 D82 -0.00079 0.00006 0.00056 0.00038 0.00094 0.00015 Item Value Threshold Converged? Maximum Force 0.000794 0.000450 NO RMS Force 0.000120 0.000300 YES Maximum Displacement 0.010839 0.001800 NO RMS Displacement 0.001957 0.001200 NO Predicted change in Energy=-8.298453D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.755228 1.294605 0.098498 2 6 0 -0.754566 -1.294409 0.098834 3 6 0 0.408311 0.776224 -0.784572 4 1 0 0.307699 1.186638 -1.797073 5 6 0 0.408355 -0.776543 -0.784112 6 1 0 0.307734 -1.187601 -1.796344 7 1 0 -0.733476 -2.387603 0.132182 8 1 0 -0.734529 2.387826 0.131436 9 6 0 -2.064538 -0.778370 -0.566965 10 1 0 -2.134626 -1.169004 -1.590110 11 1 0 -2.926408 -1.170003 -0.018508 12 6 0 -2.064994 0.777806 -0.567086 13 1 0 -2.135312 1.168191 -1.590309 14 1 0 -2.927044 1.169108 -0.018675 15 8 0 1.699752 -1.143538 -0.305360 16 8 0 1.699692 1.143568 -0.305997 17 6 0 2.323205 0.000183 0.242504 18 1 0 3.381153 0.000127 -0.047458 19 1 0 2.233539 0.000482 1.338812 20 6 0 -0.642811 0.669735 1.469726 21 6 0 -0.642436 -0.669031 1.469874 22 1 0 -0.569331 1.277923 2.367255 23 1 0 -0.568752 -1.276928 2.367582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.589014 0.000000 3 C 1.549953 2.533814 0.000000 4 H 2.175927 3.298252 1.097143 0.000000 5 C 2.534281 1.549247 1.552767 2.211403 0.000000 6 H 3.298736 2.175221 2.211427 2.374240 1.097136 7 H 3.682426 1.093905 3.486247 4.193002 2.176899 8 H 1.093913 3.682434 2.177709 2.499648 3.486781 9 C 2.540544 1.557437 2.929011 3.316916 2.482410 10 H 3.289910 2.184679 3.301414 3.399534 2.696371 11 H 3.286640 2.178564 3.936370 4.379097 3.444068 12 C 1.557424 2.540619 2.482850 2.703643 2.929259 13 H 2.184647 3.289994 2.696826 2.451814 3.301846 14 H 2.178593 3.286698 3.444641 3.691419 3.936539 15 O 3.483471 2.491950 2.362827 3.097216 1.425340 16 O 2.492601 3.482959 1.425356 2.040296 2.362831 17 C 3.342606 3.342049 2.307367 3.103195 2.307357 18 H 4.336661 4.336058 3.159660 3.730293 3.159652 19 H 3.485091 3.484690 2.905510 3.866472 2.905489 20 C 1.511081 2.397852 2.489590 3.441313 2.876883 21 C 2.397762 1.511100 2.876693 3.875463 2.489212 22 H 2.276421 3.434667 3.337888 4.256659 3.886877 23 H 3.434574 2.276412 3.886665 4.917487 3.337410 6 7 8 9 10 6 H 0.000000 7 H 2.498666 0.000000 8 H 4.193606 4.775429 0.000000 9 C 2.703057 2.202308 3.504496 0.000000 10 H 2.451122 2.532685 4.192259 1.097421 0.000000 11 H 3.690620 2.512808 4.181503 1.094075 1.759788 12 C 3.317188 3.504529 2.202325 1.556176 2.200340 13 H 3.400100 4.192349 2.532609 2.200305 2.337195 14 H 4.379266 4.181469 2.512953 2.199366 2.926449 15 O 2.040267 2.767623 4.311270 3.790998 4.043970 16 O 3.097262 4.310623 2.768566 4.234546 4.658211 17 C 3.103202 3.880334 3.881097 4.529203 4.959611 18 H 3.730310 4.760640 4.761507 5.525532 5.845551 19 H 3.866454 3.995258 3.995823 4.765718 5.387685 20 C 3.875622 3.338346 2.179741 2.875140 3.868988 21 C 3.440918 2.179724 3.338304 2.486573 3.440946 22 H 4.917683 4.296344 2.501612 3.882478 4.909006 23 H 4.256112 2.501549 4.296308 3.331292 4.257575 11 12 13 14 15 11 H 0.000000 12 C 2.199302 0.000000 13 H 2.926353 1.097420 0.000000 14 H 2.339111 1.094076 1.759794 0.000000 15 O 4.635120 4.234782 4.658638 5.180518 0.000000 16 O 5.180353 3.791413 4.044418 4.635719 2.287106 17 C 5.384784 4.529507 4.960023 5.385139 1.413134 18 H 6.415245 5.525877 5.846038 6.415661 2.049779 19 H 5.462362 4.765928 5.387964 5.462607 2.072924 20 C 3.288508 2.486541 3.440905 2.771720 3.453476 21 C 2.771783 2.875102 3.868951 3.288459 2.976989 22 H 4.152110 3.331288 4.257540 3.356086 4.260879 23 H 3.356099 3.882390 4.908933 4.151970 3.508351 16 17 18 19 20 16 O 0.000000 17 C 1.413135 0.000000 18 H 2.049784 1.096965 0.000000 19 H 2.072929 1.099968 1.799656 0.000000 20 C 2.977420 3.278967 4.352300 2.956084 0.000000 21 C 3.453230 3.278615 4.351935 2.955784 1.338766 22 H 3.508959 3.809718 4.803116 3.247404 1.086669 23 H 4.260594 3.809250 4.802607 3.246996 2.145024 21 22 23 21 C 0.000000 22 H 2.145056 0.000000 23 H 1.086668 2.554851 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 0.731861 -1.294574 0.107575 2 6 0 0.731104 1.294440 0.108013 3 6 0 -0.440529 -0.776206 -0.763718 4 1 0 -0.350098 -1.186579 -1.777196 5 6 0 -0.440627 0.776561 -0.763201 6 1 0 -0.350216 1.187661 -1.776379 7 1 0 0.710309 2.387632 0.141612 8 1 0 0.711536 -2.387797 0.140679 9 6 0 2.034327 0.778476 -0.570959 10 1 0 2.094097 1.169149 -1.594743 11 1 0 2.901659 1.170121 -0.031191 12 6 0 2.034841 -0.777700 -0.571141 13 1 0 2.094870 -1.168046 -1.595035 14 1 0 2.902383 -1.168989 -0.031451 15 8 0 -1.727153 1.143490 -0.271459 16 8 0 -1.727012 -1.143616 -0.272181 17 6 0 -2.345016 -0.000276 0.282612 18 1 0 -3.405829 -0.000249 0.003315 19 1 0 -2.244318 -0.000611 1.377961 20 6 0 0.633230 -0.669758 1.479888 21 6 0 0.632806 0.669008 1.480090 22 1 0 0.568812 -1.277982 2.378089 23 1 0 0.568139 1.276869 2.378516 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0409572 1.1618960 1.0590332 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 674.8779307592 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= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\IRC calcs\endo\E2_endo_IRCTSE_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000696 0.000098 -0.000375 Ang= -0.09 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.585708050 A.U. after 9 cycles NFock= 9 Conv=0.18D-08 -V/T= 2.0092 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 0.000238364 -0.000057801 -0.000220073 2 6 0.000046396 -0.000040529 -0.000074195 3 6 -0.000013633 0.000325946 0.000096849 4 1 -0.000070188 0.000029299 0.000097530 5 6 0.000140765 -0.000211893 -0.000037248 6 1 -0.000052991 -0.000013009 0.000075068 7 1 -0.000152422 -0.000008630 0.000085064 8 1 -0.000126037 -0.000005029 0.000064823 9 6 0.000086979 0.000011081 0.000007658 10 1 -0.000006606 0.000006094 -0.000013492 11 1 0.000011386 -0.000041785 0.000030530 12 6 0.000126704 -0.000014936 -0.000019814 13 1 -0.000009908 -0.000003531 -0.000013327 14 1 0.000012052 0.000036568 0.000033627 15 8 -0.000150646 -0.000169735 -0.000089407 16 8 -0.000192376 0.000172204 -0.000095237 17 6 0.000222598 -0.000004374 0.000342794 18 1 -0.000109806 0.000001193 -0.000076525 19 1 -0.000037656 0.000001339 -0.000086333 20 6 0.000014441 -0.000047090 -0.000036576 21 6 -0.000012310 0.000037905 -0.000001819 22 1 0.000014773 0.000039971 -0.000034501 23 1 0.000020123 -0.000043257 -0.000035395 ------------------------------------------------------------------- Cartesian Forces: Max 0.000342794 RMS 0.000103960 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000301128 RMS 0.000052612 Search for a local minimum. Step number 18 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 DE= -7.89D-06 DEPred=-8.30D-06 R= 9.50D-01 TightC=F SS= 1.41D+00 RLast= 2.26D-02 DXNew= 1.2086D+00 6.7931D-02 Trust test= 9.50D-01 RLast= 2.26D-02 DXMaxT set to 7.19D-01 ITU= 1 1 1 1 1 1 1 -1 0 -1 0 -1 1 0 0 1 1 0 Eigenvalues --- 0.00366 0.00605 0.01248 0.01295 0.02110 Eigenvalues --- 0.02234 0.02430 0.02645 0.03442 0.04042 Eigenvalues --- 0.04450 0.04730 0.04869 0.05073 0.05181 Eigenvalues --- 0.05293 0.05422 0.05949 0.06882 0.07052 Eigenvalues --- 0.07214 0.07841 0.07862 0.07940 0.08387 Eigenvalues --- 0.08657 0.08727 0.09548 0.10288 0.10383 Eigenvalues --- 0.11712 0.12178 0.12209 0.15864 0.15996 Eigenvalues --- 0.17241 0.18349 0.18573 0.19903 0.22402 Eigenvalues --- 0.25578 0.28493 0.29186 0.29903 0.32465 Eigenvalues --- 0.32495 0.32974 0.33060 0.33484 0.34014 Eigenvalues --- 0.34550 0.34938 0.34976 0.35277 0.35278 Eigenvalues --- 0.36395 0.36724 0.36861 0.39856 0.40501 Eigenvalues --- 0.41280 0.42884 0.52302 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-9.14185135D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.98947 0.09483 -0.18753 0.02979 0.07343 Iteration 1 RMS(Cart)= 0.00070929 RMS(Int)= 0.00001619 Iteration 2 RMS(Cart)= 0.00000054 RMS(Int)= 0.00001618 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92899 -0.00030 -0.00057 -0.00062 -0.00118 2.92780 R2 2.06720 -0.00001 -0.00002 0.00002 0.00000 2.06720 R3 2.94311 -0.00009 -0.00047 0.00003 -0.00044 2.94267 R4 2.85553 -0.00003 0.00026 -0.00009 0.00017 2.85570 R5 2.92765 -0.00005 0.00060 -0.00048 0.00012 2.92777 R6 2.06718 0.00001 0.00000 0.00002 0.00002 2.06720 R7 2.94313 -0.00010 -0.00049 0.00003 -0.00046 2.94267 R8 2.85557 -0.00004 0.00023 -0.00010 0.00013 2.85570 R9 2.07330 -0.00007 -0.00007 -0.00006 -0.00013 2.07317 R10 2.93430 0.00026 0.00110 0.00014 0.00124 2.93554 R11 2.69353 -0.00014 -0.00034 -0.00012 -0.00047 2.69306 R12 2.07329 -0.00006 -0.00006 -0.00006 -0.00012 2.07317 R13 2.69350 -0.00010 -0.00032 -0.00012 -0.00044 2.69306 R14 2.07382 0.00001 0.00005 -0.00003 0.00002 2.07384 R15 2.06750 0.00002 0.00007 -0.00003 0.00004 2.06754 R16 2.94075 0.00002 -0.00017 0.00006 -0.00011 2.94063 R17 2.07382 0.00001 0.00005 -0.00003 0.00002 2.07384 R18 2.06750 0.00002 0.00007 -0.00003 0.00003 2.06754 R19 2.67044 0.00019 0.00030 0.00012 0.00043 2.67086 R20 2.67044 0.00019 0.00030 0.00012 0.00043 2.67087 R21 2.07296 -0.00009 -0.00002 -0.00020 -0.00023 2.07274 R22 2.07864 -0.00008 -0.00006 -0.00022 -0.00028 2.07836 R23 2.52990 0.00002 -0.00013 0.00001 -0.00012 2.52978 R24 2.05351 -0.00001 -0.00002 0.00001 -0.00001 2.05350 R25 2.05351 0.00000 -0.00002 0.00001 -0.00001 2.05350 A1 1.91473 0.00003 0.00052 0.00057 0.00109 1.91581 A2 1.85132 0.00001 0.00002 0.00009 0.00012 1.85143 A3 1.89954 0.00000 -0.00047 0.00029 -0.00019 1.89936 A4 1.93949 -0.00002 -0.00029 -0.00035 -0.00064 1.93885 A5 1.96550 -0.00001 -0.00032 -0.00025 -0.00057 1.96493 A6 1.88931 -0.00001 0.00055 -0.00032 0.00023 1.88954 A7 1.91448 0.00008 0.00074 0.00060 0.00133 1.91581 A8 1.85144 -0.00002 -0.00009 0.00008 0.00000 1.85143 A9 1.89975 -0.00004 -0.00065 0.00026 -0.00039 1.89936 A10 1.93946 -0.00003 -0.00026 -0.00035 -0.00061 1.93885 A11 1.96546 -0.00002 -0.00028 -0.00025 -0.00053 1.96493 A12 1.88932 0.00002 0.00054 -0.00032 0.00022 1.88953 A13 1.90904 -0.00004 -0.00019 -0.00019 -0.00038 1.90867 A14 1.91166 0.00001 -0.00009 0.00002 -0.00007 1.91159 A15 1.98520 -0.00003 -0.00032 0.00022 -0.00011 1.98508 A16 1.95449 0.00002 -0.00015 0.00022 0.00006 1.95455 A17 1.87186 0.00002 0.00071 -0.00020 0.00051 1.87236 A18 1.83133 0.00003 0.00005 -0.00005 0.00003 1.83135 A19 1.91178 -0.00004 -0.00020 0.00001 -0.00019 1.91160 A20 1.90894 -0.00002 -0.00009 -0.00018 -0.00027 1.90866 A21 1.98515 -0.00002 -0.00027 0.00023 -0.00006 1.98509 A22 1.95453 0.00002 -0.00019 0.00021 0.00002 1.95455 A23 1.83134 0.00003 0.00004 -0.00005 0.00002 1.83136 A24 1.87184 0.00002 0.00073 -0.00020 0.00052 1.87236 A25 1.91170 0.00002 0.00004 0.00002 0.00006 1.91176 A26 1.90676 -0.00005 -0.00010 -0.00023 -0.00033 1.90644 A27 1.90881 0.00001 0.00011 -0.00004 0.00007 1.90889 A28 1.86465 0.00000 0.00000 -0.00001 -0.00001 1.86464 A29 1.93464 0.00000 -0.00008 0.00004 -0.00004 1.93459 A30 1.93667 0.00001 0.00002 0.00021 0.00023 1.93691 A31 1.90874 0.00003 0.00018 -0.00004 0.00014 1.90888 A32 1.91167 0.00000 0.00006 0.00003 0.00009 1.91176 A33 1.90682 -0.00004 -0.00014 -0.00023 -0.00038 1.90644 A34 1.93459 0.00001 -0.00004 0.00004 0.00001 1.93460 A35 1.93676 -0.00001 -0.00005 0.00020 0.00015 1.93691 A36 1.86466 0.00001 -0.00001 -0.00001 -0.00002 1.86464 A37 1.89817 -0.00006 0.00036 -0.00023 0.00025 1.89842 A38 1.89816 -0.00004 0.00037 -0.00022 0.00025 1.89842 A39 1.88569 0.00003 0.00041 -0.00024 0.00027 1.88595 A40 1.89966 -0.00004 -0.00001 -0.00037 -0.00041 1.89926 A41 1.92907 -0.00001 -0.00016 0.00011 -0.00007 1.92901 A42 1.89967 -0.00004 -0.00002 -0.00037 -0.00041 1.89926 A43 1.92908 -0.00001 -0.00016 0.00011 -0.00008 1.92900 A44 1.91991 0.00007 -0.00005 0.00072 0.00067 1.92059 A45 1.99725 0.00003 0.00009 -0.00001 0.00008 1.99733 A46 2.12127 -0.00007 -0.00019 -0.00025 -0.00044 2.12082 A47 2.16466 0.00004 0.00010 0.00026 0.00036 2.16503 A48 1.99735 0.00000 0.00001 -0.00002 -0.00001 1.99733 A49 2.12123 -0.00006 -0.00015 -0.00025 -0.00040 2.12082 A50 2.16461 0.00006 0.00015 0.00027 0.00042 2.16503 D1 -1.03131 0.00002 -0.00029 0.00022 -0.00006 -1.03138 D2 3.10369 0.00001 0.00009 0.00006 0.00016 3.10384 D3 1.06094 0.00000 0.00028 -0.00003 0.00024 1.06118 D4 1.06491 0.00002 -0.00033 0.00016 -0.00017 1.06474 D5 -1.08327 0.00001 0.00004 0.00000 0.00005 -1.08323 D6 -3.12602 -0.00001 0.00023 -0.00009 0.00013 -3.12589 D7 3.09422 0.00001 0.00009 -0.00002 0.00006 3.09428 D8 0.94604 0.00000 0.00046 -0.00018 0.00028 0.94632 D9 -1.09671 -0.00001 0.00065 -0.00027 0.00036 -1.09634 D10 1.08109 0.00003 0.00036 -0.00001 0.00034 1.08143 D11 -1.04223 0.00000 0.00025 -0.00006 0.00019 -1.04205 D12 -3.07916 0.00001 0.00031 0.00006 0.00037 -3.07878 D13 -3.12207 0.00006 0.00084 0.00053 0.00137 -3.12070 D14 1.03779 0.00003 0.00073 0.00048 0.00122 1.03901 D15 -0.99913 0.00004 0.00079 0.00061 0.00140 -0.99773 D16 -0.95512 0.00004 0.00063 -0.00024 0.00039 -0.95473 D17 -3.07844 0.00000 0.00052 -0.00029 0.00023 -3.07821 D18 1.16782 0.00001 0.00058 -0.00016 0.00042 1.16824 D19 -0.99644 -0.00004 -0.00076 0.00020 -0.00057 -0.99701 D20 2.14496 -0.00002 -0.00260 0.00088 -0.00173 2.14324 D21 -3.12353 -0.00008 -0.00088 -0.00056 -0.00145 -3.12498 D22 0.01787 -0.00005 -0.00272 0.00012 -0.00260 0.01527 D23 1.00835 -0.00004 -0.00070 0.00029 -0.00041 1.00794 D24 -2.13343 -0.00001 -0.00253 0.00097 -0.00156 -2.13500 D25 -3.10368 -0.00002 -0.00008 -0.00007 -0.00015 -3.10383 D26 1.03126 -0.00001 0.00035 -0.00022 0.00013 1.03139 D27 -1.06087 -0.00001 -0.00033 0.00002 -0.00030 -1.06117 D28 1.08338 -0.00001 -0.00012 -0.00002 -0.00014 1.08324 D29 -1.06487 -0.00001 0.00031 -0.00017 0.00014 -1.06473 D30 3.12619 -0.00001 -0.00037 0.00007 -0.00029 3.12590 D31 -0.94610 -0.00001 -0.00038 0.00018 -0.00020 -0.94631 D32 -3.09435 0.00000 0.00004 0.00003 0.00008 -3.09427 D33 1.09671 0.00000 -0.00063 0.00027 -0.00035 1.09636 D34 1.04179 0.00003 0.00013 0.00011 0.00025 1.04204 D35 3.07869 0.00002 0.00010 -0.00001 0.00009 3.07878 D36 -1.08165 0.00002 0.00013 0.00008 0.00021 -1.08144 D37 -1.03799 -0.00004 -0.00056 -0.00046 -0.00102 -1.03901 D38 0.99891 -0.00005 -0.00059 -0.00059 -0.00118 0.99773 D39 3.12175 -0.00006 -0.00056 -0.00050 -0.00105 3.12070 D40 3.07831 -0.00001 -0.00040 0.00031 -0.00010 3.07821 D41 -1.16798 -0.00002 -0.00044 0.00018 -0.00026 -1.16824 D42 0.95486 -0.00003 -0.00040 0.00027 -0.00013 0.95473 D43 0.99687 0.00000 0.00039 -0.00025 0.00015 0.99702 D44 -2.14473 -0.00002 0.00240 -0.00091 0.00150 -2.14323 D45 3.12376 0.00007 0.00069 0.00054 0.00122 3.12499 D46 -0.01784 0.00005 0.00269 -0.00012 0.00257 -0.01527 D47 -1.00817 0.00003 0.00055 -0.00031 0.00024 -1.00793 D48 2.13341 0.00001 0.00256 -0.00097 0.00159 2.13500 D49 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D50 2.12101 -0.00003 -0.00039 -0.00008 -0.00046 2.12055 D51 -2.13735 0.00002 0.00041 -0.00024 0.00017 -2.13718 D52 -2.12105 0.00004 0.00040 0.00009 0.00048 -2.12057 D53 -0.00003 0.00001 0.00001 0.00001 0.00002 -0.00001 D54 2.02479 0.00006 0.00081 -0.00016 0.00065 2.02544 D55 2.13732 -0.00002 -0.00040 0.00025 -0.00016 2.13716 D56 -2.02485 -0.00005 -0.00079 0.00017 -0.00062 -2.02547 D57 -0.00003 0.00000 0.00001 0.00000 0.00001 -0.00002 D58 1.86486 0.00001 0.00196 -0.00097 0.00098 1.86584 D59 -2.30515 -0.00005 0.00201 -0.00121 0.00079 -2.30436 D60 -0.22404 0.00000 0.00221 -0.00108 0.00111 -0.22293 D61 -1.86495 0.00003 -0.00185 0.00097 -0.00088 -1.86582 D62 0.22409 0.00000 -0.00222 0.00108 -0.00113 0.22296 D63 2.30524 0.00005 -0.00206 0.00120 -0.00085 2.30439 D64 0.00011 0.00001 -0.00010 -0.00002 -0.00012 0.00000 D65 2.10955 0.00004 0.00007 0.00003 0.00009 2.10965 D66 -2.10466 0.00005 0.00000 0.00017 0.00017 -2.10449 D67 -2.10944 -0.00002 -0.00017 -0.00004 -0.00021 -2.10965 D68 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 D69 2.06897 0.00001 -0.00007 0.00015 0.00007 2.06904 D70 2.10481 -0.00004 -0.00014 -0.00019 -0.00033 2.10449 D71 -2.06893 -0.00001 0.00003 -0.00015 -0.00012 -2.06905 D72 0.00004 0.00000 -0.00004 0.00000 -0.00004 0.00000 D73 -0.37412 -0.00001 0.00368 -0.00180 0.00187 -0.37226 D74 -2.43429 0.00005 0.00348 -0.00103 0.00243 -2.43186 D75 1.73858 0.00000 0.00364 -0.00175 0.00190 1.74048 D76 0.37410 0.00001 -0.00367 0.00181 -0.00186 0.37225 D77 2.43427 -0.00005 -0.00347 0.00103 -0.00242 2.43185 D78 -1.73859 0.00001 -0.00364 0.00175 -0.00190 -1.74049 D79 -0.00005 -0.00001 0.00004 0.00001 0.00005 0.00000 D80 3.14155 0.00001 -0.00203 0.00068 -0.00134 3.14021 D81 -3.14145 -0.00004 0.00193 -0.00069 0.00123 -3.14021 D82 0.00015 -0.00001 -0.00014 -0.00002 -0.00015 0.00000 Item Value Threshold Converged? Maximum Force 0.000301 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.003426 0.001800 NO RMS Displacement 0.000709 0.001200 YES Predicted change in Energy=-1.135232D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.755279 1.294504 0.098293 2 6 0 -0.754970 -1.294606 0.098798 3 6 0 0.408200 0.776617 -0.784047 4 1 0 0.307459 1.187157 -1.796411 5 6 0 0.408373 -0.776805 -0.783745 6 1 0 0.307710 -1.187764 -1.795947 7 1 0 -0.735232 -2.387812 0.132909 8 1 0 -0.735796 2.387727 0.131973 9 6 0 -2.064435 -0.778394 -0.567291 10 1 0 -2.134419 -1.169098 -1.590426 11 1 0 -2.926341 -1.170057 -0.018876 12 6 0 -2.064620 0.777723 -0.567597 13 1 0 -2.134693 1.168009 -1.590886 14 1 0 -2.926620 1.169399 -0.019339 15 8 0 1.699319 -1.143705 -0.304398 16 8 0 1.699056 1.143990 -0.304822 17 6 0 2.323369 0.000315 0.242746 18 1 0 3.380628 0.000381 -0.049270 19 1 0 2.235138 0.000510 1.339021 20 6 0 -0.642835 0.669583 1.469593 21 6 0 -0.642673 -0.669121 1.469854 22 1 0 -0.568129 1.278158 2.366751 23 1 0 -0.567822 -1.277327 2.367250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.589110 0.000000 3 C 1.549327 2.534234 0.000000 4 H 2.175049 3.298442 1.097075 0.000000 5 C 2.534245 1.549311 1.553422 2.211974 0.000000 6 H 3.298445 2.175031 2.211974 2.374921 1.097075 7 H 3.682533 1.093916 3.487385 4.194029 2.177941 8 H 1.093916 3.682533 2.177957 2.499683 3.487395 9 C 2.540432 1.557193 2.928987 3.316626 2.482263 10 H 3.289853 2.184516 3.301661 3.399579 2.696372 11 H 3.286533 2.178121 3.936266 4.378762 3.443833 12 C 1.557191 2.540436 2.482275 2.702661 2.928988 13 H 2.184516 3.289854 2.696382 2.450859 3.301660 14 H 2.178121 3.286540 3.443847 3.690199 3.936268 15 O 3.483112 2.491760 2.363195 3.097790 1.425107 16 O 2.491770 3.483088 1.425107 2.040404 2.363194 17 C 3.342733 3.342710 2.307558 3.103330 2.307555 18 H 4.336156 4.336137 3.158760 3.728982 3.158761 19 H 3.486606 3.486578 2.906452 3.867172 2.906445 20 C 1.511170 2.397851 2.488980 3.440600 2.876561 21 C 2.397849 1.511171 2.876554 3.875179 2.488976 22 H 2.276224 3.434768 3.336508 4.255215 3.886136 23 H 3.434766 2.276224 3.886126 4.916897 3.336502 6 7 8 9 10 6 H 0.000000 7 H 2.499665 0.000000 8 H 4.194033 4.775539 0.000000 9 C 2.702637 2.201656 3.504080 0.000000 10 H 2.450833 2.532365 4.192114 1.097430 0.000000 11 H 3.690173 2.511359 4.180799 1.094094 1.759804 12 C 3.316614 3.504082 2.201655 1.556117 2.200265 13 H 3.399565 4.192114 2.532365 2.200265 2.337107 14 H 4.378749 4.180803 2.511361 2.199434 2.926511 15 O 2.040401 2.768767 4.311753 3.790568 4.043768 16 O 3.097801 4.311727 2.768786 4.234184 4.658185 17 C 3.103334 3.882042 3.882074 4.529390 4.959831 18 H 3.728993 4.762032 4.762060 5.524812 5.844535 19 H 3.867169 3.997735 3.997776 4.767289 5.389126 20 C 3.875180 3.338101 2.179424 2.875148 3.869016 21 C 3.440592 2.179424 3.338101 2.486626 3.441017 22 H 4.916901 4.296197 2.500697 3.882903 4.909336 23 H 4.255207 2.500697 4.296196 3.331714 4.257833 11 12 13 14 15 11 H 0.000000 12 C 2.199433 0.000000 13 H 2.926513 1.097430 0.000000 14 H 2.339457 1.094094 1.759804 0.000000 15 O 4.634538 4.234193 4.658188 5.179867 0.000000 16 O 5.179853 3.790575 4.043781 4.634547 2.287695 17 C 5.384949 4.529400 4.959842 5.384964 1.413360 18 H 6.414725 5.524821 5.844544 6.414739 2.049591 19 H 5.463971 4.767302 5.389140 5.463990 2.072958 20 C 3.288497 2.486626 3.441017 2.771716 3.452642 21 C 2.771713 2.875151 3.869017 3.288505 2.976260 22 H 4.152846 3.331714 4.257833 3.356744 4.259316 23 H 3.356742 3.882906 4.909337 4.152855 3.506491 16 17 18 19 20 16 O 0.000000 17 C 1.413362 0.000000 18 H 2.049593 1.096845 0.000000 19 H 2.072957 1.099819 1.799861 0.000000 20 C 2.976250 3.278939 4.352359 2.957606 0.000000 21 C 3.452614 3.278924 4.352347 2.957587 1.338703 22 H 3.506485 3.808548 4.802349 3.247602 1.086663 23 H 4.259282 3.808526 4.802329 3.247570 2.145198 21 22 23 21 C 0.000000 22 H 2.145198 0.000000 23 H 1.086663 2.555485 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 0.731575 -1.294557 0.107776 2 6 0 0.731547 1.294553 0.107814 3 6 0 -0.440315 -0.776703 -0.763380 4 1 0 -0.349399 -1.187438 -1.776596 5 6 0 -0.440319 0.776719 -0.763359 6 1 0 -0.349393 1.187484 -1.776560 7 1 0 0.712256 2.387767 0.141915 8 1 0 0.712301 -2.387772 0.141842 9 6 0 2.034464 0.778078 -0.570797 10 1 0 2.094605 1.168590 -1.594631 11 1 0 2.901667 1.169748 -0.030802 12 6 0 2.034479 -0.778038 -0.570821 13 1 0 2.094625 -1.168517 -1.594668 14 1 0 2.901693 -1.169709 -0.030842 15 8 0 -1.726537 1.143846 -0.271634 16 8 0 -1.726523 -1.143850 -0.271645 17 6 0 -2.345396 -0.000008 0.281720 18 1 0 -3.405426 -0.000012 -0.000073 19 1 0 -2.246582 -0.000015 1.377091 20 6 0 0.632446 -0.669375 1.479985 21 6 0 0.632430 0.669328 1.480004 22 1 0 0.566344 -1.277780 2.377933 23 1 0 0.566314 1.277705 2.377970 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0408590 1.1621513 1.0590985 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 674.8956936483 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= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\IRC calcs\endo\E2_endo_IRCTSE_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000118 0.000123 0.000061 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.585709514 A.U. after 8 cycles NFock= 8 Conv=0.29D-08 -V/T= 2.0092 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 0.000050940 -0.000019620 0.000018325 2 6 0.000046149 0.000017776 0.000022126 3 6 0.000006883 0.000046042 0.000004402 4 1 -0.000008984 0.000009715 0.000017216 5 6 0.000010512 -0.000043966 0.000001229 6 1 -0.000008580 -0.000009333 0.000016517 7 1 -0.000031555 -0.000000922 0.000010094 8 1 -0.000031114 0.000000674 0.000009872 9 6 0.000005672 0.000023858 -0.000003698 10 1 -0.000006140 0.000001428 -0.000008000 11 1 -0.000007333 -0.000009421 0.000010210 12 6 0.000006278 -0.000024150 -0.000004068 13 1 -0.000006085 -0.000001497 -0.000007891 14 1 -0.000007356 0.000009337 0.000010269 15 8 -0.000052937 -0.000037211 -0.000047995 16 8 -0.000053203 0.000037299 -0.000048357 17 6 0.000106129 0.000000314 0.000110120 18 1 -0.000015770 0.000000021 -0.000009031 19 1 -0.000027652 -0.000000098 -0.000016509 20 6 0.000022844 0.000028095 -0.000036175 21 6 0.000022466 -0.000028285 -0.000035944 22 1 -0.000010584 0.000010082 -0.000006323 23 1 -0.000010578 -0.000010136 -0.000006389 ------------------------------------------------------------------- Cartesian Forces: Max 0.000110120 RMS 0.000029251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000066684 RMS 0.000012990 Search for a local minimum. Step number 19 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 DE= -1.46D-06 DEPred=-1.14D-06 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 9.31D-03 DXNew= 1.2086D+00 2.7916D-02 Trust test= 1.29D+00 RLast= 9.31D-03 DXMaxT set to 7.19D-01 ITU= 1 1 1 1 1 1 1 1 -1 0 -1 0 -1 1 0 0 1 1 0 Eigenvalues --- 0.00409 0.00605 0.01295 0.01375 0.02110 Eigenvalues --- 0.02236 0.02435 0.02646 0.03443 0.04042 Eigenvalues --- 0.04118 0.04731 0.04871 0.05067 0.05182 Eigenvalues --- 0.05279 0.05421 0.05637 0.06731 0.07050 Eigenvalues --- 0.07194 0.07843 0.07864 0.07962 0.08371 Eigenvalues --- 0.08661 0.08760 0.09315 0.10268 0.10405 Eigenvalues --- 0.11712 0.12181 0.12206 0.15666 0.15996 Eigenvalues --- 0.17241 0.18488 0.18739 0.20294 0.22339 Eigenvalues --- 0.25500 0.28102 0.28496 0.29997 0.31985 Eigenvalues --- 0.32465 0.32902 0.33060 0.33368 0.34030 Eigenvalues --- 0.34284 0.34933 0.34940 0.35277 0.35278 Eigenvalues --- 0.36400 0.36723 0.36864 0.39293 0.40501 Eigenvalues --- 0.41306 0.41791 0.51915 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-6.93738912D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.15026 -0.11291 -0.01521 -0.00470 -0.01743 Iteration 1 RMS(Cart)= 0.00069084 RMS(Int)= 0.00000215 Iteration 2 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000208 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92780 -0.00003 -0.00002 -0.00002 -0.00003 2.92777 R2 2.06720 0.00000 0.00000 0.00000 0.00000 2.06720 R3 2.94267 0.00001 -0.00007 0.00008 0.00001 2.94268 R4 2.85570 -0.00004 0.00005 -0.00010 -0.00005 2.85565 R5 2.92777 -0.00002 0.00002 -0.00005 -0.00004 2.92774 R6 2.06720 0.00000 0.00000 0.00000 0.00000 2.06720 R7 2.94267 0.00001 -0.00007 0.00008 0.00001 2.94268 R8 2.85570 -0.00004 0.00005 -0.00010 -0.00005 2.85565 R9 2.07317 -0.00001 -0.00003 -0.00003 -0.00006 2.07311 R10 2.93554 0.00004 0.00027 0.00003 0.00030 2.93584 R11 2.69306 -0.00002 -0.00006 0.00006 0.00000 2.69306 R12 2.07317 -0.00001 -0.00003 -0.00003 -0.00006 2.07311 R13 2.69306 -0.00002 -0.00006 0.00006 0.00000 2.69306 R14 2.07384 0.00001 0.00000 0.00003 0.00003 2.07387 R15 2.06754 0.00001 0.00000 0.00005 0.00006 2.06759 R16 2.94063 -0.00001 0.00000 -0.00012 -0.00012 2.94052 R17 2.07384 0.00001 0.00000 0.00003 0.00003 2.07387 R18 2.06754 0.00001 0.00000 0.00005 0.00006 2.06759 R19 2.67086 0.00007 0.00004 0.00021 0.00025 2.67112 R20 2.67087 0.00007 0.00004 0.00021 0.00025 2.67112 R21 2.07274 -0.00001 -0.00006 -0.00005 -0.00011 2.07262 R22 2.07836 -0.00001 -0.00004 -0.00005 -0.00009 2.07827 R23 2.52978 0.00002 -0.00001 0.00003 0.00002 2.52981 R24 2.05350 0.00000 0.00000 0.00000 0.00000 2.05349 R25 2.05350 0.00000 0.00000 0.00000 0.00000 2.05349 A1 1.91581 0.00001 0.00013 0.00015 0.00027 1.91609 A2 1.85143 0.00001 -0.00007 0.00011 0.00004 1.85148 A3 1.89936 -0.00001 0.00003 0.00000 0.00004 1.89939 A4 1.93885 -0.00001 -0.00005 -0.00021 -0.00026 1.93859 A5 1.96493 0.00000 -0.00008 0.00001 -0.00007 1.96486 A6 1.88954 0.00000 0.00003 -0.00005 -0.00001 1.88952 A7 1.91581 0.00001 0.00013 0.00014 0.00027 1.91608 A8 1.85143 0.00001 -0.00007 0.00012 0.00004 1.85148 A9 1.89936 -0.00001 0.00003 0.00001 0.00004 1.89940 A10 1.93885 -0.00001 -0.00005 -0.00022 -0.00026 1.93859 A11 1.96493 0.00000 -0.00007 0.00001 -0.00007 1.96486 A12 1.88953 0.00000 0.00003 -0.00005 -0.00001 1.88952 A13 1.90867 0.00000 -0.00011 0.00004 -0.00007 1.90859 A14 1.91159 0.00000 -0.00003 -0.00003 -0.00006 1.91153 A15 1.98508 -0.00001 0.00021 -0.00011 0.00011 1.98519 A16 1.95455 0.00000 -0.00001 0.00017 0.00017 1.95472 A17 1.87236 0.00000 -0.00001 -0.00004 -0.00004 1.87232 A18 1.83135 0.00001 -0.00005 -0.00003 -0.00009 1.83127 A19 1.91160 0.00000 -0.00003 -0.00003 -0.00006 1.91153 A20 1.90866 0.00000 -0.00011 0.00004 -0.00007 1.90859 A21 1.98509 -0.00001 0.00022 -0.00011 0.00011 1.98520 A22 1.95455 0.00000 -0.00001 0.00018 0.00017 1.95472 A23 1.83136 0.00001 -0.00005 -0.00004 -0.00009 1.83127 A24 1.87236 0.00000 -0.00001 -0.00003 -0.00004 1.87232 A25 1.91176 0.00001 0.00000 0.00006 0.00006 1.91182 A26 1.90644 -0.00001 -0.00003 -0.00004 -0.00007 1.90637 A27 1.90889 0.00000 0.00002 -0.00001 0.00001 1.90889 A28 1.86464 0.00000 0.00000 -0.00002 -0.00002 1.86462 A29 1.93459 0.00000 0.00000 -0.00002 -0.00002 1.93457 A30 1.93691 0.00000 0.00001 0.00003 0.00004 1.93695 A31 1.90888 0.00000 0.00002 -0.00002 0.00001 1.90889 A32 1.91176 0.00001 0.00000 0.00006 0.00005 1.91182 A33 1.90644 -0.00001 -0.00003 -0.00003 -0.00007 1.90637 A34 1.93460 0.00000 0.00000 -0.00002 -0.00002 1.93457 A35 1.93691 0.00000 0.00001 0.00004 0.00004 1.93695 A36 1.86464 0.00000 0.00000 -0.00002 -0.00002 1.86462 A37 1.89842 0.00000 -0.00013 -0.00010 -0.00024 1.89818 A38 1.89842 0.00000 -0.00013 -0.00010 -0.00024 1.89818 A39 1.88595 -0.00002 -0.00006 -0.00029 -0.00036 1.88559 A40 1.89926 0.00000 -0.00008 0.00003 -0.00005 1.89921 A41 1.92901 0.00000 0.00008 -0.00001 0.00007 1.92907 A42 1.89926 0.00000 -0.00008 0.00003 -0.00005 1.89921 A43 1.92900 0.00000 0.00008 -0.00001 0.00007 1.92907 A44 1.92059 0.00002 0.00006 0.00025 0.00031 1.92090 A45 1.99733 0.00000 0.00001 -0.00002 -0.00001 1.99732 A46 2.12082 -0.00001 -0.00005 -0.00006 -0.00012 2.12071 A47 2.16503 0.00001 0.00004 0.00008 0.00013 2.16515 A48 1.99733 0.00000 0.00001 -0.00002 -0.00001 1.99733 A49 2.12082 -0.00001 -0.00005 -0.00006 -0.00012 2.12071 A50 2.16503 0.00001 0.00004 0.00008 0.00012 2.16515 D1 -1.03138 0.00001 -0.00011 0.00036 0.00026 -1.03112 D2 3.10384 0.00001 0.00000 0.00014 0.00014 3.10398 D3 1.06118 0.00000 -0.00005 0.00027 0.00022 1.06141 D4 1.06474 0.00000 -0.00013 0.00025 0.00012 1.06486 D5 -1.08323 0.00000 -0.00003 0.00003 0.00000 -1.08322 D6 -3.12589 0.00000 -0.00008 0.00016 0.00009 -3.12580 D7 3.09428 0.00000 -0.00011 0.00026 0.00015 3.09443 D8 0.94632 0.00000 -0.00001 0.00004 0.00003 0.94634 D9 -1.09634 0.00000 -0.00006 0.00017 0.00011 -1.09623 D10 1.08143 0.00000 0.00007 -0.00003 0.00004 1.08147 D11 -1.04205 0.00000 0.00006 -0.00003 0.00003 -1.04202 D12 -3.07878 0.00000 0.00008 -0.00002 0.00006 -3.07872 D13 -3.12070 0.00001 0.00016 0.00010 0.00025 -3.12045 D14 1.03901 0.00001 0.00014 0.00010 0.00024 1.03925 D15 -0.99773 0.00001 0.00016 0.00011 0.00027 -0.99746 D16 -0.95473 0.00000 0.00006 -0.00007 -0.00002 -0.95475 D17 -3.07821 0.00000 0.00004 -0.00007 -0.00003 -3.07824 D18 1.16824 0.00000 0.00006 -0.00006 0.00000 1.16824 D19 -0.99701 -0.00001 -0.00002 -0.00004 -0.00006 -0.99707 D20 2.14324 0.00000 -0.00041 0.00061 0.00020 2.14344 D21 -3.12498 -0.00002 -0.00015 -0.00023 -0.00038 -3.12536 D22 0.01527 0.00000 -0.00054 0.00042 -0.00012 0.01515 D23 1.00794 0.00000 -0.00007 0.00007 0.00001 1.00794 D24 -2.13500 0.00001 -0.00045 0.00072 0.00027 -2.13473 D25 -3.10383 -0.00001 0.00000 -0.00014 -0.00014 -3.10397 D26 1.03139 -0.00001 0.00011 -0.00037 -0.00026 1.03112 D27 -1.06117 0.00000 0.00005 -0.00028 -0.00023 -1.06140 D28 1.08324 0.00000 0.00003 -0.00003 0.00000 1.08324 D29 -1.06473 0.00000 0.00013 -0.00025 -0.00012 -1.06485 D30 3.12590 0.00000 0.00008 -0.00016 -0.00009 3.12582 D31 -0.94631 0.00000 0.00001 -0.00004 -0.00003 -0.94634 D32 -3.09427 0.00000 0.00012 -0.00027 -0.00015 -3.09442 D33 1.09636 0.00000 0.00006 -0.00017 -0.00011 1.09624 D34 1.04204 0.00000 -0.00005 0.00002 -0.00003 1.04201 D35 3.07878 0.00000 -0.00006 0.00000 -0.00006 3.07872 D36 -1.08144 0.00000 -0.00006 0.00001 -0.00005 -1.08148 D37 -1.03901 -0.00001 -0.00014 -0.00010 -0.00024 -1.03925 D38 0.99773 -0.00001 -0.00016 -0.00011 -0.00027 0.99746 D39 3.12070 -0.00001 -0.00015 -0.00011 -0.00025 3.12045 D40 3.07821 0.00000 -0.00004 0.00007 0.00003 3.07824 D41 -1.16824 0.00000 -0.00005 0.00005 0.00000 -1.16824 D42 0.95473 0.00000 -0.00005 0.00006 0.00001 0.95475 D43 0.99702 0.00001 0.00001 0.00005 0.00006 0.99708 D44 -2.14323 0.00000 0.00040 -0.00060 -0.00020 -2.14344 D45 3.12499 0.00002 0.00014 0.00024 0.00038 3.12537 D46 -0.01527 0.00000 0.00054 -0.00042 0.00012 -0.01515 D47 -1.00793 0.00000 0.00006 -0.00007 -0.00001 -1.00794 D48 2.13500 -0.00001 0.00046 -0.00072 -0.00027 2.13473 D49 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D50 2.12055 0.00000 -0.00017 0.00014 -0.00002 2.12052 D51 -2.13718 0.00001 -0.00021 0.00017 -0.00004 -2.13723 D52 -2.12057 0.00000 0.00017 -0.00014 0.00003 -2.12054 D53 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D54 2.02544 0.00001 -0.00004 0.00003 -0.00002 2.02542 D55 2.13716 -0.00001 0.00021 -0.00016 0.00005 2.13720 D56 -2.02547 -0.00001 0.00004 -0.00002 0.00002 -2.02545 D57 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 D58 1.86584 -0.00001 -0.00058 -0.00091 -0.00149 1.86436 D59 -2.30436 -0.00002 -0.00059 -0.00095 -0.00154 -2.30590 D60 -0.22293 -0.00001 -0.00063 -0.00078 -0.00142 -0.22435 D61 -1.86582 0.00001 0.00059 0.00090 0.00148 -1.86434 D62 0.22296 0.00001 0.00063 0.00078 0.00141 0.22437 D63 2.30439 0.00002 0.00059 0.00095 0.00154 2.30592 D64 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D65 2.10965 0.00001 0.00001 0.00005 0.00006 2.10971 D66 -2.10449 0.00001 0.00002 0.00003 0.00005 -2.10444 D67 -2.10965 -0.00001 -0.00001 -0.00005 -0.00006 -2.10971 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.06904 0.00000 0.00001 -0.00002 -0.00001 2.06903 D70 2.10449 -0.00001 -0.00002 -0.00003 -0.00005 2.10444 D71 -2.06905 0.00000 -0.00001 0.00002 0.00001 -2.06904 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 -0.37226 0.00000 -0.00107 -0.00127 -0.00234 -0.37460 D74 -2.43186 0.00000 -0.00090 -0.00116 -0.00206 -2.43392 D75 1.74048 -0.00002 -0.00097 -0.00148 -0.00245 1.73803 D76 0.37225 0.00000 0.00107 0.00127 0.00235 0.37459 D77 2.43185 0.00000 0.00090 0.00116 0.00206 2.43391 D78 -1.74049 0.00002 0.00097 0.00148 0.00246 -1.73804 D79 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D80 3.14021 0.00001 -0.00041 0.00067 0.00027 3.14048 D81 -3.14021 -0.00001 0.00040 -0.00067 -0.00027 -3.14048 D82 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.005420 0.001800 NO RMS Displacement 0.000691 0.001200 YES Predicted change in Energy=-1.652179D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.754976 1.294487 0.098118 2 6 0 -0.754668 -1.294589 0.098623 3 6 0 0.408272 0.776696 -0.784549 4 1 0 0.307237 1.187393 -1.796786 5 6 0 0.408444 -0.776885 -0.784246 6 1 0 0.307490 -1.188002 -1.796320 7 1 0 -0.735298 -2.387799 0.132828 8 1 0 -0.735862 2.387715 0.131895 9 6 0 -2.064331 -0.778362 -0.567081 10 1 0 -2.134681 -1.169051 -1.590213 11 1 0 -2.926056 -1.170081 -0.018362 12 6 0 -2.064516 0.777692 -0.567386 13 1 0 -2.134954 1.167962 -1.590671 14 1 0 -2.926336 1.169423 -0.018823 15 8 0 1.699572 -1.143663 -0.305294 16 8 0 1.699313 1.143948 -0.305725 17 6 0 2.322745 0.000316 0.243281 18 1 0 3.380453 0.000381 -0.046879 19 1 0 2.232270 0.000514 1.339325 20 6 0 -0.642154 0.669589 1.469370 21 6 0 -0.641992 -0.669127 1.469630 22 1 0 -0.567444 1.278276 2.366451 23 1 0 -0.567139 -1.277446 2.366949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.589077 0.000000 3 C 1.549308 2.534293 0.000000 4 H 2.174955 3.298553 1.097044 0.000000 5 C 2.534304 1.549291 1.553581 2.212210 0.000000 6 H 3.298558 2.174937 2.212210 2.375396 1.097043 7 H 3.682502 1.093916 3.487600 4.194316 2.178121 8 H 1.093916 3.682502 2.178140 2.499728 3.487613 9 C 2.540395 1.557199 2.929038 3.316731 2.482293 10 H 3.289843 2.184573 3.301762 3.399774 2.696454 11 H 3.286526 2.178098 3.936334 4.378889 3.443845 12 C 1.557198 2.540397 2.482305 2.702683 2.929039 13 H 2.184572 3.289842 2.696464 2.450951 3.301761 14 H 2.178099 3.286531 3.443861 3.690185 3.936336 15 O 3.483120 2.491831 2.363243 3.097897 1.425108 16 O 2.491844 3.483099 1.425108 2.040350 2.363244 17 C 3.341904 3.341882 2.307468 3.103756 2.307467 18 H 4.335610 4.335590 3.159222 3.730393 3.159223 19 H 3.484050 3.484026 2.905215 3.866475 2.905210 20 C 1.511145 2.397833 2.488979 3.440529 2.876600 21 C 2.397831 1.511145 2.876592 3.875201 2.488973 22 H 2.276129 3.434782 3.336526 4.255100 3.886249 23 H 3.434780 2.276129 3.886240 4.916976 3.336518 6 7 8 9 10 6 H 0.000000 7 H 2.499706 0.000000 8 H 4.194323 4.775513 0.000000 9 C 2.702660 2.201473 3.503918 0.000000 10 H 2.450927 2.532289 4.192008 1.097444 0.000000 11 H 3.690160 2.510998 4.180603 1.094124 1.759827 12 C 3.316723 3.503919 2.201474 1.556055 2.200206 13 H 3.399764 4.192006 2.532289 2.200205 2.337012 14 H 4.378879 4.180606 2.511001 2.199433 2.926506 15 O 2.040347 2.769191 4.311972 3.790639 4.043904 16 O 3.097908 4.311947 2.769213 4.234218 4.658259 17 C 3.103760 3.881613 3.881643 4.528738 4.959614 18 H 3.730402 4.761838 4.761866 5.524738 5.845182 19 H 3.866474 3.995765 3.995801 4.764642 5.387053 20 C 3.875203 3.338059 2.179353 2.875115 3.869015 21 C 3.440520 2.179353 3.338058 2.486599 3.441029 22 H 4.916981 4.296201 2.500492 3.882788 4.909259 23 H 4.255089 2.500491 4.296200 3.331546 4.257706 11 12 13 14 15 11 H 0.000000 12 C 2.199432 0.000000 13 H 2.926507 1.097444 0.000000 14 H 2.339504 1.094124 1.759827 0.000000 15 O 4.634594 4.234224 4.658261 5.179909 0.000000 16 O 5.179898 3.790648 4.043917 4.634607 2.287610 17 C 5.384069 4.528747 4.959623 5.384084 1.413494 18 H 6.414269 5.524747 5.845191 6.414283 2.049628 19 H 5.460946 4.764654 5.387064 5.460964 2.073084 20 C 3.288456 2.486599 3.441029 2.771649 3.452679 21 C 2.771646 2.875116 3.869014 3.288462 2.976317 22 H 4.152690 3.331547 4.257707 3.356449 4.259504 23 H 3.356445 3.882789 4.909258 4.152696 3.506674 16 17 18 19 20 16 O 0.000000 17 C 1.413495 0.000000 18 H 2.049629 1.096786 0.000000 19 H 2.073083 1.099772 1.799968 0.000000 20 C 2.976313 3.277475 4.350657 2.954130 0.000000 21 C 3.452656 3.277461 4.350644 2.954113 1.338716 22 H 3.506673 3.807128 4.800320 3.244390 1.086663 23 H 4.259476 3.807108 4.800301 3.244362 2.145278 21 22 23 21 C 0.000000 22 H 2.145279 0.000000 23 H 1.086663 2.555722 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 0.731425 -1.294541 0.107768 2 6 0 0.731400 1.294536 0.107801 3 6 0 -0.440287 -0.776783 -0.763652 4 1 0 -0.349136 -1.187675 -1.776748 5 6 0 -0.440290 0.776798 -0.763631 6 1 0 -0.349129 1.187720 -1.776714 7 1 0 0.712480 2.387754 0.141993 8 1 0 0.712522 -2.387760 0.141929 9 6 0 2.034478 0.778045 -0.570500 10 1 0 2.094927 1.168539 -1.594338 11 1 0 2.901535 1.169770 -0.030250 12 6 0 2.034493 -0.778009 -0.570521 13 1 0 2.094945 -1.168473 -1.594371 14 1 0 2.901559 -1.169734 -0.030286 15 8 0 -1.726665 1.143804 -0.272226 16 8 0 -1.726655 -1.143807 -0.272241 17 6 0 -2.344602 -0.000007 0.282586 18 1 0 -3.405079 -0.000009 0.002716 19 1 0 -2.243483 -0.000015 1.377700 20 6 0 0.631996 -0.669380 1.479936 21 6 0 0.631981 0.669336 1.479953 22 1 0 0.565940 -1.277895 2.377812 23 1 0 0.565914 1.277826 2.377845 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0407503 1.1622860 1.0592424 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 674.9066030952 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= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\IRC calcs\endo\E2_endo_IRCTSE_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000024 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.585709656 A.U. after 7 cycles NFock= 7 Conv=0.30D-08 -V/T= 2.0092 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 0.000023391 -0.000008330 0.000014083 2 6 0.000018486 0.000006093 0.000017684 3 6 -0.000000338 0.000013246 0.000018399 4 1 0.000002162 0.000000262 -0.000001097 5 6 0.000003643 -0.000010544 0.000015097 6 1 0.000002635 0.000000169 -0.000001706 7 1 0.000000978 -0.000001183 0.000001786 8 1 0.000001487 0.000000883 0.000001332 9 6 -0.000014517 0.000008089 -0.000001311 10 1 -0.000000460 -0.000001103 0.000002179 11 1 0.000004270 -0.000000926 -0.000000184 12 6 -0.000013662 -0.000008278 -0.000001974 13 1 -0.000000533 0.000001195 0.000002164 14 1 0.000004309 0.000000827 -0.000000109 15 8 -0.000008220 0.000004940 0.000001029 16 8 -0.000009069 -0.000005028 0.000000653 17 6 0.000007546 0.000000021 -0.000005083 18 1 -0.000003586 0.000000044 -0.000008954 19 1 -0.000006791 -0.000000037 -0.000011530 20 6 -0.000001752 0.000012038 -0.000023436 21 6 -0.000002293 -0.000012306 -0.000022815 22 1 -0.000003880 -0.000000202 0.000001903 23 1 -0.000003807 0.000000128 0.000001890 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023436 RMS 0.000008473 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022748 RMS 0.000004344 Search for a local minimum. Step number 20 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 DE= -1.42D-07 DEPred=-1.65D-07 R= 8.61D-01 Trust test= 8.61D-01 RLast= 6.88D-03 DXMaxT set to 7.19D-01 ITU= 0 1 1 1 1 1 1 1 1 -1 0 -1 0 -1 1 0 0 1 1 0 Eigenvalues --- 0.00442 0.00605 0.01262 0.01295 0.02110 Eigenvalues --- 0.02223 0.02541 0.02646 0.03443 0.04020 Eigenvalues --- 0.04043 0.04732 0.04871 0.05067 0.05182 Eigenvalues --- 0.05271 0.05421 0.05794 0.06618 0.07050 Eigenvalues --- 0.07295 0.07843 0.07864 0.07996 0.08354 Eigenvalues --- 0.08659 0.08759 0.09171 0.10241 0.10411 Eigenvalues --- 0.11709 0.12180 0.12196 0.15620 0.15997 Eigenvalues --- 0.17241 0.18521 0.18778 0.20423 0.22304 Eigenvalues --- 0.25417 0.28309 0.28496 0.29551 0.32335 Eigenvalues --- 0.32465 0.32857 0.33060 0.33329 0.34063 Eigenvalues --- 0.34123 0.34936 0.34941 0.35276 0.35278 Eigenvalues --- 0.36396 0.36751 0.36865 0.39001 0.40501 Eigenvalues --- 0.41273 0.41315 0.51621 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.91977 0.10181 -0.03514 0.00477 0.00879 Iteration 1 RMS(Cart)= 0.00016355 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92777 -0.00001 -0.00006 -0.00004 -0.00010 2.92767 R2 2.06720 0.00000 0.00000 0.00000 0.00000 2.06721 R3 2.94268 0.00001 0.00000 0.00005 0.00005 2.94273 R4 2.85565 -0.00002 -0.00001 -0.00005 -0.00005 2.85559 R5 2.92774 -0.00001 0.00000 -0.00006 -0.00006 2.92768 R6 2.06720 0.00000 0.00000 0.00000 0.00000 2.06721 R7 2.94268 0.00001 0.00000 0.00005 0.00005 2.94273 R8 2.85565 -0.00002 -0.00001 -0.00005 -0.00006 2.85560 R9 2.07311 0.00000 0.00000 0.00000 0.00000 2.07312 R10 2.93584 0.00001 -0.00005 0.00003 -0.00002 2.93582 R11 2.69306 -0.00001 -0.00001 -0.00003 -0.00004 2.69303 R12 2.07311 0.00000 0.00001 0.00000 0.00001 2.07312 R13 2.69306 -0.00001 0.00000 -0.00003 -0.00003 2.69303 R14 2.07387 0.00000 0.00000 0.00000 0.00000 2.07387 R15 2.06759 0.00000 0.00000 -0.00001 -0.00001 2.06758 R16 2.94052 0.00000 0.00001 -0.00001 0.00000 2.94052 R17 2.07387 0.00000 0.00000 0.00000 0.00000 2.07387 R18 2.06759 0.00000 0.00000 -0.00001 -0.00001 2.06758 R19 2.67112 -0.00001 -0.00001 -0.00001 -0.00001 2.67110 R20 2.67112 -0.00001 -0.00001 -0.00001 -0.00002 2.67110 R21 2.07262 0.00000 0.00001 -0.00001 0.00000 2.07263 R22 2.07827 -0.00001 0.00000 -0.00003 -0.00002 2.07824 R23 2.52981 0.00001 0.00000 -0.00001 0.00000 2.52980 R24 2.05349 0.00000 0.00000 0.00000 0.00000 2.05350 R25 2.05349 0.00000 0.00000 0.00000 0.00000 2.05350 A1 1.91609 0.00000 0.00000 0.00003 0.00003 1.91612 A2 1.85148 0.00000 0.00002 -0.00002 0.00000 1.85148 A3 1.89939 0.00000 -0.00001 0.00006 0.00004 1.89944 A4 1.93859 0.00000 0.00000 0.00000 0.00001 1.93860 A5 1.96486 0.00000 0.00000 -0.00002 -0.00002 1.96484 A6 1.88952 -0.00001 -0.00001 -0.00005 -0.00006 1.88946 A7 1.91608 0.00000 0.00001 0.00003 0.00004 1.91612 A8 1.85148 0.00000 0.00002 -0.00002 0.00000 1.85148 A9 1.89940 0.00000 -0.00002 0.00006 0.00004 1.89944 A10 1.93859 0.00000 0.00001 0.00000 0.00001 1.93860 A11 1.96486 0.00000 0.00000 -0.00002 -0.00002 1.96484 A12 1.88952 0.00000 -0.00001 -0.00005 -0.00006 1.88946 A13 1.90859 0.00000 0.00002 -0.00002 -0.00001 1.90859 A14 1.91153 0.00000 0.00001 0.00000 0.00002 1.91155 A15 1.98519 0.00001 -0.00007 0.00009 0.00002 1.98521 A16 1.95472 0.00000 -0.00001 -0.00002 -0.00003 1.95468 A17 1.87232 0.00000 0.00002 -0.00004 -0.00002 1.87230 A18 1.83127 0.00000 0.00003 0.00000 0.00002 1.83129 A19 1.91153 0.00000 0.00001 0.00000 0.00001 1.91155 A20 1.90859 0.00000 0.00002 -0.00002 0.00000 1.90859 A21 1.98520 0.00001 -0.00007 0.00009 0.00002 1.98521 A22 1.95472 0.00000 -0.00001 -0.00002 -0.00003 1.95468 A23 1.83127 0.00000 0.00002 0.00000 0.00002 1.83129 A24 1.87232 0.00000 0.00002 -0.00004 -0.00002 1.87230 A25 1.91182 0.00000 0.00000 0.00001 0.00001 1.91182 A26 1.90637 0.00000 0.00000 -0.00003 -0.00003 1.90634 A27 1.90889 0.00000 0.00000 0.00000 -0.00001 1.90889 A28 1.86462 0.00000 0.00000 0.00000 0.00000 1.86462 A29 1.93457 0.00000 0.00000 0.00001 0.00001 1.93458 A30 1.93695 0.00000 0.00001 0.00001 0.00002 1.93697 A31 1.90889 0.00000 0.00000 0.00000 -0.00001 1.90889 A32 1.91182 0.00000 0.00000 0.00001 0.00001 1.91182 A33 1.90637 0.00000 -0.00001 -0.00003 -0.00003 1.90634 A34 1.93457 0.00000 0.00000 0.00001 0.00001 1.93458 A35 1.93695 0.00000 0.00001 0.00001 0.00002 1.93697 A36 1.86462 0.00000 0.00000 0.00000 0.00000 1.86462 A37 1.89818 0.00000 0.00006 -0.00002 0.00004 1.89821 A38 1.89818 0.00000 0.00006 -0.00002 0.00004 1.89821 A39 1.88559 0.00001 0.00006 0.00001 0.00007 1.88566 A40 1.89921 0.00000 0.00000 0.00000 0.00000 1.89921 A41 1.92907 -0.00001 -0.00002 -0.00005 -0.00007 1.92900 A42 1.89921 0.00000 0.00000 0.00000 0.00000 1.89921 A43 1.92907 -0.00001 -0.00002 -0.00005 -0.00007 1.92900 A44 1.92090 0.00001 0.00000 0.00008 0.00008 1.92097 A45 1.99732 0.00000 0.00000 0.00001 0.00001 1.99733 A46 2.12071 0.00000 0.00000 0.00000 0.00000 2.12071 A47 2.16515 0.00000 0.00000 -0.00001 -0.00001 2.16514 A48 1.99733 0.00000 0.00000 0.00001 0.00001 1.99733 A49 2.12071 0.00000 0.00000 0.00000 0.00000 2.12071 A50 2.16515 0.00000 0.00000 -0.00001 -0.00001 2.16514 D1 -1.03112 0.00000 0.00001 -0.00007 -0.00006 -1.03118 D2 3.10398 0.00000 0.00000 -0.00002 -0.00003 3.10395 D3 1.06141 0.00000 0.00000 -0.00008 -0.00008 1.06133 D4 1.06486 0.00000 0.00002 -0.00006 -0.00004 1.06482 D5 -1.08322 0.00000 0.00001 -0.00001 0.00000 -1.08323 D6 -3.12580 0.00000 0.00001 -0.00007 -0.00005 -3.12585 D7 3.09443 0.00000 0.00002 -0.00010 -0.00008 3.09435 D8 0.94634 0.00000 0.00001 -0.00005 -0.00005 0.94630 D9 -1.09623 0.00000 0.00001 -0.00011 -0.00010 -1.09633 D10 1.08147 0.00000 -0.00001 0.00000 -0.00001 1.08147 D11 -1.04202 0.00000 -0.00001 -0.00001 -0.00002 -1.04204 D12 -3.07872 0.00000 -0.00001 0.00000 -0.00001 -3.07873 D13 -3.12045 0.00000 0.00000 0.00004 0.00004 -3.12041 D14 1.03925 0.00000 0.00000 0.00002 0.00002 1.03927 D15 -0.99746 0.00000 0.00000 0.00003 0.00003 -0.99742 D16 -0.95475 0.00000 0.00000 -0.00003 -0.00003 -0.95478 D17 -3.07824 0.00000 -0.00001 -0.00004 -0.00004 -3.07828 D18 1.16824 0.00000 0.00000 -0.00003 -0.00003 1.16821 D19 -0.99707 0.00000 -0.00001 0.00006 0.00005 -0.99702 D20 2.14344 0.00000 0.00005 0.00015 0.00019 2.14364 D21 -3.12536 0.00000 0.00001 -0.00001 0.00000 -3.12536 D22 0.01515 0.00000 0.00006 0.00008 0.00014 0.01529 D23 1.00794 0.00000 0.00001 0.00004 0.00004 1.00799 D24 -2.13473 0.00000 0.00006 0.00013 0.00019 -2.13454 D25 -3.10397 0.00000 0.00001 0.00002 0.00003 -3.10395 D26 1.03112 0.00000 0.00000 0.00007 0.00006 1.03119 D27 -1.06140 0.00000 0.00000 0.00008 0.00008 -1.06132 D28 1.08324 0.00000 -0.00001 0.00001 0.00000 1.08323 D29 -1.06485 0.00000 -0.00002 0.00006 0.00003 -1.06482 D30 3.12582 0.00000 -0.00002 0.00007 0.00005 3.12586 D31 -0.94634 0.00000 0.00000 0.00005 0.00005 -0.94629 D32 -3.09442 0.00000 -0.00001 0.00010 0.00008 -3.09434 D33 1.09624 0.00000 -0.00001 0.00010 0.00010 1.09634 D34 1.04201 0.00000 0.00003 0.00000 0.00003 1.04204 D35 3.07872 0.00000 0.00003 -0.00001 0.00002 3.07874 D36 -1.08148 0.00000 0.00003 -0.00001 0.00002 -1.08146 D37 -1.03925 0.00000 0.00001 -0.00003 -0.00002 -1.03927 D38 0.99746 0.00000 0.00001 -0.00003 -0.00003 0.99743 D39 3.12045 0.00000 0.00001 -0.00004 -0.00003 3.12042 D40 3.07824 0.00000 0.00001 0.00003 0.00005 3.07828 D41 -1.16824 0.00000 0.00001 0.00003 0.00004 -1.16821 D42 0.95475 0.00000 0.00001 0.00002 0.00004 0.95478 D43 0.99708 0.00000 -0.00001 -0.00005 -0.00006 0.99702 D44 -2.14344 0.00000 -0.00006 -0.00014 -0.00020 -2.14364 D45 3.12537 0.00000 -0.00001 0.00001 0.00000 3.12537 D46 -0.01515 0.00000 -0.00006 -0.00008 -0.00014 -0.01529 D47 -1.00794 0.00000 -0.00001 -0.00003 -0.00005 -1.00798 D48 2.13473 0.00000 -0.00006 -0.00013 -0.00019 2.13454 D49 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D50 2.12052 0.00000 0.00003 -0.00004 -0.00002 2.12051 D51 -2.13723 -0.00001 0.00006 -0.00010 -0.00004 -2.13727 D52 -2.12054 0.00000 -0.00003 0.00005 0.00002 -2.12052 D53 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D54 2.02542 0.00000 0.00004 -0.00006 -0.00002 2.02540 D55 2.13720 0.00001 -0.00006 0.00010 0.00004 2.13725 D56 -2.02545 0.00000 -0.00004 0.00006 0.00002 -2.02542 D57 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D58 1.86436 0.00000 0.00031 -0.00001 0.00030 1.86466 D59 -2.30590 0.00000 0.00030 -0.00001 0.00029 -2.30561 D60 -0.22435 0.00000 0.00031 -0.00006 0.00026 -0.22409 D61 -1.86434 0.00000 -0.00030 0.00000 -0.00030 -1.86464 D62 0.22437 0.00000 -0.00031 0.00005 -0.00026 0.22411 D63 2.30592 0.00000 -0.00030 0.00001 -0.00029 2.30563 D64 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D65 2.10971 0.00000 -0.00001 0.00001 0.00001 2.10972 D66 -2.10444 0.00000 0.00000 0.00003 0.00003 -2.10441 D67 -2.10971 0.00000 0.00000 -0.00001 -0.00001 -2.10973 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.06903 0.00000 0.00001 0.00002 0.00002 2.06905 D70 2.10444 0.00000 -0.00001 -0.00003 -0.00003 2.10440 D71 -2.06904 0.00000 -0.00001 -0.00002 -0.00002 -2.06906 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 -0.37460 0.00000 0.00052 -0.00009 0.00043 -0.37417 D74 -2.43392 0.00000 0.00050 -0.00010 0.00040 -2.43352 D75 1.73803 0.00000 0.00052 -0.00017 0.00035 1.73837 D76 0.37459 0.00000 -0.00052 0.00010 -0.00043 0.37416 D77 2.43391 0.00000 -0.00050 0.00010 -0.00039 2.43351 D78 -1.73804 0.00000 -0.00052 0.00018 -0.00034 -1.73838 D79 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D80 3.14048 0.00000 0.00005 0.00009 0.00015 3.14063 D81 -3.14048 0.00000 -0.00006 -0.00009 -0.00015 -3.14063 D82 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001089 0.001800 YES RMS Displacement 0.000164 0.001200 YES Predicted change in Energy=-1.289730D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.5493 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0939 -DE/DX = 0.0 ! ! R3 R(1,12) 1.5572 -DE/DX = 0.0 ! ! R4 R(1,20) 1.5111 -DE/DX = 0.0 ! ! R5 R(2,5) 1.5493 -DE/DX = 0.0 ! ! R6 R(2,7) 1.0939 -DE/DX = 0.0 ! ! R7 R(2,9) 1.5572 -DE/DX = 0.0 ! ! R8 R(2,21) 1.5111 -DE/DX = 0.0 ! ! R9 R(3,4) 1.097 -DE/DX = 0.0 ! ! R10 R(3,5) 1.5536 -DE/DX = 0.0 ! ! R11 R(3,16) 1.4251 -DE/DX = 0.0 ! ! R12 R(5,6) 1.097 -DE/DX = 0.0 ! ! R13 R(5,15) 1.4251 -DE/DX = 0.0 ! ! R14 R(9,10) 1.0974 -DE/DX = 0.0 ! ! R15 R(9,11) 1.0941 -DE/DX = 0.0 ! ! R16 R(9,12) 1.5561 -DE/DX = 0.0 ! ! R17 R(12,13) 1.0974 -DE/DX = 0.0 ! ! R18 R(12,14) 1.0941 -DE/DX = 0.0 ! ! R19 R(15,17) 1.4135 -DE/DX = 0.0 ! ! R20 R(16,17) 1.4135 -DE/DX = 0.0 ! ! R21 R(17,18) 1.0968 -DE/DX = 0.0 ! ! R22 R(17,19) 1.0998 -DE/DX = 0.0 ! ! R23 R(20,21) 1.3387 -DE/DX = 0.0 ! ! R24 R(20,22) 1.0867 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0867 -DE/DX = 0.0 ! ! A1 A(3,1,8) 109.7836 -DE/DX = 0.0 ! ! A2 A(3,1,12) 106.0818 -DE/DX = 0.0 ! ! A3 A(3,1,20) 108.8272 -DE/DX = 0.0 ! ! A4 A(8,1,12) 111.073 -DE/DX = 0.0 ! ! A5 A(8,1,20) 112.5782 -DE/DX = 0.0 ! ! A6 A(12,1,20) 108.2616 -DE/DX = 0.0 ! ! A7 A(5,2,7) 109.7834 -DE/DX = 0.0 ! ! A8 A(5,2,9) 106.0819 -DE/DX = 0.0 ! ! A9 A(5,2,21) 108.8277 -DE/DX = 0.0 ! ! A10 A(7,2,9) 111.0729 -DE/DX = 0.0 ! ! A11 A(7,2,21) 112.5781 -DE/DX = 0.0 ! ! A12 A(9,2,21) 108.2615 -DE/DX = 0.0 ! ! A13 A(1,3,4) 109.3544 -DE/DX = 0.0 ! ! A14 A(1,3,5) 109.5227 -DE/DX = 0.0 ! ! A15 A(1,3,16) 113.7432 -DE/DX = 0.0 ! ! A16 A(4,3,5) 111.997 -DE/DX = 0.0 ! ! A17 A(4,3,16) 107.2761 -DE/DX = 0.0 ! ! A18 A(5,3,16) 104.9238 -DE/DX = 0.0 ! ! A19 A(2,5,3) 109.5229 -DE/DX = 0.0 ! ! A20 A(2,5,6) 109.3542 -DE/DX = 0.0 ! ! A21 A(2,5,15) 113.7434 -DE/DX = 0.0 ! ! A22 A(3,5,6) 111.9971 -DE/DX = 0.0 ! ! A23 A(3,5,15) 104.9238 -DE/DX = 0.0 ! ! A24 A(6,5,15) 107.2759 -DE/DX = 0.0 ! ! A25 A(2,9,10) 109.5391 -DE/DX = 0.0 ! ! A26 A(2,9,11) 109.2269 -DE/DX = 0.0 ! ! A27 A(2,9,12) 109.3716 -DE/DX = 0.0 ! ! A28 A(10,9,11) 106.8348 -DE/DX = 0.0 ! ! A29 A(10,9,12) 110.843 -DE/DX = 0.0 ! ! A30 A(11,9,12) 110.979 -DE/DX = 0.0 ! ! A31 A(1,12,9) 109.3715 -DE/DX = 0.0 ! ! A32 A(1,12,13) 109.539 -DE/DX = 0.0 ! ! A33 A(1,12,14) 109.2271 -DE/DX = 0.0 ! ! A34 A(9,12,13) 110.8429 -DE/DX = 0.0 ! ! A35 A(9,12,14) 110.9791 -DE/DX = 0.0 ! ! A36 A(13,12,14) 106.8348 -DE/DX = 0.0 ! ! A37 A(5,15,17) 108.7575 -DE/DX = 0.0 ! ! A38 A(3,16,17) 108.7575 -DE/DX = 0.0 ! ! A39 A(15,17,16) 108.0364 -DE/DX = 0.0 ! ! A40 A(15,17,18) 108.8166 -DE/DX = 0.0 ! ! A41 A(15,17,19) 110.5276 -DE/DX = 0.0 ! ! A42 A(16,17,18) 108.8167 -DE/DX = 0.0 ! ! A43 A(16,17,19) 110.5275 -DE/DX = 0.0 ! ! A44 A(18,17,19) 110.0594 -DE/DX = 0.0 ! ! A45 A(1,20,21) 114.4382 -DE/DX = 0.0 ! ! A46 A(1,20,22) 121.5077 -DE/DX = 0.0 ! ! A47 A(21,20,22) 124.054 -DE/DX = 0.0 ! ! A48 A(2,21,20) 114.4384 -DE/DX = 0.0 ! ! A49 A(2,21,23) 121.5076 -DE/DX = 0.0 ! ! A50 A(20,21,23) 124.054 -DE/DX = 0.0 ! ! D1 D(8,1,3,4) -59.0787 -DE/DX = 0.0 ! ! D2 D(8,1,3,5) 177.8451 -DE/DX = 0.0 ! ! D3 D(8,1,3,16) 60.8141 -DE/DX = 0.0 ! ! D4 D(12,1,3,4) 61.012 -DE/DX = 0.0 ! ! D5 D(12,1,3,5) -62.0642 -DE/DX = 0.0 ! ! D6 D(12,1,3,16) -179.0952 -DE/DX = 0.0 ! ! D7 D(20,1,3,4) 177.2978 -DE/DX = 0.0 ! ! D8 D(20,1,3,5) 54.2216 -DE/DX = 0.0 ! ! D9 D(20,1,3,16) -62.8094 -DE/DX = 0.0 ! ! D10 D(3,1,12,9) 61.9638 -DE/DX = 0.0 ! ! D11 D(3,1,12,13) -59.7032 -DE/DX = 0.0 ! ! D12 D(3,1,12,14) -176.3978 -DE/DX = 0.0 ! ! D13 D(8,1,12,9) -178.7885 -DE/DX = 0.0 ! ! D14 D(8,1,12,13) 59.5445 -DE/DX = 0.0 ! ! D15 D(8,1,12,14) -57.1501 -DE/DX = 0.0 ! ! D16 D(20,1,12,9) -54.7029 -DE/DX = 0.0 ! ! D17 D(20,1,12,13) -176.3699 -DE/DX = 0.0 ! ! D18 D(20,1,12,14) 66.9354 -DE/DX = 0.0 ! ! D19 D(3,1,20,21) -57.1279 -DE/DX = 0.0 ! ! D20 D(3,1,20,22) 122.8101 -DE/DX = 0.0 ! ! D21 D(8,1,20,21) -179.0699 -DE/DX = 0.0 ! ! D22 D(8,1,20,22) 0.8681 -DE/DX = 0.0 ! ! D23 D(12,1,20,21) 57.7508 -DE/DX = 0.0 ! ! D24 D(12,1,20,22) -122.3113 -DE/DX = 0.0 ! ! D25 D(7,2,5,3) -177.8446 -DE/DX = 0.0 ! ! D26 D(7,2,5,6) 59.0791 -DE/DX = 0.0 ! ! D27 D(7,2,5,15) -60.8135 -DE/DX = 0.0 ! ! D28 D(9,2,5,3) 62.0649 -DE/DX = 0.0 ! ! D29 D(9,2,5,6) -61.0114 -DE/DX = 0.0 ! ! D30 D(9,2,5,15) 179.0961 -DE/DX = 0.0 ! ! D31 D(21,2,5,3) -54.221 -DE/DX = 0.0 ! ! D32 D(21,2,5,6) -177.2973 -DE/DX = 0.0 ! ! D33 D(21,2,5,15) 62.8101 -DE/DX = 0.0 ! ! D34 D(5,2,9,10) 59.7028 -DE/DX = 0.0 ! ! D35 D(5,2,9,11) 176.3975 -DE/DX = 0.0 ! ! D36 D(5,2,9,12) -61.9643 -DE/DX = 0.0 ! ! D37 D(7,2,9,10) -59.5445 -DE/DX = 0.0 ! ! D38 D(7,2,9,11) 57.1501 -DE/DX = 0.0 ! ! D39 D(7,2,9,12) 178.7883 -DE/DX = 0.0 ! ! D40 D(21,2,9,10) 176.3701 -DE/DX = 0.0 ! ! D41 D(21,2,9,11) -66.9353 -DE/DX = 0.0 ! ! D42 D(21,2,9,12) 54.7029 -DE/DX = 0.0 ! ! D43 D(5,2,21,20) 57.1285 -DE/DX = 0.0 ! ! D44 D(5,2,21,23) -122.8098 -DE/DX = 0.0 ! ! D45 D(7,2,21,20) 179.0704 -DE/DX = 0.0 ! ! D46 D(7,2,21,23) -0.8679 -DE/DX = 0.0 ! ! D47 D(9,2,21,20) -57.7505 -DE/DX = 0.0 ! ! D48 D(9,2,21,23) 122.3112 -DE/DX = 0.0 ! ! D49 D(1,3,5,2) -0.0004 -DE/DX = 0.0 ! ! D50 D(1,3,5,6) 121.4971 -DE/DX = 0.0 ! ! D51 D(1,3,5,15) -122.454 -DE/DX = 0.0 ! ! D52 D(4,3,5,2) -121.4982 -DE/DX = 0.0 ! ! D53 D(4,3,5,6) -0.0006 -DE/DX = 0.0 ! ! D54 D(4,3,5,15) 116.0483 -DE/DX = 0.0 ! ! D55 D(16,3,5,2) 122.4528 -DE/DX = 0.0 ! ! D56 D(16,3,5,6) -116.0496 -DE/DX = 0.0 ! ! D57 D(16,3,5,15) -0.0007 -DE/DX = 0.0 ! ! D58 D(1,3,16,17) 106.8197 -DE/DX = 0.0 ! ! D59 D(4,3,16,17) -132.1184 -DE/DX = 0.0 ! ! D60 D(5,3,16,17) -12.8541 -DE/DX = 0.0 ! ! D61 D(2,5,15,17) -106.8188 -DE/DX = 0.0 ! ! D62 D(3,5,15,17) 12.8553 -DE/DX = 0.0 ! ! D63 D(6,5,15,17) 132.1196 -DE/DX = 0.0 ! ! D64 D(2,9,12,1) -0.0001 -DE/DX = 0.0 ! ! D65 D(2,9,12,13) 120.8773 -DE/DX = 0.0 ! ! D66 D(2,9,12,14) -120.5757 -DE/DX = 0.0 ! ! D67 D(10,9,12,1) -120.8777 -DE/DX = 0.0 ! ! D68 D(10,9,12,13) -0.0003 -DE/DX = 0.0 ! ! D69 D(10,9,12,14) 118.5467 -DE/DX = 0.0 ! ! D70 D(11,9,12,1) 120.5753 -DE/DX = 0.0 ! ! D71 D(11,9,12,13) -118.5472 -DE/DX = 0.0 ! ! D72 D(11,9,12,14) -0.0002 -DE/DX = 0.0 ! ! D73 D(5,15,17,16) -21.4631 -DE/DX = 0.0 ! ! D74 D(5,15,17,18) -139.4532 -DE/DX = 0.0 ! ! D75 D(5,15,17,19) 99.5816 -DE/DX = 0.0 ! ! D76 D(3,16,17,15) 21.4626 -DE/DX = 0.0 ! ! D77 D(3,16,17,18) 139.4526 -DE/DX = 0.0 ! ! D78 D(3,16,17,19) -99.5822 -DE/DX = 0.0 ! ! D79 D(1,20,21,2) -0.0002 -DE/DX = 0.0 ! ! D80 D(1,20,21,23) 179.9364 -DE/DX = 0.0 ! ! D81 D(22,20,21,2) -179.9363 -DE/DX = 0.0 ! ! D82 D(22,20,21,23) 0.0002 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.754976 1.294487 0.098118 2 6 0 -0.754668 -1.294589 0.098623 3 6 0 0.408272 0.776696 -0.784549 4 1 0 0.307237 1.187393 -1.796786 5 6 0 0.408444 -0.776885 -0.784246 6 1 0 0.307490 -1.188002 -1.796320 7 1 0 -0.735298 -2.387799 0.132828 8 1 0 -0.735862 2.387715 0.131895 9 6 0 -2.064331 -0.778362 -0.567081 10 1 0 -2.134681 -1.169051 -1.590213 11 1 0 -2.926056 -1.170081 -0.018362 12 6 0 -2.064516 0.777692 -0.567386 13 1 0 -2.134954 1.167962 -1.590671 14 1 0 -2.926336 1.169423 -0.018823 15 8 0 1.699572 -1.143663 -0.305294 16 8 0 1.699313 1.143948 -0.305725 17 6 0 2.322745 0.000316 0.243281 18 1 0 3.380453 0.000381 -0.046879 19 1 0 2.232270 0.000514 1.339325 20 6 0 -0.642154 0.669589 1.469370 21 6 0 -0.641992 -0.669127 1.469630 22 1 0 -0.567444 1.278276 2.366451 23 1 0 -0.567139 -1.277446 2.366949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.589077 0.000000 3 C 1.549308 2.534293 0.000000 4 H 2.174955 3.298553 1.097044 0.000000 5 C 2.534304 1.549291 1.553581 2.212210 0.000000 6 H 3.298558 2.174937 2.212210 2.375396 1.097043 7 H 3.682502 1.093916 3.487600 4.194316 2.178121 8 H 1.093916 3.682502 2.178140 2.499728 3.487613 9 C 2.540395 1.557199 2.929038 3.316731 2.482293 10 H 3.289843 2.184573 3.301762 3.399774 2.696454 11 H 3.286526 2.178098 3.936334 4.378889 3.443845 12 C 1.557198 2.540397 2.482305 2.702683 2.929039 13 H 2.184572 3.289842 2.696464 2.450951 3.301761 14 H 2.178099 3.286531 3.443861 3.690185 3.936336 15 O 3.483120 2.491831 2.363243 3.097897 1.425108 16 O 2.491844 3.483099 1.425108 2.040350 2.363244 17 C 3.341904 3.341882 2.307468 3.103756 2.307467 18 H 4.335610 4.335590 3.159222 3.730393 3.159223 19 H 3.484050 3.484026 2.905215 3.866475 2.905210 20 C 1.511145 2.397833 2.488979 3.440529 2.876600 21 C 2.397831 1.511145 2.876592 3.875201 2.488973 22 H 2.276129 3.434782 3.336526 4.255100 3.886249 23 H 3.434780 2.276129 3.886240 4.916976 3.336518 6 7 8 9 10 6 H 0.000000 7 H 2.499706 0.000000 8 H 4.194323 4.775513 0.000000 9 C 2.702660 2.201473 3.503918 0.000000 10 H 2.450927 2.532289 4.192008 1.097444 0.000000 11 H 3.690160 2.510998 4.180603 1.094124 1.759827 12 C 3.316723 3.503919 2.201474 1.556055 2.200206 13 H 3.399764 4.192006 2.532289 2.200205 2.337012 14 H 4.378879 4.180606 2.511001 2.199433 2.926506 15 O 2.040347 2.769191 4.311972 3.790639 4.043904 16 O 3.097908 4.311947 2.769213 4.234218 4.658259 17 C 3.103760 3.881613 3.881643 4.528738 4.959614 18 H 3.730402 4.761838 4.761866 5.524738 5.845182 19 H 3.866474 3.995765 3.995801 4.764642 5.387053 20 C 3.875203 3.338059 2.179353 2.875115 3.869015 21 C 3.440520 2.179353 3.338058 2.486599 3.441029 22 H 4.916981 4.296201 2.500492 3.882788 4.909259 23 H 4.255089 2.500491 4.296200 3.331546 4.257706 11 12 13 14 15 11 H 0.000000 12 C 2.199432 0.000000 13 H 2.926507 1.097444 0.000000 14 H 2.339504 1.094124 1.759827 0.000000 15 O 4.634594 4.234224 4.658261 5.179909 0.000000 16 O 5.179898 3.790648 4.043917 4.634607 2.287610 17 C 5.384069 4.528747 4.959623 5.384084 1.413494 18 H 6.414269 5.524747 5.845191 6.414283 2.049628 19 H 5.460946 4.764654 5.387064 5.460964 2.073084 20 C 3.288456 2.486599 3.441029 2.771649 3.452679 21 C 2.771646 2.875116 3.869014 3.288462 2.976317 22 H 4.152690 3.331547 4.257707 3.356449 4.259504 23 H 3.356445 3.882789 4.909258 4.152696 3.506674 16 17 18 19 20 16 O 0.000000 17 C 1.413495 0.000000 18 H 2.049629 1.096786 0.000000 19 H 2.073083 1.099772 1.799968 0.000000 20 C 2.976313 3.277475 4.350657 2.954130 0.000000 21 C 3.452656 3.277461 4.350644 2.954113 1.338716 22 H 3.506673 3.807128 4.800320 3.244390 1.086663 23 H 4.259476 3.807108 4.800301 3.244362 2.145278 21 22 23 21 C 0.000000 22 H 2.145279 0.000000 23 H 1.086663 2.555722 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 0.731425 -1.294541 0.107768 2 6 0 0.731400 1.294536 0.107801 3 6 0 -0.440287 -0.776783 -0.763652 4 1 0 -0.349136 -1.187675 -1.776748 5 6 0 -0.440290 0.776798 -0.763631 6 1 0 -0.349129 1.187720 -1.776714 7 1 0 0.712480 2.387754 0.141993 8 1 0 0.712522 -2.387760 0.141929 9 6 0 2.034478 0.778045 -0.570500 10 1 0 2.094927 1.168539 -1.594338 11 1 0 2.901535 1.169770 -0.030250 12 6 0 2.034493 -0.778009 -0.570521 13 1 0 2.094945 -1.168473 -1.594371 14 1 0 2.901559 -1.169734 -0.030286 15 8 0 -1.726665 1.143804 -0.272226 16 8 0 -1.726655 -1.143807 -0.272241 17 6 0 -2.344602 -0.000007 0.282586 18 1 0 -3.405079 -0.000009 0.002716 19 1 0 -2.243483 -0.000015 1.377700 20 6 0 0.631996 -0.669380 1.479936 21 6 0 0.631981 0.669336 1.479953 22 1 0 0.565940 -1.277895 2.377812 23 1 0 0.565914 1.277826 2.377845 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0407503 1.1622860 1.0592424 ********************************************************************** 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 -- -19.14800 -19.14799 -10.27033 -10.23773 -10.23755 Alpha occ. eigenvalues -- -10.19233 -10.19230 -10.18889 -10.18871 -10.18219 Alpha occ. eigenvalues -- -10.18134 -1.07898 -0.98860 -0.86327 -0.75196 Alpha occ. eigenvalues -- -0.75089 -0.74211 -0.63940 -0.61384 -0.59425 Alpha occ. eigenvalues -- -0.59283 -0.52868 -0.49917 -0.49709 -0.48278 Alpha occ. eigenvalues -- -0.46345 -0.43817 -0.42541 -0.41013 -0.40007 Alpha occ. eigenvalues -- -0.39243 -0.38053 -0.37713 -0.34873 -0.34495 Alpha occ. eigenvalues -- -0.32555 -0.30905 -0.30235 -0.26193 -0.25765 Alpha occ. eigenvalues -- -0.23219 Alpha virt. eigenvalues -- 0.01748 0.07617 0.09736 0.11676 0.12681 Alpha virt. eigenvalues -- 0.13942 0.14528 0.14550 0.16194 0.16358 Alpha virt. eigenvalues -- 0.16518 0.18412 0.18545 0.19512 0.20679 Alpha virt. eigenvalues -- 0.21162 0.22468 0.22838 0.23839 0.23982 Alpha virt. eigenvalues -- 0.25687 0.28438 0.31686 0.34494 0.41228 Alpha virt. eigenvalues -- 0.41456 0.48268 0.50702 0.52715 0.53561 Alpha virt. eigenvalues -- 0.54082 0.55995 0.56466 0.58143 0.59636 Alpha virt. eigenvalues -- 0.60765 0.61676 0.63712 0.63898 0.65524 Alpha virt. eigenvalues -- 0.68625 0.68655 0.70831 0.73027 0.75259 Alpha virt. eigenvalues -- 0.79421 0.80297 0.81772 0.82567 0.83886 Alpha virt. eigenvalues -- 0.84187 0.85424 0.85600 0.85728 0.87662 Alpha virt. eigenvalues -- 0.88860 0.88952 0.89934 0.91901 0.93156 Alpha virt. eigenvalues -- 0.94841 0.96236 0.96406 0.97722 1.00866 Alpha virt. eigenvalues -- 1.07003 1.10729 1.10842 1.14719 1.17864 Alpha virt. eigenvalues -- 1.19555 1.21593 1.27202 1.28478 1.30083 Alpha virt. eigenvalues -- 1.38526 1.39305 1.47967 1.49595 1.50329 Alpha virt. eigenvalues -- 1.56653 1.61875 1.63611 1.68136 1.70706 Alpha virt. eigenvalues -- 1.70780 1.71250 1.74656 1.74992 1.76173 Alpha virt. eigenvalues -- 1.79891 1.83457 1.85151 1.86529 1.87801 Alpha virt. eigenvalues -- 1.92827 1.95747 1.95934 1.99935 2.01313 Alpha virt. eigenvalues -- 2.02659 2.04315 2.04568 2.05985 2.11050 Alpha virt. eigenvalues -- 2.11798 2.13720 2.21858 2.22234 2.24537 Alpha virt. eigenvalues -- 2.25088 2.28199 2.28510 2.31064 2.36416 Alpha virt. eigenvalues -- 2.41739 2.42062 2.44675 2.45427 2.48375 Alpha virt. eigenvalues -- 2.49433 2.54688 2.58988 2.63039 2.66729 Alpha virt. eigenvalues -- 2.67457 2.69679 2.69990 2.70294 2.74318 Alpha virt. eigenvalues -- 2.81972 2.84355 2.87856 2.88833 2.93722 Alpha virt. eigenvalues -- 2.97031 3.14587 4.02864 4.18227 4.20392 Alpha virt. eigenvalues -- 4.27528 4.29376 4.41845 4.42206 4.56474 Alpha virt. eigenvalues -- 4.57009 4.72380 4.98115 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14800 -19.14799 -10.27033 -10.23773 -10.23755 1 1 C 1S 0.00001 0.00001 0.00004 0.00138 -0.00136 2 2S 0.00005 0.00006 0.00017 -0.00022 0.00041 3 2PX -0.00004 -0.00005 0.00002 0.00008 0.00020 4 2PY 0.00002 0.00001 0.00003 -0.00004 0.00002 5 2PZ 0.00001 0.00001 0.00001 -0.00002 0.00029 6 3S 0.00011 -0.00001 -0.00110 0.00328 -0.00560 7 3PX 0.00018 0.00030 0.00020 -0.00183 0.00267 8 3PY -0.00005 -0.00016 -0.00067 0.00047 -0.00144 9 3PZ -0.00006 -0.00027 -0.00051 -0.00050 0.00020 10 4XX 0.00003 0.00000 0.00000 -0.00021 0.00014 11 4YY 0.00003 0.00001 0.00001 -0.00011 0.00020 12 4ZZ 0.00001 0.00002 0.00003 -0.00024 0.00024 13 4XY 0.00002 0.00003 0.00004 -0.00002 0.00007 14 4XZ -0.00002 0.00000 0.00003 -0.00006 0.00006 15 4YZ 0.00000 -0.00001 -0.00003 0.00003 -0.00002 16 2 C 1S -0.00001 0.00001 0.00004 0.00137 0.00137 17 2S -0.00005 0.00006 0.00017 -0.00021 -0.00041 18 2PX 0.00004 -0.00005 0.00002 0.00008 -0.00020 19 2PY 0.00002 -0.00001 -0.00003 0.00004 0.00002 20 2PZ -0.00001 0.00001 0.00001 -0.00002 -0.00029 21 3S -0.00011 -0.00001 -0.00110 0.00325 0.00561 22 3PX -0.00018 0.00030 0.00020 -0.00182 -0.00268 23 3PY -0.00005 0.00016 0.00067 -0.00046 -0.00144 24 3PZ 0.00006 -0.00027 -0.00051 -0.00050 -0.00020 25 4XX -0.00003 0.00000 0.00000 -0.00021 -0.00014 26 4YY -0.00003 0.00001 0.00001 -0.00011 -0.00020 27 4ZZ -0.00001 0.00002 0.00003 -0.00024 -0.00024 28 4XY 0.00002 -0.00003 -0.00004 0.00002 0.00007 29 4XZ 0.00002 0.00000 0.00003 -0.00006 -0.00006 30 4YZ 0.00000 0.00001 0.00003 -0.00003 -0.00002 31 3 C 1S 0.00001 -0.00001 -0.00018 0.70383 -0.70095 32 2S 0.00011 0.00017 -0.00039 0.03522 -0.03637 33 2PX -0.00026 -0.00020 -0.00001 -0.00042 0.00029 34 2PY -0.00009 -0.00010 -0.00016 0.00008 0.00005 35 2PZ 0.00011 0.00007 -0.00002 0.00038 -0.00042 36 3S -0.00157 -0.00120 0.00121 -0.01059 0.02514 37 3PX 0.00142 0.00074 -0.00080 -0.00035 0.00035 38 3PY 0.00030 0.00041 0.00052 0.00066 0.00479 39 3PZ -0.00047 -0.00007 0.00087 -0.00145 0.00404 40 4XX 0.00018 0.00011 0.00012 -0.00613 0.00581 41 4YY 0.00010 0.00000 -0.00007 -0.00644 0.00581 42 4ZZ 0.00004 0.00001 -0.00007 -0.00611 0.00572 43 4XY 0.00006 0.00007 -0.00004 0.00006 0.00001 44 4XZ -0.00005 -0.00004 -0.00014 -0.00009 0.00008 45 4YZ -0.00002 -0.00004 0.00001 0.00010 0.00002 46 4 H 1S 0.00005 0.00008 0.00006 -0.00019 -0.00019 47 2S -0.00002 0.00011 0.00025 0.00155 -0.00120 48 5 C 1S -0.00001 -0.00001 -0.00018 0.70060 0.70417 49 2S -0.00011 0.00017 -0.00039 0.03505 0.03653 50 2PX 0.00026 -0.00020 -0.00001 -0.00041 -0.00029 51 2PY -0.00009 0.00010 0.00016 -0.00008 0.00005 52 2PZ -0.00011 0.00007 -0.00002 0.00037 0.00042 53 3S 0.00157 -0.00120 0.00121 -0.01047 -0.02518 54 3PX -0.00142 0.00074 -0.00080 -0.00035 -0.00035 55 3PY 0.00030 -0.00041 -0.00052 -0.00068 0.00479 56 3PZ 0.00047 -0.00007 0.00087 -0.00143 -0.00405 57 4XX -0.00018 0.00011 0.00012 -0.00610 -0.00584 58 4YY -0.00010 0.00000 -0.00007 -0.00642 -0.00584 59 4ZZ -0.00004 0.00001 -0.00007 -0.00608 -0.00575 60 4XY 0.00006 -0.00007 0.00004 -0.00006 0.00001 61 4XZ 0.00005 -0.00004 -0.00014 -0.00009 -0.00008 62 4YZ -0.00002 0.00004 -0.00001 -0.00010 0.00002 63 6 H 1S -0.00005 0.00008 0.00006 -0.00019 0.00019 64 2S 0.00002 0.00010 0.00025 0.00154 0.00121 65 7 H 1S -0.00001 0.00001 0.00001 -0.00016 -0.00014 66 2S 0.00003 -0.00006 -0.00021 0.00006 -0.00002 67 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0.21192 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.13287 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.07769 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.07431 180 4XX -0.00086 -0.01125 0.00000 0.00000 0.00000 181 4YY -0.00138 -0.00112 0.00000 0.00000 0.00000 182 4ZZ -0.00149 0.00043 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 0.00000 -0.00019 0.00000 -0.00062 -0.00014 187 2S 0.00021 -0.00271 -0.00001 -0.00808 -0.00250 188 23 H 1S -0.00206 0.03214 0.00037 0.03123 0.06613 189 2S -0.00147 0.01443 0.00024 0.01925 0.04285 176 177 178 179 180 176 3S 0.26068 177 3PX 0.00000 0.16354 178 3PY 0.00000 0.00000 0.05538 179 3PZ 0.00000 0.00000 0.00000 0.05080 180 4XX -0.00740 0.00000 0.00000 0.00000 0.00091 181 4YY -0.00149 0.00000 0.00000 0.00000 0.00004 182 4ZZ 0.00156 0.00000 0.00000 0.00000 0.00003 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 -0.00327 0.00001 -0.00370 -0.00026 0.00000 187 2S -0.01078 0.00001 -0.01358 -0.00216 0.00011 188 23 H 1S 0.04396 0.00013 0.01313 0.02926 -0.00071 189 2S 0.03312 0.00012 0.00975 0.02795 -0.00075 181 182 183 184 185 181 4YY 0.00087 182 4ZZ -0.00017 0.00126 183 4XY 0.00000 0.00000 0.00068 184 4XZ 0.00000 0.00000 0.00000 0.00030 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00167 186 22 H 1S 0.00002 0.00001 0.00000 0.00000 0.00009 187 2S -0.00019 0.00025 0.00000 0.00000 0.00039 188 23 H 1S -0.00051 0.00255 0.00002 0.00003 0.00388 189 2S -0.00071 0.00263 0.00000 0.00001 0.00086 186 187 188 189 186 22 H 1S 0.21556 187 2S 0.11156 0.15352 188 23 H 1S -0.00001 -0.00081 0.21556 189 2S -0.00081 -0.00512 0.11156 0.15352 Gross orbital populations: 1 1 1 C 1S 1.99291 2 2S 0.68139 3 2PX 0.68372 4 2PY 0.72318 5 2PZ 0.69254 6 3S 0.58887 7 3PX 0.23183 8 3PY 0.29442 9 3PZ 0.23493 10 4XX -0.00571 11 4YY 0.01097 12 4ZZ -0.00379 13 4XY 0.00546 14 4XZ 0.01077 15 4YZ 0.00647 16 2 C 1S 1.99291 17 2S 0.68140 18 2PX 0.68372 19 2PY 0.72318 20 2PZ 0.69254 21 3S 0.58887 22 3PX 0.23182 23 3PY 0.29442 24 3PZ 0.23493 25 4XX -0.00571 26 4YY 0.01097 27 4ZZ -0.00379 28 4XY 0.00546 29 4XZ 0.01077 30 4YZ 0.00647 31 3 C 1S 1.99261 32 2S 0.69757 33 2PX 0.60431 34 2PY 0.70770 35 2PZ 0.71348 36 3S 0.48198 37 3PX 0.13260 38 3PY 0.23484 39 3PZ 0.25931 40 4XX 0.00636 41 4YY -0.00086 42 4ZZ 0.00668 43 4XY 0.01077 44 4XZ 0.01509 45 4YZ 0.00783 46 4 H 1S 0.53916 47 2S 0.32742 48 5 C 1S 1.99261 49 2S 0.69757 50 2PX 0.60431 51 2PY 0.70770 52 2PZ 0.71348 53 3S 0.48197 54 3PX 0.13260 55 3PY 0.23484 56 3PZ 0.25931 57 4XX 0.00636 58 4YY -0.00086 59 4ZZ 0.00668 60 4XY 0.01077 61 4XZ 0.01509 62 4YZ 0.00783 63 6 H 1S 0.53916 64 2S 0.32742 65 7 H 1S 0.53454 66 2S 0.33359 67 8 H 1S 0.53454 68 2S 0.33359 69 9 C 1S 1.99223 70 2S 0.68010 71 2PX 0.69712 72 2PY 0.68296 73 2PZ 0.71300 74 3S 0.59657 75 3PX 0.29639 76 3PY 0.27494 77 3PZ 0.31779 78 4XX 0.00155 79 4YY -0.00243 80 4ZZ 0.00533 81 4XY 0.00710 82 4XZ 0.00687 83 4YZ 0.00696 84 10 H 1S 0.53121 85 2S 0.33293 86 11 H 1S 0.53092 87 2S 0.32220 88 12 C 1S 1.99223 89 2S 0.68010 90 2PX 0.69712 91 2PY 0.68296 92 2PZ 0.71300 93 3S 0.59657 94 3PX 0.29639 95 3PY 0.27494 96 3PZ 0.31779 97 4XX 0.00155 98 4YY -0.00243 99 4ZZ 0.00533 100 4XY 0.00710 101 4XZ 0.00687 102 4YZ 0.00695 103 13 H 1S 0.53121 104 2S 0.33293 105 14 H 1S 0.53092 106 2S 0.32220 107 15 O 1S 1.99232 108 2S 0.89335 109 2PX 0.87744 110 2PY 0.96183 111 2PZ 1.07859 112 3S 1.01988 113 3PX 0.47570 114 3PY 0.56538 115 3PZ 0.63510 116 4XX 0.00631 117 4YY -0.00268 118 4ZZ -0.01087 119 4XY 0.00775 120 4XZ 0.00335 121 4YZ 0.00528 122 16 O 1S 1.99232 123 2S 0.89335 124 2PX 0.87744 125 2PY 0.96183 126 2PZ 1.07859 127 3S 1.01988 128 3PX 0.47570 129 3PY 0.56538 130 3PZ 0.63510 131 4XX 0.00631 132 4YY -0.00268 133 4ZZ -0.01087 134 4XY 0.00775 135 4XZ 0.00335 136 4YZ 0.00528 137 17 C 1S 1.99195 138 2S 0.70944 139 2PX 0.71838 140 2PY 0.53875 141 2PZ 0.73217 142 3S 0.44128 143 3PX 0.23050 144 3PY 0.10517 145 3PZ 0.24307 146 4XX 0.01303 147 4YY 0.00461 148 4ZZ 0.01384 149 4XY 0.01905 150 4XZ 0.00722 151 4YZ 0.02011 152 18 H 1S 0.54208 153 2S 0.31914 154 19 H 1S 0.54247 155 2S 0.33111 156 20 C 1S 1.99210 157 2S 0.70555 158 2PX 0.57245 159 2PY 0.76838 160 2PZ 0.71948 161 3S 0.52505 162 3PX 0.42255 163 3PY 0.19648 164 3PZ 0.20273 165 4XX -0.02404 166 4YY 0.00293 167 4ZZ 0.00778 168 4XY 0.00574 169 4XZ 0.00253 170 4YZ 0.01428 171 21 C 1S 1.99210 172 2S 0.70555 173 2PX 0.57245 174 2PY 0.76838 175 2PZ 0.71948 176 3S 0.52505 177 3PX 0.42255 178 3PY 0.19648 179 3PZ 0.20273 180 4XX -0.02404 181 4YY 0.00293 182 4ZZ 0.00778 183 4XY 0.00574 184 4XZ 0.00253 185 4YZ 0.01428 186 22 H 1S 0.53062 187 2S 0.33829 188 23 H 1S 0.53062 189 2S 0.33829 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.082342 0.008007 0.343236 -0.064671 -0.048108 0.002840 2 C 0.008007 5.082342 -0.048108 0.002840 0.343237 -0.064673 3 C 0.343236 -0.048108 4.892634 0.365724 0.331140 -0.034814 4 H -0.064671 0.002840 0.365724 0.627286 -0.034814 -0.005573 5 C -0.048108 0.343237 0.331140 -0.034814 4.892632 0.365726 6 H 0.002840 -0.064673 -0.034814 -0.005573 0.365726 0.627287 7 H 0.000148 0.369224 0.005481 -0.000193 -0.037270 -0.003933 8 H 0.369224 0.000148 -0.037268 -0.003932 0.005481 -0.000193 9 C -0.043916 0.327565 -0.016253 0.000491 -0.033793 0.000161 10 H 0.001133 -0.036324 0.001436 -0.000441 -0.005206 0.006535 11 H 0.001518 -0.025570 0.000220 0.000020 0.003784 -0.000230 12 C 0.327566 -0.043916 -0.033792 0.000161 -0.016252 0.000491 13 H -0.036324 0.001132 -0.005205 0.006534 0.001436 -0.000441 14 H -0.025570 0.001518 0.003784 -0.000230 0.000220 0.000020 15 O 0.000024 -0.049856 -0.036358 0.002297 0.246264 -0.041634 16 O -0.049855 0.000024 0.246264 -0.041634 -0.036357 0.002297 17 C 0.000409 0.000408 -0.059575 0.006306 -0.059575 0.006306 18 H -0.000444 -0.000444 0.003250 0.000260 0.003250 0.000260 19 H 0.002647 0.002647 0.001237 -0.000527 0.001236 -0.000527 20 C 0.360491 -0.045467 -0.026693 0.005960 -0.028433 0.000872 21 C -0.045467 0.360492 -0.028433 0.000872 -0.026693 0.005960 22 H -0.042703 0.005445 0.002308 -0.000173 0.000063 0.000019 23 H 0.005445 -0.042703 0.000063 0.000019 0.002308 -0.000174 7 8 9 10 11 12 1 C 0.000148 0.369224 -0.043916 0.001133 0.001518 0.327566 2 C 0.369224 0.000148 0.327565 -0.036324 -0.025570 -0.043916 3 C 0.005481 -0.037268 -0.016253 0.001436 0.000220 -0.033792 4 H -0.000193 -0.003932 0.000491 -0.000441 0.000020 0.000161 5 C -0.037270 0.005481 -0.033793 -0.005206 0.003784 -0.016252 6 H -0.003933 -0.000193 0.000161 0.006535 -0.000230 0.000491 7 H 0.606812 0.000001 -0.036565 -0.001859 -0.002562 0.005288 8 H 0.000001 0.606811 0.005288 -0.000157 -0.000133 -0.036566 9 C -0.036565 0.005288 5.111675 0.360621 0.367224 0.351527 10 H -0.001859 -0.000157 0.360621 0.605976 -0.036780 -0.032474 11 H -0.002562 -0.000133 0.367224 -0.036780 0.583376 -0.030266 12 C 0.005288 -0.036566 0.351527 -0.032474 -0.030266 5.111672 13 H -0.000157 -0.001859 -0.032474 -0.008683 0.004278 0.360621 14 H -0.000133 -0.002562 -0.030266 0.004278 -0.009860 0.367224 15 O 0.000431 -0.000065 0.002811 0.000069 -0.000061 0.000215 16 O -0.000065 0.000431 0.000215 0.000001 0.000001 0.002811 17 C -0.000365 -0.000365 -0.000047 -0.000008 0.000002 -0.000047 18 H -0.000004 -0.000004 0.000014 0.000000 0.000000 0.000014 19 H 0.000090 0.000090 -0.000086 -0.000003 0.000001 -0.000086 20 C 0.006231 -0.036682 -0.030759 0.000967 0.002200 -0.029877 21 C -0.036682 0.006232 -0.029877 0.005205 -0.004543 -0.030759 22 H -0.000137 -0.005659 -0.000116 0.000018 -0.000009 0.003026 23 H -0.005659 -0.000137 0.003026 -0.000170 0.000506 -0.000116 13 14 15 16 17 18 1 C -0.036324 -0.025570 0.000024 -0.049855 0.000409 -0.000444 2 C 0.001132 0.001518 -0.049856 0.000024 0.000408 -0.000444 3 C -0.005205 0.003784 -0.036358 0.246264 -0.059575 0.003250 4 H 0.006534 -0.000230 0.002297 -0.041634 0.006306 0.000260 5 C 0.001436 0.000220 0.246264 -0.036357 -0.059575 0.003250 6 H -0.000441 0.000020 -0.041634 0.002297 0.006306 0.000260 7 H -0.000157 -0.000133 0.000431 -0.000065 -0.000365 -0.000004 8 H -0.001859 -0.002562 -0.000065 0.000431 -0.000365 -0.000004 9 C -0.032474 -0.030266 0.002811 0.000215 -0.000047 0.000014 10 H -0.008683 0.004278 0.000069 0.000001 -0.000008 0.000000 11 H 0.004278 -0.009860 -0.000061 0.000001 0.000002 0.000000 12 C 0.360621 0.367224 0.000215 0.002811 -0.000047 0.000014 13 H 0.605976 -0.036780 0.000001 0.000069 -0.000008 0.000000 14 H -0.036780 0.583376 0.000001 -0.000061 0.000002 0.000000 15 O 0.000001 0.000001 8.247655 -0.048668 0.264806 -0.034080 16 O 0.000069 -0.000061 -0.048668 8.247655 0.264805 -0.034080 17 C -0.000008 0.000002 0.264806 0.264805 4.639520 0.364974 18 H 0.000000 0.000000 -0.034080 -0.034080 0.364974 0.627426 19 H -0.000003 0.000001 -0.049629 -0.049629 0.358837 -0.069905 20 C 0.005205 -0.004543 -0.000937 0.005344 0.001171 0.000368 21 C 0.000968 0.002200 0.005343 -0.000937 0.001172 0.000368 22 H -0.000170 0.000506 -0.000027 0.000133 -0.000082 -0.000003 23 H 0.000018 -0.000009 0.000133 -0.000027 -0.000082 -0.000003 19 20 21 22 23 1 C 0.002647 0.360491 -0.045467 -0.042703 0.005445 2 C 0.002647 -0.045467 0.360492 0.005445 -0.042703 3 C 0.001237 -0.026693 -0.028433 0.002308 0.000063 4 H -0.000527 0.005960 0.000872 -0.000173 0.000019 5 C 0.001236 -0.028433 -0.026693 0.000063 0.002308 6 H -0.000527 0.000872 0.005960 0.000019 -0.000174 7 H 0.000090 0.006231 -0.036682 -0.000137 -0.005659 8 H 0.000090 -0.036682 0.006232 -0.005659 -0.000137 9 C -0.000086 -0.030759 -0.029877 -0.000116 0.003026 10 H -0.000003 0.000967 0.005205 0.000018 -0.000170 11 H 0.000001 0.002200 -0.004543 -0.000009 0.000506 12 C -0.000086 -0.029877 -0.030759 0.003026 -0.000116 13 H -0.000003 0.005205 0.000968 -0.000170 0.000018 14 H 0.000001 -0.004543 0.002200 0.000506 -0.000009 15 O -0.049629 -0.000937 0.005343 -0.000027 0.000133 16 O -0.049629 0.005344 -0.000937 0.000133 -0.000027 17 C 0.358837 0.001171 0.001172 -0.000082 -0.000082 18 H -0.069905 0.000368 0.000368 -0.000003 -0.000003 19 H 0.673716 0.001421 0.001421 0.000313 0.000313 20 C 0.001421 4.941696 0.664732 0.367826 -0.047094 21 C 0.001421 0.664732 4.941698 -0.047094 0.367826 22 H 0.000313 0.367826 -0.047094 0.592189 -0.006755 23 H 0.000313 -0.047094 0.367826 -0.006755 0.592189 Mulliken charges: 1 1 C -0.147971 2 C -0.147969 3 C 0.129723 4 H 0.133420 5 C 0.129724 6 H 0.133420 7 H 0.131876 8 H 0.131876 9 C -0.276464 10 H 0.135867 11 H 0.146884 12 C -0.276463 13 H 0.135867 14 H 0.146884 15 O -0.508737 16 O -0.508737 17 C 0.211436 18 H 0.138782 19 H 0.126422 20 C -0.114001 21 C -0.114004 22 H 0.131084 23 H 0.131084 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016096 2 C -0.016093 3 C 0.263143 5 C 0.263144 9 C 0.006287 12 C 0.006288 15 O -0.508737 16 O -0.508737 17 C 0.476640 20 C 0.017083 21 C 0.017080 Electronic spatial extent (au): = 1343.1022 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6761 Y= 0.0000 Z= 0.0876 Tot= 1.6783 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8820 YY= -66.7225 ZZ= -62.1815 XY= 0.0000 XZ= -1.9495 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9533 YY= -1.7939 ZZ= 2.7472 XY= 0.0000 XZ= -1.9495 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.3648 YYY= 0.0000 ZZZ= -1.2864 XYY= 6.8163 XXY= -0.0002 XXZ= 3.2836 XZZ= -5.0466 YZZ= 0.0000 YYZ= 1.6169 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -894.7272 YYYY= -445.5892 ZZZZ= -349.6648 XXXY= 0.0003 XXXZ= -5.4148 YYYX= -0.0003 YYYZ= -0.0003 ZZZX= 2.3099 ZZZY= 0.0001 XXYY= -250.0551 XXZZ= -222.8237 YYZZ= -128.5653 XXYZ= -0.0001 YYXZ= 0.8259 ZZXY= 0.0000 N-N= 6.749066030952D+02 E-N=-2.515053602561D+03 KE= 4.960197899102D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.147999 29.025982 2 O -19.147994 29.025870 3 O -10.270329 15.888441 4 O -10.237734 15.886680 5 O -10.237547 15.894772 6 O -10.192326 15.894562 7 O -10.192299 15.885562 8 O -10.188887 15.882878 9 O -10.188707 15.889438 10 O -10.182194 15.875088 11 O -10.181343 15.888673 12 O -1.078981 2.271053 13 O -0.988604 2.734650 14 O -0.863265 1.364131 15 O -0.751961 1.611621 16 O -0.750888 1.498656 17 O -0.742107 1.487913 18 O -0.639402 1.697288 19 O -0.613844 1.655334 20 O -0.594246 1.496185 21 O -0.592826 1.385391 22 O -0.528681 1.004306 23 O -0.499166 1.573274 24 O -0.497086 1.188448 25 O -0.482779 1.454990 26 O -0.463446 1.149581 27 O -0.438169 1.470990 28 O -0.425414 1.185445 29 O -0.410132 1.248008 30 O -0.400068 1.349289 31 O -0.392425 1.552857 32 O -0.380530 1.272469 33 O -0.377134 1.418268 34 O -0.348730 1.567524 35 O -0.344954 1.573754 36 O -0.325552 2.237658 37 O -0.309046 1.459827 38 O -0.302347 1.579803 39 O -0.261926 1.611718 40 O -0.257652 2.138190 41 O -0.232191 1.733329 42 V 0.017479 1.384854 43 V 0.076167 0.907104 44 V 0.097358 1.289663 45 V 0.116765 0.925706 46 V 0.126810 1.647602 47 V 0.139422 1.037302 48 V 0.145278 1.227174 49 V 0.145502 1.325879 50 V 0.161935 1.279561 51 V 0.163581 1.436690 52 V 0.165179 1.463055 53 V 0.184120 1.231065 54 V 0.185451 1.244197 55 V 0.195121 1.330674 56 V 0.206791 1.719399 57 V 0.211618 1.642924 58 V 0.224681 1.677999 59 V 0.228385 1.345078 60 V 0.238394 2.264056 61 V 0.239817 1.342404 62 V 0.256868 1.672050 63 V 0.284380 1.909041 64 V 0.316862 2.133910 65 V 0.344940 1.940809 66 V 0.412278 2.093898 67 V 0.414563 2.296975 68 V 0.482677 1.591819 69 V 0.507020 2.120434 70 V 0.527145 1.955512 71 V 0.535605 1.884046 72 V 0.540816 2.627075 73 V 0.559949 2.118354 74 V 0.564660 2.335472 75 V 0.581427 1.864770 76 V 0.596357 2.428475 77 V 0.607650 2.275409 78 V 0.616757 2.488659 79 V 0.637123 2.072688 80 V 0.638984 2.727345 81 V 0.655238 2.555946 82 V 0.686247 2.595824 83 V 0.686547 2.258285 84 V 0.708306 2.306621 85 V 0.730272 2.110520 86 V 0.752592 2.250258 87 V 0.794208 2.417578 88 V 0.802971 2.483217 89 V 0.817720 2.355972 90 V 0.825673 2.815808 91 V 0.838858 2.570343 92 V 0.841869 2.706100 93 V 0.854242 2.520097 94 V 0.856002 2.398633 95 V 0.857280 2.699799 96 V 0.876618 2.743627 97 V 0.888597 2.396610 98 V 0.889521 2.818881 99 V 0.899345 2.612474 100 V 0.919006 2.545528 101 V 0.931559 2.696924 102 V 0.948410 2.792891 103 V 0.962360 2.762704 104 V 0.964060 2.503809 105 V 0.977219 2.597684 106 V 1.008657 2.595996 107 V 1.070029 2.654924 108 V 1.107287 2.603989 109 V 1.108420 2.750727 110 V 1.147194 2.600259 111 V 1.178641 2.470429 112 V 1.195555 2.769950 113 V 1.215927 2.252811 114 V 1.272019 2.385703 115 V 1.284784 2.421380 116 V 1.300835 2.671100 117 V 1.385257 2.960386 118 V 1.393048 2.854333 119 V 1.479668 2.625845 120 V 1.495952 2.645274 121 V 1.503291 2.698873 122 V 1.566529 2.836085 123 V 1.618750 2.806132 124 V 1.636114 2.820368 125 V 1.681364 2.894353 126 V 1.707057 3.007469 127 V 1.707796 2.952854 128 V 1.712499 3.023197 129 V 1.746564 3.099277 130 V 1.749924 3.004535 131 V 1.761731 3.038205 132 V 1.798906 3.075303 133 V 1.834572 3.160340 134 V 1.851513 3.052945 135 V 1.865291 3.147654 136 V 1.878010 3.566721 137 V 1.928271 3.416713 138 V 1.957469 3.268109 139 V 1.959336 3.422164 140 V 1.999345 3.446738 141 V 2.013131 3.953170 142 V 2.026593 3.614530 143 V 2.043151 3.410904 144 V 2.045680 3.628024 145 V 2.059850 3.704407 146 V 2.110496 3.472662 147 V 2.117977 3.452149 148 V 2.137202 3.626187 149 V 2.218581 3.816713 150 V 2.222337 3.630762 151 V 2.245374 3.723615 152 V 2.250880 3.949795 153 V 2.281993 3.636189 154 V 2.285104 3.655346 155 V 2.310644 3.676041 156 V 2.364156 3.797176 157 V 2.417391 3.755026 158 V 2.420618 3.907057 159 V 2.446754 3.920701 160 V 2.454274 3.866008 161 V 2.483748 3.935955 162 V 2.494332 3.967369 163 V 2.546883 4.033963 164 V 2.589876 4.107126 165 V 2.630395 4.335016 166 V 2.667292 4.166558 167 V 2.674569 4.225303 168 V 2.696795 4.184027 169 V 2.699902 4.172460 170 V 2.702942 4.205304 171 V 2.743178 4.380234 172 V 2.819721 4.336352 173 V 2.843549 4.520582 174 V 2.878564 4.677290 175 V 2.888333 4.567233 176 V 2.937224 4.677349 177 V 2.970312 4.504375 178 V 3.145872 5.105304 179 V 4.028645 10.807883 180 V 4.182272 10.211184 181 V 4.203923 10.679322 182 V 4.275283 10.184666 183 V 4.293759 10.399059 184 V 4.418455 10.691580 185 V 4.422063 10.511380 186 V 4.564736 10.565202 187 V 4.570092 10.684300 188 V 4.723804 11.154768 189 V 4.981155 11.892827 Total kinetic energy from orbitals= 4.960197899102D+02 1|1| IMPERIAL COLLEGE-CHWS-279|FOpt|RB3LYP|6-31G(d)|C9H12O2|VHP115|17- Dec-2017|0||# opt=noeigen freq b3lyp/6-31g(d) geom=connectivity integr al=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,-0.7549 764583,1.2944873775,0.098118271|C,-0.7546682156,-1.2945891203,0.098622 5055|C,0.4082715662,0.7766956129,-0.7845492392|H,0.3072372467,1.187393 1532,-1.7967863873|C,0.4084439395,-0.7768852531,-0.784245685|H,0.30749 03949,-1.1880023191,-1.7963202015|H,-0.7352983905,-2.3877985492,0.1328 27646|H,-0.7358615812,2.3877147872,0.1318947668|C,-2.0643312044,-0.778 362449,-0.5670812929|H,-2.1346812761,-1.1690505148,-1.5902127813|H,-2. 9260561194,-1.1700811654,-0.0183618219|C,-2.0645159265,0.7776921804,-0 .5673856576|H,-2.134954041,1.1679618547,-1.5906707124|H,-2.926335579,1 .1694228626,-0.0188234473|O,1.6995722779,-1.143662728,-0.3052940459|O, 1.6993127289,1.1439476832,-0.3057248495|C,2.3227450115,0.0003162075,0. 2432810175|H,3.38045294,0.000380562,-0.0468787279|H,2.2322702075,0.000 513567,1.3393251771|C,-0.6421535705,0.6695886595,1.4693698274|C,-0.641 9923047,-0.6691270715,1.4696300854|H,-0.567444488,1.2782755325,2.36645 08636|H,-0.5671393979,-1.2774461199,2.3669485791||Version=EM64W-G09Rev D.01|State=1-A|HF=-500.5857097|RMSD=2.983e-009|RMSF=8.473e-006|Dipole= -0.6590477,-0.0000689,0.0408615|Quadrupole=-0.6803302,-1.3337034,2.014 0336,0.0003398,1.4758395,0.0008033|PG=C01 [X(C9H12O2)]||@ THE ENLIGHTENED ONE, BECAUSE HE SAW MANKIND DROWNING IN THE GREAT SEA OF BIRTH, DEATH, AND SORROW, LONGED TO SAVE THEM, FOR THIS HE WAS MOVED TO PITY. BECAUSE HE SAW MEN OF THE WORLD STRAYING IN FALSE PATHS, AND NONE TO GUIDE THEM, FOR THIS HE WAS MOVED TO PITY. .................. BECAUSE HE SAW THE MEN OF THE WORLD PLOUGHING THEIR FIELDS, SOWING THE SEED, TRAFFICKING, HUCKSTERING, BUYING, SELLING, AND AT THE END WINNOWING NOTHING BUT BITTERNESS, FOR THIS HE WAS MOVED TO PITY...... BUDAH'S PITY - UPSAKA SILA SUTRA Job cpu time: 0 days 1 hours 17 minutes 22.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Sun Dec 17 16:51:57 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 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; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\IRC calcs\endo\E2_endo_IRCTSE_vhp115.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.7549764583,1.2944873775,0.098118271 C,0,-0.7546682156,-1.2945891203,0.0986225055 C,0,0.4082715662,0.7766956129,-0.7845492392 H,0,0.3072372467,1.1873931532,-1.7967863873 C,0,0.4084439395,-0.7768852531,-0.784245685 H,0,0.3074903949,-1.1880023191,-1.7963202015 H,0,-0.7352983905,-2.3877985492,0.132827646 H,0,-0.7358615812,2.3877147872,0.1318947668 C,0,-2.0643312044,-0.778362449,-0.5670812929 H,0,-2.1346812761,-1.1690505148,-1.5902127813 H,0,-2.9260561194,-1.1700811654,-0.0183618219 C,0,-2.0645159265,0.7776921804,-0.5673856576 H,0,-2.134954041,1.1679618547,-1.5906707124 H,0,-2.926335579,1.1694228626,-0.0188234473 O,0,1.6995722779,-1.143662728,-0.3052940459 O,0,1.6993127289,1.1439476832,-0.3057248495 C,0,2.3227450115,0.0003162075,0.2432810175 H,0,3.38045294,0.000380562,-0.0468787279 H,0,2.2322702075,0.000513567,1.3393251771 C,0,-0.6421535705,0.6695886595,1.4693698274 C,0,-0.6419923047,-0.6691270715,1.4696300854 H,0,-0.567444488,1.2782755325,2.3664508636 H,0,-0.5671393979,-1.2774461199,2.3669485791 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.5493 calculate D2E/DX2 analytically ! ! R2 R(1,8) 1.0939 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.5572 calculate D2E/DX2 analytically ! ! R4 R(1,20) 1.5111 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.5493 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.0939 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.5572 calculate D2E/DX2 analytically ! ! R8 R(2,21) 1.5111 calculate D2E/DX2 analytically ! ! R9 R(3,4) 1.097 calculate D2E/DX2 analytically ! ! R10 R(3,5) 1.5536 calculate D2E/DX2 analytically ! ! R11 R(3,16) 1.4251 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.097 calculate D2E/DX2 analytically ! ! R13 R(5,15) 1.4251 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.0974 calculate D2E/DX2 analytically ! ! R15 R(9,11) 1.0941 calculate D2E/DX2 analytically ! ! R16 R(9,12) 1.5561 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.0974 calculate D2E/DX2 analytically ! ! R18 R(12,14) 1.0941 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.4135 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.4135 calculate D2E/DX2 analytically ! ! R21 R(17,18) 1.0968 calculate D2E/DX2 analytically ! ! R22 R(17,19) 1.0998 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.3387 calculate D2E/DX2 analytically ! ! R24 R(20,22) 1.0867 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.0867 calculate D2E/DX2 analytically ! ! A1 A(3,1,8) 109.7836 calculate D2E/DX2 analytically ! ! A2 A(3,1,12) 106.0818 calculate D2E/DX2 analytically ! ! A3 A(3,1,20) 108.8272 calculate D2E/DX2 analytically ! ! A4 A(8,1,12) 111.073 calculate D2E/DX2 analytically ! ! A5 A(8,1,20) 112.5782 calculate D2E/DX2 analytically ! ! A6 A(12,1,20) 108.2616 calculate D2E/DX2 analytically ! ! A7 A(5,2,7) 109.7834 calculate D2E/DX2 analytically ! ! A8 A(5,2,9) 106.0819 calculate D2E/DX2 analytically ! ! A9 A(5,2,21) 108.8277 calculate D2E/DX2 analytically ! ! A10 A(7,2,9) 111.0729 calculate D2E/DX2 analytically ! ! A11 A(7,2,21) 112.5781 calculate D2E/DX2 analytically ! ! A12 A(9,2,21) 108.2615 calculate D2E/DX2 analytically ! ! A13 A(1,3,4) 109.3544 calculate D2E/DX2 analytically ! ! A14 A(1,3,5) 109.5227 calculate D2E/DX2 analytically ! ! A15 A(1,3,16) 113.7432 calculate D2E/DX2 analytically ! ! A16 A(4,3,5) 111.997 calculate D2E/DX2 analytically ! ! A17 A(4,3,16) 107.2761 calculate D2E/DX2 analytically ! ! A18 A(5,3,16) 104.9238 calculate D2E/DX2 analytically ! ! A19 A(2,5,3) 109.5229 calculate D2E/DX2 analytically ! ! A20 A(2,5,6) 109.3542 calculate D2E/DX2 analytically ! ! A21 A(2,5,15) 113.7434 calculate D2E/DX2 analytically ! ! A22 A(3,5,6) 111.9971 calculate D2E/DX2 analytically ! ! A23 A(3,5,15) 104.9238 calculate D2E/DX2 analytically ! ! A24 A(6,5,15) 107.2759 calculate D2E/DX2 analytically ! ! A25 A(2,9,10) 109.5391 calculate D2E/DX2 analytically ! ! A26 A(2,9,11) 109.2269 calculate D2E/DX2 analytically ! ! A27 A(2,9,12) 109.3716 calculate D2E/DX2 analytically ! ! A28 A(10,9,11) 106.8348 calculate D2E/DX2 analytically ! ! A29 A(10,9,12) 110.843 calculate D2E/DX2 analytically ! ! A30 A(11,9,12) 110.979 calculate D2E/DX2 analytically ! ! A31 A(1,12,9) 109.3715 calculate D2E/DX2 analytically ! ! A32 A(1,12,13) 109.539 calculate D2E/DX2 analytically ! ! A33 A(1,12,14) 109.2271 calculate D2E/DX2 analytically ! ! A34 A(9,12,13) 110.8429 calculate D2E/DX2 analytically ! ! A35 A(9,12,14) 110.9791 calculate D2E/DX2 analytically ! ! A36 A(13,12,14) 106.8348 calculate D2E/DX2 analytically ! ! A37 A(5,15,17) 108.7575 calculate D2E/DX2 analytically ! ! A38 A(3,16,17) 108.7575 calculate D2E/DX2 analytically ! ! A39 A(15,17,16) 108.0364 calculate D2E/DX2 analytically ! ! A40 A(15,17,18) 108.8166 calculate D2E/DX2 analytically ! ! A41 A(15,17,19) 110.5276 calculate D2E/DX2 analytically ! ! A42 A(16,17,18) 108.8167 calculate D2E/DX2 analytically ! ! A43 A(16,17,19) 110.5275 calculate D2E/DX2 analytically ! ! A44 A(18,17,19) 110.0594 calculate D2E/DX2 analytically ! ! A45 A(1,20,21) 114.4382 calculate D2E/DX2 analytically ! ! A46 A(1,20,22) 121.5077 calculate D2E/DX2 analytically ! ! A47 A(21,20,22) 124.054 calculate D2E/DX2 analytically ! ! A48 A(2,21,20) 114.4384 calculate D2E/DX2 analytically ! ! A49 A(2,21,23) 121.5076 calculate D2E/DX2 analytically ! ! A50 A(20,21,23) 124.054 calculate D2E/DX2 analytically ! ! D1 D(8,1,3,4) -59.0787 calculate D2E/DX2 analytically ! ! D2 D(8,1,3,5) 177.8451 calculate D2E/DX2 analytically ! ! D3 D(8,1,3,16) 60.8141 calculate D2E/DX2 analytically ! ! D4 D(12,1,3,4) 61.012 calculate D2E/DX2 analytically ! ! D5 D(12,1,3,5) -62.0642 calculate D2E/DX2 analytically ! ! D6 D(12,1,3,16) -179.0952 calculate D2E/DX2 analytically ! ! D7 D(20,1,3,4) 177.2978 calculate D2E/DX2 analytically ! ! D8 D(20,1,3,5) 54.2216 calculate D2E/DX2 analytically ! ! D9 D(20,1,3,16) -62.8094 calculate D2E/DX2 analytically ! ! D10 D(3,1,12,9) 61.9638 calculate D2E/DX2 analytically ! ! D11 D(3,1,12,13) -59.7032 calculate D2E/DX2 analytically ! ! D12 D(3,1,12,14) -176.3978 calculate D2E/DX2 analytically ! ! D13 D(8,1,12,9) -178.7885 calculate D2E/DX2 analytically ! ! D14 D(8,1,12,13) 59.5445 calculate D2E/DX2 analytically ! ! D15 D(8,1,12,14) -57.1501 calculate D2E/DX2 analytically ! ! D16 D(20,1,12,9) -54.7029 calculate D2E/DX2 analytically ! ! D17 D(20,1,12,13) -176.3699 calculate D2E/DX2 analytically ! ! D18 D(20,1,12,14) 66.9354 calculate D2E/DX2 analytically ! ! D19 D(3,1,20,21) -57.1279 calculate D2E/DX2 analytically ! ! D20 D(3,1,20,22) 122.8101 calculate D2E/DX2 analytically ! ! D21 D(8,1,20,21) -179.0699 calculate D2E/DX2 analytically ! ! D22 D(8,1,20,22) 0.8681 calculate D2E/DX2 analytically ! ! D23 D(12,1,20,21) 57.7508 calculate D2E/DX2 analytically ! ! D24 D(12,1,20,22) -122.3113 calculate D2E/DX2 analytically ! ! D25 D(7,2,5,3) -177.8446 calculate D2E/DX2 analytically ! ! D26 D(7,2,5,6) 59.0791 calculate D2E/DX2 analytically ! ! D27 D(7,2,5,15) -60.8135 calculate D2E/DX2 analytically ! ! D28 D(9,2,5,3) 62.0649 calculate D2E/DX2 analytically ! ! D29 D(9,2,5,6) -61.0114 calculate D2E/DX2 analytically ! ! D30 D(9,2,5,15) 179.0961 calculate D2E/DX2 analytically ! ! D31 D(21,2,5,3) -54.221 calculate D2E/DX2 analytically ! ! D32 D(21,2,5,6) -177.2973 calculate D2E/DX2 analytically ! ! D33 D(21,2,5,15) 62.8101 calculate D2E/DX2 analytically ! ! D34 D(5,2,9,10) 59.7028 calculate D2E/DX2 analytically ! ! D35 D(5,2,9,11) 176.3975 calculate D2E/DX2 analytically ! ! D36 D(5,2,9,12) -61.9643 calculate D2E/DX2 analytically ! ! D37 D(7,2,9,10) -59.5445 calculate D2E/DX2 analytically ! ! D38 D(7,2,9,11) 57.1501 calculate D2E/DX2 analytically ! ! D39 D(7,2,9,12) 178.7883 calculate D2E/DX2 analytically ! ! D40 D(21,2,9,10) 176.3701 calculate D2E/DX2 analytically ! ! D41 D(21,2,9,11) -66.9353 calculate D2E/DX2 analytically ! ! D42 D(21,2,9,12) 54.7029 calculate D2E/DX2 analytically ! ! D43 D(5,2,21,20) 57.1285 calculate D2E/DX2 analytically ! ! D44 D(5,2,21,23) -122.8098 calculate D2E/DX2 analytically ! ! D45 D(7,2,21,20) 179.0704 calculate D2E/DX2 analytically ! ! D46 D(7,2,21,23) -0.8679 calculate D2E/DX2 analytically ! ! D47 D(9,2,21,20) -57.7505 calculate D2E/DX2 analytically ! ! D48 D(9,2,21,23) 122.3112 calculate D2E/DX2 analytically ! ! D49 D(1,3,5,2) -0.0004 calculate D2E/DX2 analytically ! ! D50 D(1,3,5,6) 121.4971 calculate D2E/DX2 analytically ! ! D51 D(1,3,5,15) -122.454 calculate D2E/DX2 analytically ! ! D52 D(4,3,5,2) -121.4982 calculate D2E/DX2 analytically ! ! D53 D(4,3,5,6) -0.0006 calculate D2E/DX2 analytically ! ! D54 D(4,3,5,15) 116.0483 calculate D2E/DX2 analytically ! ! D55 D(16,3,5,2) 122.4528 calculate D2E/DX2 analytically ! ! D56 D(16,3,5,6) -116.0496 calculate D2E/DX2 analytically ! ! D57 D(16,3,5,15) -0.0007 calculate D2E/DX2 analytically ! ! D58 D(1,3,16,17) 106.8197 calculate D2E/DX2 analytically ! ! D59 D(4,3,16,17) -132.1184 calculate D2E/DX2 analytically ! ! D60 D(5,3,16,17) -12.8541 calculate D2E/DX2 analytically ! ! D61 D(2,5,15,17) -106.8188 calculate D2E/DX2 analytically ! ! D62 D(3,5,15,17) 12.8553 calculate D2E/DX2 analytically ! ! D63 D(6,5,15,17) 132.1196 calculate D2E/DX2 analytically ! ! D64 D(2,9,12,1) -0.0001 calculate D2E/DX2 analytically ! ! D65 D(2,9,12,13) 120.8773 calculate D2E/DX2 analytically ! ! D66 D(2,9,12,14) -120.5757 calculate D2E/DX2 analytically ! ! D67 D(10,9,12,1) -120.8777 calculate D2E/DX2 analytically ! ! D68 D(10,9,12,13) -0.0003 calculate D2E/DX2 analytically ! ! D69 D(10,9,12,14) 118.5467 calculate D2E/DX2 analytically ! ! D70 D(11,9,12,1) 120.5753 calculate D2E/DX2 analytically ! ! D71 D(11,9,12,13) -118.5472 calculate D2E/DX2 analytically ! ! D72 D(11,9,12,14) -0.0002 calculate D2E/DX2 analytically ! ! D73 D(5,15,17,16) -21.4631 calculate D2E/DX2 analytically ! ! D74 D(5,15,17,18) -139.4532 calculate D2E/DX2 analytically ! ! D75 D(5,15,17,19) 99.5816 calculate D2E/DX2 analytically ! ! D76 D(3,16,17,15) 21.4626 calculate D2E/DX2 analytically ! ! D77 D(3,16,17,18) 139.4526 calculate D2E/DX2 analytically ! ! D78 D(3,16,17,19) -99.5822 calculate D2E/DX2 analytically ! ! D79 D(1,20,21,2) -0.0002 calculate D2E/DX2 analytically ! ! D80 D(1,20,21,23) 179.9364 calculate D2E/DX2 analytically ! ! D81 D(22,20,21,2) -179.9363 calculate D2E/DX2 analytically ! ! D82 D(22,20,21,23) 0.0002 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.754976 1.294487 0.098118 2 6 0 -0.754668 -1.294589 0.098623 3 6 0 0.408272 0.776696 -0.784549 4 1 0 0.307237 1.187393 -1.796786 5 6 0 0.408444 -0.776885 -0.784246 6 1 0 0.307490 -1.188002 -1.796320 7 1 0 -0.735298 -2.387799 0.132828 8 1 0 -0.735862 2.387715 0.131895 9 6 0 -2.064331 -0.778362 -0.567081 10 1 0 -2.134681 -1.169051 -1.590213 11 1 0 -2.926056 -1.170081 -0.018362 12 6 0 -2.064516 0.777692 -0.567386 13 1 0 -2.134954 1.167962 -1.590671 14 1 0 -2.926336 1.169423 -0.018823 15 8 0 1.699572 -1.143663 -0.305294 16 8 0 1.699313 1.143948 -0.305725 17 6 0 2.322745 0.000316 0.243281 18 1 0 3.380453 0.000381 -0.046879 19 1 0 2.232270 0.000514 1.339325 20 6 0 -0.642154 0.669589 1.469370 21 6 0 -0.641992 -0.669127 1.469630 22 1 0 -0.567444 1.278276 2.366451 23 1 0 -0.567139 -1.277446 2.366949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.589077 0.000000 3 C 1.549308 2.534293 0.000000 4 H 2.174955 3.298553 1.097044 0.000000 5 C 2.534304 1.549291 1.553581 2.212210 0.000000 6 H 3.298558 2.174937 2.212210 2.375396 1.097043 7 H 3.682502 1.093916 3.487600 4.194316 2.178121 8 H 1.093916 3.682502 2.178140 2.499728 3.487613 9 C 2.540395 1.557199 2.929038 3.316731 2.482293 10 H 3.289843 2.184573 3.301762 3.399774 2.696454 11 H 3.286526 2.178098 3.936334 4.378889 3.443845 12 C 1.557198 2.540397 2.482305 2.702683 2.929039 13 H 2.184572 3.289842 2.696464 2.450951 3.301761 14 H 2.178099 3.286531 3.443861 3.690185 3.936336 15 O 3.483120 2.491831 2.363243 3.097897 1.425108 16 O 2.491844 3.483099 1.425108 2.040350 2.363244 17 C 3.341904 3.341882 2.307468 3.103756 2.307467 18 H 4.335610 4.335590 3.159222 3.730393 3.159223 19 H 3.484050 3.484026 2.905215 3.866475 2.905210 20 C 1.511145 2.397833 2.488979 3.440529 2.876600 21 C 2.397831 1.511145 2.876592 3.875201 2.488973 22 H 2.276129 3.434782 3.336526 4.255100 3.886249 23 H 3.434780 2.276129 3.886240 4.916976 3.336518 6 7 8 9 10 6 H 0.000000 7 H 2.499706 0.000000 8 H 4.194323 4.775513 0.000000 9 C 2.702660 2.201473 3.503918 0.000000 10 H 2.450927 2.532289 4.192008 1.097444 0.000000 11 H 3.690160 2.510998 4.180603 1.094124 1.759827 12 C 3.316723 3.503919 2.201474 1.556055 2.200206 13 H 3.399764 4.192006 2.532289 2.200205 2.337012 14 H 4.378879 4.180606 2.511001 2.199433 2.926506 15 O 2.040347 2.769191 4.311972 3.790639 4.043904 16 O 3.097908 4.311947 2.769213 4.234218 4.658259 17 C 3.103760 3.881613 3.881643 4.528738 4.959614 18 H 3.730402 4.761838 4.761866 5.524738 5.845182 19 H 3.866474 3.995765 3.995801 4.764642 5.387053 20 C 3.875203 3.338059 2.179353 2.875115 3.869015 21 C 3.440520 2.179353 3.338058 2.486599 3.441029 22 H 4.916981 4.296201 2.500492 3.882788 4.909259 23 H 4.255089 2.500491 4.296200 3.331546 4.257706 11 12 13 14 15 11 H 0.000000 12 C 2.199432 0.000000 13 H 2.926507 1.097444 0.000000 14 H 2.339504 1.094124 1.759827 0.000000 15 O 4.634594 4.234224 4.658261 5.179909 0.000000 16 O 5.179898 3.790648 4.043917 4.634607 2.287610 17 C 5.384069 4.528747 4.959623 5.384084 1.413494 18 H 6.414269 5.524747 5.845191 6.414283 2.049628 19 H 5.460946 4.764654 5.387064 5.460964 2.073084 20 C 3.288456 2.486599 3.441029 2.771649 3.452679 21 C 2.771646 2.875116 3.869014 3.288462 2.976317 22 H 4.152690 3.331547 4.257707 3.356449 4.259504 23 H 3.356445 3.882789 4.909258 4.152696 3.506674 16 17 18 19 20 16 O 0.000000 17 C 1.413495 0.000000 18 H 2.049629 1.096786 0.000000 19 H 2.073083 1.099772 1.799968 0.000000 20 C 2.976313 3.277475 4.350657 2.954130 0.000000 21 C 3.452656 3.277461 4.350644 2.954113 1.338716 22 H 3.506673 3.807128 4.800320 3.244390 1.086663 23 H 4.259476 3.807108 4.800301 3.244362 2.145278 21 22 23 21 C 0.000000 22 H 2.145279 0.000000 23 H 1.086663 2.555722 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 0.731425 -1.294541 0.107768 2 6 0 0.731400 1.294536 0.107801 3 6 0 -0.440287 -0.776783 -0.763652 4 1 0 -0.349136 -1.187675 -1.776748 5 6 0 -0.440290 0.776798 -0.763631 6 1 0 -0.349129 1.187720 -1.776714 7 1 0 0.712480 2.387754 0.141993 8 1 0 0.712522 -2.387760 0.141929 9 6 0 2.034478 0.778045 -0.570500 10 1 0 2.094927 1.168539 -1.594338 11 1 0 2.901535 1.169770 -0.030250 12 6 0 2.034493 -0.778009 -0.570521 13 1 0 2.094945 -1.168473 -1.594371 14 1 0 2.901559 -1.169734 -0.030286 15 8 0 -1.726665 1.143804 -0.272226 16 8 0 -1.726655 -1.143807 -0.272241 17 6 0 -2.344602 -0.000007 0.282586 18 1 0 -3.405079 -0.000009 0.002716 19 1 0 -2.243483 -0.000015 1.377700 20 6 0 0.631996 -0.669380 1.479936 21 6 0 0.631981 0.669336 1.479953 22 1 0 0.565940 -1.277895 2.377812 23 1 0 0.565914 1.277826 2.377845 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0407503 1.1622860 1.0592424 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.382193441530 -2.446327052067 0.203651953821 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 1.382193441530 -2.446327052067 0.203651953821 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 1.382193441530 -2.446327052067 0.203651953821 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.382193441530 -2.446327052067 0.203651953821 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.382145065148 2.446318592724 0.203714504739 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 1.382145065148 2.446318592724 0.203714504739 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 1.382145065148 2.446318592724 0.203714504739 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.382145065148 2.446318592724 0.203714504739 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -0.832022445351 -1.467906429966 -1.443092957854 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -0.832022445351 -1.467906429966 -1.443092957854 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -0.832022445351 -1.467906429966 -1.443092957854 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -0.832022445351 -1.467906429966 -1.443092957854 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 -0.659770618447 -2.244381372612 -3.357566360285 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 14 S 1 bf 47 - 47 -0.659770618447 -2.244381372612 -3.357566360285 0.1612777588D+00 0.1000000000D+01 Atom C5 Shell 15 S 6 bf 48 - 48 -0.832027668176 1.467936005962 -1.443053789636 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 16 SP 3 bf 49 - 52 -0.832027668176 1.467936005962 -1.443053789636 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 17 SP 1 bf 53 - 56 -0.832027668176 1.467936005962 -1.443053789636 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 18 D 1 bf 57 - 62 -0.832027668176 1.467936005962 -1.443053789636 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -0.659758900210 2.244465638827 -3.357502776574 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 -0.659758900210 2.244465638827 -3.357502776574 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 1.346392686633 4.512200732517 0.268327104624 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 1.346392686633 4.512200732517 0.268327104624 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 1.346471738679 -4.512211851004 0.268206488451 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 1.346471738679 -4.512211851004 0.268206488451 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 25 S 6 bf 69 - 69 3.844606700970 1.470292671158 -1.078088668751 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 3.844606700970 1.470292671158 -1.078088668751 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 3.844606700970 1.470292671158 -1.078088668751 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 28 D 1 bf 78 - 83 3.844606700970 1.470292671158 -1.078088668751 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 84 - 84 3.958838885807 2.208219591185 -3.012862417591 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 3.958838885807 2.208219591185 -3.012862417591 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 31 S 3 bf 86 - 86 5.483106980246 2.210544970205 -0.057163546148 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 5.483106980246 2.210544970205 -0.057163546148 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 33 S 6 bf 88 - 88 3.844634742003 -1.470224502809 -1.078128739131 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 3.844634742003 -1.470224502809 -1.078128739131 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 3.844634742003 -1.470224502809 -1.078128739131 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 36 D 1 bf 97 - 102 3.844634742003 -1.470224502809 -1.078128739131 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 3.958872168172 -2.208093870618 -3.012924045225 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 3.958872168172 -2.208093870618 -3.012924045225 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 5.483152340106 -2.210477046382 -0.057231415229 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 5.483152340106 -2.210477046382 -0.057231415229 0.1612777588D+00 0.1000000000D+01 Atom O15 Shell 41 S 6 bf 107 - 107 -3.262924318442 2.161475809339 -0.514432943177 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O15 Shell 42 SP 3 bf 108 - 111 -3.262924318442 2.161475809339 -0.514432943177 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O15 Shell 43 SP 1 bf 112 - 115 -3.262924318442 2.161475809339 -0.514432943177 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O15 Shell 44 D 1 bf 116 - 121 -3.262924318442 2.161475809339 -0.514432943177 0.8000000000D+00 0.1000000000D+01 Atom O16 Shell 45 S 6 bf 122 - 122 -3.262905497055 -2.161481470832 -0.514460162360 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O16 Shell 46 SP 3 bf 123 - 126 -3.262905497055 -2.161481470832 -0.514460162360 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O16 Shell 47 SP 1 bf 127 - 130 -3.262905497055 -2.161481470832 -0.514460162360 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O16 Shell 48 D 1 bf 131 - 136 -3.262905497055 -2.161481470832 -0.514460162360 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 49 S 6 bf 137 - 137 -4.430655448984 -0.000013878467 0.534011077694 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 50 SP 3 bf 138 - 141 -4.430655448984 -0.000013878467 0.534011077694 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 51 SP 1 bf 142 - 145 -4.430655448984 -0.000013878467 0.534011077694 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 52 D 1 bf 146 - 151 -4.430655448984 -0.000013878467 0.534011077694 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 53 S 3 bf 152 - 152 -6.434666323281 -0.000017367714 0.005132367759 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 54 S 1 bf 153 - 153 -6.434666323281 -0.000017367714 0.005132367759 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 55 S 3 bf 154 - 154 -4.239569286875 -0.000028376907 2.603475687240 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 56 S 1 bf 155 - 155 -4.239569286875 -0.000028376907 2.603475687240 0.1612777588D+00 0.1000000000D+01 Atom C20 Shell 57 S 6 bf 156 - 156 1.194299868734 -1.264944605047 2.796674535564 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C20 Shell 58 SP 3 bf 157 - 160 1.194299868734 -1.264944605047 2.796674535564 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C20 Shell 59 SP 1 bf 161 - 164 1.194299868734 -1.264944605047 2.796674535564 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C20 Shell 60 D 1 bf 165 - 170 1.194299868734 -1.264944605047 2.796674535564 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 1.194271284811 1.264861562193 2.796706038055 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 1.194271284811 1.264861562193 2.796706038055 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 1.194271284811 1.264861562193 2.796706038055 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 1.194271284811 1.264861562193 2.796706038055 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 1.069472454553 -2.414872029015 4.493414156782 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 1.069472454553 -2.414872029015 4.493414156782 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 1.069423154485 2.414742091371 4.493475873491 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 1.069423154485 2.414742091371 4.493475873491 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 674.9066030952 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= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\IRC calcs\endo\E2_endo_IRCTSE_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.585709656 A.U. after 1 cycles NFock= 1 Conv=0.15D-08 -V/T= 2.0092 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= 7.50D+01 3.70D+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= 1.39D+01 7.78D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.26D-01 5.76D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 3.89D-04 2.18D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 5.61D-07 9.31D-05. 50 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.19D-10 2.61D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.36D-13 8.58D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 2.66D-16 2.00D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 400 with 72 vectors. Isotropic polarizability for W= 0.000000 88.00 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 -- -19.14800 -19.14799 -10.27033 -10.23773 -10.23755 Alpha occ. eigenvalues -- -10.19233 -10.19230 -10.18889 -10.18871 -10.18219 Alpha occ. eigenvalues -- -10.18134 -1.07898 -0.98860 -0.86327 -0.75196 Alpha occ. eigenvalues -- -0.75089 -0.74211 -0.63940 -0.61384 -0.59425 Alpha occ. eigenvalues -- -0.59283 -0.52868 -0.49917 -0.49709 -0.48278 Alpha occ. eigenvalues -- -0.46345 -0.43817 -0.42541 -0.41013 -0.40007 Alpha occ. eigenvalues -- -0.39243 -0.38053 -0.37713 -0.34873 -0.34495 Alpha occ. eigenvalues -- -0.32555 -0.30905 -0.30235 -0.26193 -0.25765 Alpha occ. eigenvalues -- -0.23219 Alpha virt. eigenvalues -- 0.01748 0.07617 0.09736 0.11676 0.12681 Alpha virt. eigenvalues -- 0.13942 0.14528 0.14550 0.16194 0.16358 Alpha virt. eigenvalues -- 0.16518 0.18412 0.18545 0.19512 0.20679 Alpha virt. eigenvalues -- 0.21162 0.22468 0.22838 0.23839 0.23982 Alpha virt. eigenvalues -- 0.25687 0.28438 0.31686 0.34494 0.41228 Alpha virt. eigenvalues -- 0.41456 0.48268 0.50702 0.52715 0.53561 Alpha virt. eigenvalues -- 0.54082 0.55995 0.56466 0.58143 0.59636 Alpha virt. eigenvalues -- 0.60765 0.61676 0.63712 0.63898 0.65524 Alpha virt. eigenvalues -- 0.68625 0.68655 0.70831 0.73027 0.75259 Alpha virt. eigenvalues -- 0.79421 0.80297 0.81772 0.82567 0.83886 Alpha virt. eigenvalues -- 0.84187 0.85424 0.85600 0.85728 0.87662 Alpha virt. eigenvalues -- 0.88860 0.88952 0.89934 0.91901 0.93156 Alpha virt. eigenvalues -- 0.94841 0.96236 0.96406 0.97722 1.00866 Alpha virt. eigenvalues -- 1.07003 1.10729 1.10842 1.14719 1.17864 Alpha virt. eigenvalues -- 1.19555 1.21593 1.27202 1.28478 1.30083 Alpha virt. eigenvalues -- 1.38526 1.39305 1.47967 1.49595 1.50329 Alpha virt. eigenvalues -- 1.56653 1.61875 1.63611 1.68136 1.70706 Alpha virt. eigenvalues -- 1.70780 1.71250 1.74656 1.74992 1.76173 Alpha virt. eigenvalues -- 1.79891 1.83457 1.85151 1.86529 1.87801 Alpha virt. eigenvalues -- 1.92827 1.95747 1.95934 1.99935 2.01313 Alpha virt. eigenvalues -- 2.02659 2.04315 2.04568 2.05985 2.11050 Alpha virt. eigenvalues -- 2.11798 2.13720 2.21858 2.22234 2.24537 Alpha virt. eigenvalues -- 2.25088 2.28199 2.28510 2.31064 2.36416 Alpha virt. eigenvalues -- 2.41739 2.42062 2.44675 2.45427 2.48375 Alpha virt. eigenvalues -- 2.49433 2.54688 2.58988 2.63039 2.66729 Alpha virt. eigenvalues -- 2.67457 2.69679 2.69990 2.70294 2.74318 Alpha virt. eigenvalues -- 2.81972 2.84355 2.87856 2.88833 2.93722 Alpha virt. eigenvalues -- 2.97031 3.14587 4.02864 4.18227 4.20392 Alpha virt. eigenvalues -- 4.27528 4.29376 4.41845 4.42206 4.56474 Alpha virt. eigenvalues -- 4.57009 4.72380 4.98115 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14800 -19.14799 -10.27033 -10.23773 -10.23755 1 1 C 1S 0.00001 0.00001 0.00004 0.00138 -0.00136 2 2S 0.00005 0.00006 0.00017 -0.00022 0.00041 3 2PX -0.00004 -0.00005 0.00002 0.00008 0.00020 4 2PY 0.00002 0.00001 0.00003 -0.00004 0.00002 5 2PZ 0.00001 0.00001 0.00001 -0.00002 0.00029 6 3S 0.00011 -0.00001 -0.00110 0.00328 -0.00560 7 3PX 0.00018 0.00030 0.00020 -0.00183 0.00267 8 3PY -0.00005 -0.00016 -0.00067 0.00047 -0.00144 9 3PZ -0.00006 -0.00027 -0.00051 -0.00050 0.00020 10 4XX 0.00003 0.00000 0.00000 -0.00021 0.00014 11 4YY 0.00003 0.00001 0.00001 -0.00011 0.00020 12 4ZZ 0.00001 0.00002 0.00003 -0.00024 0.00024 13 4XY 0.00002 0.00003 0.00004 -0.00002 0.00007 14 4XZ -0.00002 0.00000 0.00003 -0.00006 0.00006 15 4YZ 0.00000 -0.00001 -0.00003 0.00003 -0.00002 16 2 C 1S -0.00001 0.00001 0.00004 0.00137 0.00137 17 2S -0.00005 0.00006 0.00017 -0.00021 -0.00041 18 2PX 0.00004 -0.00005 0.00002 0.00008 -0.00020 19 2PY 0.00002 -0.00001 -0.00003 0.00004 0.00002 20 2PZ -0.00001 0.00001 0.00001 -0.00002 -0.00029 21 3S -0.00011 -0.00001 -0.00110 0.00325 0.00561 22 3PX -0.00018 0.00030 0.00020 -0.00182 -0.00268 23 3PY -0.00005 0.00016 0.00067 -0.00046 -0.00144 24 3PZ 0.00006 -0.00027 -0.00051 -0.00050 -0.00020 25 4XX -0.00003 0.00000 0.00000 -0.00021 -0.00014 26 4YY -0.00003 0.00001 0.00001 -0.00011 -0.00020 27 4ZZ -0.00001 0.00002 0.00003 -0.00024 -0.00024 28 4XY 0.00002 -0.00003 -0.00004 0.00002 0.00007 29 4XZ 0.00002 0.00000 0.00003 -0.00006 -0.00006 30 4YZ 0.00000 0.00001 0.00003 -0.00003 -0.00002 31 3 C 1S 0.00001 -0.00001 -0.00018 0.70382 -0.70096 32 2S 0.00011 0.00017 -0.00039 0.03522 -0.03637 33 2PX -0.00026 -0.00020 -0.00001 -0.00042 0.00029 34 2PY -0.00009 -0.00010 -0.00016 0.00008 0.00005 35 2PZ 0.00011 0.00007 -0.00002 0.00038 -0.00042 36 3S -0.00157 -0.00120 0.00121 -0.01059 0.02514 37 3PX 0.00142 0.00074 -0.00080 -0.00035 0.00035 38 3PY 0.00030 0.00041 0.00052 0.00066 0.00479 39 3PZ -0.00047 -0.00007 0.00087 -0.00145 0.00404 40 4XX 0.00018 0.00011 0.00012 -0.00613 0.00581 41 4YY 0.00010 0.00000 -0.00007 -0.00644 0.00581 42 4ZZ 0.00004 0.00001 -0.00007 -0.00611 0.00572 43 4XY 0.00006 0.00007 -0.00004 0.00006 0.00001 44 4XZ -0.00005 -0.00004 -0.00014 -0.00009 0.00008 45 4YZ -0.00002 -0.00004 0.00001 0.00010 0.00002 46 4 H 1S 0.00005 0.00008 0.00006 -0.00019 -0.00019 47 2S -0.00002 0.00010 0.00025 0.00155 -0.00120 48 5 C 1S -0.00001 -0.00001 -0.00018 0.70061 0.70416 49 2S -0.00011 0.00017 -0.00039 0.03505 0.03653 50 2PX 0.00026 -0.00020 -0.00001 -0.00041 -0.00029 51 2PY -0.00009 0.00010 0.00016 -0.00008 0.00005 52 2PZ -0.00011 0.00007 -0.00002 0.00037 0.00042 53 3S 0.00157 -0.00120 0.00121 -0.01047 -0.02518 54 3PX -0.00142 0.00074 -0.00080 -0.00035 -0.00035 55 3PY 0.00030 -0.00041 -0.00052 -0.00068 0.00479 56 3PZ 0.00047 -0.00007 0.00087 -0.00143 -0.00405 57 4XX -0.00018 0.00011 0.00012 -0.00610 -0.00584 58 4YY -0.00010 0.00000 -0.00007 -0.00642 -0.00584 59 4ZZ -0.00004 0.00001 -0.00007 -0.00608 -0.00575 60 4XY 0.00006 -0.00007 0.00004 -0.00006 0.00001 61 4XZ 0.00005 -0.00004 -0.00014 -0.00009 -0.00008 62 4YZ -0.00002 0.00004 -0.00001 -0.00010 0.00002 63 6 H 1S -0.00005 0.00008 0.00006 -0.00019 0.00019 64 2S 0.00002 0.00010 0.00025 0.00154 0.00121 65 7 H 1S -0.00001 0.00001 0.00001 -0.00016 -0.00014 66 2S 0.00003 -0.00006 -0.00021 0.00006 -0.00002 67 8 H 1S 0.00001 0.00001 0.00001 -0.00016 0.00014 68 2S -0.00003 -0.00006 -0.00021 0.00006 0.00002 69 9 C 1S -0.00002 0.00002 -0.00002 -0.00007 -0.00009 70 2S -0.00011 0.00010 -0.00006 -0.00018 -0.00024 71 2PX 0.00003 -0.00003 0.00001 0.00010 0.00014 72 2PY -0.00001 -0.00002 0.00003 0.00002 -0.00004 73 2PZ 0.00002 -0.00001 0.00004 0.00008 0.00003 74 3S 0.00066 -0.00048 0.00016 0.00054 0.00079 75 3PX -0.00045 0.00027 -0.00025 -0.00044 -0.00097 76 3PY -0.00012 -0.00007 -0.00014 0.00009 0.00025 77 3PZ -0.00013 0.00002 -0.00002 -0.00038 -0.00078 78 4XX -0.00001 0.00001 0.00002 0.00001 0.00000 79 4YY -0.00003 0.00004 -0.00003 -0.00006 -0.00009 80 4ZZ -0.00003 0.00005 -0.00001 -0.00006 -0.00009 81 4XY 0.00000 0.00002 0.00001 -0.00002 0.00004 82 4XZ -0.00001 0.00000 -0.00002 0.00003 0.00005 83 4YZ 0.00000 0.00000 -0.00001 0.00002 0.00005 84 10 H 1S -0.00006 0.00004 -0.00003 -0.00005 -0.00012 85 2S -0.00004 0.00003 0.00001 -0.00041 -0.00053 86 11 H 1S 0.00001 0.00001 0.00002 0.00000 0.00003 87 2S 0.00014 -0.00006 0.00011 0.00041 0.00062 88 12 C 1S 0.00002 0.00002 -0.00002 -0.00007 0.00008 89 2S 0.00011 0.00010 -0.00006 -0.00018 0.00024 90 2PX -0.00003 -0.00003 0.00001 0.00010 -0.00014 91 2PY -0.00001 0.00002 -0.00003 -0.00002 -0.00004 92 2PZ -0.00002 -0.00001 0.00004 0.00008 -0.00003 93 3S -0.00066 -0.00048 0.00016 0.00055 -0.00079 94 3PX 0.00045 0.00027 -0.00025 -0.00044 0.00097 95 3PY -0.00012 0.00007 0.00014 -0.00010 0.00025 96 3PZ 0.00013 0.00002 -0.00002 -0.00038 0.00078 97 4XX 0.00001 0.00001 0.00002 0.00001 0.00000 98 4YY 0.00003 0.00004 -0.00003 -0.00006 0.00009 99 4ZZ 0.00003 0.00005 -0.00001 -0.00006 0.00009 100 4XY 0.00000 -0.00002 -0.00001 0.00002 0.00004 101 4XZ 0.00001 0.00000 -0.00002 0.00003 -0.00005 102 4YZ 0.00000 0.00000 0.00001 -0.00002 0.00005 103 13 H 1S 0.00006 0.00004 -0.00003 -0.00005 0.00012 104 2S 0.00004 0.00003 0.00001 -0.00041 0.00053 105 14 H 1S -0.00001 0.00001 0.00002 0.00000 -0.00003 106 2S -0.00014 -0.00006 0.00011 0.00041 -0.00062 107 15 O 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0.01097 12 4ZZ -0.00379 13 4XY 0.00546 14 4XZ 0.01077 15 4YZ 0.00647 16 2 C 1S 1.99291 17 2S 0.68140 18 2PX 0.68372 19 2PY 0.72318 20 2PZ 0.69254 21 3S 0.58887 22 3PX 0.23182 23 3PY 0.29442 24 3PZ 0.23493 25 4XX -0.00571 26 4YY 0.01097 27 4ZZ -0.00379 28 4XY 0.00546 29 4XZ 0.01077 30 4YZ 0.00647 31 3 C 1S 1.99261 32 2S 0.69757 33 2PX 0.60431 34 2PY 0.70770 35 2PZ 0.71348 36 3S 0.48198 37 3PX 0.13260 38 3PY 0.23484 39 3PZ 0.25931 40 4XX 0.00636 41 4YY -0.00086 42 4ZZ 0.00668 43 4XY 0.01077 44 4XZ 0.01509 45 4YZ 0.00783 46 4 H 1S 0.53916 47 2S 0.32742 48 5 C 1S 1.99261 49 2S 0.69757 50 2PX 0.60431 51 2PY 0.70770 52 2PZ 0.71348 53 3S 0.48197 54 3PX 0.13260 55 3PY 0.23484 56 3PZ 0.25931 57 4XX 0.00636 58 4YY -0.00086 59 4ZZ 0.00668 60 4XY 0.01077 61 4XZ 0.01509 62 4YZ 0.00783 63 6 H 1S 0.53916 64 2S 0.32742 65 7 H 1S 0.53454 66 2S 0.33359 67 8 H 1S 0.53454 68 2S 0.33359 69 9 C 1S 1.99223 70 2S 0.68010 71 2PX 0.69712 72 2PY 0.68296 73 2PZ 0.71300 74 3S 0.59657 75 3PX 0.29639 76 3PY 0.27494 77 3PZ 0.31779 78 4XX 0.00155 79 4YY -0.00243 80 4ZZ 0.00533 81 4XY 0.00710 82 4XZ 0.00687 83 4YZ 0.00696 84 10 H 1S 0.53121 85 2S 0.33293 86 11 H 1S 0.53092 87 2S 0.32220 88 12 C 1S 1.99223 89 2S 0.68010 90 2PX 0.69712 91 2PY 0.68296 92 2PZ 0.71300 93 3S 0.59657 94 3PX 0.29639 95 3PY 0.27494 96 3PZ 0.31779 97 4XX 0.00155 98 4YY -0.00243 99 4ZZ 0.00533 100 4XY 0.00710 101 4XZ 0.00687 102 4YZ 0.00695 103 13 H 1S 0.53121 104 2S 0.33293 105 14 H 1S 0.53092 106 2S 0.32220 107 15 O 1S 1.99232 108 2S 0.89335 109 2PX 0.87744 110 2PY 0.96183 111 2PZ 1.07859 112 3S 1.01988 113 3PX 0.47570 114 3PY 0.56538 115 3PZ 0.63510 116 4XX 0.00631 117 4YY -0.00268 118 4ZZ -0.01087 119 4XY 0.00775 120 4XZ 0.00335 121 4YZ 0.00528 122 16 O 1S 1.99232 123 2S 0.89335 124 2PX 0.87744 125 2PY 0.96183 126 2PZ 1.07859 127 3S 1.01988 128 3PX 0.47570 129 3PY 0.56538 130 3PZ 0.63510 131 4XX 0.00631 132 4YY -0.00268 133 4ZZ -0.01087 134 4XY 0.00775 135 4XZ 0.00335 136 4YZ 0.00528 137 17 C 1S 1.99195 138 2S 0.70944 139 2PX 0.71838 140 2PY 0.53875 141 2PZ 0.73217 142 3S 0.44128 143 3PX 0.23050 144 3PY 0.10517 145 3PZ 0.24307 146 4XX 0.01303 147 4YY 0.00461 148 4ZZ 0.01384 149 4XY 0.01905 150 4XZ 0.00722 151 4YZ 0.02011 152 18 H 1S 0.54208 153 2S 0.31914 154 19 H 1S 0.54247 155 2S 0.33111 156 20 C 1S 1.99210 157 2S 0.70555 158 2PX 0.57245 159 2PY 0.76838 160 2PZ 0.71948 161 3S 0.52505 162 3PX 0.42255 163 3PY 0.19648 164 3PZ 0.20273 165 4XX -0.02404 166 4YY 0.00293 167 4ZZ 0.00778 168 4XY 0.00574 169 4XZ 0.00253 170 4YZ 0.01428 171 21 C 1S 1.99210 172 2S 0.70555 173 2PX 0.57245 174 2PY 0.76838 175 2PZ 0.71948 176 3S 0.52505 177 3PX 0.42255 178 3PY 0.19648 179 3PZ 0.20273 180 4XX -0.02404 181 4YY 0.00293 182 4ZZ 0.00778 183 4XY 0.00574 184 4XZ 0.00253 185 4YZ 0.01428 186 22 H 1S 0.53062 187 2S 0.33829 188 23 H 1S 0.53062 189 2S 0.33829 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.082343 0.008007 0.343236 -0.064671 -0.048108 0.002840 2 C 0.008007 5.082342 -0.048108 0.002840 0.343237 -0.064673 3 C 0.343236 -0.048108 4.892634 0.365724 0.331140 -0.034814 4 H -0.064671 0.002840 0.365724 0.627286 -0.034814 -0.005573 5 C -0.048108 0.343237 0.331140 -0.034814 4.892632 0.365726 6 H 0.002840 -0.064673 -0.034814 -0.005573 0.365726 0.627287 7 H 0.000148 0.369224 0.005481 -0.000193 -0.037270 -0.003933 8 H 0.369224 0.000148 -0.037268 -0.003932 0.005481 -0.000193 9 C -0.043916 0.327565 -0.016253 0.000491 -0.033793 0.000161 10 H 0.001133 -0.036324 0.001436 -0.000441 -0.005206 0.006535 11 H 0.001518 -0.025570 0.000220 0.000020 0.003784 -0.000230 12 C 0.327566 -0.043916 -0.033792 0.000161 -0.016252 0.000491 13 H -0.036324 0.001132 -0.005205 0.006534 0.001436 -0.000441 14 H -0.025570 0.001518 0.003784 -0.000230 0.000220 0.000020 15 O 0.000024 -0.049856 -0.036358 0.002297 0.246264 -0.041634 16 O -0.049855 0.000024 0.246264 -0.041634 -0.036357 0.002297 17 C 0.000409 0.000408 -0.059575 0.006306 -0.059575 0.006306 18 H -0.000444 -0.000444 0.003250 0.000260 0.003250 0.000260 19 H 0.002647 0.002647 0.001237 -0.000527 0.001236 -0.000527 20 C 0.360491 -0.045467 -0.026693 0.005960 -0.028433 0.000872 21 C -0.045467 0.360492 -0.028433 0.000872 -0.026693 0.005960 22 H -0.042703 0.005445 0.002308 -0.000173 0.000063 0.000019 23 H 0.005445 -0.042703 0.000063 0.000019 0.002308 -0.000174 7 8 9 10 11 12 1 C 0.000148 0.369224 -0.043916 0.001133 0.001518 0.327566 2 C 0.369224 0.000148 0.327565 -0.036324 -0.025570 -0.043916 3 C 0.005481 -0.037268 -0.016253 0.001436 0.000220 -0.033792 4 H -0.000193 -0.003932 0.000491 -0.000441 0.000020 0.000161 5 C -0.037270 0.005481 -0.033793 -0.005206 0.003784 -0.016252 6 H -0.003933 -0.000193 0.000161 0.006535 -0.000230 0.000491 7 H 0.606812 0.000001 -0.036565 -0.001859 -0.002562 0.005288 8 H 0.000001 0.606811 0.005288 -0.000157 -0.000133 -0.036566 9 C -0.036565 0.005288 5.111674 0.360621 0.367224 0.351527 10 H -0.001859 -0.000157 0.360621 0.605976 -0.036780 -0.032474 11 H -0.002562 -0.000133 0.367224 -0.036780 0.583376 -0.030266 12 C 0.005288 -0.036566 0.351527 -0.032474 -0.030266 5.111672 13 H -0.000157 -0.001859 -0.032474 -0.008683 0.004278 0.360621 14 H -0.000133 -0.002562 -0.030266 0.004278 -0.009860 0.367224 15 O 0.000431 -0.000065 0.002811 0.000069 -0.000061 0.000215 16 O -0.000065 0.000431 0.000215 0.000001 0.000001 0.002811 17 C -0.000365 -0.000365 -0.000047 -0.000008 0.000002 -0.000047 18 H -0.000004 -0.000004 0.000014 0.000000 0.000000 0.000014 19 H 0.000090 0.000090 -0.000086 -0.000003 0.000001 -0.000086 20 C 0.006231 -0.036682 -0.030759 0.000967 0.002200 -0.029877 21 C -0.036682 0.006232 -0.029877 0.005205 -0.004543 -0.030759 22 H -0.000137 -0.005659 -0.000116 0.000018 -0.000009 0.003026 23 H -0.005659 -0.000137 0.003026 -0.000170 0.000506 -0.000116 13 14 15 16 17 18 1 C -0.036324 -0.025570 0.000024 -0.049855 0.000409 -0.000444 2 C 0.001132 0.001518 -0.049856 0.000024 0.000408 -0.000444 3 C -0.005205 0.003784 -0.036358 0.246264 -0.059575 0.003250 4 H 0.006534 -0.000230 0.002297 -0.041634 0.006306 0.000260 5 C 0.001436 0.000220 0.246264 -0.036357 -0.059575 0.003250 6 H -0.000441 0.000020 -0.041634 0.002297 0.006306 0.000260 7 H -0.000157 -0.000133 0.000431 -0.000065 -0.000365 -0.000004 8 H -0.001859 -0.002562 -0.000065 0.000431 -0.000365 -0.000004 9 C -0.032474 -0.030266 0.002811 0.000215 -0.000047 0.000014 10 H -0.008683 0.004278 0.000069 0.000001 -0.000008 0.000000 11 H 0.004278 -0.009860 -0.000061 0.000001 0.000002 0.000000 12 C 0.360621 0.367224 0.000215 0.002811 -0.000047 0.000014 13 H 0.605976 -0.036780 0.000001 0.000069 -0.000008 0.000000 14 H -0.036780 0.583376 0.000001 -0.000061 0.000002 0.000000 15 O 0.000001 0.000001 8.247655 -0.048668 0.264806 -0.034080 16 O 0.000069 -0.000061 -0.048668 8.247655 0.264805 -0.034080 17 C -0.000008 0.000002 0.264806 0.264805 4.639520 0.364974 18 H 0.000000 0.000000 -0.034080 -0.034080 0.364974 0.627426 19 H -0.000003 0.000001 -0.049629 -0.049629 0.358837 -0.069905 20 C 0.005205 -0.004543 -0.000937 0.005344 0.001171 0.000368 21 C 0.000968 0.002200 0.005343 -0.000937 0.001172 0.000368 22 H -0.000170 0.000506 -0.000027 0.000133 -0.000082 -0.000003 23 H 0.000018 -0.000009 0.000133 -0.000027 -0.000082 -0.000003 19 20 21 22 23 1 C 0.002647 0.360491 -0.045467 -0.042703 0.005445 2 C 0.002647 -0.045467 0.360492 0.005445 -0.042703 3 C 0.001237 -0.026693 -0.028433 0.002308 0.000063 4 H -0.000527 0.005960 0.000872 -0.000173 0.000019 5 C 0.001236 -0.028433 -0.026693 0.000063 0.002308 6 H -0.000527 0.000872 0.005960 0.000019 -0.000174 7 H 0.000090 0.006231 -0.036682 -0.000137 -0.005659 8 H 0.000090 -0.036682 0.006232 -0.005659 -0.000137 9 C -0.000086 -0.030759 -0.029877 -0.000116 0.003026 10 H -0.000003 0.000967 0.005205 0.000018 -0.000170 11 H 0.000001 0.002200 -0.004543 -0.000009 0.000506 12 C -0.000086 -0.029877 -0.030759 0.003026 -0.000116 13 H -0.000003 0.005205 0.000968 -0.000170 0.000018 14 H 0.000001 -0.004543 0.002200 0.000506 -0.000009 15 O -0.049629 -0.000937 0.005343 -0.000027 0.000133 16 O -0.049629 0.005344 -0.000937 0.000133 -0.000027 17 C 0.358837 0.001171 0.001172 -0.000082 -0.000082 18 H -0.069905 0.000368 0.000368 -0.000003 -0.000003 19 H 0.673716 0.001421 0.001421 0.000313 0.000313 20 C 0.001421 4.941695 0.664732 0.367826 -0.047094 21 C 0.001421 0.664732 4.941698 -0.047094 0.367826 22 H 0.000313 0.367826 -0.047094 0.592189 -0.006755 23 H 0.000313 -0.047094 0.367826 -0.006755 0.592189 Mulliken charges: 1 1 C -0.147972 2 C -0.147970 3 C 0.129723 4 H 0.133420 5 C 0.129724 6 H 0.133420 7 H 0.131876 8 H 0.131876 9 C -0.276464 10 H 0.135867 11 H 0.146884 12 C -0.276463 13 H 0.135867 14 H 0.146884 15 O -0.508737 16 O -0.508737 17 C 0.211436 18 H 0.138782 19 H 0.126422 20 C -0.114001 21 C -0.114004 22 H 0.131084 23 H 0.131084 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016096 2 C -0.016094 3 C 0.263143 5 C 0.263144 9 C 0.006287 12 C 0.006288 15 O -0.508737 16 O -0.508737 17 C 0.476640 20 C 0.017083 21 C 0.017080 APT charges: 1 1 C 0.049128 2 C 0.049125 3 C 0.434829 4 H -0.070843 5 C 0.434829 6 H -0.070842 7 H -0.043167 8 H -0.043168 9 C 0.091038 10 H -0.042342 11 H -0.040319 12 C 0.091038 13 H -0.042342 14 H -0.040319 15 O -0.688252 16 O -0.688251 17 C 0.839591 18 H -0.080059 19 H -0.093138 20 C -0.035099 21 C -0.035100 22 H 0.011832 23 H 0.011831 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.005960 2 C 0.005957 3 C 0.363986 5 C 0.363987 9 C 0.008377 12 C 0.008377 15 O -0.688252 16 O -0.688251 17 C 0.666395 20 C -0.023268 21 C -0.023269 Electronic spatial extent (au): = 1343.1022 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6761 Y= 0.0000 Z= 0.0876 Tot= 1.6783 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8820 YY= -66.7226 ZZ= -62.1815 XY= 0.0000 XZ= -1.9495 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9533 YY= -1.7939 ZZ= 2.7472 XY= 0.0000 XZ= -1.9495 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.3648 YYY= 0.0000 ZZZ= -1.2864 XYY= 6.8163 XXY= -0.0002 XXZ= 3.2836 XZZ= -5.0466 YZZ= 0.0000 YYZ= 1.6169 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -894.7272 YYYY= -445.5893 ZZZZ= -349.6648 XXXY= 0.0003 XXXZ= -5.4148 YYYX= -0.0003 YYYZ= -0.0003 ZZZX= 2.3099 ZZZY= 0.0001 XXYY= -250.0551 XXZZ= -222.8237 YYZZ= -128.5653 XXYZ= -0.0001 YYXZ= 0.8259 ZZXY= 0.0000 N-N= 6.749066030952D+02 E-N=-2.515053600631D+03 KE= 4.960197894292D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.147999 29.025982 2 O -19.147994 29.025870 3 O -10.270329 15.888441 4 O -10.237734 15.886680 5 O -10.237547 15.894772 6 O -10.192327 15.894562 7 O -10.192299 15.885562 8 O -10.188887 15.882878 9 O -10.188707 15.889438 10 O -10.182194 15.875088 11 O -10.181343 15.888673 12 O -1.078981 2.271053 13 O -0.988604 2.734650 14 O -0.863265 1.364131 15 O -0.751961 1.611621 16 O -0.750888 1.498656 17 O -0.742107 1.487913 18 O -0.639402 1.697289 19 O -0.613844 1.655334 20 O -0.594246 1.496185 21 O -0.592826 1.385391 22 O -0.528681 1.004306 23 O -0.499166 1.573274 24 O -0.497086 1.188448 25 O -0.482779 1.454990 26 O -0.463446 1.149581 27 O -0.438169 1.470990 28 O -0.425414 1.185446 29 O -0.410132 1.248008 30 O -0.400068 1.349288 31 O -0.392425 1.552857 32 O -0.380530 1.272469 33 O -0.377134 1.418268 34 O -0.348730 1.567524 35 O -0.344954 1.573754 36 O -0.325552 2.237657 37 O -0.309046 1.459827 38 O -0.302347 1.579803 39 O -0.261926 1.611719 40 O -0.257652 2.138190 41 O -0.232191 1.733328 42 V 0.017479 1.384854 43 V 0.076167 0.907104 44 V 0.097358 1.289663 45 V 0.116765 0.925706 46 V 0.126810 1.647602 47 V 0.139422 1.037302 48 V 0.145279 1.227174 49 V 0.145502 1.325879 50 V 0.161935 1.279561 51 V 0.163581 1.436690 52 V 0.165179 1.463055 53 V 0.184120 1.231065 54 V 0.185451 1.244197 55 V 0.195121 1.330674 56 V 0.206791 1.719399 57 V 0.211618 1.642924 58 V 0.224681 1.677999 59 V 0.228385 1.345078 60 V 0.238394 2.264056 61 V 0.239817 1.342404 62 V 0.256868 1.672050 63 V 0.284380 1.909041 64 V 0.316862 2.133910 65 V 0.344940 1.940809 66 V 0.412278 2.093900 67 V 0.414563 2.296973 68 V 0.482677 1.591819 69 V 0.507020 2.120434 70 V 0.527145 1.955513 71 V 0.535606 1.884046 72 V 0.540816 2.627075 73 V 0.559949 2.118353 74 V 0.564660 2.335473 75 V 0.581427 1.864770 76 V 0.596357 2.428475 77 V 0.607650 2.275409 78 V 0.616757 2.488659 79 V 0.637123 2.072688 80 V 0.638984 2.727345 81 V 0.655238 2.555946 82 V 0.686247 2.595824 83 V 0.686547 2.258285 84 V 0.708306 2.306621 85 V 0.730272 2.110520 86 V 0.752592 2.250258 87 V 0.794208 2.417578 88 V 0.802971 2.483217 89 V 0.817720 2.355972 90 V 0.825673 2.815808 91 V 0.838858 2.570343 92 V 0.841869 2.706099 93 V 0.854242 2.520097 94 V 0.856002 2.398634 95 V 0.857280 2.699799 96 V 0.876618 2.743627 97 V 0.888597 2.396610 98 V 0.889521 2.818881 99 V 0.899345 2.612474 100 V 0.919006 2.545528 101 V 0.931559 2.696924 102 V 0.948410 2.792891 103 V 0.962360 2.762704 104 V 0.964060 2.503809 105 V 0.977219 2.597684 106 V 1.008657 2.595996 107 V 1.070029 2.654924 108 V 1.107287 2.603989 109 V 1.108420 2.750727 110 V 1.147194 2.600259 111 V 1.178641 2.470429 112 V 1.195555 2.769950 113 V 1.215927 2.252811 114 V 1.272019 2.385703 115 V 1.284784 2.421380 116 V 1.300835 2.671100 117 V 1.385257 2.960386 118 V 1.393048 2.854333 119 V 1.479668 2.625845 120 V 1.495952 2.645274 121 V 1.503291 2.698873 122 V 1.566529 2.836085 123 V 1.618750 2.806132 124 V 1.636114 2.820368 125 V 1.681364 2.894353 126 V 1.707057 3.007469 127 V 1.707796 2.952854 128 V 1.712499 3.023197 129 V 1.746565 3.099277 130 V 1.749924 3.004535 131 V 1.761731 3.038205 132 V 1.798906 3.075303 133 V 1.834572 3.160340 134 V 1.851513 3.052945 135 V 1.865292 3.147654 136 V 1.878010 3.566721 137 V 1.928271 3.416713 138 V 1.957469 3.268109 139 V 1.959336 3.422164 140 V 1.999345 3.446738 141 V 2.013131 3.953170 142 V 2.026593 3.614529 143 V 2.043151 3.410905 144 V 2.045680 3.628023 145 V 2.059850 3.704407 146 V 2.110496 3.472662 147 V 2.117977 3.452149 148 V 2.137202 3.626187 149 V 2.218581 3.816713 150 V 2.222337 3.630762 151 V 2.245374 3.723615 152 V 2.250880 3.949795 153 V 2.281993 3.636188 154 V 2.285104 3.655346 155 V 2.310644 3.676041 156 V 2.364156 3.797176 157 V 2.417391 3.755026 158 V 2.420618 3.907057 159 V 2.446754 3.920701 160 V 2.454274 3.866008 161 V 2.483748 3.935955 162 V 2.494332 3.967369 163 V 2.546883 4.033963 164 V 2.589876 4.107126 165 V 2.630395 4.335016 166 V 2.667292 4.166558 167 V 2.674569 4.225303 168 V 2.696795 4.184027 169 V 2.699902 4.172460 170 V 2.702942 4.205304 171 V 2.743178 4.380234 172 V 2.819721 4.336352 173 V 2.843549 4.520582 174 V 2.878564 4.677290 175 V 2.888333 4.567233 176 V 2.937224 4.677349 177 V 2.970312 4.504375 178 V 3.145872 5.105304 179 V 4.028645 10.807883 180 V 4.182272 10.211185 181 V 4.203923 10.679322 182 V 4.275283 10.184665 183 V 4.293759 10.399059 184 V 4.418455 10.691580 185 V 4.422063 10.511380 186 V 4.564736 10.565202 187 V 4.570092 10.684301 188 V 4.723804 11.154768 189 V 4.981155 11.892827 Total kinetic energy from orbitals= 4.960197894292D+02 Exact polarizability: 91.665 0.000 87.260 -4.528 0.000 85.070 Approx polarizability: 121.209 0.000 141.877 -5.901 0.000 125.785 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 --- -6.3224 -0.0009 -0.0004 0.0008 9.2618 9.7957 Low frequencies --- 82.0149 179.8486 221.6229 Diagonal vibrational polarizability: 11.8386901 3.6620618 7.4637470 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 -- 82.0149 179.8439 221.6225 Red. masses -- 4.7988 2.3096 1.8453 Frc consts -- 0.0190 0.0440 0.0534 IR Inten -- 0.0561 6.1551 0.0038 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.03 -0.07 -0.03 0.00 -0.02 0.00 0.01 0.04 2 6 -0.06 -0.03 0.07 -0.03 0.00 -0.02 0.00 0.01 -0.04 3 6 -0.03 -0.04 0.05 0.00 0.00 -0.05 -0.01 -0.04 0.02 4 1 -0.18 -0.10 0.05 0.00 -0.02 -0.04 0.03 -0.06 0.03 5 6 0.03 -0.04 -0.05 0.00 0.00 -0.05 0.01 -0.04 -0.02 6 1 0.18 -0.10 -0.05 0.00 0.02 -0.04 -0.03 -0.06 -0.03 7 1 -0.12 -0.04 0.13 -0.03 0.00 -0.02 -0.01 0.01 -0.08 8 1 0.12 -0.04 -0.13 -0.03 0.00 -0.02 0.01 0.01 0.08 9 6 0.00 0.07 0.11 0.01 0.00 0.05 0.08 0.00 0.13 10 1 0.10 0.22 0.17 0.06 0.00 0.05 0.38 0.17 0.22 11 1 -0.05 0.00 0.25 -0.02 0.00 0.09 -0.01 -0.19 0.42 12 6 0.00 0.07 -0.11 0.01 0.00 0.05 -0.08 0.00 -0.13 13 1 -0.10 0.22 -0.17 0.06 0.00 0.05 -0.38 0.17 -0.22 14 1 0.05 0.00 -0.25 -0.02 0.00 0.09 0.01 -0.19 -0.42 15 8 -0.04 0.03 -0.28 -0.02 -0.02 -0.07 0.03 -0.02 0.05 16 8 0.04 0.03 0.28 -0.02 0.02 -0.07 -0.03 -0.02 -0.05 17 6 0.00 0.15 0.00 0.19 0.00 0.21 0.00 -0.03 0.00 18 1 0.00 0.06 0.00 0.09 0.00 0.62 0.00 0.01 0.00 19 1 0.00 0.40 0.00 0.64 0.00 0.16 0.00 -0.07 0.00 20 6 0.06 -0.12 -0.03 -0.07 0.00 -0.02 0.03 0.07 0.02 21 6 -0.06 -0.12 0.03 -0.07 0.00 -0.02 -0.03 0.07 -0.02 22 1 0.10 -0.17 -0.07 -0.10 0.00 -0.02 0.04 0.09 0.04 23 1 -0.10 -0.17 0.07 -0.10 0.00 -0.02 -0.04 0.09 -0.04 4 5 6 A A A Frequencies -- 223.1344 340.7885 349.3961 Red. masses -- 4.2799 4.5560 2.5008 Frc consts -- 0.1256 0.3117 0.1799 IR Inten -- 5.9124 0.1463 1.0234 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.11 -0.06 0.05 -0.04 -0.03 0.00 -0.07 2 6 0.02 0.00 -0.11 0.06 0.05 0.04 -0.03 0.00 -0.07 3 6 0.00 0.00 -0.06 0.06 0.18 -0.05 -0.08 0.01 -0.04 4 1 -0.14 -0.01 -0.07 0.05 0.27 -0.09 -0.12 0.00 -0.04 5 6 0.00 0.00 -0.06 -0.06 0.18 0.05 -0.08 -0.01 -0.04 6 1 -0.14 0.01 -0.07 -0.05 0.27 0.09 -0.12 0.00 -0.04 7 1 0.02 0.00 -0.12 0.29 0.06 0.03 -0.04 0.00 -0.08 8 1 0.02 0.00 -0.12 -0.29 0.06 -0.03 -0.04 0.00 -0.08 9 6 0.09 0.00 0.04 0.04 -0.16 0.04 0.09 0.00 0.13 10 1 0.21 0.00 0.05 0.16 -0.12 0.06 0.34 0.00 0.15 11 1 0.02 0.00 0.14 0.04 -0.26 0.12 -0.05 0.00 0.35 12 6 0.09 0.00 0.04 -0.04 -0.16 -0.04 0.09 0.00 0.13 13 1 0.21 0.00 0.05 -0.16 -0.12 -0.06 0.34 0.00 0.15 14 1 0.02 0.00 0.14 -0.04 -0.26 -0.12 -0.05 0.00 0.35 15 8 0.10 0.02 0.20 -0.21 -0.04 -0.10 -0.07 0.00 0.01 16 8 0.10 -0.02 0.19 0.21 -0.04 0.10 -0.07 0.00 0.01 17 6 -0.01 0.00 0.04 0.00 -0.12 0.00 -0.08 0.00 0.02 18 1 0.04 0.00 -0.18 0.00 -0.32 0.00 -0.08 0.00 0.02 19 1 -0.25 0.00 0.06 0.00 -0.02 0.00 -0.07 0.00 0.02 20 6 -0.20 0.00 -0.12 -0.04 0.06 -0.03 0.12 0.00 -0.07 21 6 -0.20 0.00 -0.12 0.04 0.06 0.03 0.12 0.00 -0.07 22 1 -0.44 0.00 -0.14 -0.09 0.03 -0.05 0.37 0.00 -0.05 23 1 -0.44 0.00 -0.14 0.09 0.03 0.05 0.37 0.00 -0.05 7 8 9 A A A Frequencies -- 408.3412 482.8014 568.3677 Red. masses -- 4.3971 3.6531 4.1837 Frc consts -- 0.4320 0.5017 0.7963 IR Inten -- 0.3745 1.2699 1.0329 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.05 0.05 0.15 0.02 0.01 -0.03 0.05 -0.16 2 6 -0.13 -0.05 -0.05 0.15 -0.02 0.01 0.03 0.05 0.16 3 6 0.08 0.07 0.05 -0.03 0.00 0.10 -0.09 -0.04 -0.08 4 1 0.15 0.04 0.06 -0.04 0.04 0.09 -0.21 0.03 -0.12 5 6 -0.08 0.07 -0.05 -0.03 0.00 0.10 0.09 -0.04 0.08 6 1 -0.15 0.04 -0.06 -0.04 -0.04 0.09 0.21 0.03 0.12 7 1 -0.01 -0.05 -0.04 0.22 -0.01 0.01 0.06 0.06 -0.05 8 1 0.01 -0.05 0.04 0.22 0.01 0.01 -0.06 0.06 0.05 9 6 -0.09 -0.12 0.01 0.19 -0.01 -0.07 -0.04 -0.08 0.04 10 1 -0.05 -0.12 0.02 0.14 0.02 -0.06 -0.30 -0.09 0.03 11 1 -0.15 -0.06 0.06 0.18 0.02 -0.08 0.10 -0.07 -0.19 12 6 0.09 -0.12 -0.01 0.19 0.01 -0.07 0.04 -0.08 -0.04 13 1 0.05 -0.12 -0.02 0.14 -0.02 -0.06 0.30 -0.09 -0.03 14 1 0.15 -0.06 -0.06 0.18 -0.02 -0.08 -0.10 -0.07 0.19 15 8 -0.05 0.10 0.06 -0.16 -0.01 -0.05 0.10 -0.07 -0.03 16 8 0.05 0.10 -0.06 -0.16 0.01 -0.05 -0.10 -0.07 0.03 17 6 0.00 0.04 0.00 -0.12 0.00 0.04 0.00 0.00 0.00 18 1 0.00 -0.02 0.00 -0.14 0.00 0.15 0.00 0.13 0.00 19 1 0.00 0.00 0.00 -0.01 0.00 0.04 0.00 0.01 0.00 20 6 0.26 -0.03 0.05 -0.03 0.00 0.00 0.14 0.16 -0.14 21 6 -0.26 -0.03 -0.05 -0.03 0.00 0.00 -0.14 0.16 0.14 22 1 0.52 0.00 0.09 -0.49 0.00 -0.03 0.29 0.03 -0.22 23 1 -0.52 0.00 -0.09 -0.49 0.00 -0.03 -0.29 0.03 0.22 10 11 12 A A A Frequencies -- 641.3621 652.8244 734.0097 Red. masses -- 5.7696 4.1350 1.7528 Frc consts -- 1.3983 1.0383 0.5564 IR Inten -- 1.0188 0.0470 38.7802 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.30 0.00 -0.15 0.07 0.03 0.01 0.03 -0.01 2 6 -0.02 -0.30 0.00 0.15 0.07 -0.03 0.01 -0.03 -0.01 3 6 -0.08 0.05 -0.19 -0.06 0.09 0.06 -0.04 -0.01 -0.05 4 1 -0.07 -0.17 -0.10 0.00 0.05 0.08 -0.02 -0.05 -0.03 5 6 -0.08 -0.05 -0.19 0.06 0.09 -0.06 -0.04 0.01 -0.05 6 1 -0.07 0.17 -0.10 0.00 0.05 -0.08 -0.02 0.05 -0.03 7 1 -0.06 -0.30 -0.04 0.13 0.06 0.16 0.01 -0.03 -0.01 8 1 -0.06 0.30 -0.04 -0.13 0.06 -0.16 0.01 0.03 -0.01 9 6 0.12 -0.04 -0.07 0.17 0.08 -0.08 -0.07 -0.01 0.03 10 1 -0.04 0.03 -0.05 0.12 -0.02 -0.12 0.03 0.01 0.05 11 1 0.09 0.09 -0.11 0.28 -0.01 -0.19 -0.09 -0.06 0.11 12 6 0.12 0.04 -0.07 -0.17 0.08 0.08 -0.07 0.01 0.03 13 1 -0.04 -0.03 -0.05 -0.12 -0.02 0.12 0.03 -0.01 0.05 14 1 0.09 -0.09 -0.11 -0.28 -0.01 0.19 -0.09 0.06 0.11 15 8 0.01 0.01 0.03 0.04 -0.07 -0.03 0.00 0.06 0.01 16 8 0.01 -0.01 0.03 -0.04 -0.07 0.03 0.00 -0.06 0.01 17 6 0.00 0.00 0.01 0.00 -0.08 0.00 0.03 0.00 -0.03 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 19 1 -0.02 0.00 0.01 0.00 -0.04 0.00 0.06 0.00 -0.03 20 6 -0.04 0.01 0.23 0.16 -0.10 0.07 0.13 0.00 0.03 21 6 -0.04 -0.01 0.23 -0.16 -0.10 -0.07 0.13 0.00 0.03 22 1 0.23 -0.22 0.10 0.38 -0.09 0.10 -0.66 -0.03 -0.05 23 1 0.23 0.22 0.10 -0.37 -0.09 -0.10 -0.66 0.03 -0.05 13 14 15 A A A Frequencies -- 744.4289 791.7340 812.5295 Red. masses -- 7.1226 2.1549 4.8452 Frc consts -- 2.3256 0.7958 1.8847 IR Inten -- 3.8614 4.4238 6.3612 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.05 0.02 -0.05 0.10 -0.05 0.06 0.04 0.03 2 6 0.02 0.05 0.02 -0.05 -0.10 -0.05 -0.06 0.04 -0.03 3 6 -0.08 -0.14 0.03 0.02 0.08 0.15 -0.03 0.20 0.09 4 1 0.00 -0.01 -0.02 0.11 0.23 0.09 -0.06 0.23 0.09 5 6 -0.08 0.14 0.03 0.02 -0.08 0.15 0.03 0.20 -0.09 6 1 0.00 0.01 -0.02 0.11 -0.23 0.09 0.06 0.23 -0.09 7 1 0.13 0.05 0.08 -0.09 -0.10 -0.11 0.20 0.05 0.10 8 1 0.13 -0.05 0.08 -0.09 0.10 -0.11 -0.20 0.05 -0.10 9 6 0.06 0.00 -0.02 -0.02 -0.02 -0.07 -0.17 -0.05 0.05 10 1 0.01 -0.01 -0.03 0.31 0.24 0.05 -0.06 0.03 0.09 11 1 0.08 0.02 -0.07 -0.19 -0.20 0.32 -0.29 0.04 0.18 12 6 0.06 0.00 -0.02 -0.02 0.02 -0.07 0.17 -0.05 -0.05 13 1 0.01 0.01 -0.03 0.31 -0.24 0.05 0.06 0.03 -0.09 14 1 0.08 -0.02 -0.07 -0.19 0.20 0.32 0.29 0.04 -0.18 15 8 -0.05 0.40 0.03 0.02 0.03 -0.02 0.18 -0.14 -0.04 16 8 -0.05 -0.40 0.03 0.02 -0.03 -0.02 -0.18 -0.14 0.04 17 6 0.15 0.00 -0.13 0.04 0.00 -0.03 0.00 -0.03 0.00 18 1 0.12 0.00 0.04 0.04 0.00 0.00 0.00 0.30 0.00 19 1 0.40 0.00 -0.18 0.09 0.00 -0.04 0.00 0.03 0.00 20 6 -0.08 0.00 0.01 -0.02 0.00 -0.01 -0.05 -0.04 0.08 21 6 -0.08 0.00 0.01 -0.02 0.00 -0.01 0.05 -0.04 -0.08 22 1 0.36 0.03 0.06 0.02 -0.07 -0.05 -0.18 0.04 0.13 23 1 0.36 -0.03 0.06 0.02 0.07 -0.05 0.18 0.04 -0.13 16 17 18 A A A Frequencies -- 834.6918 859.3277 865.8604 Red. masses -- 2.1963 2.7224 2.1307 Frc consts -- 0.9016 1.1844 0.9412 IR Inten -- 0.1429 4.1412 9.2117 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.12 -0.02 0.06 0.15 -0.01 -0.11 -0.03 0.00 2 6 0.03 -0.12 -0.02 -0.06 0.15 0.01 -0.11 0.03 0.00 3 6 0.00 0.06 0.07 0.06 -0.01 0.16 -0.02 0.08 0.03 4 1 0.05 0.13 0.05 0.15 -0.23 0.26 0.03 0.17 0.00 5 6 0.00 -0.06 0.07 -0.06 -0.01 -0.16 -0.02 -0.08 0.03 6 1 0.05 -0.13 0.05 -0.15 -0.23 -0.26 0.03 -0.17 0.00 7 1 0.08 -0.12 -0.11 -0.06 0.15 0.00 -0.45 0.03 -0.01 8 1 0.08 0.12 -0.11 0.06 0.15 0.00 -0.45 -0.03 -0.01 9 6 -0.02 -0.09 0.11 0.03 -0.05 -0.01 0.10 0.13 0.00 10 1 -0.37 -0.35 -0.02 0.08 -0.14 -0.05 -0.08 -0.06 -0.09 11 1 0.04 0.24 -0.23 0.09 -0.12 -0.06 0.11 0.34 -0.17 12 6 -0.02 0.09 0.11 -0.03 -0.05 0.01 0.10 -0.13 0.00 13 1 -0.37 0.35 -0.02 -0.08 -0.14 0.05 -0.08 0.06 -0.09 14 1 0.04 -0.24 -0.23 -0.09 -0.12 0.06 0.11 -0.34 -0.17 15 8 0.00 0.03 -0.01 0.02 0.01 0.02 0.02 0.02 0.00 16 8 0.00 -0.03 -0.01 -0.02 0.01 -0.02 0.02 -0.02 0.00 17 6 0.00 0.00 -0.01 0.00 -0.02 0.00 0.02 0.00 -0.02 18 1 0.00 0.00 0.02 0.00 -0.03 0.00 0.02 0.00 0.00 19 1 0.05 0.00 -0.01 0.00 0.01 0.00 0.06 0.00 -0.02 20 6 0.00 0.01 -0.10 -0.02 -0.04 -0.13 0.04 0.00 0.00 21 6 0.00 -0.01 -0.10 0.02 -0.04 0.13 0.04 0.00 0.00 22 1 0.04 -0.02 -0.12 -0.12 -0.30 -0.32 -0.19 0.03 0.01 23 1 0.04 0.02 -0.12 0.12 -0.30 0.32 -0.19 -0.03 0.01 19 20 21 A A A Frequencies -- 916.2488 959.6623 971.4204 Red. masses -- 2.3677 2.3706 1.3479 Frc consts -- 1.1711 1.2863 0.7494 IR Inten -- 12.2036 0.0118 0.7786 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.06 -0.03 -0.02 0.11 0.13 0.02 0.00 -0.01 2 6 0.10 -0.06 0.03 -0.02 -0.11 0.13 -0.02 0.00 0.01 3 6 0.00 0.00 0.13 0.02 -0.05 -0.02 0.00 0.00 -0.01 4 1 0.00 -0.17 0.20 0.11 -0.30 0.10 0.00 0.02 -0.02 5 6 0.00 0.00 -0.13 0.02 0.05 -0.02 0.00 0.00 0.01 6 1 0.00 -0.17 -0.20 0.11 0.30 0.10 0.00 0.02 0.02 7 1 0.26 -0.06 0.03 -0.10 -0.12 0.41 -0.06 0.00 0.04 8 1 -0.26 -0.06 -0.03 -0.10 0.12 0.41 0.06 0.00 -0.04 9 6 -0.04 0.02 0.12 0.01 0.07 -0.02 0.02 0.00 0.00 10 1 -0.42 0.12 0.13 -0.06 0.30 0.07 -0.03 -0.02 -0.01 11 1 0.09 0.10 -0.15 0.00 -0.01 0.06 0.06 -0.02 -0.05 12 6 0.04 0.02 -0.12 0.01 -0.07 -0.02 -0.02 0.00 0.00 13 1 0.42 0.12 -0.13 -0.06 -0.30 0.07 0.03 -0.02 0.01 14 1 -0.09 0.10 0.15 0.00 0.01 0.06 -0.06 -0.02 0.05 15 8 -0.02 0.06 0.01 -0.01 0.00 0.01 0.00 -0.01 0.00 16 8 0.02 0.06 -0.01 -0.01 0.00 0.01 0.00 -0.01 0.00 17 6 0.00 -0.12 0.00 -0.01 0.00 0.01 0.00 0.02 0.00 18 1 0.00 -0.25 0.00 -0.01 0.00 0.00 0.00 0.02 0.00 19 1 0.00 -0.06 0.00 -0.04 0.00 0.02 0.00 0.00 0.00 20 6 0.01 0.02 0.01 0.01 0.04 -0.15 0.11 0.00 0.03 21 6 -0.01 0.02 -0.01 0.01 -0.04 -0.15 -0.11 0.00 -0.03 22 1 -0.08 0.08 0.05 0.00 0.04 -0.17 -0.68 0.04 0.00 23 1 0.08 0.08 -0.05 0.00 -0.04 -0.17 0.68 0.04 0.00 22 23 24 A A A Frequencies -- 997.5995 999.5410 1003.2437 Red. masses -- 3.1243 4.9571 2.1911 Frc consts -- 1.8320 2.9179 1.2993 IR Inten -- 51.8131 10.1101 3.8698 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.05 0.02 0.07 -0.01 -0.02 0.09 0.08 -0.08 2 6 -0.05 -0.05 -0.02 0.07 0.01 -0.02 -0.09 0.08 0.08 3 6 -0.11 0.05 0.00 0.22 0.13 -0.11 -0.02 -0.02 -0.01 4 1 -0.39 0.01 0.00 0.27 0.19 -0.12 -0.13 -0.05 -0.01 5 6 0.11 0.05 0.00 0.22 -0.13 -0.11 0.02 -0.02 0.01 6 1 0.39 0.01 0.00 0.27 -0.19 -0.12 0.13 -0.05 0.01 7 1 -0.17 -0.05 -0.12 -0.17 0.00 -0.14 -0.33 0.07 0.27 8 1 0.17 -0.05 0.12 -0.17 0.00 -0.14 0.33 0.07 -0.27 9 6 0.00 0.01 -0.08 -0.07 0.07 0.02 0.04 -0.05 0.05 10 1 0.25 -0.02 -0.08 -0.07 0.16 0.05 -0.12 -0.14 0.01 11 1 -0.14 0.01 0.14 0.01 -0.11 0.01 0.22 -0.14 -0.17 12 6 0.00 0.01 0.08 -0.07 -0.07 0.02 -0.04 -0.05 -0.05 13 1 -0.25 -0.02 0.08 -0.07 -0.16 0.05 0.12 -0.14 -0.01 14 1 0.14 0.01 -0.14 0.01 0.11 0.01 -0.22 -0.14 0.17 15 8 0.05 0.11 -0.04 -0.05 0.15 -0.01 0.02 0.04 -0.01 16 8 -0.05 0.11 0.04 -0.05 -0.15 0.00 -0.02 0.04 0.01 17 6 0.00 -0.29 0.00 -0.26 0.00 0.20 0.00 -0.07 0.00 18 1 0.00 -0.37 0.00 -0.28 0.00 0.25 0.00 -0.12 0.00 19 1 0.00 -0.16 0.00 -0.18 0.00 0.19 0.00 -0.03 0.00 20 6 0.02 0.02 -0.06 -0.01 -0.01 0.02 -0.06 -0.01 0.13 21 6 -0.02 0.02 0.06 -0.01 0.01 0.02 0.06 -0.01 -0.13 22 1 -0.08 -0.05 -0.11 0.07 -0.04 0.00 0.10 0.17 0.26 23 1 0.08 -0.05 0.11 0.07 0.04 0.00 -0.10 0.17 -0.26 25 26 27 A A A Frequencies -- 1035.0055 1050.6981 1055.9204 Red. masses -- 3.8629 2.7442 2.4354 Frc consts -- 2.4381 1.7850 1.5999 IR Inten -- 0.6913 7.0103 9.1616 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.21 0.05 0.16 0.00 0.02 0.03 0.05 -0.12 2 6 0.10 0.21 -0.05 0.16 0.00 0.02 0.03 -0.05 -0.12 3 6 -0.10 -0.11 -0.10 -0.13 0.10 -0.02 0.06 -0.11 0.05 4 1 -0.11 -0.27 -0.04 -0.20 0.36 -0.13 -0.01 -0.22 0.09 5 6 0.10 -0.11 0.10 -0.13 -0.10 -0.02 0.06 0.11 0.05 6 1 0.11 -0.27 0.04 -0.20 -0.36 -0.13 -0.01 0.22 0.09 7 1 0.26 0.22 -0.16 0.14 0.00 0.06 0.15 -0.04 -0.12 8 1 -0.26 0.22 0.16 0.14 0.00 0.06 0.15 0.04 -0.12 9 6 -0.14 -0.03 0.01 -0.06 0.13 0.04 -0.04 0.15 0.03 10 1 0.05 0.02 0.04 -0.17 0.37 0.12 -0.06 0.04 -0.02 11 1 -0.25 0.01 0.15 0.06 -0.07 0.01 -0.21 0.45 0.08 12 6 0.14 -0.03 -0.01 -0.06 -0.13 0.04 -0.04 -0.15 0.03 13 1 -0.05 0.02 -0.04 -0.17 -0.37 0.12 -0.06 -0.04 -0.02 14 1 0.25 0.01 -0.15 0.06 0.07 0.01 -0.21 -0.45 0.08 15 8 -0.04 0.04 0.01 0.02 -0.02 0.00 -0.02 -0.02 0.00 16 8 0.04 0.04 -0.01 0.02 0.02 0.00 -0.02 0.02 0.00 17 6 0.00 -0.02 0.00 0.05 0.00 -0.05 0.01 0.00 0.00 18 1 0.00 -0.20 0.00 0.04 0.00 0.00 0.02 0.00 -0.05 19 1 0.00 -0.08 0.00 0.13 0.00 -0.07 -0.05 0.00 0.01 20 6 0.03 -0.09 0.08 -0.03 0.00 -0.01 -0.01 -0.01 0.05 21 6 -0.03 -0.09 -0.08 -0.03 0.00 -0.01 -0.01 0.01 0.05 22 1 -0.04 -0.18 0.01 0.13 0.02 0.02 0.04 -0.26 -0.10 23 1 0.04 -0.18 -0.01 0.13 -0.02 0.02 0.04 0.26 -0.10 28 29 30 A A A Frequencies -- 1108.4759 1114.7890 1140.4170 Red. masses -- 6.9888 1.7384 2.7979 Frc consts -- 5.0595 1.2729 2.1439 IR Inten -- 18.1147 0.1905 166.0137 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.02 0.01 0.03 0.01 0.11 0.03 0.00 0.00 2 6 0.06 0.02 -0.01 -0.03 0.01 -0.11 0.03 0.00 0.00 3 6 0.37 -0.03 -0.19 -0.02 0.03 -0.05 0.10 0.05 -0.03 4 1 0.23 -0.23 -0.11 -0.01 0.16 -0.09 0.00 -0.21 0.08 5 6 -0.37 -0.03 0.19 0.02 0.03 0.05 0.10 -0.05 -0.03 6 1 -0.23 -0.23 0.11 0.01 0.16 0.09 0.00 0.21 0.08 7 1 0.25 0.02 0.03 -0.17 0.02 -0.44 -0.23 0.00 -0.19 8 1 -0.25 0.02 -0.03 0.17 0.02 0.44 -0.23 0.00 -0.19 9 6 0.01 0.02 0.00 0.05 0.00 0.11 -0.01 0.00 0.01 10 1 0.00 0.05 0.01 -0.26 -0.10 0.05 -0.03 0.02 0.02 11 1 0.04 -0.04 -0.01 0.17 0.13 -0.18 0.07 -0.14 -0.03 12 6 -0.01 0.02 0.00 -0.05 0.00 -0.11 -0.01 0.00 0.01 13 1 0.00 0.05 -0.01 0.26 -0.10 -0.05 -0.03 -0.02 0.02 14 1 -0.04 -0.04 0.01 -0.17 0.13 0.18 0.07 0.14 -0.03 15 8 0.18 0.08 -0.11 0.00 0.00 -0.02 -0.11 -0.05 0.11 16 8 -0.18 0.08 0.11 0.00 0.00 0.02 -0.11 0.05 0.11 17 6 0.00 -0.22 0.00 0.00 -0.02 0.00 0.08 0.00 -0.24 18 1 0.00 0.12 0.00 0.00 0.07 0.00 -0.09 0.00 0.34 19 1 0.00 0.30 0.00 0.00 -0.05 0.00 0.56 0.00 -0.27 20 6 0.03 0.00 0.03 -0.01 -0.03 -0.01 -0.01 0.00 0.00 21 6 -0.03 0.00 -0.03 0.01 -0.03 0.01 -0.01 0.00 0.00 22 1 -0.02 -0.07 -0.02 0.01 -0.18 -0.11 0.02 0.03 0.02 23 1 0.02 -0.07 0.02 -0.01 -0.18 0.11 0.02 -0.03 0.02 31 32 33 A A A Frequencies -- 1152.8385 1175.9455 1195.8072 Red. masses -- 1.0373 1.3446 1.7352 Frc consts -- 0.8122 1.0955 1.4619 IR Inten -- 1.5549 14.4850 112.3535 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.04 0.00 -0.01 0.05 0.00 -0.01 2 6 0.00 -0.02 0.00 0.04 0.00 -0.01 0.05 0.00 -0.01 3 6 -0.01 0.00 0.00 0.00 0.01 0.01 -0.08 -0.02 0.04 4 1 0.05 -0.15 0.07 -0.02 -0.18 0.09 0.03 -0.36 0.18 5 6 -0.01 0.00 0.00 0.00 -0.01 0.01 -0.08 0.02 0.04 6 1 0.05 0.15 0.07 -0.02 0.18 0.09 0.03 0.36 0.18 7 1 0.07 -0.01 -0.30 -0.29 0.00 -0.16 -0.30 0.01 -0.17 8 1 0.07 0.01 -0.30 -0.29 0.00 -0.16 -0.30 -0.01 -0.17 9 6 0.01 0.01 0.00 -0.01 0.00 0.02 -0.01 0.01 0.02 10 1 -0.07 0.13 0.04 -0.04 0.03 0.03 0.03 -0.05 -0.01 11 1 -0.06 0.09 0.03 0.16 -0.23 -0.08 0.13 -0.19 -0.06 12 6 0.01 -0.01 0.00 -0.01 0.00 0.02 -0.01 -0.01 0.02 13 1 -0.07 -0.13 0.04 -0.04 -0.03 0.03 0.03 0.05 -0.01 14 1 -0.06 -0.09 0.03 0.16 0.23 -0.08 0.13 0.19 -0.06 15 8 0.01 0.01 -0.01 -0.05 0.01 -0.02 0.09 0.01 -0.03 16 8 0.01 -0.01 -0.01 -0.05 -0.01 -0.02 0.09 -0.01 -0.03 17 6 0.00 0.00 0.02 0.12 0.00 0.06 -0.13 0.00 0.00 18 1 0.02 0.00 -0.04 0.27 0.00 -0.45 -0.22 0.00 0.32 19 1 -0.05 0.00 0.02 -0.41 0.00 0.12 0.27 0.00 -0.06 20 6 0.00 0.02 -0.01 0.00 -0.01 0.00 -0.01 -0.02 0.00 21 6 0.00 -0.02 -0.01 0.00 0.01 0.00 -0.01 0.02 0.00 22 1 -0.02 0.49 0.31 0.02 -0.10 -0.05 0.03 -0.10 -0.05 23 1 -0.02 -0.49 0.31 0.02 0.10 -0.05 0.03 0.10 -0.05 34 35 36 A A A Frequencies -- 1212.2482 1222.9765 1262.4012 Red. masses -- 1.2453 1.0643 1.2668 Frc consts -- 1.0783 0.9379 1.1895 IR Inten -- 2.6830 0.1574 0.1124 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.02 0.02 0.00 0.00 0.00 -0.07 0.00 -0.01 2 6 -0.07 0.02 0.02 0.00 0.00 0.00 0.07 0.00 0.01 3 6 0.01 -0.02 0.00 0.00 0.00 0.00 0.02 0.00 0.03 4 1 0.02 0.02 -0.01 0.01 -0.09 0.03 0.10 0.17 -0.03 5 6 0.01 0.02 0.00 0.00 0.00 0.00 -0.02 0.00 -0.03 6 1 0.02 -0.02 -0.01 -0.01 -0.09 -0.03 -0.10 0.17 0.03 7 1 0.21 0.04 -0.30 0.01 0.00 0.04 -0.42 0.00 -0.14 8 1 0.21 -0.04 -0.30 -0.01 0.00 -0.04 0.42 0.00 0.14 9 6 0.05 -0.03 0.01 0.00 0.00 0.00 -0.06 -0.01 -0.04 10 1 -0.30 0.40 0.15 0.00 0.01 0.00 -0.06 0.30 0.08 11 1 0.10 -0.06 -0.05 0.00 -0.01 0.00 0.09 -0.38 -0.01 12 6 0.05 0.03 0.01 0.00 0.00 0.00 0.06 -0.01 0.04 13 1 -0.30 -0.40 0.15 0.00 0.01 0.00 0.06 0.30 -0.08 14 1 0.10 0.06 -0.05 0.00 -0.01 0.00 -0.09 -0.38 0.01 15 8 0.01 0.00 0.00 -0.02 0.02 -0.03 0.00 0.00 -0.01 16 8 0.01 0.00 0.00 0.02 0.02 0.03 0.00 0.00 0.01 17 6 -0.02 0.00 0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 18 1 -0.03 0.00 0.04 0.00 0.71 0.00 0.00 0.02 0.00 19 1 0.03 0.00 -0.01 0.00 -0.68 0.00 0.00 -0.01 0.00 20 6 0.02 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 21 6 0.02 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 22 1 -0.04 -0.22 -0.13 0.00 0.01 0.00 0.00 -0.03 -0.01 23 1 -0.04 0.22 -0.13 0.00 0.01 0.00 0.00 -0.03 0.01 37 38 39 A A A Frequencies -- 1271.8791 1284.1796 1326.5768 Red. masses -- 1.6795 1.3375 1.3868 Frc consts -- 1.6008 1.2995 1.4380 IR Inten -- 1.6246 0.8280 0.3975 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 0.10 0.09 0.01 -0.02 0.00 0.01 -0.04 2 6 0.03 0.05 0.10 -0.09 0.01 0.02 0.00 0.01 0.04 3 6 -0.04 0.10 -0.03 -0.01 0.00 0.00 0.03 -0.08 0.07 4 1 0.19 -0.24 0.13 -0.11 -0.03 0.00 -0.01 0.56 -0.20 5 6 -0.04 -0.10 -0.03 0.01 0.00 0.00 -0.03 -0.08 -0.07 6 1 0.19 0.24 0.13 0.11 -0.03 0.00 0.01 0.56 0.20 7 1 0.14 0.06 -0.22 0.39 0.02 -0.26 0.20 0.02 -0.13 8 1 0.14 -0.06 -0.22 -0.39 0.02 0.26 -0.20 0.02 0.13 9 6 -0.01 -0.01 -0.04 0.04 -0.01 -0.06 -0.01 0.03 0.01 10 1 0.15 -0.10 -0.06 -0.17 0.41 0.09 0.13 -0.18 -0.06 11 1 -0.27 0.32 0.14 0.11 -0.19 -0.02 0.01 0.01 -0.01 12 6 -0.01 0.01 -0.04 -0.04 -0.01 0.06 0.01 0.03 -0.01 13 1 0.15 0.10 -0.06 0.17 0.41 -0.09 -0.13 -0.18 0.06 14 1 -0.27 -0.32 0.14 -0.11 -0.19 0.02 -0.01 0.01 0.01 15 8 0.00 0.01 0.00 0.00 0.00 0.01 0.01 0.02 -0.01 16 8 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.02 0.01 17 6 0.03 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 18 1 0.05 0.00 -0.07 0.00 0.00 0.00 0.00 -0.04 0.00 19 1 -0.04 0.00 0.01 0.00 0.00 0.00 0.00 -0.20 0.00 20 6 -0.01 -0.04 -0.02 -0.01 -0.01 0.02 0.00 0.00 0.02 21 6 -0.01 0.04 -0.02 0.01 -0.01 -0.02 0.00 0.00 -0.02 22 1 0.04 -0.20 -0.13 0.00 -0.02 0.02 0.00 -0.03 0.01 23 1 0.04 0.20 -0.12 0.00 -0.02 -0.02 0.00 -0.03 -0.01 40 41 42 A A A Frequencies -- 1344.2253 1357.8469 1359.1762 Red. masses -- 1.3239 1.2298 1.4599 Frc consts -- 1.4094 1.3359 1.5890 IR Inten -- 0.2712 2.5672 0.3592 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.02 -0.03 0.02 0.00 -0.04 0.01 -0.10 2 6 0.01 0.01 -0.02 -0.03 -0.02 0.00 0.04 0.01 0.10 3 6 -0.01 -0.03 0.01 -0.04 -0.03 -0.01 0.05 0.02 0.03 4 1 0.10 0.16 -0.06 0.52 0.11 -0.03 -0.24 -0.09 0.05 5 6 0.01 -0.03 -0.01 -0.04 0.03 -0.01 -0.05 0.02 -0.03 6 1 -0.10 0.16 0.06 0.52 -0.11 -0.03 0.24 -0.09 -0.05 7 1 -0.09 0.00 0.26 0.22 -0.01 -0.13 -0.19 0.03 -0.42 8 1 0.09 0.00 -0.26 0.22 0.01 -0.13 0.19 0.03 0.42 9 6 0.06 -0.07 -0.03 -0.02 0.07 0.01 0.04 -0.04 -0.02 10 1 -0.20 0.27 0.09 0.15 -0.16 -0.07 0.01 0.00 0.00 11 1 -0.20 0.31 0.11 0.19 -0.20 -0.12 -0.20 0.33 0.11 12 6 -0.06 -0.07 0.03 -0.02 -0.07 0.01 -0.04 -0.04 0.02 13 1 0.20 0.27 -0.09 0.15 0.16 -0.07 -0.01 0.00 0.00 14 1 0.20 0.31 -0.11 0.19 0.20 -0.12 0.20 0.33 -0.11 15 8 0.01 0.01 -0.01 -0.01 -0.02 0.02 -0.01 -0.01 0.02 16 8 -0.01 0.01 0.01 -0.01 0.02 0.02 0.01 -0.01 -0.02 17 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.06 0.00 0.02 0.00 -0.02 0.00 0.16 0.00 19 1 0.00 -0.09 0.00 0.00 0.00 0.00 0.00 0.11 0.00 20 6 0.00 0.04 0.04 0.00 0.00 -0.01 0.00 -0.03 0.02 21 6 0.00 0.04 -0.04 0.00 0.00 -0.01 0.00 -0.03 -0.02 22 1 0.01 -0.26 -0.17 0.00 0.00 -0.01 0.00 0.09 0.10 23 1 -0.01 -0.26 0.17 0.00 0.00 -0.01 0.00 0.09 -0.10 43 44 45 A A A Frequencies -- 1369.0452 1377.1935 1416.7628 Red. masses -- 1.2695 1.4329 1.4801 Frc consts -- 1.4019 1.6013 1.7504 IR Inten -- 0.0053 2.1133 1.6845 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.03 -0.06 0.00 -0.02 -0.01 0.04 0.11 2 6 -0.01 0.02 0.03 -0.06 0.00 -0.02 -0.01 -0.04 0.11 3 6 -0.05 0.00 -0.02 0.03 0.10 0.01 0.04 -0.06 0.00 4 1 0.53 0.02 0.02 -0.31 -0.29 0.16 -0.42 0.18 -0.13 5 6 0.05 0.00 0.02 0.03 -0.10 0.01 0.04 0.06 0.00 6 1 -0.53 0.02 -0.02 -0.31 0.29 0.16 -0.42 -0.18 -0.13 7 1 -0.01 0.02 -0.13 0.42 0.00 0.13 -0.01 -0.03 -0.41 8 1 0.01 0.02 0.13 0.41 0.00 0.13 -0.01 0.03 -0.41 9 6 0.02 -0.02 -0.01 -0.01 0.05 0.01 -0.02 0.05 -0.01 10 1 -0.04 0.05 0.01 0.08 -0.10 -0.05 0.16 -0.20 -0.09 11 1 -0.07 0.12 0.05 0.17 -0.18 -0.09 0.03 -0.07 0.01 12 6 -0.02 -0.02 0.01 -0.01 -0.05 0.01 -0.02 -0.05 -0.01 13 1 0.04 0.05 -0.01 0.08 0.10 -0.05 0.16 0.20 -0.09 14 1 0.07 0.12 -0.05 0.17 0.18 -0.09 0.03 0.07 0.01 15 8 0.03 0.02 -0.03 0.01 0.02 -0.02 0.01 0.00 -0.01 16 8 -0.03 0.02 0.03 0.01 -0.02 -0.02 0.01 0.00 -0.01 17 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 18 1 0.00 -0.20 0.00 0.01 0.00 -0.01 -0.03 0.00 0.05 19 1 0.00 -0.17 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 20 6 0.00 -0.04 -0.06 0.00 0.01 0.00 0.00 -0.01 -0.02 21 6 0.00 -0.04 0.06 0.00 -0.01 0.00 0.00 0.01 -0.02 22 1 -0.02 0.31 0.19 -0.01 0.02 0.01 0.00 -0.02 -0.04 23 1 0.02 0.31 -0.19 -0.01 -0.02 0.01 0.00 0.02 -0.04 46 47 48 A A A Frequencies -- 1429.8170 1457.1436 1517.7440 Red. masses -- 1.6312 1.2827 1.0785 Frc consts -- 1.9648 1.6047 1.4638 IR Inten -- 0.5527 10.9744 0.4947 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 -0.09 -0.01 0.00 0.01 -0.01 0.01 0.01 2 6 -0.01 -0.04 0.09 0.01 0.00 -0.01 0.01 0.01 -0.01 3 6 -0.04 0.04 -0.01 0.05 0.02 -0.01 0.01 0.00 0.00 4 1 0.35 -0.18 0.10 -0.21 -0.08 0.01 -0.04 0.01 -0.01 5 6 0.04 0.04 0.01 -0.05 0.02 0.01 -0.01 0.00 0.00 6 1 -0.35 -0.18 -0.10 0.21 -0.08 -0.01 0.04 0.01 0.01 7 1 0.00 -0.04 -0.23 -0.04 0.00 -0.01 -0.01 0.01 0.01 8 1 0.00 -0.04 0.23 0.04 0.00 0.01 0.01 0.01 -0.01 9 6 -0.01 0.03 0.00 0.00 0.00 0.00 0.04 0.04 -0.02 10 1 0.08 -0.19 -0.07 0.01 0.02 0.01 -0.42 -0.24 -0.13 11 1 0.01 -0.07 0.04 0.02 0.00 -0.03 -0.13 -0.24 0.41 12 6 0.01 0.03 0.00 0.00 0.00 0.00 -0.04 0.04 0.02 13 1 -0.08 -0.19 0.07 -0.01 0.02 -0.01 0.42 -0.24 0.13 14 1 -0.01 -0.07 -0.04 -0.02 0.00 0.03 0.13 -0.24 -0.41 15 8 0.01 0.00 -0.01 0.03 -0.01 -0.02 0.00 0.00 0.00 16 8 -0.01 0.00 0.01 -0.03 -0.01 0.02 0.00 0.00 0.00 17 6 0.00 0.01 0.00 0.00 0.12 0.00 0.00 0.00 0.00 18 1 0.00 -0.13 0.00 0.00 -0.60 0.00 0.00 -0.01 0.00 19 1 0.00 -0.11 0.00 0.00 -0.71 0.00 0.00 -0.02 0.00 20 6 -0.01 0.05 0.11 0.00 0.00 0.00 0.00 0.00 -0.01 21 6 0.01 0.05 -0.11 0.00 0.00 0.00 0.00 0.00 0.01 22 1 0.01 -0.39 -0.18 0.00 0.02 0.01 0.00 0.03 0.01 23 1 -0.01 -0.39 0.18 0.00 0.02 -0.01 0.00 0.03 -0.01 49 50 51 A A A Frequencies -- 1536.8340 1580.8233 1693.8041 Red. masses -- 1.0947 1.0964 5.6938 Frc consts -- 1.5234 1.6143 9.6245 IR Inten -- 3.5013 4.6062 1.2275 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 -0.06 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 3 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.01 0.00 4 1 -0.03 0.01 0.00 -0.02 0.01 -0.01 0.05 -0.02 0.01 5 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 -0.01 0.00 6 1 -0.03 -0.01 0.00 -0.02 -0.01 -0.01 0.05 0.02 0.01 7 1 -0.02 -0.01 -0.01 0.00 0.00 -0.01 0.02 0.07 -0.28 8 1 -0.02 0.01 -0.01 0.00 0.00 -0.01 0.02 -0.07 -0.28 9 6 -0.04 -0.04 0.02 0.00 0.00 0.00 0.01 -0.01 0.00 10 1 0.42 0.24 0.14 0.01 0.00 0.00 -0.07 0.00 -0.01 11 1 0.12 0.24 -0.41 0.00 0.00 0.00 -0.03 0.00 0.06 12 6 -0.04 0.04 0.02 0.00 0.00 0.00 0.01 0.01 0.00 13 1 0.42 -0.24 0.14 0.01 0.00 0.00 -0.07 0.00 -0.01 14 1 0.12 -0.24 -0.41 0.00 0.00 0.00 -0.03 0.00 0.06 15 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 -0.07 0.00 0.05 0.00 0.00 0.00 18 1 0.00 0.00 0.01 0.16 0.00 -0.69 0.01 0.00 -0.05 19 1 -0.01 0.00 0.00 0.70 0.00 -0.05 0.04 0.00 0.00 20 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.45 0.05 21 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.45 0.05 22 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.03 -0.12 -0.41 23 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.03 0.12 -0.41 52 53 54 A A A Frequencies -- 3016.8345 3042.5074 3046.0864 Red. masses -- 1.0618 1.0763 1.0775 Frc consts -- 5.6940 5.8703 5.8902 IR Inten -- 105.7484 1.2722 32.7119 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 0.01 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 3 6 0.00 0.00 0.00 0.00 -0.02 -0.04 0.00 -0.02 -0.04 4 1 0.00 -0.01 -0.03 -0.03 0.18 0.44 -0.04 0.19 0.47 5 6 0.00 0.00 0.00 0.00 -0.02 0.04 0.00 -0.02 0.04 6 1 0.00 0.01 -0.03 0.03 0.18 -0.44 0.04 0.19 -0.47 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 0.00 9 6 0.00 0.00 0.00 0.01 0.02 -0.03 -0.01 -0.02 0.03 10 1 0.00 0.00 0.00 -0.02 -0.17 0.46 0.02 0.15 -0.42 11 1 0.00 0.00 0.00 -0.13 -0.06 -0.10 0.14 0.06 0.09 12 6 0.00 0.00 0.00 -0.01 0.02 0.03 0.01 -0.02 -0.03 13 1 0.00 0.00 0.00 0.02 -0.17 -0.46 -0.02 0.15 0.42 14 1 0.00 0.00 0.00 0.13 -0.06 0.10 -0.14 0.06 -0.09 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.02 0.00 0.07 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.33 0.00 0.11 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.12 0.00 -0.92 0.00 0.00 0.00 0.00 0.00 0.00 20 6 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 55 56 57 A A A Frequencies -- 3055.9762 3061.8768 3075.5248 Red. masses -- 1.0733 1.0794 1.1052 Frc consts -- 5.9058 5.9623 6.1593 IR Inten -- 6.0822 102.5213 88.7387 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.01 0.03 0.00 -0.02 -0.04 0.00 0.00 -0.01 4 1 0.03 -0.15 -0.37 -0.04 0.21 0.50 -0.01 0.05 0.13 5 6 0.00 -0.01 0.03 0.00 0.02 -0.04 0.00 0.00 -0.01 6 1 0.03 0.15 -0.37 -0.04 -0.21 0.50 -0.01 -0.05 0.13 7 1 0.00 0.02 0.00 0.00 0.14 0.00 0.00 0.05 0.00 8 1 0.00 -0.02 0.00 0.00 -0.14 0.00 0.00 -0.05 0.00 9 6 0.02 0.02 -0.03 0.01 0.02 -0.02 0.00 0.00 0.00 10 1 -0.02 -0.18 0.50 -0.01 -0.12 0.33 0.00 -0.01 0.02 11 1 -0.18 -0.08 -0.12 -0.15 -0.06 -0.10 -0.02 -0.01 -0.01 12 6 0.02 -0.02 -0.03 0.01 -0.02 -0.02 0.00 0.00 0.00 13 1 -0.02 0.18 0.50 -0.01 0.12 0.33 0.00 0.01 0.02 14 1 -0.18 0.08 -0.12 -0.15 0.06 -0.10 -0.02 0.01 -0.01 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 -0.01 0.01 0.00 0.01 -0.08 0.00 -0.05 18 1 0.06 0.00 0.02 -0.16 0.00 -0.05 0.89 0.00 0.25 19 1 0.00 0.00 0.05 -0.01 0.00 -0.10 0.02 0.00 0.31 20 6 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 58 59 60 A A A Frequencies -- 3093.6364 3098.6344 3100.2410 Red. masses -- 1.0978 1.0874 1.0885 Frc consts -- 6.1902 6.1515 6.1639 IR Inten -- 3.1547 68.6147 10.5636 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.00 -0.05 0.00 0.00 0.06 0.00 2 6 0.00 -0.02 0.00 0.00 -0.05 0.00 0.00 -0.06 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 4 1 0.00 0.01 0.03 0.00 0.02 0.05 0.00 -0.04 -0.10 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 6 1 0.00 0.01 -0.03 0.00 0.02 -0.05 0.00 0.04 -0.10 7 1 0.00 0.29 0.01 -0.01 0.63 0.02 -0.01 0.68 0.02 8 1 0.00 0.29 -0.01 0.01 0.63 -0.02 -0.01 -0.68 0.02 9 6 0.04 0.01 0.04 -0.02 -0.01 -0.02 0.00 0.00 0.01 10 1 0.02 0.08 -0.22 0.00 -0.02 0.05 0.01 0.04 -0.12 11 1 -0.47 -0.21 -0.30 0.23 0.10 0.15 -0.03 -0.01 -0.02 12 6 -0.04 0.01 -0.04 0.02 -0.01 0.02 0.00 0.00 0.01 13 1 -0.02 0.08 0.22 0.00 -0.02 -0.05 0.01 -0.04 -0.12 14 1 0.47 -0.21 0.30 -0.23 0.10 -0.15 -0.03 0.01 -0.02 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 -0.01 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 20 6 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 -0.01 0.02 0.00 -0.03 0.04 0.00 0.03 -0.03 23 1 0.00 -0.01 -0.02 0.00 -0.03 -0.04 0.00 -0.03 -0.03 61 62 63 A A A Frequencies -- 3113.3681 3185.4412 3207.5947 Red. masses -- 1.1002 1.0858 1.1018 Frc consts -- 6.2834 6.4912 6.6791 IR Inten -- 45.4523 7.6555 26.1153 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.01 0.02 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 0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.09 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 8 1 0.00 -0.09 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 9 6 -0.04 -0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.02 -0.10 0.26 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.51 0.23 0.32 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.04 0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.02 0.10 0.26 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.51 -0.23 0.32 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 20 6 0.00 0.00 0.00 0.00 0.03 -0.05 0.00 -0.04 0.05 21 6 0.00 0.00 0.00 0.00 0.03 0.05 0.00 0.04 0.05 22 1 0.00 0.01 -0.01 -0.04 -0.39 0.58 0.04 0.40 -0.58 23 1 0.00 -0.01 -0.01 0.04 -0.39 -0.58 0.04 -0.40 -0.58 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 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 -- 884.351791552.751391703.80370 X 0.99968 0.00000 -0.02523 Y 0.00000 1.00000 0.00000 Z 0.02523 0.00000 0.99968 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09794 0.05578 0.05084 Rotational constants (GHZ): 2.04075 1.16229 1.05924 Zero-point vibrational energy 525095.4 (Joules/Mol) 125.50081 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 118.00 258.75 318.86 321.04 490.32 (Kelvin) 502.70 587.51 694.64 817.75 922.78 939.27 1056.07 1071.07 1139.13 1169.05 1200.93 1236.38 1245.78 1318.28 1380.74 1397.66 1435.32 1438.11 1443.44 1489.14 1511.72 1519.23 1594.85 1603.93 1640.80 1658.68 1691.92 1720.50 1744.15 1759.59 1816.31 1829.95 1847.65 1908.65 1934.04 1953.64 1955.55 1969.75 1981.47 2038.40 2057.19 2096.50 2183.69 2211.16 2274.45 2437.00 4340.55 4377.48 4382.63 4396.86 4405.35 4424.99 4451.05 4458.24 4460.55 4479.44 4583.13 4615.01 Zero-point correction= 0.199998 (Hartree/Particle) Thermal correction to Energy= 0.208131 Thermal correction to Enthalpy= 0.209076 Thermal correction to Gibbs Free Energy= 0.167018 Sum of electronic and zero-point Energies= -500.385711 Sum of electronic and thermal Energies= -500.377578 Sum of electronic and thermal Enthalpies= -500.376634 Sum of electronic and thermal Free Energies= -500.418692 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.604 33.799 88.518 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.238 Vibrational 128.827 27.837 18.313 Vibration 1 0.600 1.961 3.842 Vibration 2 0.629 1.867 2.330 Vibration 3 0.648 1.808 1.946 Vibration 4 0.649 1.806 1.934 Vibration 5 0.720 1.594 1.208 Vibration 6 0.727 1.576 1.169 Vibration 7 0.773 1.452 0.932 Vibration 8 0.839 1.288 0.703 Vibration 9 0.924 1.100 0.507 Q Log10(Q) Ln(Q) Total Bot 0.150444D-76 -76.822625 -176.890632 Total V=0 0.147909D+16 15.169994 34.930203 Vib (Bot) 0.372714D-90 -90.428624 -208.219602 Vib (Bot) 1 0.251026D+01 0.399719 0.920386 Vib (Bot) 2 0.111687D+01 0.048001 0.110527 Vib (Bot) 3 0.891917D+00 -0.049676 -0.114382 Vib (Bot) 4 0.885307D+00 -0.052906 -0.121821 Vib (Bot) 5 0.544597D+00 -0.263925 -0.607709 Vib (Bot) 6 0.528260D+00 -0.277153 -0.638168 Vib (Bot) 7 0.433808D+00 -0.362703 -0.835154 Vib (Bot) 8 0.345575D+00 -0.461457 -1.062544 Vib (Bot) 9 0.271221D+00 -0.566676 -1.304820 Vib (V=0) 0.366434D+02 1.563995 3.601232 Vib (V=0) 1 0.305957D+01 0.485660 1.118275 Vib (V=0) 2 0.172368D+01 0.236456 0.544461 Vib (V=0) 3 0.152250D+01 0.182559 0.420357 Vib (V=0) 4 0.151674D+01 0.180912 0.416566 Vib (V=0) 5 0.123931D+01 0.093182 0.214558 Vib (V=0) 6 0.122736D+01 0.088973 0.204869 Vib (V=0) 7 0.116196D+01 0.065191 0.150107 Vib (V=0) 8 0.110780D+01 0.044462 0.102377 Vib (V=0) 9 0.106882D+01 0.028906 0.066559 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.547545D+06 5.738420 13.213200 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023381 -0.000008351 0.000014105 2 6 0.000018475 0.000006113 0.000017699 3 6 -0.000000327 0.000013227 0.000018389 4 1 0.000002163 0.000000264 -0.000001096 5 6 0.000003655 -0.000010523 0.000015085 6 1 0.000002636 0.000000166 -0.000001705 7 1 0.000000981 -0.000001199 0.000001784 8 1 0.000001489 0.000000896 0.000001330 9 6 -0.000014535 0.000008121 -0.000001316 10 1 -0.000000458 -0.000001107 0.000002178 11 1 0.000004277 -0.000000929 -0.000000186 12 6 -0.000013679 -0.000008308 -0.000001977 13 1 -0.000000531 0.000001198 0.000002163 14 1 0.000004317 0.000000828 -0.000000112 15 8 -0.000008226 0.000004937 0.000001026 16 8 -0.000009075 -0.000005027 0.000000650 17 6 0.000007568 0.000000023 -0.000005081 18 1 -0.000003589 0.000000044 -0.000008952 19 1 -0.000006794 -0.000000038 -0.000011527 20 6 -0.000001750 0.000011972 -0.000023430 21 6 -0.000002290 -0.000012233 -0.000022805 22 1 -0.000003880 -0.000000200 0.000001894 23 1 -0.000003807 0.000000124 0.000001884 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023430 RMS 0.000008471 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000022744 RMS 0.000004343 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00160 0.00354 0.00463 0.01043 0.01355 Eigenvalues --- 0.01947 0.02189 0.02606 0.02745 0.03355 Eigenvalues --- 0.03884 0.04075 0.04080 0.04212 0.04365 Eigenvalues --- 0.04564 0.04953 0.05620 0.06003 0.06335 Eigenvalues --- 0.06823 0.06829 0.07810 0.08036 0.08551 Eigenvalues --- 0.08625 0.08783 0.09607 0.09855 0.10490 Eigenvalues --- 0.10781 0.11098 0.11203 0.11523 0.12400 Eigenvalues --- 0.17099 0.17397 0.19647 0.20339 0.22138 Eigenvalues --- 0.22976 0.24100 0.24605 0.24665 0.27051 Eigenvalues --- 0.27547 0.29846 0.30179 0.31517 0.32393 Eigenvalues --- 0.32907 0.32979 0.33284 0.33619 0.33939 Eigenvalues --- 0.34010 0.34079 0.34312 0.35091 0.35991 Eigenvalues --- 0.36084 0.39995 0.53282 Angle between quadratic step and forces= 66.86 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00017404 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 2.92777 -0.00001 0.00000 -0.00008 -0.00008 2.92769 R2 2.06720 0.00000 0.00000 0.00000 0.00000 2.06721 R3 2.94268 0.00001 0.00000 0.00008 0.00008 2.94276 R4 2.85565 -0.00002 0.00000 -0.00009 -0.00009 2.85556 R5 2.92774 0.00000 0.00000 -0.00004 -0.00004 2.92769 R6 2.06720 0.00000 0.00000 0.00000 0.00000 2.06721 R7 2.94268 0.00001 0.00000 0.00008 0.00008 2.94276 R8 2.85565 -0.00002 0.00000 -0.00009 -0.00009 2.85556 R9 2.07311 0.00000 0.00000 0.00001 0.00001 2.07312 R10 2.93584 0.00001 0.00000 0.00002 0.00002 2.93587 R11 2.69306 -0.00001 0.00000 -0.00005 -0.00005 2.69301 R12 2.07311 0.00000 0.00000 0.00001 0.00001 2.07312 R13 2.69306 -0.00001 0.00000 -0.00005 -0.00005 2.69301 R14 2.07387 0.00000 0.00000 0.00000 0.00000 2.07387 R15 2.06759 0.00000 0.00000 -0.00001 -0.00001 2.06758 R16 2.94052 0.00000 0.00000 -0.00002 -0.00002 2.94050 R17 2.07387 0.00000 0.00000 0.00000 0.00000 2.07387 R18 2.06759 0.00000 0.00000 -0.00001 -0.00001 2.06758 R19 2.67112 -0.00001 0.00000 -0.00001 -0.00001 2.67110 R20 2.67112 -0.00001 0.00000 -0.00001 -0.00001 2.67110 R21 2.07262 0.00000 0.00000 0.00000 0.00000 2.07262 R22 2.07827 -0.00001 0.00000 -0.00002 -0.00002 2.07824 R23 2.52981 0.00001 0.00000 0.00001 0.00001 2.52982 R24 2.05349 0.00000 0.00000 0.00000 0.00000 2.05350 R25 2.05349 0.00000 0.00000 0.00000 0.00000 2.05350 A1 1.91609 0.00000 0.00000 0.00001 0.00001 1.91609 A2 1.85148 0.00000 0.00000 -0.00001 -0.00001 1.85147 A3 1.89939 0.00000 0.00000 0.00006 0.00006 1.89946 A4 1.93859 0.00000 0.00000 0.00000 0.00000 1.93859 A5 1.96486 0.00000 0.00000 0.00001 0.00001 1.96487 A6 1.88952 -0.00001 0.00000 -0.00006 -0.00006 1.88946 A7 1.91608 0.00000 0.00000 0.00001 0.00001 1.91609 A8 1.85148 0.00000 0.00000 -0.00001 -0.00001 1.85147 A9 1.89940 0.00000 0.00000 0.00005 0.00005 1.89946 A10 1.93859 0.00000 0.00000 0.00000 0.00000 1.93859 A11 1.96486 0.00000 0.00000 0.00001 0.00001 1.96487 A12 1.88952 0.00000 0.00000 -0.00006 -0.00006 1.88946 A13 1.90859 0.00000 0.00000 0.00000 0.00000 1.90859 A14 1.91153 0.00000 0.00000 0.00001 0.00001 1.91154 A15 1.98519 0.00001 0.00000 0.00002 0.00002 1.98521 A16 1.95472 0.00000 0.00000 -0.00003 -0.00003 1.95468 A17 1.87232 0.00000 0.00000 0.00000 0.00000 1.87232 A18 1.83127 0.00000 0.00000 0.00001 0.00001 1.83128 A19 1.91153 0.00000 0.00000 0.00000 0.00000 1.91154 A20 1.90859 0.00000 0.00000 0.00000 0.00000 1.90859 A21 1.98520 0.00001 0.00000 0.00002 0.00002 1.98521 A22 1.95472 0.00000 0.00000 -0.00003 -0.00003 1.95468 A23 1.83127 0.00000 0.00000 0.00001 0.00001 1.83128 A24 1.87232 0.00000 0.00000 0.00000 0.00000 1.87232 A25 1.91182 0.00000 0.00000 -0.00001 -0.00001 1.91181 A26 1.90637 0.00000 0.00000 -0.00004 -0.00004 1.90633 A27 1.90889 0.00000 0.00000 -0.00001 -0.00001 1.90889 A28 1.86462 0.00000 0.00000 0.00000 0.00000 1.86462 A29 1.93457 0.00000 0.00000 0.00002 0.00002 1.93459 A30 1.93695 0.00000 0.00000 0.00003 0.00003 1.93698 A31 1.90889 0.00000 0.00000 0.00000 0.00000 1.90889 A32 1.91182 0.00000 0.00000 -0.00001 -0.00001 1.91181 A33 1.90637 0.00000 0.00000 -0.00004 -0.00004 1.90633 A34 1.93457 0.00000 0.00000 0.00002 0.00002 1.93459 A35 1.93695 0.00000 0.00000 0.00003 0.00003 1.93698 A36 1.86462 0.00000 0.00000 0.00000 0.00000 1.86462 A37 1.89818 0.00000 0.00000 0.00005 0.00005 1.89823 A38 1.89818 0.00000 0.00000 0.00005 0.00005 1.89823 A39 1.88559 0.00001 0.00000 0.00005 0.00005 1.88564 A40 1.89921 0.00000 0.00000 -0.00001 -0.00001 1.89920 A41 1.92907 -0.00001 0.00000 -0.00006 -0.00006 1.92901 A42 1.89921 0.00000 0.00000 -0.00001 -0.00001 1.89920 A43 1.92907 -0.00001 0.00000 -0.00006 -0.00006 1.92901 A44 1.92090 0.00001 0.00000 0.00007 0.00007 1.92097 A45 1.99732 0.00000 0.00000 0.00001 0.00001 1.99734 A46 2.12071 0.00000 0.00000 0.00001 0.00001 2.12072 A47 2.16515 0.00000 0.00000 -0.00003 -0.00003 2.16512 A48 1.99733 0.00000 0.00000 0.00001 0.00001 1.99734 A49 2.12071 0.00000 0.00000 0.00001 0.00001 2.12072 A50 2.16515 0.00000 0.00000 -0.00003 -0.00003 2.16512 D1 -1.03112 0.00000 0.00000 -0.00005 -0.00005 -1.03116 D2 3.10398 0.00000 0.00000 -0.00001 -0.00001 3.10397 D3 1.06141 0.00000 0.00000 -0.00004 -0.00004 1.06137 D4 1.06486 0.00000 0.00000 -0.00005 -0.00005 1.06481 D5 -1.08322 0.00000 0.00000 -0.00002 -0.00002 -1.08324 D6 -3.12580 0.00000 0.00000 -0.00005 -0.00005 -3.12585 D7 3.09443 0.00000 0.00000 -0.00010 -0.00010 3.09433 D8 0.94634 0.00000 0.00000 -0.00006 -0.00006 0.94628 D9 -1.09623 0.00000 0.00000 -0.00009 -0.00009 -1.09632 D10 1.08147 0.00000 0.00000 0.00001 0.00001 1.08148 D11 -1.04202 0.00000 0.00000 -0.00001 -0.00001 -1.04203 D12 -3.07872 0.00000 0.00000 0.00001 0.00001 -3.07871 D13 -3.12045 0.00000 0.00000 0.00001 0.00001 -3.12044 D14 1.03925 0.00000 0.00000 -0.00001 -0.00001 1.03924 D15 -0.99746 0.00000 0.00000 0.00002 0.00002 -0.99744 D16 -0.95475 0.00000 0.00000 -0.00003 -0.00003 -0.95477 D17 -3.07824 0.00000 0.00000 -0.00004 -0.00004 -3.07828 D18 1.16824 0.00000 0.00000 -0.00002 -0.00002 1.16822 D19 -0.99707 0.00000 0.00000 0.00005 0.00005 -0.99702 D20 2.14344 0.00000 0.00000 0.00027 0.00027 2.14371 D21 -3.12536 0.00000 0.00000 0.00000 0.00000 -3.12536 D22 0.01515 0.00000 0.00000 0.00021 0.00021 0.01536 D23 1.00794 0.00000 0.00000 0.00004 0.00004 1.00798 D24 -2.13473 0.00000 0.00000 0.00026 0.00026 -2.13448 D25 -3.10397 0.00000 0.00000 0.00000 0.00000 -3.10397 D26 1.03112 0.00000 0.00000 0.00004 0.00004 1.03116 D27 -1.06140 0.00000 0.00000 0.00003 0.00003 -1.06137 D28 1.08324 0.00000 0.00000 0.00000 0.00000 1.08324 D29 -1.06485 0.00000 0.00000 0.00004 0.00004 -1.06481 D30 3.12582 0.00000 0.00000 0.00003 0.00003 3.12585 D31 -0.94634 0.00000 0.00000 0.00005 0.00005 -0.94628 D32 -3.09442 0.00000 0.00000 0.00009 0.00009 -3.09433 D33 1.09624 0.00000 0.00000 0.00008 0.00008 1.09632 D34 1.04201 0.00000 0.00000 0.00001 0.00001 1.04203 D35 3.07872 0.00000 0.00000 -0.00001 -0.00001 3.07871 D36 -1.08148 0.00000 0.00000 0.00000 0.00000 -1.08148 D37 -1.03925 0.00000 0.00000 0.00001 0.00001 -1.03924 D38 0.99746 0.00000 0.00000 -0.00002 -0.00002 0.99744 D39 3.12045 0.00000 0.00000 -0.00001 -0.00001 3.12044 D40 3.07824 0.00000 0.00000 0.00004 0.00004 3.07828 D41 -1.16824 0.00000 0.00000 0.00002 0.00002 -1.16822 D42 0.95475 0.00000 0.00000 0.00003 0.00003 0.95478 D43 0.99708 0.00000 0.00000 -0.00006 -0.00006 0.99702 D44 -2.14344 0.00000 0.00000 -0.00027 -0.00027 -2.14371 D45 3.12537 0.00000 0.00000 -0.00001 -0.00001 3.12536 D46 -0.01515 0.00000 0.00000 -0.00021 -0.00021 -0.01536 D47 -1.00794 0.00000 0.00000 -0.00005 -0.00005 -1.00798 D48 2.13473 0.00000 0.00000 -0.00025 -0.00025 2.13448 D49 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D50 2.12052 0.00000 0.00000 -0.00001 -0.00001 2.12052 D51 -2.13723 -0.00001 0.00000 -0.00002 -0.00002 -2.13724 D52 -2.12054 0.00000 0.00000 0.00003 0.00003 -2.12052 D53 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D54 2.02542 0.00000 0.00000 0.00000 0.00000 2.02542 D55 2.13720 0.00001 0.00000 0.00004 0.00004 2.13724 D56 -2.02545 0.00000 0.00000 0.00002 0.00002 -2.02542 D57 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D58 1.86436 0.00000 0.00000 0.00027 0.00027 1.86462 D59 -2.30590 0.00000 0.00000 0.00027 0.00027 -2.30563 D60 -0.22435 0.00000 0.00000 0.00024 0.00024 -0.22411 D61 -1.86434 0.00000 0.00000 -0.00028 -0.00028 -1.86462 D62 0.22437 0.00000 0.00000 -0.00026 -0.00026 0.22411 D63 2.30592 0.00000 0.00000 -0.00030 -0.00030 2.30563 D64 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D65 2.10971 0.00000 0.00000 0.00000 0.00000 2.10971 D66 -2.10444 0.00000 0.00000 0.00003 0.00003 -2.10441 D67 -2.10971 0.00000 0.00000 0.00000 0.00000 -2.10971 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.06903 0.00000 0.00000 0.00004 0.00004 2.06907 D70 2.10444 0.00000 0.00000 -0.00003 -0.00003 2.10441 D71 -2.06904 0.00000 0.00000 -0.00003 -0.00003 -2.06907 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 -0.37460 0.00000 0.00000 0.00043 0.00043 -0.37418 D74 -2.43392 0.00000 0.00000 0.00041 0.00041 -2.43351 D75 1.73803 0.00000 0.00000 0.00036 0.00036 1.73838 D76 0.37459 0.00000 0.00000 -0.00042 -0.00042 0.37418 D77 2.43391 0.00000 0.00000 -0.00040 -0.00040 2.43351 D78 -1.73804 0.00000 0.00000 -0.00035 -0.00035 -1.73838 D79 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D80 3.14048 0.00000 0.00000 0.00022 0.00022 3.14070 D81 -3.14048 0.00000 0.00000 -0.00022 -0.00022 -3.14070 D82 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001129 0.001800 YES RMS Displacement 0.000174 0.001200 YES Predicted change in Energy=-1.510729D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.5493 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0939 -DE/DX = 0.0 ! ! R3 R(1,12) 1.5572 -DE/DX = 0.0 ! ! R4 R(1,20) 1.5111 -DE/DX = 0.0 ! ! R5 R(2,5) 1.5493 -DE/DX = 0.0 ! ! R6 R(2,7) 1.0939 -DE/DX = 0.0 ! ! R7 R(2,9) 1.5572 -DE/DX = 0.0 ! ! R8 R(2,21) 1.5111 -DE/DX = 0.0 ! ! R9 R(3,4) 1.097 -DE/DX = 0.0 ! ! R10 R(3,5) 1.5536 -DE/DX = 0.0 ! ! R11 R(3,16) 1.4251 -DE/DX = 0.0 ! ! R12 R(5,6) 1.097 -DE/DX = 0.0 ! ! R13 R(5,15) 1.4251 -DE/DX = 0.0 ! ! R14 R(9,10) 1.0974 -DE/DX = 0.0 ! ! R15 R(9,11) 1.0941 -DE/DX = 0.0 ! ! R16 R(9,12) 1.5561 -DE/DX = 0.0 ! ! R17 R(12,13) 1.0974 -DE/DX = 0.0 ! ! R18 R(12,14) 1.0941 -DE/DX = 0.0 ! ! R19 R(15,17) 1.4135 -DE/DX = 0.0 ! ! R20 R(16,17) 1.4135 -DE/DX = 0.0 ! ! R21 R(17,18) 1.0968 -DE/DX = 0.0 ! ! R22 R(17,19) 1.0998 -DE/DX = 0.0 ! ! R23 R(20,21) 1.3387 -DE/DX = 0.0 ! ! R24 R(20,22) 1.0867 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0867 -DE/DX = 0.0 ! ! A1 A(3,1,8) 109.7836 -DE/DX = 0.0 ! ! A2 A(3,1,12) 106.0818 -DE/DX = 0.0 ! ! A3 A(3,1,20) 108.8272 -DE/DX = 0.0 ! ! A4 A(8,1,12) 111.073 -DE/DX = 0.0 ! ! A5 A(8,1,20) 112.5782 -DE/DX = 0.0 ! ! A6 A(12,1,20) 108.2616 -DE/DX = 0.0 ! ! A7 A(5,2,7) 109.7834 -DE/DX = 0.0 ! ! A8 A(5,2,9) 106.0819 -DE/DX = 0.0 ! ! A9 A(5,2,21) 108.8277 -DE/DX = 0.0 ! ! A10 A(7,2,9) 111.0729 -DE/DX = 0.0 ! ! A11 A(7,2,21) 112.5781 -DE/DX = 0.0 ! ! A12 A(9,2,21) 108.2615 -DE/DX = 0.0 ! ! A13 A(1,3,4) 109.3544 -DE/DX = 0.0 ! ! A14 A(1,3,5) 109.5227 -DE/DX = 0.0 ! ! A15 A(1,3,16) 113.7432 -DE/DX = 0.0 ! ! A16 A(4,3,5) 111.997 -DE/DX = 0.0 ! ! A17 A(4,3,16) 107.2761 -DE/DX = 0.0 ! ! A18 A(5,3,16) 104.9238 -DE/DX = 0.0 ! ! A19 A(2,5,3) 109.5229 -DE/DX = 0.0 ! ! A20 A(2,5,6) 109.3542 -DE/DX = 0.0 ! ! A21 A(2,5,15) 113.7434 -DE/DX = 0.0 ! ! A22 A(3,5,6) 111.9971 -DE/DX = 0.0 ! ! A23 A(3,5,15) 104.9238 -DE/DX = 0.0 ! ! A24 A(6,5,15) 107.2759 -DE/DX = 0.0 ! ! A25 A(2,9,10) 109.5391 -DE/DX = 0.0 ! ! A26 A(2,9,11) 109.2269 -DE/DX = 0.0 ! ! A27 A(2,9,12) 109.3716 -DE/DX = 0.0 ! ! A28 A(10,9,11) 106.8348 -DE/DX = 0.0 ! ! A29 A(10,9,12) 110.843 -DE/DX = 0.0 ! ! A30 A(11,9,12) 110.979 -DE/DX = 0.0 ! ! A31 A(1,12,9) 109.3715 -DE/DX = 0.0 ! ! A32 A(1,12,13) 109.539 -DE/DX = 0.0 ! ! A33 A(1,12,14) 109.2271 -DE/DX = 0.0 ! ! A34 A(9,12,13) 110.8429 -DE/DX = 0.0 ! ! A35 A(9,12,14) 110.9791 -DE/DX = 0.0 ! ! A36 A(13,12,14) 106.8348 -DE/DX = 0.0 ! ! A37 A(5,15,17) 108.7575 -DE/DX = 0.0 ! ! A38 A(3,16,17) 108.7575 -DE/DX = 0.0 ! ! A39 A(15,17,16) 108.0364 -DE/DX = 0.0 ! ! A40 A(15,17,18) 108.8166 -DE/DX = 0.0 ! ! A41 A(15,17,19) 110.5276 -DE/DX = 0.0 ! ! A42 A(16,17,18) 108.8167 -DE/DX = 0.0 ! ! A43 A(16,17,19) 110.5275 -DE/DX = 0.0 ! ! A44 A(18,17,19) 110.0594 -DE/DX = 0.0 ! ! A45 A(1,20,21) 114.4382 -DE/DX = 0.0 ! ! A46 A(1,20,22) 121.5077 -DE/DX = 0.0 ! ! A47 A(21,20,22) 124.054 -DE/DX = 0.0 ! ! A48 A(2,21,20) 114.4384 -DE/DX = 0.0 ! ! A49 A(2,21,23) 121.5076 -DE/DX = 0.0 ! ! A50 A(20,21,23) 124.054 -DE/DX = 0.0 ! ! D1 D(8,1,3,4) -59.0787 -DE/DX = 0.0 ! ! D2 D(8,1,3,5) 177.8451 -DE/DX = 0.0 ! ! D3 D(8,1,3,16) 60.8141 -DE/DX = 0.0 ! ! D4 D(12,1,3,4) 61.012 -DE/DX = 0.0 ! ! D5 D(12,1,3,5) -62.0642 -DE/DX = 0.0 ! ! D6 D(12,1,3,16) -179.0952 -DE/DX = 0.0 ! ! D7 D(20,1,3,4) 177.2978 -DE/DX = 0.0 ! ! D8 D(20,1,3,5) 54.2216 -DE/DX = 0.0 ! ! D9 D(20,1,3,16) -62.8094 -DE/DX = 0.0 ! ! D10 D(3,1,12,9) 61.9638 -DE/DX = 0.0 ! ! D11 D(3,1,12,13) -59.7032 -DE/DX = 0.0 ! ! D12 D(3,1,12,14) -176.3978 -DE/DX = 0.0 ! ! D13 D(8,1,12,9) -178.7885 -DE/DX = 0.0 ! ! D14 D(8,1,12,13) 59.5445 -DE/DX = 0.0 ! ! D15 D(8,1,12,14) -57.1501 -DE/DX = 0.0 ! ! D16 D(20,1,12,9) -54.7029 -DE/DX = 0.0 ! ! D17 D(20,1,12,13) -176.3699 -DE/DX = 0.0 ! ! D18 D(20,1,12,14) 66.9354 -DE/DX = 0.0 ! ! D19 D(3,1,20,21) -57.1279 -DE/DX = 0.0 ! ! D20 D(3,1,20,22) 122.8101 -DE/DX = 0.0 ! ! D21 D(8,1,20,21) -179.0699 -DE/DX = 0.0 ! ! D22 D(8,1,20,22) 0.8681 -DE/DX = 0.0 ! ! D23 D(12,1,20,21) 57.7508 -DE/DX = 0.0 ! ! D24 D(12,1,20,22) -122.3113 -DE/DX = 0.0 ! ! D25 D(7,2,5,3) -177.8446 -DE/DX = 0.0 ! ! D26 D(7,2,5,6) 59.0791 -DE/DX = 0.0 ! ! D27 D(7,2,5,15) -60.8135 -DE/DX = 0.0 ! ! D28 D(9,2,5,3) 62.0649 -DE/DX = 0.0 ! ! D29 D(9,2,5,6) -61.0114 -DE/DX = 0.0 ! ! D30 D(9,2,5,15) 179.0961 -DE/DX = 0.0 ! ! D31 D(21,2,5,3) -54.221 -DE/DX = 0.0 ! ! D32 D(21,2,5,6) -177.2973 -DE/DX = 0.0 ! ! D33 D(21,2,5,15) 62.8101 -DE/DX = 0.0 ! ! D34 D(5,2,9,10) 59.7028 -DE/DX = 0.0 ! ! D35 D(5,2,9,11) 176.3975 -DE/DX = 0.0 ! ! D36 D(5,2,9,12) -61.9643 -DE/DX = 0.0 ! ! D37 D(7,2,9,10) -59.5445 -DE/DX = 0.0 ! ! D38 D(7,2,9,11) 57.1501 -DE/DX = 0.0 ! ! D39 D(7,2,9,12) 178.7883 -DE/DX = 0.0 ! ! D40 D(21,2,9,10) 176.3701 -DE/DX = 0.0 ! ! D41 D(21,2,9,11) -66.9353 -DE/DX = 0.0 ! ! D42 D(21,2,9,12) 54.7029 -DE/DX = 0.0 ! ! D43 D(5,2,21,20) 57.1285 -DE/DX = 0.0 ! ! D44 D(5,2,21,23) -122.8098 -DE/DX = 0.0 ! ! D45 D(7,2,21,20) 179.0704 -DE/DX = 0.0 ! ! D46 D(7,2,21,23) -0.8679 -DE/DX = 0.0 ! ! D47 D(9,2,21,20) -57.7505 -DE/DX = 0.0 ! ! D48 D(9,2,21,23) 122.3112 -DE/DX = 0.0 ! ! D49 D(1,3,5,2) -0.0004 -DE/DX = 0.0 ! ! D50 D(1,3,5,6) 121.4971 -DE/DX = 0.0 ! ! D51 D(1,3,5,15) -122.454 -DE/DX = 0.0 ! ! D52 D(4,3,5,2) -121.4982 -DE/DX = 0.0 ! ! D53 D(4,3,5,6) -0.0006 -DE/DX = 0.0 ! ! D54 D(4,3,5,15) 116.0483 -DE/DX = 0.0 ! ! D55 D(16,3,5,2) 122.4528 -DE/DX = 0.0 ! ! D56 D(16,3,5,6) -116.0496 -DE/DX = 0.0 ! ! D57 D(16,3,5,15) -0.0007 -DE/DX = 0.0 ! ! D58 D(1,3,16,17) 106.8197 -DE/DX = 0.0 ! ! D59 D(4,3,16,17) -132.1184 -DE/DX = 0.0 ! ! D60 D(5,3,16,17) -12.8541 -DE/DX = 0.0 ! ! D61 D(2,5,15,17) -106.8188 -DE/DX = 0.0 ! ! D62 D(3,5,15,17) 12.8553 -DE/DX = 0.0 ! ! D63 D(6,5,15,17) 132.1196 -DE/DX = 0.0 ! ! D64 D(2,9,12,1) -0.0001 -DE/DX = 0.0 ! ! D65 D(2,9,12,13) 120.8773 -DE/DX = 0.0 ! ! D66 D(2,9,12,14) -120.5757 -DE/DX = 0.0 ! ! D67 D(10,9,12,1) -120.8777 -DE/DX = 0.0 ! ! D68 D(10,9,12,13) -0.0003 -DE/DX = 0.0 ! ! D69 D(10,9,12,14) 118.5467 -DE/DX = 0.0 ! ! D70 D(11,9,12,1) 120.5753 -DE/DX = 0.0 ! ! D71 D(11,9,12,13) -118.5472 -DE/DX = 0.0 ! ! D72 D(11,9,12,14) -0.0002 -DE/DX = 0.0 ! ! D73 D(5,15,17,16) -21.4631 -DE/DX = 0.0 ! ! D74 D(5,15,17,18) -139.4532 -DE/DX = 0.0 ! ! D75 D(5,15,17,19) 99.5816 -DE/DX = 0.0 ! ! D76 D(3,16,17,15) 21.4626 -DE/DX = 0.0 ! ! D77 D(3,16,17,18) 139.4526 -DE/DX = 0.0 ! ! D78 D(3,16,17,19) -99.5822 -DE/DX = 0.0 ! ! D79 D(1,20,21,2) -0.0002 -DE/DX = 0.0 ! ! D80 D(1,20,21,23) 179.9364 -DE/DX = 0.0 ! ! D81 D(22,20,21,2) -179.9363 -DE/DX = 0.0 ! ! 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381,-0.00000012,-0.00000188|||@ THERE IS NO CURE FOR BIRTH AND DEATH SAVE TO ENJOY THE INTERVAL. -- GEORGE SANTAYANA Job cpu time: 0 days 0 hours 44 minutes 13.0 seconds. File lengths (MBytes): RWF= 101 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Sun Dec 17 17:36:10 2017.