Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4928. 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 22-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exe rcise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_Minimise_pm6_2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(modredundant,noeigen) freq pm6 geom=connectivity integral=grid= ultrafine ---------------------------------------------------------------------- 1/11=1,14=-1,18=120,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.89756 -0.55384 1.67528 C -0.99672 -1.17903 0.30324 C -2.29971 -0.66247 -0.37533 C -2.29971 0.89351 -0.37534 C -0.99672 1.41008 0.30322 C -0.89756 0.78491 1.67527 H -0.83187 -1.16222 2.57326 H -0.9779 -2.27228 0.33739 H -2.36 -1.05301 -1.39916 H -2.36001 1.28404 -1.39918 H -0.97791 2.50333 0.33736 H -0.83187 1.39331 2.57324 C 0.77705 0.78231 -0.83681 O 2.08009 0.96111 -0.28848 C 2.59456 -0.30224 0.08211 C 0.65227 -0.74704 -1.08136 H 3.65617 -0.34535 -0.18995 H 2.47492 -0.46535 1.16309 O 1.89638 -1.29055 -0.64855 H -3.16686 1.28526 0.16478 H -3.16686 -1.05422 0.16479 H 0.73647 1.3528 -1.77299 H 0.54568 -0.98543 -2.14689 Add virtual bond connecting atoms C13 and C5 Dist= 4.16D+00. Add virtual bond connecting atoms C16 and C2 Dist= 4.15D+00. The following ModRedundant input section has been read: B 5 13 F B 2 16 A GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.511 estimate D2E/DX2 ! ! R2 R(1,6) 1.3387 estimate D2E/DX2 ! ! R3 R(1,7) 1.0866 estimate D2E/DX2 ! ! R4 R(2,3) 1.5573 estimate D2E/DX2 ! ! R5 R(2,8) 1.0939 estimate D2E/DX2 ! ! R6 R(2,16) 2.1961 estimate D2E/DX2 ! ! R7 R(3,4) 1.556 estimate D2E/DX2 ! ! R8 R(3,9) 1.0974 estimate D2E/DX2 ! ! R9 R(3,21) 1.0941 estimate D2E/DX2 ! ! R10 R(4,5) 1.5573 estimate D2E/DX2 ! ! R11 R(4,10) 1.0974 estimate D2E/DX2 ! ! R12 R(4,20) 1.0941 estimate D2E/DX2 ! ! R13 R(5,6) 1.511 estimate D2E/DX2 ! ! R14 R(5,11) 1.0939 estimate D2E/DX2 ! ! R15 R(5,13) 2.2 Frozen ! ! R16 R(6,12) 1.0866 estimate D2E/DX2 ! ! R17 R(13,14) 1.425 estimate D2E/DX2 ! ! R18 R(13,16) 1.5538 estimate D2E/DX2 ! ! R19 R(13,22) 1.0971 estimate D2E/DX2 ! ! R20 R(14,15) 1.4135 estimate D2E/DX2 ! ! R21 R(15,17) 1.0968 estimate D2E/DX2 ! ! R22 R(15,18) 1.0997 estimate D2E/DX2 ! ! R23 R(15,19) 1.4135 estimate D2E/DX2 ! ! R24 R(16,19) 1.425 estimate D2E/DX2 ! ! R25 R(16,23) 1.0971 estimate D2E/DX2 ! ! A1 A(2,1,6) 114.4404 estimate D2E/DX2 ! ! A2 A(2,1,7) 121.5124 estimate D2E/DX2 ! ! A3 A(6,1,7) 124.0472 estimate D2E/DX2 ! ! A4 A(1,2,3) 108.2599 estimate D2E/DX2 ! ! A5 A(1,2,8) 112.5825 estimate D2E/DX2 ! ! A6 A(1,2,16) 116.2206 estimate D2E/DX2 ! ! A7 A(3,2,8) 111.069 estimate D2E/DX2 ! ! A8 A(3,2,16) 106.7553 estimate D2E/DX2 ! ! A9 A(8,2,16) 101.7329 estimate D2E/DX2 ! ! A10 A(2,3,4) 109.3728 estimate D2E/DX2 ! ! A11 A(2,3,9) 109.5384 estimate D2E/DX2 ! ! A12 A(2,3,21) 109.224 estimate D2E/DX2 ! ! A13 A(4,3,9) 110.8462 estimate D2E/DX2 ! ! A14 A(4,3,21) 110.98 estimate D2E/DX2 ! ! A15 A(9,3,21) 106.8328 estimate D2E/DX2 ! ! A16 A(3,4,5) 109.3727 estimate D2E/DX2 ! ! A17 A(3,4,10) 110.8463 estimate D2E/DX2 ! ! A18 A(3,4,20) 110.98 estimate D2E/DX2 ! ! A19 A(5,4,10) 109.5385 estimate D2E/DX2 ! ! A20 A(5,4,20) 109.2238 estimate D2E/DX2 ! ! A21 A(10,4,20) 106.8328 estimate D2E/DX2 ! ! A22 A(4,5,6) 108.2597 estimate D2E/DX2 ! ! A23 A(4,5,11) 111.0691 estimate D2E/DX2 ! ! A24 A(4,5,13) 110.7419 estimate D2E/DX2 ! ! A25 A(6,5,11) 112.5824 estimate D2E/DX2 ! ! A26 A(6,5,13) 107.4314 estimate D2E/DX2 ! ! A27 A(11,5,13) 106.7067 estimate D2E/DX2 ! ! A28 A(1,6,5) 114.4404 estimate D2E/DX2 ! ! A29 A(1,6,12) 124.0472 estimate D2E/DX2 ! ! A30 A(5,6,12) 121.5124 estimate D2E/DX2 ! ! A31 A(5,13,14) 120.1367 estimate D2E/DX2 ! ! A32 A(5,13,16) 107.3178 estimate D2E/DX2 ! ! A33 A(5,13,22) 105.3073 estimate D2E/DX2 ! ! A34 A(14,13,16) 104.9215 estimate D2E/DX2 ! ! A35 A(14,13,22) 107.2744 estimate D2E/DX2 ! ! A36 A(16,13,22) 111.9964 estimate D2E/DX2 ! ! A37 A(13,14,15) 108.7576 estimate D2E/DX2 ! ! A38 A(14,15,17) 108.8076 estimate D2E/DX2 ! ! A39 A(14,15,18) 110.5275 estimate D2E/DX2 ! ! A40 A(14,15,19) 108.0349 estimate D2E/DX2 ! ! A41 A(17,15,18) 110.0783 estimate D2E/DX2 ! ! A42 A(17,15,19) 108.8075 estimate D2E/DX2 ! ! A43 A(18,15,19) 110.5276 estimate D2E/DX2 ! ! A44 A(2,16,13) 98.8981 estimate D2E/DX2 ! ! A45 A(2,16,19) 112.8947 estimate D2E/DX2 ! ! A46 A(2,16,23) 119.7797 estimate D2E/DX2 ! ! A47 A(13,16,19) 104.9215 estimate D2E/DX2 ! ! A48 A(13,16,23) 111.9964 estimate D2E/DX2 ! ! A49 A(19,16,23) 107.2744 estimate D2E/DX2 ! ! A50 A(15,19,16) 108.7576 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -57.7488 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 179.0752 estimate D2E/DX2 ! ! D3 D(6,1,2,16) 62.3102 estimate D2E/DX2 ! ! D4 D(7,1,2,3) 122.3 estimate D2E/DX2 ! ! D5 D(7,1,2,8) -0.8761 estimate D2E/DX2 ! ! D6 D(7,1,2,16) -117.6411 estimate D2E/DX2 ! ! D7 D(2,1,6,5) -0.0001 estimate D2E/DX2 ! ! D8 D(2,1,6,12) -179.9498 estimate D2E/DX2 ! ! D9 D(7,1,6,5) 179.9498 estimate D2E/DX2 ! ! D10 D(7,1,6,12) 0.0 estimate D2E/DX2 ! ! D11 D(1,2,3,4) 54.7004 estimate D2E/DX2 ! ! D12 D(1,2,3,9) 176.3719 estimate D2E/DX2 ! ! D13 D(1,2,3,21) -66.9379 estimate D2E/DX2 ! ! D14 D(8,2,3,4) 178.7877 estimate D2E/DX2 ! ! D15 D(8,2,3,9) -59.5409 estimate D2E/DX2 ! ! D16 D(8,2,3,21) 57.1493 estimate D2E/DX2 ! ! D17 D(16,2,3,4) -71.118 estimate D2E/DX2 ! ! D18 D(16,2,3,9) 50.5534 estimate D2E/DX2 ! ! D19 D(16,2,3,21) 167.2436 estimate D2E/DX2 ! ! D20 D(1,2,16,13) -45.2683 estimate D2E/DX2 ! ! D21 D(1,2,16,19) 65.1602 estimate D2E/DX2 ! ! D22 D(1,2,16,23) -167.0297 estimate D2E/DX2 ! ! D23 D(3,2,16,13) 75.5976 estimate D2E/DX2 ! ! D24 D(3,2,16,19) -173.9739 estimate D2E/DX2 ! ! D25 D(3,2,16,23) -46.1638 estimate D2E/DX2 ! ! D26 D(8,2,16,13) -167.9168 estimate D2E/DX2 ! ! D27 D(8,2,16,19) -57.4884 estimate D2E/DX2 ! ! D28 D(8,2,16,23) 70.3218 estimate D2E/DX2 ! ! D29 D(2,3,4,5) 0.0002 estimate D2E/DX2 ! ! D30 D(2,3,4,10) 120.8801 estimate D2E/DX2 ! ! D31 D(2,3,4,20) -120.5727 estimate D2E/DX2 ! ! D32 D(9,3,4,5) -120.8793 estimate D2E/DX2 ! ! D33 D(9,3,4,10) 0.0005 estimate D2E/DX2 ! ! D34 D(9,3,4,20) 118.5477 estimate D2E/DX2 ! ! D35 D(21,3,4,5) 120.5735 estimate D2E/DX2 ! ! D36 D(21,3,4,10) -118.5467 estimate D2E/DX2 ! ! D37 D(21,3,4,20) 0.0005 estimate D2E/DX2 ! ! D38 D(3,4,5,6) -54.7008 estimate D2E/DX2 ! ! D39 D(3,4,5,11) -178.788 estimate D2E/DX2 ! ! D40 D(3,4,5,13) 62.8322 estimate D2E/DX2 ! ! D41 D(10,4,5,6) -176.3725 estimate D2E/DX2 ! ! D42 D(10,4,5,11) 59.5404 estimate D2E/DX2 ! ! D43 D(10,4,5,13) -58.8394 estimate D2E/DX2 ! ! D44 D(20,4,5,6) 66.9374 estimate D2E/DX2 ! ! D45 D(20,4,5,11) -57.1498 estimate D2E/DX2 ! ! D46 D(20,4,5,13) -175.5295 estimate D2E/DX2 ! ! D47 D(4,5,6,1) 57.749 estimate D2E/DX2 ! ! D48 D(4,5,6,12) -122.2998 estimate D2E/DX2 ! ! D49 D(11,5,6,1) -179.0751 estimate D2E/DX2 ! ! D50 D(11,5,6,12) 0.8761 estimate D2E/DX2 ! ! D51 D(13,5,6,1) -61.8868 estimate D2E/DX2 ! ! D52 D(13,5,6,12) 118.0644 estimate D2E/DX2 ! ! D53 D(4,5,13,14) -170.0467 estimate D2E/DX2 ! ! D54 D(4,5,13,16) -50.5158 estimate D2E/DX2 ! ! D55 D(4,5,13,22) 68.9634 estimate D2E/DX2 ! ! D56 D(6,5,13,14) -52.0076 estimate D2E/DX2 ! ! D57 D(6,5,13,16) 67.5234 estimate D2E/DX2 ! ! D58 D(6,5,13,22) -172.9974 estimate D2E/DX2 ! ! D59 D(11,5,13,14) 68.9548 estimate D2E/DX2 ! ! D60 D(11,5,13,16) -171.5142 estimate D2E/DX2 ! ! D61 D(11,5,13,22) -52.0351 estimate D2E/DX2 ! ! D62 D(5,13,14,15) 107.862 estimate D2E/DX2 ! ! D63 D(16,13,14,15) -12.8625 estimate D2E/DX2 ! ! D64 D(22,13,14,15) -132.1241 estimate D2E/DX2 ! ! D65 D(5,13,16,2) -12.1602 estimate D2E/DX2 ! ! D66 D(5,13,16,19) -128.8552 estimate D2E/DX2 ! ! D67 D(5,13,16,23) 115.0994 estimate D2E/DX2 ! ! D68 D(14,13,16,2) 116.6945 estimate D2E/DX2 ! ! D69 D(14,13,16,19) -0.0005 estimate D2E/DX2 ! ! D70 D(14,13,16,23) -116.0459 estimate D2E/DX2 ! ! D71 D(22,13,16,2) -127.2601 estimate D2E/DX2 ! ! D72 D(22,13,16,19) 116.045 estimate D2E/DX2 ! ! D73 D(22,13,16,23) -0.0005 estimate D2E/DX2 ! ! D74 D(13,14,15,17) 139.4499 estimate D2E/DX2 ! ! D75 D(13,14,15,18) -99.5673 estimate D2E/DX2 ! ! D76 D(13,14,15,19) 21.4765 estimate D2E/DX2 ! ! D77 D(14,15,19,16) -21.4769 estimate D2E/DX2 ! ! D78 D(17,15,19,16) -139.4504 estimate D2E/DX2 ! ! D79 D(18,15,19,16) 99.5669 estimate D2E/DX2 ! ! D80 D(2,16,19,15) -93.7734 estimate D2E/DX2 ! ! D81 D(13,16,19,15) 12.8633 estimate D2E/DX2 ! ! D82 D(23,16,19,15) 132.1249 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 -0.897557 -0.553839 1.675278 2 6 0 -0.996715 -1.179030 0.303239 3 6 0 -2.299709 -0.662471 -0.375332 4 6 0 -2.299713 0.893508 -0.375340 5 6 0 -0.996719 1.410080 0.303220 6 6 0 -0.897560 0.784910 1.675268 7 1 0 -0.831868 -1.162221 2.573256 8 1 0 -0.977900 -2.272278 0.337392 9 1 0 -2.359999 -1.053015 -1.399165 10 1 0 -2.360014 1.284043 -1.399176 11 1 0 -0.977906 2.503329 0.337358 12 1 0 -0.831873 1.393305 2.573237 13 6 0 0.777048 0.782314 -0.836807 14 8 0 2.080087 0.961106 -0.288479 15 6 0 2.594562 -0.302244 0.082113 16 6 0 0.652268 -0.747042 -1.081364 17 1 0 3.656165 -0.345354 -0.189952 18 1 0 2.474921 -0.465347 1.163094 19 8 0 1.896377 -1.290549 -0.648551 20 1 0 -3.166857 1.285255 0.164782 21 1 0 -3.166856 -1.054217 0.164786 22 1 0 0.736468 1.352798 -1.772987 23 1 0 0.545684 -0.985429 -2.146890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511022 0.000000 3 C 2.486530 1.557268 0.000000 4 C 2.875046 2.540411 1.555979 0.000000 5 C 2.397781 2.589110 2.540410 1.557268 0.000000 6 C 1.338749 2.397781 2.875047 2.486528 1.511021 7 H 1.086650 2.276057 3.331438 3.882629 3.434672 8 H 2.179318 1.093943 2.201507 3.503909 3.682565 9 H 3.440947 2.184629 1.097449 2.200183 3.289906 10 H 3.868961 3.289913 2.200184 1.097449 2.184631 11 H 3.338078 3.682565 3.503909 2.201508 1.093944 12 H 2.145231 3.434672 3.882630 3.331435 2.276056 13 C 3.301542 2.879724 3.430276 3.113161 2.200000 14 O 3.875276 3.794341 4.671847 4.381182 3.165189 15 C 3.846605 3.703366 4.928784 5.058954 3.984751 16 C 3.168338 2.196107 3.036412 3.450227 3.047853 17 H 4.925336 4.752636 5.967191 6.086184 4.997409 18 H 3.412297 3.647046 5.020229 5.197152 4.038427 19 O 3.707963 3.047675 4.251620 4.738346 4.070537 20 H 3.288402 3.286546 2.199387 1.094137 2.178129 21 H 2.771585 2.178132 1.094137 2.199388 3.286551 22 H 4.265658 3.704699 3.902963 3.373835 2.705153 23 H 4.108307 2.901657 3.367341 3.842536 3.757727 6 7 8 9 10 6 C 0.000000 7 H 2.145231 0.000000 8 H 3.338078 2.500528 0.000000 9 H 3.868958 4.257610 2.532278 0.000000 10 H 3.440946 4.909140 4.192055 2.337058 0.000000 11 H 2.179317 4.296141 4.775607 4.192049 2.532278 12 H 1.086650 2.555526 4.296141 4.909137 4.257607 13 C 3.019079 4.242447 3.713370 3.677736 3.226321 14 O 3.571237 4.601905 4.494193 5.000466 4.588293 15 C 3.989357 4.322705 4.087626 5.225468 5.409098 16 C 3.513953 3.966268 2.645120 3.044399 3.646937 17 H 5.049055 5.333389 5.046354 6.177152 6.349139 18 H 3.633055 3.661836 3.983560 5.503360 5.744753 19 O 4.184944 4.223722 3.193328 4.328578 5.030788 20 H 2.771574 4.152476 4.180594 2.926509 1.759819 21 H 3.288411 3.356272 2.510975 1.759819 2.926505 22 H 3.857850 5.260687 4.531439 3.939008 3.119722 23 H 4.452634 4.920233 3.185742 3.001109 3.762002 11 12 13 14 15 11 H 0.000000 12 H 2.500527 0.000000 13 C 2.724045 3.819730 0.000000 14 O 3.481586 4.105573 1.424970 0.000000 15 C 4.549607 4.563009 2.307388 1.413534 0.000000 16 C 3.903224 4.487747 1.553805 2.363283 2.307386 17 H 5.465132 5.549832 3.159014 2.049529 1.096758 18 H 4.627838 4.046971 2.905001 2.073096 1.099744 19 O 4.860765 5.002634 2.363282 2.287652 1.413534 20 H 2.510975 3.356260 4.100063 5.276451 5.976700 21 H 4.180600 4.152487 4.464349 5.638917 5.810872 22 H 2.952348 4.620714 1.097056 2.040220 3.103719 23 H 4.545795 5.462201 2.212411 3.097916 3.103723 16 17 18 19 20 16 C 0.000000 17 H 3.159014 0.000000 18 H 2.904997 1.800130 0.000000 19 O 1.424969 2.049527 2.073096 0.000000 20 H 4.502092 7.024126 5.990900 5.738695 0.000000 21 H 4.029014 6.868911 5.759603 5.133586 2.339472 22 H 2.212411 3.730195 3.866321 3.097908 4.358378 23 H 1.097057 3.730201 3.866320 2.040219 4.927758 21 22 23 21 H 0.000000 22 H 4.978416 0.000000 23 H 4.373961 2.375607 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 1.101278 0.184465 1.611256 2 6 0 0.884781 1.185833 0.500590 3 6 0 2.089757 1.093310 -0.481528 4 6 0 2.251314 -0.377405 -0.963159 5 6 0 1.153603 -1.261398 -0.300837 6 6 0 1.240278 -1.080923 1.196862 7 1 0 1.136547 0.490765 2.653246 8 1 0 0.759058 2.206447 0.873758 9 1 0 1.922692 1.766620 -1.331902 10 1 0 2.165357 -0.442371 -2.055306 11 1 0 1.254898 -2.307466 -0.604471 12 1 0 1.401883 -1.924722 1.862214 13 6 0 -0.852772 -0.612303 -0.927844 14 8 0 -2.009191 -1.139521 -0.283424 15 6 0 -2.576361 -0.131218 0.528809 16 6 0 -0.933836 0.922871 -0.702061 17 1 0 -3.668327 -0.175283 0.436355 18 1 0 -2.280462 -0.270023 1.578863 19 8 0 -2.128546 1.120703 0.048984 20 1 0 3.237866 -0.769973 -0.699075 21 1 0 2.994964 1.441304 0.025067 22 1 0 -0.923452 -0.875638 -1.990478 23 1 0 -1.047383 1.471485 -1.645280 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9404225 0.8768144 0.8323970 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 369.2186689563 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = 0.816498634521E-01 A.U. after 16 cycles NFock= 15 Conv=0.97D-08 -V/T= 1.0022 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.15933 -1.07040 -1.05864 -0.95397 -0.94951 Alpha occ. eigenvalues -- -0.91419 -0.84657 -0.78949 -0.76441 -0.75912 Alpha occ. eigenvalues -- -0.64827 -0.62788 -0.61662 -0.61538 -0.58267 Alpha occ. eigenvalues -- -0.56025 -0.53498 -0.51739 -0.50389 -0.49521 Alpha occ. eigenvalues -- -0.48526 -0.47922 -0.45821 -0.44511 -0.44359 Alpha occ. eigenvalues -- -0.42006 -0.41009 -0.38699 -0.31631 -0.31553 Alpha virt. eigenvalues -- 0.00245 0.00565 0.05844 0.07546 0.09081 Alpha virt. eigenvalues -- 0.12605 0.13879 0.14042 0.14133 0.15992 Alpha virt. eigenvalues -- 0.16049 0.17029 0.17402 0.19170 0.19314 Alpha virt. eigenvalues -- 0.19667 0.20087 0.21040 0.21287 0.21389 Alpha virt. eigenvalues -- 0.21879 0.22673 0.22855 0.22968 0.23068 Alpha virt. eigenvalues -- 0.23429 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.189830 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.034602 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.280161 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.272766 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.067666 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.159922 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.851590 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.884508 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865224 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.866940 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.883351 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.855110 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.956510 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.430586 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.799898 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.978795 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.867643 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.885714 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.435290 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.859621 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.859368 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.864193 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.850713 Mulliken charges: 1 1 C -0.189830 2 C -0.034602 3 C -0.280161 4 C -0.272766 5 C -0.067666 6 C -0.159922 7 H 0.148410 8 H 0.115492 9 H 0.134776 10 H 0.133060 11 H 0.116649 12 H 0.144890 13 C 0.043490 14 O -0.430586 15 C 0.200102 16 C 0.021205 17 H 0.132357 18 H 0.114286 19 O -0.435290 20 H 0.140379 21 H 0.140632 22 H 0.135807 23 H 0.149287 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.041420 2 C 0.080890 3 C -0.004752 4 C 0.000672 5 C 0.048983 6 C -0.015033 13 C 0.179297 14 O -0.430586 15 C 0.446745 16 C 0.170492 19 O -0.435290 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.9833 Y= 0.1160 Z= -0.3019 Tot= 2.0095 N-N= 3.692186689563D+02 E-N=-6.629805052952D+02 KE=-3.703646920738D+01 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 0.014114543 -0.013204916 -0.030439580 2 6 0.007812973 -0.004507059 -0.011014525 3 6 0.032708635 0.009924662 -0.002638033 4 6 0.034990296 -0.010401825 -0.003839418 5 6 0.019341880 -0.011553417 0.006631866 6 6 0.009354132 0.014735475 -0.028040156 7 1 0.001358525 -0.001904870 -0.006280719 8 1 0.009868541 0.003079037 -0.006778508 9 1 -0.000390960 -0.000080271 -0.002511860 10 1 -0.000343347 -0.000019265 -0.002561091 11 1 0.011933512 -0.004257216 -0.008597723 12 1 0.001285965 0.001650810 -0.005599526 13 6 -0.043540300 -0.023222226 0.007912326 14 8 -0.028520344 0.022356007 -0.002023366 15 6 0.018705764 -0.005611129 0.024268959 16 6 -0.030999178 0.040414414 0.050592973 17 1 0.001993937 0.000912352 -0.005625732 18 1 -0.004777850 -0.000154959 0.002682413 19 8 -0.028592427 -0.014249200 -0.009992058 20 1 -0.002204537 0.001573757 0.003091733 21 1 -0.002519380 -0.001428582 0.002948702 22 1 -0.007636543 0.008720729 0.013793095 23 1 -0.013943837 -0.012772309 0.014020229 ------------------------------------------------------------------- Cartesian Forces: Max 0.050592973 RMS 0.016235494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.084185360 RMS 0.012260026 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 --- 0.00372 0.00607 0.01203 0.01599 0.01633 Eigenvalues --- 0.01884 0.01966 0.02911 0.03100 0.03494 Eigenvalues --- 0.04324 0.04388 0.04705 0.04821 0.04929 Eigenvalues --- 0.05049 0.05284 0.05792 0.06079 0.06131 Eigenvalues --- 0.06793 0.07382 0.07488 0.07740 0.07741 Eigenvalues --- 0.07796 0.08141 0.09375 0.10032 0.10358 Eigenvalues --- 0.11079 0.11849 0.12217 0.12940 0.16000 Eigenvalues --- 0.16000 0.17243 0.18792 0.20117 0.24079 Eigenvalues --- 0.25358 0.25481 0.27062 0.28331 0.30420 Eigenvalues --- 0.33710 0.33966 0.33966 0.34010 0.34010 Eigenvalues --- 0.34043 0.34339 0.34339 0.34361 0.34361 Eigenvalues --- 0.35203 0.35203 0.38211 0.38791 0.41944 Eigenvalues --- 0.42701 0.518191000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.02110898D-02 EMin= 3.71732633D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.510 Iteration 1 RMS(Cart)= 0.04862001 RMS(Int)= 0.00385723 Iteration 2 RMS(Cart)= 0.00588582 RMS(Int)= 0.00038181 Iteration 3 RMS(Cart)= 0.00000795 RMS(Int)= 0.00038176 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038176 Iteration 1 RMS(Cart)= 0.00000507 RMS(Int)= 0.00000131 Iteration 2 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000138 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85542 -0.03160 0.00000 -0.03596 -0.03625 2.81916 R2 2.52987 0.01394 0.00000 0.01118 0.01128 2.54115 R3 2.05347 -0.00404 0.00000 -0.00477 -0.00477 2.04870 R4 2.94281 -0.02544 0.00000 -0.03082 -0.03116 2.91165 R5 2.06725 -0.00312 0.00000 -0.00375 -0.00375 2.06350 R6 4.15004 -0.08419 0.00000 -0.24993 -0.24998 3.90006 R7 2.94037 -0.00631 0.00000 -0.00741 -0.00754 2.93284 R8 2.07388 0.00239 0.00000 0.00291 0.00291 2.07678 R9 2.06762 0.00396 0.00000 0.00477 0.00477 2.07239 R10 2.94281 -0.02270 0.00000 -0.03801 -0.03775 2.90506 R11 2.07388 0.00240 0.00000 0.00292 0.00292 2.07679 R12 2.06762 0.00384 0.00000 0.00462 0.00462 2.07224 R13 2.85542 -0.03207 0.00000 -0.04623 -0.04585 2.80957 R14 2.06725 -0.00432 0.00000 -0.00519 -0.00519 2.06206 R15 4.15740 -0.08302 0.00000 0.00000 0.00000 4.15740 R16 2.05347 -0.00363 0.00000 -0.00428 -0.00428 2.04920 R17 2.69280 -0.01575 0.00000 -0.01807 -0.01790 2.67491 R18 2.93627 -0.02167 0.00000 -0.04068 -0.04057 2.89570 R19 2.07314 -0.00695 0.00000 -0.00843 -0.00843 2.06470 R20 2.67119 0.01566 0.00000 0.01907 0.01906 2.69025 R21 2.07257 0.00329 0.00000 0.00399 0.00399 2.07656 R22 2.07821 0.00318 0.00000 0.00388 0.00388 2.08210 R23 2.67119 0.01562 0.00000 0.01949 0.01938 2.69057 R24 2.69280 -0.01366 0.00000 -0.01456 -0.01470 2.67810 R25 2.07314 -0.00949 0.00000 -0.01151 -0.01151 2.06163 A1 1.99736 0.00154 0.00000 0.01676 0.01632 2.01368 A2 2.12079 -0.00593 0.00000 -0.01934 -0.01913 2.10166 A3 2.16503 0.00440 0.00000 0.00259 0.00280 2.16784 A4 1.88949 0.01298 0.00000 0.01842 0.01754 1.90703 A5 1.96494 0.00249 0.00000 0.01260 0.01218 1.97712 A6 2.02843 -0.01225 0.00000 -0.01652 -0.01633 2.01210 A7 1.93852 0.00407 0.00000 0.01915 0.01878 1.95730 A8 1.86323 -0.01108 0.00000 -0.01555 -0.01515 1.84808 A9 1.77557 0.00261 0.00000 -0.01999 -0.01988 1.75570 A10 1.90891 -0.00039 0.00000 0.01255 0.01215 1.92107 A11 1.91181 0.00108 0.00000 -0.00412 -0.00394 1.90787 A12 1.90632 -0.00086 0.00000 -0.00279 -0.00274 1.90358 A13 1.93463 -0.00024 0.00000 0.00136 0.00142 1.93605 A14 1.93697 0.00016 0.00000 -0.00894 -0.00876 1.92820 A15 1.86458 0.00027 0.00000 0.00150 0.00143 1.86601 A16 1.90891 0.00435 0.00000 0.00633 0.00658 1.91550 A17 1.93463 -0.00133 0.00000 -0.00596 -0.00606 1.92857 A18 1.93697 -0.00139 0.00000 0.00195 0.00191 1.93887 A19 1.91181 -0.00065 0.00000 0.00459 0.00444 1.91625 A20 1.90631 -0.00223 0.00000 -0.00876 -0.00874 1.89757 A21 1.86458 0.00110 0.00000 0.00164 0.00169 1.86627 A22 1.88949 0.01075 0.00000 0.03364 0.03221 1.92170 A23 1.93852 0.00480 0.00000 0.02351 0.02245 1.96098 A24 1.93281 -0.01130 0.00000 -0.04720 -0.04693 1.88588 A25 1.96493 0.00328 0.00000 0.02091 0.01986 1.98479 A26 1.87503 -0.00785 0.00000 -0.04140 -0.04130 1.83373 A27 1.86238 -0.00080 0.00000 0.00581 0.00651 1.86889 A28 1.99736 -0.00111 0.00000 0.00056 0.00076 1.99812 A29 2.16503 0.00512 0.00000 0.00939 0.00929 2.17432 A30 2.12079 -0.00401 0.00000 -0.00996 -0.01006 2.11073 A31 2.09678 -0.01482 0.00000 -0.02865 -0.02865 2.06813 A32 1.87305 0.00279 0.00000 -0.01845 -0.01846 1.85458 A33 1.83796 -0.00538 0.00000 -0.01380 -0.01340 1.82456 A34 1.83123 0.00878 0.00000 0.01873 0.01819 1.84941 A35 1.87229 0.00393 0.00000 0.01335 0.01233 1.88463 A36 1.95471 0.00571 0.00000 0.03383 0.03351 1.98821 A37 1.89818 -0.00303 0.00000 -0.00895 -0.00862 1.88956 A38 1.89905 0.00089 0.00000 -0.00257 -0.00248 1.89657 A39 1.92907 0.00149 0.00000 0.00065 0.00050 1.92956 A40 1.88557 -0.00967 0.00000 -0.01110 -0.01112 1.87444 A41 1.92123 0.00457 0.00000 0.01415 0.01414 1.93537 A42 1.89905 0.00202 0.00000 0.00095 0.00093 1.89998 A43 1.92907 0.00047 0.00000 -0.00255 -0.00260 1.92647 A44 1.72610 0.00981 0.00000 0.04636 0.04679 1.77289 A45 1.97038 -0.01305 0.00000 -0.03149 -0.03220 1.93818 A46 2.09055 -0.00853 0.00000 -0.04064 -0.04150 2.04906 A47 1.83123 0.00636 0.00000 0.00543 0.00592 1.83714 A48 1.95471 0.00128 0.00000 0.01207 0.01268 1.96739 A49 1.87229 0.00630 0.00000 0.01600 0.01480 1.88709 A50 1.89818 -0.00269 0.00000 -0.00413 -0.00445 1.89373 D1 -1.00791 0.01141 0.00000 0.03874 0.03884 -0.96907 D2 3.12545 -0.00467 0.00000 -0.00712 -0.00712 3.11833 D3 1.08752 -0.00128 0.00000 0.02154 0.02150 1.10902 D4 2.13454 0.01017 0.00000 0.03482 0.03485 2.16939 D5 -0.01529 -0.00591 0.00000 -0.01105 -0.01111 -0.02640 D6 -2.05322 -0.00252 0.00000 0.01762 0.01751 -2.03571 D7 0.00000 -0.00177 0.00000 0.00233 0.00206 0.00206 D8 -3.14072 -0.00215 0.00000 0.00708 0.00698 -3.13373 D9 3.14072 -0.00050 0.00000 0.00636 0.00621 -3.13626 D10 0.00000 -0.00088 0.00000 0.01111 0.01113 0.01113 D11 0.95470 -0.00998 0.00000 -0.03367 -0.03379 0.92092 D12 3.07827 -0.00984 0.00000 -0.02665 -0.02680 3.05147 D13 -1.16829 -0.00939 0.00000 -0.02878 -0.02886 -1.19715 D14 3.12043 0.00477 0.00000 0.00748 0.00762 3.12806 D15 -1.03918 0.00491 0.00000 0.01451 0.01462 -1.02457 D16 0.99744 0.00536 0.00000 0.01237 0.01255 1.00999 D17 -1.24124 0.00393 0.00000 -0.01510 -0.01502 -1.25627 D18 0.88232 0.00407 0.00000 -0.00807 -0.00803 0.87429 D19 2.91895 0.00452 0.00000 -0.01020 -0.01010 2.90885 D20 -0.79008 -0.00286 0.00000 -0.00582 -0.00555 -0.79563 D21 1.13726 0.00510 0.00000 0.01372 0.01341 1.15067 D22 -2.91522 -0.00745 0.00000 -0.03499 -0.03400 -2.94922 D23 1.31943 -0.00240 0.00000 -0.00448 -0.00462 1.31481 D24 -3.03642 0.00556 0.00000 0.01506 0.01435 -3.02207 D25 -0.80571 -0.00699 0.00000 -0.03364 -0.03306 -0.83877 D26 -2.93070 -0.00095 0.00000 0.00209 0.00208 -2.92862 D27 -1.00336 0.00701 0.00000 0.02163 0.02104 -0.98232 D28 1.22735 -0.00555 0.00000 -0.02708 -0.02636 1.20098 D29 0.00000 0.00019 0.00000 -0.00870 -0.00845 -0.00845 D30 2.10976 0.00138 0.00000 -0.00263 -0.00251 2.10725 D31 -2.10439 0.00100 0.00000 -0.00316 -0.00308 -2.10747 D32 -2.10974 -0.00075 0.00000 -0.01264 -0.01247 -2.12222 D33 0.00001 0.00044 0.00000 -0.00657 -0.00653 -0.00652 D34 2.06905 0.00006 0.00000 -0.00710 -0.00710 2.06195 D35 2.10440 -0.00104 0.00000 -0.00965 -0.00956 2.09485 D36 -2.06903 0.00015 0.00000 -0.00358 -0.00361 -2.07264 D37 0.00001 -0.00022 0.00000 -0.00412 -0.00418 -0.00417 D38 -0.95471 0.00891 0.00000 0.03481 0.03530 -0.91941 D39 -3.12044 -0.00579 0.00000 -0.03014 -0.03054 3.13220 D40 1.09663 -0.00060 0.00000 -0.02207 -0.02232 1.07431 D41 -3.07828 0.00820 0.00000 0.03525 0.03577 -3.04251 D42 1.03918 -0.00649 0.00000 -0.02971 -0.03007 1.00910 D43 -1.02694 -0.00130 0.00000 -0.02164 -0.02185 -1.04879 D44 1.16828 0.00853 0.00000 0.03568 0.03625 1.20452 D45 -0.99745 -0.00617 0.00000 -0.02928 -0.02960 -1.02705 D46 -3.06357 -0.00098 0.00000 -0.02121 -0.02137 -3.08494 D47 1.00791 -0.01168 0.00000 -0.03616 -0.03653 0.97138 D48 -2.13453 -0.01131 0.00000 -0.04076 -0.04125 -2.17578 D49 -3.12545 0.00427 0.00000 0.03163 0.03200 -3.09345 D50 0.01529 0.00464 0.00000 0.02703 0.02729 0.04258 D51 -1.08013 0.00021 0.00000 0.02454 0.02480 -1.05533 D52 2.06061 0.00059 0.00000 0.01994 0.02008 2.08070 D53 -2.96788 -0.00647 0.00000 0.00295 0.00209 -2.96578 D54 -0.88167 -0.00250 0.00000 -0.00712 -0.00776 -0.88942 D55 1.20364 0.00271 0.00000 0.01588 0.01513 1.21877 D56 -0.90770 -0.00448 0.00000 -0.00748 -0.00687 -0.91457 D57 1.17851 -0.00051 0.00000 -0.01755 -0.01672 1.16178 D58 -3.01937 0.00470 0.00000 0.00544 0.00617 -3.01321 D59 1.20349 -0.00528 0.00000 -0.00197 -0.00215 1.20134 D60 -2.99349 -0.00131 0.00000 -0.01203 -0.01200 -3.00549 D61 -0.90818 0.00390 0.00000 0.01096 0.01089 -0.89730 D62 1.88255 0.00209 0.00000 -0.01527 -0.01539 1.86716 D63 -0.22449 0.00078 0.00000 0.01240 0.01261 -0.21189 D64 -2.30600 -0.01211 0.00000 -0.04244 -0.04256 -2.34856 D65 -0.21224 -0.00010 0.00000 0.00300 0.00304 -0.20919 D66 -2.24895 0.00833 0.00000 0.01785 0.01787 -2.23107 D67 2.00886 -0.00346 0.00000 -0.01025 -0.00983 1.99903 D68 2.03670 -0.01089 0.00000 -0.03092 -0.03119 2.00551 D69 -0.00001 -0.00246 0.00000 -0.01607 -0.01636 -0.01637 D70 -2.02538 -0.01424 0.00000 -0.04417 -0.04407 -2.06945 D71 -2.22111 0.00168 0.00000 0.01248 0.01272 -2.20839 D72 2.02537 0.01011 0.00000 0.02734 0.02755 2.05292 D73 -0.00001 -0.00168 0.00000 -0.00076 -0.00015 -0.00016 D74 2.43386 -0.00466 0.00000 -0.01530 -0.01524 2.41862 D75 -1.73778 0.00249 0.00000 0.00095 0.00098 -1.73680 D76 0.37484 -0.00216 0.00000 -0.00881 -0.00887 0.36597 D77 -0.37484 0.00033 0.00000 -0.00379 -0.00353 -0.37837 D78 -2.43387 0.00356 0.00000 0.00496 0.00507 -2.42880 D79 1.73777 -0.00368 0.00000 -0.01155 -0.01142 1.72635 D80 -1.63665 -0.00609 0.00000 -0.02936 -0.02934 -1.66600 D81 0.22451 0.00330 0.00000 0.01444 0.01441 0.23892 D82 2.30601 0.01101 0.00000 0.03877 0.03957 2.34558 Item Value Threshold Converged? Maximum Force 0.072351 0.000450 NO RMS Force 0.010003 0.000300 NO Maximum Displacement 0.212289 0.001800 NO RMS Displacement 0.053975 0.001200 NO Predicted change in Energy=-3.552920D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.824091 -0.549601 1.627955 2 6 0 -0.952488 -1.167694 0.276270 3 6 0 -2.241370 -0.656897 -0.395942 4 6 0 -2.272819 0.894664 -0.377360 5 6 0 -1.011268 1.431524 0.318007 6 6 0 -0.852773 0.794593 1.652044 7 1 0 -0.719529 -1.172885 2.508817 8 1 0 -0.901827 -2.258335 0.293856 9 1 0 -2.290014 -1.038207 -1.425508 10 1 0 -2.330678 1.290713 -1.400874 11 1 0 -0.985216 2.522040 0.346363 12 1 0 -0.764847 1.396059 2.550044 13 6 0 0.738713 0.773318 -0.841448 14 8 0 2.026665 0.959290 -0.284462 15 6 0 2.523617 -0.310628 0.124246 16 6 0 0.579038 -0.737863 -1.038660 17 1 0 3.586383 -0.376373 -0.147261 18 1 0 2.385863 -0.449245 1.208575 19 8 0 1.801803 -1.302802 -0.598076 20 1 0 -3.154838 1.265049 0.158687 21 1 0 -3.108996 -1.064629 0.136643 22 1 0 0.685825 1.349032 -1.768550 23 1 0 0.435179 -1.013510 -2.084383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491837 0.000000 3 C 2.473126 1.540779 0.000000 4 C 2.864613 2.534527 1.551990 0.000000 5 C 2.382405 2.600217 2.526732 1.537292 0.000000 6 C 1.344716 2.398597 2.868670 2.478916 1.486760 7 H 1.084128 2.244674 3.319618 3.875240 3.415802 8 H 2.169247 1.091958 2.198818 3.503077 3.691560 9 H 3.422178 2.168362 1.098986 2.198840 3.282470 10 H 3.851022 3.279632 2.193410 1.098992 2.171457 11 H 3.332179 3.690545 3.497796 2.197738 1.091196 12 H 2.153916 3.431922 3.882471 3.330927 2.245878 13 C 3.207869 2.806596 3.335399 3.049496 2.200000 14 O 3.749787 3.703219 4.565152 4.300974 3.132891 15 C 3.677689 3.583431 4.805788 4.970929 3.945636 16 C 3.019114 2.063823 2.893846 3.351947 3.012616 17 H 4.757486 4.626761 5.839798 5.999894 4.962192 18 H 3.238789 3.539766 4.901926 5.101431 3.983829 19 O 3.523896 2.892897 4.099427 4.634665 4.028537 20 H 3.299104 3.283658 2.199070 1.096580 2.155920 21 H 2.776699 2.163480 1.096661 2.191396 3.265598 22 H 4.173835 3.633080 3.804770 3.300824 2.690845 23 H 3.947458 2.742640 3.184639 3.726702 3.720467 6 7 8 9 10 6 C 0.000000 7 H 2.150067 0.000000 8 H 3.341773 2.473355 0.000000 9 H 3.859552 4.238334 2.524280 0.000000 10 H 3.427921 4.893955 4.184431 2.329405 0.000000 11 H 2.169427 4.289437 4.781390 4.185377 2.525722 12 H 1.084387 2.569675 4.296945 4.904773 4.251197 13 C 2.958172 4.139861 3.629215 3.577141 3.162565 14 O 3.473952 4.459839 4.389035 4.891391 4.510284 15 C 3.867258 4.116754 3.944109 5.109027 5.334272 16 C 3.411509 3.802646 2.506071 2.910553 3.565497 17 H 4.931000 5.121529 4.886757 6.050123 6.273941 18 H 3.497508 3.443507 3.862437 5.398990 5.664136 19 O 4.063112 4.003346 3.003032 4.183016 4.944513 20 H 2.784051 4.171014 4.184323 2.926189 1.764122 21 H 3.292975 3.368750 2.514208 1.764014 2.918454 22 H 3.791457 5.160519 4.448287 3.830432 3.039388 23 H 4.346141 4.738801 2.998866 2.803820 3.664232 11 12 13 14 15 11 H 0.000000 12 H 2.484472 0.000000 13 C 2.727793 3.761743 0.000000 14 O 3.451312 4.002215 1.415500 0.000000 15 C 4.515002 4.428461 2.300736 1.423620 0.000000 16 C 3.871969 4.386165 1.532337 2.354734 2.305703 17 H 5.435437 5.417579 3.148477 2.058042 1.098868 18 H 4.575599 3.889943 2.900062 2.083783 1.101799 19 O 4.825852 4.876700 2.345136 2.294772 1.423789 20 H 2.514460 3.383460 4.049914 5.209399 5.893113 21 H 4.173561 4.168275 4.374879 5.536117 5.682868 22 H 2.939589 4.555975 1.092594 2.037711 3.116829 23 H 4.519531 5.359477 2.197674 3.108775 3.119881 16 17 18 19 20 16 C 0.000000 17 H 3.157435 0.000000 18 H 2.897928 1.812416 0.000000 19 O 1.417189 2.060639 2.081748 0.000000 20 H 4.403081 6.944921 5.894101 5.633368 0.000000 21 H 3.884547 6.736646 5.632158 4.971165 2.330233 22 H 2.213431 3.744173 3.871331 3.106065 4.297905 23 H 1.090968 3.753461 3.868738 2.039720 4.807433 21 22 23 21 H 0.000000 22 H 4.884280 0.000000 23 H 4.182911 2.396702 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 0.973783 0.205984 1.595439 2 6 0 0.808055 1.187589 0.484331 3 6 0 2.022230 1.096438 -0.459847 4 6 0 2.238763 -0.373398 -0.908587 5 6 0 1.178486 -1.276697 -0.258101 6 6 0 1.164077 -1.069400 1.214066 7 1 0 0.940487 0.534900 2.627931 8 1 0 0.632830 2.207706 0.832227 9 1 0 1.858374 1.751502 -1.326919 10 1 0 2.176458 -0.454889 -2.002781 11 1 0 1.285970 -2.321717 -0.553208 12 1 0 1.294080 -1.902719 1.895664 13 6 0 -0.801230 -0.610582 -0.948764 14 8 0 -1.951088 -1.147270 -0.321520 15 6 0 -2.521391 -0.137316 0.503975 16 6 0 -0.854658 0.901177 -0.704247 17 1 0 -3.614335 -0.169369 0.394622 18 1 0 -2.227274 -0.285326 1.555426 19 8 0 -2.047913 1.118541 0.028775 20 1 0 3.233300 -0.732299 -0.617770 21 1 0 2.910473 1.473263 0.061395 22 1 0 -0.831647 -0.889844 -2.004628 23 1 0 -0.915398 1.475852 -1.629596 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9550232 0.9250637 0.8723198 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 372.7150270522 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_Minimise_pm6_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999933 0.003618 0.010717 -0.002428 Ang= 1.33 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = 0.430398068683E-01 A.U. after 14 cycles NFock= 13 Conv=0.90D-08 -V/T= 1.0012 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 0.012381142 -0.005199421 -0.017441320 2 6 0.025294137 -0.004625683 -0.027207163 3 6 0.020830296 0.007512336 -0.004177293 4 6 0.026279754 -0.008083027 -0.006070523 5 6 0.028225435 -0.009210527 -0.003720077 6 6 0.007468459 0.005638049 -0.018201482 7 1 0.001545411 -0.001217773 -0.003472140 8 1 0.006167182 0.000370538 -0.004558440 9 1 -0.001326661 0.000238755 -0.002502574 10 1 -0.000794984 0.000407781 -0.002407954 11 1 0.010721456 -0.002522436 -0.008298698 12 1 0.001376384 0.000797009 -0.003102410 13 6 -0.045687822 -0.009328295 0.011026642 14 8 -0.020584244 0.015786645 0.000508917 15 6 0.014916969 -0.004898323 0.019401181 16 6 -0.042103454 0.029699627 0.053310972 17 1 0.000036030 0.000547590 -0.004821598 18 1 -0.004352636 0.000460924 0.000535251 19 8 -0.015680989 -0.012079679 -0.004342130 20 1 -0.003102000 0.000823254 0.002018042 21 1 -0.002907346 -0.001502639 0.001951255 22 1 -0.006661492 0.008478616 0.011338370 23 1 -0.012041025 -0.012093321 0.010233174 ------------------------------------------------------------------- Cartesian Forces: Max 0.053310972 RMS 0.014746593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.084300020 RMS 0.010801095 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= -3.86D-02 DEPred=-3.55D-02 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 3.54D-01 DXNew= 5.0454D-01 1.0634D+00 Trust test= 1.09D+00 RLast= 3.54D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.599 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.07578458 RMS(Int)= 0.02276700 Iteration 2 RMS(Cart)= 0.02786844 RMS(Int)= 0.00518839 Iteration 3 RMS(Cart)= 0.00723248 RMS(Int)= 0.00225733 Iteration 4 RMS(Cart)= 0.00001663 RMS(Int)= 0.00225730 Iteration 5 RMS(Cart)= 0.00000005 RMS(Int)= 0.00225730 Iteration 1 RMS(Cart)= 0.00000419 RMS(Int)= 0.00000110 Iteration 2 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000117 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81916 -0.01669 -0.07251 0.00000 -0.07423 2.74494 R2 2.54115 0.00787 0.02255 0.00000 0.02283 2.56398 R3 2.04870 -0.00197 -0.00953 0.00000 -0.00953 2.03917 R4 2.91165 -0.01321 -0.06232 0.00000 -0.06425 2.84740 R5 2.06350 -0.00016 -0.00750 0.00000 -0.00750 2.05600 R6 3.90006 -0.08430 -0.49996 0.00000 -0.49963 3.40043 R7 2.93284 -0.00275 -0.01508 0.00000 -0.01597 2.91687 R8 2.07678 0.00232 0.00581 0.00000 0.00581 2.08259 R9 2.07239 0.00381 0.00954 0.00000 0.00954 2.08193 R10 2.90506 -0.01146 -0.07550 0.00000 -0.07418 2.83088 R11 2.07679 0.00243 0.00583 0.00000 0.00583 2.08262 R12 2.07224 0.00376 0.00923 0.00000 0.00923 2.08147 R13 2.80957 -0.01801 -0.09170 0.00000 -0.08969 2.71987 R14 2.06206 -0.00248 -0.01039 0.00000 -0.01039 2.05168 R15 4.15740 -0.08012 0.00000 0.00000 0.00000 4.15740 R16 2.04920 -0.00202 -0.00855 0.00000 -0.00855 2.04064 R17 2.67491 -0.01036 -0.03579 0.00000 -0.03479 2.64012 R18 2.89570 -0.01262 -0.08114 0.00000 -0.07995 2.81574 R19 2.06470 -0.00483 -0.01686 0.00000 -0.01686 2.04784 R20 2.69025 0.01175 0.03812 0.00000 0.03807 2.72832 R21 2.07656 0.00119 0.00797 0.00000 0.00797 2.08453 R22 2.08210 0.00101 0.00777 0.00000 0.00777 2.08986 R23 2.69057 0.01039 0.03876 0.00000 0.03814 2.72871 R24 2.67810 -0.00466 -0.02940 0.00000 -0.03019 2.64790 R25 2.06163 -0.00517 -0.02301 0.00000 -0.02301 2.03862 A1 2.01368 0.00064 0.03264 0.00000 0.03013 2.04382 A2 2.10166 -0.00332 -0.03826 0.00000 -0.03704 2.06462 A3 2.16784 0.00267 0.00561 0.00000 0.00685 2.17468 A4 1.90703 0.01092 0.03508 0.00000 0.02995 1.93698 A5 1.97712 0.00102 0.02436 0.00000 0.02191 1.99903 A6 2.01210 -0.01072 -0.03266 0.00000 -0.03149 1.98061 A7 1.95730 0.00250 0.03756 0.00000 0.03540 1.99270 A8 1.84808 -0.00893 -0.03030 0.00000 -0.02793 1.82015 A9 1.75570 0.00362 -0.03975 0.00000 -0.03907 1.71663 A10 1.92107 -0.00189 0.02431 0.00000 0.02207 1.94314 A11 1.90787 0.00177 -0.00788 0.00000 -0.00680 1.90107 A12 1.90358 0.00026 -0.00548 0.00000 -0.00522 1.89836 A13 1.93605 -0.00030 0.00284 0.00000 0.00306 1.93912 A14 1.92820 0.00063 -0.01753 0.00000 -0.01644 1.91176 A15 1.86601 -0.00039 0.00286 0.00000 0.00245 1.86846 A16 1.91550 0.00367 0.01316 0.00000 0.01443 1.92993 A17 1.92857 -0.00126 -0.01212 0.00000 -0.01281 1.91577 A18 1.93887 -0.00150 0.00381 0.00000 0.00377 1.94264 A19 1.91625 -0.00036 0.00887 0.00000 0.00800 1.92424 A20 1.89757 -0.00126 -0.01748 0.00000 -0.01730 1.88027 A21 1.86627 0.00060 0.00338 0.00000 0.00361 1.86989 A22 1.92170 0.00866 0.06441 0.00000 0.05580 1.97749 A23 1.96098 0.00344 0.04491 0.00000 0.03875 1.99972 A24 1.88588 -0.00933 -0.09386 0.00000 -0.09209 1.79379 A25 1.98479 0.00272 0.03972 0.00000 0.03368 2.01847 A26 1.83373 -0.00708 -0.08260 0.00000 -0.08170 1.75204 A27 1.86889 -0.00030 0.01302 0.00000 0.01700 1.88589 A28 1.99812 -0.00046 0.00151 0.00000 0.00254 2.00066 A29 2.17432 0.00255 0.01858 0.00000 0.01803 2.19236 A30 2.11073 -0.00210 -0.02013 0.00000 -0.02068 2.09005 A31 2.06813 -0.01128 -0.05731 0.00000 -0.05719 2.01094 A32 1.85458 0.00201 -0.03693 0.00000 -0.03690 1.81769 A33 1.82456 -0.00510 -0.02680 0.00000 -0.02438 1.80017 A34 1.84941 0.00553 0.03637 0.00000 0.03292 1.88233 A35 1.88463 0.00319 0.02467 0.00000 0.01861 1.90324 A36 1.98821 0.00589 0.06701 0.00000 0.06501 2.05322 A37 1.88956 -0.00103 -0.01724 0.00000 -0.01524 1.87432 A38 1.89657 0.00032 -0.00496 0.00000 -0.00446 1.89212 A39 1.92956 0.00040 0.00099 0.00000 0.00012 1.92968 A40 1.87444 -0.00610 -0.02225 0.00000 -0.02243 1.85201 A41 1.93537 0.00438 0.02829 0.00000 0.02823 1.96360 A42 1.89998 0.00075 0.00186 0.00000 0.00169 1.90167 A43 1.92647 -0.00005 -0.00519 0.00000 -0.00541 1.92106 A44 1.77289 0.01050 0.09359 0.00000 0.09609 1.86899 A45 1.93818 -0.01099 -0.06440 0.00000 -0.06848 1.86970 A46 2.04906 -0.00887 -0.08299 0.00000 -0.08790 1.96115 A47 1.83714 0.00407 0.01184 0.00000 0.01468 1.85183 A48 1.96739 0.00143 0.02537 0.00000 0.02863 1.99602 A49 1.88709 0.00505 0.02960 0.00000 0.02190 1.90899 A50 1.89373 -0.00264 -0.00890 0.00000 -0.01071 1.88302 D1 -0.96907 0.00879 0.07767 0.00000 0.07784 -0.89123 D2 3.11833 -0.00381 -0.01424 0.00000 -0.01423 3.10410 D3 1.10902 -0.00181 0.04300 0.00000 0.04264 1.15165 D4 2.16939 0.00825 0.06970 0.00000 0.06961 2.23900 D5 -0.02640 -0.00434 -0.02222 0.00000 -0.02245 -0.04885 D6 -2.03571 -0.00235 0.03502 0.00000 0.03441 -2.00130 D7 0.00206 -0.00157 0.00413 0.00000 0.00249 0.00455 D8 -3.13373 -0.00124 0.01397 0.00000 0.01356 -3.12017 D9 -3.13626 -0.00099 0.01242 0.00000 0.01137 -3.12489 D10 0.01113 -0.00067 0.02226 0.00000 0.02244 0.03357 D11 0.92092 -0.00795 -0.06757 0.00000 -0.06784 0.85307 D12 3.05147 -0.00838 -0.05359 0.00000 -0.05418 2.99730 D13 -1.19715 -0.00770 -0.05773 0.00000 -0.05794 -1.25509 D14 3.12806 0.00357 0.01525 0.00000 0.01613 -3.13900 D15 -1.02457 0.00314 0.02923 0.00000 0.02980 -0.99477 D16 1.00999 0.00382 0.02510 0.00000 0.02603 1.03603 D17 -1.25627 0.00419 -0.03005 0.00000 -0.02953 -1.28579 D18 0.87429 0.00375 -0.01606 0.00000 -0.01586 0.85843 D19 2.90885 0.00443 -0.02020 0.00000 -0.01962 2.88923 D20 -0.79563 -0.00260 -0.01111 0.00000 -0.00962 -0.80526 D21 1.15067 0.00312 0.02682 0.00000 0.02456 1.17523 D22 -2.94922 -0.00714 -0.06799 0.00000 -0.06179 -3.01101 D23 1.31481 -0.00182 -0.00924 0.00000 -0.01005 1.30476 D24 -3.02207 0.00390 0.02869 0.00000 0.02413 -2.99794 D25 -0.83877 -0.00636 -0.06612 0.00000 -0.06222 -0.90099 D26 -2.92862 -0.00074 0.00416 0.00000 0.00407 -2.92455 D27 -0.98232 0.00498 0.04209 0.00000 0.03825 -0.94407 D28 1.20098 -0.00528 -0.05273 0.00000 -0.04810 1.15288 D29 -0.00845 -0.00010 -0.01691 0.00000 -0.01543 -0.02388 D30 2.10725 0.00104 -0.00501 0.00000 -0.00437 2.10288 D31 -2.10747 0.00003 -0.00616 0.00000 -0.00571 -2.11318 D32 -2.12222 -0.00087 -0.02495 0.00000 -0.02390 -2.14612 D33 -0.00652 0.00027 -0.01305 0.00000 -0.01284 -0.01936 D34 2.06195 -0.00074 -0.01420 0.00000 -0.01418 2.04777 D35 2.09485 -0.00060 -0.01912 0.00000 -0.01845 2.07640 D36 -2.07264 0.00054 -0.00722 0.00000 -0.00738 -2.08002 D37 -0.00417 -0.00047 -0.00837 0.00000 -0.00873 -0.01290 D38 -0.91941 0.00785 0.07061 0.00000 0.07296 -0.84644 D39 3.13220 -0.00544 -0.06109 0.00000 -0.06322 3.06898 D40 1.07431 -0.00114 -0.04464 0.00000 -0.04640 1.02791 D41 -3.04251 0.00729 0.07155 0.00000 0.07429 -2.96821 D42 1.00910 -0.00601 -0.06014 0.00000 -0.06189 0.94722 D43 -1.04879 -0.00170 -0.04369 0.00000 -0.04507 -1.09386 D44 1.20452 0.00749 0.07249 0.00000 0.07547 1.27999 D45 -1.02705 -0.00581 -0.05920 0.00000 -0.06072 -1.08777 D46 -3.08494 -0.00150 -0.04275 0.00000 -0.04390 -3.12884 D47 0.97138 -0.00956 -0.07307 0.00000 -0.07475 0.89663 D48 -2.17578 -0.00985 -0.08249 0.00000 -0.08498 -2.26076 D49 -3.09345 0.00440 0.06401 0.00000 0.06599 -3.02746 D50 0.04258 0.00410 0.05458 0.00000 0.05575 0.09834 D51 -1.05533 0.00100 0.04959 0.00000 0.05149 -1.00384 D52 2.08070 0.00071 0.04017 0.00000 0.04126 2.12195 D53 -2.96578 -0.00477 0.00419 0.00000 -0.00086 -2.96664 D54 -0.88942 -0.00314 -0.01551 0.00000 -0.01928 -0.90870 D55 1.21877 0.00204 0.03027 0.00000 0.02587 1.24464 D56 -0.91457 -0.00279 -0.01374 0.00000 -0.01009 -0.92467 D57 1.16178 -0.00116 -0.03344 0.00000 -0.02851 1.13327 D58 -3.01321 0.00402 0.01234 0.00000 0.01664 -2.99657 D59 1.20134 -0.00349 -0.00431 0.00000 -0.00531 1.19603 D60 -3.00549 -0.00187 -0.02401 0.00000 -0.02373 -3.02922 D61 -0.89730 0.00332 0.02177 0.00000 0.02142 -0.87588 D62 1.86716 0.00131 -0.03077 0.00000 -0.03136 1.83580 D63 -0.21189 0.00148 0.02521 0.00000 0.02635 -0.18554 D64 -2.34856 -0.01037 -0.08511 0.00000 -0.08522 -2.43377 D65 -0.20919 -0.00008 0.00608 0.00000 0.00635 -0.20285 D66 -2.23107 0.00629 0.03575 0.00000 0.03566 -2.19541 D67 1.99903 -0.00305 -0.01966 0.00000 -0.01703 1.98201 D68 2.00551 -0.00914 -0.06239 0.00000 -0.06383 1.94168 D69 -0.01637 -0.00277 -0.03273 0.00000 -0.03451 -0.05088 D70 -2.06945 -0.01212 -0.08813 0.00000 -0.08720 -2.15665 D71 -2.20839 0.00178 0.02544 0.00000 0.02685 -2.18154 D72 2.05292 0.00815 0.05511 0.00000 0.05616 2.10908 D73 -0.00016 -0.00120 -0.00030 0.00000 0.00347 0.00331 D74 2.41862 -0.00387 -0.03048 0.00000 -0.03011 2.38851 D75 -1.73680 0.00202 0.00196 0.00000 0.00218 -1.73462 D76 0.36597 -0.00159 -0.01773 0.00000 -0.01788 0.34809 D77 -0.37837 0.00018 -0.00705 0.00000 -0.00567 -0.38404 D78 -2.42880 0.00275 0.01013 0.00000 0.01076 -2.41804 D79 1.72635 -0.00314 -0.02283 0.00000 -0.02205 1.70431 D80 -1.66600 -0.00656 -0.05869 0.00000 -0.05838 -1.72438 D81 0.23892 0.00293 0.02882 0.00000 0.02877 0.26769 D82 2.34558 0.00940 0.07913 0.00000 0.08329 2.42887 Item Value Threshold Converged? Maximum Force 0.072936 0.000450 NO RMS Force 0.008344 0.000300 NO Maximum Displacement 0.416484 0.001800 NO RMS Displacement 0.107504 0.001200 NO Predicted change in Energy=-6.212516D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.681304 -0.538423 1.526527 2 6 0 -0.863219 -1.141756 0.217779 3 6 0 -2.126123 -0.642969 -0.435420 4 6 0 -2.219035 0.896605 -0.375505 5 6 0 -1.038109 1.467572 0.348045 6 6 0 -0.767526 0.813566 1.601294 7 1 0 -0.499135 -1.188298 2.368488 8 1 0 -0.749347 -2.223610 0.199241 9 1 0 -2.155663 -1.002037 -1.476927 10 1 0 -2.275340 1.306605 -1.396927 11 1 0 -1.001171 2.552486 0.366496 12 1 0 -0.636980 1.403438 2.496343 13 6 0 0.661014 0.747809 -0.849837 14 8 0 1.920009 0.950849 -0.279254 15 6 0 2.383708 -0.326396 0.208680 16 6 0 0.437675 -0.721813 -0.952377 17 1 0 3.447716 -0.436773 -0.060589 18 1 0 2.211578 -0.411907 1.297759 19 8 0 1.615660 -1.326803 -0.494413 20 1 0 -3.127416 1.222349 0.155498 21 1 0 -2.991837 -1.084762 0.083349 22 1 0 0.586473 1.332320 -1.759304 23 1 0 0.220703 -1.070440 -1.949960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.452558 0.000000 3 C 2.438784 1.506779 0.000000 4 C 2.835780 2.518956 1.543539 0.000000 5 C 2.353751 2.618425 2.500395 1.498036 0.000000 6 C 1.356797 2.397198 2.848769 2.453876 1.439296 7 H 1.079084 2.181805 3.287305 3.851542 3.380285 8 H 2.146200 1.087988 2.190144 3.496578 3.705448 9 H 3.377782 2.135874 1.102061 2.195903 3.267785 10 H 3.806792 3.255124 2.178899 1.102077 2.145129 11 H 3.316882 3.699807 3.481310 2.185337 1.085700 12 H 2.171021 3.423602 3.873056 3.317723 2.186367 13 C 3.017170 2.652083 3.142314 2.922638 2.200000 14 O 3.499373 3.517442 4.351532 4.140519 3.067730 15 C 3.343049 3.347750 4.566581 4.798150 3.866080 16 C 2.725933 1.799428 2.616586 3.163885 2.943202 17 H 4.424712 4.377059 5.590232 5.830020 4.890412 18 H 2.904670 3.339673 4.676852 4.913486 3.872320 19 O 3.159397 2.585789 3.804215 4.434250 3.944712 20 H 3.311118 3.274059 2.197995 1.101467 2.112442 21 H 2.778455 2.133620 1.101709 2.175681 3.225139 22 H 3.987935 3.483033 3.607300 3.158421 2.664297 23 H 3.630788 2.424678 2.825625 3.507207 3.647868 6 7 8 9 10 6 C 0.000000 7 H 2.160574 0.000000 8 H 3.345224 2.416632 0.000000 9 H 3.833899 4.191180 2.505893 0.000000 10 H 3.392038 4.853637 4.163991 2.313126 0.000000 11 H 2.145498 4.272409 4.785654 4.167217 2.507067 12 H 1.079863 2.598547 4.294739 4.886674 4.225062 13 C 2.837797 3.930912 3.452392 3.374740 3.038706 14 O 3.283010 4.175973 4.175118 4.675392 4.356227 15 C 3.628934 3.703840 3.662723 4.889136 5.191473 16 C 3.214208 3.481862 2.233973 2.660654 3.416512 17 H 4.700368 4.694980 4.568986 5.807184 6.130133 18 H 3.235580 3.016158 3.640891 5.207680 5.508815 19 O 3.827890 3.561987 2.622724 3.910714 4.784271 20 H 2.797590 4.197190 4.187094 2.925237 1.772895 21 H 3.294748 3.383215 2.517771 1.772143 2.902279 22 H 3.660060 4.956887 4.273751 3.612239 2.884779 23 H 4.139744 4.379618 2.624854 2.423954 3.490906 11 12 13 14 15 11 H 0.000000 12 H 2.447284 0.000000 13 C 2.738464 3.648500 0.000000 14 O 3.393454 3.800917 1.397089 0.000000 15 C 4.446378 4.165367 2.289552 1.443763 0.000000 16 C 3.811921 4.191091 1.490028 2.334140 2.300315 17 H 5.376864 5.158392 3.129193 2.075379 1.103087 18 H 4.469523 3.584182 2.891601 2.104540 1.105909 19 O 4.757925 4.633921 2.311209 2.307947 1.443970 20 H 2.516883 3.422663 3.948176 5.073384 5.724852 21 H 4.156019 4.190350 4.191953 5.329299 5.430222 22 H 2.920350 4.428591 1.083670 2.028395 3.139164 23 H 4.470407 5.159971 2.170294 3.124822 3.145142 16 17 18 19 20 16 C 0.000000 17 H 3.152281 0.000000 18 H 2.881993 1.836781 0.000000 19 O 1.401211 2.082494 2.098579 0.000000 20 H 4.209160 6.784669 5.699158 5.423775 0.000000 21 H 3.600835 6.473674 5.385448 4.649885 2.312217 22 H 2.211953 3.768558 3.876716 3.119312 4.179896 23 H 1.078791 3.792739 3.865867 2.032300 4.571623 21 22 23 21 H 0.000000 22 H 4.694887 0.000000 23 H 3.801969 2.437909 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 0.715441 0.217482 1.549874 2 6 0 0.648309 1.179264 0.463414 3 6 0 1.886363 1.113201 -0.392881 4 6 0 2.217985 -0.341231 -0.789325 5 6 0 1.230832 -1.290527 -0.182300 6 6 0 1.013811 -1.064990 1.222551 7 1 0 0.537355 0.567816 2.554847 8 1 0 0.370377 2.186129 0.767869 9 1 0 1.738207 1.743592 -1.284618 10 1 0 2.215042 -0.438188 -1.887125 11 1 0 1.361214 -2.327239 -0.477213 12 1 0 1.080571 -1.891319 1.914524 13 6 0 -0.686929 -0.585664 -0.997994 14 8 0 -1.824494 -1.159322 -0.424652 15 6 0 -2.415687 -0.169435 0.444294 16 6 0 -0.702601 0.870948 -0.684594 17 1 0 -3.508359 -0.181584 0.293556 18 1 0 -2.131399 -0.356765 1.496493 19 8 0 -1.896419 1.106128 0.010302 20 1 0 3.221411 -0.632240 -0.440500 21 1 0 2.730127 1.543094 0.170162 22 1 0 -0.632330 -0.874968 -2.040905 23 1 0 -0.660055 1.512949 -1.550513 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0011833 1.0309642 0.9566923 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 380.3769521729 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_Minimise_pm6_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999675 -0.002127 0.024410 -0.006992 Ang= -2.92 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.118527673939E-01 A.U. after 15 cycles NFock= 14 Conv=0.30D-08 -V/T= 0.9997 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 0.008659022 0.011720736 0.018620898 2 6 0.045638568 -0.008620652 -0.051254622 3 6 -0.010457947 0.002897222 -0.008572784 4 6 0.005137020 -0.005123877 -0.013601156 5 6 0.042892295 0.002150644 -0.025478814 6 6 0.008174947 -0.014981060 0.006642631 7 1 0.002368229 -0.000017883 0.002686520 8 1 -0.002432244 -0.009363321 0.001886598 9 1 -0.004073676 0.000744619 -0.002846060 10 1 -0.001939497 0.001287101 -0.002275660 11 1 0.008490995 0.001573645 -0.007766102 12 1 0.002344137 -0.000947245 0.002159526 13 6 -0.044922020 0.023968893 0.013140437 14 8 -0.004708902 0.004329000 0.006812945 15 6 0.008914474 -0.003987526 0.010032618 16 6 -0.053026931 0.007893671 0.047031151 17 1 -0.003733154 0.000233409 -0.003260893 18 1 -0.003182434 0.001278789 -0.003534980 19 8 0.016505060 -0.010342387 0.006135726 20 1 -0.004961084 -0.000663992 -0.000138647 21 1 -0.004030050 -0.001577223 -0.000064345 22 1 -0.005248551 0.008314777 0.006019518 23 1 -0.006408257 -0.010767340 -0.002374505 ------------------------------------------------------------------- Cartesian Forces: Max 0.053026931 RMS 0.016076264 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.067504864 RMS 0.008583113 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 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00362 0.00607 0.01232 0.01598 0.01653 Eigenvalues --- 0.01875 0.01908 0.03004 0.03183 0.03322 Eigenvalues --- 0.03667 0.04212 0.04289 0.04834 0.04943 Eigenvalues --- 0.05077 0.05367 0.05725 0.05881 0.06306 Eigenvalues --- 0.06617 0.07642 0.07657 0.07766 0.07927 Eigenvalues --- 0.08076 0.08490 0.09305 0.10162 0.10179 Eigenvalues --- 0.11410 0.11576 0.12036 0.12650 0.15997 Eigenvalues --- 0.16058 0.16423 0.19005 0.20217 0.23790 Eigenvalues --- 0.25359 0.25770 0.27763 0.28467 0.33320 Eigenvalues --- 0.33732 0.33908 0.33966 0.33994 0.34040 Eigenvalues --- 0.34152 0.34316 0.34339 0.34358 0.35150 Eigenvalues --- 0.35202 0.36556 0.38163 0.39179 0.42583 Eigenvalues --- 0.44396 0.515131000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.29509595D-02 EMin= 3.61703681D-03 Quartic linear search produced a step of 0.44706. Iteration 1 RMS(Cart)= 0.05777997 RMS(Int)= 0.02607745 Iteration 2 RMS(Cart)= 0.02904192 RMS(Int)= 0.00784326 Iteration 3 RMS(Cart)= 0.01177150 RMS(Int)= 0.00202831 Iteration 4 RMS(Cart)= 0.00003931 RMS(Int)= 0.00202805 Iteration 5 RMS(Cart)= 0.00000010 RMS(Int)= 0.00202805 Iteration 1 RMS(Cart)= 0.00020484 RMS(Int)= 0.00005419 Iteration 2 RMS(Cart)= 0.00002968 RMS(Int)= 0.00005745 Iteration 3 RMS(Cart)= 0.00000430 RMS(Int)= 0.00005843 Iteration 4 RMS(Cart)= 0.00000062 RMS(Int)= 0.00005858 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74494 0.02149 -0.03318 0.10117 0.06510 2.81004 R2 2.56398 -0.00392 0.01021 -0.00490 0.00383 2.56781 R3 2.03917 0.00251 -0.00426 0.00940 0.00514 2.04431 R4 2.84740 0.01922 -0.02872 0.10264 0.07263 2.92003 R5 2.05600 0.00902 -0.00335 0.03042 0.02706 2.08306 R6 3.40043 -0.05831 -0.22337 -0.32456 -0.54854 2.85189 R7 2.91687 0.00567 -0.00714 0.02894 0.02030 2.93717 R8 2.08259 0.00256 0.00260 0.00720 0.00980 2.09239 R9 2.08193 0.00377 0.00426 0.01027 0.01453 2.09646 R10 2.83088 0.01684 -0.03316 0.07210 0.03907 2.86995 R11 2.08262 0.00269 0.00261 0.00757 0.01017 2.09280 R12 2.08147 0.00383 0.00413 0.01050 0.01462 2.09609 R13 2.71987 0.01744 -0.04010 0.07480 0.03635 2.75622 R14 2.05168 0.00173 -0.00464 0.00735 0.00271 2.05438 R15 4.15740 -0.06750 0.00000 0.00000 0.00000 4.15740 R16 2.04064 0.00156 -0.00382 0.00631 0.00249 2.04314 R17 2.64012 0.00163 -0.01555 0.00784 -0.00708 2.63303 R18 2.81574 0.01202 -0.03574 0.05931 0.02692 2.84267 R19 2.04784 -0.00021 -0.00754 0.00236 -0.00518 2.04266 R20 2.72832 0.00579 0.01702 0.00668 0.02344 2.75176 R21 2.08453 -0.00283 0.00356 -0.01030 -0.00673 2.07780 R22 2.08986 -0.00308 0.00347 -0.01115 -0.00768 2.08218 R23 2.72871 0.00202 0.01705 -0.00106 0.01566 2.74437 R24 2.64790 0.01917 -0.01350 0.05984 0.04583 2.69373 R25 2.03862 0.00696 -0.01029 0.02691 0.01662 2.05524 A1 2.04382 -0.00206 0.01347 0.00245 0.01289 2.05671 A2 2.06462 0.00277 -0.01656 0.01589 0.00082 2.06544 A3 2.17468 -0.00070 0.00306 -0.01821 -0.01365 2.16103 A4 1.93698 0.00768 0.01339 0.00266 0.01463 1.95161 A5 1.99903 -0.00236 0.00980 -0.02173 -0.01255 1.98648 A6 1.98061 -0.00854 -0.01408 -0.01418 -0.02810 1.95251 A7 1.99270 -0.00052 0.01583 -0.01422 0.00062 1.99332 A8 1.82015 -0.00513 -0.01249 0.01686 0.00429 1.82444 A9 1.71663 0.00762 -0.01747 0.03684 0.02070 1.73733 A10 1.94314 -0.00585 0.00987 -0.00753 0.00060 1.94374 A11 1.90107 0.00434 -0.00304 0.01731 0.01574 1.91681 A12 1.89836 0.00250 -0.00233 0.02236 0.01961 1.91797 A13 1.93912 -0.00089 0.00137 -0.00943 -0.00877 1.93035 A14 1.91176 0.00219 -0.00735 -0.00692 -0.01268 1.89909 A15 1.86846 -0.00205 0.00109 -0.01527 -0.01479 1.85367 A16 1.92993 0.00347 0.00645 0.01007 0.01644 1.94637 A17 1.91577 -0.00086 -0.00573 -0.00255 -0.00867 1.90710 A18 1.94264 -0.00272 0.00168 -0.01731 -0.01560 1.92703 A19 1.92424 -0.00040 0.00357 0.01423 0.01688 1.94112 A20 1.88027 0.00067 -0.00773 0.00820 0.00155 1.88182 A21 1.86989 -0.00026 0.00162 -0.01296 -0.01152 1.85836 A22 1.97749 0.00397 0.02494 0.02799 0.04586 2.02335 A23 1.99972 0.00146 0.01732 0.01536 0.02637 2.02610 A24 1.79379 -0.00371 -0.04117 -0.03981 -0.07975 1.71404 A25 2.01847 0.00176 0.01506 0.02842 0.03651 2.05499 A26 1.75204 -0.00356 -0.03652 -0.04283 -0.07747 1.67457 A27 1.88589 -0.00205 0.00760 -0.01167 -0.00088 1.88501 A28 2.00066 0.00171 0.00114 0.00857 0.01103 2.01169 A29 2.19236 -0.00318 0.00806 -0.02413 -0.01680 2.17556 A30 2.09005 0.00145 -0.00925 0.01546 0.00550 2.09555 A31 2.01094 -0.00444 -0.02557 -0.02288 -0.05089 1.96005 A32 1.81769 0.00309 -0.01649 -0.03199 -0.04602 1.77167 A33 1.80017 -0.00576 -0.01090 -0.01914 -0.02695 1.77323 A34 1.88233 -0.00186 0.01472 -0.00203 0.00856 1.89089 A35 1.90324 0.00274 0.00832 0.01800 0.02103 1.92427 A36 2.05322 0.00592 0.02906 0.05495 0.08052 2.13374 A37 1.87432 0.00434 -0.00681 0.01472 0.00961 1.88393 A38 1.89212 -0.00129 -0.00199 -0.00591 -0.00790 1.88422 A39 1.92968 -0.00161 0.00005 -0.01011 -0.01012 1.91956 A40 1.85201 0.00179 -0.01003 0.00916 -0.00128 1.85073 A41 1.96360 0.00394 0.01262 0.02277 0.03540 1.99900 A42 1.90167 -0.00201 0.00076 -0.00799 -0.00755 1.89412 A43 1.92106 -0.00097 -0.00242 -0.00870 -0.01086 1.91020 A44 1.86899 0.00768 0.04296 0.06779 0.11178 1.98077 A45 1.86970 -0.00276 -0.03061 0.00403 -0.02856 1.84115 A46 1.96115 -0.00675 -0.03930 -0.04284 -0.08639 1.87477 A47 1.85183 -0.00172 0.00656 -0.02262 -0.01468 1.83715 A48 1.99602 0.00133 0.01280 -0.00194 0.01403 2.01005 A49 1.90899 0.00221 0.00979 -0.00249 0.00290 1.91189 A50 1.88302 -0.00271 -0.00479 0.00161 -0.00421 1.87881 D1 -0.89123 0.00268 0.03480 0.00169 0.03577 -0.85547 D2 3.10410 -0.00165 -0.00636 0.03916 0.03261 3.13671 D3 1.15165 -0.00415 0.01906 0.01569 0.03264 1.18430 D4 2.23900 0.00361 0.03112 0.01316 0.04397 2.28297 D5 -0.04885 -0.00072 -0.01004 0.05063 0.04081 -0.00803 D6 -2.00130 -0.00322 0.01539 0.02716 0.04085 -1.96045 D7 0.00455 -0.00135 0.00111 0.02041 0.02007 0.02462 D8 -3.12017 -0.00009 0.00606 0.02682 0.03316 -3.08701 D9 -3.12489 -0.00237 0.00508 0.00788 0.01125 -3.11364 D10 0.03357 -0.00111 0.01003 0.01430 0.02435 0.05792 D11 0.85307 -0.00285 -0.03033 0.00284 -0.02644 0.82663 D12 2.99730 -0.00486 -0.02422 -0.00215 -0.02624 2.97105 D13 -1.25509 -0.00354 -0.02590 0.00148 -0.02398 -1.27907 D14 -3.13900 0.00049 0.00721 -0.03842 -0.03004 3.11415 D15 -0.99477 -0.00152 0.01332 -0.04340 -0.02984 -1.02461 D16 1.03603 -0.00020 0.01164 -0.03977 -0.02758 1.00845 D17 -1.28579 0.00639 -0.01320 0.00801 -0.00323 -1.28903 D18 0.85843 0.00438 -0.00709 0.00303 -0.00304 0.85539 D19 2.88923 0.00570 -0.00877 0.00666 -0.00078 2.88845 D20 -0.80526 -0.00273 -0.00430 -0.03066 -0.03480 -0.84005 D21 1.17523 -0.00238 0.01098 -0.02289 -0.01296 1.16227 D22 -3.01101 -0.00548 -0.02763 -0.04883 -0.07152 -3.08253 D23 1.30476 -0.00146 -0.00449 -0.02419 -0.02975 1.27501 D24 -2.99794 -0.00111 0.01079 -0.01641 -0.00790 -3.00585 D25 -0.90099 -0.00421 -0.02782 -0.04235 -0.06647 -0.96746 D26 -2.92455 -0.00078 0.00182 -0.02099 -0.01997 -2.94453 D27 -0.94407 -0.00043 0.01710 -0.01322 0.00187 -0.94221 D28 1.15288 -0.00353 -0.02151 -0.03915 -0.05670 1.09618 D29 -0.02388 -0.00026 -0.00690 -0.03219 -0.03717 -0.06105 D30 2.10288 0.00094 -0.00195 -0.00943 -0.01081 2.09207 D31 -2.11318 -0.00162 -0.00255 -0.03785 -0.03963 -2.15281 D32 -2.14612 -0.00113 -0.01069 -0.04252 -0.05157 -2.19768 D33 -0.01936 0.00008 -0.00574 -0.01976 -0.02521 -0.04457 D34 2.04777 -0.00249 -0.00634 -0.04818 -0.05403 1.99373 D35 2.07640 0.00057 -0.00825 -0.01363 -0.02069 2.05571 D36 -2.08002 0.00177 -0.00330 0.00912 0.00567 -2.07436 D37 -0.01290 -0.00079 -0.00390 -0.01929 -0.02315 -0.03605 D38 -0.84644 0.00484 0.03262 0.04766 0.08169 -0.76476 D39 3.06898 -0.00381 -0.02826 -0.04356 -0.07297 2.99601 D40 1.02791 0.00028 -0.02075 -0.01199 -0.03427 0.99364 D41 -2.96821 0.00389 0.03321 0.03468 0.06981 -2.89840 D42 0.94722 -0.00476 -0.02767 -0.05653 -0.08485 0.86237 D43 -1.09386 -0.00068 -0.02015 -0.02497 -0.04615 -1.14001 D44 1.27999 0.00404 0.03374 0.03776 0.07351 1.35350 D45 -1.08777 -0.00461 -0.02714 -0.05345 -0.08115 -1.16891 D46 -3.12884 -0.00053 -0.01963 -0.02189 -0.04245 3.11189 D47 0.89663 -0.00472 -0.03342 -0.04149 -0.07542 0.82121 D48 -2.26076 -0.00595 -0.03799 -0.04790 -0.08811 -2.34887 D49 -3.02746 0.00391 0.02950 0.04474 0.07733 -2.95013 D50 0.09834 0.00267 0.02493 0.03832 0.06464 0.16297 D51 -1.00384 0.00002 0.02302 0.01657 0.04244 -0.96140 D52 2.12195 -0.00122 0.01844 0.01015 0.02975 2.15171 D53 -2.96664 -0.00132 -0.00038 0.00023 -0.00435 -2.97099 D54 -0.90870 -0.00392 -0.00862 -0.03582 -0.04633 -0.95503 D55 1.24464 0.00148 0.01157 0.00293 0.01184 1.25649 D56 -0.92467 0.00051 -0.00451 0.00263 0.00157 -0.92310 D57 1.13327 -0.00209 -0.01275 -0.03342 -0.04041 1.09286 D58 -2.99657 0.00331 0.00744 0.00533 0.01776 -2.97881 D59 1.19603 -0.00011 -0.00237 0.00874 0.00550 1.20153 D60 -3.02922 -0.00271 -0.01061 -0.02731 -0.03648 -3.06570 D61 -0.87588 0.00269 0.00958 0.01144 0.02170 -0.85418 D62 1.83580 0.00294 -0.01402 -0.01257 -0.02462 1.81119 D63 -0.18554 0.00294 0.01178 0.04222 0.05425 -0.13128 D64 -2.43377 -0.00513 -0.03810 -0.03822 -0.07442 -2.50819 D65 -0.20285 0.00064 0.00284 0.02521 0.02972 -0.17313 D66 -2.19541 0.00110 0.01594 0.00037 0.01758 -2.17783 D67 1.98201 -0.00128 -0.00761 0.02044 0.01584 1.99785 D68 1.94168 -0.00380 -0.02853 -0.02000 -0.04848 1.89321 D69 -0.05088 -0.00334 -0.01543 -0.04484 -0.06061 -0.11150 D70 -2.15665 -0.00572 -0.03898 -0.02477 -0.06235 -2.21900 D71 -2.18154 0.00270 0.01200 0.04307 0.05740 -2.12414 D72 2.10908 0.00315 0.02511 0.01822 0.04527 2.15435 D73 0.00331 0.00078 0.00155 0.03829 0.04353 0.04684 D74 2.38851 -0.00201 -0.01346 -0.02635 -0.03947 2.34904 D75 -1.73462 0.00100 0.00097 -0.00843 -0.00715 -1.74177 D76 0.34809 0.00003 -0.00799 -0.01890 -0.02622 0.32187 D77 -0.38404 -0.00053 -0.00254 -0.00816 -0.01072 -0.39477 D78 -2.41804 0.00103 0.00481 -0.00214 0.00281 -2.41523 D79 1.70431 -0.00193 -0.00986 -0.01957 -0.02924 1.67507 D80 -1.72438 -0.00436 -0.02610 -0.03848 -0.06452 -1.78890 D81 0.26769 0.00235 0.01286 0.03012 0.04282 0.31051 D82 2.42887 0.00419 0.03723 0.01236 0.05239 2.48126 Item Value Threshold Converged? Maximum Force 0.048810 0.000450 NO RMS Force 0.006326 0.000300 NO Maximum Displacement 0.400895 0.001800 NO RMS Displacement 0.090938 0.001200 NO Predicted change in Energy=-3.667688D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.539597 -0.533852 1.475401 2 6 0 -0.765461 -1.135758 0.134548 3 6 0 -2.079212 -0.634463 -0.506106 4 6 0 -2.205996 0.911178 -0.402607 5 6 0 -1.049119 1.514198 0.374883 6 6 0 -0.667220 0.813598 1.595795 7 1 0 -0.286991 -1.190514 2.297157 8 1 0 -0.640284 -2.230690 0.111329 9 1 0 -2.129357 -0.959545 -1.563368 10 1 0 -2.272081 1.341451 -1.420922 11 1 0 -0.986343 2.599515 0.373499 12 1 0 -0.481248 1.369979 2.503984 13 6 0 0.597859 0.736265 -0.858926 14 8 0 1.843481 0.944507 -0.270320 15 6 0 2.295082 -0.323804 0.284545 16 6 0 0.309882 -0.740143 -0.847630 17 1 0 3.349150 -0.460765 0.003237 18 1 0 2.103995 -0.349552 1.369387 19 8 0 1.505489 -1.351981 -0.370011 20 1 0 -3.145655 1.188266 0.117585 21 1 0 -2.948627 -1.099529 0.002422 22 1 0 0.501577 1.335961 -1.753074 23 1 0 0.043008 -1.166709 -1.811821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487007 0.000000 3 C 2.511356 1.545211 0.000000 4 C 2.896879 2.560005 1.554282 0.000000 5 C 2.380181 2.675909 2.540468 1.518713 0.000000 6 C 1.358825 2.438213 2.916948 2.524076 1.458531 7 H 1.081803 2.215583 3.373356 3.922806 3.404620 8 H 2.179469 1.102308 2.235996 3.547804 3.776346 9 H 3.455816 2.184990 1.107246 2.202917 3.323121 10 H 3.860952 3.290282 2.185937 1.107460 2.179540 11 H 3.351382 3.749420 3.525149 2.222695 1.087131 12 H 2.164708 3.460306 3.953722 3.410795 2.208245 13 C 2.890689 2.519941 3.028215 2.846125 2.200000 14 O 3.303354 3.361250 4.235123 4.051775 3.017942 15 C 3.081828 3.169967 4.456017 4.717739 3.817079 16 C 2.482064 1.509155 2.415694 3.042130 2.902323 17 H 4.158721 4.171676 5.454972 5.736427 4.835636 18 H 2.652128 3.221293 4.593242 4.827569 3.795356 19 O 2.873544 2.336353 3.658338 4.347192 3.910994 20 H 3.406009 3.326665 2.201961 1.109205 2.137264 21 H 2.879772 2.187461 1.109400 2.181397 3.252450 22 H 3.873408 3.358258 3.478214 3.055349 2.639058 23 H 3.397905 2.107827 2.547940 3.370686 3.627903 6 7 8 9 10 6 C 0.000000 7 H 2.157069 0.000000 8 H 3.387041 2.446349 0.000000 9 H 3.906685 4.283843 2.576384 0.000000 10 H 3.457569 4.916862 4.215535 2.309814 0.000000 11 H 2.187543 4.307420 4.849677 4.210088 2.540825 12 H 1.081181 2.576167 4.326073 4.968530 4.314254 13 C 2.762619 3.802143 3.358156 3.287813 2.986410 14 O 3.130998 3.960955 4.049274 4.591387 4.291771 15 C 3.433409 3.386576 3.504653 4.836797 5.151763 16 C 3.056005 3.232456 2.011006 2.551530 3.365744 17 H 4.504606 4.360748 4.365765 5.719884 6.072434 18 H 3.013937 2.699035 3.557030 5.185982 5.458512 19 O 3.643459 3.217583 2.368156 3.845805 4.756997 20 H 2.910003 4.310578 4.238653 2.910594 1.775839 21 H 3.376938 3.515451 2.572904 1.772708 2.905513 22 H 3.585230 4.838314 4.183401 3.496734 2.793481 23 H 4.004733 4.122276 2.301619 2.196319 3.435594 11 12 13 14 15 11 H 0.000000 12 H 2.511144 0.000000 13 C 2.738662 3.588207 0.000000 14 O 3.340877 3.644470 1.393340 0.000000 15 C 4.395618 3.937362 2.304742 1.456170 0.000000 16 C 3.784795 4.038790 1.504274 2.350162 2.322967 17 H 5.319672 4.927202 3.121828 2.077658 1.099524 18 H 4.386226 3.305689 2.900487 2.105017 1.101844 19 O 4.730365 4.429000 2.328862 2.323367 1.452256 20 H 2.592247 3.581478 3.895097 5.010127 5.649412 21 H 4.203710 4.294676 4.085293 5.216970 5.308279 22 H 2.886657 4.369170 1.080928 2.037768 3.181724 23 H 4.474330 5.033468 2.199358 3.174139 3.190152 16 17 18 19 20 16 C 0.000000 17 H 3.168466 0.000000 18 H 2.878640 1.851795 0.000000 19 O 1.425462 2.081505 2.094893 0.000000 20 H 4.073222 6.701856 5.611659 5.322006 0.000000 21 H 3.386684 6.330088 5.287727 4.476784 2.299149 22 H 2.273056 3.797568 3.893386 3.185237 4.101644 23 H 1.087586 3.837104 3.877563 2.062036 4.408638 21 22 23 21 H 0.000000 22 H 4.573542 0.000000 23 H 3.499410 2.545013 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 0.450949 0.167091 1.542748 2 6 0 0.494186 1.173466 0.448888 3 6 0 1.841479 1.142483 -0.307102 4 6 0 2.250102 -0.310829 -0.676836 5 6 0 1.263158 -1.324555 -0.124757 6 6 0 0.825545 -1.105679 1.249252 7 1 0 0.127389 0.488438 2.523738 8 1 0 0.172603 2.181379 0.758368 9 1 0 1.776856 1.772101 -1.215617 10 1 0 2.339364 -0.396603 -1.777356 11 1 0 1.397111 -2.351388 -0.455702 12 1 0 0.790668 -1.932637 1.944865 13 6 0 -0.559294 -0.536937 -1.072561 14 8 0 -1.714458 -1.141482 -0.581117 15 6 0 -2.357707 -0.205412 0.330165 16 6 0 -0.542046 0.895116 -0.612381 17 1 0 -3.432433 -0.190980 0.098418 18 1 0 -2.117955 -0.469754 1.372615 19 8 0 -1.801748 1.100434 0.022393 20 1 0 3.250205 -0.549249 -0.260560 21 1 0 2.638165 1.588758 0.322898 22 1 0 -0.403334 -0.812681 -2.106025 23 1 0 -0.407226 1.632536 -1.400340 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9982092 1.1028491 1.0104242 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.2193249122 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_Minimise_pm6_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999329 -0.015811 0.032949 -0.002571 Ang= -4.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.303670497788E-01 A.U. after 14 cycles NFock= 13 Conv=0.51D-08 -V/T= 0.9992 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 -0.006395744 0.010994966 0.015390380 2 6 -0.022096765 -0.005039656 0.005242861 3 6 -0.012204921 0.002733711 0.007007393 4 6 0.008955433 -0.003810354 0.000342261 5 6 0.041426753 -0.019097650 -0.031017363 6 6 -0.001717593 -0.014495184 -0.007345928 7 1 0.001063770 -0.000004130 -0.000562880 8 1 -0.013562259 -0.012760817 0.010982148 9 1 -0.001750276 0.000913447 0.001630746 10 1 0.000810546 0.000939041 0.002237421 11 1 0.004370209 -0.003178013 -0.004508074 12 1 0.000900887 -0.000219101 0.000043719 13 6 -0.040534121 0.029958750 0.020144907 14 8 -0.001736956 -0.002056563 0.004408322 15 6 0.000720557 -0.003895580 0.000225294 16 6 0.007572903 0.022770142 -0.008326946 17 1 -0.002559514 0.000078738 -0.002089961 18 1 -0.001047560 0.001557815 -0.002232276 19 8 0.030009863 -0.000928625 0.001731833 20 1 -0.000274131 -0.001388799 -0.001345100 21 1 0.002384082 -0.000223128 -0.000695551 22 1 -0.002468825 0.002266003 0.003996201 23 1 0.008133665 -0.005115013 -0.015259406 ------------------------------------------------------------------- Cartesian Forces: Max 0.041426753 RMS 0.012040228 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.050494024 RMS 0.007285984 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 3 4 DE= -1.85D-02 DEPred=-3.67D-02 R= 5.05D-01 TightC=F SS= 1.41D+00 RLast= 7.28D-01 DXNew= 8.4853D-01 2.1839D+00 Trust test= 5.05D-01 RLast= 7.28D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00356 0.00617 0.01221 0.01593 0.01652 Eigenvalues --- 0.01817 0.01867 0.03022 0.03154 0.03339 Eigenvalues --- 0.03503 0.04059 0.04165 0.04783 0.04853 Eigenvalues --- 0.05009 0.05638 0.05952 0.06177 0.06669 Eigenvalues --- 0.07512 0.07760 0.07911 0.08095 0.08106 Eigenvalues --- 0.08743 0.09280 0.10127 0.10246 0.11491 Eigenvalues --- 0.11693 0.12103 0.12766 0.15936 0.16048 Eigenvalues --- 0.16064 0.18316 0.19112 0.20870 0.23771 Eigenvalues --- 0.25611 0.25735 0.27633 0.28581 0.32723 Eigenvalues --- 0.33709 0.33871 0.33966 0.34034 0.34058 Eigenvalues --- 0.34163 0.34252 0.34339 0.34454 0.34749 Eigenvalues --- 0.35203 0.35247 0.37974 0.39023 0.42078 Eigenvalues --- 0.42668 0.516231000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.74307421D-02 EMin= 3.55818348D-03 Quartic linear search produced a step of -0.24793. Iteration 1 RMS(Cart)= 0.05506062 RMS(Int)= 0.00156059 Iteration 2 RMS(Cart)= 0.00166691 RMS(Int)= 0.00060345 Iteration 3 RMS(Cart)= 0.00000279 RMS(Int)= 0.00060345 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00060345 Iteration 1 RMS(Cart)= 0.00010083 RMS(Int)= 0.00002606 Iteration 2 RMS(Cart)= 0.00001424 RMS(Int)= 0.00002760 Iteration 3 RMS(Cart)= 0.00000201 RMS(Int)= 0.00002804 Iteration 4 RMS(Cart)= 0.00000028 RMS(Int)= 0.00002811 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81004 0.00466 -0.01614 0.03531 0.02030 2.83034 R2 2.56781 -0.01446 -0.00095 -0.01360 -0.01352 2.55429 R3 2.04431 -0.00018 -0.00127 0.00166 0.00038 2.04469 R4 2.92003 0.00044 -0.01801 0.03317 0.01540 2.93543 R5 2.08306 0.01090 -0.00671 0.03166 0.02495 2.10801 R6 2.85189 0.04512 0.13600 0.04105 0.17733 3.02922 R7 2.93717 -0.00497 -0.00503 -0.00577 -0.01051 2.92666 R8 2.09239 -0.00175 -0.00243 0.00028 -0.00215 2.09024 R9 2.09646 -0.00209 -0.00360 0.00153 -0.00208 2.09439 R10 2.86995 -0.00314 -0.00969 -0.00038 -0.01006 2.85989 R11 2.09280 -0.00174 -0.00252 0.00049 -0.00203 2.09077 R12 2.09609 -0.00075 -0.00363 0.00427 0.00064 2.09674 R13 2.75622 0.00009 -0.00901 0.01614 0.00693 2.76315 R14 2.05438 -0.00291 -0.00067 -0.00484 -0.00551 2.04887 R15 4.15740 -0.05049 0.00000 0.00000 0.00000 4.15740 R16 2.04314 0.00008 -0.00062 0.00109 0.00047 2.04361 R17 2.63303 0.00090 0.00176 -0.00204 -0.00032 2.63271 R18 2.84267 0.00532 -0.00667 0.02608 0.01850 2.86116 R19 2.04266 -0.00183 0.00128 -0.00581 -0.00453 2.03813 R20 2.75176 -0.00156 -0.00581 0.00475 -0.00141 2.75035 R21 2.07780 -0.00193 0.00167 -0.00665 -0.00498 2.07282 R22 2.08218 -0.00205 0.00190 -0.00733 -0.00543 2.07675 R23 2.74437 -0.00510 -0.00388 -0.00461 -0.00864 2.73573 R24 2.69373 0.02263 -0.01136 0.05662 0.04545 2.73918 R25 2.05524 0.01354 -0.00412 0.03298 0.02886 2.08410 A1 2.05671 -0.00474 -0.00320 -0.00256 -0.00522 2.05149 A2 2.06544 0.00205 -0.00020 0.00206 0.00125 2.06669 A3 2.16103 0.00269 0.00339 0.00062 0.00343 2.16446 A4 1.95161 0.00228 -0.00363 -0.00647 -0.01076 1.94085 A5 1.98648 -0.00385 0.00311 -0.02677 -0.02332 1.96315 A6 1.95251 -0.00644 0.00697 -0.05038 -0.04320 1.90931 A7 1.99332 -0.00298 -0.00015 -0.02051 -0.02256 1.97076 A8 1.82444 -0.00193 -0.00106 0.00666 0.00500 1.82944 A9 1.73733 0.01377 -0.00513 0.10953 0.10444 1.84177 A10 1.94374 -0.00643 -0.00015 -0.00039 -0.00020 1.94354 A11 1.91681 0.00434 -0.00390 0.01613 0.01181 1.92861 A12 1.91797 -0.00030 -0.00486 0.00394 -0.00073 1.91725 A13 1.93035 -0.00071 0.00217 -0.01526 -0.01292 1.91743 A14 1.89909 0.00476 0.00314 0.00720 0.01002 1.90911 A15 1.85367 -0.00139 0.00367 -0.01215 -0.00833 1.84535 A16 1.94637 0.00484 -0.00408 0.02558 0.02146 1.96783 A17 1.90710 0.00207 0.00215 0.01157 0.01350 1.92060 A18 1.92703 -0.00482 0.00387 -0.03033 -0.02626 1.90077 A19 1.94112 -0.00398 -0.00419 0.00075 -0.00348 1.93764 A20 1.88182 0.00101 -0.00038 0.00097 0.00038 1.88221 A21 1.85836 0.00055 0.00286 -0.01107 -0.00811 1.85025 A22 2.02335 -0.00517 -0.01137 0.01470 0.00314 2.02649 A23 2.02610 0.00166 -0.00654 0.02568 0.01753 2.04363 A24 1.71404 0.00668 0.01977 -0.03430 -0.01432 1.69972 A25 2.05499 0.00167 -0.00905 0.04139 0.03276 2.08775 A26 1.67457 0.00768 0.01921 -0.01294 0.00585 1.68041 A27 1.88501 -0.01142 0.00022 -0.08467 -0.08442 1.80059 A28 2.01169 0.00544 -0.00274 0.02954 0.02621 2.03790 A29 2.17556 -0.00301 0.00416 -0.02041 -0.01594 2.15962 A30 2.09555 -0.00243 -0.00136 -0.00913 -0.01018 2.08537 A31 1.96005 -0.00163 0.01262 -0.06130 -0.04765 1.91240 A32 1.77167 0.00901 0.01141 -0.00616 0.00334 1.77501 A33 1.77323 -0.00590 0.00668 -0.04359 -0.03690 1.73633 A34 1.89089 -0.00355 -0.00212 0.00098 -0.00090 1.88999 A35 1.92427 0.00101 -0.00521 0.01826 0.01105 1.93532 A36 2.13374 0.00135 -0.01996 0.07221 0.05314 2.18688 A37 1.88393 0.00658 -0.00238 0.01636 0.01379 1.89772 A38 1.88422 -0.00101 0.00196 -0.00898 -0.00688 1.87734 A39 1.91956 -0.00170 0.00251 -0.01194 -0.00950 1.91006 A40 1.85073 0.00169 0.00032 -0.00086 -0.00073 1.85000 A41 1.99900 0.00216 -0.00878 0.03224 0.02347 2.02247 A42 1.89412 -0.00204 0.00187 -0.01255 -0.01041 1.88371 A43 1.91020 0.00086 0.00269 -0.00037 0.00213 1.91233 A44 1.98077 -0.01018 -0.02771 0.03394 0.00545 1.98622 A45 1.84115 0.01058 0.00708 0.04148 0.04868 1.88983 A46 1.87477 0.00699 0.02142 -0.01482 0.00797 1.88273 A47 1.83715 -0.00233 0.00364 -0.02138 -0.01805 1.81910 A48 2.01005 -0.00058 -0.00348 0.00241 -0.00199 2.00806 A49 1.91189 -0.00367 -0.00072 -0.04059 -0.04126 1.87062 A50 1.87881 -0.00275 0.00104 0.00048 0.00156 1.88037 D1 -0.85547 -0.00309 -0.00887 0.00010 -0.00840 -0.86387 D2 3.13671 0.00256 -0.00808 0.06010 0.05255 -3.09393 D3 1.18430 -0.00823 -0.00809 -0.02859 -0.03573 1.14857 D4 2.28297 -0.00190 -0.01090 0.03943 0.02863 2.31160 D5 -0.00803 0.00375 -0.01012 0.09943 0.08958 0.08155 D6 -1.96045 -0.00704 -0.01013 0.01074 0.00130 -1.95915 D7 0.02462 -0.00206 -0.00498 0.03673 0.03239 0.05701 D8 -3.08701 -0.00227 -0.00822 0.03696 0.02873 -3.05827 D9 -3.11364 -0.00332 -0.00279 -0.00494 -0.00689 -3.12053 D10 0.05792 -0.00353 -0.00604 -0.00471 -0.01055 0.04737 D11 0.82663 0.00217 0.00655 0.00805 0.01411 0.84074 D12 2.97105 -0.00008 0.00651 -0.00035 0.00576 2.97681 D13 -1.27907 0.00059 0.00595 -0.00337 0.00212 -1.27695 D14 3.11415 -0.00393 0.00745 -0.05535 -0.04748 3.06667 D15 -1.02461 -0.00619 0.00740 -0.06375 -0.05582 -1.08044 D16 1.00845 -0.00551 0.00684 -0.06677 -0.05946 0.94899 D17 -1.28903 0.00991 0.00080 0.06826 0.06845 -1.22058 D18 0.85539 0.00765 0.00075 0.05985 0.06010 0.91550 D19 2.88845 0.00833 0.00019 0.05684 0.05647 2.94492 D20 -0.84005 -0.00198 0.00863 -0.05030 -0.04189 -0.88195 D21 1.16227 -0.00351 0.00321 -0.03371 -0.03049 1.13178 D22 -3.08253 0.00075 0.01773 -0.06688 -0.04989 -3.13242 D23 1.27501 -0.00396 0.00738 -0.08146 -0.07435 1.20067 D24 -3.00585 -0.00548 0.00196 -0.06486 -0.06295 -3.06879 D25 -0.96746 -0.00122 0.01648 -0.09804 -0.08234 -1.04980 D26 -2.94453 -0.00252 0.00495 -0.05938 -0.05334 -2.99787 D27 -0.94221 -0.00405 -0.00046 -0.04279 -0.04194 -0.98415 D28 1.09618 0.00021 0.01406 -0.07596 -0.06134 1.03484 D29 -0.06105 0.00172 0.00921 -0.04702 -0.03857 -0.09962 D30 2.09207 0.00139 0.00268 -0.02058 -0.01808 2.07399 D31 -2.15281 0.00049 0.00983 -0.04473 -0.03521 -2.18802 D32 -2.19768 0.00112 0.01278 -0.05665 -0.04445 -2.24213 D33 -0.04457 0.00080 0.00625 -0.03022 -0.02395 -0.06852 D34 1.99373 -0.00010 0.01340 -0.05437 -0.04108 1.95265 D35 2.05571 0.00041 0.00513 -0.03757 -0.03290 2.02281 D36 -2.07436 0.00008 -0.00140 -0.01113 -0.01241 -2.08677 D37 -0.03605 -0.00082 0.00574 -0.03528 -0.02954 -0.06559 D38 -0.76476 -0.00096 -0.02025 0.08662 0.06620 -0.69855 D39 2.99601 0.00125 0.01809 -0.05312 -0.03521 2.96080 D40 0.99364 0.01002 0.00850 0.05750 0.06609 1.05973 D41 -2.89840 -0.00422 -0.01731 0.05308 0.03561 -2.86280 D42 0.86237 -0.00201 0.02104 -0.08666 -0.06581 0.79656 D43 -1.14001 0.00676 0.01144 0.02397 0.03550 -1.10452 D44 1.35350 -0.00329 -0.01823 0.06545 0.04705 1.40055 D45 -1.16891 -0.00108 0.02012 -0.07429 -0.05437 -1.22328 D46 3.11189 0.00770 0.01052 0.03633 0.04694 -3.12436 D47 0.82121 0.00157 0.01870 -0.08040 -0.06204 0.75916 D48 -2.34887 0.00175 0.02185 -0.08087 -0.05869 -2.40756 D49 -2.95013 -0.00073 -0.01917 0.05579 0.03616 -2.91398 D50 0.16297 -0.00055 -0.01603 0.05532 0.03951 0.20249 D51 -0.96140 -0.00888 -0.01052 -0.03796 -0.04953 -1.01093 D52 2.15171 -0.00870 -0.00738 -0.03843 -0.04618 2.10553 D53 -2.97099 0.00005 0.00108 -0.02658 -0.02392 -2.99490 D54 -0.95503 0.00022 0.01149 -0.05467 -0.04251 -0.99754 D55 1.25649 0.00297 -0.00294 0.00444 0.00204 1.25853 D56 -0.92310 -0.00232 -0.00039 -0.02084 -0.02220 -0.94530 D57 1.09286 -0.00216 0.01002 -0.04892 -0.04079 1.05207 D58 -2.97881 0.00060 -0.00440 0.01018 0.00376 -2.97505 D59 1.20153 -0.00076 -0.00136 -0.00846 -0.00989 1.19164 D60 -3.06570 -0.00059 0.00904 -0.03655 -0.02847 -3.09418 D61 -0.85418 0.00216 -0.00538 0.02256 0.01607 -0.83811 D62 1.81119 0.00973 0.00610 0.01425 0.01946 1.83064 D63 -0.13128 0.00180 -0.01345 0.05267 0.03975 -0.09153 D64 -2.50819 0.00220 0.01845 -0.06301 -0.04481 -2.55300 D65 -0.17313 0.00329 -0.00737 0.06781 0.05998 -0.11315 D66 -2.17783 -0.00289 -0.00436 0.01392 0.00970 -2.16814 D67 1.99785 0.00371 -0.00393 0.07862 0.07419 2.07203 D68 1.89321 0.00438 0.01202 -0.00410 0.00755 1.90076 D69 -0.11150 -0.00180 0.01503 -0.05799 -0.04273 -0.15423 D70 -2.21900 0.00480 0.01546 0.00672 0.02176 -2.19724 D71 -2.12414 0.00331 -0.01423 0.09394 0.07961 -2.04453 D72 2.15435 -0.00287 -0.01122 0.04005 0.02933 2.18367 D73 0.04684 0.00373 -0.01079 0.10475 0.09382 0.14066 D74 2.34904 -0.00090 0.00979 -0.04266 -0.03309 2.31595 D75 -1.74177 0.00000 0.00177 -0.01627 -0.01468 -1.75645 D76 0.32187 0.00109 0.00650 -0.02342 -0.01749 0.30438 D77 -0.39477 -0.00026 0.00266 -0.01221 -0.00922 -0.40399 D78 -2.41523 0.00103 -0.00070 0.00468 0.00402 -2.41121 D79 1.67507 -0.00088 0.00725 -0.02698 -0.01974 1.65533 D80 -1.78890 0.00915 0.01600 -0.00634 0.01034 -1.77856 D81 0.31051 0.00146 -0.01062 0.04198 0.03118 0.34169 D82 2.48126 -0.00278 -0.01299 0.00843 -0.00350 2.47776 Item Value Threshold Converged? Maximum Force 0.051856 0.000450 NO RMS Force 0.005858 0.000300 NO Maximum Displacement 0.294079 0.001800 NO RMS Displacement 0.055048 0.001200 NO Predicted change in Energy=-1.318071D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.581975 -0.578082 1.492889 2 6 0 -0.826776 -1.189093 0.147527 3 6 0 -2.128964 -0.634738 -0.492731 4 6 0 -2.182559 0.911034 -0.413687 5 6 0 -1.035607 1.496466 0.381368 6 6 0 -0.652707 0.768230 1.590121 7 1 0 -0.329164 -1.232004 2.317029 8 1 0 -0.795904 -2.303880 0.173351 9 1 0 -2.211439 -0.960199 -1.546651 10 1 0 -2.220029 1.341712 -1.432119 11 1 0 -0.903802 2.571814 0.339274 12 1 0 -0.421437 1.318242 2.492060 13 6 0 0.599139 0.741378 -0.882533 14 8 0 1.821341 0.985749 -0.260091 15 6 0 2.325867 -0.265236 0.286492 16 6 0 0.342901 -0.750627 -0.857061 17 1 0 3.379271 -0.353421 -0.006303 18 1 0 2.123505 -0.300642 1.366090 19 8 0 1.588501 -1.317904 -0.379818 20 1 0 -3.128484 1.213124 0.081345 21 1 0 -3.012730 -1.060301 0.023201 22 1 0 0.470129 1.381314 -1.741061 23 1 0 0.133256 -1.205324 -1.839707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497752 0.000000 3 C 2.517752 1.553363 0.000000 4 C 2.900754 2.561962 1.548720 0.000000 5 C 2.396875 2.703797 2.549806 1.513388 0.000000 6 C 1.351671 2.437723 2.913061 2.525092 1.462198 7 H 1.082005 2.226252 3.389803 3.935035 3.419122 8 H 2.182962 1.115513 2.237576 3.550084 3.813575 9 H 3.469866 2.199983 1.106108 2.187683 3.336921 10 H 3.863224 3.292630 2.190227 1.106386 2.171529 11 H 3.369904 3.766580 3.532029 2.227187 1.084213 12 H 2.149456 3.456568 3.954587 3.422096 2.205445 13 C 2.962877 2.611700 3.080290 2.826030 2.200000 14 O 3.360719 3.450885 4.276097 4.007542 2.972281 15 C 3.163671 3.288157 4.537537 4.711663 3.796327 16 C 2.531291 1.602995 2.501256 3.055430 2.912631 17 H 4.241405 4.291018 5.536822 5.718283 4.802449 18 H 2.722622 3.313366 4.652991 4.814349 3.765536 19 O 2.960630 2.475529 3.781403 4.380663 3.922502 20 H 3.418419 3.327595 2.177888 1.109545 2.133174 21 H 2.881161 2.193271 1.108301 2.183167 3.251823 22 H 3.924868 3.443214 3.518249 3.003305 2.604843 23 H 3.465715 2.207039 2.693984 3.446085 3.687694 6 7 8 9 10 6 C 0.000000 7 H 2.152676 0.000000 8 H 3.386089 2.441745 0.000000 9 H 3.905951 4.306375 2.601466 0.000000 10 H 3.452436 4.924987 4.230367 2.304774 0.000000 11 H 2.209204 4.325594 4.879709 4.212095 2.526547 12 H 1.081431 2.557911 4.316990 4.970573 4.316789 13 C 2.771617 3.872103 3.512069 3.351980 2.934306 14 O 3.097017 4.023015 4.226049 4.658891 4.222917 15 C 3.411657 3.479499 3.730191 4.942725 5.118698 16 C 3.047435 3.279976 2.184312 2.654074 3.358152 17 H 4.479232 4.463437 4.611794 5.830685 6.021510 18 H 2.983292 2.790574 3.736112 5.264106 5.421585 19 O 3.640828 3.310257 2.638850 3.991114 4.762960 20 H 2.933225 4.337411 4.221221 2.866126 1.769859 21 H 3.371716 3.534495 2.546242 1.765367 2.918218 22 H 3.568390 4.892484 4.341482 3.565289 2.708129 23 H 4.034399 4.182463 2.474381 2.375618 3.491628 11 12 13 14 15 11 H 0.000000 12 H 2.537441 0.000000 13 C 2.664985 3.572426 0.000000 14 O 3.209556 3.565801 1.393172 0.000000 15 C 4.299117 3.862592 2.315487 1.455425 0.000000 16 C 3.744877 4.010118 1.514063 2.357362 2.339972 17 H 5.198186 4.845787 3.113759 2.070007 1.096889 18 H 4.297667 3.219522 2.909605 2.095369 1.098971 19 O 4.675316 4.385978 2.339274 2.318483 1.447684 20 H 2.619500 3.626390 3.879018 4.966794 5.654872 21 H 4.211857 4.297386 4.136665 5.256882 5.403893 22 H 2.762747 4.326451 1.078532 2.043408 3.204037 23 H 4.482212 5.043835 2.218756 3.185218 3.195627 16 17 18 19 20 16 C 0.000000 17 H 3.178223 0.000000 18 H 2.883650 1.860967 0.000000 19 O 1.449511 2.067994 2.090274 0.000000 20 H 4.097248 6.694223 5.614753 5.372962 0.000000 21 H 3.482961 6.431035 5.362960 4.626024 2.277112 22 H 2.311453 3.805495 3.900899 3.223277 4.037261 23 H 1.102857 3.824097 3.880293 2.064385 4.492024 21 22 23 21 H 0.000000 22 H 4.604824 0.000000 23 H 3.659054 2.610347 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 0.512863 0.310081 1.548545 2 6 0 0.594284 1.243939 0.380409 3 6 0 1.927537 1.058896 -0.394918 4 6 0 2.209944 -0.436482 -0.682359 5 6 0 1.204364 -1.358400 -0.027211 6 6 0 0.784097 -0.995152 1.325360 7 1 0 0.211537 0.710284 2.507594 8 1 0 0.402697 2.304560 0.668066 9 1 0 1.905672 1.626400 -1.344094 10 1 0 2.255693 -0.610712 -1.773982 11 1 0 1.228632 -2.402452 -0.318562 12 1 0 0.683629 -1.766476 2.076666 13 6 0 -0.587696 -0.594420 -1.049393 14 8 0 -1.726475 -1.160535 -0.480515 15 6 0 -2.378207 -0.161605 0.353539 16 6 0 -0.550638 0.873030 -0.678446 17 1 0 -3.447250 -0.171945 0.108173 18 1 0 -2.126178 -0.344320 1.407500 19 8 0 -1.838517 1.116646 -0.059495 20 1 0 3.214710 -0.694709 -0.288846 21 1 0 2.765963 1.485564 0.191023 22 1 0 -0.412535 -0.992362 -2.036405 23 1 0 -0.461924 1.567958 -1.530208 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9694455 1.0834071 0.9955513 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.1836212996 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_Minimise_pm6_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999150 0.039006 -0.004064 0.012709 Ang= 4.73 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.407380090297E-01 A.U. after 13 cycles NFock= 12 Conv=0.89D-08 -V/T= 0.9989 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 -0.002574073 0.001170277 0.000550108 2 6 0.009848301 0.007296606 -0.014610285 3 6 0.002035068 -0.000239538 0.004446615 4 6 0.002671337 -0.000746811 0.002955482 5 6 0.047195614 -0.025143470 -0.032335947 6 6 -0.005044201 -0.001881435 -0.006935723 7 1 0.000463378 -0.000087479 -0.001057325 8 1 -0.003928688 0.003687626 0.001413561 9 1 0.000379403 -0.000503211 0.001559537 10 1 0.001028304 0.000234109 0.001124893 11 1 0.001194630 -0.002772653 -0.000520031 12 1 0.000575269 0.000975893 0.000596381 13 6 -0.044054777 0.015550527 0.032168319 14 8 -0.001416398 0.000089071 0.000860957 15 6 -0.003380367 -0.004070134 -0.001966444 16 6 -0.012712125 0.002915880 0.012635526 17 1 -0.000578697 -0.000166279 -0.000861191 18 1 -0.000299691 0.001341364 -0.000666636 19 8 0.003333090 0.004809095 0.000084382 20 1 -0.000994931 0.000520862 -0.000819012 21 1 0.002690904 -0.000166678 0.000289742 22 1 -0.001352970 -0.001457640 0.002503488 23 1 0.004921619 -0.001355983 -0.001416397 ------------------------------------------------------------------- Cartesian Forces: Max 0.047195614 RMS 0.010841669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.055879980 RMS 0.005128966 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 5 DE= -1.04D-02 DEPred=-1.32D-02 R= 7.87D-01 TightC=F SS= 1.41D+00 RLast= 4.78D-01 DXNew= 1.4270D+00 1.4344D+00 Trust test= 7.87D-01 RLast= 4.78D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00355 0.00605 0.01219 0.01590 0.01650 Eigenvalues --- 0.01777 0.01863 0.02766 0.03002 0.03270 Eigenvalues --- 0.03427 0.03681 0.04231 0.04741 0.04835 Eigenvalues --- 0.05043 0.05495 0.06057 0.06510 0.06812 Eigenvalues --- 0.07581 0.07846 0.08021 0.08113 0.08342 Eigenvalues --- 0.08855 0.09452 0.10178 0.10271 0.11452 Eigenvalues --- 0.11688 0.12219 0.12709 0.15887 0.16039 Eigenvalues --- 0.16110 0.19191 0.20056 0.23170 0.24001 Eigenvalues --- 0.25657 0.26814 0.27858 0.28397 0.32943 Eigenvalues --- 0.33680 0.33856 0.33903 0.33967 0.34047 Eigenvalues --- 0.34085 0.34280 0.34328 0.34411 0.35187 Eigenvalues --- 0.35241 0.36284 0.38198 0.39022 0.42442 Eigenvalues --- 0.44291 0.511601000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.02729886D-03 EMin= 3.54931764D-03 Quartic linear search produced a step of -0.02174. Iteration 1 RMS(Cart)= 0.03054285 RMS(Int)= 0.00071705 Iteration 2 RMS(Cart)= 0.00074950 RMS(Int)= 0.00030698 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00030698 Iteration 1 RMS(Cart)= 0.00000808 RMS(Int)= 0.00000209 Iteration 2 RMS(Cart)= 0.00000115 RMS(Int)= 0.00000221 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000225 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83034 -0.00477 -0.00044 -0.00489 -0.00525 2.82509 R2 2.55429 -0.00633 0.00029 -0.00990 -0.00965 2.54464 R3 2.04469 -0.00064 -0.00001 -0.00188 -0.00189 2.04280 R4 2.93543 -0.00978 -0.00033 -0.02153 -0.02178 2.91365 R5 2.10801 -0.00376 -0.00054 -0.00406 -0.00461 2.10341 R6 3.02922 -0.01735 -0.00386 -0.05992 -0.06383 2.96539 R7 2.92666 -0.00435 0.00023 -0.01084 -0.01062 2.91603 R8 2.09024 -0.00137 0.00005 -0.00435 -0.00430 2.08594 R9 2.09439 -0.00195 0.00005 -0.00588 -0.00584 2.08855 R10 2.85989 -0.00467 0.00022 -0.02344 -0.02332 2.83656 R11 2.09077 -0.00098 0.00004 -0.00326 -0.00321 2.08755 R12 2.09674 0.00062 -0.00001 0.00192 0.00190 2.09864 R13 2.76315 -0.00744 -0.00015 -0.02165 -0.02192 2.74123 R14 2.04887 -0.00258 0.00012 -0.00879 -0.00867 2.04020 R15 4.15740 -0.05588 0.00000 0.00000 0.00000 4.15740 R16 2.04361 0.00112 -0.00001 0.00294 0.00293 2.04654 R17 2.63271 -0.00183 0.00001 -0.00588 -0.00587 2.62685 R18 2.86116 -0.00408 -0.00040 -0.01870 -0.01897 2.84220 R19 2.03813 -0.00270 0.00010 -0.00896 -0.00886 2.02927 R20 2.75035 -0.00191 0.00003 -0.00472 -0.00478 2.74558 R21 2.07282 -0.00031 0.00011 -0.00190 -0.00179 2.07103 R22 2.07675 -0.00064 0.00012 -0.00294 -0.00282 2.07393 R23 2.73573 -0.00544 0.00019 -0.01424 -0.01410 2.72163 R24 2.73918 -0.00138 -0.00099 0.01006 0.00911 2.74828 R25 2.08410 0.00089 -0.00063 0.00964 0.00901 2.09311 A1 2.05149 -0.00252 0.00011 -0.00932 -0.00918 2.04231 A2 2.06669 0.00062 -0.00003 -0.00029 -0.00041 2.06628 A3 2.16446 0.00186 -0.00007 0.00897 0.00880 2.17326 A4 1.94085 0.00240 0.00023 -0.02239 -0.02267 1.91818 A5 1.96315 -0.00135 0.00051 -0.02604 -0.02714 1.93601 A6 1.90931 -0.00261 0.00094 0.00718 0.00826 1.91757 A7 1.97076 -0.00199 0.00049 -0.03383 -0.03527 1.93549 A8 1.82944 -0.00104 -0.00011 0.03731 0.03712 1.86656 A9 1.84177 0.00464 -0.00227 0.04811 0.04673 1.88849 A10 1.94354 -0.00214 0.00000 0.00139 0.00133 1.94486 A11 1.92861 0.00055 -0.00026 -0.00321 -0.00345 1.92517 A12 1.91725 -0.00087 0.00002 -0.01424 -0.01422 1.90302 A13 1.91743 -0.00014 0.00028 0.00710 0.00722 1.92464 A14 1.90911 0.00288 -0.00022 0.00742 0.00739 1.91650 A15 1.84535 -0.00013 0.00018 0.00160 0.00168 1.84702 A16 1.96783 -0.00067 -0.00047 -0.00627 -0.00695 1.96088 A17 1.92060 0.00056 -0.00029 0.00462 0.00418 1.92479 A18 1.90077 0.00042 0.00057 0.00425 0.00500 1.90577 A19 1.93764 -0.00103 0.00008 -0.01047 -0.01033 1.92731 A20 1.88221 0.00108 -0.00001 0.01082 0.01090 1.89311 A21 1.85025 -0.00029 0.00018 -0.00227 -0.00210 1.84815 A22 2.02649 -0.00025 -0.00007 -0.00651 -0.00658 2.01991 A23 2.04363 -0.00028 -0.00038 0.00615 0.00568 2.04931 A24 1.69972 0.00179 0.00031 -0.00847 -0.00835 1.69137 A25 2.08775 -0.00027 -0.00071 0.00863 0.00803 2.09578 A26 1.68041 0.00252 -0.00013 0.01728 0.01713 1.69754 A27 1.80059 -0.00265 0.00184 -0.02482 -0.02278 1.77781 A28 2.03790 0.00029 -0.00057 0.00306 0.00235 2.04025 A29 2.15962 0.00032 0.00035 0.00045 0.00078 2.16040 A30 2.08537 -0.00064 0.00022 -0.00393 -0.00371 2.08165 A31 1.91240 -0.00237 0.00104 -0.02211 -0.02081 1.89159 A32 1.77501 0.00657 -0.00007 -0.00486 -0.00540 1.76961 A33 1.73633 -0.00311 0.00080 -0.01049 -0.00941 1.72693 A34 1.88999 -0.00120 0.00002 0.00986 0.00992 1.89991 A35 1.93532 0.00089 -0.00024 0.00650 0.00583 1.94115 A36 2.18688 -0.00076 -0.00116 0.01068 0.00940 2.19628 A37 1.89772 0.00005 -0.00030 -0.00317 -0.00344 1.89428 A38 1.87734 -0.00031 0.00015 -0.00277 -0.00252 1.87483 A39 1.91006 -0.00121 0.00021 -0.01110 -0.01103 1.89902 A40 1.85000 0.00055 0.00002 -0.00110 -0.00101 1.84899 A41 2.02247 0.00077 -0.00051 0.01180 0.01128 2.03375 A42 1.88371 -0.00112 0.00023 -0.00733 -0.00703 1.87668 A43 1.91233 0.00130 -0.00005 0.00932 0.00914 1.92147 A44 1.98622 -0.00334 -0.00012 0.00746 0.00668 1.99290 A45 1.88983 0.00088 -0.00106 0.02481 0.02395 1.91378 A46 1.88273 0.00301 -0.00017 0.02732 0.02758 1.91032 A47 1.81910 0.00122 0.00039 -0.00903 -0.00867 1.81043 A48 2.00806 -0.00009 0.00004 -0.00787 -0.00836 1.99970 A49 1.87062 -0.00168 0.00090 -0.04607 -0.04565 1.82497 A50 1.88037 -0.00077 -0.00003 0.00486 0.00486 1.88524 D1 -0.86387 -0.00226 0.00018 -0.02863 -0.02814 -0.89200 D2 -3.09393 -0.00045 -0.00114 0.05671 0.05527 -3.03866 D3 1.14857 -0.00371 0.00078 0.00820 0.00873 1.15730 D4 2.31160 -0.00103 -0.00062 -0.00874 -0.00900 2.30261 D5 0.08155 0.00077 -0.00195 0.07659 0.07441 0.15596 D6 -1.95915 -0.00248 -0.00003 0.02808 0.02787 -1.93128 D7 0.05701 -0.00120 -0.00070 0.00638 0.00582 0.06283 D8 -3.05827 0.00009 -0.00062 0.02550 0.02507 -3.03320 D9 -3.12053 -0.00254 0.00015 -0.01494 -0.01484 -3.13537 D10 0.04737 -0.00124 0.00023 0.00417 0.00440 0.05177 D11 0.84074 0.00182 -0.00031 0.03938 0.03879 0.87953 D12 2.97681 0.00054 -0.00013 0.04716 0.04651 3.02332 D13 -1.27695 0.00019 -0.00005 0.03875 0.03823 -1.23873 D14 3.06667 0.00036 0.00103 -0.04210 -0.04019 3.02649 D15 -1.08044 -0.00091 0.00121 -0.03432 -0.03247 -1.11290 D16 0.94899 -0.00127 0.00129 -0.04273 -0.04075 0.90823 D17 -1.22058 0.00431 -0.00149 0.02053 0.01930 -1.20127 D18 0.91550 0.00303 -0.00131 0.02831 0.02702 0.94252 D19 2.94492 0.00268 -0.00123 0.01990 0.01873 2.96365 D20 -0.88195 -0.00132 0.00091 -0.04982 -0.04910 -0.93105 D21 1.13178 -0.00117 0.00066 -0.04069 -0.04016 1.09162 D22 -3.13242 -0.00112 0.00108 -0.06766 -0.06668 3.08409 D23 1.20067 -0.00039 0.00162 -0.05187 -0.05052 1.15015 D24 -3.06879 -0.00024 0.00137 -0.04273 -0.04157 -3.11037 D25 -1.04980 -0.00019 0.00179 -0.06971 -0.06809 -1.11789 D26 -2.99787 -0.00100 0.00116 -0.05064 -0.04918 -3.04705 D27 -0.98415 -0.00086 0.00091 -0.04151 -0.04024 -1.02439 D28 1.03484 -0.00080 0.00133 -0.06848 -0.06676 0.96809 D29 -0.09962 0.00083 0.00084 -0.02541 -0.02455 -0.12417 D30 2.07399 -0.00059 0.00039 -0.04018 -0.03990 2.03408 D31 -2.18802 -0.00039 0.00077 -0.03791 -0.03721 -2.22523 D32 -2.24213 0.00169 0.00097 -0.02723 -0.02613 -2.26826 D33 -0.06852 0.00027 0.00052 -0.04200 -0.04149 -0.11001 D34 1.95265 0.00048 0.00089 -0.03973 -0.03879 1.91386 D35 2.02281 0.00028 0.00072 -0.03739 -0.03658 1.98623 D36 -2.08677 -0.00113 0.00027 -0.05216 -0.05194 -2.13871 D37 -0.06559 -0.00093 0.00064 -0.04989 -0.04924 -0.11483 D38 -0.69855 -0.00235 -0.00144 -0.00187 -0.00343 -0.70199 D39 2.96080 -0.00073 0.00077 -0.02010 -0.01951 2.94129 D40 1.05973 0.00140 -0.00144 0.01187 0.01017 1.06990 D41 -2.86280 -0.00180 -0.00077 0.00474 0.00396 -2.85883 D42 0.79656 -0.00018 0.00143 -0.01349 -0.01212 0.78444 D43 -1.10452 0.00195 -0.00077 0.01848 0.01757 -1.08694 D44 1.40055 -0.00152 -0.00102 0.00685 0.00583 1.40638 D45 -1.22328 0.00010 0.00118 -0.01139 -0.01025 -1.23353 D46 -3.12436 0.00223 -0.00102 0.02058 0.01944 -3.10492 D47 0.75916 0.00222 0.00135 0.01388 0.01520 0.77436 D48 -2.40756 0.00099 0.00128 -0.00432 -0.00307 -2.41063 D49 -2.91398 0.00056 -0.00079 0.03167 0.03084 -2.88313 D50 0.20249 -0.00067 -0.00086 0.01348 0.01257 0.21505 D51 -1.01093 -0.00108 0.00108 0.01583 0.01721 -0.99372 D52 2.10553 -0.00231 0.00100 -0.00237 -0.00107 2.10446 D53 -2.99490 -0.00156 0.00052 -0.04080 -0.04019 -3.03510 D54 -0.99754 -0.00065 0.00092 -0.04061 -0.03951 -1.03705 D55 1.25853 -0.00021 -0.00004 -0.03506 -0.03506 1.22347 D56 -0.94530 -0.00097 0.00048 -0.04559 -0.04515 -0.99045 D57 1.05207 -0.00006 0.00089 -0.04540 -0.04446 1.00760 D58 -2.97505 0.00039 -0.00008 -0.03985 -0.04001 -3.01506 D59 1.19164 -0.00112 0.00021 -0.03734 -0.03724 1.15440 D60 -3.09418 -0.00021 0.00062 -0.03715 -0.03656 -3.13074 D61 -0.83811 0.00023 -0.00035 -0.03160 -0.03211 -0.87021 D62 1.83064 0.00516 -0.00042 -0.01090 -0.01176 1.81889 D63 -0.09153 -0.00076 -0.00086 0.00050 -0.00030 -0.09183 D64 -2.55300 0.00069 0.00097 -0.03163 -0.03079 -2.58379 D65 -0.11315 0.00081 -0.00130 0.05436 0.05304 -0.06011 D66 -2.16814 0.00071 -0.00021 0.02619 0.02603 -2.14211 D67 2.07203 0.00202 -0.00161 0.09250 0.09070 2.16273 D68 1.90076 0.00074 -0.00016 0.03112 0.03097 1.93173 D69 -0.15423 0.00064 0.00093 0.00294 0.00396 -0.15027 D70 -2.19724 0.00195 -0.00047 0.06925 0.06863 -2.12861 D71 -2.04453 -0.00021 -0.00173 0.06705 0.06546 -1.97907 D72 2.18367 -0.00030 -0.00064 0.03887 0.03845 2.22212 D73 0.14066 0.00100 -0.00204 0.10518 0.10312 0.24377 D74 2.31595 -0.00016 0.00072 -0.01232 -0.01164 2.30431 D75 -1.75645 -0.00021 0.00032 -0.00676 -0.00650 -1.76295 D76 0.30438 0.00100 0.00038 -0.00209 -0.00194 0.30244 D77 -0.40399 -0.00024 0.00020 0.00281 0.00331 -0.40067 D78 -2.41121 0.00037 -0.00009 0.00995 0.00994 -2.40126 D79 1.65533 -0.00070 0.00043 -0.00610 -0.00558 1.64975 D80 -1.77856 0.00280 -0.00022 -0.01936 -0.01923 -1.79780 D81 0.34169 0.00000 -0.00068 -0.00318 -0.00411 0.33758 D82 2.47776 -0.00029 0.00008 -0.03991 -0.03907 2.43868 Item Value Threshold Converged? Maximum Force 0.009989 0.000450 NO RMS Force 0.001779 0.000300 NO Maximum Displacement 0.138168 0.001800 NO RMS Displacement 0.030538 0.001200 NO Predicted change in Energy=-2.301161D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.602874 -0.599738 1.477557 2 6 0 -0.826428 -1.182618 0.119171 3 6 0 -2.128068 -0.619653 -0.485862 4 6 0 -2.167799 0.920759 -0.403978 5 6 0 -1.022976 1.479892 0.389676 6 6 0 -0.665492 0.741014 1.585710 7 1 0 -0.354628 -1.268866 2.289474 8 1 0 -0.857777 -2.294354 0.163865 9 1 0 -2.237716 -0.949954 -1.533394 10 1 0 -2.183557 1.357876 -1.418379 11 1 0 -0.859748 2.546098 0.343286 12 1 0 -0.426612 1.283860 2.491859 13 6 0 0.589255 0.719106 -0.899477 14 8 0 1.806724 0.996801 -0.288786 15 6 0 2.324933 -0.231865 0.288058 16 6 0 0.342561 -0.763361 -0.840065 17 1 0 3.374272 -0.319842 -0.015653 18 1 0 2.125767 -0.227526 1.367305 19 8 0 1.599030 -1.302800 -0.344719 20 1 0 -3.117263 1.236379 0.077923 21 1 0 -2.991539 -1.045918 0.056550 22 1 0 0.430686 1.349094 -1.754525 23 1 0 0.201582 -1.246769 -1.826610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494971 0.000000 3 C 2.486289 1.541837 0.000000 4 C 2.881159 2.548952 1.543099 0.000000 5 C 2.384288 2.683424 2.529009 1.501045 0.000000 6 C 1.346564 2.424252 2.877839 2.499619 1.450597 7 H 1.081003 2.222667 3.356942 3.916214 3.407578 8 H 2.159279 1.113075 2.200092 3.517891 3.784602 9 H 3.444008 2.185598 1.103832 2.186329 3.328354 10 H 3.836308 3.264961 2.187073 1.104685 2.151953 11 H 3.353928 3.735593 3.509716 2.216106 1.079625 12 H 2.146582 3.445724 3.922389 3.398447 2.193912 13 C 2.968301 2.580379 3.057319 2.808475 2.200000 14 O 3.387486 3.442351 4.258444 3.976919 2.949727 15 C 3.181555 3.295988 4.536359 4.689574 3.761507 16 C 2.508384 1.569219 2.500024 3.054233 2.899851 17 H 4.257429 4.290506 5.530527 5.692489 4.768555 18 H 2.756116 3.344472 4.656512 4.784424 3.712899 19 O 2.943359 2.472344 3.791816 4.374554 3.893279 20 H 3.413569 3.331842 2.177434 1.110552 2.131320 21 H 2.814971 2.170325 1.105212 2.181388 3.219616 22 H 3.913125 3.391259 3.468817 2.959657 2.593808 23 H 3.461693 2.201586 2.760099 3.512268 3.721041 6 7 8 9 10 6 C 0.000000 7 H 2.152101 0.000000 8 H 3.357391 2.413089 0.000000 9 H 3.880731 4.273412 2.567554 0.000000 10 H 3.421928 4.898258 4.195232 2.311328 0.000000 11 H 2.199927 4.312394 4.843776 4.200369 2.503559 12 H 1.082982 2.561748 4.290580 4.946987 4.287458 13 C 2.784067 3.874579 3.507925 3.343558 2.892365 14 O 3.113039 4.056121 4.258657 4.657939 4.162775 15 C 3.401917 3.501584 3.794593 4.964989 5.075991 16 C 3.027160 3.245863 2.189208 2.678312 3.348935 17 H 4.473195 4.485415 4.673453 5.847648 5.972591 18 H 2.962583 2.843791 3.823818 5.289229 5.370644 19 O 3.609957 3.279772 2.697728 4.032130 4.747621 20 H 2.920614 4.335823 4.192700 2.854820 1.767905 21 H 3.307862 3.462507 2.474479 1.762209 2.933679 22 H 3.567708 4.881021 4.314519 3.529149 2.635780 23 H 4.043146 4.153554 2.486295 2.474722 3.555238 11 12 13 14 15 11 H 0.000000 12 H 2.529272 0.000000 13 C 2.642341 3.584981 0.000000 14 O 3.148000 3.578013 1.390067 0.000000 15 C 4.226384 3.837338 2.308065 1.452897 0.000000 16 C 3.714617 3.985531 1.504026 2.354962 2.341996 17 H 5.125365 4.827648 3.101109 2.065274 1.095943 18 H 4.201774 3.172310 2.897462 2.084083 1.097479 19 O 4.618761 4.340530 2.327124 2.309638 1.440224 20 H 2.623386 3.615099 3.867965 4.943431 5.640691 21 H 4.186804 4.235262 4.105043 5.226402 5.383415 22 H 2.738402 4.332550 1.073842 2.041074 3.203084 23 H 4.496744 5.044589 2.207834 3.158321 3.163933 16 17 18 19 20 16 C 0.000000 17 H 3.172953 0.000000 18 H 2.887806 1.865438 0.000000 19 O 1.454330 2.055717 2.089184 0.000000 20 H 4.100249 6.676122 5.594183 5.373032 0.000000 21 H 3.464099 6.407491 5.345527 4.615227 2.285857 22 H 2.303577 3.804435 3.886497 3.222596 3.994810 23 H 1.107624 3.768915 3.865545 2.037646 4.561579 21 22 23 21 H 0.000000 22 H 4.552768 0.000000 23 H 3.712499 2.606951 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 0.538466 0.390421 1.522969 2 6 0 0.602543 1.251787 0.302772 3 6 0 1.933117 1.013294 -0.438818 4 6 0 2.189331 -0.491086 -0.667617 5 6 0 1.179120 -1.354732 0.030042 6 6 0 0.791277 -0.922015 1.359164 7 1 0 0.246582 0.845888 2.458876 8 1 0 0.482841 2.326185 0.567871 9 1 0 1.936910 1.552739 -1.401849 10 1 0 2.207919 -0.716250 -1.748951 11 1 0 1.162043 -2.403923 -0.223922 12 1 0 0.681009 -1.659151 2.144862 13 6 0 -0.592729 -0.602712 -1.035330 14 8 0 -1.723888 -1.168511 -0.458582 15 6 0 -2.373108 -0.164183 0.366492 16 6 0 -0.549753 0.859970 -0.687753 17 1 0 -3.440007 -0.173467 0.116031 18 1 0 -2.114666 -0.348396 1.417080 19 8 0 -1.838606 1.103504 -0.059561 20 1 0 3.198899 -0.751771 -0.285331 21 1 0 2.758816 1.447993 0.153426 22 1 0 -0.397348 -1.024968 -2.003143 23 1 0 -0.532639 1.540708 -1.561329 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9903359 1.0891967 1.0027145 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.1966803600 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_Minimise_pm6_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999824 0.018401 -0.002611 0.002415 Ang= 2.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.429629112733E-01 A.U. after 13 cycles NFock= 12 Conv=0.60D-08 -V/T= 0.9989 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 0.001759021 -0.002331532 0.004844796 2 6 0.003654949 -0.001930645 -0.003928758 3 6 -0.002315071 -0.000149782 -0.001288699 4 6 -0.003814414 0.000233671 -0.001839672 5 6 0.048001637 -0.018724169 -0.035650741 6 6 0.000073913 0.001903473 0.002805997 7 1 0.000067745 -0.000163947 -0.000141229 8 1 -0.000042679 0.000135138 -0.000811895 9 1 -0.000377580 -0.000217482 -0.000313196 10 1 -0.000245706 0.000338280 -0.000862707 11 1 0.001057677 0.000346917 0.000097186 12 1 -0.000111711 0.000583898 0.001214309 13 6 -0.044217808 0.022786823 0.034734392 14 8 -0.000454787 0.002618014 -0.000426658 15 6 -0.001226075 -0.003194729 -0.000383587 16 6 -0.003728913 -0.002482695 0.001231373 17 1 0.000720852 -0.000148806 -0.000031330 18 1 0.000164443 0.000485886 0.000420920 19 8 0.001513902 0.000725667 0.001194631 20 1 -0.000841331 0.000341168 -0.000773580 21 1 -0.000211902 -0.000179371 0.000599549 22 1 -0.001040112 -0.000267163 0.000281923 23 1 0.001613948 -0.000708613 -0.000973023 ------------------------------------------------------------------- Cartesian Forces: Max 0.048001637 RMS 0.010608848 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.052443214 RMS 0.004614855 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 DE= -2.22D-03 DEPred=-2.30D-03 R= 9.67D-01 TightC=F SS= 1.41D+00 RLast= 3.68D-01 DXNew= 2.4000D+00 1.1048D+00 Trust test= 9.67D-01 RLast= 3.68D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00358 0.00566 0.01237 0.01586 0.01613 Eigenvalues --- 0.01790 0.01873 0.02718 0.02906 0.03239 Eigenvalues --- 0.03412 0.03624 0.04481 0.04654 0.04809 Eigenvalues --- 0.05022 0.05380 0.06050 0.06370 0.06840 Eigenvalues --- 0.07554 0.07855 0.08014 0.08121 0.08281 Eigenvalues --- 0.08757 0.09474 0.10229 0.10255 0.11420 Eigenvalues --- 0.11650 0.12217 0.12584 0.15859 0.16030 Eigenvalues --- 0.16172 0.19091 0.20094 0.22986 0.24003 Eigenvalues --- 0.25777 0.26399 0.27819 0.28315 0.33610 Eigenvalues --- 0.33719 0.33803 0.33961 0.34011 0.34051 Eigenvalues --- 0.34176 0.34283 0.34342 0.34895 0.35188 Eigenvalues --- 0.35265 0.37731 0.38660 0.40033 0.42364 Eigenvalues --- 0.47132 0.538061000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.62918473D-04 EMin= 3.57964159D-03 Quartic linear search produced a step of 0.07520. Iteration 1 RMS(Cart)= 0.02419897 RMS(Int)= 0.00031951 Iteration 2 RMS(Cart)= 0.00039212 RMS(Int)= 0.00010045 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00010045 Iteration 1 RMS(Cart)= 0.00000115 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82509 0.00301 -0.00040 0.01440 0.01401 2.83910 R2 2.54464 0.00148 -0.00073 0.00612 0.00538 2.55001 R3 2.04280 0.00001 -0.00014 -0.00036 -0.00051 2.04229 R4 2.91365 0.00190 -0.00164 0.01321 0.01159 2.92524 R5 2.10341 -0.00017 -0.00035 -0.00041 -0.00076 2.10265 R6 2.96539 -0.00851 -0.00480 -0.01614 -0.02095 2.94444 R7 2.91603 0.00051 -0.00080 0.00619 0.00540 2.92143 R8 2.08594 0.00040 -0.00032 0.00068 0.00036 2.08630 R9 2.08855 0.00053 -0.00044 0.00093 0.00049 2.08904 R10 2.83656 0.00595 -0.00175 0.01520 0.01343 2.85000 R11 2.08755 0.00093 -0.00024 0.00243 0.00219 2.08974 R12 2.09864 0.00048 0.00014 0.00156 0.00171 2.10034 R13 2.74123 0.00376 -0.00165 0.01070 0.00903 2.75026 R14 2.04020 0.00050 -0.00065 0.00029 -0.00036 2.03984 R15 4.15740 -0.05244 0.00000 0.00000 0.00000 4.15740 R16 2.04654 0.00128 0.00022 0.00393 0.00415 2.05069 R17 2.62685 0.00044 -0.00044 -0.00100 -0.00147 2.62538 R18 2.84220 0.00407 -0.00143 0.00560 0.00412 2.84632 R19 2.02927 -0.00023 -0.00067 -0.00188 -0.00255 2.02672 R20 2.74558 0.00241 -0.00036 0.00435 0.00403 2.74961 R21 2.07103 0.00071 -0.00013 0.00205 0.00192 2.07295 R22 2.07393 0.00039 -0.00021 0.00096 0.00075 2.07468 R23 2.72163 -0.00086 -0.00106 -0.00441 -0.00541 2.71622 R24 2.74828 0.00022 0.00068 0.00445 0.00512 2.75340 R25 2.09311 0.00097 0.00068 0.00437 0.00505 2.09815 A1 2.04231 -0.00265 -0.00069 -0.00477 -0.00552 2.03679 A2 2.06628 0.00124 -0.00003 0.00009 0.00008 2.06636 A3 2.17326 0.00137 0.00066 0.00503 0.00571 2.17896 A4 1.91818 0.00427 -0.00170 -0.00246 -0.00414 1.91404 A5 1.93601 -0.00091 -0.00204 0.00062 -0.00161 1.93440 A6 1.91757 -0.00355 0.00062 -0.00292 -0.00237 1.91520 A7 1.93549 -0.00073 -0.00265 -0.00652 -0.00937 1.92613 A8 1.86656 -0.00333 0.00279 0.01251 0.01518 1.88174 A9 1.88849 0.00408 0.00351 -0.00081 0.00294 1.89143 A10 1.94486 -0.00207 0.00010 0.00324 0.00322 1.94808 A11 1.92517 0.00177 -0.00026 0.00125 0.00103 1.92620 A12 1.90302 -0.00055 -0.00107 -0.00580 -0.00685 1.89617 A13 1.92464 -0.00115 0.00054 0.00193 0.00239 1.92704 A14 1.91650 0.00244 0.00056 -0.00109 -0.00039 1.91610 A15 1.84702 -0.00032 0.00013 0.00018 0.00028 1.84730 A16 1.96088 -0.00037 -0.00052 -0.00817 -0.00878 1.95210 A17 1.92479 0.00039 0.00031 -0.00090 -0.00067 1.92412 A18 1.90577 -0.00029 0.00038 0.00475 0.00525 1.91102 A19 1.92731 -0.00076 -0.00078 -0.00009 -0.00089 1.92642 A20 1.89311 0.00146 0.00082 0.00971 0.01058 1.90369 A21 1.84815 -0.00040 -0.00016 -0.00479 -0.00496 1.84319 A22 2.01991 0.00059 -0.00050 0.00367 0.00324 2.02315 A23 2.04931 -0.00030 0.00043 0.00452 0.00479 2.05410 A24 1.69137 0.00126 -0.00063 -0.01221 -0.01300 1.67837 A25 2.09578 -0.00092 0.00060 -0.00226 -0.00165 2.09413 A26 1.69754 0.00264 0.00129 0.01167 0.01291 1.71045 A27 1.77781 -0.00251 -0.00171 -0.01103 -0.01256 1.76525 A28 2.04025 -0.00047 0.00018 0.00073 0.00084 2.04109 A29 2.16040 0.00024 0.00006 0.00007 0.00016 2.16056 A30 2.08165 0.00020 -0.00028 -0.00078 -0.00103 2.08062 A31 1.89159 -0.00226 -0.00156 -0.01123 -0.01260 1.87899 A32 1.76961 0.00809 -0.00041 0.00260 0.00187 1.77148 A33 1.72693 -0.00378 -0.00071 -0.00569 -0.00623 1.72069 A34 1.89991 -0.00214 0.00075 0.00466 0.00537 1.90528 A35 1.94115 0.00148 0.00044 0.00578 0.00609 1.94723 A36 2.19628 -0.00108 0.00071 -0.00094 -0.00021 2.19607 A37 1.89428 0.00044 -0.00026 -0.00410 -0.00451 1.88977 A38 1.87483 0.00002 -0.00019 0.00040 0.00028 1.87510 A39 1.89902 -0.00071 -0.00083 -0.00511 -0.00604 1.89298 A40 1.84899 0.00094 -0.00008 0.00215 0.00213 1.85112 A41 2.03375 -0.00017 0.00085 -0.00065 0.00019 2.03395 A42 1.87668 -0.00081 -0.00053 -0.00224 -0.00271 1.87397 A43 1.92147 0.00084 0.00069 0.00567 0.00628 1.92775 A44 1.99290 -0.00409 0.00050 -0.00042 -0.00029 1.99261 A45 1.91378 0.00008 0.00180 0.00144 0.00347 1.91725 A46 1.91032 0.00238 0.00207 0.01357 0.01577 1.92609 A47 1.81043 0.00164 -0.00065 -0.00330 -0.00401 1.80642 A48 1.99970 0.00067 -0.00063 0.00066 -0.00001 1.99969 A49 1.82497 -0.00046 -0.00343 -0.01450 -0.01803 1.80695 A50 1.88524 -0.00076 0.00037 0.00441 0.00464 1.88987 D1 -0.89200 -0.00047 -0.00212 0.00172 -0.00036 -0.89236 D2 -3.03866 -0.00188 0.00416 0.01126 0.01537 -3.02328 D3 1.15730 -0.00410 0.00066 0.01376 0.01426 1.17156 D4 2.30261 0.00019 -0.00068 -0.00541 -0.00599 2.29662 D5 0.15596 -0.00122 0.00560 0.00413 0.00974 0.16570 D6 -1.93128 -0.00344 0.00210 0.00663 0.00863 -1.92265 D7 0.06283 -0.00191 0.00044 -0.00948 -0.00900 0.05383 D8 -3.03320 -0.00105 0.00189 -0.01003 -0.00807 -3.04127 D9 -3.13537 -0.00263 -0.00112 -0.00206 -0.00319 -3.13856 D10 0.05177 -0.00177 0.00033 -0.00261 -0.00225 0.04953 D11 0.87953 0.00075 0.00292 0.01454 0.01750 0.89703 D12 3.02332 -0.00090 0.00350 0.02014 0.02355 3.04688 D13 -1.23873 -0.00061 0.00287 0.01770 0.02052 -1.21821 D14 3.02649 0.00205 -0.00302 0.00920 0.00640 3.03289 D15 -1.11290 0.00040 -0.00244 0.01480 0.01245 -1.10045 D16 0.90823 0.00070 -0.00306 0.01237 0.00942 0.91765 D17 -1.20127 0.00459 0.00145 0.01207 0.01374 -1.18754 D18 0.94252 0.00294 0.00203 0.01767 0.01979 0.96231 D19 2.96365 0.00323 0.00141 0.01524 0.01676 2.98041 D20 -0.93105 -0.00124 -0.00369 -0.03565 -0.03929 -0.97034 D21 1.09162 -0.00164 -0.00302 -0.03909 -0.04219 1.04943 D22 3.08409 -0.00083 -0.00501 -0.04817 -0.05316 3.03093 D23 1.15015 -0.00003 -0.00380 -0.03289 -0.03666 1.11349 D24 -3.11037 -0.00043 -0.00313 -0.03633 -0.03956 3.13326 D25 -1.11789 0.00037 -0.00512 -0.04541 -0.05053 -1.16842 D26 -3.04705 -0.00053 -0.00370 -0.03414 -0.03772 -3.08477 D27 -1.02439 -0.00093 -0.00303 -0.03758 -0.04062 -1.06501 D28 0.96809 -0.00013 -0.00502 -0.04666 -0.05159 0.91650 D29 -0.12417 0.00158 -0.00185 -0.01557 -0.01739 -0.14156 D30 2.03408 0.00061 -0.00300 -0.02222 -0.02526 2.00882 D31 -2.22523 0.00018 -0.00280 -0.02576 -0.02859 -2.25382 D32 -2.26826 0.00156 -0.00196 -0.02078 -0.02266 -2.29092 D33 -0.11001 0.00059 -0.00312 -0.02743 -0.03054 -0.14055 D34 1.91386 0.00016 -0.00292 -0.03096 -0.03386 1.88000 D35 1.98623 0.00118 -0.00275 -0.02148 -0.02417 1.96206 D36 -2.13871 0.00021 -0.00391 -0.02813 -0.03204 -2.17075 D37 -0.11483 -0.00022 -0.00370 -0.03167 -0.03537 -0.15020 D38 -0.70199 -0.00167 -0.00026 0.00551 0.00522 -0.69677 D39 2.94129 -0.00018 -0.00147 -0.00538 -0.00698 2.93431 D40 1.06990 0.00210 0.00077 0.01323 0.01381 1.08371 D41 -2.85883 -0.00134 0.00030 0.01263 0.01299 -2.84585 D42 0.78444 0.00015 -0.00091 0.00174 0.00079 0.78523 D43 -1.08694 0.00242 0.00132 0.02035 0.02158 -1.06537 D44 1.40638 -0.00128 0.00044 0.01287 0.01335 1.41973 D45 -1.23353 0.00021 -0.00077 0.00197 0.00116 -1.23237 D46 -3.10492 0.00248 0.00146 0.02058 0.02194 -3.08297 D47 0.77436 0.00149 0.00114 0.00981 0.01097 0.78533 D48 -2.41063 0.00068 -0.00023 0.01035 0.01010 -2.40053 D49 -2.88313 0.00016 0.00232 0.02315 0.02547 -2.85766 D50 0.21505 -0.00065 0.00094 0.02369 0.02461 0.23966 D51 -0.99372 -0.00143 0.00129 0.01678 0.01826 -0.97546 D52 2.10446 -0.00225 -0.00008 0.01733 0.01740 2.12186 D53 -3.03510 -0.00130 -0.00302 -0.03554 -0.03840 -3.07350 D54 -1.03705 -0.00084 -0.00297 -0.03333 -0.03625 -1.07330 D55 1.22347 -0.00049 -0.00264 -0.03561 -0.03822 1.18525 D56 -0.99045 0.00009 -0.00339 -0.03193 -0.03524 -1.02569 D57 1.00760 0.00055 -0.00334 -0.02971 -0.03309 0.97451 D58 -3.01506 0.00090 -0.00301 -0.03200 -0.03506 -3.05012 D59 1.15440 -0.00073 -0.00280 -0.03361 -0.03640 1.11800 D60 -3.13074 -0.00027 -0.00275 -0.03140 -0.03425 3.11820 D61 -0.87021 0.00008 -0.00241 -0.03369 -0.03622 -0.90644 D62 1.81889 0.00553 -0.00088 -0.02222 -0.02341 1.79547 D63 -0.09183 -0.00174 -0.00002 -0.02205 -0.02203 -0.11386 D64 -2.58379 0.00063 -0.00232 -0.03193 -0.03434 -2.61814 D65 -0.06011 0.00037 0.00399 0.03558 0.03959 -0.02052 D66 -2.14211 0.00138 0.00196 0.03621 0.03814 -2.10397 D67 2.16273 0.00063 0.00682 0.05520 0.06199 2.22472 D68 1.93173 0.00080 0.00233 0.02595 0.02833 1.96006 D69 -0.15027 0.00181 0.00030 0.02657 0.02688 -0.12339 D70 -2.12861 0.00105 0.00516 0.04556 0.05072 -2.07789 D71 -1.97907 -0.00092 0.00492 0.04137 0.04636 -1.93271 D72 2.22212 0.00009 0.00289 0.04199 0.04491 2.26702 D73 0.24377 -0.00067 0.00775 0.06099 0.06875 0.31252 D74 2.30431 0.00081 -0.00088 0.00838 0.00747 2.31178 D75 -1.76295 0.00015 -0.00049 0.00452 0.00400 -1.75895 D76 0.30244 0.00128 -0.00015 0.00973 0.00943 0.31187 D77 -0.40067 0.00020 0.00025 0.00631 0.00673 -0.39394 D78 -2.40126 0.00010 0.00075 0.00585 0.00665 -2.39462 D79 1.64975 0.00032 -0.00042 0.00438 0.00402 1.65377 D80 -1.79780 0.00275 -0.00145 -0.01826 -0.01942 -1.81721 D81 0.33758 -0.00109 -0.00031 -0.01992 -0.02030 0.31728 D82 2.43868 0.00019 -0.00294 -0.02696 -0.02971 2.40898 Item Value Threshold Converged? Maximum Force 0.005645 0.000450 NO RMS Force 0.000941 0.000300 NO Maximum Displacement 0.127395 0.001800 NO RMS Displacement 0.024194 0.001200 NO Predicted change in Energy=-4.816098D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.601072 -0.621857 1.478679 2 6 0 -0.829091 -1.189395 0.106429 3 6 0 -2.136312 -0.609820 -0.486426 4 6 0 -2.162928 0.933799 -0.405766 5 6 0 -1.008592 1.473635 0.400841 6 6 0 -0.661435 0.720987 1.597135 7 1 0 -0.358888 -1.302393 2.282549 8 1 0 -0.878949 -2.300414 0.140963 9 1 0 -2.265230 -0.943074 -1.531026 10 1 0 -2.160026 1.370164 -1.421872 11 1 0 -0.819812 2.535566 0.357867 12 1 0 -0.427257 1.257393 2.510942 13 6 0 0.578540 0.706121 -0.915189 14 8 0 1.798947 1.007925 -0.323883 15 6 0 2.320532 -0.203728 0.290087 16 6 0 0.343675 -0.779443 -0.833962 17 1 0 3.371005 -0.298893 -0.011187 18 1 0 2.121693 -0.160112 1.368924 19 8 0 1.601657 -1.294516 -0.309421 20 1 0 -3.116854 1.264516 0.058973 21 1 0 -2.993635 -1.028529 0.071916 22 1 0 0.390924 1.325496 -1.770419 23 1 0 0.245440 -1.285818 -1.817167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502386 0.000000 3 C 2.493741 1.547971 0.000000 4 C 2.900103 2.559184 1.545954 0.000000 5 C 2.391421 2.685262 2.529779 1.508154 0.000000 6 C 1.349409 2.428965 2.878808 2.512246 1.455375 7 H 1.080735 2.229205 3.362457 3.934737 3.416032 8 H 2.164314 1.112673 2.198337 3.522449 3.785207 9 H 3.454117 2.191901 1.104023 2.190737 3.339421 10 H 3.848595 3.264726 2.189967 1.105845 2.158422 11 H 3.357586 3.733449 3.512756 2.225478 1.079435 12 H 2.151130 3.453973 3.923209 3.409466 2.199373 13 C 2.980875 2.572569 3.047287 2.797677 2.200000 14 O 3.415481 3.452531 4.257908 3.963415 2.936731 15 C 3.181721 3.305358 4.542173 4.677562 3.729461 16 C 2.503136 1.558132 2.509958 3.066204 2.903399 17 H 4.254575 4.295071 5.536521 5.683277 4.742625 18 H 2.763821 3.370525 4.666387 4.764886 3.661284 19 O 2.915783 2.468302 3.804281 4.375702 3.870470 20 H 3.450091 3.355264 2.184504 1.111454 2.146013 21 H 2.805124 2.170788 1.105471 2.183800 3.210827 22 H 3.915723 3.366849 3.432347 2.921962 2.587462 23 H 3.466991 2.205478 2.810798 3.566369 3.755893 6 7 8 9 10 6 C 0.000000 7 H 2.157636 0.000000 8 H 3.361043 2.419277 0.000000 9 H 3.889299 4.278621 2.561189 0.000000 10 H 3.432434 4.910131 4.190078 2.318201 0.000000 11 H 2.203080 4.318191 4.841202 4.214034 2.514320 12 H 1.085180 2.570864 4.298700 4.955573 4.299097 13 C 2.801701 3.890813 3.504138 3.344566 2.863114 14 O 3.134665 4.097232 4.281625 4.667026 4.124351 15 C 3.384611 3.515146 3.828186 4.989218 5.048102 16 C 3.028492 3.237238 2.181431 2.705376 3.351860 17 H 4.459532 4.492253 4.700143 5.872991 5.947107 18 H 2.928176 2.879722 3.884924 5.316750 5.335110 19 O 3.580334 3.249939 2.714421 4.070460 4.742186 20 H 2.947956 4.374893 4.209948 2.850757 1.766234 21 H 3.290327 3.450187 2.468675 1.762753 2.946189 22 H 3.579568 4.888207 4.291058 3.501267 2.575039 23 H 4.062898 4.144050 2.475465 2.550061 3.605103 11 12 13 14 15 11 H 0.000000 12 H 2.534474 0.000000 13 C 2.631145 3.613019 0.000000 14 O 3.107469 3.613095 1.389289 0.000000 15 C 4.167742 3.823272 2.305440 1.455030 0.000000 16 C 3.709911 3.991419 1.506207 2.360653 2.345825 17 H 5.072800 4.817671 3.102440 2.068071 1.096958 18 H 4.115988 3.132199 2.889438 2.081843 1.097874 19 O 4.580209 4.310822 2.327289 2.310924 1.437363 20 H 2.642217 3.639524 3.862218 4.937359 5.636871 21 H 4.184500 4.214331 4.091921 5.222322 5.382217 22 H 2.731255 4.359371 1.072494 2.043490 3.210545 23 H 4.524213 5.064876 2.211863 3.147148 3.149197 16 17 18 19 20 16 C 0.000000 17 H 3.173738 0.000000 18 H 2.897866 1.866748 0.000000 19 O 1.457039 2.052024 2.091448 0.000000 20 H 4.117082 6.673941 5.584613 5.380400 0.000000 21 H 3.467030 6.406865 5.348173 4.618752 2.296390 22 H 2.304334 3.822881 3.880473 3.234943 3.956627 23 H 1.110296 3.742291 3.865063 2.027978 4.618346 21 22 23 21 H 0.000000 22 H 4.515625 0.000000 23 H 3.758515 2.615781 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 0.535976 0.456597 1.514464 2 6 0 0.610836 1.265829 0.250857 3 6 0 1.948245 0.978133 -0.473561 4 6 0 2.182654 -0.539107 -0.655241 5 6 0 1.156040 -1.358331 0.086019 6 6 0 0.779396 -0.865968 1.402770 7 1 0 0.251015 0.956937 2.429038 8 1 0 0.515550 2.352420 0.470583 9 1 0 1.974060 1.491442 -1.450655 10 1 0 2.181096 -0.800567 -1.729731 11 1 0 1.106890 -2.414948 -0.129211 12 1 0 0.668958 -1.571116 2.220197 13 6 0 -0.588849 -0.615700 -1.029266 14 8 0 -1.724169 -1.176609 -0.457817 15 6 0 -2.366222 -0.165504 0.368347 16 6 0 -0.547849 0.854929 -0.706424 17 1 0 -3.435121 -0.169867 0.121866 18 1 0 -2.103960 -0.355808 1.417313 19 8 0 -1.831799 1.097582 -0.061787 20 1 0 3.196116 -0.804857 -0.284291 21 1 0 2.772429 1.415764 0.119115 22 1 0 -0.368806 -1.055548 -1.982344 23 1 0 -0.571837 1.523092 -1.592844 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9798668 1.0892252 1.0054450 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.0359331699 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_Minimise_pm6_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999880 0.015255 0.000454 0.002474 Ang= 1.77 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.434686220181E-01 A.U. after 12 cycles NFock= 11 Conv=0.82D-08 -V/T= 0.9988 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 -0.000146991 0.001271094 0.001050097 2 6 -0.000722410 -0.000639500 0.000638833 3 6 -0.000018459 0.000654321 -0.000078873 4 6 -0.000344643 -0.000192449 0.000487953 5 6 0.044566281 -0.022386021 -0.036727850 6 6 -0.000183327 -0.000506184 -0.000077640 7 1 -0.000000130 0.000234057 -0.000484786 8 1 0.000020906 -0.000165527 -0.000350683 9 1 0.000166994 0.000170058 0.000162428 10 1 0.000027059 0.000100215 -0.000045891 11 1 0.000156388 0.000050939 0.000338613 12 1 -0.000402295 -0.000113338 -0.000090173 13 6 -0.044323427 0.022723062 0.036688214 14 8 -0.000481761 0.000737701 -0.000789302 15 6 -0.000228565 -0.001587891 -0.000147953 16 6 0.000352016 -0.000711448 -0.001686784 17 1 0.000397503 0.000120612 0.000188728 18 1 0.000133050 0.000005483 0.000234556 19 8 0.000837031 0.000222448 0.001250921 20 1 0.000679610 -0.000237132 -0.000500221 21 1 -0.000113141 0.000087949 0.000430386 22 1 -0.000437483 -0.000117105 -0.000312810 23 1 0.000065793 0.000278655 -0.000177762 ------------------------------------------------------------------- Cartesian Forces: Max 0.044566281 RMS 0.010550549 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.052578647 RMS 0.004536945 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 DE= -5.06D-04 DEPred=-4.82D-04 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 2.66D-01 DXNew= 2.4000D+00 7.9710D-01 Trust test= 1.05D+00 RLast= 2.66D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00359 0.00482 0.01233 0.01565 0.01592 Eigenvalues --- 0.01797 0.01876 0.02851 0.02855 0.03245 Eigenvalues --- 0.03413 0.03625 0.04477 0.04663 0.04773 Eigenvalues --- 0.05014 0.05381 0.06014 0.06409 0.06913 Eigenvalues --- 0.07576 0.07841 0.08042 0.08153 0.08211 Eigenvalues --- 0.08723 0.09495 0.10212 0.10316 0.11421 Eigenvalues --- 0.11654 0.12238 0.12525 0.15867 0.16007 Eigenvalues --- 0.16093 0.19057 0.20125 0.22999 0.24190 Eigenvalues --- 0.25836 0.26796 0.27899 0.28299 0.33666 Eigenvalues --- 0.33680 0.33809 0.33961 0.34008 0.34027 Eigenvalues --- 0.34143 0.34306 0.34335 0.34969 0.35144 Eigenvalues --- 0.35595 0.38083 0.38869 0.40941 0.42040 Eigenvalues --- 0.45953 0.558781000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-1.28966120D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.15597 -0.15597 Iteration 1 RMS(Cart)= 0.01249684 RMS(Int)= 0.00009051 Iteration 2 RMS(Cart)= 0.00010392 RMS(Int)= 0.00003755 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003755 Iteration 1 RMS(Cart)= 0.00000133 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83910 -0.00157 0.00219 0.00034 0.00254 2.84163 R2 2.55001 -0.00290 0.00084 -0.00249 -0.00166 2.54836 R3 2.04229 -0.00051 -0.00008 -0.00169 -0.00177 2.04053 R4 2.92524 -0.00209 0.00181 -0.00027 0.00155 2.92679 R5 2.10265 0.00015 -0.00012 -0.00016 -0.00028 2.10237 R6 2.94444 -0.00592 -0.00327 0.00487 0.00162 2.94607 R7 2.92143 -0.00232 0.00084 -0.00254 -0.00170 2.91973 R8 2.08630 -0.00022 0.00006 -0.00084 -0.00079 2.08551 R9 2.08904 0.00027 0.00008 0.00079 0.00086 2.08990 R10 2.85000 -0.00016 0.00210 -0.00359 -0.00150 2.84850 R11 2.08974 0.00008 0.00034 0.00016 0.00051 2.09025 R12 2.10034 -0.00086 0.00027 -0.00294 -0.00267 2.09767 R13 2.75026 -0.00013 0.00141 -0.00205 -0.00065 2.74961 R14 2.03984 0.00006 -0.00006 0.00015 0.00010 2.03993 R15 4.15740 -0.05258 0.00000 0.00000 0.00000 4.15740 R16 2.05069 -0.00022 0.00065 -0.00078 -0.00014 2.05056 R17 2.62538 0.00020 -0.00023 -0.00057 -0.00082 2.62455 R18 2.84632 0.00226 0.00064 0.00212 0.00271 2.84903 R19 2.02672 0.00026 -0.00040 0.00087 0.00047 2.02719 R20 2.74961 0.00140 0.00063 0.00293 0.00360 2.75321 R21 2.07295 0.00032 0.00030 0.00106 0.00136 2.07431 R22 2.07468 0.00021 0.00012 0.00072 0.00083 2.07551 R23 2.71622 -0.00038 -0.00084 -0.00158 -0.00238 2.71384 R24 2.75340 0.00041 0.00080 0.00198 0.00276 2.75617 R25 2.09815 0.00002 0.00079 -0.00052 0.00026 2.09842 A1 2.03679 -0.00221 -0.00086 -0.00028 -0.00116 2.03563 A2 2.06636 0.00110 0.00001 -0.00067 -0.00065 2.06571 A3 2.17896 0.00108 0.00089 0.00108 0.00197 2.18094 A4 1.91404 0.00366 -0.00065 -0.00301 -0.00363 1.91041 A5 1.93440 -0.00051 -0.00025 0.00368 0.00341 1.93782 A6 1.91520 -0.00344 -0.00037 0.00097 0.00057 1.91577 A7 1.92613 -0.00058 -0.00146 0.00025 -0.00121 1.92491 A8 1.88174 -0.00332 0.00237 0.00163 0.00396 1.88570 A9 1.89143 0.00405 0.00046 -0.00356 -0.00305 1.88839 A10 1.94808 -0.00233 0.00050 0.00183 0.00228 1.95037 A11 1.92620 0.00187 0.00016 -0.00057 -0.00040 1.92580 A12 1.89617 -0.00047 -0.00107 -0.00150 -0.00256 1.89361 A13 1.92704 -0.00092 0.00037 -0.00055 -0.00020 1.92684 A14 1.91610 0.00221 -0.00006 -0.00214 -0.00215 1.91395 A15 1.84730 -0.00021 0.00004 0.00294 0.00298 1.85028 A16 1.95210 0.00033 -0.00137 -0.00192 -0.00332 1.94878 A17 1.92412 0.00069 -0.00010 0.00092 0.00079 1.92491 A18 1.91102 -0.00085 0.00082 0.00062 0.00148 1.91250 A19 1.92642 -0.00128 -0.00014 -0.00050 -0.00063 1.92579 A20 1.90369 0.00109 0.00165 0.00138 0.00305 1.90674 A21 1.84319 0.00001 -0.00077 -0.00040 -0.00117 1.84202 A22 2.02315 -0.00010 0.00051 -0.00030 0.00025 2.02340 A23 2.05410 -0.00024 0.00075 0.00127 0.00198 2.05608 A24 1.67837 0.00167 -0.00203 -0.00530 -0.00739 1.67098 A25 2.09413 -0.00047 -0.00026 -0.00309 -0.00336 2.09078 A26 1.71045 0.00287 0.00201 0.00867 0.01066 1.72111 A27 1.76525 -0.00278 -0.00196 0.00079 -0.00109 1.76416 A28 2.04109 0.00018 0.00013 0.00039 0.00048 2.04158 A29 2.16056 0.00000 0.00002 0.00013 0.00017 2.16073 A30 2.08062 -0.00020 -0.00016 -0.00031 -0.00045 2.08016 A31 1.87899 -0.00181 -0.00197 -0.00041 -0.00228 1.87671 A32 1.77148 0.00733 0.00029 0.00050 0.00066 1.77214 A33 1.72069 -0.00332 -0.00097 0.00060 -0.00032 1.72038 A34 1.90528 -0.00216 0.00084 -0.00059 0.00020 1.90548 A35 1.94723 0.00129 0.00095 0.00332 0.00426 1.95149 A36 2.19607 -0.00089 -0.00003 -0.00333 -0.00332 2.19275 A37 1.88977 0.00111 -0.00070 0.00005 -0.00076 1.88900 A38 1.87510 0.00019 0.00004 0.00032 0.00038 1.87548 A39 1.89298 -0.00030 -0.00094 -0.00023 -0.00120 1.89178 A40 1.85112 0.00020 0.00033 0.00005 0.00039 1.85151 A41 2.03395 -0.00023 0.00003 -0.00261 -0.00258 2.03136 A42 1.87397 -0.00033 -0.00042 0.00218 0.00177 1.87575 A43 1.92775 0.00050 0.00098 0.00051 0.00146 1.92922 A44 1.99261 -0.00450 -0.00005 -0.00248 -0.00264 1.98997 A45 1.91725 0.00027 0.00054 -0.00280 -0.00217 1.91508 A46 1.92609 0.00205 0.00246 0.00141 0.00391 1.93000 A47 1.80642 0.00170 -0.00063 0.00128 0.00059 1.80701 A48 1.99969 0.00104 0.00000 -0.00114 -0.00111 1.99858 A49 1.80695 -0.00018 -0.00281 0.00422 0.00140 1.80834 A50 1.88987 -0.00071 0.00072 0.00121 0.00185 1.89172 D1 -0.89236 -0.00028 -0.00006 0.00258 0.00252 -0.88984 D2 -3.02328 -0.00169 0.00240 0.00186 0.00424 -3.01904 D3 1.17156 -0.00419 0.00222 0.00334 0.00551 1.17707 D4 2.29662 0.00031 -0.00093 -0.00035 -0.00125 2.29537 D5 0.16570 -0.00110 0.00152 -0.00107 0.00046 0.16616 D6 -1.92265 -0.00360 0.00135 0.00042 0.00174 -1.92091 D7 0.05383 -0.00180 -0.00140 -0.00480 -0.00619 0.04764 D8 -3.04127 -0.00127 -0.00126 -0.01032 -0.01155 -3.05282 D9 -3.13856 -0.00244 -0.00050 -0.00172 -0.00222 -3.14079 D10 0.04953 -0.00191 -0.00035 -0.00724 -0.00758 0.04195 D11 0.89703 0.00029 0.00273 0.00314 0.00589 0.90292 D12 3.04688 -0.00119 0.00367 0.00330 0.00696 3.05383 D13 -1.21821 -0.00068 0.00320 0.00565 0.00884 -1.20937 D14 3.03289 0.00171 0.00100 0.00591 0.00696 3.03984 D15 -1.10045 0.00023 0.00194 0.00607 0.00802 -1.09243 D16 0.91765 0.00074 0.00147 0.00843 0.00991 0.92756 D17 -1.18754 0.00430 0.00214 0.00272 0.00494 -1.18259 D18 0.96231 0.00282 0.00309 0.00288 0.00601 0.96832 D19 2.98041 0.00333 0.00261 0.00524 0.00789 2.98830 D20 -0.97034 -0.00045 -0.00613 -0.01125 -0.01735 -0.98769 D21 1.04943 -0.00090 -0.00658 -0.01305 -0.01967 1.02975 D22 3.03093 0.00017 -0.00829 -0.00876 -0.01704 3.01389 D23 1.11349 0.00004 -0.00572 -0.01336 -0.01905 1.09444 D24 3.13326 -0.00041 -0.00617 -0.01516 -0.02138 3.11188 D25 -1.16842 0.00066 -0.00788 -0.01088 -0.01875 -1.18717 D26 -3.08477 -0.00026 -0.00588 -0.01413 -0.01997 -3.10475 D27 -1.06501 -0.00071 -0.00634 -0.01592 -0.02230 -1.08730 D28 0.91650 0.00036 -0.00805 -0.01164 -0.01967 0.89683 D29 -0.14156 0.00173 -0.00271 -0.00411 -0.00682 -0.14838 D30 2.00882 0.00082 -0.00394 -0.00544 -0.00939 1.99943 D31 -2.25382 0.00072 -0.00446 -0.00503 -0.00950 -2.26331 D32 -2.29092 0.00163 -0.00354 -0.00426 -0.00777 -2.29870 D33 -0.14055 0.00071 -0.00476 -0.00559 -0.01035 -0.15089 D34 1.88000 0.00062 -0.00528 -0.00518 -0.01045 1.86955 D35 1.96206 0.00112 -0.00377 -0.00625 -0.01000 1.95206 D36 -2.17075 0.00020 -0.00500 -0.00757 -0.01258 -2.18333 D37 -0.15020 0.00011 -0.00552 -0.00717 -0.01268 -0.16288 D38 -0.69677 -0.00129 0.00081 -0.00011 0.00069 -0.69608 D39 2.93431 0.00049 -0.00109 0.00507 0.00394 2.93825 D40 1.08371 0.00281 0.00215 0.00688 0.00896 1.09266 D41 -2.84585 -0.00149 0.00203 0.00041 0.00246 -2.84339 D42 0.78523 0.00029 0.00012 0.00560 0.00572 0.79095 D43 -1.06537 0.00261 0.00337 0.00740 0.01073 -1.05464 D44 1.41973 -0.00141 0.00208 0.00037 0.00247 1.42220 D45 -1.23237 0.00037 0.00018 0.00556 0.00573 -1.22665 D46 -3.08297 0.00269 0.00342 0.00736 0.01074 -3.07224 D47 0.78533 0.00132 0.00171 0.00569 0.00741 0.79274 D48 -2.40053 0.00082 0.00158 0.01096 0.01252 -2.38801 D49 -2.85766 -0.00044 0.00397 0.00170 0.00569 -2.85197 D50 0.23966 -0.00094 0.00384 0.00696 0.01081 0.25047 D51 -0.97546 -0.00206 0.00285 0.00726 0.01019 -0.96527 D52 2.12186 -0.00256 0.00271 0.01253 0.01530 2.13716 D53 -3.07350 -0.00091 -0.00599 -0.01328 -0.01920 -3.09269 D54 -1.07330 -0.00072 -0.00565 -0.01386 -0.01953 -1.09282 D55 1.18525 -0.00032 -0.00596 -0.01705 -0.02300 1.16225 D56 -1.02569 -0.00009 -0.00550 -0.01304 -0.01850 -1.04419 D57 0.97451 0.00009 -0.00516 -0.01362 -0.01883 0.95568 D58 -3.05012 0.00050 -0.00547 -0.01681 -0.02231 -3.07243 D59 1.11800 -0.00047 -0.00568 -0.01326 -0.01890 1.09910 D60 3.11820 -0.00029 -0.00534 -0.01384 -0.01923 3.09897 D61 -0.90644 0.00012 -0.00565 -0.01703 -0.02270 -0.92914 D62 1.79547 0.00483 -0.00365 -0.01471 -0.01848 1.77700 D63 -0.11386 -0.00177 -0.00344 -0.01483 -0.01823 -0.13209 D64 -2.61814 0.00061 -0.00536 -0.01271 -0.01808 -2.63622 D65 -0.02052 0.00036 0.00618 0.01390 0.02006 -0.00046 D66 -2.10397 0.00131 0.00595 0.01778 0.02369 -2.08027 D67 2.22472 0.00005 0.00967 0.01253 0.02218 2.24690 D68 1.96006 0.00095 0.00442 0.01346 0.01789 1.97795 D69 -0.12339 0.00189 0.00419 0.01734 0.02152 -0.10187 D70 -2.07789 0.00064 0.00791 0.01209 0.02001 -2.05788 D71 -1.93271 -0.00098 0.00723 0.01425 0.02149 -1.91122 D72 2.26702 -0.00003 0.00700 0.01813 0.02513 2.29215 D73 0.31252 -0.00129 0.01072 0.01288 0.02361 0.33614 D74 2.31178 0.00091 0.00117 0.00930 0.01046 2.32224 D75 -1.75895 0.00057 0.00062 0.00614 0.00675 -1.75220 D76 0.31187 0.00111 0.00147 0.00664 0.00806 0.31993 D77 -0.39394 0.00057 0.00105 0.00481 0.00591 -0.38802 D78 -2.39462 0.00040 0.00104 0.00342 0.00447 -2.39015 D79 1.65377 0.00059 0.00063 0.00482 0.00547 1.65924 D80 -1.81721 0.00291 -0.00303 -0.00925 -0.01219 -1.82940 D81 0.31728 -0.00128 -0.00317 -0.01287 -0.01606 0.30122 D82 2.40898 0.00051 -0.00463 -0.01185 -0.01646 2.39251 Item Value Threshold Converged? Maximum Force 0.001292 0.000450 NO RMS Force 0.000267 0.000300 YES Maximum Displacement 0.067275 0.001800 NO RMS Displacement 0.012504 0.001200 NO Predicted change in Energy=-6.570468D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.604051 -0.631448 1.479570 2 6 0 -0.831677 -1.193453 0.103512 3 6 0 -2.137346 -0.603936 -0.485087 4 6 0 -2.156025 0.938917 -0.404766 5 6 0 -1.000889 1.467756 0.406485 6 6 0 -0.663382 0.710202 1.602026 7 1 0 -0.367006 -1.315936 2.280353 8 1 0 -0.887613 -2.304249 0.130181 9 1 0 -2.272037 -0.936465 -1.528749 10 1 0 -2.144309 1.376052 -1.420768 11 1 0 -0.804032 2.528524 0.370296 12 1 0 -0.439641 1.243016 2.520453 13 6 0 0.572983 0.700025 -0.925249 14 8 0 1.797496 1.011651 -0.348731 15 6 0 2.320207 -0.189740 0.288521 16 6 0 0.346586 -0.787679 -0.833237 17 1 0 3.372261 -0.288919 -0.008545 18 1 0 2.121488 -0.124511 1.366736 19 8 0 1.603079 -1.291206 -0.290182 20 1 0 -3.109405 1.276041 0.053056 21 1 0 -2.994228 -1.016332 0.079500 22 1 0 0.369050 1.311408 -1.782807 23 1 0 0.260822 -1.302106 -1.813583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503728 0.000000 3 C 2.492313 1.548790 0.000000 4 C 2.902653 2.561102 1.545056 0.000000 5 C 2.390742 2.683740 2.525539 1.507362 0.000000 6 C 1.348533 2.428532 2.873251 2.511475 1.455031 7 H 1.079800 2.229251 3.359867 3.936346 3.414986 8 H 2.167838 1.112524 2.198056 3.523232 3.783808 9 H 3.453288 2.192021 1.103607 2.189487 3.337848 10 H 3.848950 3.263248 2.189955 1.106112 2.157470 11 H 3.354982 3.731628 3.510230 2.226086 1.079487 12 H 2.150369 3.454226 3.914934 3.405196 2.198719 13 C 2.990215 2.572290 3.039727 2.788450 2.200000 14 O 3.436551 3.461150 4.255784 3.954587 2.934167 15 C 3.188258 3.313011 4.543105 4.668101 3.713609 16 C 2.505433 1.558991 2.514932 3.070469 2.905097 17 H 4.259444 4.301608 5.539142 5.676840 4.731024 18 H 2.774577 3.385197 4.668701 4.750392 3.634093 19 O 2.904949 2.468317 3.808032 4.372350 3.857184 20 H 3.456915 3.359909 2.183761 1.110040 2.146511 21 H 2.796655 2.169925 1.105928 2.181765 3.201721 22 H 3.919785 3.357718 3.410959 2.900646 2.587311 23 H 3.470251 2.209210 2.829054 3.584424 3.767327 6 7 8 9 10 6 C 0.000000 7 H 2.157128 0.000000 8 H 3.362071 2.423022 0.000000 9 H 3.886005 4.275793 2.557247 0.000000 10 H 3.431295 4.909573 4.186806 2.318558 0.000000 11 H 2.200735 4.314995 4.839457 4.215159 2.516435 12 H 1.085108 2.571217 4.300834 4.950137 4.296140 13 C 2.813507 3.901739 3.503276 3.337132 2.843629 14 O 3.154717 4.124901 4.293526 4.663550 4.101204 15 C 3.381863 3.529424 3.845300 4.994875 5.030435 16 C 3.032192 3.237702 2.179772 2.713495 3.351340 17 H 4.458541 4.502881 4.714586 5.881193 5.932878 18 H 2.916781 2.906336 3.915995 5.324112 5.312146 19 O 3.566922 3.238750 2.721490 4.083677 4.736603 20 H 2.950002 4.381775 4.214355 2.845782 1.764532 21 H 3.275950 3.440322 2.469641 1.764768 2.949012 22 H 3.589492 4.894281 4.279218 3.477473 2.540123 23 H 4.070616 4.141820 2.470104 2.574917 3.620979 11 12 13 14 15 11 H 0.000000 12 H 2.531499 0.000000 13 C 2.630212 3.632232 0.000000 14 O 3.096102 3.645617 1.388854 0.000000 15 C 4.142043 3.827673 2.306017 1.456935 0.000000 16 C 3.710744 3.998639 1.507643 2.361669 2.347564 17 H 5.052022 4.824236 3.107139 2.070530 1.097680 18 H 4.073102 3.124192 2.886335 2.082946 1.098314 19 O 4.562977 4.300542 2.330110 2.311791 1.436105 20 H 2.642745 3.635489 3.853422 4.930417 5.628912 21 H 4.177024 4.193903 4.084165 5.220797 5.382395 22 H 2.737398 4.379121 1.072745 2.046188 3.217275 23 H 4.536184 5.074659 2.212489 3.140164 3.145992 16 17 18 19 20 16 C 0.000000 17 H 3.175467 0.000000 18 H 2.903439 1.866243 0.000000 19 O 1.458501 2.052779 2.091723 0.000000 20 H 4.121690 6.668200 5.572212 5.377368 0.000000 21 H 3.470794 6.408515 5.350035 4.620331 2.295417 22 H 2.303987 3.837750 3.879758 3.244127 3.933357 23 H 1.110435 3.737079 3.868234 2.030400 4.635689 21 22 23 21 H 0.000000 22 H 4.494241 0.000000 23 H 3.776345 2.615935 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 0.543327 0.497741 1.505078 2 6 0 0.617055 1.273528 0.219031 3 6 0 1.951722 0.955580 -0.499525 4 6 0 2.173602 -0.566239 -0.647953 5 6 0 1.144856 -1.355946 0.120283 6 6 0 0.781957 -0.827174 1.426353 7 1 0 0.266573 1.024076 2.406380 8 1 0 0.530864 2.366708 0.406749 9 1 0 1.982143 1.446908 -1.487260 10 1 0 2.159829 -0.853484 -1.716029 11 1 0 1.084544 -2.417861 -0.064081 12 1 0 0.681970 -1.509380 2.264242 13 6 0 -0.588840 -0.629296 -1.022642 14 8 0 -1.727765 -1.182361 -0.451778 15 6 0 -2.363335 -0.164879 0.374927 16 6 0 -0.551071 0.847461 -0.721395 17 1 0 -3.434740 -0.168667 0.136230 18 1 0 -2.096129 -0.353657 1.423382 19 8 0 -1.828598 1.094170 -0.062394 20 1 0 3.187231 -0.831832 -0.281613 21 1 0 2.779405 1.396893 0.086360 22 1 0 -0.357553 -1.080443 -1.968028 23 1 0 -0.588875 1.501614 -1.617900 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9758507 1.0889227 1.0070953 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.0071245683 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_Minimise_pm6_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999945 0.010412 -0.001001 0.001159 Ang= 1.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.435454479807E-01 A.U. after 11 cycles NFock= 10 Conv=0.87D-08 -V/T= 0.9988 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 -0.000362102 0.000199184 -0.000159867 2 6 -0.000287908 -0.000248490 0.000350636 3 6 0.000093539 -0.000111034 -0.000037710 4 6 -0.000053277 -0.000089293 0.000046182 5 6 0.044256363 -0.021474389 -0.037348147 6 6 0.000080813 -0.000111039 0.000245390 7 1 0.000114507 -0.000027407 -0.000135286 8 1 -0.000046756 -0.000116570 0.000048143 9 1 0.000096644 0.000029076 0.000067287 10 1 -0.000053799 0.000071026 -0.000064511 11 1 0.000072296 0.000135654 0.000139352 12 1 -0.000115797 -0.000047058 -0.000085828 13 6 -0.043714660 0.021672479 0.037564655 14 8 -0.000224697 -0.000144250 -0.000465495 15 6 -0.000181819 -0.000387420 -0.000225875 16 6 0.000316696 0.000209315 -0.000596572 17 1 -0.000053831 0.000217349 0.000081891 18 1 0.000004794 -0.000070076 0.000008173 19 8 0.000051466 0.000193876 0.000399462 20 1 0.000163592 -0.000079037 -0.000138751 21 1 -0.000073282 -0.000034784 0.000158022 22 1 -0.000035270 -0.000066377 -0.000079835 23 1 -0.000047511 0.000279263 0.000228687 ------------------------------------------------------------------- Cartesian Forces: Max 0.044256363 RMS 0.010500976 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.052830918 RMS 0.004551305 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 DE= -7.68D-05 DEPred=-6.57D-05 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 1.29D-01 DXNew= 2.4000D+00 3.8744D-01 Trust test= 1.17D+00 RLast= 1.29D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00359 0.00411 0.01242 0.01562 0.01591 Eigenvalues --- 0.01799 0.01886 0.02812 0.02856 0.03245 Eigenvalues --- 0.03418 0.03614 0.04503 0.04675 0.04748 Eigenvalues --- 0.05018 0.05369 0.06024 0.06438 0.06917 Eigenvalues --- 0.07628 0.07827 0.08006 0.08168 0.08187 Eigenvalues --- 0.08625 0.09466 0.10131 0.10270 0.11394 Eigenvalues --- 0.11680 0.12218 0.12472 0.15931 0.16000 Eigenvalues --- 0.16344 0.19042 0.20210 0.23235 0.23989 Eigenvalues --- 0.25869 0.26826 0.27904 0.28661 0.33617 Eigenvalues --- 0.33696 0.33814 0.33890 0.34001 0.34109 Eigenvalues --- 0.34206 0.34262 0.34332 0.34967 0.35155 Eigenvalues --- 0.35575 0.38130 0.38863 0.40791 0.41728 Eigenvalues --- 0.46890 0.559371000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-1.06385501D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.21167 -0.21977 0.00809 Iteration 1 RMS(Cart)= 0.00391127 RMS(Int)= 0.00001131 Iteration 2 RMS(Cart)= 0.00001107 RMS(Int)= 0.00000716 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000716 Iteration 1 RMS(Cart)= 0.00000113 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84163 -0.00238 0.00042 -0.00105 -0.00062 2.84101 R2 2.54836 -0.00203 -0.00039 0.00025 -0.00014 2.54821 R3 2.04053 -0.00006 -0.00037 0.00002 -0.00035 2.04017 R4 2.92679 -0.00218 0.00023 -0.00081 -0.00057 2.92622 R5 2.10237 0.00012 -0.00005 0.00022 0.00017 2.10253 R6 2.94607 -0.00669 0.00051 0.00134 0.00186 2.94793 R7 2.91973 -0.00163 -0.00040 0.00106 0.00066 2.92039 R8 2.08551 -0.00008 -0.00017 -0.00015 -0.00032 2.08519 R9 2.08990 0.00015 0.00018 0.00047 0.00065 2.09055 R10 2.84850 0.00030 -0.00043 0.00147 0.00104 2.84954 R11 2.09025 0.00009 0.00009 0.00035 0.00044 2.09069 R12 2.09767 -0.00022 -0.00058 -0.00035 -0.00093 2.09674 R13 2.74961 0.00034 -0.00021 0.00084 0.00063 2.75024 R14 2.03993 0.00014 0.00002 0.00052 0.00054 2.04048 R15 4.15740 -0.05283 0.00000 0.00000 0.00000 4.15740 R16 2.05056 -0.00012 -0.00006 -0.00024 -0.00030 2.05025 R17 2.62455 -0.00012 -0.00016 -0.00141 -0.00157 2.62298 R18 2.84903 0.00165 0.00054 -0.00084 -0.00031 2.84872 R19 2.02719 0.00003 0.00012 -0.00001 0.00011 2.02731 R20 2.75321 0.00009 0.00073 -0.00030 0.00044 2.75364 R21 2.07431 -0.00009 0.00027 -0.00040 -0.00013 2.07419 R22 2.07551 0.00000 0.00017 -0.00003 0.00014 2.07565 R23 2.71384 -0.00019 -0.00046 -0.00068 -0.00113 2.71271 R24 2.75617 -0.00051 0.00054 -0.00042 0.00012 2.75629 R25 2.09842 -0.00033 0.00002 -0.00126 -0.00124 2.09718 A1 2.03563 -0.00218 -0.00020 0.00074 0.00054 2.03617 A2 2.06571 0.00110 -0.00014 -0.00111 -0.00125 2.06446 A3 2.18094 0.00105 0.00037 0.00021 0.00058 2.18152 A4 1.91041 0.00406 -0.00073 -0.00048 -0.00121 1.90921 A5 1.93782 -0.00067 0.00073 -0.00012 0.00061 1.93842 A6 1.91577 -0.00376 0.00014 -0.00023 -0.00009 1.91567 A7 1.92491 -0.00077 -0.00018 0.00049 0.00031 1.92523 A8 1.88570 -0.00331 0.00072 -0.00039 0.00032 1.88602 A9 1.88839 0.00431 -0.00067 0.00073 0.00007 1.88846 A10 1.95037 -0.00241 0.00046 -0.00019 0.00026 1.95063 A11 1.92580 0.00195 -0.00009 -0.00055 -0.00064 1.92516 A12 1.89361 -0.00053 -0.00049 -0.00029 -0.00078 1.89283 A13 1.92684 -0.00091 -0.00006 0.00020 0.00014 1.92698 A14 1.91395 0.00237 -0.00045 0.00019 -0.00026 1.91369 A15 1.85028 -0.00033 0.00063 0.00069 0.00132 1.85160 A16 1.94878 0.00029 -0.00063 0.00036 -0.00028 1.94851 A17 1.92491 0.00064 0.00017 0.00033 0.00050 1.92541 A18 1.91250 -0.00081 0.00027 -0.00053 -0.00025 1.91226 A19 1.92579 -0.00128 -0.00013 0.00043 0.00031 1.92609 A20 1.90674 0.00114 0.00056 0.00008 0.00064 1.90738 A21 1.84202 0.00001 -0.00021 -0.00075 -0.00096 1.84106 A22 2.02340 -0.00012 0.00003 -0.00060 -0.00057 2.02283 A23 2.05608 -0.00025 0.00038 0.00119 0.00157 2.05765 A24 1.67098 0.00169 -0.00146 -0.00170 -0.00317 1.66780 A25 2.09078 -0.00034 -0.00070 -0.00050 -0.00121 2.08957 A26 1.72111 0.00249 0.00215 0.00088 0.00303 1.72414 A27 1.76416 -0.00264 -0.00013 0.00058 0.00047 1.76463 A28 2.04158 0.00004 0.00010 0.00000 0.00009 2.04166 A29 2.16073 0.00006 0.00003 0.00015 0.00019 2.16092 A30 2.08016 -0.00013 -0.00009 -0.00013 -0.00021 2.07995 A31 1.87671 -0.00185 -0.00038 0.00104 0.00068 1.87739 A32 1.77214 0.00729 0.00012 -0.00040 -0.00030 1.77183 A33 1.72038 -0.00329 -0.00002 0.00062 0.00061 1.72099 A34 1.90548 -0.00194 0.00000 0.00026 0.00024 1.90573 A35 1.95149 0.00110 0.00085 -0.00015 0.00071 1.95220 A36 2.19275 -0.00086 -0.00070 -0.00094 -0.00164 2.19112 A37 1.88900 0.00100 -0.00013 -0.00051 -0.00067 1.88833 A38 1.87548 -0.00002 0.00008 -0.00157 -0.00149 1.87399 A39 1.89178 -0.00018 -0.00021 0.00050 0.00029 1.89207 A40 1.85151 0.00022 0.00007 0.00015 0.00021 1.85173 A41 2.03136 -0.00003 -0.00055 -0.00022 -0.00077 2.03060 A42 1.87575 -0.00037 0.00040 0.00165 0.00205 1.87779 A43 1.92922 0.00040 0.00026 -0.00051 -0.00025 1.92896 A44 1.98997 -0.00402 -0.00056 0.00143 0.00086 1.99083 A45 1.91508 0.00030 -0.00049 -0.00122 -0.00169 1.91339 A46 1.93000 0.00171 0.00070 -0.00068 0.00002 1.93002 A47 1.80701 0.00149 0.00016 0.00027 0.00041 1.80742 A48 1.99858 0.00109 -0.00023 -0.00095 -0.00118 1.99740 A49 1.80834 -0.00024 0.00044 0.00114 0.00158 1.80992 A50 1.89172 -0.00072 0.00035 -0.00046 -0.00012 1.89160 D1 -0.88984 -0.00038 0.00054 -0.00133 -0.00080 -0.89064 D2 -3.01904 -0.00171 0.00077 -0.00155 -0.00078 -3.01982 D3 1.17707 -0.00422 0.00105 -0.00223 -0.00118 1.17588 D4 2.29537 0.00027 -0.00022 0.00247 0.00226 2.29762 D5 0.16616 -0.00106 0.00002 0.00226 0.00228 0.16844 D6 -1.92091 -0.00357 0.00030 0.00157 0.00187 -1.91905 D7 0.04764 -0.00176 -0.00124 0.00090 -0.00033 0.04731 D8 -3.05282 -0.00117 -0.00238 0.00016 -0.00221 -3.05503 D9 -3.14079 -0.00246 -0.00045 -0.00322 -0.00366 3.13874 D10 0.04195 -0.00187 -0.00159 -0.00396 -0.00555 0.03640 D11 0.90292 0.00032 0.00111 0.00134 0.00244 0.90537 D12 3.05383 -0.00114 0.00128 0.00107 0.00235 3.05618 D13 -1.20937 -0.00076 0.00171 0.00142 0.00313 -1.20624 D14 3.03984 0.00167 0.00142 0.00119 0.00261 3.04245 D15 -1.09243 0.00021 0.00160 0.00092 0.00251 -1.08992 D16 0.92756 0.00059 0.00202 0.00127 0.00329 0.93085 D17 -1.18259 0.00447 0.00093 0.00212 0.00306 -1.17953 D18 0.96832 0.00301 0.00111 0.00185 0.00296 0.97128 D19 2.98830 0.00339 0.00154 0.00220 0.00374 2.99205 D20 -0.98769 -0.00048 -0.00336 -0.00063 -0.00398 -0.99168 D21 1.02975 -0.00086 -0.00382 -0.00023 -0.00407 1.02568 D22 3.01389 -0.00003 -0.00318 0.00007 -0.00311 3.01078 D23 1.09444 0.00030 -0.00374 -0.00157 -0.00530 1.08913 D24 3.11188 -0.00008 -0.00420 -0.00117 -0.00539 3.10649 D25 -1.18717 0.00075 -0.00356 -0.00087 -0.00443 -1.19160 D26 -3.10475 -0.00007 -0.00392 -0.00079 -0.00471 -3.10946 D27 -1.08730 -0.00045 -0.00439 -0.00040 -0.00480 -1.09210 D28 0.89683 0.00038 -0.00375 -0.00010 -0.00384 0.89299 D29 -0.14838 0.00188 -0.00130 -0.00159 -0.00290 -0.15128 D30 1.99943 0.00090 -0.00178 -0.00055 -0.00234 1.99709 D31 -2.26331 0.00081 -0.00178 -0.00158 -0.00336 -2.26668 D32 -2.29870 0.00172 -0.00146 -0.00090 -0.00236 -2.30106 D33 -0.15089 0.00074 -0.00194 0.00015 -0.00180 -0.15269 D34 1.86955 0.00065 -0.00194 -0.00088 -0.00282 1.86673 D35 1.95206 0.00124 -0.00192 -0.00196 -0.00388 1.94817 D36 -2.18333 0.00026 -0.00240 -0.00092 -0.00332 -2.18665 D37 -0.16288 0.00017 -0.00240 -0.00195 -0.00435 -0.16723 D38 -0.69608 -0.00114 0.00010 0.00191 0.00201 -0.69407 D39 2.93825 0.00038 0.00089 0.00189 0.00278 2.94103 D40 1.09266 0.00253 0.00178 0.00189 0.00367 1.09633 D41 -2.84339 -0.00126 0.00042 0.00092 0.00134 -2.84205 D42 0.79095 0.00027 0.00120 0.00090 0.00211 0.79305 D43 -1.05464 0.00241 0.00210 0.00091 0.00299 -1.05165 D44 1.42220 -0.00121 0.00041 0.00154 0.00196 1.42416 D45 -1.22665 0.00032 0.00120 0.00152 0.00272 -1.22392 D46 -3.07224 0.00246 0.00210 0.00153 0.00361 -3.06863 D47 0.79274 0.00112 0.00148 -0.00162 -0.00014 0.79260 D48 -2.38801 0.00057 0.00257 -0.00090 0.00166 -2.38635 D49 -2.85197 -0.00041 0.00100 -0.00110 -0.00009 -2.85206 D50 0.25047 -0.00097 0.00209 -0.00038 0.00171 0.25218 D51 -0.96527 -0.00208 0.00201 0.00001 0.00203 -0.96324 D52 2.13716 -0.00263 0.00310 0.00072 0.00383 2.14100 D53 -3.09269 -0.00092 -0.00375 -0.00192 -0.00566 -3.09836 D54 -1.09282 -0.00054 -0.00384 -0.00143 -0.00527 -1.09810 D55 1.16225 -0.00012 -0.00456 -0.00236 -0.00692 1.15533 D56 -1.04419 -0.00019 -0.00363 -0.00275 -0.00637 -1.05056 D57 0.95568 0.00018 -0.00372 -0.00226 -0.00599 0.94970 D58 -3.07243 0.00061 -0.00444 -0.00319 -0.00763 -3.08006 D59 1.09910 -0.00053 -0.00371 -0.00282 -0.00651 1.09259 D60 3.09897 -0.00016 -0.00379 -0.00232 -0.00612 3.09285 D61 -0.92914 0.00027 -0.00451 -0.00325 -0.00776 -0.93690 D62 1.77700 0.00490 -0.00372 -0.00377 -0.00751 1.76949 D63 -0.13209 -0.00173 -0.00368 -0.00392 -0.00760 -0.13969 D64 -2.63622 0.00060 -0.00355 -0.00258 -0.00612 -2.64234 D65 -0.00046 0.00033 0.00393 0.00188 0.00580 0.00535 D66 -2.08027 0.00111 0.00471 0.00244 0.00714 -2.07313 D67 2.24690 0.00003 0.00419 0.00136 0.00555 2.25244 D68 1.97795 0.00093 0.00356 0.00296 0.00652 1.98446 D69 -0.10187 0.00171 0.00434 0.00351 0.00785 -0.09402 D70 -2.05788 0.00063 0.00382 0.00243 0.00626 -2.05162 D71 -1.91122 -0.00100 0.00417 0.00184 0.00602 -1.90520 D72 2.29215 -0.00022 0.00496 0.00240 0.00736 2.29951 D73 0.33614 -0.00130 0.00444 0.00132 0.00576 0.34190 D74 2.32224 0.00081 0.00215 0.00407 0.00622 2.32845 D75 -1.75220 0.00064 0.00140 0.00310 0.00450 -1.74770 D76 0.31993 0.00114 0.00163 0.00284 0.00446 0.32440 D77 -0.38802 0.00036 0.00120 -0.00046 0.00074 -0.38728 D78 -2.39015 0.00046 0.00089 0.00051 0.00140 -2.38874 D79 1.65924 0.00049 0.00112 -0.00005 0.00108 1.66032 D80 -1.82940 0.00258 -0.00242 -0.00302 -0.00543 -1.83484 D81 0.30122 -0.00115 -0.00324 -0.00180 -0.00504 0.29617 D82 2.39251 0.00058 -0.00324 -0.00227 -0.00552 2.38700 Item Value Threshold Converged? Maximum Force 0.000466 0.000450 NO RMS Force 0.000094 0.000300 YES Maximum Displacement 0.021021 0.001800 NO RMS Displacement 0.003913 0.001200 NO Predicted change in Energy=-7.692720D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.606343 -0.634747 1.479682 2 6 0 -0.833071 -1.195200 0.103204 3 6 0 -2.137620 -0.603090 -0.484483 4 6 0 -2.153019 0.940200 -0.405145 5 6 0 -0.997816 1.466768 0.408510 6 6 0 -0.663483 0.706770 1.603796 7 1 0 -0.368741 -1.320859 2.278655 8 1 0 -0.890172 -2.306065 0.128168 9 1 0 -2.273301 -0.936109 -1.527682 10 1 0 -2.138830 1.377267 -1.421398 11 1 0 -0.798541 2.527476 0.375343 12 1 0 -0.441956 1.237972 2.523504 13 6 0 0.571808 0.698695 -0.928032 14 8 0 1.797877 1.012330 -0.357953 15 6 0 2.319131 -0.185472 0.287721 16 6 0 0.347020 -0.788874 -0.832647 17 1 0 3.371729 -0.284982 -0.007051 18 1 0 2.119465 -0.113388 1.365400 19 8 0 1.602225 -1.289877 -0.284129 20 1 0 -3.106441 1.279349 0.049894 21 1 0 -2.994654 -1.013223 0.082188 22 1 0 0.363354 1.307101 -1.786693 23 1 0 0.263710 -1.304430 -1.811865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503398 0.000000 3 C 2.490734 1.548489 0.000000 4 C 2.902626 2.561369 1.545404 0.000000 5 C 2.391030 2.684479 2.526045 1.507913 0.000000 6 C 1.348457 2.428585 2.872233 2.511782 1.455364 7 H 1.079612 2.227999 3.358431 3.936854 3.415266 8 H 2.168054 1.112612 2.198089 3.523839 3.784766 9 H 3.451639 2.191160 1.103438 2.189770 3.339090 10 H 3.848764 3.262974 2.190805 1.106345 2.158352 11 H 3.355020 3.732769 3.511819 2.227828 1.079774 12 H 2.150270 3.454149 3.913154 3.404907 2.198756 13 C 2.993859 2.573707 3.038483 2.785034 2.200000 14 O 3.445292 3.465218 4.256022 3.951836 2.934259 15 C 3.190770 3.315113 4.542393 4.663403 3.707644 16 C 2.505897 1.559978 2.515784 3.069633 2.904647 17 H 4.261193 4.303602 5.539139 5.672952 4.725912 18 H 2.777571 3.388351 4.667403 4.743311 3.623530 19 O 2.901378 2.467723 3.807658 4.369181 3.852149 20 H 3.458113 3.360721 2.183518 1.109547 2.147098 21 H 2.792895 2.169331 1.106270 2.182133 3.200657 22 H 3.921771 3.356285 3.405796 2.894032 2.587894 23 H 3.469834 2.209604 2.831997 3.585778 3.768428 6 7 8 9 10 6 C 0.000000 7 H 2.157218 0.000000 8 H 3.362446 2.422213 0.000000 9 H 3.885450 4.273591 2.555712 0.000000 10 H 3.431911 4.909530 4.186555 2.319717 0.000000 11 H 2.200524 4.314743 4.840724 4.218156 2.519450 12 H 1.084948 2.571561 4.301015 4.948996 4.296630 13 C 2.817120 3.904622 3.504501 3.335687 2.837503 14 O 3.162296 4.133970 4.298100 4.662528 4.094112 15 C 3.379961 3.532362 3.849934 4.994955 5.023610 16 C 3.032214 3.236591 2.180751 2.714928 3.349364 17 H 4.456606 4.504288 4.718777 5.882401 5.927032 18 H 2.911064 2.912592 3.923836 5.323832 5.302958 19 O 3.561502 3.233192 2.722988 4.085496 4.733131 20 H 2.951355 4.384456 4.215824 2.844490 1.763678 21 H 3.272311 3.437226 2.470304 1.765780 2.950872 22 H 3.593078 4.895834 4.277030 3.471458 2.529681 23 H 4.070793 4.139156 2.469503 2.579311 3.621624 11 12 13 14 15 11 H 0.000000 12 H 2.530725 0.000000 13 C 2.630795 3.637532 0.000000 14 O 3.094313 3.656577 1.388022 0.000000 15 C 4.133720 3.827338 2.304983 1.457165 0.000000 16 C 3.710758 3.999292 1.507478 2.361071 2.347028 17 H 5.044531 4.823618 3.107312 2.069580 1.097613 18 H 4.058218 3.119015 2.883497 2.083412 1.098388 19 O 4.557495 4.295521 2.330405 2.311685 1.435506 20 H 2.643887 3.635923 3.850066 4.928486 5.624864 21 H 4.176769 4.188575 4.082996 5.221584 5.381795 22 H 2.741116 4.385328 1.072805 2.045983 3.218079 23 H 4.538255 5.075154 2.211016 3.136065 3.144055 16 17 18 19 20 16 C 0.000000 17 H 3.175591 0.000000 18 H 2.903318 1.865806 0.000000 19 O 1.458566 2.053711 2.091079 0.000000 20 H 4.121021 6.664612 5.566000 5.374386 0.000000 21 H 3.471892 6.408520 5.348882 4.619742 2.295523 22 H 2.302950 3.840856 3.877810 3.246043 3.925977 23 H 1.109778 3.735828 3.867483 2.031209 4.636807 21 22 23 21 H 0.000000 22 H 4.489191 0.000000 23 H 3.780102 2.613552 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 0.547565 0.513932 1.500572 2 6 0 0.620277 1.276312 0.206858 3 6 0 1.952966 0.947097 -0.509645 4 6 0 2.169240 -0.577067 -0.645384 5 6 0 1.139989 -1.356366 0.133807 6 6 0 0.782109 -0.812369 1.435373 7 1 0 0.271699 1.050592 2.395813 8 1 0 0.536914 2.371724 0.383007 9 1 0 1.983953 1.429943 -1.501348 10 1 0 2.151403 -0.874211 -1.710930 11 1 0 1.075717 -2.420486 -0.037740 12 1 0 0.684124 -1.485080 2.280932 13 6 0 -0.590035 -0.636070 -1.018664 14 8 0 -1.730788 -1.183607 -0.448146 15 6 0 -2.361587 -0.162178 0.377751 16 6 0 -0.551184 0.842511 -0.727500 17 1 0 -3.433706 -0.166629 0.142604 18 1 0 -2.091719 -0.348350 1.426068 19 8 0 -1.825711 1.094023 -0.064373 20 1 0 3.183024 -0.842409 -0.280787 21 1 0 2.782489 1.390033 0.073049 22 1 0 -0.356407 -1.092444 -1.961029 23 1 0 -0.591541 1.489181 -1.628497 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9741638 1.0891830 1.0078302 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.0173722004 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_Minimise_pm6_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.004294 -0.000434 0.000712 Ang= 0.50 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.435536013204E-01 A.U. after 10 cycles NFock= 9 Conv=0.92D-08 -V/T= 0.9988 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 0.000005958 0.000174909 -0.000136126 2 6 0.000004646 -0.000036841 -0.000028866 3 6 -0.000008359 0.000031921 -0.000063476 4 6 0.000189062 -0.000069071 0.000107108 5 6 0.043897198 -0.021631162 -0.037527937 6 6 -0.000034754 -0.000010868 -0.000032633 7 1 0.000029892 -0.000043396 0.000067372 8 1 -0.000005622 -0.000022438 0.000037706 9 1 -0.000014858 0.000039880 0.000013510 10 1 0.000012677 -0.000019678 0.000053115 11 1 -0.000045580 -0.000052290 0.000020586 12 1 -0.000029718 -0.000013801 -0.000049154 13 6 -0.043966369 0.021646333 0.037576058 14 8 0.000098807 -0.000096399 -0.000125710 15 6 0.000089526 0.000009045 -0.000016749 16 6 -0.000137400 -0.000003245 -0.000016416 17 1 -0.000041489 0.000071125 0.000030949 18 1 -0.000017881 -0.000052809 0.000010485 19 8 0.000030283 -0.000014851 0.000091291 20 1 0.000012078 -0.000012908 0.000004426 21 1 -0.000010606 0.000036242 -0.000007214 22 1 -0.000009585 0.000026986 -0.000047437 23 1 -0.000047906 0.000043318 0.000039112 ------------------------------------------------------------------- Cartesian Forces: Max 0.043966369 RMS 0.010506734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.052946528 RMS 0.004560204 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 DE= -8.15D-06 DEPred=-7.69D-06 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 4.06D-02 DXNew= 2.4000D+00 1.2180D-01 Trust test= 1.06D+00 RLast= 4.06D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00359 0.00401 0.01243 0.01541 0.01585 Eigenvalues --- 0.01797 0.01890 0.02655 0.02856 0.03203 Eigenvalues --- 0.03416 0.03565 0.04513 0.04685 0.04757 Eigenvalues --- 0.05013 0.05354 0.06057 0.06425 0.06921 Eigenvalues --- 0.07485 0.07838 0.07977 0.08180 0.08232 Eigenvalues --- 0.08651 0.09437 0.10109 0.10244 0.11321 Eigenvalues --- 0.11614 0.12200 0.12499 0.15933 0.16016 Eigenvalues --- 0.16346 0.18997 0.20631 0.23462 0.24378 Eigenvalues --- 0.25899 0.26791 0.27908 0.28792 0.33505 Eigenvalues --- 0.33683 0.33749 0.33963 0.34060 0.34075 Eigenvalues --- 0.34153 0.34311 0.34405 0.35008 0.35288 Eigenvalues --- 0.35673 0.38178 0.38601 0.41467 0.41950 Eigenvalues --- 0.46603 0.558601000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-1.03723104D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.01812 0.02012 -0.06132 0.02308 Iteration 1 RMS(Cart)= 0.00041604 RMS(Int)= 0.00000352 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000351 Iteration 1 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84101 -0.00224 -0.00024 0.00020 -0.00004 2.84097 R2 2.54821 -0.00206 -0.00019 0.00005 -0.00014 2.54808 R3 2.04017 0.00008 -0.00006 0.00030 0.00023 2.04041 R4 2.92622 -0.00193 -0.00022 0.00030 0.00008 2.92630 R5 2.10253 0.00002 0.00001 0.00011 0.00012 2.10265 R6 2.94793 -0.00714 0.00058 -0.00067 -0.00008 2.94785 R7 2.92039 -0.00177 -0.00018 -0.00018 -0.00035 2.92004 R8 2.08519 -0.00002 -0.00004 -0.00002 -0.00007 2.08513 R9 2.09055 -0.00001 0.00003 0.00001 0.00005 2.09059 R10 2.84954 -0.00004 -0.00035 -0.00021 -0.00056 2.84898 R11 2.09069 -0.00006 -0.00002 -0.00009 -0.00011 2.09057 R12 2.09674 -0.00001 -0.00016 0.00007 -0.00008 2.09666 R13 2.75024 0.00014 -0.00022 -0.00011 -0.00033 2.74991 R14 2.04048 -0.00006 0.00002 -0.00012 -0.00010 2.04037 R15 4.15740 -0.05295 0.00000 0.00000 0.00000 4.15740 R16 2.05025 -0.00005 -0.00011 -0.00007 -0.00018 2.05008 R17 2.62298 0.00037 -0.00003 -0.00003 -0.00005 2.62293 R18 2.84872 0.00176 0.00000 0.00027 0.00027 2.84899 R19 2.02731 0.00006 0.00008 0.00011 0.00019 2.02750 R20 2.75364 0.00007 0.00005 -0.00005 0.00000 2.75365 R21 2.07419 -0.00005 0.00001 -0.00018 -0.00017 2.07402 R22 2.07565 0.00001 0.00002 0.00003 0.00004 2.07570 R23 2.71271 0.00017 0.00001 -0.00001 0.00000 2.71271 R24 2.75629 -0.00041 -0.00001 0.00026 0.00025 2.75654 R25 2.09718 -0.00005 -0.00013 -0.00013 -0.00026 2.09692 A1 2.03617 -0.00231 0.00009 0.00016 0.00026 2.03642 A2 2.06446 0.00128 -0.00005 -0.00005 -0.00010 2.06436 A3 2.18152 0.00101 -0.00005 -0.00010 -0.00015 2.18136 A4 1.90921 0.00405 -0.00007 0.00013 0.00006 1.90926 A5 1.93842 -0.00065 0.00018 -0.00023 -0.00005 1.93837 A6 1.91567 -0.00378 0.00007 -0.00044 -0.00036 1.91531 A7 1.92523 -0.00076 0.00018 0.00015 0.00032 1.92555 A8 1.88602 -0.00323 -0.00019 -0.00007 -0.00026 1.88576 A9 1.88846 0.00423 -0.00018 0.00047 0.00028 1.88874 A10 1.95063 -0.00246 0.00002 -0.00025 -0.00022 1.95041 A11 1.92516 0.00202 -0.00005 0.00041 0.00035 1.92551 A12 1.89283 -0.00047 0.00005 0.00021 0.00026 1.89309 A13 1.92698 -0.00090 -0.00006 -0.00013 -0.00019 1.92679 A14 1.91369 0.00233 -0.00008 -0.00024 -0.00033 1.91336 A15 1.85160 -0.00038 0.00013 0.00002 0.00015 1.85174 A16 1.94851 0.00035 0.00007 0.00039 0.00047 1.94897 A17 1.92541 0.00059 0.00005 -0.00011 -0.00005 1.92536 A18 1.91226 -0.00079 -0.00007 -0.00012 -0.00020 1.91206 A19 1.92609 -0.00130 0.00000 -0.00013 -0.00013 1.92596 A20 1.90738 0.00109 -0.00012 0.00004 -0.00007 1.90731 A21 1.84106 0.00006 0.00005 -0.00010 -0.00005 1.84101 A22 2.02283 -0.00002 -0.00008 -0.00006 -0.00014 2.02269 A23 2.05765 -0.00034 -0.00001 -0.00003 -0.00003 2.05762 A24 1.66780 0.00176 -0.00004 -0.00011 -0.00015 1.66765 A25 2.08957 -0.00034 -0.00011 -0.00006 -0.00017 2.08940 A26 1.72414 0.00240 0.00016 0.00016 0.00032 1.72446 A27 1.76463 -0.00263 0.00026 0.00025 0.00050 1.76514 A28 2.04166 0.00013 0.00000 -0.00009 -0.00008 2.04158 A29 2.16092 0.00001 0.00001 0.00014 0.00015 2.16106 A30 2.07995 -0.00016 0.00000 -0.00006 -0.00006 2.07989 A31 1.87739 -0.00180 0.00022 0.00086 0.00107 1.87846 A32 1.77183 0.00728 -0.00002 -0.00036 -0.00038 1.77145 A33 1.72099 -0.00333 0.00014 -0.00008 0.00006 1.72104 A34 1.90573 -0.00195 -0.00011 -0.00001 -0.00012 1.90561 A35 1.95220 0.00109 0.00004 -0.00009 -0.00005 1.95215 A36 2.19112 -0.00084 -0.00015 -0.00012 -0.00028 2.19084 A37 1.88833 0.00101 0.00006 0.00001 0.00007 1.88841 A38 1.87399 0.00010 -0.00002 -0.00046 -0.00048 1.87351 A39 1.89207 -0.00017 0.00010 0.00030 0.00041 1.89248 A40 1.85173 0.00015 -0.00003 -0.00009 -0.00013 1.85160 A41 2.03060 0.00000 -0.00012 0.00003 -0.00008 2.03051 A42 1.87779 -0.00047 0.00017 0.00058 0.00075 1.87854 A43 1.92896 0.00041 -0.00009 -0.00038 -0.00047 1.92849 A44 1.99083 -0.00407 -0.00008 0.00049 0.00043 1.99126 A45 1.91339 0.00042 -0.00019 -0.00014 -0.00034 1.91305 A46 1.93002 0.00167 -0.00021 -0.00019 -0.00041 1.92961 A47 1.80742 0.00145 0.00012 -0.00014 -0.00002 1.80740 A48 1.99740 0.00116 -0.00006 -0.00018 -0.00025 1.99716 A49 1.80992 -0.00029 0.00050 0.00012 0.00062 1.81055 A50 1.89160 -0.00061 -0.00004 0.00006 0.00002 1.89162 D1 -0.89064 -0.00032 0.00009 0.00061 0.00069 -0.88994 D2 -3.01982 -0.00167 -0.00021 0.00049 0.00028 -3.01954 D3 1.17588 -0.00407 -0.00014 0.00033 0.00020 1.17608 D4 2.29762 0.00025 0.00013 0.00039 0.00051 2.29814 D5 0.16844 -0.00110 -0.00017 0.00027 0.00010 0.16854 D6 -1.91905 -0.00350 -0.00010 0.00011 0.00002 -1.91903 D7 0.04731 -0.00173 -0.00003 -0.00069 -0.00072 0.04658 D8 -3.05503 -0.00115 -0.00030 -0.00055 -0.00084 -3.05587 D9 3.13874 -0.00234 -0.00008 -0.00045 -0.00052 3.13821 D10 0.03640 -0.00176 -0.00034 -0.00031 -0.00065 0.03575 D11 0.90537 0.00028 -0.00013 -0.00028 -0.00042 0.90495 D12 3.05618 -0.00116 -0.00024 -0.00033 -0.00056 3.05561 D13 -1.20624 -0.00077 -0.00008 0.00003 -0.00004 -1.20628 D14 3.04245 0.00165 0.00017 -0.00039 -0.00024 3.04222 D15 -1.08992 0.00021 0.00006 -0.00044 -0.00038 -1.09030 D16 0.93085 0.00060 0.00022 -0.00008 0.00014 0.93099 D17 -1.17953 0.00441 -0.00007 0.00022 0.00013 -1.17940 D18 0.97128 0.00297 -0.00017 0.00017 -0.00001 0.97127 D19 2.99205 0.00336 -0.00002 0.00053 0.00051 2.99256 D20 -0.99168 -0.00050 0.00017 0.00000 0.00017 -0.99151 D21 1.02568 -0.00089 0.00015 0.00003 0.00018 1.02586 D22 3.01078 -0.00008 0.00052 -0.00001 0.00051 3.01128 D23 1.08913 0.00030 0.00002 -0.00015 -0.00013 1.08900 D24 3.10649 -0.00009 0.00000 -0.00012 -0.00012 3.10638 D25 -1.19160 0.00072 0.00037 -0.00015 0.00021 -1.19139 D26 -3.10946 -0.00005 0.00002 0.00025 0.00027 -3.10919 D27 -1.09210 -0.00044 0.00000 0.00028 0.00028 -1.09182 D28 0.89299 0.00037 0.00037 0.00024 0.00061 0.89360 D29 -0.15128 0.00190 0.00009 -0.00007 0.00002 -0.15126 D30 1.99709 0.00089 0.00018 -0.00004 0.00014 1.99723 D31 -2.26668 0.00084 0.00024 -0.00030 -0.00006 -2.26674 D32 -2.30106 0.00168 0.00018 -0.00033 -0.00015 -2.30120 D33 -0.15269 0.00067 0.00028 -0.00030 -0.00002 -0.15272 D34 1.86673 0.00062 0.00033 -0.00055 -0.00023 1.86650 D35 1.94817 0.00129 0.00011 -0.00012 -0.00002 1.94815 D36 -2.18665 0.00027 0.00020 -0.00010 0.00010 -2.18655 D37 -0.16723 0.00022 0.00025 -0.00035 -0.00010 -0.16733 D38 -0.69407 -0.00116 -0.00006 0.00004 -0.00002 -0.69409 D39 2.94103 0.00035 0.00036 0.00036 0.00072 2.94175 D40 1.09633 0.00246 0.00009 0.00014 0.00024 1.09657 D41 -2.84205 -0.00123 -0.00018 0.00000 -0.00018 -2.84224 D42 0.79305 0.00028 0.00024 0.00032 0.00056 0.79361 D43 -1.05165 0.00239 -0.00003 0.00010 0.00007 -1.05158 D44 1.42416 -0.00119 -0.00018 0.00017 -0.00001 1.42414 D45 -1.22392 0.00032 0.00024 0.00048 0.00073 -1.22320 D46 -3.06863 0.00243 -0.00003 0.00027 0.00024 -3.06838 D47 0.79260 0.00114 0.00003 0.00029 0.00031 0.79292 D48 -2.38635 0.00059 0.00028 0.00016 0.00044 -2.38591 D49 -2.85206 -0.00040 -0.00037 -0.00003 -0.00040 -2.85245 D50 0.25218 -0.00095 -0.00012 -0.00015 -0.00027 0.25191 D51 -0.96324 -0.00212 0.00000 0.00035 0.00035 -0.96289 D52 2.14100 -0.00266 0.00025 0.00023 0.00048 2.14147 D53 -3.09836 -0.00092 0.00005 -0.00011 -0.00007 -3.09842 D54 -1.09810 -0.00055 -0.00001 0.00003 0.00003 -1.09807 D55 1.15533 -0.00011 -0.00012 -0.00026 -0.00039 1.15495 D56 -1.05056 -0.00010 -0.00001 -0.00018 -0.00019 -1.05075 D57 0.94970 0.00028 -0.00006 -0.00003 -0.00009 0.94960 D58 -3.08006 0.00071 -0.00018 -0.00032 -0.00051 -3.08057 D59 1.09259 -0.00047 0.00000 -0.00011 -0.00011 1.09248 D60 3.09285 -0.00009 -0.00006 0.00004 -0.00001 3.09284 D61 -0.93690 0.00034 -0.00017 -0.00026 -0.00043 -0.93733 D62 1.76949 0.00495 -0.00030 -0.00116 -0.00145 1.76803 D63 -0.13969 -0.00169 -0.00033 -0.00115 -0.00147 -0.14116 D64 -2.64234 0.00062 -0.00001 -0.00085 -0.00085 -2.64320 D65 0.00535 0.00032 -0.00004 0.00012 0.00007 0.00542 D66 -2.07313 0.00102 0.00016 0.00012 0.00028 -2.07286 D67 2.25244 -0.00001 -0.00048 0.00014 -0.00034 2.25210 D68 1.98446 0.00098 0.00015 0.00091 0.00105 1.98552 D69 -0.09402 0.00167 0.00034 0.00091 0.00125 -0.09276 D70 -2.05162 0.00065 -0.00029 0.00093 0.00063 -2.05099 D71 -1.90520 -0.00095 -0.00014 0.00058 0.00044 -1.90475 D72 2.29951 -0.00025 0.00006 0.00059 0.00064 2.30015 D73 0.34190 -0.00128 -0.00058 0.00060 0.00002 0.34192 D74 2.32845 0.00067 0.00034 0.00135 0.00169 2.33015 D75 -1.74770 0.00062 0.00025 0.00129 0.00153 -1.74617 D76 0.32440 0.00109 0.00017 0.00095 0.00112 0.32552 D77 -0.38728 0.00036 0.00008 -0.00036 -0.00028 -0.38756 D78 -2.38874 0.00039 0.00004 -0.00005 -0.00001 -2.38875 D79 1.66032 0.00045 0.00014 -0.00025 -0.00012 1.66020 D80 -1.83484 0.00262 -0.00012 -0.00074 -0.00087 -1.83571 D81 0.29617 -0.00114 -0.00024 -0.00031 -0.00055 0.29563 D82 2.38700 0.00064 -0.00004 -0.00052 -0.00057 2.38643 Item Value Threshold Converged? Maximum Force 0.000206 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.002458 0.001800 NO RMS Displacement 0.000416 0.001200 YES Predicted change in Energy=-7.690261D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.606218 -0.634728 1.479552 2 6 0 -0.833167 -1.195438 0.103236 3 6 0 -2.137597 -0.603124 -0.484622 4 6 0 -2.152534 0.939968 -0.405015 5 6 0 -0.997724 1.466590 0.408615 6 6 0 -0.663720 0.706685 1.603839 7 1 0 -0.368280 -1.320828 2.278603 8 1 0 -0.890158 -2.306366 0.128464 9 1 0 -2.273401 -0.935708 -1.527907 10 1 0 -2.138205 1.377139 -1.421155 11 1 0 -0.798986 2.527357 0.375912 12 1 0 -0.442838 1.237886 2.523593 13 6 0 0.571919 0.698852 -0.928096 14 8 0 1.798651 1.012013 -0.359254 15 6 0 2.319295 -0.185440 0.287564 16 6 0 0.346849 -0.788806 -0.832503 17 1 0 3.371955 -0.284838 -0.006685 18 1 0 2.119234 -0.112942 1.365167 19 8 0 1.601985 -1.289941 -0.283597 20 1 0 -3.105972 1.279108 0.049889 21 1 0 -2.994940 -1.012771 0.081981 22 1 0 0.363102 1.307059 -1.786937 23 1 0 0.263083 -1.304115 -1.811659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503379 0.000000 3 C 2.490803 1.548532 0.000000 4 C 2.902129 2.561056 1.545217 0.000000 5 C 2.390758 2.684535 2.526044 1.507617 0.000000 6 C 1.348385 2.428703 2.872209 2.511271 1.455189 7 H 1.079736 2.228018 3.358720 3.936569 3.415078 8 H 2.168048 1.112675 2.198411 3.523759 3.784871 9 H 3.451797 2.191429 1.103403 2.189442 3.338938 10 H 3.848207 3.262675 2.190557 1.106284 2.157952 11 H 3.354693 3.732925 3.511740 2.227497 1.079719 12 H 2.150209 3.454208 3.912913 3.404197 2.198485 13 C 2.993863 2.574150 3.038632 2.784671 2.199999 14 O 3.446209 3.466007 4.256575 3.952107 2.935299 15 C 3.190818 3.315432 4.542535 4.662989 3.707624 16 C 2.505530 1.559935 2.515546 3.068929 2.904318 17 H 4.261125 4.303990 5.539395 5.672636 4.725894 18 H 2.777307 3.388354 4.667185 4.742380 3.622892 19 O 2.900717 2.467496 3.807440 4.368484 3.851767 20 H 3.457669 3.360337 2.183174 1.109503 2.146752 21 H 2.793226 2.169580 1.106294 2.181743 3.200436 22 H 3.921743 3.356532 3.405631 2.893595 2.588000 23 H 3.469271 2.209163 2.831198 3.584657 3.767766 6 7 8 9 10 6 C 0.000000 7 H 2.157175 0.000000 8 H 3.362511 2.422135 0.000000 9 H 3.885404 4.274029 2.556488 0.000000 10 H 3.431356 4.909163 4.186544 2.319254 0.000000 11 H 2.200215 4.314426 4.840911 4.217968 2.519119 12 H 1.084855 2.571498 4.300984 4.948750 4.295893 13 C 2.817367 3.904613 3.505043 3.335777 2.836891 14 O 3.163894 4.134734 4.298744 4.662722 4.093872 15 C 3.380361 3.532194 3.850224 4.995168 5.023016 16 C 3.032080 3.236269 2.180971 2.714937 3.348631 17 H 4.456857 4.503906 4.719157 5.882839 5.926614 18 H 2.910942 2.912229 3.923899 5.323727 5.301861 19 O 3.561228 3.232300 2.722809 4.085634 4.732481 20 H 2.950767 4.384267 4.215641 2.843945 1.763563 21 H 3.272181 3.437934 2.470962 1.765869 2.950438 22 H 3.593351 4.895848 4.277413 3.471059 2.528882 23 H 4.070370 4.138737 2.469525 2.578758 3.620470 11 12 13 14 15 11 H 0.000000 12 H 2.530239 0.000000 13 C 2.631207 3.637918 0.000000 14 O 3.095877 3.658702 1.387993 0.000000 15 C 4.134097 3.828193 2.305023 1.457168 0.000000 16 C 3.710815 3.999309 1.507621 2.361068 2.347156 17 H 5.044955 4.824276 3.107547 2.069157 1.097522 18 H 4.057809 3.119440 2.883098 2.083728 1.098412 19 O 4.557563 4.295524 2.330604 2.311577 1.435507 20 H 2.643219 3.634996 3.849680 4.928901 5.624493 21 H 4.176257 4.188097 4.083183 5.222351 5.382177 22 H 2.741805 4.385771 1.072906 2.046004 3.218354 23 H 4.538022 5.074890 2.210869 3.135586 3.144230 16 17 18 19 20 16 C 0.000000 17 H 3.176039 0.000000 18 H 2.903084 1.865700 0.000000 19 O 1.458698 2.054192 2.090764 0.000000 20 H 4.120299 6.664283 5.565118 5.373647 0.000000 21 H 3.471886 6.408985 5.348929 4.619760 2.294791 22 H 2.303011 3.841435 3.877649 3.246424 3.925454 23 H 1.109643 3.736568 3.867353 2.031707 4.635616 21 22 23 21 H 0.000000 22 H 4.488976 0.000000 23 H 3.779612 2.613206 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 0.547796 0.514950 1.500026 2 6 0 0.620618 1.276578 0.205898 3 6 0 1.953064 0.946449 -0.510728 4 6 0 2.168663 -0.577751 -0.645003 5 6 0 1.139820 -1.356314 0.134888 6 6 0 0.782522 -0.811303 1.435994 7 1 0 0.271793 1.052271 2.394978 8 1 0 0.537313 2.372148 0.381483 9 1 0 1.984144 1.428121 -1.502959 10 1 0 2.150523 -0.875854 -1.710212 11 1 0 1.075958 -2.420607 -0.035395 12 1 0 0.685213 -1.483265 2.282108 13 6 0 -0.590262 -0.637008 -1.018114 14 8 0 -1.731793 -1.183421 -0.448144 15 6 0 -2.361635 -0.161686 0.378109 16 6 0 -0.550908 0.841892 -0.727896 17 1 0 -3.433804 -0.166373 0.143618 18 1 0 -2.091205 -0.347421 1.426383 19 8 0 -1.825237 1.094163 -0.064386 20 1 0 3.182472 -0.842906 -0.280474 21 1 0 2.783087 1.389306 0.071359 22 1 0 -0.356499 -1.093875 -1.960321 23 1 0 -0.590825 1.487678 -1.629380 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9742131 1.0891344 1.0078323 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.0194396022 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_Minimise_pm6_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000346 -0.000057 0.000082 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.435544761050E-01 A.U. after 9 cycles NFock= 8 Conv=0.33D-08 -V/T= 0.9988 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 -0.000020022 0.000021450 -0.000028732 2 6 0.000001502 0.000010082 -0.000029274 3 6 0.000002551 -0.000050780 -0.000005463 4 6 0.000034812 0.000005612 -0.000011366 5 6 0.043980476 -0.021504795 -0.037513011 6 6 0.000022027 -0.000031285 0.000038441 7 1 0.000011462 -0.000016174 0.000029140 8 1 -0.000010605 0.000025932 0.000014354 9 1 -0.000000448 -0.000003936 0.000011464 10 1 -0.000001616 0.000002330 -0.000002630 11 1 -0.000014917 -0.000008093 -0.000004897 12 1 0.000002767 -0.000000757 0.000000574 13 6 -0.043978150 0.021539531 0.037542499 14 8 0.000046246 -0.000056900 -0.000066586 15 6 0.000012608 0.000039486 -0.000008245 16 6 -0.000069621 0.000032145 0.000032970 17 1 -0.000019056 0.000011082 0.000007390 18 1 -0.000011553 -0.000017533 0.000005965 19 8 0.000018088 -0.000020092 -0.000003122 20 1 -0.000034852 0.000015009 0.000017044 21 1 0.000013181 -0.000005802 -0.000014350 22 1 0.000001877 0.000011485 -0.000001284 23 1 0.000013240 0.000002004 -0.000010881 ------------------------------------------------------------------- Cartesian Forces: Max 0.043980476 RMS 0.010502911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.052947413 RMS 0.004560109 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 DE= -8.75D-07 DEPred=-7.69D-07 R= 1.14D+00 Trust test= 1.14D+00 RLast= 5.56D-03 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00359 0.00408 0.01241 0.01424 0.01575 Eigenvalues --- 0.01791 0.01893 0.02464 0.02859 0.03025 Eigenvalues --- 0.03417 0.03548 0.04497 0.04686 0.04758 Eigenvalues --- 0.05001 0.05294 0.05936 0.06544 0.06930 Eigenvalues --- 0.07425 0.07833 0.08084 0.08186 0.08367 Eigenvalues --- 0.08856 0.09228 0.10151 0.10232 0.11405 Eigenvalues --- 0.11560 0.12192 0.12497 0.15834 0.15989 Eigenvalues --- 0.16048 0.19094 0.20468 0.23685 0.24668 Eigenvalues --- 0.26021 0.26922 0.27911 0.29544 0.33565 Eigenvalues --- 0.33714 0.33794 0.33959 0.34027 0.34131 Eigenvalues --- 0.34197 0.34339 0.34442 0.35035 0.35138 Eigenvalues --- 0.35899 0.38274 0.38671 0.41347 0.43688 Eigenvalues --- 0.46803 0.567981000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.03301013D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.23206 -0.19249 -0.06754 0.02971 -0.00173 Iteration 1 RMS(Cart)= 0.00025880 RMS(Int)= 0.00000171 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000171 Iteration 1 RMS(Cart)= 0.00000100 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84097 -0.00220 -0.00008 0.00007 -0.00001 2.84097 R2 2.54808 -0.00198 0.00002 -0.00008 -0.00006 2.54802 R3 2.04041 0.00003 0.00009 0.00006 0.00015 2.04055 R4 2.92630 -0.00194 -0.00003 -0.00016 -0.00018 2.92612 R5 2.10265 -0.00003 0.00004 -0.00011 -0.00007 2.10258 R6 2.94785 -0.00708 -0.00003 -0.00004 -0.00006 2.94779 R7 2.92004 -0.00162 0.00000 0.00006 0.00007 2.92010 R8 2.08513 -0.00001 -0.00001 -0.00004 -0.00005 2.08508 R9 2.09059 -0.00002 0.00001 -0.00005 -0.00004 2.09055 R10 2.84898 0.00017 -0.00002 0.00002 -0.00001 2.84898 R11 2.09057 0.00000 -0.00002 0.00002 0.00000 2.09057 R12 2.09666 0.00004 0.00002 0.00010 0.00012 2.09677 R13 2.74991 0.00030 -0.00002 0.00010 0.00008 2.74999 R14 2.04037 -0.00001 -0.00001 -0.00004 -0.00004 2.04033 R15 4.15740 -0.05295 0.00000 0.00000 0.00000 4.15740 R16 2.05008 0.00000 -0.00004 0.00001 -0.00003 2.05005 R17 2.62293 0.00034 -0.00005 0.00003 -0.00003 2.62290 R18 2.84899 0.00173 -0.00002 0.00005 0.00003 2.84902 R19 2.02750 0.00001 0.00003 0.00004 0.00007 2.02756 R20 2.75365 0.00005 -0.00008 0.00000 -0.00008 2.75357 R21 2.07402 -0.00002 -0.00008 -0.00002 -0.00010 2.07392 R22 2.07570 0.00001 -0.00001 0.00004 0.00004 2.07573 R23 2.71271 0.00015 0.00001 0.00000 0.00001 2.71272 R24 2.75654 -0.00049 -0.00001 0.00009 0.00008 2.75662 R25 2.09692 0.00001 -0.00011 0.00008 -0.00003 2.09689 A1 2.03642 -0.00232 0.00010 -0.00004 0.00007 2.03649 A2 2.06436 0.00128 -0.00005 0.00007 0.00002 2.06438 A3 2.18136 0.00101 -0.00006 -0.00004 -0.00010 2.18127 A4 1.90926 0.00407 0.00006 0.00009 0.00014 1.90941 A5 1.93837 -0.00067 -0.00009 -0.00004 -0.00013 1.93825 A6 1.91531 -0.00377 -0.00011 0.00011 0.00000 1.91532 A7 1.92555 -0.00078 0.00011 -0.00013 -0.00002 1.92553 A8 1.88576 -0.00322 -0.00013 -0.00001 -0.00014 1.88562 A9 1.88874 0.00423 0.00016 -0.00002 0.00014 1.88887 A10 1.95041 -0.00241 -0.00010 -0.00006 -0.00016 1.95025 A11 1.92551 0.00198 0.00007 -0.00004 0.00003 1.92554 A12 1.89309 -0.00051 0.00009 -0.00006 0.00003 1.89312 A13 1.92679 -0.00091 -0.00003 0.00007 0.00004 1.92684 A14 1.91336 0.00236 -0.00003 0.00012 0.00009 1.91345 A15 1.85174 -0.00038 0.00000 -0.00003 -0.00003 1.85171 A16 1.94897 0.00026 0.00017 -0.00004 0.00014 1.94911 A17 1.92536 0.00060 -0.00002 0.00000 -0.00001 1.92535 A18 1.91206 -0.00075 -0.00009 0.00007 -0.00002 1.91204 A19 1.92596 -0.00127 0.00000 -0.00003 -0.00003 1.92593 A20 1.90731 0.00112 -0.00006 0.00001 -0.00005 1.90725 A21 1.84101 0.00004 -0.00002 -0.00001 -0.00003 1.84098 A22 2.02269 -0.00001 -0.00006 0.00005 -0.00001 2.02268 A23 2.05762 -0.00035 0.00001 -0.00012 -0.00011 2.05751 A24 1.66765 0.00176 0.00002 0.00007 0.00009 1.66774 A25 2.08940 -0.00033 0.00000 0.00001 0.00002 2.08941 A26 1.72446 0.00237 -0.00008 0.00003 -0.00005 1.72440 A27 1.76514 -0.00262 0.00014 0.00002 0.00017 1.76530 A28 2.04158 0.00012 -0.00003 -0.00008 -0.00010 2.04148 A29 2.16106 0.00000 0.00004 0.00002 0.00006 2.16112 A30 2.07989 -0.00014 -0.00001 0.00006 0.00005 2.07994 A31 1.87846 -0.00183 0.00032 0.00055 0.00087 1.87933 A32 1.77145 0.00734 -0.00012 -0.00006 -0.00018 1.77127 A33 1.72104 -0.00335 0.00004 -0.00012 -0.00008 1.72096 A34 1.90561 -0.00196 -0.00001 -0.00007 -0.00008 1.90552 A35 1.95215 0.00109 -0.00009 -0.00007 -0.00016 1.95199 A36 2.19084 -0.00084 -0.00004 -0.00007 -0.00011 2.19073 A37 1.88841 0.00099 0.00000 0.00000 0.00000 1.88841 A38 1.87351 0.00013 -0.00018 0.00002 -0.00016 1.87335 A39 1.89248 -0.00020 0.00013 0.00012 0.00025 1.89273 A40 1.85160 0.00016 -0.00003 -0.00006 -0.00009 1.85151 A41 2.03051 0.00001 0.00002 -0.00001 0.00001 2.03052 A42 1.87854 -0.00053 0.00020 0.00000 0.00020 1.87875 A43 1.92849 0.00044 -0.00015 -0.00008 -0.00023 1.92826 A44 1.99126 -0.00410 0.00021 -0.00003 0.00019 1.99145 A45 1.91305 0.00041 -0.00008 -0.00002 -0.00010 1.91295 A46 1.92961 0.00171 -0.00018 0.00020 0.00002 1.92963 A47 1.80740 0.00147 -0.00001 0.00002 0.00001 1.80742 A48 1.99716 0.00116 -0.00007 -0.00008 -0.00015 1.99700 A49 1.81055 -0.00032 0.00014 -0.00013 0.00001 1.81056 A50 1.89162 -0.00063 -0.00004 -0.00004 -0.00008 1.89154 D1 -0.88994 -0.00036 0.00006 -0.00015 -0.00009 -0.89003 D2 -3.01954 -0.00168 -0.00006 -0.00002 -0.00008 -3.01962 D3 1.17608 -0.00408 -0.00013 -0.00005 -0.00017 1.17591 D4 2.29814 0.00023 0.00023 -0.00009 0.00014 2.29828 D5 0.16854 -0.00109 0.00012 0.00003 0.00015 0.16869 D6 -1.91903 -0.00349 0.00004 0.00001 0.00006 -1.91897 D7 0.04658 -0.00170 -0.00002 0.00010 0.00008 0.04666 D8 -3.05587 -0.00112 0.00003 -0.00003 -0.00001 -3.05588 D9 3.13821 -0.00234 -0.00021 0.00004 -0.00017 3.13804 D10 0.03575 -0.00176 -0.00016 -0.00009 -0.00025 0.03550 D11 0.90495 0.00031 -0.00014 0.00002 -0.00012 0.90483 D12 3.05561 -0.00112 -0.00019 0.00004 -0.00015 3.05546 D13 -1.20628 -0.00077 -0.00010 -0.00006 -0.00015 -1.20644 D14 3.04222 0.00167 -0.00013 -0.00005 -0.00019 3.04203 D15 -1.09030 0.00023 -0.00019 -0.00004 -0.00023 -1.09053 D16 0.93099 0.00058 -0.00010 -0.00013 -0.00023 0.93076 D17 -1.17940 0.00442 0.00004 -0.00015 -0.00012 -1.17952 D18 0.97127 0.00298 -0.00002 -0.00013 -0.00016 0.97111 D19 2.99256 0.00333 0.00007 -0.00023 -0.00016 2.99240 D20 -0.99151 -0.00053 0.00030 0.00006 0.00036 -0.99115 D21 1.02586 -0.00091 0.00036 0.00007 0.00043 1.02629 D22 3.01128 -0.00011 0.00038 0.00002 0.00040 3.01168 D23 1.08900 0.00032 0.00023 0.00023 0.00046 1.08946 D24 3.10638 -0.00006 0.00029 0.00023 0.00052 3.10690 D25 -1.19139 0.00073 0.00031 0.00018 0.00049 -1.19090 D26 -3.10919 -0.00006 0.00037 0.00006 0.00043 -3.10876 D27 -1.09182 -0.00044 0.00043 0.00006 0.00049 -1.09132 D28 0.89360 0.00036 0.00045 0.00001 0.00046 0.89407 D29 -0.15126 0.00190 0.00005 0.00010 0.00014 -0.15112 D30 1.99723 0.00088 0.00016 0.00003 0.00019 1.99742 D31 -2.26674 0.00083 0.00007 0.00006 0.00013 -2.26661 D32 -2.30120 0.00170 0.00005 0.00014 0.00019 -2.30101 D33 -0.15272 0.00068 0.00016 0.00008 0.00024 -0.15248 D34 1.86650 0.00063 0.00007 0.00011 0.00018 1.86668 D35 1.94815 0.00128 0.00008 0.00006 0.00014 1.94829 D36 -2.18655 0.00027 0.00019 0.00000 0.00019 -2.18636 D37 -0.16733 0.00022 0.00010 0.00003 0.00013 -0.16720 D38 -0.69409 -0.00116 0.00007 -0.00011 -0.00005 -0.69414 D39 2.94175 0.00032 0.00016 0.00000 0.00016 2.94191 D40 1.09657 0.00243 -0.00003 -0.00003 -0.00006 1.09651 D41 -2.84224 -0.00121 -0.00004 -0.00007 -0.00010 -2.84234 D42 0.79361 0.00028 0.00005 0.00005 0.00010 0.79371 D43 -1.05158 0.00239 -0.00013 0.00001 -0.00012 -1.05169 D44 1.42414 -0.00118 0.00003 -0.00005 -0.00002 1.42413 D45 -1.22320 0.00031 0.00012 0.00007 0.00019 -1.22301 D46 -3.06838 0.00241 -0.00006 0.00003 -0.00003 -3.06841 D47 0.79292 0.00113 -0.00012 -0.00001 -0.00014 0.79278 D48 -2.38591 0.00058 -0.00017 0.00011 -0.00006 -2.38596 D49 -2.85245 -0.00039 -0.00021 -0.00017 -0.00038 -2.85284 D50 0.25191 -0.00094 -0.00026 -0.00005 -0.00030 0.25160 D51 -0.96289 -0.00211 -0.00009 -0.00012 -0.00021 -0.96310 D52 2.14147 -0.00267 -0.00014 0.00000 -0.00013 2.14134 D53 -3.09842 -0.00095 0.00023 -0.00002 0.00021 -3.09821 D54 -1.09807 -0.00055 0.00028 0.00008 0.00036 -1.09771 D55 1.15495 -0.00011 0.00021 -0.00007 0.00014 1.15509 D56 -1.05075 -0.00011 0.00016 0.00005 0.00021 -1.05054 D57 0.94960 0.00028 0.00021 0.00015 0.00036 0.94997 D58 -3.08057 0.00072 0.00014 0.00000 0.00014 -3.08042 D59 1.09248 -0.00049 0.00018 0.00008 0.00027 1.09275 D60 3.09284 -0.00009 0.00023 0.00018 0.00041 3.09325 D61 -0.93733 0.00035 0.00017 0.00003 0.00020 -0.93713 D62 1.76803 0.00500 -0.00016 -0.00051 -0.00067 1.76736 D63 -0.14116 -0.00169 -0.00017 -0.00067 -0.00084 -0.14200 D64 -2.64320 0.00062 0.00001 -0.00040 -0.00039 -2.64359 D65 0.00542 0.00032 -0.00025 -0.00012 -0.00037 0.00505 D66 -2.07286 0.00102 -0.00025 -0.00010 -0.00035 -2.07321 D67 2.25210 0.00002 -0.00037 0.00007 -0.00031 2.25180 D68 1.98552 0.00096 0.00005 0.00044 0.00049 1.98601 D69 -0.09276 0.00167 0.00005 0.00046 0.00050 -0.09226 D70 -2.05099 0.00066 -0.00008 0.00063 0.00055 -2.05044 D71 -1.90475 -0.00096 -0.00018 0.00012 -0.00006 -1.90481 D72 2.30015 -0.00026 -0.00019 0.00014 -0.00004 2.30011 D73 0.34192 -0.00127 -0.00031 0.00031 0.00001 0.34193 D74 2.33015 0.00063 0.00036 0.00061 0.00097 2.33112 D75 -1.74617 0.00060 0.00035 0.00069 0.00104 -1.74513 D76 0.32552 0.00110 0.00023 0.00063 0.00085 0.32637 D77 -0.38756 0.00035 -0.00019 -0.00031 -0.00050 -0.38807 D78 -2.38875 0.00037 -0.00006 -0.00031 -0.00037 -2.38913 D79 1.66020 0.00044 -0.00013 -0.00024 -0.00038 1.65983 D80 -1.83571 0.00265 -0.00011 -0.00004 -0.00016 -1.83586 D81 0.29563 -0.00113 0.00009 -0.00007 0.00002 0.29565 D82 2.38643 0.00064 0.00006 -0.00020 -0.00014 2.38629 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001136 0.001800 YES RMS Displacement 0.000259 0.001200 YES Predicted change in Energy=-7.400759D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5034 -DE/DX = -0.0022 ! ! R2 R(1,6) 1.3484 -DE/DX = -0.002 ! ! R3 R(1,7) 1.0797 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5485 -DE/DX = -0.0019 ! ! R5 R(2,8) 1.1127 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5599 -DE/DX = -0.0071 ! ! R7 R(3,4) 1.5452 -DE/DX = -0.0016 ! ! R8 R(3,9) 1.1034 -DE/DX = 0.0 ! ! R9 R(3,21) 1.1063 -DE/DX = 0.0 ! ! R10 R(4,5) 1.5076 -DE/DX = 0.0002 ! ! R11 R(4,10) 1.1063 -DE/DX = 0.0 ! ! R12 R(4,20) 1.1095 -DE/DX = 0.0 ! ! R13 R(5,6) 1.4552 -DE/DX = 0.0003 ! ! R14 R(5,11) 1.0797 -DE/DX = 0.0 ! ! R15 R(5,13) 2.2 -DE/DX = -0.0529 ! ! R16 R(6,12) 1.0849 -DE/DX = 0.0 ! ! R17 R(13,14) 1.388 -DE/DX = 0.0003 ! ! R18 R(13,16) 1.5076 -DE/DX = 0.0017 ! ! R19 R(13,22) 1.0729 -DE/DX = 0.0 ! ! R20 R(14,15) 1.4572 -DE/DX = 0.0 ! ! R21 R(15,17) 1.0975 -DE/DX = 0.0 ! ! R22 R(15,18) 1.0984 -DE/DX = 0.0 ! ! R23 R(15,19) 1.4355 -DE/DX = 0.0002 ! ! R24 R(16,19) 1.4587 -DE/DX = -0.0005 ! ! R25 R(16,23) 1.1096 -DE/DX = 0.0 ! ! A1 A(2,1,6) 116.6785 -DE/DX = -0.0023 ! ! A2 A(2,1,7) 118.2791 -DE/DX = 0.0013 ! ! A3 A(6,1,7) 124.9829 -DE/DX = 0.001 ! ! A4 A(1,2,3) 109.3927 -DE/DX = 0.0041 ! ! A5 A(1,2,8) 111.0606 -DE/DX = -0.0007 ! ! A6 A(1,2,16) 109.7394 -DE/DX = -0.0038 ! ! A7 A(3,2,8) 110.326 -DE/DX = -0.0008 ! ! A8 A(3,2,16) 108.0461 -DE/DX = -0.0032 ! ! A9 A(8,2,16) 108.2166 -DE/DX = 0.0042 ! ! A10 A(2,3,4) 111.7501 -DE/DX = -0.0024 ! ! A11 A(2,3,9) 110.3237 -DE/DX = 0.002 ! ! A12 A(2,3,21) 108.466 -DE/DX = -0.0005 ! ! A13 A(4,3,9) 110.3971 -DE/DX = -0.0009 ! ! A14 A(4,3,21) 109.6273 -DE/DX = 0.0024 ! ! A15 A(9,3,21) 106.0971 -DE/DX = -0.0004 ! ! A16 A(3,4,5) 111.6679 -DE/DX = 0.0003 ! ! A17 A(3,4,10) 110.315 -DE/DX = 0.0006 ! ! A18 A(3,4,20) 109.5529 -DE/DX = -0.0007 ! ! A19 A(5,4,10) 110.3496 -DE/DX = -0.0013 ! ! A20 A(5,4,20) 109.2806 -DE/DX = 0.0011 ! ! A21 A(10,4,20) 105.4821 -DE/DX = 0.0 ! ! A22 A(4,5,6) 115.8917 -DE/DX = 0.0 ! ! A23 A(4,5,11) 117.893 -DE/DX = -0.0004 ! ! A24 A(4,5,13) 95.5494 -DE/DX = 0.0018 ! ! A25 A(6,5,11) 119.7137 -DE/DX = -0.0003 ! ! A26 A(6,5,13) 98.804 -DE/DX = 0.0024 ! ! A27 A(11,5,13) 101.1348 -DE/DX = -0.0026 ! ! A28 A(1,6,5) 116.9738 -DE/DX = 0.0001 ! ! A29 A(1,6,12) 123.8199 -DE/DX = 0.0 ! ! A30 A(5,6,12) 119.1691 -DE/DX = -0.0001 ! ! A31 A(5,13,14) 107.6279 -DE/DX = -0.0018 ! ! A32 A(5,13,16) 101.4968 -DE/DX = 0.0073 ! ! A33 A(5,13,22) 98.6085 -DE/DX = -0.0034 ! ! A34 A(14,13,16) 109.1832 -DE/DX = -0.002 ! ! A35 A(14,13,22) 111.8499 -DE/DX = 0.0011 ! ! A36 A(16,13,22) 125.526 -DE/DX = -0.0008 ! ! A37 A(13,14,15) 108.1978 -DE/DX = 0.001 ! ! A38 A(14,15,17) 107.3441 -DE/DX = 0.0001 ! ! A39 A(14,15,18) 108.431 -DE/DX = -0.0002 ! ! A40 A(14,15,19) 106.0888 -DE/DX = 0.0002 ! ! A41 A(17,15,18) 116.3398 -DE/DX = 0.0 ! ! A42 A(17,15,19) 107.6325 -DE/DX = -0.0005 ! ! A43 A(18,15,19) 110.4944 -DE/DX = 0.0004 ! ! A44 A(2,16,13) 114.0909 -DE/DX = -0.0041 ! ! A45 A(2,16,19) 109.6096 -DE/DX = 0.0004 ! ! A46 A(2,16,23) 110.5583 -DE/DX = 0.0017 ! ! A47 A(13,16,19) 103.5566 -DE/DX = 0.0015 ! ! A48 A(13,16,23) 114.4288 -DE/DX = 0.0012 ! ! A49 A(19,16,23) 103.7368 -DE/DX = -0.0003 ! ! A50 A(15,19,16) 108.3819 -DE/DX = -0.0006 ! ! D1 D(6,1,2,3) -50.9899 -DE/DX = -0.0004 ! ! D2 D(6,1,2,8) -173.0067 -DE/DX = -0.0017 ! ! D3 D(6,1,2,16) 67.3845 -DE/DX = -0.0041 ! ! D4 D(7,1,2,3) 131.6734 -DE/DX = 0.0002 ! ! D5 D(7,1,2,8) 9.6567 -DE/DX = -0.0011 ! ! D6 D(7,1,2,16) -109.9522 -DE/DX = -0.0035 ! ! D7 D(2,1,6,5) 2.6691 -DE/DX = -0.0017 ! ! D8 D(2,1,6,12) -175.0887 -DE/DX = -0.0011 ! ! D9 D(7,1,6,5) 179.8062 -DE/DX = -0.0023 ! ! D10 D(7,1,6,12) 2.0484 -DE/DX = -0.0018 ! ! D11 D(1,2,3,4) 51.8495 -DE/DX = 0.0003 ! ! D12 D(1,2,3,9) 175.0738 -DE/DX = -0.0011 ! ! D13 D(1,2,3,21) -69.115 -DE/DX = -0.0008 ! ! D14 D(8,2,3,4) 174.3063 -DE/DX = 0.0017 ! ! D15 D(8,2,3,9) -62.4695 -DE/DX = 0.0002 ! ! D16 D(8,2,3,21) 53.3418 -DE/DX = 0.0006 ! ! D17 D(16,2,3,4) -67.5747 -DE/DX = 0.0044 ! ! D18 D(16,2,3,9) 55.6496 -DE/DX = 0.003 ! ! D19 D(16,2,3,21) 171.4608 -DE/DX = 0.0033 ! ! D20 D(1,2,16,13) -56.8094 -DE/DX = -0.0005 ! ! D21 D(1,2,16,19) 58.7775 -DE/DX = -0.0009 ! ! D22 D(1,2,16,23) 172.5337 -DE/DX = -0.0001 ! ! D23 D(3,2,16,13) 62.3953 -DE/DX = 0.0003 ! ! D24 D(3,2,16,19) 177.9822 -DE/DX = -0.0001 ! ! D25 D(3,2,16,23) -68.2615 -DE/DX = 0.0007 ! ! D26 D(8,2,16,13) -178.1434 -DE/DX = -0.0001 ! ! D27 D(8,2,16,19) -62.5565 -DE/DX = -0.0004 ! ! D28 D(8,2,16,23) 51.1997 -DE/DX = 0.0004 ! ! D29 D(2,3,4,5) -8.6665 -DE/DX = 0.0019 ! ! D30 D(2,3,4,10) 114.4327 -DE/DX = 0.0009 ! ! D31 D(2,3,4,20) -129.8746 -DE/DX = 0.0008 ! ! D32 D(9,3,4,5) -131.8492 -DE/DX = 0.0017 ! ! D33 D(9,3,4,10) -8.75 -DE/DX = 0.0007 ! ! D34 D(9,3,4,20) 106.9428 -DE/DX = 0.0006 ! ! D35 D(21,3,4,5) 111.6208 -DE/DX = 0.0013 ! ! D36 D(21,3,4,10) -125.2801 -DE/DX = 0.0003 ! ! D37 D(21,3,4,20) -9.5873 -DE/DX = 0.0002 ! ! D38 D(3,4,5,6) -39.7685 -DE/DX = -0.0012 ! ! D39 D(3,4,5,11) 168.55 -DE/DX = 0.0003 ! ! D40 D(3,4,5,13) 62.8286 -DE/DX = 0.0024 ! ! D41 D(10,4,5,6) -162.8481 -DE/DX = -0.0012 ! ! D42 D(10,4,5,11) 45.4705 -DE/DX = 0.0003 ! ! D43 D(10,4,5,13) -60.2509 -DE/DX = 0.0024 ! ! D44 D(20,4,5,6) 81.5975 -DE/DX = -0.0012 ! ! D45 D(20,4,5,11) -70.0839 -DE/DX = 0.0003 ! ! D46 D(20,4,5,13) -175.8054 -DE/DX = 0.0024 ! ! D47 D(4,5,6,1) 45.4308 -DE/DX = 0.0011 ! ! D48 D(4,5,6,12) -136.7025 -DE/DX = 0.0006 ! ! D49 D(11,5,6,1) -163.4335 -DE/DX = -0.0004 ! ! D50 D(11,5,6,12) 14.4333 -DE/DX = -0.0009 ! ! D51 D(13,5,6,1) -55.1694 -DE/DX = -0.0021 ! ! D52 D(13,5,6,12) 122.6974 -DE/DX = -0.0027 ! ! D53 D(4,5,13,14) -177.5266 -DE/DX = -0.0009 ! ! D54 D(4,5,13,16) -62.9148 -DE/DX = -0.0006 ! ! D55 D(4,5,13,22) 66.1736 -DE/DX = -0.0001 ! ! D56 D(6,5,13,14) -60.2036 -DE/DX = -0.0001 ! ! D57 D(6,5,13,16) 54.4083 -DE/DX = 0.0003 ! ! D58 D(6,5,13,22) -176.5034 -DE/DX = 0.0007 ! ! D59 D(11,5,13,14) 62.5947 -DE/DX = -0.0005 ! ! D60 D(11,5,13,16) 177.2066 -DE/DX = -0.0001 ! ! D61 D(11,5,13,22) -53.7051 -DE/DX = 0.0004 ! ! D62 D(5,13,14,15) 101.3009 -DE/DX = 0.005 ! ! D63 D(16,13,14,15) -8.088 -DE/DX = -0.0017 ! ! D64 D(22,13,14,15) -151.4439 -DE/DX = 0.0006 ! ! D65 D(5,13,16,2) 0.3107 -DE/DX = 0.0003 ! ! D66 D(5,13,16,19) -118.766 -DE/DX = 0.001 ! ! D67 D(5,13,16,23) 129.0359 -DE/DX = 0.0 ! ! D68 D(14,13,16,2) 113.7617 -DE/DX = 0.001 ! ! D69 D(14,13,16,19) -5.315 -DE/DX = 0.0017 ! ! D70 D(14,13,16,23) -117.5131 -DE/DX = 0.0007 ! ! D71 D(22,13,16,2) -109.1344 -DE/DX = -0.001 ! ! D72 D(22,13,16,19) 131.7889 -DE/DX = -0.0003 ! ! D73 D(22,13,16,23) 19.5908 -DE/DX = -0.0013 ! ! D74 D(13,14,15,17) 133.5076 -DE/DX = 0.0006 ! ! D75 D(13,14,15,18) -100.0481 -DE/DX = 0.0006 ! ! D76 D(13,14,15,19) 18.6508 -DE/DX = 0.0011 ! ! D77 D(14,15,19,16) -22.2058 -DE/DX = 0.0004 ! ! D78 D(17,15,19,16) -136.8656 -DE/DX = 0.0004 ! ! D79 D(18,15,19,16) 95.1225 -DE/DX = 0.0004 ! ! D80 D(2,16,19,15) -105.1782 -DE/DX = 0.0026 ! ! D81 D(13,16,19,15) 16.9382 -DE/DX = -0.0011 ! ! D82 D(23,16,19,15) 136.7323 -DE/DX = 0.0006 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.606218 -0.634728 1.479552 2 6 0 -0.833167 -1.195438 0.103236 3 6 0 -2.137597 -0.603124 -0.484622 4 6 0 -2.152534 0.939968 -0.405015 5 6 0 -0.997724 1.466590 0.408615 6 6 0 -0.663720 0.706685 1.603839 7 1 0 -0.368280 -1.320828 2.278603 8 1 0 -0.890158 -2.306366 0.128464 9 1 0 -2.273401 -0.935708 -1.527907 10 1 0 -2.138205 1.377139 -1.421155 11 1 0 -0.798986 2.527357 0.375912 12 1 0 -0.442838 1.237886 2.523593 13 6 0 0.571919 0.698852 -0.928096 14 8 0 1.798651 1.012013 -0.359254 15 6 0 2.319295 -0.185440 0.287564 16 6 0 0.346849 -0.788806 -0.832503 17 1 0 3.371955 -0.284838 -0.006685 18 1 0 2.119234 -0.112942 1.365167 19 8 0 1.601985 -1.289941 -0.283597 20 1 0 -3.105972 1.279108 0.049889 21 1 0 -2.994940 -1.012771 0.081981 22 1 0 0.363102 1.307059 -1.786937 23 1 0 0.263083 -1.304115 -1.811659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503379 0.000000 3 C 2.490803 1.548532 0.000000 4 C 2.902129 2.561056 1.545217 0.000000 5 C 2.390758 2.684535 2.526044 1.507617 0.000000 6 C 1.348385 2.428703 2.872209 2.511271 1.455189 7 H 1.079736 2.228018 3.358720 3.936569 3.415078 8 H 2.168048 1.112675 2.198411 3.523759 3.784871 9 H 3.451797 2.191429 1.103403 2.189442 3.338938 10 H 3.848207 3.262675 2.190557 1.106284 2.157952 11 H 3.354693 3.732925 3.511740 2.227497 1.079719 12 H 2.150209 3.454208 3.912913 3.404197 2.198485 13 C 2.993863 2.574150 3.038632 2.784671 2.199999 14 O 3.446209 3.466007 4.256575 3.952107 2.935299 15 C 3.190818 3.315432 4.542535 4.662989 3.707624 16 C 2.505530 1.559935 2.515546 3.068929 2.904318 17 H 4.261125 4.303990 5.539395 5.672636 4.725894 18 H 2.777307 3.388354 4.667185 4.742380 3.622892 19 O 2.900717 2.467496 3.807440 4.368484 3.851767 20 H 3.457669 3.360337 2.183174 1.109503 2.146752 21 H 2.793226 2.169580 1.106294 2.181743 3.200436 22 H 3.921743 3.356532 3.405631 2.893595 2.588000 23 H 3.469271 2.209163 2.831198 3.584657 3.767766 6 7 8 9 10 6 C 0.000000 7 H 2.157175 0.000000 8 H 3.362511 2.422135 0.000000 9 H 3.885404 4.274029 2.556488 0.000000 10 H 3.431356 4.909163 4.186544 2.319254 0.000000 11 H 2.200215 4.314426 4.840911 4.217968 2.519119 12 H 1.084855 2.571498 4.300984 4.948750 4.295893 13 C 2.817367 3.904613 3.505043 3.335777 2.836891 14 O 3.163894 4.134734 4.298744 4.662722 4.093872 15 C 3.380361 3.532194 3.850224 4.995168 5.023016 16 C 3.032080 3.236269 2.180971 2.714937 3.348631 17 H 4.456857 4.503906 4.719157 5.882839 5.926614 18 H 2.910942 2.912229 3.923899 5.323727 5.301861 19 O 3.561228 3.232300 2.722809 4.085634 4.732481 20 H 2.950767 4.384267 4.215641 2.843945 1.763563 21 H 3.272181 3.437934 2.470962 1.765869 2.950438 22 H 3.593351 4.895848 4.277413 3.471059 2.528882 23 H 4.070370 4.138737 2.469525 2.578758 3.620470 11 12 13 14 15 11 H 0.000000 12 H 2.530239 0.000000 13 C 2.631207 3.637918 0.000000 14 O 3.095877 3.658702 1.387993 0.000000 15 C 4.134097 3.828193 2.305023 1.457168 0.000000 16 C 3.710815 3.999309 1.507621 2.361068 2.347156 17 H 5.044955 4.824276 3.107547 2.069157 1.097522 18 H 4.057809 3.119440 2.883098 2.083728 1.098412 19 O 4.557563 4.295524 2.330604 2.311577 1.435507 20 H 2.643219 3.634996 3.849680 4.928901 5.624493 21 H 4.176257 4.188097 4.083183 5.222351 5.382177 22 H 2.741805 4.385771 1.072906 2.046004 3.218354 23 H 4.538022 5.074890 2.210869 3.135586 3.144230 16 17 18 19 20 16 C 0.000000 17 H 3.176039 0.000000 18 H 2.903084 1.865700 0.000000 19 O 1.458698 2.054192 2.090764 0.000000 20 H 4.120299 6.664283 5.565118 5.373647 0.000000 21 H 3.471886 6.408985 5.348929 4.619760 2.294791 22 H 2.303011 3.841435 3.877649 3.246424 3.925454 23 H 1.109643 3.736568 3.867353 2.031707 4.635616 21 22 23 21 H 0.000000 22 H 4.488976 0.000000 23 H 3.779612 2.613206 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 0.547796 0.514950 1.500026 2 6 0 0.620618 1.276578 0.205898 3 6 0 1.953064 0.946449 -0.510728 4 6 0 2.168663 -0.577751 -0.645003 5 6 0 1.139820 -1.356314 0.134888 6 6 0 0.782522 -0.811303 1.435994 7 1 0 0.271793 1.052271 2.394978 8 1 0 0.537313 2.372148 0.381483 9 1 0 1.984144 1.428121 -1.502959 10 1 0 2.150523 -0.875854 -1.710212 11 1 0 1.075958 -2.420607 -0.035395 12 1 0 0.685213 -1.483265 2.282108 13 6 0 -0.590262 -0.637008 -1.018114 14 8 0 -1.731793 -1.183421 -0.448144 15 6 0 -2.361635 -0.161686 0.378109 16 6 0 -0.550908 0.841892 -0.727896 17 1 0 -3.433804 -0.166373 0.143618 18 1 0 -2.091205 -0.347421 1.426383 19 8 0 -1.825237 1.094163 -0.064386 20 1 0 3.182472 -0.842906 -0.280474 21 1 0 2.783087 1.389306 0.071359 22 1 0 -0.356499 -1.093875 -1.960321 23 1 0 -0.590825 1.487678 -1.629380 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9742131 1.0891344 1.0078323 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.15987 -1.09367 -1.05303 -0.97255 -0.95554 Alpha occ. eigenvalues -- -0.93250 -0.85843 -0.80718 -0.77095 -0.76497 Alpha occ. eigenvalues -- -0.65782 -0.63682 -0.62978 -0.60886 -0.58987 Alpha occ. eigenvalues -- -0.56302 -0.54054 -0.52685 -0.50788 -0.49988 Alpha occ. eigenvalues -- -0.49672 -0.48405 -0.46656 -0.45866 -0.44293 Alpha occ. eigenvalues -- -0.42413 -0.41875 -0.38516 -0.36317 -0.29371 Alpha virt. eigenvalues -- 0.00593 0.05415 0.06097 0.08280 0.11617 Alpha virt. eigenvalues -- 0.13370 0.13656 0.13955 0.14454 0.16299 Alpha virt. eigenvalues -- 0.16503 0.17137 0.18264 0.18672 0.19372 Alpha virt. eigenvalues -- 0.19421 0.19600 0.20937 0.21185 0.21554 Alpha virt. eigenvalues -- 0.21726 0.22688 0.22937 0.23153 0.23510 Alpha virt. eigenvalues -- 0.23880 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.176618 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.107292 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.268185 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.265001 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.121556 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.150532 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.856427 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862195 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.871001 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.868035 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.868708 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857835 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.982377 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.417888 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.783026 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.889929 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.865672 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.876049 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.483278 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.860242 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.859877 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.849126 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.859151 Mulliken charges: 1 1 C -0.176618 2 C -0.107292 3 C -0.268185 4 C -0.265001 5 C -0.121556 6 C -0.150532 7 H 0.143573 8 H 0.137805 9 H 0.128999 10 H 0.131965 11 H 0.131292 12 H 0.142165 13 C 0.017623 14 O -0.417888 15 C 0.216974 16 C 0.110071 17 H 0.134328 18 H 0.123951 19 O -0.483278 20 H 0.139758 21 H 0.140123 22 H 0.150874 23 H 0.140849 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.033044 2 C 0.030513 3 C 0.000936 4 C 0.006721 5 C 0.009736 6 C -0.008366 13 C 0.168497 14 O -0.417888 15 C 0.475253 16 C 0.250920 19 O -0.483278 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.5196 Y= 0.2138 Z= -0.3797 Tot= 1.5808 N-N= 3.830194396022D+02 E-N=-6.898732172398D+02 KE=-3.752505389051D+01 1|1| IMPERIAL COLLEGE-CHWS-276|FOpt|RPM6|ZDO|C9H12O2|KK3015|22-Feb-201 8|0||# opt=(modredundant,noeigen) freq pm6 geom=connectivity integral= grid=ultrafine||Title Card Required||0,1|C,-0.6062182822,-0.6347280879 ,1.4795522126|C,-0.8331674249,-1.1954381793,0.1032357891|C,-2.13759720 61,-0.6031244245,-0.4846223672|C,-2.1525343525,0.9399683323,-0.4050148 929|C,-0.9977244818,1.4665901688,0.4086146572|C,-0.6637195751,0.706685 289,1.6038389043|H,-0.3682795148,-1.3208284278,2.2786028855|H,-0.89015 79849,-2.3063658282,0.1284644546|H,-2.2734013788,-0.9357081723,-1.5279 069944|H,-2.1382051137,1.377139495,-1.4211552284|H,-0.7989860167,2.527 3574947,0.3759124191|H,-0.4428383579,1.237886495,2.5235929528|C,0.5719 185021,0.6988520689,-0.9280964163|O,1.7986509514,1.0120125322,-0.35925 3568|C,2.3192950282,-0.1854403647,0.2875643925|C,0.3468494091,-0.78880 6197,-0.8325032166|H,3.3719546913,-0.284837964,-0.0066850468|H,2.11923 43341,-0.1129418734,1.3651673293|O,1.6019849586,-1.289940528,-0.283596 584|H,-3.1059724111,1.2791075219,0.0498891007|H,-2.9949396665,-1.01277 12035,0.0819805394|H,0.3631022241,1.30705928,-1.7869365615|H,0.2630833 481,-1.3041151372,-1.8116594808||Version=EM64W-G09RevD.01|State=1-A|HF =-0.0435545|RMSD=3.262e-009|RMSF=1.050e-002|Dipole=-0.6093333,0.013951 1,-0.1238253|PG=C01 [X(C9H12O2)]||@ CHILDREN YOU ARE VERY LITTLE, AND YOUR BONES ARE VERY BRITTLE; IF YOU WOULD GROW GREAT AND STATELY YOU MUST TRY TO WALK SEDATELY. YOU MUST STILL BE BRIGHT AND QUIET, AND CONTENT WITH SIMPLE DIET; AND REMAIN, THROUGH ALL BEWILD'RING INNOCENT AND HONEST CHILDREN. -- A CHILD'S GARDEN OF VERSE, ROBERT LOUIS STEVENSON Job cpu time: 0 days 0 hours 0 minutes 18.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 22 10:38:11 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_Minimise_pm6_2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.6062182822,-0.6347280879,1.4795522126 C,0,-0.8331674249,-1.1954381793,0.1032357891 C,0,-2.1375972061,-0.6031244245,-0.4846223672 C,0,-2.1525343525,0.9399683323,-0.4050148929 C,0,-0.9977244818,1.4665901688,0.4086146572 C,0,-0.6637195751,0.706685289,1.6038389043 H,0,-0.3682795148,-1.3208284278,2.2786028855 H,0,-0.8901579849,-2.3063658282,0.1284644546 H,0,-2.2734013788,-0.9357081723,-1.5279069944 H,0,-2.1382051137,1.377139495,-1.4211552284 H,0,-0.7989860167,2.5273574947,0.3759124191 H,0,-0.4428383579,1.237886495,2.5235929528 C,0,0.5719185021,0.6988520689,-0.9280964163 O,0,1.7986509514,1.0120125322,-0.359253568 C,0,2.3192950282,-0.1854403647,0.2875643925 C,0,0.3468494091,-0.788806197,-0.8325032166 H,0,3.3719546913,-0.284837964,-0.0066850468 H,0,2.1192343341,-0.1129418734,1.3651673293 O,0,1.6019849586,-1.289940528,-0.283596584 H,0,-3.1059724111,1.2791075219,0.0498891007 H,0,-2.9949396665,-1.0127712035,0.0819805394 H,0,0.3631022241,1.30705928,-1.7869365615 H,0,0.2630833481,-1.3041151372,-1.8116594808 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5034 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3484 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0797 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5485 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.1127 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.5599 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5452 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.1034 calculate D2E/DX2 analytically ! ! R9 R(3,21) 1.1063 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.5076 calculate D2E/DX2 analytically ! ! R11 R(4,10) 1.1063 calculate D2E/DX2 analytically ! ! R12 R(4,20) 1.1095 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.4552 calculate D2E/DX2 analytically ! ! R14 R(5,11) 1.0797 calculate D2E/DX2 analytically ! ! R15 R(5,13) 2.2 frozen, calculate D2E/DX2 analyt! ! R16 R(6,12) 1.0849 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.388 calculate D2E/DX2 analytically ! ! R18 R(13,16) 1.5076 calculate D2E/DX2 analytically ! ! R19 R(13,22) 1.0729 calculate D2E/DX2 analytically ! ! R20 R(14,15) 1.4572 calculate D2E/DX2 analytically ! ! R21 R(15,17) 1.0975 calculate D2E/DX2 analytically ! ! R22 R(15,18) 1.0984 calculate D2E/DX2 analytically ! ! R23 R(15,19) 1.4355 calculate D2E/DX2 analytically ! ! R24 R(16,19) 1.4587 calculate D2E/DX2 analytically ! ! R25 R(16,23) 1.1096 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 116.6785 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 118.2791 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 124.9829 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 109.3927 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 111.0606 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 109.7394 calculate D2E/DX2 analytically ! ! A7 A(3,2,8) 110.326 calculate D2E/DX2 analytically ! ! A8 A(3,2,16) 108.0461 calculate D2E/DX2 analytically ! ! A9 A(8,2,16) 108.2166 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 111.7501 calculate D2E/DX2 analytically ! ! A11 A(2,3,9) 110.3237 calculate D2E/DX2 analytically ! ! A12 A(2,3,21) 108.466 calculate D2E/DX2 analytically ! ! A13 A(4,3,9) 110.3971 calculate D2E/DX2 analytically ! ! A14 A(4,3,21) 109.6273 calculate D2E/DX2 analytically ! ! A15 A(9,3,21) 106.0971 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 111.6679 calculate D2E/DX2 analytically ! ! A17 A(3,4,10) 110.315 calculate D2E/DX2 analytically ! ! A18 A(3,4,20) 109.5529 calculate D2E/DX2 analytically ! ! A19 A(5,4,10) 110.3496 calculate D2E/DX2 analytically ! ! A20 A(5,4,20) 109.2806 calculate D2E/DX2 analytically ! ! A21 A(10,4,20) 105.4821 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 115.8917 calculate D2E/DX2 analytically ! ! A23 A(4,5,11) 117.893 calculate D2E/DX2 analytically ! ! A24 A(4,5,13) 95.5494 calculate D2E/DX2 analytically ! ! A25 A(6,5,11) 119.7137 calculate D2E/DX2 analytically ! ! A26 A(6,5,13) 98.804 calculate D2E/DX2 analytically ! ! A27 A(11,5,13) 101.1348 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 116.9738 calculate D2E/DX2 analytically ! ! A29 A(1,6,12) 123.8199 calculate D2E/DX2 analytically ! ! A30 A(5,6,12) 119.1691 calculate D2E/DX2 analytically ! ! A31 A(5,13,14) 107.6279 calculate D2E/DX2 analytically ! ! A32 A(5,13,16) 101.4968 calculate D2E/DX2 analytically ! ! A33 A(5,13,22) 98.6085 calculate D2E/DX2 analytically ! ! A34 A(14,13,16) 109.1832 calculate D2E/DX2 analytically ! ! A35 A(14,13,22) 111.8499 calculate D2E/DX2 analytically ! ! A36 A(16,13,22) 125.526 calculate D2E/DX2 analytically ! ! A37 A(13,14,15) 108.1978 calculate D2E/DX2 analytically ! ! A38 A(14,15,17) 107.3441 calculate D2E/DX2 analytically ! ! A39 A(14,15,18) 108.431 calculate D2E/DX2 analytically ! ! A40 A(14,15,19) 106.0888 calculate D2E/DX2 analytically ! ! A41 A(17,15,18) 116.3398 calculate D2E/DX2 analytically ! ! A42 A(17,15,19) 107.6325 calculate D2E/DX2 analytically ! ! A43 A(18,15,19) 110.4944 calculate D2E/DX2 analytically ! ! A44 A(2,16,13) 114.0909 calculate D2E/DX2 analytically ! ! A45 A(2,16,19) 109.6096 calculate D2E/DX2 analytically ! ! A46 A(2,16,23) 110.5583 calculate D2E/DX2 analytically ! ! A47 A(13,16,19) 103.5566 calculate D2E/DX2 analytically ! ! A48 A(13,16,23) 114.4288 calculate D2E/DX2 analytically ! ! A49 A(19,16,23) 103.7368 calculate D2E/DX2 analytically ! ! A50 A(15,19,16) 108.3819 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -50.9899 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -173.0067 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,16) 67.3845 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) 131.6734 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) 9.6567 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,16) -109.9522 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 2.6691 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,12) -175.0887 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,5) 179.8062 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,12) 2.0484 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 51.8495 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) 175.0738 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,21) -69.115 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) 174.3063 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) -62.4695 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,21) 53.3418 calculate D2E/DX2 analytically ! ! D17 D(16,2,3,4) -67.5747 calculate D2E/DX2 analytically ! ! D18 D(16,2,3,9) 55.6496 calculate D2E/DX2 analytically ! ! D19 D(16,2,3,21) 171.4608 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,13) -56.8094 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,19) 58.7775 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,23) 172.5337 calculate D2E/DX2 analytically ! ! D23 D(3,2,16,13) 62.3953 calculate D2E/DX2 analytically ! ! D24 D(3,2,16,19) 177.9822 calculate D2E/DX2 analytically ! ! D25 D(3,2,16,23) -68.2615 calculate D2E/DX2 analytically ! ! D26 D(8,2,16,13) -178.1434 calculate D2E/DX2 analytically ! ! D27 D(8,2,16,19) -62.5565 calculate D2E/DX2 analytically ! ! D28 D(8,2,16,23) 51.1997 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,5) -8.6665 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,10) 114.4327 calculate D2E/DX2 analytically ! ! D31 D(2,3,4,20) -129.8746 calculate D2E/DX2 analytically ! ! D32 D(9,3,4,5) -131.8492 calculate D2E/DX2 analytically ! ! D33 D(9,3,4,10) -8.75 calculate D2E/DX2 analytically ! ! D34 D(9,3,4,20) 106.9428 calculate D2E/DX2 analytically ! ! D35 D(21,3,4,5) 111.6208 calculate D2E/DX2 analytically ! ! D36 D(21,3,4,10) -125.2801 calculate D2E/DX2 analytically ! ! D37 D(21,3,4,20) -9.5873 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,6) -39.7685 calculate D2E/DX2 analytically ! ! D39 D(3,4,5,11) 168.55 calculate D2E/DX2 analytically ! ! D40 D(3,4,5,13) 62.8286 calculate D2E/DX2 analytically ! ! D41 D(10,4,5,6) -162.8481 calculate D2E/DX2 analytically ! ! D42 D(10,4,5,11) 45.4705 calculate D2E/DX2 analytically ! ! D43 D(10,4,5,13) -60.2509 calculate D2E/DX2 analytically ! ! D44 D(20,4,5,6) 81.5975 calculate D2E/DX2 analytically ! ! D45 D(20,4,5,11) -70.0839 calculate D2E/DX2 analytically ! ! D46 D(20,4,5,13) -175.8054 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,1) 45.4308 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,12) -136.7025 calculate D2E/DX2 analytically ! ! D49 D(11,5,6,1) -163.4335 calculate D2E/DX2 analytically ! ! D50 D(11,5,6,12) 14.4333 calculate D2E/DX2 analytically ! ! D51 D(13,5,6,1) -55.1694 calculate D2E/DX2 analytically ! ! D52 D(13,5,6,12) 122.6974 calculate D2E/DX2 analytically ! ! D53 D(4,5,13,14) -177.5266 calculate D2E/DX2 analytically ! ! D54 D(4,5,13,16) -62.9148 calculate D2E/DX2 analytically ! ! D55 D(4,5,13,22) 66.1736 calculate D2E/DX2 analytically ! ! D56 D(6,5,13,14) -60.2036 calculate D2E/DX2 analytically ! ! D57 D(6,5,13,16) 54.4083 calculate D2E/DX2 analytically ! ! D58 D(6,5,13,22) -176.5034 calculate D2E/DX2 analytically ! ! D59 D(11,5,13,14) 62.5947 calculate D2E/DX2 analytically ! ! D60 D(11,5,13,16) 177.2066 calculate D2E/DX2 analytically ! ! D61 D(11,5,13,22) -53.7051 calculate D2E/DX2 analytically ! ! D62 D(5,13,14,15) 101.3009 calculate D2E/DX2 analytically ! ! D63 D(16,13,14,15) -8.088 calculate D2E/DX2 analytically ! ! D64 D(22,13,14,15) -151.4439 calculate D2E/DX2 analytically ! ! D65 D(5,13,16,2) 0.3107 calculate D2E/DX2 analytically ! ! D66 D(5,13,16,19) -118.766 calculate D2E/DX2 analytically ! ! D67 D(5,13,16,23) 129.0359 calculate D2E/DX2 analytically ! ! D68 D(14,13,16,2) 113.7617 calculate D2E/DX2 analytically ! ! D69 D(14,13,16,19) -5.315 calculate D2E/DX2 analytically ! ! D70 D(14,13,16,23) -117.5131 calculate D2E/DX2 analytically ! ! D71 D(22,13,16,2) -109.1344 calculate D2E/DX2 analytically ! ! D72 D(22,13,16,19) 131.7889 calculate D2E/DX2 analytically ! ! D73 D(22,13,16,23) 19.5908 calculate D2E/DX2 analytically ! ! D74 D(13,14,15,17) 133.5076 calculate D2E/DX2 analytically ! ! D75 D(13,14,15,18) -100.0481 calculate D2E/DX2 analytically ! ! D76 D(13,14,15,19) 18.6508 calculate D2E/DX2 analytically ! ! D77 D(14,15,19,16) -22.2058 calculate D2E/DX2 analytically ! ! D78 D(17,15,19,16) -136.8656 calculate D2E/DX2 analytically ! ! D79 D(18,15,19,16) 95.1225 calculate D2E/DX2 analytically ! ! D80 D(2,16,19,15) -105.1782 calculate D2E/DX2 analytically ! ! D81 D(13,16,19,15) 16.9382 calculate D2E/DX2 analytically ! ! D82 D(23,16,19,15) 136.7323 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 -0.606218 -0.634728 1.479552 2 6 0 -0.833167 -1.195438 0.103236 3 6 0 -2.137597 -0.603124 -0.484622 4 6 0 -2.152534 0.939968 -0.405015 5 6 0 -0.997724 1.466590 0.408615 6 6 0 -0.663720 0.706685 1.603839 7 1 0 -0.368280 -1.320828 2.278603 8 1 0 -0.890158 -2.306366 0.128464 9 1 0 -2.273401 -0.935708 -1.527907 10 1 0 -2.138205 1.377139 -1.421155 11 1 0 -0.798986 2.527357 0.375912 12 1 0 -0.442838 1.237886 2.523593 13 6 0 0.571919 0.698852 -0.928096 14 8 0 1.798651 1.012013 -0.359254 15 6 0 2.319295 -0.185440 0.287564 16 6 0 0.346849 -0.788806 -0.832503 17 1 0 3.371955 -0.284838 -0.006685 18 1 0 2.119234 -0.112942 1.365167 19 8 0 1.601985 -1.289941 -0.283597 20 1 0 -3.105972 1.279108 0.049889 21 1 0 -2.994940 -1.012771 0.081981 22 1 0 0.363102 1.307059 -1.786937 23 1 0 0.263083 -1.304115 -1.811659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503379 0.000000 3 C 2.490803 1.548532 0.000000 4 C 2.902129 2.561056 1.545217 0.000000 5 C 2.390758 2.684535 2.526044 1.507617 0.000000 6 C 1.348385 2.428703 2.872209 2.511271 1.455189 7 H 1.079736 2.228018 3.358720 3.936569 3.415078 8 H 2.168048 1.112675 2.198411 3.523759 3.784871 9 H 3.451797 2.191429 1.103403 2.189442 3.338938 10 H 3.848207 3.262675 2.190557 1.106284 2.157952 11 H 3.354693 3.732925 3.511740 2.227497 1.079719 12 H 2.150209 3.454208 3.912913 3.404197 2.198485 13 C 2.993863 2.574150 3.038632 2.784671 2.199999 14 O 3.446209 3.466007 4.256575 3.952107 2.935299 15 C 3.190818 3.315432 4.542535 4.662989 3.707624 16 C 2.505530 1.559935 2.515546 3.068929 2.904318 17 H 4.261125 4.303990 5.539395 5.672636 4.725894 18 H 2.777307 3.388354 4.667185 4.742380 3.622892 19 O 2.900717 2.467496 3.807440 4.368484 3.851767 20 H 3.457669 3.360337 2.183174 1.109503 2.146752 21 H 2.793226 2.169580 1.106294 2.181743 3.200436 22 H 3.921743 3.356532 3.405631 2.893595 2.588000 23 H 3.469271 2.209163 2.831198 3.584657 3.767766 6 7 8 9 10 6 C 0.000000 7 H 2.157175 0.000000 8 H 3.362511 2.422135 0.000000 9 H 3.885404 4.274029 2.556488 0.000000 10 H 3.431356 4.909163 4.186544 2.319254 0.000000 11 H 2.200215 4.314426 4.840911 4.217968 2.519119 12 H 1.084855 2.571498 4.300984 4.948750 4.295893 13 C 2.817367 3.904613 3.505043 3.335777 2.836891 14 O 3.163894 4.134734 4.298744 4.662722 4.093872 15 C 3.380361 3.532194 3.850224 4.995168 5.023016 16 C 3.032080 3.236269 2.180971 2.714937 3.348631 17 H 4.456857 4.503906 4.719157 5.882839 5.926614 18 H 2.910942 2.912229 3.923899 5.323727 5.301861 19 O 3.561228 3.232300 2.722809 4.085634 4.732481 20 H 2.950767 4.384267 4.215641 2.843945 1.763563 21 H 3.272181 3.437934 2.470962 1.765869 2.950438 22 H 3.593351 4.895848 4.277413 3.471059 2.528882 23 H 4.070370 4.138737 2.469525 2.578758 3.620470 11 12 13 14 15 11 H 0.000000 12 H 2.530239 0.000000 13 C 2.631207 3.637918 0.000000 14 O 3.095877 3.658702 1.387993 0.000000 15 C 4.134097 3.828193 2.305023 1.457168 0.000000 16 C 3.710815 3.999309 1.507621 2.361068 2.347156 17 H 5.044955 4.824276 3.107547 2.069157 1.097522 18 H 4.057809 3.119440 2.883098 2.083728 1.098412 19 O 4.557563 4.295524 2.330604 2.311577 1.435507 20 H 2.643219 3.634996 3.849680 4.928901 5.624493 21 H 4.176257 4.188097 4.083183 5.222351 5.382177 22 H 2.741805 4.385771 1.072906 2.046004 3.218354 23 H 4.538022 5.074890 2.210869 3.135586 3.144230 16 17 18 19 20 16 C 0.000000 17 H 3.176039 0.000000 18 H 2.903084 1.865700 0.000000 19 O 1.458698 2.054192 2.090764 0.000000 20 H 4.120299 6.664283 5.565118 5.373647 0.000000 21 H 3.471886 6.408985 5.348929 4.619760 2.294791 22 H 2.303011 3.841435 3.877649 3.246424 3.925454 23 H 1.109643 3.736568 3.867353 2.031707 4.635616 21 22 23 21 H 0.000000 22 H 4.488976 0.000000 23 H 3.779612 2.613206 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 0.547796 0.514950 1.500026 2 6 0 0.620618 1.276578 0.205898 3 6 0 1.953064 0.946449 -0.510728 4 6 0 2.168663 -0.577751 -0.645003 5 6 0 1.139820 -1.356314 0.134888 6 6 0 0.782522 -0.811303 1.435994 7 1 0 0.271793 1.052271 2.394978 8 1 0 0.537313 2.372148 0.381483 9 1 0 1.984144 1.428121 -1.502959 10 1 0 2.150523 -0.875854 -1.710212 11 1 0 1.075958 -2.420607 -0.035395 12 1 0 0.685213 -1.483265 2.282108 13 6 0 -0.590262 -0.637008 -1.018114 14 8 0 -1.731793 -1.183421 -0.448144 15 6 0 -2.361635 -0.161686 0.378109 16 6 0 -0.550908 0.841892 -0.727896 17 1 0 -3.433804 -0.166373 0.143618 18 1 0 -2.091205 -0.347421 1.426383 19 8 0 -1.825237 1.094163 -0.064386 20 1 0 3.182472 -0.842906 -0.280474 21 1 0 2.783087 1.389306 0.071359 22 1 0 -0.356499 -1.093875 -1.960321 23 1 0 -0.590825 1.487678 -1.629380 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9742131 1.0891344 1.0078323 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.0194396022 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_Minimise_pm6_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.435544761068E-01 A.U. after 2 cycles NFock= 1 Conv=0.53D-09 -V/T= 0.9988 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.30D-01 Max=4.41D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.93D-02 Max=2.96D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=1.02D-02 Max=1.15D-01 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=1.99D-03 Max=2.53D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=4.18D-04 Max=3.20D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=7.15D-05 Max=3.90D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=1.18D-05 Max=5.80D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=8.44D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 9 RMS=2.38D-07 Max=1.32D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 3 RMS=4.23D-08 Max=2.51D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=6.74D-09 Max=2.92D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 85.06 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.15987 -1.09367 -1.05303 -0.97255 -0.95554 Alpha occ. eigenvalues -- -0.93250 -0.85843 -0.80718 -0.77095 -0.76497 Alpha occ. eigenvalues -- -0.65782 -0.63682 -0.62978 -0.60886 -0.58987 Alpha occ. eigenvalues -- -0.56302 -0.54054 -0.52685 -0.50788 -0.49988 Alpha occ. eigenvalues -- -0.49672 -0.48405 -0.46656 -0.45866 -0.44293 Alpha occ. eigenvalues -- -0.42413 -0.41875 -0.38516 -0.36317 -0.29371 Alpha virt. eigenvalues -- 0.00593 0.05415 0.06097 0.08280 0.11617 Alpha virt. eigenvalues -- 0.13370 0.13656 0.13955 0.14454 0.16299 Alpha virt. eigenvalues -- 0.16503 0.17137 0.18264 0.18672 0.19372 Alpha virt. eigenvalues -- 0.19421 0.19600 0.20937 0.21185 0.21554 Alpha virt. eigenvalues -- 0.21726 0.22688 0.22937 0.23153 0.23510 Alpha virt. eigenvalues -- 0.23880 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.176618 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.107292 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.268185 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.265001 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.121556 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.150532 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.856427 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862195 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.871002 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.868035 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.868708 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857835 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.982377 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.417888 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.783026 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.889929 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.865672 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.876049 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.483278 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.860242 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.859877 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.849126 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.859151 Mulliken charges: 1 1 C -0.176618 2 C -0.107292 3 C -0.268185 4 C -0.265001 5 C -0.121556 6 C -0.150532 7 H 0.143573 8 H 0.137805 9 H 0.128998 10 H 0.131965 11 H 0.131292 12 H 0.142165 13 C 0.017623 14 O -0.417888 15 C 0.216974 16 C 0.110071 17 H 0.134328 18 H 0.123951 19 O -0.483278 20 H 0.139758 21 H 0.140123 22 H 0.150874 23 H 0.140849 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.033044 2 C 0.030513 3 C 0.000936 4 C 0.006721 5 C 0.009736 6 C -0.008366 13 C 0.168497 14 O -0.417888 15 C 0.475253 16 C 0.250920 19 O -0.483278 APT charges: 1 1 C -0.206773 2 C -0.120564 3 C -0.243666 4 C -0.299305 5 C -0.039737 6 C -0.135080 7 H 0.159447 8 H 0.125292 9 H 0.113817 10 H 0.119830 11 H 0.073616 12 H 0.158083 13 C 0.437295 14 O -0.741539 15 C 0.442173 16 C 0.159454 17 H 0.117551 18 H 0.043823 19 O -0.608335 20 H 0.142016 21 H 0.136056 22 H 0.049163 23 H 0.117344 Sum of APT charges = -0.00004 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.047326 2 C 0.004727 3 C 0.006207 4 C -0.037459 5 C 0.033880 6 C 0.023003 13 C 0.486458 14 O -0.741539 15 C 0.603548 16 C 0.276798 19 O -0.608335 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.5196 Y= 0.2138 Z= -0.3797 Tot= 1.5808 N-N= 3.830194396022D+02 E-N=-6.898732172441D+02 KE=-3.752505389030D+01 Exact polarizability: 105.647 -5.415 76.883 15.427 0.667 72.664 Approx polarizability: 70.626 -7.638 64.401 8.483 -0.195 56.028 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 --- -343.4050 -1.8322 -0.0099 -0.0058 0.1505 46.6460 Low frequencies --- 66.5347 111.0896 169.6389 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 23.0358722 5.4062488 11.8707427 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 -- -343.3975 105.5064 169.5118 Red. masses -- 7.1609 4.3318 2.7266 Frc consts -- 0.4975 0.0284 0.0462 IR Inten -- 27.2208 0.1443 2.2235 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 -0.04 -0.06 -0.13 0.01 0.11 0.02 0.06 2 6 -0.01 -0.05 -0.01 -0.06 -0.05 0.06 0.02 0.00 0.04 3 6 -0.01 -0.02 -0.01 0.00 0.07 0.12 -0.01 0.00 -0.02 4 6 0.08 -0.01 0.01 -0.01 0.09 -0.09 -0.06 0.00 -0.09 5 6 0.46 -0.14 0.30 0.08 -0.02 -0.07 0.03 0.00 0.04 6 6 0.07 -0.04 0.04 0.06 -0.11 -0.05 0.15 0.03 0.06 7 1 -0.23 -0.06 -0.08 -0.11 -0.20 0.03 0.17 0.03 0.07 8 1 -0.02 -0.05 -0.02 -0.14 -0.06 0.12 0.01 0.00 0.03 9 1 -0.02 -0.04 -0.02 0.09 0.22 0.20 -0.03 0.04 0.00 10 1 -0.13 -0.06 0.02 -0.13 0.22 -0.12 -0.22 0.03 -0.09 11 1 0.35 -0.10 0.20 0.16 -0.02 -0.12 0.03 0.00 0.08 12 1 -0.16 0.03 0.08 0.10 -0.15 -0.08 0.25 0.04 0.09 13 6 -0.33 0.15 -0.26 -0.02 -0.07 0.06 0.02 -0.03 0.08 14 8 -0.06 0.03 -0.04 0.03 0.00 0.24 -0.03 -0.02 -0.02 15 6 -0.04 0.04 0.02 -0.02 0.16 0.01 -0.20 0.01 -0.20 16 6 -0.06 0.02 -0.04 0.03 -0.05 -0.06 0.01 -0.03 0.07 17 1 -0.04 0.06 0.05 -0.01 0.09 -0.01 -0.14 0.09 -0.52 18 1 0.00 -0.04 -0.01 -0.04 0.37 0.06 -0.53 -0.03 -0.12 19 8 -0.03 0.03 0.04 -0.03 0.07 -0.24 0.00 0.01 0.03 20 1 0.21 0.12 -0.23 0.04 0.05 -0.24 -0.01 -0.03 -0.25 21 1 -0.03 0.02 -0.01 -0.05 -0.03 0.27 0.02 -0.05 -0.03 22 1 0.00 -0.05 -0.04 -0.13 -0.16 0.07 0.06 -0.02 0.08 23 1 -0.03 0.16 0.04 0.18 -0.12 -0.11 0.03 -0.05 0.05 4 5 6 A A A Frequencies -- 193.3705 221.4723 267.4095 Red. masses -- 1.9754 3.3465 4.8693 Frc consts -- 0.0435 0.0967 0.2052 IR Inten -- 1.2853 9.4460 1.4984 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 0.02 -0.14 0.04 -0.10 -0.02 0.00 0.05 2 6 0.00 0.02 -0.01 0.03 0.03 -0.09 0.01 0.02 0.07 3 6 0.06 -0.01 0.12 0.10 0.00 0.07 -0.08 -0.12 -0.07 4 6 -0.12 -0.01 -0.11 0.00 0.00 -0.05 -0.12 -0.12 -0.09 5 6 -0.02 0.01 0.05 0.02 0.01 -0.03 -0.03 -0.04 0.07 6 6 0.02 0.07 0.04 -0.15 0.03 -0.08 -0.03 0.00 0.05 7 1 -0.01 0.08 0.00 -0.30 0.02 -0.14 -0.03 -0.01 0.05 8 1 -0.02 0.03 -0.05 0.04 0.04 -0.13 0.17 0.02 0.11 9 1 0.27 0.17 0.22 0.29 0.10 0.12 -0.16 -0.14 -0.08 10 1 -0.44 0.11 -0.15 -0.11 0.07 -0.07 -0.31 -0.15 -0.08 11 1 -0.01 0.00 0.12 0.03 0.01 -0.01 -0.16 -0.04 0.09 12 1 0.06 0.09 0.07 -0.32 0.03 -0.11 -0.07 0.00 0.05 13 6 0.00 -0.02 -0.02 -0.01 0.01 -0.03 0.08 0.19 -0.06 14 8 -0.04 0.00 -0.09 0.11 -0.06 0.15 0.30 -0.03 0.10 15 6 0.08 -0.04 0.05 -0.07 -0.02 -0.05 0.06 -0.06 -0.04 16 6 0.02 -0.02 -0.02 0.00 0.00 -0.04 -0.04 0.18 0.04 17 1 0.04 -0.04 0.22 -0.01 0.05 -0.37 0.07 -0.27 -0.11 18 1 0.25 -0.07 0.00 -0.41 -0.06 0.03 0.02 0.06 -0.01 19 8 0.01 -0.03 -0.02 0.11 -0.01 0.19 -0.15 0.01 -0.10 20 1 -0.05 -0.16 -0.43 0.02 -0.09 -0.16 -0.06 -0.15 -0.27 21 1 0.02 -0.23 0.34 0.05 -0.13 0.25 0.01 -0.16 -0.16 22 1 0.04 -0.03 0.00 -0.08 -0.01 -0.03 0.10 0.28 -0.09 23 1 0.02 -0.03 -0.02 -0.11 0.00 -0.02 -0.01 0.28 0.12 7 8 9 A A A Frequencies -- 330.3420 383.2618 402.7566 Red. masses -- 2.9357 3.1261 4.3404 Frc consts -- 0.1888 0.2705 0.4148 IR Inten -- 2.5261 2.5062 3.7972 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.04 -0.04 0.21 0.06 0.05 -0.14 0.00 -0.07 2 6 -0.01 0.00 -0.07 0.12 0.04 0.06 0.09 0.03 -0.02 3 6 0.12 -0.06 0.14 0.08 0.07 -0.02 0.11 -0.07 -0.04 4 6 0.10 -0.06 0.08 -0.02 0.06 -0.01 0.14 -0.06 -0.09 5 6 -0.05 0.01 -0.08 0.02 0.01 0.02 0.14 0.01 -0.02 6 6 0.11 0.04 -0.04 -0.23 -0.02 -0.07 -0.03 0.02 -0.07 7 1 0.30 0.08 -0.01 0.44 0.08 0.11 -0.47 -0.07 -0.13 8 1 0.03 0.01 -0.12 0.07 0.04 0.01 0.26 0.04 -0.03 9 1 0.38 0.02 0.20 0.02 0.06 -0.03 0.12 -0.04 -0.02 10 1 0.26 0.00 0.06 -0.10 0.06 -0.01 0.07 -0.06 -0.09 11 1 -0.20 0.03 -0.12 0.11 0.01 -0.01 0.23 -0.02 0.06 12 1 0.27 0.07 0.00 -0.68 -0.08 -0.16 -0.20 -0.01 -0.11 13 6 -0.09 0.07 -0.06 -0.09 -0.01 -0.02 0.13 0.00 0.26 14 8 0.00 -0.02 0.05 -0.03 -0.06 0.03 -0.09 0.07 -0.07 15 6 -0.07 -0.04 0.01 -0.04 -0.03 0.00 -0.08 -0.02 0.05 16 6 -0.09 0.05 -0.01 0.05 -0.04 0.09 -0.04 0.05 0.14 17 1 -0.07 -0.11 0.00 -0.04 -0.04 0.03 -0.10 -0.10 0.16 18 1 -0.07 0.01 0.02 0.00 0.01 0.00 0.04 -0.01 0.02 19 8 -0.15 -0.02 -0.03 -0.05 -0.06 -0.09 -0.18 0.00 -0.04 20 1 0.03 -0.12 0.24 0.00 0.02 -0.08 0.17 -0.07 -0.17 21 1 0.01 -0.16 0.39 0.13 0.05 -0.09 0.10 -0.10 0.00 22 1 -0.14 0.10 -0.08 -0.08 0.00 -0.02 0.22 0.04 0.25 23 1 -0.13 0.10 0.03 0.13 0.00 0.10 -0.08 -0.04 0.08 10 11 12 A A A Frequencies -- 503.9040 564.7668 609.0015 Red. masses -- 3.5097 4.6502 4.8267 Frc consts -- 0.5251 0.8739 1.0547 IR Inten -- 0.6856 0.8820 0.1891 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 -0.05 -0.14 -0.03 -0.16 -0.14 -0.04 0.03 -0.16 2 6 -0.11 0.04 -0.12 0.17 -0.05 -0.12 0.07 0.30 0.08 3 6 -0.07 0.05 0.04 0.21 0.17 -0.11 -0.04 0.06 0.05 4 6 -0.08 0.02 0.07 -0.12 0.13 0.08 -0.16 -0.02 0.11 5 6 0.05 -0.17 0.07 -0.11 0.05 0.09 -0.02 -0.27 -0.02 6 6 -0.07 -0.10 -0.03 0.04 -0.16 0.21 0.13 0.04 -0.17 7 1 0.51 0.02 -0.07 -0.30 -0.05 -0.28 -0.34 -0.21 -0.09 8 1 -0.19 0.03 -0.05 0.15 -0.08 0.06 0.08 0.28 0.10 9 1 0.16 0.07 0.07 0.24 0.12 -0.14 -0.08 -0.10 -0.03 10 1 -0.14 0.06 0.06 -0.26 0.08 0.09 0.01 0.05 0.09 11 1 0.22 -0.18 0.07 -0.14 0.08 -0.11 0.03 -0.27 0.04 12 1 -0.20 0.00 0.04 0.15 -0.08 0.26 0.25 0.21 -0.01 13 6 0.14 -0.02 0.12 -0.03 0.06 0.02 -0.06 0.02 0.02 14 8 0.05 0.07 -0.04 -0.01 -0.01 0.01 -0.04 -0.06 0.02 15 6 0.02 0.02 -0.01 -0.03 -0.05 0.01 0.00 -0.03 0.00 16 6 -0.09 0.04 -0.07 0.01 0.06 -0.02 0.12 0.03 0.11 17 1 0.02 -0.06 -0.02 -0.04 -0.06 0.03 0.00 0.06 0.00 18 1 0.02 0.00 -0.01 -0.03 -0.03 0.02 -0.02 -0.02 0.00 19 8 -0.04 0.06 0.06 -0.05 -0.04 -0.03 0.05 -0.07 -0.06 20 1 -0.03 0.09 -0.02 -0.14 -0.02 0.03 -0.17 0.05 0.25 21 1 -0.15 -0.01 0.23 0.23 0.18 -0.15 0.10 0.01 -0.12 22 1 0.29 -0.08 0.18 -0.04 0.06 0.01 -0.11 0.13 -0.04 23 1 -0.21 -0.07 -0.13 -0.06 0.10 0.02 0.16 -0.01 0.06 13 14 15 A A A Frequencies -- 694.7629 748.4722 778.2847 Red. masses -- 6.9146 4.8437 1.2568 Frc consts -- 1.9665 1.5988 0.4485 IR Inten -- 0.0950 1.1298 8.1084 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.02 0.03 -0.05 -0.02 -0.03 0.00 -0.01 2 6 -0.02 0.00 0.01 -0.05 0.10 0.02 -0.01 0.01 0.00 3 6 -0.03 -0.01 0.01 -0.09 -0.06 0.03 0.05 0.00 0.07 4 6 -0.01 -0.01 0.00 0.08 -0.04 -0.04 0.06 -0.01 0.07 5 6 0.01 -0.02 0.00 0.04 0.10 0.02 0.00 -0.01 -0.01 6 6 -0.01 0.01 0.00 -0.01 -0.06 0.05 -0.02 0.01 -0.03 7 1 0.11 0.02 0.04 0.19 -0.05 0.03 0.21 0.02 0.05 8 1 -0.08 -0.01 0.01 0.07 0.07 0.17 -0.02 0.01 -0.01 9 1 -0.07 -0.03 -0.01 -0.06 -0.05 0.04 -0.31 -0.31 -0.12 10 1 -0.04 0.00 0.00 0.02 -0.05 -0.03 -0.40 0.22 -0.01 11 1 0.03 -0.02 0.04 -0.35 0.16 -0.24 -0.04 0.00 -0.05 12 1 0.04 0.01 0.01 -0.17 -0.11 -0.02 0.20 0.04 0.02 13 6 0.14 0.06 -0.11 -0.07 0.16 0.20 0.01 -0.01 0.00 14 8 0.03 0.39 0.04 -0.13 -0.11 0.04 -0.01 0.00 0.00 15 6 -0.21 -0.04 0.21 0.01 -0.11 -0.02 0.00 -0.01 0.00 16 6 0.13 -0.04 -0.12 0.02 0.24 -0.21 -0.02 0.01 -0.03 17 1 -0.18 0.00 -0.03 0.00 0.23 0.00 0.00 -0.02 0.00 18 1 -0.54 -0.09 0.27 -0.04 -0.03 0.01 0.01 0.01 0.00 19 8 0.03 -0.35 -0.06 0.17 -0.11 -0.07 -0.01 0.01 0.01 20 1 0.01 0.00 -0.05 0.11 0.00 -0.12 0.13 -0.24 -0.40 21 1 -0.01 0.02 -0.04 -0.09 -0.08 0.06 0.11 0.33 -0.32 22 1 -0.15 -0.25 -0.03 0.13 -0.05 0.36 -0.11 0.04 -0.06 23 1 -0.09 0.16 0.04 0.03 0.23 -0.20 -0.05 -0.01 -0.03 16 17 18 A A A Frequencies -- 813.5472 820.3856 871.3773 Red. masses -- 1.3059 1.5411 1.5772 Frc consts -- 0.5092 0.6111 0.7056 IR Inten -- 44.6446 60.3698 9.2092 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.01 0.01 -0.02 0.02 0.08 0.07 0.02 0.08 2 6 0.00 -0.03 -0.01 0.05 -0.05 0.04 0.01 -0.07 -0.01 3 6 0.02 0.00 -0.04 0.07 0.02 0.01 0.01 -0.01 0.03 4 6 0.00 0.02 -0.02 -0.06 0.01 0.00 -0.04 0.02 0.02 5 6 0.00 -0.02 0.00 -0.03 -0.03 -0.02 -0.02 -0.04 -0.03 6 6 -0.08 0.00 -0.01 0.01 0.03 -0.08 0.05 0.03 -0.01 7 1 0.51 0.13 0.10 -0.01 -0.04 0.11 -0.39 -0.05 -0.02 8 1 0.11 -0.03 0.04 0.03 -0.05 0.02 0.03 -0.06 0.00 9 1 0.09 0.09 0.02 -0.07 -0.01 -0.02 -0.06 -0.05 -0.01 10 1 0.10 -0.06 0.00 0.07 0.04 0.00 0.01 0.07 0.00 11 1 0.47 -0.09 0.24 0.16 -0.06 0.10 0.50 -0.13 0.30 12 1 0.51 0.07 0.12 0.11 0.00 -0.09 -0.28 -0.06 -0.11 13 6 -0.01 0.02 0.02 -0.05 0.02 0.00 0.04 0.00 0.03 14 8 -0.02 -0.02 0.01 0.02 0.00 0.00 -0.04 0.00 0.02 15 6 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.01 -0.05 -0.02 16 6 0.02 0.05 0.02 -0.03 0.03 -0.10 -0.05 0.07 -0.10 17 1 0.01 0.05 -0.02 -0.01 -0.06 0.00 0.00 -0.02 0.00 18 1 -0.02 -0.01 0.00 0.01 -0.03 0.00 -0.01 0.03 0.00 19 8 0.02 -0.02 -0.01 -0.02 0.01 0.02 0.01 0.01 0.00 20 1 -0.02 0.06 0.08 -0.11 -0.06 0.14 -0.06 -0.03 0.07 21 1 -0.01 -0.06 0.05 0.15 0.04 -0.14 0.03 0.06 -0.06 22 1 -0.13 0.16 -0.08 0.55 -0.53 0.43 -0.42 0.25 -0.22 23 1 0.02 0.07 0.03 -0.03 0.08 -0.04 -0.06 0.10 -0.06 19 20 21 A A A Frequencies -- 905.5510 927.4199 953.0672 Red. masses -- 2.8250 2.0640 1.5387 Frc consts -- 1.3649 1.0459 0.8235 IR Inten -- 5.3516 69.2170 4.4810 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.07 -0.06 0.06 -0.01 -0.10 0.12 0.02 0.05 2 6 0.02 0.25 0.07 -0.01 -0.06 -0.05 0.01 0.02 0.00 3 6 0.01 -0.05 0.04 -0.08 -0.09 0.06 -0.04 0.00 -0.05 4 6 0.04 -0.05 -0.07 0.00 0.04 0.04 0.05 0.00 0.04 5 6 -0.04 0.13 0.00 -0.06 0.10 -0.04 0.00 0.00 0.00 6 6 -0.01 -0.09 0.11 0.02 -0.01 0.01 -0.14 -0.02 -0.03 7 1 0.04 -0.17 0.02 -0.19 0.05 -0.21 -0.56 -0.13 -0.07 8 1 0.05 0.20 0.15 0.10 -0.02 -0.09 0.01 0.01 0.01 9 1 -0.10 -0.10 0.01 -0.11 -0.19 0.00 0.17 0.04 0.00 10 1 0.17 -0.12 -0.04 -0.11 0.15 0.00 -0.16 -0.04 0.04 11 1 0.53 0.03 0.31 0.53 0.02 0.20 0.00 0.00 -0.05 12 1 0.02 -0.11 0.08 -0.04 -0.01 -0.01 0.64 0.06 0.12 13 6 0.00 -0.10 -0.10 -0.04 0.04 -0.02 -0.01 0.00 -0.01 14 8 -0.01 0.01 0.01 0.03 -0.04 -0.02 -0.01 0.02 0.01 15 6 -0.01 -0.01 -0.01 0.00 0.09 0.04 0.01 -0.03 -0.02 16 6 -0.01 0.00 -0.07 0.00 0.00 0.11 0.00 0.01 -0.01 17 1 -0.01 -0.17 0.02 0.01 0.31 -0.02 0.00 -0.09 -0.01 18 1 0.03 0.03 -0.01 -0.05 -0.07 0.01 0.01 0.03 0.00 19 8 -0.06 0.04 0.04 0.03 -0.06 -0.04 0.00 0.01 0.00 20 1 -0.02 -0.12 0.06 0.00 -0.10 -0.08 0.12 0.06 -0.18 21 1 0.17 -0.16 -0.12 -0.15 0.08 0.05 -0.12 -0.05 0.15 22 1 -0.12 -0.33 -0.02 0.41 -0.01 0.13 -0.02 -0.13 0.05 23 1 -0.11 -0.10 -0.12 -0.01 0.14 0.19 0.04 0.00 -0.01 22 23 24 A A A Frequencies -- 967.7232 978.8180 995.9500 Red. masses -- 2.3358 1.8032 1.7078 Frc consts -- 1.2888 1.0179 0.9980 IR Inten -- 28.9509 24.2911 34.0116 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.11 -0.06 -0.02 0.04 -0.02 0.00 0.01 2 6 -0.05 0.09 0.01 -0.01 0.03 -0.02 0.06 -0.01 -0.01 3 6 0.07 0.07 -0.11 -0.03 -0.04 -0.10 -0.05 -0.07 0.01 4 6 0.04 -0.06 0.05 -0.01 0.03 0.14 -0.05 0.07 0.05 5 6 -0.02 -0.03 0.00 -0.02 0.06 -0.02 0.04 0.02 0.00 6 6 0.03 -0.01 -0.01 0.09 0.01 -0.05 0.01 0.00 -0.01 7 1 -0.04 -0.19 0.20 0.20 -0.08 0.15 0.08 0.04 0.01 8 1 -0.11 0.05 0.09 0.14 0.03 -0.02 0.29 0.02 -0.05 9 1 0.33 0.04 -0.08 0.40 -0.10 -0.09 0.01 -0.05 0.02 10 1 -0.18 -0.15 0.06 -0.38 -0.07 0.13 -0.07 0.04 0.04 11 1 0.00 -0.05 0.10 0.19 0.04 -0.01 -0.02 0.05 -0.19 12 1 -0.05 -0.14 -0.12 -0.21 -0.20 -0.24 0.04 -0.04 -0.04 13 6 0.05 -0.04 -0.03 -0.04 0.00 0.00 0.05 -0.02 -0.02 14 8 0.02 -0.09 -0.03 -0.01 0.05 0.01 0.02 -0.02 0.03 15 6 -0.03 0.17 0.05 0.04 -0.07 -0.01 -0.13 0.04 -0.09 16 6 -0.07 0.02 -0.04 0.04 0.01 0.03 0.04 0.00 -0.05 17 1 -0.04 0.52 0.11 0.06 -0.25 -0.15 -0.23 0.03 0.61 18 1 -0.01 -0.13 -0.01 -0.06 0.05 0.03 0.48 -0.05 -0.21 19 8 -0.01 -0.08 0.00 0.00 0.03 0.00 -0.01 -0.02 0.04 20 1 0.07 -0.10 -0.13 0.08 -0.02 -0.19 0.01 0.17 -0.01 21 1 -0.02 -0.03 0.08 -0.20 -0.08 0.22 -0.01 -0.12 0.03 22 1 0.15 0.21 -0.13 -0.08 -0.19 0.08 -0.09 -0.06 -0.04 23 1 -0.35 0.08 0.02 0.13 -0.11 -0.06 -0.07 0.10 0.04 25 26 27 A A A Frequencies -- 1001.0608 1016.8571 1044.4073 Red. masses -- 1.8481 1.7794 3.1729 Frc consts -- 1.0912 1.0840 2.0391 IR Inten -- 9.8476 4.7930 8.5029 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.03 -0.02 0.01 -0.05 0.00 0.01 -0.03 2 6 0.09 0.02 0.00 0.02 -0.03 0.03 0.08 -0.04 0.03 3 6 -0.03 -0.09 0.04 -0.03 0.06 -0.03 -0.10 0.01 -0.01 4 6 -0.08 0.09 0.02 0.09 -0.02 -0.01 0.09 0.01 0.02 5 6 0.07 0.01 0.01 -0.06 -0.07 -0.01 -0.07 -0.06 -0.03 6 6 -0.01 -0.01 0.00 0.02 0.03 0.03 0.02 0.03 0.03 7 1 0.05 0.02 0.04 0.07 0.10 -0.07 0.02 0.16 -0.11 8 1 0.47 0.05 -0.10 0.14 -0.04 0.24 0.23 -0.05 0.28 9 1 -0.06 -0.04 0.04 0.00 0.21 0.06 -0.05 0.21 0.09 10 1 0.02 0.06 0.02 -0.04 0.05 -0.02 -0.09 0.08 -0.01 11 1 -0.14 0.08 -0.33 -0.10 -0.09 0.14 -0.01 -0.08 0.10 12 1 0.11 -0.04 -0.02 -0.20 0.17 0.12 -0.16 0.17 0.12 13 6 0.04 -0.09 -0.03 0.04 -0.08 -0.07 0.00 -0.04 0.00 14 8 -0.03 -0.01 -0.02 -0.05 0.02 0.05 0.02 -0.12 -0.08 15 6 0.10 0.04 0.06 0.06 -0.01 -0.08 -0.08 0.07 0.17 16 6 -0.09 0.03 -0.02 -0.05 0.07 0.05 0.19 0.04 -0.15 17 1 0.15 0.15 -0.39 0.04 0.08 -0.01 -0.02 -0.27 -0.12 18 1 -0.33 0.03 0.13 0.08 0.06 -0.05 -0.31 0.02 0.18 19 8 -0.02 -0.02 -0.02 0.01 -0.02 0.00 -0.11 0.06 0.06 20 1 -0.03 0.22 0.07 0.13 0.04 -0.15 0.19 0.21 -0.22 21 1 0.10 -0.17 -0.05 -0.10 0.04 0.10 -0.13 -0.03 0.11 22 1 -0.08 -0.06 -0.07 -0.11 -0.45 0.09 0.06 0.12 -0.08 23 1 -0.28 0.06 0.03 -0.12 0.46 0.35 0.29 0.07 -0.09 28 29 30 A A A Frequencies -- 1054.5905 1070.3291 1085.2253 Red. masses -- 1.2081 1.9020 2.7703 Frc consts -- 0.7916 1.2838 1.9223 IR Inten -- 2.8101 12.1275 33.6334 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.02 0.01 0.13 0.02 0.00 0.00 2 6 0.00 0.00 0.01 0.00 0.07 -0.08 -0.07 -0.02 -0.04 3 6 0.01 0.00 0.00 -0.03 0.00 0.00 0.03 -0.01 0.02 4 6 -0.01 0.00 0.01 0.06 0.02 -0.06 -0.07 -0.02 -0.02 5 6 0.01 0.01 0.01 -0.04 -0.13 -0.05 0.06 0.06 0.02 6 6 0.00 0.00 -0.01 0.00 -0.04 0.12 -0.02 0.00 -0.03 7 1 0.02 -0.04 0.02 -0.06 0.21 -0.02 -0.06 0.02 -0.04 8 1 -0.04 0.00 0.00 0.25 0.12 -0.30 -0.26 -0.04 0.11 9 1 0.00 0.02 0.01 0.14 -0.16 -0.09 0.08 -0.28 -0.11 10 1 -0.02 -0.05 0.02 0.22 0.47 -0.18 0.06 -0.07 0.00 11 1 0.00 0.01 0.02 0.06 -0.10 -0.12 -0.05 0.07 -0.05 12 1 0.02 -0.01 -0.02 -0.08 -0.09 0.07 0.09 -0.10 -0.10 13 6 0.03 0.01 -0.02 -0.07 0.01 0.00 -0.06 -0.03 0.09 14 8 -0.03 -0.03 -0.02 0.02 0.02 0.00 0.00 0.00 -0.02 15 6 -0.04 0.03 0.01 0.01 0.02 -0.03 0.12 0.15 -0.09 16 6 -0.05 -0.01 0.01 0.03 0.02 0.03 0.19 0.03 -0.03 17 1 -0.03 -0.52 0.01 0.00 -0.19 0.00 0.12 -0.28 -0.20 18 1 0.03 0.76 0.13 0.08 0.14 -0.02 0.06 0.10 -0.06 19 8 0.07 -0.03 0.00 0.01 -0.03 0.00 -0.12 -0.10 0.08 20 1 -0.01 -0.01 0.00 0.00 -0.10 -0.04 -0.13 -0.10 0.15 21 1 0.03 -0.04 -0.01 -0.19 0.24 0.06 -0.08 0.16 0.01 22 1 0.20 0.16 -0.04 0.10 -0.02 0.06 -0.31 -0.11 0.05 23 1 -0.10 0.14 0.12 -0.22 -0.22 -0.15 -0.20 0.40 0.27 31 32 33 A A A Frequencies -- 1103.6226 1121.3521 1129.6879 Red. masses -- 1.7200 1.3051 1.2327 Frc consts -- 1.2343 0.9669 0.9269 IR Inten -- 51.4310 1.4597 13.0728 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.02 0.01 0.02 -0.04 0.02 -0.02 -0.02 2 6 0.05 -0.03 0.02 -0.06 -0.01 0.06 0.01 -0.03 -0.01 3 6 -0.02 0.02 0.01 0.02 -0.05 -0.09 -0.02 0.04 0.02 4 6 0.05 -0.01 0.03 0.02 0.05 0.03 -0.03 -0.03 -0.02 5 6 -0.06 0.01 0.00 0.01 0.00 0.02 0.04 0.05 0.03 6 6 0.01 0.01 -0.03 0.00 0.01 -0.01 -0.01 0.02 -0.05 7 1 0.00 -0.05 0.00 -0.01 -0.16 0.08 0.01 -0.03 -0.02 8 1 0.17 -0.03 0.09 0.09 -0.03 0.20 0.38 -0.07 0.46 9 1 -0.28 0.38 0.18 0.00 0.18 0.04 0.11 -0.14 -0.07 10 1 -0.14 -0.18 0.08 0.04 0.36 -0.07 0.07 0.16 -0.06 11 1 -0.01 -0.02 0.16 0.13 0.05 -0.32 -0.29 0.01 0.38 12 1 -0.03 0.05 0.00 -0.10 0.34 0.24 0.09 -0.09 -0.12 13 6 -0.12 0.01 0.07 -0.01 -0.02 0.02 0.00 -0.04 -0.01 14 8 0.05 0.06 -0.01 0.01 0.01 -0.01 0.02 0.00 -0.01 15 6 0.05 0.07 -0.07 0.01 0.02 -0.01 -0.03 0.00 0.02 16 6 -0.03 -0.01 -0.01 -0.02 0.00 -0.02 -0.02 0.03 0.02 17 1 0.05 -0.14 -0.08 0.00 -0.02 -0.01 -0.03 -0.02 0.04 18 1 0.16 0.01 -0.09 0.02 0.00 -0.01 0.01 0.02 0.01 19 8 0.00 -0.09 0.01 0.00 -0.02 0.01 0.02 0.00 -0.01 20 1 0.14 0.19 -0.12 -0.17 -0.58 0.12 -0.12 -0.20 0.14 21 1 0.16 -0.20 -0.06 0.02 -0.18 0.03 -0.21 0.26 0.11 22 1 -0.05 0.15 0.01 -0.04 0.04 -0.02 -0.05 -0.02 -0.03 23 1 -0.31 -0.40 -0.27 0.09 -0.04 -0.04 -0.05 -0.23 -0.17 34 35 36 A A A Frequencies -- 1144.5387 1156.6428 1171.3838 Red. masses -- 1.2488 1.1255 2.0219 Frc consts -- 0.9639 0.8872 1.6346 IR Inten -- 8.0478 13.4401 182.8370 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.02 0.00 0.02 0.02 0.01 0.01 0.01 2 6 0.05 0.01 -0.03 -0.02 0.00 0.00 -0.06 0.00 -0.02 3 6 -0.07 0.04 -0.02 0.02 0.00 0.01 0.03 0.03 0.01 4 6 0.01 -0.05 0.06 -0.02 -0.02 0.01 0.01 -0.02 -0.01 5 6 0.04 0.02 0.00 0.02 -0.02 -0.04 0.00 0.00 0.01 6 6 0.00 -0.01 0.00 0.00 0.02 0.03 0.00 -0.01 0.00 7 1 0.01 0.30 -0.17 -0.05 0.49 -0.29 -0.05 0.00 -0.01 8 1 -0.16 0.01 -0.08 -0.17 -0.10 0.55 0.14 0.06 -0.28 9 1 -0.15 0.32 0.12 0.07 -0.13 -0.05 -0.19 0.17 0.07 10 1 -0.01 0.32 -0.05 -0.03 -0.17 0.05 -0.08 -0.18 0.04 11 1 -0.05 -0.01 0.12 0.21 0.03 -0.38 0.04 0.02 -0.12 12 1 0.15 -0.38 -0.28 -0.02 -0.03 -0.02 0.01 -0.09 -0.06 13 6 0.02 0.01 0.00 -0.01 -0.02 -0.01 -0.06 -0.04 0.07 14 8 -0.02 -0.01 0.01 0.01 0.00 -0.01 0.12 -0.03 -0.11 15 6 0.01 -0.01 0.00 -0.02 0.00 0.01 -0.10 0.02 0.09 16 6 0.02 -0.01 0.00 -0.02 0.03 0.03 -0.03 0.06 0.05 17 1 0.00 0.02 0.00 -0.01 0.01 0.02 -0.04 -0.12 -0.03 18 1 -0.02 -0.02 0.01 0.02 0.04 0.01 0.09 -0.04 0.01 19 8 -0.01 0.01 0.00 0.02 0.00 -0.01 0.08 0.04 -0.04 20 1 -0.09 -0.39 0.05 0.02 0.07 -0.04 -0.04 -0.09 0.08 21 1 0.17 -0.33 -0.07 0.09 -0.09 -0.04 0.01 0.05 -0.01 22 1 0.00 0.00 0.00 0.00 -0.06 0.01 -0.59 -0.46 0.10 23 1 -0.08 0.08 0.07 -0.07 -0.16 -0.11 -0.01 0.21 0.14 37 38 39 A A A Frequencies -- 1180.8074 1198.4194 1206.4559 Red. masses -- 1.8214 1.3643 1.3881 Frc consts -- 1.4963 1.1545 1.1904 IR Inten -- 31.7310 1.2683 5.9971 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.01 0.00 -0.01 0.01 0.01 0.00 -0.01 2 6 0.16 0.02 0.04 -0.02 -0.02 -0.06 -0.08 0.01 0.03 3 6 -0.07 -0.01 0.00 0.01 -0.05 -0.01 0.06 -0.05 -0.03 4 6 0.01 0.00 0.00 0.00 0.04 0.02 0.00 0.06 0.01 5 6 0.00 0.01 -0.02 0.00 0.00 -0.01 -0.01 -0.02 -0.01 6 6 -0.01 0.01 0.01 0.00 0.01 -0.01 0.00 -0.01 0.01 7 1 0.09 -0.03 0.04 -0.01 -0.24 0.14 -0.03 0.16 -0.12 8 1 -0.48 -0.06 0.14 -0.29 -0.07 0.14 0.01 0.02 -0.05 9 1 0.37 -0.34 -0.15 0.00 -0.05 -0.02 0.07 -0.04 -0.02 10 1 0.11 0.36 -0.10 0.07 0.24 -0.05 0.07 0.21 -0.04 11 1 -0.05 -0.01 0.13 -0.11 -0.02 0.19 -0.20 -0.06 0.31 12 1 0.01 0.10 0.09 -0.07 0.19 0.13 0.03 -0.16 -0.11 13 6 -0.06 -0.01 0.08 0.03 0.06 -0.03 0.01 0.02 0.00 14 8 0.06 0.03 -0.04 0.00 -0.04 -0.02 0.01 -0.01 -0.02 15 6 -0.02 0.02 0.02 -0.02 -0.03 0.02 0.02 0.04 -0.02 16 6 -0.11 -0.06 -0.05 0.08 0.03 0.06 -0.05 0.03 0.01 17 1 0.02 -0.09 -0.10 -0.02 0.10 0.05 0.00 0.16 0.02 18 1 0.11 -0.16 -0.05 -0.06 0.15 0.05 0.01 0.25 0.03 19 8 0.03 0.00 -0.02 0.00 0.03 -0.02 -0.03 -0.06 0.04 20 1 0.06 0.15 -0.06 0.06 0.16 -0.05 0.08 0.22 -0.08 21 1 0.00 -0.11 0.02 0.18 -0.25 -0.10 0.18 -0.18 -0.12 22 1 -0.17 0.05 0.00 -0.19 -0.28 0.08 -0.16 -0.17 0.04 23 1 0.05 0.22 0.16 -0.52 -0.18 -0.09 0.62 -0.11 -0.10 40 41 42 A A A Frequencies -- 1209.7669 1253.3138 1273.8616 Red. masses -- 1.6523 2.1016 1.1927 Frc consts -- 1.4248 1.9450 1.1404 IR Inten -- 19.3661 0.9252 25.0734 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.01 0.00 0.00 -0.04 0.00 -0.01 0.00 2 6 0.12 -0.02 0.03 0.01 0.04 0.14 -0.01 -0.01 0.02 3 6 -0.06 0.06 0.02 0.07 -0.14 -0.06 0.02 0.07 -0.01 4 6 0.00 -0.06 -0.01 0.02 0.14 -0.02 -0.07 0.00 0.05 5 6 0.01 0.02 0.00 -0.03 -0.05 0.03 0.01 0.01 -0.02 6 6 0.01 0.00 -0.01 0.01 -0.01 -0.02 0.00 -0.01 0.00 7 1 0.06 0.01 0.01 -0.01 0.38 -0.26 0.00 0.05 -0.03 8 1 -0.12 0.00 -0.19 -0.11 0.02 0.01 0.18 0.02 -0.06 9 1 0.04 0.01 0.00 -0.05 0.12 0.06 -0.21 -0.20 -0.14 10 1 -0.09 -0.14 0.02 -0.04 -0.16 0.05 0.57 -0.15 0.07 11 1 0.19 0.03 -0.19 -0.16 -0.06 0.22 -0.01 -0.01 0.05 12 1 0.00 0.12 0.09 0.06 -0.19 -0.15 -0.02 0.07 0.05 13 6 0.06 0.11 -0.01 0.02 0.08 0.02 0.00 0.03 0.01 14 8 0.00 -0.04 -0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 15 6 0.03 0.02 -0.02 0.00 -0.01 0.01 0.00 0.00 0.00 16 6 -0.03 -0.02 -0.01 0.00 -0.10 -0.05 0.00 -0.04 -0.01 17 1 0.01 0.32 0.05 0.02 0.02 -0.05 0.01 0.01 -0.04 18 1 -0.06 0.39 0.07 0.02 -0.03 0.00 0.03 -0.01 -0.01 19 8 -0.05 -0.04 0.04 0.01 0.03 -0.02 0.00 0.00 0.00 20 1 -0.08 -0.18 0.10 -0.05 -0.12 0.02 0.12 -0.19 -0.55 21 1 -0.21 0.22 0.13 -0.32 0.31 0.19 -0.04 -0.21 0.26 22 1 -0.33 -0.30 0.08 -0.12 -0.03 0.03 -0.05 -0.02 0.02 23 1 0.11 -0.29 -0.20 -0.46 0.01 0.05 -0.05 0.02 0.02 43 44 45 A A A Frequencies -- 1279.7959 1283.3792 1288.7577 Red. masses -- 1.5399 1.5724 1.1744 Frc consts -- 1.4860 1.5259 1.1492 IR Inten -- 5.0377 19.6102 9.7286 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.01 0.00 -0.04 0.02 0.00 0.02 -0.02 2 6 -0.08 0.00 0.07 0.04 -0.02 0.06 0.00 0.00 0.00 3 6 0.02 0.08 -0.01 0.01 0.00 -0.02 0.02 0.01 -0.01 4 6 0.01 -0.07 0.00 -0.01 0.03 0.01 0.02 -0.01 -0.01 5 6 0.03 0.03 -0.06 0.05 0.03 -0.04 -0.03 -0.01 0.03 6 6 0.00 -0.03 -0.01 0.01 -0.03 -0.03 0.00 0.01 0.01 7 1 -0.02 0.25 -0.16 0.00 0.24 -0.16 0.01 -0.08 0.05 8 1 0.42 0.06 -0.13 -0.33 0.03 -0.40 0.05 -0.01 0.11 9 1 0.04 -0.24 -0.14 -0.10 -0.10 -0.06 -0.18 -0.11 -0.07 10 1 -0.37 0.19 -0.06 -0.11 -0.11 0.05 -0.03 0.11 -0.04 11 1 -0.01 -0.01 0.13 -0.18 0.00 0.22 0.06 0.00 -0.09 12 1 -0.07 0.24 0.19 -0.07 0.27 0.20 0.04 -0.14 -0.11 13 6 0.02 0.08 0.02 0.00 -0.09 -0.03 -0.03 0.01 0.03 14 8 -0.01 -0.01 0.00 -0.01 0.00 0.01 0.03 0.00 -0.02 15 6 0.01 0.00 0.00 0.01 0.04 -0.01 0.06 0.01 -0.05 16 6 0.01 -0.10 -0.03 0.00 0.15 0.03 -0.02 -0.04 0.00 17 1 0.02 -0.04 -0.08 -0.04 -0.26 0.21 -0.08 -0.06 0.60 18 1 0.05 -0.07 -0.02 -0.22 -0.20 0.01 -0.63 -0.01 0.12 19 8 0.00 0.02 -0.01 0.02 -0.02 -0.01 0.01 0.01 -0.01 20 1 -0.05 0.21 0.33 -0.07 -0.13 0.08 0.02 0.11 0.05 21 1 0.12 -0.26 0.06 -0.08 -0.08 0.18 -0.05 -0.11 0.17 22 1 -0.04 -0.01 0.04 0.08 0.01 -0.05 -0.05 0.00 0.02 23 1 -0.15 0.05 0.07 0.00 -0.16 -0.17 -0.02 0.06 0.06 46 47 48 A A A Frequencies -- 1290.3521 1302.6502 1318.7220 Red. masses -- 1.1449 1.6914 1.9860 Frc consts -- 1.1231 1.6910 2.0349 IR Inten -- 30.4116 35.9783 10.1990 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.01 0.00 0.03 -0.03 -0.01 -0.03 0.09 2 6 -0.03 0.00 0.01 0.00 -0.02 0.00 0.03 0.06 -0.16 3 6 -0.05 -0.01 0.03 0.02 0.00 -0.01 -0.05 0.01 0.05 4 6 -0.03 -0.01 0.02 -0.01 -0.03 0.00 0.07 0.15 -0.05 5 6 0.02 0.02 -0.03 -0.01 -0.01 0.02 -0.01 -0.05 -0.02 6 6 0.00 -0.02 -0.01 -0.01 0.02 0.02 0.01 -0.02 -0.01 7 1 -0.01 0.11 -0.07 0.01 -0.13 0.08 -0.01 0.01 0.05 8 1 0.13 0.02 -0.04 -0.03 -0.03 0.06 0.04 -0.03 0.31 9 1 0.50 0.23 0.15 -0.05 0.03 0.01 -0.13 -0.18 -0.07 10 1 0.18 -0.12 0.04 0.05 0.13 -0.04 -0.20 -0.47 0.13 11 1 -0.02 0.00 0.07 0.10 0.00 -0.12 -0.14 -0.06 0.19 12 1 -0.04 0.14 0.10 0.05 -0.17 -0.12 -0.05 0.14 0.12 13 6 0.00 0.03 0.01 0.10 0.10 -0.05 0.02 0.06 0.00 14 8 0.00 -0.01 -0.01 -0.07 -0.05 0.03 -0.01 -0.01 0.00 15 6 0.03 0.02 -0.02 0.00 0.13 0.02 0.01 0.03 0.00 16 6 -0.01 -0.03 0.00 -0.05 0.00 0.03 -0.04 -0.07 0.01 17 1 -0.03 -0.13 0.23 0.04 -0.60 -0.13 0.01 -0.11 0.00 18 1 -0.27 -0.11 0.03 0.03 -0.55 -0.11 -0.03 -0.10 -0.02 19 8 0.01 0.01 -0.01 0.03 -0.02 -0.02 0.00 -0.01 0.00 20 1 0.03 -0.12 -0.18 0.03 0.12 -0.02 -0.14 -0.40 0.13 21 1 0.18 0.25 -0.48 -0.04 0.04 0.04 0.12 -0.24 0.02 22 1 -0.05 -0.03 0.03 -0.13 -0.19 0.05 -0.05 -0.07 0.05 23 1 -0.05 0.02 0.03 0.10 -0.16 -0.11 0.26 0.09 0.09 49 50 51 A A A Frequencies -- 1342.4192 1390.5453 1714.5470 Red. masses -- 1.9047 3.9799 8.6387 Frc consts -- 2.0223 4.5341 14.9622 IR Inten -- 14.0509 7.0050 2.3380 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 -0.08 0.00 -0.12 0.12 -0.09 0.57 -0.02 2 6 -0.03 -0.08 0.11 0.00 0.05 -0.06 0.00 -0.05 0.00 3 6 -0.08 0.08 0.04 0.01 -0.01 0.00 0.00 0.01 0.00 4 6 0.09 0.08 -0.07 0.04 -0.03 -0.05 0.00 -0.01 0.00 5 6 -0.07 -0.05 0.10 -0.17 0.07 0.32 -0.02 0.06 0.01 6 6 0.00 0.03 0.00 0.07 -0.07 -0.28 0.11 -0.57 -0.09 7 1 0.00 -0.06 -0.01 -0.04 0.45 -0.28 -0.07 0.10 0.27 8 1 0.08 0.00 -0.23 -0.01 0.03 -0.03 -0.02 -0.02 0.26 9 1 0.41 -0.41 -0.18 -0.06 0.00 0.00 0.02 -0.01 0.00 10 1 0.00 -0.18 0.03 0.26 0.33 -0.11 0.01 0.02 0.00 11 1 0.03 0.00 -0.12 0.18 0.13 -0.24 -0.08 -0.04 0.23 12 1 0.08 -0.26 -0.23 -0.02 0.27 0.05 0.01 -0.10 0.27 13 6 0.01 -0.02 -0.01 0.04 -0.01 -0.01 0.01 -0.02 0.00 14 8 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 15 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.03 0.05 0.01 -0.01 0.00 0.01 0.01 0.02 0.01 17 1 0.00 0.00 -0.02 0.00 -0.02 -0.02 0.00 0.00 0.00 18 1 0.02 0.00 0.00 0.02 -0.02 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.05 -0.22 0.02 0.10 0.20 -0.10 0.01 0.02 -0.02 21 1 0.28 -0.33 -0.16 0.01 -0.01 -0.01 0.01 -0.01 -0.01 22 1 0.00 0.00 -0.02 -0.07 0.01 -0.06 -0.03 0.02 -0.03 23 1 -0.18 -0.10 -0.09 0.08 0.03 0.02 -0.03 -0.02 -0.01 52 53 54 A A A Frequencies -- 2659.2187 2662.4722 2682.5497 Red. masses -- 1.0798 1.0918 1.0901 Frc consts -- 4.4987 4.5600 4.6216 IR Inten -- 3.4622 21.5462 52.0313 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.02 0.00 0.04 0.00 0.00 0.00 -0.03 0.00 -0.06 4 6 -0.04 0.00 -0.05 0.00 0.00 0.00 -0.03 0.00 -0.04 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.05 -0.01 9 1 0.03 0.18 -0.34 0.00 0.00 0.00 -0.04 -0.27 0.51 10 1 -0.02 0.15 0.53 0.00 0.00 0.00 -0.02 0.10 0.34 11 1 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 -0.05 0.01 -0.07 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 17 1 0.00 0.00 0.00 0.52 0.01 0.07 0.01 0.00 0.00 18 1 0.00 0.00 0.00 0.17 -0.14 0.82 0.00 0.00 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.56 -0.15 0.17 0.00 0.00 0.00 0.40 -0.11 0.12 21 1 -0.31 -0.17 -0.20 0.00 0.00 0.00 0.44 0.25 0.28 22 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 23 1 0.00 -0.01 0.02 0.00 0.01 -0.02 0.00 0.08 -0.11 55 56 57 A A A Frequencies -- 2689.6662 2703.1597 2705.9772 Red. masses -- 1.0667 1.0433 1.0663 Frc consts -- 4.5466 4.4916 4.6002 IR Inten -- 61.8167 47.1908 52.0618 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 2 6 0.00 0.01 0.01 0.00 -0.01 0.00 0.01 -0.07 -0.01 3 6 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.03 -0.05 8 1 0.01 -0.14 -0.02 -0.01 0.15 0.02 -0.07 0.95 0.15 9 1 0.01 0.04 -0.08 0.00 0.00 0.00 0.00 -0.03 0.06 10 1 0.00 -0.01 -0.03 0.00 0.00 -0.01 0.00 0.00 0.01 11 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 13 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 -0.05 -0.01 0.02 0.01 0.00 0.00 16 6 0.00 -0.04 0.06 0.00 0.00 0.00 0.00 -0.01 0.01 17 1 0.04 0.00 0.01 0.81 0.01 0.16 -0.13 0.00 -0.03 18 1 -0.01 0.01 -0.05 -0.14 0.09 -0.50 0.02 -0.01 0.07 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.05 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.07 -0.04 -0.05 0.00 0.00 0.00 -0.02 -0.01 -0.02 22 1 -0.01 0.01 0.02 0.01 -0.01 -0.01 -0.01 0.01 0.02 23 1 -0.02 0.56 -0.79 0.00 -0.02 0.02 0.00 0.09 -0.13 58 59 60 A A A Frequencies -- 2738.5728 2740.4454 2745.3222 Red. masses -- 1.0625 1.0612 1.0480 Frc consts -- 4.6949 4.6958 4.6539 IR Inten -- 72.9446 78.8717 43.4108 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 3 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.04 0.04 -0.02 4 6 0.03 -0.02 -0.02 0.03 -0.02 -0.03 0.01 0.01 0.00 5 6 0.01 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 -0.01 -0.02 -0.01 0.02 0.04 -0.01 0.01 0.02 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.06 -0.01 9 1 0.00 -0.01 0.03 0.00 0.04 -0.10 -0.01 -0.30 0.63 10 1 0.02 0.13 0.49 0.01 0.14 0.53 0.00 0.02 0.06 11 1 0.01 0.12 0.02 -0.01 -0.14 -0.02 0.00 -0.05 -0.01 12 1 0.00 -0.01 0.02 0.00 0.01 -0.01 0.00 -0.02 0.03 13 6 -0.01 0.03 0.05 0.01 -0.02 -0.04 0.00 0.00 -0.01 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.01 0.00 0.00 0.02 0.00 0.00 0.01 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.41 0.10 -0.16 -0.44 0.11 -0.17 -0.07 0.02 -0.03 21 1 -0.01 0.00 -0.01 0.10 0.05 0.07 -0.51 -0.27 -0.37 22 1 0.18 -0.31 -0.63 -0.16 0.27 0.55 -0.03 0.05 0.11 23 1 0.00 0.01 -0.01 0.00 -0.01 0.02 0.00 -0.01 0.02 61 62 63 A A A Frequencies -- 2753.7871 2759.2052 2772.9227 Red. masses -- 1.0719 1.0711 1.0808 Frc consts -- 4.7893 4.8044 4.8965 IR Inten -- 27.8365 123.6986 82.5489 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.01 0.02 0.03 0.02 -0.04 -0.06 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 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.06 -0.01 0.00 0.03 0.00 0.00 0.01 0.00 6 6 0.00 0.02 -0.03 0.00 0.04 -0.04 0.00 0.02 -0.03 7 1 0.02 -0.05 -0.08 0.12 -0.25 -0.40 -0.22 0.44 0.71 8 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.07 0.01 9 1 0.00 0.00 0.01 0.00 0.01 -0.02 0.00 0.01 -0.02 10 1 0.00 0.01 0.03 0.00 0.00 -0.01 0.00 -0.01 -0.02 11 1 0.06 0.84 0.14 -0.03 -0.44 -0.08 -0.01 -0.14 -0.02 12 1 -0.04 -0.29 0.36 -0.06 -0.46 0.58 -0.04 -0.29 0.37 13 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 18 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 21 1 0.00 0.00 0.00 0.02 0.01 0.01 0.02 0.01 0.01 22 1 -0.05 0.08 0.16 0.01 -0.02 -0.04 0.02 -0.03 -0.06 23 1 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 0.01 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 914.157251657.041731790.71579 X 0.99961 0.00344 -0.02758 Y -0.00418 0.99963 -0.02677 Z 0.02748 0.02688 0.99926 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09475 0.05227 0.04837 Rotational constants (GHZ): 1.97421 1.08913 1.00783 1 imaginary frequencies ignored. Zero-point vibrational energy 475237.2 (Joules/Mol) 113.58441 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 151.80 243.89 278.22 318.65 384.74 (Kelvin) 475.29 551.43 579.48 725.00 812.57 876.22 999.61 1076.88 1119.78 1170.51 1180.35 1253.72 1302.88 1334.35 1371.25 1392.34 1408.30 1432.95 1440.30 1463.03 1502.67 1517.32 1539.96 1561.40 1587.86 1613.37 1625.37 1646.73 1664.15 1685.36 1698.92 1724.26 1735.82 1740.58 1803.24 1832.80 1841.34 1846.49 1854.23 1856.53 1874.22 1897.34 1931.44 2000.68 2466.85 3826.02 3830.70 3859.59 3869.82 3889.24 3893.29 3940.19 3942.88 3949.90 3962.08 3969.88 3989.61 Zero-point correction= 0.181008 (Hartree/Particle) Thermal correction to Energy= 0.189574 Thermal correction to Enthalpy= 0.190518 Thermal correction to Gibbs Free Energy= 0.147763 Sum of electronic and zero-point Energies= 0.137454 Sum of electronic and thermal Energies= 0.146019 Sum of electronic and thermal Enthalpies= 0.146963 Sum of electronic and thermal Free Energies= 0.104209 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 118.959 35.589 89.985 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.385 Vibrational 117.182 29.628 19.632 Vibration 1 0.605 1.945 3.350 Vibration 2 0.625 1.880 2.441 Vibration 3 0.635 1.849 2.195 Vibration 4 0.648 1.808 1.947 Vibration 5 0.673 1.733 1.613 Vibration 6 0.713 1.615 1.258 Vibration 7 0.752 1.506 1.026 Vibration 8 0.768 1.464 0.953 Vibration 9 0.859 1.241 0.648 Vibration 10 0.921 1.107 0.514 Vibration 11 0.968 1.013 0.434 Q Log10(Q) Ln(Q) Total Bot 0.108104D-67 -67.966160 -156.497867 Total V=0 0.195746D+16 15.291693 35.210425 Vib (Bot) 0.248727D-81 -81.604276 -187.900790 Vib (Bot) 1 0.194304D+01 0.288483 0.664256 Vib (Bot) 2 0.118905D+01 0.075200 0.173155 Vib (Bot) 3 0.103373D+01 0.014408 0.033175 Vib (Bot) 4 0.892578D+00 -0.049354 -0.113641 Vib (Bot) 5 0.723668D+00 -0.140461 -0.323422 Vib (Bot) 6 0.565496D+00 -0.247571 -0.570053 Vib (Bot) 7 0.470676D+00 -0.327278 -0.753585 Vib (Bot) 8 0.441647D+00 -0.354925 -0.817245 Vib (Bot) 9 0.325028D+00 -0.488080 -1.123845 Vib (Bot) 10 0.273919D+00 -0.562379 -1.294924 Vib (Bot) 11 0.242915D+00 -0.614545 -1.415043 Vib (V=0) 0.450378D+02 1.653577 3.807502 Vib (V=0) 1 0.250634D+01 0.399041 0.918825 Vib (V=0) 2 0.178990D+01 0.252829 0.582160 Vib (V=0) 3 0.164830D+01 0.217037 0.499746 Vib (V=0) 4 0.152308D+01 0.182723 0.420736 Vib (V=0) 5 0.137960D+01 0.139753 0.321793 Vib (V=0) 6 0.125484D+01 0.098589 0.227009 Vib (V=0) 7 0.118668D+01 0.074335 0.171164 Vib (V=0) 8 0.116712D+01 0.067116 0.154541 Vib (V=0) 9 0.109636D+01 0.039952 0.091994 Vib (V=0) 10 0.107012D+01 0.029431 0.067766 Vib (V=0) 11 0.105588D+01 0.023617 0.054379 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.589572D+06 5.770537 13.287152 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000020023 0.000021452 -0.000028731 2 6 0.000001502 0.000010082 -0.000029275 3 6 0.000002551 -0.000050780 -0.000005463 4 6 0.000034811 0.000005612 -0.000011365 5 6 0.043980477 -0.021504795 -0.037513014 6 6 0.000022029 -0.000031287 0.000038442 7 1 0.000011462 -0.000016174 0.000029140 8 1 -0.000010604 0.000025932 0.000014354 9 1 -0.000000448 -0.000003936 0.000011464 10 1 -0.000001615 0.000002330 -0.000002630 11 1 -0.000014917 -0.000008093 -0.000004898 12 1 0.000002767 -0.000000757 0.000000574 13 6 -0.043978152 0.021539532 0.037542500 14 8 0.000046247 -0.000056900 -0.000066586 15 6 0.000012608 0.000039486 -0.000008244 16 6 -0.000069621 0.000032144 0.000032971 17 1 -0.000019056 0.000011082 0.000007390 18 1 -0.000011553 -0.000017533 0.000005965 19 8 0.000018089 -0.000020092 -0.000003123 20 1 -0.000034852 0.000015009 0.000017044 21 1 0.000013181 -0.000005802 -0.000014350 22 1 0.000001877 0.000011485 -0.000001284 23 1 0.000013240 0.000002004 -0.000010881 ------------------------------------------------------------------- Cartesian Forces: Max 0.043980477 RMS 0.010502911 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.052947415 RMS 0.004560109 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 0.00366 0.00528 0.00971 0.01219 Eigenvalues --- 0.01604 0.01621 0.01974 0.02139 0.02273 Eigenvalues --- 0.02412 0.02996 0.03109 0.03249 0.03359 Eigenvalues --- 0.03783 0.03943 0.04287 0.04746 0.04920 Eigenvalues --- 0.05626 0.05732 0.06121 0.06529 0.06628 Eigenvalues --- 0.06919 0.07086 0.07196 0.07778 0.08528 Eigenvalues --- 0.08905 0.09193 0.09963 0.10191 0.10467 Eigenvalues --- 0.12869 0.14951 0.18943 0.22989 0.23752 Eigenvalues --- 0.24105 0.24433 0.25223 0.25249 0.25357 Eigenvalues --- 0.25578 0.26065 0.26394 0.26542 0.27022 Eigenvalues --- 0.27504 0.28691 0.30675 0.31190 0.32090 Eigenvalues --- 0.33002 0.33287 0.34514 0.35765 0.43136 Eigenvalues --- 0.46629 0.621621000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Angle between quadratic step and forces= 59.58 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00042393 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000010 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84097 -0.00220 0.00000 0.00002 0.00002 2.84100 R2 2.54808 -0.00198 0.00000 -0.00003 -0.00003 2.54805 R3 2.04041 0.00003 0.00000 0.00013 0.00013 2.04054 R4 2.92630 -0.00194 0.00000 -0.00011 -0.00011 2.92619 R5 2.10265 -0.00003 0.00000 -0.00007 -0.00007 2.10259 R6 2.94785 -0.00708 0.00000 -0.00018 -0.00018 2.94767 R7 2.92004 -0.00162 0.00000 0.00006 0.00006 2.92010 R8 2.08513 -0.00001 0.00000 -0.00003 -0.00003 2.08510 R9 2.09059 -0.00002 0.00000 -0.00007 -0.00007 2.09052 R10 2.84898 0.00017 0.00000 0.00003 0.00003 2.84901 R11 2.09057 0.00000 0.00000 0.00000 0.00000 2.09057 R12 2.09666 0.00004 0.00000 0.00016 0.00016 2.09682 R13 2.74991 0.00030 0.00000 0.00010 0.00010 2.75001 R14 2.04037 -0.00001 0.00000 -0.00004 -0.00004 2.04033 R15 4.15740 -0.05295 0.00000 0.00000 0.00000 4.15740 R16 2.05008 0.00000 0.00000 -0.00001 -0.00001 2.05007 R17 2.62293 0.00034 0.00000 -0.00002 -0.00002 2.62290 R18 2.84899 0.00173 0.00000 0.00008 0.00008 2.84907 R19 2.02750 0.00001 0.00000 0.00007 0.00007 2.02756 R20 2.75365 0.00005 0.00000 -0.00010 -0.00010 2.75355 R21 2.07402 -0.00002 0.00000 -0.00011 -0.00011 2.07391 R22 2.07570 0.00001 0.00000 0.00004 0.00004 2.07574 R23 2.71271 0.00015 0.00000 0.00006 0.00006 2.71278 R24 2.75654 -0.00049 0.00000 0.00014 0.00014 2.75668 R25 2.09692 0.00001 0.00000 0.00006 0.00006 2.09698 A1 2.03642 -0.00232 0.00000 0.00002 0.00002 2.03644 A2 2.06436 0.00128 0.00000 0.00004 0.00004 2.06440 A3 2.18136 0.00101 0.00000 -0.00007 -0.00007 2.18130 A4 1.90926 0.00407 0.00000 0.00011 0.00011 1.90937 A5 1.93837 -0.00067 0.00000 -0.00019 -0.00019 1.93819 A6 1.91531 -0.00377 0.00000 0.00005 0.00005 1.91536 A7 1.92555 -0.00078 0.00000 -0.00005 -0.00005 1.92551 A8 1.88576 -0.00322 0.00000 -0.00011 -0.00011 1.88566 A9 1.88874 0.00423 0.00000 0.00018 0.00018 1.88891 A10 1.95041 -0.00241 0.00000 -0.00017 -0.00017 1.95023 A11 1.92551 0.00198 0.00000 0.00003 0.00003 1.92554 A12 1.89309 -0.00051 0.00000 0.00007 0.00007 1.89316 A13 1.92679 -0.00091 0.00000 0.00005 0.00005 1.92685 A14 1.91336 0.00236 0.00000 0.00014 0.00014 1.91350 A15 1.85174 -0.00038 0.00000 -0.00011 -0.00011 1.85163 A16 1.94897 0.00026 0.00000 0.00011 0.00011 1.94909 A17 1.92536 0.00060 0.00000 -0.00002 -0.00002 1.92534 A18 1.91206 -0.00075 0.00000 -0.00001 -0.00001 1.91205 A19 1.92596 -0.00127 0.00000 0.00001 0.00001 1.92597 A20 1.90731 0.00112 0.00000 -0.00008 -0.00008 1.90722 A21 1.84101 0.00004 0.00000 -0.00001 -0.00001 1.84100 A22 2.02269 -0.00001 0.00000 0.00002 0.00002 2.02272 A23 2.05762 -0.00035 0.00000 -0.00020 -0.00020 2.05742 A24 1.66765 0.00176 0.00000 0.00017 0.00017 1.66782 A25 2.08940 -0.00033 0.00000 0.00005 0.00005 2.08945 A26 1.72446 0.00237 0.00000 -0.00011 -0.00011 1.72435 A27 1.76514 -0.00262 0.00000 0.00019 0.00019 1.76533 A28 2.04158 0.00012 0.00000 -0.00009 -0.00009 2.04149 A29 2.16106 0.00000 0.00000 0.00006 0.00006 2.16112 A30 2.07989 -0.00014 0.00000 0.00003 0.00003 2.07992 A31 1.87846 -0.00183 0.00000 0.00137 0.00137 1.87983 A32 1.77145 0.00734 0.00000 -0.00024 -0.00024 1.77121 A33 1.72104 -0.00335 0.00000 -0.00039 -0.00039 1.72065 A34 1.90561 -0.00196 0.00000 -0.00013 -0.00013 1.90548 A35 1.95215 0.00109 0.00000 -0.00029 -0.00029 1.95186 A36 2.19084 -0.00084 0.00000 0.00001 0.00001 2.19086 A37 1.88841 0.00099 0.00000 -0.00006 -0.00006 1.88834 A38 1.87351 0.00013 0.00000 -0.00011 -0.00011 1.87340 A39 1.89248 -0.00020 0.00000 0.00029 0.00029 1.89277 A40 1.85160 0.00016 0.00000 -0.00025 -0.00025 1.85135 A41 2.03051 0.00001 0.00000 0.00006 0.00006 2.03057 A42 1.87854 -0.00053 0.00000 0.00014 0.00014 1.87868 A43 1.92849 0.00044 0.00000 -0.00016 -0.00016 1.92833 A44 1.99126 -0.00410 0.00000 0.00024 0.00024 1.99150 A45 1.91305 0.00041 0.00000 0.00003 0.00003 1.91308 A46 1.92961 0.00171 0.00000 0.00014 0.00014 1.92974 A47 1.80740 0.00147 0.00000 -0.00004 -0.00004 1.80736 A48 1.99716 0.00116 0.00000 -0.00022 -0.00022 1.99694 A49 1.81055 -0.00032 0.00000 -0.00019 -0.00019 1.81036 A50 1.89162 -0.00063 0.00000 -0.00020 -0.00020 1.89142 D1 -0.88994 -0.00036 0.00000 -0.00021 -0.00021 -0.89015 D2 -3.01954 -0.00168 0.00000 -0.00011 -0.00011 -3.01964 D3 1.17608 -0.00408 0.00000 -0.00024 -0.00024 1.17584 D4 2.29814 0.00023 0.00000 -0.00007 -0.00007 2.29806 D5 0.16854 -0.00109 0.00000 0.00003 0.00003 0.16857 D6 -1.91903 -0.00349 0.00000 -0.00010 -0.00010 -1.91913 D7 0.04658 -0.00170 0.00000 0.00018 0.00018 0.04676 D8 -3.05587 -0.00112 0.00000 0.00011 0.00011 -3.05576 D9 3.13821 -0.00234 0.00000 0.00003 0.00003 3.13824 D10 0.03575 -0.00176 0.00000 -0.00003 -0.00003 0.03572 D11 0.90495 0.00031 0.00000 0.00001 0.00001 0.90496 D12 3.05561 -0.00112 0.00000 -0.00001 -0.00001 3.05560 D13 -1.20628 -0.00077 0.00000 -0.00009 -0.00009 -1.20638 D14 3.04222 0.00167 0.00000 -0.00017 -0.00017 3.04204 D15 -1.09030 0.00023 0.00000 -0.00020 -0.00020 -1.09050 D16 0.93099 0.00058 0.00000 -0.00028 -0.00028 0.93071 D17 -1.17940 0.00442 0.00000 -0.00005 -0.00005 -1.17945 D18 0.97127 0.00298 0.00000 -0.00007 -0.00007 0.97119 D19 2.99256 0.00333 0.00000 -0.00015 -0.00015 2.99240 D20 -0.99151 -0.00053 0.00000 0.00046 0.00046 -0.99105 D21 1.02586 -0.00091 0.00000 0.00058 0.00058 1.02644 D22 3.01128 -0.00011 0.00000 0.00044 0.00044 3.01173 D23 1.08900 0.00032 0.00000 0.00056 0.00056 1.08957 D24 3.10638 -0.00006 0.00000 0.00067 0.00067 3.10705 D25 -1.19139 0.00073 0.00000 0.00054 0.00054 -1.19084 D26 -3.10919 -0.00006 0.00000 0.00055 0.00055 -3.10864 D27 -1.09182 -0.00044 0.00000 0.00066 0.00066 -1.09116 D28 0.89360 0.00036 0.00000 0.00053 0.00053 0.89413 D29 -0.15126 0.00190 0.00000 0.00005 0.00005 -0.15121 D30 1.99723 0.00088 0.00000 0.00013 0.00013 1.99735 D31 -2.26674 0.00083 0.00000 0.00009 0.00009 -2.26665 D32 -2.30120 0.00170 0.00000 0.00009 0.00009 -2.30111 D33 -0.15272 0.00068 0.00000 0.00017 0.00017 -0.15255 D34 1.86650 0.00063 0.00000 0.00013 0.00013 1.86664 D35 1.94815 0.00128 0.00000 0.00011 0.00011 1.94826 D36 -2.18655 0.00027 0.00000 0.00019 0.00019 -2.18636 D37 -0.16733 0.00022 0.00000 0.00015 0.00015 -0.16718 D38 -0.69409 -0.00116 0.00000 0.00001 0.00001 -0.69408 D39 2.94175 0.00032 0.00000 0.00024 0.00024 2.94200 D40 1.09657 0.00243 0.00000 -0.00002 -0.00002 1.09654 D41 -2.84224 -0.00121 0.00000 -0.00005 -0.00005 -2.84228 D42 0.79361 0.00028 0.00000 0.00018 0.00018 0.79379 D43 -1.05158 0.00239 0.00000 -0.00008 -0.00008 -1.05166 D44 1.42414 -0.00118 0.00000 0.00001 0.00001 1.42416 D45 -1.22320 0.00031 0.00000 0.00025 0.00025 -1.22295 D46 -3.06838 0.00241 0.00000 -0.00002 -0.00002 -3.06840 D47 0.79292 0.00113 0.00000 -0.00019 -0.00019 0.79273 D48 -2.38591 0.00058 0.00000 -0.00013 -0.00013 -2.38604 D49 -2.85245 -0.00039 0.00000 -0.00050 -0.00050 -2.85296 D50 0.25191 -0.00094 0.00000 -0.00044 -0.00044 0.25147 D51 -0.96289 -0.00211 0.00000 -0.00033 -0.00033 -0.96321 D52 2.14147 -0.00267 0.00000 -0.00027 -0.00027 2.14121 D53 -3.09842 -0.00095 0.00000 0.00021 0.00021 -3.09822 D54 -1.09807 -0.00055 0.00000 0.00046 0.00046 -1.09761 D55 1.15495 -0.00011 0.00000 0.00024 0.00024 1.15519 D56 -1.05075 -0.00011 0.00000 0.00025 0.00025 -1.05050 D57 0.94960 0.00028 0.00000 0.00050 0.00050 0.95011 D58 -3.08057 0.00072 0.00000 0.00028 0.00028 -3.08028 D59 1.09248 -0.00049 0.00000 0.00033 0.00033 1.09281 D60 3.09284 -0.00009 0.00000 0.00058 0.00058 3.09342 D61 -0.93733 0.00035 0.00000 0.00036 0.00036 -0.93697 D62 1.76803 0.00500 0.00000 -0.00138 -0.00138 1.76666 D63 -0.14116 -0.00169 0.00000 -0.00170 -0.00170 -0.14287 D64 -2.64320 0.00062 0.00000 -0.00126 -0.00126 -2.64445 D65 0.00542 0.00032 0.00000 -0.00051 -0.00051 0.00491 D66 -2.07286 0.00102 0.00000 -0.00065 -0.00065 -2.07351 D67 2.25210 0.00002 0.00000 -0.00030 -0.00030 2.25180 D68 1.98552 0.00096 0.00000 0.00087 0.00087 1.98638 D69 -0.09276 0.00167 0.00000 0.00073 0.00073 -0.09203 D70 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Maximum Force 0.000042 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.002061 0.001800 NO RMS Displacement 0.000424 0.001200 YES Predicted change in Energy=-2.185619D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-276|Freq|RPM6|ZDO|C9H12O2|KK3015|22-Feb-201 8|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Ti tle Card Required||0,1|C,-0.6062182822,-0.6347280879,1.4795522126|C,-0 .8331674249,-1.1954381793,0.1032357891|C,-2.1375972061,-0.6031244245,- 0.4846223672|C,-2.1525343525,0.9399683323,-0.4050148929|C,-0.997724481 8,1.4665901688,0.4086146572|C,-0.6637195751,0.706685289,1.6038389043|H ,-0.3682795148,-1.3208284278,2.2786028855|H,-0.8901579849,-2.306365828 2,0.1284644546|H,-2.2734013788,-0.9357081723,-1.5279069944|H,-2.138205 1137,1.377139495,-1.4211552284|H,-0.7989860167,2.5273574947,0.37591241 91|H,-0.4428383579,1.237886495,2.5235929528|C,0.5719185021,0.698852068 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Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 22 10:38:14 2018.