Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 19376. 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 09-Feb-2018 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\ex2\hopefully correct\endo prod uct b3.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine, p op=full gfprint ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.60088 0.67114 1.46962 C -0.72403 1.30248 0.09866 C -0.72389 -1.30238 0.09948 C -0.60146 -0.67025 1.47008 H -0.52481 1.31023 2.33466 H -0.52429 -1.30882 2.33539 C 0.42791 0.77927 -0.80234 H 0.4053 1.23348 -1.81057 C 0.42776 -0.77946 -0.80204 H 0.40487 -1.23407 -1.81012 H -0.70671 -2.40837 0.14556 H -0.70718 2.40853 0.14405 C -2.03995 -0.77356 -0.53671 H -2.15591 -1.16614 -1.56069 H -2.9016 -1.15586 0.03883 C -2.03992 0.77302 -0.53735 H -2.15542 1.16465 -1.56175 H -2.90177 1.15592 0.03745 O 1.7228 1.15189 -0.28327 O 1.72307 -1.15189 -0.28368 C 2.3253 -0.00011 0.33563 H 3.38819 -0.00038 0.05985 H 2.10722 -0.00015 1.41287 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5144 estimate D2E/DX2 ! ! R2 R(1,4) 1.3414 estimate D2E/DX2 ! ! R3 R(1,5) 1.0782 estimate D2E/DX2 ! ! R4 R(2,7) 1.5532 estimate D2E/DX2 ! ! R5 R(2,12) 1.1071 estimate D2E/DX2 ! ! R6 R(2,16) 1.5545 estimate D2E/DX2 ! ! R7 R(3,4) 1.5143 estimate D2E/DX2 ! ! R8 R(3,9) 1.5532 estimate D2E/DX2 ! ! R9 R(3,11) 1.1071 estimate D2E/DX2 ! ! R10 R(3,13) 1.5545 estimate D2E/DX2 ! ! R11 R(4,6) 1.0782 estimate D2E/DX2 ! ! R12 R(7,8) 1.1061 estimate D2E/DX2 ! ! R13 R(7,9) 1.5587 estimate D2E/DX2 ! ! R14 R(7,19) 1.444 estimate D2E/DX2 ! ! R15 R(9,10) 1.1061 estimate D2E/DX2 ! ! R16 R(9,20) 1.444 estimate D2E/DX2 ! ! R17 R(13,14) 1.1028 estimate D2E/DX2 ! ! R18 R(13,15) 1.1045 estimate D2E/DX2 ! ! R19 R(13,16) 1.5466 estimate D2E/DX2 ! ! R20 R(16,17) 1.1028 estimate D2E/DX2 ! ! R21 R(16,18) 1.1044 estimate D2E/DX2 ! ! R22 R(19,21) 1.4398 estimate D2E/DX2 ! ! R23 R(20,21) 1.4397 estimate D2E/DX2 ! ! R24 R(21,22) 1.0981 estimate D2E/DX2 ! ! R25 R(21,23) 1.0991 estimate D2E/DX2 ! ! A1 A(2,1,4) 114.6566 estimate D2E/DX2 ! ! A2 A(2,1,5) 119.0097 estimate D2E/DX2 ! ! A3 A(4,1,5) 126.3335 estimate D2E/DX2 ! ! A4 A(1,2,7) 108.9297 estimate D2E/DX2 ! ! A5 A(1,2,12) 112.219 estimate D2E/DX2 ! ! A6 A(1,2,16) 107.2921 estimate D2E/DX2 ! ! A7 A(7,2,12) 110.4278 estimate D2E/DX2 ! ! A8 A(7,2,16) 106.0061 estimate D2E/DX2 ! ! A9 A(12,2,16) 111.7116 estimate D2E/DX2 ! ! A10 A(4,3,9) 108.9573 estimate D2E/DX2 ! ! A11 A(4,3,11) 112.2159 estimate D2E/DX2 ! ! A12 A(4,3,13) 107.269 estimate D2E/DX2 ! ! A13 A(9,3,11) 110.4254 estimate D2E/DX2 ! ! A14 A(9,3,13) 106.0019 estimate D2E/DX2 ! ! A15 A(11,3,13) 111.7171 estimate D2E/DX2 ! ! A16 A(1,4,3) 114.6553 estimate D2E/DX2 ! ! A17 A(1,4,6) 126.3351 estimate D2E/DX2 ! ! A18 A(3,4,6) 119.0096 estimate D2E/DX2 ! ! A19 A(2,7,8) 112.0419 estimate D2E/DX2 ! ! A20 A(2,7,9) 109.6742 estimate D2E/DX2 ! ! A21 A(2,7,19) 111.6928 estimate D2E/DX2 ! ! A22 A(8,7,9) 114.2568 estimate D2E/DX2 ! ! A23 A(8,7,19) 103.8891 estimate D2E/DX2 ! ! A24 A(9,7,19) 104.9559 estimate D2E/DX2 ! ! A25 A(3,9,7) 109.6849 estimate D2E/DX2 ! ! A26 A(3,9,10) 112.0415 estimate D2E/DX2 ! ! A27 A(3,9,20) 111.7105 estimate D2E/DX2 ! ! A28 A(7,9,10) 114.2574 estimate D2E/DX2 ! ! A29 A(7,9,20) 104.9448 estimate D2E/DX2 ! ! A30 A(10,9,20) 103.8703 estimate D2E/DX2 ! ! A31 A(3,13,14) 110.3608 estimate D2E/DX2 ! ! A32 A(3,13,15) 109.2371 estimate D2E/DX2 ! ! A33 A(3,13,16) 109.8975 estimate D2E/DX2 ! ! A34 A(14,13,15) 106.1778 estimate D2E/DX2 ! ! A35 A(14,13,16) 110.8309 estimate D2E/DX2 ! ! A36 A(15,13,16) 110.2659 estimate D2E/DX2 ! ! A37 A(2,16,13) 109.9045 estimate D2E/DX2 ! ! A38 A(2,16,17) 110.3515 estimate D2E/DX2 ! ! A39 A(2,16,18) 109.2417 estimate D2E/DX2 ! ! A40 A(13,16,17) 110.8252 estimate D2E/DX2 ! ! A41 A(13,16,18) 110.2702 estimate D2E/DX2 ! ! A42 A(17,16,18) 106.1769 estimate D2E/DX2 ! ! A43 A(7,19,21) 108.8625 estimate D2E/DX2 ! ! A44 A(9,20,21) 108.8626 estimate D2E/DX2 ! ! A45 A(19,21,20) 106.2682 estimate D2E/DX2 ! ! A46 A(19,21,22) 107.2943 estimate D2E/DX2 ! ! A47 A(19,21,23) 109.7728 estimate D2E/DX2 ! ! A48 A(20,21,22) 107.2568 estimate D2E/DX2 ! ! A49 A(20,21,23) 109.7904 estimate D2E/DX2 ! ! A50 A(22,21,23) 115.9902 estimate D2E/DX2 ! ! D1 D(4,1,2,7) -56.7248 estimate D2E/DX2 ! ! D2 D(4,1,2,12) -179.3179 estimate D2E/DX2 ! ! D3 D(4,1,2,16) 57.6102 estimate D2E/DX2 ! ! D4 D(5,1,2,7) 123.4028 estimate D2E/DX2 ! ! D5 D(5,1,2,12) 0.8098 estimate D2E/DX2 ! ! D6 D(5,1,2,16) -122.2621 estimate D2E/DX2 ! ! D7 D(2,1,4,3) 0.0528 estimate D2E/DX2 ! ! D8 D(2,1,4,6) -179.9711 estimate D2E/DX2 ! ! D9 D(5,1,4,3) 179.9143 estimate D2E/DX2 ! ! D10 D(5,1,4,6) -0.1097 estimate D2E/DX2 ! ! D11 D(1,2,7,8) -178.233 estimate D2E/DX2 ! ! D12 D(1,2,7,9) 53.7814 estimate D2E/DX2 ! ! D13 D(1,2,7,19) -62.1437 estimate D2E/DX2 ! ! D14 D(12,2,7,8) -54.5684 estimate D2E/DX2 ! ! D15 D(12,2,7,9) 177.4459 estimate D2E/DX2 ! ! D16 D(12,2,7,19) 61.5208 estimate D2E/DX2 ! ! D17 D(16,2,7,8) 66.5978 estimate D2E/DX2 ! ! D18 D(16,2,7,9) -61.3878 estimate D2E/DX2 ! ! D19 D(16,2,7,19) -177.3129 estimate D2E/DX2 ! ! D20 D(1,2,16,13) -54.7237 estimate D2E/DX2 ! ! D21 D(1,2,16,17) -177.2433 estimate D2E/DX2 ! ! D22 D(1,2,16,18) 66.3839 estimate D2E/DX2 ! ! D23 D(7,2,16,13) 61.5571 estimate D2E/DX2 ! ! D24 D(7,2,16,17) -60.9624 estimate D2E/DX2 ! ! D25 D(7,2,16,18) -177.3353 estimate D2E/DX2 ! ! D26 D(12,2,16,13) -178.108 estimate D2E/DX2 ! ! D27 D(12,2,16,17) 59.3725 estimate D2E/DX2 ! ! D28 D(12,2,16,18) -57.0004 estimate D2E/DX2 ! ! D29 D(9,3,4,1) 56.6362 estimate D2E/DX2 ! ! D30 D(9,3,4,6) -123.3418 estimate D2E/DX2 ! ! D31 D(11,3,4,1) 179.2436 estimate D2E/DX2 ! ! D32 D(11,3,4,6) -0.7343 estimate D2E/DX2 ! ! D33 D(13,3,4,1) -57.6956 estimate D2E/DX2 ! ! D34 D(13,3,4,6) 122.3264 estimate D2E/DX2 ! ! D35 D(4,3,9,7) -53.7382 estimate D2E/DX2 ! ! D36 D(4,3,9,10) 178.2673 estimate D2E/DX2 ! ! D37 D(4,3,9,20) 62.1904 estimate D2E/DX2 ! ! D38 D(11,3,9,7) -177.4159 estimate D2E/DX2 ! ! D39 D(11,3,9,10) 54.5896 estimate D2E/DX2 ! ! D40 D(11,3,9,20) -61.4873 estimate D2E/DX2 ! ! D41 D(13,3,9,7) 61.4152 estimate D2E/DX2 ! ! D42 D(13,3,9,10) -66.5793 estimate D2E/DX2 ! ! D43 D(13,3,9,20) 177.3438 estimate D2E/DX2 ! ! D44 D(4,3,13,14) 177.2888 estimate D2E/DX2 ! ! D45 D(4,3,13,15) -66.3345 estimate D2E/DX2 ! ! D46 D(4,3,13,16) 54.7605 estimate D2E/DX2 ! ! D47 D(9,3,13,14) 60.9893 estimate D2E/DX2 ! ! D48 D(9,3,13,15) 177.3659 estimate D2E/DX2 ! ! D49 D(9,3,13,16) -61.539 estimate D2E/DX2 ! ! D50 D(11,3,13,14) -59.3431 estimate D2E/DX2 ! ! D51 D(11,3,13,15) 57.0335 estimate D2E/DX2 ! ! D52 D(11,3,13,16) 178.1286 estimate D2E/DX2 ! ! D53 D(2,7,9,3) -0.0196 estimate D2E/DX2 ! ! D54 D(2,7,9,10) 126.7344 estimate D2E/DX2 ! ! D55 D(2,7,9,20) -120.1602 estimate D2E/DX2 ! ! D56 D(8,7,9,3) -126.765 estimate D2E/DX2 ! ! D57 D(8,7,9,10) -0.0109 estimate D2E/DX2 ! ! D58 D(8,7,9,20) 113.0945 estimate D2E/DX2 ! ! D59 D(19,7,9,3) 120.1007 estimate D2E/DX2 ! ! D60 D(19,7,9,10) -113.1452 estimate D2E/DX2 ! ! D61 D(19,7,9,20) -0.0398 estimate D2E/DX2 ! ! D62 D(2,7,19,21) 103.8853 estimate D2E/DX2 ! ! D63 D(8,7,19,21) -135.1561 estimate D2E/DX2 ! ! D64 D(9,7,19,21) -14.885 estimate D2E/DX2 ! ! D65 D(3,9,20,21) -103.8335 estimate D2E/DX2 ! ! D66 D(7,9,20,21) 14.9523 estimate D2E/DX2 ! ! D67 D(10,9,20,21) 135.2106 estimate D2E/DX2 ! ! D68 D(3,13,16,2) -0.013 estimate D2E/DX2 ! ! D69 D(3,13,16,17) 122.2259 estimate D2E/DX2 ! ! D70 D(3,13,16,18) -120.5009 estimate D2E/DX2 ! ! D71 D(14,13,16,2) -122.2629 estimate D2E/DX2 ! ! D72 D(14,13,16,17) -0.024 estimate D2E/DX2 ! ! D73 D(14,13,16,18) 117.2492 estimate D2E/DX2 ! ! D74 D(15,13,16,2) 120.4619 estimate D2E/DX2 ! ! D75 D(15,13,16,17) -117.2991 estimate D2E/DX2 ! ! D76 D(15,13,16,18) -0.0259 estimate D2E/DX2 ! ! D77 D(7,19,21,20) 24.4796 estimate D2E/DX2 ! ! D78 D(7,19,21,22) 138.9686 estimate D2E/DX2 ! ! D79 D(7,19,21,23) -94.1866 estimate D2E/DX2 ! ! D80 D(9,20,21,19) -24.5077 estimate D2E/DX2 ! ! D81 D(9,20,21,22) -139.0223 estimate D2E/DX2 ! ! D82 D(9,20,21,23) 94.1468 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.600883 0.671140 1.469616 2 6 0 -0.724027 1.302480 0.098659 3 6 0 -0.723886 -1.302376 0.099476 4 6 0 -0.601463 -0.670251 1.470078 5 1 0 -0.524810 1.310225 2.334664 6 1 0 -0.524289 -1.308822 2.335392 7 6 0 0.427912 0.779272 -0.802336 8 1 0 0.405300 1.233483 -1.810572 9 6 0 0.427760 -0.779462 -0.802043 10 1 0 0.404867 -1.234068 -1.810124 11 1 0 -0.706709 -2.408371 0.145555 12 1 0 -0.707177 2.408526 0.144051 13 6 0 -2.039954 -0.773558 -0.536709 14 1 0 -2.155905 -1.166139 -1.560689 15 1 0 -2.901598 -1.155856 0.038828 16 6 0 -2.039915 0.773022 -0.537354 17 1 0 -2.155423 1.164653 -1.561753 18 1 0 -2.901769 1.155917 0.037453 19 8 0 1.722804 1.151893 -0.283270 20 8 0 1.723074 -1.151890 -0.283684 21 6 0 2.325304 -0.000109 0.335632 22 1 0 3.388186 -0.000380 0.059852 23 1 0 2.107220 -0.000147 1.412870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514357 0.000000 3 C 2.405656 2.604856 0.000000 4 C 1.341391 2.405718 1.514305 0.000000 5 H 1.078204 2.244875 3.444036 2.162330 0.000000 6 H 2.162333 3.444092 2.244816 1.078192 2.619047 7 C 2.496373 1.553223 2.544241 2.885237 3.321198 8 H 3.476819 2.219302 3.369559 3.924339 4.248997 9 C 2.884924 2.544083 1.553211 2.496750 3.887559 10 H 3.924034 3.369263 2.219307 3.477113 4.951464 11 H 3.353763 3.711188 1.107088 2.187807 4.318940 12 H 2.187906 1.107105 3.711207 3.353862 2.457297 13 C 2.860667 2.538758 1.554482 2.471259 3.857797 14 H 3.869940 3.301180 2.196676 3.442055 4.895572 15 H 3.267776 3.284633 2.183478 2.752255 4.123292 16 C 2.471664 1.554477 2.538654 2.860413 3.291294 17 H 3.442288 2.196556 3.300790 3.869582 4.226364 18 H 2.753212 2.183526 3.284848 3.267830 3.309218 19 O 2.950128 2.481034 3.486578 3.434626 3.454043 20 O 3.434862 3.486893 2.481345 2.951462 4.239191 21 C 3.209216 3.324352 3.324038 3.209676 3.719712 22 H 4.283812 4.313844 4.313456 4.284246 4.712111 23 H 2.790639 3.382299 3.381710 2.790927 3.081292 6 7 8 9 10 6 H 0.000000 7 C 3.887436 0.000000 8 H 4.951411 1.106055 0.000000 9 C 3.321162 1.558734 2.251573 0.000000 10 H 4.249026 2.251601 2.467551 1.106082 0.000000 11 H 2.457167 3.513820 4.280899 2.199615 2.537571 12 H 4.319039 2.199669 2.537495 3.513751 4.280646 13 C 3.291309 2.927832 3.410309 2.481945 2.794782 14 H 4.226343 3.322023 3.518579 2.720365 2.573788 15 H 3.308958 3.941816 4.479374 3.454470 3.789123 16 C 3.857961 2.482020 2.795029 2.927403 3.409591 17 H 4.895551 2.720083 2.573704 3.321081 3.517191 18 H 4.124060 3.454545 3.789184 3.941600 4.478773 19 O 4.238152 1.443960 2.018694 2.382519 3.124268 20 O 3.454682 2.382400 3.123767 1.444035 2.018525 21 C 3.719133 2.345741 3.132787 2.345713 3.132890 22 H 4.711429 3.180322 3.730752 3.180244 3.730816 23 H 3.080344 2.886989 3.848240 2.886825 3.848150 11 12 13 14 15 11 H 0.000000 12 H 4.816897 0.000000 13 C 2.217124 3.516445 0.000000 14 H 2.560191 4.217011 1.102769 0.000000 15 H 2.529372 4.187048 1.104457 1.764828 0.000000 16 C 3.516399 2.217065 1.546580 2.195681 2.189761 17 H 4.216654 2.560157 2.195612 2.330792 2.916059 18 H 4.187377 2.529155 2.189808 2.915873 2.311773 19 O 4.331501 2.768851 4.234376 4.695685 5.178276 20 O 2.768905 4.331933 3.790453 4.083800 4.635906 21 C 3.876720 3.877392 4.518261 5.003688 5.361376 22 H 4.751203 4.752043 5.515287 5.892545 6.395072 23 H 3.914566 3.915666 4.647373 5.326896 5.320894 16 17 18 19 20 16 C 0.000000 17 H 1.102774 0.000000 18 H 1.104447 1.764814 0.000000 19 O 3.790271 4.083543 4.635683 0.000000 20 O 4.234350 4.694952 5.178636 2.303783 0.000000 21 C 4.518293 5.003364 5.361679 1.439845 1.439734 22 H 5.515350 5.892241 6.395394 2.054011 2.053434 23 H 4.647568 5.326844 5.321487 2.086112 2.086235 21 22 23 21 C 0.000000 22 H 1.098077 0.000000 23 H 1.099092 1.863205 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 -0.600883 0.671140 1.469616 2 6 0 -0.724027 1.302480 0.098659 3 6 0 -0.723886 -1.302376 0.099476 4 6 0 -0.601463 -0.670251 1.470078 5 1 0 -0.524810 1.310225 2.334664 6 1 0 -0.524289 -1.308822 2.335392 7 6 0 0.427912 0.779272 -0.802336 8 1 0 0.405300 1.233483 -1.810572 9 6 0 0.427760 -0.779462 -0.802043 10 1 0 0.404867 -1.234068 -1.810124 11 1 0 -0.706709 -2.408371 0.145555 12 1 0 -0.707177 2.408526 0.144051 13 6 0 -2.039954 -0.773558 -0.536709 14 1 0 -2.155905 -1.166139 -1.560689 15 1 0 -2.901598 -1.155856 0.038828 16 6 0 -2.039915 0.773022 -0.537354 17 1 0 -2.155423 1.164653 -1.561753 18 1 0 -2.901769 1.155917 0.037453 19 8 0 1.722804 1.151893 -0.283270 20 8 0 1.723074 -1.151890 -0.283684 21 6 0 2.325304 -0.000109 0.335632 22 1 0 3.388186 -0.000380 0.059852 23 1 0 2.107220 -0.000147 1.412870 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0268729 1.1689645 1.0616053 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.135504346726 1.268271026552 2.777171553098 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -1.135504346726 1.268271026552 2.777171553098 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -1.135504346726 1.268271026552 2.777171553098 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.135504346726 1.268271026552 2.777171553098 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.368212709757 2.461330737308 0.186438283135 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -1.368212709757 2.461330737308 0.186438283135 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -1.368212709757 2.461330737308 0.186438283135 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.368212709757 2.461330737308 0.186438283135 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -1.367946554930 -2.461133718312 0.187982189386 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -1.367946554930 -2.461133718312 0.187982189386 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -1.367946554930 -2.461133718312 0.187982189386 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -1.367946554930 -2.461133718312 0.187982189386 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -1.136600540598 -1.266590600499 2.778044606571 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -1.136600540598 -1.266590600499 2.778044606571 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -1.136600540598 -1.266590600499 2.778044606571 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -1.136600540598 -1.266590600499 2.778044606571 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -0.991747137860 2.475966643527 4.411875364898 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 -0.991747137860 2.475966643527 4.411875364898 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -0.990762888719 -2.473314915688 4.413251085523 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 -0.990762888719 -2.473314915688 4.413251085523 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 0.808636462467 1.472610775627 -1.516195513964 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 22 SP 3 bf 66 - 69 0.808636462467 1.472610775627 -1.516195513964 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 23 SP 1 bf 70 - 73 0.808636462467 1.472610775627 -1.516195513964 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 0.808636462467 1.472610775627 -1.516195513964 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 0.765906026861 2.330945174746 -3.421485431280 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 0.765906026861 2.330945174746 -3.421485431280 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 27 S 6 bf 82 - 82 0.808349046636 -1.472969598373 -1.515641824207 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 28 SP 3 bf 83 - 86 0.808349046636 -1.472969598373 -1.515641824207 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 29 SP 1 bf 87 - 90 0.808349046636 -1.472969598373 -1.515641824207 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 30 D 1 bf 91 - 96 0.808349046636 -1.472969598373 -1.515641824207 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 0.765087494519 -2.332050434133 -3.420638833972 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 0.765087494519 -2.332050434133 -3.420638833972 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -1.335486855061 -4.551161374608 0.275058879863 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 -1.335486855061 -4.551161374608 0.275058879863 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -1.336370698497 4.551454765763 0.272216731759 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 -1.336370698497 4.551454765763 0.272216731759 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 37 S 6 bf 103 - 103 -3.854954586980 -1.461812374340 -1.014233230464 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 38 SP 3 bf 104 - 107 -3.854954586980 -1.461812374340 -1.014233230464 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 39 SP 1 bf 108 - 111 -3.854954586980 -1.461812374340 -1.014233230464 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 40 D 1 bf 112 - 117 -3.854954586980 -1.461812374340 -1.014233230464 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 41 S 3 bf 118 - 118 -4.074070266509 -2.203682936113 -2.949274996016 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 42 S 1 bf 119 - 119 -4.074070266509 -2.203682936113 -2.949274996016 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 43 S 3 bf 120 - 120 -5.483225814548 -2.184250797393 0.073374078879 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 44 S 1 bf 121 - 121 -5.483225814548 -2.184250797393 0.073374078879 0.1612777588D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 -3.854880711586 1.460800268254 -1.015452103820 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 46 SP 3 bf 123 - 126 -3.854880711586 1.460800268254 -1.015452103820 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 47 SP 1 bf 127 - 130 -3.854880711586 1.460800268254 -1.015452103820 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 -3.854880711586 1.460800268254 -1.015452103820 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 49 S 3 bf 137 - 137 -4.073159153156 2.200875616553 -2.951285664622 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 50 S 1 bf 138 - 138 -4.073159153156 2.200875616553 -2.951285664622 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 -5.483548694526 2.184367054026 0.070775705446 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 -5.483548694526 2.184367054026 0.070775705446 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 3.255627756554 2.176762269568 -0.535302929071 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O19 Shell 54 SP 3 bf 142 - 145 3.255627756554 2.176762269568 -0.535302929071 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O19 Shell 55 SP 1 bf 146 - 149 3.255627756554 2.176762269568 -0.535302929071 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 3.255627756554 2.176762269568 -0.535302929071 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 3.256137720328 -2.176756670060 -0.536085275690 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O20 Shell 58 SP 3 bf 157 - 160 3.256137720328 -2.176756670060 -0.536085275690 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O20 Shell 59 SP 1 bf 161 - 164 3.256137720328 -2.176756670060 -0.536085275690 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 3.256137720328 -2.176756670060 -0.536085275690 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 4.394187620464 -0.000206083562 0.634252354024 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C21 Shell 62 SP 3 bf 172 - 175 4.394187620464 -0.000206083562 0.634252354024 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C21 Shell 63 SP 1 bf 176 - 179 4.394187620464 -0.000206083562 0.634252354024 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 4.394187620464 -0.000206083562 0.634252354024 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 6.402743512007 -0.000718320351 0.113103681097 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 6.402743512007 -0.000718320351 0.113103681097 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 3.982068586495 -0.000277868326 2.669937153961 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 3.982068586495 -0.000277868326 2.669937153961 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 673.4054617618 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.89D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.580912638 A.U. after 12 cycles NFock= 12 Conv=0.71D-08 -V/T= 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14339 -19.14337 -10.27056 -10.23982 -10.23964 Alpha occ. eigenvalues -- -10.19464 -10.19461 -10.18922 -10.18903 -10.18419 Alpha occ. eigenvalues -- -10.18335 -1.06231 -0.97503 -0.86207 -0.74935 Alpha occ. eigenvalues -- -0.74903 -0.74085 -0.63568 -0.60870 -0.59306 Alpha occ. eigenvalues -- -0.59198 -0.52572 -0.49655 -0.49611 -0.47693 Alpha occ. eigenvalues -- -0.46113 -0.43032 -0.42447 -0.41246 -0.39984 Alpha occ. eigenvalues -- -0.38820 -0.38001 -0.37522 -0.34914 -0.34172 Alpha occ. eigenvalues -- -0.31703 -0.30653 -0.30442 -0.26336 -0.25404 Alpha occ. eigenvalues -- -0.23230 Alpha virt. eigenvalues -- 0.01464 0.07640 0.09035 0.11843 0.12097 Alpha virt. eigenvalues -- 0.13811 0.13864 0.14089 0.15928 0.16032 Alpha virt. eigenvalues -- 0.16435 0.18109 0.18348 0.19328 0.20299 Alpha virt. eigenvalues -- 0.20975 0.22033 0.22513 0.23280 0.23912 Alpha virt. eigenvalues -- 0.25363 0.28703 0.30586 0.34317 0.40805 Alpha virt. eigenvalues -- 0.41237 0.48275 0.50692 0.52661 0.53346 Alpha virt. eigenvalues -- 0.53519 0.56052 0.56512 0.58066 0.59860 Alpha virt. eigenvalues -- 0.60458 0.61553 0.63634 0.64232 0.65560 Alpha virt. eigenvalues -- 0.68559 0.68662 0.70681 0.73110 0.74875 Alpha virt. eigenvalues -- 0.79247 0.80433 0.81917 0.82141 0.84068 Alpha virt. eigenvalues -- 0.84226 0.85032 0.85278 0.85971 0.86769 Alpha virt. eigenvalues -- 0.88542 0.89101 0.90080 0.91514 0.93342 Alpha virt. eigenvalues -- 0.94731 0.95282 0.97230 0.98319 1.01656 Alpha virt. eigenvalues -- 1.06282 1.10877 1.11568 1.14442 1.17299 Alpha virt. eigenvalues -- 1.19061 1.21371 1.26275 1.28301 1.30335 Alpha virt. eigenvalues -- 1.39419 1.39425 1.47790 1.48995 1.50905 Alpha virt. eigenvalues -- 1.58517 1.62203 1.64348 1.68468 1.70480 Alpha virt. eigenvalues -- 1.70814 1.71072 1.74902 1.75302 1.76011 Alpha virt. eigenvalues -- 1.80424 1.82723 1.83027 1.86346 1.86751 Alpha virt. eigenvalues -- 1.92172 1.95436 1.96241 1.96592 1.98479 Alpha virt. eigenvalues -- 2.02642 2.03334 2.05958 2.06138 2.10107 Alpha virt. eigenvalues -- 2.10347 2.13490 2.20959 2.21988 2.22734 Alpha virt. eigenvalues -- 2.24065 2.27090 2.29015 2.30065 2.36055 Alpha virt. eigenvalues -- 2.39389 2.40471 2.43582 2.43891 2.46800 Alpha virt. eigenvalues -- 2.47797 2.54223 2.59416 2.61441 2.65754 Alpha virt. eigenvalues -- 2.66303 2.69376 2.69577 2.70082 2.74808 Alpha virt. eigenvalues -- 2.77585 2.84219 2.86885 2.89199 2.92733 Alpha virt. eigenvalues -- 2.97421 3.13466 4.00073 4.17405 4.18047 Alpha virt. eigenvalues -- 4.26865 4.30007 4.42945 4.43207 4.56432 Alpha virt. eigenvalues -- 4.56625 4.71917 4.98222 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14339 -19.14337 -10.27056 -10.23982 -10.23964 1 1 C 1S -0.00002 0.00000 -0.00006 -0.00011 -0.00021 2 2S -0.00005 -0.00004 -0.00013 -0.00025 -0.00059 3 2PX -0.00002 0.00004 -0.00006 -0.00001 0.00004 4 2PY 0.00002 0.00004 0.00004 0.00007 -0.00006 5 2PZ 0.00002 -0.00001 0.00002 0.00016 0.00025 6 3S 0.00028 0.00010 0.00101 -0.00014 0.00294 7 3PX 0.00004 0.00001 0.00004 -0.00002 0.00005 8 3PY -0.00009 -0.00002 0.00010 -0.00036 -0.00227 9 3PZ -0.00015 -0.00013 -0.00053 -0.00036 -0.00104 10 4XX -0.00004 0.00002 -0.00011 -0.00008 -0.00017 11 4YY -0.00003 0.00003 -0.00005 -0.00008 -0.00020 12 4ZZ -0.00002 0.00001 -0.00002 -0.00008 -0.00015 13 4XY -0.00001 0.00001 0.00001 -0.00006 -0.00009 14 4XZ 0.00000 -0.00002 0.00001 -0.00008 -0.00012 15 4YZ 0.00000 -0.00001 -0.00003 -0.00003 0.00007 16 2 C 1S 0.00000 0.00002 0.00005 0.00129 0.00137 17 2S -0.00001 0.00009 0.00020 -0.00022 -0.00047 18 2PX -0.00001 0.00007 -0.00003 -0.00008 0.00020 19 2PY 0.00001 -0.00002 -0.00003 0.00004 0.00002 20 2PZ -0.00001 0.00002 0.00000 0.00000 -0.00030 21 3S -0.00013 0.00005 -0.00135 0.00321 0.00618 22 3PX -0.00001 -0.00040 -0.00021 0.00171 0.00282 23 3PY 0.00007 0.00014 0.00075 -0.00042 -0.00164 24 3PZ -0.00008 -0.00025 -0.00046 -0.00054 -0.00021 25 4XX -0.00002 0.00000 0.00001 -0.00021 -0.00013 26 4YY -0.00002 0.00003 0.00002 -0.00012 -0.00021 27 4ZZ 0.00000 0.00003 0.00004 -0.00024 -0.00027 28 4XY 0.00000 0.00003 0.00003 -0.00001 -0.00008 29 4XZ -0.00001 0.00001 -0.00003 0.00006 0.00007 30 4YZ 0.00001 0.00000 0.00003 -0.00003 -0.00002 31 3 C 1S 0.00002 0.00000 0.00005 0.00139 -0.00128 32 2S 0.00009 0.00002 0.00020 -0.00025 0.00046 33 2PX 0.00007 0.00001 -0.00003 -0.00006 -0.00021 34 2PY 0.00002 -0.00001 0.00003 -0.00004 0.00002 35 2PZ 0.00002 0.00000 0.00000 -0.00002 0.00030 36 3S 0.00009 -0.00011 -0.00135 0.00365 -0.00594 37 3PX -0.00037 -0.00014 -0.00021 0.00190 -0.00269 38 3PY -0.00011 -0.00011 -0.00074 0.00054 -0.00160 39 3PZ -0.00021 -0.00015 -0.00046 -0.00055 0.00017 40 4XX 0.00001 -0.00002 0.00001 -0.00022 0.00011 41 4YY 0.00003 -0.00001 0.00002 -0.00013 0.00020 42 4ZZ 0.00002 0.00001 0.00004 -0.00026 0.00025 43 4XY -0.00003 -0.00001 -0.00003 0.00002 -0.00008 44 4XZ 0.00002 -0.00001 -0.00003 0.00006 -0.00006 45 4YZ 0.00000 -0.00001 -0.00003 0.00003 -0.00002 46 4 C 1S 0.00000 -0.00001 -0.00006 -0.00013 0.00020 47 2S -0.00003 -0.00006 -0.00013 -0.00029 0.00057 48 2PX 0.00004 0.00000 -0.00006 0.00000 -0.00004 49 2PY -0.00003 -0.00003 -0.00004 -0.00007 -0.00006 50 2PZ -0.00002 0.00001 0.00002 0.00017 -0.00024 51 3S 0.00000 0.00029 0.00100 0.00005 -0.00294 52 3PX -0.00001 0.00004 0.00005 -0.00002 -0.00005 53 3PY -0.00001 0.00009 -0.00011 0.00051 -0.00224 54 3PZ -0.00008 -0.00018 -0.00052 -0.00042 0.00101 55 4XX 0.00003 -0.00003 -0.00011 -0.00009 0.00016 56 4YY 0.00003 -0.00002 -0.00005 -0.00009 0.00019 57 4ZZ 0.00002 -0.00002 -0.00002 -0.00009 0.00015 58 4XY -0.00002 0.00001 -0.00001 0.00007 -0.00008 59 4XZ -0.00002 -0.00001 0.00001 -0.00009 0.00011 60 4YZ 0.00000 0.00000 0.00003 0.00003 0.00008 61 5 H 1S 0.00001 0.00000 0.00001 0.00008 0.00009 62 2S 0.00004 0.00008 0.00000 0.00025 0.00063 63 6 H 1S 0.00000 0.00001 0.00001 0.00009 -0.00009 64 2S 0.00006 0.00006 0.00000 0.00029 -0.00061 65 7 C 1S -0.00001 0.00000 -0.00021 0.67728 0.72667 66 2S 0.00001 0.00016 -0.00042 0.03377 0.03764 67 2PX -0.00008 0.00030 -0.00001 0.00036 0.00026 68 2PY -0.00002 0.00013 0.00015 -0.00010 0.00002 69 2PZ -0.00004 0.00011 -0.00003 0.00037 0.00047 70 3S 0.00060 -0.00181 0.00127 -0.00974 -0.02592 71 3PX 0.00065 -0.00135 0.00063 0.00022 0.00000 72 3PY 0.00000 -0.00047 -0.00049 -0.00089 0.00481 73 3PZ 0.00029 -0.00027 0.00088 -0.00142 -0.00474 74 4XX -0.00008 0.00022 0.00008 -0.00592 -0.00606 75 4YY -0.00007 0.00007 -0.00008 -0.00619 -0.00599 76 4ZZ -0.00003 0.00005 -0.00008 -0.00587 -0.00590 77 4XY -0.00001 0.00010 -0.00004 0.00005 -0.00001 78 4XZ -0.00002 0.00008 0.00013 0.00006 0.00005 79 4YZ 0.00000 0.00005 -0.00001 -0.00012 0.00001 80 8 H 1S -0.00001 0.00011 0.00005 -0.00020 0.00012 81 2S 0.00006 0.00008 0.00024 0.00147 0.00103 82 9 C 1S 0.00000 -0.00001 -0.00021 0.72633 -0.67765 83 2S 0.00015 0.00006 -0.00042 0.03631 -0.03519 84 2PX 0.00031 0.00002 -0.00001 0.00038 -0.00024 85 2PY -0.00013 -0.00002 -0.00015 0.00010 0.00003 86 2PZ 0.00012 -0.00001 -0.00003 0.00040 -0.00044 87 3S -0.00190 0.00000 0.00126 -0.01153 0.02517 88 3PX -0.00149 0.00019 0.00063 0.00022 0.00001 89 3PY 0.00044 0.00015 0.00049 0.00055 0.00487 90 3PZ -0.00035 0.00019 0.00088 -0.00175 0.00463 91 4XX 0.00024 -0.00001 0.00008 -0.00633 0.00563 92 4YY 0.00009 -0.00005 -0.00008 -0.00659 0.00555 93 4ZZ 0.00006 -0.00001 -0.00008 -0.00626 0.00548 94 4XY -0.00009 -0.00002 0.00004 -0.00005 -0.00001 95 4XZ 0.00008 0.00001 0.00013 0.00006 -0.00004 96 4YZ -0.00005 -0.00002 0.00001 0.00012 0.00002 97 10 H 1S 0.00011 0.00002 0.00005 -0.00019 -0.00014 98 2S 0.00006 0.00009 0.00024 0.00154 -0.00092 99 11 H 1S 0.00002 0.00000 0.00001 -0.00018 0.00014 100 2S -0.00006 -0.00003 -0.00021 0.00005 -0.00002 101 12 H 1S 0.00000 0.00002 0.00001 -0.00017 -0.00016 102 2S -0.00001 -0.00007 -0.00021 0.00004 0.00002 103 13 C 1S 0.00003 0.00001 -0.00001 -0.00007 0.00007 104 2S 0.00014 0.00001 -0.00005 -0.00017 0.00019 105 2PX 0.00004 0.00000 0.00001 -0.00011 0.00013 106 2PY 0.00001 0.00002 -0.00002 -0.00002 -0.00004 107 2PZ -0.00002 0.00000 0.00004 0.00008 -0.00002 108 3S -0.00082 0.00000 0.00020 0.00046 -0.00042 109 3PX -0.00050 0.00004 0.00024 0.00043 -0.00081 110 3PY -0.00002 0.00011 0.00011 -0.00010 0.00039 111 3PZ 0.00010 -0.00005 -0.00002 -0.00042 0.00079 112 4XX 0.00002 0.00001 0.00003 0.00001 0.00000 113 4YY 0.00005 0.00002 -0.00002 -0.00006 0.00008 114 4ZZ 0.00005 0.00002 -0.00001 -0.00006 0.00008 115 4XY 0.00001 0.00002 0.00001 -0.00002 -0.00003 116 4XZ -0.00001 0.00000 0.00002 -0.00004 0.00005 117 4YZ 0.00000 0.00000 0.00001 -0.00002 0.00005 118 14 H 1S 0.00007 0.00000 -0.00003 -0.00005 0.00010 119 2S 0.00005 0.00001 0.00000 -0.00038 0.00048 120 15 H 1S 0.00000 0.00001 0.00002 0.00000 -0.00003 121 2S -0.00014 0.00003 0.00009 0.00043 -0.00058 122 16 C 1S -0.00001 0.00003 -0.00001 -0.00007 -0.00007 123 2S -0.00003 0.00014 -0.00005 -0.00016 -0.00020 124 2PX -0.00001 0.00004 0.00001 -0.00010 -0.00014 125 2PY -0.00002 -0.00001 0.00002 0.00002 -0.00004 126 2PZ 0.00001 -0.00002 0.00004 0.00008 0.00002 127 3S 0.00026 -0.00078 0.00020 0.00044 0.00045 128 3PX 0.00020 -0.00046 0.00024 0.00038 0.00084 129 3PY -0.00011 -0.00001 -0.00011 0.00007 0.00040 130 3PZ -0.00008 0.00008 -0.00002 -0.00037 -0.00081 131 4XX 0.00000 0.00002 0.00003 0.00001 0.00000 132 4YY 0.00000 0.00005 -0.00002 -0.00005 -0.00009 133 4ZZ 0.00000 0.00006 -0.00001 -0.00005 -0.00008 134 4XY -0.00001 -0.00001 -0.00001 0.00002 -0.00003 135 4XZ 0.00001 -0.00001 0.00002 -0.00003 -0.00006 136 4YZ 0.00000 0.00000 -0.00001 0.00002 0.00005 137 17 H 1S -0.00003 0.00006 -0.00003 -0.00004 -0.00011 138 2S -0.00001 0.00005 0.00000 -0.00035 -0.00050 139 18 H 1S 0.00001 0.00000 0.00002 0.00000 0.00003 140 2S 0.00007 -0.00012 0.00009 0.00039 0.00061 141 19 O 1S -0.16008 0.97972 -0.00010 -0.00006 -0.00019 142 2S -0.00410 0.02538 -0.00015 -0.00009 -0.00066 143 2PX 0.00006 -0.00034 -0.00009 0.00008 0.00006 144 2PY 0.00014 -0.00077 0.00002 0.00000 0.00002 145 2PZ -0.00001 0.00012 -0.00005 0.00006 -0.00001 146 3S -0.00214 0.01295 0.00201 0.00103 0.00552 147 3PX 0.00018 -0.00036 0.00064 -0.00055 -0.00153 148 3PY -0.00006 -0.00045 -0.00003 0.00036 -0.00062 149 3PZ 0.00003 -0.00010 0.00033 -0.00035 -0.00002 150 4XX 0.00134 -0.00811 -0.00025 -0.00034 -0.00057 151 4YY 0.00128 -0.00817 -0.00052 -0.00002 -0.00049 152 4ZZ 0.00133 -0.00809 -0.00010 -0.00016 -0.00041 153 4XY -0.00001 0.00000 0.00015 -0.00007 -0.00009 154 4XZ -0.00002 -0.00004 -0.00016 -0.00019 -0.00027 155 4YZ -0.00001 0.00003 0.00023 0.00000 -0.00009 156 20 O 1S 0.97972 0.16009 -0.00010 -0.00007 0.00018 157 2S 0.02536 0.00419 -0.00015 -0.00014 0.00065 158 2PX -0.00034 -0.00005 -0.00009 0.00008 -0.00005 159 2PY 0.00078 0.00011 -0.00002 0.00000 0.00002 160 2PZ 0.00011 0.00003 -0.00005 0.00006 0.00001 161 3S 0.01296 0.00210 0.00201 0.00141 -0.00543 162 3PX -0.00040 0.00006 0.00064 -0.00065 0.00149 163 3PY 0.00041 0.00020 0.00003 -0.00032 -0.00064 164 3PZ -0.00010 -0.00001 0.00033 -0.00035 -0.00001 165 4XX -0.00812 -0.00131 -0.00025 -0.00038 0.00054 166 4YY -0.00815 -0.00139 -0.00052 -0.00006 0.00048 167 4ZZ -0.00810 -0.00132 -0.00010 -0.00019 0.00040 168 4XY 0.00000 0.00001 -0.00015 0.00008 -0.00009 169 4XZ -0.00003 -0.00003 -0.00016 -0.00021 0.00026 170 4YZ -0.00003 0.00000 -0.00023 0.00001 -0.00009 171 21 C 1S 0.00002 0.00002 0.99307 0.00008 0.00000 172 2S 0.00019 0.00027 0.04861 -0.00070 -0.00002 173 2PX -0.00010 -0.00014 -0.00070 0.00006 0.00000 174 2PY -0.00033 0.00024 0.00000 0.00001 -0.00018 175 2PZ -0.00013 -0.00017 -0.00055 -0.00008 0.00000 176 3S -0.00172 -0.00239 -0.01441 0.00286 0.00010 177 3PX 0.00033 0.00046 0.00115 -0.00176 -0.00006 178 3PY 0.00090 -0.00065 0.00000 0.00000 -0.00002 179 3PZ 0.00046 0.00064 0.00023 -0.00024 -0.00001 180 4XX 0.00007 0.00010 -0.00870 0.00004 0.00000 181 4YY 0.00024 0.00033 -0.00876 -0.00007 0.00000 182 4ZZ 0.00008 0.00010 -0.00873 -0.00012 0.00000 183 4XY 0.00011 -0.00008 0.00000 0.00000 0.00001 184 4XZ 0.00005 0.00008 -0.00003 0.00019 0.00001 185 4YZ 0.00015 -0.00011 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15 4YZ -0.00010 0.00018 -0.00004 -0.00003 0.00014 16 2 C 1S -0.64911 0.75179 -0.01232 0.01207 -0.00838 17 2S -0.03523 0.03818 -0.00074 0.00073 -0.00038 18 2PX 0.00010 -0.00002 0.00008 0.00011 -0.00003 19 2PY 0.00081 -0.00029 0.00002 0.00002 -0.00002 20 2PZ 0.00004 0.00002 0.00001 0.00014 -0.00006 21 3S 0.02899 -0.01699 0.00261 -0.00353 0.00123 22 3PX 0.00062 -0.00033 -0.00121 0.00118 0.00032 23 3PY -0.00972 0.00203 -0.00002 0.00031 -0.00001 24 3PZ -0.00006 0.00000 -0.00065 0.00058 0.00120 25 4XX 0.00534 -0.00672 -0.00010 0.00008 -0.00001 26 4YY 0.00509 -0.00641 0.00005 0.00003 0.00010 27 4ZZ 0.00523 -0.00665 -0.00005 0.00003 -0.00014 28 4XY -0.00005 0.00003 -0.00004 0.00004 -0.00002 29 4XZ -0.00001 0.00000 -0.00006 0.00008 0.00000 30 4YZ -0.00005 0.00001 -0.00001 0.00001 0.00003 31 3 C 1S 0.75226 0.64857 -0.01226 -0.01211 -0.00834 32 2S 0.04045 0.03261 -0.00073 -0.00073 -0.00038 33 2PX -0.00011 0.00000 0.00008 -0.00011 -0.00003 34 2PY 0.00085 0.00016 -0.00002 0.00002 0.00002 35 2PZ 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153 4XY -0.17332 -0.00979 0.21120 0.12165 0.11428 154 4XZ -0.18339 0.24645 0.20105 0.00082 -0.07085 155 4YZ 0.19405 0.13676 0.09684 -0.03370 -0.25353 156 20 O 1S 0.00337 -0.02518 -0.01105 0.02173 0.01137 157 2S -0.09586 0.24745 -0.02635 0.19083 0.08514 158 2PX 0.05300 -0.12674 0.07889 0.03646 -0.01971 159 2PY -0.03872 0.11342 0.03294 0.03175 -0.03317 160 2PZ -0.01097 -0.11080 0.05659 -0.03316 0.06280 161 3S 0.01164 0.08492 0.28133 -0.73768 -0.42340 162 3PX -0.09970 0.00708 -0.23008 0.08120 0.26799 163 3PY 0.01995 -0.07871 0.04927 -0.21126 0.03935 164 3PZ -0.00105 0.29971 -0.12294 0.17198 -0.16047 165 4XX -0.09558 -0.07039 -0.23785 -0.17363 0.09503 166 4YY -0.04581 -0.04590 0.03441 -0.04765 0.16301 167 4ZZ 0.12638 0.08647 0.14265 0.37485 -0.20255 168 4XY -0.17635 -0.01025 -0.21082 -0.11987 0.11640 169 4XZ 0.18380 -0.24631 0.20149 0.00241 0.07057 170 4YZ 0.19481 0.13660 -0.09728 0.02944 -0.25357 171 21 C 1S 0.00068 0.00008 -0.01137 -0.00460 0.00008 172 2S 0.01212 0.00175 0.12818 0.23111 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0.71115 108 3S 0.59791 109 3PX 0.29527 110 3PY 0.27091 111 3PZ 0.32294 112 4XX 0.00115 113 4YY -0.00241 114 4ZZ 0.00518 115 4XY 0.00705 116 4XZ 0.00731 117 4YZ 0.00693 118 14 H 1S 0.52932 119 2S 0.33567 120 15 H 1S 0.52800 121 2S 0.32799 122 16 C 1S 1.99223 123 2S 0.67954 124 2PX 0.69436 125 2PY 0.68499 126 2PZ 0.71115 127 3S 0.59790 128 3PX 0.29530 129 3PY 0.27089 130 3PZ 0.32293 131 4XX 0.00116 132 4YY -0.00241 133 4ZZ 0.00519 134 4XY 0.00706 135 4XZ 0.00729 136 4YZ 0.00692 137 17 H 1S 0.52932 138 2S 0.33566 139 18 H 1S 0.52800 140 2S 0.32799 141 19 O 1S 1.99239 142 2S 0.89556 143 2PX 0.87875 144 2PY 0.95704 145 2PZ 1.06402 146 3S 1.03000 147 3PX 0.48978 148 3PY 0.57318 149 3PZ 0.63213 150 4XX 0.00533 151 4YY -0.00318 152 4ZZ -0.01072 153 4XY 0.00715 154 4XZ 0.00326 155 4YZ 0.00529 156 20 O 1S 1.99239 157 2S 0.89557 158 2PX 0.87866 159 2PY 0.95713 160 2PZ 1.06402 161 3S 1.02998 162 3PX 0.48971 163 3PY 0.57321 164 3PZ 0.63216 165 4XX 0.00534 166 4YY -0.00318 167 4ZZ -0.01072 168 4XY 0.00715 169 4XZ 0.00326 170 4YZ 0.00529 171 21 C 1S 1.99201 172 2S 0.71260 173 2PX 0.71791 174 2PY 0.52624 175 2PZ 0.72055 176 3S 0.46052 177 3PX 0.23984 178 3PY 0.11451 179 3PZ 0.23531 180 4XX 0.01268 181 4YY 0.00215 182 4ZZ 0.01381 183 4XY 0.01652 184 4XZ 0.00731 185 4YZ 0.01949 186 22 H 1S 0.53932 187 2S 0.31521 188 23 H 1S 0.53951 189 2S 0.32558 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.947575 0.358599 -0.042502 0.660071 0.369103 -0.046755 2 C 0.358599 5.078340 0.006077 -0.042514 -0.044144 0.005173 3 C -0.042502 0.006077 5.078363 0.358606 0.005174 -0.044147 4 C 0.660071 -0.042514 0.358606 4.947622 -0.046765 0.369095 5 H 0.369103 -0.044144 0.005174 -0.046765 0.589153 -0.006060 6 H -0.046755 0.005173 -0.044147 0.369095 -0.006060 0.589128 7 C -0.026535 0.340514 -0.047080 -0.027366 0.002325 0.000098 8 H 0.005471 -0.057043 0.002812 0.000678 -0.000168 0.000017 9 C -0.027327 -0.047114 0.340575 -0.026551 0.000099 0.002319 10 H 0.000677 0.002813 -0.057036 0.005470 0.000017 -0.000168 11 H 0.005949 0.000119 0.369034 -0.036222 -0.000128 -0.005898 12 H -0.036217 0.369030 0.000118 0.005951 -0.005899 -0.000128 13 C -0.031534 -0.043263 0.324223 -0.031767 -0.000075 0.003129 14 H 0.000992 0.001162 -0.035444 0.005330 0.000019 -0.000189 15 H 0.002189 0.001580 -0.025619 -0.004834 -0.000019 0.000596 16 C -0.031801 0.324361 -0.043316 -0.031465 0.003123 -0.000073 17 H 0.005333 -0.035467 0.001163 0.000989 -0.000189 0.000019 18 H -0.004820 -0.025616 0.001587 0.002183 0.000597 -0.000019 19 O 0.005849 -0.050814 0.000024 -0.001084 0.000196 -0.000030 20 O -0.001080 0.000031 -0.050754 0.005823 -0.000030 0.000196 21 C -0.000434 -0.000435 -0.000445 -0.000429 -0.000156 -0.000157 22 H 0.000436 -0.000393 -0.000393 0.000435 -0.000003 -0.000003 23 H 0.001975 0.002880 0.002878 0.001987 0.000415 0.000418 7 8 9 10 11 12 1 C -0.026535 0.005471 -0.027327 0.000677 0.005949 -0.036217 2 C 0.340514 -0.057043 -0.047114 0.002813 0.000119 0.369030 3 C -0.047080 0.002812 0.340575 -0.057036 0.369034 0.000118 4 C -0.027366 0.000678 -0.026551 0.005470 -0.036222 0.005951 5 H 0.002325 -0.000168 0.000099 0.000017 -0.000128 -0.005899 6 H 0.000098 0.000017 0.002319 -0.000168 -0.005898 -0.000128 7 C 4.900763 0.365968 0.324460 -0.032234 0.005010 -0.035636 8 H 0.365968 0.615784 -0.032241 -0.004916 -0.000145 -0.003875 9 C 0.324460 -0.032241 4.900708 0.365988 -0.035644 0.005011 10 H -0.032234 -0.004916 0.365988 0.615735 -0.003872 -0.000145 11 H 0.005010 -0.000145 -0.035644 -0.003872 0.604973 0.000002 12 H -0.035636 -0.003875 0.005011 -0.000145 0.000002 0.604989 13 C -0.015262 0.000282 -0.036231 0.000319 -0.035470 0.005141 14 H 0.001406 -0.000351 -0.004650 0.005105 -0.001910 -0.000145 15 H 0.000212 0.000020 0.003856 -0.000217 -0.002444 -0.000131 16 C -0.036241 0.000318 -0.015266 0.000280 0.005141 -0.035483 17 H -0.004651 0.005108 0.001406 -0.000351 -0.000145 -0.001908 18 H 0.003855 -0.000217 0.000212 0.000020 -0.000131 -0.002448 19 O 0.239212 -0.042999 -0.036138 0.002225 -0.000059 0.000563 20 O -0.036152 0.002222 0.239207 -0.043008 0.000564 -0.000059 21 C -0.054800 0.006338 -0.054800 0.006345 -0.000358 -0.000357 22 H 0.003505 0.000139 0.003517 0.000137 -0.000002 -0.000002 23 H 0.000767 -0.000474 0.000756 -0.000473 0.000105 0.000105 13 14 15 16 17 18 1 C -0.031534 0.000992 0.002189 -0.031801 0.005333 -0.004820 2 C -0.043263 0.001162 0.001580 0.324361 -0.035467 -0.025616 3 C 0.324223 -0.035444 -0.025619 -0.043316 0.001163 0.001587 4 C -0.031767 0.005330 -0.004834 -0.031465 0.000989 0.002183 5 H -0.000075 0.000019 -0.000019 0.003123 -0.000189 0.000597 6 H 0.003129 -0.000189 0.000596 -0.000073 0.000019 -0.000019 7 C -0.015262 0.001406 0.000212 -0.036241 -0.004651 0.003855 8 H 0.000282 -0.000351 0.000020 0.000318 0.005108 -0.000217 9 C -0.036231 -0.004650 0.003856 -0.015266 0.001406 0.000212 10 H 0.000319 0.005105 -0.000217 0.000280 -0.000351 0.000020 11 H -0.035470 -0.001910 -0.002444 0.005141 -0.000145 -0.000131 12 H 0.005141 -0.000145 -0.000131 -0.035483 -0.001908 -0.002448 13 C 5.119683 0.360630 0.365766 0.350668 -0.033271 -0.031498 14 H 0.360630 0.608037 -0.037344 -0.033258 -0.008945 0.004489 15 H 0.365766 -0.037344 0.590348 -0.031498 0.004492 -0.010914 16 C 0.350668 -0.033258 -0.031498 5.119552 0.360653 0.365771 17 H -0.033271 -0.008945 0.004492 0.360653 0.608045 -0.037348 18 H -0.031498 0.004489 -0.010914 0.365771 -0.037348 0.590337 19 O 0.000216 0.000001 0.000001 0.002984 0.000057 -0.000063 20 O 0.002982 0.000057 -0.000063 0.000216 0.000001 0.000001 21 C -0.000067 -0.000004 0.000002 -0.000067 -0.000004 0.000002 22 H 0.000013 0.000000 0.000000 0.000013 0.000000 0.000000 23 H -0.000109 -0.000003 0.000002 -0.000109 -0.000003 0.000002 19 20 21 22 23 1 C 0.005849 -0.001080 -0.000434 0.000436 0.001975 2 C -0.050814 0.000031 -0.000435 -0.000393 0.002880 3 C 0.000024 -0.050754 -0.000445 -0.000393 0.002878 4 C -0.001084 0.005823 -0.000429 0.000435 0.001987 5 H 0.000196 -0.000030 -0.000156 -0.000003 0.000415 6 H -0.000030 0.000196 -0.000157 -0.000003 0.000418 7 C 0.239212 -0.036152 -0.054800 0.003505 0.000767 8 H -0.042999 0.002222 0.006338 0.000139 -0.000474 9 C -0.036138 0.239207 -0.054800 0.003517 0.000756 10 H 0.002225 -0.043008 0.006345 0.000137 -0.000473 11 H -0.000059 0.000564 -0.000358 -0.000002 0.000105 12 H 0.000563 -0.000059 -0.000357 -0.000002 0.000105 13 C 0.000216 0.002982 -0.000067 0.000013 -0.000109 14 H 0.000001 0.000057 -0.000004 0.000000 -0.000003 15 H 0.000001 -0.000063 0.000002 0.000000 0.000002 16 C 0.002984 0.000216 -0.000067 0.000013 -0.000109 17 H 0.000057 0.000001 -0.000004 0.000000 -0.000003 18 H -0.000063 0.000001 0.000002 0.000000 0.000002 19 O 8.276250 -0.048620 0.254667 -0.033376 -0.049085 20 O -0.048620 8.276207 0.254686 -0.033418 -0.049046 21 C 0.254667 0.254686 4.664899 0.363739 0.353297 22 H -0.033376 -0.033418 0.363739 0.608268 -0.058085 23 H -0.049085 -0.049046 0.353297 -0.058085 0.656885 Mulliken charges: 1 1 C -0.115212 2 C -0.143875 3 C -0.143898 4 C -0.115242 5 H 0.133416 6 H 0.133439 7 C 0.127862 8 H 0.137272 9 C 0.127848 10 H 0.137292 11 H 0.131531 12 H 0.131523 13 C -0.274506 14 H 0.135015 15 H 0.144019 16 C -0.274502 17 H 0.135018 18 H 0.144017 19 O -0.519977 20 O -0.519963 21 C 0.208536 22 H 0.145472 23 H 0.134916 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018204 2 C -0.012352 3 C -0.012367 4 C 0.018197 7 C 0.265133 9 C 0.265139 13 C 0.004528 16 C 0.004533 19 O -0.519977 20 O -0.519963 21 C 0.488924 Electronic spatial extent (au): = 1341.5668 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7098 Y= -0.0006 Z= 0.1987 Tot= 1.7213 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.1569 YY= -66.7105 ZZ= -61.9963 XY= -0.0015 XZ= 2.0719 YZ= -0.0011 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2023 YY= -1.7559 ZZ= 2.9582 XY= -0.0015 XZ= 2.0719 YZ= -0.0011 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.7650 YYY= 0.0018 ZZZ= -1.9799 XYY= -6.9864 XXY= 0.0004 XXZ= 3.6107 XZZ= 5.3985 YZZ= -0.0014 YYZ= 1.8675 XYZ= -0.0036 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -888.8288 YYYY= -449.8421 ZZZZ= -349.9192 XXXY= -0.0124 XXXZ= 5.3779 YYYX= -0.0086 YYYZ= 0.0038 ZZZX= -2.1770 ZZZY= 0.0012 XXYY= -251.4003 XXZZ= -221.3199 YYZZ= -127.8418 XXYZ= -0.0016 YYXZ= -1.2667 ZZXY= -0.0007 N-N= 6.734054617618D+02 E-N=-2.512029529097D+03 KE= 4.958030299540D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.143387 29.026933 2 O -19.143374 29.026882 3 O -10.270564 15.889589 4 O -10.239815 15.887623 5 O -10.239635 15.895876 6 O -10.194637 15.894897 7 O -10.194609 15.886161 8 O -10.189221 15.882906 9 O -10.189030 15.889560 10 O -10.184189 15.875338 11 O -10.183354 15.888554 12 O -1.062313 2.255771 13 O -0.975028 2.721716 14 O -0.862073 1.367228 15 O -0.749346 1.503016 16 O -0.749025 1.588022 17 O -0.740848 1.500531 18 O -0.635681 1.702641 19 O -0.608702 1.633449 20 O -0.593062 1.371550 21 O -0.591980 1.505139 22 O -0.525725 0.966594 23 O -0.496548 1.162845 24 O -0.496110 1.535535 25 O -0.476928 1.405061 26 O -0.461130 1.153432 27 O -0.430318 1.516105 28 O -0.424474 1.176108 29 O -0.412460 1.269443 30 O -0.399840 1.305239 31 O -0.388196 1.490605 32 O -0.380015 1.269216 33 O -0.375223 1.496913 34 O -0.349141 1.575584 35 O -0.341715 1.546134 36 O -0.317032 2.236262 37 O -0.306526 1.454671 38 O -0.304425 1.567524 39 O -0.263363 1.625826 40 O -0.254041 2.189852 41 O -0.232299 1.765186 42 V 0.014635 1.386286 43 V 0.076404 0.914405 44 V 0.090350 1.350255 45 V 0.118430 0.915244 46 V 0.120969 1.816587 47 V 0.138112 1.112048 48 V 0.138643 1.073162 49 V 0.140894 1.175779 50 V 0.159282 1.440750 51 V 0.160320 1.268367 52 V 0.164355 1.638979 53 V 0.181094 1.309661 54 V 0.183481 1.197161 55 V 0.193285 1.293717 56 V 0.202993 1.862470 57 V 0.209748 1.604859 58 V 0.220327 1.616190 59 V 0.225132 1.275982 60 V 0.232802 2.133009 61 V 0.239119 1.404387 62 V 0.253633 1.723110 63 V 0.287029 2.018610 64 V 0.305860 2.089876 65 V 0.343168 1.933318 66 V 0.408047 2.417041 67 V 0.412371 1.911537 68 V 0.482753 1.607508 69 V 0.506922 2.122457 70 V 0.526612 1.945752 71 V 0.533463 1.864194 72 V 0.535187 2.535818 73 V 0.560518 2.154568 74 V 0.565120 2.154611 75 V 0.580661 1.930595 76 V 0.598597 2.466540 77 V 0.604580 2.211904 78 V 0.615526 2.524987 79 V 0.636337 2.137469 80 V 0.642320 2.751942 81 V 0.655603 2.567213 82 V 0.685585 2.595528 83 V 0.686619 2.198395 84 V 0.706806 2.310849 85 V 0.731105 2.093423 86 V 0.748751 2.238983 87 V 0.792468 2.422780 88 V 0.804332 2.459275 89 V 0.819170 2.390225 90 V 0.821410 2.793161 91 V 0.840679 2.596762 92 V 0.842259 2.616776 93 V 0.850324 2.701995 94 V 0.852782 2.618785 95 V 0.859713 2.396838 96 V 0.867687 2.727291 97 V 0.885420 2.435783 98 V 0.891011 2.855289 99 V 0.900796 2.620863 100 V 0.915139 2.574342 101 V 0.933423 2.637725 102 V 0.947312 2.710377 103 V 0.952821 2.742808 104 V 0.972295 2.646077 105 V 0.983189 2.472191 106 V 1.016563 2.588276 107 V 1.062824 2.431386 108 V 1.108770 2.952636 109 V 1.115680 2.582028 110 V 1.144415 2.617902 111 V 1.172990 2.462863 112 V 1.190608 2.700813 113 V 1.213709 2.297899 114 V 1.262754 2.375676 115 V 1.283008 2.653196 116 V 1.303353 2.448585 117 V 1.394189 2.878147 118 V 1.394247 2.962963 119 V 1.477898 2.625154 120 V 1.489947 2.640843 121 V 1.509055 2.693025 122 V 1.585173 2.838426 123 V 1.622027 2.817147 124 V 1.643478 2.806007 125 V 1.684677 2.915421 126 V 1.704805 2.921175 127 V 1.708136 3.022287 128 V 1.710716 3.002015 129 V 1.749025 3.081366 130 V 1.753019 3.013041 131 V 1.760114 3.011384 132 V 1.804242 3.120312 133 V 1.827229 3.128297 134 V 1.830272 3.007520 135 V 1.863461 3.134206 136 V 1.867505 3.529000 137 V 1.921716 3.403151 138 V 1.954361 3.383073 139 V 1.962413 3.270858 140 V 1.965921 3.685103 141 V 1.984787 3.649443 142 V 2.026416 3.627852 143 V 2.033345 3.576146 144 V 2.059575 3.696933 145 V 2.061376 3.436088 146 V 2.101068 3.471451 147 V 2.103474 3.448276 148 V 2.134895 3.675924 149 V 2.209587 3.850694 150 V 2.219882 3.608358 151 V 2.227339 3.693594 152 V 2.240647 3.929796 153 V 2.270903 3.666747 154 V 2.290151 3.603827 155 V 2.300649 3.685992 156 V 2.360548 3.795031 157 V 2.393895 3.833467 158 V 2.404709 3.767061 159 V 2.435822 3.868812 160 V 2.438907 3.877972 161 V 2.468001 3.905672 162 V 2.477973 3.933494 163 V 2.542227 4.020126 164 V 2.594159 4.087652 165 V 2.614412 4.250102 166 V 2.657541 4.209114 167 V 2.663029 4.129125 168 V 2.693763 4.168941 169 V 2.695766 4.199796 170 V 2.700823 4.188667 171 V 2.748076 4.371604 172 V 2.775848 4.305557 173 V 2.842188 4.449121 174 V 2.868854 4.656378 175 V 2.891989 4.605502 176 V 2.927326 4.640910 177 V 2.974211 4.520335 178 V 3.134662 5.056652 179 V 4.000728 10.711409 180 V 4.174051 10.586786 181 V 4.180470 10.210053 182 V 4.268652 10.215580 183 V 4.300065 10.339713 184 V 4.429447 10.540358 185 V 4.432073 10.746202 186 V 4.564323 10.571504 187 V 4.566245 10.657389 188 V 4.719165 11.136820 189 V 4.982219 11.914587 Total kinetic energy from orbitals= 4.958030299540D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000267824 -0.003031413 -0.006743900 2 6 -0.001049772 0.001522096 -0.004351318 3 6 -0.001114161 -0.001533518 -0.004364433 4 6 0.000558945 0.003057091 -0.006767847 5 1 0.000575114 -0.000149579 0.007316253 6 1 0.000510852 0.000150157 0.007330905 7 6 0.013411308 0.006324509 0.003641028 8 1 -0.006665149 -0.005523629 0.005084789 9 6 0.013504553 -0.006328819 0.003618264 10 1 -0.006686097 0.005532510 0.005104544 11 1 0.000200445 0.008723208 -0.001325027 12 1 0.000211082 -0.008735771 -0.001311255 13 6 -0.008758737 -0.008351245 -0.000691204 14 1 0.001673947 0.000844563 0.002920463 15 1 0.005084051 0.001275390 -0.003085089 16 6 -0.008745895 0.008347844 -0.000708200 17 1 0.001668972 -0.000835133 0.002925643 18 1 0.005081828 -0.001282481 -0.003074250 19 8 0.002058171 -0.011987344 0.005494607 20 8 0.001961007 0.011950579 0.005515816 21 6 -0.019936565 -0.000004255 -0.023196188 22 1 -0.001425727 0.000043480 0.008214289 23 1 0.007614003 -0.000008242 -0.001547890 ------------------------------------------------------------------- Cartesian Forces: Max 0.023196188 RMS 0.006485324 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013950638 RMS 0.002951919 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 --- 0.00364 0.00622 0.01207 0.01321 0.01623 Eigenvalues --- 0.01902 0.01917 0.02697 0.03168 0.03627 Eigenvalues --- 0.03986 0.04479 0.04521 0.04908 0.04912 Eigenvalues --- 0.04916 0.05037 0.05515 0.06870 0.07308 Eigenvalues --- 0.07634 0.07753 0.07844 0.07857 0.08366 Eigenvalues --- 0.08524 0.08780 0.09459 0.10153 0.10226 Eigenvalues --- 0.11380 0.11860 0.12319 0.16000 0.16000 Eigenvalues --- 0.16728 0.18435 0.20526 0.23533 0.24180 Eigenvalues --- 0.25530 0.25751 0.27102 0.27426 0.28076 Eigenvalues --- 0.30089 0.32908 0.32910 0.33018 0.33021 Eigenvalues --- 0.33194 0.33195 0.33377 0.33378 0.33783 Eigenvalues --- 0.33896 0.35843 0.36056 0.36212 0.36214 Eigenvalues --- 0.39018 0.39104 0.50954 RFO step: Lambda=-7.57361768D-03 EMin= 3.63946057D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03167334 RMS(Int)= 0.00078821 Iteration 2 RMS(Cart)= 0.00075774 RMS(Int)= 0.00031520 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00031520 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86172 -0.00008 0.00000 -0.00164 -0.00178 2.85994 R2 2.53486 -0.00477 0.00000 -0.01009 -0.01042 2.52444 R3 2.03751 0.00582 0.00000 0.01575 0.01575 2.05326 R4 2.93517 -0.00281 0.00000 -0.01009 -0.00997 2.92519 R5 2.09213 -0.00878 0.00000 -0.02607 -0.02607 2.06605 R6 2.93754 0.00091 0.00000 0.00462 0.00462 2.94215 R7 2.86162 -0.00005 0.00000 -0.00153 -0.00167 2.85995 R8 2.93514 -0.00281 0.00000 -0.01019 -0.01008 2.92506 R9 2.09209 -0.00877 0.00000 -0.02604 -0.02604 2.06605 R10 2.93755 0.00091 0.00000 0.00470 0.00470 2.94224 R11 2.03749 0.00583 0.00000 0.01577 0.01577 2.05326 R12 2.09014 -0.00677 0.00000 -0.02003 -0.02003 2.07011 R13 2.94558 -0.00409 0.00000 -0.01632 -0.01615 2.92943 R14 2.72869 -0.00601 0.00000 -0.01529 -0.01533 2.71336 R15 2.09019 -0.00679 0.00000 -0.02010 -0.02010 2.07010 R16 2.72883 -0.00604 0.00000 -0.01537 -0.01542 2.71341 R17 2.08393 -0.00319 0.00000 -0.00934 -0.00934 2.07459 R18 2.08712 -0.00602 0.00000 -0.01772 -0.01772 2.06940 R19 2.92261 0.00290 0.00000 0.01418 0.01417 2.93678 R20 2.08394 -0.00319 0.00000 -0.00934 -0.00934 2.07460 R21 2.08710 -0.00601 0.00000 -0.01770 -0.01770 2.06940 R22 2.72091 -0.01395 0.00000 -0.03396 -0.03382 2.68709 R23 2.72070 -0.01391 0.00000 -0.03384 -0.03370 2.68700 R24 2.07506 -0.00344 0.00000 -0.00994 -0.00994 2.06513 R25 2.07698 -0.00303 0.00000 -0.00877 -0.00877 2.06822 A1 2.00114 -0.00009 0.00000 -0.00599 -0.00595 1.99518 A2 2.07711 0.00460 0.00000 0.03017 0.03015 2.10726 A3 2.20494 -0.00451 0.00000 -0.02418 -0.02420 2.18074 A4 1.90118 -0.00118 0.00000 0.00112 0.00119 1.90237 A5 1.95859 0.00058 0.00000 0.00287 0.00277 1.96136 A6 1.87260 0.00143 0.00000 0.01352 0.01352 1.88612 A7 1.92733 -0.00052 0.00000 -0.01259 -0.01266 1.91467 A8 1.85016 0.00148 0.00000 0.00705 0.00694 1.85709 A9 1.94974 -0.00169 0.00000 -0.01089 -0.01086 1.93888 A10 1.90166 -0.00120 0.00000 0.00078 0.00085 1.90252 A11 1.95854 0.00059 0.00000 0.00295 0.00286 1.96139 A12 1.87220 0.00143 0.00000 0.01382 0.01382 1.88602 A13 1.92729 -0.00053 0.00000 -0.01260 -0.01268 1.91461 A14 1.85008 0.00149 0.00000 0.00707 0.00696 1.85704 A15 1.94983 -0.00170 0.00000 -0.01094 -0.01092 1.93891 A16 2.00111 -0.00009 0.00000 -0.00595 -0.00591 1.99520 A17 2.20496 -0.00451 0.00000 -0.02422 -0.02423 2.18073 A18 2.07711 0.00460 0.00000 0.03016 0.03015 2.10725 A19 1.95550 -0.00291 0.00000 -0.03967 -0.04112 1.91438 A20 1.91418 0.00012 0.00000 -0.00343 -0.00354 1.91064 A21 1.94941 0.00288 0.00000 0.03637 0.03627 1.98567 A22 1.99416 -0.00024 0.00000 -0.02975 -0.03106 1.96310 A23 1.81321 0.00196 0.00000 0.04165 0.04244 1.85564 A24 1.83183 -0.00145 0.00000 0.00244 0.00219 1.83401 A25 1.91436 0.00012 0.00000 -0.00355 -0.00366 1.91070 A26 1.95549 -0.00292 0.00000 -0.03972 -0.04117 1.91432 A27 1.94972 0.00288 0.00000 0.03622 0.03612 1.98584 A28 1.99417 -0.00024 0.00000 -0.02968 -0.03100 1.96316 A29 1.83163 -0.00144 0.00000 0.00253 0.00229 1.83392 A30 1.81288 0.00197 0.00000 0.04185 0.04264 1.85551 A31 1.92616 -0.00037 0.00000 -0.01065 -0.01069 1.91547 A32 1.90655 0.00021 0.00000 0.00167 0.00172 1.90827 A33 1.91807 -0.00160 0.00000 -0.01079 -0.01080 1.90727 A34 1.85315 -0.00005 0.00000 0.00524 0.00519 1.85835 A35 1.93436 0.00067 0.00000 0.00212 0.00200 1.93637 A36 1.92450 0.00121 0.00000 0.01309 0.01303 1.93753 A37 1.91819 -0.00160 0.00000 -0.01086 -0.01088 1.90732 A38 1.92600 -0.00037 0.00000 -0.01059 -0.01064 1.91536 A39 1.90663 0.00021 0.00000 0.00164 0.00169 1.90832 A40 1.93426 0.00067 0.00000 0.00222 0.00210 1.93637 A41 1.92458 0.00121 0.00000 0.01303 0.01297 1.93755 A42 1.85314 -0.00005 0.00000 0.00524 0.00520 1.85834 A43 1.90001 -0.00074 0.00000 -0.01056 -0.01033 1.88968 A44 1.90001 -0.00073 0.00000 -0.01059 -0.01036 1.88965 A45 1.85473 0.00458 0.00000 0.02640 0.02608 1.88081 A46 1.87264 0.00103 0.00000 0.01731 0.01662 1.88926 A47 1.91590 0.00080 0.00000 0.00837 0.00811 1.92401 A48 1.87198 0.00111 0.00000 0.01792 0.01724 1.88922 A49 1.91620 0.00079 0.00000 0.00829 0.00803 1.92423 A50 2.02441 -0.00730 0.00000 -0.07015 -0.07013 1.95428 D1 -0.99004 -0.00081 0.00000 -0.00729 -0.00732 -0.99735 D2 -3.12969 0.00030 0.00000 0.00599 0.00607 -3.12362 D3 1.00549 0.00107 0.00000 0.00848 0.00854 1.01403 D4 2.15379 -0.00091 0.00000 -0.00676 -0.00682 2.14697 D5 0.01413 0.00020 0.00000 0.00652 0.00657 0.02070 D6 -2.13388 0.00098 0.00000 0.00902 0.00904 -2.12484 D7 0.00092 -0.00003 0.00000 -0.00106 -0.00105 -0.00013 D8 -3.14109 -0.00008 0.00000 0.00176 0.00168 -3.13941 D9 3.14010 0.00009 0.00000 -0.00155 -0.00150 3.13860 D10 -0.00191 0.00004 0.00000 0.00126 0.00123 -0.00068 D11 -3.11075 -0.00160 0.00000 -0.06346 -0.06281 3.10962 D12 0.93866 0.00086 0.00000 0.00922 0.00918 0.94784 D13 -1.08461 0.00086 0.00000 -0.01315 -0.01328 -1.09789 D14 -0.95240 -0.00202 0.00000 -0.06742 -0.06684 -1.01924 D15 3.09702 0.00044 0.00000 0.00527 0.00515 3.10217 D16 1.07374 0.00044 0.00000 -0.01710 -0.01731 1.05644 D17 1.16235 -0.00345 0.00000 -0.08330 -0.08276 1.07959 D18 -1.07142 -0.00099 0.00000 -0.01062 -0.01077 -1.08219 D19 -3.09469 -0.00099 0.00000 -0.03299 -0.03323 -3.12792 D20 -0.95511 -0.00019 0.00000 -0.00533 -0.00538 -0.96049 D21 -3.09348 0.00028 0.00000 0.00621 0.00604 -3.08744 D22 1.15862 0.00043 0.00000 0.00498 0.00485 1.16347 D23 1.07437 -0.00015 0.00000 0.00581 0.00603 1.08040 D24 -1.06400 0.00032 0.00000 0.01735 0.01745 -1.04655 D25 -3.09509 0.00047 0.00000 0.01612 0.01627 -3.07882 D26 -3.10857 -0.00081 0.00000 -0.01122 -0.01109 -3.11967 D27 1.03624 -0.00034 0.00000 0.00033 0.00033 1.03657 D28 -0.99484 -0.00019 0.00000 -0.00090 -0.00086 -0.99570 D29 0.98849 0.00085 0.00000 0.00889 0.00892 0.99740 D30 -2.15272 0.00090 0.00000 0.00631 0.00633 -2.14639 D31 3.12839 -0.00027 0.00000 -0.00460 -0.00467 3.12372 D32 -0.01282 -0.00022 0.00000 -0.00718 -0.00726 -0.02008 D33 -1.00698 -0.00104 0.00000 -0.00691 -0.00696 -1.01394 D34 2.13500 -0.00099 0.00000 -0.00949 -0.00955 2.12545 D35 -0.93791 -0.00086 0.00000 -0.00936 -0.00931 -0.94722 D36 3.11135 0.00160 0.00000 0.06340 0.06275 -3.10908 D37 1.08543 -0.00086 0.00000 0.01297 0.01311 1.09853 D38 -3.09649 -0.00044 0.00000 -0.00526 -0.00515 -3.10164 D39 0.95277 0.00202 0.00000 0.06750 0.06692 1.01969 D40 -1.07316 -0.00044 0.00000 0.01707 0.01727 -1.05589 D41 1.07190 0.00099 0.00000 0.01069 0.01083 1.08273 D42 -1.16203 0.00346 0.00000 0.08345 0.08290 -1.07913 D43 3.09523 0.00100 0.00000 0.03302 0.03325 3.12848 D44 3.09427 -0.00029 0.00000 -0.00654 -0.00636 3.08791 D45 -1.15776 -0.00045 0.00000 -0.00533 -0.00520 -1.16296 D46 0.95575 0.00018 0.00000 0.00512 0.00517 0.96093 D47 1.06446 -0.00032 0.00000 -0.01744 -0.01754 1.04693 D48 3.09562 -0.00047 0.00000 -0.01623 -0.01638 3.07924 D49 -1.07406 0.00015 0.00000 -0.00577 -0.00600 -1.08006 D50 -1.03573 0.00034 0.00000 -0.00038 -0.00038 -1.03611 D51 0.99542 0.00019 0.00000 0.00084 0.00078 0.99621 D52 3.10893 0.00082 0.00000 0.01129 0.01116 3.12009 D53 -0.00034 0.00000 0.00000 -0.00008 -0.00008 -0.00043 D54 2.21193 -0.00402 0.00000 -0.07981 -0.07946 2.13247 D55 -2.09719 -0.00264 0.00000 -0.04246 -0.04233 -2.13952 D56 -2.21247 0.00401 0.00000 0.07949 0.07914 -2.13332 D57 -0.00019 -0.00001 0.00000 -0.00023 -0.00023 -0.00042 D58 1.97387 0.00137 0.00000 0.03712 0.03690 2.01077 D59 2.09615 0.00264 0.00000 0.04247 0.04234 2.13850 D60 -1.97476 -0.00137 0.00000 -0.03725 -0.03703 -2.01179 D61 -0.00070 0.00000 0.00000 0.00010 0.00010 -0.00060 D62 1.81314 0.00154 0.00000 0.03120 0.03131 1.84445 D63 -2.35892 0.00078 0.00000 0.02833 0.02909 -2.32983 D64 -0.25979 0.00076 0.00000 0.01481 0.01455 -0.24524 D65 -1.81224 -0.00155 0.00000 -0.03122 -0.03132 -1.84356 D66 0.26097 -0.00077 0.00000 -0.01500 -0.01474 0.24623 D67 2.35987 -0.00078 0.00000 -0.02832 -0.02908 2.33079 D68 -0.00023 0.00000 0.00000 -0.00009 -0.00009 -0.00032 D69 2.13324 -0.00110 0.00000 -0.01933 -0.01932 2.11392 D70 -2.10314 -0.00001 0.00000 -0.00346 -0.00340 -2.10654 D71 -2.13389 0.00110 0.00000 0.01924 0.01923 -2.11466 D72 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D73 2.04638 0.00110 0.00000 0.01587 0.01592 2.06231 D74 2.10246 0.00000 0.00000 0.00340 0.00334 2.10580 D75 -2.04726 -0.00110 0.00000 -0.01584 -0.01589 -2.06315 D76 -0.00045 0.00000 0.00000 0.00003 0.00003 -0.00042 D77 0.42725 0.00026 0.00000 -0.01773 -0.01758 0.40967 D78 2.42546 0.00418 0.00000 0.02334 0.02374 2.44920 D79 -1.64387 -0.00371 0.00000 -0.04703 -0.04718 -1.69105 D80 -0.42774 -0.00026 0.00000 0.01781 0.01766 -0.41008 D81 -2.42640 -0.00413 0.00000 -0.02282 -0.02324 -2.44964 D82 1.64317 0.00372 0.00000 0.04717 0.04733 1.69050 Item Value Threshold Converged? Maximum Force 0.013951 0.000450 NO RMS Force 0.002952 0.000300 NO Maximum Displacement 0.175021 0.001800 NO RMS Displacement 0.031717 0.001200 NO Predicted change in Energy=-4.124154D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.622542 0.668438 1.485131 2 6 0 -0.729553 1.291177 0.109931 3 6 0 -0.729341 -1.291057 0.110723 4 6 0 -0.622340 -0.667438 1.485531 5 1 0 -0.556135 1.291103 2.373074 6 1 0 -0.555140 -1.289546 2.373805 7 6 0 0.435384 0.774958 -0.769031 8 1 0 0.350188 1.193637 -1.777727 9 6 0 0.435240 -0.775230 -0.768820 10 1 0 0.349545 -1.194233 -1.777332 11 1 0 -0.708298 -2.383580 0.146422 12 1 0 -0.708744 2.383724 0.144983 13 6 0 -2.041412 -0.777277 -0.551581 14 1 0 -2.119501 -1.170196 -1.573706 15 1 0 -2.903076 -1.169668 -0.001339 16 6 0 -2.041376 0.776799 -0.552290 17 1 0 -2.119018 1.168789 -1.574810 18 1 0 -2.903247 1.169750 -0.002775 19 8 0 1.734753 1.148495 -0.285541 20 8 0 1.734888 -1.148757 -0.285981 21 6 0 2.343128 -0.000236 0.290856 22 1 0 3.401381 -0.000154 0.018179 23 1 0 2.199837 -0.000318 1.375889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513417 0.000000 3 C 2.395835 2.582234 0.000000 4 C 1.335877 2.395818 1.513421 0.000000 5 H 1.086538 2.269778 3.437409 2.151279 0.000000 6 H 2.151275 3.437393 2.269777 1.086538 2.580649 7 C 2.492348 1.547945 2.529618 2.877904 3.335017 8 H 3.445037 2.176834 3.302322 3.880498 4.249714 9 C 2.878085 2.529621 1.547877 2.492427 3.888966 10 H 3.880485 3.302041 2.176723 3.445047 4.921689 11 H 3.333813 3.674999 1.093309 2.178472 4.299352 12 H 2.178448 1.093308 3.674999 3.333786 2.486262 13 C 2.872539 2.537139 1.556967 2.485086 3.877867 14 H 3.870135 3.290128 2.187339 3.442845 4.907054 15 H 3.284672 3.285170 2.180004 2.768533 4.147453 16 C 2.485139 1.556920 2.537134 2.872664 3.320874 17 H 3.442823 2.187222 3.289843 3.870072 4.247746 18 H 2.768897 2.179998 3.285471 3.285247 3.341903 19 O 2.987068 2.499912 3.490015 3.462687 3.512369 20 O 3.463598 3.490486 2.500009 2.987716 4.274609 21 C 3.266284 3.337941 3.337474 3.265947 3.795907 22 H 4.334850 4.329038 4.328725 4.334596 4.782762 23 H 2.902584 3.442664 3.441909 2.902027 3.202738 6 7 8 9 10 6 H 0.000000 7 C 3.888537 0.000000 8 H 4.921486 1.095454 0.000000 9 C 3.334885 1.550188 2.213948 0.000000 10 H 4.249645 2.213990 2.387870 1.095447 0.000000 11 H 2.486283 3.481727 4.197526 2.175348 2.496881 12 H 4.299320 2.175449 2.496890 3.481771 4.197267 13 C 3.321040 2.931081 3.332820 2.486163 2.719006 14 H 4.247860 3.310372 3.424718 2.707498 2.477545 15 H 3.341929 3.939065 4.395963 3.448038 3.705982 16 C 3.878235 2.486225 2.719379 2.930752 3.331996 17 H 4.907207 2.707277 2.477654 3.309542 3.423257 18 H 4.148479 3.448110 3.706192 3.938943 4.395239 19 O 4.273145 1.435846 2.036094 2.371289 3.103646 20 O 3.512621 2.371228 3.103145 1.435875 2.036018 21 C 3.794858 2.315982 3.110656 2.315937 3.110853 22 H 4.781795 3.165065 3.736335 3.165138 3.736762 23 H 3.201225 2.883579 3.846040 2.883412 3.846014 11 12 13 14 15 11 H 0.000000 12 H 4.767304 0.000000 13 C 2.201047 3.500448 0.000000 14 H 2.534292 4.192192 1.097826 0.000000 15 H 2.512462 4.178887 1.095081 1.756795 0.000000 16 C 3.500470 2.200978 1.554077 2.200042 2.198820 17 H 4.191909 2.534290 2.200044 2.338985 2.925567 18 H 4.179260 2.512251 2.198832 2.925309 2.339419 19 O 4.316324 2.771610 4.247211 4.678779 5.192698 20 O 2.771447 4.316884 3.803811 4.063866 4.646737 21 C 3.874583 3.875367 4.531852 4.975988 5.382900 22 H 4.752540 4.753113 5.527436 5.863722 6.412046 23 H 3.955854 3.957099 4.723029 5.359609 5.413305 16 17 18 19 20 16 C 0.000000 17 H 1.097830 0.000000 18 H 1.095080 1.756790 0.000000 19 O 3.803743 4.063764 4.646660 0.000000 20 O 4.247217 4.678107 5.193070 2.297252 0.000000 21 C 4.531948 4.975749 5.383264 1.421948 1.421900 22 H 5.527449 5.863348 6.412289 2.046776 2.046705 23 H 4.723312 5.359659 5.413986 2.072781 2.072897 21 22 23 21 C 0.000000 22 H 1.092819 0.000000 23 H 1.094453 1.813032 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 -0.631657 0.668602 1.479074 2 6 0 -0.730863 1.291146 0.103201 3 6 0 -0.730414 -1.291087 0.104341 4 6 0 -0.631333 -0.667275 1.479654 5 1 0 -0.570386 1.291392 2.367299 6 1 0 -0.569153 -1.289257 2.368382 7 6 0 0.439128 0.774920 -0.769017 8 1 0 0.359661 1.193456 -1.778240 9 6 0 0.439129 -0.775268 -0.768598 10 1 0 0.359240 -1.194413 -1.777529 11 1 0 -0.709473 -2.383604 0.140307 12 1 0 -0.710357 2.383700 0.138225 13 6 0 -2.038725 -0.777520 -0.565522 14 1 0 -2.110932 -1.170583 -1.588024 15 1 0 -2.903484 -1.169919 -0.020163 16 6 0 -2.038830 0.776557 -0.566440 17 1 0 -2.110662 1.168402 -1.589439 18 1 0 -2.903865 1.169500 -0.021913 19 8 0 1.735677 1.148645 -0.278156 20 8 0 1.736029 -1.148608 -0.278288 21 6 0 2.340854 0.000048 0.301864 22 1 0 3.400649 0.000193 0.035241 23 1 0 2.191363 0.000098 1.386059 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0390992 1.1590578 1.0567606 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.1553148749 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.06D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\ex2\hopefully correct\endo product b3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000069 0.003026 -0.000040 Ang= 0.35 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.585295918 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013128 0.003879835 -0.001271761 2 6 -0.000110844 0.000421672 0.000886114 3 6 -0.000129895 -0.000424405 0.000887365 4 6 0.000056547 -0.003883384 -0.001268362 5 1 0.000116693 -0.001076861 0.000852848 6 1 0.000080419 0.001076442 0.000854972 7 6 0.005325691 0.002310678 0.001611635 8 1 -0.001174370 -0.000406905 -0.000775372 9 6 0.005376259 -0.002300315 0.001597105 10 1 -0.001173509 0.000412091 -0.000777742 11 1 -0.000092132 -0.000381905 -0.000027479 12 1 -0.000086171 0.000382269 -0.000030662 13 6 -0.000731617 -0.001047754 -0.000616249 14 1 0.000556779 0.000226513 0.000031746 15 1 0.000694979 0.000213203 0.000188507 16 6 -0.000742205 0.001046231 -0.000630041 17 1 0.000550291 -0.000229215 0.000031475 18 1 0.000693358 -0.000213655 0.000189653 19 8 -0.003077561 -0.005418515 0.001054314 20 8 -0.003094341 0.005407883 0.001072483 21 6 -0.007238339 0.000018001 -0.008384448 22 1 0.002154616 -0.000000861 0.001999183 23 1 0.002032225 -0.000011044 0.002524716 ------------------------------------------------------------------- Cartesian Forces: Max 0.008384448 RMS 0.002234198 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005063549 RMS 0.000913241 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.38D-03 DEPred=-4.12D-03 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 3.12D-01 DXNew= 5.0454D-01 9.3540D-01 Trust test= 1.06D+00 RLast= 3.12D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00366 0.00626 0.01178 0.01316 0.01619 Eigenvalues --- 0.01864 0.01959 0.02900 0.03153 0.03704 Eigenvalues --- 0.04214 0.04485 0.04572 0.04869 0.04893 Eigenvalues --- 0.04934 0.05012 0.05471 0.06583 0.07024 Eigenvalues --- 0.07455 0.07570 0.07730 0.07739 0.08348 Eigenvalues --- 0.08368 0.08822 0.09285 0.09746 0.10087 Eigenvalues --- 0.11664 0.12082 0.12383 0.15458 0.16000 Eigenvalues --- 0.16861 0.18495 0.20628 0.23436 0.24221 Eigenvalues --- 0.25526 0.25742 0.27034 0.27414 0.28054 Eigenvalues --- 0.30105 0.32002 0.32909 0.32980 0.33020 Eigenvalues --- 0.33186 0.33195 0.33356 0.33377 0.33851 Eigenvalues --- 0.34384 0.34770 0.35905 0.36213 0.36246 Eigenvalues --- 0.38978 0.39054 0.51777 RFO step: Lambda=-5.04292764D-04 EMin= 3.65910685D-03 Quartic linear search produced a step of 0.16897. Iteration 1 RMS(Cart)= 0.00716559 RMS(Int)= 0.00008118 Iteration 2 RMS(Cart)= 0.00004999 RMS(Int)= 0.00006260 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006260 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85994 -0.00047 -0.00030 -0.00165 -0.00198 2.85797 R2 2.52444 0.00257 -0.00176 0.00621 0.00439 2.52883 R3 2.05326 0.00009 0.00266 -0.00136 0.00130 2.05456 R4 2.92519 -0.00015 -0.00169 0.00068 -0.00098 2.92421 R5 2.06605 0.00038 -0.00441 0.00408 -0.00033 2.06572 R6 2.94215 -0.00007 0.00078 -0.00100 -0.00022 2.94193 R7 2.85995 -0.00047 -0.00028 -0.00168 -0.00198 2.85797 R8 2.92506 -0.00013 -0.00170 0.00082 -0.00087 2.92420 R9 2.06605 0.00038 -0.00440 0.00407 -0.00033 2.06573 R10 2.94224 -0.00009 0.00079 -0.00109 -0.00029 2.94195 R11 2.05326 0.00009 0.00266 -0.00136 0.00130 2.05456 R12 2.07011 0.00065 -0.00339 0.00439 0.00101 2.07112 R13 2.92943 0.00011 -0.00273 0.00521 0.00248 2.93191 R14 2.71336 -0.00505 -0.00259 -0.01313 -0.01574 2.69762 R15 2.07010 0.00065 -0.00340 0.00440 0.00101 2.07110 R16 2.71341 -0.00506 -0.00261 -0.01316 -0.01578 2.69763 R17 2.07459 -0.00015 -0.00158 0.00046 -0.00112 2.07347 R18 2.06940 -0.00053 -0.00299 -0.00001 -0.00300 2.06640 R19 2.93678 0.00115 0.00239 0.00265 0.00505 2.94182 R20 2.07460 -0.00015 -0.00158 0.00046 -0.00112 2.07348 R21 2.06940 -0.00053 -0.00299 0.00000 -0.00299 2.06641 R22 2.68709 -0.00396 -0.00571 -0.00933 -0.01500 2.67210 R23 2.68700 -0.00396 -0.00569 -0.00933 -0.01498 2.67202 R24 2.06513 0.00159 -0.00168 0.00650 0.00482 2.06995 R25 2.06822 0.00224 -0.00148 0.00865 0.00717 2.07539 A1 1.99518 -0.00002 -0.00101 0.00280 0.00180 1.99698 A2 2.10726 0.00142 0.00509 0.00589 0.01098 2.11825 A3 2.18074 -0.00140 -0.00409 -0.00869 -0.01278 2.16796 A4 1.90237 -0.00003 0.00020 -0.00159 -0.00137 1.90100 A5 1.96136 -0.00001 0.00047 0.00276 0.00321 1.96458 A6 1.88612 0.00029 0.00228 0.00019 0.00247 1.88859 A7 1.91467 0.00034 -0.00214 0.00405 0.00189 1.91656 A8 1.85709 -0.00084 0.00117 -0.00785 -0.00670 1.85039 A9 1.93888 0.00019 -0.00183 0.00174 -0.00010 1.93878 A10 1.90252 -0.00003 0.00014 -0.00155 -0.00139 1.90113 A11 1.96139 -0.00001 0.00048 0.00273 0.00319 1.96459 A12 1.88602 0.00029 0.00234 0.00014 0.00246 1.88848 A13 1.91461 0.00035 -0.00214 0.00412 0.00196 1.91658 A14 1.85704 -0.00084 0.00118 -0.00783 -0.00667 1.85037 A15 1.93891 0.00019 -0.00184 0.00169 -0.00015 1.93876 A16 1.99520 -0.00003 -0.00100 0.00277 0.00177 1.99697 A17 2.18073 -0.00140 -0.00409 -0.00867 -0.01276 2.16797 A18 2.10725 0.00142 0.00509 0.00590 0.01099 2.11824 A19 1.91438 -0.00036 -0.00695 0.00028 -0.00694 1.90745 A20 1.91064 0.00037 -0.00060 0.00249 0.00187 1.91251 A21 1.98567 0.00004 0.00613 -0.00602 0.00010 1.98578 A22 1.96310 -0.00019 -0.00525 -0.00183 -0.00731 1.95579 A23 1.85564 0.00077 0.00717 0.00748 0.01480 1.87044 A24 1.83401 -0.00064 0.00037 -0.00261 -0.00229 1.83172 A25 1.91070 0.00036 -0.00062 0.00246 0.00183 1.91253 A26 1.91432 -0.00036 -0.00696 0.00031 -0.00693 1.90740 A27 1.98584 0.00004 0.00610 -0.00602 0.00007 1.98591 A28 1.96316 -0.00019 -0.00524 -0.00189 -0.00737 1.95580 A29 1.83392 -0.00063 0.00039 -0.00254 -0.00221 1.83172 A30 1.85551 0.00077 0.00720 0.00748 0.01483 1.87035 A31 1.91547 -0.00019 -0.00181 -0.00205 -0.00387 1.91160 A32 1.90827 -0.00026 0.00029 -0.00373 -0.00342 1.90485 A33 1.90727 0.00018 -0.00183 0.00315 0.00131 1.90859 A34 1.85835 0.00031 0.00088 0.00500 0.00587 1.86421 A35 1.93637 -0.00003 0.00034 -0.00145 -0.00113 1.93523 A36 1.93753 -0.00001 0.00220 -0.00103 0.00116 1.93870 A37 1.90732 0.00017 -0.00184 0.00312 0.00127 1.90859 A38 1.91536 -0.00019 -0.00180 -0.00199 -0.00380 1.91156 A39 1.90832 -0.00025 0.00029 -0.00370 -0.00341 1.90491 A40 1.93637 -0.00003 0.00036 -0.00149 -0.00116 1.93521 A41 1.93755 -0.00001 0.00219 -0.00102 0.00116 1.93871 A42 1.85834 0.00031 0.00088 0.00498 0.00585 1.86419 A43 1.88968 0.00050 -0.00174 0.00350 0.00180 1.89149 A44 1.88965 0.00050 -0.00175 0.00349 0.00179 1.89144 A45 1.88081 0.00035 0.00441 -0.00002 0.00430 1.88511 A46 1.88926 0.00060 0.00281 0.00599 0.00862 1.89788 A47 1.92401 0.00047 0.00137 0.00417 0.00546 1.92946 A48 1.88922 0.00060 0.00291 0.00591 0.00864 1.89786 A49 1.92423 0.00045 0.00136 0.00401 0.00528 1.92951 A50 1.95428 -0.00238 -0.01185 -0.01933 -0.03117 1.92311 D1 -0.99735 0.00044 -0.00124 0.00373 0.00249 -0.99486 D2 -3.12362 0.00003 0.00103 -0.00212 -0.00107 -3.12469 D3 1.01403 -0.00041 0.00144 -0.00626 -0.00481 1.00921 D4 2.14697 0.00041 -0.00115 0.00238 0.00122 2.14819 D5 0.02070 0.00000 0.00111 -0.00347 -0.00235 0.01835 D6 -2.12484 -0.00044 0.00153 -0.00761 -0.00609 -2.13093 D7 -0.00013 0.00000 -0.00018 0.00039 0.00021 0.00008 D8 -3.13941 -0.00002 0.00028 -0.00104 -0.00076 -3.14017 D9 3.13860 0.00004 -0.00025 0.00183 0.00157 3.14017 D10 -0.00068 0.00001 0.00021 0.00040 0.00060 -0.00008 D11 3.10962 -0.00043 -0.01061 -0.00467 -0.01516 3.09446 D12 0.94784 -0.00020 0.00155 -0.00423 -0.00269 0.94515 D13 -1.09789 0.00033 -0.00224 0.00112 -0.00114 -1.09903 D14 -1.01924 -0.00023 -0.01129 0.00035 -0.01083 -1.03008 D15 3.10217 0.00000 0.00087 0.00079 0.00164 3.10380 D16 1.05644 0.00052 -0.00292 0.00614 0.00319 1.05963 D17 1.07959 -0.00031 -0.01398 0.00005 -0.01383 1.06575 D18 -1.08219 -0.00007 -0.00182 0.00049 -0.00136 -1.08355 D19 -3.12792 0.00045 -0.00561 0.00584 0.00019 -3.12773 D20 -0.96049 0.00027 -0.00091 0.00552 0.00460 -0.95589 D21 -3.08744 0.00032 0.00102 0.00664 0.00763 -3.07981 D22 1.16347 0.00021 0.00082 0.00389 0.00469 1.16816 D23 1.08040 -0.00006 0.00102 -0.00028 0.00078 1.08118 D24 -1.04655 0.00000 0.00295 0.00084 0.00380 -1.04275 D25 -3.07882 -0.00012 0.00275 -0.00191 0.00086 -3.07796 D26 -3.11967 -0.00005 -0.00187 0.00079 -0.00106 -3.12072 D27 1.03657 0.00001 0.00006 0.00191 0.00197 1.03854 D28 -0.99570 -0.00011 -0.00014 -0.00083 -0.00097 -0.99667 D29 0.99740 -0.00044 0.00151 -0.00424 -0.00274 0.99466 D30 -2.14639 -0.00042 0.00107 -0.00291 -0.00183 -2.14823 D31 3.12372 -0.00002 -0.00079 0.00170 0.00090 3.12462 D32 -0.02008 0.00000 -0.00123 0.00304 0.00180 -0.01828 D33 -1.01394 0.00041 -0.00118 0.00573 0.00455 -1.00939 D34 2.12545 0.00043 -0.00161 0.00707 0.00545 2.13091 D35 -0.94722 0.00019 -0.00157 0.00399 0.00243 -0.94479 D36 -3.10908 0.00043 0.01060 0.00451 0.01499 -3.09409 D37 1.09853 -0.00033 0.00221 -0.00129 0.00094 1.09947 D38 -3.10164 0.00000 -0.00087 -0.00107 -0.00191 -3.10355 D39 1.01969 0.00024 0.01131 -0.00055 0.01065 1.03034 D40 -1.05589 -0.00052 0.00292 -0.00635 -0.00341 -1.05929 D41 1.08273 0.00007 0.00183 -0.00077 0.00110 1.08383 D42 -1.07913 0.00031 0.01401 -0.00025 0.01366 -1.06547 D43 3.12848 -0.00045 0.00562 -0.00605 -0.00040 3.12809 D44 3.08791 -0.00032 -0.00107 -0.00672 -0.00776 3.08015 D45 -1.16296 -0.00021 -0.00088 -0.00400 -0.00486 -1.16781 D46 0.96093 -0.00026 0.00087 -0.00563 -0.00475 0.95618 D47 1.04693 0.00001 -0.00296 -0.00095 -0.00393 1.04300 D48 3.07924 0.00012 -0.00277 0.00177 -0.00102 3.07822 D49 -1.08006 0.00006 -0.00101 0.00014 -0.00091 -1.08097 D50 -1.03611 -0.00001 -0.00006 -0.00210 -0.00217 -1.03828 D51 0.99621 0.00010 0.00013 0.00061 0.00074 0.99694 D52 3.12009 0.00004 0.00189 -0.00101 0.00084 3.12093 D53 -0.00043 0.00000 -0.00001 0.00022 0.00021 -0.00022 D54 2.13247 -0.00033 -0.01343 0.00108 -0.01227 2.12020 D55 -2.13952 0.00013 -0.00715 0.00756 0.00043 -2.13909 D56 -2.13332 0.00033 0.01337 -0.00067 0.01263 -2.12069 D57 -0.00042 0.00000 -0.00004 0.00019 0.00015 -0.00027 D58 2.01077 0.00046 0.00623 0.00667 0.01285 2.02362 D59 2.13850 -0.00012 0.00715 -0.00715 -0.00001 2.13849 D60 -2.01179 -0.00045 -0.00626 -0.00628 -0.01249 -2.02428 D61 -0.00060 0.00000 0.00002 0.00020 0.00021 -0.00038 D62 1.84445 0.00018 0.00529 -0.00003 0.00527 1.84972 D63 -2.32983 0.00029 0.00492 0.00184 0.00690 -2.32293 D64 -0.24524 0.00012 0.00246 0.00202 0.00443 -0.24081 D65 -1.84356 -0.00018 -0.00529 -0.00031 -0.00561 -1.84917 D66 0.24623 -0.00013 -0.00249 -0.00235 -0.00479 0.24145 D67 2.33079 -0.00029 -0.00491 -0.00220 -0.00726 2.32353 D68 -0.00032 0.00000 -0.00002 0.00015 0.00014 -0.00018 D69 2.11392 -0.00015 -0.00327 -0.00123 -0.00450 2.10943 D70 -2.10654 0.00021 -0.00057 0.00338 0.00281 -2.10372 D71 -2.11466 0.00015 0.00325 0.00158 0.00482 -2.10984 D72 -0.00042 0.00000 0.00000 0.00019 0.00019 -0.00023 D73 2.06231 0.00036 0.00269 0.00480 0.00750 2.06981 D74 2.10580 -0.00021 0.00056 -0.00308 -0.00253 2.10327 D75 -2.06315 -0.00036 -0.00269 -0.00447 -0.00716 -2.07031 D76 -0.00042 0.00000 0.00001 0.00014 0.00015 -0.00027 D77 0.40967 -0.00004 -0.00297 -0.00342 -0.00638 0.40329 D78 2.44920 0.00117 0.00401 0.00667 0.01080 2.46000 D79 -1.69105 -0.00108 -0.00797 -0.01074 -0.01877 -1.70982 D80 -0.41008 0.00004 0.00298 0.00356 0.00653 -0.40354 D81 -2.44964 -0.00117 -0.00393 -0.00659 -0.01063 -2.46027 D82 1.69050 0.00110 0.00800 0.01098 0.01903 1.70953 Item Value Threshold Converged? Maximum Force 0.005064 0.000450 NO RMS Force 0.000913 0.000300 NO Maximum Displacement 0.029244 0.001800 NO RMS Displacement 0.007179 0.001200 NO Predicted change in Energy=-3.536803D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.622456 0.669551 1.486368 2 6 0 -0.729271 1.294344 0.113237 3 6 0 -0.729143 -1.294273 0.114010 4 6 0 -0.622446 -0.668650 1.486775 5 1 0 -0.554072 1.281168 2.382641 6 1 0 -0.553981 -1.279730 2.383411 7 6 0 0.433727 0.775580 -0.765879 8 1 0 0.334713 1.186978 -1.776886 9 6 0 0.433681 -0.775918 -0.765565 10 1 0 0.334369 -1.187727 -1.776368 11 1 0 -0.709311 -2.386692 0.148246 12 1 0 -0.709530 2.386783 0.146828 13 6 0 -2.036821 -0.778600 -0.555108 14 1 0 -2.104465 -1.170077 -1.577894 15 1 0 -2.898402 -1.171670 -0.008389 16 6 0 -2.036821 0.778146 -0.555711 17 1 0 -2.104228 1.168807 -1.578828 18 1 0 -2.898548 1.171653 -0.009533 19 8 0 1.726668 1.143901 -0.285829 20 8 0 1.726793 -1.144118 -0.285857 21 6 0 2.334090 -0.000106 0.281371 22 1 0 3.397749 -0.000064 0.019703 23 1 0 2.212326 -0.000105 1.372849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512371 0.000000 3 C 2.398198 2.588617 0.000000 4 C 1.338201 2.398200 1.512373 0.000000 5 H 1.087224 2.276195 3.436602 2.146868 0.000000 6 H 2.146874 3.436608 2.276196 1.087226 2.560898 7 C 2.489856 1.547425 2.531948 2.876761 3.338344 8 H 3.439874 2.171671 3.296041 3.874402 4.254465 9 C 2.876805 2.531943 1.547418 2.489969 3.888246 10 H 3.874331 3.295847 2.171621 3.439918 4.917532 11 H 3.337474 3.681256 1.093135 2.179650 4.297652 12 H 2.179642 1.093134 3.681255 3.337471 2.499082 13 C 2.874925 2.540368 1.556811 2.486329 3.882210 14 H 3.869145 3.290053 2.183913 3.440931 4.908987 15 H 3.286993 3.286510 2.176166 2.769209 4.150822 16 C 2.486425 1.556804 2.540368 2.874965 3.329487 17 H 3.440979 2.183885 3.289883 3.869090 4.255449 18 H 2.769553 2.176210 3.286697 3.287293 3.351277 19 O 2.980616 2.492693 3.483614 3.456270 3.513026 20 O 3.456753 3.483909 2.492802 2.981143 4.266760 21 C 3.262150 3.329872 3.329605 3.262063 3.794533 22 H 4.331459 4.326261 4.326095 4.331428 4.779322 23 H 2.915015 3.451842 3.451345 2.914767 3.211589 6 7 8 9 10 6 H 0.000000 7 C 3.888173 0.000000 8 H 4.917570 1.095987 0.000000 9 C 3.338465 1.551498 2.210323 0.000000 10 H 4.254572 2.210324 2.374705 1.095980 0.000000 11 H 2.499090 3.484555 4.191329 2.176252 2.496182 12 H 4.297652 2.176246 2.496128 3.484548 4.191125 13 C 3.329390 2.926347 3.313670 2.479451 2.698407 14 H 4.255345 3.299601 3.397777 2.693960 2.446960 15 H 3.350924 3.933021 4.375366 3.439870 3.684672 16 C 3.882281 2.479473 2.698626 2.926181 3.313186 17 H 4.908965 2.693832 2.447037 3.299142 3.396915 18 H 4.151199 3.439911 3.684799 3.932985 4.374943 19 O 4.266168 1.427517 2.040256 2.363825 3.097852 20 O 3.513589 2.363828 3.097590 1.427526 2.040189 21 C 3.794333 2.304301 3.105334 2.304238 3.105417 22 H 4.779208 3.162940 3.744194 3.162956 3.744423 23 H 3.211095 2.887778 3.854274 2.887608 3.854184 11 12 13 14 15 11 H 0.000000 12 H 4.773475 0.000000 13 C 2.200670 3.503436 0.000000 14 H 2.531041 4.191868 1.097233 0.000000 15 H 2.508572 4.180651 1.093493 1.758887 0.000000 16 C 3.503433 2.200676 1.556746 2.201138 2.200833 17 H 4.191677 2.531114 2.201123 2.338884 2.928280 18 H 4.180846 2.508543 2.200843 2.928143 2.343323 19 O 4.311322 2.768937 4.234663 4.658487 5.179779 20 O 2.768941 4.311630 3.790896 4.043336 4.633592 21 C 3.869858 3.870267 4.517811 4.952420 5.369869 22 H 4.751889 4.752151 5.520061 5.847700 6.404292 23 H 3.966284 3.967066 4.730573 5.358209 5.422170 16 17 18 19 20 16 C 0.000000 17 H 1.097237 0.000000 18 H 1.093495 1.758874 0.000000 19 O 3.790839 4.043295 4.633544 0.000000 20 O 4.234703 4.658124 5.180051 2.288019 0.000000 21 C 4.517881 4.952310 5.370116 1.414012 1.413973 22 H 5.520078 5.847505 6.404462 2.048052 2.048003 23 H 4.730779 5.358302 5.422641 2.072638 2.072634 21 22 23 21 C 0.000000 22 H 1.095372 0.000000 23 H 1.098249 1.798952 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 -0.629970 0.669473 1.480530 2 6 0 -0.728989 1.294331 0.106844 3 6 0 -0.728755 -1.294286 0.107488 4 6 0 -0.629905 -0.668728 1.480869 5 1 0 -0.566719 1.281048 2.377208 6 1 0 -0.566522 -1.279850 2.377849 7 6 0 0.439018 0.775661 -0.765660 8 1 0 0.345746 1.187107 -1.777194 9 6 0 0.439037 -0.775837 -0.765425 10 1 0 0.345501 -1.187598 -1.776797 11 1 0 -0.709072 -2.386705 0.141781 12 1 0 -0.709487 2.386770 0.140602 13 6 0 -2.032623 -0.778634 -0.569042 14 1 0 -2.094424 -1.170062 -1.592216 15 1 0 -2.897287 -1.171769 -0.027259 16 6 0 -2.032686 0.778112 -0.569566 17 1 0 -2.094282 1.168822 -1.593031 18 1 0 -2.897527 1.171554 -0.028285 19 8 0 1.729189 1.144013 -0.278236 20 8 0 1.729412 -1.144006 -0.278378 21 6 0 2.333419 0.000003 0.292357 22 1 0 3.398551 0.000103 0.036751 23 1 0 2.205441 -0.000057 1.383124 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0387468 1.1641900 1.0614468 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 675.1287468974 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\ex2\hopefully correct\endo product b3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000083 -0.000143 0.000023 Ang= -0.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.585669778 A.U. after 10 cycles NFock= 10 Conv=0.59D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000166378 0.001027006 -0.000227308 2 6 -0.000287282 -0.000620396 0.000753198 3 6 -0.000303617 0.000619205 0.000756519 4 6 -0.000135425 -0.001027201 -0.000230340 5 1 0.000028830 -0.000408983 -0.000179539 6 1 0.000026751 0.000409793 -0.000180116 7 6 0.001286678 0.001186002 0.000414394 8 1 0.000098969 0.000150867 -0.000571994 9 6 0.001294731 -0.001190156 0.000406450 10 1 0.000096418 -0.000151028 -0.000574467 11 1 0.000007937 -0.000480220 0.000035501 12 1 0.000006550 0.000481033 0.000035524 13 6 0.000024732 0.000309746 -0.000026915 14 1 -0.000017040 0.000057188 -0.000166196 15 1 -0.000459962 0.000082657 0.000173316 16 6 0.000023353 -0.000311329 -0.000028418 17 1 -0.000016278 -0.000056587 -0.000164038 18 1 -0.000457201 -0.000083313 0.000175934 19 8 -0.001063926 -0.001008442 -0.000133946 20 8 -0.001082132 0.001002396 -0.000132701 21 6 0.000282186 0.000010255 -0.000778428 22 1 0.000704697 0.000000538 -0.000111850 23 1 0.000107411 0.000000967 0.000755420 ------------------------------------------------------------------- Cartesian Forces: Max 0.001294731 RMS 0.000529051 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000838015 RMS 0.000255271 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.74D-04 DEPred=-3.54D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 8.57D-02 DXNew= 8.4853D-01 2.5703D-01 Trust test= 1.06D+00 RLast= 8.57D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00366 0.00626 0.01163 0.01269 0.01620 Eigenvalues --- 0.01843 0.01963 0.02917 0.03162 0.03711 Eigenvalues --- 0.04252 0.04478 0.04623 0.04842 0.04889 Eigenvalues --- 0.04941 0.05010 0.05487 0.06542 0.06946 Eigenvalues --- 0.07463 0.07569 0.07740 0.07810 0.08307 Eigenvalues --- 0.08388 0.08821 0.09083 0.09865 0.10130 Eigenvalues --- 0.11743 0.12150 0.12375 0.14940 0.16000 Eigenvalues --- 0.16847 0.18518 0.20525 0.23408 0.24228 Eigenvalues --- 0.25537 0.25596 0.27293 0.27650 0.28069 Eigenvalues --- 0.30092 0.32590 0.32909 0.33020 0.33102 Eigenvalues --- 0.33183 0.33195 0.33355 0.33377 0.33850 Eigenvalues --- 0.34086 0.35505 0.35899 0.36213 0.36483 Eigenvalues --- 0.37858 0.39066 0.51521 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.22946973D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.07407 -0.07407 Iteration 1 RMS(Cart)= 0.00578211 RMS(Int)= 0.00002445 Iteration 2 RMS(Cart)= 0.00002900 RMS(Int)= 0.00000560 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000560 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85797 -0.00049 -0.00015 -0.00170 -0.00185 2.85612 R2 2.52883 0.00034 0.00033 0.00050 0.00082 2.52965 R3 2.05456 -0.00038 0.00010 -0.00092 -0.00083 2.05373 R4 2.92421 0.00084 -0.00007 0.00328 0.00321 2.92742 R5 2.06572 0.00048 -0.00002 0.00125 0.00122 2.06695 R6 2.94193 0.00045 -0.00002 0.00164 0.00162 2.94356 R7 2.85797 -0.00049 -0.00015 -0.00170 -0.00184 2.85613 R8 2.92420 0.00084 -0.00006 0.00327 0.00320 2.92740 R9 2.06573 0.00048 -0.00002 0.00125 0.00122 2.06695 R10 2.94195 0.00045 -0.00002 0.00166 0.00164 2.94358 R11 2.05456 -0.00038 0.00010 -0.00093 -0.00083 2.05373 R12 2.07112 0.00057 0.00007 0.00160 0.00168 2.07279 R13 2.93191 0.00062 0.00018 0.00266 0.00284 2.93475 R14 2.69762 -0.00071 -0.00117 -0.00203 -0.00319 2.69442 R15 2.07110 0.00058 0.00007 0.00161 0.00169 2.07279 R16 2.69763 -0.00072 -0.00117 -0.00205 -0.00322 2.69442 R17 2.07347 0.00014 -0.00008 0.00033 0.00025 2.07372 R18 2.06640 0.00042 -0.00022 0.00114 0.00092 2.06732 R19 2.94182 -0.00027 0.00037 -0.00132 -0.00094 2.94089 R20 2.07348 0.00013 -0.00008 0.00033 0.00024 2.07372 R21 2.06641 0.00042 -0.00022 0.00114 0.00092 2.06733 R22 2.67210 -0.00007 -0.00111 -0.00049 -0.00159 2.67050 R23 2.67202 -0.00005 -0.00111 -0.00044 -0.00155 2.67047 R24 2.06995 0.00071 0.00036 0.00208 0.00243 2.07239 R25 2.07539 0.00074 0.00053 0.00218 0.00271 2.07810 A1 1.99698 0.00007 0.00013 0.00009 0.00022 1.99720 A2 2.11825 0.00021 0.00081 0.00183 0.00264 2.12089 A3 2.16796 -0.00028 -0.00095 -0.00192 -0.00287 2.16509 A4 1.90100 0.00010 -0.00010 0.00043 0.00033 1.90132 A5 1.96458 0.00001 0.00024 -0.00036 -0.00012 1.96446 A6 1.88859 -0.00017 0.00018 -0.00059 -0.00041 1.88818 A7 1.91656 -0.00010 0.00014 -0.00032 -0.00018 1.91638 A8 1.85039 0.00011 -0.00050 0.00116 0.00066 1.85105 A9 1.93878 0.00006 -0.00001 -0.00022 -0.00022 1.93856 A10 1.90113 0.00009 -0.00010 0.00033 0.00023 1.90136 A11 1.96459 0.00001 0.00024 -0.00036 -0.00012 1.96446 A12 1.88848 -0.00016 0.00018 -0.00050 -0.00032 1.88816 A13 1.91658 -0.00010 0.00015 -0.00034 -0.00019 1.91638 A14 1.85037 0.00011 -0.00049 0.00117 0.00067 1.85104 A15 1.93876 0.00006 -0.00001 -0.00020 -0.00021 1.93855 A16 1.99697 0.00007 0.00013 0.00010 0.00023 1.99720 A17 2.16797 -0.00028 -0.00095 -0.00193 -0.00287 2.16509 A18 2.11824 0.00021 0.00081 0.00183 0.00265 2.12089 A19 1.90745 0.00001 -0.00051 0.00028 -0.00024 1.90721 A20 1.91251 -0.00016 0.00014 -0.00095 -0.00081 1.91171 A21 1.98578 0.00044 0.00001 0.00322 0.00323 1.98901 A22 1.95579 0.00007 -0.00054 -0.00087 -0.00141 1.95438 A23 1.87044 -0.00010 0.00110 -0.00091 0.00019 1.87063 A24 1.83172 -0.00026 -0.00017 -0.00080 -0.00098 1.83074 A25 1.91253 -0.00016 0.00014 -0.00097 -0.00083 1.91169 A26 1.90740 0.00001 -0.00051 0.00030 -0.00023 1.90717 A27 1.98591 0.00044 0.00001 0.00317 0.00318 1.98909 A28 1.95580 0.00007 -0.00055 -0.00084 -0.00139 1.95441 A29 1.83172 -0.00026 -0.00016 -0.00083 -0.00100 1.83071 A30 1.87035 -0.00010 0.00110 -0.00085 0.00025 1.87060 A31 1.91160 0.00001 -0.00029 0.00044 0.00015 1.91175 A32 1.90485 0.00016 -0.00025 0.00209 0.00184 1.90669 A33 1.90859 0.00005 0.00010 -0.00003 0.00006 1.90865 A34 1.86421 0.00004 0.00043 0.00049 0.00093 1.86514 A35 1.93523 -0.00003 -0.00008 -0.00096 -0.00104 1.93419 A36 1.93870 -0.00022 0.00009 -0.00195 -0.00186 1.93683 A37 1.90859 0.00005 0.00009 -0.00004 0.00005 1.90865 A38 1.91156 0.00000 -0.00028 0.00044 0.00016 1.91172 A39 1.90491 0.00016 -0.00025 0.00206 0.00181 1.90672 A40 1.93521 -0.00003 -0.00009 -0.00093 -0.00102 1.93419 A41 1.93871 -0.00022 0.00009 -0.00196 -0.00187 1.93684 A42 1.86419 0.00004 0.00043 0.00051 0.00094 1.86513 A43 1.89149 0.00064 0.00013 0.00449 0.00459 1.89608 A44 1.89144 0.00064 0.00013 0.00452 0.00462 1.89606 A45 1.88511 -0.00064 0.00032 -0.00120 -0.00092 1.88420 A46 1.89788 0.00028 0.00064 0.00145 0.00208 1.89996 A47 1.92946 0.00011 0.00040 0.00001 0.00042 1.92989 A48 1.89786 0.00028 0.00064 0.00146 0.00210 1.89995 A49 1.92951 0.00011 0.00039 0.00003 0.00043 1.92994 A50 1.92311 -0.00013 -0.00231 -0.00168 -0.00399 1.91912 D1 -0.99486 -0.00008 0.00018 -0.00072 -0.00054 -0.99540 D2 -3.12469 -0.00003 -0.00008 -0.00038 -0.00045 -3.12515 D3 1.00921 0.00001 -0.00036 0.00056 0.00020 1.00941 D4 2.14819 -0.00007 0.00009 -0.00225 -0.00216 2.14602 D5 0.01835 -0.00003 -0.00017 -0.00191 -0.00208 0.01627 D6 -2.13093 0.00002 -0.00045 -0.00097 -0.00143 -2.13235 D7 0.00008 -0.00001 0.00002 -0.00022 -0.00020 -0.00012 D8 -3.14017 0.00001 -0.00006 -0.00146 -0.00152 3.14150 D9 3.14017 -0.00001 0.00012 0.00136 0.00148 -3.14154 D10 -0.00008 0.00000 0.00004 0.00012 0.00016 0.00008 D11 3.09446 -0.00006 -0.00112 -0.00129 -0.00241 3.09205 D12 0.94515 -0.00005 -0.00020 0.00022 0.00002 0.94517 D13 -1.09903 0.00011 -0.00008 -0.00014 -0.00021 -1.09924 D14 -1.03008 -0.00005 -0.00080 -0.00166 -0.00246 -1.03254 D15 3.10380 -0.00004 0.00012 -0.00015 -0.00003 3.10377 D16 1.05963 0.00012 0.00024 -0.00051 -0.00027 1.05936 D17 1.06575 0.00003 -0.00102 -0.00142 -0.00244 1.06331 D18 -1.08355 0.00004 -0.00010 0.00009 -0.00001 -1.08356 D19 -3.12773 0.00020 0.00001 -0.00027 -0.00025 -3.12797 D20 -0.95589 0.00001 0.00034 -0.00032 0.00002 -0.95587 D21 -3.07981 0.00001 0.00057 0.00058 0.00114 -3.07867 D22 1.16816 -0.00012 0.00035 -0.00146 -0.00112 1.16705 D23 1.08118 0.00010 0.00006 0.00048 0.00054 1.08172 D24 -1.04275 0.00010 0.00028 0.00138 0.00166 -1.04108 D25 -3.07796 -0.00004 0.00006 -0.00066 -0.00059 -3.07855 D26 -3.12072 0.00008 -0.00008 0.00068 0.00060 -3.12012 D27 1.03854 0.00008 0.00015 0.00158 0.00173 1.04026 D28 -0.99667 -0.00006 -0.00007 -0.00046 -0.00053 -0.99720 D29 0.99466 0.00008 -0.00020 0.00106 0.00086 0.99552 D30 -2.14823 0.00007 -0.00014 0.00227 0.00213 -2.14609 D31 3.12462 0.00003 0.00007 0.00063 0.00069 3.12531 D32 -0.01828 0.00002 0.00013 0.00183 0.00197 -0.01631 D33 -1.00939 -0.00001 0.00034 -0.00022 0.00012 -1.00927 D34 2.13091 -0.00002 0.00040 0.00098 0.00139 2.13229 D35 -0.94479 0.00005 0.00018 -0.00032 -0.00014 -0.94493 D36 -3.09409 0.00006 0.00111 0.00116 0.00227 -3.09182 D37 1.09947 -0.00011 0.00007 -0.00004 0.00002 1.09949 D38 -3.10355 0.00004 -0.00014 0.00012 -0.00001 -3.10357 D39 1.03034 0.00005 0.00079 0.00161 0.00240 1.03273 D40 -1.05929 -0.00012 -0.00025 0.00041 0.00015 -1.05915 D41 1.08383 -0.00004 0.00008 -0.00013 -0.00005 1.08378 D42 -1.06547 -0.00003 0.00101 0.00135 0.00236 -1.06310 D43 3.12809 -0.00020 -0.00003 0.00015 0.00012 3.12820 D44 3.08015 -0.00002 -0.00057 -0.00071 -0.00129 3.07886 D45 -1.16781 0.00012 -0.00036 0.00132 0.00096 -1.16685 D46 0.95618 -0.00001 -0.00035 0.00022 -0.00014 0.95604 D47 1.04300 -0.00010 -0.00029 -0.00146 -0.00175 1.04125 D48 3.07822 0.00004 -0.00008 0.00058 0.00050 3.07873 D49 -1.08097 -0.00010 -0.00007 -0.00053 -0.00060 -1.08157 D50 -1.03828 -0.00008 -0.00016 -0.00164 -0.00180 -1.04008 D51 0.99694 0.00006 0.00005 0.00040 0.00045 0.99739 D52 3.12093 -0.00008 0.00006 -0.00071 -0.00065 3.12028 D53 -0.00022 0.00000 0.00002 0.00003 0.00004 -0.00018 D54 2.12020 -0.00005 -0.00091 -0.00083 -0.00174 2.11846 D55 -2.13909 -0.00028 0.00003 -0.00273 -0.00270 -2.14179 D56 -2.12069 0.00005 0.00094 0.00090 0.00184 -2.11886 D57 -0.00027 0.00000 0.00001 0.00005 0.00006 -0.00021 D58 2.02362 -0.00023 0.00095 -0.00186 -0.00091 2.02272 D59 2.13849 0.00029 0.00000 0.00288 0.00288 2.14136 D60 -2.02428 0.00023 -0.00093 0.00202 0.00110 -2.02318 D61 -0.00038 0.00000 0.00002 0.00012 0.00013 -0.00025 D62 1.84972 -0.00005 0.00039 0.00750 0.00790 1.85762 D63 -2.32293 0.00017 0.00051 0.00923 0.00975 -2.31318 D64 -0.24081 0.00007 0.00033 0.00739 0.00773 -0.23308 D65 -1.84917 0.00004 -0.00042 -0.00762 -0.00804 -1.85722 D66 0.24145 -0.00008 -0.00035 -0.00758 -0.00795 0.23350 D67 2.32353 -0.00018 -0.00054 -0.00938 -0.00993 2.31360 D68 -0.00018 0.00000 0.00001 0.00003 0.00004 -0.00014 D69 2.10943 0.00002 -0.00033 -0.00005 -0.00038 2.10905 D70 -2.10372 -0.00009 0.00021 -0.00127 -0.00106 -2.10479 D71 -2.10984 -0.00002 0.00036 0.00011 0.00047 -2.10936 D72 -0.00023 0.00000 0.00001 0.00004 0.00006 -0.00018 D73 2.06981 -0.00011 0.00056 -0.00119 -0.00063 2.06918 D74 2.10327 0.00009 -0.00019 0.00138 0.00119 2.10446 D75 -2.07031 0.00011 -0.00053 0.00130 0.00077 -2.06954 D76 -0.00027 0.00000 0.00001 0.00008 0.00009 -0.00019 D77 0.40329 -0.00029 -0.00047 -0.01322 -0.01369 0.38960 D78 2.46000 -0.00016 0.00080 -0.01137 -0.01057 2.44943 D79 -1.70982 -0.00008 -0.00139 -0.01251 -0.01389 -1.72371 D80 -0.40354 0.00029 0.00048 0.01329 0.01377 -0.38977 D81 -2.46027 0.00016 -0.00079 0.01145 0.01066 -2.44961 D82 1.70953 0.00008 0.00141 0.01257 0.01397 1.72351 Item Value Threshold Converged? Maximum Force 0.000838 0.000450 NO RMS Force 0.000255 0.000300 YES Maximum Displacement 0.045704 0.001800 NO RMS Displacement 0.005781 0.001200 NO Predicted change in Energy=-3.126989D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.628725 0.669750 1.487723 2 6 0 -0.731756 1.294456 0.115339 3 6 0 -0.731666 -1.294408 0.116099 4 6 0 -0.628592 -0.668884 1.488112 5 1 0 -0.561247 1.278537 2.385459 6 1 0 -0.561066 -1.277138 2.386205 7 6 0 0.435244 0.776297 -0.761815 8 1 0 0.337030 1.186588 -1.774312 9 6 0 0.435203 -0.776706 -0.761483 10 1 0 0.336751 -1.187452 -1.773769 11 1 0 -0.712478 -2.387469 0.150831 12 1 0 -0.712626 2.387538 0.149434 13 6 0 -2.038438 -0.778333 -0.556487 14 1 0 -2.103230 -1.168760 -1.579999 15 1 0 -2.902954 -1.169686 -0.012198 16 6 0 -2.038429 0.777916 -0.557052 17 1 0 -2.103036 1.167602 -1.580859 18 1 0 -2.903040 1.169676 -0.013208 19 8 0 1.727046 1.142835 -0.282357 20 8 0 1.727110 -1.143075 -0.282190 21 6 0 2.342468 -0.000071 0.276270 22 1 0 3.404539 -0.000068 0.003011 23 1 0 2.236512 0.000035 1.370838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511394 0.000000 3 C 2.397888 2.588864 0.000000 4 C 1.338634 2.397884 1.511397 0.000000 5 H 1.086786 2.276570 3.434979 2.145277 0.000000 6 H 2.145279 3.434977 2.276573 1.086787 2.555675 7 C 2.490744 1.549122 2.533818 2.877927 3.339247 8 H 3.441029 2.173643 3.297136 3.875385 4.256648 9 C 2.878039 2.533835 1.549112 2.490775 3.888468 10 H 3.875394 3.297015 2.173605 3.441027 4.917996 11 H 3.337797 3.682146 1.093781 2.179195 4.296048 12 H 2.179186 1.093781 3.682146 3.337789 2.500522 13 C 2.874549 2.540713 1.557677 2.485966 3.881733 14 H 3.868489 3.289764 2.184885 3.440601 4.908343 15 H 3.287158 3.286694 2.178648 2.770280 4.150439 16 C 2.485975 1.557663 2.540726 2.874641 3.330324 17 H 3.440588 2.184854 3.289653 3.868494 4.256888 18 H 2.770421 2.178662 3.286837 3.287458 3.354020 19 O 2.984401 2.495367 3.484851 3.459178 3.517377 20 O 3.459608 3.485055 2.495419 2.984654 4.268154 21 C 3.277845 3.339544 3.339351 3.277662 3.809866 22 H 4.349741 4.335591 4.335469 4.349595 4.799828 23 H 2.944786 3.473099 3.472755 2.944491 3.239055 6 7 8 9 10 6 H 0.000000 7 C 3.888349 0.000000 8 H 4.917970 1.096876 0.000000 9 C 3.339300 1.553003 2.211330 0.000000 10 H 4.256701 2.211349 2.374040 1.096872 0.000000 11 H 2.500531 3.487063 4.193033 2.178083 2.499002 12 H 4.296041 2.178091 2.498972 3.487079 4.192905 13 C 3.330296 2.928846 3.314644 2.482121 2.700126 14 H 4.256852 3.300989 3.397101 2.695796 2.447735 15 H 3.353852 3.936031 4.376593 3.443712 3.687701 16 C 3.881831 2.482134 2.700285 2.928736 3.314295 17 H 4.908363 2.695704 2.447797 3.300661 3.396477 18 H 4.150775 3.443734 3.687795 3.936011 4.376286 19 O 4.267664 1.425826 2.039605 2.362850 3.096364 20 O 3.517678 2.362826 3.096140 1.425824 2.039577 21 C 3.809624 2.306051 3.104002 2.306026 3.104100 22 H 4.799640 3.162975 3.738535 3.163001 3.738736 23 H 3.238608 2.897474 3.861076 2.897384 3.861058 11 12 13 14 15 11 H 0.000000 12 H 4.775007 0.000000 13 C 2.201769 3.504118 0.000000 14 H 2.532827 4.191894 1.097364 0.000000 15 H 2.511526 4.180610 1.093981 1.759988 0.000000 16 C 3.504127 2.201762 1.556249 2.200039 2.199414 17 H 4.191770 2.532863 2.200040 2.336363 2.926343 18 H 4.180760 2.511484 2.199416 2.926229 2.339362 19 O 4.313001 2.772675 4.236142 4.658150 5.182435 20 O 2.772655 4.313217 3.793103 4.044314 4.638006 21 C 3.879188 3.879480 4.526755 4.957399 5.381976 22 H 4.761445 4.761633 5.526728 5.848699 6.415037 23 H 3.985615 3.986153 4.753486 5.376512 5.449325 16 17 18 19 20 16 C 0.000000 17 H 1.097366 0.000000 18 H 1.093981 1.759983 0.000000 19 O 3.793075 4.044286 4.637980 0.000000 20 O 4.236158 4.657874 5.182612 2.285910 0.000000 21 C 4.526803 4.957308 5.382143 1.413168 1.413153 22 H 5.526737 5.848545 6.415148 2.049792 2.049773 23 H 4.753627 5.376561 5.449646 2.073307 2.073328 21 22 23 21 C 0.000000 22 H 1.096660 0.000000 23 H 1.099684 1.798676 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 -0.636892 0.669599 1.480343 2 6 0 -0.731059 1.294444 0.107386 3 6 0 -0.730868 -1.294420 0.107876 4 6 0 -0.636706 -0.669036 1.480592 5 1 0 -0.575254 1.278294 2.378560 6 1 0 -0.574973 -1.277381 2.379040 7 6 0 0.441619 0.776424 -0.762247 8 1 0 0.349947 1.186817 -1.775316 9 6 0 0.441639 -0.776579 -0.762078 10 1 0 0.349762 -1.187222 -1.775023 11 1 0 -0.711860 -2.387484 0.142617 12 1 0 -0.712195 2.387523 0.141718 13 6 0 -2.033277 -0.778327 -0.573105 14 1 0 -2.091424 -1.168650 -1.597056 15 1 0 -2.901284 -1.169772 -0.034467 16 6 0 -2.033328 0.777922 -0.573507 17 1 0 -2.091320 1.167713 -1.597671 18 1 0 -2.901460 1.169590 -0.035234 19 8 0 1.730273 1.142964 -0.274395 20 8 0 1.730430 -1.142946 -0.274467 21 6 0 2.342112 0.000024 0.288087 22 1 0 3.405930 0.000098 0.021711 23 1 0 2.229070 0.000011 1.381945 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0400999 1.1612040 1.0588954 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.8124225889 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.02D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\ex2\hopefully correct\endo product b3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000023 0.000660 0.000002 Ang= -0.08 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.585700758 A.U. after 10 cycles NFock= 10 Conv=0.46D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000140495 0.000137672 -0.000072561 2 6 -0.000096045 0.000003551 0.000341423 3 6 -0.000097080 -0.000003646 0.000341701 4 6 0.000123570 -0.000138895 -0.000072161 5 1 -0.000003968 -0.000023565 -0.000077715 6 1 -0.000002392 0.000023717 -0.000078129 7 6 0.000245692 0.000263396 -0.000242847 8 1 0.000017066 0.000036761 -0.000066926 9 6 0.000251051 -0.000259191 -0.000242906 10 1 0.000019153 -0.000034837 -0.000068573 11 1 -0.000004720 -0.000090965 -0.000028449 12 1 -0.000004949 0.000091001 -0.000028885 13 6 0.000256151 0.000136741 -0.000055043 14 1 -0.000038373 -0.000048037 -0.000024487 15 1 -0.000020989 -0.000070949 0.000043881 16 6 0.000253205 -0.000138001 -0.000057836 17 1 -0.000039604 0.000047102 -0.000024803 18 1 -0.000020293 0.000071214 0.000044646 19 8 -0.000520935 0.000202483 0.000156887 20 8 -0.000522775 -0.000208207 0.000160755 21 6 0.000238495 0.000005189 0.000270367 22 1 -0.000064164 -0.000000944 -0.000275812 23 1 -0.000108594 -0.000001590 0.000057472 ------------------------------------------------------------------- Cartesian Forces: Max 0.000522775 RMS 0.000164178 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000386980 RMS 0.000088881 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.10D-05 DEPred=-3.13D-05 R= 9.91D-01 TightC=F SS= 1.41D+00 RLast= 4.22D-02 DXNew= 8.4853D-01 1.2668D-01 Trust test= 9.91D-01 RLast= 4.22D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00366 0.00626 0.01043 0.01165 0.01621 Eigenvalues --- 0.01839 0.01966 0.03038 0.03160 0.03711 Eigenvalues --- 0.04257 0.04479 0.04609 0.04833 0.04886 Eigenvalues --- 0.04944 0.05005 0.05547 0.06534 0.06854 Eigenvalues --- 0.07464 0.07565 0.07737 0.07813 0.08229 Eigenvalues --- 0.08376 0.08836 0.09678 0.10131 0.10193 Eigenvalues --- 0.11745 0.12148 0.12400 0.15079 0.16000 Eigenvalues --- 0.16866 0.18519 0.21786 0.23617 0.24237 Eigenvalues --- 0.25353 0.25538 0.27285 0.28070 0.28772 Eigenvalues --- 0.29832 0.32517 0.32909 0.33020 0.33095 Eigenvalues --- 0.33194 0.33195 0.33346 0.33377 0.33773 Eigenvalues --- 0.33934 0.34924 0.35919 0.36213 0.36249 Eigenvalues --- 0.37268 0.39093 0.51360 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-3.04161818D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.98494 0.03487 -0.01981 Iteration 1 RMS(Cart)= 0.00128414 RMS(Int)= 0.00000226 Iteration 2 RMS(Cart)= 0.00000268 RMS(Int)= 0.00000085 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000085 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85612 -0.00012 -0.00001 -0.00064 -0.00065 2.85547 R2 2.52965 0.00013 0.00007 0.00019 0.00026 2.52991 R3 2.05373 -0.00008 0.00004 -0.00030 -0.00026 2.05347 R4 2.92742 -0.00010 -0.00007 0.00026 0.00019 2.92761 R5 2.06695 0.00009 -0.00002 0.00035 0.00033 2.06727 R6 2.94356 -0.00011 -0.00003 -0.00025 -0.00028 2.94328 R7 2.85613 -0.00012 -0.00001 -0.00064 -0.00065 2.85547 R8 2.92740 -0.00010 -0.00007 0.00028 0.00021 2.92761 R9 2.06695 0.00009 -0.00002 0.00035 0.00033 2.06727 R10 2.94358 -0.00012 -0.00003 -0.00027 -0.00030 2.94328 R11 2.05373 -0.00008 0.00004 -0.00030 -0.00026 2.05347 R12 2.07279 0.00007 -0.00001 0.00037 0.00036 2.07316 R13 2.93475 0.00026 0.00001 0.00177 0.00178 2.93653 R14 2.69442 -0.00039 -0.00026 -0.00112 -0.00138 2.69304 R15 2.07279 0.00007 -0.00001 0.00037 0.00036 2.07315 R16 2.69442 -0.00039 -0.00026 -0.00112 -0.00139 2.69303 R17 2.07372 0.00004 -0.00003 0.00015 0.00012 2.07384 R18 2.06732 0.00006 -0.00007 0.00032 0.00025 2.06757 R19 2.94089 0.00007 0.00011 -0.00035 -0.00023 2.94065 R20 2.07372 0.00004 -0.00003 0.00015 0.00012 2.07384 R21 2.06733 0.00006 -0.00007 0.00032 0.00025 2.06757 R22 2.67050 0.00021 -0.00027 0.00042 0.00015 2.67065 R23 2.67047 0.00021 -0.00027 0.00043 0.00016 2.67063 R24 2.07239 0.00001 0.00006 0.00024 0.00030 2.07269 R25 2.07810 0.00007 0.00010 0.00041 0.00051 2.07862 A1 1.99720 0.00003 0.00003 0.00019 0.00023 1.99743 A2 2.12089 -0.00004 0.00018 0.00003 0.00021 2.12110 A3 2.16509 0.00001 -0.00021 -0.00022 -0.00043 2.16466 A4 1.90132 -0.00006 -0.00003 -0.00084 -0.00087 1.90045 A5 1.96446 0.00001 0.00007 0.00027 0.00033 1.96479 A6 1.88818 0.00005 0.00005 0.00071 0.00077 1.88895 A7 1.91638 0.00001 0.00004 -0.00010 -0.00006 1.91632 A8 1.85105 -0.00005 -0.00014 -0.00006 -0.00020 1.85086 A9 1.93856 0.00003 0.00000 -0.00002 -0.00002 1.93854 A10 1.90136 -0.00006 -0.00003 -0.00084 -0.00087 1.90049 A11 1.96446 0.00001 0.00007 0.00027 0.00033 1.96479 A12 1.88816 0.00005 0.00005 0.00071 0.00076 1.88892 A13 1.91638 0.00002 0.00004 -0.00010 -0.00006 1.91632 A14 1.85104 -0.00005 -0.00014 -0.00005 -0.00019 1.85084 A15 1.93855 0.00003 0.00000 -0.00001 -0.00001 1.93854 A16 1.99720 0.00003 0.00003 0.00019 0.00023 1.99743 A17 2.16509 0.00001 -0.00021 -0.00022 -0.00043 2.16466 A18 2.12089 -0.00004 0.00018 0.00003 0.00021 2.12110 A19 1.90721 0.00010 -0.00013 0.00093 0.00080 1.90800 A20 1.91171 0.00000 0.00005 -0.00024 -0.00019 1.91152 A21 1.98901 -0.00024 -0.00005 -0.00204 -0.00208 1.98693 A22 1.95438 -0.00002 -0.00012 0.00063 0.00051 1.95489 A23 1.87063 0.00007 0.00029 0.00062 0.00091 1.87155 A24 1.83074 0.00008 -0.00003 0.00006 0.00003 1.83077 A25 1.91169 0.00000 0.00005 -0.00023 -0.00018 1.91151 A26 1.90717 0.00010 -0.00013 0.00094 0.00081 1.90798 A27 1.98909 -0.00024 -0.00005 -0.00206 -0.00210 1.98698 A28 1.95441 -0.00002 -0.00013 0.00061 0.00049 1.95490 A29 1.83071 0.00009 -0.00003 0.00008 0.00005 1.83076 A30 1.87060 0.00007 0.00029 0.00063 0.00092 1.87152 A31 1.91175 0.00000 -0.00008 0.00023 0.00015 1.91190 A32 1.90669 -0.00006 -0.00010 -0.00029 -0.00038 1.90630 A33 1.90865 0.00003 0.00003 0.00021 0.00024 1.90888 A34 1.86514 -0.00001 0.00010 -0.00027 -0.00017 1.86497 A35 1.93419 0.00003 -0.00001 0.00021 0.00021 1.93440 A36 1.93683 0.00000 0.00005 -0.00011 -0.00006 1.93677 A37 1.90865 0.00003 0.00002 0.00022 0.00024 1.90889 A38 1.91172 0.00000 -0.00008 0.00024 0.00016 1.91188 A39 1.90672 -0.00006 -0.00009 -0.00030 -0.00039 1.90633 A40 1.93419 0.00003 -0.00001 0.00021 0.00020 1.93439 A41 1.93684 0.00000 0.00005 -0.00011 -0.00006 1.93678 A42 1.86513 -0.00001 0.00010 -0.00027 -0.00017 1.86496 A43 1.89608 -0.00013 -0.00003 0.00093 0.00089 1.89697 A44 1.89606 -0.00013 -0.00003 0.00093 0.00089 1.89696 A45 1.88420 0.00010 0.00010 0.00056 0.00065 1.88485 A46 1.89996 -0.00010 0.00014 -0.00088 -0.00075 1.89922 A47 1.92989 -0.00005 0.00010 -0.00012 -0.00002 1.92987 A48 1.89995 -0.00010 0.00014 -0.00090 -0.00076 1.89920 A49 1.92994 -0.00005 0.00010 -0.00013 -0.00003 1.92990 A50 1.91912 0.00019 -0.00056 0.00143 0.00087 1.92000 D1 -0.99540 -0.00003 0.00006 -0.00087 -0.00082 -0.99621 D2 -3.12515 -0.00002 -0.00001 -0.00034 -0.00035 -3.12550 D3 1.00941 -0.00010 -0.00010 -0.00100 -0.00110 1.00831 D4 2.14602 0.00000 0.00006 -0.00078 -0.00073 2.14530 D5 0.01627 0.00002 -0.00002 -0.00025 -0.00026 0.01601 D6 -2.13235 -0.00006 -0.00010 -0.00091 -0.00101 -2.13336 D7 -0.00012 0.00000 0.00001 0.00010 0.00011 -0.00001 D8 3.14150 0.00004 0.00001 0.00004 0.00005 3.14155 D9 -3.14154 -0.00004 0.00001 0.00001 0.00001 -3.14152 D10 0.00008 0.00000 0.00001 -0.00005 -0.00004 0.00004 D11 3.09205 0.00005 -0.00026 0.00168 0.00142 3.09347 D12 0.94517 0.00001 -0.00005 0.00044 0.00039 0.94556 D13 -1.09924 0.00005 -0.00002 0.00180 0.00178 -1.09746 D14 -1.03254 0.00003 -0.00018 0.00140 0.00122 -1.03132 D15 3.10377 0.00000 0.00003 0.00016 0.00019 3.10396 D16 1.05936 0.00004 0.00007 0.00152 0.00159 1.06094 D17 1.06331 0.00004 -0.00024 0.00129 0.00106 1.06437 D18 -1.08356 0.00001 -0.00003 0.00005 0.00003 -1.08354 D19 -3.12797 0.00005 0.00001 0.00141 0.00142 -3.12656 D20 -0.95587 0.00009 0.00009 0.00081 0.00090 -0.95496 D21 -3.07867 0.00004 0.00013 0.00027 0.00040 -3.07827 D22 1.16705 0.00008 0.00011 0.00063 0.00073 1.16778 D23 1.08172 0.00002 0.00001 0.00016 0.00016 1.08188 D24 -1.04108 -0.00004 0.00005 -0.00039 -0.00034 -1.04142 D25 -3.07855 0.00000 0.00003 -0.00003 0.00000 -3.07856 D26 -3.12012 0.00002 -0.00003 0.00000 -0.00003 -3.12015 D27 1.04026 -0.00004 0.00001 -0.00055 -0.00054 1.03973 D28 -0.99720 0.00000 -0.00001 -0.00019 -0.00020 -0.99741 D29 0.99552 0.00003 -0.00007 0.00075 0.00068 0.99620 D30 -2.14609 0.00000 -0.00007 0.00080 0.00074 -2.14536 D31 3.12531 0.00001 0.00001 0.00020 0.00021 3.12552 D32 -0.01631 -0.00002 0.00001 0.00026 0.00027 -0.01604 D33 -1.00927 0.00010 0.00009 0.00087 0.00096 -1.00832 D34 2.13229 0.00006 0.00009 0.00093 0.00101 2.13331 D35 -0.94493 -0.00001 0.00005 -0.00054 -0.00049 -0.94542 D36 -3.09182 -0.00004 0.00026 -0.00177 -0.00151 -3.09332 D37 1.09949 -0.00005 0.00002 -0.00189 -0.00187 1.09762 D38 -3.10357 0.00000 -0.00004 -0.00025 -0.00029 -3.10385 D39 1.03273 -0.00003 0.00017 -0.00148 -0.00130 1.03143 D40 -1.05915 -0.00004 -0.00007 -0.00160 -0.00166 -1.06081 D41 1.08378 -0.00001 0.00002 -0.00015 -0.00013 1.08365 D42 -1.06310 -0.00004 0.00023 -0.00138 -0.00114 -1.06425 D43 3.12820 -0.00005 -0.00001 -0.00150 -0.00151 3.12670 D44 3.07886 -0.00003 -0.00013 -0.00035 -0.00048 3.07838 D45 -1.16685 -0.00008 -0.00011 -0.00071 -0.00082 -1.16766 D46 0.95604 -0.00009 -0.00009 -0.00089 -0.00098 0.95506 D47 1.04125 0.00004 -0.00005 0.00031 0.00026 1.04151 D48 3.07873 0.00000 -0.00003 -0.00005 -0.00008 3.07865 D49 -1.08157 -0.00002 -0.00001 -0.00023 -0.00024 -1.08181 D50 -1.04008 0.00004 -0.00002 0.00047 0.00045 -1.03963 D51 0.99739 0.00000 0.00001 0.00011 0.00012 0.99751 D52 3.12028 -0.00002 0.00003 -0.00008 -0.00005 3.12023 D53 -0.00018 0.00000 0.00000 0.00008 0.00009 -0.00009 D54 2.11846 0.00011 -0.00022 0.00152 0.00131 2.11977 D55 -2.14179 0.00023 0.00005 0.00261 0.00266 -2.13913 D56 -2.11886 -0.00011 0.00022 -0.00135 -0.00113 -2.11999 D57 -0.00021 0.00000 0.00000 0.00009 0.00009 -0.00012 D58 2.02272 0.00013 0.00027 0.00118 0.00145 2.02416 D59 2.14136 -0.00023 -0.00004 -0.00244 -0.00248 2.13888 D60 -2.02318 -0.00013 -0.00026 -0.00100 -0.00126 -2.02444 D61 -0.00025 0.00000 0.00000 0.00009 0.00009 -0.00016 D62 1.85762 -0.00004 -0.00001 0.00188 0.00187 1.85949 D63 -2.31318 -0.00002 -0.00001 0.00222 0.00221 -2.31097 D64 -0.23308 0.00004 -0.00003 0.00327 0.00325 -0.22984 D65 -1.85722 0.00004 0.00001 -0.00204 -0.00203 -1.85925 D66 0.23350 -0.00004 0.00002 -0.00343 -0.00340 0.23009 D67 2.31360 0.00001 0.00001 -0.00238 -0.00238 2.31122 D68 -0.00014 0.00000 0.00000 0.00007 0.00007 -0.00007 D69 2.10905 0.00004 -0.00008 0.00064 0.00056 2.10961 D70 -2.10479 0.00005 0.00007 0.00037 0.00044 -2.10434 D71 -2.10936 -0.00004 0.00009 -0.00049 -0.00040 -2.10977 D72 -0.00018 0.00000 0.00000 0.00008 0.00008 -0.00009 D73 2.06918 0.00001 0.00016 -0.00019 -0.00003 2.06914 D74 2.10446 -0.00005 -0.00007 -0.00022 -0.00029 2.10417 D75 -2.06954 0.00000 -0.00015 0.00035 0.00020 -2.06934 D76 -0.00019 0.00000 0.00000 0.00008 0.00008 -0.00010 D77 0.38960 -0.00005 0.00008 -0.00561 -0.00553 0.38406 D78 2.44943 -0.00016 0.00037 -0.00685 -0.00648 2.44295 D79 -1.72371 -0.00002 -0.00016 -0.00573 -0.00589 -1.72960 D80 -0.38977 0.00005 -0.00008 0.00567 0.00560 -0.38417 D81 -2.44961 0.00016 -0.00037 0.00691 0.00654 -2.44308 D82 1.72351 0.00002 0.00017 0.00580 0.00597 1.72947 Item Value Threshold Converged? Maximum Force 0.000387 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.006066 0.001800 NO RMS Displacement 0.001284 0.001200 NO Predicted change in Energy=-5.128451D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.627769 0.669800 1.487057 2 6 0 -0.732191 1.294682 0.115235 3 6 0 -0.732150 -1.294655 0.115987 4 6 0 -0.627738 -0.668972 1.487445 5 1 0 -0.559354 1.278116 2.384873 6 1 0 -0.559329 -1.276765 2.385616 7 6 0 0.435024 0.776748 -0.761946 8 1 0 0.338101 1.187591 -1.774552 9 6 0 0.435001 -0.777196 -0.761561 10 1 0 0.337942 -1.188548 -1.773945 11 1 0 -0.713233 -2.387897 0.150608 12 1 0 -0.713304 2.387944 0.149225 13 6 0 -2.038449 -0.778264 -0.556906 14 1 0 -2.103373 -1.168888 -1.580405 15 1 0 -2.903081 -1.169625 -0.012543 16 6 0 -2.038444 0.777863 -0.557410 17 1 0 -2.103270 1.167819 -1.581170 18 1 0 -2.903127 1.169586 -0.013390 19 8 0 1.724882 1.143173 -0.279358 20 8 0 1.724922 -1.143409 -0.278993 21 6 0 2.341656 -0.000024 0.277379 22 1 0 3.402771 -0.000064 -0.000199 23 1 0 2.239134 0.000166 1.372546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511051 0.000000 3 C 2.397876 2.589337 0.000000 4 C 1.338772 2.397876 1.511052 0.000000 5 H 1.086647 2.276269 3.434654 2.145042 0.000000 6 H 2.145043 3.434654 2.276270 1.086648 2.554881 7 C 2.489775 1.549223 2.534516 2.877382 3.338057 8 H 3.440799 2.174462 3.298654 3.875602 4.256105 9 C 2.877423 2.534519 1.549224 2.489810 3.887557 10 H 3.875588 3.298578 2.174442 3.440808 4.917858 11 H 3.338100 3.682798 1.093954 2.179254 4.295959 12 H 2.179249 1.093953 3.682797 3.338097 2.500708 13 C 2.874838 2.540707 1.557518 2.486247 3.882072 14 H 3.868786 3.290063 2.184906 3.440802 4.908691 15 H 3.287754 3.286625 2.178323 2.770885 4.151156 16 C 2.486267 1.557514 2.540708 2.874865 3.330914 17 H 3.440806 2.184890 3.289998 3.868772 4.257386 18 H 2.770989 2.178339 3.286695 3.287886 3.355102 19 O 2.979810 2.493163 3.483720 3.455471 3.511989 20 O 3.455693 3.483836 2.493209 2.980001 4.263553 21 C 3.275587 3.339325 3.339222 3.275524 3.806709 22 H 4.348091 4.334466 4.334402 4.348048 4.797994 23 H 2.946295 3.476402 3.476210 2.946167 3.238749 6 7 8 9 10 6 H 0.000000 7 C 3.887518 0.000000 8 H 4.917868 1.097067 0.000000 9 C 3.338111 1.553945 2.212674 0.000000 10 H 4.256151 2.212681 2.376139 1.097065 0.000000 11 H 2.500712 3.488012 4.194718 2.178268 2.499462 12 H 4.295957 2.178266 2.499443 3.488015 4.194639 13 C 3.330876 2.928852 3.315907 2.481903 2.701250 14 H 4.257350 3.301338 3.398747 2.695788 2.449054 15 H 3.354969 3.936105 4.377945 3.443519 3.688784 16 C 3.882097 2.481910 2.701347 2.928791 3.315711 17 H 4.908680 2.695738 2.449098 3.301161 3.398403 18 H 4.151295 3.443532 3.688845 3.936092 4.377771 19 O 4.263309 1.425093 2.039789 2.363076 3.097469 20 O 3.512226 2.363067 3.097342 1.425090 2.039762 21 C 3.806632 2.306256 3.104043 2.306237 3.104092 22 H 4.797949 3.160889 3.735111 3.160896 3.735217 23 H 3.238558 2.900681 3.863694 2.900621 3.863674 11 12 13 14 15 11 H 0.000000 12 H 4.775841 0.000000 13 C 2.201747 3.504213 0.000000 14 H 2.532761 4.192251 1.097430 0.000000 15 H 2.511222 4.180621 1.094113 1.760036 0.000000 16 C 3.504212 2.201747 1.556127 2.200130 2.199361 17 H 4.192180 2.532782 2.200127 2.336706 2.926420 18 H 4.180695 2.511208 2.199363 2.926363 2.339211 19 O 4.312508 2.770900 4.234574 4.657669 5.180566 20 O 2.770904 4.312630 3.791244 4.043534 4.635741 21 C 3.879479 3.879639 4.526258 4.957408 5.381384 22 H 4.760880 4.760985 5.524708 5.846437 6.413407 23 H 3.989041 3.989347 4.756728 5.379961 5.452454 16 17 18 19 20 16 C 0.000000 17 H 1.097430 0.000000 18 H 1.094113 1.760031 0.000000 19 O 3.791224 4.043522 4.635720 0.000000 20 O 4.234587 4.657521 5.180669 2.286582 0.000000 21 C 4.526285 4.957362 5.381477 1.413247 1.413238 22 H 5.524714 5.846359 6.413471 2.049447 2.049425 23 H 4.756807 5.379993 5.452633 2.073573 2.073587 21 22 23 21 C 0.000000 22 H 1.096820 0.000000 23 H 1.099956 1.799578 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 -0.633773 0.669553 1.480043 2 6 0 -0.730945 1.294678 0.107799 3 6 0 -0.730851 -1.294659 0.108089 4 6 0 -0.633715 -0.669219 1.480192 5 1 0 -0.570126 1.277710 2.378317 6 1 0 -0.570048 -1.277171 2.378604 7 6 0 0.440909 0.776926 -0.763283 8 1 0 0.349339 1.187947 -1.776314 9 6 0 0.440918 -0.777019 -0.763176 10 1 0 0.349230 -1.188192 -1.776132 11 1 0 -0.712093 -2.387907 0.142614 12 1 0 -0.712262 2.387934 0.142084 13 6 0 -2.033581 -0.778176 -0.571618 14 1 0 -2.093077 -1.168618 -1.595516 15 1 0 -2.901074 -1.169653 -0.031910 16 6 0 -2.033607 0.777951 -0.571844 17 1 0 -2.093021 1.168089 -1.595864 18 1 0 -2.901167 1.169559 -0.032339 19 8 0 1.728186 1.143291 -0.273807 20 8 0 1.728275 -1.143291 -0.273851 21 6 0 2.342029 0.000008 0.285983 22 1 0 3.404598 0.000040 0.014027 23 1 0 2.233710 0.000000 1.380592 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0400880 1.1622006 1.0594420 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9022880911 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.00D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\ex2\hopefully correct\endo product b3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000032 -0.000436 0.000010 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.585707192 A.U. after 8 cycles NFock= 8 Conv=0.46D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025075 -0.000098879 0.000006096 2 6 -0.000077629 0.000026720 -0.000001281 3 6 -0.000079033 -0.000027061 -0.000001317 4 6 0.000024875 0.000098550 0.000005568 5 1 0.000010824 0.000045646 -0.000012621 6 1 0.000012473 -0.000045592 -0.000012699 7 6 -0.000027179 -0.000054975 -0.000170367 8 1 0.000002456 -0.000042373 0.000022735 9 6 -0.000027406 0.000055617 -0.000172037 10 1 0.000002550 0.000043233 0.000021683 11 1 0.000005055 0.000022393 -0.000016993 12 1 0.000004818 -0.000022402 -0.000017143 13 6 0.000061876 0.000034042 0.000042019 14 1 -0.000010330 -0.000026040 0.000013981 15 1 0.000006100 -0.000023468 -0.000017099 16 6 0.000061575 -0.000034375 0.000040315 17 1 -0.000010829 0.000026003 0.000014015 18 1 0.000006791 0.000023577 -0.000016134 19 8 -0.000125725 0.000134399 0.000147027 20 8 -0.000128342 -0.000137080 0.000150822 21 6 0.000419222 0.000002493 0.000190289 22 1 -0.000082988 0.000000460 -0.000080930 23 1 -0.000074228 -0.000000886 -0.000135929 ------------------------------------------------------------------- Cartesian Forces: Max 0.000419222 RMS 0.000084421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000137002 RMS 0.000033097 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -6.43D-06 DEPred=-5.13D-06 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 1.86D-02 DXNew= 8.4853D-01 5.5744D-02 Trust test= 1.25D+00 RLast= 1.86D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00366 0.00626 0.00719 0.01164 0.01621 Eigenvalues --- 0.01839 0.01963 0.02957 0.03160 0.03710 Eigenvalues --- 0.04255 0.04476 0.04616 0.04852 0.04891 Eigenvalues --- 0.04943 0.05014 0.05466 0.06535 0.06679 Eigenvalues --- 0.07452 0.07566 0.07740 0.07887 0.08383 Eigenvalues --- 0.08484 0.08780 0.09219 0.10140 0.10338 Eigenvalues --- 0.11747 0.12152 0.12549 0.15305 0.16000 Eigenvalues --- 0.16853 0.18523 0.21880 0.23922 0.24235 Eigenvalues --- 0.25538 0.25946 0.27245 0.28071 0.28845 Eigenvalues --- 0.30007 0.32713 0.32909 0.33020 0.33091 Eigenvalues --- 0.33195 0.33201 0.33360 0.33377 0.33878 Eigenvalues --- 0.34518 0.35553 0.35931 0.36213 0.37143 Eigenvalues --- 0.39102 0.39550 0.52182 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-5.56082351D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.40209 -0.36158 -0.06444 0.02392 Iteration 1 RMS(Cart)= 0.00123713 RMS(Int)= 0.00000265 Iteration 2 RMS(Cart)= 0.00000273 RMS(Int)= 0.00000170 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000170 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85547 0.00000 -0.00029 0.00009 -0.00019 2.85528 R2 2.52991 -0.00004 0.00003 0.00002 0.00005 2.52996 R3 2.05347 0.00002 -0.00017 0.00012 -0.00005 2.05342 R4 2.92761 -0.00001 0.00023 -0.00004 0.00020 2.92780 R5 2.06727 -0.00002 0.00019 -0.00013 0.00006 2.06733 R6 2.94328 -0.00007 -0.00004 -0.00032 -0.00037 2.94291 R7 2.85547 0.00000 -0.00029 0.00009 -0.00020 2.85528 R8 2.92761 -0.00001 0.00024 -0.00004 0.00020 2.92781 R9 2.06727 -0.00002 0.00019 -0.00013 0.00006 2.06734 R10 2.94328 -0.00007 -0.00005 -0.00032 -0.00037 2.94291 R11 2.05347 0.00002 -0.00017 0.00012 -0.00005 2.05342 R12 2.07316 -0.00004 0.00019 -0.00016 0.00003 2.07319 R13 2.93653 -0.00006 0.00077 -0.00058 0.00020 2.93673 R14 2.69304 0.00006 -0.00031 0.00004 -0.00027 2.69277 R15 2.07315 -0.00004 0.00019 -0.00016 0.00003 2.07318 R16 2.69303 0.00006 -0.00031 0.00004 -0.00027 2.69276 R17 2.07384 0.00000 0.00009 -0.00005 0.00003 2.07388 R18 2.06757 -0.00001 0.00021 -0.00013 0.00008 2.06765 R19 2.94065 0.00001 -0.00025 0.00006 -0.00019 2.94046 R20 2.07384 0.00000 0.00009 -0.00005 0.00003 2.07388 R21 2.06757 -0.00001 0.00021 -0.00013 0.00008 2.06765 R22 2.67065 0.00014 0.00035 0.00008 0.00043 2.67108 R23 2.67063 0.00014 0.00036 0.00009 0.00045 2.67108 R24 2.07269 -0.00006 0.00010 -0.00013 -0.00003 2.07266 R25 2.07862 -0.00013 0.00015 -0.00039 -0.00024 2.07837 A1 1.99743 0.00000 0.00006 -0.00005 0.00000 1.99743 A2 2.12110 -0.00005 -0.00007 -0.00011 -0.00018 2.12092 A3 2.16466 0.00005 0.00002 0.00016 0.00017 2.16484 A4 1.90045 -0.00003 -0.00030 -0.00031 -0.00061 1.89984 A5 1.96479 0.00001 0.00005 0.00014 0.00020 1.96498 A6 1.88895 0.00001 0.00023 0.00014 0.00038 1.88932 A7 1.91632 0.00000 -0.00008 -0.00012 -0.00020 1.91613 A8 1.85086 0.00002 0.00011 0.00016 0.00027 1.85113 A9 1.93854 0.00000 -0.00001 -0.00002 -0.00003 1.93851 A10 1.90049 -0.00003 -0.00031 -0.00033 -0.00064 1.89985 A11 1.96479 0.00001 0.00005 0.00014 0.00019 1.96499 A12 1.88892 0.00001 0.00024 0.00016 0.00039 1.88932 A13 1.91632 0.00000 -0.00008 -0.00012 -0.00020 1.91612 A14 1.85084 0.00002 0.00011 0.00017 0.00028 1.85112 A15 1.93854 0.00000 -0.00001 -0.00002 -0.00003 1.93851 A16 1.99743 0.00000 0.00006 -0.00005 0.00000 1.99743 A17 2.16466 0.00005 0.00002 0.00016 0.00017 2.16484 A18 2.12110 -0.00005 -0.00007 -0.00011 -0.00018 2.12092 A19 1.90800 0.00003 0.00048 0.00003 0.00050 1.90851 A20 1.91152 0.00000 -0.00015 0.00008 -0.00008 1.91144 A21 1.98693 -0.00007 -0.00071 -0.00048 -0.00118 1.98574 A22 1.95489 -0.00002 0.00032 -0.00039 -0.00007 1.95482 A23 1.87155 0.00003 0.00002 0.00059 0.00061 1.87216 A24 1.83077 0.00003 0.00003 0.00016 0.00019 1.83096 A25 1.91151 0.00000 -0.00015 0.00008 -0.00007 1.91144 A26 1.90798 0.00003 0.00048 0.00003 0.00052 1.90849 A27 1.98698 -0.00007 -0.00072 -0.00050 -0.00122 1.98577 A28 1.95490 -0.00002 0.00032 -0.00039 -0.00007 1.95483 A29 1.83076 0.00003 0.00003 0.00016 0.00019 1.83095 A30 1.87152 0.00003 0.00002 0.00061 0.00063 1.87215 A31 1.91190 -0.00001 0.00016 -0.00026 -0.00010 1.91180 A32 1.90630 -0.00001 0.00000 -0.00008 -0.00008 1.90623 A33 1.90888 0.00000 0.00007 0.00000 0.00006 1.90895 A34 1.86497 -0.00001 -0.00017 -0.00012 -0.00029 1.86468 A35 1.93440 0.00001 0.00007 0.00017 0.00024 1.93463 A36 1.93677 0.00002 -0.00013 0.00029 0.00016 1.93693 A37 1.90889 0.00000 0.00007 -0.00001 0.00006 1.90895 A38 1.91188 -0.00001 0.00016 -0.00026 -0.00009 1.91179 A39 1.90633 -0.00001 0.00000 -0.00009 -0.00009 1.90623 A40 1.93439 0.00001 0.00007 0.00017 0.00024 1.93463 A41 1.93678 0.00002 -0.00013 0.00028 0.00016 1.93693 A42 1.86496 -0.00001 -0.00017 -0.00012 -0.00028 1.86468 A43 1.89697 0.00001 0.00050 0.00059 0.00108 1.89805 A44 1.89696 0.00001 0.00050 0.00059 0.00109 1.89805 A45 1.88485 -0.00005 0.00012 0.00010 0.00021 1.88506 A46 1.89922 0.00002 -0.00042 0.00047 0.00006 1.89927 A47 1.92987 -0.00004 -0.00012 -0.00060 -0.00071 1.92916 A48 1.89920 0.00002 -0.00043 0.00048 0.00006 1.89926 A49 1.92990 -0.00004 -0.00012 -0.00061 -0.00073 1.92917 A50 1.92000 0.00009 0.00093 0.00018 0.00111 1.92111 D1 -0.99621 -0.00002 -0.00041 -0.00016 -0.00056 -0.99678 D2 -3.12550 0.00000 -0.00013 0.00012 -0.00001 -3.12551 D3 1.00831 -0.00001 -0.00032 -0.00005 -0.00037 1.00795 D4 2.14530 -0.00002 -0.00041 -0.00073 -0.00114 2.14416 D5 0.01601 0.00000 -0.00013 -0.00045 -0.00059 0.01542 D6 -2.13336 0.00000 -0.00032 -0.00062 -0.00094 -2.13430 D7 -0.00001 0.00000 0.00003 -0.00003 0.00000 -0.00001 D8 3.14155 0.00000 -0.00002 -0.00060 -0.00062 3.14093 D9 -3.14152 0.00000 0.00003 0.00057 0.00059 -3.14093 D10 0.00004 0.00000 -0.00003 0.00000 -0.00003 0.00001 D11 3.09347 0.00001 0.00084 -0.00021 0.00063 3.09409 D12 0.94556 0.00002 0.00022 0.00021 0.00043 0.94599 D13 -1.09746 0.00002 0.00073 0.00025 0.00099 -1.09647 D14 -1.03132 0.00000 0.00065 -0.00031 0.00034 -1.03098 D15 3.10396 0.00001 0.00004 0.00011 0.00014 3.10410 D16 1.06094 0.00000 0.00055 0.00015 0.00070 1.06164 D17 1.06437 0.00000 0.00066 -0.00031 0.00035 1.06472 D18 -1.08354 0.00001 0.00004 0.00011 0.00015 -1.08338 D19 -3.12656 0.00001 0.00056 0.00015 0.00071 -3.12585 D20 -0.95496 0.00001 0.00025 0.00002 0.00027 -0.95469 D21 -3.07827 0.00000 0.00003 -0.00003 -0.00001 -3.07827 D22 1.16778 0.00002 0.00014 0.00031 0.00044 1.16823 D23 1.08188 -0.00001 0.00007 -0.00019 -0.00012 1.08177 D24 -1.04142 -0.00002 -0.00016 -0.00024 -0.00039 -1.04182 D25 -3.07856 0.00000 -0.00005 0.00010 0.00005 -3.07850 D26 -3.12015 -0.00001 0.00004 -0.00025 -0.00021 -3.12036 D27 1.03973 -0.00002 -0.00019 -0.00030 -0.00049 1.03924 D28 -0.99741 0.00001 -0.00008 0.00004 -0.00004 -0.99744 D29 0.99620 0.00002 0.00037 0.00020 0.00058 0.99678 D30 -2.14536 0.00002 0.00043 0.00076 0.00118 -2.14417 D31 3.12552 0.00000 0.00009 -0.00009 0.00000 3.12552 D32 -0.01604 0.00000 0.00014 0.00046 0.00061 -0.01543 D33 -1.00832 0.00001 0.00028 0.00009 0.00037 -1.00794 D34 2.13331 0.00001 0.00033 0.00065 0.00098 2.13429 D35 -0.94542 -0.00002 -0.00026 -0.00025 -0.00051 -0.94593 D36 -3.09332 -0.00001 -0.00087 0.00017 -0.00071 -3.09403 D37 1.09762 -0.00002 -0.00077 -0.00030 -0.00108 1.09654 D38 -3.10385 -0.00001 -0.00007 -0.00013 -0.00020 -3.10406 D39 1.03143 0.00000 -0.00068 0.00029 -0.00040 1.03103 D40 -1.06081 0.00000 -0.00058 -0.00018 -0.00077 -1.06158 D41 1.08365 -0.00001 -0.00008 -0.00014 -0.00022 1.08344 D42 -1.06425 0.00000 -0.00069 0.00028 -0.00041 -1.06466 D43 3.12670 -0.00001 -0.00059 -0.00019 -0.00079 3.12591 D44 3.07838 0.00000 -0.00006 -0.00001 -0.00006 3.07832 D45 -1.16766 -0.00002 -0.00017 -0.00034 -0.00052 -1.16818 D46 0.95506 -0.00001 -0.00029 -0.00004 -0.00033 0.95473 D47 1.04151 0.00002 0.00013 0.00021 0.00034 1.04185 D48 3.07865 0.00000 0.00001 -0.00013 -0.00011 3.07854 D49 -1.08181 0.00001 -0.00010 0.00017 0.00007 -1.08174 D50 -1.03963 0.00002 0.00016 0.00027 0.00043 -1.03920 D51 0.99751 -0.00001 0.00005 -0.00007 -0.00002 0.99749 D52 3.12023 0.00001 -0.00007 0.00023 0.00016 3.12040 D53 -0.00009 0.00000 0.00003 0.00002 0.00005 -0.00004 D54 2.11977 0.00002 0.00075 -0.00014 0.00060 2.12037 D55 -2.13913 0.00006 0.00095 0.00048 0.00143 -2.13770 D56 -2.11999 -0.00002 -0.00068 0.00019 -0.00049 -2.12047 D57 -0.00012 0.00000 0.00004 0.00003 0.00007 -0.00006 D58 2.02416 0.00004 0.00024 0.00065 0.00089 2.02505 D59 2.13888 -0.00006 -0.00088 -0.00041 -0.00129 2.13759 D60 -2.02444 -0.00004 -0.00016 -0.00057 -0.00074 -2.02518 D61 -0.00016 0.00000 0.00004 0.00005 0.00009 -0.00007 D62 1.85949 0.00002 0.00095 0.00202 0.00296 1.86245 D63 -2.31097 0.00003 0.00112 0.00216 0.00328 -2.30768 D64 -0.22984 0.00003 0.00151 0.00208 0.00359 -0.22624 D65 -1.85925 -0.00002 -0.00101 -0.00208 -0.00309 -1.86235 D66 0.23009 -0.00003 -0.00158 -0.00216 -0.00374 0.22636 D67 2.31122 -0.00003 -0.00118 -0.00224 -0.00342 2.30780 D68 -0.00007 0.00000 0.00003 0.00001 0.00004 -0.00003 D69 2.10961 0.00000 0.00032 -0.00020 0.00012 2.10973 D70 -2.10434 0.00000 0.00007 -0.00005 0.00002 -2.10432 D71 -2.10977 0.00000 -0.00026 0.00024 -0.00002 -2.10979 D72 -0.00009 0.00000 0.00003 0.00003 0.00006 -0.00004 D73 2.06914 0.00000 -0.00022 0.00018 -0.00004 2.06910 D74 2.10417 0.00000 -0.00001 0.00009 0.00009 2.10426 D75 -2.06934 0.00000 0.00028 -0.00012 0.00017 -2.06917 D76 -0.00010 0.00000 0.00003 0.00003 0.00007 -0.00004 D77 0.38406 -0.00007 -0.00263 -0.00363 -0.00625 0.37781 D78 2.44295 -0.00007 -0.00329 -0.00274 -0.00603 2.43692 D79 -1.72960 0.00003 -0.00248 -0.00258 -0.00506 -1.73466 D80 -0.38417 0.00007 0.00265 0.00366 0.00631 -0.37786 D81 -2.44308 0.00007 0.00331 0.00278 0.00609 -2.43698 D82 1.72947 -0.00003 0.00251 0.00263 0.00514 1.73461 Item Value Threshold Converged? Maximum Force 0.000137 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.008435 0.001800 NO RMS Displacement 0.001237 0.001200 NO Predicted change in Energy=-1.560567D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.628104 0.669799 1.486851 2 6 0 -0.732913 1.294651 0.115159 3 6 0 -0.732905 -1.294639 0.115902 4 6 0 -0.628091 -0.669000 1.487234 5 1 0 -0.558895 1.278254 2.384482 6 1 0 -0.558879 -1.276939 2.385214 7 6 0 0.434898 0.776783 -0.761449 8 1 0 0.339074 1.187541 -1.774210 9 6 0 0.434883 -0.777266 -0.761033 10 1 0 0.338993 -1.188569 -1.773566 11 1 0 -0.714011 -2.387921 0.150310 12 1 0 -0.714029 2.387953 0.148942 13 6 0 -2.038824 -0.778203 -0.557241 14 1 0 -2.103524 -1.169052 -1.580687 15 1 0 -2.903614 -1.169752 -0.013177 16 6 0 -2.038817 0.777821 -0.557709 17 1 0 -2.103477 1.168055 -1.581393 18 1 0 -2.903622 1.169707 -0.013913 19 8 0 1.723644 1.143447 -0.276501 20 8 0 1.723653 -1.143691 -0.275978 21 6 0 2.342816 0.000005 0.277651 22 1 0 3.402764 -0.000064 -0.004289 23 1 0 2.243598 0.000262 1.372994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510948 0.000000 3 C 2.397812 2.589290 0.000000 4 C 1.338799 2.397812 1.510947 0.000000 5 H 1.086622 2.276044 3.434605 2.145143 0.000000 6 H 2.145143 3.434605 2.276044 1.086622 2.555193 7 C 2.489231 1.549326 2.534620 2.876945 3.337061 8 H 3.440641 2.174936 3.298921 3.875458 4.255502 9 C 2.876963 2.534620 1.549328 2.489245 3.886775 10 H 3.875452 3.298886 2.174927 3.440643 4.917395 11 H 3.338169 3.682788 1.093987 2.179320 4.296093 12 H 2.179320 1.093987 3.682788 3.338169 2.500628 13 C 2.874918 2.540521 1.557322 2.486357 3.882387 14 H 3.868853 3.290030 2.184670 3.440798 4.908945 15 H 3.288157 3.286593 2.178127 2.771279 4.152012 16 C 2.486364 1.557321 2.540521 2.874931 3.331229 17 H 3.440800 2.184665 3.290006 3.868850 4.257468 18 H 2.771315 2.178130 3.286619 3.288211 3.355864 19 O 2.977325 2.492174 3.483227 3.453459 3.508416 20 O 3.453559 3.483277 2.492194 2.977407 4.260738 21 C 3.276760 3.341051 3.341007 3.276729 3.806913 22 H 4.349725 4.335248 4.335219 4.349702 4.799486 23 H 2.950917 3.480978 3.480893 2.950857 3.241965 6 7 8 9 10 6 H 0.000000 7 C 3.886754 0.000000 8 H 4.917397 1.097083 0.000000 9 C 3.337080 1.554049 2.212730 0.000000 10 H 4.255518 2.212733 2.376110 1.097082 0.000000 11 H 2.500628 3.488072 4.194842 2.178236 2.499713 12 H 4.296093 2.178237 2.499706 3.488074 4.194806 13 C 3.331218 2.928990 3.316559 2.482088 2.702196 14 H 4.257457 3.301668 3.399598 2.696078 2.450199 15 H 3.355824 3.936314 4.378709 3.443674 3.689691 16 C 3.882403 2.482091 2.702242 2.928964 3.316471 17 H 4.908946 2.696062 2.450227 3.301596 3.399451 18 H 4.152073 3.443678 3.689722 3.936307 4.378630 19 O 4.260622 1.424950 2.040125 2.363221 3.097864 20 O 3.508511 2.363216 3.097806 1.424947 2.040114 21 C 3.806868 2.307220 3.104087 2.307211 3.104111 22 H 4.799453 3.159906 3.732187 3.159908 3.732234 23 H 3.241867 2.903485 3.865454 2.903458 3.865446 11 12 13 14 15 11 H 0.000000 12 H 4.775874 0.000000 13 C 2.201579 3.504043 0.000000 14 H 2.532339 4.192206 1.097448 0.000000 15 H 2.510980 4.180649 1.094156 1.759895 0.000000 16 C 3.504044 2.201577 1.556024 2.200224 2.199416 17 H 4.192180 2.532345 2.200224 2.337107 2.926578 18 H 4.180680 2.510968 2.199416 2.926556 2.339459 19 O 4.312179 2.769846 4.234113 4.657871 5.179936 20 O 2.769845 4.312234 3.790637 4.043537 4.634797 21 C 3.881057 3.881129 4.527850 4.958836 5.383116 22 H 4.761680 4.761732 5.524684 5.845576 6.413941 23 H 3.993222 3.993361 4.761402 5.384142 5.457489 16 17 18 19 20 16 C 0.000000 17 H 1.097448 0.000000 18 H 1.094156 1.759894 0.000000 19 O 3.790629 4.043538 4.634785 0.000000 20 O 4.234119 4.657810 5.179977 2.287138 0.000000 21 C 4.527862 4.958821 5.383152 1.413477 1.413474 22 H 5.524688 5.845549 6.413966 2.049673 2.049661 23 H 4.761437 5.384161 5.457562 2.073175 2.073181 21 22 23 21 C 0.000000 22 H 1.096804 0.000000 23 H 1.099828 1.800160 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 -0.632577 0.669473 1.479877 2 6 0 -0.731232 1.294649 0.107877 3 6 0 -0.731191 -1.294641 0.108005 4 6 0 -0.632547 -0.669326 1.479943 5 1 0 -0.567410 1.277715 2.377954 6 1 0 -0.567361 -1.277478 2.378080 7 6 0 0.440513 0.777004 -0.763599 8 1 0 0.349234 1.188001 -1.776683 9 6 0 0.440518 -0.777045 -0.763552 10 1 0 0.349183 -1.188109 -1.776603 11 1 0 -0.712437 -2.387931 0.142239 12 1 0 -0.712515 2.387943 0.142003 13 6 0 -2.034080 -0.778062 -0.570874 14 1 0 -2.094176 -1.168669 -1.594694 15 1 0 -2.901300 -1.169752 -0.030794 16 6 0 -2.034092 0.777962 -0.570973 17 1 0 -2.094158 1.168438 -1.594845 18 1 0 -2.901338 1.169708 -0.030975 19 8 0 1.727062 1.143569 -0.272779 20 8 0 1.727101 -1.143568 -0.272799 21 6 0 2.343755 0.000005 0.283877 22 1 0 3.404958 0.000015 0.006701 23 1 0 2.239616 0.000000 1.378763 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0404749 1.1623308 1.0593493 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9092078194 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\ex2\hopefully correct\endo product b3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000026 -0.000240 0.000005 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.585709194 A.U. after 8 cycles NFock= 8 Conv=0.41D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014404 -0.000123570 0.000037361 2 6 -0.000010800 0.000040739 -0.000102392 3 6 -0.000010164 -0.000041070 -0.000102903 4 6 0.000013988 0.000123802 0.000037446 5 1 0.000003995 0.000034167 0.000013886 6 1 0.000004157 -0.000034116 0.000013919 7 6 -0.000046598 -0.000168113 -0.000033243 8 1 -0.000001821 -0.000024978 0.000026549 9 6 -0.000047617 0.000168532 -0.000034454 10 1 -0.000001516 0.000025429 0.000026262 11 1 0.000003163 0.000043571 0.000003999 12 1 0.000003396 -0.000043603 0.000004054 13 6 -0.000019951 -0.000026859 0.000028865 14 1 -0.000002999 0.000002640 0.000007386 15 1 0.000014869 0.000007526 -0.000019479 16 6 -0.000019938 0.000026718 0.000028428 17 1 -0.000003225 -0.000002760 0.000007461 18 1 0.000014872 -0.000007484 -0.000019257 19 8 0.000066986 0.000093157 0.000071258 20 8 0.000066204 -0.000094361 0.000073168 21 6 -0.000023597 0.000000335 -0.000003267 22 1 -0.000044260 0.000000551 -0.000007647 23 1 0.000026455 -0.000000255 -0.000057400 ------------------------------------------------------------------- Cartesian Forces: Max 0.000168532 RMS 0.000051060 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000111894 RMS 0.000021517 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -2.00D-06 DEPred=-1.56D-06 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 1.75D-02 DXNew= 8.4853D-01 5.2364D-02 Trust test= 1.28D+00 RLast= 1.75D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00365 0.00515 0.00626 0.01164 0.01621 Eigenvalues --- 0.01839 0.01963 0.03040 0.03160 0.03710 Eigenvalues --- 0.04255 0.04474 0.04639 0.04842 0.04894 Eigenvalues --- 0.04943 0.05012 0.05510 0.06536 0.06877 Eigenvalues --- 0.07486 0.07567 0.07741 0.07921 0.08388 Eigenvalues --- 0.08449 0.08790 0.09275 0.10145 0.10560 Eigenvalues --- 0.11748 0.12150 0.12695 0.15074 0.16000 Eigenvalues --- 0.16847 0.18526 0.21806 0.24121 0.24234 Eigenvalues --- 0.25538 0.25934 0.27385 0.28071 0.28676 Eigenvalues --- 0.30315 0.32834 0.32909 0.33020 0.33161 Eigenvalues --- 0.33195 0.33213 0.33377 0.33384 0.33903 Eigenvalues --- 0.34240 0.35743 0.35944 0.36213 0.37053 Eigenvalues --- 0.39116 0.39642 0.52353 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.59700987D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.35361 -0.41069 0.04410 0.01315 -0.00017 Iteration 1 RMS(Cart)= 0.00072854 RMS(Int)= 0.00000073 Iteration 2 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85528 0.00005 -0.00001 0.00015 0.00014 2.85542 R2 2.52996 -0.00008 -0.00001 -0.00009 -0.00010 2.52987 R3 2.05342 0.00003 0.00001 0.00004 0.00005 2.05347 R4 2.92780 -0.00002 0.00002 -0.00003 -0.00002 2.92779 R5 2.06733 -0.00004 -0.00001 -0.00007 -0.00008 2.06725 R6 2.94291 -0.00001 -0.00013 0.00004 -0.00010 2.94281 R7 2.85528 0.00005 -0.00001 0.00015 0.00014 2.85542 R8 2.92781 -0.00002 0.00002 -0.00003 -0.00002 2.92779 R9 2.06734 -0.00004 -0.00001 -0.00007 -0.00008 2.06725 R10 2.94291 -0.00001 -0.00013 0.00003 -0.00010 2.94281 R11 2.05342 0.00003 0.00001 0.00004 0.00005 2.05347 R12 2.07319 -0.00003 -0.00003 -0.00002 -0.00005 2.07314 R13 2.93673 -0.00011 -0.00007 -0.00039 -0.00046 2.93627 R14 2.69277 0.00007 0.00002 0.00002 0.00004 2.69280 R15 2.07318 -0.00003 -0.00003 -0.00002 -0.00005 2.07314 R16 2.69276 0.00007 0.00002 0.00002 0.00004 2.69280 R17 2.07388 -0.00001 0.00000 0.00000 0.00000 2.07388 R18 2.06765 -0.00002 0.00000 -0.00004 -0.00004 2.06762 R19 2.94046 -0.00001 -0.00004 -0.00004 -0.00009 2.94037 R20 2.07388 -0.00001 0.00000 0.00000 0.00000 2.07388 R21 2.06765 -0.00002 0.00000 -0.00004 -0.00004 2.06762 R22 2.67108 0.00000 0.00016 -0.00006 0.00011 2.67119 R23 2.67108 0.00000 0.00017 -0.00005 0.00011 2.67119 R24 2.07266 -0.00004 -0.00006 -0.00003 -0.00009 2.07257 R25 2.07837 -0.00006 -0.00015 -0.00001 -0.00016 2.07822 A1 1.99743 -0.00001 -0.00001 -0.00006 -0.00007 1.99736 A2 2.12092 -0.00002 -0.00011 -0.00002 -0.00013 2.12079 A3 2.16484 0.00003 0.00012 0.00008 0.00020 2.16503 A4 1.89984 -0.00002 -0.00017 -0.00015 -0.00032 1.89951 A5 1.96498 0.00000 0.00005 -0.00010 -0.00005 1.96493 A6 1.88932 0.00001 0.00009 0.00007 0.00017 1.88949 A7 1.91613 0.00000 -0.00006 0.00001 -0.00006 1.91607 A8 1.85113 0.00002 0.00010 0.00017 0.00026 1.85139 A9 1.93851 -0.00001 -0.00001 0.00002 0.00001 1.93852 A10 1.89985 -0.00002 -0.00018 -0.00015 -0.00033 1.89952 A11 1.96499 0.00000 0.00005 -0.00010 -0.00005 1.96494 A12 1.88932 0.00001 0.00010 0.00007 0.00017 1.88949 A13 1.91612 0.00000 -0.00007 0.00001 -0.00006 1.91607 A14 1.85112 0.00002 0.00010 0.00017 0.00027 1.85139 A15 1.93851 -0.00001 -0.00001 0.00002 0.00001 1.93852 A16 1.99743 -0.00001 -0.00001 -0.00006 -0.00007 1.99736 A17 2.16484 0.00003 0.00012 0.00007 0.00020 2.16503 A18 2.12092 -0.00002 -0.00011 -0.00002 -0.00013 2.12079 A19 1.90851 0.00000 0.00013 -0.00002 0.00011 1.90862 A20 1.91144 0.00001 -0.00001 0.00003 0.00002 1.91146 A21 1.98574 -0.00002 -0.00034 -0.00008 -0.00042 1.98532 A22 1.95482 -0.00001 -0.00004 -0.00008 -0.00012 1.95471 A23 1.87216 0.00000 0.00016 -0.00003 0.00013 1.87229 A24 1.83096 0.00003 0.00008 0.00019 0.00027 1.83123 A25 1.91144 0.00001 0.00000 0.00003 0.00002 1.91146 A26 1.90849 0.00000 0.00014 -0.00002 0.00012 1.90861 A27 1.98577 -0.00002 -0.00035 -0.00009 -0.00044 1.98533 A28 1.95483 -0.00001 -0.00004 -0.00008 -0.00012 1.95471 A29 1.83095 0.00003 0.00008 0.00020 0.00027 1.83123 A30 1.87215 0.00000 0.00017 -0.00003 0.00014 1.87229 A31 1.91180 0.00000 -0.00005 0.00006 0.00001 1.91181 A32 1.90623 0.00001 -0.00003 0.00012 0.00009 1.90632 A33 1.90895 -0.00001 0.00001 -0.00004 -0.00003 1.90891 A34 1.86468 0.00000 -0.00010 0.00001 -0.00010 1.86458 A35 1.93463 0.00000 0.00009 -0.00009 0.00000 1.93463 A36 1.93693 0.00001 0.00008 -0.00005 0.00003 1.93696 A37 1.90895 -0.00001 0.00001 -0.00004 -0.00003 1.90892 A38 1.91179 0.00000 -0.00004 0.00006 0.00001 1.91181 A39 1.90623 0.00001 -0.00004 0.00012 0.00008 1.90632 A40 1.93463 0.00000 0.00009 -0.00009 0.00000 1.93463 A41 1.93693 0.00001 0.00008 -0.00005 0.00003 1.93697 A42 1.86468 0.00000 -0.00010 0.00001 -0.00009 1.86458 A43 1.89805 -0.00005 0.00027 -0.00014 0.00013 1.89818 A44 1.89805 -0.00005 0.00027 -0.00014 0.00013 1.89818 A45 1.88506 0.00004 0.00005 0.00046 0.00051 1.88557 A46 1.89927 -0.00002 0.00004 -0.00026 -0.00022 1.89905 A47 1.92916 0.00000 -0.00026 0.00016 -0.00009 1.92907 A48 1.89926 -0.00002 0.00004 -0.00025 -0.00021 1.89905 A49 1.92917 0.00000 -0.00026 0.00016 -0.00010 1.92907 A50 1.92111 0.00000 0.00039 -0.00027 0.00012 1.92123 D1 -0.99678 -0.00001 -0.00015 -0.00013 -0.00028 -0.99706 D2 -3.12551 0.00000 0.00002 0.00003 0.00006 -3.12546 D3 1.00795 0.00001 -0.00007 0.00002 -0.00005 1.00790 D4 2.14416 -0.00001 -0.00033 -0.00014 -0.00047 2.14369 D5 0.01542 0.00000 -0.00017 0.00003 -0.00014 0.01529 D6 -2.13430 0.00001 -0.00026 0.00002 -0.00024 -2.13454 D7 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D8 3.14093 0.00000 -0.00020 -0.00001 -0.00021 3.14072 D9 -3.14093 0.00000 0.00019 0.00003 0.00022 -3.14071 D10 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 D11 3.09409 0.00001 0.00017 0.00005 0.00022 3.09431 D12 0.94599 0.00002 0.00013 0.00014 0.00027 0.94627 D13 -1.09647 0.00000 0.00025 -0.00007 0.00018 -1.09629 D14 -1.03098 -0.00001 0.00008 -0.00018 -0.00010 -1.03108 D15 3.10410 0.00000 0.00004 -0.00008 -0.00004 3.10407 D16 1.06164 -0.00002 0.00016 -0.00029 -0.00013 1.06151 D17 1.06472 -0.00001 0.00009 -0.00005 0.00004 1.06476 D18 -1.08338 0.00000 0.00005 0.00005 0.00010 -1.08328 D19 -3.12585 -0.00002 0.00017 -0.00016 0.00001 -3.12584 D20 -0.95469 -0.00001 0.00005 -0.00006 -0.00001 -0.95470 D21 -3.07827 0.00000 -0.00004 0.00004 0.00000 -3.07827 D22 1.16823 0.00000 0.00013 -0.00007 0.00006 1.16829 D23 1.08177 -0.00002 -0.00006 -0.00011 -0.00017 1.08160 D24 -1.04182 -0.00001 -0.00014 -0.00001 -0.00015 -1.04197 D25 -3.07850 -0.00001 0.00003 -0.00012 -0.00010 -3.07860 D26 -3.12036 -0.00001 -0.00008 0.00001 -0.00007 -3.12043 D27 1.03924 0.00000 -0.00016 0.00011 -0.00006 1.03918 D28 -0.99744 0.00000 0.00000 0.00000 0.00000 -0.99744 D29 0.99678 0.00001 0.00015 0.00010 0.00026 0.99704 D30 -2.14417 0.00001 0.00035 0.00013 0.00048 -2.14369 D31 3.12552 0.00000 -0.00002 -0.00006 -0.00008 3.12544 D32 -0.01543 0.00000 0.00017 -0.00003 0.00014 -0.01529 D33 -1.00794 -0.00001 0.00008 -0.00005 0.00003 -1.00792 D34 2.13429 -0.00001 0.00027 -0.00002 0.00025 2.13454 D35 -0.94593 -0.00002 -0.00015 -0.00017 -0.00032 -0.94625 D36 -3.09403 -0.00001 -0.00019 -0.00007 -0.00026 -3.09429 D37 1.09654 0.00000 -0.00027 0.00005 -0.00023 1.09631 D38 -3.10406 0.00000 -0.00005 0.00006 0.00000 -3.10405 D39 1.03103 0.00001 -0.00009 0.00015 0.00006 1.03109 D40 -1.06158 0.00002 -0.00018 0.00027 0.00009 -1.06149 D41 1.08344 0.00000 -0.00007 -0.00007 -0.00014 1.08330 D42 -1.06466 0.00001 -0.00011 0.00003 -0.00008 -1.06474 D43 3.12591 0.00002 -0.00019 0.00014 -0.00005 3.12586 D44 3.07832 0.00000 0.00002 -0.00006 -0.00004 3.07828 D45 -1.16818 0.00000 -0.00015 0.00005 -0.00010 -1.16828 D46 0.95473 0.00001 -0.00006 0.00004 -0.00002 0.95471 D47 1.04185 0.00001 0.00013 0.00000 0.00012 1.04197 D48 3.07854 0.00001 -0.00004 0.00011 0.00006 3.07860 D49 -1.08174 0.00002 0.00005 0.00010 0.00014 -1.08160 D50 -1.03920 0.00000 0.00015 -0.00013 0.00002 -1.03918 D51 0.99749 0.00000 -0.00002 -0.00002 -0.00004 0.99745 D52 3.12040 0.00001 0.00007 -0.00003 0.00004 3.12044 D53 -0.00004 0.00000 0.00001 0.00002 0.00003 -0.00001 D54 2.12037 0.00000 0.00016 -0.00004 0.00012 2.12049 D55 -2.13770 0.00001 0.00039 -0.00001 0.00038 -2.13732 D56 -2.12047 0.00000 -0.00013 0.00008 -0.00005 -2.12052 D57 -0.00006 0.00000 0.00002 0.00002 0.00004 -0.00002 D58 2.02505 0.00001 0.00025 0.00006 0.00030 2.02535 D59 2.13759 -0.00001 -0.00035 0.00005 -0.00030 2.13729 D60 -2.02518 -0.00001 -0.00020 -0.00001 -0.00021 -2.02539 D61 -0.00007 0.00000 0.00002 0.00002 0.00005 -0.00002 D62 1.86245 0.00002 0.00084 0.00089 0.00173 1.86418 D63 -2.30768 0.00001 0.00091 0.00079 0.00170 -2.30599 D64 -0.22624 0.00001 0.00099 0.00078 0.00176 -0.22448 D65 -1.86235 -0.00002 -0.00087 -0.00093 -0.00181 -1.86415 D66 0.22636 -0.00001 -0.00102 -0.00082 -0.00184 0.22451 D67 2.30780 -0.00001 -0.00095 -0.00083 -0.00178 2.30602 D68 -0.00003 0.00000 0.00001 0.00002 0.00003 0.00000 D69 2.10973 -0.00001 0.00001 0.00000 0.00002 2.10974 D70 -2.10432 -0.00001 0.00000 -0.00008 -0.00008 -2.10440 D71 -2.10979 0.00001 0.00001 0.00003 0.00004 -2.10975 D72 -0.00004 0.00000 0.00001 0.00002 0.00003 0.00000 D73 2.06910 0.00000 0.00000 -0.00006 -0.00007 2.06903 D74 2.10426 0.00001 0.00003 0.00011 0.00014 2.10440 D75 -2.06917 0.00000 0.00004 0.00009 0.00013 -2.06904 D76 -0.00004 0.00000 0.00002 0.00001 0.00003 -0.00001 D77 0.37781 -0.00001 -0.00172 -0.00126 -0.00298 0.37483 D78 2.43692 -0.00001 -0.00162 -0.00145 -0.00307 2.43385 D79 -1.73466 -0.00002 -0.00128 -0.00184 -0.00312 -1.73779 D80 -0.37786 0.00001 0.00174 0.00128 0.00301 -0.37484 D81 -2.43698 0.00001 0.00164 0.00147 0.00311 -2.43387 D82 1.73461 0.00003 0.00130 0.00186 0.00316 1.73777 Item Value Threshold Converged? Maximum Force 0.000112 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.005617 0.001800 NO RMS Displacement 0.000728 0.001200 YES Predicted change in Energy=-3.175047D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.628409 0.669766 1.486898 2 6 0 -0.733262 1.294556 0.115100 3 6 0 -0.733272 -1.294553 0.115837 4 6 0 -0.628421 -0.668983 1.487280 5 1 0 -0.558991 1.278410 2.384418 6 1 0 -0.559008 -1.277116 2.385146 7 6 0 0.434904 0.776651 -0.760998 8 1 0 0.339582 1.187269 -1.773836 9 6 0 0.434894 -0.777154 -0.760563 10 1 0 0.339550 -1.188338 -1.773169 11 1 0 -0.714320 -2.387791 0.150216 12 1 0 -0.714304 2.387814 0.148857 13 6 0 -2.039070 -0.778175 -0.557461 14 1 0 -2.103616 -1.169008 -1.580925 15 1 0 -2.903968 -1.169761 -0.013635 16 6 0 -2.039062 0.777803 -0.557907 17 1 0 -2.103601 1.168050 -1.581595 18 1 0 -2.903960 1.169709 -0.014309 19 8 0 1.723208 1.143703 -0.275111 20 8 0 1.723201 -1.143950 -0.274499 21 6 0 2.343364 0.000022 0.277589 22 1 0 3.402609 -0.000061 -0.006805 23 1 0 2.246570 0.000318 1.373065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511022 0.000000 3 C 2.397781 2.589110 0.000000 4 C 1.338749 2.397781 1.511021 0.000000 5 H 1.086650 2.276056 3.434672 2.145231 0.000000 6 H 2.145231 3.434672 2.276056 1.086650 2.555527 7 C 2.488996 1.549318 2.534436 2.876677 3.336650 8 H 3.440524 2.174991 3.298685 3.875252 4.255210 9 C 2.876678 2.534435 1.549320 2.489003 3.886394 10 H 3.875246 3.298674 2.174988 3.440527 4.917087 11 H 3.338077 3.682564 1.093943 2.179317 4.296140 12 H 2.179317 1.093943 3.682564 3.338077 2.500526 13 C 2.875048 2.540411 1.557268 2.486528 3.882632 14 H 3.868962 3.289912 2.184630 3.440946 4.909141 15 H 3.288408 3.286548 2.178131 2.771577 4.152483 16 C 2.486532 1.557269 2.540410 2.875046 3.331440 17 H 3.440949 2.184630 3.289907 3.868958 4.257611 18 H 2.771588 2.178133 3.286550 3.288409 3.356276 19 O 2.976473 2.491840 3.483134 3.452826 3.507088 20 O 3.452848 3.483147 2.491848 2.976505 4.259820 21 C 3.277563 3.341833 3.341823 3.277564 3.807449 22 H 4.350738 4.335472 4.335465 4.350740 4.800698 23 H 2.954085 3.483809 3.483787 2.954078 3.244615 6 7 8 9 10 6 H 0.000000 7 C 3.886392 0.000000 8 H 4.917091 1.097057 0.000000 9 C 3.336658 1.553805 2.212412 0.000000 10 H 4.255217 2.212412 2.375607 1.097057 0.000000 11 H 2.500526 3.487797 4.194490 2.178156 2.499748 12 H 4.296140 2.178155 2.499746 3.487796 4.194479 13 C 3.331435 2.929071 3.316703 2.482287 2.702593 14 H 4.257607 3.301811 3.399776 2.696401 2.450794 15 H 3.356264 3.936387 4.378871 3.443841 3.690083 16 C 3.882630 2.482289 2.702609 2.929065 3.316680 17 H 4.909138 2.696402 2.450810 3.301798 3.399742 18 H 4.152486 3.443843 3.690096 3.936384 4.378850 19 O 4.259793 1.424970 2.040219 2.363283 3.097919 20 O 3.507124 2.363282 3.097903 1.424968 2.040215 21 C 3.807445 2.307387 3.103714 2.307384 3.103721 22 H 4.800698 3.159012 3.730185 3.159012 3.730198 23 H 3.244597 2.905005 3.866321 2.904996 3.866319 11 12 13 14 15 11 H 0.000000 12 H 4.775605 0.000000 13 C 2.201507 3.503909 0.000000 14 H 2.532277 4.192054 1.097449 0.000000 15 H 2.510977 4.180595 1.094137 1.759819 0.000000 16 C 3.503908 2.201507 1.555978 2.200184 2.199386 17 H 4.192049 2.532279 2.200183 2.337057 2.926507 18 H 4.180598 2.510975 2.199387 2.926505 2.339470 19 O 4.312064 2.769300 4.234155 4.658150 5.179888 20 O 2.769302 4.312078 3.790586 4.043750 4.634588 21 C 3.881663 3.881682 4.528645 4.959470 5.384022 22 H 4.761829 4.761842 5.524540 5.844896 6.414137 23 H 3.995659 3.995697 4.764419 5.386789 5.460775 16 17 18 19 20 16 C 0.000000 17 H 1.097449 0.000000 18 H 1.094137 1.759818 0.000000 19 O 3.790585 4.043756 4.634584 0.000000 20 O 4.234157 4.658139 5.179898 2.287653 0.000000 21 C 4.528649 4.959471 5.384030 1.413533 1.413533 22 H 5.524542 5.844894 6.414142 2.049529 2.049525 23 H 4.764428 5.386799 5.460791 2.073095 2.073097 21 22 23 21 C 0.000000 22 H 1.096758 0.000000 23 H 1.099744 1.800130 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 -0.632219 0.669398 1.479891 2 6 0 -0.731381 1.294557 0.107838 3 6 0 -0.731373 -1.294553 0.107878 4 6 0 -0.632221 -0.669351 1.479912 5 1 0 -0.566532 1.277801 2.377854 6 1 0 -0.566531 -1.277725 2.377895 7 6 0 0.440416 0.776895 -0.763543 8 1 0 0.349296 1.187785 -1.776657 9 6 0 0.440417 -0.776910 -0.763526 10 1 0 0.349280 -1.187822 -1.776630 11 1 0 -0.712555 -2.387800 0.142041 12 1 0 -0.712572 2.387805 0.141967 13 6 0 -2.034369 -0.778003 -0.570697 14 1 0 -2.094663 -1.168561 -1.594525 15 1 0 -2.901514 -1.169741 -0.030571 16 6 0 -2.034373 0.777975 -0.570723 17 1 0 -2.094664 1.168496 -1.594565 18 1 0 -2.901522 1.169729 -0.030616 19 8 0 1.726688 1.143825 -0.272213 20 8 0 1.726698 -1.143828 -0.272216 21 6 0 2.344554 0.000001 0.282749 22 1 0 3.404970 0.000002 0.002755 23 1 0 2.243213 0.000001 1.377814 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406886 1.1622957 1.0592389 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9064451463 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\ex2\hopefully correct\endo product b3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000014 -0.000088 0.000003 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.585709603 A.U. after 7 cycles NFock= 7 Conv=0.54D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000017 -0.000043579 0.000021315 2 6 0.000002638 0.000024248 -0.000058389 3 6 0.000002817 -0.000024417 -0.000058495 4 6 0.000002287 0.000043543 0.000021195 5 1 0.000001187 0.000011024 0.000005445 6 1 0.000001091 -0.000010986 0.000005409 7 6 -0.000055659 -0.000081616 -0.000014684 8 1 -0.000008641 -0.000006881 0.000005119 9 6 -0.000056739 0.000081554 -0.000015138 10 1 -0.000008688 0.000006974 0.000005111 11 1 0.000002316 0.000015102 0.000005235 12 1 0.000002413 -0.000015050 0.000005220 13 6 -0.000011820 -0.000032020 0.000011010 14 1 0.000003149 0.000002703 0.000004488 15 1 0.000009993 0.000003097 -0.000003574 16 6 -0.000011388 0.000032079 0.000010885 17 1 0.000003183 -0.000002580 0.000004538 18 1 0.000010044 -0.000003128 -0.000003468 19 8 0.000044894 -0.000012280 0.000043340 20 8 0.000044940 0.000012358 0.000044370 21 6 -0.000003901 -0.000000285 -0.000061048 22 1 0.000015995 0.000000237 0.000024693 23 1 0.000009905 -0.000000096 -0.000002579 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081616 RMS 0.000026842 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000066551 RMS 0.000011614 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 1 2 3 4 5 6 7 DE= -4.09D-07 DEPred=-3.18D-07 R= 1.29D+00 Trust test= 1.29D+00 RLast= 8.92D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00365 0.00466 0.00626 0.01164 0.01621 Eigenvalues --- 0.01840 0.01963 0.03012 0.03159 0.03710 Eigenvalues --- 0.04255 0.04473 0.04593 0.04838 0.04894 Eigenvalues --- 0.04942 0.05009 0.05541 0.06536 0.06869 Eigenvalues --- 0.07557 0.07568 0.07741 0.07955 0.08392 Eigenvalues --- 0.08442 0.08783 0.09670 0.10147 0.10438 Eigenvalues --- 0.11751 0.12153 0.12466 0.14612 0.16000 Eigenvalues --- 0.16845 0.18528 0.20210 0.24233 0.24802 Eigenvalues --- 0.25538 0.25827 0.27423 0.28071 0.28581 Eigenvalues --- 0.30138 0.32893 0.32909 0.33020 0.33195 Eigenvalues --- 0.33199 0.33233 0.33337 0.33377 0.33905 Eigenvalues --- 0.34495 0.35115 0.35952 0.36213 0.36339 Eigenvalues --- 0.39122 0.39387 0.51261 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-4.19466557D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.12279 -0.02409 -0.18715 0.08268 0.00577 Iteration 1 RMS(Cart)= 0.00014133 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85542 0.00003 0.00007 0.00005 0.00011 2.85553 R2 2.52987 -0.00003 -0.00003 -0.00001 -0.00005 2.52982 R3 2.05347 0.00001 0.00003 0.00000 0.00003 2.05350 R4 2.92779 -0.00001 -0.00002 -0.00005 -0.00007 2.92772 R5 2.06725 -0.00001 -0.00004 -0.00001 -0.00005 2.06720 R6 2.94281 -0.00001 -0.00003 -0.00002 -0.00005 2.94276 R7 2.85542 0.00003 0.00007 0.00005 0.00011 2.85553 R8 2.92779 -0.00001 -0.00002 -0.00005 -0.00007 2.92772 R9 2.06725 -0.00001 -0.00004 -0.00001 -0.00005 2.06720 R10 2.94281 -0.00001 -0.00003 -0.00001 -0.00005 2.94276 R11 2.05347 0.00001 0.00003 0.00000 0.00003 2.05350 R12 2.07314 -0.00001 -0.00004 0.00003 -0.00002 2.07312 R13 2.93627 -0.00007 -0.00021 -0.00013 -0.00034 2.93593 R14 2.69280 0.00006 0.00012 0.00004 0.00016 2.69296 R15 2.07314 -0.00001 -0.00004 0.00003 -0.00002 2.07312 R16 2.69280 0.00006 0.00012 0.00004 0.00016 2.69296 R17 2.07388 0.00000 -0.00001 0.00000 -0.00001 2.07387 R18 2.06762 -0.00001 -0.00002 -0.00001 -0.00004 2.06758 R19 2.94037 0.00002 0.00000 0.00008 0.00008 2.94045 R20 2.07388 0.00000 -0.00001 0.00000 -0.00001 2.07387 R21 2.06762 -0.00001 -0.00002 -0.00001 -0.00004 2.06758 R22 2.67119 -0.00002 0.00005 -0.00009 -0.00004 2.67115 R23 2.67119 -0.00002 0.00005 -0.00009 -0.00004 2.67115 R24 2.07257 0.00001 -0.00005 0.00008 0.00002 2.07259 R25 2.07822 0.00000 -0.00010 0.00009 -0.00001 2.07820 A1 1.99736 0.00000 -0.00003 0.00000 -0.00002 1.99734 A2 2.12079 0.00000 -0.00007 0.00001 -0.00006 2.12074 A3 2.16503 0.00001 0.00010 -0.00002 0.00008 2.16511 A4 1.89951 -0.00001 -0.00003 -0.00005 -0.00007 1.89944 A5 1.96493 0.00000 -0.00002 -0.00003 -0.00005 1.96488 A6 1.88949 0.00000 -0.00001 0.00001 0.00000 1.88949 A7 1.91607 0.00000 -0.00002 0.00003 0.00001 1.91608 A8 1.85139 0.00000 0.00007 0.00000 0.00007 1.85147 A9 1.93852 0.00000 0.00000 0.00004 0.00004 1.93856 A10 1.89952 -0.00001 -0.00003 -0.00005 -0.00008 1.89944 A11 1.96494 0.00000 -0.00002 -0.00003 -0.00005 1.96488 A12 1.88949 0.00000 -0.00001 0.00001 0.00000 1.88949 A13 1.91607 0.00000 -0.00002 0.00003 0.00001 1.91608 A14 1.85139 0.00000 0.00007 0.00000 0.00008 1.85146 A15 1.93852 0.00000 0.00000 0.00004 0.00004 1.93856 A16 1.99736 0.00000 -0.00003 0.00000 -0.00002 1.99734 A17 2.16503 0.00001 0.00010 -0.00002 0.00008 2.16511 A18 2.12079 0.00000 -0.00007 0.00001 -0.00005 2.12074 A19 1.90862 -0.00001 -0.00001 -0.00003 -0.00003 1.90858 A20 1.91146 0.00001 0.00002 0.00004 0.00005 1.91152 A21 1.98532 0.00000 0.00000 -0.00010 -0.00010 1.98521 A22 1.95471 0.00000 -0.00006 0.00002 -0.00004 1.95466 A23 1.87229 0.00001 -0.00001 0.00008 0.00008 1.87237 A24 1.83123 0.00000 0.00005 0.00000 0.00005 1.83128 A25 1.91146 0.00001 0.00002 0.00004 0.00005 1.91152 A26 1.90861 -0.00001 0.00000 -0.00003 -0.00003 1.90858 A27 1.98533 0.00000 -0.00001 -0.00010 -0.00011 1.98522 A28 1.95471 0.00000 -0.00006 0.00002 -0.00004 1.95466 A29 1.83123 0.00000 0.00005 0.00000 0.00005 1.83128 A30 1.87229 0.00001 0.00000 0.00008 0.00008 1.87237 A31 1.91181 0.00000 -0.00002 0.00001 -0.00001 1.91179 A32 1.90632 0.00000 0.00003 -0.00002 0.00000 1.90632 A33 1.90891 -0.00001 -0.00002 0.00000 -0.00002 1.90889 A34 1.86458 0.00000 -0.00003 0.00004 0.00001 1.86460 A35 1.93463 0.00000 0.00001 -0.00002 -0.00001 1.93462 A36 1.93696 0.00001 0.00004 0.00000 0.00003 1.93700 A37 1.90892 -0.00001 -0.00002 0.00000 -0.00002 1.90889 A38 1.91181 0.00000 -0.00002 0.00001 -0.00001 1.91179 A39 1.90632 0.00000 0.00003 -0.00002 0.00000 1.90632 A40 1.93463 0.00000 0.00001 -0.00002 -0.00001 1.93462 A41 1.93697 0.00001 0.00004 0.00000 0.00003 1.93700 A42 1.86458 0.00000 -0.00003 0.00004 0.00001 1.86460 A43 1.89818 0.00001 0.00002 0.00006 0.00007 1.89825 A44 1.89818 0.00001 0.00002 0.00006 0.00008 1.89825 A45 1.88557 -0.00002 0.00003 0.00001 0.00004 1.88561 A46 1.89905 0.00002 0.00003 0.00011 0.00014 1.89919 A47 1.92907 0.00000 -0.00008 0.00000 -0.00008 1.92899 A48 1.89905 0.00002 0.00003 0.00011 0.00014 1.89919 A49 1.92907 0.00000 -0.00008 0.00000 -0.00008 1.92899 A50 1.92123 -0.00002 0.00007 -0.00022 -0.00015 1.92108 D1 -0.99706 0.00001 -0.00001 0.00002 0.00000 -0.99705 D2 -3.12546 0.00001 0.00004 0.00004 0.00007 -3.12538 D3 1.00790 0.00001 0.00005 0.00000 0.00005 1.00795 D4 2.14369 0.00000 -0.00009 0.00007 -0.00003 2.14366 D5 0.01529 0.00000 -0.00004 0.00008 0.00004 0.01533 D6 -2.13454 0.00000 -0.00002 0.00005 0.00002 -2.13452 D7 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 D8 3.14072 0.00000 -0.00008 0.00005 -0.00003 3.14069 D9 -3.14071 0.00000 0.00008 -0.00005 0.00002 -3.14069 D10 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 D11 3.09431 0.00000 -0.00002 0.00003 0.00000 3.09431 D12 0.94627 0.00000 0.00004 0.00000 0.00004 0.94631 D13 -1.09629 0.00000 -0.00004 0.00004 0.00001 -1.09628 D14 -1.03108 0.00000 -0.00007 -0.00003 -0.00010 -1.03118 D15 3.10407 0.00000 -0.00001 -0.00005 -0.00006 3.10400 D16 1.06151 0.00000 -0.00009 -0.00001 -0.00010 1.06141 D17 1.06476 0.00000 -0.00004 0.00004 0.00000 1.06476 D18 -1.08328 0.00000 0.00003 0.00001 0.00004 -1.08324 D19 -3.12584 0.00000 -0.00005 0.00006 0.00000 -3.12584 D20 -0.95470 -0.00001 -0.00005 0.00001 -0.00005 -0.95475 D21 -3.07827 0.00000 -0.00004 0.00003 -0.00001 -3.07828 D22 1.16829 0.00000 -0.00001 -0.00001 -0.00002 1.16827 D23 1.08160 -0.00001 -0.00005 -0.00004 -0.00009 1.08150 D24 -1.04197 0.00000 -0.00004 -0.00002 -0.00006 -1.04203 D25 -3.07860 0.00000 0.00000 -0.00007 -0.00007 -3.07867 D26 -3.12043 0.00000 -0.00003 0.00002 -0.00001 -3.12044 D27 1.03918 0.00000 -0.00002 0.00004 0.00002 1.03921 D28 -0.99744 0.00000 0.00002 0.00000 0.00001 -0.99743 D29 0.99704 -0.00001 0.00002 -0.00001 0.00002 0.99705 D30 -2.14369 0.00000 0.00010 -0.00007 0.00003 -2.14366 D31 3.12544 -0.00001 -0.00003 -0.00003 -0.00006 3.12539 D32 -0.01529 0.00000 0.00004 -0.00009 -0.00004 -0.01533 D33 -1.00792 -0.00001 -0.00005 0.00001 -0.00004 -1.00795 D34 2.13454 0.00000 0.00003 -0.00005 -0.00002 2.13452 D35 -0.94625 0.00000 -0.00005 -0.00001 -0.00005 -0.94630 D36 -3.09429 0.00000 0.00002 -0.00003 -0.00002 -3.09430 D37 1.09631 0.00000 0.00003 -0.00005 -0.00002 1.09629 D38 -3.10405 0.00000 0.00001 0.00005 0.00006 -3.10400 D39 1.03109 0.00000 0.00007 0.00002 0.00009 1.03118 D40 -1.06149 0.00000 0.00008 0.00000 0.00009 -1.06140 D41 1.08330 0.00000 -0.00003 -0.00002 -0.00005 1.08325 D42 -1.06474 0.00000 0.00004 -0.00005 -0.00001 -1.06475 D43 3.12586 0.00000 0.00005 -0.00006 -0.00002 3.12584 D44 3.07828 0.00000 0.00004 -0.00003 0.00000 3.07828 D45 -1.16828 0.00000 0.00000 0.00001 0.00001 -1.16826 D46 0.95471 0.00001 0.00005 -0.00001 0.00004 0.95475 D47 1.04197 0.00000 0.00004 0.00002 0.00006 1.04203 D48 3.07860 0.00000 0.00000 0.00007 0.00007 3.07867 D49 -1.08160 0.00001 0.00005 0.00005 0.00009 -1.08150 D50 -1.03918 0.00000 0.00002 -0.00004 -0.00003 -1.03921 D51 0.99745 0.00000 -0.00002 0.00000 -0.00002 0.99743 D52 3.12044 0.00000 0.00003 -0.00002 0.00001 3.12045 D53 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 D54 2.12049 0.00000 -0.00003 0.00001 -0.00002 2.12047 D55 -2.13732 0.00000 -0.00003 0.00011 0.00008 -2.13724 D56 -2.12052 0.00000 0.00004 0.00000 0.00004 -2.12048 D57 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D58 2.02535 0.00000 0.00000 0.00011 0.00011 2.02546 D59 2.13729 0.00000 0.00004 -0.00010 -0.00006 2.13723 D60 -2.02539 0.00000 0.00001 -0.00010 -0.00009 -2.02548 D61 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00001 D62 1.86418 0.00001 0.00029 0.00014 0.00043 1.86461 D63 -2.30599 0.00001 0.00028 0.00010 0.00038 -2.30561 D64 -0.22448 0.00000 0.00024 0.00015 0.00039 -0.22409 D65 -1.86415 -0.00001 -0.00030 -0.00015 -0.00045 -1.86460 D66 0.22451 0.00000 -0.00025 -0.00016 -0.00041 0.22410 D67 2.30602 -0.00001 -0.00029 -0.00011 -0.00040 2.30562 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.10974 0.00000 -0.00003 0.00000 -0.00004 2.10971 D70 -2.10440 0.00000 -0.00004 0.00003 -0.00001 -2.10441 D71 -2.10975 0.00000 0.00004 0.00001 0.00004 -2.10971 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 2.06903 0.00000 -0.00001 0.00004 0.00003 2.06907 D74 2.10440 0.00000 0.00004 -0.00003 0.00001 2.10441 D75 -2.06904 0.00000 0.00001 -0.00004 -0.00003 -2.06907 D76 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D77 0.37483 -0.00001 -0.00042 -0.00026 -0.00068 0.37415 D78 2.43385 0.00001 -0.00034 -0.00007 -0.00041 2.43344 D79 -1.73779 0.00000 -0.00028 -0.00028 -0.00056 -1.73835 D80 -0.37484 0.00001 0.00042 0.00027 0.00069 -0.37415 D81 -2.43387 -0.00001 0.00034 0.00008 0.00042 -2.43345 D82 1.73777 0.00000 0.00029 0.00028 0.00057 1.73834 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001160 0.001800 YES RMS Displacement 0.000141 0.001200 YES Predicted change in Energy=-4.966094D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.511 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3387 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0866 -DE/DX = 0.0 ! ! R4 R(2,7) 1.5493 -DE/DX = 0.0 ! ! R5 R(2,12) 1.0939 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5573 -DE/DX = 0.0 ! ! R7 R(3,4) 1.511 -DE/DX = 0.0 ! ! R8 R(3,9) 1.5493 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0939 -DE/DX = 0.0 ! ! R10 R(3,13) 1.5573 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0866 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0971 -DE/DX = 0.0 ! ! R13 R(7,9) 1.5538 -DE/DX = -0.0001 ! ! R14 R(7,19) 1.425 -DE/DX = 0.0001 ! ! R15 R(9,10) 1.0971 -DE/DX = 0.0 ! ! R16 R(9,20) 1.425 -DE/DX = 0.0001 ! ! R17 R(13,14) 1.0974 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0941 -DE/DX = 0.0 ! ! R19 R(13,16) 1.556 -DE/DX = 0.0 ! ! R20 R(16,17) 1.0974 -DE/DX = 0.0 ! ! R21 R(16,18) 1.0941 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4135 -DE/DX = 0.0 ! ! R23 R(20,21) 1.4135 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0968 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0997 -DE/DX = 0.0 ! ! A1 A(2,1,4) 114.4404 -DE/DX = 0.0 ! ! A2 A(2,1,5) 121.5123 -DE/DX = 0.0 ! ! A3 A(4,1,5) 124.0472 -DE/DX = 0.0 ! ! A4 A(1,2,7) 108.8342 -DE/DX = 0.0 ! ! A5 A(1,2,12) 112.5824 -DE/DX = 0.0 ! ! A6 A(1,2,16) 108.26 -DE/DX = 0.0 ! ! A7 A(7,2,12) 109.7826 -DE/DX = 0.0 ! ! A8 A(7,2,16) 106.0769 -DE/DX = 0.0 ! ! A9 A(12,2,16) 111.069 -DE/DX = 0.0 ! ! A10 A(4,3,9) 108.8346 -DE/DX = 0.0 ! ! A11 A(4,3,11) 112.5825 -DE/DX = 0.0 ! ! A12 A(4,3,13) 108.2597 -DE/DX = 0.0 ! ! A13 A(9,3,11) 109.7825 -DE/DX = 0.0 ! ! A14 A(9,3,13) 106.0767 -DE/DX = 0.0 ! ! A15 A(11,3,13) 111.0691 -DE/DX = 0.0 ! ! A16 A(1,4,3) 114.4404 -DE/DX = 0.0 ! ! A17 A(1,4,6) 124.0472 -DE/DX = 0.0 ! ! A18 A(3,4,6) 121.5123 -DE/DX = 0.0 ! ! A19 A(2,7,8) 109.3557 -DE/DX = 0.0 ! ! A20 A(2,7,9) 109.5188 -DE/DX = 0.0 ! ! A21 A(2,7,19) 113.7504 -DE/DX = 0.0 ! ! A22 A(8,7,9) 111.9964 -DE/DX = 0.0 ! ! A23 A(8,7,19) 107.2744 -DE/DX = 0.0 ! ! A24 A(9,7,19) 104.9215 -DE/DX = 0.0 ! ! A25 A(3,9,7) 109.5188 -DE/DX = 0.0 ! ! A26 A(3,9,10) 109.3554 -DE/DX = 0.0 ! ! A27 A(3,9,20) 113.7509 -DE/DX = 0.0 ! ! A28 A(7,9,10) 111.9964 -DE/DX = 0.0 ! ! A29 A(7,9,20) 104.9216 -DE/DX = 0.0 ! ! A30 A(10,9,20) 107.2742 -DE/DX = 0.0 ! ! A31 A(3,13,14) 109.5385 -DE/DX = 0.0 ! ! A32 A(3,13,15) 109.224 -DE/DX = 0.0 ! ! A33 A(3,13,16) 109.3727 -DE/DX = 0.0 ! ! A34 A(14,13,15) 106.8328 -DE/DX = 0.0 ! ! A35 A(14,13,16) 110.8463 -DE/DX = 0.0 ! ! A36 A(15,13,16) 110.9799 -DE/DX = 0.0 ! ! A37 A(2,16,13) 109.3728 -DE/DX = 0.0 ! ! A38 A(2,16,17) 109.5384 -DE/DX = 0.0 ! ! A39 A(2,16,18) 109.224 -DE/DX = 0.0 ! ! A40 A(13,16,17) 110.8462 -DE/DX = 0.0 ! ! A41 A(13,16,18) 110.98 -DE/DX = 0.0 ! ! A42 A(17,16,18) 106.8328 -DE/DX = 0.0 ! ! A43 A(7,19,21) 108.7576 -DE/DX = 0.0 ! ! A44 A(9,20,21) 108.7575 -DE/DX = 0.0 ! ! A45 A(19,21,20) 108.0351 -DE/DX = 0.0 ! ! A46 A(19,21,22) 108.8077 -DE/DX = 0.0 ! ! A47 A(19,21,23) 110.5275 -DE/DX = 0.0 ! ! A48 A(20,21,22) 108.8074 -DE/DX = 0.0 ! ! A49 A(20,21,23) 110.5276 -DE/DX = 0.0 ! ! A50 A(22,21,23) 110.0782 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -57.1272 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -179.0756 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 57.7484 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 122.8244 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) 0.876 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -122.3 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0005 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 179.9498 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -179.9496 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) -0.0003 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) 177.2909 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 54.2171 -DE/DX = 0.0 ! ! D13 D(1,2,7,19) -62.8128 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) -59.0763 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 177.8499 -DE/DX = 0.0 ! ! D16 D(12,2,7,19) 60.82 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 61.0062 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -62.0676 -DE/DX = 0.0 ! ! D19 D(16,2,7,19) -179.0975 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -54.7004 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -176.3719 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 66.938 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 61.971 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -59.7005 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -176.3906 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) -178.7877 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 59.5409 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -57.1493 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 57.1262 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -122.8246 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 179.0748 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) -0.876 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -57.7493 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 122.3 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -54.2161 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) -177.2897 -DE/DX = 0.0 ! ! D37 D(4,3,9,20) 62.8141 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -177.8492 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) 59.0773 -DE/DX = 0.0 ! ! D40 D(11,3,9,20) -60.8189 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 62.0684 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -61.0052 -DE/DX = 0.0 ! ! D43 D(13,3,9,20) 179.0986 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 176.3724 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -66.9374 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 54.7008 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 59.7007 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 176.3909 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -61.9709 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -59.5405 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 57.1497 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) 178.788 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) -0.0005 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) 121.4953 -DE/DX = 0.0 ! ! D55 D(2,7,9,20) -122.4595 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) -121.4968 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) -0.001 -DE/DX = 0.0 ! ! D58 D(8,7,9,20) 116.0442 -DE/DX = 0.0 ! ! D59 D(19,7,9,3) 122.4578 -DE/DX = 0.0 ! ! D60 D(19,7,9,10) -116.0464 -DE/DX = 0.0 ! ! D61 D(19,7,9,20) -0.0012 -DE/DX = 0.0 ! ! D62 D(2,7,19,21) 106.8098 -DE/DX = 0.0 ! ! D63 D(8,7,19,21) -132.1234 -DE/DX = 0.0 ! ! D64 D(9,7,19,21) -12.8617 -DE/DX = 0.0 ! ! D65 D(3,9,20,21) -106.8081 -DE/DX = 0.0 ! ! D66 D(7,9,20,21) 12.8637 -DE/DX = 0.0 ! ! D67 D(10,9,20,21) 132.1253 -DE/DX = 0.0 ! ! D68 D(3,13,16,2) -0.0002 -DE/DX = 0.0 ! ! D69 D(3,13,16,17) 120.8795 -DE/DX = 0.0 ! ! D70 D(3,13,16,18) -120.5734 -DE/DX = 0.0 ! ! D71 D(14,13,16,2) -120.8799 -DE/DX = 0.0 ! ! D72 D(14,13,16,17) -0.0003 -DE/DX = 0.0 ! ! D73 D(14,13,16,18) 118.5469 -DE/DX = 0.0 ! ! D74 D(15,13,16,2) 120.573 -DE/DX = 0.0 ! ! D75 D(15,13,16,17) -118.5474 -DE/DX = 0.0 ! ! D76 D(15,13,16,18) -0.0003 -DE/DX = 0.0 ! ! D77 D(7,19,21,20) 21.4761 -DE/DX = 0.0 ! ! D78 D(7,19,21,22) 139.4495 -DE/DX = 0.0 ! ! D79 D(7,19,21,23) -99.5678 -DE/DX = 0.0 ! ! D80 D(9,20,21,19) -21.4769 -DE/DX = 0.0 ! ! D81 D(9,20,21,22) -139.4505 -DE/DX = 0.0 ! ! D82 D(9,20,21,23) 99.5669 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.628409 0.669766 1.486898 2 6 0 -0.733262 1.294556 0.115100 3 6 0 -0.733272 -1.294553 0.115837 4 6 0 -0.628421 -0.668983 1.487280 5 1 0 -0.558991 1.278410 2.384418 6 1 0 -0.559008 -1.277116 2.385146 7 6 0 0.434904 0.776651 -0.760998 8 1 0 0.339582 1.187269 -1.773836 9 6 0 0.434894 -0.777154 -0.760563 10 1 0 0.339550 -1.188338 -1.773169 11 1 0 -0.714320 -2.387791 0.150216 12 1 0 -0.714304 2.387814 0.148857 13 6 0 -2.039070 -0.778175 -0.557461 14 1 0 -2.103616 -1.169008 -1.580925 15 1 0 -2.903968 -1.169761 -0.013635 16 6 0 -2.039062 0.777803 -0.557907 17 1 0 -2.103601 1.168050 -1.581595 18 1 0 -2.903960 1.169709 -0.014309 19 8 0 1.723208 1.143703 -0.275111 20 8 0 1.723201 -1.143950 -0.274499 21 6 0 2.343364 0.000022 0.277589 22 1 0 3.402609 -0.000061 -0.006805 23 1 0 2.246570 0.000318 1.373065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511022 0.000000 3 C 2.397781 2.589110 0.000000 4 C 1.338749 2.397781 1.511021 0.000000 5 H 1.086650 2.276056 3.434672 2.145231 0.000000 6 H 2.145231 3.434672 2.276056 1.086650 2.555527 7 C 2.488996 1.549318 2.534436 2.876677 3.336650 8 H 3.440524 2.174991 3.298685 3.875252 4.255210 9 C 2.876678 2.534435 1.549320 2.489003 3.886394 10 H 3.875246 3.298674 2.174988 3.440527 4.917087 11 H 3.338077 3.682564 1.093943 2.179317 4.296140 12 H 2.179317 1.093943 3.682564 3.338077 2.500526 13 C 2.875048 2.540411 1.557268 2.486528 3.882632 14 H 3.868962 3.289912 2.184630 3.440946 4.909141 15 H 3.288408 3.286548 2.178131 2.771577 4.152483 16 C 2.486532 1.557269 2.540410 2.875046 3.331440 17 H 3.440949 2.184630 3.289907 3.868958 4.257611 18 H 2.771588 2.178133 3.286550 3.288409 3.356276 19 O 2.976473 2.491840 3.483134 3.452826 3.507088 20 O 3.452848 3.483147 2.491848 2.976505 4.259820 21 C 3.277563 3.341833 3.341823 3.277564 3.807449 22 H 4.350738 4.335472 4.335465 4.350740 4.800698 23 H 2.954085 3.483809 3.483787 2.954078 3.244615 6 7 8 9 10 6 H 0.000000 7 C 3.886392 0.000000 8 H 4.917091 1.097057 0.000000 9 C 3.336658 1.553805 2.212412 0.000000 10 H 4.255217 2.212412 2.375607 1.097057 0.000000 11 H 2.500526 3.487797 4.194490 2.178156 2.499748 12 H 4.296140 2.178155 2.499746 3.487796 4.194479 13 C 3.331435 2.929071 3.316703 2.482287 2.702593 14 H 4.257607 3.301811 3.399776 2.696401 2.450794 15 H 3.356264 3.936387 4.378871 3.443841 3.690083 16 C 3.882630 2.482289 2.702609 2.929065 3.316680 17 H 4.909138 2.696402 2.450810 3.301798 3.399742 18 H 4.152486 3.443843 3.690096 3.936384 4.378850 19 O 4.259793 1.424970 2.040219 2.363283 3.097919 20 O 3.507124 2.363282 3.097903 1.424968 2.040215 21 C 3.807445 2.307387 3.103714 2.307384 3.103721 22 H 4.800698 3.159012 3.730185 3.159012 3.730198 23 H 3.244597 2.905005 3.866321 2.904996 3.866319 11 12 13 14 15 11 H 0.000000 12 H 4.775605 0.000000 13 C 2.201507 3.503909 0.000000 14 H 2.532277 4.192054 1.097449 0.000000 15 H 2.510977 4.180595 1.094137 1.759819 0.000000 16 C 3.503908 2.201507 1.555978 2.200184 2.199386 17 H 4.192049 2.532279 2.200183 2.337057 2.926507 18 H 4.180598 2.510975 2.199387 2.926505 2.339470 19 O 4.312064 2.769300 4.234155 4.658150 5.179888 20 O 2.769302 4.312078 3.790586 4.043750 4.634588 21 C 3.881663 3.881682 4.528645 4.959470 5.384022 22 H 4.761829 4.761842 5.524540 5.844896 6.414137 23 H 3.995659 3.995697 4.764419 5.386789 5.460775 16 17 18 19 20 16 C 0.000000 17 H 1.097449 0.000000 18 H 1.094137 1.759818 0.000000 19 O 3.790585 4.043756 4.634584 0.000000 20 O 4.234157 4.658139 5.179898 2.287653 0.000000 21 C 4.528649 4.959471 5.384030 1.413533 1.413533 22 H 5.524542 5.844894 6.414142 2.049529 2.049525 23 H 4.764428 5.386799 5.460791 2.073095 2.073097 21 22 23 21 C 0.000000 22 H 1.096758 0.000000 23 H 1.099744 1.800130 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 -0.632219 0.669398 1.479891 2 6 0 -0.731381 1.294557 0.107838 3 6 0 -0.731373 -1.294553 0.107878 4 6 0 -0.632221 -0.669351 1.479912 5 1 0 -0.566532 1.277801 2.377854 6 1 0 -0.566531 -1.277725 2.377895 7 6 0 0.440416 0.776895 -0.763543 8 1 0 0.349296 1.187785 -1.776657 9 6 0 0.440417 -0.776910 -0.763526 10 1 0 0.349280 -1.187822 -1.776630 11 1 0 -0.712555 -2.387800 0.142041 12 1 0 -0.712572 2.387805 0.141967 13 6 0 -2.034369 -0.778003 -0.570697 14 1 0 -2.094663 -1.168561 -1.594525 15 1 0 -2.901514 -1.169741 -0.030571 16 6 0 -2.034373 0.777975 -0.570723 17 1 0 -2.094664 1.168496 -1.594565 18 1 0 -2.901522 1.169729 -0.030616 19 8 0 1.726688 1.143825 -0.272213 20 8 0 1.726698 -1.143828 -0.272216 21 6 0 2.344554 0.000001 0.282749 22 1 0 3.404970 0.000002 0.002755 23 1 0 2.243213 0.000001 1.377814 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406886 1.1622957 1.0592389 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14800 -19.14800 -10.27034 -10.23773 -10.23754 Alpha occ. eigenvalues -- -10.19232 -10.19229 -10.18888 -10.18870 -10.18219 Alpha occ. eigenvalues -- -10.18134 -1.07900 -0.98864 -0.86326 -0.75195 Alpha occ. eigenvalues -- -0.75089 -0.74210 -0.63941 -0.61384 -0.59422 Alpha occ. eigenvalues -- -0.59284 -0.52868 -0.49917 -0.49711 -0.48278 Alpha occ. eigenvalues -- -0.46344 -0.43817 -0.42541 -0.41012 -0.40008 Alpha occ. eigenvalues -- -0.39243 -0.38053 -0.37714 -0.34871 -0.34494 Alpha occ. eigenvalues -- -0.32557 -0.30906 -0.30232 -0.26194 -0.25765 Alpha occ. eigenvalues -- -0.23218 Alpha virt. eigenvalues -- 0.01747 0.07617 0.09739 0.11676 0.12680 Alpha virt. eigenvalues -- 0.13942 0.14529 0.14550 0.16194 0.16358 Alpha virt. eigenvalues -- 0.16520 0.18413 0.18544 0.19513 0.20679 Alpha virt. eigenvalues -- 0.21161 0.22474 0.22840 0.23840 0.23983 Alpha virt. eigenvalues -- 0.25682 0.28436 0.31690 0.34493 0.41231 Alpha virt. eigenvalues -- 0.41458 0.48269 0.50701 0.52716 0.53560 Alpha virt. eigenvalues -- 0.54080 0.55994 0.56468 0.58144 0.59631 Alpha virt. eigenvalues -- 0.60763 0.61680 0.63709 0.63901 0.65524 Alpha virt. eigenvalues -- 0.68625 0.68655 0.70833 0.73029 0.75259 Alpha virt. eigenvalues -- 0.79419 0.80298 0.81774 0.82567 0.83885 Alpha virt. eigenvalues -- 0.84188 0.85425 0.85602 0.85728 0.87661 Alpha virt. eigenvalues -- 0.88861 0.88950 0.89936 0.91902 0.93155 Alpha virt. eigenvalues -- 0.94839 0.96236 0.96405 0.97722 1.00864 Alpha virt. eigenvalues -- 1.07007 1.10732 1.10840 1.14720 1.17860 Alpha virt. eigenvalues -- 1.19558 1.21593 1.27200 1.28479 1.30088 Alpha virt. eigenvalues -- 1.38527 1.39304 1.47963 1.49597 1.50325 Alpha virt. eigenvalues -- 1.56646 1.61879 1.63617 1.68134 1.70706 Alpha virt. eigenvalues -- 1.70786 1.71253 1.74657 1.74988 1.76173 Alpha virt. eigenvalues -- 1.79894 1.83462 1.85149 1.86530 1.87803 Alpha virt. eigenvalues -- 1.92831 1.95743 1.95929 1.99932 2.01307 Alpha virt. eigenvalues -- 2.02660 2.04321 2.04576 2.05992 2.11050 Alpha virt. eigenvalues -- 2.11796 2.13719 2.21859 2.22234 2.24537 Alpha virt. eigenvalues -- 2.25094 2.28206 2.28517 2.31064 2.36417 Alpha virt. eigenvalues -- 2.41737 2.42058 2.44679 2.45427 2.48378 Alpha virt. eigenvalues -- 2.49438 2.54686 2.58989 2.63036 2.66728 Alpha virt. eigenvalues -- 2.67462 2.69678 2.69986 2.70300 2.74316 Alpha virt. eigenvalues -- 2.81971 2.84354 2.87859 2.88833 2.93728 Alpha virt. eigenvalues -- 2.97039 3.14582 4.02867 4.18226 4.20413 Alpha virt. eigenvalues -- 4.27530 4.29375 4.41846 4.42206 4.56475 Alpha virt. eigenvalues -- 4.57010 4.72382 4.98117 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14800 -19.14800 -10.27034 -10.23773 -10.23754 1 1 C 1S -0.00001 -0.00001 -0.00005 -0.00012 -0.00020 2 2S -0.00001 -0.00006 -0.00010 -0.00028 -0.00057 3 2PX -0.00003 0.00002 -0.00006 -0.00001 0.00003 4 2PY 0.00000 0.00004 0.00003 0.00007 -0.00006 5 2PZ 0.00002 0.00000 0.00000 0.00016 0.00023 6 3S 0.00010 0.00024 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-0.025572 -0.004543 -0.000009 0.000506 16 C -0.029883 0.327553 -0.043914 -0.030770 0.003026 -0.000116 17 H 0.005205 -0.036319 0.001133 0.000968 -0.000170 0.000018 18 H -0.004543 -0.025572 0.001518 0.002201 0.000506 -0.000009 19 O 0.005344 -0.049862 0.000023 -0.000935 0.000132 -0.000027 20 O -0.000935 0.000024 -0.049861 0.005344 -0.000027 0.000132 21 C 0.001171 0.000408 0.000408 0.001171 -0.000082 -0.000082 22 H 0.000368 -0.000444 -0.000444 0.000368 -0.000003 -0.000003 23 H 0.001422 0.002649 0.002649 0.001422 0.000313 0.000313 7 8 9 10 11 12 1 C -0.026688 0.005960 -0.028432 0.000872 0.006232 -0.036686 2 C 0.343219 -0.064674 -0.048107 0.002838 0.000148 0.369219 3 C -0.048107 0.002838 0.343218 -0.064674 0.369219 0.000148 4 C -0.028431 0.000872 -0.026687 0.005960 -0.036686 0.006232 5 H 0.002309 -0.000173 0.000063 0.000019 -0.000137 -0.005661 6 H 0.000063 0.000019 0.002309 -0.000173 -0.005661 -0.000137 7 C 4.892630 0.365725 0.331144 -0.034798 0.005480 -0.037270 8 H 0.365725 0.627301 -0.034798 -0.005568 -0.000193 -0.003932 9 C 0.331144 -0.034798 4.892628 0.365726 -0.037270 0.005480 10 H -0.034798 -0.005568 0.365726 0.627301 -0.003932 -0.000193 11 H 0.005480 -0.000193 -0.037270 -0.003932 0.606830 0.000001 12 H -0.037270 -0.003932 0.005480 -0.000193 0.000001 0.606830 13 C -0.016249 0.000491 -0.033794 0.000160 -0.036562 0.005288 14 H 0.001435 -0.000441 -0.005205 0.006535 -0.001858 -0.000157 15 H 0.000220 0.000020 0.003783 -0.000230 -0.002562 -0.000133 16 C -0.033795 0.000160 -0.016249 0.000491 0.005288 -0.036562 17 H -0.005205 0.006535 0.001435 -0.000441 -0.000157 -0.001858 18 H 0.003783 -0.000230 0.000220 0.000020 -0.000133 -0.002562 19 O 0.246285 -0.041650 -0.036360 0.002296 -0.000065 0.000432 20 O -0.036360 0.002296 0.246287 -0.041650 0.000432 -0.000065 21 C -0.059602 0.006308 -0.059601 0.006309 -0.000365 -0.000365 22 H 0.003252 0.000260 0.003252 0.000260 -0.000004 -0.000004 23 H 0.001236 -0.000527 0.001235 -0.000527 0.000090 0.000090 13 14 15 16 17 18 1 C -0.030771 0.000968 0.002201 -0.029883 0.005205 -0.004543 2 C -0.043914 0.001133 0.001518 0.327553 -0.036319 -0.025572 3 C 0.327551 -0.036319 -0.025572 -0.043914 0.001133 0.001518 4 C -0.029883 0.005205 -0.004543 -0.030770 0.000968 0.002201 5 H -0.000116 0.000018 -0.000009 0.003026 -0.000170 0.000506 6 H 0.003026 -0.000170 0.000506 -0.000116 0.000018 -0.000009 7 C -0.016249 0.001435 0.000220 -0.033795 -0.005205 0.003783 8 H 0.000491 -0.000441 0.000020 0.000160 0.006535 -0.000230 9 C -0.033794 -0.005205 0.003783 -0.016249 0.001435 0.000220 10 H 0.000160 0.006535 -0.000230 0.000491 -0.000441 0.000020 11 H -0.036562 -0.001858 -0.002562 0.005288 -0.000157 -0.000133 12 H 0.005288 -0.000157 -0.000133 -0.036562 -0.001858 -0.002562 13 C 5.111681 0.360620 0.367223 0.351543 -0.032473 -0.030269 14 H 0.360620 0.605968 -0.036783 -0.032473 -0.008683 0.004279 15 H 0.367223 -0.036783 0.583397 -0.030269 0.004279 -0.009863 16 C 0.351543 -0.032473 -0.030269 5.111679 0.360620 0.367223 17 H -0.032473 -0.008683 0.004279 0.360620 0.605968 -0.036783 18 H -0.030269 0.004279 -0.009863 0.367223 -0.036783 0.583397 19 O 0.000215 0.000001 0.000001 0.002811 0.000069 -0.000061 20 O 0.002811 0.000069 -0.000061 0.000215 0.000001 0.000001 21 C -0.000047 -0.000008 0.000002 -0.000047 -0.000008 0.000002 22 H 0.000014 0.000000 0.000000 0.000014 0.000000 0.000000 23 H -0.000086 -0.000003 0.000001 -0.000086 -0.000003 0.000001 19 20 21 22 23 1 C 0.005344 -0.000935 0.001171 0.000368 0.001422 2 C -0.049862 0.000024 0.000408 -0.000444 0.002649 3 C 0.000023 -0.049861 0.000408 -0.000444 0.002649 4 C -0.000935 0.005344 0.001171 0.000368 0.001422 5 H 0.000132 -0.000027 -0.000082 -0.000003 0.000313 6 H -0.000027 0.000132 -0.000082 -0.000003 0.000313 7 C 0.246285 -0.036360 -0.059602 0.003252 0.001236 8 H -0.041650 0.002296 0.006308 0.000260 -0.000527 9 C -0.036360 0.246287 -0.059601 0.003252 0.001235 10 H 0.002296 -0.041650 0.006309 0.000260 -0.000527 11 H -0.000065 0.000432 -0.000365 -0.000004 0.000090 12 H 0.000432 -0.000065 -0.000365 -0.000004 0.000090 13 C 0.000215 0.002811 -0.000047 0.000014 -0.000086 14 H 0.000001 0.000069 -0.000008 0.000000 -0.000003 15 H 0.000001 -0.000061 0.000002 0.000000 0.000001 16 C 0.002811 0.000215 -0.000047 0.000014 -0.000086 17 H 0.000069 0.000001 -0.000008 0.000000 -0.000003 18 H -0.000061 0.000001 0.000002 0.000000 0.000001 19 O 8.247639 -0.048661 0.264797 -0.034085 -0.049626 20 O -0.048661 8.247636 0.264798 -0.034085 -0.049625 21 C 0.264797 0.264798 4.639604 0.364983 0.358832 22 H -0.034085 -0.034085 0.364983 0.627353 -0.069858 23 H -0.049626 -0.049625 0.358832 -0.069858 0.673620 Mulliken charges: 1 1 C -0.113997 2 C -0.147984 3 C -0.147984 4 C -0.113997 5 H 0.131078 6 H 0.131078 7 C 0.129724 8 H 0.133402 9 C 0.129725 10 H 0.133402 11 H 0.131865 12 H 0.131865 13 C -0.276459 14 H 0.135870 15 H 0.146875 16 C -0.276459 17 H 0.135870 18 H 0.146875 19 O -0.508717 20 O -0.508716 21 C 0.211413 22 H 0.138806 23 H 0.126467 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.017080 2 C -0.016118 3 C -0.016119 4 C 0.017080 7 C 0.263126 9 C 0.263126 13 C 0.006286 16 C 0.006286 19 O -0.508717 20 O -0.508716 21 C 0.476685 Electronic spatial extent (au): = 1343.1051 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6754 Y= 0.0000 Z= 0.0881 Tot= 1.6777 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8810 YY= -66.7229 ZZ= -62.1816 XY= 0.0000 XZ= 1.9487 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9525 YY= -1.7944 ZZ= 2.7469 XY= 0.0000 XZ= 1.9487 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.3698 YYY= 0.0001 ZZZ= -1.2827 XYY= -6.8157 XXY= 0.0001 XXZ= 3.2840 XZZ= 5.0457 YZZ= 0.0000 YYZ= 1.6155 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -894.7046 YYYY= -445.6099 ZZZZ= -349.6680 XXXY= 0.0001 XXXZ= 5.4137 YYYX= -0.0002 YYYZ= 0.0002 ZZZX= -2.3189 ZZZY= 0.0000 XXYY= -250.0536 XXZZ= -222.8160 YYZZ= -128.5711 XXYZ= -0.0001 YYXZ= -0.8283 ZZXY= 0.0001 N-N= 6.749064451463D+02 E-N=-2.515053416545D+03 KE= 4.960199754282D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.148004 29.025979 2 O -19.147999 29.025868 3 O -10.270338 15.888441 4 O -10.237730 15.886682 5 O -10.237544 15.894772 6 O -10.192321 15.894564 7 O -10.192293 15.885560 8 O -10.188883 15.882878 9 O -10.188703 15.889439 10 O -10.182187 15.875087 11 O -10.181336 15.888670 12 O -1.079004 2.271091 13 O -0.988644 2.734629 14 O -0.863257 1.364114 15 O -0.751948 1.611601 16 O -0.750885 1.498670 17 O -0.742103 1.487952 18 O -0.639410 1.697249 19 O -0.613844 1.655557 20 O -0.594222 1.496208 21 O -0.592836 1.385348 22 O -0.528678 1.004353 23 O -0.499175 1.573285 24 O -0.497108 1.188451 25 O -0.482779 1.455074 26 O -0.463443 1.149506 27 O -0.438168 1.470878 28 O -0.425411 1.185420 29 O -0.410118 1.247951 30 O -0.400080 1.349450 31 O -0.392427 1.552681 32 O -0.380534 1.272571 33 O -0.377141 1.418574 34 O -0.348714 1.567189 35 O -0.344939 1.574102 36 O -0.325572 2.237086 37 O -0.309059 1.459704 38 O -0.302317 1.580021 39 O -0.261940 1.612203 40 O -0.257652 2.138162 41 O -0.232181 1.732969 42 V 0.017470 1.384898 43 V 0.076171 0.907067 44 V 0.097385 1.288848 45 V 0.116761 0.925706 46 V 0.126804 1.647533 47 V 0.139418 1.036990 48 V 0.145293 1.227535 49 V 0.145501 1.326050 50 V 0.161939 1.279271 51 V 0.163582 1.437126 52 V 0.165199 1.462193 53 V 0.184129 1.231464 54 V 0.185445 1.244467 55 V 0.195132 1.330530 56 V 0.206792 1.720938 57 V 0.211609 1.642402 58 V 0.224739 1.678901 59 V 0.228396 1.345009 60 V 0.238404 2.262700 61 V 0.239835 1.342935 62 V 0.256816 1.671848 63 V 0.284357 1.908814 64 V 0.316902 2.134025 65 V 0.344926 1.940992 66 V 0.412314 2.084153 67 V 0.414580 2.306825 68 V 0.482693 1.591794 69 V 0.507009 2.120533 70 V 0.527164 1.955142 71 V 0.535600 1.884544 72 V 0.540798 2.627006 73 V 0.559943 2.117043 74 V 0.564685 2.336905 75 V 0.581442 1.864692 76 V 0.596312 2.428205 77 V 0.607634 2.275306 78 V 0.616797 2.488702 79 V 0.637086 2.072865 80 V 0.639006 2.727392 81 V 0.655241 2.555911 82 V 0.686248 2.595890 83 V 0.686550 2.258096 84 V 0.708335 2.306679 85 V 0.730288 2.110506 86 V 0.752589 2.250408 87 V 0.794190 2.417479 88 V 0.802983 2.483145 89 V 0.817738 2.356043 90 V 0.825673 2.815877 91 V 0.838850 2.570422 92 V 0.841881 2.706112 93 V 0.854249 2.520613 94 V 0.856024 2.398260 95 V 0.857284 2.699941 96 V 0.876614 2.743622 97 V 0.888610 2.396603 98 V 0.889500 2.818866 99 V 0.899358 2.612434 100 V 0.919023 2.545508 101 V 0.931547 2.697241 102 V 0.948392 2.792771 103 V 0.962358 2.762709 104 V 0.964047 2.503743 105 V 0.977223 2.597602 106 V 1.008644 2.595914 107 V 1.070068 2.655775 108 V 1.107315 2.604103 109 V 1.108402 2.749567 110 V 1.147202 2.600382 111 V 1.178598 2.470599 112 V 1.195583 2.769844 113 V 1.215934 2.252884 114 V 1.272005 2.385675 115 V 1.284792 2.421365 116 V 1.300879 2.671123 117 V 1.385274 2.960371 118 V 1.393039 2.854087 119 V 1.479627 2.625836 120 V 1.495970 2.645313 121 V 1.503248 2.698774 122 V 1.566463 2.836016 123 V 1.618787 2.806166 124 V 1.636166 2.820498 125 V 1.681341 2.894473 126 V 1.707063 3.007277 127 V 1.707861 2.953002 128 V 1.712531 3.023377 129 V 1.746572 3.099277 130 V 1.749882 3.004562 131 V 1.761732 3.038214 132 V 1.798944 3.075321 133 V 1.834617 3.160422 134 V 1.851492 3.053067 135 V 1.865302 3.147533 136 V 1.878027 3.566524 137 V 1.928309 3.416691 138 V 1.957434 3.268098 139 V 1.959291 3.421997 140 V 1.999322 3.447022 141 V 2.013071 3.952875 142 V 2.026600 3.614265 143 V 2.043206 3.410279 144 V 2.045763 3.629241 145 V 2.059921 3.704476 146 V 2.110502 3.472697 147 V 2.117961 3.452022 148 V 2.137186 3.626196 149 V 2.218585 3.817083 150 V 2.222344 3.630896 151 V 2.245368 3.718423 152 V 2.250941 3.954264 153 V 2.282063 3.635565 154 V 2.285167 3.656085 155 V 2.310644 3.676152 156 V 2.364173 3.797312 157 V 2.417373 3.754907 158 V 2.420580 3.906934 159 V 2.446787 3.920767 160 V 2.454272 3.866001 161 V 2.483783 3.936187 162 V 2.494379 3.967515 163 V 2.546862 4.033786 164 V 2.589886 4.107257 165 V 2.630360 4.334970 166 V 2.667281 4.166691 167 V 2.674616 4.225479 168 V 2.696778 4.184090 169 V 2.699856 4.172213 170 V 2.702998 4.205269 171 V 2.743157 4.380078 172 V 2.819708 4.336333 173 V 2.843540 4.520626 174 V 2.878590 4.677368 175 V 2.888330 4.567131 176 V 2.937283 4.677534 177 V 2.970388 4.504517 178 V 3.145815 5.105372 179 V 4.028669 10.807895 180 V 4.182259 10.211087 181 V 4.204134 10.679782 182 V 4.275298 10.184719 183 V 4.293749 10.399079 184 V 4.418461 10.691713 185 V 4.422059 10.511254 186 V 4.564748 10.565205 187 V 4.570098 10.684282 188 V 4.723815 11.154857 189 V 4.981174 11.893037 Total kinetic energy from orbitals= 4.960199754282D+02 1|1| IMPERIAL COLLEGE-CHWS-265|FOpt|RB3LYP|6-31G(d)|C9H12O2|CC5115|09- Feb-2018|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid= ultrafine, pop=full gfprint||Title Card Required||0,1|C,-0.6284089371, 0.6697658669,1.4868982487|C,-0.7332616971,1.2945564061,0.1151003903|C, -0.7332721126,-1.2945531147,0.1158374516|C,-0.6284206687,-0.6689826738 ,1.4872796355|H,-0.5589907246,1.2784100635,2.3844176506|H,-0.559007812 1,-1.2771163436,2.3851455271|C,0.4349043497,0.77665129,-0.7609983464|H ,0.3395820667,1.187269467,-1.7738358236|C,0.4348942465,-0.7771540648,- 0.7605634982|H,0.3395495955,-1.1883378027,-1.7731693143|H,-0.714319897 1,-2.3877913301,0.1502156618|H,-0.7143037264,2.3878138371,0.1488571856 |C,-2.0390695311,-0.7781748992,-0.5574614969|H,-2.1036164163,-1.169007 7528,-1.5809252039|H,-2.9039678409,-1.1697609523,-0.0136350143|C,-2.03 90624047,0.7778032897,-0.5579066408|H,-2.1036012275,1.168049633,-1.581 5946857|H,-2.903959697,1.1697093614,-0.0143091563|O,1.723207784,1.1437 026453,-0.2751110136|O,1.7232012179,-1.1439504675,-0.2744986909|C,2.34 33641734,0.0000222763,0.2775889854|H,3.4026085317,-0.0000605065,-0.006 8049701|H,2.2465697279,0.0003177717,1.3730651187||Version=EM64W-G09Rev D.01|State=1-A|HF=-500.5857096|RMSD=5.441e-009|RMSF=2.684e-005|Dipole= -0.6590109,0.0000104,0.037404|Quadrupole=-0.696064,-1.3341065,2.030170 5,0.0003975,1.4601587,0.0008822|PG=C01 [X(C9H12O2)]||@ In the beginning the Universe was created. This has made a lot of people very angry and been widely regarded as a bad move. -D.Adams Job cpu time: 0 days 0 hours 6 minutes 21.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 09 16:37:15 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\ex2\hopefully correct\endo product b3.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.6284089371,0.6697658669,1.4868982487 C,0,-0.7332616971,1.2945564061,0.1151003903 C,0,-0.7332721126,-1.2945531147,0.1158374516 C,0,-0.6284206687,-0.6689826738,1.4872796355 H,0,-0.5589907246,1.2784100635,2.3844176506 H,0,-0.5590078121,-1.2771163436,2.3851455271 C,0,0.4349043497,0.77665129,-0.7609983464 H,0,0.3395820667,1.187269467,-1.7738358236 C,0,0.4348942465,-0.7771540648,-0.7605634982 H,0,0.3395495955,-1.1883378027,-1.7731693143 H,0,-0.7143198971,-2.3877913301,0.1502156618 H,0,-0.7143037264,2.3878138371,0.1488571856 C,0,-2.0390695311,-0.7781748992,-0.5574614969 H,0,-2.1036164163,-1.1690077528,-1.5809252039 H,0,-2.9039678409,-1.1697609523,-0.0136350143 C,0,-2.0390624047,0.7778032897,-0.5579066408 H,0,-2.1036012275,1.168049633,-1.5815946857 H,0,-2.903959697,1.1697093614,-0.0143091563 O,0,1.723207784,1.1437026453,-0.2751110136 O,0,1.7232012179,-1.1439504675,-0.2744986909 C,0,2.3433641734,0.0000222763,0.2775889854 H,0,3.4026085317,-0.0000605065,-0.0068049701 H,0,2.2465697279,0.0003177717,1.3730651187 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.511 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3387 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0866 calculate D2E/DX2 analytically ! ! R4 R(2,7) 1.5493 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.0939 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.5573 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.511 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.5493 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.0939 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.5573 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0866 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0971 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.5538 calculate D2E/DX2 analytically ! ! R14 R(7,19) 1.425 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.0971 calculate D2E/DX2 analytically ! ! R16 R(9,20) 1.425 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.0974 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.0941 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.556 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.0974 calculate D2E/DX2 analytically ! ! R21 R(16,18) 1.0941 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.4135 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.4135 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.0968 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.0997 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 114.4404 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 121.5123 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 124.0472 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 108.8342 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 112.5824 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 108.26 calculate D2E/DX2 analytically ! ! A7 A(7,2,12) 109.7826 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 106.0769 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 111.069 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 108.8346 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 112.5825 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 108.2597 calculate D2E/DX2 analytically ! ! A13 A(9,3,11) 109.7825 calculate D2E/DX2 analytically ! ! A14 A(9,3,13) 106.0767 calculate D2E/DX2 analytically ! ! A15 A(11,3,13) 111.0691 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 114.4404 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 124.0472 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 121.5123 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 109.3557 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 109.5188 calculate D2E/DX2 analytically ! ! A21 A(2,7,19) 113.7504 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 111.9964 calculate D2E/DX2 analytically ! ! A23 A(8,7,19) 107.2744 calculate D2E/DX2 analytically ! ! A24 A(9,7,19) 104.9215 calculate D2E/DX2 analytically ! ! A25 A(3,9,7) 109.5188 calculate D2E/DX2 analytically ! ! A26 A(3,9,10) 109.3554 calculate D2E/DX2 analytically ! ! A27 A(3,9,20) 113.7509 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 111.9964 calculate D2E/DX2 analytically ! ! A29 A(7,9,20) 104.9216 calculate D2E/DX2 analytically ! ! A30 A(10,9,20) 107.2742 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 109.5385 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 109.224 calculate D2E/DX2 analytically ! ! A33 A(3,13,16) 109.3727 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 106.8328 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 110.8463 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 110.9799 calculate D2E/DX2 analytically ! ! A37 A(2,16,13) 109.3728 calculate D2E/DX2 analytically ! ! A38 A(2,16,17) 109.5384 calculate D2E/DX2 analytically ! ! A39 A(2,16,18) 109.224 calculate D2E/DX2 analytically ! ! A40 A(13,16,17) 110.8462 calculate D2E/DX2 analytically ! ! A41 A(13,16,18) 110.98 calculate D2E/DX2 analytically ! ! A42 A(17,16,18) 106.8328 calculate D2E/DX2 analytically ! ! A43 A(7,19,21) 108.7576 calculate D2E/DX2 analytically ! ! A44 A(9,20,21) 108.7575 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 108.0351 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 108.8077 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 110.5275 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 108.8074 calculate D2E/DX2 analytically ! ! A49 A(20,21,23) 110.5276 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 110.0782 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -57.1272 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -179.0756 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 57.7484 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 122.8244 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) 0.876 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -122.3 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0005 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 179.9498 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -179.9496 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) -0.0003 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) 177.2909 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) 54.2171 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,19) -62.8128 calculate D2E/DX2 analytically ! ! D14 D(12,2,7,8) -59.0763 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) 177.8499 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,19) 60.82 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 61.0062 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) -62.0676 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,19) -179.0975 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,13) -54.7004 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,17) -176.3719 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,18) 66.938 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,13) 61.971 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,17) -59.7005 calculate D2E/DX2 analytically ! ! D25 D(7,2,16,18) -176.3906 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,13) -178.7877 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,17) 59.5409 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,18) -57.1493 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 57.1262 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) -122.8246 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) 179.0748 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,6) -0.876 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,1) -57.7493 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,6) 122.3 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,7) -54.2161 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,10) -177.2897 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,20) 62.8141 calculate D2E/DX2 analytically ! ! D38 D(11,3,9,7) -177.8492 calculate D2E/DX2 analytically ! ! D39 D(11,3,9,10) 59.0773 calculate D2E/DX2 analytically ! ! D40 D(11,3,9,20) -60.8189 calculate D2E/DX2 analytically ! ! D41 D(13,3,9,7) 62.0684 calculate D2E/DX2 analytically ! ! D42 D(13,3,9,10) -61.0052 calculate D2E/DX2 analytically ! ! D43 D(13,3,9,20) 179.0986 calculate D2E/DX2 analytically ! ! D44 D(4,3,13,14) 176.3724 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,15) -66.9374 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,16) 54.7008 calculate D2E/DX2 analytically ! ! D47 D(9,3,13,14) 59.7007 calculate D2E/DX2 analytically ! ! D48 D(9,3,13,15) 176.3909 calculate D2E/DX2 analytically ! ! D49 D(9,3,13,16) -61.9709 calculate D2E/DX2 analytically ! ! D50 D(11,3,13,14) -59.5405 calculate D2E/DX2 analytically ! ! D51 D(11,3,13,15) 57.1497 calculate D2E/DX2 analytically ! ! D52 D(11,3,13,16) 178.788 calculate D2E/DX2 analytically ! ! D53 D(2,7,9,3) -0.0005 calculate D2E/DX2 analytically ! ! D54 D(2,7,9,10) 121.4953 calculate D2E/DX2 analytically ! ! D55 D(2,7,9,20) -122.4595 calculate D2E/DX2 analytically ! ! D56 D(8,7,9,3) -121.4968 calculate D2E/DX2 analytically ! ! D57 D(8,7,9,10) -0.001 calculate D2E/DX2 analytically ! ! D58 D(8,7,9,20) 116.0442 calculate D2E/DX2 analytically ! ! D59 D(19,7,9,3) 122.4578 calculate D2E/DX2 analytically ! ! D60 D(19,7,9,10) -116.0464 calculate D2E/DX2 analytically ! ! D61 D(19,7,9,20) -0.0012 calculate D2E/DX2 analytically ! ! D62 D(2,7,19,21) 106.8098 calculate D2E/DX2 analytically ! ! D63 D(8,7,19,21) -132.1234 calculate D2E/DX2 analytically ! ! D64 D(9,7,19,21) -12.8617 calculate D2E/DX2 analytically ! ! D65 D(3,9,20,21) -106.8081 calculate D2E/DX2 analytically ! ! D66 D(7,9,20,21) 12.8637 calculate D2E/DX2 analytically ! ! D67 D(10,9,20,21) 132.1253 calculate D2E/DX2 analytically ! ! D68 D(3,13,16,2) -0.0002 calculate D2E/DX2 analytically ! ! D69 D(3,13,16,17) 120.8795 calculate D2E/DX2 analytically ! ! D70 D(3,13,16,18) -120.5734 calculate D2E/DX2 analytically ! ! D71 D(14,13,16,2) -120.8799 calculate D2E/DX2 analytically ! ! D72 D(14,13,16,17) -0.0003 calculate D2E/DX2 analytically ! ! D73 D(14,13,16,18) 118.5469 calculate D2E/DX2 analytically ! ! D74 D(15,13,16,2) 120.573 calculate D2E/DX2 analytically ! ! D75 D(15,13,16,17) -118.5474 calculate D2E/DX2 analytically ! ! D76 D(15,13,16,18) -0.0003 calculate D2E/DX2 analytically ! ! D77 D(7,19,21,20) 21.4761 calculate D2E/DX2 analytically ! ! D78 D(7,19,21,22) 139.4495 calculate D2E/DX2 analytically ! ! D79 D(7,19,21,23) -99.5678 calculate D2E/DX2 analytically ! ! D80 D(9,20,21,19) -21.4769 calculate D2E/DX2 analytically ! ! D81 D(9,20,21,22) -139.4505 calculate D2E/DX2 analytically ! ! D82 D(9,20,21,23) 99.5669 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 -0.628409 0.669766 1.486898 2 6 0 -0.733262 1.294556 0.115100 3 6 0 -0.733272 -1.294553 0.115837 4 6 0 -0.628421 -0.668983 1.487280 5 1 0 -0.558991 1.278410 2.384418 6 1 0 -0.559008 -1.277116 2.385146 7 6 0 0.434904 0.776651 -0.760998 8 1 0 0.339582 1.187269 -1.773836 9 6 0 0.434894 -0.777154 -0.760563 10 1 0 0.339550 -1.188338 -1.773169 11 1 0 -0.714320 -2.387791 0.150216 12 1 0 -0.714304 2.387814 0.148857 13 6 0 -2.039070 -0.778175 -0.557461 14 1 0 -2.103616 -1.169008 -1.580925 15 1 0 -2.903968 -1.169761 -0.013635 16 6 0 -2.039062 0.777803 -0.557907 17 1 0 -2.103601 1.168050 -1.581595 18 1 0 -2.903960 1.169709 -0.014309 19 8 0 1.723208 1.143703 -0.275111 20 8 0 1.723201 -1.143950 -0.274499 21 6 0 2.343364 0.000022 0.277589 22 1 0 3.402609 -0.000061 -0.006805 23 1 0 2.246570 0.000318 1.373065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511022 0.000000 3 C 2.397781 2.589110 0.000000 4 C 1.338749 2.397781 1.511021 0.000000 5 H 1.086650 2.276056 3.434672 2.145231 0.000000 6 H 2.145231 3.434672 2.276056 1.086650 2.555527 7 C 2.488996 1.549318 2.534436 2.876677 3.336650 8 H 3.440524 2.174991 3.298685 3.875252 4.255210 9 C 2.876678 2.534435 1.549320 2.489003 3.886394 10 H 3.875246 3.298674 2.174988 3.440527 4.917087 11 H 3.338077 3.682564 1.093943 2.179317 4.296140 12 H 2.179317 1.093943 3.682564 3.338077 2.500526 13 C 2.875048 2.540411 1.557268 2.486528 3.882632 14 H 3.868962 3.289912 2.184630 3.440946 4.909141 15 H 3.288408 3.286548 2.178131 2.771577 4.152483 16 C 2.486532 1.557269 2.540410 2.875046 3.331440 17 H 3.440949 2.184630 3.289907 3.868958 4.257611 18 H 2.771588 2.178133 3.286550 3.288409 3.356276 19 O 2.976473 2.491840 3.483134 3.452826 3.507088 20 O 3.452848 3.483147 2.491848 2.976505 4.259820 21 C 3.277563 3.341833 3.341823 3.277564 3.807449 22 H 4.350738 4.335472 4.335465 4.350740 4.800698 23 H 2.954085 3.483809 3.483787 2.954078 3.244615 6 7 8 9 10 6 H 0.000000 7 C 3.886392 0.000000 8 H 4.917091 1.097057 0.000000 9 C 3.336658 1.553805 2.212412 0.000000 10 H 4.255217 2.212412 2.375607 1.097057 0.000000 11 H 2.500526 3.487797 4.194490 2.178156 2.499748 12 H 4.296140 2.178155 2.499746 3.487796 4.194479 13 C 3.331435 2.929071 3.316703 2.482287 2.702593 14 H 4.257607 3.301811 3.399776 2.696401 2.450794 15 H 3.356264 3.936387 4.378871 3.443841 3.690083 16 C 3.882630 2.482289 2.702609 2.929065 3.316680 17 H 4.909138 2.696402 2.450810 3.301798 3.399742 18 H 4.152486 3.443843 3.690096 3.936384 4.378850 19 O 4.259793 1.424970 2.040219 2.363283 3.097919 20 O 3.507124 2.363282 3.097903 1.424968 2.040215 21 C 3.807445 2.307387 3.103714 2.307384 3.103721 22 H 4.800698 3.159012 3.730185 3.159012 3.730198 23 H 3.244597 2.905005 3.866321 2.904996 3.866319 11 12 13 14 15 11 H 0.000000 12 H 4.775605 0.000000 13 C 2.201507 3.503909 0.000000 14 H 2.532277 4.192054 1.097449 0.000000 15 H 2.510977 4.180595 1.094137 1.759819 0.000000 16 C 3.503908 2.201507 1.555978 2.200184 2.199386 17 H 4.192049 2.532279 2.200183 2.337057 2.926507 18 H 4.180598 2.510975 2.199387 2.926505 2.339470 19 O 4.312064 2.769300 4.234155 4.658150 5.179888 20 O 2.769302 4.312078 3.790586 4.043750 4.634588 21 C 3.881663 3.881682 4.528645 4.959470 5.384022 22 H 4.761829 4.761842 5.524540 5.844896 6.414137 23 H 3.995659 3.995697 4.764419 5.386789 5.460775 16 17 18 19 20 16 C 0.000000 17 H 1.097449 0.000000 18 H 1.094137 1.759818 0.000000 19 O 3.790585 4.043756 4.634584 0.000000 20 O 4.234157 4.658139 5.179898 2.287653 0.000000 21 C 4.528649 4.959471 5.384030 1.413533 1.413533 22 H 5.524542 5.844894 6.414142 2.049529 2.049525 23 H 4.764428 5.386799 5.460791 2.073095 2.073097 21 22 23 21 C 0.000000 22 H 1.096758 0.000000 23 H 1.099744 1.800130 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 -0.632219 0.669398 1.479891 2 6 0 -0.731381 1.294557 0.107838 3 6 0 -0.731373 -1.294553 0.107878 4 6 0 -0.632221 -0.669351 1.479912 5 1 0 -0.566532 1.277801 2.377854 6 1 0 -0.566531 -1.277725 2.377895 7 6 0 0.440416 0.776895 -0.763543 8 1 0 0.349296 1.187785 -1.776657 9 6 0 0.440417 -0.776910 -0.763526 10 1 0 0.349280 -1.187822 -1.776630 11 1 0 -0.712555 -2.387800 0.142041 12 1 0 -0.712572 2.387805 0.141967 13 6 0 -2.034369 -0.778003 -0.570697 14 1 0 -2.094663 -1.168561 -1.594525 15 1 0 -2.901514 -1.169741 -0.030571 16 6 0 -2.034373 0.777975 -0.570723 17 1 0 -2.094664 1.168496 -1.594565 18 1 0 -2.901522 1.169729 -0.030616 19 8 0 1.726688 1.143825 -0.272213 20 8 0 1.726698 -1.143828 -0.272216 21 6 0 2.344554 0.000001 0.282749 22 1 0 3.404970 0.000002 0.002755 23 1 0 2.243213 0.000001 1.377814 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406886 1.1622957 1.0592389 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.194720734972 1.264978599726 2.796588631277 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -1.194720734972 1.264978599726 2.796588631277 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -1.194720734972 1.264978599726 2.796588631277 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.194720734972 1.264978599726 2.796588631277 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.382110117579 2.446357409193 0.203783768550 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -1.382110117579 2.446357409193 0.203783768550 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -1.382110117579 2.446357409193 0.203783768550 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.382110117579 2.446357409193 0.203783768550 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -1.382095448419 -2.446350710946 0.203860701687 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -1.382095448419 -2.446350710946 0.203860701687 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -1.382095448419 -2.446350710946 0.203860701687 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -1.382095448419 -2.446350710946 0.203860701687 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -1.194725144208 -1.264889605452 2.796628881202 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -1.194725144208 -1.264889605452 2.796628881202 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -1.194725144208 -1.264889605452 2.796628881202 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -1.194725144208 -1.264889605452 2.796628881202 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -1.070590825436 2.414694147405 4.493493722369 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 -1.070590825436 2.414694147405 4.493493722369 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -1.070589212775 -2.414551082718 4.493570313935 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 -1.070589212775 -2.414551082718 4.493570313935 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 0.832265687826 1.468119551781 -1.442887657017 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 22 SP 3 bf 66 - 69 0.832265687826 1.468119551781 -1.442887657017 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 23 SP 1 bf 70 - 73 0.832265687826 1.468119551781 -1.442887657017 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 0.832265687826 1.468119551781 -1.442887657017 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 0.660073458728 2.244588944197 -3.357395655855 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 0.660073458728 2.244588944197 -3.357395655855 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 27 S 6 bf 82 - 82 0.832267269795 -1.468147147468 -1.442855662399 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 28 SP 3 bf 83 - 86 0.832267269795 -1.468147147468 -1.442855662399 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 29 SP 1 bf 87 - 90 0.832267269795 -1.468147147468 -1.442855662399 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 30 D 1 bf 91 - 96 0.832267269795 -1.468147147468 -1.442855662399 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 0.660043692859 -2.244658371604 -3.357343714185 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 0.660043692859 -2.244658371604 -3.357343714185 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -1.346534007088 -4.512288680937 0.268418622759 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 -1.346534007088 -4.512288680937 0.268418622759 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -1.346566818324 4.512297567869 0.268278644814 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 -1.346566818324 4.512297567869 0.268278644814 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 37 S 6 bf 103 - 103 -3.844399743532 -1.470212604825 -1.078460311831 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 38 SP 3 bf 104 - 107 -3.844399743532 -1.470212604825 -1.078460311831 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 39 SP 1 bf 108 - 111 -3.844399743532 -1.470212604825 -1.078460311831 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 40 D 1 bf 112 - 117 -3.844399743532 -1.470212604825 -1.078460311831 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 41 S 3 bf 118 - 118 -3.958339615712 -2.208260301237 -3.013214678597 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 42 S 1 bf 119 - 119 -3.958339615712 -2.208260301237 -3.013214678597 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 43 S 3 bf 120 - 120 -5.483066784170 -2.210490969626 -0.057770127744 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 44 S 1 bf 121 - 121 -5.483066784170 -2.210490969626 -0.057770127744 0.1612777588D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 -3.844406903789 1.470160160927 -1.078510681581 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 46 SP 3 bf 123 - 126 -3.844406903789 1.470160160927 -1.078510681581 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 47 SP 1 bf 127 - 130 -3.844406903789 1.470160160927 -1.078510681581 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 -3.844406903789 1.470160160927 -1.078510681581 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 49 S 3 bf 137 - 137 -3.958341887767 2.208138295320 -3.013291964573 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 50 S 1 bf 138 - 138 -3.958341887767 2.208138295320 -3.013291964573 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 -5.483082369885 2.210467401961 -0.057855049134 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 -5.483082369885 2.210467401961 -0.057855049134 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 3.262967957201 2.161516353679 -0.514408475454 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O19 Shell 54 SP 3 bf 142 - 145 3.262967957201 2.161516353679 -0.514408475454 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O19 Shell 55 SP 1 bf 146 - 149 3.262967957201 2.161516353679 -0.514408475454 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 3.262967957201 2.161516353679 -0.514408475454 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 3.262986206305 -2.161521671465 -0.514414028130 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O20 Shell 58 SP 3 bf 157 - 160 3.262986206305 -2.161521671465 -0.514414028130 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O20 Shell 59 SP 1 bf 161 - 164 3.262986206305 -2.161521671465 -0.514414028130 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 3.262986206305 -2.161521671465 -0.514414028130 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 4.430565455021 0.000001133502 0.534317943892 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C21 Shell 62 SP 3 bf 172 - 175 4.430565455021 0.000001133502 0.534317943892 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C21 Shell 63 SP 1 bf 176 - 179 4.430565455021 0.000001133502 0.534317943892 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 4.430565455021 0.000001133502 0.534317943892 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 6.434460990706 0.000003430516 0.005205515763 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 6.434460990706 0.000003430516 0.005205515763 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 4.239058149940 0.000001442506 2.603690716444 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 4.239058149940 0.000001442506 2.603690716444 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9064451463 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\ex2\hopefully correct\endo product b3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.585709603 A.U. after 1 cycles NFock= 1 Conv=0.56D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 7.50D+01 3.70D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.39D+01 7.78D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.26D-01 5.76D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 3.89D-04 2.18D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 5.61D-07 9.30D-05. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.19D-10 2.61D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.35D-13 8.48D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 2.75D-16 2.49D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 403 with 72 vectors. Isotropic polarizability for W= 0.000000 88.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14800 -19.14800 -10.27034 -10.23773 -10.23754 Alpha occ. eigenvalues -- -10.19232 -10.19229 -10.18888 -10.18870 -10.18219 Alpha occ. eigenvalues -- -10.18134 -1.07900 -0.98864 -0.86326 -0.75195 Alpha occ. eigenvalues -- -0.75089 -0.74210 -0.63941 -0.61384 -0.59422 Alpha occ. eigenvalues -- -0.59284 -0.52868 -0.49917 -0.49711 -0.48278 Alpha occ. eigenvalues -- -0.46344 -0.43817 -0.42541 -0.41012 -0.40008 Alpha occ. eigenvalues -- -0.39243 -0.38053 -0.37714 -0.34871 -0.34494 Alpha occ. eigenvalues -- -0.32557 -0.30906 -0.30232 -0.26194 -0.25765 Alpha occ. eigenvalues -- -0.23218 Alpha virt. eigenvalues -- 0.01747 0.07617 0.09739 0.11676 0.12680 Alpha virt. eigenvalues -- 0.13942 0.14529 0.14550 0.16194 0.16358 Alpha virt. eigenvalues -- 0.16520 0.18413 0.18544 0.19513 0.20679 Alpha virt. eigenvalues -- 0.21161 0.22474 0.22840 0.23840 0.23983 Alpha virt. eigenvalues -- 0.25682 0.28436 0.31690 0.34493 0.41231 Alpha virt. eigenvalues -- 0.41458 0.48269 0.50701 0.52716 0.53560 Alpha virt. eigenvalues -- 0.54080 0.55994 0.56468 0.58144 0.59631 Alpha virt. eigenvalues -- 0.60763 0.61680 0.63709 0.63901 0.65524 Alpha virt. eigenvalues -- 0.68625 0.68655 0.70833 0.73029 0.75259 Alpha virt. eigenvalues -- 0.79419 0.80298 0.81774 0.82567 0.83885 Alpha virt. eigenvalues -- 0.84188 0.85425 0.85602 0.85728 0.87661 Alpha virt. eigenvalues -- 0.88861 0.88950 0.89936 0.91902 0.93155 Alpha virt. eigenvalues -- 0.94839 0.96236 0.96405 0.97722 1.00864 Alpha virt. eigenvalues -- 1.07007 1.10732 1.10840 1.14720 1.17860 Alpha virt. eigenvalues -- 1.19558 1.21593 1.27200 1.28479 1.30088 Alpha virt. eigenvalues -- 1.38527 1.39304 1.47963 1.49597 1.50325 Alpha virt. eigenvalues -- 1.56646 1.61879 1.63617 1.68134 1.70706 Alpha virt. eigenvalues -- 1.70786 1.71253 1.74657 1.74988 1.76173 Alpha virt. eigenvalues -- 1.79894 1.83462 1.85149 1.86530 1.87803 Alpha virt. eigenvalues -- 1.92831 1.95743 1.95929 1.99932 2.01307 Alpha virt. eigenvalues -- 2.02660 2.04321 2.04576 2.05992 2.11050 Alpha virt. eigenvalues -- 2.11796 2.13719 2.21859 2.22234 2.24537 Alpha virt. eigenvalues -- 2.25094 2.28206 2.28517 2.31064 2.36417 Alpha virt. eigenvalues -- 2.41737 2.42058 2.44679 2.45427 2.48378 Alpha virt. eigenvalues -- 2.49438 2.54686 2.58989 2.63036 2.66728 Alpha virt. eigenvalues -- 2.67462 2.69678 2.69986 2.70300 2.74316 Alpha virt. eigenvalues -- 2.81971 2.84354 2.87859 2.88833 2.93728 Alpha virt. eigenvalues -- 2.97039 3.14582 4.02867 4.18226 4.20413 Alpha virt. eigenvalues -- 4.27530 4.29375 4.41846 4.42206 4.56475 Alpha virt. eigenvalues -- 4.57010 4.72382 4.98117 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14800 -19.14800 -10.27034 -10.23773 -10.23754 1 1 C 1S -0.00001 -0.00001 -0.00005 -0.00012 -0.00020 2 2S -0.00001 -0.00006 -0.00010 -0.00028 -0.00057 3 2PX -0.00003 0.00002 -0.00006 -0.00001 0.00003 4 2PY 0.00000 0.00004 0.00003 0.00007 -0.00006 5 2PZ 0.00002 0.00000 0.00000 0.00016 0.00023 6 3S 0.00010 0.00024 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0.00314 180 4XX 0.00001 -0.00033 0.00000 0.00015 0.00035 181 4YY -0.00009 0.00210 0.00161 -0.00055 0.00169 182 4ZZ 0.00001 -0.00022 0.00015 -0.00004 0.00013 183 4XY -0.00005 0.00109 -0.00009 0.00256 0.00141 184 4XZ -0.00001 0.00022 0.00001 0.00095 0.00000 185 4YZ -0.00005 0.00113 0.00133 0.00234 -0.00002 186 22 H 1S 0.00000 -0.00007 -0.00021 -0.00004 0.00002 187 2S 0.00008 -0.00143 -0.00449 -0.00122 0.00065 188 23 H 1S 0.00000 -0.00004 0.00001 -0.00003 -0.00028 189 2S 0.00002 -0.00027 0.00070 -0.00097 -0.00771 161 162 163 164 165 161 3S 0.77606 162 3PX 0.00000 0.22228 163 3PY 0.00000 0.00000 0.27957 164 3PZ 0.00000 0.00000 0.00000 0.36459 165 4XX -0.00132 0.00000 0.00000 0.00000 0.00111 166 4YY -0.01321 0.00000 0.00000 0.00000 -0.00010 167 4ZZ -0.00727 0.00000 0.00000 0.00000 -0.00001 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00085 -0.00030 -0.00315 -0.00034 0.00000 172 2S -0.01462 0.00291 0.03109 0.00342 -0.00011 173 2PX 0.00370 -0.00311 0.01636 0.00150 -0.00013 174 2PY 0.00831 0.00918 0.01948 0.01151 -0.00046 175 2PZ 0.00244 0.00122 0.01318 -0.00497 0.00003 176 3S -0.06155 0.00160 0.02324 0.00061 0.00003 177 3PX -0.00389 -0.00121 0.00681 0.00253 -0.00044 178 3PY -0.00257 0.00444 0.00000 0.00933 -0.00032 179 3PZ -0.00282 0.00269 0.00544 0.00855 -0.00013 180 4XX -0.00186 -0.00104 0.00064 0.00132 0.00004 181 4YY 0.00645 0.00193 -0.00104 0.00255 -0.00013 182 4ZZ -0.00143 0.00084 0.00002 -0.00133 -0.00003 183 4XY 0.00075 0.00046 0.00100 0.00092 0.00000 184 4XZ 0.00009 -0.00004 0.00059 0.00021 0.00000 185 4YZ 0.00093 0.00085 0.00095 0.00104 -0.00004 186 22 H 1S -0.00211 -0.00432 -0.00042 0.00056 0.00013 187 2S -0.00475 -0.01643 -0.00340 0.00293 0.00094 188 23 H 1S -0.00163 0.00051 -0.00043 -0.00665 -0.00001 189 2S -0.00257 0.00347 -0.00319 -0.03076 -0.00029 166 167 168 169 170 166 4YY 0.00279 167 4ZZ -0.00003 0.00070 168 4XY 0.00000 0.00000 0.00149 169 4XZ 0.00000 0.00000 0.00000 0.00051 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00133 171 21 C 1S -0.00017 0.00000 -0.00007 -0.00001 -0.00008 172 2S 0.00283 -0.00001 0.00073 0.00012 0.00085 173 2PX 0.00197 0.00005 0.00002 0.00001 0.00059 174 2PY 0.00172 -0.00002 0.00023 0.00011 0.00083 175 2PZ 0.00158 -0.00003 0.00034 0.00004 0.00008 176 3S 0.00292 0.00055 0.00026 0.00003 0.00027 177 3PX 0.00084 0.00017 0.00013 0.00006 0.00011 178 3PY 0.00007 0.00041 0.00004 -0.00001 0.00005 179 3PZ 0.00072 -0.00017 0.00008 0.00003 0.00028 180 4XX 0.00001 -0.00003 0.00000 0.00000 0.00001 181 4YY -0.00007 -0.00005 0.00010 -0.00004 0.00010 182 4ZZ 0.00001 0.00002 -0.00001 0.00000 0.00001 183 4XY 0.00013 -0.00003 -0.00001 0.00000 0.00012 184 4XZ 0.00014 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00016 0.00000 0.00005 -0.00001 0.00001 186 22 H 1S 0.00000 -0.00001 0.00004 0.00000 0.00000 187 2S -0.00031 -0.00021 -0.00002 -0.00001 0.00001 188 23 H 1S 0.00000 0.00007 0.00000 0.00002 0.00002 189 2S -0.00015 0.00059 0.00001 0.00008 -0.00017 171 172 173 174 175 171 21 C 1S 2.04972 172 2S -0.01420 0.34268 173 2PX 0.00000 0.00000 0.41914 174 2PY 0.00000 0.00000 0.00000 0.29689 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.42928 176 3S -0.02726 0.20711 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.08616 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.04079 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.07951 180 4XX -0.00139 0.00004 0.00000 0.00000 0.00000 181 4YY -0.00104 -0.00730 0.00000 0.00000 0.00000 182 4ZZ -0.00138 -0.00064 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S -0.00188 0.03339 0.09340 0.00000 0.00844 187 2S -0.00118 0.01769 0.05546 0.00000 0.00671 188 23 H 1S -0.00187 0.03259 0.00157 0.00000 0.09857 189 2S -0.00088 0.01357 0.00143 0.00000 0.06143 176 177 178 179 180 176 3S 0.22567 177 3PX 0.00000 0.06214 178 3PY 0.00000 0.00000 0.03024 179 3PZ 0.00000 0.00000 0.00000 0.05861 180 4XX 0.00065 0.00000 0.00000 0.00000 0.00322 181 4YY -0.00792 0.00000 0.00000 0.00000 -0.00038 182 4ZZ 0.00241 0.00000 0.00000 0.00000 -0.00052 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.03715 0.04716 0.00000 0.00160 0.00832 187 2S 0.01807 0.03907 0.00000 0.00171 0.00858 188 23 H 1S 0.04386 0.00030 0.00000 0.04249 -0.00135 189 2S 0.02775 0.00058 0.00000 0.02890 -0.00532 181 182 183 184 185 181 4YY 0.00366 182 4ZZ -0.00056 0.00368 183 4XY 0.00000 0.00000 0.00265 184 4XZ 0.00000 0.00000 0.00000 0.00109 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00284 186 22 H 1S -0.00135 -0.00150 0.00000 0.00128 0.00000 187 2S -0.00219 -0.00524 0.00000 0.00027 0.00000 188 23 H 1S -0.00155 0.00960 0.00000 0.00009 0.00000 189 2S -0.00366 0.01072 0.00000 -0.00001 0.00000 186 187 188 189 186 22 H 1S 0.22445 187 2S 0.11699 0.16893 188 23 H 1S -0.00073 -0.01212 0.22463 189 2S -0.01242 -0.04459 0.12338 0.20222 Gross orbital populations: 1 1 1 C 1S 1.99210 2 2S 0.70555 3 2PX 0.57244 4 2PY 0.76838 5 2PZ 0.71952 6 3S 0.52502 7 3PX 0.42257 8 3PY 0.19649 9 3PZ 0.20268 10 4XX -0.02404 11 4YY 0.00293 12 4ZZ 0.00779 13 4XY 0.00574 14 4XZ 0.00254 15 4YZ 0.01428 16 2 C 1S 1.99291 17 2S 0.68139 18 2PX 0.68370 19 2PY 0.72317 20 2PZ 0.69257 21 3S 0.58887 22 3PX 0.23186 23 3PY 0.29443 24 3PZ 0.23490 25 4XX -0.00571 26 4YY 0.01097 27 4ZZ -0.00379 28 4XY 0.00546 29 4XZ 0.01077 30 4YZ 0.00647 31 3 C 1S 1.99291 32 2S 0.68139 33 2PX 0.68370 34 2PY 0.72317 35 2PZ 0.69257 36 3S 0.58887 37 3PX 0.23186 38 3PY 0.29443 39 3PZ 0.23490 40 4XX -0.00571 41 4YY 0.01097 42 4ZZ -0.00379 43 4XY 0.00546 44 4XZ 0.01077 45 4YZ 0.00647 46 4 C 1S 1.99210 47 2S 0.70555 48 2PX 0.57244 49 2PY 0.76837 50 2PZ 0.71952 51 3S 0.52502 52 3PX 0.42258 53 3PY 0.19649 54 3PZ 0.20269 55 4XX -0.02404 56 4YY 0.00293 57 4ZZ 0.00779 58 4XY 0.00574 59 4XZ 0.00254 60 4YZ 0.01428 61 5 H 1S 0.53063 62 2S 0.33829 63 6 H 1S 0.53063 64 2S 0.33829 65 7 C 1S 1.99261 66 2S 0.69756 67 2PX 0.60435 68 2PY 0.70764 69 2PZ 0.71347 70 3S 0.48199 71 3PX 0.13255 72 3PY 0.23491 73 3PZ 0.25930 74 4XX 0.00637 75 4YY -0.00086 76 4ZZ 0.00668 77 4XY 0.01078 78 4XZ 0.01509 79 4YZ 0.00783 80 8 H 1S 0.53916 81 2S 0.32744 82 9 C 1S 1.99261 83 2S 0.69756 84 2PX 0.60435 85 2PY 0.70764 86 2PZ 0.71347 87 3S 0.48199 88 3PX 0.13255 89 3PY 0.23491 90 3PZ 0.25930 91 4XX 0.00637 92 4YY -0.00086 93 4ZZ 0.00668 94 4XY 0.01078 95 4XZ 0.01509 96 4YZ 0.00783 97 10 H 1S 0.53916 98 2S 0.32744 99 11 H 1S 0.53453 100 2S 0.33361 101 12 H 1S 0.53453 102 2S 0.33361 103 13 C 1S 1.99223 104 2S 0.68010 105 2PX 0.69711 106 2PY 0.68298 107 2PZ 0.71298 108 3S 0.59657 109 3PX 0.29641 110 3PY 0.27492 111 3PZ 0.31778 112 4XX 0.00155 113 4YY -0.00242 114 4ZZ 0.00533 115 4XY 0.00710 116 4XZ 0.00687 117 4YZ 0.00696 118 14 H 1S 0.53121 119 2S 0.33293 120 15 H 1S 0.53091 121 2S 0.32221 122 16 C 1S 1.99223 123 2S 0.68010 124 2PX 0.69711 125 2PY 0.68298 126 2PZ 0.71298 127 3S 0.59657 128 3PX 0.29641 129 3PY 0.27492 130 3PZ 0.31778 131 4XX 0.00155 132 4YY -0.00242 133 4ZZ 0.00533 134 4XY 0.00710 135 4XZ 0.00687 136 4YZ 0.00696 137 17 H 1S 0.53121 138 2S 0.33293 139 18 H 1S 0.53091 140 2S 0.32221 141 19 O 1S 1.99232 142 2S 0.89334 143 2PX 0.87749 144 2PY 0.96182 145 2PZ 1.07858 146 3S 1.01987 147 3PX 0.47568 148 3PY 0.56538 149 3PZ 0.63507 150 4XX 0.00631 151 4YY -0.00268 152 4ZZ -0.01086 153 4XY 0.00775 154 4XZ 0.00335 155 4YZ 0.00529 156 20 O 1S 1.99232 157 2S 0.89334 158 2PX 0.87749 159 2PY 0.96182 160 2PZ 1.07858 161 3S 1.01987 162 3PX 0.47568 163 3PY 0.56538 164 3PZ 0.63507 165 4XX 0.00631 166 4YY -0.00268 167 4ZZ -0.01086 168 4XY 0.00775 169 4XZ 0.00335 170 4YZ 0.00529 171 21 C 1S 1.99195 172 2S 0.70945 173 2PX 0.71839 174 2PY 0.53872 175 2PZ 0.73217 176 3S 0.44131 177 3PX 0.23053 178 3PY 0.10518 179 3PZ 0.24304 180 4XX 0.01302 181 4YY 0.00460 182 4ZZ 0.01385 183 4XY 0.01904 184 4XZ 0.00722 185 4YZ 0.02011 186 22 H 1S 0.54209 187 2S 0.31911 188 23 H 1S 0.54247 189 2S 0.33106 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.941695 0.360505 -0.045469 0.664726 0.367828 -0.047095 2 C 0.360505 5.082382 0.008009 -0.045470 -0.042708 0.005446 3 C -0.045469 0.008009 5.082385 0.360505 0.005446 -0.042708 4 C 0.664726 -0.045470 0.360505 4.941699 -0.047095 0.367828 5 H 0.367828 -0.042708 0.005446 -0.047095 0.592201 -0.006758 6 H -0.047095 0.005446 -0.042708 0.367828 -0.006758 0.592201 7 C -0.026688 0.343219 -0.048107 -0.028431 0.002309 0.000063 8 H 0.005960 -0.064674 0.002838 0.000872 -0.000173 0.000019 9 C -0.028431 -0.048107 0.343218 -0.026687 0.000063 0.002309 10 H 0.000872 0.002838 -0.064674 0.005960 0.000019 -0.000173 11 H 0.006232 0.000148 0.369219 -0.036686 -0.000137 -0.005661 12 H -0.036686 0.369219 0.000148 0.006232 -0.005661 -0.000137 13 C -0.030771 -0.043914 0.327551 -0.029883 -0.000116 0.003026 14 H 0.000968 0.001133 -0.036319 0.005205 0.000018 -0.000170 15 H 0.002201 0.001518 -0.025572 -0.004543 -0.000009 0.000506 16 C -0.029883 0.327553 -0.043914 -0.030770 0.003026 -0.000116 17 H 0.005205 -0.036319 0.001133 0.000968 -0.000170 0.000018 18 H -0.004543 -0.025572 0.001518 0.002201 0.000506 -0.000009 19 O 0.005344 -0.049862 0.000023 -0.000935 0.000132 -0.000027 20 O -0.000935 0.000024 -0.049861 0.005344 -0.000027 0.000132 21 C 0.001171 0.000408 0.000408 0.001171 -0.000082 -0.000082 22 H 0.000368 -0.000444 -0.000444 0.000368 -0.000003 -0.000003 23 H 0.001422 0.002649 0.002649 0.001422 0.000313 0.000313 7 8 9 10 11 12 1 C -0.026688 0.005960 -0.028431 0.000872 0.006232 -0.036686 2 C 0.343219 -0.064674 -0.048107 0.002838 0.000148 0.369219 3 C -0.048107 0.002838 0.343218 -0.064674 0.369219 0.000148 4 C -0.028431 0.000872 -0.026687 0.005960 -0.036686 0.006232 5 H 0.002309 -0.000173 0.000063 0.000019 -0.000137 -0.005661 6 H 0.000063 0.000019 0.002309 -0.000173 -0.005661 -0.000137 7 C 4.892630 0.365725 0.331144 -0.034798 0.005480 -0.037270 8 H 0.365725 0.627301 -0.034798 -0.005568 -0.000193 -0.003932 9 C 0.331144 -0.034798 4.892628 0.365726 -0.037270 0.005480 10 H -0.034798 -0.005568 0.365726 0.627301 -0.003932 -0.000193 11 H 0.005480 -0.000193 -0.037270 -0.003932 0.606830 0.000001 12 H -0.037270 -0.003932 0.005480 -0.000193 0.000001 0.606830 13 C -0.016249 0.000491 -0.033794 0.000160 -0.036562 0.005288 14 H 0.001435 -0.000441 -0.005205 0.006535 -0.001858 -0.000157 15 H 0.000220 0.000020 0.003783 -0.000230 -0.002562 -0.000133 16 C -0.033795 0.000160 -0.016249 0.000491 0.005288 -0.036562 17 H -0.005205 0.006535 0.001435 -0.000441 -0.000157 -0.001858 18 H 0.003783 -0.000230 0.000220 0.000020 -0.000133 -0.002562 19 O 0.246285 -0.041650 -0.036360 0.002296 -0.000065 0.000432 20 O -0.036360 0.002296 0.246287 -0.041650 0.000432 -0.000065 21 C -0.059602 0.006308 -0.059601 0.006309 -0.000365 -0.000365 22 H 0.003252 0.000260 0.003252 0.000260 -0.000004 -0.000004 23 H 0.001236 -0.000527 0.001235 -0.000527 0.000090 0.000090 13 14 15 16 17 18 1 C -0.030771 0.000968 0.002201 -0.029883 0.005205 -0.004543 2 C -0.043914 0.001133 0.001518 0.327553 -0.036319 -0.025572 3 C 0.327551 -0.036319 -0.025572 -0.043914 0.001133 0.001518 4 C -0.029883 0.005205 -0.004543 -0.030770 0.000968 0.002201 5 H -0.000116 0.000018 -0.000009 0.003026 -0.000170 0.000506 6 H 0.003026 -0.000170 0.000506 -0.000116 0.000018 -0.000009 7 C -0.016249 0.001435 0.000220 -0.033795 -0.005205 0.003783 8 H 0.000491 -0.000441 0.000020 0.000160 0.006535 -0.000230 9 C -0.033794 -0.005205 0.003783 -0.016249 0.001435 0.000220 10 H 0.000160 0.006535 -0.000230 0.000491 -0.000441 0.000020 11 H -0.036562 -0.001858 -0.002562 0.005288 -0.000157 -0.000133 12 H 0.005288 -0.000157 -0.000133 -0.036562 -0.001858 -0.002562 13 C 5.111681 0.360620 0.367223 0.351543 -0.032473 -0.030269 14 H 0.360620 0.605968 -0.036783 -0.032473 -0.008683 0.004279 15 H 0.367223 -0.036783 0.583397 -0.030269 0.004279 -0.009863 16 C 0.351543 -0.032473 -0.030269 5.111679 0.360620 0.367223 17 H -0.032473 -0.008683 0.004279 0.360620 0.605968 -0.036783 18 H -0.030269 0.004279 -0.009863 0.367223 -0.036783 0.583397 19 O 0.000215 0.000001 0.000001 0.002811 0.000069 -0.000061 20 O 0.002811 0.000069 -0.000061 0.000215 0.000001 0.000001 21 C -0.000047 -0.000008 0.000002 -0.000047 -0.000008 0.000002 22 H 0.000014 0.000000 0.000000 0.000014 0.000000 0.000000 23 H -0.000086 -0.000003 0.000001 -0.000086 -0.000003 0.000001 19 20 21 22 23 1 C 0.005344 -0.000935 0.001171 0.000368 0.001422 2 C -0.049862 0.000024 0.000408 -0.000444 0.002649 3 C 0.000023 -0.049861 0.000408 -0.000444 0.002649 4 C -0.000935 0.005344 0.001171 0.000368 0.001422 5 H 0.000132 -0.000027 -0.000082 -0.000003 0.000313 6 H -0.000027 0.000132 -0.000082 -0.000003 0.000313 7 C 0.246285 -0.036360 -0.059602 0.003252 0.001236 8 H -0.041650 0.002296 0.006308 0.000260 -0.000527 9 C -0.036360 0.246287 -0.059601 0.003252 0.001235 10 H 0.002296 -0.041650 0.006309 0.000260 -0.000527 11 H -0.000065 0.000432 -0.000365 -0.000004 0.000090 12 H 0.000432 -0.000065 -0.000365 -0.000004 0.000090 13 C 0.000215 0.002811 -0.000047 0.000014 -0.000086 14 H 0.000001 0.000069 -0.000008 0.000000 -0.000003 15 H 0.000001 -0.000061 0.000002 0.000000 0.000001 16 C 0.002811 0.000215 -0.000047 0.000014 -0.000086 17 H 0.000069 0.000001 -0.000008 0.000000 -0.000003 18 H -0.000061 0.000001 0.000002 0.000000 0.000001 19 O 8.247639 -0.048661 0.264797 -0.034085 -0.049626 20 O -0.048661 8.247637 0.264797 -0.034085 -0.049625 21 C 0.264797 0.264797 4.639603 0.364983 0.358832 22 H -0.034085 -0.034085 0.364983 0.627353 -0.069858 23 H -0.049626 -0.049625 0.358832 -0.069858 0.673620 Mulliken charges: 1 1 C -0.113995 2 C -0.147983 3 C -0.147985 4 C -0.113999 5 H 0.131078 6 H 0.131078 7 C 0.129724 8 H 0.133402 9 C 0.129725 10 H 0.133402 11 H 0.131865 12 H 0.131865 13 C -0.276459 14 H 0.135870 15 H 0.146875 16 C -0.276459 17 H 0.135870 18 H 0.146875 19 O -0.508717 20 O -0.508716 21 C 0.211413 22 H 0.138805 23 H 0.126466 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.017082 2 C -0.016118 3 C -0.016119 4 C 0.017078 7 C 0.263126 9 C 0.263126 13 C 0.006286 16 C 0.006286 19 O -0.508717 20 O -0.508716 21 C 0.476685 APT charges: 1 1 C -0.035099 2 C 0.049087 3 C 0.049083 4 C -0.035103 5 H 0.011830 6 H 0.011831 7 C 0.434934 8 H -0.070863 9 C 0.434936 10 H -0.070861 11 H -0.043183 12 H -0.043183 13 C 0.091033 14 H -0.042335 15 H -0.040329 16 C 0.091033 17 H -0.042335 18 H -0.040329 19 O -0.688288 20 O -0.688288 21 C 0.839486 22 H -0.079993 23 H -0.093063 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.023269 2 C 0.005904 3 C 0.005900 4 C -0.023272 7 C 0.364071 9 C 0.364075 13 C 0.008369 16 C 0.008369 19 O -0.688288 20 O -0.688288 21 C 0.666430 Electronic spatial extent (au): = 1343.1052 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6754 Y= 0.0000 Z= 0.0881 Tot= 1.6777 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8810 YY= -66.7229 ZZ= -62.1816 XY= 0.0000 XZ= 1.9487 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9525 YY= -1.7944 ZZ= 2.7469 XY= 0.0000 XZ= 1.9487 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.3697 YYY= 0.0001 ZZZ= -1.2827 XYY= -6.8157 XXY= 0.0001 XXZ= 3.2840 XZZ= 5.0457 YZZ= 0.0000 YYZ= 1.6155 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -894.7047 YYYY= -445.6099 ZZZZ= -349.6680 XXXY= 0.0001 XXXZ= 5.4137 YYYX= -0.0002 YYYZ= 0.0002 ZZZX= -2.3189 ZZZY= 0.0000 XXYY= -250.0536 XXZZ= -222.8160 YYZZ= -128.5711 XXYZ= -0.0001 YYXZ= -0.8283 ZZXY= 0.0001 N-N= 6.749064451463D+02 E-N=-2.515053415695D+03 KE= 4.960199754519D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.148004 29.025979 2 O -19.147999 29.025868 3 O -10.270338 15.888441 4 O -10.237730 15.886682 5 O -10.237544 15.894772 6 O -10.192321 15.894564 7 O -10.192293 15.885560 8 O -10.188883 15.882878 9 O -10.188703 15.889439 10 O -10.182187 15.875087 11 O -10.181336 15.888670 12 O -1.079004 2.271091 13 O -0.988644 2.734629 14 O -0.863257 1.364114 15 O -0.751948 1.611601 16 O -0.750885 1.498669 17 O -0.742103 1.487952 18 O -0.639410 1.697249 19 O -0.613844 1.655557 20 O -0.594222 1.496208 21 O -0.592836 1.385348 22 O -0.528678 1.004352 23 O -0.499175 1.573285 24 O -0.497108 1.188451 25 O -0.482779 1.455074 26 O -0.463443 1.149506 27 O -0.438168 1.470879 28 O -0.425411 1.185420 29 O -0.410118 1.247951 30 O -0.400080 1.349450 31 O -0.392427 1.552681 32 O -0.380534 1.272571 33 O -0.377141 1.418574 34 O -0.348714 1.567189 35 O -0.344939 1.574102 36 O -0.325572 2.237086 37 O -0.309059 1.459704 38 O -0.302317 1.580021 39 O -0.261940 1.612201 40 O -0.257652 2.138162 41 O -0.232181 1.732970 42 V 0.017470 1.384898 43 V 0.076171 0.907067 44 V 0.097385 1.288848 45 V 0.116761 0.925706 46 V 0.126804 1.647532 47 V 0.139418 1.036990 48 V 0.145293 1.227535 49 V 0.145501 1.326050 50 V 0.161939 1.279271 51 V 0.163582 1.437126 52 V 0.165199 1.462193 53 V 0.184129 1.231464 54 V 0.185445 1.244467 55 V 0.195132 1.330529 56 V 0.206792 1.720937 57 V 0.211609 1.642403 58 V 0.224739 1.678901 59 V 0.228396 1.345009 60 V 0.238404 2.262700 61 V 0.239835 1.342935 62 V 0.256816 1.671848 63 V 0.284357 1.908814 64 V 0.316902 2.134025 65 V 0.344926 1.940992 66 V 0.412314 2.084149 67 V 0.414580 2.306829 68 V 0.482693 1.591794 69 V 0.507009 2.120533 70 V 0.527164 1.955141 71 V 0.535600 1.884545 72 V 0.540798 2.627006 73 V 0.559943 2.117044 74 V 0.564685 2.336905 75 V 0.581442 1.864692 76 V 0.596312 2.428205 77 V 0.607634 2.275306 78 V 0.616797 2.488702 79 V 0.637086 2.072865 80 V 0.639006 2.727392 81 V 0.655241 2.555911 82 V 0.686248 2.595890 83 V 0.686550 2.258096 84 V 0.708335 2.306679 85 V 0.730288 2.110506 86 V 0.752589 2.250409 87 V 0.794190 2.417479 88 V 0.802983 2.483145 89 V 0.817738 2.356043 90 V 0.825673 2.815877 91 V 0.838850 2.570422 92 V 0.841881 2.706112 93 V 0.854249 2.520613 94 V 0.856024 2.398261 95 V 0.857284 2.699941 96 V 0.876614 2.743622 97 V 0.888610 2.396603 98 V 0.889500 2.818866 99 V 0.899358 2.612434 100 V 0.919023 2.545508 101 V 0.931547 2.697241 102 V 0.948392 2.792770 103 V 0.962358 2.762709 104 V 0.964047 2.503743 105 V 0.977223 2.597602 106 V 1.008644 2.595914 107 V 1.070068 2.655774 108 V 1.107315 2.604103 109 V 1.108402 2.749568 110 V 1.147202 2.600383 111 V 1.178598 2.470599 112 V 1.195583 2.769844 113 V 1.215934 2.252884 114 V 1.272005 2.385675 115 V 1.284792 2.421365 116 V 1.300879 2.671123 117 V 1.385274 2.960371 118 V 1.393039 2.854087 119 V 1.479627 2.625836 120 V 1.495970 2.645313 121 V 1.503248 2.698774 122 V 1.566463 2.836016 123 V 1.618787 2.806166 124 V 1.636166 2.820498 125 V 1.681341 2.894473 126 V 1.707063 3.007277 127 V 1.707861 2.953002 128 V 1.712531 3.023377 129 V 1.746572 3.099277 130 V 1.749882 3.004562 131 V 1.761732 3.038214 132 V 1.798944 3.075321 133 V 1.834617 3.160422 134 V 1.851492 3.053067 135 V 1.865302 3.147533 136 V 1.878027 3.566524 137 V 1.928309 3.416691 138 V 1.957434 3.268098 139 V 1.959291 3.421997 140 V 1.999322 3.447022 141 V 2.013071 3.952875 142 V 2.026600 3.614266 143 V 2.043206 3.410279 144 V 2.045763 3.629241 145 V 2.059921 3.704476 146 V 2.110502 3.472697 147 V 2.117961 3.452022 148 V 2.137186 3.626196 149 V 2.218585 3.817082 150 V 2.222344 3.630896 151 V 2.245368 3.718422 152 V 2.250941 3.954264 153 V 2.282063 3.635566 154 V 2.285167 3.656085 155 V 2.310644 3.676152 156 V 2.364173 3.797312 157 V 2.417373 3.754907 158 V 2.420580 3.906934 159 V 2.446787 3.920767 160 V 2.454272 3.866001 161 V 2.483783 3.936187 162 V 2.494379 3.967515 163 V 2.546862 4.033786 164 V 2.589886 4.107257 165 V 2.630360 4.334970 166 V 2.667281 4.166691 167 V 2.674616 4.225479 168 V 2.696778 4.184090 169 V 2.699856 4.172213 170 V 2.702998 4.205269 171 V 2.743157 4.380078 172 V 2.819708 4.336333 173 V 2.843540 4.520626 174 V 2.878590 4.677367 175 V 2.888330 4.567131 176 V 2.937283 4.677534 177 V 2.970388 4.504517 178 V 3.145815 5.105372 179 V 4.028669 10.807895 180 V 4.182259 10.211087 181 V 4.204134 10.679782 182 V 4.275298 10.184720 183 V 4.293749 10.399079 184 V 4.418461 10.691713 185 V 4.422059 10.511254 186 V 4.564748 10.565205 187 V 4.570098 10.684282 188 V 4.723815 11.154857 189 V 4.981174 11.893037 Total kinetic energy from orbitals= 4.960199754518D+02 Exact polarizability: 91.661 0.000 87.263 4.524 0.000 85.071 Approx polarizability: 121.205 0.000 141.886 5.895 0.000 125.786 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 --- -5.8814 -0.0009 -0.0006 -0.0005 8.7584 9.6936 Low frequencies --- 82.0112 179.8594 221.6556 Diagonal vibrational polarizability: 11.8389477 3.6652444 7.4615676 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 82.0110 179.8548 221.6552 Red. masses -- 4.7992 2.3097 1.8454 Frc consts -- 0.0190 0.0440 0.0534 IR Inten -- 0.0565 6.1529 0.0037 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.12 -0.03 0.07 0.00 -0.02 -0.03 -0.07 0.02 2 6 -0.06 0.03 -0.07 0.03 0.00 -0.02 0.00 -0.01 0.04 3 6 0.06 0.03 0.07 0.03 0.00 -0.02 0.00 -0.01 -0.04 4 6 0.06 0.12 0.03 0.07 0.00 -0.02 0.03 -0.07 -0.02 5 1 -0.10 0.17 -0.07 0.10 0.00 -0.02 -0.04 -0.09 0.04 6 1 0.10 0.17 0.07 0.10 0.00 -0.02 0.04 -0.09 -0.04 7 6 0.03 0.04 0.05 0.00 0.00 -0.05 0.01 0.04 0.02 8 1 0.18 0.10 0.05 0.00 0.02 -0.04 -0.03 0.06 0.03 9 6 -0.03 0.04 -0.05 0.00 0.00 -0.05 -0.01 0.04 -0.02 10 1 -0.18 0.10 -0.05 0.00 -0.02 -0.04 0.03 0.06 -0.03 11 1 0.12 0.04 0.13 0.03 0.00 -0.02 0.01 -0.01 -0.08 12 1 -0.12 0.04 -0.13 0.03 0.00 -0.02 -0.01 -0.01 0.08 13 6 0.00 -0.07 0.11 -0.01 0.00 0.05 -0.08 0.00 0.13 14 1 -0.10 -0.22 0.17 -0.06 0.00 0.05 -0.38 -0.17 0.22 15 1 0.05 0.00 0.25 0.02 0.00 0.09 0.01 0.19 0.42 16 6 0.00 -0.07 -0.11 -0.01 0.00 0.05 0.08 0.00 -0.13 17 1 0.10 -0.22 -0.17 -0.06 0.00 0.05 0.38 -0.17 -0.22 18 1 -0.05 0.00 -0.25 0.02 0.00 0.09 -0.01 0.19 -0.42 19 8 -0.04 -0.03 0.28 0.02 -0.02 -0.07 0.03 0.02 -0.05 20 8 0.04 -0.03 -0.28 0.02 0.02 -0.07 -0.03 0.02 0.05 21 6 0.00 -0.15 0.00 -0.19 0.00 0.21 0.00 0.03 0.00 22 1 0.00 -0.06 0.00 -0.09 0.00 0.62 0.00 -0.01 0.00 23 1 0.00 -0.40 0.00 -0.64 0.00 0.16 0.00 0.07 0.00 4 5 6 A A A Frequencies -- 223.0770 340.8091 349.4029 Red. masses -- 4.2794 4.5558 2.5006 Frc consts -- 0.1255 0.3118 0.1799 IR Inten -- 5.9124 0.1465 1.0231 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.00 -0.12 -0.04 0.06 0.03 0.12 0.00 0.07 2 6 -0.02 0.00 -0.11 -0.06 0.05 0.04 -0.03 0.00 0.07 3 6 -0.02 0.00 -0.11 0.06 0.05 -0.04 -0.03 0.00 0.07 4 6 0.20 0.00 -0.12 0.04 0.06 -0.03 0.12 0.00 0.07 5 1 0.44 0.00 -0.14 -0.09 0.03 0.05 0.37 0.00 0.05 6 1 0.44 0.00 -0.14 0.09 0.03 -0.05 0.37 0.00 0.05 7 6 0.00 0.00 -0.06 0.06 0.18 0.05 -0.08 0.01 0.04 8 1 0.14 0.01 -0.07 0.05 0.27 0.09 -0.12 0.00 0.04 9 6 0.00 0.00 -0.06 -0.06 0.18 -0.05 -0.08 -0.01 0.04 10 1 0.14 -0.01 -0.07 -0.05 0.27 -0.09 -0.12 0.00 0.04 11 1 -0.02 0.00 -0.12 0.29 0.06 -0.03 -0.04 0.00 0.08 12 1 -0.02 0.00 -0.12 -0.29 0.06 0.03 -0.04 0.00 0.08 13 6 -0.09 0.00 0.04 0.04 -0.16 -0.04 0.09 0.00 -0.13 14 1 -0.21 0.00 0.05 0.16 -0.12 -0.06 0.34 0.00 -0.15 15 1 -0.02 0.00 0.14 0.04 -0.26 -0.12 -0.05 0.00 -0.35 16 6 -0.09 0.00 0.04 -0.04 -0.16 0.04 0.09 0.00 -0.13 17 1 -0.21 0.00 0.05 -0.16 -0.12 0.06 0.34 0.00 -0.15 18 1 -0.02 0.00 0.14 -0.04 -0.26 0.12 -0.05 0.00 -0.35 19 8 -0.10 0.02 0.19 0.21 -0.04 -0.10 -0.07 0.00 -0.01 20 8 -0.10 -0.02 0.20 -0.21 -0.04 0.10 -0.07 0.00 -0.01 21 6 0.01 0.00 0.04 0.00 -0.12 0.00 -0.08 0.00 -0.02 22 1 -0.04 0.00 -0.18 0.00 -0.32 0.00 -0.08 0.00 -0.02 23 1 0.25 0.00 0.06 0.00 -0.02 0.00 -0.07 0.00 -0.02 7 8 9 A A A Frequencies -- 408.3571 482.8090 568.3996 Red. masses -- 4.3969 3.6530 4.1833 Frc consts -- 0.4320 0.5017 0.7963 IR Inten -- 0.3751 1.2703 1.0320 Atom AN X Y Z X Y Z X Y Z 1 6 0.26 -0.03 -0.05 -0.03 0.00 0.00 0.14 0.16 0.14 2 6 0.13 -0.05 -0.05 0.15 0.02 -0.01 -0.03 0.05 0.16 3 6 -0.13 -0.05 0.05 0.15 -0.02 -0.01 0.03 0.05 -0.16 4 6 -0.26 -0.03 0.05 -0.03 0.00 0.00 -0.14 0.16 -0.14 5 1 0.52 0.00 -0.09 -0.49 0.00 0.03 0.29 0.03 0.22 6 1 -0.52 0.00 0.09 -0.49 0.00 0.03 -0.29 0.03 -0.22 7 6 0.08 0.07 -0.05 -0.03 0.00 -0.10 -0.09 -0.04 0.08 8 1 0.15 0.04 -0.06 -0.04 0.04 -0.09 -0.21 0.03 0.12 9 6 -0.08 0.07 0.05 -0.03 0.00 -0.10 0.09 -0.04 -0.08 10 1 -0.15 0.04 0.06 -0.04 -0.04 -0.09 0.21 0.03 -0.12 11 1 -0.01 -0.05 0.04 0.22 -0.01 -0.01 0.06 0.06 0.05 12 1 0.01 -0.05 -0.04 0.22 0.01 -0.01 -0.06 0.06 -0.05 13 6 -0.09 -0.12 -0.01 0.19 -0.01 0.07 -0.04 -0.08 -0.04 14 1 -0.05 -0.12 -0.02 0.14 0.02 0.06 -0.30 -0.09 -0.03 15 1 -0.15 -0.06 -0.06 0.18 0.02 0.08 0.10 -0.07 0.19 16 6 0.09 -0.12 0.01 0.19 0.01 0.07 0.04 -0.08 0.04 17 1 0.05 -0.12 0.02 0.14 -0.02 0.06 0.30 -0.09 0.03 18 1 0.15 -0.06 0.06 0.18 -0.02 0.08 -0.10 -0.07 -0.19 19 8 0.05 0.10 0.06 -0.16 0.01 0.05 -0.10 -0.07 -0.03 20 8 -0.05 0.10 -0.06 -0.16 -0.01 0.05 0.10 -0.07 0.03 21 6 0.00 0.04 0.00 -0.12 0.00 -0.04 0.00 0.00 0.00 22 1 0.00 -0.02 0.00 -0.14 0.00 -0.15 0.00 0.13 0.00 23 1 0.00 0.00 0.00 -0.01 0.00 -0.04 0.00 0.01 0.00 10 11 12 A A A Frequencies -- 641.3394 652.8393 733.9143 Red. masses -- 5.7697 4.1347 1.7528 Frc consts -- 1.3982 1.0383 0.5563 IR Inten -- 1.0191 0.0465 38.7868 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 -0.23 0.16 -0.10 -0.07 0.13 0.00 -0.03 2 6 -0.02 0.30 0.00 -0.15 0.07 -0.03 0.01 0.03 0.01 3 6 -0.02 -0.30 0.00 0.15 0.07 0.03 0.01 -0.03 0.01 4 6 -0.04 -0.01 -0.23 -0.16 -0.10 0.07 0.13 0.00 -0.03 5 1 0.23 -0.22 -0.10 0.38 -0.09 -0.10 -0.66 -0.03 0.05 6 1 0.23 0.22 -0.10 -0.38 -0.09 0.10 -0.66 0.03 0.05 7 6 -0.08 0.05 0.19 -0.06 0.09 -0.06 -0.04 -0.01 0.05 8 1 -0.07 -0.17 0.10 0.00 0.05 -0.08 -0.02 -0.05 0.03 9 6 -0.08 -0.05 0.19 0.06 0.09 0.06 -0.04 0.01 0.05 10 1 -0.07 0.17 0.10 0.00 0.05 0.08 -0.02 0.05 0.03 11 1 -0.06 -0.30 0.04 0.13 0.06 -0.16 0.01 -0.03 0.01 12 1 -0.06 0.30 0.04 -0.13 0.06 0.16 0.01 0.03 0.01 13 6 0.12 -0.04 0.07 0.17 0.08 0.08 -0.07 -0.01 -0.03 14 1 -0.04 0.03 0.05 0.12 -0.02 0.12 0.03 0.01 -0.05 15 1 0.09 0.09 0.11 0.28 -0.01 0.19 -0.09 -0.06 -0.11 16 6 0.12 0.04 0.07 -0.17 0.08 -0.08 -0.07 0.01 -0.03 17 1 -0.04 -0.03 0.05 -0.12 -0.02 -0.12 0.03 -0.01 -0.05 18 1 0.09 -0.09 0.11 -0.28 -0.01 -0.19 -0.09 0.06 -0.11 19 8 0.01 -0.01 -0.03 -0.04 -0.07 -0.03 0.00 -0.06 -0.01 20 8 0.01 0.01 -0.03 0.04 -0.07 0.03 0.00 0.06 -0.01 21 6 0.00 0.00 -0.01 0.00 -0.08 0.00 0.03 0.00 0.03 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 23 1 -0.02 0.00 -0.01 0.00 -0.04 0.00 0.06 0.00 0.03 13 14 15 A A A Frequencies -- 744.3301 791.6752 812.5850 Red. masses -- 7.1269 2.1583 4.8431 Frc consts -- 2.3264 0.7970 1.8841 IR Inten -- 3.8485 4.4203 6.3663 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.00 0.01 0.02 0.00 -0.01 -0.05 -0.04 -0.08 2 6 -0.02 0.05 0.02 0.05 -0.10 -0.05 0.06 0.04 -0.03 3 6 -0.02 -0.05 0.02 0.05 0.10 -0.05 -0.06 0.04 0.03 4 6 0.08 0.00 0.01 0.02 0.00 -0.01 0.05 -0.04 0.08 5 1 -0.36 -0.03 0.06 -0.02 0.07 -0.05 -0.18 0.04 -0.13 6 1 -0.36 0.03 0.06 -0.02 -0.07 -0.05 0.18 0.04 0.13 7 6 0.08 0.14 0.03 -0.02 -0.08 0.15 -0.03 0.20 -0.09 8 1 0.00 0.01 -0.02 -0.11 -0.23 0.09 -0.06 0.23 -0.09 9 6 0.08 -0.14 0.03 -0.02 0.08 0.15 0.03 0.20 0.09 10 1 0.00 -0.01 -0.02 -0.11 0.23 0.09 0.06 0.23 0.09 11 1 -0.13 -0.05 0.08 0.09 0.10 -0.11 0.20 0.05 -0.10 12 1 -0.13 0.05 0.08 0.09 -0.10 -0.11 -0.20 0.05 0.10 13 6 -0.06 0.00 -0.02 0.02 0.02 -0.07 -0.17 -0.05 -0.05 14 1 -0.01 0.01 -0.03 -0.31 -0.24 0.05 -0.06 0.03 -0.09 15 1 -0.08 -0.02 -0.07 0.19 0.20 0.32 -0.29 0.05 -0.18 16 6 -0.06 0.00 -0.02 0.02 -0.02 -0.07 0.17 -0.05 0.05 17 1 -0.01 -0.01 -0.03 -0.31 0.24 0.05 0.06 0.03 0.09 18 1 -0.08 0.02 -0.07 0.19 -0.20 0.32 0.29 0.05 0.18 19 8 0.05 0.40 0.03 -0.02 0.03 -0.02 -0.18 -0.14 -0.04 20 8 0.05 -0.40 0.03 -0.02 -0.03 -0.02 0.18 -0.14 0.04 21 6 -0.15 0.00 -0.13 -0.04 0.00 -0.03 0.00 -0.03 0.00 22 1 -0.12 0.00 0.04 -0.04 0.00 0.00 0.00 0.30 0.00 23 1 -0.40 0.00 -0.18 -0.09 0.00 -0.04 0.00 0.03 0.00 16 17 18 A A A Frequencies -- 834.7073 859.3926 865.8228 Red. masses -- 2.1907 2.7231 2.1319 Frc consts -- 0.8993 1.1850 0.9416 IR Inten -- 0.1417 4.1444 9.1980 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.10 -0.02 -0.04 0.13 0.04 0.00 0.00 2 6 0.03 0.12 0.02 0.06 0.15 0.01 -0.11 -0.03 0.00 3 6 0.03 -0.12 0.02 -0.06 0.15 -0.01 -0.11 0.03 0.00 4 6 0.00 -0.01 0.10 0.02 -0.04 -0.13 0.04 0.00 0.00 5 1 0.04 -0.02 0.12 -0.12 -0.30 0.32 -0.19 0.03 -0.01 6 1 0.04 0.02 0.12 0.12 -0.30 -0.32 -0.19 -0.03 -0.01 7 6 0.00 0.06 -0.07 0.06 -0.01 -0.16 -0.02 0.08 -0.03 8 1 0.05 0.13 -0.05 0.15 -0.23 -0.26 0.02 0.17 0.00 9 6 0.00 -0.06 -0.07 -0.06 -0.01 0.16 -0.02 -0.08 -0.03 10 1 0.05 -0.13 -0.05 -0.15 -0.23 0.26 0.02 -0.17 0.00 11 1 0.08 -0.12 0.11 -0.06 0.15 0.00 -0.45 0.03 0.01 12 1 0.08 0.12 0.11 0.06 0.15 0.00 -0.45 -0.03 0.01 13 6 -0.02 -0.09 -0.11 0.03 -0.05 0.01 0.10 0.13 0.00 14 1 -0.37 -0.35 0.02 0.08 -0.14 0.05 -0.08 -0.06 0.09 15 1 0.04 0.24 0.23 0.09 -0.12 0.06 0.11 0.34 0.17 16 6 -0.02 0.09 -0.11 -0.03 -0.05 -0.01 0.10 -0.13 0.00 17 1 -0.37 0.35 0.02 -0.08 -0.14 -0.05 -0.08 0.06 0.09 18 1 0.04 -0.24 0.23 -0.09 -0.12 -0.06 0.11 -0.34 0.17 19 8 0.00 -0.03 0.01 -0.02 0.01 0.02 0.02 -0.02 0.00 20 8 0.00 0.03 0.01 0.02 0.01 -0.02 0.02 0.02 0.00 21 6 0.00 0.00 0.01 0.00 -0.02 0.00 0.02 0.00 0.02 22 1 0.00 0.00 -0.02 0.00 -0.03 0.00 0.02 0.00 0.00 23 1 0.05 0.00 0.01 0.00 0.01 0.00 0.06 0.00 0.02 19 20 21 A A A Frequencies -- 916.2201 959.8050 971.3701 Red. masses -- 2.3683 2.3706 1.3479 Frc consts -- 1.1714 1.2867 0.7493 IR Inten -- 12.2325 0.0114 0.7732 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.01 0.01 0.04 0.15 -0.11 0.00 0.03 2 6 0.10 0.06 -0.03 -0.02 0.11 -0.13 -0.02 0.00 -0.01 3 6 -0.10 0.06 0.03 -0.02 -0.11 -0.13 0.02 0.00 0.01 4 6 0.01 -0.02 -0.01 0.01 -0.04 0.15 0.11 0.00 -0.03 5 1 0.08 -0.08 0.05 0.00 0.04 0.17 0.69 -0.04 0.00 6 1 -0.08 -0.08 -0.05 0.00 -0.04 0.17 -0.69 -0.04 0.00 7 6 0.00 0.00 0.13 0.02 -0.05 0.02 0.00 0.00 -0.01 8 1 0.00 0.17 0.20 0.11 -0.30 -0.10 0.00 -0.02 -0.02 9 6 0.00 0.00 -0.13 0.02 0.05 0.02 0.00 0.00 0.01 10 1 0.00 0.17 -0.20 0.11 0.30 -0.10 0.00 -0.02 0.02 11 1 -0.26 0.06 0.03 -0.10 -0.12 -0.41 0.06 0.00 0.04 12 1 0.26 0.06 -0.03 -0.10 0.12 -0.41 -0.06 0.00 -0.04 13 6 0.04 -0.02 0.12 0.01 0.07 0.02 -0.02 0.00 0.00 14 1 0.42 -0.12 0.13 -0.06 0.30 -0.07 0.03 0.02 -0.01 15 1 -0.09 -0.10 -0.15 0.00 0.00 -0.06 -0.06 0.02 -0.05 16 6 -0.04 -0.02 -0.12 0.01 -0.07 0.02 0.02 0.00 0.00 17 1 -0.42 -0.12 -0.13 -0.06 -0.30 -0.07 -0.03 0.02 0.01 18 1 0.09 -0.10 0.15 0.00 0.00 -0.06 0.06 0.02 0.05 19 8 -0.02 -0.06 -0.01 -0.01 0.00 -0.01 0.00 0.01 0.00 20 8 0.02 -0.06 0.01 -0.01 0.00 -0.01 0.00 0.01 0.00 21 6 0.00 0.12 0.00 -0.01 0.00 -0.01 0.00 -0.02 0.00 22 1 0.00 0.25 0.00 -0.01 0.00 0.00 0.00 -0.02 0.00 23 1 0.00 0.06 0.00 -0.04 0.00 -0.02 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 997.5432 999.6215 1003.2440 Red. masses -- 3.1320 4.9522 2.1892 Frc consts -- 1.8362 2.9156 1.2982 IR Inten -- 52.1160 9.9720 3.6499 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.06 -0.01 -0.01 -0.02 0.06 0.01 0.13 2 6 0.05 -0.05 -0.02 0.07 -0.01 0.02 -0.09 -0.08 -0.08 3 6 -0.05 -0.05 0.02 0.07 0.01 0.02 0.09 -0.08 0.08 4 6 -0.02 0.02 -0.06 -0.01 0.01 -0.02 -0.06 0.01 -0.13 5 1 -0.08 -0.05 0.11 0.07 -0.04 0.00 -0.10 -0.17 0.26 6 1 0.08 -0.05 -0.11 0.07 0.04 0.00 0.10 -0.17 -0.26 7 6 -0.11 0.05 0.00 0.22 0.13 0.11 0.02 0.02 -0.01 8 1 -0.39 0.01 0.00 0.27 0.19 0.13 0.13 0.05 -0.01 9 6 0.11 0.05 0.00 0.22 -0.13 0.11 -0.02 0.02 0.01 10 1 0.39 0.01 0.00 0.27 -0.19 0.13 -0.13 0.05 0.01 11 1 -0.17 -0.05 0.12 -0.17 0.00 0.14 0.32 -0.07 0.27 12 1 0.17 -0.05 -0.12 -0.17 0.00 0.14 -0.32 -0.07 -0.27 13 6 0.00 0.01 0.08 -0.07 0.07 -0.02 -0.04 0.05 0.05 14 1 0.25 -0.02 0.08 -0.07 0.16 -0.05 0.12 0.14 0.01 15 1 -0.14 0.01 -0.14 0.01 -0.11 -0.01 -0.22 0.14 -0.17 16 6 0.00 0.01 -0.08 -0.07 -0.07 -0.02 0.04 0.05 -0.05 17 1 -0.25 -0.02 -0.08 -0.07 -0.16 -0.05 -0.12 0.14 -0.01 18 1 0.14 0.01 0.14 0.01 0.11 -0.01 0.22 0.14 0.17 19 8 -0.05 0.11 -0.04 -0.05 -0.15 0.01 0.02 -0.04 0.01 20 8 0.05 0.11 0.04 -0.05 0.15 0.01 -0.02 -0.04 -0.01 21 6 0.00 -0.29 0.00 -0.26 0.00 -0.20 0.00 0.07 0.00 22 1 0.00 -0.37 0.00 -0.28 0.00 -0.25 0.00 0.11 0.00 23 1 0.00 -0.16 0.00 -0.18 0.00 -0.19 0.00 0.03 0.00 25 26 27 A A A Frequencies -- 1035.0223 1050.6207 1055.8830 Red. masses -- 3.8594 2.7354 2.4474 Frc consts -- 2.4359 1.7789 1.6076 IR Inten -- 0.7104 7.1475 8.9808 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.09 -0.08 -0.03 0.00 0.01 -0.01 -0.01 -0.05 2 6 -0.10 0.21 -0.05 0.16 0.00 -0.02 0.04 0.05 0.12 3 6 0.10 0.21 0.05 0.16 0.00 -0.02 0.04 -0.05 0.12 4 6 -0.03 -0.09 0.08 -0.03 0.00 0.01 -0.01 0.01 -0.05 5 1 -0.04 -0.18 -0.01 0.13 0.02 -0.02 0.04 -0.26 0.10 6 1 0.04 -0.18 0.01 0.13 -0.02 -0.02 0.04 0.26 0.10 7 6 -0.10 -0.11 0.10 -0.13 0.10 0.02 0.06 -0.11 -0.05 8 1 -0.11 -0.27 0.04 -0.20 0.36 0.13 -0.01 -0.22 -0.09 9 6 0.10 -0.11 -0.10 -0.13 -0.10 0.02 0.06 0.11 -0.05 10 1 0.11 -0.27 -0.04 -0.20 -0.36 0.13 -0.01 0.22 -0.09 11 1 0.26 0.22 0.16 0.14 0.00 -0.06 0.16 -0.04 0.12 12 1 -0.26 0.22 -0.16 0.14 0.00 -0.06 0.16 0.04 0.12 13 6 -0.14 -0.03 -0.01 -0.06 0.13 -0.04 -0.04 0.15 -0.03 14 1 0.05 0.02 -0.04 -0.17 0.37 -0.12 -0.06 0.05 0.02 15 1 -0.25 0.01 -0.15 0.06 -0.07 -0.01 -0.21 0.45 -0.08 16 6 0.14 -0.03 0.01 -0.06 -0.13 -0.04 -0.04 -0.15 -0.03 17 1 -0.05 0.02 0.04 -0.17 -0.37 -0.12 -0.06 -0.05 0.02 18 1 0.25 0.01 0.15 0.06 0.07 -0.01 -0.21 -0.45 -0.08 19 8 0.04 0.04 0.01 0.02 0.02 0.00 -0.02 0.02 0.00 20 8 -0.04 0.04 -0.01 0.02 -0.02 0.00 -0.02 -0.02 0.00 21 6 0.00 -0.02 0.00 0.05 0.00 0.06 0.01 0.00 0.00 22 1 0.00 -0.20 0.00 0.04 0.00 0.00 0.02 0.00 0.05 23 1 0.00 -0.08 0.00 0.13 0.00 0.07 -0.04 0.00 0.00 28 29 30 A A A Frequencies -- 1108.7013 1114.8391 1140.4491 Red. masses -- 6.9740 1.7387 2.7901 Frc consts -- 5.0508 1.2732 2.1381 IR Inten -- 18.0136 0.1832 165.7526 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.03 0.01 0.03 -0.01 0.01 0.00 0.00 2 6 -0.06 0.02 -0.01 -0.03 -0.01 0.11 -0.03 0.00 0.00 3 6 0.06 0.02 0.01 0.03 -0.01 -0.11 -0.03 0.00 0.00 4 6 -0.03 0.00 0.03 -0.01 0.03 0.01 0.01 0.00 0.00 5 1 -0.02 -0.07 0.02 -0.01 0.18 -0.11 -0.02 -0.03 0.02 6 1 0.02 -0.07 -0.02 0.01 0.18 0.11 -0.02 0.03 0.02 7 6 0.37 -0.03 0.19 0.02 -0.03 -0.05 -0.10 -0.05 -0.03 8 1 0.23 -0.23 0.11 0.01 -0.16 -0.09 0.00 0.22 0.08 9 6 -0.37 -0.03 -0.19 -0.02 -0.03 0.05 -0.10 0.05 -0.03 10 1 -0.23 -0.23 -0.11 -0.01 -0.16 0.09 0.00 -0.22 0.08 11 1 0.25 0.02 -0.03 0.17 -0.02 -0.44 0.23 0.00 -0.19 12 1 -0.25 0.02 0.03 -0.17 -0.02 0.44 0.23 0.00 -0.19 13 6 0.01 0.02 0.00 -0.05 0.00 0.11 0.01 0.00 0.01 14 1 0.00 0.05 -0.01 0.26 0.10 0.05 0.03 -0.02 0.02 15 1 0.04 -0.04 0.01 -0.17 -0.13 -0.18 -0.07 0.14 -0.03 16 6 -0.01 0.02 0.00 0.05 0.00 -0.11 0.01 0.00 0.01 17 1 0.00 0.05 0.01 -0.26 0.10 -0.05 0.03 0.02 0.02 18 1 -0.04 -0.04 -0.01 0.17 -0.13 0.18 -0.07 -0.14 -0.03 19 8 -0.18 0.08 -0.11 0.00 0.00 0.02 0.11 -0.05 0.11 20 8 0.18 0.08 0.11 0.00 0.00 -0.02 0.11 0.05 0.11 21 6 0.00 -0.22 0.00 0.00 0.02 0.00 -0.08 0.00 -0.24 22 1 0.00 0.12 0.00 0.00 -0.07 0.00 0.09 0.00 0.34 23 1 0.00 0.30 0.00 0.00 0.05 0.00 -0.56 0.00 -0.27 31 32 33 A A A Frequencies -- 1152.8562 1175.9752 1195.8861 Red. masses -- 1.0374 1.3439 1.7400 Frc consts -- 0.8123 1.0950 1.4661 IR Inten -- 1.5715 14.4158 112.9507 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.01 0.00 -0.01 0.00 -0.01 -0.02 0.00 2 6 0.00 0.02 0.00 0.04 0.00 0.01 0.05 0.00 0.01 3 6 0.00 -0.02 0.00 0.04 0.00 0.01 0.05 0.00 0.01 4 6 0.00 -0.02 0.01 0.00 0.01 0.00 -0.01 0.02 0.00 5 1 -0.02 0.49 -0.31 0.02 -0.10 0.05 0.03 -0.10 0.05 6 1 -0.02 -0.49 -0.31 0.02 0.10 0.05 0.03 0.10 0.05 7 6 -0.01 0.00 0.00 0.00 0.01 -0.01 -0.08 -0.02 -0.04 8 1 0.05 -0.15 -0.07 -0.02 -0.18 -0.09 0.03 -0.36 -0.18 9 6 -0.01 0.00 0.00 0.00 -0.01 -0.01 -0.08 0.02 -0.04 10 1 0.05 0.15 -0.07 -0.02 0.18 -0.09 0.03 0.36 -0.18 11 1 0.07 -0.01 0.30 -0.29 0.00 0.16 -0.30 0.01 0.17 12 1 0.07 0.01 0.30 -0.29 0.00 0.16 -0.30 -0.01 0.17 13 6 0.01 0.01 0.00 -0.01 0.00 -0.02 -0.01 0.01 -0.02 14 1 -0.07 0.13 -0.04 -0.04 0.03 -0.03 0.03 -0.05 0.01 15 1 -0.06 0.09 -0.03 0.16 -0.23 0.08 0.13 -0.19 0.06 16 6 0.01 -0.01 0.00 -0.01 0.00 -0.02 -0.01 -0.01 -0.02 17 1 -0.07 -0.13 -0.04 -0.04 -0.03 -0.03 0.03 0.05 0.01 18 1 -0.06 -0.09 -0.03 0.16 0.23 0.08 0.13 0.19 0.06 19 8 0.01 -0.01 0.01 -0.04 -0.01 0.02 0.09 -0.01 0.03 20 8 0.01 0.01 0.01 -0.04 0.01 0.02 0.09 0.01 0.03 21 6 0.00 0.00 -0.02 0.12 0.00 -0.06 -0.13 0.00 0.00 22 1 0.02 0.00 0.04 0.27 0.00 0.45 -0.22 0.00 -0.32 23 1 -0.05 0.00 -0.02 -0.41 0.00 -0.12 0.27 0.00 0.06 34 35 36 A A A Frequencies -- 1212.2299 1223.0182 1262.4161 Red. masses -- 1.2449 1.0643 1.2673 Frc consts -- 1.0779 0.9379 1.1899 IR Inten -- 2.6955 0.1543 0.1131 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 2 6 -0.07 -0.02 -0.02 0.00 0.00 0.00 -0.07 0.00 0.01 3 6 -0.07 0.02 -0.02 0.00 0.00 0.00 0.07 0.00 -0.01 4 6 0.02 0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.01 5 1 -0.04 -0.22 0.13 0.00 0.01 0.00 0.00 -0.03 0.01 6 1 -0.04 0.22 0.13 0.00 0.01 0.00 0.00 -0.03 -0.01 7 6 0.01 -0.02 0.00 0.00 0.00 0.00 0.02 0.00 -0.03 8 1 0.02 0.02 0.01 0.01 -0.09 -0.03 0.10 0.17 0.03 9 6 0.01 0.02 0.00 0.00 0.00 0.00 -0.02 0.00 0.03 10 1 0.02 -0.02 0.01 -0.01 -0.09 0.03 -0.10 0.17 -0.03 11 1 0.21 0.04 0.30 0.01 0.00 -0.04 -0.42 0.00 0.14 12 1 0.21 -0.04 0.30 -0.01 0.00 0.04 0.42 0.00 -0.14 13 6 0.05 -0.03 -0.01 0.00 0.00 0.00 -0.06 -0.01 0.04 14 1 -0.30 0.40 -0.15 0.00 0.01 0.00 -0.06 0.30 -0.08 15 1 0.10 -0.06 0.05 0.00 -0.01 0.00 0.09 -0.38 0.01 16 6 0.05 0.03 -0.01 0.00 0.00 0.00 0.06 -0.01 -0.04 17 1 -0.30 -0.40 -0.15 0.00 0.01 0.00 0.06 0.30 0.08 18 1 0.10 0.06 0.05 0.00 -0.01 0.00 -0.09 -0.38 -0.01 19 8 0.01 0.00 0.00 0.02 0.02 -0.03 0.00 0.00 -0.01 20 8 0.01 0.00 0.00 -0.02 0.02 0.03 0.00 0.00 0.01 21 6 -0.02 0.00 0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 22 1 -0.03 0.00 -0.04 0.00 0.71 0.00 0.00 0.02 0.00 23 1 0.03 0.00 0.01 0.00 -0.68 0.00 0.00 -0.01 0.00 37 38 39 A A A Frequencies -- 1271.8315 1284.1750 1326.5219 Red. masses -- 1.6789 1.3367 1.3868 Frc consts -- 1.6000 1.2988 1.4377 IR Inten -- 1.6237 0.8272 0.3985 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 -0.02 -0.01 -0.01 -0.02 0.00 0.00 -0.02 2 6 -0.03 0.05 0.10 0.09 0.01 0.02 0.00 0.01 0.04 3 6 -0.03 -0.05 0.10 -0.09 0.01 -0.02 0.00 0.01 -0.04 4 6 0.01 -0.04 -0.02 0.01 -0.01 0.02 0.00 0.00 0.02 5 1 -0.04 0.20 -0.13 0.00 -0.02 -0.02 0.00 -0.03 -0.01 6 1 -0.04 -0.20 -0.13 0.00 -0.02 0.02 0.00 -0.03 0.01 7 6 0.04 -0.10 -0.03 -0.01 0.00 0.00 0.03 -0.08 -0.07 8 1 -0.19 0.24 0.13 -0.11 -0.03 0.00 -0.01 0.56 0.20 9 6 0.04 0.10 -0.03 0.01 0.00 0.00 -0.03 -0.08 0.07 10 1 -0.19 -0.24 0.13 0.11 -0.03 0.00 0.01 0.56 -0.20 11 1 -0.14 -0.06 -0.22 0.38 0.02 0.26 0.20 0.02 0.13 12 1 -0.14 0.06 -0.22 -0.38 0.02 -0.26 -0.20 0.02 -0.13 13 6 0.01 0.01 -0.04 0.04 -0.01 0.06 -0.01 0.03 -0.01 14 1 -0.15 0.10 -0.06 -0.17 0.42 -0.09 0.13 -0.18 0.06 15 1 0.27 -0.32 0.14 0.11 -0.19 0.02 0.01 0.01 0.01 16 6 0.01 -0.01 -0.04 -0.04 -0.01 -0.06 0.01 0.03 0.01 17 1 -0.15 -0.10 -0.06 0.17 0.42 0.09 -0.13 -0.18 -0.06 18 1 0.27 0.32 0.14 -0.11 -0.19 -0.02 -0.01 0.01 -0.01 19 8 0.00 0.01 0.00 0.00 0.00 0.01 -0.01 0.02 -0.01 20 8 0.00 -0.01 0.00 0.00 0.00 -0.01 0.01 0.02 0.01 21 6 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 22 1 -0.05 0.00 -0.07 0.00 0.00 0.00 0.00 -0.04 0.00 23 1 0.04 0.00 0.01 0.00 0.00 0.00 0.00 -0.20 0.00 40 41 42 A A A Frequencies -- 1344.2457 1357.9303 1359.2490 Red. masses -- 1.3238 1.2299 1.4596 Frc consts -- 1.4094 1.3362 1.5888 IR Inten -- 0.2700 2.5664 0.3597 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.04 0.00 0.00 0.01 0.00 0.03 0.02 2 6 0.01 -0.01 0.02 -0.03 0.02 0.00 0.04 -0.01 -0.10 3 6 -0.01 -0.01 -0.02 -0.03 -0.02 0.00 -0.04 -0.01 0.10 4 6 0.00 -0.04 -0.04 0.00 0.00 0.01 0.00 0.03 -0.02 5 1 -0.01 0.26 -0.17 0.00 0.00 0.01 0.00 -0.09 0.10 6 1 0.01 0.26 0.17 0.00 0.00 0.01 0.00 -0.09 -0.10 7 6 0.01 0.03 0.01 -0.04 -0.03 0.01 -0.05 -0.02 0.03 8 1 -0.10 -0.16 -0.06 0.52 0.11 0.03 0.24 0.09 0.05 9 6 -0.01 0.03 -0.01 -0.04 0.03 0.01 0.05 -0.02 -0.03 10 1 0.10 -0.16 0.06 0.52 -0.11 0.03 -0.24 0.09 -0.05 11 1 0.09 0.00 0.26 0.22 -0.01 0.13 0.19 -0.03 -0.42 12 1 -0.09 0.00 -0.26 0.22 0.01 0.13 -0.19 -0.03 0.42 13 6 -0.06 0.07 -0.03 -0.02 0.07 -0.01 -0.04 0.04 -0.02 14 1 0.20 -0.27 0.09 0.15 -0.16 0.07 -0.01 0.00 0.00 15 1 0.20 -0.31 0.11 0.19 -0.20 0.12 0.20 -0.32 0.11 16 6 0.06 0.07 0.03 -0.02 -0.07 -0.01 0.04 0.04 0.02 17 1 -0.20 -0.27 -0.09 0.15 0.16 0.07 0.01 0.00 0.00 18 1 -0.20 -0.31 -0.11 0.19 0.20 0.12 -0.20 -0.33 -0.11 19 8 0.01 -0.01 0.01 -0.01 0.02 -0.02 -0.01 0.01 -0.02 20 8 -0.01 -0.01 -0.01 -0.01 -0.02 -0.02 0.01 0.01 0.02 21 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.06 0.00 0.02 0.00 0.02 0.00 -0.16 0.00 23 1 0.00 0.09 0.00 0.00 0.00 0.00 0.00 -0.11 0.00 43 44 45 A A A Frequencies -- 1369.1242 1377.1703 1416.8267 Red. masses -- 1.2694 1.4328 1.4796 Frc consts -- 1.4020 1.6011 1.7499 IR Inten -- 0.0054 2.1173 1.6948 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.06 0.00 0.01 0.00 0.00 0.01 -0.02 2 6 0.01 0.02 0.02 -0.06 0.00 0.02 0.01 -0.04 0.11 3 6 -0.01 0.02 -0.02 -0.06 0.00 0.02 0.01 0.04 0.11 4 6 0.00 -0.04 -0.06 0.00 -0.01 0.00 0.00 -0.01 -0.02 5 1 -0.02 0.31 -0.19 -0.01 0.02 -0.01 0.00 0.02 -0.04 6 1 0.02 0.31 0.19 -0.01 -0.02 -0.01 0.00 -0.02 -0.04 7 6 -0.05 0.00 0.02 0.03 0.10 -0.01 -0.04 0.06 0.00 8 1 0.53 0.02 -0.02 -0.31 -0.29 -0.16 0.42 -0.18 -0.13 9 6 0.05 0.00 -0.02 0.03 -0.10 -0.01 -0.04 -0.06 0.00 10 1 -0.53 0.02 0.02 -0.31 0.29 -0.16 0.42 0.18 -0.13 11 1 -0.01 0.02 0.13 0.41 0.00 -0.13 0.01 0.03 -0.41 12 1 0.01 0.02 -0.13 0.41 0.00 -0.13 0.01 -0.03 -0.41 13 6 0.02 -0.02 0.01 -0.01 0.05 -0.01 0.02 -0.05 -0.01 14 1 -0.04 0.05 -0.01 0.08 -0.10 0.05 -0.16 0.20 -0.09 15 1 -0.07 0.11 -0.05 0.17 -0.18 0.09 -0.03 0.07 0.01 16 6 -0.02 -0.02 -0.01 -0.01 -0.05 -0.01 0.02 0.05 -0.01 17 1 0.04 0.05 0.01 0.08 0.10 0.05 -0.16 -0.20 -0.09 18 1 0.07 0.11 0.05 0.17 0.18 0.09 -0.03 -0.07 0.01 19 8 -0.03 0.02 -0.03 0.01 -0.02 0.02 -0.01 0.00 -0.01 20 8 0.03 0.02 0.03 0.01 0.02 0.02 -0.01 0.00 -0.01 21 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 22 1 0.00 -0.20 0.00 0.01 0.00 0.01 0.03 0.00 0.05 23 1 0.00 -0.17 0.00 0.00 0.00 0.00 0.02 0.00 0.00 46 47 48 A A A Frequencies -- 1429.9339 1457.1121 1517.7678 Red. masses -- 1.6319 1.2830 1.0785 Frc consts -- 1.9660 1.6049 1.4638 IR Inten -- 0.5457 10.9668 0.4948 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 0.11 0.00 0.00 0.00 0.00 0.00 0.01 2 6 -0.01 0.04 -0.09 -0.01 0.00 -0.01 -0.01 0.01 -0.01 3 6 0.01 0.04 0.09 0.01 0.00 0.01 0.01 0.01 0.01 4 6 -0.01 -0.05 -0.11 0.00 0.00 0.00 0.00 0.00 -0.01 5 1 -0.01 0.39 -0.18 0.00 0.02 -0.01 0.00 0.03 -0.01 6 1 0.01 0.39 0.18 0.00 0.02 0.01 0.00 0.03 0.01 7 6 0.04 -0.04 -0.01 0.05 0.02 0.01 0.01 0.00 0.00 8 1 -0.35 0.18 0.10 -0.21 -0.08 -0.01 -0.04 0.01 0.01 9 6 -0.04 -0.04 0.01 -0.05 0.02 -0.01 -0.01 0.00 0.00 10 1 0.35 0.18 -0.10 0.21 -0.08 0.01 0.04 0.01 -0.01 11 1 0.00 0.04 -0.23 -0.04 0.00 0.01 -0.01 0.01 -0.01 12 1 0.00 0.04 0.23 0.04 0.00 -0.01 0.01 0.01 0.01 13 6 0.01 -0.03 0.00 0.00 0.00 0.00 0.04 0.04 0.02 14 1 -0.08 0.19 -0.07 0.01 0.02 -0.01 -0.42 -0.24 0.13 15 1 -0.01 0.07 0.04 0.02 0.00 0.03 -0.13 -0.24 -0.41 16 6 -0.01 -0.03 0.00 0.00 0.00 0.00 -0.04 0.04 -0.02 17 1 0.08 0.19 0.07 -0.01 0.02 0.01 0.42 -0.24 -0.13 18 1 0.01 0.07 -0.04 -0.02 0.00 -0.03 0.13 -0.24 0.41 19 8 0.01 0.00 0.01 -0.03 -0.01 -0.02 0.00 0.00 0.00 20 8 -0.01 0.00 -0.01 0.03 -0.01 0.02 0.00 0.00 0.00 21 6 0.00 -0.01 0.00 0.00 0.12 0.00 0.00 0.00 0.00 22 1 0.00 0.13 0.00 0.00 -0.60 0.00 0.00 -0.01 0.00 23 1 0.00 0.11 0.00 0.00 -0.71 0.00 0.00 -0.02 0.00 49 50 51 A A A Frequencies -- 1536.8579 1580.6857 1693.7276 Red. masses -- 1.0948 1.0964 5.6934 Frc consts -- 1.5235 1.6140 9.6230 IR Inten -- 3.5013 4.5879 1.2299 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.45 -0.05 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 4 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.45 -0.05 5 1 0.00 0.00 0.01 0.00 0.00 0.00 0.03 -0.12 0.41 6 1 0.00 0.00 0.01 0.00 0.00 0.00 0.03 0.12 0.41 7 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.01 0.00 8 1 -0.03 0.01 0.00 0.02 -0.01 -0.01 0.05 -0.02 -0.01 9 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.01 0.00 10 1 -0.03 -0.01 0.00 0.02 0.01 -0.01 0.05 0.02 -0.01 11 1 -0.02 -0.01 0.01 0.00 0.00 -0.01 0.02 0.07 0.28 12 1 -0.02 0.01 0.01 0.00 0.00 -0.01 0.02 -0.07 0.28 13 6 -0.04 -0.04 -0.02 0.00 0.00 0.00 0.01 -0.01 0.00 14 1 0.42 0.24 -0.14 -0.01 0.00 0.00 -0.07 0.00 0.01 15 1 0.12 0.24 0.41 0.00 0.00 0.00 -0.03 0.00 -0.06 16 6 -0.04 0.04 -0.02 0.00 0.00 0.00 0.01 0.01 0.00 17 1 0.42 -0.24 -0.14 -0.01 0.00 0.00 -0.07 0.00 0.01 18 1 0.12 -0.24 0.41 0.00 0.00 0.00 -0.03 0.00 -0.06 19 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.07 0.00 0.05 0.00 0.00 0.00 22 1 0.00 0.00 -0.01 -0.16 0.00 -0.69 0.01 0.00 0.05 23 1 -0.01 0.00 0.00 -0.70 0.00 -0.05 0.04 0.00 0.00 52 53 54 A A A Frequencies -- 3017.0868 3042.4279 3046.0011 Red. masses -- 1.0618 1.0765 1.0772 Frc consts -- 5.6946 5.8711 5.8887 IR Inten -- 105.7863 1.1426 32.8134 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 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.02 -0.04 0.00 0.02 -0.04 8 1 0.00 -0.01 0.04 0.04 -0.18 0.44 0.03 -0.19 0.47 9 6 0.00 0.00 0.00 0.00 0.02 0.04 0.00 0.02 0.04 10 1 0.00 0.01 0.04 -0.04 -0.18 -0.44 -0.03 -0.19 -0.47 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.00 13 6 0.00 0.00 0.00 -0.01 -0.02 -0.03 0.01 0.02 0.03 14 1 0.00 0.00 0.00 0.02 0.17 0.46 -0.02 -0.15 -0.42 15 1 0.00 0.00 0.00 0.13 0.06 -0.10 -0.14 -0.06 0.10 16 6 0.00 0.00 0.00 0.01 -0.02 0.03 -0.01 0.02 -0.03 17 1 0.00 0.00 0.00 -0.02 0.17 -0.46 0.02 -0.15 0.42 18 1 0.00 0.00 0.00 -0.13 0.06 0.10 0.14 -0.06 -0.10 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 -0.02 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.33 0.00 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.12 0.00 0.92 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3055.9036 3061.7865 3075.8348 Red. masses -- 1.0734 1.0793 1.1053 Frc consts -- 5.9061 5.9611 6.1611 IR Inten -- 6.0165 102.5493 88.4855 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 -0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 -0.01 0.03 0.00 0.02 -0.04 0.00 0.00 -0.01 8 1 -0.03 0.16 -0.37 0.04 -0.21 0.50 0.01 -0.05 0.12 9 6 0.00 0.01 0.03 0.00 -0.02 -0.04 0.00 0.00 -0.01 10 1 -0.03 -0.16 -0.37 0.04 0.21 0.50 0.01 0.05 0.12 11 1 0.00 -0.02 0.00 0.00 -0.14 0.00 0.00 -0.05 0.00 12 1 0.00 0.02 0.00 0.00 0.14 0.00 0.00 0.05 0.00 13 6 -0.02 -0.02 -0.03 -0.01 -0.02 -0.02 0.00 0.00 0.00 14 1 0.02 0.18 0.49 0.01 0.12 0.33 0.00 0.01 0.02 15 1 0.18 0.07 -0.12 0.15 0.06 -0.10 0.02 0.01 -0.01 16 6 -0.02 0.02 -0.03 -0.01 0.02 -0.02 0.00 0.00 0.00 17 1 0.02 -0.18 0.49 0.01 -0.12 0.33 0.00 -0.01 0.02 18 1 0.18 -0.07 -0.12 0.15 -0.06 -0.10 0.02 -0.01 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 -0.01 -0.01 0.00 0.01 0.08 0.00 -0.05 22 1 -0.06 0.00 0.02 0.16 0.00 -0.04 -0.89 0.00 0.25 23 1 0.00 0.00 0.05 0.01 0.00 -0.10 -0.02 0.00 0.31 58 59 60 A A A Frequencies -- 3093.4868 3098.4042 3100.0000 Red. masses -- 1.0977 1.0875 1.0885 Frc consts -- 6.1893 6.1509 6.1629 IR Inten -- 3.4412 68.4056 10.5905 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 -0.03 0.00 0.00 -0.05 0.00 0.00 0.06 0.00 3 6 0.00 -0.03 0.00 0.00 -0.05 0.00 0.00 -0.06 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 -0.01 -0.02 0.00 -0.03 -0.04 0.00 0.03 0.03 6 1 0.00 -0.01 0.02 0.00 -0.03 0.04 0.00 -0.03 0.03 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 8 1 0.00 0.01 -0.03 0.00 0.02 -0.05 0.00 -0.04 0.10 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 10 1 0.00 0.01 0.03 0.00 0.02 0.05 0.00 0.04 0.10 11 1 0.00 0.30 -0.01 -0.01 0.63 -0.02 -0.01 0.68 -0.02 12 1 0.00 0.30 0.01 0.01 0.63 0.02 -0.01 -0.68 -0.02 13 6 0.04 0.01 -0.04 -0.02 -0.01 0.02 0.00 0.00 -0.01 14 1 0.02 0.08 0.22 0.00 -0.02 -0.05 0.01 0.04 0.12 15 1 -0.47 -0.21 0.30 0.24 0.10 -0.15 -0.03 -0.01 0.02 16 6 -0.04 0.01 0.04 0.02 -0.01 -0.02 0.00 0.00 -0.01 17 1 -0.02 0.08 -0.22 0.00 -0.02 0.05 0.01 -0.04 0.12 18 1 0.47 -0.21 -0.30 -0.24 0.10 0.15 -0.03 0.01 0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.01 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 61 62 63 A A A Frequencies -- 3113.2445 3185.5556 3207.7017 Red. masses -- 1.1002 1.0858 1.1018 Frc consts -- 6.2830 6.4917 6.6795 IR Inten -- 45.5167 7.6402 26.1227 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.03 -0.05 0.00 -0.04 -0.05 2 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 -0.03 0.05 0.00 0.04 -0.05 5 1 0.00 0.01 0.01 0.04 0.39 0.58 0.04 0.40 0.58 6 1 0.00 -0.01 0.01 -0.04 0.39 -0.58 0.04 -0.40 0.58 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.09 0.00 0.00 0.05 0.00 0.00 -0.04 0.00 12 1 0.00 -0.09 0.00 0.00 0.05 0.00 0.00 0.04 0.00 13 6 -0.04 -0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.02 -0.10 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.51 0.23 -0.32 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.04 0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.02 0.10 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.51 -0.23 -0.32 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 884.378531552.738441703.80936 X 0.99968 0.00000 0.02522 Y 0.00000 1.00000 0.00000 Z -0.02522 0.00000 0.99968 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09794 0.05578 0.05084 Rotational constants (GHZ): 2.04069 1.16230 1.05924 Zero-point vibrational energy 525096.5 (Joules/Mol) 125.50107 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 118.00 258.77 318.91 320.96 490.35 (Kelvin) 502.71 587.53 694.65 817.80 922.74 939.29 1055.94 1070.92 1139.04 1169.13 1200.96 1236.47 1245.72 1318.23 1380.94 1397.58 1435.24 1438.23 1443.44 1489.16 1511.61 1519.18 1595.17 1604.00 1640.85 1658.70 1691.96 1720.61 1744.13 1759.65 1816.33 1829.88 1847.64 1908.57 1934.07 1953.76 1955.65 1969.86 1981.44 2038.50 2057.35 2096.46 2183.73 2211.19 2274.25 2436.89 4340.91 4377.37 4382.51 4396.76 4405.22 4425.43 4450.83 4457.91 4460.20 4479.26 4583.30 4615.16 Zero-point correction= 0.199999 (Hartree/Particle) Thermal correction to Energy= 0.208132 Thermal correction to Enthalpy= 0.209076 Thermal correction to Gibbs Free Energy= 0.167018 Sum of electronic and zero-point Energies= -500.385711 Sum of electronic and thermal Energies= -500.377578 Sum of electronic and thermal Enthalpies= -500.376634 Sum of electronic and thermal Free Energies= -500.418692 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.605 33.798 88.518 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.238 Vibrational 128.827 27.837 18.313 Vibration 1 0.600 1.961 3.842 Vibration 2 0.629 1.867 2.330 Vibration 3 0.648 1.808 1.946 Vibration 4 0.649 1.806 1.934 Vibration 5 0.720 1.594 1.208 Vibration 6 0.727 1.576 1.169 Vibration 7 0.773 1.452 0.932 Vibration 8 0.839 1.288 0.703 Vibration 9 0.924 1.100 0.507 Q Log10(Q) Ln(Q) Total Bot 0.150381D-76 -76.822806 -176.891047 Total V=0 0.147913D+16 15.170008 34.930233 Vib (Bot) 0.372555D-90 -90.428810 -208.220030 Vib (Bot) 1 0.251038D+01 0.399739 0.920433 Vib (Bot) 2 0.111679D+01 0.047973 0.110463 Vib (Bot) 3 0.891773D+00 -0.049746 -0.114544 Vib (Bot) 4 0.885556D+00 -0.052784 -0.121540 Vib (Bot) 5 0.544557D+00 -0.263957 -0.607782 Vib (Bot) 6 0.528247D+00 -0.277163 -0.638191 Vib (Bot) 7 0.433786D+00 -0.362725 -0.835205 Vib (Bot) 8 0.345568D+00 -0.461467 -1.062566 Vib (Bot) 9 0.271198D+00 -0.566714 -1.304907 Vib (V=0) 0.366440D+02 1.564003 3.601250 Vib (V=0) 1 0.305969D+01 0.485677 1.118313 Vib (V=0) 2 0.172361D+01 0.236440 0.544423 Vib (V=0) 3 0.152238D+01 0.182523 0.420274 Vib (V=0) 4 0.151696D+01 0.180974 0.416709 Vib (V=0) 5 0.123929D+01 0.093171 0.214535 Vib (V=0) 6 0.122735D+01 0.088970 0.204861 Vib (V=0) 7 0.116194D+01 0.065185 0.150095 Vib (V=0) 8 0.110780D+01 0.044460 0.102373 Vib (V=0) 9 0.106881D+01 0.028902 0.066549 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.547552D+06 5.738425 13.213212 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000024 -0.000043353 0.000021241 2 6 0.000002681 0.000024237 -0.000058292 3 6 0.000002790 -0.000024450 -0.000058667 4 6 0.000002291 0.000043600 0.000021261 5 1 0.000001185 0.000010944 0.000005397 6 1 0.000001100 -0.000011053 0.000005470 7 6 -0.000055691 -0.000081583 -0.000014627 8 1 -0.000008636 -0.000006895 0.000005115 9 6 -0.000056729 0.000081575 -0.000015145 10 1 -0.000008693 0.000006957 0.000005102 11 1 0.000002316 0.000015062 0.000005257 12 1 0.000002409 -0.000015113 0.000005211 13 6 -0.000011823 -0.000031997 0.000010975 14 1 0.000003151 0.000002692 0.000004492 15 1 0.000009976 0.000003076 -0.000003552 16 6 -0.000011361 0.000032126 0.000010922 17 1 0.000003175 -0.000002594 0.000004542 18 1 0.000010042 -0.000003146 -0.000003482 19 8 0.000044887 -0.000012336 0.000043350 20 8 0.000044962 0.000012356 0.000044380 21 6 -0.000003920 -0.000000217 -0.000061039 22 1 0.000015999 0.000000228 0.000024687 23 1 0.000009912 -0.000000116 -0.000002596 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081583 RMS 0.000026841 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000066548 RMS 0.000011615 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 --- 0.00161 0.00354 0.00463 0.01043 0.01355 Eigenvalues --- 0.01947 0.02189 0.02607 0.02745 0.03355 Eigenvalues --- 0.03885 0.04075 0.04079 0.04212 0.04365 Eigenvalues --- 0.04564 0.04954 0.05620 0.06003 0.06334 Eigenvalues --- 0.06823 0.06829 0.07810 0.08035 0.08549 Eigenvalues --- 0.08626 0.08783 0.09606 0.09856 0.10490 Eigenvalues --- 0.10781 0.11099 0.11203 0.11524 0.12400 Eigenvalues --- 0.17089 0.17400 0.19644 0.20341 0.22136 Eigenvalues --- 0.22976 0.24103 0.24615 0.24667 0.27060 Eigenvalues --- 0.27549 0.29844 0.30186 0.31517 0.32399 Eigenvalues --- 0.32905 0.32976 0.33282 0.33620 0.33934 Eigenvalues --- 0.34005 0.34076 0.34309 0.35093 0.35993 Eigenvalues --- 0.36087 0.40009 0.53273 Angle between quadratic step and forces= 64.42 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00014707 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85542 0.00003 0.00000 0.00014 0.00014 2.85556 R2 2.52987 -0.00003 0.00000 -0.00005 -0.00005 2.52982 R3 2.05347 0.00001 0.00000 0.00003 0.00003 2.05350 R4 2.92779 -0.00001 0.00000 -0.00010 -0.00010 2.92769 R5 2.06725 -0.00001 0.00000 -0.00005 -0.00005 2.06721 R6 2.94281 -0.00001 0.00000 -0.00005 -0.00005 2.94276 R7 2.85542 0.00003 0.00000 0.00014 0.00014 2.85556 R8 2.92779 -0.00001 0.00000 -0.00010 -0.00010 2.92769 R9 2.06725 -0.00001 0.00000 -0.00005 -0.00005 2.06721 R10 2.94281 -0.00001 0.00000 -0.00005 -0.00005 2.94276 R11 2.05347 0.00001 0.00000 0.00003 0.00003 2.05350 R12 2.07314 -0.00001 0.00000 -0.00002 -0.00002 2.07312 R13 2.93627 -0.00007 0.00000 -0.00040 -0.00040 2.93587 R14 2.69280 0.00006 0.00000 0.00021 0.00021 2.69301 R15 2.07314 -0.00001 0.00000 -0.00002 -0.00002 2.07312 R16 2.69280 0.00006 0.00000 0.00021 0.00021 2.69301 R17 2.07388 0.00000 0.00000 -0.00001 -0.00001 2.07387 R18 2.06762 -0.00001 0.00000 -0.00004 -0.00004 2.06758 R19 2.94037 0.00002 0.00000 0.00012 0.00012 2.94050 R20 2.07388 0.00000 0.00000 -0.00001 -0.00001 2.07387 R21 2.06762 -0.00001 0.00000 -0.00004 -0.00004 2.06758 R22 2.67119 -0.00002 0.00000 -0.00009 -0.00009 2.67110 R23 2.67119 -0.00002 0.00000 -0.00009 -0.00009 2.67110 R24 2.07257 0.00001 0.00000 0.00005 0.00005 2.07262 R25 2.07822 0.00000 0.00000 0.00003 0.00003 2.07824 A1 1.99736 0.00000 0.00000 -0.00002 -0.00002 1.99734 A2 2.12079 0.00000 0.00000 -0.00007 -0.00007 2.12072 A3 2.16503 0.00001 0.00000 0.00009 0.00009 2.16512 A4 1.89951 -0.00001 0.00000 -0.00006 -0.00006 1.89946 A5 1.96493 0.00000 0.00000 -0.00007 -0.00007 1.96487 A6 1.88949 0.00000 0.00000 -0.00003 -0.00003 1.88946 A7 1.91607 0.00000 0.00000 0.00002 0.00002 1.91609 A8 1.85139 0.00000 0.00000 0.00008 0.00008 1.85147 A9 1.93852 0.00000 0.00000 0.00007 0.00007 1.93859 A10 1.89952 -0.00001 0.00000 -0.00007 -0.00007 1.89946 A11 1.96494 0.00000 0.00000 -0.00007 -0.00007 1.96487 A12 1.88949 0.00000 0.00000 -0.00003 -0.00003 1.88946 A13 1.91607 0.00000 0.00000 0.00003 0.00003 1.91609 A14 1.85139 0.00000 0.00000 0.00008 0.00008 1.85147 A15 1.93852 0.00000 0.00000 0.00006 0.00006 1.93859 A16 1.99736 0.00000 0.00000 -0.00002 -0.00002 1.99734 A17 2.16503 0.00001 0.00000 0.00009 0.00009 2.16512 A18 2.12079 0.00000 0.00000 -0.00007 -0.00007 2.12072 A19 1.90862 -0.00001 0.00000 -0.00002 -0.00002 1.90859 A20 1.91146 0.00001 0.00000 0.00007 0.00007 1.91154 A21 1.98532 0.00000 0.00000 -0.00011 -0.00011 1.98521 A22 1.95471 0.00000 0.00000 -0.00002 -0.00002 1.95468 A23 1.87229 0.00001 0.00000 0.00003 0.00003 1.87232 A24 1.83123 0.00000 0.00000 0.00005 0.00005 1.83128 A25 1.91146 0.00001 0.00000 0.00007 0.00007 1.91154 A26 1.90861 -0.00001 0.00000 -0.00002 -0.00002 1.90859 A27 1.98533 0.00000 0.00000 -0.00012 -0.00012 1.98521 A28 1.95471 0.00000 0.00000 -0.00002 -0.00002 1.95468 A29 1.83123 0.00000 0.00000 0.00005 0.00005 1.83128 A30 1.87229 0.00001 0.00000 0.00003 0.00003 1.87232 A31 1.91181 0.00000 0.00000 0.00000 0.00000 1.91181 A32 1.90632 0.00000 0.00000 0.00002 0.00002 1.90633 A33 1.90891 -0.00001 0.00000 -0.00003 -0.00003 1.90889 A34 1.86458 0.00000 0.00000 0.00004 0.00004 1.86462 A35 1.93463 0.00000 0.00000 -0.00004 -0.00004 1.93459 A36 1.93696 0.00001 0.00000 0.00001 0.00001 1.93698 A37 1.90892 -0.00001 0.00000 -0.00003 -0.00003 1.90889 A38 1.91181 0.00000 0.00000 0.00000 0.00000 1.91181 A39 1.90632 0.00000 0.00000 0.00001 0.00001 1.90633 A40 1.93463 0.00000 0.00000 -0.00004 -0.00004 1.93459 A41 1.93697 0.00001 0.00000 0.00001 0.00001 1.93698 A42 1.86458 0.00000 0.00000 0.00004 0.00004 1.86462 A43 1.89818 0.00001 0.00000 0.00005 0.00005 1.89823 A44 1.89818 0.00001 0.00000 0.00005 0.00005 1.89823 A45 1.88557 -0.00002 0.00000 0.00008 0.00008 1.88564 A46 1.89905 0.00002 0.00000 0.00015 0.00015 1.89920 A47 1.92907 0.00000 0.00000 -0.00005 -0.00005 1.92901 A48 1.89905 0.00002 0.00000 0.00015 0.00015 1.89920 A49 1.92907 0.00000 0.00000 -0.00006 -0.00006 1.92901 A50 1.92123 -0.00002 0.00000 -0.00025 -0.00025 1.92097 D1 -0.99706 0.00001 0.00000 0.00004 0.00004 -0.99702 D2 -3.12546 0.00001 0.00000 0.00010 0.00010 -3.12536 D3 1.00790 0.00001 0.00000 0.00008 0.00008 1.00798 D4 2.14369 0.00000 0.00000 0.00002 0.00002 2.14371 D5 0.01529 0.00000 0.00000 0.00007 0.00007 0.01536 D6 -2.13454 0.00000 0.00000 0.00006 0.00006 -2.13448 D7 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D8 3.14072 0.00000 0.00000 -0.00002 -0.00002 3.14070 D9 -3.14071 0.00000 0.00000 0.00001 0.00001 -3.14070 D10 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D11 3.09431 0.00000 0.00000 0.00002 0.00002 3.09433 D12 0.94627 0.00000 0.00000 0.00001 0.00001 0.94628 D13 -1.09629 0.00000 0.00000 -0.00003 -0.00003 -1.09632 D14 -1.03108 0.00000 0.00000 -0.00009 -0.00009 -1.03116 D15 3.10407 0.00000 0.00000 -0.00009 -0.00009 3.10397 D16 1.06151 0.00000 0.00000 -0.00014 -0.00014 1.06137 D17 1.06476 0.00000 0.00000 0.00005 0.00005 1.06481 D18 -1.08328 0.00000 0.00000 0.00004 0.00004 -1.08324 D19 -3.12584 0.00000 0.00000 -0.00001 -0.00001 -3.12585 D20 -0.95470 -0.00001 0.00000 -0.00007 -0.00007 -0.95477 D21 -3.07827 0.00000 0.00000 -0.00001 -0.00001 -3.07828 D22 1.16829 0.00000 0.00000 -0.00007 -0.00007 1.16822 D23 1.08160 -0.00001 0.00000 -0.00012 -0.00012 1.08148 D24 -1.04197 0.00000 0.00000 -0.00006 -0.00006 -1.04202 D25 -3.07860 0.00000 0.00000 -0.00011 -0.00011 -3.07871 D26 -3.12043 0.00000 0.00000 -0.00001 -0.00001 -3.12044 D27 1.03918 0.00000 0.00000 0.00006 0.00006 1.03924 D28 -0.99744 0.00000 0.00000 0.00000 0.00000 -0.99744 D29 0.99704 -0.00001 0.00000 -0.00002 -0.00002 0.99702 D30 -2.14369 0.00000 0.00000 -0.00001 -0.00001 -2.14371 D31 3.12544 -0.00001 0.00000 -0.00008 -0.00008 3.12536 D32 -0.01529 0.00000 0.00000 -0.00007 -0.00007 -0.01536 D33 -1.00792 -0.00001 0.00000 -0.00007 -0.00007 -1.00798 D34 2.13454 0.00000 0.00000 -0.00006 -0.00006 2.13448 D35 -0.94625 0.00000 0.00000 -0.00003 -0.00003 -0.94628 D36 -3.09429 0.00000 0.00000 -0.00004 -0.00004 -3.09433 D37 1.09631 0.00000 0.00000 0.00001 0.00001 1.09633 D38 -3.10405 0.00000 0.00000 0.00008 0.00008 -3.10397 D39 1.03109 0.00000 0.00000 0.00007 0.00007 1.03116 D40 -1.06149 0.00000 0.00000 0.00012 0.00012 -1.06137 D41 1.08330 0.00000 0.00000 -0.00006 -0.00006 1.08324 D42 -1.06474 0.00000 0.00000 -0.00007 -0.00007 -1.06481 D43 3.12586 0.00000 0.00000 -0.00001 -0.00001 3.12585 D44 3.07828 0.00000 0.00000 0.00000 0.00000 3.07828 D45 -1.16828 0.00000 0.00000 0.00006 0.00006 -1.16822 D46 0.95471 0.00001 0.00000 0.00007 0.00007 0.95478 D47 1.04197 0.00000 0.00000 0.00005 0.00005 1.04203 D48 3.07860 0.00000 0.00000 0.00011 0.00011 3.07871 D49 -1.08160 0.00001 0.00000 0.00012 0.00012 -1.08148 D50 -1.03918 0.00000 0.00000 -0.00006 -0.00006 -1.03924 D51 0.99745 0.00000 0.00000 -0.00001 -0.00001 0.99744 D52 3.12044 0.00000 0.00000 0.00000 0.00000 3.12044 D53 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D54 2.12049 0.00000 0.00000 0.00002 0.00002 2.12052 D55 -2.13732 0.00000 0.00000 0.00008 0.00008 -2.13724 D56 -2.12052 0.00000 0.00000 0.00000 0.00000 -2.12052 D57 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D58 2.02535 0.00000 0.00000 0.00007 0.00007 2.02542 D59 2.13729 0.00000 0.00000 -0.00005 -0.00005 2.13724 D60 -2.02539 0.00000 0.00000 -0.00003 -0.00003 -2.02542 D61 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D62 1.86418 0.00001 0.00000 0.00044 0.00044 1.86462 D63 -2.30599 0.00001 0.00000 0.00036 0.00036 -2.30562 D64 -0.22448 0.00000 0.00000 0.00038 0.00038 -0.22410 D65 -1.86415 -0.00001 0.00000 -0.00047 -0.00047 -1.86462 D66 0.22451 0.00000 0.00000 -0.00041 -0.00041 0.22410 D67 2.30602 -0.00001 0.00000 -0.00040 -0.00040 2.30562 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.10974 0.00000 0.00000 -0.00004 -0.00004 2.10971 D70 -2.10440 0.00000 0.00000 -0.00001 -0.00001 -2.10441 D71 -2.10975 0.00000 0.00000 0.00004 0.00004 -2.10971 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 2.06903 0.00000 0.00000 0.00003 0.00003 2.06907 D74 2.10440 0.00000 0.00000 0.00001 0.00001 2.10441 D75 -2.06904 0.00000 0.00000 -0.00003 -0.00003 -2.06907 D76 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D77 0.37483 -0.00001 0.00000 -0.00066 -0.00066 0.37417 D78 2.43385 0.00001 0.00000 -0.00035 -0.00035 2.43351 D79 -1.73779 0.00000 0.00000 -0.00060 -0.00060 -1.73839 D80 -0.37484 0.00001 0.00000 0.00067 0.00067 -0.37417 D81 -2.43387 -0.00001 0.00000 0.00036 0.00036 -2.43351 D82 1.73777 0.00000 0.00000 0.00062 0.00062 1.73839 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001243 0.001800 YES RMS Displacement 0.000147 0.001200 YES Predicted change in Energy=-6.069665D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.511 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3387 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0866 -DE/DX = 0.0 ! ! R4 R(2,7) 1.5493 -DE/DX = 0.0 ! ! R5 R(2,12) 1.0939 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5573 -DE/DX = 0.0 ! ! R7 R(3,4) 1.511 -DE/DX = 0.0 ! ! R8 R(3,9) 1.5493 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0939 -DE/DX = 0.0 ! ! R10 R(3,13) 1.5573 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0866 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0971 -DE/DX = 0.0 ! ! R13 R(7,9) 1.5538 -DE/DX = -0.0001 ! ! R14 R(7,19) 1.425 -DE/DX = 0.0001 ! ! R15 R(9,10) 1.0971 -DE/DX = 0.0 ! ! R16 R(9,20) 1.425 -DE/DX = 0.0001 ! ! R17 R(13,14) 1.0974 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0941 -DE/DX = 0.0 ! ! R19 R(13,16) 1.556 -DE/DX = 0.0 ! ! R20 R(16,17) 1.0974 -DE/DX = 0.0 ! ! R21 R(16,18) 1.0941 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4135 -DE/DX = 0.0 ! ! R23 R(20,21) 1.4135 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0968 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0997 -DE/DX = 0.0 ! ! A1 A(2,1,4) 114.4404 -DE/DX = 0.0 ! ! A2 A(2,1,5) 121.5123 -DE/DX = 0.0 ! ! A3 A(4,1,5) 124.0472 -DE/DX = 0.0 ! ! A4 A(1,2,7) 108.8342 -DE/DX = 0.0 ! ! A5 A(1,2,12) 112.5824 -DE/DX = 0.0 ! ! A6 A(1,2,16) 108.26 -DE/DX = 0.0 ! ! A7 A(7,2,12) 109.7826 -DE/DX = 0.0 ! ! A8 A(7,2,16) 106.0769 -DE/DX = 0.0 ! ! A9 A(12,2,16) 111.069 -DE/DX = 0.0 ! ! A10 A(4,3,9) 108.8346 -DE/DX = 0.0 ! ! A11 A(4,3,11) 112.5825 -DE/DX = 0.0 ! ! A12 A(4,3,13) 108.2597 -DE/DX = 0.0 ! ! A13 A(9,3,11) 109.7825 -DE/DX = 0.0 ! ! A14 A(9,3,13) 106.0767 -DE/DX = 0.0 ! ! A15 A(11,3,13) 111.0691 -DE/DX = 0.0 ! ! A16 A(1,4,3) 114.4404 -DE/DX = 0.0 ! ! A17 A(1,4,6) 124.0472 -DE/DX = 0.0 ! ! A18 A(3,4,6) 121.5123 -DE/DX = 0.0 ! ! A19 A(2,7,8) 109.3557 -DE/DX = 0.0 ! ! A20 A(2,7,9) 109.5188 -DE/DX = 0.0 ! ! A21 A(2,7,19) 113.7504 -DE/DX = 0.0 ! ! A22 A(8,7,9) 111.9964 -DE/DX = 0.0 ! ! A23 A(8,7,19) 107.2744 -DE/DX = 0.0 ! ! A24 A(9,7,19) 104.9215 -DE/DX = 0.0 ! ! A25 A(3,9,7) 109.5188 -DE/DX = 0.0 ! ! A26 A(3,9,10) 109.3554 -DE/DX = 0.0 ! ! A27 A(3,9,20) 113.7509 -DE/DX = 0.0 ! ! A28 A(7,9,10) 111.9964 -DE/DX = 0.0 ! ! A29 A(7,9,20) 104.9216 -DE/DX = 0.0 ! ! A30 A(10,9,20) 107.2742 -DE/DX = 0.0 ! ! A31 A(3,13,14) 109.5385 -DE/DX = 0.0 ! ! A32 A(3,13,15) 109.224 -DE/DX = 0.0 ! ! A33 A(3,13,16) 109.3727 -DE/DX = 0.0 ! ! A34 A(14,13,15) 106.8328 -DE/DX = 0.0 ! ! A35 A(14,13,16) 110.8463 -DE/DX = 0.0 ! ! A36 A(15,13,16) 110.9799 -DE/DX = 0.0 ! ! A37 A(2,16,13) 109.3728 -DE/DX = 0.0 ! ! A38 A(2,16,17) 109.5384 -DE/DX = 0.0 ! ! A39 A(2,16,18) 109.224 -DE/DX = 0.0 ! ! A40 A(13,16,17) 110.8462 -DE/DX = 0.0 ! ! A41 A(13,16,18) 110.98 -DE/DX = 0.0 ! ! A42 A(17,16,18) 106.8328 -DE/DX = 0.0 ! ! A43 A(7,19,21) 108.7576 -DE/DX = 0.0 ! ! A44 A(9,20,21) 108.7575 -DE/DX = 0.0 ! ! A45 A(19,21,20) 108.0351 -DE/DX = 0.0 ! ! A46 A(19,21,22) 108.8077 -DE/DX = 0.0 ! ! A47 A(19,21,23) 110.5275 -DE/DX = 0.0 ! ! A48 A(20,21,22) 108.8074 -DE/DX = 0.0 ! ! A49 A(20,21,23) 110.5276 -DE/DX = 0.0 ! ! A50 A(22,21,23) 110.0782 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -57.1272 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -179.0756 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 57.7484 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 122.8244 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) 0.876 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -122.3 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0005 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 179.9498 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -179.9496 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) -0.0003 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) 177.2909 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 54.2171 -DE/DX = 0.0 ! ! D13 D(1,2,7,19) -62.8128 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) -59.0763 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 177.8499 -DE/DX = 0.0 ! ! D16 D(12,2,7,19) 60.82 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 61.0062 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -62.0676 -DE/DX = 0.0 ! ! D19 D(16,2,7,19) -179.0975 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -54.7004 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -176.3719 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 66.938 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 61.971 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -59.7005 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -176.3906 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) -178.7877 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 59.5409 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -57.1493 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 57.1262 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -122.8246 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 179.0748 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) -0.876 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -57.7493 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 122.3 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -54.2161 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) -177.2897 -DE/DX = 0.0 ! ! D37 D(4,3,9,20) 62.8141 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -177.8492 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) 59.0773 -DE/DX = 0.0 ! ! D40 D(11,3,9,20) -60.8189 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 62.0684 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -61.0052 -DE/DX = 0.0 ! ! D43 D(13,3,9,20) 179.0986 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 176.3724 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -66.9374 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 54.7008 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 59.7007 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 176.3909 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -61.9709 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -59.5405 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 57.1497 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) 178.788 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) -0.0005 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) 121.4953 -DE/DX = 0.0 ! ! D55 D(2,7,9,20) -122.4595 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) -121.4968 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) -0.001 -DE/DX = 0.0 ! ! D58 D(8,7,9,20) 116.0442 -DE/DX = 0.0 ! ! D59 D(19,7,9,3) 122.4578 -DE/DX = 0.0 ! ! D60 D(19,7,9,10) -116.0464 -DE/DX = 0.0 ! ! D61 D(19,7,9,20) -0.0012 -DE/DX = 0.0 ! ! D62 D(2,7,19,21) 106.8098 -DE/DX = 0.0 ! ! D63 D(8,7,19,21) -132.1234 -DE/DX = 0.0 ! ! D64 D(9,7,19,21) -12.8617 -DE/DX = 0.0 ! ! D65 D(3,9,20,21) -106.8081 -DE/DX = 0.0 ! ! D66 D(7,9,20,21) 12.8637 -DE/DX = 0.0 ! ! D67 D(10,9,20,21) 132.1253 -DE/DX = 0.0 ! ! D68 D(3,13,16,2) -0.0002 -DE/DX = 0.0 ! ! D69 D(3,13,16,17) 120.8795 -DE/DX = 0.0 ! ! D70 D(3,13,16,18) -120.5734 -DE/DX = 0.0 ! ! D71 D(14,13,16,2) -120.8799 -DE/DX = 0.0 ! ! D72 D(14,13,16,17) -0.0003 -DE/DX = 0.0 ! ! D73 D(14,13,16,18) 118.5469 -DE/DX = 0.0 ! ! D74 D(15,13,16,2) 120.573 -DE/DX = 0.0 ! ! D75 D(15,13,16,17) -118.5474 -DE/DX = 0.0 ! ! D76 D(15,13,16,18) -0.0003 -DE/DX = 0.0 ! ! D77 D(7,19,21,20) 21.4761 -DE/DX = 0.0 ! ! D78 D(7,19,21,22) 139.4495 -DE/DX = 0.0 ! ! D79 D(7,19,21,23) -99.5678 -DE/DX = 0.0 ! ! D80 D(9,20,21,19) -21.4769 -DE/DX = 0.0 ! ! D81 D(9,20,21,22) -139.4505 -DE/DX = 0.0 ! ! D82 D(9,20,21,23) 99.5669 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-265|Freq|RB3LYP|6-31G(d)|C9H12O2|CC5115|09- Feb-2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d) Freq||Title Card Required||0,1|C,-0.6284089371,0.6697658669,1.48 68982487|C,-0.7332616971,1.2945564061,0.1151003903|C,-0.7332721126,-1. 2945531147,0.1158374516|C,-0.6284206687,-0.6689826738,1.4872796355|H,- 0.5589907246,1.2784100635,2.3844176506|H,-0.5590078121,-1.2771163436,2 .3851455271|C,0.4349043497,0.77665129,-0.7609983464|H,0.3395820667,1.1 87269467,-1.7738358236|C,0.4348942465,-0.7771540648,-0.7605634982|H,0. 3395495955,-1.1883378027,-1.7731693143|H,-0.7143198971,-2.3877913301,0 .1502156618|H,-0.7143037264,2.3878138371,0.1488571856|C,-2.0390695311, -0.7781748992,-0.5574614969|H,-2.1036164163,-1.1690077528,-1.580925203 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DIGITAL PRINTER MANUAL CA. 1964 Job cpu time: 0 days 0 hours 9 minutes 27.0 seconds. File lengths (MBytes): RWF= 101 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 09 16:46:42 2018.