Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2056. 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 21-Feb-2018 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\2\exo product m in B3LYP.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity gfprint integral=grid=ultr afine pop=full ---------------------------------------------------------------------- 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; ---------------------- exo product min B3LYP1 ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.79324 1.30235 -0.03038 C 0.69362 0.7731 1.42378 C 0.69348 -0.77109 1.42477 C 0.79278 -1.30246 -0.02868 C 2.02118 -0.67173 -0.65864 C 2.02145 0.67034 -0.65937 H 2.80133 -1.30937 -1.04237 H 2.80217 1.30719 -1.04329 C -2.29463 0.00022 0.3365 C -0.41761 0.77828 -0.85116 C -0.41769 -0.7792 -0.85031 H -2.11884 0.00059 1.42146 H -3.34968 0.00025 0.02734 O -1.67555 -1.15778 -0.25108 O -1.67516 1.15769 -0.25175 H -0.45583 1.23005 -1.86076 H -0.45559 -1.2321 -1.8595 H 0.81807 -2.4092 -0.03894 H 0.81894 2.4091 -0.04248 H -0.22512 1.16822 1.89324 H 1.54022 1.1606 2.01625 H -0.22516 -1.16546 1.89499 H 1.54025 -1.1579 2.01751 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5507 estimate D2E/DX2 ! ! R2 R(1,6) 1.5178 estimate D2E/DX2 ! ! R3 R(1,10) 1.5539 estimate D2E/DX2 ! ! R4 R(1,19) 1.1071 estimate D2E/DX2 ! ! R5 R(2,3) 1.5442 estimate D2E/DX2 ! ! R6 R(2,20) 1.1048 estimate D2E/DX2 ! ! R7 R(2,21) 1.1036 estimate D2E/DX2 ! ! R8 R(3,4) 1.5507 estimate D2E/DX2 ! ! R9 R(3,22) 1.1048 estimate D2E/DX2 ! ! R10 R(3,23) 1.1036 estimate D2E/DX2 ! ! R11 R(4,5) 1.5178 estimate D2E/DX2 ! ! R12 R(4,11) 1.5537 estimate D2E/DX2 ! ! R13 R(4,18) 1.1071 estimate D2E/DX2 ! ! R14 R(5,6) 1.3421 estimate D2E/DX2 ! ! R15 R(5,7) 1.0782 estimate D2E/DX2 ! ! R16 R(6,8) 1.0782 estimate D2E/DX2 ! ! R17 R(9,12) 1.0991 estimate D2E/DX2 ! ! R18 R(9,13) 1.0994 estimate D2E/DX2 ! ! R19 R(9,14) 1.4386 estimate D2E/DX2 ! ! R20 R(9,15) 1.4386 estimate D2E/DX2 ! ! R21 R(10,11) 1.5575 estimate D2E/DX2 ! ! R22 R(10,15) 1.4438 estimate D2E/DX2 ! ! R23 R(10,16) 1.1067 estimate D2E/DX2 ! ! R24 R(11,14) 1.4438 estimate D2E/DX2 ! ! R25 R(11,17) 1.1068 estimate D2E/DX2 ! ! A1 A(2,1,6) 107.3673 estimate D2E/DX2 ! ! A2 A(2,1,10) 109.2794 estimate D2E/DX2 ! ! A3 A(2,1,19) 110.6664 estimate D2E/DX2 ! ! A4 A(6,1,10) 105.7383 estimate D2E/DX2 ! ! A5 A(6,1,19) 113.1387 estimate D2E/DX2 ! ! A6 A(10,1,19) 110.455 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.993 estimate D2E/DX2 ! ! A8 A(1,2,20) 109.2592 estimate D2E/DX2 ! ! A9 A(1,2,21) 109.5316 estimate D2E/DX2 ! ! A10 A(3,2,20) 110.9334 estimate D2E/DX2 ! ! A11 A(3,2,21) 110.5394 estimate D2E/DX2 ! ! A12 A(20,2,21) 106.513 estimate D2E/DX2 ! ! A13 A(2,3,4) 110.0021 estimate D2E/DX2 ! ! A14 A(2,3,22) 110.9352 estimate D2E/DX2 ! ! A15 A(2,3,23) 110.5339 estimate D2E/DX2 ! ! A16 A(4,3,22) 109.2598 estimate D2E/DX2 ! ! A17 A(4,3,23) 109.5221 estimate D2E/DX2 ! ! A18 A(22,3,23) 106.5161 estimate D2E/DX2 ! ! A19 A(3,4,5) 107.3642 estimate D2E/DX2 ! ! A20 A(3,4,11) 109.29 estimate D2E/DX2 ! ! A21 A(3,4,18) 110.6528 estimate D2E/DX2 ! ! A22 A(5,4,11) 105.7298 estimate D2E/DX2 ! ! A23 A(5,4,18) 113.1473 estimate D2E/DX2 ! ! A24 A(11,4,18) 110.4615 estimate D2E/DX2 ! ! A25 A(4,5,6) 114.5792 estimate D2E/DX2 ! ! A26 A(4,5,7) 119.1818 estimate D2E/DX2 ! ! A27 A(6,5,7) 126.2326 estimate D2E/DX2 ! ! A28 A(1,6,5) 114.5836 estimate D2E/DX2 ! ! A29 A(1,6,8) 119.1814 estimate D2E/DX2 ! ! A30 A(5,6,8) 126.2283 estimate D2E/DX2 ! ! A31 A(12,9,13) 115.5357 estimate D2E/DX2 ! ! A32 A(12,9,14) 109.5505 estimate D2E/DX2 ! ! A33 A(12,9,15) 109.5423 estimate D2E/DX2 ! ! A34 A(13,9,14) 107.3459 estimate D2E/DX2 ! ! A35 A(13,9,15) 107.3508 estimate D2E/DX2 ! ! A36 A(14,9,15) 107.1779 estimate D2E/DX2 ! ! A37 A(1,10,11) 109.6956 estimate D2E/DX2 ! ! A38 A(1,10,15) 111.7643 estimate D2E/DX2 ! ! A39 A(1,10,16) 111.7836 estimate D2E/DX2 ! ! A40 A(11,10,15) 105.2186 estimate D2E/DX2 ! ! A41 A(11,10,16) 114.1235 estimate D2E/DX2 ! ! A42 A(15,10,16) 103.9671 estimate D2E/DX2 ! ! A43 A(4,11,10) 109.6956 estimate D2E/DX2 ! ! A44 A(4,11,14) 111.7744 estimate D2E/DX2 ! ! A45 A(4,11,17) 111.7794 estimate D2E/DX2 ! ! A46 A(10,11,14) 105.2175 estimate D2E/DX2 ! ! A47 A(10,11,17) 114.1231 estimate D2E/DX2 ! ! A48 A(14,11,17) 103.9632 estimate D2E/DX2 ! ! A49 A(9,14,11) 109.4731 estimate D2E/DX2 ! ! A50 A(9,15,10) 109.4743 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -54.7119 estimate D2E/DX2 ! ! D2 D(6,1,2,20) -176.7076 estimate D2E/DX2 ! ! D3 D(6,1,2,21) 66.9707 estimate D2E/DX2 ! ! D4 D(10,1,2,3) 59.5234 estimate D2E/DX2 ! ! D5 D(10,1,2,20) -62.4723 estimate D2E/DX2 ! ! D6 D(10,1,2,21) -178.794 estimate D2E/DX2 ! ! D7 D(19,1,2,3) -178.6306 estimate D2E/DX2 ! ! D8 D(19,1,2,20) 59.3737 estimate D2E/DX2 ! ! D9 D(19,1,2,21) -56.948 estimate D2E/DX2 ! ! D10 D(2,1,6,5) 57.525 estimate D2E/DX2 ! ! D11 D(2,1,6,8) -121.5888 estimate D2E/DX2 ! ! D12 D(10,1,6,5) -59.0622 estimate D2E/DX2 ! ! D13 D(10,1,6,8) 121.8241 estimate D2E/DX2 ! ! D14 D(19,1,6,5) 179.9221 estimate D2E/DX2 ! ! D15 D(19,1,6,8) 0.8083 estimate D2E/DX2 ! ! D16 D(2,1,10,11) -59.3469 estimate D2E/DX2 ! ! D17 D(2,1,10,15) 56.9569 estimate D2E/DX2 ! ! D18 D(2,1,10,16) 173.0245 estimate D2E/DX2 ! ! D19 D(6,1,10,11) 55.9381 estimate D2E/DX2 ! ! D20 D(6,1,10,15) 172.2419 estimate D2E/DX2 ! ! D21 D(6,1,10,16) -71.6904 estimate D2E/DX2 ! ! D22 D(19,1,10,11) 178.6797 estimate D2E/DX2 ! ! D23 D(19,1,10,15) -65.0165 estimate D2E/DX2 ! ! D24 D(19,1,10,16) 51.0512 estimate D2E/DX2 ! ! D25 D(1,2,3,4) -0.0086 estimate D2E/DX2 ! ! D26 D(1,2,3,22) -121.0125 estimate D2E/DX2 ! ! D27 D(1,2,3,23) 121.0619 estimate D2E/DX2 ! ! D28 D(20,2,3,4) 120.9873 estimate D2E/DX2 ! ! D29 D(20,2,3,22) -0.0166 estimate D2E/DX2 ! ! D30 D(20,2,3,23) -117.9421 estimate D2E/DX2 ! ! D31 D(21,2,3,4) -121.0886 estimate D2E/DX2 ! ! D32 D(21,2,3,22) 117.9075 estimate D2E/DX2 ! ! D33 D(21,2,3,23) -0.0181 estimate D2E/DX2 ! ! D34 D(2,3,4,5) 54.7209 estimate D2E/DX2 ! ! D35 D(2,3,4,11) -59.5081 estimate D2E/DX2 ! ! D36 D(2,3,4,18) 178.6397 estimate D2E/DX2 ! ! D37 D(22,3,4,5) 176.725 estimate D2E/DX2 ! ! D38 D(22,3,4,11) 62.4961 estimate D2E/DX2 ! ! D39 D(22,3,4,18) -59.3562 estimate D2E/DX2 ! ! D40 D(23,3,4,5) -66.9546 estimate D2E/DX2 ! ! D41 D(23,3,4,11) 178.8165 estimate D2E/DX2 ! ! D42 D(23,3,4,18) 56.9642 estimate D2E/DX2 ! ! D43 D(3,4,5,6) -57.5054 estimate D2E/DX2 ! ! D44 D(3,4,5,7) 121.6343 estimate D2E/DX2 ! ! D45 D(11,4,5,6) 59.0882 estimate D2E/DX2 ! ! D46 D(11,4,5,7) -121.772 estimate D2E/DX2 ! ! D47 D(18,4,5,6) -179.8887 estimate D2E/DX2 ! ! D48 D(18,4,5,7) -0.749 estimate D2E/DX2 ! ! D49 D(3,4,11,10) 59.3156 estimate D2E/DX2 ! ! D50 D(3,4,11,14) -56.9929 estimate D2E/DX2 ! ! D51 D(3,4,11,17) -173.0595 estimate D2E/DX2 ! ! D52 D(5,4,11,10) -55.9665 estimate D2E/DX2 ! ! D53 D(5,4,11,14) -172.275 estimate D2E/DX2 ! ! D54 D(5,4,11,17) 71.6585 estimate D2E/DX2 ! ! D55 D(18,4,11,10) -178.7169 estimate D2E/DX2 ! ! D56 D(18,4,11,14) 64.9746 estimate D2E/DX2 ! ! D57 D(18,4,11,17) -51.0919 estimate D2E/DX2 ! ! D58 D(4,5,6,1) -0.0113 estimate D2E/DX2 ! ! D59 D(4,5,6,8) 179.0295 estimate D2E/DX2 ! ! D60 D(7,5,6,1) -179.0802 estimate D2E/DX2 ! ! D61 D(7,5,6,8) -0.0394 estimate D2E/DX2 ! ! D62 D(12,9,14,11) -100.2899 estimate D2E/DX2 ! ! D63 D(13,9,14,11) 133.5418 estimate D2E/DX2 ! ! D64 D(15,9,14,11) 18.4815 estimate D2E/DX2 ! ! D65 D(12,9,15,10) 100.314 estimate D2E/DX2 ! ! D66 D(13,9,15,10) -133.5198 estimate D2E/DX2 ! ! D67 D(14,9,15,10) -18.4627 estimate D2E/DX2 ! ! D68 D(1,10,11,4) 0.0157 estimate D2E/DX2 ! ! D69 D(1,10,11,14) 120.3933 estimate D2E/DX2 ! ! D70 D(1,10,11,17) -126.2903 estimate D2E/DX2 ! ! D71 D(15,10,11,4) -120.3504 estimate D2E/DX2 ! ! D72 D(15,10,11,14) 0.0271 estimate D2E/DX2 ! ! D73 D(15,10,11,17) 113.3435 estimate D2E/DX2 ! ! D74 D(16,10,11,4) 126.3277 estimate D2E/DX2 ! ! D75 D(16,10,11,14) -113.2948 estimate D2E/DX2 ! ! D76 D(16,10,11,17) 0.0216 estimate D2E/DX2 ! ! D77 D(1,10,15,9) -107.7756 estimate D2E/DX2 ! ! D78 D(11,10,15,9) 11.2167 estimate D2E/DX2 ! ! D79 D(16,10,15,9) 131.4899 estimate D2E/DX2 ! ! D80 D(4,11,14,9) 107.7355 estimate D2E/DX2 ! ! D81 D(10,11,14,9) -11.2616 estimate D2E/DX2 ! ! D82 D(17,11,14,9) -131.5321 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 0.793240 1.302345 -0.030375 2 6 0 0.693624 0.773104 1.423778 3 6 0 0.693481 -0.771092 1.424768 4 6 0 0.792777 -1.302464 -0.028679 5 6 0 2.021184 -0.671732 -0.658637 6 6 0 2.021453 0.670341 -0.659369 7 1 0 2.801329 -1.309369 -1.042374 8 1 0 2.802171 1.307191 -1.043291 9 6 0 -2.294631 0.000221 0.336503 10 6 0 -0.417607 0.778275 -0.851159 11 6 0 -0.417692 -0.779201 -0.850305 12 1 0 -2.118843 0.000594 1.421459 13 1 0 -3.349682 0.000254 0.027336 14 8 0 -1.675554 -1.157782 -0.251080 15 8 0 -1.675162 1.157685 -0.251746 16 1 0 -0.455833 1.230050 -1.860760 17 1 0 -0.455589 -1.232103 -1.859495 18 1 0 0.818074 -2.409196 -0.038935 19 1 0 0.818937 2.409100 -0.042475 20 1 0 -0.225117 1.168219 1.893243 21 1 0 1.540223 1.160602 2.016253 22 1 0 -0.225160 -1.165455 1.894986 23 1 0 1.540245 -1.157897 2.017507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550671 0.000000 3 C 2.535061 1.544196 0.000000 4 C 2.604810 2.535241 1.550717 0.000000 5 C 2.408223 2.861192 2.472498 1.517779 0.000000 6 C 1.517752 2.472487 2.860920 2.408189 1.342073 7 H 3.446391 3.854999 3.289309 2.249868 1.078175 8 H 2.249850 3.289019 3.854497 3.446361 2.161952 9 C 3.371212 3.272489 3.272317 3.370821 4.479741 10 C 1.553862 2.531837 2.968989 2.543812 2.843815 11 C 2.543909 2.969196 2.531942 1.553740 2.448755 12 H 3.504655 2.916633 2.916278 3.504054 4.681735 13 H 4.343107 4.346915 4.346833 4.342831 5.456036 14 O 3.492260 3.485179 2.927511 2.482550 3.750762 15 O 2.482527 2.926846 3.484444 3.491821 4.144309 16 H 2.217142 3.509735 4.014995 3.365884 3.346265 17 H 3.365811 4.015150 3.509883 2.217038 2.809000 18 H 3.711634 3.504576 2.200303 1.107069 2.202336 19 H 1.107119 2.200474 3.504592 3.711682 3.364012 20 H 2.180676 1.104807 2.196410 3.291530 3.865667 21 H 2.183291 1.103590 2.190495 3.287418 3.277775 22 H 3.291533 2.196409 1.104775 2.180700 3.436687 23 H 3.287039 2.190444 1.103615 2.183228 2.762138 6 7 8 9 10 6 C 0.000000 7 H 2.161979 0.000000 8 H 1.078190 2.616560 0.000000 9 C 4.479889 5.439222 5.439613 0.000000 10 C 2.448969 3.841402 3.268583 2.353535 0.000000 11 C 2.843775 3.268037 3.841587 2.353489 1.557476 12 H 4.681929 5.656374 5.656728 1.099105 2.943431 13 H 5.456159 6.379211 6.379626 1.099417 3.158185 14 O 4.144466 4.548803 5.172399 1.438569 2.385549 15 O 3.750816 5.172081 4.549220 1.438576 1.443846 16 H 2.809548 4.210405 3.359880 3.117952 1.106732 17 H 3.345943 3.358746 4.210369 3.118189 2.249401 18 H 3.364017 2.479881 4.330924 3.954134 3.513771 19 H 2.202246 4.330899 2.479728 3.954823 2.200591 20 H 3.436683 4.890364 4.219836 2.840871 2.778642 21 H 2.762407 4.128722 3.312825 4.344439 3.493039 22 H 3.865507 4.220004 4.890008 2.840841 3.369931 23 H 3.277145 3.313027 4.127663 4.344339 3.976329 11 12 13 14 15 11 C 0.000000 12 H 2.943282 0.000000 13 H 3.158222 1.859716 0.000000 14 O 1.443818 2.082241 2.054572 0.000000 15 O 2.385588 2.082145 2.054641 2.315467 0.000000 16 H 2.249347 3.879449 3.667651 3.127384 2.020130 17 H 1.106807 3.879512 3.668053 2.020108 3.127827 18 H 2.200528 4.070052 4.814564 2.798075 4.357081 19 H 3.513845 4.071186 4.815059 4.357597 2.798279 20 H 3.369953 2.274231 3.822127 3.480254 2.589154 21 H 3.976609 3.884348 5.404939 4.566938 3.934784 22 H 2.779008 2.273749 3.822255 2.590232 3.479647 23 H 3.493032 3.884109 5.404950 3.935461 4.566210 16 17 18 19 20 16 H 0.000000 17 H 2.462153 0.000000 18 H 4.264504 2.514399 0.000000 19 H 2.514231 4.264310 4.818297 0.000000 20 H 3.761594 4.460684 4.197554 2.525240 0.000000 21 H 4.361226 4.972899 4.181956 2.513436 1.769637 22 H 4.460637 3.762136 2.524932 4.197778 2.333675 23 H 4.972683 4.361193 2.513212 4.181779 2.922800 21 22 23 21 H 0.000000 22 H 2.922640 0.000000 23 H 2.318499 1.769668 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 -0.793240 -1.302345 -0.030375 2 6 0 -0.693624 -0.773104 1.423778 3 6 0 -0.693481 0.771092 1.424768 4 6 0 -0.792777 1.302464 -0.028679 5 6 0 -2.021184 0.671732 -0.658637 6 6 0 -2.021453 -0.670341 -0.659369 7 1 0 -2.801329 1.309369 -1.042374 8 1 0 -2.802171 -1.307191 -1.043291 9 6 0 2.294631 -0.000221 0.336503 10 6 0 0.417607 -0.778275 -0.851159 11 6 0 0.417692 0.779201 -0.850305 12 1 0 2.118843 -0.000594 1.421459 13 1 0 3.349682 -0.000254 0.027336 14 8 0 1.675554 1.157782 -0.251080 15 8 0 1.675162 -1.157685 -0.251746 16 1 0 0.455833 -1.230050 -1.860760 17 1 0 0.455589 1.232103 -1.859495 18 1 0 -0.818074 2.409196 -0.038935 19 1 0 -0.818937 -2.409100 -0.042475 20 1 0 0.225117 -1.168219 1.893243 21 1 0 -1.540223 -1.160602 2.016253 22 1 0 0.225160 1.165455 1.894986 23 1 0 -1.540245 1.157897 2.017507 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9948638 1.1848668 1.0821496 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.499006336486 -2.461075471569 -0.057400339105 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 -1.499006336486 -2.461075471569 -0.057400339105 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 -1.499006336486 -2.461075471569 -0.057400339105 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.499006336486 -2.461075471569 -0.057400339105 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.310759377268 -1.460954923418 2.690550586209 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 -1.310759377268 -1.460954923418 2.690550586209 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 -1.310759377268 -1.460954923418 2.690550586209 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.310759377268 -1.460954923418 2.690550586209 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -1.310489144200 1.457152612079 2.692421415081 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 -1.310489144200 1.457152612079 2.692421415081 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 -1.310489144200 1.457152612079 2.692421415081 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -1.310489144200 1.457152612079 2.692421415081 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -1.498131389524 2.461300166906 -0.054195363583 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 -1.498131389524 2.461300166906 -0.054195363583 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 -1.498131389524 2.461300166906 -0.054195363583 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -1.498131389524 2.461300166906 -0.054195363583 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -3.819484200155 1.269389425433 -1.244643458804 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 -3.819484200155 1.269389425433 -1.244643458804 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 -3.819484200155 1.269389425433 -1.244643458804 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -3.819484200155 1.269389425433 -1.244643458804 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -3.819992538423 -1.266760994907 -1.246026738333 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 C6 Shell 22 SP 3 bf 77 - 80 -3.819992538423 -1.266760994907 -1.246026738333 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 C6 Shell 23 SP 1 bf 81 - 84 -3.819992538423 -1.266760994907 -1.246026738333 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -3.819992538423 -1.266760994907 -1.246026738333 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 -5.293744593174 2.474348728755 -1.969801295859 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 -5.293744593174 2.474348728755 -1.969801295859 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 -5.295335746357 -2.470233081507 -1.971534174723 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 -5.295335746357 -2.470233081507 -1.971534174723 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 29 S 6 bf 95 - 95 4.336224189075 -0.000417724971 0.635898605076 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 30 SP 3 bf 96 - 99 4.336224189075 -0.000417724971 0.635898605076 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 31 SP 1 bf 100 - 103 4.336224189075 -0.000417724971 0.635898605076 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 32 D 1 bf 104 - 109 4.336224189075 -0.000417724971 0.635898605076 0.8000000000D+00 0.1000000000D+01 Atom C10 Shell 33 S 6 bf 110 - 110 0.789162883097 -1.470726698857 -1.608457313359 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 C10 Shell 34 SP 3 bf 111 - 114 0.789162883097 -1.470726698857 -1.608457313359 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 C10 Shell 35 SP 1 bf 115 - 118 0.789162883097 -1.470726698857 -1.608457313359 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 36 D 1 bf 119 - 124 0.789162883097 -1.470726698857 -1.608457313359 0.8000000000D+00 0.1000000000D+01 Atom C11 Shell 37 S 6 bf 125 - 125 0.789323512068 1.472476399686 -1.606843487242 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 C11 Shell 38 SP 3 bf 126 - 129 0.789323512068 1.472476399686 -1.606843487242 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 C11 Shell 39 SP 1 bf 130 - 133 0.789323512068 1.472476399686 -1.606843487242 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 40 D 1 bf 134 - 139 0.789323512068 1.472476399686 -1.606843487242 0.8000000000D+00 0.1000000000D+01 Atom H12 Shell 41 S 3 bf 140 - 140 4.004033011626 -0.001122592565 2.686168311307 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 42 S 1 bf 141 - 141 4.004033011626 -0.001122592565 2.686168311307 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 43 S 3 bf 142 - 142 6.329981635302 -0.000480087458 0.051657645750 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 44 S 1 bf 143 - 143 6.329981635302 -0.000480087458 0.051657645750 0.1612777588D+00 0.1000000000D+01 Atom O14 Shell 45 S 6 bf 144 - 144 3.166338205579 2.187890806983 -0.474472345263 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 O14 Shell 46 SP 3 bf 145 - 148 3.166338205579 2.187890806983 -0.474472345263 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 O14 Shell 47 SP 1 bf 149 - 152 3.166338205579 2.187890806983 -0.474472345263 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O14 Shell 48 D 1 bf 153 - 158 3.166338205579 2.187890806983 -0.474472345263 0.8000000000D+00 0.1000000000D+01 Atom O15 Shell 49 S 6 bf 159 - 159 3.165597429590 -2.187707692751 -0.475730902868 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O15 Shell 50 SP 3 bf 160 - 163 3.165597429590 -2.187707692751 -0.475730902868 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O15 Shell 51 SP 1 bf 164 - 167 3.165597429590 -2.187707692751 -0.475730902868 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O15 Shell 52 D 1 bf 168 - 173 3.165597429590 -2.187707692751 -0.475730902868 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 53 S 3 bf 174 - 174 0.861399553600 -2.324457722596 -3.516326706847 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 54 S 1 bf 175 - 175 0.861399553600 -2.324457722596 -3.516326706847 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 55 S 3 bf 176 - 176 0.860938463980 2.328337144667 -3.513936203288 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 56 S 1 bf 177 - 177 0.860938463980 2.328337144667 -3.513936203288 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 57 S 3 bf 178 - 178 -1.545935789909 4.552720549443 -0.073576394802 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 58 S 1 bf 179 - 179 -1.545935789909 4.552720549443 -0.073576394802 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 59 S 3 bf 180 - 180 -1.547566630521 -4.552539317734 -0.080266025313 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 60 S 1 bf 181 - 181 -1.547566630521 -4.552539317734 -0.080266025313 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 61 S 3 bf 182 - 182 0.425409499215 -2.207614065740 3.577710865185 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 62 S 1 bf 183 - 183 0.425409499215 -2.207614065740 3.577710865185 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 63 S 3 bf 184 - 184 -2.910599632202 -2.193220019236 3.810166076791 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 64 S 1 bf 185 - 185 -2.910599632202 -2.193220019236 3.810166076791 0.1612777588D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 0.425490760809 2.202390677695 3.581004657834 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 0.425490760809 2.202390677695 3.581004657834 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -2.910641202829 2.188108130133 3.812535793361 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 -2.910641202829 2.188108130133 3.812535793361 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 675.1332715969 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.04D-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) = -500.580174766 A.U. after 12 cycles NFock= 12 Conv=0.92D-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 -- -19.14763 -19.14762 -10.27742 -10.24073 -10.24055 Alpha occ. eigenvalues -- -10.19396 -10.19393 -10.18546 -10.18463 -10.18385 Alpha occ. eigenvalues -- -10.18366 -1.06639 -0.98003 -0.86154 -0.74916 Alpha occ. eigenvalues -- -0.74812 -0.74032 -0.63808 -0.61420 -0.59073 Alpha occ. eigenvalues -- -0.58675 -0.52512 -0.50802 -0.49502 -0.47925 Alpha occ. eigenvalues -- -0.44840 -0.43074 -0.42884 -0.40657 -0.40355 Alpha occ. eigenvalues -- -0.39713 -0.38518 -0.37262 -0.35265 -0.32932 Alpha occ. eigenvalues -- -0.32198 -0.30265 -0.30192 -0.26083 -0.25982 Alpha occ. eigenvalues -- -0.23696 Alpha virt. eigenvalues -- 0.01185 0.07741 0.09618 0.10964 0.12297 Alpha virt. eigenvalues -- 0.13058 0.13836 0.14129 0.15496 0.17104 Alpha virt. eigenvalues -- 0.17111 0.17181 0.19826 0.20077 0.21004 Alpha virt. eigenvalues -- 0.21293 0.22474 0.22574 0.24147 0.24397 Alpha virt. eigenvalues -- 0.25304 0.27976 0.31422 0.34448 0.39521 Alpha virt. eigenvalues -- 0.42256 0.48624 0.49997 0.51479 0.53132 Alpha virt. eigenvalues -- 0.54809 0.55663 0.56264 0.59281 0.59884 Alpha virt. eigenvalues -- 0.60436 0.62277 0.63955 0.64069 0.66155 Alpha virt. eigenvalues -- 0.67635 0.67879 0.71030 0.71287 0.76818 Alpha virt. eigenvalues -- 0.79117 0.80528 0.80980 0.82926 0.83011 Alpha virt. eigenvalues -- 0.83962 0.84421 0.85292 0.85983 0.86572 Alpha virt. eigenvalues -- 0.87999 0.89807 0.91347 0.91364 0.93357 Alpha virt. eigenvalues -- 0.93762 0.94215 0.96163 1.03118 1.03662 Alpha virt. eigenvalues -- 1.07407 1.10332 1.11336 1.16168 1.17371 Alpha virt. eigenvalues -- 1.20411 1.22196 1.25960 1.30553 1.33185 Alpha virt. eigenvalues -- 1.37718 1.39369 1.49000 1.49425 1.53747 Alpha virt. eigenvalues -- 1.58193 1.58969 1.63596 1.64054 1.67747 Alpha virt. eigenvalues -- 1.69806 1.71821 1.73120 1.76148 1.77604 Alpha virt. eigenvalues -- 1.79275 1.82328 1.82691 1.86580 1.89713 Alpha virt. eigenvalues -- 1.92385 1.93217 1.96645 1.99087 2.00901 Alpha virt. eigenvalues -- 2.02539 2.04851 2.05056 2.07263 2.10159 Alpha virt. eigenvalues -- 2.11853 2.12475 2.18819 2.19879 2.20266 Alpha virt. eigenvalues -- 2.23605 2.25155 2.30637 2.35097 2.37162 Alpha virt. eigenvalues -- 2.38500 2.40624 2.42823 2.43782 2.44719 Alpha virt. eigenvalues -- 2.47301 2.53455 2.57486 2.60869 2.66167 Alpha virt. eigenvalues -- 2.66690 2.69711 2.69734 2.73106 2.77430 Alpha virt. eigenvalues -- 2.78652 2.82345 2.87191 2.89515 2.91328 Alpha virt. eigenvalues -- 2.99828 3.15196 3.99735 4.17099 4.18452 Alpha virt. eigenvalues -- 4.26440 4.28146 4.41678 4.42832 4.55715 Alpha virt. eigenvalues -- 4.56498 4.70942 5.02846 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14763 -19.14762 -10.27742 -10.24073 -10.24055 1 1 C 1S 0.00000 0.00001 0.00006 0.00128 0.00123 2 2S 0.00000 0.00005 0.00022 -0.00022 -0.00062 3 2PX -0.00001 0.00006 0.00000 -0.00007 0.00024 4 2PY -0.00001 0.00000 0.00004 -0.00006 -0.00006 5 2PZ 0.00000 0.00002 0.00002 0.00000 -0.00026 6 3S -0.00039 0.00034 -0.00141 0.00326 0.00738 7 3PX 0.00003 -0.00033 -0.00033 0.00178 0.00266 8 3PY -0.00017 0.00013 -0.00080 0.00064 0.00254 9 3PZ -0.00012 -0.00023 -0.00060 -0.00052 -0.00021 10 4XX -0.00002 0.00000 0.00002 -0.00022 -0.00013 11 4YY -0.00002 0.00003 0.00004 -0.00012 -0.00024 12 4ZZ 0.00000 0.00002 0.00004 -0.00023 -0.00027 13 4XY 0.00001 -0.00003 -0.00003 0.00001 0.00006 14 4XZ -0.00002 0.00000 -0.00004 0.00006 0.00007 15 4YZ -0.00001 0.00000 -0.00003 0.00004 0.00001 16 2 C 1S -0.00001 -0.00001 -0.00006 -0.00010 -0.00017 17 2S -0.00005 -0.00005 -0.00014 -0.00020 -0.00046 18 2PX -0.00004 0.00003 -0.00011 -0.00012 -0.00014 19 2PY -0.00001 -0.00002 -0.00005 -0.00005 0.00005 20 2PZ 0.00002 -0.00003 0.00000 0.00015 0.00027 21 3S 0.00033 0.00026 0.00110 0.00005 0.00066 22 3PX 0.00022 -0.00002 0.00034 0.00052 0.00153 23 3PY 0.00010 -0.00008 -0.00011 0.00015 0.00105 24 3PZ -0.00025 0.00007 -0.00055 -0.00020 -0.00027 25 4XX -0.00004 0.00000 -0.00009 -0.00006 -0.00011 26 4YY -0.00002 -0.00001 -0.00007 -0.00009 -0.00014 27 4ZZ -0.00002 -0.00001 -0.00001 -0.00006 -0.00016 28 4XY 0.00001 -0.00001 -0.00005 0.00002 0.00009 29 4XZ 0.00002 -0.00003 0.00002 -0.00005 -0.00006 30 4YZ -0.00001 0.00000 0.00002 0.00001 -0.00008 31 3 C 1S 0.00000 -0.00002 -0.00006 -0.00010 0.00017 32 2S -0.00001 -0.00007 -0.00014 -0.00021 0.00045 33 2PX 0.00005 -0.00001 -0.00011 -0.00012 0.00014 34 2PY 0.00001 0.00003 0.00005 0.00005 0.00005 35 2PZ -0.00004 0.00000 0.00000 0.00015 -0.00027 36 3S 0.00001 0.00042 0.00111 0.00006 -0.00066 37 3PX -0.00016 0.00016 0.00034 0.00054 -0.00152 38 3PY 0.00012 -0.00003 0.00011 -0.00017 0.00105 39 3PZ 0.00021 -0.00015 -0.00055 -0.00021 0.00026 40 4XX 0.00002 -0.00003 -0.00009 -0.00006 0.00011 41 4YY 0.00001 -0.00002 -0.00007 -0.00010 0.00014 42 4ZZ 0.00000 -0.00002 -0.00001 -0.00006 0.00016 43 4XY 0.00001 0.00000 0.00005 -0.00002 0.00008 44 4XZ -0.00003 0.00000 0.00002 -0.00005 0.00006 45 4YZ 0.00000 0.00000 -0.00002 -0.00001 -0.00008 46 4 C 1S 0.00001 0.00000 0.00006 0.00130 -0.00122 47 2S 0.00004 0.00003 0.00022 -0.00023 0.00062 48 2PX 0.00005 0.00003 0.00000 -0.00007 -0.00024 49 2PY -0.00001 0.00001 -0.00004 0.00006 -0.00006 50 2PZ 0.00001 0.00001 0.00002 -0.00001 0.00026 51 3S 0.00050 -0.00010 -0.00142 0.00337 -0.00734 52 3PX -0.00028 -0.00018 -0.00033 0.00181 -0.00263 53 3PY -0.00021 0.00006 0.00080 -0.00067 0.00253 54 3PZ -0.00011 -0.00024 -0.00060 -0.00052 0.00021 55 4XX 0.00001 -0.00002 0.00002 -0.00022 0.00013 56 4YY 0.00003 0.00000 0.00004 -0.00013 0.00024 57 4ZZ 0.00002 0.00001 0.00004 -0.00024 0.00026 58 4XY 0.00003 0.00001 0.00003 -0.00001 0.00006 59 4XZ 0.00001 -0.00001 -0.00004 0.00006 -0.00006 60 4YZ -0.00001 0.00000 0.00003 -0.00004 0.00001 61 5 C 1S 0.00003 0.00001 -0.00002 -0.00009 0.00008 62 2S 0.00014 0.00003 -0.00008 -0.00022 0.00019 63 2PX 0.00003 0.00000 -0.00001 -0.00007 0.00009 64 2PY 0.00000 -0.00002 0.00005 0.00001 0.00004 65 2PZ 0.00000 -0.00001 0.00002 -0.00002 0.00011 66 3S -0.00114 0.00003 0.00017 0.00056 0.00050 67 3PX -0.00064 0.00003 0.00030 0.00022 0.00003 68 3PY 0.00023 -0.00018 -0.00027 0.00010 -0.00075 69 3PZ -0.00019 0.00004 0.00013 0.00006 0.00001 70 4XX 0.00000 0.00000 0.00000 0.00000 -0.00001 71 4YY 0.00004 0.00001 -0.00002 -0.00006 0.00014 72 4ZZ 0.00007 0.00003 -0.00003 -0.00011 0.00011 73 4XY -0.00001 -0.00001 0.00000 0.00001 0.00004 74 4XZ -0.00001 0.00000 0.00002 -0.00005 0.00007 75 4YZ -0.00001 0.00000 0.00000 0.00006 -0.00003 76 6 C 1S -0.00001 0.00003 -0.00002 -0.00009 -0.00008 77 2S -0.00006 0.00013 -0.00008 -0.00022 -0.00019 78 2PX -0.00002 0.00003 -0.00001 -0.00007 -0.00009 79 2PY 0.00002 0.00001 -0.00005 -0.00002 0.00004 80 2PZ -0.00001 0.00000 0.00002 -0.00002 -0.00011 81 3S 0.00072 -0.00088 0.00016 0.00057 -0.00049 82 3PX 0.00042 -0.00049 0.00030 0.00022 -0.00003 83 3PY 0.00028 -0.00007 0.00027 -0.00009 -0.00075 84 3PZ 0.00015 -0.00012 0.00013 0.00006 -0.00001 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00001 86 4YY -0.00002 0.00004 -0.00002 -0.00005 -0.00014 87 4ZZ -0.00002 0.00007 -0.00003 -0.00011 -0.00011 88 4XY 0.00001 0.00001 0.00000 -0.00001 0.00004 89 4XZ 0.00001 -0.00001 0.00002 -0.00005 -0.00007 90 4YZ 0.00000 0.00001 0.00000 -0.00006 -0.00003 91 7 H 1S -0.00001 0.00002 0.00003 0.00001 0.00002 92 2S -0.00017 0.00004 0.00016 -0.00001 0.00013 93 8 H 1S 0.00002 0.00000 0.00003 0.00001 -0.00002 94 2S 0.00014 -0.00011 0.00016 -0.00001 -0.00013 95 9 C 1S 0.00001 0.00002 0.99308 0.00006 0.00000 96 2S 0.00014 0.00029 0.04860 -0.00066 0.00000 97 2PX -0.00008 -0.00015 -0.00073 0.00005 0.00000 98 2PY 0.00036 -0.00018 0.00000 0.00000 0.00017 99 2PZ -0.00009 -0.00018 -0.00049 -0.00005 0.00000 100 3S -0.00130 -0.00263 -0.01443 0.00258 0.00002 101 3PX 0.00024 0.00049 0.00109 -0.00150 -0.00001 102 3PY -0.00100 0.00049 0.00000 0.00000 -0.00002 103 3PZ 0.00030 0.00060 0.00011 -0.00037 0.00000 104 4XX 0.00005 0.00011 -0.00869 0.00004 0.00000 105 4YY 0.00018 0.00037 -0.00875 -0.00006 0.00000 106 4ZZ 0.00005 0.00010 -0.00872 -0.00012 0.00000 107 4XY -0.00013 0.00007 0.00000 0.00000 -0.00002 108 4XZ 0.00004 0.00009 -0.00002 0.00020 0.00000 109 4YZ -0.00016 0.00008 0.00000 0.00000 0.00003 110 10 C 1S -0.00001 0.00000 -0.00018 0.69711 0.70769 111 2S -0.00001 0.00017 -0.00041 0.03476 0.03679 112 2PX -0.00013 0.00027 -0.00003 0.00036 0.00027 113 2PY 0.00004 -0.00012 -0.00015 0.00010 -0.00002 114 2PZ -0.00005 0.00011 -0.00002 0.00042 0.00053 115 3S 0.00093 -0.00181 0.00131 -0.01038 -0.02674 116 3PX 0.00081 -0.00111 0.00064 0.00027 0.00017 117 3PY -0.00006 0.00043 0.00045 0.00076 -0.00518 118 3PZ 0.00035 -0.00035 0.00087 -0.00154 -0.00540 119 4XX -0.00011 0.00020 0.00007 -0.00611 -0.00592 120 4YY -0.00008 0.00006 -0.00008 -0.00636 -0.00581 121 4ZZ -0.00003 0.00005 -0.00006 -0.00603 -0.00570 122 4XY 0.00002 -0.00009 0.00003 -0.00005 0.00001 123 4XZ -0.00004 0.00009 0.00013 0.00005 0.00002 124 4YZ 0.00001 -0.00006 0.00001 0.00012 -0.00002 125 11 C 1S 0.00001 0.00000 -0.00018 0.70732 -0.69749 126 2S 0.00014 0.00010 -0.00041 0.03529 -0.03628 127 2PX 0.00030 0.00007 -0.00003 0.00037 -0.00026 128 2PY 0.00012 0.00004 0.00015 -0.00010 -0.00002 129 2PZ 0.00012 0.00003 -0.00002 0.00042 -0.00053 130 3S -0.00200 -0.00037 0.00131 -0.01077 0.02658 131 3PX -0.00138 -0.00003 0.00063 0.00028 -0.00017 132 3PY -0.00038 -0.00022 -0.00045 -0.00068 -0.00520 133 3PZ -0.00049 0.00006 0.00087 -0.00162 0.00537 134 4XX 0.00023 0.00003 0.00007 -0.00619 0.00583 135 4YY 0.00009 -0.00002 -0.00008 -0.00644 0.00572 136 4ZZ 0.00006 0.00001 -0.00006 -0.00611 0.00561 137 4XY 0.00009 0.00004 -0.00003 0.00005 0.00001 138 4XZ 0.00010 0.00002 0.00013 0.00005 -0.00002 139 4YZ 0.00005 0.00003 -0.00002 -0.00012 -0.00002 140 12 H 1S 0.00006 0.00012 -0.00005 -0.00017 0.00000 141 2S 0.00004 0.00007 0.00298 -0.00034 0.00000 142 13 H 1S 0.00008 0.00016 -0.00019 -0.00002 0.00000 143 2S 0.00005 0.00010 0.00235 0.00025 0.00000 144 14 O 1S 0.94002 0.31913 -0.00010 -0.00008 0.00019 145 2S 0.02433 0.00832 -0.00013 -0.00016 0.00071 146 2PX -0.00029 -0.00010 -0.00009 0.00008 -0.00006 147 2PY -0.00076 -0.00024 0.00002 0.00000 -0.00002 148 2PZ 0.00005 0.00003 -0.00006 0.00005 0.00000 149 3S 0.01242 0.00415 0.00191 0.00146 -0.00586 150 3PX -0.00039 -0.00002 0.00062 -0.00066 0.00168 151 3PY -0.00036 -0.00025 0.00000 0.00029 0.00068 152 3PZ -0.00011 -0.00003 0.00039 -0.00031 0.00014 153 4XX -0.00780 -0.00262 -0.00024 -0.00037 0.00051 154 4YY -0.00783 -0.00270 -0.00052 -0.00007 0.00050 155 4ZZ -0.00778 -0.00263 -0.00009 -0.00022 0.00047 156 4XY 0.00001 -0.00001 0.00016 -0.00007 0.00007 157 4XZ -0.00003 -0.00004 -0.00016 -0.00021 0.00027 158 4YZ 0.00003 0.00001 0.00021 -0.00002 0.00009 159 15 O 1S -0.31912 0.94002 -0.00010 -0.00007 -0.00019 160 2S -0.00822 0.02437 -0.00013 -0.00015 -0.00071 161 2PX 0.00010 -0.00029 -0.00009 0.00008 0.00006 162 2PY -0.00027 0.00075 -0.00002 0.00000 -0.00002 163 2PZ 0.00000 0.00006 -0.00006 0.00005 0.00000 164 3S -0.00427 0.01238 0.00191 0.00137 0.00588 165 3PX 0.00022 -0.00032 0.00062 -0.00063 -0.00169 166 3PY -0.00002 0.00044 0.00000 -0.00030 0.00068 167 3PZ 0.00004 -0.00010 0.00039 -0.00031 -0.00015 168 4XX 0.00267 -0.00778 -0.00024 -0.00036 -0.00052 169 4YY 0.00262 -0.00785 -0.00052 -0.00006 -0.00051 170 4ZZ 0.00265 -0.00777 -0.00009 -0.00021 -0.00047 171 4XY 0.00001 0.00000 -0.00016 0.00007 0.00007 172 4XZ -0.00001 -0.00004 -0.00016 -0.00021 -0.00027 173 4YZ 0.00001 -0.00003 -0.00021 0.00002 0.00009 174 16 H 1S -0.00004 0.00011 0.00004 -0.00019 0.00010 175 2S 0.00003 0.00008 0.00020 0.00147 0.00076 176 17 H 1S 0.00011 0.00004 0.00004 -0.00019 -0.00010 177 2S 0.00004 0.00007 0.00021 0.00148 -0.00074 178 18 H 1S 0.00002 0.00001 0.00001 -0.00014 0.00010 179 2S 0.00004 0.00000 -0.00023 0.00015 -0.00026 180 19 H 1S -0.00001 0.00002 0.00001 -0.00014 -0.00010 181 2S -0.00002 0.00003 -0.00023 0.00015 0.00026 182 20 H 1S -0.00006 0.00006 -0.00009 -0.00001 -0.00017 183 2S 0.00001 -0.00020 -0.00021 -0.00038 -0.00046 184 21 H 1S 0.00002 -0.00003 0.00000 0.00002 0.00008 185 2S 0.00013 -0.00008 0.00018 0.00046 0.00094 186 22 H 1S 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-0.00004 -0.00003 16 2 C 1S 0.00749 0.00567 -0.00299 0.00424 0.69202 17 2S -0.00010 0.00011 -0.00047 0.00066 0.03477 18 2PX -0.00003 -0.00002 0.00014 -0.00014 0.00003 19 2PY 0.00007 -0.00004 -0.00010 -0.00004 0.00003 20 2PZ -0.00049 0.00001 0.00010 -0.00013 -0.00019 21 3S 0.01078 0.00205 0.00077 -0.00194 -0.00985 22 3PX -0.00019 0.00004 -0.00066 0.00145 -0.00015 23 3PY 0.00057 -0.00058 0.00022 -0.00092 0.00100 24 3PZ -0.00429 -0.00087 -0.00072 0.00079 0.00086 25 4XX -0.00012 -0.00018 -0.00009 0.00006 -0.00616 26 4YY -0.00015 -0.00015 -0.00009 0.00007 -0.00654 27 4ZZ -0.00008 -0.00025 0.00002 0.00002 -0.00629 28 4XY -0.00003 -0.00002 0.00002 0.00004 0.00001 29 4XZ 0.00000 -0.00001 0.00006 -0.00004 -0.00001 30 4YZ -0.00015 -0.00013 0.00000 0.00006 -0.00008 31 3 C 1S -0.00578 0.00742 -0.00299 -0.00427 0.71201 32 2S 0.00012 0.00008 -0.00047 -0.00066 0.03579 33 2PX 0.00002 -0.00003 0.00014 0.00014 0.00003 34 2PY 0.00007 0.00002 0.00010 -0.00004 -0.00004 35 2PZ 0.00047 -0.00012 0.00010 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0.31195 144 14 O 1S 1.99238 145 2S 0.89468 146 2PX 0.89264 147 2PY 0.95055 148 2PZ 1.05843 149 3S 1.02983 150 3PX 0.49962 151 3PY 0.56957 152 3PZ 0.62489 153 4XX 0.00431 154 4YY -0.00294 155 4ZZ -0.01010 156 4XY 0.00718 157 4XZ 0.00335 158 4YZ 0.00528 159 15 O 1S 1.99238 160 2S 0.89468 161 2PX 0.89268 162 2PY 0.95063 163 2PZ 1.05831 164 3S 1.02984 165 3PX 0.49967 166 3PY 0.56966 167 3PZ 0.62477 168 4XX 0.00430 169 4YY -0.00295 170 4ZZ -0.01009 171 4XY 0.00719 172 4XZ 0.00335 173 4YZ 0.00529 174 16 H 1S 0.53415 175 2S 0.32279 176 17 H 1S 0.53413 177 2S 0.32283 178 18 H 1S 0.53043 179 2S 0.33995 180 19 H 1S 0.53041 181 2S 0.33998 182 20 H 1S 0.52738 183 2S 0.32444 184 21 H 1S 0.52874 185 2S 0.33075 186 22 H 1S 0.52740 187 2S 0.32445 188 23 H 1S 0.52873 189 2S 0.33076 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.068118 0.345125 -0.039866 0.008559 -0.049413 0.343042 2 C 0.345125 5.092588 0.356038 -0.039863 -0.034131 -0.027301 3 C -0.039866 0.356038 5.092636 0.345127 -0.027268 -0.034167 4 C 0.008559 -0.039863 0.345127 5.068168 0.342979 -0.049400 5 C -0.049413 -0.034131 -0.027268 0.342979 4.984062 0.652707 6 C 0.343042 -0.027301 -0.034167 -0.049400 0.652707 4.983999 7 H 0.005331 -0.000178 0.003723 -0.044062 0.367384 -0.047085 8 H -0.044060 0.003722 -0.000178 0.005331 -0.047088 0.367383 9 C 0.000736 0.000529 0.000535 0.000727 -0.000136 -0.000137 10 C 0.344441 -0.025017 -0.024039 -0.046608 -0.016841 -0.036263 11 C -0.046616 -0.024024 -0.025008 0.344447 -0.036284 -0.016822 12 H 0.002593 -0.000998 -0.001002 0.002595 -0.000114 -0.000114 13 H -0.000398 0.000144 0.000144 -0.000398 0.000015 0.000015 14 O -0.001098 0.000939 -0.002131 -0.046727 0.002649 0.000857 15 O -0.046730 -0.002146 0.000943 -0.001107 0.000858 0.002647 16 H -0.057173 0.005563 0.000035 0.003153 0.001163 0.001912 17 H 0.003152 0.000034 0.005565 -0.057197 0.001915 0.001159 18 H -0.000038 0.005116 -0.040301 0.369562 -0.033899 0.006465 19 H 0.369552 -0.040279 0.005117 -0.000038 0.006466 -0.033910 20 H -0.033160 0.360276 -0.034269 0.001512 0.000924 0.005232 21 H -0.030135 0.368142 -0.031219 0.001719 0.002034 -0.004722 22 H 0.001514 -0.034271 0.360274 -0.033158 0.005231 0.000926 23 H 0.001717 -0.031221 0.368136 -0.030135 -0.004729 0.002038 7 8 9 10 11 12 1 C 0.005331 -0.044060 0.000736 0.344441 -0.046616 0.002593 2 C -0.000178 0.003722 0.000529 -0.025017 -0.024024 -0.000998 3 C 0.003723 -0.000178 0.000535 -0.024039 -0.025008 -0.001002 4 C -0.044062 0.005331 0.000727 -0.046608 0.344447 0.002595 5 C 0.367384 -0.047088 -0.000136 -0.016841 -0.036284 -0.000114 6 C -0.047085 0.367383 -0.000137 -0.036263 -0.016822 -0.000114 7 H 0.592852 -0.006086 0.000001 -0.000007 0.002528 0.000001 8 H -0.006086 0.592856 0.000001 0.002530 -0.000006 0.000001 9 C 0.000001 0.000001 4.660981 -0.053684 -0.053672 0.347651 10 C -0.000007 0.002530 -0.053684 4.901109 0.326147 0.002403 11 C 0.002528 -0.000006 -0.053672 0.326147 4.901006 0.002391 12 H 0.000001 0.000001 0.347651 0.002403 0.002391 0.684265 13 H 0.000000 0.000000 0.371798 0.002735 0.002742 -0.062514 14 O -0.000059 0.000003 0.254755 -0.031255 0.219247 -0.052589 15 O 0.000003 -0.000059 0.254734 0.219233 -0.031241 -0.052610 16 H 0.000006 0.000255 0.005781 0.374892 -0.034076 -0.000563 17 H 0.000257 0.000006 0.005784 -0.034075 0.374900 -0.000563 18 H -0.006159 -0.000115 -0.000361 0.005107 -0.035565 0.000075 19 H -0.000115 -0.006160 -0.000360 -0.035566 0.005105 0.000075 20 H 0.000021 -0.000204 -0.000877 -0.010019 0.002704 0.000132 21 H -0.000009 0.000541 0.000028 0.004390 0.000180 0.000003 22 H -0.000204 0.000021 -0.000875 0.002703 -0.010008 0.000133 23 H 0.000541 -0.000009 0.000028 0.000180 0.004390 0.000004 13 14 15 16 17 18 1 C -0.000398 -0.001098 -0.046730 -0.057173 0.003152 -0.000038 2 C 0.000144 0.000939 -0.002146 0.005563 0.000034 0.005116 3 C 0.000144 -0.002131 0.000943 0.000035 0.005565 -0.040301 4 C -0.000398 -0.046727 -0.001107 0.003153 -0.057197 0.369562 5 C 0.000015 0.002649 0.000858 0.001163 0.001915 -0.033899 6 C 0.000015 0.000857 0.002647 0.001912 0.001159 0.006465 7 H 0.000000 -0.000059 0.000003 0.000006 0.000257 -0.006159 8 H 0.000000 0.000003 -0.000059 0.000255 0.000006 -0.000115 9 C 0.371798 0.254755 0.254734 0.005781 0.005784 -0.000361 10 C 0.002735 -0.031255 0.219233 0.374892 -0.034075 0.005107 11 C 0.002742 0.219247 -0.031241 -0.034076 0.374900 -0.035565 12 H -0.062514 -0.052589 -0.052610 -0.000563 -0.000563 0.000075 13 H 0.604567 -0.034349 -0.034342 0.000197 0.000197 -0.000002 14 O -0.034349 8.286385 -0.046053 0.002535 -0.044319 0.000921 15 O -0.034342 -0.046053 8.286429 -0.044317 0.002536 -0.000068 16 H 0.000197 0.002535 -0.044317 0.607816 -0.005355 -0.000130 17 H 0.000197 -0.044319 0.002536 -0.005355 0.607842 -0.004831 18 H -0.000002 0.000921 -0.000068 -0.000130 -0.004831 0.608498 19 H -0.000002 -0.000068 0.000922 -0.004831 -0.000130 0.000001 20 H 0.000142 -0.000405 0.010301 0.000241 -0.000033 -0.000133 21 H -0.000002 -0.000018 0.000185 -0.000132 0.000008 -0.000147 22 H 0.000142 0.010276 -0.000407 -0.000033 0.000240 -0.001192 23 H -0.000002 0.000184 -0.000019 0.000008 -0.000132 -0.002429 19 20 21 22 23 1 C 0.369552 -0.033160 -0.030135 0.001514 0.001717 2 C -0.040279 0.360276 0.368142 -0.034271 -0.031221 3 C 0.005117 -0.034269 -0.031219 0.360274 0.368136 4 C -0.000038 0.001512 0.001719 -0.033158 -0.030135 5 C 0.006466 0.000924 0.002034 0.005231 -0.004729 6 C -0.033910 0.005232 -0.004722 0.000926 0.002038 7 H -0.000115 0.000021 -0.000009 -0.000204 0.000541 8 H -0.006160 -0.000204 0.000541 0.000021 -0.000009 9 C -0.000360 -0.000877 0.000028 -0.000875 0.000028 10 C -0.035566 -0.010019 0.004390 0.002703 0.000180 11 C 0.005105 0.002704 0.000180 -0.010008 0.004390 12 H 0.000075 0.000132 0.000003 0.000133 0.000004 13 H -0.000002 0.000142 -0.000002 0.000142 -0.000002 14 O -0.000068 -0.000405 -0.000018 0.010276 0.000184 15 O 0.000922 0.010301 0.000185 -0.000407 -0.000019 16 H -0.004831 0.000241 -0.000132 -0.000033 0.000008 17 H -0.000130 -0.000033 0.000008 0.000240 -0.000132 18 H 0.000001 -0.000133 -0.000147 -0.001192 -0.002429 19 H 0.608518 -0.001191 -0.002430 -0.000133 -0.000147 20 H -0.001191 0.592680 -0.035497 -0.010888 0.004335 21 H -0.002430 -0.035497 0.593574 0.004333 -0.011334 22 H -0.000133 -0.010888 0.004333 0.592712 -0.035492 23 H -0.000147 0.004335 -0.011334 -0.035492 0.593576 Mulliken charges: 1 1 C -0.145193 2 C -0.278787 3 C -0.278825 4 C -0.145186 5 C -0.118485 6 C -0.118464 7 H 0.131316 8 H 0.131317 9 C 0.206034 10 C 0.127505 11 C 0.127538 12 H 0.128746 13 H 0.149171 14 O -0.519679 15 O -0.519693 16 H 0.143055 17 H 0.143041 18 H 0.129624 19 H 0.129607 20 H 0.148180 21 H 0.140510 22 H 0.148157 23 H 0.140513 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.015587 2 C 0.009903 3 C 0.009845 4 C -0.015562 5 C 0.012832 6 C 0.012853 9 C 0.483950 10 C 0.270559 11 C 0.270579 14 O -0.519679 15 O -0.519693 Electronic spatial extent (au): = 1324.6726 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3630 Y= 0.0002 Z= 0.1182 Tot= 1.3681 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.5426 YY= -66.7322 ZZ= -63.3262 XY= -0.0013 XZ= 2.0300 YZ= -0.0009 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3244 YY= -1.8652 ZZ= 1.5408 XY= -0.0013 XZ= 2.0300 YZ= -0.0009 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 19.2945 YYY= 0.0082 ZZZ= -2.6998 XYY= -9.5747 XXY= -0.0075 XXZ= 1.7897 XZZ= 6.5521 YZZ= -0.0015 YYZ= -2.7133 XYZ= -0.0044 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -845.7811 YYYY= -450.9191 ZZZZ= -383.5151 XXXY= -0.0087 XXXZ= 15.5693 YYYX= -0.0071 YYYZ= 0.0028 ZZZX= -8.5355 ZZZY= 0.0052 XXYY= -233.9800 XXZZ= -209.4073 YYZZ= -136.5670 XXYZ= -0.0044 YYXZ= 4.0919 ZZXY= 0.0046 N-N= 6.751332715969D+02 E-N=-2.515431126416D+03 KE= 4.958034202052D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.147627 29.026806 2 O -19.147620 29.026777 3 O -10.277415 15.889686 4 O -10.240727 15.887570 5 O -10.240548 15.896269 6 O -10.193958 15.895261 7 O -10.193929 15.886338 8 O -10.185457 15.874849 9 O -10.184630 15.888812 10 O -10.183853 15.882923 11 O -10.183658 15.889397 12 O -1.066391 2.259676 13 O -0.980031 2.722383 14 O -0.861540 1.371607 15 O -0.749162 1.541757 16 O -0.748118 1.508418 17 O -0.740315 1.544480 18 O -0.638079 1.724037 19 O -0.614200 1.554633 20 O -0.590726 1.503565 21 O -0.586752 1.470895 22 O -0.525124 0.984626 23 O -0.508022 1.065332 24 O -0.495021 1.515892 25 O -0.479252 1.456278 26 O -0.448402 1.108670 27 O -0.430736 1.554962 28 O -0.428842 1.401466 29 O -0.406568 1.371390 30 O -0.403552 1.311141 31 O -0.397132 1.177379 32 O -0.385176 1.203671 33 O -0.372624 1.538829 34 O -0.352646 1.601661 35 O -0.329318 2.133405 36 O -0.321977 1.647410 37 O -0.302654 1.510032 38 O -0.301922 1.546106 39 O -0.260830 1.627142 40 O -0.259819 2.131709 41 O -0.236960 1.768470 42 V 0.011854 1.423227 43 V 0.077410 0.945614 44 V 0.096177 1.104295 45 V 0.109635 1.075199 46 V 0.122970 1.952036 47 V 0.130575 1.239470 48 V 0.138355 1.342508 49 V 0.141288 1.025116 50 V 0.154956 1.156952 51 V 0.171041 1.261464 52 V 0.171115 1.661150 53 V 0.171813 1.353904 54 V 0.198262 2.054188 55 V 0.200769 1.223636 56 V 0.210037 1.422263 57 V 0.212929 1.702869 58 V 0.224739 1.708298 59 V 0.225742 1.204708 60 V 0.241471 1.599961 61 V 0.243967 1.642237 62 V 0.253037 1.649302 63 V 0.279761 1.702596 64 V 0.314215 2.572156 65 V 0.344478 1.867503 66 V 0.395208 2.122879 67 V 0.422558 2.116677 68 V 0.486235 1.664283 69 V 0.499972 1.952237 70 V 0.514785 1.786983 71 V 0.531321 1.877776 72 V 0.548092 2.567906 73 V 0.556631 2.002809 74 V 0.562636 2.261222 75 V 0.592807 2.311793 76 V 0.598844 2.405768 77 V 0.604357 2.359939 78 V 0.622768 2.207175 79 V 0.639545 2.525624 80 V 0.640688 2.277244 81 V 0.661554 2.342068 82 V 0.676350 2.524783 83 V 0.678795 2.648396 84 V 0.710297 2.396091 85 V 0.712870 2.251946 86 V 0.768181 2.261295 87 V 0.791172 2.058132 88 V 0.805282 2.667817 89 V 0.809805 2.234685 90 V 0.829258 2.505407 91 V 0.830108 2.669816 92 V 0.839621 2.729491 93 V 0.844206 2.728679 94 V 0.852919 2.491765 95 V 0.859832 2.571963 96 V 0.865722 2.696869 97 V 0.879988 2.626029 98 V 0.898067 2.562508 99 V 0.913471 2.659715 100 V 0.913644 2.391768 101 V 0.933569 2.692846 102 V 0.937615 2.786575 103 V 0.942151 2.781120 104 V 0.961629 2.412435 105 V 1.031180 2.555818 106 V 1.036618 2.761371 107 V 1.074066 2.327748 108 V 1.103316 2.818284 109 V 1.113359 3.133782 110 V 1.161683 2.395382 111 V 1.173709 2.571611 112 V 1.204108 2.572566 113 V 1.221965 2.318201 114 V 1.259596 2.509858 115 V 1.305534 2.580195 116 V 1.331853 2.540118 117 V 1.377182 2.968105 118 V 1.393688 2.869754 119 V 1.489999 2.675567 120 V 1.494254 2.633118 121 V 1.537469 2.718261 122 V 1.581932 2.733806 123 V 1.589690 2.702911 124 V 1.635958 2.843467 125 V 1.640538 2.938080 126 V 1.677474 2.901114 127 V 1.698059 2.990644 128 V 1.718215 3.021759 129 V 1.731200 2.966155 130 V 1.761478 3.077013 131 V 1.776041 3.023062 132 V 1.792749 3.070076 133 V 1.823279 3.323613 134 V 1.826909 3.009013 135 V 1.865797 3.321531 136 V 1.897130 3.230603 137 V 1.923855 3.305443 138 V 1.932168 3.385064 139 V 1.966446 3.813345 140 V 1.990869 3.478258 141 V 2.009011 3.688667 142 V 2.025386 3.448672 143 V 2.048509 3.456426 144 V 2.050558 3.711344 145 V 2.072632 3.502997 146 V 2.101591 3.515529 147 V 2.118528 3.565865 148 V 2.124747 3.541311 149 V 2.188195 3.443894 150 V 2.198786 3.723282 151 V 2.202658 3.985952 152 V 2.236047 3.747071 153 V 2.251549 3.643470 154 V 2.306372 3.762228 155 V 2.350974 3.728566 156 V 2.371620 3.810729 157 V 2.384998 3.778451 158 V 2.406240 3.737928 159 V 2.428229 3.970057 160 V 2.437818 3.882903 161 V 2.447194 3.882241 162 V 2.473008 3.927455 163 V 2.534549 3.958948 164 V 2.574856 4.025785 165 V 2.608692 4.255685 166 V 2.661667 4.187866 167 V 2.666898 4.142332 168 V 2.697109 4.224061 169 V 2.697336 4.170098 170 V 2.731064 4.242076 171 V 2.774305 4.458516 172 V 2.786516 4.314598 173 V 2.823451 4.367658 174 V 2.871913 4.586228 175 V 2.895153 4.661494 176 V 2.913282 4.624187 177 V 2.998281 4.599582 178 V 3.151961 5.081241 179 V 3.997353 10.765585 180 V 4.170987 10.159061 181 V 4.184521 10.552220 182 V 4.264402 10.282929 183 V 4.281464 10.292076 184 V 4.416782 10.680750 185 V 4.428321 10.553372 186 V 4.557148 10.557274 187 V 4.564979 10.641554 188 V 4.709421 11.103019 189 V 5.028458 12.111812 Total kinetic energy from orbitals= 4.958034202052D+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 0.002704935 0.001797726 -0.004887927 2 6 -0.003400252 0.007541777 0.007594789 3 6 -0.003358937 -0.007531457 0.007600798 4 6 0.002734645 -0.001766179 -0.004857453 5 6 -0.004567733 0.001317330 0.002552933 6 6 -0.004543063 -0.001318144 0.002545470 7 1 0.006965243 0.000388561 -0.003516660 8 1 0.006940474 -0.000397995 -0.003541600 9 6 0.018844122 -0.000010401 -0.023576555 10 6 -0.012767477 0.007494270 0.002868054 11 6 -0.012807149 -0.007494460 0.002808819 12 1 -0.007517872 -0.000004729 -0.000009734 13 1 0.001362295 0.000005379 0.009521100 14 8 -0.003179437 0.013084257 0.004436100 15 8 -0.003175406 -0.013081958 0.004417733 16 1 0.006814608 -0.006246298 0.006210411 17 1 0.006811272 0.006271768 0.006245134 18 1 -0.000213165 0.008607645 -0.001021123 19 1 -0.000221690 -0.008638447 -0.000982604 20 1 0.005289930 -0.001219127 -0.002948452 21 1 -0.003984484 -0.000774400 -0.004259893 22 1 0.005274564 0.001208147 -0.002938985 23 1 -0.004005423 0.000766734 -0.004260352 ------------------------------------------------------------------- Cartesian Forces: Max 0.023576555 RMS 0.006552627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.013087938 RMS 0.003037189 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 --- 0.00363 0.00609 0.01171 0.01258 0.01617 Eigenvalues --- 0.01886 0.01898 0.02726 0.03110 0.03629 Eigenvalues --- 0.03937 0.04346 0.04368 0.04909 0.04954 Eigenvalues --- 0.05167 0.05229 0.05501 0.06857 0.07170 Eigenvalues --- 0.07701 0.07765 0.07850 0.07851 0.08374 Eigenvalues --- 0.08433 0.08737 0.09519 0.10108 0.10365 Eigenvalues --- 0.11510 0.11977 0.12057 0.15986 0.15998 Eigenvalues --- 0.16292 0.18921 0.20783 0.23748 0.24147 Eigenvalues --- 0.25430 0.25787 0.27142 0.27713 0.27806 Eigenvalues --- 0.29932 0.32907 0.32912 0.32940 0.32948 Eigenvalues --- 0.33156 0.33160 0.33285 0.33288 0.33747 Eigenvalues --- 0.33781 0.36132 0.36214 0.36216 0.36261 Eigenvalues --- 0.39146 0.39355 0.50937 RFO step: Lambda=-7.82499652D-03 EMin= 3.62567259D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02385198 RMS(Int)= 0.00060819 Iteration 2 RMS(Cart)= 0.00054853 RMS(Int)= 0.00029750 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00029750 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93034 -0.00016 0.00000 0.00125 0.00117 2.93151 R2 2.86813 0.00118 0.00000 0.00194 0.00190 2.87003 R3 2.93637 -0.00194 0.00000 -0.00706 -0.00694 2.92943 R4 2.09215 -0.00863 0.00000 -0.02562 -0.02562 2.06654 R5 2.91811 0.00361 0.00000 0.01759 0.01735 2.93546 R6 2.08778 -0.00609 0.00000 -0.01793 -0.01793 2.06985 R7 2.08548 -0.00562 0.00000 -0.01648 -0.01648 2.06900 R8 2.93043 -0.00016 0.00000 0.00120 0.00112 2.93155 R9 2.08772 -0.00607 0.00000 -0.01787 -0.01787 2.06985 R10 2.08553 -0.00563 0.00000 -0.01653 -0.01653 2.06900 R11 2.86819 0.00116 0.00000 0.00191 0.00187 2.87006 R12 2.93614 -0.00191 0.00000 -0.00691 -0.00680 2.92935 R13 2.09206 -0.00860 0.00000 -0.02552 -0.02552 2.06653 R14 2.53615 -0.00454 0.00000 -0.01025 -0.01036 2.52579 R15 2.03746 0.00606 0.00000 0.01638 0.01638 2.05384 R16 2.03748 0.00605 0.00000 0.01636 0.01636 2.05384 R17 2.07701 -0.00121 0.00000 -0.00351 -0.00351 2.07349 R18 2.07760 -0.00398 0.00000 -0.01154 -0.01154 2.06606 R19 2.71850 -0.01309 0.00000 -0.03319 -0.03305 2.68545 R20 2.71852 -0.01308 0.00000 -0.03317 -0.03303 2.68548 R21 2.94320 -0.00462 0.00000 -0.01539 -0.01522 2.92799 R22 2.72847 -0.00484 0.00000 -0.01185 -0.01190 2.71658 R23 2.09142 -0.00845 0.00000 -0.02505 -0.02505 2.06637 R24 2.72842 -0.00483 0.00000 -0.01181 -0.01186 2.71656 R25 2.09156 -0.00849 0.00000 -0.02519 -0.02519 2.06638 A1 1.87391 0.00149 0.00000 0.01248 0.01250 1.88642 A2 1.90729 -0.00100 0.00000 -0.00719 -0.00721 1.90007 A3 1.93149 -0.00012 0.00000 0.00316 0.00305 1.93455 A4 1.84548 0.00091 0.00000 0.01526 0.01528 1.86076 A5 1.97464 -0.00101 0.00000 -0.01274 -0.01270 1.96194 A6 1.92780 -0.00021 0.00000 -0.01008 -0.01012 1.91768 A7 1.91974 -0.00144 0.00000 -0.01040 -0.01041 1.90933 A8 1.90693 0.00012 0.00000 -0.00071 -0.00065 1.90628 A9 1.91169 -0.00082 0.00000 -0.01314 -0.01310 1.89858 A10 1.93615 0.00126 0.00000 0.01248 0.01238 1.94854 A11 1.92928 0.00113 0.00000 0.00996 0.00988 1.93916 A12 1.85900 -0.00023 0.00000 0.00187 0.00174 1.86074 A13 1.91990 -0.00145 0.00000 -0.01049 -0.01050 1.90940 A14 1.93618 0.00126 0.00000 0.01247 0.01238 1.94856 A15 1.92918 0.00113 0.00000 0.01003 0.00995 1.93913 A16 1.90694 0.00013 0.00000 -0.00067 -0.00061 1.90634 A17 1.91152 -0.00082 0.00000 -0.01310 -0.01306 1.89846 A18 1.85906 -0.00024 0.00000 0.00181 0.00167 1.86073 A19 1.87386 0.00149 0.00000 0.01244 0.01247 1.88633 A20 1.90747 -0.00100 0.00000 -0.00723 -0.00726 1.90021 A21 1.93126 -0.00011 0.00000 0.00328 0.00317 1.93442 A22 1.84533 0.00091 0.00000 0.01536 0.01538 1.86071 A23 1.97479 -0.00102 0.00000 -0.01283 -0.01280 1.96200 A24 1.92792 -0.00021 0.00000 -0.01013 -0.01017 1.91775 A25 1.99978 -0.00017 0.00000 -0.00582 -0.00588 1.99391 A26 2.08012 0.00510 0.00000 0.03285 0.03288 2.11299 A27 2.20317 -0.00492 0.00000 -0.02696 -0.02694 2.17624 A28 1.99986 -0.00017 0.00000 -0.00585 -0.00590 1.99396 A29 2.08011 0.00510 0.00000 0.03284 0.03286 2.11297 A30 2.20310 -0.00492 0.00000 -0.02692 -0.02690 2.17620 A31 2.01648 -0.00804 0.00000 -0.07550 -0.07543 1.94105 A32 1.91202 0.00109 0.00000 0.00976 0.00961 1.92163 A33 1.91187 0.00110 0.00000 0.00984 0.00968 1.92156 A34 1.87354 0.00158 0.00000 0.02213 0.02144 1.89498 A35 1.87363 0.00157 0.00000 0.02211 0.02141 1.89504 A36 1.87061 0.00351 0.00000 0.01813 0.01787 1.88848 A37 1.91455 0.00027 0.00000 -0.00342 -0.00357 1.91098 A38 1.95066 0.00336 0.00000 0.03610 0.03600 1.98666 A39 1.95099 -0.00290 0.00000 -0.03692 -0.03833 1.91266 A40 1.83641 -0.00156 0.00000 -0.00049 -0.00066 1.83575 A41 1.99183 -0.00099 0.00000 -0.03065 -0.03178 1.96005 A42 1.81457 0.00220 0.00000 0.04217 0.04285 1.85742 A43 1.91455 0.00026 0.00000 -0.00344 -0.00359 1.91096 A44 1.95083 0.00336 0.00000 0.03608 0.03598 1.98681 A45 1.95092 -0.00289 0.00000 -0.03690 -0.03832 1.91260 A46 1.83639 -0.00156 0.00000 -0.00048 -0.00065 1.83575 A47 1.99182 -0.00100 0.00000 -0.03066 -0.03180 1.96003 A48 1.81450 0.00220 0.00000 0.04221 0.04288 1.85738 A49 1.91067 -0.00020 0.00000 -0.00803 -0.00776 1.90290 A50 1.91069 -0.00020 0.00000 -0.00802 -0.00776 1.90293 D1 -0.95490 -0.00015 0.00000 -0.00563 -0.00576 -0.96066 D2 -3.08413 -0.00087 0.00000 -0.01400 -0.01404 -3.09817 D3 1.16886 -0.00020 0.00000 -0.00842 -0.00842 1.16044 D4 1.03888 0.00120 0.00000 0.01519 0.01512 1.05399 D5 -1.09035 0.00048 0.00000 0.00682 0.00684 -1.08351 D6 -3.12054 0.00115 0.00000 0.01240 0.01246 -3.10809 D7 -3.11769 0.00020 0.00000 -0.00011 -0.00026 -3.11795 D8 1.03627 -0.00053 0.00000 -0.00849 -0.00854 1.02773 D9 -0.99393 0.00015 0.00000 -0.00290 -0.00292 -0.99685 D10 1.00400 0.00086 0.00000 0.00782 0.00791 1.01191 D11 -2.12212 0.00018 0.00000 0.00325 0.00335 -2.11878 D12 -1.03083 0.00086 0.00000 0.00272 0.00248 -1.02835 D13 2.12623 0.00018 0.00000 -0.00186 -0.00208 2.12415 D14 3.14023 0.00111 0.00000 0.01244 0.01232 -3.13063 D15 0.01411 0.00043 0.00000 0.00786 0.00776 0.02187 D16 -1.03580 -0.00224 0.00000 -0.01938 -0.01930 -1.05510 D17 0.99409 -0.00199 0.00000 -0.00057 -0.00041 0.99367 D18 3.01985 0.00107 0.00000 0.05175 0.05119 3.07104 D19 0.97630 -0.00051 0.00000 -0.00038 -0.00024 0.97607 D20 3.00619 -0.00026 0.00000 0.01843 0.01865 3.02484 D21 -1.25123 0.00279 0.00000 0.07075 0.07025 -1.18098 D22 3.11855 -0.00129 0.00000 -0.01208 -0.01200 3.10654 D23 -1.13475 -0.00104 0.00000 0.00672 0.00688 -1.12787 D24 0.89101 0.00201 0.00000 0.05904 0.05848 0.94949 D25 -0.00015 0.00000 0.00000 0.00006 0.00006 -0.00009 D26 -2.11207 -0.00002 0.00000 -0.00029 -0.00022 -2.11228 D27 2.11293 -0.00123 0.00000 -0.01668 -0.01672 2.09621 D28 2.11163 0.00002 0.00000 0.00041 0.00034 2.11196 D29 -0.00029 0.00000 0.00000 0.00006 0.00006 -0.00023 D30 -2.05848 -0.00121 0.00000 -0.01633 -0.01644 -2.07492 D31 -2.11340 0.00124 0.00000 0.01684 0.01688 -2.09652 D32 2.05787 0.00121 0.00000 0.01649 0.01660 2.07448 D33 -0.00032 0.00000 0.00000 0.00010 0.00010 -0.00022 D34 0.95506 0.00015 0.00000 0.00562 0.00576 0.96082 D35 -1.03861 -0.00120 0.00000 -0.01528 -0.01520 -1.05381 D36 3.11785 -0.00020 0.00000 0.00004 0.00019 3.11804 D37 3.08443 0.00087 0.00000 0.01397 0.01400 3.09844 D38 1.09076 -0.00048 0.00000 -0.00694 -0.00696 1.08380 D39 -1.03596 0.00052 0.00000 0.00838 0.00843 -1.02753 D40 -1.16858 0.00020 0.00000 0.00835 0.00836 -1.16022 D41 3.12094 -0.00115 0.00000 -0.01255 -0.01260 3.10833 D42 0.99421 -0.00015 0.00000 0.00277 0.00279 0.99700 D43 -1.00366 -0.00087 0.00000 -0.00823 -0.00832 -1.01198 D44 2.12292 -0.00019 0.00000 -0.00370 -0.00381 2.11911 D45 1.03128 -0.00087 0.00000 -0.00314 -0.00291 1.02838 D46 -2.12532 -0.00019 0.00000 0.00139 0.00161 -2.12371 D47 -3.13965 -0.00112 0.00000 -0.01291 -0.01279 3.13074 D48 -0.01307 -0.00045 0.00000 -0.00838 -0.00828 -0.02135 D49 1.03525 0.00224 0.00000 0.01955 0.01946 1.05472 D50 -0.99471 0.00199 0.00000 0.00075 0.00059 -0.99412 D51 -3.02046 -0.00107 0.00000 -0.05160 -0.05104 -3.07150 D52 -0.97680 0.00051 0.00000 0.00055 0.00041 -0.97639 D53 -3.00677 0.00026 0.00000 -0.01825 -0.01847 -3.02523 D54 1.25068 -0.00280 0.00000 -0.07060 -0.07010 1.18058 D55 -3.11920 0.00130 0.00000 0.01233 0.01225 -3.10695 D56 1.13402 0.00105 0.00000 -0.00647 -0.00662 1.12740 D57 -0.89172 -0.00201 0.00000 -0.05882 -0.05826 -0.94998 D58 -0.00020 0.00000 0.00000 0.00025 0.00025 0.00006 D59 3.12465 0.00085 0.00000 0.00584 0.00563 3.13029 D60 -3.12554 -0.00083 0.00000 -0.00527 -0.00506 -3.13060 D61 -0.00069 0.00001 0.00000 0.00032 0.00032 -0.00037 D62 -1.75039 -0.00345 0.00000 -0.02900 -0.02912 -1.77951 D63 2.33074 0.00478 0.00000 0.04371 0.04415 2.37490 D64 0.32256 0.00048 0.00000 -0.00148 -0.00130 0.32126 D65 1.75081 0.00344 0.00000 0.02888 0.02900 1.77981 D66 -2.33036 -0.00479 0.00000 -0.04380 -0.04424 -2.37460 D67 -0.32223 -0.00048 0.00000 0.00141 0.00123 -0.32100 D68 0.00027 0.00000 0.00000 -0.00007 -0.00007 0.00021 D69 2.10126 0.00323 0.00000 0.04060 0.04043 2.14169 D70 -2.20418 0.00444 0.00000 0.07595 0.07562 -2.12857 D71 -2.10051 -0.00323 0.00000 -0.04076 -0.04060 -2.14111 D72 0.00047 0.00000 0.00000 -0.00010 -0.00010 0.00038 D73 1.97822 0.00121 0.00000 0.03526 0.03508 2.01330 D74 2.20483 -0.00444 0.00000 -0.07608 -0.07574 2.12909 D75 -1.97737 -0.00121 0.00000 -0.03541 -0.03524 -2.01261 D76 0.00038 0.00000 0.00000 -0.00006 -0.00006 0.00032 D77 -1.88104 -0.00143 0.00000 -0.01805 -0.01812 -1.89916 D78 0.19577 -0.00027 0.00000 -0.00325 -0.00311 0.19266 D79 2.29493 -0.00108 0.00000 -0.01865 -0.01948 2.27545 D80 1.88034 0.00143 0.00000 0.01819 0.01826 1.89860 D81 -0.19655 0.00028 0.00000 0.00341 0.00327 -0.19328 D82 -2.29567 0.00108 0.00000 0.01881 0.01965 -2.27602 Item Value Threshold Converged? Maximum Force 0.013088 0.000450 NO RMS Force 0.003037 0.000300 NO Maximum Displacement 0.133576 0.001800 NO RMS Displacement 0.023891 0.001200 NO Predicted change in Energy=-4.215719D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.794022 1.291868 -0.026281 2 6 0 0.697493 0.777644 1.434115 3 6 0 0.697345 -0.775735 1.435127 4 6 0 0.793637 -1.291992 -0.024587 5 6 0 2.021905 -0.668968 -0.664788 6 6 0 2.022066 0.667622 -0.665689 7 1 0 2.818873 -1.287885 -1.068539 8 1 0 2.819351 1.285775 -1.069990 9 6 0 -2.312359 0.000274 0.310131 10 6 0 -0.431540 0.774273 -0.822003 11 6 0 -0.431655 -0.775151 -0.821131 12 1 0 -2.189528 0.000681 1.400480 13 1 0 -3.369463 0.000309 0.031097 14 8 0 -1.696295 -1.151171 -0.250321 15 8 0 -1.695914 1.151135 -0.251140 16 1 0 -0.413342 1.188677 -1.833747 17 1 0 -0.413197 -1.190673 -1.832415 18 1 0 0.819359 -2.384963 -0.049689 19 1 0 0.820055 2.384795 -0.053010 20 1 0 -0.207726 1.182008 1.899718 21 1 0 1.545355 1.172179 2.003507 22 1 0 -0.207837 -1.179347 1.901455 23 1 0 1.545265 -1.169666 2.004853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551290 0.000000 3 C 2.533780 1.553379 0.000000 4 C 2.583860 2.533860 1.551308 0.000000 5 C 2.400055 2.872655 2.485055 1.518769 0.000000 6 C 1.518755 2.485110 2.872558 2.400028 1.336590 7 H 3.441141 3.876846 3.321373 2.278472 1.086845 8 H 2.278447 3.321297 3.876640 3.441113 2.149680 9 C 3.380975 3.305580 3.305468 3.380710 4.492682 10 C 1.550187 2.522855 2.961678 2.531083 2.850798 11 C 2.531133 2.961804 2.522962 1.550144 2.460828 12 H 3.550265 2.989933 2.989659 3.549802 4.738136 13 H 4.359590 4.371824 4.371781 4.359420 5.477138 14 O 3.495756 3.505407 2.951474 2.504107 3.772177 15 O 2.504027 2.950929 3.504855 3.495434 4.160055 16 H 2.176077 3.475892 3.972163 3.299026 3.278374 17 H 3.298865 3.972169 3.475961 2.175995 2.750501 18 H 3.676992 3.495512 2.192983 1.093562 2.183828 19 H 1.093564 2.193056 3.495505 3.676991 3.338290 20 H 2.173715 1.095316 2.206299 3.290342 3.869632 21 H 2.167686 1.094867 2.199215 3.278777 3.276693 22 H 3.290409 2.206319 1.095317 2.173771 3.437708 23 H 3.278570 2.199198 1.094869 2.167611 2.757693 6 7 8 9 10 6 C 0.000000 7 H 2.149697 0.000000 8 H 1.086846 2.573660 0.000000 9 C 4.492752 5.467140 5.467329 0.000000 10 C 2.460892 3.857261 3.300215 2.327720 0.000000 11 C 2.850702 3.300006 3.857250 2.327678 1.549424 12 H 4.738290 5.730667 5.730930 1.097246 2.937413 13 H 5.477171 6.415929 6.416092 1.093311 3.155660 14 O 4.160138 4.590743 5.196309 1.421079 2.373554 15 O 3.772136 5.196178 4.590889 1.421095 1.437551 16 H 2.750831 4.143201 3.323110 3.100771 1.093476 17 H 3.277960 3.322535 4.142880 3.100915 2.209589 18 H 3.338298 2.497938 4.302940 3.953034 3.484535 19 H 2.183778 4.302923 2.497854 3.953458 2.179822 20 H 3.437713 4.906243 4.241830 2.890115 2.761178 21 H 2.757976 4.136572 3.329016 4.372967 3.471304 22 H 3.869624 4.241889 4.906136 2.890127 3.359151 23 H 3.276394 3.328933 4.136078 4.372883 3.959516 11 12 13 14 15 11 C 0.000000 12 H 2.937276 0.000000 13 H 3.155685 1.807610 0.000000 14 O 1.437544 2.072483 2.050510 0.000000 15 O 2.373567 2.072449 2.050567 2.302306 0.000000 16 H 2.209603 3.876389 3.691682 3.102918 2.037412 17 H 1.093479 3.876376 3.691968 2.037382 3.103202 18 H 2.179828 4.104593 4.821024 2.809094 4.344096 19 H 3.484543 4.105389 4.821298 4.344423 2.809141 20 H 3.359112 2.360575 3.858075 3.504601 2.615692 21 H 3.959702 3.960480 5.423939 4.581047 3.948380 22 H 2.761511 2.360201 3.858200 2.616571 3.504167 23 H 3.471316 3.960260 5.423938 3.948907 4.580487 16 17 18 19 20 16 H 0.000000 17 H 2.379351 0.000000 18 H 4.180110 2.474598 0.000000 19 H 2.474468 4.179852 4.769759 0.000000 20 H 3.739129 4.427262 4.192656 2.513200 0.000000 21 H 4.308281 4.912565 4.170844 2.495147 1.756178 22 H 4.427359 3.739531 2.513086 4.192804 2.361356 23 H 4.912512 4.308207 2.495001 4.170722 2.935030 21 22 23 21 H 0.000000 22 H 2.934923 0.000000 23 H 2.341845 1.756175 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 -0.799639 -1.291898 -0.029149 2 6 0 -0.703335 -0.777321 1.431137 3 6 0 -0.703245 0.776058 1.431777 4 6 0 -0.799354 1.291962 -0.028074 5 6 0 -2.027508 0.668738 -0.668297 6 6 0 -2.027618 -0.667852 -0.668878 7 1 0 -2.824444 1.287528 -1.072307 8 1 0 -2.824823 -1.286132 -1.073143 9 6 0 2.306645 -0.000105 0.307387 10 6 0 0.426014 -0.774446 -0.824824 11 6 0 0.426069 0.774977 -0.824323 12 1 0 2.183662 -0.000256 1.397719 13 1 0 3.363788 -0.000166 0.028501 14 8 0 1.690616 1.151183 -0.253426 15 8 0 1.690323 -1.151124 -0.253694 16 1 0 0.407973 -1.189093 -1.836472 17 1 0 0.407737 1.190257 -1.835709 18 1 0 -0.825113 2.384926 -0.053440 19 1 0 -0.825627 -2.384832 -0.055621 20 1 0 0.201835 -1.181540 1.896963 21 1 0 -1.551261 -1.171752 2.000505 22 1 0 0.201855 1.179816 1.898136 23 1 0 -1.551260 1.170093 2.001291 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0131621 1.1749563 1.0760851 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 675.8585543081 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.28D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\2\exo product min B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000116 0.000211 -0.000018 Ang= 0.03 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) = -500.584501500 A.U. after 11 cycles NFock= 11 Conv=0.57D-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 0.000822870 0.000364664 -0.001076080 2 6 0.000467217 0.000841659 0.001467522 3 6 0.000472238 -0.000844182 0.001467550 4 6 0.000840053 -0.000365756 -0.001054272 5 6 -0.002344426 -0.003876965 0.000500917 6 6 -0.002318319 0.003876042 0.000516937 7 1 0.000594703 0.000878296 -0.000146924 8 1 0.000586224 -0.000877871 -0.000160141 9 6 0.008417658 -0.000002467 -0.007948178 10 6 -0.004576459 0.002814211 0.001436444 11 6 -0.004586451 -0.002806340 0.001420674 12 1 -0.001886612 0.000000212 0.002513476 13 1 -0.002141410 0.000003094 0.001959565 14 8 0.002402742 0.005043514 0.000432641 15 8 0.002391791 -0.005046329 0.000425240 16 1 0.000664768 -0.000474712 -0.000640372 17 1 0.000661482 0.000473850 -0.000637396 18 1 -0.000144616 -0.000329107 0.000207714 19 1 -0.000145055 0.000328161 0.000219445 20 1 -0.000183827 -0.000444689 -0.000573069 21 1 0.000098050 -0.000521982 0.000118780 22 1 -0.000186541 0.000444649 -0.000573858 23 1 0.000093918 0.000522049 0.000123383 ------------------------------------------------------------------- Cartesian Forces: Max 0.008417658 RMS 0.002203364 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005112599 RMS 0.000931201 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= -4.33D-03 DEPred=-4.22D-03 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 2.89D-01 DXNew= 5.0454D-01 8.6799D-01 Trust test= 1.03D+00 RLast= 2.89D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00365 0.00615 0.01136 0.01260 0.01606 Eigenvalues --- 0.01845 0.01948 0.02881 0.03129 0.03601 Eigenvalues --- 0.04164 0.04406 0.04476 0.04915 0.04915 Eigenvalues --- 0.05176 0.05198 0.05458 0.06579 0.06941 Eigenvalues --- 0.07474 0.07642 0.07770 0.07806 0.08189 Eigenvalues --- 0.08429 0.08831 0.09162 0.10046 0.10240 Eigenvalues --- 0.11749 0.12066 0.12162 0.15552 0.15994 Eigenvalues --- 0.16328 0.19021 0.20795 0.23703 0.24189 Eigenvalues --- 0.25244 0.25776 0.27137 0.27760 0.27793 Eigenvalues --- 0.29954 0.32055 0.32909 0.32928 0.32945 Eigenvalues --- 0.33109 0.33158 0.33250 0.33287 0.33747 Eigenvalues --- 0.34368 0.35005 0.36129 0.36215 0.36264 Eigenvalues --- 0.39357 0.39449 0.51660 RFO step: Lambda=-5.92704217D-04 EMin= 3.65412653D-03 Quartic linear search produced a step of 0.10652. Iteration 1 RMS(Cart)= 0.00896511 RMS(Int)= 0.00009068 Iteration 2 RMS(Cart)= 0.00007474 RMS(Int)= 0.00004040 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93151 0.00116 0.00012 0.00437 0.00448 2.93599 R2 2.87003 -0.00170 0.00020 -0.00624 -0.00604 2.86399 R3 2.92943 -0.00015 -0.00074 -0.00010 -0.00083 2.92860 R4 2.06654 0.00032 -0.00273 0.00188 -0.00085 2.06568 R5 2.93546 0.00055 0.00185 0.00091 0.00272 2.93818 R6 2.06985 -0.00026 -0.00191 -0.00029 -0.00220 2.06765 R7 2.06900 -0.00005 -0.00176 0.00035 -0.00141 2.06759 R8 2.93155 0.00116 0.00012 0.00435 0.00446 2.93601 R9 2.06985 -0.00025 -0.00190 -0.00029 -0.00219 2.06766 R10 2.06900 -0.00005 -0.00176 0.00035 -0.00141 2.06759 R11 2.87006 -0.00170 0.00020 -0.00625 -0.00605 2.86401 R12 2.92935 -0.00014 -0.00072 -0.00006 -0.00077 2.92857 R13 2.06653 0.00032 -0.00272 0.00188 -0.00084 2.06569 R14 2.52579 0.00266 -0.00110 0.00541 0.00431 2.53010 R15 2.05384 -0.00001 0.00175 -0.00054 0.00121 2.05505 R16 2.05384 -0.00001 0.00174 -0.00054 0.00120 2.05505 R17 2.07349 0.00229 -0.00037 0.00759 0.00721 2.08071 R18 2.06606 0.00157 -0.00123 0.00550 0.00427 2.07033 R19 2.68545 -0.00401 -0.00352 -0.01164 -0.01512 2.67033 R20 2.68548 -0.00402 -0.00352 -0.01165 -0.01513 2.67035 R21 2.92799 0.00059 -0.00162 0.00650 0.00487 2.93286 R22 2.71658 -0.00511 -0.00127 -0.01360 -0.01488 2.70170 R23 2.06637 0.00042 -0.00267 0.00221 -0.00046 2.06591 R24 2.71656 -0.00511 -0.00126 -0.01360 -0.01487 2.70169 R25 2.06638 0.00042 -0.00268 0.00220 -0.00048 2.06589 A1 1.88642 0.00004 0.00133 -0.00066 0.00068 1.88709 A2 1.90007 0.00007 -0.00077 0.00005 -0.00072 1.89936 A3 1.93455 -0.00007 0.00033 -0.00016 0.00014 1.93469 A4 1.86076 -0.00064 0.00163 -0.00654 -0.00492 1.85584 A5 1.96194 0.00033 -0.00135 0.00452 0.00318 1.96511 A6 1.91768 0.00024 -0.00108 0.00242 0.00134 1.91903 A7 1.90933 0.00012 -0.00111 0.00220 0.00108 1.91041 A8 1.90628 -0.00026 -0.00007 -0.00453 -0.00460 1.90168 A9 1.89858 0.00035 -0.00140 0.00602 0.00463 1.90322 A10 1.94854 -0.00018 0.00132 -0.00536 -0.00406 1.94447 A11 1.93916 -0.00030 0.00105 -0.00282 -0.00178 1.93737 A12 1.86074 0.00028 0.00018 0.00473 0.00490 1.86564 A13 1.90940 0.00011 -0.00112 0.00215 0.00103 1.91043 A14 1.94856 -0.00018 0.00132 -0.00538 -0.00409 1.94448 A15 1.93913 -0.00030 0.00106 -0.00279 -0.00175 1.93738 A16 1.90634 -0.00025 -0.00006 -0.00455 -0.00461 1.90172 A17 1.89846 0.00036 -0.00139 0.00610 0.00471 1.90317 A18 1.86073 0.00028 0.00018 0.00472 0.00489 1.86562 A19 1.88633 0.00005 0.00133 -0.00059 0.00074 1.88706 A20 1.90021 0.00007 -0.00077 -0.00002 -0.00079 1.89942 A21 1.93442 -0.00006 0.00034 -0.00007 0.00024 1.93466 A22 1.86071 -0.00064 0.00164 -0.00654 -0.00490 1.85581 A23 1.96200 0.00033 -0.00136 0.00448 0.00313 1.96512 A24 1.91775 0.00023 -0.00108 0.00237 0.00129 1.91904 A25 1.99391 0.00013 -0.00063 0.00299 0.00235 1.99626 A26 2.11299 0.00102 0.00350 0.00495 0.00844 2.12143 A27 2.17624 -0.00116 -0.00287 -0.00800 -0.01087 2.16536 A28 1.99396 0.00013 -0.00063 0.00295 0.00232 1.99627 A29 2.11297 0.00102 0.00350 0.00496 0.00845 2.12142 A30 2.17620 -0.00116 -0.00287 -0.00797 -0.01084 2.16536 A31 1.94105 -0.00226 -0.00803 -0.02230 -0.03032 1.91073 A32 1.92163 0.00034 0.00102 0.00507 0.00604 1.92766 A33 1.92156 0.00034 0.00103 0.00508 0.00605 1.92761 A34 1.89498 0.00030 0.00228 0.00485 0.00699 1.90197 A35 1.89504 0.00030 0.00228 0.00482 0.00696 1.90200 A36 1.88848 0.00106 0.00190 0.00313 0.00496 1.89344 A37 1.91098 0.00026 -0.00038 0.00170 0.00130 1.91228 A38 1.98666 -0.00027 0.00384 -0.00715 -0.00332 1.98334 A39 1.91266 0.00003 -0.00408 0.00249 -0.00176 1.91091 A40 1.83575 -0.00052 -0.00007 -0.00254 -0.00265 1.83311 A41 1.96005 -0.00020 -0.00338 -0.00309 -0.00658 1.95347 A42 1.85742 0.00069 0.00456 0.00826 0.01291 1.87033 A43 1.91096 0.00026 -0.00038 0.00170 0.00130 1.91227 A44 1.98681 -0.00028 0.00383 -0.00720 -0.00337 1.98344 A45 1.91260 0.00003 -0.00408 0.00251 -0.00174 1.91086 A46 1.83575 -0.00052 -0.00007 -0.00254 -0.00265 1.83309 A47 1.96003 -0.00020 -0.00339 -0.00305 -0.00655 1.95348 A48 1.85738 0.00069 0.00457 0.00827 0.01292 1.87030 A49 1.90290 -0.00003 -0.00083 -0.00116 -0.00195 1.90095 A50 1.90293 -0.00003 -0.00083 -0.00118 -0.00197 1.90096 D1 -0.96066 0.00027 -0.00061 0.00463 0.00400 -0.95666 D2 -3.09817 0.00058 -0.00150 0.01276 0.01126 -3.08691 D3 1.16044 0.00019 -0.00090 0.00627 0.00538 1.16581 D4 1.05399 -0.00043 0.00161 -0.00341 -0.00181 1.05218 D5 -1.08351 -0.00012 0.00073 0.00472 0.00544 -1.07807 D6 -3.10809 -0.00051 0.00133 -0.00177 -0.00044 -3.10853 D7 -3.11795 -0.00013 -0.00003 -0.00048 -0.00052 -3.11847 D8 1.02773 0.00018 -0.00091 0.00765 0.00673 1.03446 D9 -0.99685 -0.00021 -0.00031 0.00116 0.00086 -0.99600 D10 1.01191 -0.00027 0.00084 -0.00426 -0.00341 1.00850 D11 -2.11878 -0.00011 0.00036 0.00173 0.00212 -2.11666 D12 -1.02835 -0.00004 0.00026 -0.00060 -0.00038 -1.02873 D13 2.12415 0.00012 -0.00022 0.00539 0.00515 2.12930 D14 -3.13063 -0.00010 0.00131 -0.00197 -0.00068 -3.13130 D15 0.02187 0.00006 0.00083 0.00402 0.00486 0.02673 D16 -1.05510 0.00034 -0.00206 0.00376 0.00171 -1.05338 D17 0.99367 -0.00032 -0.00004 -0.00276 -0.00281 0.99086 D18 3.07104 0.00040 0.00545 0.00485 0.01023 3.08127 D19 0.97607 0.00008 -0.00003 -0.00045 -0.00045 0.97562 D20 3.02484 -0.00057 0.00199 -0.00697 -0.00497 3.01987 D21 -1.18098 0.00014 0.00748 0.00064 0.00807 -1.17291 D22 3.10654 0.00023 -0.00128 0.00242 0.00115 3.10770 D23 -1.12787 -0.00042 0.00073 -0.00411 -0.00337 -1.13124 D24 0.94949 0.00029 0.00623 0.00350 0.00967 0.95916 D25 -0.00009 0.00000 0.00001 0.00005 0.00005 -0.00004 D26 -2.11228 0.00036 -0.00002 0.00781 0.00779 -2.10449 D27 2.09621 0.00033 -0.00178 0.00727 0.00548 2.10169 D28 2.11196 -0.00036 0.00004 -0.00765 -0.00762 2.10435 D29 -0.00023 0.00000 0.00001 0.00011 0.00012 -0.00011 D30 -2.07492 -0.00003 -0.00175 -0.00043 -0.00219 -2.07711 D31 -2.09652 -0.00033 0.00180 -0.00710 -0.00529 -2.10181 D32 2.07448 0.00003 0.00177 0.00067 0.00245 2.07692 D33 -0.00022 0.00000 0.00001 0.00012 0.00014 -0.00008 D34 0.96082 -0.00027 0.00061 -0.00472 -0.00410 0.95672 D35 -1.05381 0.00043 -0.00162 0.00331 0.00170 -1.05211 D36 3.11804 0.00014 0.00002 0.00043 0.00047 3.11850 D37 3.09844 -0.00058 0.00149 -0.01292 -0.01142 3.08701 D38 1.08380 0.00012 -0.00074 -0.00488 -0.00562 1.07818 D39 -1.02753 -0.00018 0.00090 -0.00777 -0.00686 -1.03439 D40 -1.16022 -0.00019 0.00089 -0.00641 -0.00553 -1.16575 D41 3.10833 0.00051 -0.00134 0.00162 0.00027 3.10861 D42 0.99700 0.00021 0.00030 -0.00126 -0.00096 0.99604 D43 -1.01198 0.00027 -0.00089 0.00436 0.00347 -1.00851 D44 2.11911 0.00010 -0.00041 -0.00197 -0.00240 2.11671 D45 1.02838 0.00004 -0.00031 0.00066 0.00039 1.02876 D46 -2.12371 -0.00013 0.00017 -0.00567 -0.00549 -2.12920 D47 3.13074 0.00010 -0.00136 0.00194 0.00060 3.13134 D48 -0.02135 -0.00006 -0.00088 -0.00438 -0.00527 -0.02663 D49 1.05472 -0.00034 0.00207 -0.00356 -0.00149 1.05322 D50 -0.99412 0.00032 0.00006 0.00300 0.00307 -0.99106 D51 -3.07150 -0.00040 -0.00544 -0.00459 -0.00996 -3.08146 D52 -0.97639 -0.00008 0.00004 0.00061 0.00062 -0.97577 D53 -3.02523 0.00057 -0.00197 0.00717 0.00518 -3.02005 D54 1.18058 -0.00014 -0.00747 -0.00043 -0.00784 1.17274 D55 -3.10695 -0.00023 0.00131 -0.00218 -0.00089 -3.10784 D56 1.12740 0.00043 -0.00071 0.00438 0.00367 1.13106 D57 -0.94998 -0.00029 -0.00621 -0.00322 -0.00936 -0.95934 D58 0.00006 0.00000 0.00003 -0.00007 -0.00005 0.00001 D59 3.13029 -0.00015 0.00060 -0.00622 -0.00560 3.12469 D60 -3.13060 0.00015 -0.00054 0.00642 0.00586 -3.12474 D61 -0.00037 0.00000 0.00003 0.00028 0.00031 -0.00006 D62 -1.77951 -0.00102 -0.00310 0.00093 -0.00221 -1.78173 D63 2.37490 0.00137 0.00470 0.02219 0.02698 2.40188 D64 0.32126 0.00025 -0.00014 0.01207 0.01198 0.33324 D65 1.77981 0.00102 0.00309 -0.00105 0.00208 1.78189 D66 -2.37460 -0.00137 -0.00471 -0.02232 -0.02712 -2.40172 D67 -0.32100 -0.00026 0.00013 -0.01219 -0.01210 -0.33311 D68 0.00021 0.00000 -0.00001 -0.00011 -0.00011 0.00009 D69 2.14169 -0.00050 0.00431 -0.00928 -0.00499 2.13670 D70 -2.12857 -0.00008 0.00805 -0.00245 0.00557 -2.12300 D71 -2.14111 0.00050 -0.00432 0.00901 0.00470 -2.13641 D72 0.00038 0.00000 -0.00001 -0.00017 -0.00018 0.00020 D73 2.01330 0.00041 0.00374 0.00667 0.01038 2.02369 D74 2.12909 0.00008 -0.00807 0.00219 -0.00584 2.12325 D75 -2.01261 -0.00041 -0.00375 -0.00699 -0.01072 -2.02333 D76 0.00032 0.00000 -0.00001 -0.00015 -0.00016 0.00016 D77 -1.89916 0.00016 -0.00193 0.01035 0.00839 -1.89078 D78 0.19266 -0.00002 -0.00033 0.00671 0.00637 0.19903 D79 2.27545 -0.00018 -0.00208 0.00587 0.00367 2.27912 D80 1.89860 -0.00016 0.00195 -0.01010 -0.00812 1.89048 D81 -0.19328 0.00002 0.00035 -0.00643 -0.00608 -0.19935 D82 -2.27602 0.00018 0.00209 -0.00562 -0.00341 -2.27944 Item Value Threshold Converged? Maximum Force 0.005113 0.000450 NO RMS Force 0.000931 0.000300 NO Maximum Displacement 0.059700 0.001800 NO RMS Displacement 0.008980 0.001200 NO Predicted change in Energy=-3.414568D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.790929 1.294909 -0.027571 2 6 0 0.691575 0.778306 1.434315 3 6 0 0.691429 -0.776512 1.435321 4 6 0 0.790628 -1.295053 -0.025897 5 6 0 2.014073 -0.670061 -0.665825 6 6 0 2.014219 0.668808 -0.666693 7 1 0 2.819279 -1.279566 -1.069269 8 1 0 2.819585 1.277612 -1.070878 9 6 0 -2.291646 0.000349 0.310417 10 6 0 -0.431778 0.775536 -0.825672 11 6 0 -0.431909 -0.776464 -0.824736 12 1 0 -2.168754 0.000904 1.404599 13 1 0 -3.358843 0.000348 0.062689 14 8 0 -1.689080 -1.146729 -0.253427 15 8 0 -1.688773 1.146720 -0.254562 16 1 0 -0.405246 1.183140 -1.839728 17 1 0 -0.405286 -1.185298 -1.838286 18 1 0 0.815855 -2.387610 -0.050115 19 1 0 0.816396 2.387423 -0.053246 20 1 0 -0.218532 1.178100 1.891522 21 1 0 1.535316 1.170757 2.009804 22 1 0 -0.218709 -1.175546 1.893144 23 1 0 1.535141 -1.168384 2.011246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553660 0.000000 3 C 2.537861 1.554818 0.000000 4 C 2.589962 2.537882 1.553667 0.000000 5 C 2.400949 2.873561 2.485062 1.515566 0.000000 6 C 1.515559 2.485077 2.873532 2.400947 1.338870 7 H 3.439079 3.876841 3.324723 2.281292 1.087484 8 H 2.281279 3.324714 3.876791 3.439078 2.146240 9 C 3.360415 3.281459 3.281411 3.360295 4.465615 10 C 1.549750 2.523781 2.963535 2.534020 2.845609 11 C 2.534046 2.963585 2.523836 1.549734 2.453447 12 H 3.533451 2.964240 2.964112 3.533236 4.715176 13 H 4.347947 4.346546 4.346531 4.347875 5.463370 14 O 3.487556 3.495962 2.942066 2.494538 3.756411 15 O 2.494475 2.941783 3.495695 3.487401 4.144985 16 H 2.174222 3.476530 3.971005 3.295685 3.265809 17 H 3.295610 3.970990 3.476549 2.174169 2.737413 18 H 3.682672 3.498857 2.194912 1.093116 2.182842 19 H 1.093112 2.194920 3.498847 3.682667 3.340343 20 H 2.171537 1.094152 2.203782 3.288066 3.865262 21 H 2.172653 1.094123 2.198643 3.283117 3.282805 22 H 3.288110 2.203788 1.094158 2.171580 3.433534 23 H 3.283053 2.198648 1.094122 2.172624 2.764853 6 7 8 9 10 6 C 0.000000 7 H 2.146241 0.000000 8 H 1.087484 2.557179 0.000000 9 C 4.465653 5.446400 5.446472 0.000000 10 C 2.453481 3.853850 3.299025 2.313163 0.000000 11 C 2.845582 3.298960 3.853833 2.313143 1.552001 12 H 4.715253 5.713151 5.713273 1.101062 2.931084 13 H 5.463391 6.410047 6.410097 1.095572 3.155600 14 O 4.145044 4.583508 5.183986 1.413079 2.367145 15 O 3.756382 5.183932 4.583535 1.413090 1.429679 16 H 2.737583 4.129902 3.316562 3.095259 1.093231 17 H 3.265631 3.316337 4.129725 3.095325 2.207025 18 H 3.340350 2.506022 4.300086 3.935593 3.487631 19 H 2.182827 4.300075 2.505997 3.935772 2.180082 20 H 3.433514 4.902520 4.244511 2.860907 2.755118 21 H 2.764947 4.139243 3.339366 4.347805 3.473555 22 H 3.865279 4.244536 4.902514 2.860913 3.353220 23 H 3.282704 3.339303 4.139104 4.347764 3.961780 11 12 13 14 15 11 C 0.000000 12 H 2.931018 0.000000 13 H 3.155614 1.793610 0.000000 14 O 1.429674 2.072728 2.050323 0.000000 15 O 2.367159 2.072701 2.050354 2.293449 0.000000 16 H 2.207027 3.877280 3.707011 3.097236 2.039980 17 H 1.093224 3.877267 3.707151 2.039949 3.097391 18 H 2.180079 4.090119 4.810735 2.802823 4.336640 19 H 3.487641 4.090465 4.810841 4.336786 2.802810 20 H 3.353193 2.329430 3.820115 3.488287 2.601590 21 H 3.961851 3.931280 5.395730 4.570524 3.939883 22 H 2.755285 2.329245 3.820174 2.602036 3.488072 23 H 3.473569 3.931169 5.395728 3.940154 4.570253 16 17 18 19 20 16 H 0.000000 17 H 2.368439 0.000000 18 H 4.176609 2.476751 0.000000 19 H 2.476737 4.176507 4.775033 0.000000 20 H 3.735922 4.419502 4.189772 2.513098 0.000000 21 H 4.311013 4.911693 4.174070 2.500659 1.757848 22 H 4.419563 3.736105 2.513101 4.189824 2.353646 23 H 4.911697 4.310967 2.500618 4.174024 2.931840 21 22 23 21 H 0.000000 22 H 2.931784 0.000000 23 H 2.339141 1.757837 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 -0.796136 -1.294965 -0.027988 2 6 0 -0.695309 -0.777694 1.433561 3 6 0 -0.695264 0.777124 1.433863 4 6 0 -0.796003 1.294997 -0.027486 5 6 0 -2.020066 0.669636 -0.665870 6 6 0 -2.020126 -0.669234 -0.666131 7 1 0 -2.825728 1.278906 -1.068759 8 1 0 -2.825867 -1.278273 -1.069211 9 6 0 2.286701 -0.000051 0.306237 10 6 0 0.425713 -0.775874 -0.827584 11 6 0 0.425744 0.776126 -0.827350 12 1 0 2.164936 -0.000119 1.400545 13 1 0 3.353642 -0.000093 0.057409 14 8 0 1.683478 1.146732 -0.257505 15 8 0 1.683321 -1.146717 -0.257602 16 1 0 0.398163 -1.183939 -1.841427 17 1 0 0.398049 1.184500 -1.841057 18 1 0 -0.821327 2.387541 -0.052172 19 1 0 -0.821558 -2.387492 -0.053142 20 1 0 0.215295 -1.177221 1.890011 21 1 0 -1.538431 -1.169940 2.010097 22 1 0 0.215319 1.176425 1.890568 23 1 0 -1.538408 1.169202 2.010480 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115829 1.1830287 1.0837407 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 677.1230601900 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.21D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\2\exo product min B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000101 -0.000753 -0.000014 Ang= 0.09 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) = -500.584850455 A.U. after 10 cycles NFock= 10 Conv=0.37D-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 0.001106152 -0.000596125 -0.000417077 2 6 0.000144967 -0.000265947 -0.000114385 3 6 0.000141892 0.000262615 -0.000115359 4 6 0.001111456 0.000590361 -0.000410133 5 6 0.000025365 -0.001069821 0.000233676 6 6 0.000029957 0.001069396 0.000234321 7 1 -0.000188361 0.000434192 0.000046511 8 1 -0.000189256 -0.000434508 0.000044501 9 6 -0.000281261 0.000002277 -0.000577769 10 6 -0.000806039 0.001280719 0.000980492 11 6 -0.000809318 -0.001272815 0.000978213 12 1 0.000038535 -0.000001152 0.000822145 13 1 -0.000830980 0.000000962 0.000008450 14 8 0.000557890 0.001249383 -0.000658952 15 8 0.000552237 -0.001253854 -0.000665855 16 1 -0.000136846 0.000280615 -0.000621150 17 1 -0.000138233 -0.000281454 -0.000625006 18 1 -0.000148226 -0.000601540 0.000172401 19 1 -0.000148403 0.000604278 0.000173890 20 1 -0.000333821 0.000115154 0.000195805 21 1 0.000317405 -0.000006645 0.000060463 22 1 -0.000332891 -0.000114202 0.000192249 23 1 0.000317780 0.000008111 0.000062570 ------------------------------------------------------------------- Cartesian Forces: Max 0.001280719 RMS 0.000561980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000836544 RMS 0.000281990 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= -3.49D-04 DEPred=-3.41D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 8.51D-02 DXNew= 8.4853D-01 2.5521D-01 Trust test= 1.02D+00 RLast= 8.51D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00365 0.00615 0.01127 0.01279 0.01608 Eigenvalues --- 0.01831 0.01970 0.02798 0.03131 0.03616 Eigenvalues --- 0.04183 0.04407 0.04465 0.04929 0.04972 Eigenvalues --- 0.05201 0.05205 0.05545 0.06555 0.06884 Eigenvalues --- 0.07452 0.07644 0.07760 0.07799 0.08198 Eigenvalues --- 0.08456 0.08765 0.08871 0.10195 0.10268 Eigenvalues --- 0.11830 0.12032 0.12238 0.14978 0.15985 Eigenvalues --- 0.16309 0.19024 0.20782 0.23680 0.24183 Eigenvalues --- 0.25474 0.25786 0.27278 0.27766 0.27804 Eigenvalues --- 0.30067 0.32622 0.32910 0.32942 0.32947 Eigenvalues --- 0.33112 0.33158 0.33253 0.33287 0.33742 Eigenvalues --- 0.34292 0.35731 0.36092 0.36215 0.36754 Eigenvalues --- 0.38164 0.39337 0.51232 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.64126025D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.02880 -0.02880 Iteration 1 RMS(Cart)= 0.00482745 RMS(Int)= 0.00000767 Iteration 2 RMS(Cart)= 0.00001021 RMS(Int)= 0.00000096 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000096 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93599 0.00016 0.00013 0.00074 0.00087 2.93686 R2 2.86399 -0.00029 -0.00017 -0.00110 -0.00127 2.86272 R3 2.92860 0.00082 -0.00002 0.00294 0.00291 2.93152 R4 2.06568 0.00060 -0.00002 0.00159 0.00157 2.06725 R5 2.93818 -0.00005 0.00008 -0.00018 -0.00010 2.93808 R6 2.06765 0.00040 -0.00006 0.00098 0.00091 2.06856 R7 2.06759 0.00027 -0.00004 0.00063 0.00059 2.06818 R8 2.93601 0.00016 0.00013 0.00072 0.00085 2.93686 R9 2.06766 0.00040 -0.00006 0.00097 0.00091 2.06857 R10 2.06759 0.00027 -0.00004 0.00063 0.00059 2.06818 R11 2.86401 -0.00029 -0.00017 -0.00110 -0.00128 2.86273 R12 2.92857 0.00083 -0.00002 0.00296 0.00294 2.93151 R13 2.06569 0.00059 -0.00002 0.00158 0.00156 2.06725 R14 2.53010 0.00053 0.00012 0.00128 0.00141 2.53150 R15 2.05505 -0.00040 0.00003 -0.00093 -0.00089 2.05415 R16 2.05505 -0.00040 0.00003 -0.00093 -0.00089 2.05415 R17 2.08071 0.00082 0.00021 0.00281 0.00301 2.08372 R18 2.07033 0.00081 0.00012 0.00256 0.00268 2.07301 R19 2.67033 -0.00015 -0.00044 -0.00137 -0.00181 2.66852 R20 2.67035 -0.00015 -0.00044 -0.00138 -0.00182 2.66854 R21 2.93286 0.00083 0.00014 0.00309 0.00323 2.93609 R22 2.70170 -0.00042 -0.00043 -0.00195 -0.00237 2.69933 R23 2.06591 0.00068 -0.00001 0.00186 0.00185 2.06776 R24 2.70169 -0.00042 -0.00043 -0.00194 -0.00237 2.69932 R25 2.06589 0.00068 -0.00001 0.00187 0.00186 2.06775 A1 1.88709 -0.00026 0.00002 -0.00169 -0.00167 1.88543 A2 1.89936 0.00022 -0.00002 0.00141 0.00139 1.90075 A3 1.93469 -0.00004 0.00000 -0.00146 -0.00146 1.93323 A4 1.85584 0.00005 -0.00014 0.00009 -0.00005 1.85579 A5 1.96511 0.00014 0.00009 0.00200 0.00209 1.96721 A6 1.91903 -0.00010 0.00004 -0.00030 -0.00026 1.91877 A7 1.91041 0.00009 0.00003 0.00037 0.00040 1.91081 A8 1.90168 0.00002 -0.00013 0.00081 0.00068 1.90236 A9 1.90322 -0.00006 0.00013 -0.00098 -0.00085 1.90237 A10 1.94447 -0.00007 -0.00012 0.00032 0.00020 1.94467 A11 1.93737 -0.00005 -0.00005 -0.00153 -0.00158 1.93579 A12 1.86564 0.00006 0.00014 0.00102 0.00116 1.86680 A13 1.91043 0.00009 0.00003 0.00036 0.00039 1.91081 A14 1.94448 -0.00007 -0.00012 0.00032 0.00020 1.94467 A15 1.93738 -0.00005 -0.00005 -0.00153 -0.00158 1.93580 A16 1.90172 0.00002 -0.00013 0.00079 0.00065 1.90238 A17 1.90317 -0.00006 0.00014 -0.00095 -0.00081 1.90235 A18 1.86562 0.00006 0.00014 0.00103 0.00117 1.86679 A19 1.88706 -0.00025 0.00002 -0.00167 -0.00165 1.88542 A20 1.89942 0.00022 -0.00002 0.00137 0.00135 1.90077 A21 1.93466 -0.00004 0.00001 -0.00144 -0.00143 1.93323 A22 1.85581 0.00005 -0.00014 0.00011 -0.00003 1.85578 A23 1.96512 0.00014 0.00009 0.00199 0.00208 1.96720 A24 1.91904 -0.00010 0.00004 -0.00031 -0.00027 1.91877 A25 1.99626 0.00005 0.00007 0.00038 0.00045 1.99671 A26 2.12143 0.00023 0.00024 0.00222 0.00246 2.12390 A27 2.16536 -0.00029 -0.00031 -0.00258 -0.00290 2.16247 A28 1.99627 0.00005 0.00007 0.00037 0.00044 1.99671 A29 2.12142 0.00024 0.00024 0.00223 0.00247 2.12390 A30 2.16536 -0.00029 -0.00031 -0.00258 -0.00289 2.16247 A31 1.91073 -0.00014 -0.00087 -0.00281 -0.00368 1.90705 A32 1.92766 0.00015 0.00017 0.00035 0.00052 1.92818 A33 1.92761 0.00015 0.00017 0.00037 0.00054 1.92816 A34 1.90197 0.00033 0.00020 0.00259 0.00279 1.90476 A35 1.90200 0.00033 0.00020 0.00258 0.00278 1.90477 A36 1.89344 -0.00081 0.00014 -0.00299 -0.00285 1.89059 A37 1.91228 -0.00015 0.00004 -0.00050 -0.00046 1.91182 A38 1.98334 0.00070 -0.00010 0.00580 0.00570 1.98905 A39 1.91091 -0.00011 -0.00005 -0.00089 -0.00095 1.90996 A40 1.83311 -0.00041 -0.00008 -0.00172 -0.00180 1.83130 A41 1.95347 0.00017 -0.00019 -0.00118 -0.00138 1.95210 A42 1.87033 -0.00020 0.00037 -0.00150 -0.00113 1.86920 A43 1.91227 -0.00015 0.00004 -0.00049 -0.00045 1.91182 A44 1.98344 0.00070 -0.00010 0.00575 0.00565 1.98909 A45 1.91086 -0.00011 -0.00005 -0.00087 -0.00093 1.90993 A46 1.83309 -0.00041 -0.00008 -0.00172 -0.00180 1.83130 A47 1.95348 0.00017 -0.00019 -0.00118 -0.00137 1.95211 A48 1.87030 -0.00020 0.00037 -0.00149 -0.00112 1.86918 A49 1.90095 0.00084 -0.00006 0.00365 0.00360 1.90455 A50 1.90096 0.00084 -0.00006 0.00365 0.00359 1.90455 D1 -0.95666 -0.00004 0.00012 -0.00043 -0.00031 -0.95698 D2 -3.08691 -0.00004 0.00032 -0.00157 -0.00124 -3.08816 D3 1.16581 -0.00009 0.00015 -0.00269 -0.00254 1.16328 D4 1.05218 0.00000 -0.00005 -0.00048 -0.00053 1.05165 D5 -1.07807 0.00000 0.00016 -0.00161 -0.00146 -1.07952 D6 -3.10853 -0.00005 -0.00001 -0.00274 -0.00275 -3.11128 D7 -3.11847 -0.00002 -0.00001 -0.00084 -0.00086 -3.11933 D8 1.03446 -0.00001 0.00019 -0.00198 -0.00179 1.03267 D9 -0.99600 -0.00006 0.00002 -0.00311 -0.00308 -0.99908 D10 1.00850 0.00004 -0.00010 0.00052 0.00042 1.00892 D11 -2.11666 0.00007 0.00006 -0.00070 -0.00064 -2.11729 D12 -1.02873 -0.00012 -0.00001 -0.00034 -0.00035 -1.02907 D13 2.12930 -0.00009 0.00015 -0.00156 -0.00141 2.12790 D14 -3.13130 -0.00011 -0.00002 -0.00120 -0.00123 -3.13253 D15 0.02673 -0.00008 0.00014 -0.00242 -0.00229 0.02444 D16 -1.05338 0.00015 0.00005 0.00104 0.00108 -1.05230 D17 0.99086 -0.00002 -0.00008 0.00215 0.00207 0.99293 D18 3.08127 0.00011 0.00029 0.00342 0.00372 3.08498 D19 0.97562 -0.00001 -0.00001 -0.00018 -0.00020 0.97542 D20 3.01987 -0.00018 -0.00014 0.00093 0.00079 3.02065 D21 -1.17291 -0.00005 0.00023 0.00220 0.00244 -1.17048 D22 3.10770 0.00013 0.00003 0.00213 0.00216 3.10986 D23 -1.13124 -0.00004 -0.00010 0.00324 0.00314 -1.12810 D24 0.95916 0.00010 0.00028 0.00451 0.00479 0.96395 D25 -0.00004 0.00000 0.00000 0.00003 0.00003 -0.00001 D26 -2.10449 -0.00005 0.00022 -0.00140 -0.00117 -2.10567 D27 2.10169 -0.00005 0.00016 -0.00189 -0.00173 2.09995 D28 2.10435 0.00005 -0.00022 0.00150 0.00128 2.10562 D29 -0.00011 0.00000 0.00000 0.00007 0.00007 -0.00003 D30 -2.07711 0.00000 -0.00006 -0.00042 -0.00049 -2.07760 D31 -2.10181 0.00005 -0.00015 0.00198 0.00183 -2.09998 D32 2.07692 0.00000 0.00007 0.00055 0.00062 2.07755 D33 -0.00008 0.00000 0.00000 0.00006 0.00006 -0.00002 D34 0.95672 0.00004 -0.00012 0.00039 0.00027 0.95699 D35 -1.05211 0.00000 0.00005 0.00043 0.00048 -1.05163 D36 3.11850 0.00002 0.00001 0.00082 0.00083 3.11934 D37 3.08701 0.00004 -0.00033 0.00150 0.00117 3.08818 D38 1.07818 0.00000 -0.00016 0.00154 0.00138 1.07956 D39 -1.03439 0.00001 -0.00020 0.00193 0.00173 -1.03266 D40 -1.16575 0.00009 -0.00016 0.00264 0.00248 -1.16326 D41 3.10861 0.00005 0.00001 0.00268 0.00269 3.11130 D42 0.99604 0.00006 -0.00003 0.00307 0.00305 0.99908 D43 -1.00851 -0.00004 0.00010 -0.00053 -0.00043 -1.00894 D44 2.11671 -0.00007 -0.00007 0.00064 0.00057 2.11728 D45 1.02876 0.00012 0.00001 0.00030 0.00032 1.02908 D46 -2.12920 0.00009 -0.00016 0.00147 0.00131 -2.12789 D47 3.13134 0.00011 0.00002 0.00116 0.00118 3.13252 D48 -0.02663 0.00008 -0.00015 0.00233 0.00218 -0.02445 D49 1.05322 -0.00015 -0.00004 -0.00094 -0.00098 1.05224 D50 -0.99106 0.00002 0.00009 -0.00204 -0.00195 -0.99301 D51 -3.08146 -0.00011 -0.00029 -0.00331 -0.00359 -3.08505 D52 -0.97577 0.00001 0.00002 0.00027 0.00028 -0.97548 D53 -3.02005 0.00018 0.00015 -0.00083 -0.00068 -3.02073 D54 1.17274 0.00005 -0.00023 -0.00210 -0.00232 1.17041 D55 -3.10784 -0.00013 -0.00003 -0.00203 -0.00206 -3.10990 D56 1.13106 0.00004 0.00011 -0.00313 -0.00302 1.12804 D57 -0.95934 -0.00009 -0.00027 -0.00440 -0.00467 -0.96400 D58 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D59 3.12469 -0.00003 -0.00016 0.00131 0.00115 3.12584 D60 -3.12474 0.00002 0.00017 -0.00125 -0.00108 -3.12582 D61 -0.00006 0.00000 0.00001 0.00006 0.00007 0.00001 D62 -1.78173 0.00009 -0.00006 -0.00114 -0.00121 -1.78293 D63 2.40188 -0.00004 0.00078 0.00046 0.00124 2.40312 D64 0.33324 -0.00015 0.00035 -0.00238 -0.00203 0.33121 D65 1.78189 -0.00009 0.00006 0.00106 0.00112 1.78301 D66 -2.40172 0.00004 -0.00078 -0.00054 -0.00132 -2.40304 D67 -0.33311 0.00015 -0.00035 0.00231 0.00196 -0.33114 D68 0.00009 0.00000 0.00000 -0.00005 -0.00005 0.00004 D69 2.13670 0.00052 -0.00014 0.00552 0.00538 2.14208 D70 -2.12300 0.00013 0.00016 0.00218 0.00234 -2.12066 D71 -2.13641 -0.00052 0.00014 -0.00567 -0.00554 -2.14194 D72 0.00020 0.00000 -0.00001 -0.00010 -0.00011 0.00009 D73 2.02369 -0.00039 0.00030 -0.00344 -0.00314 2.02054 D74 2.12325 -0.00013 -0.00017 -0.00232 -0.00249 2.12076 D75 -2.02333 0.00038 -0.00031 0.00325 0.00294 -2.02039 D76 0.00016 0.00000 0.00000 -0.00009 -0.00009 0.00007 D77 -1.89078 0.00006 0.00024 -0.00245 -0.00221 -1.89299 D78 0.19903 0.00000 0.00018 -0.00096 -0.00078 0.19825 D79 2.27912 -0.00010 0.00011 -0.00391 -0.00380 2.27532 D80 1.89048 -0.00006 -0.00023 0.00261 0.00238 1.89286 D81 -0.19935 0.00000 -0.00018 0.00113 0.00095 -0.19840 D82 -2.27944 0.00011 -0.00010 0.00407 0.00397 -2.27547 Item Value Threshold Converged? Maximum Force 0.000837 0.000450 NO RMS Force 0.000282 0.000300 YES Maximum Displacement 0.027622 0.001800 NO RMS Displacement 0.004824 0.001200 NO Predicted change in Energy=-3.118198D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.791904 1.295608 -0.025916 2 6 0 0.696804 0.778255 1.436476 3 6 0 0.696657 -0.776512 1.437473 4 6 0 0.791644 -1.295760 -0.024252 5 6 0 2.013419 -0.670414 -0.665421 6 6 0 2.013549 0.669200 -0.666285 7 1 0 2.818869 -1.277034 -1.071442 8 1 0 2.819113 1.275140 -1.073097 9 6 0 -2.299529 0.000382 0.303869 10 6 0 -0.433215 0.776385 -0.823411 11 6 0 -0.433349 -0.777324 -0.822443 12 1 0 -2.183370 0.001014 1.400390 13 1 0 -3.367453 0.000342 0.053014 14 8 0 -1.692371 -1.144771 -0.256553 15 8 0 -1.692121 1.144767 -0.257866 16 1 0 -0.405436 1.182937 -1.838911 17 1 0 -0.405572 -1.185154 -1.837428 18 1 0 0.815851 -2.389205 -0.046633 19 1 0 0.816321 2.389017 -0.049699 20 1 0 -0.211719 1.178427 1.897642 21 1 0 1.544005 1.169198 2.008490 22 1 0 -0.211928 -1.175922 1.899183 23 1 0 1.543794 -1.166887 2.009971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554119 0.000000 3 C 2.538555 1.554767 0.000000 4 C 2.591369 2.538554 1.554118 0.000000 5 C 2.401314 2.872296 2.483401 1.514889 0.000000 6 C 1.514886 2.483408 2.872296 2.401317 1.339614 7 H 3.438053 3.875181 3.323998 2.281797 1.087010 8 H 2.281794 3.324010 3.875184 3.438056 2.144883 9 C 3.367985 3.296346 3.296325 3.367937 4.471131 10 C 1.551292 2.526664 2.966428 2.536281 2.846788 11 C 2.536286 2.966443 2.526685 1.551287 2.454131 12 H 3.544372 2.983422 2.983367 3.544283 4.725615 13 H 4.357085 4.363175 4.363166 4.357056 5.469903 14 O 3.490023 3.503217 2.951744 2.499418 3.758333 15 O 2.499386 2.951624 3.503106 3.489962 4.146325 16 H 2.175607 3.479491 3.973505 3.296957 3.265401 17 H 3.296924 3.973493 3.479493 2.175584 2.736800 18 H 3.684949 3.499512 2.194893 1.093941 2.184333 19 H 1.093940 2.194893 3.499511 3.684948 3.342496 20 H 2.172801 1.094635 2.204243 3.289683 3.865067 21 H 2.172658 1.094435 2.197691 3.282393 3.279378 22 H 3.289703 2.204246 1.094638 2.172814 3.432915 23 H 3.282386 2.197696 1.094435 2.172648 2.761296 6 7 8 9 10 6 C 0.000000 7 H 2.144882 0.000000 8 H 1.087010 2.552175 0.000000 9 C 4.471148 5.451722 5.451746 0.000000 10 C 2.454145 3.854102 3.299808 2.314319 0.000000 11 C 2.846775 3.299793 3.854082 2.314310 1.553710 12 H 4.725648 5.724139 5.724192 1.102657 2.934201 13 H 5.469913 6.416126 6.416138 1.096991 3.159132 14 O 4.146349 4.586156 5.184226 1.412122 2.365934 15 O 3.758319 5.184212 4.586155 1.412130 1.428422 16 H 2.736871 4.127543 3.315522 3.094759 1.094210 17 H 3.265326 3.315449 4.127450 3.094789 2.208309 18 H 3.342497 2.509829 4.300478 3.941899 3.490631 19 H 2.184333 4.300476 2.509829 3.941968 2.181869 20 H 3.432908 4.901960 4.245065 2.878690 2.759497 21 H 2.761321 4.134648 3.336660 4.364014 3.476113 22 H 3.865081 4.245064 4.901975 2.878679 3.357527 23 H 3.279365 3.336623 4.134639 4.363993 3.963953 11 12 13 14 15 11 C 0.000000 12 H 2.934173 0.000000 13 H 3.159138 1.793732 0.000000 14 O 1.428420 2.073491 2.052563 0.000000 15 O 2.365944 2.073478 2.052582 2.289538 0.000000 16 H 2.208305 3.879570 3.708295 3.094880 2.038803 17 H 1.094208 3.879565 3.708356 2.038785 3.094956 18 H 2.181866 4.099067 4.818702 2.807820 4.338605 19 H 3.490634 4.099203 4.818743 4.338661 2.807805 20 H 3.357520 2.349674 3.840467 3.497160 2.615136 21 H 3.963970 3.953197 5.414105 4.578100 3.950883 22 H 2.759557 2.349587 3.840478 2.615316 3.497060 23 H 3.476122 3.953143 5.414097 3.950998 4.577988 16 17 18 19 20 16 H 0.000000 17 H 2.368091 0.000000 18 H 4.178994 2.479628 0.000000 19 H 2.479637 4.178959 4.778223 0.000000 20 H 3.741574 4.424346 4.190954 2.512873 0.000000 21 H 4.313120 4.912729 4.173245 2.500725 1.759244 22 H 4.424365 3.741636 2.512884 4.190970 2.354349 23 H 4.912745 4.313101 2.500716 4.173238 2.931714 21 22 23 21 H 0.000000 22 H 2.931695 0.000000 23 H 2.336086 1.759238 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 -0.797541 -1.295678 -0.028728 2 6 0 -0.705932 -0.777487 1.433589 3 6 0 -0.705910 0.777280 1.433704 4 6 0 -0.797490 1.295690 -0.028536 5 6 0 -2.017699 0.669882 -0.672230 6 6 0 -2.017722 -0.669732 -0.672333 7 1 0 -2.822237 1.276208 -1.080494 8 1 0 -2.822276 -1.275968 -1.080699 9 6 0 2.293003 -0.000017 0.307612 10 6 0 0.429414 -0.776810 -0.823626 11 6 0 0.429424 0.776900 -0.823540 12 1 0 2.174258 -0.000036 1.403856 13 1 0 3.361515 -0.000034 0.059277 14 8 0 1.687078 1.144768 -0.254891 15 8 0 1.687012 -1.144770 -0.254904 16 1 0 0.404063 -1.183941 -1.838957 17 1 0 0.404009 1.184151 -1.838819 18 1 0 -0.821729 2.389120 -0.051595 19 1 0 -0.821816 -2.389103 -0.051947 20 1 0 0.201532 -1.177324 1.897125 21 1 0 -1.554449 -1.168173 2.003826 22 1 0 0.201552 1.177025 1.897329 23 1 0 -1.554426 1.167913 2.003980 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0116207 1.1797049 1.0812204 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 676.7339458760 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.28D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\2\exo product min B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000054 0.001519 -0.000008 Ang= 0.17 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) = -500.584876148 A.U. after 9 cycles NFock= 9 Conv=0.40D-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 0.000162744 -0.000129846 -0.000055565 2 6 -0.000079974 -0.000176134 -0.000142070 3 6 -0.000081531 0.000175125 -0.000141642 4 6 0.000164944 0.000127909 -0.000054491 5 6 -0.000077608 0.000007087 0.000005612 6 6 -0.000077373 -0.000007519 0.000005330 7 1 -0.000061065 0.000054160 0.000021901 8 1 -0.000060625 -0.000054356 0.000022513 9 6 -0.000054092 0.000002431 0.000597938 10 6 -0.000171302 0.000359199 0.000057838 11 6 -0.000172630 -0.000356838 0.000056111 12 1 0.000147601 -0.000000925 0.000008082 13 1 0.000117856 0.000000541 -0.000265359 14 8 0.000257488 -0.000256666 -0.000144743 15 8 0.000254992 0.000253035 -0.000149043 16 1 0.000000525 0.000109629 -0.000043285 17 1 0.000000156 -0.000108732 -0.000044576 18 1 -0.000027888 -0.000068646 0.000038193 19 1 -0.000027740 0.000069177 0.000038038 20 1 -0.000135521 0.000009872 0.000080119 21 1 0.000028073 0.000072538 0.000015015 22 1 -0.000135291 -0.000009443 0.000078636 23 1 0.000028261 -0.000071594 0.000015450 ------------------------------------------------------------------- Cartesian Forces: Max 0.000597938 RMS 0.000144009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000329255 RMS 0.000089274 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= -2.57D-05 DEPred=-3.12D-05 R= 8.24D-01 TightC=F SS= 1.41D+00 RLast= 2.55D-02 DXNew= 8.4853D-01 7.6425D-02 Trust test= 8.24D-01 RLast= 2.55D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00365 0.00615 0.01122 0.01282 0.01609 Eigenvalues --- 0.01828 0.01998 0.02940 0.03131 0.03611 Eigenvalues --- 0.04185 0.04414 0.04523 0.04928 0.04931 Eigenvalues --- 0.05187 0.05198 0.05730 0.06549 0.06888 Eigenvalues --- 0.07449 0.07644 0.07762 0.07814 0.08128 Eigenvalues --- 0.08173 0.08872 0.09506 0.10262 0.10293 Eigenvalues --- 0.11818 0.11996 0.12223 0.14577 0.15987 Eigenvalues --- 0.16330 0.19028 0.21027 0.23980 0.24196 Eigenvalues --- 0.25491 0.25788 0.27742 0.27806 0.28336 Eigenvalues --- 0.30260 0.32555 0.32910 0.32943 0.32951 Eigenvalues --- 0.33055 0.33150 0.33158 0.33287 0.33479 Eigenvalues --- 0.33881 0.35271 0.36084 0.36215 0.36235 Eigenvalues --- 0.38282 0.39339 0.51068 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.83039377D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.84442 0.16859 -0.01301 Iteration 1 RMS(Cart)= 0.00206791 RMS(Int)= 0.00000148 Iteration 2 RMS(Cart)= 0.00000206 RMS(Int)= 0.00000042 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93686 -0.00003 -0.00008 -0.00003 -0.00010 2.93676 R2 2.86272 -0.00009 0.00012 -0.00053 -0.00041 2.86231 R3 2.93152 -0.00022 -0.00046 0.00020 -0.00027 2.93125 R4 2.06725 0.00007 -0.00025 0.00050 0.00025 2.06750 R5 2.93808 -0.00009 0.00005 -0.00035 -0.00030 2.93779 R6 2.06856 0.00015 -0.00017 0.00061 0.00044 2.06900 R7 2.06818 0.00006 -0.00011 0.00028 0.00017 2.06835 R8 2.93686 -0.00003 -0.00007 -0.00003 -0.00010 2.93675 R9 2.06857 0.00015 -0.00017 0.00061 0.00044 2.06900 R10 2.06818 0.00006 -0.00011 0.00028 0.00017 2.06835 R11 2.86273 -0.00009 0.00012 -0.00053 -0.00041 2.86232 R12 2.93151 -0.00021 -0.00047 0.00021 -0.00026 2.93125 R13 2.06725 0.00007 -0.00025 0.00050 0.00025 2.06750 R14 2.53150 0.00002 -0.00016 -0.00001 -0.00017 2.53133 R15 2.05415 -0.00008 0.00015 -0.00040 -0.00024 2.05391 R16 2.05415 -0.00008 0.00015 -0.00040 -0.00024 2.05391 R17 2.08372 0.00002 -0.00038 0.00055 0.00017 2.08389 R18 2.07301 -0.00005 -0.00036 0.00035 -0.00001 2.07300 R19 2.66852 0.00023 0.00008 0.00035 0.00043 2.66896 R20 2.66854 0.00023 0.00009 0.00034 0.00043 2.66897 R21 2.93609 0.00033 -0.00044 0.00218 0.00174 2.93782 R22 2.69933 -0.00031 0.00018 -0.00078 -0.00061 2.69872 R23 2.06776 0.00008 -0.00029 0.00059 0.00030 2.06806 R24 2.69932 -0.00031 0.00018 -0.00078 -0.00060 2.69872 R25 2.06775 0.00008 -0.00030 0.00060 0.00030 2.06806 A1 1.88543 0.00005 0.00027 0.00040 0.00067 1.88609 A2 1.90075 -0.00011 -0.00023 -0.00087 -0.00110 1.89965 A3 1.93323 0.00000 0.00023 -0.00061 -0.00038 1.93285 A4 1.85579 0.00003 -0.00006 0.00048 0.00043 1.85622 A5 1.96721 0.00003 -0.00028 0.00075 0.00047 1.96768 A6 1.91877 0.00000 0.00006 -0.00016 -0.00010 1.91867 A7 1.91081 0.00003 -0.00005 0.00013 0.00009 1.91090 A8 1.90236 0.00002 -0.00017 0.00038 0.00022 1.90258 A9 1.90237 -0.00004 0.00019 -0.00052 -0.00033 1.90204 A10 1.94467 -0.00001 -0.00008 -0.00025 -0.00033 1.94434 A11 1.93579 -0.00001 0.00022 0.00017 0.00039 1.93618 A12 1.86680 0.00000 -0.00012 0.00008 -0.00004 1.86677 A13 1.91081 0.00003 -0.00005 0.00013 0.00009 1.91090 A14 1.94467 -0.00001 -0.00008 -0.00025 -0.00033 1.94434 A15 1.93580 -0.00001 0.00022 0.00016 0.00038 1.93619 A16 1.90238 0.00002 -0.00016 0.00037 0.00021 1.90258 A17 1.90235 -0.00004 0.00019 -0.00051 -0.00032 1.90204 A18 1.86679 0.00000 -0.00012 0.00009 -0.00003 1.86676 A19 1.88542 0.00005 0.00027 0.00041 0.00067 1.88609 A20 1.90077 -0.00011 -0.00022 -0.00089 -0.00111 1.89966 A21 1.93323 0.00000 0.00023 -0.00061 -0.00038 1.93285 A22 1.85578 0.00003 -0.00006 0.00049 0.00043 1.85621 A23 1.96720 0.00003 -0.00028 0.00075 0.00047 1.96767 A24 1.91877 0.00000 0.00006 -0.00016 -0.00010 1.91867 A25 1.99671 0.00002 -0.00004 0.00016 0.00012 1.99683 A26 2.12390 0.00000 -0.00027 0.00040 0.00013 2.12402 A27 2.16247 -0.00002 0.00031 -0.00055 -0.00024 2.16223 A28 1.99671 0.00002 -0.00004 0.00016 0.00012 1.99683 A29 2.12390 0.00000 -0.00027 0.00040 0.00013 2.12402 A30 2.16247 -0.00002 0.00031 -0.00055 -0.00024 2.16223 A31 1.90705 0.00022 0.00018 0.00149 0.00167 1.90872 A32 1.92818 -0.00003 0.00000 0.00035 0.00035 1.92853 A33 1.92816 -0.00003 -0.00001 0.00036 0.00036 1.92851 A34 1.90476 -0.00016 -0.00034 -0.00084 -0.00118 1.90357 A35 1.90477 -0.00016 -0.00034 -0.00085 -0.00119 1.90358 A36 1.89059 0.00017 0.00051 -0.00057 -0.00006 1.89053 A37 1.91182 -0.00002 0.00009 -0.00035 -0.00026 1.91156 A38 1.98905 -0.00018 -0.00093 -0.00028 -0.00121 1.98784 A39 1.90996 0.00006 0.00012 0.00025 0.00037 1.91033 A40 1.83130 0.00009 0.00025 -0.00041 -0.00016 1.83114 A41 1.95210 0.00000 0.00013 0.00084 0.00097 1.95306 A42 1.86920 0.00005 0.00034 -0.00003 0.00031 1.86952 A43 1.91182 -0.00002 0.00009 -0.00035 -0.00026 1.91156 A44 1.98909 -0.00018 -0.00092 -0.00031 -0.00123 1.98786 A45 1.90993 0.00006 0.00012 0.00026 0.00038 1.91032 A46 1.83130 0.00009 0.00025 -0.00040 -0.00016 1.83114 A47 1.95211 0.00000 0.00013 0.00083 0.00096 1.95307 A48 1.86918 0.00005 0.00034 -0.00002 0.00032 1.86950 A49 1.90455 -0.00019 -0.00059 0.00034 -0.00025 1.90430 A50 1.90455 -0.00019 -0.00058 0.00033 -0.00025 1.90430 D1 -0.95698 0.00008 0.00010 0.00054 0.00064 -0.95634 D2 -3.08816 0.00005 0.00034 0.00052 0.00086 -3.08729 D3 1.16328 0.00006 0.00046 0.00051 0.00097 1.16425 D4 1.05165 0.00008 0.00006 0.00087 0.00093 1.05258 D5 -1.07952 0.00006 0.00030 0.00085 0.00115 -1.07838 D6 -3.11128 0.00006 0.00042 0.00083 0.00126 -3.11002 D7 -3.11933 0.00000 0.00013 -0.00027 -0.00015 -3.11948 D8 1.03267 -0.00002 0.00037 -0.00029 0.00008 1.03275 D9 -0.99908 -0.00001 0.00049 -0.00031 0.00018 -0.99890 D10 1.00892 -0.00009 -0.00011 -0.00057 -0.00068 1.00824 D11 -2.11729 -0.00006 0.00013 -0.00108 -0.00096 -2.11825 D12 -1.02907 0.00000 0.00005 0.00000 0.00004 -1.02903 D13 2.12790 0.00003 0.00029 -0.00052 -0.00023 2.12767 D14 -3.13253 -0.00003 0.00018 -0.00057 -0.00039 -3.13292 D15 0.02444 -0.00001 0.00042 -0.00108 -0.00066 0.02378 D16 -1.05230 -0.00005 -0.00015 -0.00056 -0.00071 -1.05300 D17 0.99293 -0.00006 -0.00036 -0.00149 -0.00185 0.99108 D18 3.08498 -0.00008 -0.00045 -0.00153 -0.00198 3.08301 D19 0.97542 -0.00003 0.00002 -0.00027 -0.00025 0.97518 D20 3.02065 -0.00005 -0.00019 -0.00120 -0.00139 3.01927 D21 -1.17048 -0.00006 -0.00027 -0.00125 -0.00152 -1.17200 D22 3.10986 0.00003 -0.00032 0.00084 0.00052 3.11038 D23 -1.12810 0.00001 -0.00053 -0.00008 -0.00062 -1.12872 D24 0.96395 0.00000 -0.00062 -0.00013 -0.00075 0.96320 D25 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D26 -2.10567 -0.00004 0.00028 -0.00038 -0.00009 -2.10576 D27 2.09995 -0.00004 0.00034 -0.00043 -0.00009 2.09986 D28 2.10562 0.00004 -0.00030 0.00042 0.00012 2.10574 D29 -0.00003 0.00000 -0.00001 0.00003 0.00002 -0.00001 D30 -2.07760 0.00001 0.00005 -0.00002 0.00002 -2.07757 D31 -2.09998 0.00004 -0.00035 0.00046 0.00011 -2.09987 D32 2.07755 -0.00001 -0.00007 0.00008 0.00001 2.07756 D33 -0.00002 0.00000 -0.00001 0.00002 0.00001 -0.00001 D34 0.95699 -0.00008 -0.00010 -0.00056 -0.00065 0.95634 D35 -1.05163 -0.00008 -0.00005 -0.00089 -0.00094 -1.05257 D36 3.11934 0.00000 -0.00012 0.00027 0.00014 3.11948 D37 3.08818 -0.00005 -0.00033 -0.00055 -0.00088 3.08730 D38 1.07956 -0.00006 -0.00029 -0.00088 -0.00117 1.07839 D39 -1.03266 0.00002 -0.00036 0.00027 -0.00009 -1.03274 D40 -1.16326 -0.00006 -0.00046 -0.00052 -0.00098 -1.16424 D41 3.11130 -0.00006 -0.00042 -0.00085 -0.00127 3.11003 D42 0.99908 0.00001 -0.00049 0.00030 -0.00019 0.99890 D43 -1.00894 0.00009 0.00011 0.00058 0.00069 -1.00825 D44 2.11728 0.00006 -0.00012 0.00109 0.00097 2.11824 D45 1.02908 0.00000 -0.00004 0.00000 -0.00005 1.02903 D46 -2.12789 -0.00003 -0.00028 0.00050 0.00023 -2.12766 D47 3.13252 0.00003 -0.00018 0.00057 0.00039 3.13291 D48 -0.02445 0.00001 -0.00041 0.00107 0.00067 -0.02378 D49 1.05224 0.00005 0.00013 0.00060 0.00073 1.05297 D50 -0.99301 0.00006 0.00034 0.00153 0.00188 -0.99113 D51 -3.08505 0.00008 0.00043 0.00158 0.00201 -3.08305 D52 -0.97548 0.00003 -0.00004 0.00030 0.00027 -0.97521 D53 -3.02073 0.00005 0.00017 0.00124 0.00141 -3.01931 D54 1.17041 0.00006 0.00026 0.00128 0.00154 1.17196 D55 -3.10990 -0.00003 0.00031 -0.00081 -0.00051 -3.11041 D56 1.12804 -0.00001 0.00052 0.00012 0.00064 1.12868 D57 -0.96400 0.00000 0.00060 0.00017 0.00077 -0.96323 D58 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D59 3.12584 -0.00003 -0.00025 0.00053 0.00028 3.12612 D60 -3.12582 0.00003 0.00024 -0.00053 -0.00029 -3.12611 D61 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 D62 -1.78293 0.00003 0.00016 0.00153 0.00169 -1.78124 D63 2.40312 -0.00011 0.00016 0.00001 0.00016 2.40328 D64 0.33121 0.00008 0.00047 0.00183 0.00230 0.33351 D65 1.78301 -0.00003 -0.00015 -0.00158 -0.00172 1.78129 D66 -2.40304 0.00011 -0.00015 -0.00005 -0.00020 -2.40324 D67 -0.33114 -0.00008 -0.00046 -0.00187 -0.00233 -0.33347 D68 0.00004 0.00000 0.00001 -0.00002 -0.00002 0.00003 D69 2.14208 -0.00017 -0.00090 -0.00082 -0.00172 2.14036 D70 -2.12066 -0.00006 -0.00029 -0.00067 -0.00096 -2.12161 D71 -2.14194 0.00017 0.00092 0.00074 0.00167 -2.14028 D72 0.00009 0.00000 0.00001 -0.00005 -0.00004 0.00005 D73 2.02054 0.00011 0.00062 0.00010 0.00072 2.02127 D74 2.12076 0.00006 0.00031 0.00060 0.00091 2.12168 D75 -2.02039 -0.00011 -0.00060 -0.00019 -0.00079 -2.02118 D76 0.00007 0.00000 0.00001 -0.00004 -0.00003 0.00004 D77 -1.89299 0.00010 0.00045 0.00204 0.00249 -1.89049 D78 0.19825 0.00003 0.00020 0.00118 0.00138 0.19963 D79 2.27532 0.00010 0.00064 0.00192 0.00256 2.27788 D80 1.89286 -0.00010 -0.00048 -0.00196 -0.00244 1.89042 D81 -0.19840 -0.00003 -0.00023 -0.00109 -0.00132 -0.19972 D82 -2.27547 -0.00010 -0.00066 -0.00184 -0.00250 -2.27797 Item Value Threshold Converged? Maximum Force 0.000329 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.012624 0.001800 NO RMS Displacement 0.002069 0.001200 NO Predicted change in Energy=-3.889327D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.792055 1.295635 -0.026707 2 6 0 0.694440 0.778170 1.435421 3 6 0 0.694294 -0.776440 1.436414 4 6 0 0.791808 -1.295791 -0.025049 5 6 0 2.013795 -0.670364 -0.665221 6 6 0 2.013921 0.669158 -0.666080 7 1 0 2.819455 -1.276691 -1.070919 8 1 0 2.819693 1.274812 -1.072560 9 6 0 -2.296173 0.000392 0.306773 10 6 0 -0.432842 0.776842 -0.824547 11 6 0 -0.432977 -0.777788 -0.823570 12 1 0 -2.176690 0.001047 1.403029 13 1 0 -3.364426 0.000343 0.057364 14 8 0 -1.690956 -1.144932 -0.255972 15 8 0 -1.690726 1.144925 -0.257345 16 1 0 -0.405728 1.184428 -1.839821 17 1 0 -0.405894 -1.186658 -1.838328 18 1 0 0.815883 -2.389381 -0.046892 19 1 0 0.816336 2.389191 -0.049946 20 1 0 -0.215139 1.178085 1.895282 21 1 0 1.540655 1.169544 2.008770 22 1 0 -0.215355 -1.175596 1.896798 23 1 0 1.540438 -1.167241 2.010259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554064 0.000000 3 C 2.538459 1.554610 0.000000 4 C 2.591427 2.538458 1.554063 0.000000 5 C 2.401146 2.872568 2.483789 1.514672 0.000000 6 C 1.514671 2.483791 2.872569 2.401147 1.339522 7 H 3.437672 3.875549 3.324648 2.281570 1.086881 8 H 2.281569 3.324653 3.875552 3.437673 2.144553 9 C 3.365415 3.289764 3.289749 3.365386 4.468837 10 C 1.551150 2.525513 2.965647 2.536685 2.847073 11 C 2.536686 2.965656 2.525524 1.551149 2.454243 12 H 3.540276 2.974619 2.974584 3.540223 4.721082 13 H 4.354445 4.356427 4.356419 4.354428 5.467837 14 O 3.489165 3.499892 2.947774 2.498039 3.757377 15 O 2.498021 2.947707 3.499826 3.489131 4.145493 16 H 2.175875 3.478882 3.973508 3.298330 3.267113 17 H 3.298307 3.973502 3.478884 2.175863 2.738181 18 H 3.685148 3.499340 2.194666 1.094072 2.184569 19 H 1.094072 2.194666 3.499339 3.685148 3.342656 20 H 2.173085 1.094869 2.204040 3.289631 3.865370 21 H 2.172434 1.094524 2.197901 3.282540 3.280145 22 H 3.289640 2.204041 1.094870 2.173090 3.433411 23 H 3.282539 2.197903 1.094524 2.172430 2.762091 6 7 8 9 10 6 C 0.000000 7 H 2.144553 0.000000 8 H 1.086881 2.551504 0.000000 9 C 4.468848 5.449644 5.449659 0.000000 10 C 2.454253 3.854235 3.299768 2.314036 0.000000 11 C 2.847063 3.299758 3.854222 2.314030 1.554630 12 H 4.721102 5.719658 5.719691 1.102747 2.933421 13 H 5.467843 6.414376 6.414385 1.096983 3.158307 14 O 4.145506 4.585335 5.183428 1.412351 2.366293 15 O 3.757370 5.183421 4.585338 1.412357 1.428102 16 H 2.738224 4.129179 3.316654 3.095738 1.094369 17 H 3.267066 3.316609 4.129122 3.095755 2.209934 18 H 3.342656 2.510181 4.300413 3.939668 3.491278 19 H 2.184570 4.300414 2.510183 3.939710 2.181770 20 H 3.433408 4.902349 4.245898 2.870717 2.757872 21 H 2.762099 4.135684 3.337906 4.357173 3.475139 22 H 3.865376 4.245896 4.902357 2.870701 3.356342 23 H 3.280143 3.337892 4.135685 4.357156 3.963511 11 12 13 14 15 11 C 0.000000 12 H 2.933404 0.000000 13 H 3.158310 1.794863 0.000000 14 O 1.428101 2.074003 2.051910 0.000000 15 O 2.366298 2.073996 2.051922 2.289857 0.000000 16 H 2.209932 3.879790 3.708809 3.096176 2.038875 17 H 1.094368 3.879788 3.708845 2.038866 3.096220 18 H 2.181768 4.095352 4.816288 2.806530 4.338052 19 H 3.491279 4.095433 4.816314 4.338084 2.806522 20 H 3.356344 2.339960 3.831844 3.493183 2.610030 21 H 3.963518 3.943471 5.406925 4.574840 3.946860 22 H 2.757900 2.339900 3.831840 2.610126 3.493117 23 H 3.475145 3.943433 5.406917 3.946924 4.574774 16 17 18 19 20 16 H 0.000000 17 H 2.371086 0.000000 18 H 4.180793 2.479622 0.000000 19 H 2.479626 4.180771 4.778572 0.000000 20 H 3.739967 4.423600 4.190686 2.512892 0.000000 21 H 4.312804 4.913339 4.173366 2.500098 1.759478 22 H 4.423604 3.739999 2.512898 4.190692 2.353681 23 H 4.913352 4.312796 2.500096 4.173365 2.931863 21 22 23 21 H 0.000000 22 H 2.931857 0.000000 23 H 2.336785 1.759475 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 -0.797455 -1.295710 -0.028438 2 6 0 -0.701543 -0.777364 1.433491 3 6 0 -0.701527 0.777246 1.433556 4 6 0 -0.797425 1.295717 -0.028327 5 6 0 -2.018633 0.669805 -0.669512 6 6 0 -2.018646 -0.669717 -0.669571 7 1 0 -2.823882 1.275822 -1.076487 8 1 0 -2.823906 -1.275682 -1.076604 9 6 0 2.290284 -0.000009 0.307775 10 6 0 0.428304 -0.777290 -0.825196 11 6 0 0.428309 0.777339 -0.825148 12 1 0 2.169558 -0.000019 1.403894 13 1 0 3.358821 -0.000018 0.059578 14 8 0 1.685612 1.144928 -0.256341 15 8 0 1.685574 -1.144929 -0.256346 16 1 0 0.402376 -1.185485 -1.840256 17 1 0 0.402344 1.185601 -1.840180 18 1 0 -0.821567 2.389291 -0.050851 19 1 0 -0.821618 -2.389281 -0.051051 20 1 0 0.207547 -1.176927 1.894623 21 1 0 -1.548375 -1.168466 2.006113 22 1 0 0.207565 1.176754 1.894733 23 1 0 -1.548355 1.168319 2.006207 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115061 1.1809864 1.0821750 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 676.8651189815 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.26D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\2\exo product min B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000013 -0.000588 -0.000002 Ang= 0.07 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) = -500.584879985 A.U. after 7 cycles NFock= 7 Conv=0.81D-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 0.000070638 -0.000033127 -0.000026526 2 6 0.000003015 -0.000059803 0.000021613 3 6 0.000002505 0.000059692 0.000022213 4 6 0.000071589 0.000032591 -0.000026809 5 6 -0.000069422 -0.000046155 0.000038451 6 6 -0.000069396 0.000045936 0.000038030 7 1 -0.000000701 -0.000008755 -0.000004625 8 1 -0.000000556 0.000008758 -0.000004341 9 6 -0.000226876 0.000001710 0.000207296 10 6 -0.000052366 0.000088735 -0.000018731 11 6 -0.000053105 -0.000088118 -0.000020130 12 1 0.000059631 -0.000000554 -0.000115818 13 1 0.000093644 0.000000395 -0.000026340 14 8 0.000073300 -0.000090345 -0.000082664 15 8 0.000071626 0.000088012 -0.000084669 16 1 -0.000019304 -0.000013430 0.000027663 17 1 -0.000019553 0.000014062 0.000027350 18 1 -0.000000268 0.000013133 0.000003778 19 1 -0.000000114 -0.000013150 0.000003639 20 1 0.000043160 0.000008805 -0.000009659 21 1 -0.000010290 0.000010997 0.000020221 22 1 0.000043143 -0.000008724 -0.000010157 23 1 -0.000010300 -0.000010664 0.000020216 ------------------------------------------------------------------- Cartesian Forces: Max 0.000226876 RMS 0.000057787 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000109461 RMS 0.000024730 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= -3.84D-06 DEPred=-3.89D-06 R= 9.86D-01 TightC=F SS= 1.41D+00 RLast= 1.10D-02 DXNew= 8.4853D-01 3.2853D-02 Trust test= 9.86D-01 RLast= 1.10D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00365 0.00616 0.01117 0.01258 0.01609 Eigenvalues --- 0.01827 0.01994 0.02973 0.03133 0.03612 Eigenvalues --- 0.04183 0.04416 0.04568 0.04931 0.05031 Eigenvalues --- 0.05184 0.05195 0.05828 0.06550 0.06910 Eigenvalues --- 0.07442 0.07645 0.07763 0.07816 0.08173 Eigenvalues --- 0.08774 0.08870 0.09288 0.10261 0.10340 Eigenvalues --- 0.11814 0.11993 0.12223 0.14571 0.15988 Eigenvalues --- 0.16320 0.19028 0.20648 0.23358 0.24193 Eigenvalues --- 0.25470 0.25787 0.27739 0.27807 0.28793 Eigenvalues --- 0.29798 0.32401 0.32910 0.32939 0.32946 Eigenvalues --- 0.33156 0.33158 0.33287 0.33355 0.33849 Eigenvalues --- 0.34713 0.35317 0.36080 0.36215 0.36699 Eigenvalues --- 0.37042 0.39335 0.51071 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.99777966D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.01511 -0.01514 -0.00788 0.00792 Iteration 1 RMS(Cart)= 0.00021598 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93676 0.00003 -0.00004 0.00013 0.00009 2.93684 R2 2.86231 -0.00009 0.00004 -0.00034 -0.00030 2.86201 R3 2.93125 0.00005 0.00000 0.00016 0.00016 2.93141 R4 2.06750 -0.00001 0.00001 -0.00003 -0.00002 2.06748 R5 2.93779 -0.00003 -0.00003 -0.00017 -0.00019 2.93760 R6 2.06900 -0.00004 0.00002 -0.00010 -0.00008 2.06893 R7 2.06835 0.00001 0.00001 0.00002 0.00004 2.06839 R8 2.93675 0.00003 -0.00004 0.00013 0.00009 2.93684 R9 2.06900 -0.00004 0.00002 -0.00010 -0.00008 2.06893 R10 2.06835 0.00001 0.00001 0.00002 0.00004 2.06839 R11 2.86232 -0.00009 0.00004 -0.00034 -0.00030 2.86202 R12 2.93125 0.00005 0.00000 0.00016 0.00016 2.93141 R13 2.06750 -0.00001 0.00001 -0.00003 -0.00002 2.06748 R14 2.53133 0.00001 -0.00004 0.00008 0.00004 2.53137 R15 2.05391 0.00001 -0.00001 0.00001 0.00000 2.05390 R16 2.05391 0.00001 -0.00001 0.00001 0.00000 2.05390 R17 2.08389 -0.00011 -0.00005 -0.00027 -0.00032 2.08357 R18 2.07300 -0.00008 -0.00003 -0.00022 -0.00026 2.07274 R19 2.66896 0.00009 0.00013 0.00019 0.00032 2.66927 R20 2.66897 0.00009 0.00013 0.00018 0.00031 2.66928 R21 2.93782 0.00007 -0.00001 0.00034 0.00033 2.93816 R22 2.69872 -0.00005 0.00011 -0.00028 -0.00017 2.69855 R23 2.06806 -0.00003 0.00001 -0.00008 -0.00007 2.06799 R24 2.69872 -0.00005 0.00011 -0.00028 -0.00017 2.69855 R25 2.06806 -0.00003 0.00001 -0.00008 -0.00007 2.06799 A1 1.88609 -0.00002 0.00000 -0.00003 -0.00002 1.88607 A2 1.89965 0.00004 -0.00001 0.00025 0.00024 1.89989 A3 1.93285 0.00000 -0.00001 -0.00009 -0.00010 1.93276 A4 1.85622 0.00000 0.00005 -0.00012 -0.00008 1.85614 A5 1.96768 0.00000 -0.00002 0.00002 0.00000 1.96768 A6 1.91867 -0.00002 -0.00001 -0.00003 -0.00004 1.91863 A7 1.91090 0.00000 -0.00001 0.00000 -0.00001 1.91089 A8 1.90258 -0.00001 0.00004 -0.00010 -0.00006 1.90252 A9 1.90204 0.00001 -0.00004 0.00014 0.00010 1.90214 A10 1.94434 0.00002 0.00003 0.00010 0.00012 1.94446 A11 1.93618 0.00000 0.00002 0.00006 0.00008 1.93627 A12 1.86677 -0.00001 -0.00004 -0.00020 -0.00023 1.86653 A13 1.91090 0.00000 -0.00001 -0.00001 -0.00001 1.91089 A14 1.94434 0.00002 0.00003 0.00010 0.00012 1.94446 A15 1.93619 0.00000 0.00002 0.00006 0.00008 1.93627 A16 1.90258 -0.00001 0.00004 -0.00010 -0.00006 1.90252 A17 1.90204 0.00001 -0.00004 0.00014 0.00010 1.90214 A18 1.86676 -0.00001 -0.00004 -0.00019 -0.00023 1.86653 A19 1.88609 -0.00002 0.00000 -0.00003 -0.00002 1.88607 A20 1.89966 0.00004 -0.00001 0.00024 0.00023 1.89990 A21 1.93285 0.00000 -0.00001 -0.00009 -0.00010 1.93276 A22 1.85621 0.00000 0.00005 -0.00012 -0.00007 1.85614 A23 1.96767 0.00000 -0.00002 0.00002 0.00000 1.96768 A24 1.91867 -0.00002 -0.00001 -0.00003 -0.00004 1.91863 A25 1.99683 0.00001 -0.00002 0.00002 0.00000 1.99683 A26 2.12402 -0.00001 -0.00007 0.00002 -0.00004 2.12398 A27 2.16223 0.00000 0.00008 -0.00004 0.00004 2.16227 A28 1.99683 0.00001 -0.00002 0.00002 0.00000 1.99683 A29 2.12402 -0.00001 -0.00007 0.00002 -0.00004 2.12398 A30 2.16223 0.00000 0.00008 -0.00004 0.00004 2.16227 A31 1.90872 0.00006 0.00027 0.00047 0.00074 1.90946 A32 1.92853 -0.00002 -0.00004 -0.00019 -0.00023 1.92830 A33 1.92851 -0.00002 -0.00004 -0.00018 -0.00023 1.92829 A34 1.90357 -0.00001 -0.00007 -0.00006 -0.00014 1.90344 A35 1.90358 -0.00001 -0.00007 -0.00007 -0.00014 1.90344 A36 1.89053 0.00000 -0.00004 0.00003 -0.00001 1.89052 A37 1.91156 -0.00002 -0.00001 -0.00010 -0.00012 1.91144 A38 1.98784 0.00001 0.00001 0.00011 0.00012 1.98796 A39 1.91033 0.00001 0.00002 0.00010 0.00012 1.91045 A40 1.83114 0.00002 0.00002 0.00003 0.00005 1.83119 A41 1.95306 0.00000 0.00007 -0.00006 0.00001 1.95307 A42 1.86952 -0.00002 -0.00010 -0.00008 -0.00017 1.86934 A43 1.91156 -0.00002 -0.00001 -0.00010 -0.00012 1.91144 A44 1.98786 0.00001 0.00001 0.00010 0.00011 1.98797 A45 1.91032 0.00001 0.00002 0.00010 0.00012 1.91044 A46 1.83114 0.00002 0.00002 0.00003 0.00005 1.83119 A47 1.95307 0.00000 0.00007 -0.00006 0.00000 1.95307 A48 1.86950 -0.00002 -0.00010 -0.00007 -0.00017 1.86934 A49 1.90430 -0.00002 0.00001 -0.00014 -0.00012 1.90417 A50 1.90430 -0.00002 0.00001 -0.00014 -0.00012 1.90417 D1 -0.95634 0.00000 -0.00002 0.00000 -0.00002 -0.95636 D2 -3.08729 -0.00001 -0.00008 -0.00005 -0.00013 -3.08742 D3 1.16425 0.00000 -0.00003 0.00016 0.00013 1.16438 D4 1.05258 0.00001 0.00003 -0.00003 0.00000 1.05258 D5 -1.07838 -0.00001 -0.00003 -0.00008 -0.00011 -1.07848 D6 -3.11002 0.00001 0.00002 0.00013 0.00015 -3.10987 D7 -3.11948 0.00001 0.00000 0.00005 0.00005 -3.11943 D8 1.03275 0.00000 -0.00005 0.00000 -0.00005 1.03269 D9 -0.99890 0.00001 0.00000 0.00021 0.00020 -0.99869 D10 1.00824 0.00001 0.00002 0.00002 0.00003 1.00827 D11 -2.11825 0.00001 -0.00003 -0.00006 -0.00009 -2.11834 D12 -1.02903 -0.00002 0.00000 -0.00020 -0.00020 -1.02923 D13 2.12767 -0.00002 -0.00004 -0.00027 -0.00032 2.12735 D14 -3.13292 0.00000 0.00000 -0.00010 -0.00010 -3.13302 D15 0.02378 0.00000 -0.00005 -0.00018 -0.00022 0.02355 D16 -1.05300 0.00001 -0.00002 0.00009 0.00007 -1.05293 D17 0.99108 0.00002 -0.00001 0.00013 0.00012 0.99121 D18 3.08301 0.00001 -0.00011 0.00017 0.00006 3.08307 D19 0.97518 0.00000 0.00000 0.00012 0.00012 0.97530 D20 3.01927 0.00002 0.00002 0.00016 0.00018 3.01944 D21 -1.17200 0.00001 -0.00009 0.00020 0.00012 -1.17188 D22 3.11038 0.00000 0.00000 0.00006 0.00006 3.11044 D23 -1.12872 0.00001 0.00002 0.00009 0.00011 -1.12861 D24 0.96320 0.00000 -0.00009 0.00014 0.00005 0.96325 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -2.10576 0.00000 -0.00006 0.00007 0.00001 -2.10575 D27 2.09986 0.00001 -0.00004 0.00021 0.00017 2.10003 D28 2.10574 0.00000 0.00006 -0.00006 0.00000 2.10574 D29 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D30 -2.07757 0.00001 0.00002 0.00015 0.00016 -2.07741 D31 -2.09987 -0.00001 0.00004 -0.00021 -0.00016 -2.10004 D32 2.07756 -0.00001 -0.00002 -0.00013 -0.00015 2.07740 D33 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 D34 0.95634 0.00000 0.00002 0.00000 0.00002 0.95636 D35 -1.05257 -0.00001 -0.00003 0.00002 -0.00001 -1.05258 D36 3.11948 -0.00001 0.00000 -0.00005 -0.00005 3.11943 D37 3.08730 0.00001 0.00008 0.00005 0.00012 3.08743 D38 1.07839 0.00001 0.00003 0.00007 0.00010 1.07849 D39 -1.03274 0.00000 0.00005 0.00000 0.00005 -1.03269 D40 -1.16424 0.00000 0.00003 -0.00016 -0.00013 -1.16438 D41 3.11003 -0.00001 -0.00002 -0.00014 -0.00016 3.10987 D42 0.99890 -0.00001 0.00000 -0.00021 -0.00020 0.99869 D43 -1.00825 -0.00001 -0.00002 -0.00001 -0.00003 -1.00827 D44 2.11824 -0.00001 0.00003 0.00006 0.00010 2.11834 D45 1.02903 0.00002 0.00000 0.00020 0.00020 1.02923 D46 -2.12766 0.00002 0.00005 0.00027 0.00032 -2.12734 D47 3.13291 0.00000 0.00000 0.00011 0.00011 3.13302 D48 -0.02378 0.00000 0.00005 0.00018 0.00023 -0.02355 D49 1.05297 -0.00001 0.00002 -0.00007 -0.00005 1.05292 D50 -0.99113 -0.00002 0.00000 -0.00010 -0.00010 -0.99123 D51 -3.08305 -0.00001 0.00011 -0.00015 -0.00004 -3.08309 D52 -0.97521 0.00000 0.00000 -0.00010 -0.00010 -0.97532 D53 -3.01931 -0.00002 -0.00002 -0.00013 -0.00015 -3.01946 D54 1.17196 -0.00001 0.00009 -0.00018 -0.00010 1.17186 D55 -3.11041 0.00000 0.00000 -0.00004 -0.00004 -3.11045 D56 1.12868 -0.00001 -0.00002 -0.00007 -0.00009 1.12859 D57 -0.96323 0.00000 0.00009 -0.00012 -0.00004 -0.96327 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 3.12612 0.00000 0.00005 0.00007 0.00012 3.12624 D60 -3.12611 0.00000 -0.00005 -0.00008 -0.00013 -3.12624 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 -1.78124 0.00004 0.00004 0.00080 0.00084 -1.78040 D63 2.40328 -0.00002 -0.00021 0.00038 0.00017 2.40345 D64 0.33351 -0.00001 -0.00006 0.00048 0.00042 0.33393 D65 1.78129 -0.00004 -0.00004 -0.00082 -0.00087 1.78042 D66 -2.40324 0.00002 0.00021 -0.00040 -0.00019 -2.40343 D67 -0.33347 0.00000 0.00006 -0.00050 -0.00044 -0.33391 D68 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00001 D69 2.14036 0.00001 0.00001 0.00007 0.00008 2.14044 D70 -2.12161 0.00000 -0.00006 -0.00003 -0.00009 -2.12170 D71 -2.14028 -0.00001 -0.00001 -0.00011 -0.00012 -2.14040 D72 0.00005 0.00000 0.00000 -0.00003 -0.00003 0.00003 D73 2.02127 -0.00001 -0.00007 -0.00013 -0.00020 2.02107 D74 2.12168 0.00000 0.00006 0.00000 0.00006 2.12174 D75 -2.02118 0.00001 0.00007 0.00008 0.00015 -2.02102 D76 0.00004 0.00000 0.00000 -0.00002 -0.00002 0.00002 D77 -1.89049 0.00001 -0.00003 0.00035 0.00032 -1.89017 D78 0.19963 0.00000 -0.00003 0.00030 0.00028 0.19991 D79 2.27788 0.00000 0.00001 0.00021 0.00022 2.27810 D80 1.89042 -0.00001 0.00003 -0.00031 -0.00028 1.89014 D81 -0.19972 0.00000 0.00003 -0.00026 -0.00023 -0.19995 D82 -2.27797 0.00000 -0.00001 -0.00017 -0.00018 -2.27815 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.001341 0.001800 YES RMS Displacement 0.000216 0.001200 YES Predicted change in Energy=-2.337058D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5541 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5147 -DE/DX = -0.0001 ! ! R3 R(1,10) 1.5512 -DE/DX = 0.0 ! ! R4 R(1,19) 1.0941 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5546 -DE/DX = 0.0 ! ! R6 R(2,20) 1.0949 -DE/DX = 0.0 ! ! R7 R(2,21) 1.0945 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5541 -DE/DX = 0.0 ! ! R9 R(3,22) 1.0949 -DE/DX = 0.0 ! ! R10 R(3,23) 1.0945 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5147 -DE/DX = -0.0001 ! ! R12 R(4,11) 1.5511 -DE/DX = 0.0 ! ! R13 R(4,18) 1.0941 -DE/DX = 0.0 ! ! R14 R(5,6) 1.3395 -DE/DX = 0.0 ! ! R15 R(5,7) 1.0869 -DE/DX = 0.0 ! ! R16 R(6,8) 1.0869 -DE/DX = 0.0 ! ! R17 R(9,12) 1.1027 -DE/DX = -0.0001 ! ! R18 R(9,13) 1.097 -DE/DX = -0.0001 ! ! R19 R(9,14) 1.4124 -DE/DX = 0.0001 ! ! R20 R(9,15) 1.4124 -DE/DX = 0.0001 ! ! R21 R(10,11) 1.5546 -DE/DX = 0.0001 ! ! R22 R(10,15) 1.4281 -DE/DX = 0.0 ! ! R23 R(10,16) 1.0944 -DE/DX = 0.0 ! ! R24 R(11,14) 1.4281 -DE/DX = 0.0 ! ! R25 R(11,17) 1.0944 -DE/DX = 0.0 ! ! A1 A(2,1,6) 108.0651 -DE/DX = 0.0 ! ! A2 A(2,1,10) 108.8419 -DE/DX = 0.0 ! ! A3 A(2,1,19) 110.7442 -DE/DX = 0.0 ! ! A4 A(6,1,10) 106.3536 -DE/DX = 0.0 ! ! A5 A(6,1,19) 112.7395 -DE/DX = 0.0 ! ! A6 A(10,1,19) 109.9316 -DE/DX = 0.0 ! ! A7 A(1,2,3) 109.4864 -DE/DX = 0.0 ! ! A8 A(1,2,20) 109.0096 -DE/DX = 0.0 ! ! A9 A(1,2,21) 108.9789 -DE/DX = 0.0 ! ! A10 A(3,2,20) 111.4024 -DE/DX = 0.0 ! ! A11 A(3,2,21) 110.9352 -DE/DX = 0.0 ! ! A12 A(20,2,21) 106.9578 -DE/DX = 0.0 ! ! A13 A(2,3,4) 109.4864 -DE/DX = 0.0 ! ! A14 A(2,3,22) 111.4024 -DE/DX = 0.0 ! ! A15 A(2,3,23) 110.9353 -DE/DX = 0.0 ! ! A16 A(4,3,22) 109.01 -DE/DX = 0.0 ! ! A17 A(4,3,23) 108.9787 -DE/DX = 0.0 ! ! A18 A(22,3,23) 106.9574 -DE/DX = 0.0 ! ! A19 A(3,4,5) 108.065 -DE/DX = 0.0 ! ! A20 A(3,4,11) 108.8427 -DE/DX = 0.0 ! ! A21 A(3,4,18) 110.7443 -DE/DX = 0.0 ! ! A22 A(5,4,11) 106.353 -DE/DX = 0.0 ! ! A23 A(5,4,18) 112.7393 -DE/DX = 0.0 ! ! A24 A(11,4,18) 109.9316 -DE/DX = 0.0 ! ! A25 A(4,5,6) 114.4098 -DE/DX = 0.0 ! ! A26 A(4,5,7) 121.6976 -DE/DX = 0.0 ! ! A27 A(6,5,7) 123.8866 -DE/DX = 0.0 ! ! A28 A(1,6,5) 114.4097 -DE/DX = 0.0 ! ! A29 A(1,6,8) 121.6976 -DE/DX = 0.0 ! ! A30 A(5,6,8) 123.8865 -DE/DX = 0.0 ! ! A31 A(12,9,13) 109.3619 -DE/DX = 0.0001 ! ! A32 A(12,9,14) 110.4966 -DE/DX = 0.0 ! ! A33 A(12,9,15) 110.4957 -DE/DX = 0.0 ! ! A34 A(13,9,14) 109.0666 -DE/DX = 0.0 ! ! A35 A(13,9,15) 109.0672 -DE/DX = 0.0 ! ! A36 A(14,9,15) 108.3195 -DE/DX = 0.0 ! ! A37 A(1,10,11) 109.5241 -DE/DX = 0.0 ! ! A38 A(1,10,15) 113.8947 -DE/DX = 0.0 ! ! A39 A(1,10,16) 109.4539 -DE/DX = 0.0 ! ! A40 A(11,10,15) 104.9168 -DE/DX = 0.0 ! ! A41 A(11,10,16) 111.9023 -DE/DX = 0.0 ! ! A42 A(15,10,16) 107.1153 -DE/DX = 0.0 ! ! A43 A(4,11,10) 109.5241 -DE/DX = 0.0 ! ! A44 A(4,11,14) 113.8962 -DE/DX = 0.0 ! ! A45 A(4,11,17) 109.4531 -DE/DX = 0.0 ! ! A46 A(10,11,14) 104.9166 -DE/DX = 0.0 ! ! A47 A(10,11,17) 111.9025 -DE/DX = 0.0 ! ! A48 A(14,11,17) 107.1147 -DE/DX = 0.0 ! ! A49 A(9,14,11) 109.1082 -DE/DX = 0.0 ! ! A50 A(9,15,10) 109.1082 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -54.794 -DE/DX = 0.0 ! ! D2 D(6,1,2,20) -176.8889 -DE/DX = 0.0 ! ! D3 D(6,1,2,21) 66.7064 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 60.3085 -DE/DX = 0.0 ! ! D5 D(10,1,2,20) -61.7864 -DE/DX = 0.0 ! ! D6 D(10,1,2,21) -178.1911 -DE/DX = 0.0 ! ! D7 D(19,1,2,3) -178.733 -DE/DX = 0.0 ! ! D8 D(19,1,2,20) 59.1721 -DE/DX = 0.0 ! ! D9 D(19,1,2,21) -57.2326 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 57.7678 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -121.3668 -DE/DX = 0.0 ! ! D12 D(10,1,6,5) -58.9591 -DE/DX = 0.0 ! ! D13 D(10,1,6,8) 121.9063 -DE/DX = 0.0 ! ! D14 D(19,1,6,5) -179.5031 -DE/DX = 0.0 ! ! D15 D(19,1,6,8) 1.3623 -DE/DX = 0.0 ! ! D16 D(2,1,10,11) -60.3327 -DE/DX = 0.0 ! ! D17 D(2,1,10,15) 56.7849 -DE/DX = 0.0 ! ! D18 D(2,1,10,16) 176.6432 -DE/DX = 0.0 ! ! D19 D(6,1,10,11) 55.8736 -DE/DX = 0.0 ! ! D20 D(6,1,10,15) 172.9912 -DE/DX = 0.0 ! ! D21 D(6,1,10,16) -67.1505 -DE/DX = 0.0 ! ! D22 D(19,1,10,11) 178.2117 -DE/DX = 0.0 ! ! D23 D(19,1,10,15) -64.6708 -DE/DX = 0.0 ! ! D24 D(19,1,10,16) 55.1876 -DE/DX = 0.0 ! ! D25 D(1,2,3,4) -0.0002 -DE/DX = 0.0 ! ! D26 D(1,2,3,22) -120.6511 -DE/DX = 0.0 ! ! D27 D(1,2,3,23) 120.3134 -DE/DX = 0.0 ! ! D28 D(20,2,3,4) 120.6503 -DE/DX = 0.0 ! ! D29 D(20,2,3,22) -0.0007 -DE/DX = 0.0 ! ! D30 D(20,2,3,23) -119.0362 -DE/DX = 0.0 ! ! D31 D(21,2,3,4) -120.3139 -DE/DX = 0.0 ! ! D32 D(21,2,3,22) 119.0352 -DE/DX = 0.0 ! ! D33 D(21,2,3,23) -0.0003 -DE/DX = 0.0 ! ! D34 D(2,3,4,5) 54.7942 -DE/DX = 0.0 ! ! D35 D(2,3,4,11) -60.3079 -DE/DX = 0.0 ! ! D36 D(2,3,4,18) 178.733 -DE/DX = 0.0 ! ! D37 D(22,3,4,5) 176.8894 -DE/DX = 0.0 ! ! D38 D(22,3,4,11) 61.7873 -DE/DX = 0.0 ! ! D39 D(22,3,4,18) -59.1718 -DE/DX = 0.0 ! ! D40 D(23,3,4,5) -66.7062 -DE/DX = 0.0 ! ! D41 D(23,3,4,11) 178.1917 -DE/DX = 0.0 ! ! D42 D(23,3,4,18) 57.2326 -DE/DX = 0.0 ! ! D43 D(3,4,5,6) -57.7682 -DE/DX = 0.0 ! ! D44 D(3,4,5,7) 121.3664 -DE/DX = 0.0 ! ! D45 D(11,4,5,6) 58.9593 -DE/DX = 0.0 ! ! D46 D(11,4,5,7) -121.9061 -DE/DX = 0.0 ! ! D47 D(18,4,5,6) 179.5027 -DE/DX = 0.0 ! ! D48 D(18,4,5,7) -1.3627 -DE/DX = 0.0 ! ! D49 D(3,4,11,10) 60.3306 -DE/DX = 0.0 ! ! D50 D(3,4,11,14) -56.7876 -DE/DX = 0.0 ! ! D51 D(3,4,11,17) -176.6456 -DE/DX = 0.0 ! ! D52 D(5,4,11,10) -55.8756 -DE/DX = 0.0 ! ! D53 D(5,4,11,14) -172.9938 -DE/DX = 0.0 ! ! D54 D(5,4,11,17) 67.1482 -DE/DX = 0.0 ! ! D55 D(18,4,11,10) -178.2131 -DE/DX = 0.0 ! ! D56 D(18,4,11,14) 64.6688 -DE/DX = 0.0 ! ! D57 D(18,4,11,17) -55.1892 -DE/DX = 0.0 ! ! D58 D(4,5,6,1) 0.0002 -DE/DX = 0.0 ! ! D59 D(4,5,6,8) 179.1133 -DE/DX = 0.0 ! ! D60 D(7,5,6,1) -179.1128 -DE/DX = 0.0 ! ! D61 D(7,5,6,8) 0.0003 -DE/DX = 0.0 ! ! D62 D(12,9,14,11) -102.0577 -DE/DX = 0.0 ! ! D63 D(13,9,14,11) 137.698 -DE/DX = 0.0 ! ! D64 D(15,9,14,11) 19.1087 -DE/DX = 0.0 ! ! D65 D(12,9,15,10) 102.0604 -DE/DX = 0.0 ! ! D66 D(13,9,15,10) -137.6956 -DE/DX = 0.0 ! ! D67 D(14,9,15,10) -19.1066 -DE/DX = 0.0 ! ! D68 D(1,10,11,4) 0.0014 -DE/DX = 0.0 ! ! D69 D(1,10,11,14) 122.6334 -DE/DX = 0.0 ! ! D70 D(1,10,11,17) -121.5595 -DE/DX = 0.0 ! ! D71 D(15,10,11,4) -122.6289 -DE/DX = 0.0 ! ! D72 D(15,10,11,14) 0.003 -DE/DX = 0.0 ! ! D73 D(15,10,11,17) 115.8101 -DE/DX = 0.0 ! ! D74 D(16,10,11,4) 121.5632 -DE/DX = 0.0 ! ! D75 D(16,10,11,14) -115.8048 -DE/DX = 0.0 ! ! D76 D(16,10,11,17) 0.0023 -DE/DX = 0.0 ! ! D77 D(1,10,15,9) -108.3173 -DE/DX = 0.0 ! ! D78 D(11,10,15,9) 11.4382 -DE/DX = 0.0 ! ! D79 D(16,10,15,9) 130.5131 -DE/DX = 0.0 ! ! D80 D(4,11,14,9) 108.313 -DE/DX = 0.0 ! ! D81 D(10,11,14,9) -11.4432 -DE/DX = 0.0 ! ! D82 D(17,11,14,9) -130.518 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.792055 1.295635 -0.026707 2 6 0 0.694440 0.778170 1.435421 3 6 0 0.694294 -0.776440 1.436414 4 6 0 0.791808 -1.295791 -0.025049 5 6 0 2.013795 -0.670364 -0.665221 6 6 0 2.013921 0.669158 -0.666080 7 1 0 2.819455 -1.276691 -1.070919 8 1 0 2.819693 1.274812 -1.072560 9 6 0 -2.296173 0.000392 0.306773 10 6 0 -0.432842 0.776842 -0.824547 11 6 0 -0.432977 -0.777788 -0.823570 12 1 0 -2.176690 0.001047 1.403029 13 1 0 -3.364426 0.000343 0.057364 14 8 0 -1.690956 -1.144932 -0.255972 15 8 0 -1.690726 1.144925 -0.257345 16 1 0 -0.405728 1.184428 -1.839821 17 1 0 -0.405894 -1.186658 -1.838328 18 1 0 0.815883 -2.389381 -0.046892 19 1 0 0.816336 2.389191 -0.049946 20 1 0 -0.215139 1.178085 1.895282 21 1 0 1.540655 1.169544 2.008770 22 1 0 -0.215355 -1.175596 1.896798 23 1 0 1.540438 -1.167241 2.010259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554064 0.000000 3 C 2.538459 1.554610 0.000000 4 C 2.591427 2.538458 1.554063 0.000000 5 C 2.401146 2.872568 2.483789 1.514672 0.000000 6 C 1.514671 2.483791 2.872569 2.401147 1.339522 7 H 3.437672 3.875549 3.324648 2.281570 1.086881 8 H 2.281569 3.324653 3.875552 3.437673 2.144553 9 C 3.365415 3.289764 3.289749 3.365386 4.468837 10 C 1.551150 2.525513 2.965647 2.536685 2.847073 11 C 2.536686 2.965656 2.525524 1.551149 2.454243 12 H 3.540276 2.974619 2.974584 3.540223 4.721082 13 H 4.354445 4.356427 4.356419 4.354428 5.467837 14 O 3.489165 3.499892 2.947774 2.498039 3.757377 15 O 2.498021 2.947707 3.499826 3.489131 4.145493 16 H 2.175875 3.478882 3.973508 3.298330 3.267113 17 H 3.298307 3.973502 3.478884 2.175863 2.738181 18 H 3.685148 3.499340 2.194666 1.094072 2.184569 19 H 1.094072 2.194666 3.499339 3.685148 3.342656 20 H 2.173085 1.094869 2.204040 3.289631 3.865370 21 H 2.172434 1.094524 2.197901 3.282540 3.280145 22 H 3.289640 2.204041 1.094870 2.173090 3.433411 23 H 3.282539 2.197903 1.094524 2.172430 2.762091 6 7 8 9 10 6 C 0.000000 7 H 2.144553 0.000000 8 H 1.086881 2.551504 0.000000 9 C 4.468848 5.449644 5.449659 0.000000 10 C 2.454253 3.854235 3.299768 2.314036 0.000000 11 C 2.847063 3.299758 3.854222 2.314030 1.554630 12 H 4.721102 5.719658 5.719691 1.102747 2.933421 13 H 5.467843 6.414376 6.414385 1.096983 3.158307 14 O 4.145506 4.585335 5.183428 1.412351 2.366293 15 O 3.757370 5.183421 4.585338 1.412357 1.428102 16 H 2.738224 4.129179 3.316654 3.095738 1.094369 17 H 3.267066 3.316609 4.129122 3.095755 2.209934 18 H 3.342656 2.510181 4.300413 3.939668 3.491278 19 H 2.184570 4.300414 2.510183 3.939710 2.181770 20 H 3.433408 4.902349 4.245898 2.870717 2.757872 21 H 2.762099 4.135684 3.337906 4.357173 3.475139 22 H 3.865376 4.245896 4.902357 2.870701 3.356342 23 H 3.280143 3.337892 4.135685 4.357156 3.963511 11 12 13 14 15 11 C 0.000000 12 H 2.933404 0.000000 13 H 3.158310 1.794863 0.000000 14 O 1.428101 2.074003 2.051910 0.000000 15 O 2.366298 2.073996 2.051922 2.289857 0.000000 16 H 2.209932 3.879790 3.708809 3.096176 2.038875 17 H 1.094368 3.879788 3.708845 2.038866 3.096220 18 H 2.181768 4.095352 4.816288 2.806530 4.338052 19 H 3.491279 4.095433 4.816314 4.338084 2.806522 20 H 3.356344 2.339960 3.831844 3.493183 2.610030 21 H 3.963518 3.943471 5.406925 4.574840 3.946860 22 H 2.757900 2.339900 3.831840 2.610126 3.493117 23 H 3.475145 3.943433 5.406917 3.946924 4.574774 16 17 18 19 20 16 H 0.000000 17 H 2.371086 0.000000 18 H 4.180793 2.479622 0.000000 19 H 2.479626 4.180771 4.778572 0.000000 20 H 3.739967 4.423600 4.190686 2.512892 0.000000 21 H 4.312804 4.913339 4.173366 2.500098 1.759478 22 H 4.423604 3.739999 2.512898 4.190692 2.353681 23 H 4.913352 4.312796 2.500096 4.173365 2.931863 21 22 23 21 H 0.000000 22 H 2.931857 0.000000 23 H 2.336785 1.759475 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 -0.797455 -1.295710 -0.028438 2 6 0 -0.701543 -0.777364 1.433491 3 6 0 -0.701527 0.777246 1.433556 4 6 0 -0.797425 1.295717 -0.028327 5 6 0 -2.018633 0.669805 -0.669512 6 6 0 -2.018646 -0.669717 -0.669571 7 1 0 -2.823882 1.275822 -1.076487 8 1 0 -2.823906 -1.275682 -1.076604 9 6 0 2.290284 -0.000009 0.307775 10 6 0 0.428304 -0.777290 -0.825196 11 6 0 0.428309 0.777339 -0.825148 12 1 0 2.169558 -0.000019 1.403894 13 1 0 3.358821 -0.000018 0.059578 14 8 0 1.685612 1.144928 -0.256341 15 8 0 1.685574 -1.144929 -0.256346 16 1 0 0.402376 -1.185485 -1.840256 17 1 0 0.402344 1.185601 -1.840180 18 1 0 -0.821567 2.389291 -0.050851 19 1 0 -0.821618 -2.389281 -0.051051 20 1 0 0.207547 -1.176927 1.894623 21 1 0 -1.548375 -1.168466 2.006113 22 1 0 0.207565 1.176754 1.894733 23 1 0 -1.548355 1.168319 2.006207 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115061 1.1809864 1.0821750 ********************************************************************** 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 -- -19.15183 -19.15183 -10.27628 -10.23798 -10.23780 Alpha occ. eigenvalues -- -10.19216 -10.19213 -10.18532 -10.18448 -10.18257 Alpha occ. eigenvalues -- -10.18239 -1.08218 -0.99186 -0.86267 -0.75237 Alpha occ. eigenvalues -- -0.74956 -0.74118 -0.64157 -0.61847 -0.59224 Alpha occ. eigenvalues -- -0.58780 -0.52794 -0.50955 -0.49770 -0.48526 Alpha occ. eigenvalues -- -0.44835 -0.43796 -0.43331 -0.40530 -0.40505 Alpha occ. eigenvalues -- -0.39495 -0.38605 -0.37601 -0.35192 -0.33597 Alpha occ. eigenvalues -- -0.32368 -0.30711 -0.29996 -0.26220 -0.26126 Alpha occ. eigenvalues -- -0.23774 Alpha virt. eigenvalues -- 0.01200 0.08131 0.10153 0.10908 0.13089 Alpha virt. eigenvalues -- 0.13592 0.14062 0.14499 0.15470 0.17191 Alpha virt. eigenvalues -- 0.17328 0.17610 0.20204 0.20530 0.21067 Alpha virt. eigenvalues -- 0.22024 0.22365 0.22763 0.23991 0.24675 Alpha virt. eigenvalues -- 0.25522 0.28059 0.31709 0.34531 0.39842 Alpha virt. eigenvalues -- 0.42239 0.48767 0.50029 0.51624 0.53863 Alpha virt. eigenvalues -- 0.55204 0.55505 0.56420 0.59579 0.59598 Alpha virt. eigenvalues -- 0.61127 0.62250 0.63524 0.64067 0.66716 Alpha virt. eigenvalues -- 0.67521 0.67865 0.71088 0.71142 0.76824 Alpha virt. eigenvalues -- 0.78468 0.80788 0.81095 0.82502 0.83158 Alpha virt. eigenvalues -- 0.84535 0.84827 0.85255 0.86461 0.86754 Alpha virt. eigenvalues -- 0.88028 0.89900 0.91604 0.92073 0.93371 Alpha virt. eigenvalues -- 0.94089 0.94859 0.96365 1.02683 1.03205 Alpha virt. eigenvalues -- 1.08793 1.10655 1.11224 1.16005 1.17479 Alpha virt. eigenvalues -- 1.19824 1.21352 1.25605 1.30469 1.33020 Alpha virt. eigenvalues -- 1.37306 1.39221 1.48523 1.48891 1.53244 Alpha virt. eigenvalues -- 1.58331 1.60900 1.62663 1.63874 1.67143 Alpha virt. eigenvalues -- 1.69920 1.71229 1.74329 1.76614 1.77146 Alpha virt. eigenvalues -- 1.78117 1.83546 1.83723 1.87127 1.90599 Alpha virt. eigenvalues -- 1.92546 1.93274 1.99707 2.01135 2.01480 Alpha virt. eigenvalues -- 2.02179 2.05147 2.05680 2.07263 2.09644 Alpha virt. eigenvalues -- 2.12498 2.12960 2.18738 2.21056 2.21616 Alpha virt. eigenvalues -- 2.24409 2.26305 2.31062 2.36655 2.37321 Alpha virt. eigenvalues -- 2.39123 2.41233 2.44114 2.46303 2.46839 Alpha virt. eigenvalues -- 2.48834 2.54457 2.57286 2.62386 2.66999 Alpha virt. eigenvalues -- 2.67646 2.69547 2.70666 2.72697 2.77714 Alpha virt. eigenvalues -- 2.82173 2.82568 2.86896 2.89868 2.92678 Alpha virt. eigenvalues -- 2.99072 3.15595 4.01866 4.17455 4.21396 Alpha virt. eigenvalues -- 4.26807 4.27413 4.41456 4.42803 4.56006 Alpha virt. eigenvalues -- 4.56467 4.71280 5.03156 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.15183 -19.15183 -10.27628 -10.23798 -10.23780 1 1 C 1S 0.00000 0.00001 0.00005 0.00134 0.00129 2 2S -0.00001 0.00004 0.00020 -0.00022 -0.00056 3 2PX -0.00002 0.00005 0.00000 -0.00008 0.00023 4 2PY -0.00001 0.00000 0.00004 -0.00006 -0.00005 5 2PZ 0.00000 0.00001 0.00003 -0.00001 -0.00025 6 3S -0.00046 0.00019 -0.00126 0.00328 0.00682 7 3PX 0.00011 -0.00028 -0.00031 0.00183 0.00257 8 3PY -0.00019 0.00005 -0.00080 0.00067 0.00225 9 3PZ -0.00006 -0.00025 -0.00064 -0.00045 -0.00021 10 4XX -0.00002 0.00000 0.00002 -0.00023 -0.00014 11 4YY -0.00002 0.00002 0.00003 -0.00012 -0.00024 12 4ZZ -0.00001 0.00002 0.00004 -0.00023 -0.00025 13 4XY 0.00002 -0.00003 -0.00003 0.00002 0.00006 14 4XZ -0.00002 0.00000 -0.00004 0.00006 0.00006 15 4YZ -0.00001 0.00000 -0.00002 0.00003 0.00001 16 2 C 1S -0.00001 -0.00001 -0.00005 -0.00010 -0.00017 17 2S -0.00002 -0.00006 -0.00012 -0.00020 -0.00046 18 2PX -0.00004 0.00002 -0.00010 -0.00012 -0.00015 19 2PY -0.00001 -0.00003 -0.00004 -0.00004 0.00004 20 2PZ 0.00003 -0.00002 0.00000 0.00015 0.00026 21 3S 0.00018 0.00036 0.00102 0.00002 0.00081 22 3PX 0.00019 0.00005 0.00031 0.00055 0.00164 23 3PY 0.00008 -0.00004 -0.00011 0.00016 0.00106 24 3PZ -0.00023 -0.00002 -0.00051 -0.00019 -0.00037 25 4XX -0.00003 -0.00001 -0.00008 -0.00006 -0.00011 26 4YY -0.00002 -0.00001 -0.00006 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-0.00129 47 2S 0.00002 0.00004 0.00020 -0.00023 0.00056 48 2PX 0.00004 0.00004 0.00000 -0.00008 -0.00023 49 2PY -0.00001 0.00000 -0.00004 0.00006 -0.00005 50 2PZ 0.00001 0.00001 0.00003 -0.00001 0.00025 51 3S 0.00049 0.00005 -0.00126 0.00329 -0.00682 52 3PX -0.00018 -0.00023 -0.00031 0.00184 -0.00257 53 3PY -0.00019 0.00001 0.00080 -0.00068 0.00225 54 3PZ -0.00001 -0.00026 -0.00064 -0.00045 0.00021 55 4XX 0.00002 -0.00001 0.00002 -0.00023 0.00014 56 4YY 0.00003 0.00001 0.00003 -0.00012 0.00023 57 4ZZ 0.00001 0.00001 0.00004 -0.00023 0.00025 58 4XY 0.00002 0.00002 0.00003 -0.00002 0.00006 59 4XZ 0.00002 -0.00001 -0.00004 0.00006 -0.00006 60 4YZ -0.00001 0.00000 0.00002 -0.00003 0.00001 61 5 C 1S 0.00003 0.00002 -0.00003 -0.00009 0.00008 62 2S 0.00012 0.00007 -0.00009 -0.00022 0.00022 63 2PX 0.00003 0.00001 -0.00002 -0.00007 0.00009 64 2PY 0.00001 -0.00002 0.00005 0.00002 0.00004 65 2PZ 0.00000 0.00000 0.00002 -0.00002 0.00011 66 3S -0.00107 -0.00031 0.00015 0.00059 0.00006 67 3PX 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0.00000 -0.00054 -0.00059 169 4YY 0.00000 0.00000 0.00000 -0.00042 -0.00479 170 4ZZ 0.00000 0.00000 0.00000 -0.00042 -0.00476 171 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 16 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00007 175 2S 0.00000 -0.00001 -0.00001 0.00014 -0.00204 176 17 H 1S 0.00000 0.00009 0.00000 0.00000 0.00000 177 2S 0.00000 0.00011 0.00001 0.00000 0.00004 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S -0.00001 0.00000 0.00000 0.00000 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00000 -0.00001 0.00013 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 -0.00001 0.00011 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00003 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 161 162 163 164 165 161 2PX 0.60698 162 2PY 0.00000 0.66108 163 2PZ 0.00000 0.00000 0.76270 164 3S 0.00000 0.00000 0.00000 0.78378 165 3PX 0.18549 0.00000 0.00000 0.00000 0.23649 166 3PY 0.00000 0.21354 0.00000 0.00000 0.00000 167 3PZ 0.00000 0.00000 0.25787 0.00000 0.00000 168 4XX 0.00000 0.00000 0.00000 -0.00171 0.00000 169 4YY 0.00000 0.00000 0.00000 -0.01358 0.00000 170 4ZZ 0.00000 0.00000 0.00000 -0.00710 0.00000 171 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 16 H 1S 0.00000 0.00000 -0.00026 -0.00277 0.00091 175 2S 0.00031 -0.00001 -0.00569 -0.01117 0.00433 176 17 H 1S 0.00000 0.00000 0.00000 0.00002 0.00002 177 2S 0.00008 0.00015 -0.00002 0.00061 0.00058 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S 0.00000 0.00000 0.00000 0.00001 -0.00004 180 19 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00012 181 2S -0.00017 0.00013 0.00000 0.00134 -0.00107 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00003 183 2S 0.00027 0.00001 0.00088 0.00143 0.00203 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S 0.00000 0.00000 0.00000 0.00004 0.00006 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S -0.00001 0.00001 -0.00002 -0.00004 -0.00023 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 166 167 168 169 170 166 3PY 0.27752 167 3PZ 0.00000 0.35382 168 4XX 0.00000 0.00000 0.00107 169 4YY 0.00000 0.00000 -0.00009 0.00280 170 4ZZ 0.00000 0.00000 0.00000 -0.00002 0.00072 171 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 16 H 1S -0.00001 -0.00536 0.00002 0.00000 0.00009 175 2S 0.00001 -0.02174 -0.00002 0.00002 0.00063 176 17 H 1S 0.00004 0.00000 0.00000 0.00000 0.00000 177 2S 0.00133 -0.00013 0.00001 0.00002 -0.00002 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S -0.00004 0.00000 0.00000 0.00000 0.00000 180 19 H 1S -0.00003 0.00000 0.00000 0.00000 0.00000 181 2S 0.00072 0.00000 -0.00005 -0.00001 0.00000 182 20 H 1S 0.00000 -0.00017 0.00000 0.00000 0.00000 183 2S 0.00004 0.00486 -0.00002 -0.00006 0.00003 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S 0.00000 0.00005 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00013 -0.00023 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 171 172 173 174 175 171 4XY 0.00151 172 4XZ 0.00000 0.00050 173 4YZ 0.00000 0.00000 0.00134 174 16 H 1S 0.00000 0.00009 0.00000 0.22184 175 2S 0.00000 0.00011 0.00001 0.11517 0.16283 176 17 H 1S 0.00000 0.00000 0.00000 -0.00002 -0.00109 177 2S 0.00000 -0.00001 -0.00001 -0.00109 -0.00382 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S 0.00000 0.00000 0.00000 0.00000 -0.00016 180 19 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00067 181 2S -0.00001 0.00000 0.00000 -0.00072 -0.00360 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00003 0.00000 0.00001 0.00024 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S 0.00000 0.00000 0.00000 0.00000 -0.00015 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 -0.00004 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00001 176 177 178 179 180 176 17 H 1S 0.22184 177 2S 0.11517 0.16283 178 18 H 1S -0.00001 -0.00067 0.21819 179 2S -0.00072 -0.00360 0.11516 0.16159 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.21819 181 2S 0.00000 -0.00016 0.00000 0.00000 0.11516 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 183 2S 0.00000 -0.00004 0.00000 -0.00013 -0.00033 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 185 2S 0.00000 0.00001 0.00000 -0.00014 -0.00044 186 22 H 1S 0.00000 0.00000 -0.00001 -0.00028 0.00000 187 2S 0.00001 0.00024 -0.00033 -0.00059 0.00000 188 23 H 1S 0.00000 0.00000 -0.00001 -0.00037 0.00000 189 2S 0.00000 -0.00015 -0.00044 -0.00157 0.00000 181 182 183 184 185 181 2S 0.16159 182 20 H 1S -0.00028 0.21466 183 2S -0.00059 0.10880 0.15501 184 21 H 1S -0.00037 -0.00050 -0.00744 0.21534 185 2S -0.00157 -0.00735 -0.02040 0.11192 0.15203 186 22 H 1S 0.00000 -0.00003 -0.00143 0.00000 0.00036 187 2S -0.00013 -0.00143 -0.00710 0.00035 0.00345 188 23 H 1S 0.00000 0.00000 0.00035 -0.00004 -0.00165 189 2S -0.00014 0.00036 0.00345 -0.00165 -0.00732 186 187 188 189 186 22 H 1S 0.21466 187 2S 0.10880 0.15501 188 23 H 1S -0.00050 -0.00744 0.21534 189 2S -0.00735 -0.02040 0.11192 0.15203 Gross orbital populations: 1 1 1 C 1S 1.99295 2 2S 0.68124 3 2PX 0.68961 4 2PY 0.72281 5 2PZ 0.68573 6 3S 0.59377 7 3PX 0.22731 8 3PY 0.29307 9 3PZ 0.23823 10 4XX -0.00487 11 4YY 0.01098 12 4ZZ -0.00444 13 4XY 0.00600 14 4XZ 0.01053 15 4YZ 0.00589 16 2 C 1S 1.99223 17 2S 0.68035 18 2PX 0.72683 19 2PY 0.68418 20 2PZ 0.68604 21 3S 0.59557 22 3PX 0.33935 23 3PY 0.27163 24 3PZ 0.27918 25 4XX 0.00595 26 4YY -0.00232 27 4ZZ -0.00199 28 4XY 0.00707 29 4XZ 0.00963 30 4YZ 0.00714 31 3 C 1S 1.99223 32 2S 0.68035 33 2PX 0.72682 34 2PY 0.68418 35 2PZ 0.68604 36 3S 0.59557 37 3PX 0.33935 38 3PY 0.27163 39 3PZ 0.27918 40 4XX 0.00595 41 4YY -0.00232 42 4ZZ -0.00199 43 4XY 0.00707 44 4XZ 0.00964 45 4YZ 0.00715 46 4 C 1S 1.99295 47 2S 0.68124 48 2PX 0.68961 49 2PY 0.72281 50 2PZ 0.68573 51 3S 0.59377 52 3PX 0.22731 53 3PY 0.29307 54 3PZ 0.23822 55 4XX -0.00487 56 4YY 0.01098 57 4ZZ -0.00444 58 4XY 0.00600 59 4XZ 0.01053 60 4YZ 0.00589 61 5 C 1S 1.99207 62 2S 0.70481 63 2PX 0.68837 64 2PY 0.76738 65 2PZ 0.60141 66 3S 0.52880 67 3PX 0.24978 68 3PY 0.19742 69 3PZ 0.37926 70 4XX 0.00056 71 4YY 0.00282 72 4ZZ -0.01856 73 4XY 0.01249 74 4XZ 0.00419 75 4YZ 0.00741 76 6 C 1S 1.99207 77 2S 0.70481 78 2PX 0.68837 79 2PY 0.76738 80 2PZ 0.60141 81 3S 0.52879 82 3PX 0.24978 83 3PY 0.19742 84 3PZ 0.37926 85 4XX 0.00056 86 4YY 0.00282 87 4ZZ -0.01856 88 4XY 0.01249 89 4XZ 0.00419 90 4YZ 0.00741 91 7 H 1S 0.53036 92 2S 0.33891 93 8 H 1S 0.53036 94 2S 0.33891 95 9 C 1S 1.99196 96 2S 0.70804 97 2PX 0.72341 98 2PY 0.54088 99 2PZ 0.72452 100 3S 0.44539 101 3PX 0.23825 102 3PY 0.10383 103 3PZ 0.23919 104 4XX 0.01351 105 4YY 0.00486 106 4ZZ 0.01365 107 4XY 0.01898 108 4XZ 0.00674 109 4YZ 0.02047 110 10 C 1S 1.99264 111 2S 0.69815 112 2PX 0.60439 113 2PY 0.70705 114 2PZ 0.71233 115 3S 0.48228 116 3PX 0.13475 117 3PY 0.23681 118 3PZ 0.25907 119 4XX 0.00560 120 4YY -0.00070 121 4ZZ 0.00763 122 4XY 0.01050 123 4XZ 0.01486 124 4YZ 0.00796 125 11 C 1S 1.99264 126 2S 0.69815 127 2PX 0.60438 128 2PY 0.70706 129 2PZ 0.71233 130 3S 0.48228 131 3PX 0.13474 132 3PY 0.23681 133 3PZ 0.25907 134 4XX 0.00560 135 4YY -0.00070 136 4ZZ 0.00762 137 4XY 0.01050 138 4XZ 0.01486 139 4YZ 0.00797 140 12 H 1S 0.54351 141 2S 0.33701 142 13 H 1S 0.54159 143 2S 0.31469 144 14 O 1S 1.99233 145 2S 0.89296 146 2PX 0.89246 147 2PY 0.95956 148 2PZ 1.06569 149 3S 1.01998 150 3PX 0.48929 151 3PY 0.56353 152 3PZ 0.62281 153 4XX 0.00515 154 4YY -0.00267 155 4ZZ -0.00986 156 4XY 0.00757 157 4XZ 0.00338 158 4YZ 0.00547 159 15 O 1S 1.99233 160 2S 0.89296 161 2PX 0.89247 162 2PY 0.95956 163 2PZ 1.06568 164 3S 1.01998 165 3PX 0.48929 166 3PY 0.56353 167 3PZ 0.62281 168 4XX 0.00515 169 4YY -0.00267 170 4ZZ -0.00986 171 4XY 0.00757 172 4XZ 0.00338 173 4YZ 0.00547 174 16 H 1S 0.53953 175 2S 0.31925 176 17 H 1S 0.53953 177 2S 0.31925 178 18 H 1S 0.53498 179 2S 0.33522 180 19 H 1S 0.53498 181 2S 0.33522 182 20 H 1S 0.53027 183 2S 0.31902 184 21 H 1S 0.53167 185 2S 0.32674 186 22 H 1S 0.53027 187 2S 0.31902 188 23 H 1S 0.53167 189 2S 0.32674 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.070546 0.345633 -0.039856 0.009581 -0.051474 0.345818 2 C 0.345633 5.086300 0.357692 -0.039855 -0.033367 -0.025714 3 C -0.039856 0.357692 5.086298 0.345633 -0.025714 -0.033367 4 C 0.009581 -0.039855 0.345633 5.070552 0.345813 -0.051474 5 C -0.051474 -0.033367 -0.025714 0.345813 4.978402 0.654521 6 C 0.345818 -0.025714 -0.033367 -0.051474 0.654521 4.978393 7 H 0.005506 -0.000176 0.003483 -0.041981 0.366283 -0.047069 8 H -0.041981 0.003483 -0.000176 0.005506 -0.047069 0.366283 9 C 0.001076 0.000601 0.000601 0.001075 -0.000127 -0.000127 10 C 0.347115 -0.025786 -0.024580 -0.048203 -0.017402 -0.033692 11 C -0.048202 -0.024581 -0.025785 0.347114 -0.033692 -0.017402 12 H 0.002675 -0.001133 -0.001134 0.002675 -0.000110 -0.000110 13 H -0.000426 0.000148 0.000148 -0.000426 0.000015 0.000015 14 O -0.001098 0.000883 -0.001633 -0.045174 0.002474 0.000846 15 O -0.045176 -0.001634 0.000883 -0.001099 0.000846 0.002474 16 H -0.063392 0.006120 0.000110 0.003266 0.001584 0.002431 17 H 0.003266 0.000110 0.006121 -0.063394 0.002431 0.001584 18 H -0.000011 0.005162 -0.040577 0.370090 -0.035311 0.006776 19 H 0.370090 -0.040577 0.005162 -0.000011 0.006776 -0.035311 20 H -0.033509 0.362107 -0.032808 0.001503 0.000880 0.005132 21 H -0.030500 0.368588 -0.030335 0.001613 0.002125 -0.004798 22 H 0.001503 -0.032809 0.362107 -0.033509 0.005133 0.000880 23 H 0.001613 -0.030335 0.368588 -0.030500 -0.004798 0.002125 7 8 9 10 11 12 1 C 0.005506 -0.041981 0.001076 0.347115 -0.048202 0.002675 2 C -0.000176 0.003483 0.000601 -0.025786 -0.024581 -0.001133 3 C 0.003483 -0.000176 0.000601 -0.024580 -0.025785 -0.001134 4 C -0.041981 0.005506 0.001075 -0.048203 0.347114 0.002675 5 C 0.366283 -0.047069 -0.000127 -0.017402 -0.033692 -0.000110 6 C -0.047069 0.366283 -0.000127 -0.033692 -0.017402 -0.000110 7 H 0.592959 -0.006582 0.000001 0.000008 0.002220 0.000000 8 H -0.006582 0.592960 0.000001 0.002220 0.000008 0.000000 9 C 0.000001 0.000001 4.641964 -0.057772 -0.057771 0.352788 10 C 0.000008 0.002220 -0.057772 4.895967 0.330848 0.002012 11 C 0.002220 0.000008 -0.057771 0.330848 4.895962 0.002011 12 H 0.000000 0.000000 0.352788 0.002012 0.002011 0.701784 13 H 0.000000 0.000000 0.373223 0.002830 0.002831 -0.073481 14 O -0.000051 0.000003 0.264210 -0.032039 0.227050 -0.053405 15 O 0.000003 -0.000051 0.264206 0.227049 -0.032038 -0.053407 16 H 0.000010 0.000333 0.005694 0.375349 -0.036497 -0.000608 17 H 0.000333 0.000010 0.005694 -0.036496 0.375350 -0.000608 18 H -0.005881 -0.000131 -0.000360 0.005517 -0.036974 0.000073 19 H -0.000131 -0.005881 -0.000360 -0.036973 0.005516 0.000073 20 H 0.000019 -0.000181 -0.000480 -0.009895 0.002526 0.000190 21 H -0.000003 0.000493 0.000015 0.004510 0.000201 0.000022 22 H -0.000181 0.000019 -0.000480 0.002526 -0.009894 0.000190 23 H 0.000493 -0.000003 0.000015 0.000201 0.004510 0.000022 13 14 15 16 17 18 1 C -0.000426 -0.001098 -0.045176 -0.063392 0.003266 -0.000011 2 C 0.000148 0.000883 -0.001634 0.006120 0.000110 0.005162 3 C 0.000148 -0.001633 0.000883 0.000110 0.006121 -0.040577 4 C -0.000426 -0.045174 -0.001099 0.003266 -0.063394 0.370090 5 C 0.000015 0.002474 0.000846 0.001584 0.002431 -0.035311 6 C 0.000015 0.000846 0.002474 0.002431 0.001584 0.006776 7 H 0.000000 -0.000051 0.000003 0.000010 0.000333 -0.005881 8 H 0.000000 0.000003 -0.000051 0.000333 0.000010 -0.000131 9 C 0.373223 0.264210 0.264206 0.005694 0.005694 -0.000360 10 C 0.002830 -0.032039 0.227049 0.375349 -0.036496 0.005517 11 C 0.002831 0.227050 -0.032038 -0.036497 0.375350 -0.036974 12 H -0.073481 -0.053405 -0.053407 -0.000608 -0.000608 0.000073 13 H 0.617882 -0.033600 -0.033599 0.000248 0.000248 -0.000002 14 O -0.033600 8.257468 -0.048509 0.002697 -0.042461 0.000839 15 O -0.033599 -0.048509 8.257478 -0.042461 0.002697 -0.000074 16 H 0.000248 0.002697 -0.042461 0.615008 -0.006017 -0.000168 17 H 0.000248 -0.042461 0.002697 -0.006017 0.615006 -0.004994 18 H -0.000002 0.000839 -0.000074 -0.000168 -0.004994 0.610101 19 H -0.000002 -0.000074 0.000839 -0.004994 -0.000168 0.000000 20 H 0.000119 -0.000389 0.009463 0.000255 -0.000040 -0.000134 21 H -0.000002 -0.000019 0.000158 -0.000159 0.000008 -0.000145 22 H 0.000119 0.009461 -0.000389 -0.000040 0.000255 -0.001201 23 H -0.000002 0.000158 -0.000019 0.000008 -0.000159 -0.002393 19 20 21 22 23 1 C 0.370090 -0.033509 -0.030500 0.001503 0.001613 2 C -0.040577 0.362107 0.368588 -0.032809 -0.030335 3 C 0.005162 -0.032808 -0.030335 0.362107 0.368588 4 C -0.000011 0.001503 0.001613 -0.033509 -0.030500 5 C 0.006776 0.000880 0.002125 0.005133 -0.004798 6 C -0.035311 0.005132 -0.004798 0.000880 0.002125 7 H -0.000131 0.000019 -0.000003 -0.000181 0.000493 8 H -0.005881 -0.000181 0.000493 0.000019 -0.000003 9 C -0.000360 -0.000480 0.000015 -0.000480 0.000015 10 C -0.036973 -0.009895 0.004510 0.002526 0.000201 11 C 0.005516 0.002526 0.000201 -0.009894 0.004510 12 H 0.000073 0.000190 0.000022 0.000190 0.000022 13 H -0.000002 0.000119 -0.000002 0.000119 -0.000002 14 O -0.000074 -0.000389 -0.000019 0.009461 0.000158 15 O 0.000839 0.009463 0.000158 -0.000389 -0.000019 16 H -0.004994 0.000255 -0.000159 -0.000040 0.000008 17 H -0.000168 -0.000040 0.000008 0.000255 -0.000159 18 H 0.000000 -0.000134 -0.000145 -0.001201 -0.002393 19 H 0.610101 -0.001200 -0.002393 -0.000134 -0.000145 20 H -0.001200 0.587261 -0.035696 -0.009996 0.004162 21 H -0.002393 -0.035696 0.591210 0.004162 -0.010652 22 H -0.000134 -0.009996 0.004162 0.587266 -0.035696 23 H -0.000145 0.004162 -0.010652 -0.035696 0.591210 Mulliken charges: 1 1 C -0.148796 2 C -0.280859 3 C -0.280860 4 C -0.148796 5 C -0.118216 6 C -0.118213 7 H 0.130735 8 H 0.130735 9 C 0.206312 10 C 0.126686 11 C 0.126688 12 H 0.119480 13 H 0.143712 14 O -0.507636 15 O -0.507639 16 H 0.141226 17 H 0.141226 18 H 0.129801 19 H 0.129801 20 H 0.150712 21 H 0.141595 22 H 0.150710 23 H 0.141596 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.018995 2 C 0.011449 3 C 0.011446 4 C -0.018996 5 C 0.012519 6 C 0.012522 9 C 0.469505 10 C 0.267912 11 C 0.267914 14 O -0.507636 15 O -0.507639 Electronic spatial extent (au): = 1323.8353 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3957 Y= 0.0000 Z= 0.1070 Tot= 1.3998 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4599 YY= -66.6803 ZZ= -63.5026 XY= -0.0001 XZ= 2.2500 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4210 YY= -1.7994 ZZ= 1.3784 XY= -0.0001 XZ= 2.2500 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.0226 YYY= 0.0004 ZZZ= -2.8514 XYY= -8.7965 XXY= -0.0003 XXZ= 1.5953 XZZ= 5.9705 YZZ= -0.0001 YYZ= -2.2180 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.6948 YYYY= -446.1378 ZZZZ= -383.2139 XXXY= -0.0013 XXXZ= 18.3476 YYYX= -0.0004 YYYZ= 0.0000 ZZZX= -7.7475 ZZZY= 0.0005 XXYY= -234.1624 XXZZ= -209.6009 YYZZ= -135.8001 XXYZ= 0.0002 YYXZ= 4.0967 ZZXY= 0.0004 N-N= 6.768651189815D+02 E-N=-2.518922444973D+03 KE= 4.960157394405D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.151831 29.025953 2 O -19.151826 29.025934 3 O -10.276277 15.888567 4 O -10.237983 15.886701 5 O -10.237799 15.895173 6 O -10.192159 15.895091 7 O -10.192131 15.885741 8 O -10.185321 15.874786 9 O -10.184478 15.888910 10 O -10.182572 15.882785 11 O -10.182389 15.889138 12 O -1.082179 2.272902 13 O -0.991856 2.736009 14 O -0.862673 1.369832 15 O -0.752367 1.586277 16 O -0.749562 1.504885 17 O -0.741182 1.507970 18 O -0.641570 1.710403 19 O -0.618470 1.581054 20 O -0.592237 1.505140 21 O -0.587799 1.480917 22 O -0.527941 1.019405 23 O -0.509548 1.090733 24 O -0.497701 1.537374 25 O -0.485262 1.473043 26 O -0.448349 1.147954 27 O -0.437962 1.530535 28 O -0.433313 1.390906 29 O -0.405296 1.380795 30 O -0.405045 1.341063 31 O -0.394954 1.177193 32 O -0.386049 1.201116 33 O -0.376009 1.489380 34 O -0.351925 1.596001 35 O -0.335971 2.232239 36 O -0.323676 1.652784 37 O -0.307108 1.458562 38 O -0.299961 1.564032 39 O -0.262197 2.081988 40 O -0.261262 1.597144 41 O -0.237735 1.751458 42 V 0.012001 1.420132 43 V 0.081308 0.928638 44 V 0.101525 1.057254 45 V 0.109084 0.991357 46 V 0.130886 1.874983 47 V 0.135916 1.155915 48 V 0.140622 1.546430 49 V 0.144994 1.066035 50 V 0.154700 1.194922 51 V 0.171914 1.351370 52 V 0.173280 1.563199 53 V 0.176101 1.276555 54 V 0.202036 1.723169 55 V 0.205303 1.205816 56 V 0.210666 1.601277 57 V 0.220244 1.666727 58 V 0.223653 1.690863 59 V 0.227626 1.186318 60 V 0.239905 1.564312 61 V 0.246747 1.897534 62 V 0.255221 1.660900 63 V 0.280589 1.671459 64 V 0.317094 2.495836 65 V 0.345307 1.893875 66 V 0.398420 2.188090 67 V 0.422389 2.115007 68 V 0.487673 1.683407 69 V 0.500291 1.875007 70 V 0.516242 1.797105 71 V 0.538631 1.935804 72 V 0.552039 2.649885 73 V 0.555047 2.022785 74 V 0.564200 2.301567 75 V 0.595793 2.315346 76 V 0.595977 2.435886 77 V 0.611269 2.342550 78 V 0.622505 2.207553 79 V 0.635243 2.521464 80 V 0.640668 2.283230 81 V 0.667164 2.358625 82 V 0.675206 2.460645 83 V 0.678649 2.701698 84 V 0.710877 2.371466 85 V 0.711421 2.257607 86 V 0.768239 2.206882 87 V 0.784684 2.153913 88 V 0.807885 2.693042 89 V 0.810953 2.249213 90 V 0.825024 2.395175 91 V 0.831578 2.609369 92 V 0.845348 2.784451 93 V 0.848273 2.792959 94 V 0.852547 2.492523 95 V 0.864612 2.688593 96 V 0.867536 2.607173 97 V 0.880278 2.586385 98 V 0.899000 2.533280 99 V 0.916036 2.689565 100 V 0.920731 2.403181 101 V 0.933712 2.518264 102 V 0.940893 2.862096 103 V 0.948589 2.797676 104 V 0.963654 2.540152 105 V 1.026826 2.599953 106 V 1.032054 2.802265 107 V 1.087934 2.312709 108 V 1.106548 2.872563 109 V 1.112245 3.112509 110 V 1.160051 2.386129 111 V 1.174788 2.557232 112 V 1.198245 2.562493 113 V 1.213517 2.288453 114 V 1.256048 2.482532 115 V 1.304687 2.609030 116 V 1.330205 2.550721 117 V 1.373061 2.938910 118 V 1.392206 2.868366 119 V 1.485229 2.626407 120 V 1.488909 2.678652 121 V 1.532441 2.725630 122 V 1.583315 2.743486 123 V 1.608998 2.758679 124 V 1.626631 2.900372 125 V 1.638738 2.834854 126 V 1.671434 2.897499 127 V 1.699201 2.985527 128 V 1.712285 3.009307 129 V 1.743289 2.988674 130 V 1.766138 3.038784 131 V 1.771458 3.106121 132 V 1.781174 3.047474 133 V 1.835459 3.347847 134 V 1.837235 3.057170 135 V 1.871272 3.326232 136 V 1.905989 3.274548 137 V 1.925465 3.387338 138 V 1.932741 3.290478 139 V 1.997072 3.524935 140 V 2.011354 3.877212 141 V 2.014799 3.693321 142 V 2.021786 3.390627 143 V 2.051472 3.637606 144 V 2.056799 3.502503 145 V 2.072632 3.515843 146 V 2.096437 3.527795 147 V 2.124976 3.542165 148 V 2.129598 3.629536 149 V 2.187381 3.452638 150 V 2.210559 3.741690 151 V 2.216159 3.874037 152 V 2.244086 3.805893 153 V 2.263054 3.675001 154 V 2.310615 3.759565 155 V 2.366546 3.767895 156 V 2.373210 3.814507 157 V 2.391232 3.785365 158 V 2.412329 3.733797 159 V 2.441140 4.009339 160 V 2.463026 3.895652 161 V 2.468385 3.929046 162 V 2.488338 3.944724 163 V 2.544567 3.988166 164 V 2.572863 4.036117 165 V 2.623856 4.313201 166 V 2.669987 4.162913 167 V 2.676456 4.200245 168 V 2.695470 4.183639 169 V 2.706656 4.236204 170 V 2.726970 4.238458 171 V 2.777136 4.474581 172 V 2.821735 4.340467 173 V 2.825681 4.374269 174 V 2.868957 4.647968 175 V 2.898676 4.626142 176 V 2.926777 4.663697 177 V 2.990720 4.591558 178 V 3.155948 5.126533 179 V 4.018660 10.853937 180 V 4.174555 10.154308 181 V 4.213961 10.609865 182 V 4.268066 10.215058 183 V 4.274133 10.388648 184 V 4.414560 10.638125 185 V 4.428031 10.558979 186 V 4.560063 10.554827 187 V 4.564671 10.637059 188 V 4.712799 11.132483 189 V 5.031561 12.107939 Total kinetic energy from orbitals= 4.960157394405D+02 1|1| IMPERIAL COLLEGE-CHWS-267|FOpt|RB3LYP|6-31G(d)|C9H12O2|AS6115|21- Feb-2018|0||# opt freq b3lyp/6-31g(d) geom=connectivity gfprint integr al=grid=ultrafine pop=full||exo product min B3LYP1||0,1|C,0.7920554601 ,1.2956349229,-0.0267072424|C,0.6944400208,0.7781703499,1.4354205561|C ,0.6942940249,-0.7764396969,1.4364144453|C,0.7918080757,-1.2957914885, -0.0250489518|C,2.0137951312,-0.6703642342,-0.6652208155|C,2.013921101 1,0.6691577772,-0.6660803371|H,2.8194545409,-1.2766914588,-1.070919247 9|H,2.8196930215,1.2748118002,-1.0725601422|C,-2.296172546,0.000392003 1,0.3067734993|C,-0.4328417845,0.7768418533,-0.8245467714|C,-0.4329774 109,-0.7777875534,-0.8235700424|H,-2.1766899607,0.0010466912,1.4030286 461|H,-3.3644263592,0.0003426643,0.057363689|O,-1.6909557978,-1.144931 512,-0.2559718818|O,-1.690725762,1.1449251847,-0.257344615|H,-0.405727 6405,1.1844281618,-1.8398208485|H,-0.4058940993,-1.1866578426,-1.83832 7994|H,0.8158829205,-2.3893805042,-0.0468922456|H,0.8163357471,2.38919 05544,-0.049945859|H,-0.2151389222,1.1780845879,1.8952816283|H,1.54065 48107,1.1695439245,2.0087702244|H,-0.2153548146,-1.1755956616,1.896797 9053|H,1.5404382432,-1.1672405232,2.0102594007||Version=EM64W-G09RevD. 01|State=1-A|HF=-500.58488|RMSD=8.136e-009|RMSF=5.779e-005|Dipole=0.54 90693,-0.0000336,0.0427357|Quadrupole=0.3168102,-1.337795,1.0209848,-0 .0012116,-1.6736197,0.0015076|PG=C01 [X(C9H12O2)]||@ Happiness is a conscious choice, not an automatic response. -- Mildred Barthel Job cpu time: 0 days 0 hours 5 minutes 49.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 21 13:44:30 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: "\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\2\exo product min B3LYP.chk" ---------------------- exo product min B3LYP1 ---------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.7920554601,1.2956349229,-0.0267072424 C,0,0.6944400208,0.7781703499,1.4354205561 C,0,0.6942940249,-0.7764396969,1.4364144453 C,0,0.7918080757,-1.2957914885,-0.0250489518 C,0,2.0137951312,-0.6703642342,-0.6652208155 C,0,2.0139211011,0.6691577772,-0.6660803371 H,0,2.8194545409,-1.2766914588,-1.0709192479 H,0,2.8196930215,1.2748118002,-1.0725601422 C,0,-2.296172546,0.0003920031,0.3067734993 C,0,-0.4328417845,0.7768418533,-0.8245467714 C,0,-0.4329774109,-0.7777875534,-0.8235700424 H,0,-2.1766899607,0.0010466912,1.4030286461 H,0,-3.3644263592,0.0003426643,0.057363689 O,0,-1.6909557978,-1.144931512,-0.2559718818 O,0,-1.690725762,1.1449251847,-0.257344615 H,0,-0.4057276405,1.1844281618,-1.8398208485 H,0,-0.4058940993,-1.1866578426,-1.838327994 H,0,0.8158829205,-2.3893805042,-0.0468922456 H,0,0.8163357471,2.3891905544,-0.049945859 H,0,-0.2151389222,1.1780845879,1.8952816283 H,0,1.5406548107,1.1695439245,2.0087702244 H,0,-0.2153548146,-1.1755956616,1.8967979053 H,0,1.5404382432,-1.1672405232,2.0102594007 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5541 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5147 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.5512 calculate D2E/DX2 analytically ! ! R4 R(1,19) 1.0941 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5546 calculate D2E/DX2 analytically ! ! R6 R(2,20) 1.0949 calculate D2E/DX2 analytically ! ! R7 R(2,21) 1.0945 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5541 calculate D2E/DX2 analytically ! ! R9 R(3,22) 1.0949 calculate D2E/DX2 analytically ! ! R10 R(3,23) 1.0945 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.5147 calculate D2E/DX2 analytically ! ! R12 R(4,11) 1.5511 calculate D2E/DX2 analytically ! ! R13 R(4,18) 1.0941 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.3395 calculate D2E/DX2 analytically ! ! R15 R(5,7) 1.0869 calculate D2E/DX2 analytically ! ! R16 R(6,8) 1.0869 calculate D2E/DX2 analytically ! ! R17 R(9,12) 1.1027 calculate D2E/DX2 analytically ! ! R18 R(9,13) 1.097 calculate D2E/DX2 analytically ! ! R19 R(9,14) 1.4124 calculate D2E/DX2 analytically ! ! R20 R(9,15) 1.4124 calculate D2E/DX2 analytically ! ! R21 R(10,11) 1.5546 calculate D2E/DX2 analytically ! ! R22 R(10,15) 1.4281 calculate D2E/DX2 analytically ! ! R23 R(10,16) 1.0944 calculate D2E/DX2 analytically ! ! R24 R(11,14) 1.4281 calculate D2E/DX2 analytically ! ! R25 R(11,17) 1.0944 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 108.0651 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 108.8419 calculate D2E/DX2 analytically ! ! A3 A(2,1,19) 110.7442 calculate D2E/DX2 analytically ! ! A4 A(6,1,10) 106.3536 calculate D2E/DX2 analytically ! ! A5 A(6,1,19) 112.7395 calculate D2E/DX2 analytically ! ! A6 A(10,1,19) 109.9316 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 109.4864 calculate D2E/DX2 analytically ! ! A8 A(1,2,20) 109.0096 calculate D2E/DX2 analytically ! ! A9 A(1,2,21) 108.9789 calculate D2E/DX2 analytically ! ! A10 A(3,2,20) 111.4024 calculate D2E/DX2 analytically ! ! A11 A(3,2,21) 110.9352 calculate D2E/DX2 analytically ! ! A12 A(20,2,21) 106.9578 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 109.4864 calculate D2E/DX2 analytically ! ! A14 A(2,3,22) 111.4024 calculate D2E/DX2 analytically ! ! A15 A(2,3,23) 110.9353 calculate D2E/DX2 analytically ! ! A16 A(4,3,22) 109.01 calculate D2E/DX2 analytically ! ! A17 A(4,3,23) 108.9787 calculate D2E/DX2 analytically ! ! A18 A(22,3,23) 106.9574 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 108.065 calculate D2E/DX2 analytically ! ! A20 A(3,4,11) 108.8427 calculate D2E/DX2 analytically ! ! A21 A(3,4,18) 110.7443 calculate D2E/DX2 analytically ! ! A22 A(5,4,11) 106.353 calculate D2E/DX2 analytically ! ! A23 A(5,4,18) 112.7393 calculate D2E/DX2 analytically ! ! A24 A(11,4,18) 109.9316 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 114.4098 calculate D2E/DX2 analytically ! ! A26 A(4,5,7) 121.6976 calculate D2E/DX2 analytically ! ! A27 A(6,5,7) 123.8866 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 114.4097 calculate D2E/DX2 analytically ! ! A29 A(1,6,8) 121.6976 calculate D2E/DX2 analytically ! ! A30 A(5,6,8) 123.8865 calculate D2E/DX2 analytically ! ! A31 A(12,9,13) 109.3619 calculate D2E/DX2 analytically ! ! A32 A(12,9,14) 110.4966 calculate D2E/DX2 analytically ! ! A33 A(12,9,15) 110.4957 calculate D2E/DX2 analytically ! ! A34 A(13,9,14) 109.0666 calculate D2E/DX2 analytically ! ! A35 A(13,9,15) 109.0672 calculate D2E/DX2 analytically ! ! A36 A(14,9,15) 108.3195 calculate D2E/DX2 analytically ! ! A37 A(1,10,11) 109.5241 calculate D2E/DX2 analytically ! ! A38 A(1,10,15) 113.8947 calculate D2E/DX2 analytically ! ! A39 A(1,10,16) 109.4539 calculate D2E/DX2 analytically ! ! A40 A(11,10,15) 104.9168 calculate D2E/DX2 analytically ! ! A41 A(11,10,16) 111.9023 calculate D2E/DX2 analytically ! ! A42 A(15,10,16) 107.1153 calculate D2E/DX2 analytically ! ! A43 A(4,11,10) 109.5241 calculate D2E/DX2 analytically ! ! A44 A(4,11,14) 113.8962 calculate D2E/DX2 analytically ! ! A45 A(4,11,17) 109.4531 calculate D2E/DX2 analytically ! ! A46 A(10,11,14) 104.9166 calculate D2E/DX2 analytically ! ! A47 A(10,11,17) 111.9025 calculate D2E/DX2 analytically ! ! A48 A(14,11,17) 107.1147 calculate D2E/DX2 analytically ! ! A49 A(9,14,11) 109.1082 calculate D2E/DX2 analytically ! ! A50 A(9,15,10) 109.1082 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -54.794 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,20) -176.8889 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,21) 66.7064 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,3) 60.3085 calculate D2E/DX2 analytically ! ! D5 D(10,1,2,20) -61.7864 calculate D2E/DX2 analytically ! ! D6 D(10,1,2,21) -178.1911 calculate D2E/DX2 analytically ! ! D7 D(19,1,2,3) -178.733 calculate D2E/DX2 analytically ! ! D8 D(19,1,2,20) 59.1721 calculate D2E/DX2 analytically ! ! D9 D(19,1,2,21) -57.2326 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 57.7678 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,8) -121.3668 calculate D2E/DX2 analytically ! ! D12 D(10,1,6,5) -58.9591 calculate D2E/DX2 analytically ! ! D13 D(10,1,6,8) 121.9063 calculate D2E/DX2 analytically ! ! D14 D(19,1,6,5) -179.5031 calculate D2E/DX2 analytically ! ! D15 D(19,1,6,8) 1.3623 calculate D2E/DX2 analytically ! ! D16 D(2,1,10,11) -60.3327 calculate D2E/DX2 analytically ! ! D17 D(2,1,10,15) 56.7849 calculate D2E/DX2 analytically ! ! D18 D(2,1,10,16) 176.6432 calculate D2E/DX2 analytically ! ! D19 D(6,1,10,11) 55.8736 calculate D2E/DX2 analytically ! ! D20 D(6,1,10,15) 172.9912 calculate D2E/DX2 analytically ! ! D21 D(6,1,10,16) -67.1505 calculate D2E/DX2 analytically ! ! D22 D(19,1,10,11) 178.2117 calculate D2E/DX2 analytically ! ! D23 D(19,1,10,15) -64.6708 calculate D2E/DX2 analytically ! ! D24 D(19,1,10,16) 55.1876 calculate D2E/DX2 analytically ! ! D25 D(1,2,3,4) -0.0002 calculate D2E/DX2 analytically ! ! D26 D(1,2,3,22) -120.6511 calculate D2E/DX2 analytically ! ! D27 D(1,2,3,23) 120.3134 calculate D2E/DX2 analytically ! ! D28 D(20,2,3,4) 120.6503 calculate D2E/DX2 analytically ! ! D29 D(20,2,3,22) -0.0007 calculate D2E/DX2 analytically ! ! D30 D(20,2,3,23) -119.0362 calculate D2E/DX2 analytically ! ! D31 D(21,2,3,4) -120.3139 calculate D2E/DX2 analytically ! ! D32 D(21,2,3,22) 119.0352 calculate D2E/DX2 analytically ! ! D33 D(21,2,3,23) -0.0003 calculate D2E/DX2 analytically ! ! D34 D(2,3,4,5) 54.7942 calculate D2E/DX2 analytically ! ! D35 D(2,3,4,11) -60.3079 calculate D2E/DX2 analytically ! ! D36 D(2,3,4,18) 178.733 calculate D2E/DX2 analytically ! ! D37 D(22,3,4,5) 176.8894 calculate D2E/DX2 analytically ! ! D38 D(22,3,4,11) 61.7873 calculate D2E/DX2 analytically ! ! D39 D(22,3,4,18) -59.1718 calculate D2E/DX2 analytically ! ! D40 D(23,3,4,5) -66.7062 calculate D2E/DX2 analytically ! ! D41 D(23,3,4,11) 178.1917 calculate D2E/DX2 analytically ! ! D42 D(23,3,4,18) 57.2326 calculate D2E/DX2 analytically ! ! D43 D(3,4,5,6) -57.7682 calculate D2E/DX2 analytically ! ! D44 D(3,4,5,7) 121.3664 calculate D2E/DX2 analytically ! ! D45 D(11,4,5,6) 58.9593 calculate D2E/DX2 analytically ! ! D46 D(11,4,5,7) -121.9061 calculate D2E/DX2 analytically ! ! D47 D(18,4,5,6) 179.5027 calculate D2E/DX2 analytically ! ! D48 D(18,4,5,7) -1.3627 calculate D2E/DX2 analytically ! ! D49 D(3,4,11,10) 60.3306 calculate D2E/DX2 analytically ! ! D50 D(3,4,11,14) -56.7876 calculate D2E/DX2 analytically ! ! D51 D(3,4,11,17) -176.6456 calculate D2E/DX2 analytically ! ! D52 D(5,4,11,10) -55.8756 calculate D2E/DX2 analytically ! ! D53 D(5,4,11,14) -172.9938 calculate D2E/DX2 analytically ! ! D54 D(5,4,11,17) 67.1482 calculate D2E/DX2 analytically ! ! D55 D(18,4,11,10) -178.2131 calculate D2E/DX2 analytically ! ! D56 D(18,4,11,14) 64.6688 calculate D2E/DX2 analytically ! ! D57 D(18,4,11,17) -55.1892 calculate D2E/DX2 analytically ! ! D58 D(4,5,6,1) 0.0002 calculate D2E/DX2 analytically ! ! D59 D(4,5,6,8) 179.1133 calculate D2E/DX2 analytically ! ! D60 D(7,5,6,1) -179.1128 calculate D2E/DX2 analytically ! ! D61 D(7,5,6,8) 0.0003 calculate D2E/DX2 analytically ! ! D62 D(12,9,14,11) -102.0577 calculate D2E/DX2 analytically ! ! D63 D(13,9,14,11) 137.698 calculate D2E/DX2 analytically ! ! D64 D(15,9,14,11) 19.1087 calculate D2E/DX2 analytically ! ! D65 D(12,9,15,10) 102.0604 calculate D2E/DX2 analytically ! ! D66 D(13,9,15,10) -137.6956 calculate D2E/DX2 analytically ! ! D67 D(14,9,15,10) -19.1066 calculate D2E/DX2 analytically ! ! D68 D(1,10,11,4) 0.0014 calculate D2E/DX2 analytically ! ! D69 D(1,10,11,14) 122.6334 calculate D2E/DX2 analytically ! ! D70 D(1,10,11,17) -121.5595 calculate D2E/DX2 analytically ! ! D71 D(15,10,11,4) -122.6289 calculate D2E/DX2 analytically ! ! D72 D(15,10,11,14) 0.003 calculate D2E/DX2 analytically ! ! D73 D(15,10,11,17) 115.8101 calculate D2E/DX2 analytically ! ! D74 D(16,10,11,4) 121.5632 calculate D2E/DX2 analytically ! ! D75 D(16,10,11,14) -115.8048 calculate D2E/DX2 analytically ! ! D76 D(16,10,11,17) 0.0023 calculate D2E/DX2 analytically ! ! D77 D(1,10,15,9) -108.3173 calculate D2E/DX2 analytically ! ! D78 D(11,10,15,9) 11.4382 calculate D2E/DX2 analytically ! ! D79 D(16,10,15,9) 130.5131 calculate D2E/DX2 analytically ! ! D80 D(4,11,14,9) 108.313 calculate D2E/DX2 analytically ! ! D81 D(10,11,14,9) -11.4432 calculate D2E/DX2 analytically ! ! D82 D(17,11,14,9) -130.518 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 0.792055 1.295635 -0.026707 2 6 0 0.694440 0.778170 1.435421 3 6 0 0.694294 -0.776440 1.436414 4 6 0 0.791808 -1.295791 -0.025049 5 6 0 2.013795 -0.670364 -0.665221 6 6 0 2.013921 0.669158 -0.666080 7 1 0 2.819455 -1.276691 -1.070919 8 1 0 2.819693 1.274812 -1.072560 9 6 0 -2.296173 0.000392 0.306773 10 6 0 -0.432842 0.776842 -0.824547 11 6 0 -0.432977 -0.777788 -0.823570 12 1 0 -2.176690 0.001047 1.403029 13 1 0 -3.364426 0.000343 0.057364 14 8 0 -1.690956 -1.144932 -0.255972 15 8 0 -1.690726 1.144925 -0.257345 16 1 0 -0.405728 1.184428 -1.839821 17 1 0 -0.405894 -1.186658 -1.838328 18 1 0 0.815883 -2.389381 -0.046892 19 1 0 0.816336 2.389191 -0.049946 20 1 0 -0.215139 1.178085 1.895282 21 1 0 1.540655 1.169544 2.008770 22 1 0 -0.215355 -1.175596 1.896798 23 1 0 1.540438 -1.167241 2.010259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554064 0.000000 3 C 2.538459 1.554610 0.000000 4 C 2.591427 2.538458 1.554063 0.000000 5 C 2.401146 2.872568 2.483789 1.514672 0.000000 6 C 1.514671 2.483791 2.872569 2.401147 1.339522 7 H 3.437672 3.875549 3.324648 2.281570 1.086881 8 H 2.281569 3.324653 3.875552 3.437673 2.144553 9 C 3.365415 3.289764 3.289749 3.365386 4.468837 10 C 1.551150 2.525513 2.965647 2.536685 2.847073 11 C 2.536686 2.965656 2.525524 1.551149 2.454243 12 H 3.540276 2.974619 2.974584 3.540223 4.721082 13 H 4.354445 4.356427 4.356419 4.354428 5.467837 14 O 3.489165 3.499892 2.947774 2.498039 3.757377 15 O 2.498021 2.947707 3.499826 3.489131 4.145493 16 H 2.175875 3.478882 3.973508 3.298330 3.267113 17 H 3.298307 3.973502 3.478884 2.175863 2.738181 18 H 3.685148 3.499340 2.194666 1.094072 2.184569 19 H 1.094072 2.194666 3.499339 3.685148 3.342656 20 H 2.173085 1.094869 2.204040 3.289631 3.865370 21 H 2.172434 1.094524 2.197901 3.282540 3.280145 22 H 3.289640 2.204041 1.094870 2.173090 3.433411 23 H 3.282539 2.197903 1.094524 2.172430 2.762091 6 7 8 9 10 6 C 0.000000 7 H 2.144553 0.000000 8 H 1.086881 2.551504 0.000000 9 C 4.468848 5.449644 5.449659 0.000000 10 C 2.454253 3.854235 3.299768 2.314036 0.000000 11 C 2.847063 3.299758 3.854222 2.314030 1.554630 12 H 4.721102 5.719658 5.719691 1.102747 2.933421 13 H 5.467843 6.414376 6.414385 1.096983 3.158307 14 O 4.145506 4.585335 5.183428 1.412351 2.366293 15 O 3.757370 5.183421 4.585338 1.412357 1.428102 16 H 2.738224 4.129179 3.316654 3.095738 1.094369 17 H 3.267066 3.316609 4.129122 3.095755 2.209934 18 H 3.342656 2.510181 4.300413 3.939668 3.491278 19 H 2.184570 4.300414 2.510183 3.939710 2.181770 20 H 3.433408 4.902349 4.245898 2.870717 2.757872 21 H 2.762099 4.135684 3.337906 4.357173 3.475139 22 H 3.865376 4.245896 4.902357 2.870701 3.356342 23 H 3.280143 3.337892 4.135685 4.357156 3.963511 11 12 13 14 15 11 C 0.000000 12 H 2.933404 0.000000 13 H 3.158310 1.794863 0.000000 14 O 1.428101 2.074003 2.051910 0.000000 15 O 2.366298 2.073996 2.051922 2.289857 0.000000 16 H 2.209932 3.879790 3.708809 3.096176 2.038875 17 H 1.094368 3.879788 3.708845 2.038866 3.096220 18 H 2.181768 4.095352 4.816288 2.806530 4.338052 19 H 3.491279 4.095433 4.816314 4.338084 2.806522 20 H 3.356344 2.339960 3.831844 3.493183 2.610030 21 H 3.963518 3.943471 5.406925 4.574840 3.946860 22 H 2.757900 2.339900 3.831840 2.610126 3.493117 23 H 3.475145 3.943433 5.406917 3.946924 4.574774 16 17 18 19 20 16 H 0.000000 17 H 2.371086 0.000000 18 H 4.180793 2.479622 0.000000 19 H 2.479626 4.180771 4.778572 0.000000 20 H 3.739967 4.423600 4.190686 2.512892 0.000000 21 H 4.312804 4.913339 4.173366 2.500098 1.759478 22 H 4.423604 3.739999 2.512898 4.190692 2.353681 23 H 4.913352 4.312796 2.500096 4.173365 2.931863 21 22 23 21 H 0.000000 22 H 2.931857 0.000000 23 H 2.336785 1.759475 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 -0.797455 -1.295710 -0.028438 2 6 0 -0.701543 -0.777364 1.433491 3 6 0 -0.701527 0.777246 1.433556 4 6 0 -0.797425 1.295717 -0.028327 5 6 0 -2.018633 0.669805 -0.669512 6 6 0 -2.018646 -0.669717 -0.669571 7 1 0 -2.823882 1.275822 -1.076487 8 1 0 -2.823906 -1.275682 -1.076604 9 6 0 2.290284 -0.000009 0.307775 10 6 0 0.428304 -0.777290 -0.825196 11 6 0 0.428309 0.777339 -0.825148 12 1 0 2.169558 -0.000019 1.403894 13 1 0 3.358821 -0.000018 0.059578 14 8 0 1.685612 1.144928 -0.256341 15 8 0 1.685574 -1.144929 -0.256346 16 1 0 0.402376 -1.185485 -1.840256 17 1 0 0.402344 1.185601 -1.840180 18 1 0 -0.821567 2.389291 -0.050851 19 1 0 -0.821618 -2.389281 -0.051051 20 1 0 0.207547 -1.176927 1.894623 21 1 0 -1.548375 -1.168466 2.006113 22 1 0 0.207565 1.176754 1.894733 23 1 0 -1.548355 1.168319 2.006207 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115061 1.1809864 1.0821750 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.506971538809 -2.448536814646 -0.053739276939 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 -1.506971538809 -2.448536814646 -0.053739276939 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 -1.506971538809 -2.448536814646 -0.053739276939 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.506971538809 -2.448536814646 -0.053739276939 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.325723366797 -1.469004974502 2.708904846538 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 -1.325723366797 -1.469004974502 2.708904846538 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 -1.325723366797 -1.469004974502 2.708904846538 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.325723366797 -1.469004974502 2.708904846538 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -1.325694425476 1.468782868009 2.709028485631 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 -1.325694425476 1.468782868009 2.709028485631 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 -1.325694425476 1.468782868009 2.709028485631 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -1.325694425476 1.468782868009 2.709028485631 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -1.506915703423 2.448550416577 -0.053530247728 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 -1.506915703423 2.448550416577 -0.053530247728 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 -1.506915703423 2.448550416577 -0.053530247728 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -1.506915703423 2.448550416577 -0.053530247728 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -3.814663244264 1.265747887728 -1.265194149732 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 -3.814663244264 1.265747887728 -1.265194149732 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 -3.814663244264 1.265747887728 -1.265194149732 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -3.814663244264 1.265747887728 -1.265194149732 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -3.814688501938 -1.265582392532 -1.265306620502 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 C6 Shell 22 SP 3 bf 77 - 80 -3.814688501938 -1.265582392532 -1.265306620502 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 C6 Shell 23 SP 1 bf 81 - 84 -3.814688501938 -1.265582392532 -1.265306620502 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -3.814688501938 -1.265582392532 -1.265306620502 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 -5.336363048090 2.410954292569 -2.034265158024 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 -5.336363048090 2.410954292569 -2.034265158024 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 -5.336408382075 -2.410689107107 -2.034486359436 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 -5.336408382075 -2.410689107107 -2.034486359436 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 29 S 6 bf 95 - 95 4.328010466520 -0.000016202675 0.581610205307 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 30 SP 3 bf 96 - 99 4.328010466520 -0.000016202675 0.581610205307 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 31 SP 1 bf 100 - 103 4.328010466520 -0.000016202675 0.581610205307 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 32 D 1 bf 104 - 109 4.328010466520 -0.000016202675 0.581610205307 0.8000000000D+00 0.1000000000D+01 Atom C10 Shell 33 S 6 bf 110 - 110 0.809377180411 -1.468866168340 -1.559394235544 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 C10 Shell 34 SP 3 bf 111 - 114 0.809377180411 -1.468866168340 -1.559394235544 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 C10 Shell 35 SP 1 bf 115 - 118 0.809377180411 -1.468866168340 -1.559394235544 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 36 D 1 bf 119 - 124 0.809377180411 -1.468866168340 -1.559394235544 0.8000000000D+00 0.1000000000D+01 Atom C11 Shell 37 S 6 bf 125 - 125 0.809386559902 1.468958238059 -1.559303068552 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 C11 Shell 38 SP 3 bf 126 - 129 0.809386559902 1.468958238059 -1.559303068552 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 C11 Shell 39 SP 1 bf 130 - 133 0.809386559902 1.468958238059 -1.559303068552 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 40 D 1 bf 134 - 139 0.809386559902 1.468958238059 -1.559303068552 0.8000000000D+00 0.1000000000D+01 Atom H12 Shell 41 S 3 bf 140 - 140 4.099869583943 -0.000035091741 2.652974927606 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 42 S 1 bf 141 - 141 4.099869583943 -0.000035091741 2.652974927606 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 43 S 3 bf 142 - 142 6.347251350594 -0.000034859574 0.112585897700 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 44 S 1 bf 143 - 143 6.347251350594 -0.000034859574 0.112585897700 0.1612777588D+00 0.1000000000D+01 Atom O14 Shell 45 S 6 bf 144 - 144 3.185344180868 2.163599967656 -0.484414717605 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 O14 Shell 46 SP 3 bf 145 - 148 3.185344180868 2.163599967656 -0.484414717605 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 O14 Shell 47 SP 1 bf 149 - 152 3.185344180868 2.163599967656 -0.484414717605 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O14 Shell 48 D 1 bf 153 - 158 3.185344180868 2.163599967656 -0.484414717605 0.8000000000D+00 0.1000000000D+01 Atom O15 Shell 49 S 6 bf 159 - 159 3.185273025957 -2.163602871365 -0.484424498159 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O15 Shell 50 SP 3 bf 160 - 163 3.185273025957 -2.163602871365 -0.484424498159 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O15 Shell 51 SP 1 bf 164 - 167 3.185273025957 -2.163602871365 -0.484424498159 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O15 Shell 52 D 1 bf 168 - 173 3.185273025957 -2.163602871365 -0.484424498159 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 53 S 3 bf 174 - 174 0.760381134774 -2.240242695228 -3.477580691988 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 54 S 1 bf 175 - 175 0.760381134774 -2.240242695228 -3.477580691988 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 55 S 3 bf 176 - 176 0.760319097119 2.240461386947 -3.477435743682 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 56 S 1 bf 177 - 177 0.760319097119 2.240461386947 -3.477435743682 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 57 S 3 bf 178 - 178 -1.552535894791 4.515105307406 -0.096094149989 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 58 S 1 bf 179 - 179 -1.552535894791 4.515105307406 -0.096094149989 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 59 S 3 bf 180 - 180 -1.552632536557 -4.515087175808 -0.096471536986 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 60 S 1 bf 181 - 181 -1.552632536557 -4.515087175808 -0.096471536986 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 61 S 3 bf 182 - 182 0.392207068077 -2.224069807760 3.580318252732 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 62 S 1 bf 183 - 183 0.392207068077 -2.224069807760 3.580318252732 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 63 S 3 bf 184 - 184 -2.926004892452 -2.208080960355 3.791004307949 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 64 S 1 bf 185 - 185 -2.926004892452 -2.208080960355 3.791004307949 0.1612777588D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 0.392241137083 2.223742204871 3.580527216806 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 0.392241137083 2.223742204871 3.580527216806 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -2.925966828980 2.207802589389 3.791181132565 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 -2.925966828980 2.207802589389 3.791181132565 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 676.8651189815 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.26D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\2\exo product min B3LYP.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) = -500.584879985 A.U. after 1 cycles NFock= 1 Conv=0.32D-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= 7.58D+01 3.95D+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= 1.31D+01 8.21D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 9.72D-02 3.91D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.90D-04 2.21D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.92D-07 8.52D-05. 46 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.92D-10 2.09D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.15D-13 5.81D-08. 1 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 1.63D-16 1.56D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 395 with 72 vectors. Isotropic polarizability for W= 0.000000 87.54 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 -- -19.15183 -19.15183 -10.27628 -10.23798 -10.23780 Alpha occ. eigenvalues -- -10.19216 -10.19213 -10.18532 -10.18448 -10.18257 Alpha occ. eigenvalues -- -10.18239 -1.08218 -0.99186 -0.86267 -0.75237 Alpha occ. eigenvalues -- -0.74956 -0.74118 -0.64157 -0.61847 -0.59224 Alpha occ. eigenvalues -- -0.58780 -0.52794 -0.50955 -0.49770 -0.48526 Alpha occ. eigenvalues -- -0.44835 -0.43796 -0.43331 -0.40530 -0.40505 Alpha occ. eigenvalues -- -0.39495 -0.38605 -0.37601 -0.35192 -0.33597 Alpha occ. eigenvalues -- -0.32368 -0.30711 -0.29996 -0.26220 -0.26126 Alpha occ. eigenvalues -- -0.23774 Alpha virt. eigenvalues -- 0.01200 0.08131 0.10153 0.10908 0.13089 Alpha virt. eigenvalues -- 0.13592 0.14062 0.14499 0.15470 0.17191 Alpha virt. eigenvalues -- 0.17328 0.17610 0.20204 0.20530 0.21067 Alpha virt. eigenvalues -- 0.22024 0.22365 0.22763 0.23991 0.24675 Alpha virt. eigenvalues -- 0.25522 0.28059 0.31709 0.34531 0.39842 Alpha virt. eigenvalues -- 0.42239 0.48767 0.50029 0.51624 0.53863 Alpha virt. eigenvalues -- 0.55204 0.55505 0.56420 0.59579 0.59598 Alpha virt. eigenvalues -- 0.61127 0.62250 0.63524 0.64067 0.66716 Alpha virt. eigenvalues -- 0.67521 0.67865 0.71088 0.71142 0.76824 Alpha virt. eigenvalues -- 0.78468 0.80788 0.81095 0.82502 0.83158 Alpha virt. eigenvalues -- 0.84535 0.84827 0.85255 0.86461 0.86754 Alpha virt. eigenvalues -- 0.88028 0.89900 0.91604 0.92073 0.93371 Alpha virt. eigenvalues -- 0.94089 0.94859 0.96365 1.02683 1.03205 Alpha virt. eigenvalues -- 1.08793 1.10655 1.11224 1.16005 1.17479 Alpha virt. eigenvalues -- 1.19824 1.21352 1.25605 1.30469 1.33020 Alpha virt. eigenvalues -- 1.37306 1.39221 1.48523 1.48891 1.53244 Alpha virt. eigenvalues -- 1.58331 1.60900 1.62663 1.63874 1.67143 Alpha virt. eigenvalues -- 1.69920 1.71229 1.74329 1.76614 1.77146 Alpha virt. eigenvalues -- 1.78117 1.83546 1.83723 1.87127 1.90599 Alpha virt. eigenvalues -- 1.92546 1.93274 1.99707 2.01135 2.01480 Alpha virt. eigenvalues -- 2.02179 2.05147 2.05680 2.07263 2.09644 Alpha virt. eigenvalues -- 2.12498 2.12960 2.18738 2.21056 2.21616 Alpha virt. eigenvalues -- 2.24409 2.26305 2.31062 2.36655 2.37321 Alpha virt. eigenvalues -- 2.39123 2.41233 2.44114 2.46303 2.46839 Alpha virt. eigenvalues -- 2.48834 2.54457 2.57286 2.62386 2.66999 Alpha virt. eigenvalues -- 2.67646 2.69547 2.70666 2.72697 2.77714 Alpha virt. eigenvalues -- 2.82173 2.82568 2.86896 2.89868 2.92678 Alpha virt. eigenvalues -- 2.99072 3.15595 4.01866 4.17455 4.21396 Alpha virt. eigenvalues -- 4.26807 4.27413 4.41456 4.42803 4.56006 Alpha virt. eigenvalues -- 4.56467 4.71280 5.03156 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.15183 -19.15183 -10.27628 -10.23798 -10.23780 1 1 C 1S 0.00000 0.00001 0.00005 0.00134 0.00129 2 2S -0.00001 0.00004 0.00020 -0.00022 -0.00056 3 2PX -0.00002 0.00005 0.00000 -0.00008 0.00023 4 2PY -0.00001 0.00000 0.00004 -0.00006 -0.00005 5 2PZ 0.00000 0.00001 0.00003 -0.00001 -0.00025 6 3S -0.00046 0.00019 -0.00126 0.00328 0.00682 7 3PX 0.00011 -0.00028 -0.00031 0.00183 0.00257 8 3PY -0.00019 0.00005 -0.00080 0.00067 0.00225 9 3PZ -0.00006 -0.00025 -0.00064 -0.00045 -0.00021 10 4XX -0.00002 0.00000 0.00002 -0.00023 -0.00014 11 4YY -0.00002 0.00002 0.00003 -0.00012 -0.00024 12 4ZZ -0.00001 0.00002 0.00004 -0.00023 -0.00025 13 4XY 0.00002 -0.00003 -0.00003 0.00002 0.00006 14 4XZ -0.00002 0.00000 -0.00004 0.00006 0.00006 15 4YZ -0.00001 0.00000 -0.00002 0.00003 0.00001 16 2 C 1S -0.00001 -0.00001 -0.00005 -0.00010 -0.00017 17 2S -0.00002 -0.00006 -0.00012 -0.00020 -0.00046 18 2PX -0.00004 0.00002 -0.00010 -0.00012 -0.00015 19 2PY -0.00001 -0.00003 -0.00004 -0.00004 0.00004 20 2PZ 0.00003 -0.00002 0.00000 0.00015 0.00026 21 3S 0.00018 0.00036 0.00102 0.00002 0.00081 22 3PX 0.00019 0.00005 0.00031 0.00055 0.00164 23 3PY 0.00008 -0.00004 -0.00011 0.00016 0.00106 24 3PZ -0.00023 -0.00002 -0.00051 -0.00019 -0.00037 25 4XX -0.00003 -0.00001 -0.00008 -0.00006 -0.00011 26 4YY -0.00002 -0.00001 -0.00006 -0.00010 -0.00014 27 4ZZ -0.00001 -0.00002 0.00000 -0.00006 -0.00016 28 4XY 0.00001 0.00000 -0.00004 0.00002 0.00008 29 4XZ 0.00002 -0.00002 0.00002 -0.00005 -0.00005 30 4YZ 0.00000 0.00000 0.00002 0.00001 -0.00008 31 3 C 1S 0.00000 -0.00001 -0.00005 -0.00010 0.00017 32 2S 0.00000 -0.00007 -0.00012 -0.00020 0.00046 33 2PX 0.00005 0.00000 -0.00010 -0.00012 0.00015 34 2PY 0.00000 0.00003 0.00004 0.00004 0.00004 35 2PZ -0.00003 -0.00001 0.00000 0.00015 -0.00026 36 3S -0.00007 0.00039 0.00102 0.00002 -0.00081 37 3PX -0.00017 0.00010 0.00031 0.00055 -0.00164 38 3PY 0.00009 0.00002 0.00011 -0.00016 0.00106 39 3PZ 0.00021 -0.00008 -0.00051 -0.00019 0.00037 40 4XX 0.00003 -0.00002 -0.00008 -0.00006 0.00011 41 4YY 0.00001 -0.00002 -0.00006 -0.00010 0.00014 42 4ZZ 0.00000 -0.00002 0.00000 -0.00006 0.00016 43 4XY 0.00001 0.00000 0.00004 -0.00002 0.00008 44 4XZ -0.00003 -0.00001 0.00002 -0.00005 0.00005 45 4YZ 0.00000 0.00000 -0.00002 -0.00001 -0.00008 46 4 C 1S 0.00001 0.00001 0.00005 0.00134 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0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 161 162 163 164 165 161 2PX 0.60698 162 2PY 0.00000 0.66108 163 2PZ 0.00000 0.00000 0.76270 164 3S 0.00000 0.00000 0.00000 0.78378 165 3PX 0.18549 0.00000 0.00000 0.00000 0.23649 166 3PY 0.00000 0.21354 0.00000 0.00000 0.00000 167 3PZ 0.00000 0.00000 0.25787 0.00000 0.00000 168 4XX 0.00000 0.00000 0.00000 -0.00171 0.00000 169 4YY 0.00000 0.00000 0.00000 -0.01358 0.00000 170 4ZZ 0.00000 0.00000 0.00000 -0.00710 0.00000 171 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 16 H 1S 0.00000 0.00000 -0.00026 -0.00277 0.00091 175 2S 0.00031 -0.00001 -0.00569 -0.01117 0.00433 176 17 H 1S 0.00000 0.00000 0.00000 0.00002 0.00002 177 2S 0.00008 0.00015 -0.00002 0.00061 0.00058 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S 0.00000 0.00000 0.00000 0.00001 -0.00004 180 19 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00012 181 2S -0.00017 0.00013 0.00000 0.00134 -0.00107 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00003 183 2S 0.00027 0.00001 0.00088 0.00143 0.00203 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S 0.00000 0.00000 0.00000 0.00004 0.00006 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S -0.00001 0.00001 -0.00002 -0.00004 -0.00023 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 166 167 168 169 170 166 3PY 0.27752 167 3PZ 0.00000 0.35382 168 4XX 0.00000 0.00000 0.00107 169 4YY 0.00000 0.00000 -0.00009 0.00280 170 4ZZ 0.00000 0.00000 0.00000 -0.00002 0.00072 171 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 16 H 1S -0.00001 -0.00536 0.00002 0.00000 0.00009 175 2S 0.00001 -0.02174 -0.00002 0.00002 0.00063 176 17 H 1S 0.00004 0.00000 0.00000 0.00000 0.00000 177 2S 0.00133 -0.00013 0.00001 0.00002 -0.00002 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S -0.00004 0.00000 0.00000 0.00000 0.00000 180 19 H 1S -0.00003 0.00000 0.00000 0.00000 0.00000 181 2S 0.00072 0.00000 -0.00005 -0.00001 0.00000 182 20 H 1S 0.00000 -0.00017 0.00000 0.00000 0.00000 183 2S 0.00004 0.00486 -0.00002 -0.00006 0.00003 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S 0.00000 0.00005 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00013 -0.00023 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 171 172 173 174 175 171 4XY 0.00151 172 4XZ 0.00000 0.00050 173 4YZ 0.00000 0.00000 0.00134 174 16 H 1S 0.00000 0.00009 0.00000 0.22184 175 2S 0.00000 0.00011 0.00001 0.11517 0.16283 176 17 H 1S 0.00000 0.00000 0.00000 -0.00002 -0.00109 177 2S 0.00000 -0.00001 -0.00001 -0.00109 -0.00382 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S 0.00000 0.00000 0.00000 0.00000 -0.00016 180 19 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00067 181 2S -0.00001 0.00000 0.00000 -0.00072 -0.00360 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00003 0.00000 0.00001 0.00024 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S 0.00000 0.00000 0.00000 0.00000 -0.00015 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 -0.00004 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00001 176 177 178 179 180 176 17 H 1S 0.22184 177 2S 0.11517 0.16283 178 18 H 1S -0.00001 -0.00067 0.21819 179 2S -0.00072 -0.00360 0.11516 0.16159 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.21819 181 2S 0.00000 -0.00016 0.00000 0.00000 0.11516 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 183 2S 0.00000 -0.00004 0.00000 -0.00013 -0.00033 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 185 2S 0.00000 0.00001 0.00000 -0.00014 -0.00044 186 22 H 1S 0.00000 0.00000 -0.00001 -0.00028 0.00000 187 2S 0.00001 0.00024 -0.00033 -0.00059 0.00000 188 23 H 1S 0.00000 0.00000 -0.00001 -0.00037 0.00000 189 2S 0.00000 -0.00015 -0.00044 -0.00157 0.00000 181 182 183 184 185 181 2S 0.16159 182 20 H 1S -0.00028 0.21466 183 2S -0.00059 0.10880 0.15501 184 21 H 1S -0.00037 -0.00050 -0.00744 0.21534 185 2S -0.00157 -0.00735 -0.02040 0.11192 0.15203 186 22 H 1S 0.00000 -0.00003 -0.00143 0.00000 0.00036 187 2S -0.00013 -0.00143 -0.00710 0.00035 0.00345 188 23 H 1S 0.00000 0.00000 0.00035 -0.00004 -0.00165 189 2S -0.00014 0.00036 0.00345 -0.00165 -0.00732 186 187 188 189 186 22 H 1S 0.21466 187 2S 0.10880 0.15501 188 23 H 1S -0.00050 -0.00744 0.21534 189 2S -0.00735 -0.02040 0.11192 0.15203 Gross orbital populations: 1 1 1 C 1S 1.99295 2 2S 0.68124 3 2PX 0.68961 4 2PY 0.72281 5 2PZ 0.68573 6 3S 0.59377 7 3PX 0.22731 8 3PY 0.29307 9 3PZ 0.23823 10 4XX -0.00487 11 4YY 0.01098 12 4ZZ -0.00444 13 4XY 0.00600 14 4XZ 0.01053 15 4YZ 0.00589 16 2 C 1S 1.99223 17 2S 0.68035 18 2PX 0.72683 19 2PY 0.68418 20 2PZ 0.68604 21 3S 0.59557 22 3PX 0.33935 23 3PY 0.27163 24 3PZ 0.27918 25 4XX 0.00595 26 4YY -0.00232 27 4ZZ -0.00199 28 4XY 0.00707 29 4XZ 0.00963 30 4YZ 0.00714 31 3 C 1S 1.99223 32 2S 0.68035 33 2PX 0.72682 34 2PY 0.68418 35 2PZ 0.68604 36 3S 0.59557 37 3PX 0.33935 38 3PY 0.27163 39 3PZ 0.27918 40 4XX 0.00595 41 4YY -0.00232 42 4ZZ -0.00199 43 4XY 0.00707 44 4XZ 0.00964 45 4YZ 0.00715 46 4 C 1S 1.99295 47 2S 0.68124 48 2PX 0.68961 49 2PY 0.72281 50 2PZ 0.68573 51 3S 0.59377 52 3PX 0.22731 53 3PY 0.29307 54 3PZ 0.23822 55 4XX -0.00487 56 4YY 0.01098 57 4ZZ -0.00444 58 4XY 0.00600 59 4XZ 0.01053 60 4YZ 0.00589 61 5 C 1S 1.99207 62 2S 0.70481 63 2PX 0.68837 64 2PY 0.76738 65 2PZ 0.60141 66 3S 0.52880 67 3PX 0.24978 68 3PY 0.19742 69 3PZ 0.37926 70 4XX 0.00056 71 4YY 0.00282 72 4ZZ -0.01856 73 4XY 0.01249 74 4XZ 0.00419 75 4YZ 0.00741 76 6 C 1S 1.99207 77 2S 0.70481 78 2PX 0.68837 79 2PY 0.76738 80 2PZ 0.60141 81 3S 0.52879 82 3PX 0.24978 83 3PY 0.19742 84 3PZ 0.37926 85 4XX 0.00056 86 4YY 0.00282 87 4ZZ -0.01856 88 4XY 0.01249 89 4XZ 0.00419 90 4YZ 0.00741 91 7 H 1S 0.53036 92 2S 0.33891 93 8 H 1S 0.53036 94 2S 0.33891 95 9 C 1S 1.99196 96 2S 0.70804 97 2PX 0.72341 98 2PY 0.54088 99 2PZ 0.72452 100 3S 0.44539 101 3PX 0.23825 102 3PY 0.10383 103 3PZ 0.23919 104 4XX 0.01351 105 4YY 0.00486 106 4ZZ 0.01365 107 4XY 0.01898 108 4XZ 0.00674 109 4YZ 0.02047 110 10 C 1S 1.99264 111 2S 0.69815 112 2PX 0.60439 113 2PY 0.70705 114 2PZ 0.71233 115 3S 0.48228 116 3PX 0.13475 117 3PY 0.23681 118 3PZ 0.25907 119 4XX 0.00560 120 4YY -0.00070 121 4ZZ 0.00763 122 4XY 0.01050 123 4XZ 0.01486 124 4YZ 0.00796 125 11 C 1S 1.99264 126 2S 0.69815 127 2PX 0.60438 128 2PY 0.70706 129 2PZ 0.71233 130 3S 0.48228 131 3PX 0.13474 132 3PY 0.23681 133 3PZ 0.25907 134 4XX 0.00560 135 4YY -0.00070 136 4ZZ 0.00762 137 4XY 0.01050 138 4XZ 0.01486 139 4YZ 0.00797 140 12 H 1S 0.54351 141 2S 0.33701 142 13 H 1S 0.54159 143 2S 0.31470 144 14 O 1S 1.99233 145 2S 0.89296 146 2PX 0.89246 147 2PY 0.95956 148 2PZ 1.06569 149 3S 1.01998 150 3PX 0.48929 151 3PY 0.56353 152 3PZ 0.62281 153 4XX 0.00515 154 4YY -0.00267 155 4ZZ -0.00986 156 4XY 0.00757 157 4XZ 0.00338 158 4YZ 0.00547 159 15 O 1S 1.99233 160 2S 0.89296 161 2PX 0.89247 162 2PY 0.95956 163 2PZ 1.06568 164 3S 1.01998 165 3PX 0.48929 166 3PY 0.56353 167 3PZ 0.62281 168 4XX 0.00515 169 4YY -0.00267 170 4ZZ -0.00986 171 4XY 0.00757 172 4XZ 0.00338 173 4YZ 0.00547 174 16 H 1S 0.53953 175 2S 0.31925 176 17 H 1S 0.53953 177 2S 0.31925 178 18 H 1S 0.53498 179 2S 0.33522 180 19 H 1S 0.53498 181 2S 0.33522 182 20 H 1S 0.53027 183 2S 0.31902 184 21 H 1S 0.53167 185 2S 0.32674 186 22 H 1S 0.53027 187 2S 0.31902 188 23 H 1S 0.53167 189 2S 0.32674 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.070547 0.345633 -0.039856 0.009581 -0.051474 0.345818 2 C 0.345633 5.086300 0.357692 -0.039855 -0.033367 -0.025714 3 C -0.039856 0.357692 5.086299 0.345633 -0.025714 -0.033367 4 C 0.009581 -0.039855 0.345633 5.070553 0.345813 -0.051474 5 C -0.051474 -0.033367 -0.025714 0.345813 4.978402 0.654522 6 C 0.345818 -0.025714 -0.033367 -0.051474 0.654522 4.978393 7 H 0.005506 -0.000176 0.003483 -0.041981 0.366283 -0.047069 8 H -0.041981 0.003483 -0.000176 0.005506 -0.047069 0.366283 9 C 0.001076 0.000601 0.000601 0.001075 -0.000127 -0.000127 10 C 0.347115 -0.025786 -0.024580 -0.048203 -0.017402 -0.033692 11 C -0.048202 -0.024581 -0.025785 0.347114 -0.033692 -0.017402 12 H 0.002675 -0.001133 -0.001134 0.002675 -0.000110 -0.000110 13 H -0.000426 0.000148 0.000148 -0.000426 0.000015 0.000015 14 O -0.001098 0.000883 -0.001633 -0.045174 0.002474 0.000846 15 O -0.045176 -0.001634 0.000883 -0.001099 0.000846 0.002474 16 H -0.063392 0.006120 0.000110 0.003266 0.001584 0.002431 17 H 0.003266 0.000110 0.006121 -0.063394 0.002431 0.001584 18 H -0.000011 0.005162 -0.040577 0.370090 -0.035311 0.006776 19 H 0.370090 -0.040577 0.005162 -0.000011 0.006776 -0.035311 20 H -0.033509 0.362107 -0.032808 0.001503 0.000880 0.005132 21 H -0.030500 0.368588 -0.030335 0.001613 0.002125 -0.004798 22 H 0.001503 -0.032809 0.362107 -0.033509 0.005133 0.000880 23 H 0.001613 -0.030335 0.368588 -0.030500 -0.004798 0.002125 7 8 9 10 11 12 1 C 0.005506 -0.041981 0.001076 0.347115 -0.048202 0.002675 2 C -0.000176 0.003483 0.000601 -0.025786 -0.024581 -0.001133 3 C 0.003483 -0.000176 0.000601 -0.024580 -0.025785 -0.001134 4 C -0.041981 0.005506 0.001075 -0.048203 0.347114 0.002675 5 C 0.366283 -0.047069 -0.000127 -0.017402 -0.033692 -0.000110 6 C -0.047069 0.366283 -0.000127 -0.033692 -0.017402 -0.000110 7 H 0.592959 -0.006582 0.000001 0.000008 0.002220 0.000000 8 H -0.006582 0.592960 0.000001 0.002220 0.000008 0.000000 9 C 0.000001 0.000001 4.641963 -0.057772 -0.057771 0.352788 10 C 0.000008 0.002220 -0.057772 4.895966 0.330848 0.002012 11 C 0.002220 0.000008 -0.057771 0.330848 4.895962 0.002011 12 H 0.000000 0.000000 0.352788 0.002012 0.002011 0.701785 13 H 0.000000 0.000000 0.373223 0.002830 0.002831 -0.073481 14 O -0.000051 0.000003 0.264210 -0.032039 0.227050 -0.053405 15 O 0.000003 -0.000051 0.264206 0.227049 -0.032038 -0.053407 16 H 0.000010 0.000333 0.005694 0.375349 -0.036497 -0.000608 17 H 0.000333 0.000010 0.005694 -0.036496 0.375350 -0.000608 18 H -0.005881 -0.000131 -0.000360 0.005517 -0.036974 0.000073 19 H -0.000131 -0.005881 -0.000360 -0.036973 0.005516 0.000073 20 H 0.000019 -0.000181 -0.000480 -0.009895 0.002526 0.000190 21 H -0.000003 0.000493 0.000015 0.004510 0.000201 0.000022 22 H -0.000181 0.000019 -0.000480 0.002526 -0.009894 0.000190 23 H 0.000493 -0.000003 0.000015 0.000201 0.004510 0.000022 13 14 15 16 17 18 1 C -0.000426 -0.001098 -0.045176 -0.063392 0.003266 -0.000011 2 C 0.000148 0.000883 -0.001634 0.006120 0.000110 0.005162 3 C 0.000148 -0.001633 0.000883 0.000110 0.006121 -0.040577 4 C -0.000426 -0.045174 -0.001099 0.003266 -0.063394 0.370090 5 C 0.000015 0.002474 0.000846 0.001584 0.002431 -0.035311 6 C 0.000015 0.000846 0.002474 0.002431 0.001584 0.006776 7 H 0.000000 -0.000051 0.000003 0.000010 0.000333 -0.005881 8 H 0.000000 0.000003 -0.000051 0.000333 0.000010 -0.000131 9 C 0.373223 0.264210 0.264206 0.005694 0.005694 -0.000360 10 C 0.002830 -0.032039 0.227049 0.375349 -0.036496 0.005517 11 C 0.002831 0.227050 -0.032038 -0.036497 0.375350 -0.036974 12 H -0.073481 -0.053405 -0.053407 -0.000608 -0.000608 0.000073 13 H 0.617882 -0.033600 -0.033599 0.000248 0.000248 -0.000002 14 O -0.033600 8.257468 -0.048509 0.002697 -0.042461 0.000839 15 O -0.033599 -0.048509 8.257478 -0.042461 0.002697 -0.000074 16 H 0.000248 0.002697 -0.042461 0.615008 -0.006017 -0.000168 17 H 0.000248 -0.042461 0.002697 -0.006017 0.615006 -0.004994 18 H -0.000002 0.000839 -0.000074 -0.000168 -0.004994 0.610101 19 H -0.000002 -0.000074 0.000839 -0.004994 -0.000168 0.000000 20 H 0.000119 -0.000389 0.009463 0.000255 -0.000040 -0.000134 21 H -0.000002 -0.000019 0.000158 -0.000159 0.000008 -0.000145 22 H 0.000119 0.009461 -0.000389 -0.000040 0.000255 -0.001201 23 H -0.000002 0.000158 -0.000019 0.000008 -0.000159 -0.002393 19 20 21 22 23 1 C 0.370090 -0.033509 -0.030500 0.001503 0.001613 2 C -0.040577 0.362107 0.368588 -0.032809 -0.030335 3 C 0.005162 -0.032808 -0.030335 0.362107 0.368588 4 C -0.000011 0.001503 0.001613 -0.033509 -0.030500 5 C 0.006776 0.000880 0.002125 0.005133 -0.004798 6 C -0.035311 0.005132 -0.004798 0.000880 0.002125 7 H -0.000131 0.000019 -0.000003 -0.000181 0.000493 8 H -0.005881 -0.000181 0.000493 0.000019 -0.000003 9 C -0.000360 -0.000480 0.000015 -0.000480 0.000015 10 C -0.036973 -0.009895 0.004510 0.002526 0.000201 11 C 0.005516 0.002526 0.000201 -0.009894 0.004510 12 H 0.000073 0.000190 0.000022 0.000190 0.000022 13 H -0.000002 0.000119 -0.000002 0.000119 -0.000002 14 O -0.000074 -0.000389 -0.000019 0.009461 0.000158 15 O 0.000839 0.009463 0.000158 -0.000389 -0.000019 16 H -0.004994 0.000255 -0.000159 -0.000040 0.000008 17 H -0.000168 -0.000040 0.000008 0.000255 -0.000159 18 H 0.000000 -0.000134 -0.000145 -0.001201 -0.002393 19 H 0.610101 -0.001200 -0.002393 -0.000134 -0.000145 20 H -0.001200 0.587261 -0.035696 -0.009996 0.004162 21 H -0.002393 -0.035696 0.591210 0.004162 -0.010652 22 H -0.000134 -0.009996 0.004162 0.587266 -0.035696 23 H -0.000145 0.004162 -0.010652 -0.035696 0.591210 Mulliken charges: 1 1 C -0.148797 2 C -0.280859 3 C -0.280860 4 C -0.148797 5 C -0.118216 6 C -0.118212 7 H 0.130735 8 H 0.130735 9 C 0.206313 10 C 0.126686 11 C 0.126688 12 H 0.119480 13 H 0.143712 14 O -0.507636 15 O -0.507640 16 H 0.141226 17 H 0.141226 18 H 0.129801 19 H 0.129801 20 H 0.150713 21 H 0.141596 22 H 0.150710 23 H 0.141596 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.018996 2 C 0.011449 3 C 0.011446 4 C -0.018996 5 C 0.012519 6 C 0.012522 9 C 0.469505 10 C 0.267912 11 C 0.267915 14 O -0.507636 15 O -0.507640 APT charges: 1 1 C 0.045598 2 C 0.072400 3 C 0.072402 4 C 0.045595 5 C -0.029108 6 C -0.029105 7 H 0.006839 8 H 0.006839 9 C 0.841395 10 C 0.439899 11 C 0.439905 12 H -0.105720 13 H -0.075977 14 O -0.690644 15 O -0.690642 16 H -0.066551 17 H -0.066546 18 H -0.046242 19 H -0.046242 20 H -0.023014 21 H -0.039032 22 H -0.023018 23 H -0.039032 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.000644 2 C 0.010355 3 C 0.010352 4 C -0.000647 5 C -0.022269 6 C -0.022266 9 C 0.659697 10 C 0.373348 11 C 0.373359 14 O -0.690644 15 O -0.690642 Electronic spatial extent (au): = 1323.8353 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3957 Y= 0.0000 Z= 0.1070 Tot= 1.3998 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4599 YY= -66.6803 ZZ= -63.5026 XY= -0.0001 XZ= 2.2500 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4210 YY= -1.7994 ZZ= 1.3784 XY= -0.0001 XZ= 2.2500 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.0226 YYY= 0.0004 ZZZ= -2.8513 XYY= -8.7965 XXY= -0.0003 XXZ= 1.5953 XZZ= 5.9705 YZZ= -0.0001 YYZ= -2.2180 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.6948 YYYY= -446.1377 ZZZZ= -383.2138 XXXY= -0.0013 XXXZ= 18.3476 YYYX= -0.0004 YYYZ= 0.0000 ZZZX= -7.7475 ZZZY= 0.0005 XXYY= -234.1624 XXZZ= -209.6009 YYZZ= -135.8001 XXYZ= 0.0002 YYXZ= 4.0967 ZZXY= 0.0004 N-N= 6.768651189815D+02 E-N=-2.518922444663D+03 KE= 4.960157390413D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.151830 29.025953 2 O -19.151826 29.025934 3 O -10.276276 15.888567 4 O -10.237983 15.886701 5 O -10.237799 15.895173 6 O -10.192159 15.895091 7 O -10.192131 15.885741 8 O -10.185321 15.874786 9 O -10.184478 15.888910 10 O -10.182572 15.882785 11 O -10.182389 15.889138 12 O -1.082178 2.272902 13 O -0.991856 2.736009 14 O -0.862673 1.369832 15 O -0.752367 1.586276 16 O -0.749562 1.504885 17 O -0.741182 1.507971 18 O -0.641570 1.710403 19 O -0.618470 1.581053 20 O -0.592237 1.505140 21 O -0.587799 1.480917 22 O -0.527941 1.019405 23 O -0.509547 1.090732 24 O -0.497701 1.537374 25 O -0.485262 1.473043 26 O -0.448349 1.147954 27 O -0.437962 1.530535 28 O -0.433313 1.390905 29 O -0.405296 1.380795 30 O -0.405045 1.341063 31 O -0.394954 1.177193 32 O -0.386049 1.201116 33 O -0.376009 1.489380 34 O -0.351925 1.596001 35 O -0.335971 2.232237 36 O -0.323676 1.652786 37 O -0.307108 1.458563 38 O -0.299961 1.564033 39 O -0.262197 2.081988 40 O -0.261262 1.597143 41 O -0.237735 1.751458 42 V 0.012001 1.420132 43 V 0.081308 0.928638 44 V 0.101525 1.057254 45 V 0.109084 0.991357 46 V 0.130886 1.874981 47 V 0.135916 1.155914 48 V 0.140622 1.546431 49 V 0.144994 1.066036 50 V 0.154700 1.194922 51 V 0.171914 1.351371 52 V 0.173280 1.563198 53 V 0.176101 1.276555 54 V 0.202036 1.723166 55 V 0.205303 1.205816 56 V 0.210666 1.601279 57 V 0.220244 1.666727 58 V 0.223653 1.690864 59 V 0.227626 1.186318 60 V 0.239905 1.564312 61 V 0.246747 1.897535 62 V 0.255221 1.660900 63 V 0.280589 1.671459 64 V 0.317094 2.495835 65 V 0.345307 1.893875 66 V 0.398420 2.188090 67 V 0.422389 2.115008 68 V 0.487673 1.683407 69 V 0.500291 1.875007 70 V 0.516242 1.797105 71 V 0.538631 1.935805 72 V 0.552039 2.649886 73 V 0.555047 2.022785 74 V 0.564200 2.301567 75 V 0.595793 2.315347 76 V 0.595977 2.435887 77 V 0.611269 2.342551 78 V 0.622505 2.207553 79 V 0.635243 2.521463 80 V 0.640668 2.283229 81 V 0.667164 2.358625 82 V 0.675206 2.460645 83 V 0.678649 2.701698 84 V 0.710877 2.371466 85 V 0.711421 2.257607 86 V 0.768239 2.206882 87 V 0.784684 2.153913 88 V 0.807885 2.693042 89 V 0.810953 2.249212 90 V 0.825024 2.395176 91 V 0.831578 2.609368 92 V 0.845348 2.784449 93 V 0.848273 2.792961 94 V 0.852547 2.492522 95 V 0.864612 2.688593 96 V 0.867536 2.607173 97 V 0.880278 2.586385 98 V 0.899001 2.533280 99 V 0.916036 2.689565 100 V 0.920731 2.403181 101 V 0.933712 2.518264 102 V 0.940893 2.862097 103 V 0.948589 2.797675 104 V 0.963654 2.540151 105 V 1.026826 2.599953 106 V 1.032054 2.802265 107 V 1.087934 2.312709 108 V 1.106548 2.872563 109 V 1.112245 3.112509 110 V 1.160051 2.386129 111 V 1.174788 2.557232 112 V 1.198245 2.562493 113 V 1.213517 2.288453 114 V 1.256048 2.482532 115 V 1.304687 2.609030 116 V 1.330205 2.550722 117 V 1.373062 2.938910 118 V 1.392206 2.868366 119 V 1.485229 2.626407 120 V 1.488909 2.678652 121 V 1.532441 2.725630 122 V 1.583315 2.743486 123 V 1.608998 2.758679 124 V 1.626631 2.900372 125 V 1.638738 2.834854 126 V 1.671434 2.897499 127 V 1.699201 2.985527 128 V 1.712285 3.009307 129 V 1.743289 2.988674 130 V 1.766138 3.038784 131 V 1.771458 3.106121 132 V 1.781174 3.047474 133 V 1.835459 3.347847 134 V 1.837235 3.057170 135 V 1.871272 3.326231 136 V 1.905989 3.274548 137 V 1.925465 3.387338 138 V 1.932741 3.290478 139 V 1.997072 3.524932 140 V 2.011354 3.877215 141 V 2.014799 3.693321 142 V 2.021786 3.390627 143 V 2.051472 3.637606 144 V 2.056799 3.502503 145 V 2.072632 3.515843 146 V 2.096437 3.527795 147 V 2.124976 3.542165 148 V 2.129598 3.629536 149 V 2.187381 3.452638 150 V 2.210559 3.741690 151 V 2.216159 3.874037 152 V 2.244086 3.805893 153 V 2.263054 3.675001 154 V 2.310615 3.759565 155 V 2.366546 3.767895 156 V 2.373210 3.814507 157 V 2.391232 3.785365 158 V 2.412329 3.733797 159 V 2.441140 4.009339 160 V 2.463026 3.895653 161 V 2.468385 3.929045 162 V 2.488337 3.944724 163 V 2.544567 3.988166 164 V 2.572863 4.036117 165 V 2.623856 4.313201 166 V 2.669987 4.162913 167 V 2.676456 4.200245 168 V 2.695470 4.183639 169 V 2.706656 4.236204 170 V 2.726970 4.238458 171 V 2.777136 4.474581 172 V 2.821735 4.340467 173 V 2.825681 4.374269 174 V 2.868957 4.647968 175 V 2.898676 4.626142 176 V 2.926777 4.663697 177 V 2.990720 4.591558 178 V 3.155948 5.126533 179 V 4.018660 10.853937 180 V 4.174555 10.154308 181 V 4.213962 10.609865 182 V 4.268066 10.215058 183 V 4.274133 10.388648 184 V 4.414560 10.638125 185 V 4.428031 10.558979 186 V 4.560063 10.554827 187 V 4.564671 10.637059 188 V 4.712799 11.132483 189 V 5.031561 12.107939 Total kinetic energy from orbitals= 4.960157390413D+02 Exact polarizability: 96.227 0.000 87.399 6.489 0.000 78.987 Approx polarizability: 131.482 0.000 142.569 10.746 0.001 114.203 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 --- -9.1034 -1.7328 -0.0013 -0.0011 -0.0005 6.7426 Low frequencies --- 109.3033 159.6272 236.6385 Diagonal vibrational polarizability: 12.0942351 3.4687354 9.7931205 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 -- 109.3014 159.6252 236.6378 Red. masses -- 5.2674 2.3093 4.1919 Frc consts -- 0.0371 0.0347 0.1383 IR Inten -- 0.0516 7.8244 4.4608 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.03 0.08 0.02 0.00 0.00 -0.01 0.00 -0.11 2 6 0.08 0.14 0.05 0.04 0.00 0.00 0.21 0.00 -0.12 3 6 -0.08 0.14 -0.05 0.04 0.00 0.00 0.21 0.00 -0.12 4 6 -0.06 0.03 -0.08 0.02 0.00 0.00 -0.01 0.00 -0.11 5 6 -0.02 -0.08 -0.06 0.01 0.00 0.04 -0.09 0.00 0.05 6 6 0.02 -0.08 0.06 0.01 0.00 0.04 -0.09 0.00 0.05 7 1 -0.04 -0.14 -0.11 0.00 0.00 0.06 -0.16 0.00 0.21 8 1 0.04 -0.14 0.11 0.00 0.00 0.06 -0.16 0.00 0.21 9 6 0.00 -0.16 0.00 -0.20 0.00 0.19 -0.06 0.00 0.10 10 6 -0.02 0.03 -0.05 0.00 0.00 -0.04 0.00 0.00 -0.07 11 6 0.02 0.03 0.05 0.00 0.00 -0.04 0.00 0.00 -0.07 12 1 0.00 -0.42 0.00 -0.66 0.00 0.14 0.03 0.00 0.11 13 1 0.00 -0.06 0.00 -0.10 0.00 0.64 -0.07 0.00 0.02 14 8 -0.06 -0.04 0.30 0.04 -0.02 -0.10 -0.10 0.01 0.16 15 8 0.06 -0.04 -0.30 0.04 0.02 -0.10 -0.10 -0.01 0.16 16 1 -0.20 0.09 -0.06 -0.02 -0.02 -0.03 0.14 -0.01 -0.07 17 1 0.20 0.09 0.06 -0.02 0.02 -0.03 0.14 0.01 -0.07 18 1 -0.12 0.03 -0.16 0.02 0.00 0.01 0.00 0.00 -0.12 19 1 0.12 0.03 0.16 0.02 0.00 0.01 0.00 0.00 -0.12 20 1 0.13 0.25 0.04 0.03 -0.01 0.01 0.28 -0.01 -0.28 21 1 0.14 0.10 0.11 0.03 0.01 0.00 0.30 0.01 0.02 22 1 -0.13 0.25 -0.04 0.03 0.01 0.01 0.28 0.01 -0.28 23 1 -0.14 0.10 -0.11 0.03 -0.01 0.00 0.30 -0.01 0.02 4 5 6 A A A Frequencies -- 250.3970 349.9552 366.8613 Red. masses -- 1.8141 2.4554 4.5031 Frc consts -- 0.0670 0.1772 0.3571 IR Inten -- 0.0723 1.3644 0.0508 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 0.03 0.00 -0.07 -0.09 -0.03 0.04 2 6 0.17 -0.01 -0.02 -0.12 0.00 -0.06 0.02 -0.05 0.02 3 6 -0.17 -0.01 0.02 -0.12 0.00 -0.06 -0.02 -0.05 -0.02 4 6 0.00 0.01 0.01 0.03 0.00 -0.07 0.09 -0.03 -0.04 5 6 0.01 0.03 -0.03 -0.08 0.00 0.13 0.03 0.17 -0.01 6 6 -0.01 0.03 0.03 -0.08 0.00 0.13 -0.03 0.17 0.01 7 1 0.03 0.03 -0.04 -0.26 0.00 0.48 0.08 0.24 -0.02 8 1 -0.03 0.03 0.04 -0.26 0.00 0.48 -0.08 0.24 0.02 9 6 0.00 -0.02 0.00 0.07 0.00 0.01 0.00 0.12 0.00 10 6 -0.01 0.01 -0.01 0.07 0.01 -0.03 0.05 -0.18 0.05 11 6 0.01 0.01 0.01 0.07 -0.01 -0.03 -0.05 -0.18 -0.05 12 1 0.00 0.03 0.00 0.05 0.00 0.01 0.00 0.04 0.00 13 1 0.00 -0.06 0.00 0.07 0.00 0.02 0.00 0.31 0.00 14 8 0.04 -0.02 -0.05 0.07 0.00 0.00 -0.21 0.03 0.08 15 8 -0.04 -0.02 0.05 0.07 0.00 0.00 0.21 0.03 -0.08 16 1 0.02 0.02 -0.02 0.11 0.00 -0.03 0.03 -0.28 0.09 17 1 -0.02 0.02 0.02 0.11 0.00 -0.03 -0.03 -0.28 -0.09 18 1 0.01 0.01 0.02 0.04 0.00 -0.09 0.32 -0.03 -0.02 19 1 -0.01 0.01 -0.02 0.04 0.00 -0.09 -0.32 -0.03 0.02 20 1 0.36 0.17 -0.25 -0.18 0.01 0.08 0.10 -0.02 -0.09 21 1 0.39 -0.21 0.18 -0.20 0.00 -0.19 0.11 -0.07 0.15 22 1 -0.36 0.17 0.25 -0.18 -0.01 0.08 -0.10 -0.02 0.09 23 1 -0.39 -0.21 -0.18 -0.20 0.00 -0.19 -0.11 -0.07 -0.15 7 8 9 A A A Frequencies -- 397.2793 489.1156 584.4427 Red. masses -- 4.5427 4.1549 4.1201 Frc consts -- 0.4224 0.5857 0.8292 IR Inten -- 0.4111 1.9176 0.3601 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.04 -0.10 0.17 -0.02 0.00 -0.19 -0.09 -0.02 2 6 0.03 0.16 -0.09 -0.04 0.00 0.01 -0.03 0.09 -0.03 3 6 -0.03 0.16 0.09 -0.04 0.00 0.01 0.03 0.09 0.03 4 6 -0.10 0.04 0.10 0.17 0.02 0.00 0.19 -0.09 0.02 5 6 -0.14 0.02 0.21 0.20 0.00 0.08 0.09 -0.13 0.18 6 6 0.14 0.02 -0.21 0.20 0.00 0.08 -0.09 -0.13 -0.18 7 1 -0.26 -0.01 0.41 0.13 -0.04 0.16 0.13 0.04 0.35 8 1 0.26 -0.01 -0.41 0.13 0.04 0.16 -0.13 0.04 -0.35 9 6 0.00 -0.04 0.00 -0.13 0.00 -0.06 0.00 0.06 0.00 10 6 0.09 -0.09 -0.04 -0.02 0.00 -0.11 -0.09 -0.03 0.00 11 6 -0.09 -0.09 0.04 -0.02 0.00 -0.11 0.09 -0.03 0.00 12 1 0.00 -0.01 0.00 -0.02 0.00 -0.05 0.00 0.02 0.00 13 1 0.00 0.05 0.00 -0.15 0.00 -0.16 0.00 -0.04 0.00 14 8 -0.08 -0.09 -0.04 -0.17 0.01 0.04 0.06 0.10 0.05 15 8 0.08 -0.09 0.04 -0.17 -0.01 0.04 -0.06 0.10 -0.05 16 1 0.18 -0.07 -0.06 -0.03 -0.03 -0.10 -0.10 -0.04 0.00 17 1 -0.18 -0.07 0.06 -0.03 0.03 -0.10 0.10 -0.04 0.00 18 1 -0.02 0.04 -0.05 0.22 0.03 0.00 0.09 -0.10 -0.12 19 1 0.02 0.04 0.05 0.22 -0.03 0.00 -0.09 -0.10 0.12 20 1 0.01 0.17 -0.05 -0.19 -0.02 0.29 0.10 0.10 -0.28 21 1 0.02 0.09 -0.15 -0.23 0.03 -0.24 0.14 0.10 0.23 22 1 -0.01 0.17 0.05 -0.19 0.02 0.29 -0.10 0.10 0.28 23 1 -0.02 0.09 0.15 -0.23 -0.03 -0.24 -0.14 0.10 -0.23 10 11 12 A A A Frequencies -- 621.1106 638.8541 717.0275 Red. masses -- 3.7256 5.9225 1.5321 Frc consts -- 0.8468 1.4242 0.4641 IR Inten -- 0.3723 4.0470 37.2626 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 -0.13 0.03 0.30 0.01 -0.02 -0.03 0.02 2 6 -0.01 0.11 -0.14 0.01 0.05 0.22 -0.01 -0.01 -0.05 3 6 0.01 0.11 0.14 0.01 -0.05 0.22 -0.01 0.01 -0.05 4 6 0.02 -0.03 0.13 0.03 -0.30 0.01 -0.02 0.03 0.02 5 6 0.16 -0.06 -0.14 -0.14 -0.01 -0.07 -0.04 0.00 0.12 6 6 -0.16 -0.06 0.14 -0.14 0.01 -0.07 -0.04 0.00 0.12 7 1 0.31 0.02 -0.33 0.03 0.19 -0.13 0.30 -0.02 -0.60 8 1 -0.31 0.02 0.33 0.03 -0.19 -0.13 0.30 0.02 -0.60 9 6 0.00 0.05 0.00 0.00 0.00 0.01 0.02 0.00 0.02 10 6 0.05 -0.05 -0.12 0.10 0.05 -0.21 0.02 -0.01 -0.06 11 6 -0.05 -0.05 0.12 0.10 -0.05 -0.21 0.02 0.01 -0.06 12 1 0.00 0.04 0.00 0.03 0.00 0.01 0.04 0.00 0.02 13 1 0.00 0.11 0.00 0.00 0.00 -0.01 0.02 0.00 0.01 14 8 -0.04 -0.02 -0.02 -0.02 0.00 0.03 0.01 -0.01 0.01 15 8 0.04 -0.02 0.02 -0.02 0.00 0.03 0.01 0.01 0.01 16 1 0.20 0.07 -0.17 0.10 -0.19 -0.12 0.05 -0.06 -0.04 17 1 -0.20 0.07 0.17 0.10 0.19 -0.12 0.05 0.06 -0.04 18 1 0.02 -0.03 -0.05 0.10 -0.29 0.04 -0.03 0.03 0.03 19 1 -0.02 -0.03 0.05 0.10 0.29 0.04 -0.03 -0.03 0.03 20 1 -0.07 0.04 -0.08 -0.04 -0.09 0.21 -0.05 -0.01 0.04 21 1 -0.07 0.09 -0.24 -0.07 -0.07 0.04 -0.06 0.05 -0.09 22 1 0.07 0.04 0.08 -0.04 0.09 0.21 -0.05 0.01 0.04 23 1 0.07 0.09 0.24 -0.07 0.07 0.04 -0.06 -0.05 -0.09 13 14 15 A A A Frequencies -- 743.9992 793.4596 797.3704 Red. masses -- 9.8952 5.1447 3.9113 Frc consts -- 3.2272 1.9084 1.4652 IR Inten -- 0.2185 5.1106 0.0242 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 0.01 -0.08 0.11 0.01 0.08 0.20 0.02 2 6 0.00 -0.01 0.03 -0.06 -0.02 -0.02 0.03 0.08 -0.16 3 6 0.00 0.01 0.03 0.06 -0.02 0.02 0.03 -0.08 -0.16 4 6 -0.04 0.04 0.01 0.08 0.11 -0.01 0.08 -0.20 0.02 5 6 -0.03 0.00 0.00 0.11 -0.10 0.05 -0.03 -0.01 0.03 6 6 -0.03 0.00 0.00 -0.11 -0.10 -0.05 -0.03 0.01 0.03 7 1 -0.02 -0.01 -0.04 0.15 -0.03 0.06 0.16 0.15 -0.10 8 1 -0.02 0.01 -0.04 -0.15 -0.03 -0.06 0.16 -0.15 -0.10 9 6 -0.18 0.00 -0.16 0.00 -0.04 0.00 -0.05 0.00 -0.04 10 6 0.12 -0.17 0.00 0.02 0.20 0.15 -0.03 0.11 0.18 11 6 0.12 0.17 0.00 -0.02 0.20 -0.14 -0.03 -0.11 0.18 12 1 -0.44 0.00 -0.23 0.00 0.03 0.00 -0.12 0.00 -0.05 13 1 -0.16 0.00 0.02 0.00 0.27 0.00 -0.04 0.00 0.00 14 8 0.05 0.48 0.04 -0.18 -0.15 -0.05 -0.02 0.06 -0.03 15 8 0.05 -0.48 0.04 0.18 -0.15 0.05 -0.02 -0.06 -0.03 16 1 0.03 -0.05 -0.05 -0.01 0.16 0.18 -0.17 0.25 0.13 17 1 0.03 0.05 -0.05 0.00 0.16 -0.18 -0.17 -0.25 0.13 18 1 -0.16 0.04 0.07 -0.22 0.11 0.06 0.20 -0.20 0.04 19 1 -0.16 -0.04 0.07 0.22 0.11 -0.06 0.20 0.20 0.04 20 1 0.01 -0.02 0.01 0.07 -0.07 -0.31 -0.07 -0.02 -0.06 21 1 0.02 0.00 0.06 0.09 -0.05 0.19 -0.08 0.13 -0.28 22 1 0.01 0.02 0.01 -0.07 -0.07 0.31 -0.07 0.02 -0.06 23 1 0.02 0.00 0.06 -0.09 -0.05 -0.19 -0.08 -0.13 -0.28 16 17 18 A A A Frequencies -- 832.7668 835.2463 870.3133 Red. masses -- 1.5259 2.6286 2.1869 Frc consts -- 0.6235 1.0804 0.9759 IR Inten -- 7.4246 4.5309 7.1577 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.05 0.02 0.00 -0.11 -0.03 -0.04 0.02 0.10 2 6 -0.10 0.05 -0.04 0.02 0.01 0.18 0.03 0.13 -0.08 3 6 -0.10 -0.05 -0.04 -0.02 0.01 -0.18 0.03 -0.13 -0.08 4 6 -0.02 -0.05 0.02 0.00 -0.11 0.03 -0.04 -0.02 0.10 5 6 0.06 -0.01 0.04 0.06 0.03 0.04 0.03 0.00 -0.03 6 6 0.06 0.01 0.04 -0.06 0.03 -0.04 0.03 0.00 -0.03 7 1 0.07 -0.01 0.02 0.14 0.20 0.13 -0.07 0.01 0.19 8 1 0.07 0.01 0.02 -0.14 0.20 -0.13 -0.07 -0.01 0.19 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.02 10 6 0.02 0.00 -0.03 0.06 0.06 -0.09 -0.02 -0.10 -0.06 11 6 0.02 0.00 -0.03 -0.06 0.06 0.09 -0.02 0.10 -0.06 12 1 0.00 0.00 0.00 0.00 0.01 0.00 0.07 0.00 0.03 13 1 0.00 0.00 0.01 0.00 0.10 0.00 0.02 0.00 0.00 14 8 -0.01 0.00 0.00 -0.03 -0.04 -0.03 0.02 -0.02 0.01 15 8 -0.01 0.00 0.00 0.03 -0.04 0.03 0.02 0.02 0.01 16 1 -0.01 -0.08 0.00 0.15 0.24 -0.17 -0.01 -0.28 0.02 17 1 -0.01 0.08 0.00 -0.15 0.24 0.17 -0.01 0.28 0.02 18 1 0.00 -0.05 0.07 -0.03 -0.11 0.13 -0.19 -0.02 0.38 19 1 0.00 0.05 0.07 0.03 -0.11 -0.13 -0.19 0.02 0.38 20 1 0.19 0.34 -0.34 0.01 0.16 0.32 -0.11 -0.03 0.05 21 1 0.23 -0.28 0.22 -0.01 0.16 0.23 -0.10 0.31 -0.15 22 1 0.19 -0.34 -0.34 -0.01 0.16 -0.32 -0.11 0.03 0.05 23 1 0.23 0.28 0.22 0.01 0.16 -0.23 -0.10 -0.31 -0.15 19 20 21 A A A Frequencies -- 952.4180 962.5330 964.1258 Red. masses -- 2.2593 2.4479 1.3996 Frc consts -- 1.2075 1.3362 0.7665 IR Inten -- 14.9619 0.2372 0.0042 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.04 0.02 0.13 -0.11 0.05 0.03 0.01 0.01 2 6 -0.05 -0.01 0.02 -0.01 0.08 -0.01 0.04 -0.01 -0.02 3 6 0.05 -0.01 -0.02 -0.01 -0.08 -0.01 -0.04 -0.01 0.02 4 6 0.08 0.04 -0.02 0.13 0.11 0.05 -0.03 0.01 -0.01 5 6 -0.07 -0.02 -0.08 -0.14 0.04 -0.07 0.09 0.00 -0.07 6 6 0.07 -0.02 0.08 -0.14 -0.04 -0.07 -0.09 0.00 0.07 7 1 -0.35 -0.22 0.19 -0.14 0.05 -0.10 -0.20 0.08 0.62 8 1 0.35 -0.22 -0.19 -0.14 -0.05 -0.10 0.20 0.08 -0.62 9 6 0.00 0.15 0.00 -0.04 0.00 -0.03 0.00 0.00 0.00 10 6 -0.01 0.00 -0.12 0.02 -0.01 0.01 -0.02 -0.01 0.02 11 6 0.01 0.00 0.12 0.02 0.01 0.01 0.02 -0.01 -0.02 12 1 0.00 0.07 0.00 -0.02 0.00 -0.02 0.00 0.02 0.00 13 1 0.00 0.26 0.00 -0.04 0.00 -0.03 0.00 0.00 0.00 14 8 0.01 -0.07 0.00 -0.01 -0.02 0.01 -0.01 0.00 0.00 15 8 -0.01 -0.07 0.00 -0.01 0.02 0.01 0.01 0.00 0.00 16 1 -0.07 0.18 -0.19 0.02 0.02 -0.01 -0.04 -0.05 0.03 17 1 0.07 0.18 0.19 0.02 -0.02 -0.01 0.04 -0.05 -0.03 18 1 0.25 0.05 -0.02 0.41 0.12 0.24 -0.10 0.00 -0.05 19 1 -0.25 0.05 0.02 0.41 -0.12 0.24 0.10 0.00 0.05 20 1 0.03 -0.06 -0.18 0.06 0.37 0.10 -0.03 -0.01 0.12 21 1 0.04 0.00 0.17 0.09 -0.07 0.04 -0.05 -0.02 -0.15 22 1 -0.03 -0.06 0.18 0.06 -0.37 0.10 0.03 -0.01 -0.12 23 1 -0.04 0.00 -0.17 0.09 0.07 0.04 0.05 -0.02 0.15 22 23 24 A A A Frequencies -- 987.5901 999.4915 1025.1724 Red. masses -- 2.7318 4.8964 4.5445 Frc consts -- 1.5698 2.8819 2.8140 IR Inten -- 37.0458 16.5836 10.8212 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.08 0.05 0.03 -0.01 0.01 -0.04 0.25 0.01 2 6 0.07 -0.04 0.02 0.00 0.01 0.00 0.00 -0.07 0.12 3 6 -0.07 -0.04 -0.02 0.00 -0.01 0.00 0.00 -0.07 -0.12 4 6 -0.05 0.08 -0.05 0.03 0.01 0.01 0.04 0.25 -0.01 5 6 0.06 -0.02 0.11 0.02 0.01 -0.02 0.09 -0.09 0.05 6 6 -0.06 -0.02 -0.11 0.02 -0.01 -0.02 -0.09 -0.09 -0.05 7 1 0.29 0.11 -0.16 -0.04 -0.04 0.02 0.07 -0.13 0.05 8 1 -0.29 0.11 0.16 -0.04 0.04 0.02 -0.07 -0.13 -0.05 9 6 0.00 0.21 0.00 0.25 0.00 0.21 0.00 -0.14 0.00 10 6 -0.09 -0.05 -0.05 -0.25 0.09 -0.12 0.14 -0.08 -0.11 11 6 0.09 -0.05 0.05 -0.25 -0.09 -0.12 -0.14 -0.08 0.11 12 1 0.00 0.13 0.00 0.21 0.00 0.20 0.00 -0.13 0.00 13 1 0.00 0.30 0.00 0.26 0.00 0.25 0.00 -0.31 0.00 14 8 0.03 -0.08 0.02 0.05 0.15 0.01 0.01 0.09 -0.01 15 8 -0.03 -0.08 -0.02 0.05 -0.15 0.01 -0.01 0.09 0.01 16 1 -0.27 -0.01 -0.06 -0.33 0.06 -0.10 0.30 -0.20 -0.07 17 1 0.27 -0.01 0.06 -0.34 -0.06 -0.10 -0.30 -0.20 0.07 18 1 -0.20 0.08 -0.12 0.29 0.01 -0.03 0.11 0.25 -0.13 19 1 0.20 0.08 0.12 0.29 -0.01 -0.03 -0.11 0.25 0.13 20 1 -0.04 -0.06 0.21 0.01 0.07 0.01 0.02 -0.13 0.04 21 1 -0.08 -0.07 -0.23 0.00 -0.06 -0.03 -0.01 -0.10 0.08 22 1 0.04 -0.06 -0.21 0.01 -0.07 0.01 -0.02 -0.13 -0.04 23 1 0.08 -0.07 0.23 0.00 0.06 -0.03 0.01 -0.10 -0.08 25 26 27 A A A Frequencies -- 1029.8076 1052.1498 1066.6707 Red. masses -- 2.4747 2.1470 3.1893 Frc consts -- 1.5463 1.4003 2.1380 IR Inten -- 8.0644 1.0822 11.8200 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.05 -0.07 0.01 -0.05 0.16 0.10 0.00 -0.02 2 6 0.01 0.18 0.06 -0.02 -0.02 -0.07 -0.12 0.00 0.01 3 6 0.01 -0.18 0.06 0.02 -0.02 0.07 0.12 0.00 -0.01 4 6 -0.08 0.05 -0.07 -0.01 -0.05 -0.16 -0.10 0.00 0.02 5 6 0.04 -0.01 0.03 0.00 0.04 0.03 0.04 0.02 -0.02 6 6 0.04 0.01 0.03 0.00 0.04 -0.03 -0.04 0.02 0.02 7 1 -0.06 -0.20 -0.06 0.10 0.18 0.05 0.09 0.17 0.10 8 1 -0.06 0.20 -0.06 -0.10 0.18 -0.05 -0.09 0.17 -0.10 9 6 0.01 0.00 0.00 0.00 -0.05 0.00 0.00 0.16 0.00 10 6 0.05 0.10 -0.01 0.07 0.05 -0.07 0.16 -0.05 0.07 11 6 0.05 -0.10 -0.01 -0.07 0.05 0.07 -0.16 -0.05 -0.07 12 1 -0.04 0.00 -0.01 0.00 -0.07 0.00 0.00 -0.10 0.00 13 1 0.02 0.00 0.04 0.00 0.01 0.00 0.00 -0.06 0.00 14 8 -0.02 0.02 -0.01 0.00 0.01 -0.02 0.11 -0.05 0.07 15 8 -0.02 -0.02 -0.01 0.00 0.01 0.02 -0.11 -0.05 -0.07 16 1 0.12 0.41 -0.13 0.09 0.17 -0.12 -0.02 -0.05 0.06 17 1 0.12 -0.41 -0.13 -0.09 0.17 0.12 0.02 -0.05 -0.06 18 1 -0.04 0.04 0.00 -0.02 -0.06 -0.54 -0.35 -0.01 0.01 19 1 -0.04 -0.04 0.00 0.02 -0.06 0.54 0.35 -0.01 -0.01 20 1 -0.03 0.15 0.10 -0.02 -0.11 -0.14 0.07 0.08 -0.30 21 1 -0.01 0.36 0.14 0.01 -0.12 -0.09 0.12 -0.06 0.33 22 1 -0.03 -0.15 0.10 0.02 -0.11 0.14 -0.07 0.08 0.30 23 1 -0.01 -0.36 0.14 -0.01 -0.12 0.09 -0.12 -0.06 -0.33 28 29 30 A A A Frequencies -- 1092.5893 1117.5019 1138.1683 Red. masses -- 2.8446 2.7902 2.1711 Frc consts -- 2.0007 2.0529 1.6571 IR Inten -- 24.3513 12.6021 130.2812 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.03 0.16 -0.09 -0.01 0.01 0.02 -0.01 0.01 2 6 -0.02 -0.10 -0.07 0.12 0.00 -0.02 0.00 -0.02 -0.01 3 6 -0.02 0.10 -0.07 -0.12 0.00 0.02 0.00 0.02 -0.01 4 6 -0.06 0.03 0.16 0.09 -0.01 -0.01 0.02 0.01 0.01 5 6 0.01 0.01 -0.03 0.00 -0.03 0.01 -0.02 0.01 -0.01 6 6 0.01 -0.01 -0.03 0.00 -0.03 -0.01 -0.02 -0.01 -0.01 7 1 -0.18 -0.17 0.05 -0.03 -0.08 -0.01 0.13 0.27 0.08 8 1 -0.18 0.17 0.05 0.03 -0.08 0.01 0.13 -0.27 0.08 9 6 0.02 0.00 -0.01 0.00 0.10 0.00 0.07 0.00 0.19 10 6 0.11 0.13 -0.06 0.15 0.04 0.12 0.08 -0.04 0.02 11 6 0.11 -0.13 -0.06 -0.15 0.04 -0.12 0.08 0.04 0.02 12 1 -0.10 0.00 -0.03 0.00 -0.11 0.00 0.40 0.00 0.21 13 1 0.03 0.00 0.07 0.00 -0.04 0.00 -0.04 0.00 -0.24 14 8 -0.04 0.02 0.00 0.07 -0.04 0.05 -0.09 0.03 -0.09 15 8 -0.04 -0.02 0.00 -0.07 -0.04 -0.05 -0.09 -0.03 -0.09 16 1 0.00 0.18 -0.08 0.13 0.22 0.04 0.02 0.27 -0.11 17 1 0.00 -0.18 -0.08 -0.13 0.22 -0.04 0.02 -0.27 -0.11 18 1 0.26 0.04 0.24 0.40 0.00 -0.04 -0.29 0.01 0.15 19 1 0.26 -0.04 0.24 -0.40 0.00 0.04 -0.29 -0.01 0.15 20 1 -0.04 -0.34 -0.21 -0.07 -0.09 0.27 0.01 0.06 0.06 21 1 -0.02 0.11 0.08 -0.10 0.12 -0.27 0.02 -0.14 -0.07 22 1 -0.04 0.34 -0.21 0.07 -0.09 -0.27 0.01 -0.06 0.06 23 1 -0.02 -0.11 0.08 0.10 0.12 0.27 0.02 0.14 -0.07 31 32 33 A A A Frequencies -- 1155.0873 1169.3511 1191.2075 Red. masses -- 1.2974 1.0812 2.0011 Frc consts -- 1.0199 0.8711 1.6730 IR Inten -- 26.5219 8.3631 111.0001 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.03 -0.01 -0.02 0.02 0.02 0.01 -0.02 2 6 0.00 -0.01 -0.01 -0.02 0.01 -0.01 0.00 0.00 0.00 3 6 0.00 0.01 -0.01 -0.02 -0.01 -0.01 0.00 0.00 0.00 4 6 -0.01 0.02 0.03 -0.01 0.02 0.02 0.02 -0.01 -0.02 5 6 0.00 0.02 -0.01 0.00 0.02 0.00 -0.01 -0.01 0.00 6 6 0.00 -0.02 -0.01 0.00 -0.02 0.00 -0.01 0.01 0.00 7 1 0.22 0.43 0.14 0.16 0.30 0.08 -0.05 -0.10 -0.04 8 1 0.22 -0.43 0.14 0.16 -0.30 0.08 -0.05 0.10 -0.04 9 6 0.02 0.00 -0.09 -0.01 0.00 0.03 0.21 0.00 -0.04 10 6 -0.02 0.04 -0.03 0.02 0.01 0.00 0.05 -0.05 0.03 11 6 -0.02 -0.04 -0.03 0.02 -0.01 0.00 0.05 0.05 0.03 12 1 -0.29 0.00 -0.12 0.09 0.00 0.04 -0.49 0.00 -0.13 13 1 0.11 0.00 0.26 -0.04 0.00 -0.09 0.36 0.00 0.62 14 8 0.02 -0.01 0.04 -0.01 0.01 -0.01 -0.11 0.00 -0.02 15 8 0.02 0.01 0.04 -0.01 -0.01 -0.01 -0.11 0.00 -0.02 16 1 0.04 0.23 -0.11 -0.07 -0.23 0.10 -0.07 -0.18 0.08 17 1 0.04 -0.23 -0.11 -0.07 0.23 0.10 -0.07 0.18 0.08 18 1 -0.24 0.02 0.02 0.15 0.02 -0.32 0.00 -0.01 -0.09 19 1 -0.24 -0.02 0.02 0.15 -0.02 -0.32 0.00 0.01 -0.09 20 1 0.01 0.11 0.08 -0.01 0.01 -0.02 0.00 0.04 0.04 21 1 0.00 -0.05 -0.04 0.01 0.34 0.25 0.01 0.04 0.04 22 1 0.01 -0.11 0.08 -0.01 -0.01 -0.02 0.00 -0.04 0.04 23 1 0.00 0.05 -0.04 0.01 -0.34 0.25 0.01 -0.04 0.04 34 35 36 A A A Frequencies -- 1208.3863 1219.2539 1268.6857 Red. masses -- 1.2854 1.0611 1.1823 Frc consts -- 1.1059 0.9294 1.1212 IR Inten -- 3.3833 0.0095 0.1984 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.07 0.00 0.00 0.00 0.04 0.01 -0.01 2 6 0.03 -0.03 -0.04 0.00 0.00 0.00 -0.07 0.00 0.01 3 6 0.03 0.03 -0.04 0.00 0.00 0.00 0.07 0.00 -0.01 4 6 -0.01 -0.02 0.07 0.00 0.00 0.00 -0.04 0.01 0.01 5 6 0.00 -0.04 -0.02 0.00 0.00 0.00 0.02 -0.01 0.01 6 6 0.00 0.04 -0.02 0.00 0.00 0.00 -0.02 -0.01 -0.01 7 1 -0.13 -0.21 -0.02 0.00 0.00 0.00 0.02 -0.02 0.01 8 1 -0.13 0.21 -0.02 0.00 0.00 0.00 -0.02 -0.02 -0.01 9 6 -0.02 0.00 0.01 0.00 0.03 0.00 0.00 -0.01 0.00 10 6 0.02 0.03 -0.01 0.00 0.00 0.00 -0.01 0.00 0.03 11 6 0.02 -0.03 -0.01 0.00 0.00 0.00 0.01 0.00 -0.03 12 1 0.06 0.00 0.02 0.00 0.69 0.00 0.00 -0.01 0.00 13 1 -0.03 0.00 -0.05 0.00 -0.71 0.00 0.00 0.03 0.00 14 8 0.00 0.01 0.00 -0.02 -0.02 0.02 0.00 0.00 0.00 15 8 0.00 -0.01 0.00 0.02 -0.02 -0.02 0.00 0.00 0.00 16 1 -0.06 -0.05 0.02 0.02 0.07 -0.03 -0.05 0.15 -0.03 17 1 -0.06 0.05 0.02 -0.02 0.07 0.03 0.05 0.15 0.03 18 1 -0.20 -0.03 -0.31 0.00 0.00 -0.04 0.34 0.01 -0.06 19 1 -0.20 0.03 -0.31 0.00 0.00 0.04 -0.34 0.01 0.06 20 1 0.02 0.40 0.34 0.00 0.00 -0.01 0.04 0.40 0.13 21 1 0.01 -0.02 -0.05 -0.01 -0.01 -0.01 0.04 -0.39 -0.10 22 1 0.02 -0.40 0.34 0.00 0.00 0.01 -0.04 0.40 -0.13 23 1 0.01 0.02 -0.05 0.01 -0.01 0.01 -0.04 -0.39 0.10 37 38 39 A A A Frequencies -- 1289.1731 1303.4488 1326.1218 Red. masses -- 1.4869 1.6397 1.2620 Frc consts -- 1.4560 1.6413 1.3076 IR Inten -- 3.0144 0.5971 0.2785 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.02 0.02 0.02 0.00 -0.11 -0.08 -0.01 -0.01 2 6 -0.04 -0.02 -0.01 0.01 0.02 0.09 -0.01 -0.01 0.01 3 6 -0.04 0.02 -0.01 -0.01 0.02 -0.09 0.01 -0.01 -0.01 4 6 0.11 -0.02 0.02 -0.02 0.00 0.11 0.08 -0.01 0.01 5 6 -0.03 -0.03 0.00 -0.01 0.02 -0.01 -0.02 0.03 0.00 6 6 -0.03 0.03 0.00 0.01 0.02 0.01 0.02 0.03 0.00 7 1 -0.08 -0.14 -0.07 -0.04 -0.04 -0.02 -0.11 -0.13 -0.05 8 1 -0.08 0.14 -0.07 0.04 -0.04 0.02 0.11 -0.13 0.05 9 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 10 6 -0.02 -0.06 -0.02 -0.05 -0.02 0.06 -0.01 0.03 -0.02 11 6 -0.02 0.06 -0.02 0.05 -0.02 -0.06 0.01 0.03 0.02 12 1 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.10 0.00 13 1 0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.11 0.00 14 8 0.01 -0.02 0.02 0.00 0.00 0.00 0.02 -0.02 0.02 15 8 0.01 0.02 0.02 0.00 0.00 0.00 -0.02 -0.02 -0.02 16 1 -0.19 0.29 -0.16 0.11 0.23 -0.04 0.33 -0.26 0.09 17 1 -0.19 -0.29 -0.16 -0.11 0.23 0.04 -0.33 -0.26 -0.09 18 1 -0.27 -0.03 -0.08 -0.04 -0.02 -0.53 -0.33 -0.02 -0.14 19 1 -0.27 0.03 -0.08 0.04 -0.02 0.53 0.33 -0.02 0.14 20 1 0.00 -0.10 -0.15 0.02 -0.27 -0.17 0.01 0.23 0.15 21 1 0.03 0.30 0.31 -0.03 -0.10 -0.05 0.00 -0.21 -0.11 22 1 0.00 0.10 -0.15 -0.02 -0.27 0.17 -0.01 0.23 -0.15 23 1 0.03 -0.30 0.31 0.03 -0.10 0.05 0.00 -0.21 0.11 40 41 42 A A A Frequencies -- 1338.2106 1348.1798 1372.8877 Red. masses -- 1.3027 1.3190 1.6614 Frc consts -- 1.3745 1.4125 1.8450 IR Inten -- 0.7120 0.0030 0.3684 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.01 -0.01 0.04 0.01 -0.05 0.09 -0.05 0.01 2 6 0.00 0.02 0.03 0.00 -0.07 -0.06 -0.01 0.05 0.02 3 6 0.00 0.02 -0.03 0.00 -0.07 0.06 -0.01 -0.05 0.02 4 6 -0.05 -0.01 0.01 -0.04 0.01 0.05 0.09 0.05 0.01 5 6 -0.02 -0.04 -0.01 0.03 0.02 0.01 -0.02 -0.01 -0.01 6 6 0.02 -0.04 0.01 -0.03 0.02 -0.01 -0.02 0.01 -0.01 7 1 0.13 0.22 0.07 -0.07 -0.15 -0.04 -0.03 -0.03 -0.03 8 1 -0.13 0.22 -0.07 0.07 -0.15 0.04 -0.03 0.03 -0.03 9 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 10 6 -0.01 0.07 -0.03 -0.01 0.03 -0.01 0.00 0.12 0.00 11 6 0.01 0.07 0.03 0.01 0.03 0.01 0.00 -0.12 0.00 12 1 0.00 0.18 0.00 0.00 0.07 0.00 -0.01 0.00 0.00 13 1 0.00 0.13 0.00 0.00 0.05 0.00 -0.02 0.00 -0.04 14 8 0.02 -0.02 0.02 0.00 -0.01 0.00 -0.01 0.02 -0.01 15 8 -0.02 -0.02 -0.02 0.00 -0.01 0.00 -0.01 -0.02 -0.01 16 1 0.13 -0.43 0.17 -0.07 -0.14 0.06 0.06 -0.34 0.19 17 1 -0.13 -0.43 -0.17 0.07 -0.14 -0.06 0.06 0.34 0.19 18 1 0.34 0.00 -0.04 0.14 0.00 -0.35 -0.47 0.04 0.00 19 1 -0.34 0.00 0.04 -0.14 0.00 0.35 -0.47 -0.04 0.00 20 1 0.01 -0.15 -0.12 0.00 0.18 0.17 -0.01 -0.19 -0.20 21 1 -0.02 -0.05 -0.05 0.03 0.37 0.29 0.00 -0.08 -0.06 22 1 -0.01 -0.15 0.12 0.00 0.18 -0.17 -0.01 0.19 -0.20 23 1 0.02 -0.05 0.05 -0.03 0.37 -0.29 0.00 0.08 -0.06 43 44 45 A A A Frequencies -- 1379.6294 1394.4737 1397.2945 Red. masses -- 1.2491 1.4869 1.3180 Frc consts -- 1.4008 1.7035 1.5162 IR Inten -- 8.2744 0.2830 1.3805 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 0.02 0.07 -0.01 0.06 -0.01 0.00 -0.08 2 6 0.01 0.06 0.02 -0.01 0.01 -0.01 0.00 -0.06 -0.01 3 6 0.01 -0.06 0.02 0.01 0.01 0.01 0.00 0.06 -0.01 4 6 -0.02 0.03 0.02 -0.07 -0.01 -0.06 -0.01 0.00 -0.08 5 6 0.00 0.01 0.00 0.07 0.03 0.04 0.01 0.01 0.01 6 6 0.00 -0.01 0.00 -0.07 0.03 -0.04 0.01 -0.01 0.01 7 1 0.00 0.02 0.00 -0.10 -0.26 -0.05 0.02 0.02 0.00 8 1 0.00 -0.02 0.00 0.10 -0.26 0.05 0.02 -0.02 0.00 9 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 10 6 0.06 -0.02 -0.01 -0.06 -0.02 0.02 0.03 0.05 0.00 11 6 0.06 0.02 -0.01 0.06 -0.02 -0.02 0.03 -0.05 0.00 12 1 0.00 0.00 0.00 0.00 0.17 0.00 -0.01 0.00 0.00 13 1 -0.02 0.00 -0.03 0.00 0.20 0.00 -0.02 0.00 -0.04 14 8 0.01 -0.02 0.02 0.02 -0.01 0.03 0.01 0.00 0.01 15 8 0.01 0.02 0.02 -0.02 -0.01 -0.03 0.01 0.00 0.01 16 1 -0.57 0.06 -0.04 0.51 0.13 -0.05 -0.42 -0.14 0.09 17 1 -0.57 -0.06 -0.04 -0.51 0.13 0.05 -0.42 0.14 0.09 18 1 0.03 0.03 -0.21 0.12 0.00 0.19 -0.08 0.01 0.43 19 1 0.03 -0.03 -0.21 -0.12 0.00 -0.19 -0.08 -0.01 0.43 20 1 -0.01 -0.13 -0.10 -0.01 -0.10 -0.10 -0.01 0.14 0.19 21 1 -0.02 -0.20 -0.21 0.02 0.08 0.07 0.03 0.11 0.15 22 1 -0.01 0.13 -0.10 0.01 -0.10 0.10 -0.01 -0.14 0.19 23 1 -0.02 0.20 -0.21 -0.02 0.08 -0.07 0.03 -0.11 0.15 46 47 48 A A A Frequencies -- 1410.5437 1458.0957 1523.1322 Red. masses -- 1.4969 1.2766 1.0745 Frc consts -- 1.7548 1.5991 1.4687 IR Inten -- 0.5755 9.2595 1.1219 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.05 0.00 -0.02 0.00 -0.01 0.00 0.00 -0.01 2 6 0.00 0.04 0.03 0.00 0.00 0.00 0.00 0.04 -0.04 3 6 0.00 0.04 -0.03 0.00 0.00 0.00 0.00 0.04 0.04 4 6 -0.02 -0.05 0.00 0.02 0.00 0.01 0.00 0.00 0.01 5 6 0.08 0.06 0.04 -0.01 0.00 -0.01 0.00 0.00 0.00 6 6 -0.08 0.06 -0.04 0.01 0.00 0.01 0.00 0.00 0.00 7 1 -0.20 -0.42 -0.11 0.01 0.02 0.00 0.01 0.01 0.00 8 1 0.20 -0.42 0.11 -0.01 0.02 0.00 -0.01 0.01 0.00 9 6 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 0.00 0.00 10 6 0.05 0.04 -0.03 0.05 -0.02 0.01 0.00 0.00 0.00 11 6 -0.05 0.04 0.03 -0.05 -0.02 -0.01 0.00 0.00 0.00 12 1 0.00 -0.01 0.00 0.00 0.71 0.00 0.00 0.01 0.00 13 1 0.00 -0.08 0.00 0.00 0.62 0.00 0.00 0.00 0.00 14 8 0.00 0.00 -0.01 0.03 0.01 0.02 0.00 0.00 0.00 15 8 0.00 0.00 0.01 -0.03 0.01 -0.02 0.00 0.00 0.00 16 1 -0.35 -0.20 0.07 -0.18 0.08 -0.03 0.01 0.00 0.00 17 1 0.35 -0.20 -0.07 0.18 0.08 0.03 -0.01 0.00 0.00 18 1 0.05 -0.05 0.01 -0.05 0.00 0.00 0.00 0.01 -0.01 19 1 -0.05 -0.05 -0.01 0.05 0.00 0.00 0.00 0.01 0.01 20 1 -0.01 -0.16 -0.11 0.00 -0.01 0.00 -0.29 -0.27 0.32 21 1 -0.01 -0.16 -0.11 0.00 -0.01 -0.01 0.32 -0.24 0.28 22 1 0.01 -0.16 0.11 0.00 -0.01 0.00 0.29 -0.27 -0.32 23 1 0.01 -0.16 0.11 0.00 -0.01 0.01 -0.32 -0.24 -0.28 49 50 51 A A A Frequencies -- 1540.9174 1590.5927 1688.6067 Red. masses -- 1.0979 1.0941 5.7209 Frc consts -- 1.5359 1.6310 9.6110 IR Inten -- 6.4808 4.9315 1.0688 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 0.01 0.06 0.00 2 6 0.00 -0.04 0.05 0.00 0.01 -0.01 0.00 -0.01 -0.01 3 6 0.00 0.04 0.05 0.00 -0.01 -0.01 0.00 0.01 -0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.06 0.00 5 6 0.00 0.01 0.00 0.00 0.00 0.00 0.05 0.46 0.02 6 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.05 -0.46 0.02 7 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.37 -0.12 -0.19 8 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.37 0.12 -0.19 9 6 -0.01 0.00 -0.01 -0.07 0.00 -0.05 0.00 0.00 0.00 10 6 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 11 6 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.01 0.00 12 1 0.11 0.00 0.02 0.70 0.00 0.07 0.00 0.00 0.00 13 1 0.02 0.00 0.11 0.13 0.00 0.67 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 16 1 -0.03 0.00 0.00 -0.01 0.00 0.01 0.04 0.03 0.00 17 1 -0.03 0.00 0.00 -0.01 0.00 0.01 0.04 -0.03 0.00 18 1 -0.01 0.00 0.03 0.00 0.00 0.00 -0.25 -0.07 -0.13 19 1 -0.01 0.00 0.03 0.00 0.00 0.00 -0.25 0.07 -0.13 20 1 0.29 0.26 -0.31 -0.05 -0.05 0.04 -0.04 -0.01 0.06 21 1 -0.32 0.24 -0.27 0.05 -0.03 0.04 0.04 0.00 0.05 22 1 0.29 -0.26 -0.31 -0.05 0.05 0.04 -0.04 0.01 0.06 23 1 -0.32 -0.24 -0.27 0.05 0.03 0.04 0.04 0.00 0.05 52 53 54 A A A Frequencies -- 2982.3957 3066.3918 3068.2541 Red. masses -- 1.0700 1.0607 1.0959 Frc consts -- 5.6073 5.8763 6.0787 IR Inten -- 101.8209 16.5044 90.0600 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 -0.03 0.04 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 -0.03 -0.04 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 -0.07 0.00 0.00 0.00 -0.08 0.00 0.04 10 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 12 1 -0.14 0.00 0.97 0.00 0.00 0.00 0.01 0.00 -0.17 13 1 0.18 0.00 -0.07 0.00 0.00 0.00 0.94 0.00 -0.24 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.01 0.01 0.00 0.03 0.07 0.00 0.04 0.10 17 1 0.00 -0.01 0.01 0.00 0.03 -0.07 0.00 -0.04 0.10 18 1 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 0.02 0.00 19 1 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 -0.02 0.00 20 1 -0.01 0.00 -0.01 -0.40 0.16 -0.19 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.40 0.17 -0.26 0.02 0.01 -0.01 22 1 -0.01 0.00 -0.01 0.40 0.16 0.19 0.00 0.00 0.00 23 1 0.00 0.00 0.00 -0.40 0.17 0.26 0.02 -0.01 -0.01 55 56 57 A A A Frequencies -- 3073.4930 3076.0734 3087.0936 Red. masses -- 1.0872 1.0625 1.0869 Frc consts -- 6.0512 5.9232 6.1028 IR Inten -- 1.7478 33.7068 75.0262 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 2 6 0.00 0.00 -0.01 0.00 0.03 -0.04 0.00 0.01 -0.01 3 6 0.00 0.00 0.01 0.00 -0.03 -0.04 0.00 -0.01 -0.01 4 6 0.00 0.01 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 10 6 0.00 -0.02 -0.05 0.00 0.00 0.00 0.00 -0.02 -0.05 11 6 0.00 -0.02 0.05 0.00 0.00 0.00 0.00 0.02 -0.05 12 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 13 1 0.00 0.00 0.00 0.05 0.00 -0.01 -0.14 0.00 0.03 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.01 0.26 0.64 0.00 -0.02 -0.04 0.01 0.24 0.57 17 1 -0.01 0.26 -0.64 0.00 0.02 -0.04 0.01 -0.24 0.57 18 1 0.00 -0.12 0.00 0.00 -0.21 0.00 0.00 0.29 -0.01 19 1 0.00 -0.12 0.00 0.00 0.21 0.00 0.00 -0.29 -0.01 20 1 0.06 -0.02 0.03 0.40 -0.16 0.19 0.07 -0.03 0.04 21 1 -0.06 -0.03 0.04 -0.38 -0.16 0.24 -0.09 -0.04 0.06 22 1 -0.06 -0.02 -0.03 0.40 0.16 0.19 0.07 0.03 0.04 23 1 0.06 -0.03 -0.04 -0.38 0.16 0.24 -0.09 0.04 0.06 58 59 60 A A A Frequencies -- 3095.8754 3099.6167 3100.3880 Red. masses -- 1.0860 1.1067 1.0877 Frc consts -- 6.1325 6.2645 6.1600 IR Inten -- 81.2330 0.1992 5.4776 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.05 0.00 2 6 0.00 0.00 0.01 -0.07 0.00 0.00 0.00 0.01 -0.01 3 6 0.00 0.00 -0.01 0.07 0.00 0.00 0.00 -0.01 -0.01 4 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.04 -0.03 0.02 0.00 0.00 0.00 0.03 -0.03 0.02 8 1 -0.04 -0.03 -0.02 0.00 0.00 0.00 0.03 0.03 0.02 9 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 10 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.02 11 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.02 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 -0.01 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.05 0.13 0.00 0.00 0.01 0.00 -0.12 -0.29 17 1 0.00 0.05 -0.13 0.00 0.00 0.00 0.00 0.12 -0.29 18 1 -0.02 0.68 -0.01 0.00 0.03 0.00 -0.02 0.61 -0.01 19 1 0.02 0.68 0.01 0.00 0.03 0.00 -0.02 -0.61 -0.01 20 1 -0.08 0.03 -0.04 0.43 -0.18 0.22 0.11 -0.04 0.05 21 1 0.05 0.02 -0.03 0.37 0.17 -0.25 -0.09 -0.04 0.06 22 1 0.08 0.03 0.04 -0.43 -0.18 -0.22 0.11 0.04 0.05 23 1 -0.05 0.02 0.03 -0.37 0.17 0.26 -0.09 0.04 0.06 61 62 63 A A A Frequencies -- 3119.0302 3183.2203 3205.5109 Red. masses -- 1.1058 1.0856 1.1017 Frc consts -- 6.3383 6.4815 6.6695 IR Inten -- 41.4641 8.3748 31.6061 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 0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.04 0.03 -0.02 -0.05 0.04 -0.02 6 6 0.00 0.00 0.00 0.04 0.03 0.02 -0.05 -0.04 -0.02 7 1 0.00 0.00 0.00 0.52 -0.39 0.26 0.52 -0.40 0.26 8 1 0.00 0.00 0.00 -0.52 -0.39 -0.26 0.52 0.40 0.26 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 17 1 0.00 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 18 1 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 19 1 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 20 1 -0.42 0.18 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.38 -0.17 0.26 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.42 -0.18 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.38 0.17 0.26 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 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 -- 897.208921528.164281667.69805 X 0.99994 0.00000 0.01113 Y 0.00000 1.00000 0.00000 Z -0.01113 0.00000 0.99994 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09654 0.05668 0.05194 Rotational constants (GHZ): 2.01151 1.18099 1.08218 Zero-point vibrational energy 525834.1 (Joules/Mol) 125.67738 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 157.26 229.66 340.47 360.26 503.51 (Kelvin) 527.83 571.60 703.73 840.88 893.64 919.17 1031.64 1070.45 1141.61 1147.24 1198.16 1201.73 1252.19 1370.32 1384.87 1387.16 1420.92 1438.04 1474.99 1481.66 1513.81 1534.70 1571.99 1607.83 1637.57 1661.91 1682.43 1713.88 1738.60 1754.23 1825.35 1854.83 1875.37 1907.99 1925.38 1939.73 1975.28 1984.98 2006.33 2010.39 2029.46 2097.87 2191.44 2217.03 2288.51 2429.53 4291.00 4411.85 4414.53 4422.07 4425.78 4441.63 4454.27 4459.65 4460.76 4487.58 4579.94 4612.01 Zero-point correction= 0.200280 (Hartree/Particle) Thermal correction to Energy= 0.208324 Thermal correction to Enthalpy= 0.209269 Thermal correction to Gibbs Free Energy= 0.167558 Sum of electronic and zero-point Energies= -500.384600 Sum of electronic and thermal Energies= -500.376556 Sum of electronic and thermal Enthalpies= -500.375611 Sum of electronic and thermal Free Energies= -500.417322 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.726 33.757 87.786 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.215 Vibrational 128.948 27.796 17.603 Vibration 1 0.606 1.942 3.281 Vibration 2 0.621 1.892 2.554 Vibration 3 0.656 1.785 1.828 Vibration 4 0.663 1.762 1.728 Vibration 5 0.727 1.575 1.166 Vibration 6 0.740 1.540 1.093 Vibration 7 0.764 1.476 0.973 Vibration 8 0.845 1.274 0.686 Vibration 9 0.941 1.065 0.477 Q Log10(Q) Ln(Q) Total Bot 0.848457D-77 -77.071370 -177.463388 Total V=0 0.112377D+16 15.050677 34.655463 Vib (Bot) 0.212625D-90 -90.672387 -208.780886 Vib (Bot) 1 0.187410D+01 0.272793 0.628130 Vib (Bot) 2 0.126665D+01 0.102656 0.236373 Vib (Bot) 3 0.829873D+00 -0.080988 -0.186482 Vib (Bot) 4 0.779303D+00 -0.108294 -0.249356 Vib (Bot) 5 0.527224D+00 -0.278004 -0.640129 Vib (Bot) 6 0.497321D+00 -0.303363 -0.698519 Vib (Bot) 7 0.449534D+00 -0.347237 -0.799544 Vib (Bot) 8 0.339253D+00 -0.469476 -1.081009 Vib (Bot) 9 0.259570D+00 -0.585746 -1.348730 Vib (V=0) 0.281618D+02 1.449660 3.337966 Vib (V=0) 1 0.243965D+01 0.387328 0.891857 Vib (V=0) 2 0.186176D+01 0.269924 0.621523 Vib (V=0) 3 0.146886D+01 0.166980 0.384487 Vib (V=0) 4 0.142591D+01 0.154093 0.354811 Vib (V=0) 5 0.122661D+01 0.088707 0.204256 Vib (V=0) 6 0.120522D+01 0.081065 0.186658 Vib (V=0) 7 0.117237D+01 0.069065 0.159027 Vib (V=0) 8 0.110423D+01 0.043059 0.099147 Vib (V=0) 9 0.106336D+01 0.026681 0.061435 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.541299D+06 5.733437 13.201726 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000070656 -0.000033131 -0.000026587 2 6 0.000003005 -0.000059776 0.000021650 3 6 0.000002492 0.000059668 0.000022254 4 6 0.000071596 0.000032592 -0.000026863 5 6 -0.000069395 -0.000046075 0.000038443 6 6 -0.000069375 0.000045871 0.000038026 7 1 -0.000000711 -0.000008761 -0.000004616 8 1 -0.000000572 0.000008756 -0.000004329 9 6 -0.000226865 0.000001696 0.000207276 10 6 -0.000052376 0.000088690 -0.000018760 11 6 -0.000053133 -0.000088073 -0.000020154 12 1 0.000059631 -0.000000552 -0.000115825 13 1 0.000093663 0.000000397 -0.000026335 14 8 0.000073274 -0.000090284 -0.000082633 15 8 0.000071599 0.000087958 -0.000084639 16 1 -0.000019296 -0.000013426 0.000027677 17 1 -0.000019540 0.000014057 0.000027361 18 1 -0.000000268 0.000013115 0.000003791 19 1 -0.000000116 -0.000013136 0.000003654 20 1 0.000043161 0.000008800 -0.000009663 21 1 -0.000010284 0.000010995 0.000020221 22 1 0.000043145 -0.000008720 -0.000010163 23 1 -0.000010292 -0.000010663 0.000020216 ------------------------------------------------------------------- Cartesian Forces: Max 0.000226865 RMS 0.000057778 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000109469 RMS 0.000024727 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 --- 0.00335 0.00347 0.00384 0.01035 0.01352 Eigenvalues --- 0.01988 0.02283 0.02450 0.02762 0.03440 Eigenvalues --- 0.03850 0.04036 0.04108 0.04338 0.04516 Eigenvalues --- 0.04587 0.04915 0.05683 0.06117 0.06571 Eigenvalues --- 0.06856 0.06870 0.07966 0.08248 0.08581 Eigenvalues --- 0.08624 0.08875 0.09559 0.09872 0.10192 Eigenvalues --- 0.10742 0.11118 0.11252 0.11538 0.12616 Eigenvalues --- 0.17421 0.18023 0.19608 0.19862 0.22191 Eigenvalues --- 0.23013 0.23851 0.24771 0.25539 0.26825 Eigenvalues --- 0.27085 0.29636 0.30007 0.31823 0.32071 Eigenvalues --- 0.33358 0.33479 0.33692 0.33889 0.33935 Eigenvalues --- 0.34032 0.34179 0.34439 0.35086 0.35946 Eigenvalues --- 0.36041 0.39404 0.53351 Angle between quadratic step and forces= 71.88 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00052600 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93676 0.00003 0.00000 0.00011 0.00011 2.93687 R2 2.86231 -0.00009 0.00000 -0.00031 -0.00031 2.86200 R3 2.93125 0.00005 0.00000 0.00021 0.00021 2.93146 R4 2.06750 -0.00001 0.00000 -0.00003 -0.00003 2.06746 R5 2.93779 -0.00003 0.00000 -0.00027 -0.00027 2.93752 R6 2.06900 -0.00004 0.00000 -0.00008 -0.00008 2.06892 R7 2.06835 0.00001 0.00000 0.00003 0.00003 2.06838 R8 2.93675 0.00003 0.00000 0.00012 0.00012 2.93687 R9 2.06900 -0.00004 0.00000 -0.00008 -0.00008 2.06892 R10 2.06835 0.00001 0.00000 0.00003 0.00003 2.06838 R11 2.86232 -0.00009 0.00000 -0.00032 -0.00032 2.86200 R12 2.93125 0.00005 0.00000 0.00021 0.00021 2.93146 R13 2.06750 -0.00001 0.00000 -0.00003 -0.00003 2.06746 R14 2.53133 0.00001 0.00000 0.00006 0.00006 2.53139 R15 2.05391 0.00001 0.00000 0.00002 0.00002 2.05393 R16 2.05391 0.00001 0.00000 0.00002 0.00002 2.05393 R17 2.08389 -0.00011 0.00000 -0.00044 -0.00044 2.08345 R18 2.07300 -0.00008 0.00000 -0.00037 -0.00037 2.07262 R19 2.66896 0.00009 0.00000 0.00041 0.00041 2.66936 R20 2.66897 0.00009 0.00000 0.00040 0.00040 2.66936 R21 2.93782 0.00007 0.00000 0.00040 0.00040 2.93822 R22 2.69872 -0.00005 0.00000 -0.00019 -0.00019 2.69854 R23 2.06806 -0.00003 0.00000 -0.00011 -0.00011 2.06795 R24 2.69872 -0.00005 0.00000 -0.00018 -0.00018 2.69854 R25 2.06806 -0.00003 0.00000 -0.00010 -0.00010 2.06795 A1 1.88609 -0.00002 0.00000 -0.00003 -0.00003 1.88607 A2 1.89965 0.00004 0.00000 0.00030 0.00030 1.89995 A3 1.93285 0.00000 0.00000 -0.00012 -0.00012 1.93273 A4 1.85622 0.00000 0.00000 -0.00011 -0.00011 1.85611 A5 1.96768 0.00000 0.00000 0.00003 0.00003 1.96770 A6 1.91867 -0.00002 0.00000 -0.00005 -0.00005 1.91862 A7 1.91090 0.00000 0.00000 0.00000 0.00000 1.91089 A8 1.90258 -0.00001 0.00000 -0.00007 -0.00007 1.90250 A9 1.90204 0.00001 0.00000 0.00004 0.00004 1.90208 A10 1.94434 0.00002 0.00000 0.00022 0.00022 1.94456 A11 1.93618 0.00000 0.00000 0.00011 0.00011 1.93630 A12 1.86677 -0.00001 0.00000 -0.00030 -0.00030 1.86646 A13 1.91090 0.00000 0.00000 0.00000 0.00000 1.91089 A14 1.94434 0.00002 0.00000 0.00022 0.00022 1.94456 A15 1.93619 0.00000 0.00000 0.00011 0.00011 1.93630 A16 1.90258 -0.00001 0.00000 -0.00008 -0.00008 1.90250 A17 1.90204 0.00001 0.00000 0.00004 0.00004 1.90208 A18 1.86676 -0.00001 0.00000 -0.00030 -0.00030 1.86646 A19 1.88609 -0.00002 0.00000 -0.00002 -0.00002 1.88607 A20 1.89966 0.00004 0.00000 0.00028 0.00028 1.89995 A21 1.93285 0.00000 0.00000 -0.00012 -0.00012 1.93273 A22 1.85621 0.00000 0.00000 -0.00010 -0.00010 1.85611 A23 1.96767 0.00000 0.00000 0.00003 0.00003 1.96770 A24 1.91867 -0.00002 0.00000 -0.00005 -0.00005 1.91862 A25 1.99683 0.00001 0.00000 0.00000 0.00000 1.99683 A26 2.12402 -0.00001 0.00000 -0.00001 -0.00001 2.12401 A27 2.16223 0.00000 0.00000 0.00002 0.00002 2.16225 A28 1.99683 0.00001 0.00000 0.00000 0.00000 1.99683 A29 2.12402 -0.00001 0.00000 -0.00001 -0.00001 2.12401 A30 2.16223 0.00000 0.00000 0.00002 0.00002 2.16225 A31 1.90872 0.00006 0.00000 0.00086 0.00086 1.90958 A32 1.92853 -0.00002 0.00000 -0.00015 -0.00015 1.92838 A33 1.92851 -0.00002 0.00000 -0.00014 -0.00014 1.92838 A34 1.90357 -0.00001 0.00000 -0.00016 -0.00016 1.90341 A35 1.90358 -0.00001 0.00000 -0.00017 -0.00017 1.90341 A36 1.89053 0.00000 0.00000 -0.00026 -0.00026 1.89027 A37 1.91156 -0.00002 0.00000 -0.00013 -0.00013 1.91142 A38 1.98784 0.00001 0.00000 0.00042 0.00042 1.98825 A39 1.91033 0.00001 0.00000 -0.00003 -0.00003 1.91030 A40 1.83114 0.00002 0.00000 -0.00001 -0.00001 1.83113 A41 1.95306 0.00000 0.00000 -0.00004 -0.00004 1.95302 A42 1.86952 -0.00002 0.00000 -0.00019 -0.00019 1.86932 A43 1.91156 -0.00002 0.00000 -0.00014 -0.00014 1.91142 A44 1.98786 0.00001 0.00000 0.00039 0.00039 1.98825 A45 1.91032 0.00001 0.00000 -0.00002 -0.00002 1.91030 A46 1.83114 0.00002 0.00000 -0.00001 -0.00001 1.83113 A47 1.95307 0.00000 0.00000 -0.00004 -0.00004 1.95302 A48 1.86950 -0.00002 0.00000 -0.00018 -0.00018 1.86932 A49 1.90430 -0.00002 0.00000 -0.00029 -0.00029 1.90401 A50 1.90430 -0.00002 0.00000 -0.00029 -0.00029 1.90401 D1 -0.95634 0.00000 0.00000 -0.00002 -0.00002 -0.95636 D2 -3.08729 -0.00001 0.00000 -0.00025 -0.00025 -3.08754 D3 1.16425 0.00000 0.00000 0.00013 0.00013 1.16438 D4 1.05258 0.00001 0.00000 -0.00001 -0.00001 1.05257 D5 -1.07838 -0.00001 0.00000 -0.00024 -0.00024 -1.07862 D6 -3.11002 0.00001 0.00000 0.00014 0.00014 -3.10988 D7 -3.11948 0.00001 0.00000 0.00004 0.00004 -3.11944 D8 1.03275 0.00000 0.00000 -0.00019 -0.00019 1.03256 D9 -0.99890 0.00001 0.00000 0.00020 0.00020 -0.99870 D10 1.00824 0.00001 0.00000 0.00003 0.00003 1.00827 D11 -2.11825 0.00001 0.00000 -0.00014 -0.00014 -2.11840 D12 -1.02903 -0.00002 0.00000 -0.00025 -0.00025 -1.02928 D13 2.12767 -0.00002 0.00000 -0.00042 -0.00042 2.12724 D14 -3.13292 0.00000 0.00000 -0.00013 -0.00013 -3.13305 D15 0.02378 0.00000 0.00000 -0.00030 -0.00030 0.02348 D16 -1.05300 0.00001 0.00000 0.00011 0.00011 -1.05290 D17 0.99108 0.00002 0.00000 0.00026 0.00026 0.99134 D18 3.08301 0.00001 0.00000 0.00027 0.00027 3.08327 D19 0.97518 0.00000 0.00000 0.00017 0.00017 0.97534 D20 3.01927 0.00002 0.00000 0.00032 0.00032 3.01958 D21 -1.17200 0.00001 0.00000 0.00032 0.00032 -1.17167 D22 3.11038 0.00000 0.00000 0.00010 0.00010 3.11048 D23 -1.12872 0.00001 0.00000 0.00025 0.00025 -1.12847 D24 0.96320 0.00000 0.00000 0.00026 0.00026 0.96346 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -2.10576 0.00000 0.00000 -0.00004 -0.00004 -2.10580 D27 2.09986 0.00001 0.00000 0.00012 0.00012 2.09998 D28 2.10574 0.00000 0.00000 0.00005 0.00005 2.10580 D29 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D30 -2.07757 0.00001 0.00000 0.00017 0.00017 -2.07740 D31 -2.09987 -0.00001 0.00000 -0.00011 -0.00011 -2.09998 D32 2.07756 -0.00001 0.00000 -0.00015 -0.00015 2.07740 D33 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D34 0.95634 0.00000 0.00000 0.00002 0.00002 0.95636 D35 -1.05257 -0.00001 0.00000 0.00000 0.00000 -1.05257 D36 3.11948 -0.00001 0.00000 -0.00004 -0.00004 3.11944 D37 3.08730 0.00001 0.00000 0.00024 0.00024 3.08754 D38 1.07839 0.00001 0.00000 0.00022 0.00022 1.07862 D39 -1.03274 0.00000 0.00000 0.00018 0.00018 -1.03256 D40 -1.16424 0.00000 0.00000 -0.00014 -0.00014 -1.16438 D41 3.11003 -0.00001 0.00000 -0.00015 -0.00015 3.10988 D42 0.99890 -0.00001 0.00000 -0.00020 -0.00020 0.99870 D43 -1.00825 -0.00001 0.00000 -0.00002 -0.00002 -1.00827 D44 2.11824 -0.00001 0.00000 0.00015 0.00015 2.11840 D45 1.02903 0.00002 0.00000 0.00024 0.00024 1.02928 D46 -2.12766 0.00002 0.00000 0.00042 0.00042 -2.12724 D47 3.13291 0.00000 0.00000 0.00013 0.00013 3.13305 D48 -0.02378 0.00000 0.00000 0.00031 0.00031 -0.02348 D49 1.05297 -0.00001 0.00000 -0.00007 -0.00007 1.05290 D50 -0.99113 -0.00002 0.00000 -0.00021 -0.00021 -0.99134 D51 -3.08305 -0.00001 0.00000 -0.00023 -0.00023 -3.08327 D52 -0.97521 0.00000 0.00000 -0.00013 -0.00013 -0.97534 D53 -3.01931 -0.00002 0.00000 -0.00027 -0.00027 -3.01958 D54 1.17196 -0.00001 0.00000 -0.00029 -0.00029 1.17167 D55 -3.11041 0.00000 0.00000 -0.00007 -0.00008 -3.11048 D56 1.12868 -0.00001 0.00000 -0.00022 -0.00022 1.12847 D57 -0.96323 0.00000 0.00000 -0.00023 -0.00023 -0.96346 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 3.12612 0.00000 0.00000 0.00017 0.00017 3.12629 D60 -3.12611 0.00000 0.00000 -0.00018 -0.00018 -3.12629 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 -1.78124 0.00004 0.00000 0.00262 0.00262 -1.77862 D63 2.40328 -0.00002 0.00000 0.00176 0.00176 2.40504 D64 0.33351 -0.00001 0.00000 0.00220 0.00220 0.33571 D65 1.78129 -0.00004 0.00000 -0.00267 -0.00267 1.77862 D66 -2.40324 0.00002 0.00000 -0.00180 -0.00180 -2.40504 D67 -0.33347 0.00000 0.00000 -0.00223 -0.00223 -0.33571 D68 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D69 2.14036 0.00001 0.00000 0.00036 0.00036 2.14072 D70 -2.12161 0.00000 0.00000 0.00012 0.00012 -2.12149 D71 -2.14028 -0.00001 0.00000 -0.00044 -0.00044 -2.14072 D72 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D73 2.02127 -0.00001 0.00000 -0.00029 -0.00029 2.02097 D74 2.12168 0.00000 0.00000 -0.00019 -0.00019 2.12149 D75 -2.02118 0.00001 0.00000 0.00020 0.00020 -2.02097 D76 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D77 -1.89049 0.00001 0.00000 0.00131 0.00131 -1.88918 D78 0.19963 0.00000 0.00000 0.00137 0.00137 0.20101 D79 2.27788 0.00000 0.00000 0.00123 0.00123 2.27911 D80 1.89042 -0.00001 0.00000 -0.00124 -0.00124 1.88918 D81 -0.19972 0.00000 0.00000 -0.00129 -0.00129 -0.20101 D82 -2.27797 0.00000 0.00000 -0.00115 -0.00115 -2.27911 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.004580 0.001800 NO RMS Displacement 0.000526 0.001200 YES Predicted change in Energy=-3.264351D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-267|Freq|RB3LYP|6-31G(d)|C9H12O2|AS6115|21- Feb-2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d) Freq||exo product min B3LYP1||0,1|C,0.7920554601,1.2956349229,-0 .0267072424|C,0.6944400208,0.7781703499,1.4354205561|C,0.6942940249,-0 .7764396969,1.4364144453|C,0.7918080757,-1.2957914885,-0.0250489518|C, 2.0137951312,-0.6703642342,-0.6652208155|C,2.0139211011,0.6691577772,- 0.6660803371|H,2.8194545409,-1.2766914588,-1.0709192479|H,2.8196930215 ,1.2748118002,-1.0725601422|C,-2.296172546,0.0003920031,0.3067734993|C ,-0.4328417845,0.7768418533,-0.8245467714|C,-0.4329774109,-0.777787553 4,-0.8235700424|H,-2.1766899607,0.0010466912,1.4030286461|H,-3.3644263 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File lengths (MBytes): RWF= 101 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 21 13:54:19 2018.