Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9708. 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\endo product min B3LYP.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine po p=full gfprint ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; -------------- endo min B3LYP -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.72407 1.30236 0.09895 C -2.04018 0.77323 -0.53671 C -2.04012 -0.77332 -0.5367 C -0.72397 -1.30237 0.09896 C -0.60091 -0.67067 1.4698 C -0.60102 0.6707 1.46979 H -0.52324 -1.30961 2.33476 H -0.52347 1.30965 2.33477 C 2.32594 0. 0.33502 C 0.42778 -0.77927 -0.80248 C 0.42777 0.77934 -0.80247 H 2.1081 0. 1.41226 H 3.38872 -0.00001 0.0582 O 1.72265 1.15215 -0.28306 O 1.72264 -1.15211 -0.28305 H 0.40498 -1.23374 -1.81064 H 0.40494 1.23379 -1.81061 H -0.70699 -2.40846 0.14461 H -0.70712 2.40846 0.14457 H -2.15618 1.16531 -1.56084 H -2.90172 1.15582 0.03875 H -2.15611 -1.16544 -1.56081 H -2.90164 -1.15594 0.0388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5544 estimate D2E/DX2 ! ! R2 R(1,6) 1.5144 estimate D2E/DX2 ! ! R3 R(1,11) 1.5533 estimate D2E/DX2 ! ! R4 R(1,19) 1.1072 estimate D2E/DX2 ! ! R5 R(2,3) 1.5466 estimate D2E/DX2 ! ! R6 R(2,20) 1.1027 estimate D2E/DX2 ! ! R7 R(2,21) 1.1044 estimate D2E/DX2 ! ! R8 R(3,4) 1.5544 estimate D2E/DX2 ! ! R9 R(3,22) 1.1027 estimate D2E/DX2 ! ! R10 R(3,23) 1.1045 estimate D2E/DX2 ! ! R11 R(4,5) 1.5144 estimate D2E/DX2 ! ! R12 R(4,10) 1.5533 estimate D2E/DX2 ! ! R13 R(4,18) 1.1072 estimate D2E/DX2 ! ! R14 R(5,6) 1.3414 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) 1.099 estimate D2E/DX2 ! ! R18 R(9,13) 1.0982 estimate D2E/DX2 ! ! R19 R(9,14) 1.4399 estimate D2E/DX2 ! ! R20 R(9,15) 1.4399 estimate D2E/DX2 ! ! R21 R(10,11) 1.5586 estimate D2E/DX2 ! ! R22 R(10,15) 1.4441 estimate D2E/DX2 ! ! R23 R(10,16) 1.1061 estimate D2E/DX2 ! ! R24 R(11,14) 1.4441 estimate D2E/DX2 ! ! R25 R(11,17) 1.1061 estimate D2E/DX2 ! ! A1 A(2,1,6) 107.2764 estimate D2E/DX2 ! ! A2 A(2,1,11) 106.0167 estimate D2E/DX2 ! ! A3 A(2,1,19) 111.7085 estimate D2E/DX2 ! ! A4 A(6,1,11) 108.942 estimate D2E/DX2 ! ! A5 A(6,1,19) 112.2204 estimate D2E/DX2 ! ! A6 A(11,1,19) 110.423 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.8995 estimate D2E/DX2 ! ! A8 A(1,2,20) 110.3537 estimate D2E/DX2 ! ! A9 A(1,2,21) 109.2375 estimate D2E/DX2 ! ! A10 A(3,2,20) 110.8281 estimate D2E/DX2 ! ! A11 A(3,2,21) 110.2698 estimate D2E/DX2 ! ! A12 A(20,2,21) 106.1815 estimate D2E/DX2 ! ! A13 A(2,3,4) 109.9006 estimate D2E/DX2 ! ! A14 A(2,3,22) 110.8288 estimate D2E/DX2 ! ! A15 A(2,3,23) 110.2678 estimate D2E/DX2 ! ! A16 A(4,3,22) 110.3536 estimate D2E/DX2 ! ! A17 A(4,3,23) 109.2375 estimate D2E/DX2 ! ! A18 A(22,3,23) 106.1819 estimate D2E/DX2 ! ! A19 A(3,4,5) 107.2776 estimate D2E/DX2 ! ! A20 A(3,4,10) 106.015 estimate D2E/DX2 ! ! A21 A(3,4,18) 111.7075 estimate D2E/DX2 ! ! A22 A(5,4,10) 108.9412 estimate D2E/DX2 ! ! A23 A(5,4,18) 112.2196 estimate D2E/DX2 ! ! A24 A(10,4,18) 110.4259 estimate D2E/DX2 ! ! A25 A(4,5,6) 114.6528 estimate D2E/DX2 ! ! A26 A(4,5,7) 119.0034 estimate D2E/DX2 ! ! A27 A(6,5,7) 126.3438 estimate D2E/DX2 ! ! A28 A(1,6,5) 114.6532 estimate D2E/DX2 ! ! A29 A(1,6,8) 119.0037 estimate D2E/DX2 ! ! A30 A(5,6,8) 126.3431 estimate D2E/DX2 ! ! A31 A(12,9,13) 116.0323 estimate D2E/DX2 ! ! A32 A(12,9,14) 109.7354 estimate D2E/DX2 ! ! A33 A(12,9,15) 109.7356 estimate D2E/DX2 ! ! A34 A(13,9,14) 107.2925 estimate D2E/DX2 ! ! A35 A(13,9,15) 107.2927 estimate D2E/DX2 ! ! A36 A(14,9,15) 106.2851 estimate D2E/DX2 ! ! A37 A(4,10,11) 109.6795 estimate D2E/DX2 ! ! A38 A(4,10,15) 111.6638 estimate D2E/DX2 ! ! A39 A(4,10,16) 112.0424 estimate D2E/DX2 ! ! A40 A(11,10,15) 104.9621 estimate D2E/DX2 ! ! A41 A(11,10,16) 114.2607 estimate D2E/DX2 ! ! A42 A(15,10,16) 103.901 estimate D2E/DX2 ! ! A43 A(1,11,10) 109.6772 estimate D2E/DX2 ! ! A44 A(1,11,14) 111.6691 estimate D2E/DX2 ! ! A45 A(1,11,17) 112.0417 estimate D2E/DX2 ! ! A46 A(10,11,14) 104.9606 estimate D2E/DX2 ! ! A47 A(10,11,17) 114.2591 estimate D2E/DX2 ! ! A48 A(14,11,17) 103.9024 estimate D2E/DX2 ! ! A49 A(9,14,11) 108.8746 estimate D2E/DX2 ! ! A50 A(9,15,10) 108.8747 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -54.7494 estimate D2E/DX2 ! ! D2 D(6,1,2,20) -177.2708 estimate D2E/DX2 ! ! D3 D(6,1,2,21) 66.3519 estimate D2E/DX2 ! ! D4 D(11,1,2,3) 61.5433 estimate D2E/DX2 ! ! D5 D(11,1,2,20) -60.9781 estimate D2E/DX2 ! ! D6 D(11,1,2,21) -177.3554 estimate D2E/DX2 ! ! D7 D(19,1,2,3) -178.1227 estimate D2E/DX2 ! ! D8 D(19,1,2,20) 59.3559 estimate D2E/DX2 ! ! D9 D(19,1,2,21) -57.0214 estimate D2E/DX2 ! ! D10 D(2,1,6,5) 57.6626 estimate D2E/DX2 ! ! D11 D(2,1,6,8) -122.3371 estimate D2E/DX2 ! ! D12 D(11,1,6,5) -56.6828 estimate D2E/DX2 ! ! D13 D(11,1,6,8) 123.3175 estimate D2E/DX2 ! ! D14 D(19,1,6,5) -179.2794 estimate D2E/DX2 ! ! D15 D(19,1,6,8) 0.7209 estimate D2E/DX2 ! ! D16 D(2,1,11,10) -61.3948 estimate D2E/DX2 ! ! D17 D(2,1,11,14) -177.3135 estimate D2E/DX2 ! ! D18 D(2,1,11,17) 66.5959 estimate D2E/DX2 ! ! D19 D(6,1,11,10) 53.7675 estimate D2E/DX2 ! ! D20 D(6,1,11,14) -62.1512 estimate D2E/DX2 ! ! D21 D(6,1,11,17) -178.2418 estimate D2E/DX2 ! ! D22 D(19,1,11,10) 177.439 estimate D2E/DX2 ! ! D23 D(19,1,11,14) 61.5202 estimate D2E/DX2 ! ! D24 D(19,1,11,17) -54.5703 estimate D2E/DX2 ! ! D25 D(1,2,3,4) -0.0004 estimate D2E/DX2 ! ! D26 D(1,2,3,22) -122.2418 estimate D2E/DX2 ! ! D27 D(1,2,3,23) 120.4782 estimate D2E/DX2 ! ! D28 D(20,2,3,4) 122.24 estimate D2E/DX2 ! ! D29 D(20,2,3,22) -0.0014 estimate D2E/DX2 ! ! D30 D(20,2,3,23) -117.2815 estimate D2E/DX2 ! ! D31 D(21,2,3,4) -120.4796 estimate D2E/DX2 ! ! D32 D(21,2,3,22) 117.279 estimate D2E/DX2 ! ! D33 D(21,2,3,23) -0.001 estimate D2E/DX2 ! ! D34 D(2,3,4,5) 54.7483 estimate D2E/DX2 ! ! D35 D(2,3,4,10) -61.5433 estimate D2E/DX2 ! ! D36 D(2,3,4,18) 178.1208 estimate D2E/DX2 ! ! D37 D(22,3,4,5) 177.2711 estimate D2E/DX2 ! ! D38 D(22,3,4,10) 60.9796 estimate D2E/DX2 ! ! D39 D(22,3,4,18) -59.3563 estimate D2E/DX2 ! ! D40 D(23,3,4,5) -66.3512 estimate D2E/DX2 ! ! D41 D(23,3,4,10) 177.3572 estimate D2E/DX2 ! ! D42 D(23,3,4,18) 57.0213 estimate D2E/DX2 ! ! D43 D(3,4,5,6) -57.655 estimate D2E/DX2 ! ! D44 D(3,4,5,7) 122.3413 estimate D2E/DX2 ! ! D45 D(10,4,5,6) 56.6886 estimate D2E/DX2 ! ! D46 D(10,4,5,7) -123.3151 estimate D2E/DX2 ! ! D47 D(18,4,5,6) 179.2879 estimate D2E/DX2 ! ! D48 D(18,4,5,7) -0.7158 estimate D2E/DX2 ! ! D49 D(3,4,10,11) 61.3984 estimate D2E/DX2 ! ! D50 D(3,4,10,15) 177.3173 estimate D2E/DX2 ! ! D51 D(3,4,10,16) -66.5968 estimate D2E/DX2 ! ! D52 D(5,4,10,11) -53.764 estimate D2E/DX2 ! ! D53 D(5,4,10,15) 62.1549 estimate D2E/DX2 ! ! D54 D(5,4,10,16) 178.2408 estimate D2E/DX2 ! ! D55 D(18,4,10,11) -177.4359 estimate D2E/DX2 ! ! D56 D(18,4,10,15) -61.517 estimate D2E/DX2 ! ! D57 D(18,4,10,16) 54.5689 estimate D2E/DX2 ! ! D58 D(4,5,6,1) -0.0048 estimate D2E/DX2 ! ! D59 D(4,5,6,8) 179.9948 estimate D2E/DX2 ! ! D60 D(7,5,6,1) 179.9992 estimate D2E/DX2 ! ! D61 D(7,5,6,8) -0.0012 estimate D2E/DX2 ! ! D62 D(12,9,14,11) -94.222 estimate D2E/DX2 ! ! D63 D(13,9,14,11) 138.9063 estimate D2E/DX2 ! ! D64 D(15,9,14,11) 24.3689 estimate D2E/DX2 ! ! D65 D(12,9,15,10) 94.2228 estimate D2E/DX2 ! ! D66 D(13,9,15,10) -138.9052 estimate D2E/DX2 ! ! D67 D(14,9,15,10) -24.3679 estimate D2E/DX2 ! ! D68 D(4,10,11,1) -0.003 estimate D2E/DX2 ! ! D69 D(4,10,11,14) 120.0936 estimate D2E/DX2 ! ! D70 D(4,10,11,17) -126.7522 estimate D2E/DX2 ! ! D71 D(15,10,11,1) -120.0954 estimate D2E/DX2 ! ! D72 D(15,10,11,14) 0.0012 estimate D2E/DX2 ! ! D73 D(15,10,11,17) 113.1554 estimate D2E/DX2 ! ! D74 D(16,10,11,1) 126.7504 estimate D2E/DX2 ! ! D75 D(16,10,11,14) -113.153 estimate D2E/DX2 ! ! D76 D(16,10,11,17) 0.0012 estimate D2E/DX2 ! ! D77 D(4,10,15,9) -103.9229 estimate D2E/DX2 ! ! D78 D(11,10,15,9) 14.8423 estimate D2E/DX2 ! ! D79 D(16,10,15,9) 135.1258 estimate D2E/DX2 ! ! D80 D(1,11,14,9) 103.9203 estimate D2E/DX2 ! ! D81 D(10,11,14,9) -14.844 estimate D2E/DX2 ! ! D82 D(17,11,14,9) -135.1257 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 -0.724065 1.302364 0.098951 2 6 0 -2.040182 0.773229 -0.536707 3 6 0 -2.040121 -0.773323 -0.536695 4 6 0 -0.723966 -1.302372 0.098958 5 6 0 -0.600909 -0.670673 1.469798 6 6 0 -0.601020 0.670695 1.469792 7 1 0 -0.523239 -1.309614 2.334761 8 1 0 -0.523472 1.309652 2.334765 9 6 0 2.325942 -0.000004 0.335024 10 6 0 0.427781 -0.779271 -0.802481 11 6 0 0.427774 0.779338 -0.802468 12 1 0 2.108097 -0.000003 1.412257 13 1 0 3.388716 -0.000011 0.058196 14 8 0 1.722651 1.152145 -0.283055 15 8 0 1.722640 -1.152111 -0.283050 16 1 0 0.404976 -1.233743 -1.810635 17 1 0 0.404944 1.233792 -1.810611 18 1 0 -0.706986 -2.408455 0.144606 19 1 0 -0.707121 2.408459 0.144568 20 1 0 -2.156176 1.165313 -1.560843 21 1 0 -2.901718 1.155821 0.038753 22 1 0 -2.156108 -1.165442 -1.560812 23 1 0 -2.901640 -1.155943 0.038802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554416 0.000000 3 C 2.538607 1.546552 0.000000 4 C 2.604736 2.538624 1.554417 0.000000 5 C 2.405673 2.860493 2.471413 1.514394 0.000000 6 C 1.514381 2.471384 2.860453 2.405680 1.341368 7 H 3.444068 3.858067 3.291474 2.244807 1.078165 8 H 2.244806 3.291430 3.858017 3.444082 2.162372 9 C 3.324821 4.518943 4.518896 3.324730 3.209979 10 C 2.544117 2.927752 2.482180 1.553302 2.496647 11 C 1.553334 2.482231 2.927780 2.544129 2.885119 12 H 3.382613 4.648071 4.648026 3.382529 2.791384 13 H 4.314257 5.515863 5.515812 4.314158 4.284801 14 O 2.480910 3.790360 4.234408 3.486620 3.434252 15 O 3.486651 4.234396 3.790275 2.480804 2.950108 16 H 3.369435 3.410224 2.795248 2.219407 3.477081 17 H 2.219412 2.795280 3.410237 3.369424 3.924259 18 H 3.711139 3.516349 2.216997 1.107155 2.187984 19 H 1.107165 2.217017 3.516354 3.711150 3.353889 20 H 2.196507 1.102742 2.195600 3.300854 3.869688 21 H 2.183408 1.104434 2.189769 3.284652 3.267674 22 H 3.300852 2.195604 1.102736 2.196501 3.442098 23 H 3.284619 2.189755 1.104450 2.183420 2.752562 6 7 8 9 10 6 C 0.000000 7 H 2.162370 0.000000 8 H 1.078173 2.619266 0.000000 9 C 3.210084 3.719121 3.719318 0.000000 10 C 2.885144 3.320842 3.887260 2.346101 0.000000 11 C 2.496675 3.887204 3.320893 2.346125 1.558609 12 H 2.791498 3.080588 3.080807 1.099039 2.887176 13 H 4.284909 4.711815 4.712027 1.098236 3.180432 14 O 2.950206 4.237598 3.452949 1.439941 2.382616 15 O 3.434308 3.452784 4.237718 1.439909 1.444118 16 H 3.924298 4.248723 4.951284 3.133062 1.106092 17 H 3.477080 4.951217 4.248747 3.133087 2.251504 18 H 3.353880 2.457233 4.319120 3.877570 2.199752 19 H 2.187990 4.319123 2.457248 3.877685 3.513763 20 H 3.442079 4.895659 4.226384 5.004164 3.321649 21 H 2.752532 4.123977 3.309288 5.362102 3.941804 22 H 3.869659 4.226409 4.895622 5.004120 2.720418 23 H 3.267597 3.309355 4.123868 5.362048 3.454661 11 12 13 14 15 11 C 0.000000 12 H 2.887190 0.000000 13 H 3.180457 1.863724 0.000000 14 O 1.444120 2.085688 2.054188 0.000000 15 O 2.382639 2.085664 2.054165 2.304256 0.000000 16 H 2.251536 3.848346 3.730594 3.124457 2.019014 17 H 1.106075 3.848358 3.730631 2.019021 3.124468 18 H 3.513781 3.915645 4.752141 4.331732 2.768460 19 H 2.199750 3.915760 4.752270 2.768570 4.331773 20 H 2.720461 5.327411 5.892800 4.083897 4.695575 21 H 3.454694 5.321719 6.395771 4.635554 5.178300 22 H 3.321702 5.327366 5.892749 4.695598 4.083814 23 H 3.941833 5.321658 6.395712 5.178313 4.635469 16 17 18 19 20 16 H 0.000000 17 H 2.467535 0.000000 18 H 2.537592 4.280797 0.000000 19 H 4.280796 2.537569 4.816914 0.000000 20 H 3.518148 2.574181 4.216696 2.560000 0.000000 21 H 4.479339 3.789491 4.187137 2.529141 1.764832 22 H 2.574146 3.518197 2.559978 4.216711 2.330755 23 H 3.789483 4.479359 2.529128 4.187130 2.915958 21 22 23 21 H 0.000000 22 H 2.915957 0.000000 23 H 2.311764 1.764844 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 -0.724065 1.302364 0.098951 2 6 0 -2.040182 0.773229 -0.536707 3 6 0 -2.040121 -0.773323 -0.536695 4 6 0 -0.723966 -1.302372 0.098958 5 6 0 -0.600909 -0.670673 1.469798 6 6 0 -0.601020 0.670695 1.469792 7 1 0 -0.523239 -1.309614 2.334761 8 1 0 -0.523472 1.309652 2.334765 9 6 0 2.325942 -0.000004 0.335024 10 6 0 0.427781 -0.779271 -0.802481 11 6 0 0.427774 0.779338 -0.802468 12 1 0 2.108097 -0.000003 1.412257 13 1 0 3.388716 -0.000011 0.058196 14 8 0 1.722651 1.152145 -0.283055 15 8 0 1.722640 -1.152111 -0.283050 16 1 0 0.404976 -1.233743 -1.810635 17 1 0 0.404944 1.233792 -1.810611 18 1 0 -0.706986 -2.408455 0.144606 19 1 0 -0.707121 2.408459 0.144568 20 1 0 -2.156176 1.165313 -1.560843 21 1 0 -2.901718 1.155821 0.038753 22 1 0 -2.156108 -1.165442 -1.560812 23 1 0 -2.901640 -1.155943 0.038802 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0269392 1.1689394 1.0615175 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.368284603940 2.461111412923 0.186990313621 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 -1.368284603940 2.461111412923 0.186990313621 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 -1.368284603940 2.461111412923 0.186990313621 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.368284603940 2.461111412923 0.186990313621 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -3.855385318654 1.461191239966 -1.014229220557 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 -3.855385318654 1.461191239966 -1.014229220557 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 -3.855385318654 1.461191239966 -1.014229220557 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -3.855385318654 1.461191239966 -1.014229220557 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -3.855270120997 -1.461368490303 -1.014206543844 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 -3.855270120997 -1.461368490303 -1.014206543844 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 -3.855270120997 -1.461368490303 -1.014206543844 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -3.855270120997 -1.461368490303 -1.014206543844 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -1.368097648443 -2.461126275550 0.187003541704 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 -1.368097648443 -2.461126275550 0.187003541704 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 -1.368097648443 -2.461126275550 0.187003541704 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -1.368097648443 -2.461126275550 0.187003541704 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -1.135553588814 -1.267388173150 2.777515713708 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 -1.135553588814 -1.267388173150 2.777515713708 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 -1.135553588814 -1.267388173150 2.777515713708 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -1.135553588814 -1.267388173150 2.777515713708 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -1.135763282812 1.267429990272 2.777504375352 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 -1.135763282812 1.267429990272 2.777504375352 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 -1.135763282812 1.267429990272 2.777504375352 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -1.135763282812 1.267429990272 2.777504375352 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 -0.988778591322 -2.474811682021 4.412058898788 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 -0.988778591322 -2.474811682021 4.412058898788 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 -0.989218769410 2.474883727169 4.412066457692 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 -0.989218769410 2.474883727169 4.412066457692 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 29 S 6 bf 95 - 95 4.395393265749 -0.000007580478 0.633103630989 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 4.395393265749 -0.000007580478 0.633103630989 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 4.395393265749 -0.000007580478 0.633103630989 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 32 D 1 bf 104 - 109 4.395393265749 -0.000007580478 0.633103630989 0.8000000000D+00 0.1000000000D+01 Atom C10 Shell 33 S 6 bf 110 - 110 0.808388781513 -1.472608702040 -1.516469293799 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 0.808388781513 -1.472608702040 -1.516469293799 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 0.808388781513 -1.472608702040 -1.516469293799 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 36 D 1 bf 119 - 124 0.808388781513 -1.472608702040 -1.516469293799 0.8000000000D+00 0.1000000000D+01 Atom C11 Shell 37 S 6 bf 125 - 125 0.808375629657 1.472735456211 -1.516444727359 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 0.808375629657 1.472735456211 -1.516444727359 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 0.808375629657 1.472735456211 -1.516444727359 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 40 D 1 bf 134 - 139 0.808375629657 1.472735456211 -1.516444727359 0.8000000000D+00 0.1000000000D+01 Atom H12 Shell 41 S 3 bf 140 - 140 3.983725876330 -0.000005680098 2.668778982296 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 3.983725876330 -0.000005680098 2.668778982296 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 43 S 3 bf 142 - 142 6.403745066900 -0.000020860538 0.109974525075 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 6.403745066900 -0.000020860538 0.109974525075 0.1612777588D+00 0.1000000000D+01 Atom O14 Shell 45 S 6 bf 144 - 144 3.255338553662 2.177238523305 -0.534896407499 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 3.255338553662 2.177238523305 -0.534896407499 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 3.255338553662 2.177238523305 -0.534896407499 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O14 Shell 48 D 1 bf 153 - 158 3.255338553662 2.177238523305 -0.534896407499 0.8000000000D+00 0.1000000000D+01 Atom O15 Shell 49 S 6 bf 159 - 159 3.255317653981 -2.177174256753 -0.534886958868 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 3.255317653981 -2.177174256753 -0.534886958868 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 3.255317653981 -2.177174256753 -0.534886958868 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O15 Shell 52 D 1 bf 168 - 173 3.255317653981 -2.177174256753 -0.534886958868 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 53 S 3 bf 174 - 174 0.765293554825 -2.331436315989 -3.421604253572 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 0.765293554825 -2.331436315989 -3.421604253572 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 55 S 3 bf 176 - 176 0.765233204269 2.331529057322 -3.421558900145 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 0.765233204269 2.331529057322 -3.421558900145 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 57 S 3 bf 178 - 178 -1.336010152802 -4.551320226621 0.273265760218 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 -1.336010152802 -4.551320226621 0.273265760218 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 59 S 3 bf 180 - 180 -1.336265030249 4.551328039049 0.273193950624 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 -1.336265030249 4.551328039049 0.273193950624 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 61 S 3 bf 182 - 182 -4.074582192536 2.202122626725 -2.949565783386 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 -4.074582192536 2.202122626725 -2.949565783386 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 63 S 3 bf 184 - 184 -5.483452393564 2.184185382734 0.073232579873 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 -5.483452393564 2.184185382734 0.073232579873 0.1612777588D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -4.074453805149 -2.202366006132 -2.949507201876 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 -4.074453805149 -2.202366006132 -2.949507201876 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -5.483305107987 -2.184415461134 0.073325176454 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 -5.483305107987 -2.184415461134 0.073325176454 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 673.3918182583 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.88D-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) = -500.580886958 A.U. after 12 cycles NFock= 12 Conv=0.55D-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 -- -19.14338 -19.14337 -10.27061 -10.23984 -10.23966 Alpha occ. eigenvalues -- -10.19463 -10.19460 -10.18919 -10.18900 -10.18418 Alpha occ. eigenvalues -- -10.18334 -1.06222 -0.97498 -0.86206 -0.74932 Alpha occ. eigenvalues -- -0.74902 -0.74085 -0.63565 -0.60870 -0.59304 Alpha occ. eigenvalues -- -0.59200 -0.52571 -0.49652 -0.49607 -0.47690 Alpha occ. eigenvalues -- -0.46108 -0.43035 -0.42454 -0.41247 -0.39979 Alpha occ. eigenvalues -- -0.38816 -0.38001 -0.37525 -0.34914 -0.34169 Alpha occ. eigenvalues -- -0.31702 -0.30649 -0.30444 -0.26329 -0.25403 Alpha occ. eigenvalues -- -0.23231 Alpha virt. eigenvalues -- 0.01466 0.07640 0.09035 0.11845 0.12090 Alpha virt. eigenvalues -- 0.13802 0.13863 0.14088 0.15923 0.16033 Alpha virt. eigenvalues -- 0.16435 0.18111 0.18346 0.19329 0.20300 Alpha virt. eigenvalues -- 0.20974 0.22029 0.22513 0.23263 0.23915 Alpha virt. eigenvalues -- 0.25367 0.28710 0.30580 0.34319 0.40799 Alpha virt. eigenvalues -- 0.41239 0.48273 0.50691 0.52661 0.53343 Alpha virt. eigenvalues -- 0.53519 0.56050 0.56511 0.58066 0.59863 Alpha virt. eigenvalues -- 0.60459 0.61548 0.63632 0.64232 0.65559 Alpha virt. eigenvalues -- 0.68559 0.68662 0.70675 0.73102 0.74871 Alpha virt. eigenvalues -- 0.79250 0.80419 0.81912 0.82140 0.84075 Alpha virt. eigenvalues -- 0.84228 0.85030 0.85275 0.85971 0.86769 Alpha virt. eigenvalues -- 0.88538 0.89104 0.90076 0.91517 0.93340 Alpha virt. eigenvalues -- 0.94732 0.95285 0.97220 0.98323 1.01668 Alpha virt. eigenvalues -- 1.06263 1.10884 1.11576 1.14435 1.17301 Alpha virt. eigenvalues -- 1.19063 1.21363 1.26272 1.28305 1.30344 Alpha virt. eigenvalues -- 1.39410 1.39421 1.47820 1.48995 1.50920 Alpha virt. eigenvalues -- 1.58524 1.62196 1.64343 1.68477 1.70448 Alpha virt. eigenvalues -- 1.70814 1.71071 1.74898 1.75286 1.76027 Alpha virt. eigenvalues -- 1.80424 1.82711 1.83032 1.86331 1.86747 Alpha virt. eigenvalues -- 1.92179 1.95442 1.96252 1.96580 1.98460 Alpha virt. eigenvalues -- 2.02643 2.03319 2.05961 2.06106 2.10108 Alpha virt. eigenvalues -- 2.10349 2.13534 2.20951 2.21993 2.22761 Alpha virt. eigenvalues -- 2.24035 2.27065 2.29004 2.30060 2.36058 Alpha virt. eigenvalues -- 2.39365 2.40480 2.43588 2.43871 2.46796 Alpha virt. eigenvalues -- 2.47785 2.54219 2.59415 2.61438 2.65740 Alpha virt. eigenvalues -- 2.66298 2.69374 2.69573 2.70088 2.74810 Alpha virt. eigenvalues -- 2.77594 2.84216 2.86884 2.89208 2.92702 Alpha virt. eigenvalues -- 2.97418 3.13485 4.00073 4.17335 4.18048 Alpha virt. eigenvalues -- 4.26861 4.30014 4.42953 4.43181 4.56432 Alpha virt. eigenvalues -- 4.56631 4.71899 4.98236 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14338 -19.14337 -10.27061 -10.23984 -10.23966 1 1 C 1S 0.00001 0.00001 0.00005 0.00135 -0.00132 2 2S 0.00007 0.00006 0.00020 -0.00024 0.00047 3 2PX 0.00006 0.00004 -0.00003 -0.00007 -0.00021 4 2PY -0.00002 0.00000 -0.00003 0.00004 -0.00002 5 2PZ 0.00002 0.00001 0.00000 -0.00001 0.00030 6 3S 0.00013 -0.00006 -0.00135 0.00346 -0.00606 7 3PX -0.00027 -0.00029 -0.00021 0.00182 -0.00275 8 3PY 0.00005 0.00015 0.00074 -0.00049 0.00162 9 3PZ -0.00012 -0.00023 -0.00046 -0.00055 0.00019 10 4XX 0.00002 -0.00001 0.00001 -0.00021 0.00012 11 4YY 0.00003 0.00001 0.00002 -0.00013 0.00021 12 4ZZ 0.00002 0.00002 0.00004 -0.00025 0.00026 13 4XY 0.00002 0.00002 0.00003 -0.00002 0.00008 14 4XZ 0.00002 0.00000 -0.00003 0.00006 -0.00006 15 4YZ 0.00000 0.00001 0.00003 -0.00003 0.00002 16 2 C 1S 0.00003 0.00002 -0.00001 -0.00007 0.00007 17 2S 0.00012 0.00008 -0.00005 -0.00016 0.00019 18 2PX 0.00003 0.00002 0.00001 -0.00011 0.00014 19 2PY 0.00000 -0.00002 0.00002 0.00002 0.00004 20 2PZ -0.00002 -0.00001 0.00004 0.00008 -0.00002 21 3S -0.00073 -0.00036 0.00020 0.00045 -0.00042 22 3PX -0.00047 -0.00018 0.00024 0.00041 -0.00082 23 3PY 0.00007 -0.00009 -0.00011 0.00009 -0.00040 24 3PZ 0.00012 0.00000 -0.00002 -0.00040 0.00080 25 4XX 0.00001 0.00001 0.00003 0.00001 0.00000 26 4YY 0.00004 0.00003 -0.00002 -0.00005 0.00008 27 4ZZ 0.00004 0.00004 -0.00001 -0.00005 0.00008 28 4XY 0.00000 -0.00002 -0.00001 0.00002 0.00003 29 4XZ -0.00001 0.00000 0.00002 -0.00004 0.00005 30 4YZ 0.00000 0.00000 -0.00001 0.00002 -0.00005 31 3 C 1S -0.00002 0.00003 -0.00001 -0.00007 -0.00007 32 2S -0.00009 0.00011 -0.00005 -0.00016 -0.00019 33 2PX -0.00003 0.00003 0.00001 -0.00010 -0.00014 34 2PY 0.00001 0.00002 -0.00002 -0.00002 0.00004 35 2PZ 0.00002 -0.00001 0.00004 0.00008 0.00002 36 3S 0.00057 -0.00059 0.00020 0.00045 0.00043 37 3PX 0.00038 -0.00033 0.00024 0.00040 0.00083 38 3PY 0.00009 0.00006 0.00011 -0.00009 -0.00040 39 3PZ -0.00011 0.00004 -0.00002 -0.00039 -0.00080 40 4XX -0.00001 0.00002 0.00003 0.00001 0.00000 41 4YY -0.00002 0.00004 -0.00002 -0.00005 -0.00008 42 4ZZ -0.00003 0.00005 -0.00001 -0.00005 -0.00008 43 4XY 0.00000 0.00002 0.00001 -0.00002 0.00003 44 4XZ 0.00001 -0.00001 0.00002 -0.00004 -0.00005 45 4YZ 0.00000 0.00000 0.00001 -0.00002 -0.00005 46 4 C 1S -0.00001 0.00001 0.00005 0.00133 0.00133 47 2S -0.00005 0.00008 0.00020 -0.00023 -0.00047 48 2PX -0.00004 0.00006 -0.00003 -0.00007 0.00021 49 2PY -0.00002 0.00001 0.00003 -0.00004 -0.00002 50 2PZ -0.00001 0.00001 0.00000 -0.00001 -0.00030 51 3S -0.00014 -0.00001 -0.00135 0.00340 0.00609 52 3PX 0.00016 -0.00036 -0.00021 0.00180 0.00277 53 3PY 0.00000 -0.00016 -0.00074 0.00048 0.00163 54 3PZ 0.00004 -0.00026 -0.00046 -0.00055 -0.00020 55 4XX -0.00002 -0.00001 0.00001 -0.00021 -0.00012 56 4YY -0.00003 0.00002 0.00002 -0.00012 -0.00021 57 4ZZ -0.00001 0.00002 0.00004 -0.00025 -0.00026 58 4XY 0.00001 -0.00003 -0.00003 0.00002 0.00008 59 4XZ -0.00002 0.00001 -0.00003 0.00006 0.00006 60 4YZ -0.00001 0.00000 -0.00003 0.00003 0.00002 61 5 C 1S -0.00001 -0.00001 -0.00006 -0.00012 -0.00021 62 2S -0.00002 -0.00006 -0.00013 -0.00027 -0.00058 63 2PX -0.00003 0.00002 -0.00006 -0.00001 0.00004 64 2PY 0.00000 -0.00004 -0.00004 -0.00007 0.00006 65 2PZ 0.00002 0.00000 0.00002 0.00016 0.00024 66 3S 0.00021 0.00021 0.00100 -0.00006 0.00293 67 3PX 0.00004 0.00002 0.00004 -0.00002 0.00005 68 3PY 0.00008 0.00006 -0.00010 0.00042 0.00226 69 3PZ -0.00007 -0.00018 -0.00053 -0.00038 -0.00102 70 4XX -0.00005 0.00000 -0.00011 -0.00009 -0.00016 71 4YY -0.00004 0.00001 -0.00005 -0.00008 -0.00020 72 4ZZ -0.00003 0.00000 -0.00002 -0.00008 -0.00015 73 4XY 0.00002 -0.00001 -0.00001 0.00006 0.00009 74 4XZ 0.00001 -0.00002 0.00001 -0.00008 -0.00011 75 4YZ 0.00000 0.00001 0.00003 0.00003 -0.00008 76 6 C 1S 0.00001 -0.00001 -0.00006 -0.00012 0.00021 77 2S 0.00000 -0.00006 -0.00013 -0.00027 0.00057 78 2PX 0.00004 0.00001 -0.00006 -0.00001 -0.00004 79 2PY 0.00001 0.00004 0.00004 0.00007 0.00006 80 2PZ -0.00002 0.00001 0.00002 0.00016 -0.00024 81 3S -0.00013 0.00026 0.00100 -0.00003 -0.00293 82 3PX -0.00003 0.00003 0.00004 -0.00002 -0.00005 83 3PY 0.00006 -0.00008 0.00010 -0.00044 0.00225 84 3PZ 0.00001 -0.00020 -0.00053 -0.00039 0.00102 85 4XX 0.00004 -0.00002 -0.00011 -0.00009 0.00016 86 4YY 0.00004 0.00000 -0.00005 -0.00009 0.00020 87 4ZZ 0.00003 -0.00001 -0.00002 -0.00008 0.00015 88 4XY 0.00002 0.00000 0.00001 -0.00007 0.00009 89 4XZ -0.00001 -0.00002 0.00001 -0.00008 0.00011 90 4YZ 0.00000 -0.00001 -0.00003 -0.00003 -0.00008 91 7 H 1S 0.00001 0.00000 0.00001 0.00009 0.00009 92 2S 0.00001 0.00009 0.00000 0.00027 0.00062 93 8 H 1S 0.00000 0.00001 0.00001 0.00009 -0.00009 94 2S 0.00002 0.00008 0.00000 0.00027 -0.00062 95 9 C 1S 0.00000 0.00003 0.99307 0.00008 0.00000 96 2S 0.00006 0.00033 0.04861 -0.00070 0.00000 97 2PX -0.00003 -0.00017 -0.00070 0.00006 0.00000 98 2PY 0.00040 -0.00007 0.00000 0.00000 0.00018 99 2PZ -0.00004 -0.00021 -0.00055 -0.00008 0.00000 100 3S -0.00050 -0.00290 -0.01441 0.00287 0.00001 101 3PX 0.00010 0.00056 0.00115 -0.00176 -0.00001 102 3PY -0.00109 0.00019 0.00000 0.00000 0.00002 103 3PZ 0.00013 0.00078 0.00023 -0.00023 0.00000 104 4XX 0.00002 0.00012 -0.00870 0.00004 0.00000 105 4YY 0.00007 0.00040 -0.00876 -0.00007 0.00000 106 4ZZ 0.00002 0.00013 -0.00873 -0.00012 0.00000 107 4XY -0.00014 0.00002 0.00000 0.00000 -0.00001 108 4XZ 0.00002 0.00009 -0.00003 0.00019 0.00000 109 4YZ -0.00018 0.00003 0.00000 0.00000 0.00002 110 10 C 1S -0.00001 0.00000 -0.00021 0.69901 0.70580 111 2S -0.00006 0.00015 -0.00042 0.03489 0.03660 112 2PX -0.00020 0.00023 -0.00001 0.00037 0.00025 113 2PY 0.00007 -0.00011 -0.00015 0.00010 -0.00003 114 2PZ -0.00009 0.00008 -0.00003 0.00038 0.00046 115 3S 0.00133 -0.00136 0.00127 -0.01052 -0.02562 116 3PX 0.00118 -0.00093 0.00063 0.00022 0.00000 117 3PY -0.00020 0.00042 0.00049 0.00075 -0.00484 118 3PZ 0.00038 -0.00012 0.00088 -0.00157 -0.00471 119 4XX -0.00017 0.00017 0.00008 -0.00611 -0.00588 120 4YY -0.00009 0.00003 -0.00008 -0.00636 -0.00580 121 4ZZ -0.00004 0.00003 -0.00008 -0.00604 -0.00572 122 4XY 0.00005 -0.00008 0.00004 -0.00005 0.00001 123 4XZ -0.00005 0.00006 0.00013 0.00006 0.00004 124 4YZ 0.00002 -0.00005 0.00001 0.00012 -0.00001 125 11 C 1S 0.00001 -0.00001 -0.00021 0.70544 -0.69937 126 2S 0.00011 0.00012 -0.00042 0.03523 -0.03628 127 2PX 0.00027 0.00015 -0.00001 0.00037 -0.00025 128 2PY 0.00011 0.00008 0.00015 -0.00010 -0.00003 129 2PZ 0.00011 0.00005 -0.00003 0.00039 -0.00046 130 3S -0.00171 -0.00084 0.00126 -0.01076 0.02552 131 3PX -0.00142 -0.00048 0.00063 0.00022 0.00001 132 3PY -0.00033 -0.00033 -0.00049 -0.00070 -0.00485 133 3PZ -0.00040 0.00001 0.00088 -0.00161 0.00469 134 4XX 0.00022 0.00010 0.00008 -0.00616 0.00582 135 4YY 0.00010 0.00000 -0.00008 -0.00642 0.00574 136 4ZZ 0.00005 0.00002 -0.00008 -0.00610 0.00566 137 4XY 0.00007 0.00006 -0.00004 0.00005 0.00001 138 4XZ 0.00007 0.00004 0.00013 0.00006 -0.00004 139 4YZ 0.00003 0.00004 -0.00001 -0.00012 -0.00001 140 12 H 1S 0.00003 0.00015 -0.00003 -0.00020 0.00000 141 2S -0.00001 -0.00004 0.00288 -0.00057 0.00000 142 13 H 1S 0.00003 0.00018 -0.00020 0.00000 0.00000 143 2S 0.00002 0.00011 0.00232 0.00038 0.00000 144 14 O 1S 0.81055 0.57314 -0.00010 -0.00007 0.00018 145 2S 0.02096 0.01488 -0.00015 -0.00012 0.00066 146 2PX -0.00028 -0.00020 -0.00009 0.00008 -0.00006 147 2PY -0.00065 -0.00044 0.00002 0.00000 -0.00002 148 2PZ 0.00009 0.00008 -0.00005 0.00006 0.00001 149 3S 0.01073 0.00756 0.00201 0.00125 -0.00548 150 3PX -0.00039 -0.00012 0.00064 -0.00061 0.00151 151 3PY -0.00028 -0.00036 -0.00003 0.00034 0.00063 152 3PZ -0.00009 -0.00005 0.00033 -0.00035 0.00000 153 4XX -0.00672 -0.00473 -0.00025 -0.00036 0.00055 154 4YY -0.00672 -0.00482 -0.00052 -0.00004 0.00048 155 4ZZ -0.00670 -0.00473 -0.00010 -0.00017 0.00041 156 4XY 0.00001 -0.00001 0.00015 -0.00008 0.00009 157 4XZ -0.00001 -0.00004 -0.00016 -0.00020 0.00026 158 4YZ 0.00003 0.00001 0.00023 0.00000 0.00009 159 15 O 1S -0.57313 0.81055 -0.00010 -0.00006 -0.00018 160 2S -0.01481 0.02101 -0.00015 -0.00012 -0.00066 161 2PX 0.00020 -0.00028 -0.00009 0.00008 0.00006 162 2PY -0.00047 0.00063 -0.00002 0.00000 -0.00002 163 2PZ -0.00006 0.00010 -0.00005 0.00006 -0.00001 164 3S -0.00760 0.01071 0.00201 0.00120 0.00549 165 3PX 0.00032 -0.00024 0.00064 -0.00060 -0.00151 166 3PY -0.00014 0.00043 0.00003 -0.00034 0.00063 167 3PZ 0.00007 -0.00008 0.00033 -0.00035 -0.00001 168 4XX 0.00476 -0.00670 -0.00025 -0.00036 -0.00056 169 4YY 0.00473 -0.00678 -0.00052 -0.00004 -0.00048 170 4ZZ 0.00474 -0.00669 -0.00010 -0.00017 -0.00041 171 4XY 0.00001 0.00000 -0.00015 0.00008 0.00009 172 4XZ 0.00000 -0.00004 -0.00016 -0.00020 -0.00026 173 4YZ 0.00003 -0.00002 -0.00023 0.00000 0.00009 174 16 H 1S -0.00006 0.00009 0.00005 -0.00020 0.00013 175 2S 0.00002 0.00010 0.00024 0.00150 0.00098 176 17 H 1S 0.00009 0.00007 0.00005 -0.00019 -0.00013 177 2S 0.00001 0.00010 0.00024 0.00151 -0.00097 178 18 H 1S -0.00001 0.00001 0.00001 -0.00017 -0.00015 179 2S 0.00002 -0.00006 -0.00021 0.00004 0.00002 180 19 H 1S 0.00001 0.00001 0.00001 -0.00017 0.00015 181 2S -0.00004 -0.00005 -0.00021 0.00005 -0.00002 182 20 H 1S 0.00006 0.00003 -0.00003 -0.00005 0.00010 183 2S 0.00004 0.00003 0.00000 -0.00036 0.00049 184 21 H 1S -0.00001 0.00001 0.00002 0.00000 -0.00003 185 2S -0.00014 -0.00004 0.00009 0.00041 -0.00059 186 22 H 1S -0.00005 0.00005 -0.00003 -0.00005 -0.00010 187 2S -0.00003 0.00004 0.00000 -0.00036 -0.00049 188 23 H 1S 0.00001 0.00001 0.00002 0.00000 0.00003 189 2S 0.00012 -0.00008 0.00009 0.00041 0.00060 6 7 8 9 10 O O O O O Eigenvalues -- -10.19463 -10.19460 -10.18919 -10.18900 -10.18418 1 1 C 1S 0.73770 0.66509 -0.01227 0.01202 -0.00836 2 2S 0.03972 0.03350 -0.00074 0.00073 -0.00038 3 2PX -0.00011 -0.00001 0.00008 0.00011 -0.00003 4 2PY -0.00084 -0.00018 0.00002 0.00002 -0.00002 5 2PZ -0.00004 0.00002 0.00001 0.00014 -0.00006 6 3S -0.03088 -0.01325 0.00260 -0.00353 0.00123 7 3PX -0.00066 -0.00025 -0.00121 0.00118 0.00032 8 3PY 0.00989 0.00080 -0.00002 0.00031 -0.00001 9 3PZ 0.00006 -0.00001 -0.00065 0.00058 0.00120 10 4XX -0.00614 -0.00600 -0.00010 0.00008 -0.00001 11 4YY -0.00585 -0.00573 0.00005 0.00003 0.00010 12 4ZZ -0.00602 -0.00595 -0.00005 0.00003 -0.00014 13 4XY 0.00006 0.00002 -0.00004 0.00004 -0.00002 14 4XZ 0.00001 0.00000 -0.00006 0.00008 0.00000 15 4YZ 0.00005 0.00001 -0.00001 0.00001 0.00003 16 2 C 1S 0.01245 0.01147 0.70352 -0.70076 0.00086 17 2S 0.00004 0.00038 0.03533 -0.03592 -0.00030 18 2PX 0.00038 0.00002 0.00016 -0.00019 -0.00003 19 2PY -0.00008 0.00002 -0.00003 0.00008 0.00009 20 2PZ 0.00020 0.00001 0.00004 -0.00003 -0.00016 21 3S 0.01051 0.00266 -0.01003 0.01939 0.00095 22 3PX 0.00370 0.00099 -0.00083 0.00158 0.00043 23 3PY -0.00112 0.00050 -0.00090 -0.00307 -0.00011 24 3PZ 0.00147 0.00045 -0.00031 0.00056 0.00090 25 4XX -0.00017 -0.00029 -0.00639 0.00609 -0.00007 26 4YY -0.00022 -0.00022 -0.00665 0.00594 -0.00013 27 4ZZ -0.00019 -0.00025 -0.00630 0.00601 -0.00007 28 4XY -0.00014 -0.00014 -0.00007 -0.00003 0.00000 29 4XZ -0.00001 -0.00004 -0.00007 0.00007 0.00009 30 4YZ -0.00007 -0.00007 -0.00002 -0.00001 0.00002 31 3 C 1S -0.01121 0.01269 0.70050 0.70377 0.00086 32 2S 0.00000 0.00038 0.03517 0.03607 -0.00030 33 2PX -0.00038 0.00006 0.00016 0.00019 -0.00003 34 2PY -0.00008 -0.00001 0.00003 0.00008 -0.00009 35 2PZ -0.00020 0.00003 0.00004 0.00003 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94 2S 0.33320 95 9 C 1S 1.99201 96 2S 0.71262 97 2PX 0.71768 98 2PY 0.52615 99 2PZ 0.72067 100 3S 0.46064 101 3PX 0.23966 102 3PY 0.11448 103 3PZ 0.23552 104 4XX 0.01267 105 4YY 0.00214 106 4ZZ 0.01380 107 4XY 0.01655 108 4XZ 0.00732 109 4YZ 0.01946 110 10 C 1S 1.99266 111 2S 0.69857 112 2PX 0.59771 113 2PY 0.70489 114 2PZ 0.70610 115 3S 0.49687 116 3PX 0.13699 117 3PY 0.23533 118 3PZ 0.25950 119 4XX 0.00475 120 4YY -0.00008 121 4ZZ 0.00621 122 4XY 0.01014 123 4XZ 0.01424 124 4YZ 0.00823 125 11 C 1S 1.99266 126 2S 0.69857 127 2PX 0.59772 128 2PY 0.70489 129 2PZ 0.70610 130 3S 0.49686 131 3PX 0.13699 132 3PY 0.23533 133 3PZ 0.25949 134 4XX 0.00475 135 4YY -0.00008 136 4ZZ 0.00621 137 4XY 0.01014 138 4XZ 0.01424 139 4YZ 0.00823 140 12 H 1S 0.53952 141 2S 0.32553 142 13 H 1S 0.53925 143 2S 0.31526 144 14 O 1S 1.99239 145 2S 0.89556 146 2PX 0.87867 147 2PY 0.95688 148 2PZ 1.06418 149 3S 1.03004 150 3PX 0.48976 151 3PY 0.57316 152 3PZ 0.63230 153 4XX 0.00533 154 4YY -0.00317 155 4ZZ -0.01073 156 4XY 0.00716 157 4XZ 0.00326 158 4YZ 0.00528 159 15 O 1S 1.99239 160 2S 0.89555 161 2PX 0.87869 162 2PY 0.95689 163 2PZ 1.06418 164 3S 1.03003 165 3PX 0.48976 166 3PY 0.57316 167 3PZ 0.63229 168 4XX 0.00533 169 4YY -0.00317 170 4ZZ -0.01073 171 4XY 0.00716 172 4XZ 0.00326 173 4YZ 0.00529 174 16 H 1S 0.53439 175 2S 0.32833 176 17 H 1S 0.53439 177 2S 0.32833 178 18 H 1S 0.52995 179 2S 0.33853 180 19 H 1S 0.52995 181 2S 0.33854 182 20 H 1S 0.52933 183 2S 0.33567 184 21 H 1S 0.52800 185 2S 0.32797 186 22 H 1S 0.52933 187 2S 0.33567 188 23 H 1S 0.52800 189 2S 0.32799 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.078326 0.324303 -0.043312 0.006091 -0.042516 0.358588 2 C 0.324303 5.119598 0.350666 -0.043309 -0.031490 -0.031773 3 C -0.043312 0.350666 5.119608 0.324309 -0.031771 -0.031490 4 C 0.006091 -0.043309 0.324309 5.078283 0.358597 -0.042516 5 C -0.042516 -0.031490 -0.031771 0.358597 4.947550 0.660073 6 C 0.358588 -0.031773 -0.031490 -0.042516 0.660073 4.947551 7 H 0.005173 -0.000074 0.003128 -0.044147 0.369106 -0.046763 8 H -0.044147 0.003128 -0.000074 0.005173 -0.046763 0.369104 9 C -0.000429 -0.000067 -0.000067 -0.000428 -0.000432 -0.000432 10 C -0.047068 -0.015266 -0.036243 0.340624 -0.026565 -0.027340 11 C 0.340615 -0.036234 -0.015266 -0.047069 -0.027338 -0.026560 12 H 0.002873 -0.000109 -0.000109 0.002873 0.001990 0.001989 13 H -0.000393 0.000013 0.000013 -0.000393 0.000434 0.000434 14 O -0.050821 0.002985 0.000216 0.000026 -0.001082 0.005847 15 O 0.000026 0.000216 0.002986 -0.050832 0.005848 -0.001082 16 H 0.002812 0.000281 0.000326 -0.057031 0.005470 0.000678 17 H -0.057034 0.000327 0.000281 0.002812 0.000678 0.005470 18 H 0.000119 0.005143 -0.035488 0.369030 -0.036210 0.005949 19 H 0.369026 -0.035486 0.005143 0.000119 0.005949 -0.036208 20 H -0.035465 0.360640 -0.033267 0.001162 0.000990 0.005333 21 H -0.025620 0.365778 -0.031498 0.001584 0.002185 -0.004831 22 H 0.001162 -0.033266 0.360641 -0.035465 0.005333 0.000990 23 H 0.001585 -0.031500 0.365773 -0.025620 -0.004830 0.002185 7 8 9 10 11 12 1 C 0.005173 -0.044147 -0.000429 -0.047068 0.340615 0.002873 2 C -0.000074 0.003128 -0.000067 -0.015266 -0.036234 -0.000109 3 C 0.003128 -0.000074 -0.000067 -0.036243 -0.015266 -0.000109 4 C -0.044147 0.005173 -0.000428 0.340624 -0.047069 0.002873 5 C 0.369106 -0.046763 -0.000432 -0.026565 -0.027338 0.001990 6 C -0.046763 0.369104 -0.000432 -0.027340 -0.026560 0.001989 7 H 0.589127 -0.006059 -0.000156 0.002319 0.000099 0.000417 8 H -0.006059 0.589129 -0.000156 0.000099 0.002318 0.000417 9 C -0.000156 -0.000156 4.664872 -0.054738 -0.054737 0.353342 10 C 0.002319 0.000099 -0.054738 4.900692 0.324458 0.000786 11 C 0.000099 0.002318 -0.054737 0.324458 4.900653 0.000784 12 H 0.000417 0.000417 0.353342 0.000786 0.000784 0.656791 13 H -0.000003 -0.000003 0.363677 0.003496 0.003496 -0.058047 14 O -0.000030 0.000197 0.254587 -0.036097 0.239106 -0.049102 15 O 0.000197 -0.000030 0.254592 0.239098 -0.036095 -0.049106 16 H -0.000168 0.000017 0.006332 0.365943 -0.032271 -0.000474 17 H 0.000017 -0.000168 0.006332 -0.032272 0.365947 -0.000474 18 H -0.005897 -0.000128 -0.000357 -0.035637 0.005009 0.000105 19 H -0.000128 -0.005897 -0.000357 0.005010 -0.035640 0.000105 20 H 0.000019 -0.000189 -0.000004 0.001407 -0.004650 -0.000003 21 H -0.000019 0.000596 0.000002 0.000212 0.003857 0.000002 22 H -0.000189 0.000019 -0.000004 -0.004651 0.001407 -0.000003 23 H 0.000596 -0.000019 0.000002 0.003857 0.000212 0.000002 13 14 15 16 17 18 1 C -0.000393 -0.050821 0.000026 0.002812 -0.057034 0.000119 2 C 0.000013 0.002985 0.000216 0.000281 0.000327 0.005143 3 C 0.000013 0.000216 0.002986 0.000326 0.000281 -0.035488 4 C -0.000393 0.000026 -0.050832 -0.057031 0.002812 0.369030 5 C 0.000434 -0.001082 0.005848 0.005470 0.000678 -0.036210 6 C 0.000434 0.005847 -0.001082 0.000678 0.005470 0.005949 7 H -0.000003 -0.000030 0.000197 -0.000168 0.000017 -0.005897 8 H -0.000003 0.000197 -0.000030 0.000017 -0.000168 -0.000128 9 C 0.363677 0.254587 0.254592 0.006332 0.006332 -0.000357 10 C 0.003496 -0.036097 0.239098 0.365943 -0.032272 -0.035637 11 C 0.003496 0.239106 -0.036095 -0.032271 0.365947 0.005009 12 H -0.058047 -0.049102 -0.049106 -0.000474 -0.000474 0.000105 13 H 0.608320 -0.033401 -0.033403 0.000140 0.000140 -0.000002 14 O -0.033401 8.276411 -0.048517 0.002221 -0.042972 -0.000059 15 O -0.033403 -0.048517 8.276416 -0.042971 0.002221 0.000562 16 H 0.000140 0.002221 -0.042971 0.615786 -0.004909 -0.003873 17 H 0.000140 -0.042972 0.002221 -0.004909 0.615784 -0.000145 18 H -0.000002 -0.000059 0.000562 -0.003873 -0.000145 0.604997 19 H -0.000002 0.000562 -0.000059 -0.000145 -0.003873 0.000002 20 H 0.000000 0.000057 0.000001 -0.000351 0.005104 -0.000145 21 H 0.000000 -0.000063 0.000001 0.000020 -0.000217 -0.000131 22 H 0.000000 0.000001 0.000057 0.005104 -0.000351 -0.001911 23 H 0.000000 0.000001 -0.000063 -0.000217 0.000020 -0.002447 19 20 21 22 23 1 C 0.369026 -0.035465 -0.025620 0.001162 0.001585 2 C -0.035486 0.360640 0.365778 -0.033266 -0.031500 3 C 0.005143 -0.033267 -0.031498 0.360641 0.365773 4 C 0.000119 0.001162 0.001584 -0.035465 -0.025620 5 C 0.005949 0.000990 0.002185 0.005333 -0.004830 6 C -0.036208 0.005333 -0.004831 0.000990 0.002185 7 H -0.000128 0.000019 -0.000019 -0.000189 0.000596 8 H -0.005897 -0.000189 0.000596 0.000019 -0.000019 9 C -0.000357 -0.000004 0.000002 -0.000004 0.000002 10 C 0.005010 0.001407 0.000212 -0.004651 0.003857 11 C -0.035640 -0.004650 0.003857 0.001407 0.000212 12 H 0.000105 -0.000003 0.000002 -0.000003 0.000002 13 H -0.000002 0.000000 0.000000 0.000000 0.000000 14 O 0.000562 0.000057 -0.000063 0.000001 0.000001 15 O -0.000059 0.000001 0.000001 0.000057 -0.000063 16 H -0.000145 -0.000351 0.000020 0.005104 -0.000217 17 H -0.003873 0.005104 -0.000217 -0.000351 0.000020 18 H 0.000002 -0.000145 -0.000131 -0.001911 -0.002447 19 H 0.605003 -0.001911 -0.002447 -0.000145 -0.000131 20 H -0.001911 0.608078 -0.037342 -0.008948 0.004491 21 H -0.002447 -0.037342 0.590330 0.004490 -0.010913 22 H -0.000145 -0.008948 0.004490 0.608073 -0.037340 23 H -0.000131 0.004491 -0.010913 -0.037340 0.590341 Mulliken charges: 1 1 C -0.143895 2 C -0.274504 3 C -0.274508 4 C -0.143874 5 C -0.115207 6 C -0.115197 7 H 0.133436 8 H 0.133435 9 C 0.208625 10 C 0.127875 11 C 0.127898 12 H 0.134951 13 H 0.145483 14 O -0.520074 15 O -0.520063 16 H 0.137281 17 H 0.137283 18 H 0.131514 19 H 0.131511 20 H 0.134995 21 H 0.144023 22 H 0.134997 23 H 0.144016 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.012384 2 C 0.004514 3 C 0.004505 4 C -0.012360 5 C 0.018228 6 C 0.018238 9 C 0.489059 10 C 0.265156 11 C 0.265181 14 O -0.520074 15 O -0.520063 Electronic spatial extent (au): = 1341.6087 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7068 Y= -0.0001 Z= 0.1960 Tot= 1.7180 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.1512 YY= -66.7139 ZZ= -61.9961 XY= -0.0005 XZ= 2.0678 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1975 YY= -1.7602 ZZ= 2.9576 XY= -0.0005 XZ= 2.0678 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.7946 YYY= -0.0004 ZZZ= -1.9813 XYY= -6.9891 XXY= 0.0000 XXZ= 3.5964 XZZ= 5.4065 YZZ= 0.0000 YYZ= 1.8681 XYZ= -0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -888.8756 YYYY= -449.8748 ZZZZ= -349.8762 XXXY= -0.0024 XXXZ= 5.3321 YYYX= -0.0011 YYYZ= -0.0005 ZZZX= -2.1508 ZZZY= -0.0001 XXYY= -251.4314 XXZZ= -221.3354 YYZZ= -127.8362 XXYZ= 0.0004 YYXZ= -1.2604 ZZXY= -0.0010 N-N= 6.733918182583D+02 E-N=-2.512002211647D+03 KE= 4.958019253667D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.143375 29.026991 2 O -19.143371 29.026836 3 O -10.270608 15.889598 4 O -10.239843 15.887616 5 O -10.239664 15.895895 6 O -10.194632 15.894925 7 O -10.194604 15.886140 8 O -10.189193 15.882902 9 O -10.189002 15.889558 10 O -10.184179 15.875336 11 O -10.183344 15.888555 12 O -1.062219 2.255748 13 O -0.974983 2.721632 14 O -0.862057 1.367250 15 O -0.749317 1.502967 16 O -0.749018 1.588129 17 O -0.740848 1.500450 18 O -0.635649 1.702927 19 O -0.608698 1.633287 20 O -0.593039 1.371573 21 O -0.591996 1.504980 22 O -0.525708 0.966516 23 O -0.496516 1.162378 24 O -0.496067 1.535514 25 O -0.476903 1.404383 26 O -0.461082 1.153878 27 O -0.430346 1.516218 28 O -0.424539 1.176413 29 O -0.412466 1.269326 30 O -0.399794 1.305055 31 O -0.388161 1.491304 32 O -0.380012 1.268775 33 O -0.375247 1.496501 34 O -0.349141 1.575760 35 O -0.341687 1.546032 36 O -0.317018 2.237650 37 O -0.306494 1.454088 38 O -0.304438 1.567054 39 O -0.263289 1.625264 40 O -0.254033 2.189514 41 O -0.232314 1.766048 42 V 0.014659 1.386295 43 V 0.076405 0.914702 44 V 0.090346 1.350778 45 V 0.118450 0.915351 46 V 0.120899 1.818279 47 V 0.138023 1.106968 48 V 0.138634 1.078051 49 V 0.140883 1.174263 50 V 0.159233 1.440193 51 V 0.160334 1.268190 52 V 0.164347 1.640062 53 V 0.181107 1.309715 54 V 0.183461 1.195162 55 V 0.193295 1.293718 56 V 0.203000 1.864070 57 V 0.209744 1.606867 58 V 0.220288 1.616184 59 V 0.225133 1.275397 60 V 0.232627 2.130111 61 V 0.239152 1.404399 62 V 0.253667 1.723460 63 V 0.287097 2.018233 64 V 0.305802 2.090755 65 V 0.343187 1.933204 66 V 0.407993 2.412544 67 V 0.412392 1.915827 68 V 0.482730 1.607548 69 V 0.506910 2.122242 70 V 0.526608 1.947156 71 V 0.533426 1.863269 72 V 0.535186 2.535750 73 V 0.560498 2.156089 74 V 0.565113 2.152358 75 V 0.580660 1.930655 76 V 0.598627 2.466557 77 V 0.604595 2.212061 78 V 0.615475 2.524574 79 V 0.636322 2.137200 80 V 0.642316 2.752019 81 V 0.655590 2.567031 82 V 0.685592 2.595662 83 V 0.686621 2.198784 84 V 0.706752 2.310278 85 V 0.731017 2.093331 86 V 0.748709 2.238977 87 V 0.792502 2.422666 88 V 0.804194 2.458838 89 V 0.819121 2.390455 90 V 0.821404 2.793017 91 V 0.840746 2.596790 92 V 0.842279 2.616472 93 V 0.850298 2.702346 94 V 0.852753 2.619248 95 V 0.859709 2.396028 96 V 0.867695 2.727282 97 V 0.885384 2.435747 98 V 0.891045 2.855395 99 V 0.900763 2.620585 100 V 0.915173 2.574310 101 V 0.933397 2.636991 102 V 0.947319 2.710862 103 V 0.952846 2.742730 104 V 0.972200 2.645873 105 V 0.983229 2.472152 106 V 1.016679 2.588690 107 V 1.062634 2.431780 108 V 1.108841 2.953258 109 V 1.115756 2.581860 110 V 1.144352 2.618290 111 V 1.173008 2.460783 112 V 1.190634 2.700532 113 V 1.213630 2.298477 114 V 1.262722 2.376018 115 V 1.283045 2.652742 116 V 1.303437 2.449058 117 V 1.394097 2.986343 118 V 1.394208 2.855622 119 V 1.478195 2.625420 120 V 1.489953 2.640520 121 V 1.509198 2.693300 122 V 1.585242 2.838642 123 V 1.621965 2.816984 124 V 1.643435 2.806011 125 V 1.684766 2.915552 126 V 1.704477 2.921081 127 V 1.708141 3.022892 128 V 1.710707 3.001239 129 V 1.748981 3.081564 130 V 1.752861 3.012252 131 V 1.760270 3.012037 132 V 1.804237 3.119766 133 V 1.827108 3.128665 134 V 1.830320 3.007487 135 V 1.863314 3.133721 136 V 1.867466 3.528877 137 V 1.921786 3.403238 138 V 1.954420 3.383484 139 V 1.962525 3.270835 140 V 1.965800 3.689034 141 V 1.984602 3.644603 142 V 2.026434 3.627132 143 V 2.033195 3.577495 144 V 2.059610 3.697551 145 V 2.061064 3.435157 146 V 2.101082 3.471425 147 V 2.103493 3.448336 148 V 2.135341 3.676607 149 V 2.209510 3.850237 150 V 2.219935 3.608236 151 V 2.227611 3.694674 152 V 2.240348 3.929368 153 V 2.270655 3.666136 154 V 2.290039 3.603273 155 V 2.300601 3.685488 156 V 2.360579 3.795353 157 V 2.393655 3.832221 158 V 2.404802 3.767053 159 V 2.435883 3.868873 160 V 2.438706 3.878778 161 V 2.467964 3.905321 162 V 2.477853 3.933212 163 V 2.542191 4.019713 164 V 2.594149 4.087414 165 V 2.614377 4.250238 166 V 2.657402 4.208635 167 V 2.662976 4.129207 168 V 2.693736 4.168886 169 V 2.695730 4.200017 170 V 2.700879 4.188407 171 V 2.748103 4.371983 172 V 2.775943 4.305857 173 V 2.842157 4.448562 174 V 2.868843 4.656375 175 V 2.892081 4.605537 176 V 2.927021 4.640182 177 V 2.974184 4.520277 178 V 3.134854 5.056732 179 V 4.000731 10.711454 180 V 4.173355 10.585812 181 V 4.180484 10.210076 182 V 4.268615 10.215882 183 V 4.300145 10.339353 184 V 4.429527 10.540513 185 V 4.431805 10.745794 186 V 4.564315 10.571705 187 V 4.566314 10.657483 188 V 4.718989 11.136011 189 V 4.982360 11.915022 Total kinetic energy from orbitals= 4.958019253667D+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 -0.001094269 0.001557133 -0.004356020 2 6 -0.008736049 0.008346220 -0.000710009 3 6 -0.008751214 -0.008348175 -0.000693225 4 6 -0.001106489 -0.001543265 -0.004351417 5 6 0.000459705 0.003010976 -0.006814716 6 6 0.000473502 -0.003009405 -0.006803946 7 1 0.000525641 0.000145803 0.007350802 8 1 0.000527783 -0.000148773 0.007345591 9 6 -0.020137069 0.000007321 -0.023170868 10 6 0.013467765 -0.006385711 0.003746050 11 6 0.013457709 0.006365801 0.003755750 12 1 0.007723168 0.000001299 -0.001497672 13 1 -0.001524206 0.000001414 0.008248554 14 8 0.002049960 -0.012055616 0.005367984 15 8 0.002055284 0.012053145 0.005360198 16 1 -0.006646218 0.005529878 0.005109114 17 1 -0.006644147 -0.005523197 0.005101855 18 1 0.000218584 0.008765594 -0.001312405 19 1 0.000214646 -0.008770969 -0.001309590 20 1 0.001659364 -0.000833258 0.002904015 21 1 0.005070360 -0.001275034 -0.003082655 22 1 0.001659030 0.000832962 0.002901249 23 1 0.005077159 0.001275857 -0.003088638 ------------------------------------------------------------------- Cartesian Forces: Max 0.023170868 RMS 0.006502818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013999432 RMS 0.002963480 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00364 0.00621 0.01207 0.01318 0.01623 Eigenvalues --- 0.01902 0.01918 0.02697 0.03167 0.03626 Eigenvalues --- 0.03986 0.04480 0.04521 0.04908 0.04912 Eigenvalues --- 0.04916 0.05037 0.05515 0.06869 0.07307 Eigenvalues --- 0.07635 0.07751 0.07843 0.07857 0.08367 Eigenvalues --- 0.08526 0.08781 0.09458 0.10153 0.10228 Eigenvalues --- 0.11381 0.11859 0.12318 0.16000 0.16000 Eigenvalues --- 0.16725 0.18436 0.20529 0.23540 0.24173 Eigenvalues --- 0.25534 0.25754 0.27095 0.27430 0.28072 Eigenvalues --- 0.30085 0.32902 0.32903 0.33017 0.33019 Eigenvalues --- 0.33195 0.33196 0.33381 0.33381 0.33789 Eigenvalues --- 0.33878 0.35836 0.36042 0.36216 0.36217 Eigenvalues --- 0.39006 0.39087 0.50957 RFO step: Lambda=-7.60791597D-03 EMin= 3.63875123D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03172535 RMS(Int)= 0.00079156 Iteration 2 RMS(Cart)= 0.00076065 RMS(Int)= 0.00031449 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00031449 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93742 0.00093 0.00000 0.00475 0.00474 2.94216 R2 2.86177 -0.00009 0.00000 -0.00166 -0.00180 2.85997 R3 2.93538 -0.00286 0.00000 -0.01032 -0.01021 2.92517 R4 2.09224 -0.00881 0.00000 -0.02618 -0.02618 2.06606 R5 2.92256 0.00291 0.00000 0.01423 0.01421 2.93677 R6 2.08388 -0.00317 0.00000 -0.00928 -0.00928 2.07460 R7 2.08708 -0.00600 0.00000 -0.01768 -0.01768 2.06940 R8 2.93742 0.00093 0.00000 0.00475 0.00474 2.94216 R9 2.08387 -0.00316 0.00000 -0.00927 -0.00927 2.07460 R10 2.08711 -0.00601 0.00000 -0.01771 -0.01771 2.06940 R11 2.86179 -0.00009 0.00000 -0.00168 -0.00182 2.85997 R12 2.93532 -0.00285 0.00000 -0.01028 -0.01016 2.92516 R13 2.09222 -0.00881 0.00000 -0.02616 -0.02616 2.06606 R14 2.53482 -0.00474 0.00000 -0.01004 -0.01037 2.52445 R15 2.03744 0.00585 0.00000 0.01582 0.01582 2.05325 R16 2.03745 0.00584 0.00000 0.01580 0.01580 2.05325 R17 2.07688 -0.00300 0.00000 -0.00868 -0.00868 2.06820 R18 2.07537 -0.00355 0.00000 -0.01026 -0.01026 2.06510 R19 2.72109 -0.01400 0.00000 -0.03410 -0.03395 2.68714 R20 2.72103 -0.01399 0.00000 -0.03406 -0.03392 2.68712 R21 2.94534 -0.00408 0.00000 -0.01626 -0.01609 2.92926 R22 2.72899 -0.00610 0.00000 -0.01554 -0.01558 2.71341 R23 2.09021 -0.00679 0.00000 -0.02011 -0.02011 2.07010 R24 2.72899 -0.00611 0.00000 -0.01556 -0.01560 2.71339 R25 2.09018 -0.00678 0.00000 -0.02008 -0.02008 2.07010 A1 1.87233 0.00145 0.00000 0.01383 0.01384 1.88616 A2 1.85034 0.00148 0.00000 0.00695 0.00684 1.85718 A3 1.94968 -0.00170 0.00000 -0.01083 -0.01080 1.93888 A4 1.90140 -0.00121 0.00000 0.00078 0.00085 1.90224 A5 1.95862 0.00058 0.00000 0.00288 0.00279 1.96140 A6 1.92724 -0.00052 0.00000 -0.01255 -0.01262 1.91462 A7 1.91811 -0.00160 0.00000 -0.01080 -0.01081 1.90729 A8 1.92604 -0.00037 0.00000 -0.01055 -0.01059 1.91545 A9 1.90655 0.00021 0.00000 0.00167 0.00172 1.90828 A10 1.93432 0.00068 0.00000 0.00217 0.00205 1.93636 A11 1.92457 0.00121 0.00000 0.01302 0.01296 1.93753 A12 1.85322 -0.00006 0.00000 0.00516 0.00512 1.85834 A13 1.91813 -0.00160 0.00000 -0.01082 -0.01083 1.90729 A14 1.93433 0.00068 0.00000 0.00216 0.00204 1.93637 A15 1.92454 0.00121 0.00000 0.01305 0.01299 1.93753 A16 1.92603 -0.00037 0.00000 -0.01055 -0.01059 1.91544 A17 1.90655 0.00021 0.00000 0.00167 0.00173 1.90828 A18 1.85322 -0.00006 0.00000 0.00516 0.00511 1.85834 A19 1.87235 0.00145 0.00000 0.01380 0.01380 1.88615 A20 1.85031 0.00148 0.00000 0.00699 0.00688 1.85719 A21 1.94966 -0.00169 0.00000 -0.01082 -0.01079 1.93887 A22 1.90138 -0.00121 0.00000 0.00080 0.00086 1.90224 A23 1.95860 0.00058 0.00000 0.00289 0.00279 1.96140 A24 1.92730 -0.00052 0.00000 -0.01258 -0.01266 1.91464 A25 2.00107 -0.00009 0.00000 -0.00593 -0.00589 1.99518 A26 2.07700 0.00461 0.00000 0.03022 0.03020 2.10720 A27 2.20511 -0.00452 0.00000 -0.02429 -0.02431 2.18081 A28 2.00108 -0.00009 0.00000 -0.00593 -0.00590 1.99518 A29 2.07701 0.00461 0.00000 0.03022 0.03020 2.10721 A30 2.20510 -0.00452 0.00000 -0.02429 -0.02430 2.18080 A31 2.02515 -0.00736 0.00000 -0.07069 -0.07067 1.95448 A32 1.91524 0.00087 0.00000 0.00910 0.00882 1.92407 A33 1.91525 0.00087 0.00000 0.00912 0.00884 1.92409 A34 1.87261 0.00103 0.00000 0.01714 0.01647 1.88908 A35 1.87261 0.00103 0.00000 0.01716 0.01649 1.88910 A36 1.85503 0.00458 0.00000 0.02629 0.02597 1.88100 A37 1.91427 0.00012 0.00000 -0.00347 -0.00358 1.91069 A38 1.94890 0.00292 0.00000 0.03664 0.03654 1.98544 A39 1.95551 -0.00291 0.00000 -0.03961 -0.04105 1.91445 A40 1.83193 -0.00146 0.00000 0.00238 0.00214 1.83408 A41 1.99422 -0.00024 0.00000 -0.02973 -0.03104 1.96318 A42 1.81341 0.00194 0.00000 0.04141 0.04219 1.85561 A43 1.91423 0.00013 0.00000 -0.00343 -0.00354 1.91069 A44 1.94899 0.00291 0.00000 0.03655 0.03645 1.98544 A45 1.95550 -0.00291 0.00000 -0.03960 -0.04105 1.91445 A46 1.83191 -0.00146 0.00000 0.00242 0.00218 1.83409 A47 1.99420 -0.00024 0.00000 -0.02970 -0.03101 1.96318 A48 1.81344 0.00194 0.00000 0.04138 0.04217 1.85560 A49 1.90022 -0.00073 0.00000 -0.01070 -0.01046 1.88976 A50 1.90022 -0.00074 0.00000 -0.01069 -0.01046 1.88976 D1 -0.95556 -0.00017 0.00000 -0.00505 -0.00510 -0.96066 D2 -3.09396 0.00030 0.00000 0.00649 0.00631 -3.08765 D3 1.15806 0.00045 0.00000 0.00531 0.00518 1.16324 D4 1.07413 -0.00015 0.00000 0.00580 0.00602 1.08015 D5 -1.06427 0.00032 0.00000 0.01734 0.01744 -1.04683 D6 -3.09544 0.00047 0.00000 0.01616 0.01630 -3.07913 D7 -3.10883 -0.00081 0.00000 -0.01121 -0.01108 -3.11991 D8 1.03596 -0.00034 0.00000 0.00033 0.00033 1.03629 D9 -0.99521 -0.00019 0.00000 -0.00085 -0.00080 -0.99601 D10 1.00640 0.00104 0.00000 0.00747 0.00752 1.01392 D11 -2.13519 0.00098 0.00000 0.00960 0.00964 -2.12554 D12 -0.98930 -0.00084 0.00000 -0.00819 -0.00822 -0.99753 D13 2.15230 -0.00090 0.00000 -0.00606 -0.00610 2.14620 D14 -3.12902 0.00028 0.00000 0.00527 0.00534 -3.12367 D15 0.01258 0.00022 0.00000 0.00740 0.00747 0.02005 D16 -1.07154 -0.00100 0.00000 -0.01070 -0.01085 -1.08239 D17 -3.09470 -0.00101 0.00000 -0.03315 -0.03339 -3.12810 D18 1.16232 -0.00346 0.00000 -0.08329 -0.08275 1.07957 D19 0.93842 0.00087 0.00000 0.00929 0.00925 0.94767 D20 -1.08474 0.00086 0.00000 -0.01315 -0.01329 -1.09803 D21 -3.11091 -0.00160 0.00000 -0.06329 -0.06265 3.10963 D22 3.09689 0.00044 0.00000 0.00515 0.00504 3.10193 D23 1.07373 0.00043 0.00000 -0.01730 -0.01750 1.05623 D24 -0.95243 -0.00202 0.00000 -0.06744 -0.06686 -1.01929 D25 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D26 -2.13352 0.00110 0.00000 0.01920 0.01918 -2.11434 D27 2.10274 0.00001 0.00000 0.00345 0.00339 2.10613 D28 2.13349 -0.00110 0.00000 -0.01918 -0.01917 2.11432 D29 -0.00002 0.00000 0.00000 0.00002 0.00002 -0.00001 D30 -2.04695 -0.00109 0.00000 -0.01573 -0.01578 -2.06273 D31 -2.10277 -0.00001 0.00000 -0.00344 -0.00338 -2.10615 D32 2.04691 0.00109 0.00000 0.01575 0.01580 2.06271 D33 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D34 0.95554 0.00017 0.00000 0.00509 0.00514 0.96068 D35 -1.07413 0.00015 0.00000 -0.00578 -0.00600 -1.08014 D36 3.10879 0.00081 0.00000 0.01124 0.01112 3.11991 D37 3.09396 -0.00030 0.00000 -0.00648 -0.00630 3.08766 D38 1.06429 -0.00032 0.00000 -0.01735 -0.01744 1.04685 D39 -1.03596 0.00034 0.00000 -0.00033 -0.00033 -1.03629 D40 -1.15805 -0.00045 0.00000 -0.00530 -0.00517 -1.16322 D41 3.09547 -0.00047 0.00000 -0.01617 -0.01632 3.07915 D42 0.99521 0.00019 0.00000 0.00085 0.00080 0.99601 D43 -1.00627 -0.00104 0.00000 -0.00762 -0.00767 -1.01394 D44 2.13526 -0.00098 0.00000 -0.00966 -0.00970 2.12555 D45 0.98940 0.00083 0.00000 0.00808 0.00810 0.99751 D46 -2.15225 0.00090 0.00000 0.00604 0.00607 -2.14618 D47 3.12916 -0.00029 0.00000 -0.00542 -0.00549 3.12367 D48 -0.01249 -0.00023 0.00000 -0.00746 -0.00753 -0.02002 D49 1.07160 0.00099 0.00000 0.01063 0.01077 1.08238 D50 3.09477 0.00100 0.00000 0.03306 0.03330 3.12807 D51 -1.16233 0.00346 0.00000 0.08329 0.08275 -1.07959 D52 -0.93836 -0.00087 0.00000 -0.00936 -0.00932 -0.94767 D53 1.08481 -0.00086 0.00000 0.01308 0.01321 1.09802 D54 3.11089 0.00160 0.00000 0.06331 0.06266 -3.10964 D55 -3.09684 -0.00044 0.00000 -0.00521 -0.00510 -3.10194 D56 -1.07367 -0.00043 0.00000 0.01722 0.01743 -1.05624 D57 0.95241 0.00203 0.00000 0.06745 0.06688 1.01928 D58 -0.00008 0.00000 0.00000 0.00010 0.00010 0.00001 D59 3.14150 0.00007 0.00000 -0.00221 -0.00213 3.13937 D60 3.14158 -0.00007 0.00000 0.00231 0.00223 -3.13938 D61 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D62 -1.64448 -0.00378 0.00000 -0.04744 -0.04760 -1.69209 D63 2.42437 0.00415 0.00000 0.02323 0.02363 2.44800 D64 0.42532 0.00031 0.00000 -0.01688 -0.01671 0.40861 D65 1.64450 0.00378 0.00000 0.04742 0.04758 1.69208 D66 -2.42435 -0.00415 0.00000 -0.02322 -0.02363 -2.44798 D67 -0.42530 -0.00032 0.00000 0.01687 0.01670 -0.40860 D68 -0.00005 0.00000 0.00000 0.00006 0.00006 0.00001 D69 2.09603 0.00268 0.00000 0.04282 0.04269 2.13872 D70 -2.21224 0.00401 0.00000 0.07953 0.07918 -2.13307 D71 -2.09606 -0.00268 0.00000 -0.04277 -0.04264 -2.13870 D72 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D73 1.97493 0.00133 0.00000 0.03670 0.03648 2.01141 D74 2.21221 -0.00401 0.00000 -0.07948 -0.07913 2.13308 D75 -1.97489 -0.00133 0.00000 -0.03672 -0.03650 -2.01139 D76 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D77 -1.81380 -0.00153 0.00000 -0.03078 -0.03089 -1.84469 D78 0.25905 -0.00073 0.00000 -0.01434 -0.01407 0.24497 D79 2.35839 -0.00077 0.00000 -0.02796 -0.02872 2.32967 D80 1.81375 0.00153 0.00000 0.03081 0.03092 1.84467 D81 -0.25908 0.00073 0.00000 0.01436 0.01409 -0.24499 D82 -2.35839 0.00077 0.00000 0.02794 0.02870 -2.32969 Item Value Threshold Converged? Maximum Force 0.013999 0.000450 NO RMS Force 0.002963 0.000300 NO Maximum Displacement 0.176020 0.001800 NO RMS Displacement 0.031766 0.001200 NO Predicted change in Energy=-4.142921D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.729518 1.291086 0.110279 2 6 0 -2.041596 0.776993 -0.551668 3 6 0 -2.041573 -0.777077 -0.551657 4 6 0 -0.729472 -1.291123 0.110283 5 6 0 -0.622013 -0.667952 1.485270 6 6 0 -0.622028 0.667928 1.485266 7 1 0 -0.554567 -1.290398 2.373285 8 1 0 -0.554617 1.290376 2.373282 9 6 0 2.343407 0.000045 0.290300 10 6 0 0.435212 -0.775048 -0.769067 11 6 0 0.435184 0.775049 -0.769076 12 1 0 2.201243 0.000069 1.375475 13 1 0 3.401310 0.000078 0.016319 14 8 0 1.734544 1.148771 -0.285651 15 8 0 1.734591 -1.148708 -0.285620 16 1 0 0.349877 -1.193949 -1.777657 17 1 0 0.349822 1.193938 -1.777667 18 1 0 -0.708526 -2.383660 0.145620 19 1 0 -0.708598 2.383626 0.145603 20 1 0 -2.119744 1.169438 -1.573977 21 1 0 -2.903228 1.169648 -0.001568 22 1 0 -2.119718 -1.169539 -1.573958 23 1 0 -2.903192 -1.169746 -0.001543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.556924 0.000000 3 C 2.537114 1.554070 0.000000 4 C 2.582209 2.537115 1.556925 0.000000 5 C 2.395828 2.872664 2.485182 1.513433 0.000000 6 C 1.513429 2.485190 2.872664 2.395830 1.335880 7 H 3.437421 3.878236 3.321140 2.269751 1.086535 8 H 2.269752 3.321144 3.878230 3.437423 2.151315 9 C 3.337973 4.532197 4.532202 3.337979 3.266174 10 C 2.529577 2.930985 2.486309 1.547927 2.492235 11 C 1.547931 2.486304 2.930988 2.529577 2.877845 12 H 3.443371 4.724317 4.724328 3.443396 2.903288 13 H 4.328889 5.527335 5.527345 4.328901 4.334884 14 O 2.499723 3.803711 4.247199 3.490160 3.462659 15 O 3.490153 4.247199 3.803722 2.499725 2.986765 16 H 3.302242 3.332687 2.719538 2.176868 3.444988 17 H 2.176868 2.719521 3.332682 3.302235 3.880446 18 H 3.674976 3.500431 2.200981 1.093309 2.178486 19 H 1.093311 2.200986 3.500434 3.674978 3.333817 20 H 2.187292 1.097832 2.200039 3.289977 3.870167 21 H 2.179971 1.095079 2.198815 3.285288 3.285027 22 H 3.289983 2.200038 1.097830 2.187289 3.442903 23 H 3.285278 2.198813 1.095081 2.179976 2.768788 6 7 8 9 10 6 C 0.000000 7 H 2.151318 0.000000 8 H 1.086535 2.580774 0.000000 9 C 3.266162 3.795039 3.795038 0.000000 10 C 2.877838 3.334610 3.888457 2.316082 0.000000 11 C 2.492234 3.888458 3.334618 2.316079 1.550097 12 H 2.903265 3.202409 3.202386 1.094447 2.884221 13 H 4.334868 4.782215 4.782207 1.092806 3.164710 14 O 2.986769 4.273115 3.511443 1.421973 2.371294 15 O 3.462637 3.511424 4.273098 1.421961 1.435873 16 H 3.880445 4.249429 4.921410 3.110664 1.095452 17 H 3.444983 4.921407 4.249433 3.110667 2.213927 18 H 3.333815 2.486245 4.299384 3.875213 2.175413 19 H 2.178488 4.299389 2.486254 3.875194 3.481687 20 H 3.442910 4.907285 4.247952 4.976216 3.310092 21 H 2.768803 4.148248 3.342224 5.383339 3.939046 22 H 3.870169 4.247944 4.907283 4.976230 2.707607 23 H 3.285019 3.342215 4.148228 5.383343 3.448161 11 12 13 14 15 11 C 0.000000 12 H 2.884207 0.000000 13 H 3.164700 1.813137 0.000000 14 O 1.435863 2.072839 2.046654 0.000000 15 O 2.371293 2.072845 2.046663 2.297479 0.000000 16 H 2.213926 3.846489 3.735679 3.103502 2.036089 17 H 1.095450 3.846477 3.735675 2.036076 3.103511 18 H 3.481693 3.957457 4.752860 4.316556 2.771263 19 H 2.175407 3.957410 4.752827 2.771243 4.316539 20 H 2.707594 5.360748 5.863317 4.063957 4.678629 21 H 3.448155 5.414774 6.412131 4.646511 5.192767 22 H 3.310103 5.360768 5.863338 4.678635 4.063982 23 H 3.939046 5.414785 6.412141 5.192767 4.646523 16 17 18 19 20 16 H 0.000000 17 H 2.387887 0.000000 18 H 2.496923 4.197421 0.000000 19 H 4.197421 2.496913 4.767286 0.000000 20 H 3.424341 2.478073 4.192023 2.534274 0.000000 21 H 4.395882 3.706407 4.179040 2.512331 1.756792 22 H 2.478101 3.424346 2.534265 4.192032 2.338977 23 H 3.706430 4.395874 2.512330 4.179036 2.925426 21 22 23 21 H 0.000000 22 H 2.925422 0.000000 23 H 2.339393 1.756792 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 -0.730692 1.291103 0.103763 2 6 0 -2.038963 0.777049 -0.565706 3 6 0 -2.038973 -0.777021 -0.565721 4 6 0 -0.730701 -1.291106 0.103724 5 6 0 -0.631116 -0.667960 1.479316 6 6 0 -0.631102 0.667920 1.479333 7 1 0 -0.568777 -1.290422 2.367692 8 1 0 -0.568771 1.290352 2.367731 9 6 0 2.341123 -0.000008 0.301381 10 6 0 0.439017 -0.775043 -0.768924 11 6 0 0.439023 0.775055 -0.768907 12 1 0 2.192738 0.000002 1.385722 13 1 0 3.400580 0.000006 0.033471 14 8 0 1.735597 1.148741 -0.278033 15 8 0 1.735595 -1.148738 -0.278039 16 1 0 0.359458 -1.193925 -1.777994 17 1 0 0.359455 1.193962 -1.777964 18 1 0 -0.709982 -2.383644 0.139163 19 1 0 -0.709951 2.383642 0.139224 20 1 0 -2.111239 1.169512 -1.588440 21 1 0 -2.903727 1.169713 -0.020550 22 1 0 -2.111263 -1.169465 -1.588459 23 1 0 -2.903741 -1.169680 -0.020563 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0391848 1.1590981 1.0567445 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.1571061887 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.05D-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\endo product min B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.000008 0.003018 0.000010 Ang= -0.35 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.585293993 A.U. after 11 cycles NFock= 11 Conv=0.28D-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 -0.000121341 0.000414396 0.000878862 2 6 -0.000737002 0.001045883 -0.000621766 3 6 -0.000737256 -0.001045467 -0.000621903 4 6 -0.000124928 -0.000412952 0.000883230 5 6 0.000037993 -0.003885766 -0.001278570 6 6 0.000034012 0.003885021 -0.001276130 7 1 0.000091232 0.001081853 0.000859784 8 1 0.000092096 -0.001081593 0.000859161 9 6 -0.007254645 0.000005580 -0.008415654 10 6 0.005349028 -0.002351779 0.001626864 11 6 0.005345021 0.002352635 0.001627100 12 1 0.002038890 -0.000001266 0.002525700 13 1 0.002179848 -0.000001426 0.002027994 14 8 -0.003075933 -0.005465355 0.001049766 15 8 -0.003079956 0.005461798 0.001047232 16 1 -0.001181211 0.000412239 -0.000779741 17 1 -0.001182162 -0.000412605 -0.000780990 18 1 -0.000085474 -0.000380259 -0.000027058 19 1 -0.000086603 0.000379398 -0.000026364 20 1 0.000556617 -0.000227031 0.000033838 21 1 0.000692101 -0.000212793 0.000188160 22 1 0.000556086 0.000226985 0.000032684 23 1 0.000693586 0.000212505 0.000187803 ------------------------------------------------------------------- Cartesian Forces: Max 0.008415654 RMS 0.002242568 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005056961 RMS 0.000915715 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= -4.41D-03 DEPred=-4.14D-03 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 3.12D-01 DXNew= 5.0454D-01 9.3488D-01 Trust test= 1.06D+00 RLast= 3.12D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00366 0.00625 0.01177 0.01313 0.01619 Eigenvalues --- 0.01863 0.01959 0.02898 0.03153 0.03704 Eigenvalues --- 0.04214 0.04485 0.04571 0.04869 0.04893 Eigenvalues --- 0.04934 0.05012 0.05472 0.06583 0.07022 Eigenvalues --- 0.07456 0.07570 0.07730 0.07739 0.08342 Eigenvalues --- 0.08370 0.08823 0.09279 0.09750 0.10088 Eigenvalues --- 0.11665 0.12083 0.12382 0.15457 0.16000 Eigenvalues --- 0.16860 0.18496 0.20633 0.23439 0.24215 Eigenvalues --- 0.25530 0.25746 0.27026 0.27419 0.28049 Eigenvalues --- 0.30101 0.32001 0.32903 0.32977 0.33018 Eigenvalues --- 0.33185 0.33196 0.33360 0.33381 0.33841 Eigenvalues --- 0.34376 0.34769 0.35895 0.36216 0.36248 Eigenvalues --- 0.38949 0.39038 0.51773 RFO step: Lambda=-5.06550227D-04 EMin= 3.65827115D-03 Quartic linear search produced a step of 0.17028. Iteration 1 RMS(Cart)= 0.00720464 RMS(Int)= 0.00008153 Iteration 2 RMS(Cart)= 0.00005014 RMS(Int)= 0.00006311 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006311 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94216 -0.00008 0.00081 -0.00106 -0.00026 2.94190 R2 2.85997 -0.00047 -0.00031 -0.00167 -0.00200 2.85797 R3 2.92517 -0.00014 -0.00174 0.00078 -0.00094 2.92422 R4 2.06606 0.00038 -0.00446 0.00412 -0.00034 2.06572 R5 2.93677 0.00115 0.00242 0.00264 0.00506 2.94183 R6 2.07460 -0.00015 -0.00158 0.00046 -0.00112 2.07348 R7 2.06940 -0.00053 -0.00301 0.00002 -0.00299 2.06641 R8 2.94216 -0.00008 0.00081 -0.00106 -0.00026 2.94191 R9 2.07460 -0.00015 -0.00158 0.00046 -0.00112 2.07348 R10 2.06940 -0.00053 -0.00301 0.00002 -0.00300 2.06640 R11 2.85997 -0.00047 -0.00031 -0.00167 -0.00201 2.85797 R12 2.92516 -0.00014 -0.00173 0.00077 -0.00094 2.92422 R13 2.06606 0.00038 -0.00446 0.00412 -0.00034 2.06572 R14 2.52445 0.00257 -0.00177 0.00621 0.00438 2.52883 R15 2.05325 0.00009 0.00269 -0.00139 0.00131 2.05456 R16 2.05325 0.00009 0.00269 -0.00139 0.00130 2.05456 R17 2.06820 0.00224 -0.00148 0.00867 0.00719 2.07540 R18 2.06510 0.00160 -0.00175 0.00661 0.00486 2.06997 R19 2.68714 -0.00398 -0.00578 -0.00935 -0.01509 2.67205 R20 2.68712 -0.00398 -0.00578 -0.00935 -0.01508 2.67204 R21 2.92926 0.00012 -0.00274 0.00529 0.00256 2.93181 R22 2.71341 -0.00506 -0.00265 -0.01312 -0.01579 2.69762 R23 2.07010 0.00065 -0.00342 0.00444 0.00102 2.07112 R24 2.71339 -0.00505 -0.00266 -0.01311 -0.01578 2.69761 R25 2.07010 0.00065 -0.00342 0.00444 0.00102 2.07112 A1 1.88616 0.00028 0.00236 0.00008 0.00242 1.88859 A2 1.85718 -0.00084 0.00117 -0.00790 -0.00676 1.85043 A3 1.93888 0.00019 -0.00184 0.00173 -0.00010 1.93878 A4 1.90224 -0.00002 0.00014 -0.00145 -0.00129 1.90096 A5 1.96140 -0.00001 0.00047 0.00273 0.00318 1.96459 A6 1.91462 0.00035 -0.00215 0.00410 0.00194 1.91656 A7 1.90729 0.00017 -0.00184 0.00315 0.00130 1.90859 A8 1.91545 -0.00019 -0.00180 -0.00206 -0.00387 1.91157 A9 1.90828 -0.00025 0.00029 -0.00370 -0.00339 1.90489 A10 1.93636 -0.00003 0.00035 -0.00147 -0.00114 1.93523 A11 1.93753 -0.00001 0.00221 -0.00103 0.00117 1.93870 A12 1.85834 0.00031 0.00087 0.00500 0.00586 1.86420 A13 1.90729 0.00017 -0.00184 0.00315 0.00130 1.90859 A14 1.93637 -0.00003 0.00035 -0.00147 -0.00114 1.93523 A15 1.93753 -0.00001 0.00221 -0.00103 0.00118 1.93870 A16 1.91544 -0.00019 -0.00180 -0.00206 -0.00387 1.91158 A17 1.90828 -0.00025 0.00029 -0.00371 -0.00340 1.90488 A18 1.85834 0.00031 0.00087 0.00500 0.00586 1.86420 A19 1.88615 0.00028 0.00235 0.00010 0.00244 1.88859 A20 1.85719 -0.00084 0.00117 -0.00791 -0.00676 1.85043 A21 1.93887 0.00019 -0.00184 0.00174 -0.00010 1.93878 A22 1.90224 -0.00002 0.00015 -0.00145 -0.00129 1.90095 A23 1.96140 -0.00001 0.00048 0.00273 0.00319 1.96459 A24 1.91464 0.00035 -0.00216 0.00410 0.00192 1.91656 A25 1.99518 -0.00003 -0.00100 0.00280 0.00180 1.99697 A26 2.10720 0.00143 0.00514 0.00591 0.01105 2.11825 A27 2.18081 -0.00141 -0.00414 -0.00870 -0.01284 2.16796 A28 1.99518 -0.00003 -0.00100 0.00280 0.00180 1.99697 A29 2.10721 0.00143 0.00514 0.00590 0.01104 2.11825 A30 2.18080 -0.00141 -0.00414 -0.00870 -0.01284 2.16796 A31 1.95448 -0.00240 -0.01203 -0.01940 -0.03141 1.92307 A32 1.92407 0.00046 0.00150 0.00395 0.00536 1.92943 A33 1.92409 0.00046 0.00151 0.00392 0.00534 1.92943 A34 1.88908 0.00062 0.00280 0.00624 0.00886 1.89794 A35 1.88910 0.00062 0.00281 0.00621 0.00884 1.89794 A36 1.88100 0.00033 0.00442 -0.00020 0.00414 1.88514 A37 1.91069 0.00037 -0.00061 0.00247 0.00184 1.91253 A38 1.98544 0.00006 0.00622 -0.00593 0.00029 1.98572 A39 1.91445 -0.00037 -0.00699 0.00028 -0.00699 1.90747 A40 1.83408 -0.00065 0.00037 -0.00264 -0.00234 1.83174 A41 1.96318 -0.00019 -0.00529 -0.00188 -0.00740 1.95578 A42 1.85561 0.00077 0.00718 0.00750 0.01484 1.87044 A43 1.91069 0.00037 -0.00060 0.00247 0.00185 1.91253 A44 1.98544 0.00006 0.00621 -0.00591 0.00029 1.98573 A45 1.91445 -0.00037 -0.00699 0.00028 -0.00699 1.90746 A46 1.83409 -0.00065 0.00037 -0.00266 -0.00234 1.83174 A47 1.96318 -0.00019 -0.00528 -0.00189 -0.00740 1.95578 A48 1.85560 0.00077 0.00718 0.00751 0.01485 1.87045 A49 1.88976 0.00052 -0.00178 0.00359 0.00186 1.89162 A50 1.88976 0.00052 -0.00178 0.00358 0.00185 1.89162 D1 -0.96066 0.00026 -0.00087 0.00554 0.00466 -0.95600 D2 -3.08765 0.00032 0.00108 0.00665 0.00770 -3.07995 D3 1.16324 0.00020 0.00088 0.00392 0.00478 1.16802 D4 1.08015 -0.00005 0.00102 -0.00018 0.00088 1.08104 D5 -1.04683 0.00000 0.00297 0.00094 0.00392 -1.04291 D6 -3.07913 -0.00012 0.00278 -0.00179 0.00101 -3.07812 D7 -3.11991 -0.00004 -0.00189 0.00093 -0.00093 -3.12084 D8 1.03629 0.00001 0.00006 0.00205 0.00211 1.03840 D9 -0.99601 -0.00010 -0.00014 -0.00068 -0.00081 -0.99682 D10 1.01392 -0.00041 0.00128 -0.00593 -0.00465 1.00927 D11 -2.12554 -0.00043 0.00164 -0.00715 -0.00551 -2.13105 D12 -0.99753 0.00044 -0.00140 0.00410 0.00270 -0.99482 D13 2.14620 0.00042 -0.00104 0.00289 0.00184 2.14804 D14 -3.12367 0.00002 0.00091 -0.00189 -0.00096 -3.12464 D15 0.02005 0.00000 0.00127 -0.00311 -0.00182 0.01823 D16 -1.08239 -0.00008 -0.00185 0.00062 -0.00127 -1.08366 D17 -3.12810 0.00046 -0.00569 0.00598 0.00026 -3.12784 D18 1.07957 -0.00031 -0.01409 0.00008 -0.01391 1.06566 D19 0.94767 -0.00020 0.00158 -0.00419 -0.00263 0.94504 D20 -1.09803 0.00033 -0.00226 0.00117 -0.00111 -1.09914 D21 3.10963 -0.00044 -0.01067 -0.00473 -0.01527 3.09436 D22 3.10193 0.00000 0.00086 0.00092 0.00175 3.10368 D23 1.05623 0.00053 -0.00298 0.00628 0.00327 1.05950 D24 -1.01929 -0.00024 -0.01138 0.00038 -0.01090 -1.03019 D25 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D26 -2.11434 0.00015 0.00327 0.00144 0.00471 -2.10963 D27 2.10613 -0.00021 0.00058 -0.00320 -0.00264 2.10350 D28 2.11432 -0.00015 -0.00326 -0.00143 -0.00470 2.10962 D29 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D30 -2.06273 -0.00036 -0.00269 -0.00464 -0.00734 -2.07007 D31 -2.10615 0.00021 -0.00058 0.00321 0.00264 -2.10351 D32 2.06271 0.00036 0.00269 0.00464 0.00734 2.07005 D33 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D34 0.96068 -0.00026 0.00088 -0.00556 -0.00468 0.95600 D35 -1.08014 0.00005 -0.00102 0.00016 -0.00090 -1.08104 D36 3.11991 0.00004 0.00189 -0.00094 0.00093 3.12084 D37 3.08766 -0.00032 -0.00107 -0.00667 -0.00771 3.07995 D38 1.04685 0.00000 -0.00297 -0.00095 -0.00393 1.04292 D39 -1.03629 -0.00001 -0.00006 -0.00204 -0.00210 -1.03839 D40 -1.16322 -0.00020 -0.00088 -0.00395 -0.00480 -1.16802 D41 3.07915 0.00012 -0.00278 0.00178 -0.00102 3.07813 D42 0.99601 0.00010 0.00014 0.00068 0.00081 0.99682 D43 -1.01394 0.00041 -0.00131 0.00600 0.00469 -1.00925 D44 2.12555 0.00043 -0.00165 0.00715 0.00550 2.13105 D45 0.99751 -0.00044 0.00138 -0.00404 -0.00267 0.99484 D46 -2.14618 -0.00042 0.00103 -0.00289 -0.00185 -2.14804 D47 3.12367 -0.00002 -0.00094 0.00194 0.00098 3.12465 D48 -0.02002 0.00000 -0.00128 0.00309 0.00179 -0.01822 D49 1.08238 0.00008 0.00183 -0.00059 0.00128 1.08366 D50 3.12807 -0.00045 0.00567 -0.00594 -0.00023 3.12784 D51 -1.07959 0.00031 0.01409 -0.00007 0.01392 -1.06567 D52 -0.94767 0.00020 -0.00159 0.00421 0.00264 -0.94504 D53 1.09802 -0.00033 0.00225 -0.00114 0.00112 1.09914 D54 -3.10964 0.00044 0.01067 0.00473 0.01528 -3.09436 D55 -3.10194 0.00000 -0.00087 -0.00089 -0.00174 -3.10368 D56 -1.05624 -0.00053 0.00297 -0.00625 -0.00325 -1.05950 D57 1.01928 0.00024 0.01139 -0.00038 0.01090 1.03018 D58 0.00001 0.00000 0.00002 -0.00004 -0.00002 -0.00001 D59 3.13937 0.00003 -0.00036 0.00125 0.00090 3.14026 D60 -3.13938 -0.00003 0.00038 -0.00127 -0.00090 -3.14028 D61 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D62 -1.69209 -0.00108 -0.00811 -0.01015 -0.01832 -1.71041 D63 2.44800 0.00119 0.00402 0.00731 0.01145 2.45945 D64 0.40861 -0.00004 -0.00285 -0.00318 -0.00601 0.40259 D65 1.69208 0.00108 0.00810 0.01017 0.01833 1.71041 D66 -2.44798 -0.00119 -0.00402 -0.00733 -0.01147 -2.45945 D67 -0.40860 0.00004 0.00284 0.00318 0.00600 -0.40259 D68 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 D69 2.13872 -0.00011 0.00727 -0.00730 -0.00005 2.13867 D70 -2.13307 0.00034 0.01348 -0.00085 0.01257 -2.12050 D71 -2.13870 0.00011 -0.00726 0.00727 0.00003 -2.13867 D72 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D73 2.01141 0.00045 0.00621 0.00644 0.01260 2.02402 D74 2.13308 -0.00034 -0.01347 0.00082 -0.01258 2.12050 D75 -2.01139 -0.00045 -0.00622 -0.00646 -0.01262 -2.02401 D76 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 D77 -1.84469 -0.00018 -0.00526 0.00007 -0.00520 -1.84988 D78 0.24497 -0.00013 -0.00240 -0.00197 -0.00432 0.24065 D79 2.32967 -0.00029 -0.00489 -0.00185 -0.00689 2.32278 D80 1.84467 0.00018 0.00527 -0.00006 0.00521 1.84989 D81 -0.24499 0.00013 0.00240 0.00199 0.00433 -0.24065 D82 -2.32969 0.00029 0.00489 0.00188 0.00692 -2.32278 Item Value Threshold Converged? Maximum Force 0.005057 0.000450 NO RMS Force 0.000916 0.000300 NO Maximum Displacement 0.029358 0.001800 NO RMS Displacement 0.007218 0.001200 NO Predicted change in Energy=-3.567270D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.729226 1.294290 0.113637 2 6 0 -2.036958 0.778333 -0.555104 3 6 0 -2.036929 -0.778417 -0.555095 4 6 0 -0.729173 -1.294318 0.113648 5 6 0 -0.622030 -0.669105 1.486564 6 6 0 -0.622065 0.669096 1.486559 7 1 0 -0.553243 -1.280448 2.382994 8 1 0 -0.553311 1.280449 2.382985 9 6 0 2.334438 0.000040 0.280633 10 6 0 0.433594 -0.775721 -0.765880 11 6 0 0.433566 0.775728 -0.765884 12 1 0 2.213496 0.000041 1.372208 13 1 0 3.397917 0.000060 0.018210 14 8 0 1.726586 1.144045 -0.286053 15 8 0 1.726631 -1.143986 -0.286044 16 1 0 0.334341 -1.187321 -1.776784 17 1 0 0.334292 1.187316 -1.776793 18 1 0 -0.709348 -2.386742 0.147553 19 1 0 -0.709442 2.386715 0.147531 20 1 0 -2.104704 1.169399 -1.578044 21 1 0 -2.898508 1.171608 -0.008478 22 1 0 -2.104668 -1.169497 -1.578031 23 1 0 -2.898457 -1.171721 -0.008458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.556788 0.000000 3 C 2.540355 1.556750 0.000000 4 C 2.588607 2.540356 1.556789 0.000000 5 C 2.398194 2.874979 2.486414 1.512372 0.000000 6 C 1.512370 2.486411 2.874975 2.398197 1.338200 7 H 3.436601 3.882320 3.329523 2.276198 1.087226 8 H 2.276198 3.329518 3.882314 3.436603 2.146870 9 C 3.330016 4.518108 4.518106 3.330009 3.262319 10 C 2.531925 2.926284 2.479500 1.547430 2.489821 11 C 1.547433 2.479501 2.926285 2.531922 2.876690 12 H 3.452346 4.731451 4.731449 3.452339 2.915655 13 H 4.326367 5.520169 5.520168 4.326361 4.331723 14 O 2.492657 3.790831 4.234653 3.483694 3.456252 15 O 3.483700 4.234656 3.790833 2.492655 2.980581 16 H 3.295945 3.313511 2.698638 2.171691 3.439859 17 H 2.171691 2.698633 3.313509 3.295942 3.874319 18 H 3.681242 3.503423 2.200657 1.093130 2.179645 19 H 1.093130 2.200656 3.503422 3.681241 3.337467 20 H 2.183878 1.097237 2.201138 3.289955 3.869139 21 H 2.176177 1.093496 2.200842 3.286596 3.287206 22 H 3.289959 2.201137 1.097238 2.183882 3.440981 23 H 3.286591 2.200843 1.093494 2.176173 2.769446 6 7 8 9 10 6 C 0.000000 7 H 2.146871 0.000000 8 H 1.087226 2.560897 0.000000 9 C 3.262331 3.794505 3.794525 0.000000 10 C 2.876698 3.338264 3.888079 2.304387 0.000000 11 C 2.489825 3.888070 3.338270 2.304388 1.551449 12 H 2.915668 3.211882 3.211906 1.098254 2.888127 13 H 4.331734 4.779495 4.779515 1.095379 3.162885 14 O 2.980586 4.266099 3.512876 1.413988 2.363802 15 O 3.456264 3.512864 4.266115 1.413983 1.427518 16 H 3.874325 4.254436 4.917467 3.105346 1.095989 17 H 3.439860 4.917460 4.254440 3.105352 2.210276 18 H 3.337469 2.499090 4.297650 3.870281 2.176250 19 H 2.179644 4.297648 2.499091 3.870289 3.484516 20 H 3.440975 4.909033 4.255455 4.952581 3.299403 21 H 2.769448 4.151143 3.351252 5.370277 3.933021 22 H 3.869140 4.255461 4.909031 4.952586 2.693961 23 H 3.287193 3.351253 4.151126 5.370268 3.439922 11 12 13 14 15 11 C 0.000000 12 H 2.888128 0.000000 13 H 3.162886 1.798934 0.000000 14 O 1.427514 2.072596 2.048078 0.000000 15 O 2.363804 2.072591 2.048074 2.288030 0.000000 16 H 2.210277 3.854504 3.743978 3.097723 2.040258 17 H 1.095991 3.854509 3.743983 2.040260 3.097726 18 H 3.484514 3.967308 4.752177 4.311409 2.768835 19 H 2.176252 3.967318 4.752183 2.768837 4.311414 20 H 2.693955 5.358940 5.847583 4.043348 4.658341 21 H 3.439928 5.423233 6.404546 4.633498 5.179858 22 H 3.299411 5.358943 5.847589 4.658346 4.043357 23 H 3.933018 5.423221 6.404538 5.179850 4.633494 16 17 18 19 20 16 H 0.000000 17 H 2.374637 0.000000 18 H 2.496191 4.191203 0.000000 19 H 4.191205 2.496189 4.773457 0.000000 20 H 3.397435 2.447146 4.191759 2.531051 0.000000 21 H 4.375244 3.684859 4.180744 2.508552 1.758882 22 H 2.447159 3.397440 2.531055 4.191761 2.338897 23 H 3.684861 4.375240 2.508548 4.180739 2.928222 21 22 23 21 H 0.000000 22 H 2.928217 0.000000 23 H 2.343329 1.758881 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 -0.728933 1.294303 0.107159 2 6 0 -2.032746 0.778369 -0.569209 3 6 0 -2.032742 -0.778380 -0.569204 4 6 0 -0.728923 -1.294304 0.107163 5 6 0 -0.629789 -0.669097 1.480683 6 6 0 -0.629802 0.669103 1.480681 7 1 0 -0.566249 -1.280444 2.377498 8 1 0 -0.566274 1.280453 2.377495 9 6 0 2.333682 0.000002 0.292040 10 6 0 0.438969 -0.775725 -0.765558 11 6 0 0.438967 0.775725 -0.765559 12 1 0 2.206368 0.000002 1.382890 13 1 0 3.398676 0.000005 0.035832 14 8 0 1.729169 1.144018 -0.278183 15 8 0 1.729176 -1.144012 -0.278180 16 1 0 0.345615 -1.187320 -1.777025 17 1 0 0.345605 1.187317 -1.777028 18 1 0 -0.709315 -2.386729 0.141180 19 1 0 -0.709329 2.386728 0.141170 20 1 0 -2.094510 1.169440 -1.592526 21 1 0 -2.897467 1.171657 -0.027623 22 1 0 -2.094513 -1.169457 -1.592520 23 1 0 -2.897455 -1.171671 -0.027610 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0388306 1.1641827 1.0614223 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 675.1293451755 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\2\endo product min B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000007 -0.000102 -0.000002 Ang= 0.01 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) = -500.585670774 A.U. after 10 cycles NFock= 10 Conv=0.47D-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 -0.000286280 -0.000623799 0.000755562 2 6 0.000021333 -0.000313254 -0.000029336 3 6 0.000022261 0.000313235 -0.000029600 4 6 -0.000286131 0.000623354 0.000755735 5 6 -0.000154606 -0.001028768 -0.000226526 6 6 -0.000152856 0.001028024 -0.000226571 7 1 0.000026078 0.000409945 -0.000180441 8 1 0.000026405 -0.000409716 -0.000180247 9 6 0.000244604 0.000001643 -0.000765251 10 6 0.001293593 -0.001199955 0.000418025 11 6 0.001291323 0.001200097 0.000417072 12 1 0.000108116 0.000000315 0.000757712 13 1 0.000703488 0.000000180 -0.000118820 14 8 -0.001057173 -0.000991150 -0.000147760 15 8 -0.001059559 0.000989630 -0.000149491 16 1 0.000096992 -0.000152430 -0.000571140 17 1 0.000097491 0.000152213 -0.000570383 18 1 0.000007509 -0.000483133 0.000035791 19 1 0.000007491 0.000483632 0.000035781 20 1 -0.000017141 -0.000057831 -0.000164658 21 1 -0.000457591 -0.000083420 0.000174137 22 1 -0.000016716 0.000057762 -0.000164097 23 1 -0.000458629 0.000083428 0.000174506 ------------------------------------------------------------------- Cartesian Forces: Max 0.001293593 RMS 0.000528173 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000835316 RMS 0.000254627 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= -3.77D-04 DEPred=-3.57D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 8.59D-02 DXNew= 8.4853D-01 2.5761D-01 Trust test= 1.06D+00 RLast= 8.59D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00366 0.00626 0.01163 0.01270 0.01620 Eigenvalues --- 0.01843 0.01963 0.02914 0.03161 0.03711 Eigenvalues --- 0.04252 0.04478 0.04622 0.04842 0.04889 Eigenvalues --- 0.04941 0.05010 0.05487 0.06542 0.06947 Eigenvalues --- 0.07468 0.07569 0.07740 0.07809 0.08302 Eigenvalues --- 0.08389 0.08820 0.09077 0.09866 0.10130 Eigenvalues --- 0.11743 0.12150 0.12375 0.14939 0.16000 Eigenvalues --- 0.16846 0.18518 0.20502 0.23420 0.24223 Eigenvalues --- 0.25540 0.25598 0.27290 0.27651 0.28064 Eigenvalues --- 0.30087 0.32574 0.32903 0.33018 0.33093 Eigenvalues --- 0.33183 0.33196 0.33358 0.33381 0.33841 Eigenvalues --- 0.34079 0.35488 0.35887 0.36216 0.36472 Eigenvalues --- 0.37848 0.39049 0.51521 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.20956901D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.07327 -0.07327 Iteration 1 RMS(Cart)= 0.00571932 RMS(Int)= 0.00002368 Iteration 2 RMS(Cart)= 0.00002808 RMS(Int)= 0.00000528 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000528 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94190 0.00045 -0.00002 0.00166 0.00164 2.94355 R2 2.85797 -0.00049 -0.00015 -0.00169 -0.00184 2.85613 R3 2.92422 0.00083 -0.00007 0.00326 0.00319 2.92741 R4 2.06572 0.00048 -0.00003 0.00126 0.00123 2.06695 R5 2.94183 -0.00027 0.00037 -0.00133 -0.00095 2.94088 R6 2.07348 0.00014 -0.00008 0.00033 0.00025 2.07372 R7 2.06641 0.00042 -0.00022 0.00114 0.00092 2.06733 R8 2.94191 0.00045 -0.00002 0.00166 0.00164 2.94355 R9 2.07348 0.00013 -0.00008 0.00033 0.00024 2.07372 R10 2.06640 0.00042 -0.00022 0.00115 0.00093 2.06733 R11 2.85797 -0.00049 -0.00015 -0.00169 -0.00184 2.85613 R12 2.92422 0.00084 -0.00007 0.00326 0.00320 2.92741 R13 2.06572 0.00048 -0.00002 0.00126 0.00123 2.06695 R14 2.52883 0.00035 0.00032 0.00049 0.00081 2.52964 R15 2.05456 -0.00038 0.00010 -0.00093 -0.00083 2.05373 R16 2.05456 -0.00038 0.00010 -0.00093 -0.00083 2.05372 R17 2.07540 0.00074 0.00053 0.00218 0.00271 2.07810 R18 2.06997 0.00071 0.00036 0.00207 0.00243 2.07239 R19 2.67205 -0.00006 -0.00111 -0.00045 -0.00155 2.67050 R20 2.67204 -0.00006 -0.00110 -0.00044 -0.00154 2.67050 R21 2.93181 0.00064 0.00019 0.00272 0.00291 2.93472 R22 2.69762 -0.00072 -0.00116 -0.00204 -0.00319 2.69442 R23 2.07112 0.00057 0.00007 0.00160 0.00168 2.07280 R24 2.69761 -0.00072 -0.00116 -0.00203 -0.00319 2.69442 R25 2.07112 0.00057 0.00007 0.00160 0.00167 2.07280 A1 1.88859 -0.00017 0.00018 -0.00057 -0.00039 1.88820 A2 1.85043 0.00011 -0.00050 0.00115 0.00065 1.85108 A3 1.93878 0.00006 -0.00001 -0.00021 -0.00021 1.93856 A4 1.90096 0.00010 -0.00009 0.00042 0.00033 1.90129 A5 1.96459 0.00001 0.00023 -0.00036 -0.00013 1.96445 A6 1.91656 -0.00010 0.00014 -0.00033 -0.00019 1.91637 A7 1.90859 0.00005 0.00009 -0.00003 0.00006 1.90865 A8 1.91157 0.00001 -0.00028 0.00045 0.00017 1.91174 A9 1.90489 0.00016 -0.00025 0.00208 0.00183 1.90672 A10 1.93523 -0.00003 -0.00008 -0.00095 -0.00104 1.93419 A11 1.93870 -0.00022 0.00009 -0.00196 -0.00187 1.93683 A12 1.86420 0.00004 0.00043 0.00049 0.00092 1.86512 A13 1.90859 0.00005 0.00009 -0.00003 0.00006 1.90865 A14 1.93523 -0.00003 -0.00008 -0.00095 -0.00103 1.93419 A15 1.93870 -0.00022 0.00009 -0.00196 -0.00187 1.93683 A16 1.91158 0.00001 -0.00028 0.00045 0.00017 1.91174 A17 1.90488 0.00016 -0.00025 0.00208 0.00183 1.90671 A18 1.86420 0.00004 0.00043 0.00049 0.00092 1.86512 A19 1.88859 -0.00017 0.00018 -0.00057 -0.00039 1.88820 A20 1.85043 0.00011 -0.00050 0.00115 0.00065 1.85108 A21 1.93878 0.00006 -0.00001 -0.00021 -0.00021 1.93856 A22 1.90095 0.00010 -0.00009 0.00043 0.00034 1.90129 A23 1.96459 0.00001 0.00023 -0.00036 -0.00013 1.96445 A24 1.91656 -0.00010 0.00014 -0.00033 -0.00019 1.91637 A25 1.99697 0.00007 0.00013 0.00009 0.00023 1.99720 A26 2.11825 0.00021 0.00081 0.00181 0.00262 2.12087 A27 2.16796 -0.00028 -0.00094 -0.00191 -0.00285 2.16512 A28 1.99697 0.00007 0.00013 0.00009 0.00023 1.99720 A29 2.11825 0.00021 0.00081 0.00181 0.00262 2.12087 A30 2.16796 -0.00028 -0.00094 -0.00191 -0.00285 2.16512 A31 1.92307 -0.00013 -0.00230 -0.00162 -0.00392 1.91915 A32 1.92943 0.00011 0.00039 0.00008 0.00048 1.92990 A33 1.92943 0.00011 0.00039 0.00008 0.00048 1.92991 A34 1.89794 0.00027 0.00065 0.00134 0.00198 1.89992 A35 1.89794 0.00027 0.00065 0.00134 0.00199 1.89992 A36 1.88514 -0.00062 0.00030 -0.00116 -0.00088 1.88426 A37 1.91253 -0.00016 0.00013 -0.00097 -0.00083 1.91170 A38 1.98572 0.00044 0.00002 0.00322 0.00324 1.98897 A39 1.90747 0.00001 -0.00051 0.00029 -0.00023 1.90723 A40 1.83174 -0.00026 -0.00017 -0.00081 -0.00099 1.83075 A41 1.95578 0.00007 -0.00054 -0.00084 -0.00138 1.95440 A42 1.87044 -0.00010 0.00109 -0.00092 0.00017 1.87062 A43 1.91253 -0.00016 0.00014 -0.00097 -0.00083 1.91170 A44 1.98573 0.00044 0.00002 0.00321 0.00324 1.98897 A45 1.90746 0.00001 -0.00051 0.00029 -0.00023 1.90723 A46 1.83174 -0.00026 -0.00017 -0.00081 -0.00099 1.83075 A47 1.95578 0.00007 -0.00054 -0.00083 -0.00138 1.95440 A48 1.87045 -0.00010 0.00109 -0.00092 0.00017 1.87062 A49 1.89162 0.00062 0.00014 0.00438 0.00449 1.89611 A50 1.89162 0.00062 0.00014 0.00439 0.00449 1.89611 D1 -0.95600 0.00001 0.00034 -0.00028 0.00006 -0.95594 D2 -3.07995 0.00001 0.00056 0.00063 0.00120 -3.07875 D3 1.16802 -0.00012 0.00035 -0.00140 -0.00105 1.16697 D4 1.08104 0.00010 0.00006 0.00052 0.00059 1.08163 D5 -1.04291 0.00010 0.00029 0.00143 0.00172 -1.04119 D6 -3.07812 -0.00004 0.00007 -0.00060 -0.00053 -3.07865 D7 -3.12084 0.00008 -0.00007 0.00070 0.00064 -3.12020 D8 1.03840 0.00008 0.00015 0.00161 0.00177 1.04017 D9 -0.99682 -0.00006 -0.00006 -0.00042 -0.00048 -0.99730 D10 1.00927 0.00001 -0.00034 0.00039 0.00005 1.00932 D11 -2.13105 0.00002 -0.00040 -0.00091 -0.00132 -2.13236 D12 -0.99482 -0.00008 0.00020 -0.00088 -0.00068 -0.99551 D13 2.14804 -0.00007 0.00013 -0.00218 -0.00205 2.14600 D14 -3.12464 -0.00003 -0.00007 -0.00052 -0.00059 -3.12523 D15 0.01823 -0.00002 -0.00013 -0.00182 -0.00195 0.01628 D16 -1.08366 0.00004 -0.00009 0.00010 0.00000 -1.08366 D17 -3.12784 0.00020 0.00002 -0.00024 -0.00022 -3.12806 D18 1.06566 0.00003 -0.00102 -0.00138 -0.00240 1.06326 D19 0.94504 -0.00005 -0.00019 0.00024 0.00005 0.94509 D20 -1.09914 0.00010 -0.00008 -0.00010 -0.00017 -1.09931 D21 3.09436 -0.00007 -0.00112 -0.00123 -0.00235 3.09201 D22 3.10368 -0.00004 0.00013 -0.00015 -0.00002 3.10366 D23 1.05950 0.00012 0.00024 -0.00049 -0.00024 1.05926 D24 -1.03019 -0.00005 -0.00080 -0.00162 -0.00242 -1.03261 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -2.10963 -0.00002 0.00034 0.00007 0.00042 -2.10922 D27 2.10350 0.00009 -0.00019 0.00133 0.00114 2.10463 D28 2.10962 0.00002 -0.00034 -0.00006 -0.00041 2.10921 D29 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D30 -2.07007 0.00011 -0.00054 0.00127 0.00073 -2.06934 D31 -2.10351 -0.00009 0.00019 -0.00132 -0.00113 -2.10464 D32 2.07005 -0.00011 0.00054 -0.00125 -0.00072 2.06933 D33 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D34 0.95600 -0.00001 -0.00034 0.00028 -0.00006 0.95594 D35 -1.08104 -0.00010 -0.00007 -0.00052 -0.00059 -1.08162 D36 3.12084 -0.00008 0.00007 -0.00070 -0.00064 3.12020 D37 3.07995 -0.00001 -0.00057 -0.00063 -0.00119 3.07876 D38 1.04292 -0.00010 -0.00029 -0.00143 -0.00172 1.04119 D39 -1.03839 -0.00008 -0.00015 -0.00161 -0.00177 -1.04016 D40 -1.16802 0.00012 -0.00035 0.00141 0.00106 -1.16696 D41 3.07813 0.00004 -0.00008 0.00060 0.00053 3.07865 D42 0.99682 0.00006 0.00006 0.00042 0.00048 0.99730 D43 -1.00925 -0.00001 0.00034 -0.00042 -0.00008 -1.00933 D44 2.13105 -0.00002 0.00040 0.00090 0.00131 2.13236 D45 0.99484 0.00008 -0.00020 0.00085 0.00065 0.99550 D46 -2.14804 0.00007 -0.00014 0.00217 0.00204 -2.14600 D47 3.12465 0.00003 0.00007 0.00049 0.00056 3.12522 D48 -0.01822 0.00002 0.00013 0.00181 0.00195 -0.01628 D49 1.08366 -0.00004 0.00009 -0.00010 -0.00001 1.08365 D50 3.12784 -0.00020 -0.00002 0.00024 0.00021 3.12805 D51 -1.06567 -0.00003 0.00102 0.00138 0.00240 -1.06327 D52 -0.94504 0.00005 0.00019 -0.00025 -0.00005 -0.94509 D53 1.09914 -0.00010 0.00008 0.00009 0.00017 1.09931 D54 -3.09436 0.00007 0.00112 0.00124 0.00235 -3.09201 D55 -3.10368 0.00004 -0.00013 0.00014 0.00001 -3.10366 D56 -1.05950 -0.00012 -0.00024 0.00048 0.00024 -1.05926 D57 1.03018 0.00005 0.00080 0.00162 0.00242 1.03260 D58 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D59 3.14026 -0.00001 0.00007 0.00136 0.00143 -3.14149 D60 -3.14028 0.00001 -0.00007 -0.00135 -0.00141 3.14150 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 -1.71041 -0.00008 -0.00134 -0.01232 -0.01366 -1.72406 D63 2.45945 -0.00016 0.00084 -0.01122 -0.01038 2.44907 D64 0.40259 -0.00028 -0.00044 -0.01290 -0.01334 0.38926 D65 1.71041 0.00008 0.00134 0.01231 0.01365 1.72406 D66 -2.45945 0.00016 -0.00084 0.01122 0.01038 -2.44907 D67 -0.40259 0.00028 0.00044 0.01290 0.01334 -0.38926 D68 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 D69 2.13867 0.00029 0.00000 0.00283 0.00283 2.14150 D70 -2.12050 0.00005 0.00092 0.00086 0.00178 -2.11872 D71 -2.13867 -0.00029 0.00000 -0.00283 -0.00283 -2.14150 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 2.02402 -0.00023 0.00092 -0.00197 -0.00105 2.02297 D74 2.12050 -0.00005 -0.00092 -0.00086 -0.00178 2.11872 D75 -2.02401 0.00023 -0.00092 0.00197 0.00105 -2.02297 D76 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D77 -1.84988 0.00005 -0.00038 -0.00738 -0.00776 -1.85765 D78 0.24065 -0.00007 -0.00032 -0.00729 -0.00762 0.23303 D79 2.32278 -0.00017 -0.00051 -0.00910 -0.00962 2.31316 D80 1.84989 -0.00005 0.00038 0.00737 0.00776 1.85765 D81 -0.24065 0.00007 0.00032 0.00729 0.00762 -0.23303 D82 -2.32278 0.00017 0.00051 0.00910 0.00962 -2.31316 Item Value Threshold Converged? Maximum Force 0.000835 0.000450 NO RMS Force 0.000255 0.000300 YES Maximum Displacement 0.045065 0.001800 NO RMS Displacement 0.005719 0.001200 NO Predicted change in Energy=-3.069705D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.731666 1.294412 0.115740 2 6 0 -2.038527 0.778080 -0.556430 3 6 0 -2.038498 -0.778166 -0.556423 4 6 0 -0.731617 -1.294443 0.115752 5 6 0 -0.628205 -0.669323 1.487923 6 6 0 -0.628224 0.669307 1.487917 7 1 0 -0.560433 -1.277857 2.385806 8 1 0 -0.560471 1.277851 2.385795 9 6 0 2.342691 0.000046 0.275554 10 6 0 0.435135 -0.776491 -0.761854 11 6 0 0.435105 0.776497 -0.761862 12 1 0 2.237344 0.000052 1.370182 13 1 0 3.404604 0.000066 0.001677 14 8 0 1.727001 1.143018 -0.282644 15 8 0 1.727046 -1.142956 -0.282632 16 1 0 0.336670 -1.187025 -1.774230 17 1 0 0.336621 1.187017 -1.774242 18 1 0 -0.712420 -2.387514 0.150167 19 1 0 -0.712509 2.387484 0.150146 20 1 0 -2.103486 1.168132 -1.580078 21 1 0 -2.902981 1.169621 -0.012170 22 1 0 -2.103445 -1.168231 -1.580066 23 1 0 -2.902936 -1.169733 -0.012156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557658 0.000000 3 C 2.540707 1.556246 0.000000 4 C 2.588854 2.540707 1.557658 0.000000 5 C 2.397883 2.874607 2.485985 1.511398 0.000000 6 C 1.511398 2.485989 2.874609 2.397883 1.338630 7 H 3.434980 3.881803 3.330327 2.276560 1.086785 8 H 2.276560 3.330331 3.881805 3.434979 2.145285 9 C 3.339550 4.526876 4.526877 3.339552 3.277822 10 C 2.533818 2.928804 2.482149 1.549121 2.490717 11 C 1.549121 2.482148 2.928805 2.533819 2.877943 12 H 3.473328 4.753970 4.753972 3.473333 2.945046 13 H 4.335559 5.526705 5.526707 4.335562 4.349777 14 O 2.495330 3.793064 4.236140 3.484930 3.459260 15 O 3.484928 4.236140 3.793067 2.495332 2.984359 16 H 3.297098 3.314549 2.700304 2.173662 3.441023 17 H 2.173661 2.700300 3.314546 3.297097 3.875384 18 H 3.682137 3.504116 2.201762 1.093782 2.179189 19 H 1.093782 2.201762 3.504116 3.682137 3.337787 20 H 2.184865 1.097367 2.200039 3.289702 3.868504 21 H 2.178657 1.093985 2.199412 3.286760 3.287339 22 H 3.289703 2.200039 1.097367 2.184866 3.440610 23 H 3.286759 2.199412 1.093985 2.178655 2.770388 6 7 8 9 10 6 C 0.000000 7 H 2.145285 0.000000 8 H 1.086784 2.555708 0.000000 9 C 3.277815 3.809767 3.809757 0.000000 10 C 2.877939 3.339204 3.888347 2.306078 0.000000 11 C 2.490716 3.888351 3.339202 2.306077 1.552988 12 H 2.945037 3.239151 3.239137 1.099685 2.897681 13 H 4.349770 4.799862 4.799851 1.096663 3.162874 14 O 2.984355 4.267741 3.517282 1.413169 2.362853 15 O 3.459254 3.517288 4.267732 1.413167 1.425828 16 H 3.875383 4.256635 4.917955 3.104009 1.096877 17 H 3.441021 4.917957 4.256633 3.104010 2.211334 18 H 3.337787 2.500504 4.296047 3.879416 2.178086 19 H 2.179190 4.296048 2.500505 3.879412 3.487057 20 H 3.440613 4.908372 4.256886 4.957447 3.300855 21 H 2.770396 4.150659 3.353998 5.382171 3.936038 22 H 3.868507 4.256882 4.908374 4.957451 2.695796 23 H 3.287340 3.353988 4.150660 5.382171 3.443748 11 12 13 14 15 11 C 0.000000 12 H 2.897678 0.000000 13 H 3.162872 1.798695 0.000000 14 O 1.425826 2.073320 2.049764 0.000000 15 O 2.362852 2.073322 2.049764 2.285974 0.000000 16 H 2.211334 3.861222 3.738349 3.096280 2.039596 17 H 1.096877 3.861222 3.738350 2.039597 3.096281 18 H 3.487058 3.986228 4.761563 4.313091 2.772586 19 H 2.178086 3.986220 4.761557 2.772582 4.313088 20 H 2.695793 5.376918 5.848537 4.044328 4.658054 21 H 3.443749 5.449929 6.415114 4.637952 5.182500 22 H 3.300858 5.376922 5.848542 4.658056 4.044334 23 H 3.936037 5.449930 6.415114 5.182499 4.637953 16 17 18 19 20 16 H 0.000000 17 H 2.374042 0.000000 18 H 2.499013 4.192983 0.000000 19 H 4.192984 2.499012 4.774999 0.000000 20 H 3.396884 2.447892 4.191830 2.532847 0.000000 21 H 4.376525 3.687847 4.180684 2.511515 1.759980 22 H 2.447900 3.396883 2.532846 4.191831 2.336364 23 H 3.687851 4.376522 2.511514 4.180683 2.926280 21 22 23 21 H 0.000000 22 H 2.926279 0.000000 23 H 2.339354 1.759980 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 -0.730984 1.294427 0.107626 2 6 0 -2.033344 0.778126 -0.573250 3 6 0 -2.033347 -0.778119 -0.573252 4 6 0 -0.730988 -1.294427 0.107620 5 6 0 -0.636717 -0.669318 1.480455 6 6 0 -0.636710 0.669312 1.480457 7 1 0 -0.574947 -1.277860 2.378765 8 1 0 -0.574934 1.277848 2.378771 9 6 0 2.342212 -0.000002 0.287932 10 6 0 0.441601 -0.776493 -0.762181 11 6 0 0.441603 0.776495 -0.762179 12 1 0 2.229566 -0.000001 1.381832 13 1 0 3.405928 -0.000001 0.021144 14 8 0 1.730281 1.142986 -0.274353 15 8 0 1.730280 -1.142987 -0.274356 16 1 0 0.349882 -1.187019 -1.775194 17 1 0 0.349881 1.187023 -1.775190 18 1 0 -0.712043 -2.387499 0.142155 19 1 0 -0.712035 2.387499 0.142166 20 1 0 -2.091466 1.168187 -1.597305 21 1 0 -2.901401 1.169681 -0.034765 22 1 0 -2.091473 -1.168177 -1.597309 23 1 0 -2.901403 -1.169673 -0.034766 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0401272 1.1612103 1.0588860 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.8124897651 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.02D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\2\endo product min B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 0.000676 0.000002 Ang= -0.08 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.585701123 A.U. after 10 cycles NFock= 10 Conv=0.35D-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 -0.000092018 0.000003037 0.000340936 2 6 0.000249300 -0.000135558 -0.000057869 3 6 0.000249491 0.000135478 -0.000058290 4 6 -0.000092479 -0.000003287 0.000341039 5 6 0.000129630 -0.000143604 -0.000073963 6 6 0.000128240 0.000143644 -0.000073999 7 1 -0.000002967 0.000024839 -0.000075939 8 1 -0.000003074 -0.000024727 -0.000075891 9 6 0.000242480 0.000000658 0.000263666 10 6 0.000250202 -0.000268817 -0.000239186 11 6 0.000249111 0.000269200 -0.000239590 12 1 -0.000109978 -0.000000255 0.000056646 13 1 -0.000060697 -0.000000149 -0.000268250 14 8 -0.000521662 0.000192409 0.000155575 15 8 -0.000522264 -0.000192897 0.000155688 16 1 0.000014208 -0.000034853 -0.000066766 17 1 0.000014487 0.000034736 -0.000066579 18 1 -0.000005162 -0.000090550 -0.000029041 19 1 -0.000005166 0.000090622 -0.000028997 20 1 -0.000037636 0.000046979 -0.000023794 21 1 -0.000018096 0.000070453 0.000044206 22 1 -0.000037696 -0.000046923 -0.000023790 23 1 -0.000018254 -0.000070435 0.000044186 ------------------------------------------------------------------- Cartesian Forces: Max 0.000522264 RMS 0.000163266 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000387084 RMS 0.000087911 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.03D-05 DEPred=-3.07D-05 R= 9.89D-01 TightC=F SS= 1.41D+00 RLast= 4.13D-02 DXNew= 8.4853D-01 1.2402D-01 Trust test= 9.89D-01 RLast= 4.13D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00366 0.00626 0.01053 0.01164 0.01620 Eigenvalues --- 0.01839 0.01966 0.03037 0.03159 0.03711 Eigenvalues --- 0.04257 0.04479 0.04607 0.04832 0.04886 Eigenvalues --- 0.04944 0.05005 0.05548 0.06534 0.06857 Eigenvalues --- 0.07467 0.07565 0.07737 0.07813 0.08222 Eigenvalues --- 0.08376 0.08838 0.09664 0.10132 0.10208 Eigenvalues --- 0.11744 0.12147 0.12399 0.15061 0.16000 Eigenvalues --- 0.16865 0.18519 0.21717 0.23589 0.24231 Eigenvalues --- 0.25346 0.25541 0.27287 0.28066 0.28754 Eigenvalues --- 0.29824 0.32496 0.32903 0.33018 0.33089 Eigenvalues --- 0.33193 0.33196 0.33348 0.33381 0.33754 Eigenvalues --- 0.33924 0.34906 0.35906 0.36216 0.36245 Eigenvalues --- 0.37234 0.39076 0.51349 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.96593431D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.98304 0.03622 -0.01926 Iteration 1 RMS(Cart)= 0.00124104 RMS(Int)= 0.00000208 Iteration 2 RMS(Cart)= 0.00000248 RMS(Int)= 0.00000077 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94355 -0.00011 -0.00003 -0.00025 -0.00029 2.94326 R2 2.85613 -0.00012 -0.00001 -0.00064 -0.00064 2.85548 R3 2.92741 -0.00010 -0.00007 0.00026 0.00019 2.92760 R4 2.06695 0.00009 -0.00003 0.00035 0.00032 2.06727 R5 2.94088 0.00007 0.00011 -0.00034 -0.00023 2.94065 R6 2.07372 0.00004 -0.00003 0.00015 0.00012 2.07384 R7 2.06733 0.00006 -0.00007 0.00032 0.00024 2.06757 R8 2.94355 -0.00011 -0.00003 -0.00025 -0.00028 2.94326 R9 2.07372 0.00004 -0.00003 0.00015 0.00012 2.07384 R10 2.06733 0.00006 -0.00007 0.00032 0.00024 2.06758 R11 2.85613 -0.00012 -0.00001 -0.00064 -0.00064 2.85548 R12 2.92741 -0.00010 -0.00007 0.00026 0.00019 2.92760 R13 2.06695 0.00009 -0.00003 0.00035 0.00032 2.06727 R14 2.52964 0.00013 0.00007 0.00019 0.00026 2.52991 R15 2.05373 -0.00008 0.00004 -0.00030 -0.00026 2.05347 R16 2.05372 -0.00008 0.00004 -0.00030 -0.00026 2.05347 R17 2.07810 0.00007 0.00009 0.00041 0.00050 2.07861 R18 2.07239 0.00001 0.00005 0.00024 0.00030 2.07269 R19 2.67050 0.00021 -0.00026 0.00042 0.00015 2.67066 R20 2.67050 0.00021 -0.00026 0.00042 0.00016 2.67065 R21 2.93472 0.00026 0.00000 0.00178 0.00178 2.93650 R22 2.69442 -0.00039 -0.00025 -0.00112 -0.00137 2.69305 R23 2.07280 0.00007 -0.00001 0.00037 0.00036 2.07315 R24 2.69442 -0.00039 -0.00025 -0.00112 -0.00137 2.69305 R25 2.07280 0.00007 -0.00001 0.00036 0.00036 2.07315 A1 1.88820 0.00005 0.00005 0.00069 0.00075 1.88895 A2 1.85108 -0.00006 -0.00014 -0.00007 -0.00021 1.85087 A3 1.93856 0.00003 0.00000 -0.00002 -0.00002 1.93855 A4 1.90129 -0.00006 -0.00003 -0.00081 -0.00084 1.90045 A5 1.96445 0.00001 0.00006 0.00027 0.00033 1.96479 A6 1.91637 0.00002 0.00004 -0.00010 -0.00006 1.91632 A7 1.90865 0.00003 0.00002 0.00021 0.00024 1.90889 A8 1.91174 0.00000 -0.00008 0.00023 0.00015 1.91190 A9 1.90672 -0.00006 -0.00010 -0.00030 -0.00040 1.90632 A10 1.93419 0.00003 0.00000 0.00021 0.00021 1.93440 A11 1.93683 0.00000 0.00005 -0.00011 -0.00005 1.93678 A12 1.86512 -0.00001 0.00010 -0.00026 -0.00016 1.86495 A13 1.90865 0.00003 0.00002 0.00021 0.00024 1.90889 A14 1.93419 0.00003 0.00000 0.00021 0.00021 1.93440 A15 1.93683 0.00000 0.00005 -0.00011 -0.00005 1.93678 A16 1.91174 0.00000 -0.00008 0.00023 0.00015 1.91190 A17 1.90671 -0.00006 -0.00010 -0.00030 -0.00039 1.90632 A18 1.86512 -0.00001 0.00010 -0.00026 -0.00016 1.86495 A19 1.88820 0.00005 0.00005 0.00070 0.00075 1.88895 A20 1.85108 -0.00006 -0.00014 -0.00007 -0.00021 1.85087 A21 1.93856 0.00003 0.00000 -0.00002 -0.00002 1.93855 A22 1.90129 -0.00006 -0.00003 -0.00081 -0.00084 1.90045 A23 1.96445 0.00001 0.00006 0.00027 0.00033 1.96479 A24 1.91637 0.00001 0.00004 -0.00010 -0.00006 1.91632 A25 1.99720 0.00003 0.00003 0.00019 0.00023 1.99742 A26 2.12087 -0.00004 0.00017 0.00004 0.00020 2.12108 A27 2.16512 0.00001 -0.00020 -0.00023 -0.00043 2.16469 A28 1.99720 0.00003 0.00003 0.00019 0.00022 1.99742 A29 2.12087 -0.00004 0.00017 0.00004 0.00020 2.12108 A30 2.16512 0.00001 -0.00020 -0.00023 -0.00043 2.16469 A31 1.91915 0.00019 -0.00054 0.00141 0.00088 1.92002 A32 1.92990 -0.00005 0.00010 -0.00013 -0.00003 1.92987 A33 1.92991 -0.00005 0.00009 -0.00013 -0.00004 1.92987 A34 1.89992 -0.00009 0.00014 -0.00086 -0.00073 1.89920 A35 1.89992 -0.00009 0.00014 -0.00086 -0.00073 1.89920 A36 1.88426 0.00010 0.00009 0.00052 0.00061 1.88487 A37 1.91170 0.00000 0.00005 -0.00023 -0.00018 1.91152 A38 1.98897 -0.00023 -0.00005 -0.00201 -0.00206 1.98691 A39 1.90723 0.00009 -0.00013 0.00091 0.00078 1.90801 A40 1.83075 0.00008 -0.00003 0.00006 0.00003 1.83078 A41 1.95440 -0.00002 -0.00012 0.00061 0.00049 1.95490 A42 1.87062 0.00007 0.00028 0.00064 0.00092 1.87154 A43 1.91170 0.00000 0.00005 -0.00023 -0.00018 1.91152 A44 1.98897 -0.00023 -0.00005 -0.00201 -0.00206 1.98690 A45 1.90723 0.00009 -0.00013 0.00091 0.00078 1.90801 A46 1.83075 0.00008 -0.00003 0.00006 0.00003 1.83078 A47 1.95440 -0.00002 -0.00012 0.00061 0.00049 1.95490 A48 1.87062 0.00007 0.00028 0.00064 0.00092 1.87154 A49 1.89611 -0.00012 -0.00004 0.00092 0.00087 1.89698 A50 1.89611 -0.00012 -0.00004 0.00092 0.00087 1.89698 D1 -0.95594 0.00009 0.00009 0.00084 0.00093 -0.95501 D2 -3.07875 0.00003 0.00013 0.00030 0.00043 -3.07833 D3 1.16697 0.00008 0.00011 0.00065 0.00076 1.16773 D4 1.08163 0.00002 0.00001 0.00020 0.00021 1.08184 D5 -1.04119 -0.00004 0.00005 -0.00034 -0.00029 -1.04148 D6 -3.07865 0.00000 0.00003 0.00001 0.00004 -3.07861 D7 -3.12020 0.00002 -0.00003 0.00004 0.00001 -3.12020 D8 1.04017 -0.00004 0.00001 -0.00051 -0.00049 1.03967 D9 -0.99730 0.00000 -0.00001 -0.00015 -0.00016 -0.99746 D10 1.00932 -0.00010 -0.00009 -0.00092 -0.00101 1.00831 D11 -2.13236 -0.00006 -0.00008 -0.00090 -0.00098 -2.13334 D12 -0.99551 -0.00003 0.00006 -0.00078 -0.00072 -0.99623 D13 2.14600 0.00000 0.00007 -0.00076 -0.00069 2.14531 D14 -3.12523 -0.00002 -0.00001 -0.00027 -0.00028 -3.12550 D15 0.01628 0.00002 0.00000 -0.00025 -0.00025 0.01603 D16 -1.08366 0.00001 -0.00002 0.00010 0.00007 -1.08359 D17 -3.12806 0.00005 0.00001 0.00144 0.00145 -3.12661 D18 1.06326 0.00004 -0.00023 0.00130 0.00107 1.06434 D19 0.94509 0.00001 -0.00005 0.00047 0.00042 0.94551 D20 -1.09931 0.00005 -0.00002 0.00182 0.00180 -1.09751 D21 3.09201 0.00004 -0.00025 0.00168 0.00142 3.09343 D22 3.10366 0.00000 0.00003 0.00021 0.00024 3.10390 D23 1.05926 0.00004 0.00007 0.00155 0.00162 1.06088 D24 -1.03261 0.00003 -0.00017 0.00141 0.00125 -1.03136 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -2.10922 -0.00004 0.00008 -0.00056 -0.00048 -2.10969 D27 2.10463 -0.00005 -0.00007 -0.00030 -0.00037 2.10426 D28 2.10921 0.00004 -0.00008 0.00056 0.00048 2.10969 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.06934 -0.00001 -0.00015 0.00026 0.00011 -2.06923 D31 -2.10464 0.00005 0.00007 0.00030 0.00037 -2.10426 D32 2.06933 0.00001 0.00015 -0.00026 -0.00011 2.06923 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 0.95594 -0.00009 -0.00009 -0.00084 -0.00093 0.95501 D35 -1.08162 -0.00002 -0.00001 -0.00020 -0.00021 -1.08183 D36 3.12020 -0.00002 0.00003 -0.00003 -0.00001 3.12020 D37 3.07876 -0.00003 -0.00013 -0.00030 -0.00043 3.07833 D38 1.04119 0.00004 -0.00005 0.00034 0.00029 1.04148 D39 -1.04016 0.00004 -0.00001 0.00051 0.00049 -1.03967 D40 -1.16696 -0.00008 -0.00011 -0.00066 -0.00077 -1.16773 D41 3.07865 0.00000 -0.00003 -0.00002 -0.00004 3.07861 D42 0.99730 0.00000 0.00001 0.00015 0.00016 0.99746 D43 -1.00933 0.00010 0.00009 0.00093 0.00102 -1.00831 D44 2.13236 0.00006 0.00008 0.00090 0.00098 2.13334 D45 0.99550 0.00003 -0.00006 0.00079 0.00073 0.99623 D46 -2.14600 0.00000 -0.00007 0.00076 0.00069 -2.14531 D47 3.12522 0.00002 0.00001 0.00028 0.00029 3.12550 D48 -0.01628 -0.00002 0.00000 0.00025 0.00025 -0.01603 D49 1.08365 -0.00001 0.00002 -0.00009 -0.00007 1.08359 D50 3.12805 -0.00005 -0.00001 -0.00144 -0.00145 3.12661 D51 -1.06327 -0.00004 0.00023 -0.00130 -0.00107 -1.06434 D52 -0.94509 -0.00001 0.00005 -0.00047 -0.00042 -0.94551 D53 1.09931 -0.00005 0.00002 -0.00182 -0.00180 1.09751 D54 -3.09201 -0.00004 0.00025 -0.00167 -0.00142 -3.09343 D55 -3.10366 0.00000 -0.00003 -0.00021 -0.00024 -3.10390 D56 -1.05926 -0.00004 -0.00007 -0.00155 -0.00162 -1.06088 D57 1.03260 -0.00003 0.00017 -0.00141 -0.00124 1.03136 D58 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D59 -3.14149 -0.00004 -0.00001 -0.00003 -0.00004 -3.14153 D60 3.14150 0.00004 0.00001 0.00002 0.00003 3.14153 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 -1.72406 -0.00001 -0.00012 -0.00555 -0.00567 -1.72973 D63 2.44907 -0.00016 0.00040 -0.00666 -0.00627 2.44280 D64 0.38926 -0.00005 0.00011 -0.00545 -0.00534 0.38391 D65 1.72406 0.00001 0.00012 0.00555 0.00567 1.72973 D66 -2.44907 0.00016 -0.00040 0.00666 0.00626 -2.44280 D67 -0.38926 0.00005 -0.00011 0.00545 0.00534 -0.38391 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.14150 -0.00023 -0.00005 -0.00249 -0.00254 2.13896 D70 -2.11872 -0.00010 0.00021 -0.00140 -0.00119 -2.11991 D71 -2.14150 0.00023 0.00005 0.00249 0.00254 -2.13896 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 2.02297 0.00013 0.00026 0.00109 0.00135 2.02432 D74 2.11872 0.00010 -0.00021 0.00140 0.00119 2.11991 D75 -2.02297 -0.00013 -0.00026 -0.00109 -0.00135 -2.02432 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 -1.85765 0.00004 0.00003 -0.00186 -0.00183 -1.85948 D78 0.23303 -0.00004 0.00005 -0.00324 -0.00319 0.22984 D79 2.31316 0.00002 0.00003 -0.00220 -0.00217 2.31099 D80 1.85765 -0.00004 -0.00003 0.00186 0.00183 1.85948 D81 -0.23303 0.00004 -0.00005 0.00324 0.00319 -0.22984 D82 -2.31316 -0.00002 -0.00003 0.00220 0.00217 -2.31099 Item Value Threshold Converged? Maximum Force 0.000387 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.005691 0.001800 NO RMS Displacement 0.001241 0.001200 NO Predicted change in Energy=-4.946335D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.732094 1.294650 0.115632 2 6 0 -2.038521 0.778020 -0.556803 3 6 0 -2.038492 -0.778106 -0.556795 4 6 0 -0.732044 -1.294680 0.115644 5 6 0 -0.627278 -0.669391 1.487260 6 6 0 -0.627304 0.669378 1.487254 7 1 0 -0.558615 -1.277461 2.385224 8 1 0 -0.558664 1.277458 2.385212 9 6 0 2.341850 0.000044 0.276664 10 6 0 0.434923 -0.776962 -0.761990 11 6 0 0.434894 0.776968 -0.761997 12 1 0 2.239729 0.000047 1.371865 13 1 0 3.402854 0.000064 -0.001334 14 8 0 1.724867 1.143338 -0.279652 15 8 0 1.724911 -1.143277 -0.279643 16 1 0 0.337737 -1.188068 -1.774461 17 1 0 0.337693 1.188062 -1.774472 18 1 0 -0.713102 -2.387931 0.149950 19 1 0 -0.713194 2.387902 0.149928 20 1 0 -2.103666 1.168306 -1.580418 21 1 0 -2.903052 1.169552 -0.012401 22 1 0 -2.103624 -1.168406 -1.580405 23 1 0 -2.903008 -1.169665 -0.012388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557507 0.000000 3 C 2.540699 1.556127 0.000000 4 C 2.589330 2.540699 1.557507 0.000000 5 C 2.397876 2.874856 2.486263 1.511057 0.000000 6 C 1.511057 2.486263 2.874856 2.397876 1.338769 7 H 3.434661 3.882093 3.330895 2.276262 1.086647 8 H 2.276262 3.330896 3.882092 3.434661 2.145052 9 C 3.339321 4.526319 4.526319 3.339320 3.275577 10 C 2.534507 2.928822 2.481912 1.549221 2.489773 11 C 1.549221 2.481912 2.928823 2.534507 2.877381 12 H 3.476471 4.756935 4.756935 3.476471 2.946387 13 H 4.334446 5.524701 5.524702 4.334446 4.348108 14 O 2.493150 3.791221 4.234575 3.483762 3.455510 15 O 3.483763 4.234575 3.791222 2.493151 2.979817 16 H 3.298618 3.315840 2.701341 2.174464 3.440800 17 H 2.174465 2.701341 3.315842 3.298618 3.875590 18 H 3.682790 3.504209 2.201745 1.093953 2.179253 19 H 1.093953 2.201745 3.504209 3.682790 3.338095 20 H 2.184893 1.097431 2.200130 3.290027 3.868785 21 H 2.178326 1.094114 2.199364 3.286657 3.287833 22 H 3.290028 2.200130 1.097431 2.184893 3.440811 23 H 3.286656 2.199364 1.094114 2.178326 2.770950 6 7 8 9 10 6 C 0.000000 7 H 2.145052 0.000000 8 H 1.086647 2.554920 0.000000 9 C 3.275578 3.806670 3.806671 0.000000 10 C 2.877381 3.338049 3.887510 2.306276 0.000000 11 C 2.489773 3.887510 3.338049 2.306276 1.553930 12 H 2.946388 3.238774 3.238774 1.099952 2.900759 13 H 4.348109 4.798017 4.798017 1.096819 3.160851 14 O 2.979816 4.263346 3.511980 1.413250 2.363081 15 O 3.455511 3.511981 4.263347 1.413249 1.425101 16 H 3.875590 4.256104 4.917849 3.104060 1.097065 17 H 3.440801 4.917849 4.256104 3.104060 2.212666 18 H 3.338095 2.500692 4.295967 3.879589 2.178260 19 H 2.179253 4.295967 2.500692 3.879590 3.487998 20 H 3.440812 4.908694 4.257366 4.957439 3.301261 21 H 2.770951 4.151249 3.355048 5.381478 3.936099 22 H 3.868785 4.257365 4.908694 4.957440 2.695784 23 H 3.287830 3.355046 4.151246 5.381477 3.443530 11 12 13 14 15 11 C 0.000000 12 H 2.900759 0.000000 13 H 3.160850 1.799593 0.000000 14 O 1.425101 2.073573 2.049433 0.000000 15 O 2.363081 2.073574 2.049433 2.286615 0.000000 16 H 2.212666 3.863750 3.735047 3.097424 2.039789 17 H 1.097065 3.863749 3.735046 2.039789 3.097423 18 H 3.487998 3.989327 4.760934 4.312552 2.770852 19 H 2.178261 3.989328 4.760935 2.770852 4.312553 20 H 2.695783 5.380138 5.846371 4.043548 4.657621 21 H 3.443530 5.452719 6.413445 4.635703 5.180602 22 H 3.301264 5.380139 5.846373 4.657624 4.043550 23 H 3.936100 5.452717 6.413445 5.180602 4.635704 16 17 18 19 20 16 H 0.000000 17 H 2.376129 0.000000 18 H 2.499459 4.194674 0.000000 19 H 4.194674 2.499459 4.775833 0.000000 20 H 3.398618 2.449139 4.192215 2.532770 0.000000 21 H 4.377893 3.688857 4.180661 2.511216 1.760027 22 H 2.449140 3.398621 2.532770 4.192216 2.336712 23 H 3.688858 4.377894 2.511217 4.180659 2.926393 21 22 23 21 H 0.000000 22 H 2.926392 0.000000 23 H 2.339217 1.760027 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 -0.730906 1.294665 0.107936 2 6 0 -2.033615 0.778063 -0.571696 3 6 0 -2.033616 -0.778064 -0.571694 4 6 0 -0.730906 -1.294665 0.107936 5 6 0 -0.633694 -0.669384 1.480112 6 6 0 -0.633694 0.669385 1.480112 7 1 0 -0.569995 -1.277459 2.378438 8 1 0 -0.569996 1.277460 2.378438 9 6 0 2.342078 0.000000 0.285912 10 6 0 0.440894 -0.776965 -0.763246 11 6 0 0.440894 0.776965 -0.763246 12 1 0 2.233919 0.000000 1.380533 13 1 0 3.404599 0.000000 0.013769 14 8 0 1.728194 1.143308 -0.273793 15 8 0 1.728195 -1.143307 -0.273794 16 1 0 0.349285 -1.188065 -1.776240 17 1 0 0.349286 1.188064 -1.776240 18 1 0 -0.712174 -2.387916 0.142341 19 1 0 -0.712175 2.387917 0.142340 20 1 0 -2.093107 1.168355 -1.595653 21 1 0 -2.901128 1.169609 -0.032069 22 1 0 -2.093109 -1.168357 -1.595651 23 1 0 -2.901128 -1.169608 -0.032065 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0401017 1.1622057 1.0594393 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9024563449 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.00D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\2\endo product min B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 -0.000428 -0.000001 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.585707307 A.U. after 7 cycles NFock= 7 Conv=0.86D-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 -0.000076474 0.000025693 0.000000719 2 6 0.000058535 -0.000033724 0.000039699 3 6 0.000058600 0.000033700 0.000039725 4 6 -0.000076559 -0.000025733 0.000000703 5 6 0.000023330 0.000093560 0.000003679 6 6 0.000023472 -0.000093525 0.000003583 7 1 0.000011839 -0.000043796 -0.000011518 8 1 0.000011796 0.000043798 -0.000011525 9 6 0.000413308 0.000000222 0.000183282 10 6 -0.000021310 0.000049541 -0.000165835 11 6 -0.000021692 -0.000049448 -0.000165838 12 1 -0.000072806 -0.000000076 -0.000133715 13 1 -0.000081012 -0.000000030 -0.000077354 14 8 -0.000128439 0.000128048 0.000144851 15 8 -0.000128716 -0.000128211 0.000144796 16 1 0.000001767 0.000042341 0.000021695 17 1 0.000001742 -0.000042334 0.000021693 18 1 0.000004465 0.000022147 -0.000017108 19 1 0.000004489 -0.000022180 -0.000017132 20 1 -0.000009870 0.000025428 0.000014008 21 1 0.000006663 0.000022899 -0.000016181 22 1 -0.000009870 -0.000025438 0.000013982 23 1 0.000006741 -0.000022881 -0.000016210 ------------------------------------------------------------------- Cartesian Forces: Max 0.000413308 RMS 0.000082253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000131951 RMS 0.000032113 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -6.18D-06 DEPred=-4.95D-06 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 1.79D-02 DXNew= 8.4853D-01 5.3811D-02 Trust test= 1.25D+00 RLast= 1.79D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00366 0.00626 0.00730 0.01164 0.01621 Eigenvalues --- 0.01839 0.01963 0.02958 0.03160 0.03710 Eigenvalues --- 0.04255 0.04476 0.04615 0.04852 0.04891 Eigenvalues --- 0.04943 0.05016 0.05469 0.06535 0.06678 Eigenvalues --- 0.07456 0.07566 0.07740 0.07888 0.08383 Eigenvalues --- 0.08478 0.08779 0.09212 0.10140 0.10353 Eigenvalues --- 0.11747 0.12151 0.12552 0.15290 0.16000 Eigenvalues --- 0.16852 0.18523 0.21814 0.23915 0.24229 Eigenvalues --- 0.25541 0.25939 0.27251 0.28067 0.28829 Eigenvalues --- 0.29989 0.32701 0.32903 0.33018 0.33085 Eigenvalues --- 0.33196 0.33200 0.33363 0.33381 0.33870 Eigenvalues --- 0.34496 0.35554 0.35918 0.36216 0.37130 Eigenvalues --- 0.39087 0.39397 0.52152 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-5.25877844D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.39138 -0.35151 -0.06286 0.02299 Iteration 1 RMS(Cart)= 0.00119385 RMS(Int)= 0.00000247 Iteration 2 RMS(Cart)= 0.00000254 RMS(Int)= 0.00000160 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000160 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94326 -0.00006 -0.00004 -0.00031 -0.00035 2.94291 R2 2.85548 0.00000 -0.00028 0.00008 -0.00020 2.85529 R3 2.92760 -0.00001 0.00022 -0.00003 0.00019 2.92780 R4 2.06727 -0.00002 0.00018 -0.00012 0.00006 2.06733 R5 2.94065 0.00001 -0.00024 0.00005 -0.00019 2.94046 R6 2.07384 0.00000 0.00008 -0.00005 0.00003 2.07388 R7 2.06757 -0.00001 0.00020 -0.00012 0.00008 2.06765 R8 2.94326 -0.00006 -0.00004 -0.00031 -0.00035 2.94291 R9 2.07384 0.00000 0.00008 -0.00005 0.00003 2.07388 R10 2.06758 -0.00001 0.00020 -0.00012 0.00008 2.06765 R11 2.85548 0.00000 -0.00028 0.00008 -0.00020 2.85529 R12 2.92760 -0.00001 0.00022 -0.00003 0.00019 2.92780 R13 2.06727 -0.00002 0.00018 -0.00012 0.00006 2.06733 R14 2.52991 -0.00004 0.00003 0.00002 0.00005 2.52996 R15 2.05347 0.00002 -0.00016 0.00012 -0.00005 2.05342 R16 2.05347 0.00002 -0.00016 0.00012 -0.00005 2.05342 R17 2.07861 -0.00013 0.00014 -0.00038 -0.00024 2.07837 R18 2.07269 -0.00006 0.00010 -0.00013 -0.00003 2.07266 R19 2.67066 0.00013 0.00035 0.00009 0.00043 2.67108 R20 2.67065 0.00013 0.00035 0.00009 0.00043 2.67108 R21 2.93650 -0.00006 0.00075 -0.00055 0.00021 2.93671 R22 2.69305 0.00005 -0.00030 0.00003 -0.00028 2.69278 R23 2.07315 -0.00004 0.00018 -0.00015 0.00003 2.07318 R24 2.69305 0.00005 -0.00030 0.00003 -0.00027 2.69278 R25 2.07315 -0.00004 0.00018 -0.00015 0.00003 2.07318 A1 1.88895 0.00001 0.00022 0.00015 0.00037 1.88932 A2 1.85087 0.00002 0.00010 0.00016 0.00026 1.85113 A3 1.93855 0.00000 -0.00001 -0.00002 -0.00004 1.93851 A4 1.90045 -0.00003 -0.00029 -0.00031 -0.00060 1.89985 A5 1.96479 0.00001 0.00005 0.00014 0.00019 1.96498 A6 1.91632 0.00000 -0.00007 -0.00012 -0.00020 1.91612 A7 1.90889 0.00000 0.00007 0.00000 0.00006 1.90895 A8 1.91190 -0.00001 0.00016 -0.00026 -0.00010 1.91180 A9 1.90632 -0.00001 0.00000 -0.00008 -0.00009 1.90623 A10 1.93440 0.00001 0.00007 0.00017 0.00023 1.93463 A11 1.93678 0.00002 -0.00012 0.00028 0.00015 1.93693 A12 1.86495 -0.00001 -0.00016 -0.00011 -0.00028 1.86468 A13 1.90889 0.00000 0.00007 0.00000 0.00006 1.90895 A14 1.93440 0.00001 0.00007 0.00017 0.00024 1.93463 A15 1.93678 0.00002 -0.00012 0.00028 0.00015 1.93693 A16 1.91190 -0.00001 0.00016 -0.00026 -0.00010 1.91180 A17 1.90632 -0.00001 0.00000 -0.00008 -0.00009 1.90623 A18 1.86495 -0.00001 -0.00016 -0.00011 -0.00028 1.86468 A19 1.88895 0.00001 0.00022 0.00015 0.00037 1.88932 A20 1.85087 0.00002 0.00010 0.00016 0.00026 1.85113 A21 1.93855 0.00000 -0.00001 -0.00002 -0.00004 1.93851 A22 1.90045 -0.00003 -0.00029 -0.00031 -0.00060 1.89985 A23 1.96479 0.00001 0.00005 0.00014 0.00019 1.96498 A24 1.91632 0.00000 -0.00007 -0.00012 -0.00020 1.91612 A25 1.99742 0.00000 0.00006 -0.00005 0.00000 1.99743 A26 2.12108 -0.00004 -0.00007 -0.00010 -0.00017 2.12091 A27 2.16469 0.00004 0.00001 0.00015 0.00016 2.16485 A28 1.99742 0.00000 0.00006 -0.00005 0.00000 1.99743 A29 2.12108 -0.00004 -0.00007 -0.00010 -0.00017 2.12091 A30 2.16469 0.00004 0.00001 0.00015 0.00016 2.16485 A31 1.92002 0.00009 0.00091 0.00018 0.00109 1.92111 A32 1.92987 -0.00004 -0.00012 -0.00060 -0.00071 1.92916 A33 1.92987 -0.00004 -0.00012 -0.00060 -0.00071 1.92916 A34 1.89920 0.00002 -0.00041 0.00048 0.00007 1.89927 A35 1.89920 0.00002 -0.00041 0.00048 0.00007 1.89927 A36 1.88487 -0.00005 0.00011 0.00009 0.00020 1.88507 A37 1.91152 0.00000 -0.00015 0.00007 -0.00008 1.91144 A38 1.98691 -0.00007 -0.00068 -0.00047 -0.00115 1.98575 A39 1.90801 0.00003 0.00046 0.00003 0.00049 1.90850 A40 1.83078 0.00003 0.00002 0.00016 0.00018 1.83096 A41 1.95490 -0.00002 0.00031 -0.00038 -0.00007 1.95482 A42 1.87154 0.00003 0.00003 0.00058 0.00061 1.87215 A43 1.91152 0.00000 -0.00015 0.00007 -0.00008 1.91144 A44 1.98690 -0.00007 -0.00068 -0.00047 -0.00115 1.98575 A45 1.90801 0.00003 0.00046 0.00003 0.00049 1.90850 A46 1.83078 0.00003 0.00002 0.00016 0.00018 1.83096 A47 1.95490 -0.00002 0.00031 -0.00038 -0.00007 1.95482 A48 1.87154 0.00003 0.00003 0.00058 0.00061 1.87215 A49 1.89698 0.00001 0.00048 0.00059 0.00106 1.89804 A50 1.89698 0.00001 0.00048 0.00059 0.00106 1.89804 D1 -0.95501 0.00001 0.00026 0.00003 0.00029 -0.95472 D2 -3.07833 0.00000 0.00004 -0.00001 0.00003 -3.07830 D3 1.16773 0.00002 0.00015 0.00032 0.00046 1.16820 D4 1.08184 -0.00001 0.00008 -0.00017 -0.00009 1.08175 D5 -1.04148 -0.00002 -0.00014 -0.00022 -0.00035 -1.04183 D6 -3.07861 0.00000 -0.00003 0.00011 0.00009 -3.07852 D7 -3.12020 -0.00001 0.00005 -0.00023 -0.00018 -3.12038 D8 1.03967 -0.00002 -0.00017 -0.00028 -0.00045 1.03922 D9 -0.99746 0.00001 -0.00006 0.00005 -0.00001 -0.99746 D10 1.00831 -0.00001 -0.00029 -0.00007 -0.00036 1.00795 D11 -2.13334 0.00000 -0.00031 -0.00063 -0.00094 -2.13428 D12 -0.99623 -0.00002 -0.00037 -0.00018 -0.00055 -0.99678 D13 2.14531 -0.00002 -0.00039 -0.00074 -0.00113 2.14417 D14 -3.12550 0.00000 -0.00011 0.00010 -0.00001 -3.12551 D15 0.01603 0.00000 -0.00013 -0.00046 -0.00059 0.01544 D16 -1.08359 0.00001 0.00006 0.00012 0.00018 -1.08341 D17 -3.12661 0.00001 0.00055 0.00017 0.00072 -3.12588 D18 1.06434 0.00000 0.00064 -0.00029 0.00036 1.06469 D19 0.94551 0.00002 0.00023 0.00023 0.00045 0.94596 D20 -1.09751 0.00002 0.00072 0.00028 0.00100 -1.09651 D21 3.09343 0.00001 0.00081 -0.00018 0.00063 3.09406 D22 3.10390 0.00001 0.00005 0.00012 0.00017 3.10408 D23 1.06088 0.00000 0.00055 0.00017 0.00072 1.06160 D24 -1.03136 0.00000 0.00064 -0.00029 0.00035 -1.03101 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -2.10969 0.00000 -0.00028 0.00021 -0.00006 -2.10976 D27 2.10426 0.00000 -0.00004 0.00007 0.00003 2.10429 D28 2.10969 0.00000 0.00028 -0.00021 0.00007 2.10976 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.06923 0.00000 0.00024 -0.00014 0.00010 -2.06913 D31 -2.10426 0.00000 0.00004 -0.00007 -0.00003 -2.10429 D32 2.06923 0.00000 -0.00024 0.00014 -0.00009 2.06913 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 0.95501 -0.00001 -0.00026 -0.00003 -0.00029 0.95472 D35 -1.08183 0.00001 -0.00008 0.00017 0.00008 -1.08175 D36 3.12020 0.00001 -0.00005 0.00023 0.00018 3.12038 D37 3.07833 0.00000 -0.00004 0.00001 -0.00003 3.07830 D38 1.04148 0.00002 0.00014 0.00021 0.00035 1.04183 D39 -1.03967 0.00002 0.00017 0.00028 0.00045 -1.03922 D40 -1.16773 -0.00002 -0.00015 -0.00032 -0.00047 -1.16820 D41 3.07861 0.00000 0.00003 -0.00012 -0.00009 3.07852 D42 0.99746 -0.00001 0.00006 -0.00006 0.00001 0.99746 D43 -1.00831 0.00001 0.00029 0.00007 0.00036 -1.00795 D44 2.13334 0.00000 0.00031 0.00063 0.00094 2.13428 D45 0.99623 0.00002 0.00037 0.00018 0.00055 0.99678 D46 -2.14531 0.00002 0.00040 0.00074 0.00113 -2.14417 D47 3.12550 0.00000 0.00011 -0.00010 0.00001 3.12551 D48 -0.01603 0.00000 0.00013 0.00046 0.00059 -0.01544 D49 1.08359 -0.00001 -0.00006 -0.00012 -0.00018 1.08341 D50 3.12661 -0.00001 -0.00055 -0.00017 -0.00072 3.12589 D51 -1.06434 0.00000 -0.00064 0.00029 -0.00035 -1.06469 D52 -0.94551 -0.00002 -0.00023 -0.00023 -0.00045 -0.94596 D53 1.09751 -0.00002 -0.00072 -0.00027 -0.00100 1.09652 D54 -3.09343 -0.00001 -0.00081 0.00018 -0.00063 -3.09406 D55 -3.10390 -0.00001 -0.00005 -0.00012 -0.00017 -3.10407 D56 -1.06088 0.00000 -0.00055 -0.00017 -0.00072 -1.06160 D57 1.03136 0.00000 -0.00064 0.00029 -0.00035 1.03101 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 -3.14153 0.00000 0.00002 0.00057 0.00060 -3.14093 D60 3.14153 0.00000 -0.00002 -0.00057 -0.00060 3.14093 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 -1.72973 0.00003 -0.00234 -0.00256 -0.00490 -1.73463 D63 2.44280 -0.00007 -0.00313 -0.00272 -0.00585 2.43695 D64 0.38391 -0.00007 -0.00249 -0.00360 -0.00608 0.37783 D65 1.72973 -0.00003 0.00234 0.00256 0.00490 1.73463 D66 -2.44280 0.00007 0.00313 0.00272 0.00585 -2.43695 D67 -0.38391 0.00007 0.00249 0.00360 0.00608 -0.37783 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.13896 -0.00006 -0.00088 -0.00043 -0.00131 2.13765 D70 -2.11991 -0.00002 -0.00068 0.00017 -0.00052 -2.12043 D71 -2.13896 0.00006 0.00088 0.00043 0.00131 -2.13765 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 2.02432 0.00004 0.00020 0.00059 0.00079 2.02511 D74 2.11991 0.00002 0.00068 -0.00017 0.00052 2.12042 D75 -2.02432 -0.00004 -0.00020 -0.00059 -0.00079 -2.02511 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 -1.85948 -0.00002 -0.00091 -0.00202 -0.00293 -1.86240 D78 0.22984 -0.00003 -0.00145 -0.00209 -0.00355 0.22630 D79 2.31099 -0.00003 -0.00107 -0.00217 -0.00325 2.30774 D80 1.85948 0.00002 0.00091 0.00202 0.00293 1.86241 D81 -0.22984 0.00003 0.00145 0.00209 0.00355 -0.22630 D82 -2.31099 0.00003 0.00107 0.00217 0.00325 -2.30774 Item Value Threshold Converged? Maximum Force 0.000132 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.008137 0.001800 NO RMS Displacement 0.001193 0.001200 YES Predicted change in Energy=-1.475519D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.732808 1.294628 0.115560 2 6 0 -2.038882 0.777969 -0.557109 3 6 0 -2.038851 -0.778056 -0.557102 4 6 0 -0.732758 -1.294657 0.115572 5 6 0 -0.627620 -0.669405 1.487061 6 6 0 -0.627645 0.669392 1.487055 7 1 0 -0.558180 -1.277606 2.384847 8 1 0 -0.558229 1.277605 2.384834 9 6 0 2.342985 0.000044 0.276917 10 6 0 0.434809 -0.777017 -0.761491 11 6 0 0.434779 0.777024 -0.761498 12 1 0 2.244035 0.000046 1.372282 13 1 0 3.402862 0.000063 -0.005287 14 8 0 1.723657 1.143603 -0.276819 15 8 0 1.723701 -1.143543 -0.276810 16 1 0 0.338708 -1.188053 -1.774111 17 1 0 0.338663 1.188048 -1.774121 18 1 0 -0.713835 -2.387947 0.149670 19 1 0 -0.713927 2.387919 0.149648 20 1 0 -2.103831 1.168503 -1.580660 21 1 0 -2.903548 1.169673 -0.012963 22 1 0 -2.103785 -1.168602 -1.580649 23 1 0 -2.903502 -1.169788 -0.012952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557321 0.000000 3 C 2.540520 1.556026 0.000000 4 C 2.589285 2.540520 1.557321 0.000000 5 C 2.397812 2.874923 2.486359 1.510952 0.000000 6 C 1.510952 2.486359 2.874923 2.397812 1.338797 7 H 3.434609 3.882392 3.331216 2.276044 1.086623 8 H 2.276043 3.331216 3.882393 3.434609 2.145147 9 C 3.341031 4.527861 4.527860 3.341030 3.276752 10 C 2.534612 2.928976 2.482090 1.549324 2.489241 11 C 1.549324 2.482091 2.928976 2.534612 2.876954 12 H 3.480932 4.761417 4.761416 3.480930 2.950888 13 H 4.335235 5.524691 5.524691 4.335234 4.349720 14 O 2.492186 3.790639 4.234123 3.483254 3.453515 15 O 3.483255 4.234123 3.790639 2.492185 2.977374 16 H 3.298895 3.316515 2.702220 2.174926 3.440643 17 H 2.174926 2.702222 3.316516 3.298896 3.875454 18 H 3.682782 3.504043 2.201578 1.093985 2.179320 19 H 1.093985 2.201578 3.504043 3.682782 3.338165 20 H 2.184668 1.097448 2.200224 3.290016 3.868852 21 H 2.178128 1.094155 2.199417 3.286605 3.288180 22 H 3.290016 2.200224 1.097448 2.184668 3.440801 23 H 3.286605 2.199417 1.094155 2.178128 2.771293 6 7 8 9 10 6 C 0.000000 7 H 2.145147 0.000000 8 H 1.086623 2.555210 0.000000 9 C 3.276753 3.806904 3.806905 0.000000 10 C 2.876954 3.337073 3.886767 2.307217 0.000000 11 C 2.489241 3.886767 3.337073 2.307218 1.554040 12 H 2.950889 3.241927 3.241929 1.099825 2.903465 13 H 4.349721 4.799482 4.799483 1.096803 3.159910 14 O 2.977373 4.260692 3.508470 1.413477 2.363221 15 O 3.453517 3.508471 4.260693 1.413477 1.424956 16 H 3.875454 4.255509 4.917397 3.104097 1.097080 17 H 3.440643 4.917397 4.255508 3.104097 2.212723 18 H 3.338165 2.500620 4.296096 3.881088 2.178232 19 H 2.179320 4.296096 2.500619 3.881090 3.488063 20 H 3.440801 4.908944 4.257456 4.958837 3.301632 21 H 2.771293 4.152037 3.355831 5.383138 3.936308 22 H 3.868852 4.257456 4.908944 4.958836 2.696075 23 H 3.288180 3.355831 4.152038 5.383137 3.443676 11 12 13 14 15 11 C 0.000000 12 H 2.903466 0.000000 13 H 3.159911 1.800159 0.000000 14 O 1.424956 2.073173 2.049669 0.000000 15 O 2.363222 2.073173 2.049668 2.287145 0.000000 16 H 2.212723 3.865442 3.732211 3.097836 2.040122 17 H 1.097080 3.865442 3.732211 2.040122 3.097836 18 H 3.488063 3.993280 4.761700 4.312204 2.769839 19 H 2.178232 3.993283 4.761703 2.769840 4.312205 20 H 2.696076 5.384152 5.845572 4.043549 4.657851 21 H 3.443676 5.457521 6.413957 4.634795 5.179962 22 H 3.301633 5.384151 5.845571 4.657851 4.043547 23 H 3.936308 5.457520 6.413956 5.179962 4.634794 16 17 18 19 20 16 H 0.000000 17 H 2.376102 0.000000 18 H 2.499705 4.194815 0.000000 19 H 4.194814 2.499705 4.775866 0.000000 20 H 3.399526 2.450222 4.192192 2.532345 0.000000 21 H 4.378668 3.689708 4.180665 2.510976 1.759893 22 H 2.450220 3.399527 2.532345 4.192192 2.337105 23 H 3.689707 4.378670 2.510976 4.180665 2.926566 21 22 23 21 H 0.000000 22 H 2.926566 0.000000 23 H 2.339462 1.759893 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 -0.731210 1.294643 0.107935 2 6 0 -2.034088 0.778012 -0.570925 3 6 0 -2.034087 -0.778014 -0.570924 4 6 0 -0.731209 -1.294642 0.107938 5 6 0 -0.632567 -0.669397 1.479912 6 6 0 -0.632568 0.669400 1.479911 7 1 0 -0.567399 -1.277602 2.378015 8 1 0 -0.567400 1.277608 2.378012 9 6 0 2.343758 0.000000 0.283877 10 6 0 0.440515 -0.777020 -0.763575 11 6 0 0.440515 0.777020 -0.763576 12 1 0 2.239613 0.000000 1.378760 13 1 0 3.404961 0.000000 0.006705 14 8 0 1.727086 1.143573 -0.272786 15 8 0 1.727086 -1.143573 -0.272786 16 1 0 0.349211 -1.188052 -1.776641 17 1 0 0.349212 1.188050 -1.776642 18 1 0 -0.712469 -2.387933 0.142121 19 1 0 -0.712471 2.387933 0.142116 20 1 0 -2.094173 1.168550 -1.594771 21 1 0 -2.901318 1.169730 -0.030885 22 1 0 -2.094172 -1.168555 -1.594769 23 1 0 -2.901317 -1.169732 -0.030883 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0404758 1.1623283 1.0593473 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9088852732 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\2\endo product min B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000230 0.000000 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.585709203 A.U. after 7 cycles NFock= 7 Conv=0.77D-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 -0.000011071 0.000040327 -0.000099629 2 6 -0.000019491 0.000025901 0.000027821 3 6 -0.000019597 -0.000025891 0.000027981 4 6 -0.000011096 -0.000040259 -0.000099689 5 6 0.000014355 0.000120084 0.000035881 6 6 0.000014366 -0.000120074 0.000035908 7 1 0.000004159 -0.000033194 0.000013896 8 1 0.000004145 0.000033163 0.000013888 9 6 -0.000024910 -0.000000074 -0.000003569 10 6 -0.000043647 0.000164759 -0.000032819 11 6 -0.000043557 -0.000164935 -0.000032710 12 1 0.000027064 0.000000047 -0.000055697 13 1 -0.000043772 0.000000048 -0.000007813 14 8 0.000063563 0.000090881 0.000070700 15 8 0.000063620 -0.000090814 0.000070697 16 1 -0.000001684 0.000024834 0.000025461 17 1 -0.000001671 -0.000024795 0.000025415 18 1 0.000003076 0.000042681 0.000003841 19 1 0.000003070 -0.000042697 0.000003827 20 1 -0.000002989 -0.000002584 0.000007223 21 1 0.000014518 -0.000007342 -0.000018892 22 1 -0.000002985 0.000002589 0.000007208 23 1 0.000014534 0.000007345 -0.000018928 ------------------------------------------------------------------- Cartesian Forces: Max 0.000164935 RMS 0.000049696 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000110027 RMS 0.000020987 Search for a local minimum. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.90D-06 DEPred=-1.48D-06 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 1.69D-02 DXNew= 8.4853D-01 5.0569D-02 Trust test= 1.29D+00 RLast= 1.69D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00365 0.00517 0.00626 0.01164 0.01621 Eigenvalues --- 0.01839 0.01963 0.03039 0.03160 0.03710 Eigenvalues --- 0.04255 0.04474 0.04638 0.04842 0.04894 Eigenvalues --- 0.04943 0.05013 0.05510 0.06535 0.06883 Eigenvalues --- 0.07491 0.07567 0.07741 0.07925 0.08388 Eigenvalues --- 0.08441 0.08791 0.09274 0.10145 0.10585 Eigenvalues --- 0.11747 0.12150 0.12702 0.15072 0.16000 Eigenvalues --- 0.16846 0.18526 0.21794 0.24107 0.24228 Eigenvalues --- 0.25541 0.25931 0.27391 0.28067 0.28673 Eigenvalues --- 0.30307 0.32833 0.32903 0.33018 0.33155 Eigenvalues --- 0.33196 0.33212 0.33381 0.33385 0.33897 Eigenvalues --- 0.34229 0.35736 0.35931 0.36216 0.37023 Eigenvalues --- 0.39099 0.39552 0.52353 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.53008680D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.35147 -0.40385 0.03995 0.01243 0.00000 Iteration 1 RMS(Cart)= 0.00072021 RMS(Int)= 0.00000072 Iteration 2 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94291 -0.00001 -0.00013 0.00003 -0.00010 2.94281 R2 2.85529 0.00005 -0.00001 0.00014 0.00013 2.85542 R3 2.92780 -0.00002 0.00002 -0.00003 -0.00001 2.92779 R4 2.06733 -0.00004 -0.00001 -0.00007 -0.00008 2.06725 R5 2.94046 -0.00001 -0.00004 -0.00004 -0.00009 2.94037 R6 2.07388 -0.00001 0.00000 0.00000 0.00000 2.07388 R7 2.06765 -0.00002 0.00000 -0.00004 -0.00003 2.06762 R8 2.94291 -0.00001 -0.00013 0.00003 -0.00010 2.94281 R9 2.07388 -0.00001 0.00000 0.00000 0.00000 2.07388 R10 2.06765 -0.00002 0.00000 -0.00004 -0.00003 2.06762 R11 2.85529 0.00005 -0.00001 0.00014 0.00013 2.85542 R12 2.92780 -0.00002 0.00002 -0.00003 -0.00001 2.92779 R13 2.06733 -0.00004 -0.00001 -0.00007 -0.00008 2.06725 R14 2.52996 -0.00007 -0.00001 -0.00009 -0.00009 2.52987 R15 2.05342 0.00003 0.00001 0.00004 0.00005 2.05347 R16 2.05342 0.00003 0.00001 0.00004 0.00005 2.05347 R17 2.07837 -0.00006 -0.00014 -0.00001 -0.00015 2.07821 R18 2.07266 -0.00004 -0.00006 -0.00003 -0.00009 2.07257 R19 2.67108 0.00000 0.00016 -0.00005 0.00011 2.67119 R20 2.67108 0.00000 0.00016 -0.00005 0.00011 2.67119 R21 2.93671 -0.00011 -0.00006 -0.00039 -0.00044 2.93627 R22 2.69278 0.00007 0.00001 0.00001 0.00003 2.69280 R23 2.07318 -0.00003 -0.00003 -0.00002 -0.00005 2.07314 R24 2.69278 0.00007 0.00002 0.00001 0.00003 2.69280 R25 2.07318 -0.00003 -0.00003 -0.00002 -0.00005 2.07314 A1 1.88932 0.00001 0.00010 0.00008 0.00017 1.88949 A2 1.85113 0.00002 0.00010 0.00016 0.00026 1.85139 A3 1.93851 -0.00001 -0.00001 0.00002 0.00001 1.93852 A4 1.89985 -0.00002 -0.00017 -0.00016 -0.00033 1.89952 A5 1.96498 0.00000 0.00005 -0.00010 -0.00005 1.96494 A6 1.91612 0.00000 -0.00006 0.00001 -0.00006 1.91607 A7 1.90895 -0.00001 0.00001 -0.00004 -0.00003 1.90891 A8 1.91180 0.00000 -0.00005 0.00005 0.00001 1.91181 A9 1.90623 0.00001 -0.00003 0.00011 0.00008 1.90632 A10 1.93463 0.00000 0.00008 -0.00008 0.00000 1.93463 A11 1.93693 0.00001 0.00008 -0.00005 0.00003 1.93697 A12 1.86468 0.00000 -0.00010 0.00001 -0.00009 1.86458 A13 1.90895 -0.00001 0.00001 -0.00004 -0.00003 1.90891 A14 1.93463 0.00000 0.00008 -0.00008 0.00000 1.93463 A15 1.93693 0.00001 0.00008 -0.00005 0.00003 1.93697 A16 1.91180 0.00000 -0.00005 0.00005 0.00001 1.91181 A17 1.90623 0.00001 -0.00003 0.00012 0.00008 1.90632 A18 1.86468 0.00000 -0.00010 0.00001 -0.00009 1.86458 A19 1.88932 0.00001 0.00010 0.00008 0.00017 1.88949 A20 1.85113 0.00002 0.00010 0.00016 0.00026 1.85139 A21 1.93851 -0.00001 -0.00001 0.00002 0.00001 1.93852 A22 1.89985 -0.00002 -0.00017 -0.00016 -0.00033 1.89952 A23 1.96498 0.00000 0.00005 -0.00010 -0.00005 1.96494 A24 1.91612 0.00000 -0.00006 0.00001 -0.00006 1.91607 A25 1.99743 -0.00001 -0.00001 -0.00005 -0.00007 1.99736 A26 2.12091 -0.00002 -0.00010 -0.00002 -0.00012 2.12079 A27 2.16485 0.00002 0.00011 0.00007 0.00019 2.16503 A28 1.99743 -0.00001 -0.00001 -0.00005 -0.00007 1.99736 A29 2.12091 -0.00002 -0.00010 -0.00002 -0.00012 2.12079 A30 2.16485 0.00002 0.00011 0.00007 0.00019 2.16503 A31 1.92111 0.00000 0.00038 -0.00026 0.00012 1.92123 A32 1.92916 0.00000 -0.00025 0.00016 -0.00009 1.92907 A33 1.92916 0.00000 -0.00025 0.00016 -0.00009 1.92907 A34 1.89927 -0.00002 0.00004 -0.00026 -0.00022 1.89905 A35 1.89927 -0.00002 0.00004 -0.00026 -0.00022 1.89905 A36 1.88507 0.00004 0.00005 0.00045 0.00050 1.88556 A37 1.91144 0.00001 -0.00001 0.00003 0.00002 1.91146 A38 1.98575 -0.00002 -0.00034 -0.00009 -0.00043 1.98532 A39 1.90850 0.00000 0.00013 -0.00002 0.00011 1.90861 A40 1.83096 0.00003 0.00007 0.00019 0.00027 1.83122 A41 1.95482 -0.00001 -0.00003 -0.00008 -0.00012 1.95471 A42 1.87215 0.00000 0.00016 -0.00002 0.00014 1.87229 A43 1.91144 0.00001 -0.00001 0.00003 0.00002 1.91146 A44 1.98575 -0.00002 -0.00034 -0.00009 -0.00043 1.98532 A45 1.90850 0.00000 0.00013 -0.00002 0.00011 1.90861 A46 1.83096 0.00003 0.00007 0.00019 0.00027 1.83122 A47 1.95482 -0.00001 -0.00003 -0.00008 -0.00012 1.95471 A48 1.87215 0.00000 0.00016 -0.00002 0.00014 1.87229 A49 1.89804 -0.00004 0.00027 -0.00013 0.00013 1.89818 A50 1.89804 -0.00004 0.00027 -0.00013 0.00013 1.89818 D1 -0.95472 -0.00001 0.00005 -0.00004 0.00001 -0.95471 D2 -3.07830 0.00000 -0.00003 0.00005 0.00003 -3.07828 D3 1.16820 0.00000 0.00014 -0.00005 0.00009 1.16828 D4 1.08175 -0.00002 -0.00005 -0.00010 -0.00015 1.08160 D5 -1.04183 -0.00001 -0.00013 -0.00001 -0.00014 -1.04197 D6 -3.07852 -0.00001 0.00004 -0.00011 -0.00008 -3.07860 D7 -3.12038 -0.00001 -0.00007 0.00002 -0.00006 -3.12044 D8 1.03922 0.00000 -0.00015 0.00011 -0.00004 1.03918 D9 -0.99746 0.00000 0.00001 0.00001 0.00002 -0.99745 D10 1.00795 0.00001 -0.00007 0.00003 -0.00004 1.00791 D11 -2.13428 0.00001 -0.00026 0.00001 -0.00025 -2.13453 D12 -0.99678 -0.00001 -0.00015 -0.00012 -0.00027 -0.99704 D13 2.14417 -0.00001 -0.00034 -0.00014 -0.00048 2.14370 D14 -3.12551 0.00000 0.00002 0.00005 0.00006 -3.12545 D15 0.01544 0.00000 -0.00017 0.00002 -0.00015 0.01529 D16 -1.08341 0.00000 0.00006 0.00006 0.00012 -1.08329 D17 -3.12588 -0.00002 0.00018 -0.00015 0.00004 -3.12585 D18 1.06469 -0.00001 0.00010 -0.00004 0.00006 1.06475 D19 0.94596 0.00002 0.00014 0.00015 0.00029 0.94626 D20 -1.09651 0.00000 0.00026 -0.00005 0.00021 -1.09630 D21 3.09406 0.00001 0.00018 0.00006 0.00023 3.09430 D22 3.10408 0.00000 0.00005 -0.00006 -0.00002 3.10406 D23 1.06160 -0.00002 0.00017 -0.00027 -0.00010 1.06150 D24 -1.03101 -0.00001 0.00009 -0.00016 -0.00007 -1.03108 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -2.10976 0.00001 0.00000 0.00001 0.00001 -2.10975 D27 2.10429 0.00001 0.00002 0.00009 0.00010 2.10440 D28 2.10976 -0.00001 0.00000 -0.00001 -0.00001 2.10975 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.06913 0.00000 0.00002 0.00008 0.00009 -2.06904 D31 -2.10429 -0.00001 -0.00002 -0.00009 -0.00010 -2.10440 D32 2.06913 0.00000 -0.00002 -0.00008 -0.00009 2.06904 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 0.95472 0.00001 -0.00005 0.00004 -0.00001 0.95471 D35 -1.08175 0.00002 0.00005 0.00010 0.00015 -1.08160 D36 3.12038 0.00001 0.00007 -0.00001 0.00006 3.12044 D37 3.07830 0.00000 0.00003 -0.00005 -0.00003 3.07828 D38 1.04183 0.00001 0.00013 0.00001 0.00014 1.04197 D39 -1.03922 0.00000 0.00015 -0.00011 0.00004 -1.03918 D40 -1.16820 0.00000 -0.00014 0.00005 -0.00009 -1.16828 D41 3.07852 0.00001 -0.00004 0.00011 0.00008 3.07860 D42 0.99746 0.00000 -0.00001 -0.00001 -0.00002 0.99745 D43 -1.00795 -0.00001 0.00007 -0.00003 0.00004 -1.00791 D44 2.13428 -0.00001 0.00026 -0.00001 0.00025 2.13453 D45 0.99678 0.00001 0.00015 0.00012 0.00027 0.99705 D46 -2.14417 0.00001 0.00034 0.00014 0.00048 -2.14370 D47 3.12551 0.00000 -0.00002 -0.00004 -0.00006 3.12545 D48 -0.01544 0.00000 0.00017 -0.00002 0.00015 -0.01529 D49 1.08341 0.00000 -0.00006 -0.00006 -0.00012 1.08329 D50 3.12589 0.00002 -0.00018 0.00014 -0.00004 3.12585 D51 -1.06469 0.00001 -0.00010 0.00004 -0.00006 -1.06475 D52 -0.94596 -0.00002 -0.00014 -0.00016 -0.00029 -0.94625 D53 1.09652 0.00000 -0.00026 0.00005 -0.00021 1.09630 D54 -3.09406 -0.00001 -0.00018 -0.00006 -0.00024 -3.09430 D55 -3.10407 0.00000 -0.00005 0.00006 0.00001 -3.10406 D56 -1.06160 0.00002 -0.00017 0.00027 0.00010 -1.06150 D57 1.03101 0.00001 -0.00009 0.00016 0.00007 1.03108 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 -3.14093 0.00000 0.00019 0.00002 0.00021 -3.14072 D60 3.14093 0.00000 -0.00019 -0.00002 -0.00022 3.14072 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 -1.73463 -0.00003 -0.00126 -0.00186 -0.00311 -1.73775 D63 2.43695 -0.00001 -0.00160 -0.00147 -0.00307 2.43389 D64 0.37783 -0.00001 -0.00169 -0.00127 -0.00297 0.37486 D65 1.73463 0.00003 0.00126 0.00186 0.00311 1.73775 D66 -2.43695 0.00001 0.00160 0.00147 0.00307 -2.43389 D67 -0.37783 0.00001 0.00169 0.00127 0.00297 -0.37486 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.13765 -0.00001 -0.00036 0.00002 -0.00034 2.13730 D70 -2.12043 0.00000 -0.00014 0.00006 -0.00008 -2.12051 D71 -2.13765 0.00001 0.00036 -0.00002 0.00034 -2.13731 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 2.02511 0.00001 0.00022 0.00004 0.00026 2.02537 D74 2.12042 0.00000 0.00014 -0.00006 0.00008 2.12051 D75 -2.02511 -0.00001 -0.00022 -0.00004 -0.00026 -2.02537 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 -1.86240 -0.00002 -0.00084 -0.00091 -0.00175 -1.86415 D78 0.22630 -0.00001 -0.00098 -0.00080 -0.00178 0.22451 D79 2.30774 -0.00001 -0.00091 -0.00081 -0.00172 2.30602 D80 1.86241 0.00002 0.00084 0.00091 0.00175 1.86415 D81 -0.22630 0.00001 0.00098 0.00080 0.00178 -0.22451 D82 -2.30774 0.00001 0.00091 0.00081 0.00172 -2.30602 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.005553 0.001800 NO RMS Displacement 0.000720 0.001200 YES Predicted change in Energy=-3.095873D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.733163 1.294540 0.115501 2 6 0 -2.039123 0.777946 -0.557318 3 6 0 -2.039093 -0.778033 -0.557311 4 6 0 -0.733113 -1.294570 0.115513 5 6 0 -0.627929 -0.669381 1.487104 6 6 0 -0.627955 0.669368 1.487098 7 1 0 -0.558279 -1.277765 2.384782 8 1 0 -0.558329 1.277763 2.384770 9 6 0 2.343521 0.000044 0.276861 10 6 0 0.434817 -0.776900 -0.761037 11 6 0 0.434788 0.776907 -0.761044 12 1 0 2.246973 0.000047 1.372359 13 1 0 3.402700 0.000063 -0.007775 14 8 0 1.723211 1.143855 -0.275397 15 8 0 1.723255 -1.143795 -0.275388 16 1 0 0.339232 -1.187809 -1.773732 17 1 0 0.339188 1.187803 -1.773742 18 1 0 -0.714129 -2.387818 0.149581 19 1 0 -0.714221 2.387789 0.149559 20 1 0 -2.103933 1.168480 -1.580879 21 1 0 -2.903888 1.169680 -0.013387 22 1 0 -2.103888 -1.168579 -1.580868 23 1 0 -2.903844 -1.169794 -0.013376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557269 0.000000 3 C 2.540411 1.555979 0.000000 4 C 2.589111 2.540411 1.557269 0.000000 5 C 2.397781 2.875046 2.486528 1.511022 0.000000 6 C 1.511022 2.486528 2.875045 2.397781 1.338749 7 H 3.434673 3.882628 3.331434 2.276055 1.086650 8 H 2.276055 3.331433 3.882628 3.434672 2.145232 9 C 3.341818 4.528637 4.528637 3.341817 3.277550 10 C 2.534436 2.929066 2.482285 1.549318 2.489002 11 C 1.549318 2.482285 2.929066 2.534436 2.876680 12 H 3.483765 4.764389 4.764389 3.483764 2.954042 13 H 4.335462 5.524540 5.524540 4.335462 4.350723 14 O 2.491843 3.790584 4.234154 3.483139 3.452839 15 O 3.483140 4.234154 3.790584 2.491843 2.976493 16 H 3.298680 3.316689 2.702596 2.174987 3.440526 17 H 2.174988 2.702597 3.316690 3.298680 3.875250 18 H 3.682565 3.503909 2.201507 1.093943 2.179317 19 H 1.093943 2.201507 3.503909 3.682565 3.338078 20 H 2.184630 1.097449 2.200184 3.289911 3.868959 21 H 2.178130 1.094137 2.199388 3.286550 3.288405 22 H 3.289911 2.200184 1.097449 2.184630 3.440946 23 H 3.286549 2.199388 1.094137 2.178130 2.771578 6 7 8 9 10 6 C 0.000000 7 H 2.145232 0.000000 8 H 1.086650 2.555529 0.000000 9 C 3.277551 3.807436 3.807437 0.000000 10 C 2.876680 3.336657 3.886397 2.307385 0.000000 11 C 2.489002 3.886397 3.336657 2.307385 1.553807 12 H 2.954043 3.244572 3.244573 1.099744 2.904985 13 H 4.350724 4.800680 4.800681 1.096758 3.159020 14 O 2.976493 4.259811 3.507113 1.413534 2.363283 15 O 3.452840 3.507114 4.259813 1.413534 1.424970 16 H 3.875250 4.255215 4.917092 3.103724 1.097056 17 H 3.440526 4.917092 4.255215 3.103723 2.212413 18 H 3.338077 2.500525 4.296141 3.881663 2.178155 19 H 2.179317 4.296141 2.500525 3.881664 3.487797 20 H 3.440946 4.909138 4.257606 4.959465 3.301802 21 H 2.771577 4.152480 3.356261 5.384013 3.936383 22 H 3.868959 4.257606 4.909137 4.959465 2.696398 23 H 3.288405 3.356262 4.152479 5.384013 3.443838 11 12 13 14 15 11 C 0.000000 12 H 2.904985 0.000000 13 H 3.159020 1.800132 0.000000 14 O 1.424970 2.073095 2.049528 0.000000 15 O 2.363283 2.073095 2.049528 2.287650 0.000000 16 H 2.212413 3.866312 3.730212 3.097912 2.040218 17 H 1.097056 3.866311 3.730211 2.040218 3.097911 18 H 3.487797 3.995649 4.761829 4.312070 2.769302 19 H 2.178155 3.995650 4.761830 2.769302 4.312070 20 H 2.696398 5.386765 5.844901 4.043751 4.658142 21 H 3.443838 5.460743 6.414132 4.634584 5.179890 22 H 3.301803 5.386765 5.844901 4.658143 4.043750 23 H 3.936383 5.460742 6.414132 5.179890 4.634584 16 17 18 19 20 16 H 0.000000 17 H 2.375611 0.000000 18 H 2.499745 4.194486 0.000000 19 H 4.194485 2.499745 4.775607 0.000000 20 H 3.399757 2.450798 4.192053 2.532278 0.000000 21 H 4.378858 3.690084 4.180597 2.510973 1.759819 22 H 2.450797 3.399758 2.532277 4.192053 2.337059 23 H 3.690084 4.378859 2.510974 4.180597 2.926508 21 22 23 21 H 0.000000 22 H 2.926508 0.000000 23 H 2.339474 1.759818 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 -0.731374 1.294555 0.107857 2 6 0 -2.034368 0.777989 -0.570709 3 6 0 -2.034368 -0.777990 -0.570708 4 6 0 -0.731374 -1.294555 0.107859 5 6 0 -0.632219 -0.669374 1.479902 6 6 0 -0.632220 0.669375 1.479901 7 1 0 -0.566535 -1.277763 2.377875 8 1 0 -0.566536 1.277766 2.377874 9 6 0 2.344545 0.000000 0.282760 10 6 0 0.440416 -0.776904 -0.763538 11 6 0 0.440416 0.776903 -0.763538 12 1 0 2.243173 0.000000 1.377822 13 1 0 3.404967 0.000000 0.002791 14 8 0 1.726695 1.143825 -0.272220 15 8 0 1.726695 -1.143825 -0.272220 16 1 0 0.349283 -1.187806 -1.776645 17 1 0 0.349284 1.187805 -1.776646 18 1 0 -0.712560 -2.387803 0.142005 19 1 0 -0.712561 2.387803 0.142002 20 1 0 -2.094662 1.168528 -1.594544 21 1 0 -2.901513 1.169737 -0.030590 22 1 0 -2.094662 -1.168531 -1.594543 23 1 0 -2.901513 -1.169737 -0.030589 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406864 1.1622976 1.0592412 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9066262878 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\2\endo product min B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000088 0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.585709603 A.U. after 7 cycles NFock= 7 Conv=0.41D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002130 0.000024191 -0.000058476 2 6 -0.000011718 0.000031829 0.000011085 3 6 -0.000011719 -0.000031828 0.000011083 4 6 0.000002193 -0.000024171 -0.000058488 5 6 0.000001190 0.000043587 0.000021132 6 6 0.000001342 -0.000043553 0.000021129 7 1 0.000001175 -0.000010905 0.000005528 8 1 0.000001184 0.000010893 0.000005519 9 6 -0.000005376 -0.000000094 -0.000061849 10 6 -0.000055439 0.000082219 -0.000014254 11 6 -0.000055300 -0.000082201 -0.000014197 12 1 0.000010418 -0.000000007 -0.000002434 13 1 0.000015929 -0.000000008 0.000024617 14 8 0.000045060 -0.000011893 0.000043641 15 8 0.000045214 0.000011956 0.000043725 16 1 -0.000008310 0.000006909 0.000005038 17 1 -0.000008362 -0.000006891 0.000005016 18 1 0.000002370 0.000015179 0.000005278 19 1 0.000002382 -0.000015196 0.000005281 20 1 0.000003101 -0.000002692 0.000004416 21 1 0.000009698 -0.000003267 -0.000003599 22 1 0.000003094 0.000002680 0.000004401 23 1 0.000009742 0.000003260 -0.000003591 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082219 RMS 0.000026849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000066750 RMS 0.000011567 Search for a local minimum. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -3.99D-07 DEPred=-3.10D-07 R= 1.29D+00 Trust test= 1.29D+00 RLast= 8.83D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00365 0.00466 0.00625 0.01164 0.01621 Eigenvalues --- 0.01839 0.01963 0.03011 0.03159 0.03710 Eigenvalues --- 0.04255 0.04473 0.04594 0.04838 0.04894 Eigenvalues --- 0.04942 0.05010 0.05543 0.06535 0.06875 Eigenvalues --- 0.07562 0.07568 0.07741 0.07961 0.08391 Eigenvalues --- 0.08443 0.08785 0.09671 0.10147 0.10451 Eigenvalues --- 0.11750 0.12153 0.12472 0.14618 0.16000 Eigenvalues --- 0.16845 0.18528 0.20201 0.24227 0.24778 Eigenvalues --- 0.25541 0.25820 0.27428 0.28067 0.28594 Eigenvalues --- 0.30136 0.32889 0.32903 0.33018 0.33194 Eigenvalues --- 0.33196 0.33230 0.33340 0.33381 0.33899 Eigenvalues --- 0.34502 0.35091 0.35938 0.36216 0.36342 Eigenvalues --- 0.39104 0.39390 0.51261 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-4.15851261D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.13131 -0.03354 -0.18660 0.08300 0.00583 Iteration 1 RMS(Cart)= 0.00014691 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94281 -0.00001 -0.00003 -0.00002 -0.00005 2.94276 R2 2.85542 0.00003 0.00007 0.00005 0.00011 2.85553 R3 2.92779 -0.00001 -0.00002 -0.00005 -0.00007 2.92772 R4 2.06725 -0.00001 -0.00004 -0.00001 -0.00005 2.06720 R5 2.94037 0.00002 0.00000 0.00008 0.00007 2.94045 R6 2.07388 0.00000 -0.00001 0.00000 -0.00001 2.07387 R7 2.06762 -0.00001 -0.00002 -0.00001 -0.00003 2.06758 R8 2.94281 -0.00001 -0.00003 -0.00002 -0.00005 2.94276 R9 2.07388 0.00000 -0.00001 0.00000 -0.00001 2.07387 R10 2.06762 -0.00001 -0.00002 -0.00001 -0.00003 2.06758 R11 2.85542 0.00003 0.00007 0.00005 0.00011 2.85553 R12 2.92779 -0.00001 -0.00002 -0.00005 -0.00007 2.92772 R13 2.06725 -0.00001 -0.00004 -0.00001 -0.00005 2.06720 R14 2.52987 -0.00003 -0.00003 -0.00001 -0.00005 2.52982 R15 2.05347 0.00001 0.00003 0.00000 0.00003 2.05350 R16 2.05347 0.00001 0.00003 0.00000 0.00003 2.05350 R17 2.07821 0.00000 -0.00010 0.00009 -0.00001 2.07820 R18 2.07257 0.00001 -0.00005 0.00008 0.00002 2.07259 R19 2.67119 -0.00002 0.00005 -0.00009 -0.00004 2.67115 R20 2.67119 -0.00002 0.00005 -0.00009 -0.00004 2.67115 R21 2.93627 -0.00007 -0.00021 -0.00013 -0.00034 2.93593 R22 2.69280 0.00006 0.00012 0.00004 0.00016 2.69296 R23 2.07314 -0.00001 -0.00004 0.00003 -0.00002 2.07312 R24 2.69280 0.00006 0.00012 0.00004 0.00016 2.69296 R25 2.07314 -0.00001 -0.00004 0.00003 -0.00002 2.07312 A1 1.88949 0.00000 -0.00001 0.00001 0.00000 1.88949 A2 1.85139 0.00000 0.00007 0.00000 0.00008 1.85146 A3 1.93852 0.00000 0.00000 0.00004 0.00004 1.93856 A4 1.89952 -0.00001 -0.00003 -0.00005 -0.00008 1.89944 A5 1.96494 0.00000 -0.00002 -0.00003 -0.00005 1.96488 A6 1.91607 0.00000 -0.00002 0.00003 0.00001 1.91608 A7 1.90891 -0.00001 -0.00002 0.00000 -0.00002 1.90889 A8 1.91181 0.00000 -0.00002 0.00001 -0.00001 1.91179 A9 1.90632 0.00000 0.00003 -0.00002 0.00001 1.90632 A10 1.93463 0.00000 0.00001 -0.00002 -0.00001 1.93462 A11 1.93697 0.00001 0.00004 0.00000 0.00003 1.93700 A12 1.86458 0.00000 -0.00003 0.00004 0.00001 1.86460 A13 1.90891 -0.00001 -0.00002 0.00000 -0.00002 1.90889 A14 1.93463 0.00000 0.00001 -0.00002 -0.00001 1.93462 A15 1.93697 0.00001 0.00004 0.00000 0.00003 1.93700 A16 1.91181 0.00000 -0.00002 0.00001 -0.00001 1.91179 A17 1.90632 0.00000 0.00003 -0.00002 0.00001 1.90632 A18 1.86458 0.00000 -0.00003 0.00004 0.00001 1.86460 A19 1.88949 0.00000 -0.00001 0.00001 0.00000 1.88949 A20 1.85139 0.00000 0.00007 0.00000 0.00008 1.85146 A21 1.93852 0.00000 0.00000 0.00004 0.00004 1.93856 A22 1.89952 -0.00001 -0.00003 -0.00005 -0.00008 1.89944 A23 1.96494 0.00000 -0.00002 -0.00003 -0.00005 1.96488 A24 1.91607 0.00000 -0.00002 0.00003 0.00001 1.91608 A25 1.99736 0.00000 -0.00003 0.00000 -0.00002 1.99734 A26 2.12079 0.00000 -0.00007 0.00001 -0.00005 2.12074 A27 2.16503 0.00001 0.00010 -0.00002 0.00008 2.16511 A28 1.99736 0.00000 -0.00003 0.00000 -0.00003 1.99734 A29 2.12079 0.00000 -0.00007 0.00001 -0.00005 2.12074 A30 2.16503 0.00001 0.00010 -0.00002 0.00008 2.16511 A31 1.92123 -0.00002 0.00007 -0.00022 -0.00015 1.92108 A32 1.92907 0.00000 -0.00008 0.00000 -0.00008 1.92899 A33 1.92907 0.00000 -0.00008 0.00000 -0.00008 1.92899 A34 1.89905 0.00002 0.00003 0.00011 0.00014 1.89919 A35 1.89905 0.00002 0.00003 0.00011 0.00014 1.89919 A36 1.88556 -0.00002 0.00004 0.00001 0.00005 1.88561 A37 1.91146 0.00001 0.00002 0.00004 0.00005 1.91152 A38 1.98532 0.00000 0.00000 -0.00010 -0.00011 1.98522 A39 1.90861 -0.00001 -0.00001 -0.00003 -0.00003 1.90858 A40 1.83122 0.00000 0.00006 0.00000 0.00005 1.83128 A41 1.95471 0.00000 -0.00006 0.00002 -0.00004 1.95466 A42 1.87229 0.00001 0.00000 0.00008 0.00008 1.87237 A43 1.91146 0.00001 0.00002 0.00004 0.00005 1.91152 A44 1.98532 0.00000 0.00000 -0.00010 -0.00011 1.98522 A45 1.90861 -0.00001 -0.00001 -0.00003 -0.00003 1.90858 A46 1.83122 0.00000 0.00006 0.00000 0.00005 1.83128 A47 1.95471 0.00000 -0.00006 0.00002 -0.00004 1.95466 A48 1.87229 0.00001 0.00000 0.00008 0.00008 1.87237 A49 1.89818 0.00001 0.00002 0.00006 0.00008 1.89825 A50 1.89818 0.00001 0.00002 0.00006 0.00008 1.89825 D1 -0.95471 -0.00001 -0.00005 0.00001 -0.00004 -0.95475 D2 -3.07828 0.00000 -0.00004 0.00003 -0.00001 -3.07828 D3 1.16828 0.00000 0.00000 -0.00001 -0.00002 1.16827 D4 1.08160 -0.00001 -0.00005 -0.00005 -0.00010 1.08150 D5 -1.04197 0.00000 -0.00004 -0.00002 -0.00006 -1.04203 D6 -3.07860 0.00000 0.00000 -0.00007 -0.00007 -3.07867 D7 -3.12044 0.00000 -0.00003 0.00002 -0.00001 -3.12045 D8 1.03918 0.00000 -0.00002 0.00004 0.00003 1.03921 D9 -0.99745 0.00000 0.00002 0.00000 0.00002 -0.99743 D10 1.00791 0.00001 0.00005 -0.00001 0.00004 1.00795 D11 -2.13453 0.00000 -0.00003 0.00005 0.00002 -2.13452 D12 -0.99704 0.00001 -0.00002 0.00001 -0.00001 -0.99705 D13 2.14370 0.00000 -0.00010 0.00007 -0.00003 2.14366 D14 -3.12545 0.00001 0.00004 0.00003 0.00007 -3.12539 D15 0.01529 0.00000 -0.00004 0.00008 0.00004 0.01533 D16 -1.08329 0.00000 0.00003 0.00002 0.00004 -1.08325 D17 -3.12585 0.00000 -0.00005 0.00006 0.00001 -3.12584 D18 1.06475 0.00000 -0.00004 0.00004 0.00000 1.06476 D19 0.94626 0.00000 0.00005 0.00000 0.00005 0.94630 D20 -1.09630 0.00000 -0.00003 0.00005 0.00001 -1.09629 D21 3.09430 0.00000 -0.00002 0.00003 0.00001 3.09431 D22 3.10406 0.00000 -0.00001 -0.00005 -0.00006 3.10400 D23 1.06150 0.00000 -0.00009 -0.00001 -0.00009 1.06141 D24 -1.03108 0.00000 -0.00007 -0.00003 -0.00010 -1.03118 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -2.10975 0.00000 0.00003 0.00000 0.00004 -2.10971 D27 2.10440 0.00000 0.00004 -0.00003 0.00001 2.10441 D28 2.10975 0.00000 -0.00003 0.00000 -0.00004 2.10971 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.06904 0.00000 0.00001 -0.00004 -0.00003 -2.06907 D31 -2.10440 0.00000 -0.00004 0.00003 -0.00001 -2.10441 D32 2.06904 0.00000 -0.00001 0.00004 0.00003 2.06907 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 0.95471 0.00001 0.00005 -0.00001 0.00004 0.95475 D35 -1.08160 0.00001 0.00005 0.00004 0.00010 -1.08150 D36 3.12044 0.00000 0.00003 -0.00002 0.00001 3.12045 D37 3.07828 0.00000 0.00004 -0.00003 0.00001 3.07828 D38 1.04197 0.00000 0.00004 0.00002 0.00006 1.04203 D39 -1.03918 0.00000 0.00002 -0.00004 -0.00003 -1.03921 D40 -1.16828 0.00000 0.00000 0.00001 0.00002 -1.16827 D41 3.07860 0.00000 0.00000 0.00007 0.00007 3.07867 D42 0.99745 0.00000 -0.00002 0.00000 -0.00002 0.99743 D43 -1.00791 -0.00001 -0.00005 0.00001 -0.00004 -1.00795 D44 2.13453 0.00000 0.00003 -0.00005 -0.00002 2.13452 D45 0.99705 -0.00001 0.00002 -0.00001 0.00001 0.99705 D46 -2.14370 0.00000 0.00010 -0.00007 0.00003 -2.14366 D47 3.12545 -0.00001 -0.00004 -0.00003 -0.00007 3.12538 D48 -0.01529 0.00000 0.00004 -0.00008 -0.00004 -0.01533 D49 1.08329 0.00000 -0.00003 -0.00002 -0.00004 1.08325 D50 3.12585 0.00000 0.00005 -0.00006 -0.00001 3.12584 D51 -1.06475 0.00000 0.00004 -0.00004 0.00000 -1.06475 D52 -0.94625 0.00000 -0.00005 0.00000 -0.00005 -0.94630 D53 1.09630 0.00000 0.00003 -0.00005 -0.00001 1.09629 D54 -3.09430 0.00000 0.00002 -0.00003 -0.00001 -3.09431 D55 -3.10406 0.00000 0.00001 0.00005 0.00006 -3.10400 D56 -1.06150 0.00000 0.00008 0.00001 0.00009 -1.06141 D57 1.03108 0.00000 0.00007 0.00003 0.00010 1.03118 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 -3.14072 0.00000 0.00008 -0.00005 0.00003 -3.14069 D60 3.14072 0.00000 -0.00008 0.00005 -0.00003 3.14069 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 -1.73775 0.00000 -0.00030 -0.00028 -0.00059 -1.73834 D63 2.43389 0.00001 -0.00036 -0.00008 -0.00044 2.43345 D64 0.37486 -0.00001 -0.00043 -0.00027 -0.00070 0.37416 D65 1.73775 0.00000 0.00030 0.00028 0.00059 1.73834 D66 -2.43389 -0.00001 0.00036 0.00008 0.00044 -2.43345 D67 -0.37486 0.00001 0.00043 0.00027 0.00070 -0.37416 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.13730 0.00000 0.00004 -0.00010 -0.00007 2.13724 D70 -2.12051 0.00000 0.00003 0.00000 0.00003 -2.12047 D71 -2.13731 0.00000 -0.00004 0.00010 0.00007 -2.13724 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 2.02537 0.00000 0.00000 0.00010 0.00010 2.02547 D74 2.12051 0.00000 -0.00003 0.00000 -0.00003 2.12047 D75 -2.02537 0.00000 0.00000 -0.00010 -0.00010 -2.02547 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 -1.86415 -0.00001 -0.00031 -0.00015 -0.00045 -1.86460 D78 0.22451 0.00000 -0.00025 -0.00016 -0.00041 0.22410 D79 2.30602 -0.00001 -0.00029 -0.00011 -0.00040 2.30562 D80 1.86415 0.00001 0.00031 0.00015 0.00045 1.86460 D81 -0.22451 0.00000 0.00025 0.00016 0.00041 -0.22410 D82 -2.30602 0.00001 0.00029 0.00011 0.00040 -2.30562 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001213 0.001800 YES RMS Displacement 0.000147 0.001200 YES Predicted change in Energy=-4.960203D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5573 -DE/DX = 0.0 ! ! R2 R(1,6) 1.511 -DE/DX = 0.0 ! ! R3 R(1,11) 1.5493 -DE/DX = 0.0 ! ! R4 R(1,19) 1.0939 -DE/DX = 0.0 ! ! R5 R(2,3) 1.556 -DE/DX = 0.0 ! ! R6 R(2,20) 1.0974 -DE/DX = 0.0 ! ! R7 R(2,21) 1.0941 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5573 -DE/DX = 0.0 ! ! R9 R(3,22) 1.0974 -DE/DX = 0.0 ! ! R10 R(3,23) 1.0941 -DE/DX = 0.0 ! ! R11 R(4,5) 1.511 -DE/DX = 0.0 ! ! R12 R(4,10) 1.5493 -DE/DX = 0.0 ! ! R13 R(4,18) 1.0939 -DE/DX = 0.0 ! ! R14 R(5,6) 1.3387 -DE/DX = 0.0 ! ! R15 R(5,7) 1.0866 -DE/DX = 0.0 ! ! R16 R(6,8) 1.0866 -DE/DX = 0.0 ! ! R17 R(9,12) 1.0997 -DE/DX = 0.0 ! ! R18 R(9,13) 1.0968 -DE/DX = 0.0 ! ! R19 R(9,14) 1.4135 -DE/DX = 0.0 ! ! R20 R(9,15) 1.4135 -DE/DX = 0.0 ! ! R21 R(10,11) 1.5538 -DE/DX = -0.0001 ! ! R22 R(10,15) 1.425 -DE/DX = 0.0001 ! ! R23 R(10,16) 1.0971 -DE/DX = 0.0 ! ! R24 R(11,14) 1.425 -DE/DX = 0.0001 ! ! R25 R(11,17) 1.0971 -DE/DX = 0.0 ! ! A1 A(2,1,6) 108.2597 -DE/DX = 0.0 ! ! A2 A(2,1,11) 106.0767 -DE/DX = 0.0 ! ! A3 A(2,1,19) 111.069 -DE/DX = 0.0 ! ! A4 A(6,1,11) 108.8346 -DE/DX = 0.0 ! ! A5 A(6,1,19) 112.5825 -DE/DX = 0.0 ! ! A6 A(11,1,19) 109.7826 -DE/DX = 0.0 ! ! A7 A(1,2,3) 109.3728 -DE/DX = 0.0 ! ! A8 A(1,2,20) 109.5384 -DE/DX = 0.0 ! ! A9 A(1,2,21) 109.2239 -DE/DX = 0.0 ! ! A10 A(3,2,20) 110.8463 -DE/DX = 0.0 ! ! A11 A(3,2,21) 110.98 -DE/DX = 0.0 ! ! A12 A(20,2,21) 106.8328 -DE/DX = 0.0 ! ! A13 A(2,3,4) 109.3728 -DE/DX = 0.0 ! ! A14 A(2,3,22) 110.8463 -DE/DX = 0.0 ! ! A15 A(2,3,23) 110.98 -DE/DX = 0.0 ! ! A16 A(4,3,22) 109.5384 -DE/DX = 0.0 ! ! A17 A(4,3,23) 109.2239 -DE/DX = 0.0 ! ! A18 A(22,3,23) 106.8328 -DE/DX = 0.0 ! ! A19 A(3,4,5) 108.2597 -DE/DX = 0.0 ! ! A20 A(3,4,10) 106.0766 -DE/DX = 0.0 ! ! A21 A(3,4,18) 111.069 -DE/DX = 0.0 ! ! A22 A(5,4,10) 108.8346 -DE/DX = 0.0 ! ! A23 A(5,4,18) 112.5825 -DE/DX = 0.0 ! ! A24 A(10,4,18) 109.7826 -DE/DX = 0.0 ! ! A25 A(4,5,6) 114.4404 -DE/DX = 0.0 ! ! A26 A(4,5,7) 121.5123 -DE/DX = 0.0 ! ! A27 A(6,5,7) 124.0473 -DE/DX = 0.0 ! ! A28 A(1,6,5) 114.4404 -DE/DX = 0.0 ! ! A29 A(1,6,8) 121.5123 -DE/DX = 0.0 ! ! A30 A(5,6,8) 124.0473 -DE/DX = 0.0 ! ! A31 A(12,9,13) 110.0785 -DE/DX = 0.0 ! ! A32 A(12,9,14) 110.5275 -DE/DX = 0.0 ! ! A33 A(12,9,15) 110.5275 -DE/DX = 0.0 ! ! A34 A(13,9,14) 108.8076 -DE/DX = 0.0 ! ! A35 A(13,9,15) 108.8076 -DE/DX = 0.0 ! ! A36 A(14,9,15) 108.0348 -DE/DX = 0.0 ! ! A37 A(4,10,11) 109.5188 -DE/DX = 0.0 ! ! A38 A(4,10,15) 113.7506 -DE/DX = 0.0 ! ! A39 A(4,10,16) 109.3555 -DE/DX = 0.0 ! ! A40 A(11,10,15) 104.9214 -DE/DX = 0.0 ! ! A41 A(11,10,16) 111.9965 -DE/DX = 0.0 ! ! A42 A(15,10,16) 107.2744 -DE/DX = 0.0 ! ! A43 A(1,11,10) 109.5188 -DE/DX = 0.0 ! ! A44 A(1,11,14) 113.7506 -DE/DX = 0.0 ! ! A45 A(1,11,17) 109.3555 -DE/DX = 0.0 ! ! A46 A(10,11,14) 104.9214 -DE/DX = 0.0 ! ! A47 A(10,11,17) 111.9965 -DE/DX = 0.0 ! ! A48 A(14,11,17) 107.2743 -DE/DX = 0.0 ! ! A49 A(9,14,11) 108.7575 -DE/DX = 0.0 ! ! A50 A(9,15,10) 108.7575 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -54.7007 -DE/DX = 0.0 ! ! D2 D(6,1,2,20) -176.3722 -DE/DX = 0.0 ! ! D3 D(6,1,2,21) 66.9377 -DE/DX = 0.0 ! ! D4 D(11,1,2,3) 61.971 -DE/DX = 0.0 ! ! D5 D(11,1,2,20) -59.7006 -DE/DX = 0.0 ! ! D6 D(11,1,2,21) -176.3907 -DE/DX = 0.0 ! ! D7 D(19,1,2,3) -178.7878 -DE/DX = 0.0 ! ! D8 D(19,1,2,20) 59.5406 -DE/DX = 0.0 ! ! D9 D(19,1,2,21) -57.1495 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 57.749 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -122.2998 -DE/DX = 0.0 ! ! D12 D(11,1,6,5) -57.1264 -DE/DX = 0.0 ! ! D13 D(11,1,6,8) 122.8248 -DE/DX = 0.0 ! ! D14 D(19,1,6,5) -179.0751 -DE/DX = 0.0 ! ! D15 D(19,1,6,8) 0.8761 -DE/DX = 0.0 ! ! D16 D(2,1,11,10) -62.068 -DE/DX = 0.0 ! ! D17 D(2,1,11,14) -179.0979 -DE/DX = 0.0 ! ! D18 D(2,1,11,17) 61.0057 -DE/DX = 0.0 ! ! D19 D(6,1,11,10) 54.2164 -DE/DX = 0.0 ! ! D20 D(6,1,11,14) -62.8135 -DE/DX = 0.0 ! ! D21 D(6,1,11,17) 177.2902 -DE/DX = 0.0 ! ! D22 D(19,1,11,10) 177.8495 -DE/DX = 0.0 ! ! D23 D(19,1,11,14) 60.8196 -DE/DX = 0.0 ! ! D24 D(19,1,11,17) -59.0767 -DE/DX = 0.0 ! ! D25 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D26 D(1,2,3,22) -120.8797 -DE/DX = 0.0 ! ! D27 D(1,2,3,23) 120.5731 -DE/DX = 0.0 ! ! D28 D(20,2,3,4) 120.8797 -DE/DX = 0.0 ! ! D29 D(20,2,3,22) 0.0 -DE/DX = 0.0 ! ! D30 D(20,2,3,23) -118.5473 -DE/DX = 0.0 ! ! D31 D(21,2,3,4) -120.5731 -DE/DX = 0.0 ! ! D32 D(21,2,3,22) 118.5473 -DE/DX = 0.0 ! ! D33 D(21,2,3,23) 0.0 -DE/DX = 0.0 ! ! D34 D(2,3,4,5) 54.7007 -DE/DX = 0.0 ! ! D35 D(2,3,4,10) -61.971 -DE/DX = 0.0 ! ! D36 D(2,3,4,18) 178.7878 -DE/DX = 0.0 ! ! D37 D(22,3,4,5) 176.3722 -DE/DX = 0.0 ! ! D38 D(22,3,4,10) 59.7006 -DE/DX = 0.0 ! ! D39 D(22,3,4,18) -59.5406 -DE/DX = 0.0 ! ! D40 D(23,3,4,5) -66.9376 -DE/DX = 0.0 ! ! D41 D(23,3,4,10) 176.3907 -DE/DX = 0.0 ! ! D42 D(23,3,4,18) 57.1495 -DE/DX = 0.0 ! ! D43 D(3,4,5,6) -57.7489 -DE/DX = 0.0 ! ! D44 D(3,4,5,7) 122.2998 -DE/DX = 0.0 ! ! D45 D(10,4,5,6) 57.1265 -DE/DX = 0.0 ! ! D46 D(10,4,5,7) -122.8248 -DE/DX = 0.0 ! ! D47 D(18,4,5,6) 179.0752 -DE/DX = 0.0 ! ! D48 D(18,4,5,7) -0.8761 -DE/DX = 0.0 ! ! D49 D(3,4,10,11) 62.0681 -DE/DX = 0.0 ! ! D50 D(3,4,10,15) 179.098 -DE/DX = 0.0 ! ! D51 D(3,4,10,16) -61.0057 -DE/DX = 0.0 ! ! D52 D(5,4,10,11) -54.2164 -DE/DX = 0.0 ! ! D53 D(5,4,10,15) 62.8135 -DE/DX = 0.0 ! ! D54 D(5,4,10,16) -177.2901 -DE/DX = 0.0 ! ! D55 D(18,4,10,11) -177.8495 -DE/DX = 0.0 ! ! D56 D(18,4,10,15) -60.8196 -DE/DX = 0.0 ! ! D57 D(18,4,10,16) 59.0767 -DE/DX = 0.0 ! ! D58 D(4,5,6,1) -0.0001 -DE/DX = 0.0 ! ! D59 D(4,5,6,8) -179.9499 -DE/DX = 0.0 ! ! D60 D(7,5,6,1) 179.9499 -DE/DX = 0.0 ! ! D61 D(7,5,6,8) 0.0 -DE/DX = 0.0 ! ! D62 D(12,9,14,11) -99.5656 -DE/DX = 0.0 ! ! D63 D(13,9,14,11) 139.4514 -DE/DX = 0.0 ! ! D64 D(15,9,14,11) 21.478 -DE/DX = 0.0 ! ! D65 D(12,9,15,10) 99.5656 -DE/DX = 0.0 ! ! D66 D(13,9,15,10) -139.4515 -DE/DX = 0.0 ! ! D67 D(14,9,15,10) -21.4781 -DE/DX = 0.0 ! ! D68 D(4,10,11,1) 0.0 -DE/DX = 0.0 ! ! D69 D(4,10,11,14) 122.4585 -DE/DX = 0.0 ! ! D70 D(4,10,11,17) -121.4961 -DE/DX = 0.0 ! ! D71 D(15,10,11,1) -122.4586 -DE/DX = 0.0 ! ! D72 D(15,10,11,14) 0.0 -DE/DX = 0.0 ! ! D73 D(15,10,11,17) 116.0453 -DE/DX = 0.0 ! ! D74 D(16,10,11,1) 121.496 -DE/DX = 0.0 ! ! D75 D(16,10,11,14) -116.0454 -DE/DX = 0.0 ! ! D76 D(16,10,11,17) -0.0001 -DE/DX = 0.0 ! ! D77 D(4,10,15,9) -106.8079 -DE/DX = 0.0 ! ! D78 D(11,10,15,9) 12.8637 -DE/DX = 0.0 ! ! D79 D(16,10,15,9) 132.1253 -DE/DX = 0.0 ! ! D80 D(1,11,14,9) 106.808 -DE/DX = 0.0 ! ! D81 D(10,11,14,9) -12.8636 -DE/DX = 0.0 ! ! D82 D(17,11,14,9) -132.1253 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.733163 1.294540 0.115501 2 6 0 -2.039123 0.777946 -0.557318 3 6 0 -2.039093 -0.778033 -0.557311 4 6 0 -0.733113 -1.294570 0.115513 5 6 0 -0.627929 -0.669381 1.487104 6 6 0 -0.627955 0.669368 1.487098 7 1 0 -0.558279 -1.277765 2.384782 8 1 0 -0.558329 1.277763 2.384770 9 6 0 2.343521 0.000044 0.276861 10 6 0 0.434817 -0.776900 -0.761037 11 6 0 0.434788 0.776907 -0.761044 12 1 0 2.246973 0.000047 1.372359 13 1 0 3.402700 0.000063 -0.007775 14 8 0 1.723211 1.143855 -0.275397 15 8 0 1.723255 -1.143795 -0.275388 16 1 0 0.339232 -1.187809 -1.773732 17 1 0 0.339188 1.187803 -1.773742 18 1 0 -0.714129 -2.387818 0.149581 19 1 0 -0.714221 2.387789 0.149559 20 1 0 -2.103933 1.168480 -1.580879 21 1 0 -2.903888 1.169680 -0.013387 22 1 0 -2.103888 -1.168579 -1.580868 23 1 0 -2.903844 -1.169794 -0.013376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557269 0.000000 3 C 2.540411 1.555979 0.000000 4 C 2.589111 2.540411 1.557269 0.000000 5 C 2.397781 2.875046 2.486528 1.511022 0.000000 6 C 1.511022 2.486528 2.875045 2.397781 1.338749 7 H 3.434673 3.882628 3.331434 2.276055 1.086650 8 H 2.276055 3.331433 3.882628 3.434672 2.145232 9 C 3.341818 4.528637 4.528637 3.341817 3.277550 10 C 2.534436 2.929066 2.482285 1.549318 2.489002 11 C 1.549318 2.482285 2.929066 2.534436 2.876680 12 H 3.483765 4.764389 4.764389 3.483764 2.954042 13 H 4.335462 5.524540 5.524540 4.335462 4.350723 14 O 2.491843 3.790584 4.234154 3.483139 3.452839 15 O 3.483140 4.234154 3.790584 2.491843 2.976493 16 H 3.298680 3.316689 2.702596 2.174987 3.440526 17 H 2.174988 2.702597 3.316690 3.298680 3.875250 18 H 3.682565 3.503909 2.201507 1.093943 2.179317 19 H 1.093943 2.201507 3.503909 3.682565 3.338078 20 H 2.184630 1.097449 2.200184 3.289911 3.868959 21 H 2.178130 1.094137 2.199388 3.286550 3.288405 22 H 3.289911 2.200184 1.097449 2.184630 3.440946 23 H 3.286549 2.199388 1.094137 2.178130 2.771578 6 7 8 9 10 6 C 0.000000 7 H 2.145232 0.000000 8 H 1.086650 2.555529 0.000000 9 C 3.277551 3.807436 3.807437 0.000000 10 C 2.876680 3.336657 3.886397 2.307385 0.000000 11 C 2.489002 3.886397 3.336657 2.307385 1.553807 12 H 2.954043 3.244572 3.244573 1.099744 2.904985 13 H 4.350724 4.800680 4.800681 1.096758 3.159020 14 O 2.976493 4.259811 3.507113 1.413534 2.363283 15 O 3.452840 3.507114 4.259813 1.413534 1.424970 16 H 3.875250 4.255215 4.917092 3.103724 1.097056 17 H 3.440526 4.917092 4.255215 3.103723 2.212413 18 H 3.338077 2.500525 4.296141 3.881663 2.178155 19 H 2.179317 4.296141 2.500525 3.881664 3.487797 20 H 3.440946 4.909138 4.257606 4.959465 3.301802 21 H 2.771577 4.152480 3.356261 5.384013 3.936383 22 H 3.868959 4.257606 4.909137 4.959465 2.696398 23 H 3.288405 3.356262 4.152479 5.384013 3.443838 11 12 13 14 15 11 C 0.000000 12 H 2.904985 0.000000 13 H 3.159020 1.800132 0.000000 14 O 1.424970 2.073095 2.049528 0.000000 15 O 2.363283 2.073095 2.049528 2.287650 0.000000 16 H 2.212413 3.866312 3.730212 3.097912 2.040218 17 H 1.097056 3.866311 3.730211 2.040218 3.097911 18 H 3.487797 3.995649 4.761829 4.312070 2.769302 19 H 2.178155 3.995650 4.761830 2.769302 4.312070 20 H 2.696398 5.386765 5.844901 4.043751 4.658142 21 H 3.443838 5.460743 6.414132 4.634584 5.179890 22 H 3.301803 5.386765 5.844901 4.658143 4.043750 23 H 3.936383 5.460742 6.414132 5.179890 4.634584 16 17 18 19 20 16 H 0.000000 17 H 2.375611 0.000000 18 H 2.499745 4.194486 0.000000 19 H 4.194485 2.499745 4.775607 0.000000 20 H 3.399757 2.450798 4.192053 2.532278 0.000000 21 H 4.378858 3.690084 4.180597 2.510973 1.759819 22 H 2.450797 3.399758 2.532277 4.192053 2.337059 23 H 3.690084 4.378859 2.510974 4.180597 2.926508 21 22 23 21 H 0.000000 22 H 2.926508 0.000000 23 H 2.339474 1.759818 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 -0.731374 1.294555 0.107857 2 6 0 -2.034368 0.777989 -0.570709 3 6 0 -2.034368 -0.777990 -0.570708 4 6 0 -0.731374 -1.294555 0.107859 5 6 0 -0.632219 -0.669374 1.479902 6 6 0 -0.632220 0.669375 1.479901 7 1 0 -0.566535 -1.277763 2.377875 8 1 0 -0.566536 1.277766 2.377874 9 6 0 2.344545 0.000000 0.282760 10 6 0 0.440416 -0.776904 -0.763538 11 6 0 0.440416 0.776903 -0.763538 12 1 0 2.243173 0.000000 1.377822 13 1 0 3.404967 0.000000 0.002791 14 8 0 1.726695 1.143825 -0.272220 15 8 0 1.726695 -1.143825 -0.272220 16 1 0 0.349283 -1.187806 -1.776645 17 1 0 0.349284 1.187805 -1.776646 18 1 0 -0.712560 -2.387803 0.142005 19 1 0 -0.712561 2.387803 0.142002 20 1 0 -2.094662 1.168528 -1.594544 21 1 0 -2.901513 1.169737 -0.030590 22 1 0 -2.094662 -1.168531 -1.594543 23 1 0 -2.901513 -1.169737 -0.030589 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406864 1.1622976 1.0592412 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14800 -19.14800 -10.27034 -10.23773 -10.23754 Alpha occ. eigenvalues -- -10.19232 -10.19229 -10.18888 -10.18870 -10.18219 Alpha occ. eigenvalues -- -10.18134 -1.07900 -0.98864 -0.86326 -0.75195 Alpha occ. eigenvalues -- -0.75089 -0.74210 -0.63941 -0.61384 -0.59422 Alpha occ. eigenvalues -- -0.59284 -0.52868 -0.49917 -0.49711 -0.48278 Alpha occ. eigenvalues -- -0.46344 -0.43817 -0.42541 -0.41012 -0.40008 Alpha occ. eigenvalues -- -0.39243 -0.38053 -0.37714 -0.34871 -0.34494 Alpha occ. eigenvalues -- -0.32557 -0.30906 -0.30232 -0.26194 -0.25765 Alpha occ. eigenvalues -- -0.23218 Alpha virt. eigenvalues -- 0.01747 0.07617 0.09739 0.11676 0.12680 Alpha virt. eigenvalues -- 0.13942 0.14529 0.14550 0.16194 0.16358 Alpha virt. eigenvalues -- 0.16520 0.18413 0.18544 0.19513 0.20679 Alpha virt. eigenvalues -- 0.21161 0.22474 0.22840 0.23841 0.23983 Alpha virt. eigenvalues -- 0.25682 0.28436 0.31690 0.34493 0.41231 Alpha virt. eigenvalues -- 0.41458 0.48269 0.50701 0.52716 0.53560 Alpha virt. eigenvalues -- 0.54080 0.55994 0.56469 0.58144 0.59631 Alpha virt. eigenvalues -- 0.60763 0.61680 0.63709 0.63901 0.65524 Alpha virt. eigenvalues -- 0.68625 0.68655 0.70834 0.73029 0.75259 Alpha virt. eigenvalues -- 0.79419 0.80298 0.81774 0.82567 0.83885 Alpha virt. eigenvalues -- 0.84188 0.85425 0.85602 0.85728 0.87661 Alpha virt. eigenvalues -- 0.88861 0.88950 0.89936 0.91902 0.93155 Alpha virt. eigenvalues -- 0.94839 0.96236 0.96405 0.97722 1.00864 Alpha virt. eigenvalues -- 1.07007 1.10732 1.10840 1.14720 1.17860 Alpha virt. eigenvalues -- 1.19558 1.21593 1.27200 1.28479 1.30088 Alpha virt. eigenvalues -- 1.38527 1.39304 1.47962 1.49597 1.50325 Alpha virt. eigenvalues -- 1.56647 1.61879 1.63617 1.68134 1.70706 Alpha virt. eigenvalues -- 1.70786 1.71253 1.74657 1.74988 1.76173 Alpha virt. eigenvalues -- 1.79894 1.83462 1.85149 1.86530 1.87803 Alpha virt. eigenvalues -- 1.92831 1.95743 1.95929 1.99932 2.01307 Alpha virt. eigenvalues -- 2.02660 2.04321 2.04576 2.05992 2.11050 Alpha virt. eigenvalues -- 2.11796 2.13719 2.21859 2.22234 2.24537 Alpha virt. eigenvalues -- 2.25094 2.28207 2.28517 2.31064 2.36417 Alpha virt. eigenvalues -- 2.41737 2.42058 2.44679 2.45427 2.48378 Alpha virt. eigenvalues -- 2.49438 2.54686 2.58989 2.63036 2.66728 Alpha virt. eigenvalues -- 2.67462 2.69678 2.69986 2.70300 2.74316 Alpha virt. eigenvalues -- 2.81970 2.84354 2.87859 2.88833 2.93728 Alpha virt. eigenvalues -- 2.97039 3.14581 4.02867 4.18226 4.20414 Alpha virt. eigenvalues -- 4.27530 4.29375 4.41846 4.42206 4.56475 Alpha virt. eigenvalues -- 4.57010 4.72382 4.98117 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14800 -19.14800 -10.27034 -10.23773 -10.23754 1 1 C 1S -0.00001 0.00001 0.00004 0.00138 -0.00137 2 2S -0.00005 0.00006 0.00017 -0.00022 0.00041 3 2PX -0.00004 0.00005 -0.00002 -0.00008 -0.00020 4 2PY 0.00002 -0.00001 -0.00003 0.00004 -0.00002 5 2PZ -0.00001 0.00001 0.00001 -0.00002 0.00029 6 3S -0.00011 -0.00001 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3PY 0.27957 167 3PZ 0.00000 0.36459 168 4XX 0.00000 0.00000 0.00111 169 4YY 0.00000 0.00000 -0.00010 0.00279 170 4ZZ 0.00000 0.00000 -0.00001 -0.00003 0.00070 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 -0.00506 0.00002 0.00000 0.00007 175 2S 0.00002 -0.02121 0.00001 0.00001 0.00059 176 17 H 1S 0.00004 0.00000 0.00000 0.00000 0.00000 177 2S 0.00124 -0.00012 0.00001 0.00002 -0.00001 178 18 H 1S -0.00002 0.00000 0.00000 0.00000 0.00000 179 2S 0.00111 0.00004 -0.00005 -0.00002 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S -0.00004 0.00000 0.00000 0.00000 0.00000 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 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 171 172 173 174 175 171 4XY 0.00149 172 4XZ 0.00000 0.00051 173 4YZ 0.00000 0.00000 0.00133 174 16 H 1S 0.00000 0.00009 0.00000 0.22177 175 2S 0.00000 0.00013 0.00001 0.11748 0.17058 176 17 H 1S 0.00000 0.00000 0.00000 -0.00002 -0.00097 177 2S 0.00000 -0.00001 -0.00001 -0.00097 -0.00360 178 18 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00055 179 2S 0.00000 0.00000 0.00000 -0.00061 -0.00277 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00000 0.00000 -0.00019 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00002 183 2S 0.00000 0.00000 0.00000 -0.00001 -0.00041 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S 0.00000 0.00000 0.00000 0.00000 0.00002 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00053 187 2S 0.00000 0.00000 0.00000 0.00061 0.00540 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 -0.00023 176 177 178 179 180 176 17 H 1S 0.22177 177 2S 0.11748 0.17058 178 18 H 1S 0.00000 0.00000 0.21796 179 2S 0.00000 -0.00019 0.11434 0.16020 180 19 H 1S -0.00001 -0.00055 0.00000 0.00000 0.21796 181 2S -0.00061 -0.00277 0.00000 0.00000 0.11434 182 20 H 1S 0.00000 0.00053 0.00000 0.00000 0.00000 183 2S 0.00061 0.00540 0.00000 -0.00015 -0.00032 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 185 2S 0.00000 -0.00023 0.00000 -0.00013 -0.00046 186 22 H 1S 0.00000 -0.00002 0.00000 -0.00028 0.00000 187 2S -0.00001 -0.00041 -0.00032 -0.00125 0.00000 188 23 H 1S 0.00000 0.00000 -0.00001 -0.00037 0.00000 189 2S 0.00000 0.00002 -0.00046 -0.00173 0.00000 181 182 183 184 185 181 2S 0.16020 182 20 H 1S -0.00028 0.21524 183 2S -0.00125 0.11416 0.16241 184 21 H 1S -0.00037 -0.00049 -0.00776 0.21494 185 2S -0.00173 -0.00717 -0.02136 0.11019 0.14807 186 22 H 1S 0.00000 -0.00003 -0.00142 0.00000 0.00037 187 2S -0.00015 -0.00142 -0.00581 0.00034 0.00357 188 23 H 1S 0.00000 0.00000 0.00034 -0.00004 -0.00158 189 2S -0.00013 0.00037 0.00357 -0.00158 -0.00666 186 187 188 189 186 22 H 1S 0.21524 187 2S 0.11416 0.16241 188 23 H 1S -0.00049 -0.00776 0.21494 189 2S -0.00717 -0.02136 0.11019 0.14807 Gross orbital populations: 1 1 1 C 1S 1.99291 2 2S 0.68139 3 2PX 0.68370 4 2PY 0.72317 5 2PZ 0.69257 6 3S 0.58887 7 3PX 0.23186 8 3PY 0.29443 9 3PZ 0.23490 10 4XX -0.00571 11 4YY 0.01097 12 4ZZ -0.00379 13 4XY 0.00546 14 4XZ 0.01077 15 4YZ 0.00647 16 2 C 1S 1.99223 17 2S 0.68010 18 2PX 0.69711 19 2PY 0.68298 20 2PZ 0.71298 21 3S 0.59657 22 3PX 0.29641 23 3PY 0.27492 24 3PZ 0.31778 25 4XX 0.00155 26 4YY -0.00242 27 4ZZ 0.00533 28 4XY 0.00710 29 4XZ 0.00687 30 4YZ 0.00696 31 3 C 1S 1.99223 32 2S 0.68010 33 2PX 0.69711 34 2PY 0.68298 35 2PZ 0.71298 36 3S 0.59657 37 3PX 0.29641 38 3PY 0.27492 39 3PZ 0.31778 40 4XX 0.00155 41 4YY -0.00242 42 4ZZ 0.00533 43 4XY 0.00710 44 4XZ 0.00687 45 4YZ 0.00696 46 4 C 1S 1.99291 47 2S 0.68139 48 2PX 0.68370 49 2PY 0.72317 50 2PZ 0.69257 51 3S 0.58887 52 3PX 0.23186 53 3PY 0.29443 54 3PZ 0.23490 55 4XX -0.00571 56 4YY 0.01097 57 4ZZ -0.00379 58 4XY 0.00546 59 4XZ 0.01077 60 4YZ 0.00647 61 5 C 1S 1.99210 62 2S 0.70555 63 2PX 0.57244 64 2PY 0.76837 65 2PZ 0.71952 66 3S 0.52502 67 3PX 0.42257 68 3PY 0.19649 69 3PZ 0.20269 70 4XX -0.02404 71 4YY 0.00293 72 4ZZ 0.00779 73 4XY 0.00574 74 4XZ 0.00254 75 4YZ 0.01428 76 6 C 1S 1.99210 77 2S 0.70555 78 2PX 0.57244 79 2PY 0.76837 80 2PZ 0.71952 81 3S 0.52502 82 3PX 0.42257 83 3PY 0.19649 84 3PZ 0.20269 85 4XX -0.02404 86 4YY 0.00293 87 4ZZ 0.00779 88 4XY 0.00574 89 4XZ 0.00254 90 4YZ 0.01428 91 7 H 1S 0.53063 92 2S 0.33829 93 8 H 1S 0.53063 94 2S 0.33829 95 9 C 1S 1.99195 96 2S 0.70945 97 2PX 0.71840 98 2PY 0.53872 99 2PZ 0.73217 100 3S 0.44131 101 3PX 0.23053 102 3PY 0.10519 103 3PZ 0.24303 104 4XX 0.01302 105 4YY 0.00460 106 4ZZ 0.01385 107 4XY 0.01904 108 4XZ 0.00722 109 4YZ 0.02011 110 10 C 1S 1.99261 111 2S 0.69756 112 2PX 0.60435 113 2PY 0.70764 114 2PZ 0.71347 115 3S 0.48199 116 3PX 0.13255 117 3PY 0.23491 118 3PZ 0.25930 119 4XX 0.00637 120 4YY -0.00086 121 4ZZ 0.00668 122 4XY 0.01078 123 4XZ 0.01509 124 4YZ 0.00783 125 11 C 1S 1.99261 126 2S 0.69756 127 2PX 0.60435 128 2PY 0.70764 129 2PZ 0.71347 130 3S 0.48199 131 3PX 0.13255 132 3PY 0.23491 133 3PZ 0.25930 134 4XX 0.00637 135 4YY -0.00086 136 4ZZ 0.00668 137 4XY 0.01078 138 4XZ 0.01509 139 4YZ 0.00783 140 12 H 1S 0.54247 141 2S 0.33106 142 13 H 1S 0.54209 143 2S 0.31910 144 14 O 1S 1.99232 145 2S 0.89334 146 2PX 0.87749 147 2PY 0.96183 148 2PZ 1.07858 149 3S 1.01987 150 3PX 0.47568 151 3PY 0.56538 152 3PZ 0.63507 153 4XX 0.00631 154 4YY -0.00268 155 4ZZ -0.01086 156 4XY 0.00775 157 4XZ 0.00335 158 4YZ 0.00529 159 15 O 1S 1.99232 160 2S 0.89334 161 2PX 0.87749 162 2PY 0.96183 163 2PZ 1.07858 164 3S 1.01987 165 3PX 0.47568 166 3PY 0.56538 167 3PZ 0.63507 168 4XX 0.00631 169 4YY -0.00268 170 4ZZ -0.01086 171 4XY 0.00775 172 4XZ 0.00335 173 4YZ 0.00529 174 16 H 1S 0.53916 175 2S 0.32744 176 17 H 1S 0.53916 177 2S 0.32744 178 18 H 1S 0.53453 179 2S 0.33361 180 19 H 1S 0.53453 181 2S 0.33361 182 20 H 1S 0.53121 183 2S 0.33292 184 21 H 1S 0.53091 185 2S 0.32221 186 22 H 1S 0.53121 187 2S 0.33292 188 23 H 1S 0.53091 189 2S 0.32221 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.082384 0.327552 -0.043914 0.008009 -0.045469 0.360505 2 C 0.327552 5.111681 0.351543 -0.043914 -0.030771 -0.029883 3 C -0.043914 0.351543 5.111681 0.327552 -0.029883 -0.030771 4 C 0.008009 -0.043914 0.327552 5.082384 0.360505 -0.045469 5 C -0.045469 -0.030771 -0.029883 0.360505 4.941697 0.664726 6 C 0.360505 -0.029883 -0.030771 -0.045469 0.664726 4.941697 7 H 0.005446 -0.000116 0.003026 -0.042708 0.367828 -0.047095 8 H -0.042708 0.003026 -0.000116 0.005446 -0.047095 0.367828 9 C 0.000408 -0.000047 -0.000047 0.000408 0.001171 0.001171 10 C -0.048107 -0.016249 -0.033795 0.343218 -0.026687 -0.028431 11 C 0.343218 -0.033795 -0.016249 -0.048107 -0.028431 -0.026687 12 H 0.002649 -0.000086 -0.000086 0.002649 0.001422 0.001422 13 H -0.000444 0.000014 0.000014 -0.000444 0.000368 0.000368 14 O -0.049861 0.002811 0.000215 0.000024 -0.000935 0.005344 15 O 0.000024 0.000215 0.002811 -0.049861 0.005344 -0.000935 16 H 0.002838 0.000491 0.000160 -0.064674 0.005960 0.000872 17 H -0.064674 0.000160 0.000491 0.002838 0.000872 0.005960 18 H 0.000148 0.005288 -0.036562 0.369219 -0.036686 0.006232 19 H 0.369219 -0.036562 0.005288 0.000148 0.006232 -0.036686 20 H -0.036319 0.360620 -0.032473 0.001133 0.000968 0.005205 21 H -0.025572 0.367222 -0.030269 0.001518 0.002201 -0.004543 22 H 0.001133 -0.032473 0.360620 -0.036319 0.005205 0.000968 23 H 0.001518 -0.030269 0.367222 -0.025572 -0.004543 0.002201 7 8 9 10 11 12 1 C 0.005446 -0.042708 0.000408 -0.048107 0.343218 0.002649 2 C -0.000116 0.003026 -0.000047 -0.016249 -0.033795 -0.000086 3 C 0.003026 -0.000116 -0.000047 -0.033795 -0.016249 -0.000086 4 C -0.042708 0.005446 0.000408 0.343218 -0.048107 0.002649 5 C 0.367828 -0.047095 0.001171 -0.026687 -0.028431 0.001422 6 C -0.047095 0.367828 0.001171 -0.028431 -0.026687 0.001422 7 H 0.592201 -0.006758 -0.000082 0.002309 0.000063 0.000313 8 H -0.006758 0.592201 -0.000082 0.000063 0.002309 0.000313 9 C -0.000082 -0.000082 4.639606 -0.059601 -0.059601 0.358832 10 C 0.002309 0.000063 -0.059601 4.892629 0.331143 0.001235 11 C 0.000063 0.002309 -0.059601 0.331143 4.892629 0.001235 12 H 0.000313 0.000313 0.358832 0.001235 0.001235 0.673620 13 H -0.000003 -0.000003 0.364983 0.003252 0.003252 -0.069857 14 O -0.000027 0.000132 0.264797 -0.036360 0.246286 -0.049626 15 O 0.000132 -0.000027 0.264797 0.246286 -0.036360 -0.049626 16 H -0.000173 0.000019 0.006309 0.365725 -0.034798 -0.000527 17 H 0.000019 -0.000173 0.006309 -0.034798 0.365725 -0.000527 18 H -0.005661 -0.000137 -0.000365 -0.037270 0.005480 0.000090 19 H -0.000137 -0.005661 -0.000365 0.005480 -0.037270 0.000090 20 H 0.000018 -0.000170 -0.000008 0.001435 -0.005205 -0.000003 21 H -0.000009 0.000506 0.000002 0.000220 0.003783 0.000001 22 H -0.000170 0.000018 -0.000008 -0.005205 0.001435 -0.000003 23 H 0.000506 -0.000009 0.000002 0.003783 0.000220 0.000001 13 14 15 16 17 18 1 C -0.000444 -0.049861 0.000024 0.002838 -0.064674 0.000148 2 C 0.000014 0.002811 0.000215 0.000491 0.000160 0.005288 3 C 0.000014 0.000215 0.002811 0.000160 0.000491 -0.036562 4 C -0.000444 0.000024 -0.049861 -0.064674 0.002838 0.369219 5 C 0.000368 -0.000935 0.005344 0.005960 0.000872 -0.036686 6 C 0.000368 0.005344 -0.000935 0.000872 0.005960 0.006232 7 H -0.000003 -0.000027 0.000132 -0.000173 0.000019 -0.005661 8 H -0.000003 0.000132 -0.000027 0.000019 -0.000173 -0.000137 9 C 0.364983 0.264797 0.264797 0.006309 0.006309 -0.000365 10 C 0.003252 -0.036360 0.246286 0.365725 -0.034798 -0.037270 11 C 0.003252 0.246286 -0.036360 -0.034798 0.365725 0.005480 12 H -0.069857 -0.049626 -0.049626 -0.000527 -0.000527 0.000090 13 H 0.627350 -0.034084 -0.034084 0.000260 0.000260 -0.000004 14 O -0.034084 8.247638 -0.048662 0.002296 -0.041649 -0.000065 15 O -0.034084 -0.048662 8.247638 -0.041649 0.002296 0.000432 16 H 0.000260 0.002296 -0.041649 0.627300 -0.005568 -0.003932 17 H 0.000260 -0.041649 0.002296 -0.005568 0.627300 -0.000193 18 H -0.000004 -0.000065 0.000432 -0.003932 -0.000193 0.606830 19 H -0.000004 0.000432 -0.000065 -0.000193 -0.003932 0.000001 20 H 0.000000 0.000069 0.000001 -0.000441 0.006535 -0.000157 21 H 0.000000 -0.000061 0.000001 0.000020 -0.000230 -0.000133 22 H 0.000000 0.000001 0.000069 0.006535 -0.000441 -0.001858 23 H 0.000000 0.000001 -0.000061 -0.000230 0.000020 -0.002562 19 20 21 22 23 1 C 0.369219 -0.036319 -0.025572 0.001133 0.001518 2 C -0.036562 0.360620 0.367222 -0.032473 -0.030269 3 C 0.005288 -0.032473 -0.030269 0.360620 0.367222 4 C 0.000148 0.001133 0.001518 -0.036319 -0.025572 5 C 0.006232 0.000968 0.002201 0.005205 -0.004543 6 C -0.036686 0.005205 -0.004543 0.000968 0.002201 7 H -0.000137 0.000018 -0.000009 -0.000170 0.000506 8 H -0.005661 -0.000170 0.000506 0.000018 -0.000009 9 C -0.000365 -0.000008 0.000002 -0.000008 0.000002 10 C 0.005480 0.001435 0.000220 -0.005205 0.003783 11 C -0.037270 -0.005205 0.003783 0.001435 0.000220 12 H 0.000090 -0.000003 0.000001 -0.000003 0.000001 13 H -0.000004 0.000000 0.000000 0.000000 0.000000 14 O 0.000432 0.000069 -0.000061 0.000001 0.000001 15 O -0.000065 0.000001 0.000001 0.000069 -0.000061 16 H -0.000193 -0.000441 0.000020 0.006535 -0.000230 17 H -0.003932 0.006535 -0.000230 -0.000441 0.000020 18 H 0.000001 -0.000157 -0.000133 -0.001858 -0.002562 19 H 0.606830 -0.001858 -0.002562 -0.000157 -0.000133 20 H -0.001858 0.605968 -0.036783 -0.008683 0.004279 21 H -0.002562 -0.036783 0.583397 0.004279 -0.009863 22 H -0.000157 -0.008683 0.004279 0.605968 -0.036783 23 H -0.000133 0.004279 -0.009863 -0.036783 0.583397 Mulliken charges: 1 1 C -0.147984 2 C -0.276459 3 C -0.276459 4 C -0.147984 5 C -0.113998 6 C -0.113998 7 H 0.131078 8 H 0.131078 9 C 0.211412 10 C 0.129724 11 C 0.129724 12 H 0.126467 13 H 0.138807 14 O -0.508716 15 O -0.508716 16 H 0.133402 17 H 0.133402 18 H 0.131865 19 H 0.131865 20 H 0.135870 21 H 0.146875 22 H 0.135870 23 H 0.146875 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016118 2 C 0.006286 3 C 0.006286 4 C -0.016118 5 C 0.017080 6 C 0.017080 9 C 0.476685 10 C 0.263126 11 C 0.263126 14 O -0.508716 15 O -0.508716 Electronic spatial extent (au): = 1343.1035 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6754 Y= 0.0000 Z= 0.0881 Tot= 1.6778 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8811 YY= -66.7229 ZZ= -62.1816 XY= 0.0000 XZ= 1.9487 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9525 YY= -1.7944 ZZ= 2.7469 XY= 0.0000 XZ= 1.9487 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.3698 YYY= 0.0000 ZZZ= -1.2828 XYY= -6.8158 XXY= 0.0000 XXZ= 3.2842 XZZ= 5.0456 YZZ= 0.0000 YYZ= 1.6155 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -894.7016 YYYY= -445.6099 ZZZZ= -349.6686 XXXY= 0.0000 XXXZ= 5.4141 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -2.3191 ZZZY= 0.0000 XXYY= -250.0531 XXZZ= -222.8157 YYZZ= -128.5712 XXYZ= 0.0000 YYXZ= -0.8283 ZZXY= 0.0000 N-N= 6.749066262878D+02 E-N=-2.515053784769D+03 KE= 4.960199761611D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.148004 29.025979 2 O -19.147999 29.025868 3 O -10.270338 15.888441 4 O -10.237730 15.886682 5 O -10.237543 15.894772 6 O -10.192321 15.894564 7 O -10.192293 15.885559 8 O -10.188883 15.882878 9 O -10.188703 15.889439 10 O -10.182187 15.875087 11 O -10.181336 15.888670 12 O -1.079003 2.271090 13 O -0.988643 2.734629 14 O -0.863258 1.364114 15 O -0.751948 1.611599 16 O -0.750885 1.498670 17 O -0.742102 1.487953 18 O -0.639410 1.697248 19 O -0.613844 1.655555 20 O -0.594222 1.496208 21 O -0.592836 1.385347 22 O -0.528678 1.004351 23 O -0.499175 1.573286 24 O -0.497108 1.188453 25 O -0.482779 1.455074 26 O -0.463443 1.149505 27 O -0.438168 1.470879 28 O -0.425411 1.185419 29 O -0.410119 1.247952 30 O -0.400080 1.349451 31 O -0.392427 1.552671 32 O -0.380534 1.272572 33 O -0.377141 1.418581 34 O -0.348714 1.567188 35 O -0.344940 1.574098 36 O -0.325571 2.237082 37 O -0.309059 1.459703 38 O -0.302317 1.580024 39 O -0.261941 1.612208 40 O -0.257652 2.138171 41 O -0.232181 1.732966 42 V 0.017469 1.384898 43 V 0.076171 0.907067 44 V 0.097385 1.288851 45 V 0.116761 0.925706 46 V 0.126804 1.647526 47 V 0.139419 1.036994 48 V 0.145294 1.227538 49 V 0.145501 1.326055 50 V 0.161939 1.279273 51 V 0.163583 1.437120 52 V 0.165199 1.462188 53 V 0.184130 1.231467 54 V 0.185444 1.244470 55 V 0.195132 1.330528 56 V 0.206792 1.720946 57 V 0.211609 1.642401 58 V 0.224739 1.678883 59 V 0.228396 1.345011 60 V 0.238406 2.262714 61 V 0.239834 1.342937 62 V 0.256816 1.671844 63 V 0.284356 1.908821 64 V 0.316901 2.134021 65 V 0.344926 1.940993 66 V 0.412314 2.084221 67 V 0.414580 2.306754 68 V 0.482693 1.591793 69 V 0.507010 2.120540 70 V 0.527164 1.955133 71 V 0.535601 1.884551 72 V 0.540798 2.626999 73 V 0.559943 2.117033 74 V 0.564685 2.336906 75 V 0.581442 1.864690 76 V 0.596313 2.428201 77 V 0.607635 2.275308 78 V 0.616797 2.488712 79 V 0.637086 2.072866 80 V 0.639006 2.727389 81 V 0.655241 2.555913 82 V 0.686248 2.595891 83 V 0.686549 2.258094 84 V 0.708335 2.306680 85 V 0.730288 2.110505 86 V 0.752589 2.250409 87 V 0.794190 2.417481 88 V 0.802982 2.483150 89 V 0.817738 2.356043 90 V 0.825673 2.815878 91 V 0.838850 2.570431 92 V 0.841881 2.706107 93 V 0.854250 2.520542 94 V 0.856024 2.398335 95 V 0.857284 2.699939 96 V 0.876614 2.743623 97 V 0.888611 2.396610 98 V 0.889500 2.818866 99 V 0.899358 2.612437 100 V 0.919023 2.545506 101 V 0.931548 2.697230 102 V 0.948393 2.792776 103 V 0.962358 2.762709 104 V 0.964051 2.503739 105 V 0.977223 2.597610 106 V 1.008643 2.595915 107 V 1.070070 2.655760 108 V 1.107316 2.604109 109 V 1.108403 2.749579 110 V 1.147202 2.600384 111 V 1.178598 2.470607 112 V 1.195584 2.769828 113 V 1.215934 2.252886 114 V 1.272005 2.385671 115 V 1.284793 2.421371 116 V 1.300878 2.671129 117 V 1.385275 2.960365 118 V 1.393039 2.854086 119 V 1.479624 2.625836 120 V 1.495972 2.645314 121 V 1.503248 2.698775 122 V 1.566465 2.836012 123 V 1.618788 2.806169 124 V 1.636166 2.820494 125 V 1.681341 2.894474 126 V 1.707063 3.007276 127 V 1.707864 2.953000 128 V 1.712531 3.023376 129 V 1.746573 3.099278 130 V 1.749883 3.004563 131 V 1.761733 3.038215 132 V 1.798944 3.075333 133 V 1.834618 3.160423 134 V 1.851491 3.053067 135 V 1.865302 3.147536 136 V 1.878026 3.566519 137 V 1.928307 3.416688 138 V 1.957434 3.268098 139 V 1.959291 3.421987 140 V 1.999321 3.447036 141 V 2.013071 3.952870 142 V 2.026601 3.614266 143 V 2.043209 3.410279 144 V 2.045764 3.629240 145 V 2.059921 3.704472 146 V 2.110503 3.472698 147 V 2.117960 3.452021 148 V 2.137188 3.626209 149 V 2.218586 3.817095 150 V 2.222345 3.630895 151 V 2.245368 3.718327 152 V 2.250939 3.954342 153 V 2.282066 3.635580 154 V 2.285167 3.656069 155 V 2.310645 3.676162 156 V 2.364173 3.797310 157 V 2.417372 3.754904 158 V 2.420579 3.906938 159 V 2.446787 3.920772 160 V 2.454275 3.866001 161 V 2.483784 3.936189 162 V 2.494378 3.967505 163 V 2.546863 4.033791 164 V 2.589885 4.107259 165 V 2.630359 4.334964 166 V 2.667283 4.166696 167 V 2.674615 4.225479 168 V 2.696777 4.184090 169 V 2.699856 4.172212 170 V 2.702999 4.205266 171 V 2.743157 4.380074 172 V 2.819703 4.336328 173 V 2.843540 4.520623 174 V 2.878589 4.677370 175 V 2.888331 4.567136 176 V 2.937285 4.677536 177 V 2.970389 4.504519 178 V 3.145813 5.105367 179 V 4.028666 10.807886 180 V 4.182259 10.211084 181 V 4.204138 10.679783 182 V 4.275298 10.184721 183 V 4.293750 10.399079 184 V 4.418465 10.691726 185 V 4.422059 10.511253 186 V 4.564750 10.565205 187 V 4.570098 10.684285 188 V 4.723817 11.154865 189 V 4.981174 11.893040 Total kinetic energy from orbitals= 4.960199761611D+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 integral=grid= ultrafine pop=full gfprint||endo min B3LYP||0,1|C,-0.733163105,1.29454 04029,0.1155012428|C,-2.0391228768,0.7779464034,-0.5573180696|C,-2.039 0931293,-0.7780327092,-0.5573105116|C,-0.7331133804,-1.2945703552,0.11 55134271|C,-0.6279288802,-0.6693809152,1.4871041793|C,-0.6279552504,0. 6693677911,1.4870979213|H,-0.5582787745,-1.2777653475,2.3847817196|H,- 0.5583289263,1.277763402,2.3847697534|C,2.3435213816,0.000044407,0.276 8614029|C,0.4348173482,-0.7769000688,-0.7610372324|C,0.4347876679,0.77 69067648,-0.7610441735|H,2.2469734979,0.0000469865,1.3723588336|H,3.40 27002287,0.0000634782,-0.0077750263|O,1.7232110681,1.1438550872,-0.275 3972325|O,1.7232548305,-1.1437948579,-0.275387974|H,0.339231928,-1.187 8085184,-1.7737318414|H,0.3391876832,1.1878025048,-1.7737424975|H,-0.7 141288351,-2.387817848,0.1495811074|H,-0.7142206703,2.3877889685,0.149 5587519|H,-2.1039331228,1.1684803419,-1.5808791054|H,-2.9038883953,1.1 696798446,-0.0133870712|H,-2.1038884637,-1.1685789078,-1.580867784|H,- 2.903843824,-1.169793855,-0.0133758198||Version=EM64W-G09RevD.01|State =1-A|HF=-500.5857096|RMSD=4.104e-009|RMSF=2.685e-005|Dipole=-0.6590104 ,-0.0000122,0.0375829|Quadrupole=-0.6953758,-1.3340767,2.0294524,0.000 0183,1.4609017,0.000041|PG=C01 [X(C9H12O2)]||@ ON A TOMBSTONE, "HERE LIES LESTER MOORE, FOUR SLUGS FROM A 44, NO LES, NO MORE". Job cpu time: 0 days 0 hours 10 minutes 20.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 21 16:12:56 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\endo product min B3LYP.chk" -------------- endo min B3LYP -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.733163105,1.2945404029,0.1155012428 C,0,-2.0391228768,0.7779464034,-0.5573180696 C,0,-2.0390931293,-0.7780327092,-0.5573105116 C,0,-0.7331133804,-1.2945703552,0.1155134271 C,0,-0.6279288802,-0.6693809152,1.4871041793 C,0,-0.6279552504,0.6693677911,1.4870979213 H,0,-0.5582787745,-1.2777653475,2.3847817196 H,0,-0.5583289263,1.277763402,2.3847697534 C,0,2.3435213816,0.000044407,0.2768614029 C,0,0.4348173482,-0.7769000688,-0.7610372324 C,0,0.4347876679,0.7769067648,-0.7610441735 H,0,2.2469734979,0.0000469865,1.3723588336 H,0,3.4027002287,0.0000634782,-0.0077750263 O,0,1.7232110681,1.1438550872,-0.2753972325 O,0,1.7232548305,-1.1437948579,-0.275387974 H,0,0.339231928,-1.1878085184,-1.7737318414 H,0,0.3391876832,1.1878025048,-1.7737424975 H,0,-0.7141288351,-2.387817848,0.1495811074 H,0,-0.7142206703,2.3877889685,0.1495587519 H,0,-2.1039331228,1.1684803419,-1.5808791054 H,0,-2.9038883953,1.1696798446,-0.0133870712 H,0,-2.1038884637,-1.1685789078,-1.580867784 H,0,-2.903843824,-1.169793855,-0.0133758198 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5573 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.511 calculate D2E/DX2 analytically ! ! R3 R(1,11) 1.5493 calculate D2E/DX2 analytically ! ! R4 R(1,19) 1.0939 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.556 calculate D2E/DX2 analytically ! ! R6 R(2,20) 1.0974 calculate D2E/DX2 analytically ! ! R7 R(2,21) 1.0941 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5573 calculate D2E/DX2 analytically ! ! R9 R(3,22) 1.0974 calculate D2E/DX2 analytically ! ! R10 R(3,23) 1.0941 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.511 calculate D2E/DX2 analytically ! ! R12 R(4,10) 1.5493 calculate D2E/DX2 analytically ! ! R13 R(4,18) 1.0939 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.3387 calculate D2E/DX2 analytically ! ! R15 R(5,7) 1.0866 calculate D2E/DX2 analytically ! ! R16 R(6,8) 1.0866 calculate D2E/DX2 analytically ! ! R17 R(9,12) 1.0997 calculate D2E/DX2 analytically ! ! R18 R(9,13) 1.0968 calculate D2E/DX2 analytically ! ! R19 R(9,14) 1.4135 calculate D2E/DX2 analytically ! ! R20 R(9,15) 1.4135 calculate D2E/DX2 analytically ! ! R21 R(10,11) 1.5538 calculate D2E/DX2 analytically ! ! R22 R(10,15) 1.425 calculate D2E/DX2 analytically ! ! R23 R(10,16) 1.0971 calculate D2E/DX2 analytically ! ! R24 R(11,14) 1.425 calculate D2E/DX2 analytically ! ! R25 R(11,17) 1.0971 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 108.2597 calculate D2E/DX2 analytically ! ! A2 A(2,1,11) 106.0767 calculate D2E/DX2 analytically ! ! A3 A(2,1,19) 111.069 calculate D2E/DX2 analytically ! ! A4 A(6,1,11) 108.8346 calculate D2E/DX2 analytically ! ! A5 A(6,1,19) 112.5825 calculate D2E/DX2 analytically ! ! A6 A(11,1,19) 109.7826 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 109.3728 calculate D2E/DX2 analytically ! ! A8 A(1,2,20) 109.5384 calculate D2E/DX2 analytically ! ! A9 A(1,2,21) 109.2239 calculate D2E/DX2 analytically ! ! A10 A(3,2,20) 110.8463 calculate D2E/DX2 analytically ! ! A11 A(3,2,21) 110.98 calculate D2E/DX2 analytically ! ! A12 A(20,2,21) 106.8328 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 109.3728 calculate D2E/DX2 analytically ! ! A14 A(2,3,22) 110.8463 calculate D2E/DX2 analytically ! ! A15 A(2,3,23) 110.98 calculate D2E/DX2 analytically ! ! A16 A(4,3,22) 109.5384 calculate D2E/DX2 analytically ! ! A17 A(4,3,23) 109.2239 calculate D2E/DX2 analytically ! ! A18 A(22,3,23) 106.8328 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 108.2597 calculate D2E/DX2 analytically ! ! A20 A(3,4,10) 106.0766 calculate D2E/DX2 analytically ! ! A21 A(3,4,18) 111.069 calculate D2E/DX2 analytically ! ! A22 A(5,4,10) 108.8346 calculate D2E/DX2 analytically ! ! A23 A(5,4,18) 112.5825 calculate D2E/DX2 analytically ! ! A24 A(10,4,18) 109.7826 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 114.4404 calculate D2E/DX2 analytically ! ! A26 A(4,5,7) 121.5123 calculate D2E/DX2 analytically ! ! A27 A(6,5,7) 124.0473 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 114.4404 calculate D2E/DX2 analytically ! ! A29 A(1,6,8) 121.5123 calculate D2E/DX2 analytically ! ! A30 A(5,6,8) 124.0473 calculate D2E/DX2 analytically ! ! A31 A(12,9,13) 110.0785 calculate D2E/DX2 analytically ! ! A32 A(12,9,14) 110.5275 calculate D2E/DX2 analytically ! ! A33 A(12,9,15) 110.5275 calculate D2E/DX2 analytically ! ! A34 A(13,9,14) 108.8076 calculate D2E/DX2 analytically ! ! A35 A(13,9,15) 108.8076 calculate D2E/DX2 analytically ! ! A36 A(14,9,15) 108.0348 calculate D2E/DX2 analytically ! ! A37 A(4,10,11) 109.5188 calculate D2E/DX2 analytically ! ! A38 A(4,10,15) 113.7506 calculate D2E/DX2 analytically ! ! A39 A(4,10,16) 109.3555 calculate D2E/DX2 analytically ! ! A40 A(11,10,15) 104.9214 calculate D2E/DX2 analytically ! ! A41 A(11,10,16) 111.9965 calculate D2E/DX2 analytically ! ! A42 A(15,10,16) 107.2744 calculate D2E/DX2 analytically ! ! A43 A(1,11,10) 109.5188 calculate D2E/DX2 analytically ! ! A44 A(1,11,14) 113.7506 calculate D2E/DX2 analytically ! ! A45 A(1,11,17) 109.3555 calculate D2E/DX2 analytically ! ! A46 A(10,11,14) 104.9214 calculate D2E/DX2 analytically ! ! A47 A(10,11,17) 111.9965 calculate D2E/DX2 analytically ! ! A48 A(14,11,17) 107.2743 calculate D2E/DX2 analytically ! ! A49 A(9,14,11) 108.7575 calculate D2E/DX2 analytically ! ! A50 A(9,15,10) 108.7575 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -54.7007 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,20) -176.3722 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,21) 66.9377 calculate D2E/DX2 analytically ! ! D4 D(11,1,2,3) 61.971 calculate D2E/DX2 analytically ! ! D5 D(11,1,2,20) -59.7006 calculate D2E/DX2 analytically ! ! D6 D(11,1,2,21) -176.3907 calculate D2E/DX2 analytically ! ! D7 D(19,1,2,3) -178.7878 calculate D2E/DX2 analytically ! ! D8 D(19,1,2,20) 59.5406 calculate D2E/DX2 analytically ! ! D9 D(19,1,2,21) -57.1495 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 57.749 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,8) -122.2998 calculate D2E/DX2 analytically ! ! D12 D(11,1,6,5) -57.1264 calculate D2E/DX2 analytically ! ! D13 D(11,1,6,8) 122.8248 calculate D2E/DX2 analytically ! ! D14 D(19,1,6,5) -179.0751 calculate D2E/DX2 analytically ! ! D15 D(19,1,6,8) 0.8761 calculate D2E/DX2 analytically ! ! D16 D(2,1,11,10) -62.068 calculate D2E/DX2 analytically ! ! D17 D(2,1,11,14) -179.0979 calculate D2E/DX2 analytically ! ! D18 D(2,1,11,17) 61.0057 calculate D2E/DX2 analytically ! ! D19 D(6,1,11,10) 54.2164 calculate D2E/DX2 analytically ! ! D20 D(6,1,11,14) -62.8135 calculate D2E/DX2 analytically ! ! D21 D(6,1,11,17) 177.2902 calculate D2E/DX2 analytically ! ! D22 D(19,1,11,10) 177.8495 calculate D2E/DX2 analytically ! ! D23 D(19,1,11,14) 60.8196 calculate D2E/DX2 analytically ! ! D24 D(19,1,11,17) -59.0767 calculate D2E/DX2 analytically ! ! D25 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D26 D(1,2,3,22) -120.8797 calculate D2E/DX2 analytically ! ! D27 D(1,2,3,23) 120.5731 calculate D2E/DX2 analytically ! ! D28 D(20,2,3,4) 120.8797 calculate D2E/DX2 analytically ! ! D29 D(20,2,3,22) 0.0 calculate D2E/DX2 analytically ! ! D30 D(20,2,3,23) -118.5473 calculate D2E/DX2 analytically ! ! D31 D(21,2,3,4) -120.5731 calculate D2E/DX2 analytically ! ! D32 D(21,2,3,22) 118.5473 calculate D2E/DX2 analytically ! ! D33 D(21,2,3,23) 0.0 calculate D2E/DX2 analytically ! ! D34 D(2,3,4,5) 54.7007 calculate D2E/DX2 analytically ! ! D35 D(2,3,4,10) -61.971 calculate D2E/DX2 analytically ! ! D36 D(2,3,4,18) 178.7878 calculate D2E/DX2 analytically ! ! D37 D(22,3,4,5) 176.3722 calculate D2E/DX2 analytically ! ! D38 D(22,3,4,10) 59.7006 calculate D2E/DX2 analytically ! ! D39 D(22,3,4,18) -59.5406 calculate D2E/DX2 analytically ! ! D40 D(23,3,4,5) -66.9376 calculate D2E/DX2 analytically ! ! D41 D(23,3,4,10) 176.3907 calculate D2E/DX2 analytically ! ! D42 D(23,3,4,18) 57.1495 calculate D2E/DX2 analytically ! ! D43 D(3,4,5,6) -57.7489 calculate D2E/DX2 analytically ! ! D44 D(3,4,5,7) 122.2998 calculate D2E/DX2 analytically ! ! D45 D(10,4,5,6) 57.1265 calculate D2E/DX2 analytically ! ! D46 D(10,4,5,7) -122.8248 calculate D2E/DX2 analytically ! ! D47 D(18,4,5,6) 179.0752 calculate D2E/DX2 analytically ! ! D48 D(18,4,5,7) -0.8761 calculate D2E/DX2 analytically ! ! D49 D(3,4,10,11) 62.0681 calculate D2E/DX2 analytically ! ! D50 D(3,4,10,15) 179.098 calculate D2E/DX2 analytically ! ! D51 D(3,4,10,16) -61.0057 calculate D2E/DX2 analytically ! ! D52 D(5,4,10,11) -54.2164 calculate D2E/DX2 analytically ! ! D53 D(5,4,10,15) 62.8135 calculate D2E/DX2 analytically ! ! D54 D(5,4,10,16) -177.2901 calculate D2E/DX2 analytically ! ! D55 D(18,4,10,11) -177.8495 calculate D2E/DX2 analytically ! ! D56 D(18,4,10,15) -60.8196 calculate D2E/DX2 analytically ! ! D57 D(18,4,10,16) 59.0767 calculate D2E/DX2 analytically ! ! D58 D(4,5,6,1) -0.0001 calculate D2E/DX2 analytically ! ! D59 D(4,5,6,8) -179.9499 calculate D2E/DX2 analytically ! ! D60 D(7,5,6,1) 179.9499 calculate D2E/DX2 analytically ! ! D61 D(7,5,6,8) 0.0 calculate D2E/DX2 analytically ! ! D62 D(12,9,14,11) -99.5656 calculate D2E/DX2 analytically ! ! D63 D(13,9,14,11) 139.4514 calculate D2E/DX2 analytically ! ! D64 D(15,9,14,11) 21.478 calculate D2E/DX2 analytically ! ! D65 D(12,9,15,10) 99.5656 calculate D2E/DX2 analytically ! ! D66 D(13,9,15,10) -139.4515 calculate D2E/DX2 analytically ! ! D67 D(14,9,15,10) -21.4781 calculate D2E/DX2 analytically ! ! D68 D(4,10,11,1) 0.0 calculate D2E/DX2 analytically ! ! D69 D(4,10,11,14) 122.4585 calculate D2E/DX2 analytically ! ! D70 D(4,10,11,17) -121.4961 calculate D2E/DX2 analytically ! ! D71 D(15,10,11,1) -122.4586 calculate D2E/DX2 analytically ! ! D72 D(15,10,11,14) 0.0 calculate D2E/DX2 analytically ! ! D73 D(15,10,11,17) 116.0453 calculate D2E/DX2 analytically ! ! D74 D(16,10,11,1) 121.496 calculate D2E/DX2 analytically ! ! D75 D(16,10,11,14) -116.0454 calculate D2E/DX2 analytically ! ! D76 D(16,10,11,17) -0.0001 calculate D2E/DX2 analytically ! ! D77 D(4,10,15,9) -106.8079 calculate D2E/DX2 analytically ! ! D78 D(11,10,15,9) 12.8637 calculate D2E/DX2 analytically ! ! D79 D(16,10,15,9) 132.1253 calculate D2E/DX2 analytically ! ! D80 D(1,11,14,9) 106.808 calculate D2E/DX2 analytically ! ! D81 D(10,11,14,9) -12.8636 calculate D2E/DX2 analytically ! ! D82 D(17,11,14,9) -132.1253 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 -0.733163 1.294540 0.115501 2 6 0 -2.039123 0.777946 -0.557318 3 6 0 -2.039093 -0.778033 -0.557311 4 6 0 -0.733113 -1.294570 0.115513 5 6 0 -0.627929 -0.669381 1.487104 6 6 0 -0.627955 0.669368 1.487098 7 1 0 -0.558279 -1.277765 2.384782 8 1 0 -0.558329 1.277763 2.384770 9 6 0 2.343521 0.000044 0.276861 10 6 0 0.434817 -0.776900 -0.761037 11 6 0 0.434788 0.776907 -0.761044 12 1 0 2.246973 0.000047 1.372359 13 1 0 3.402700 0.000063 -0.007775 14 8 0 1.723211 1.143855 -0.275397 15 8 0 1.723255 -1.143795 -0.275388 16 1 0 0.339232 -1.187809 -1.773732 17 1 0 0.339188 1.187803 -1.773742 18 1 0 -0.714129 -2.387818 0.149581 19 1 0 -0.714221 2.387789 0.149559 20 1 0 -2.103933 1.168480 -1.580879 21 1 0 -2.903888 1.169680 -0.013387 22 1 0 -2.103888 -1.168579 -1.580868 23 1 0 -2.903844 -1.169794 -0.013376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557269 0.000000 3 C 2.540411 1.555979 0.000000 4 C 2.589111 2.540411 1.557269 0.000000 5 C 2.397781 2.875046 2.486528 1.511022 0.000000 6 C 1.511022 2.486528 2.875045 2.397781 1.338749 7 H 3.434673 3.882628 3.331434 2.276055 1.086650 8 H 2.276055 3.331433 3.882628 3.434672 2.145232 9 C 3.341818 4.528637 4.528637 3.341817 3.277550 10 C 2.534436 2.929066 2.482285 1.549318 2.489002 11 C 1.549318 2.482285 2.929066 2.534436 2.876680 12 H 3.483765 4.764389 4.764389 3.483764 2.954042 13 H 4.335462 5.524540 5.524540 4.335462 4.350723 14 O 2.491843 3.790584 4.234154 3.483139 3.452839 15 O 3.483140 4.234154 3.790584 2.491843 2.976493 16 H 3.298680 3.316689 2.702596 2.174987 3.440526 17 H 2.174988 2.702597 3.316690 3.298680 3.875250 18 H 3.682565 3.503909 2.201507 1.093943 2.179317 19 H 1.093943 2.201507 3.503909 3.682565 3.338078 20 H 2.184630 1.097449 2.200184 3.289911 3.868959 21 H 2.178130 1.094137 2.199388 3.286550 3.288405 22 H 3.289911 2.200184 1.097449 2.184630 3.440946 23 H 3.286549 2.199388 1.094137 2.178130 2.771578 6 7 8 9 10 6 C 0.000000 7 H 2.145232 0.000000 8 H 1.086650 2.555529 0.000000 9 C 3.277551 3.807436 3.807437 0.000000 10 C 2.876680 3.336657 3.886397 2.307385 0.000000 11 C 2.489002 3.886397 3.336657 2.307385 1.553807 12 H 2.954043 3.244572 3.244573 1.099744 2.904985 13 H 4.350724 4.800680 4.800681 1.096758 3.159020 14 O 2.976493 4.259811 3.507113 1.413534 2.363283 15 O 3.452840 3.507114 4.259813 1.413534 1.424970 16 H 3.875250 4.255215 4.917092 3.103724 1.097056 17 H 3.440526 4.917092 4.255215 3.103723 2.212413 18 H 3.338077 2.500525 4.296141 3.881663 2.178155 19 H 2.179317 4.296141 2.500525 3.881664 3.487797 20 H 3.440946 4.909138 4.257606 4.959465 3.301802 21 H 2.771577 4.152480 3.356261 5.384013 3.936383 22 H 3.868959 4.257606 4.909137 4.959465 2.696398 23 H 3.288405 3.356262 4.152479 5.384013 3.443838 11 12 13 14 15 11 C 0.000000 12 H 2.904985 0.000000 13 H 3.159020 1.800132 0.000000 14 O 1.424970 2.073095 2.049528 0.000000 15 O 2.363283 2.073095 2.049528 2.287650 0.000000 16 H 2.212413 3.866312 3.730212 3.097912 2.040218 17 H 1.097056 3.866311 3.730211 2.040218 3.097911 18 H 3.487797 3.995649 4.761829 4.312070 2.769302 19 H 2.178155 3.995650 4.761830 2.769302 4.312070 20 H 2.696398 5.386765 5.844901 4.043751 4.658142 21 H 3.443838 5.460743 6.414132 4.634584 5.179890 22 H 3.301803 5.386765 5.844901 4.658143 4.043750 23 H 3.936383 5.460742 6.414132 5.179890 4.634584 16 17 18 19 20 16 H 0.000000 17 H 2.375611 0.000000 18 H 2.499745 4.194486 0.000000 19 H 4.194485 2.499745 4.775607 0.000000 20 H 3.399757 2.450798 4.192053 2.532278 0.000000 21 H 4.378858 3.690084 4.180597 2.510973 1.759819 22 H 2.450797 3.399758 2.532277 4.192053 2.337059 23 H 3.690084 4.378859 2.510974 4.180597 2.926508 21 22 23 21 H 0.000000 22 H 2.926508 0.000000 23 H 2.339474 1.759818 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 -0.731374 1.294555 0.107857 2 6 0 -2.034368 0.777989 -0.570709 3 6 0 -2.034368 -0.777990 -0.570708 4 6 0 -0.731374 -1.294555 0.107859 5 6 0 -0.632219 -0.669374 1.479902 6 6 0 -0.632220 0.669375 1.479901 7 1 0 -0.566535 -1.277763 2.377875 8 1 0 -0.566536 1.277766 2.377874 9 6 0 2.344545 0.000000 0.282760 10 6 0 0.440416 -0.776904 -0.763538 11 6 0 0.440416 0.776903 -0.763538 12 1 0 2.243173 0.000000 1.377822 13 1 0 3.404967 0.000000 0.002791 14 8 0 1.726695 1.143825 -0.272220 15 8 0 1.726695 -1.143825 -0.272220 16 1 0 0.349283 -1.187806 -1.776645 17 1 0 0.349284 1.187805 -1.776646 18 1 0 -0.712560 -2.387803 0.142005 19 1 0 -0.712561 2.387803 0.142002 20 1 0 -2.094662 1.168528 -1.594544 21 1 0 -2.901513 1.169737 -0.030590 22 1 0 -2.094662 -1.168531 -1.594543 23 1 0 -2.901513 -1.169737 -0.030589 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406864 1.1622976 1.0592412 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.382097207540 2.446355146743 0.203820535324 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 -1.382097207540 2.446355146743 0.203820535324 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 -1.382097207540 2.446355146743 0.203820535324 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.382097207540 2.446355146743 0.203820535324 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -3.844398606900 1.470186221458 -1.078484358967 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 -3.844398606900 1.470186221458 -1.078484358967 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 -3.844398606900 1.470186221458 -1.078484358967 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -3.844398606900 1.470186221458 -1.078484358967 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -3.844398330944 -1.470188170362 -1.078482361280 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 -3.844398330944 -1.470188170362 -1.078482361280 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 -3.844398330944 -1.470188170362 -1.078482361280 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -3.844398330944 -1.470188170362 -1.078482361280 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -1.382096318959 -2.446355114635 0.203823120799 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 -1.382096318959 -2.446355114635 0.203823120799 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 -1.382096318959 -2.446355114635 0.203823120799 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -1.382096318959 -2.446355114635 0.203823120799 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -1.194720936805 -1.264932903003 2.796609303801 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 -1.194720936805 -1.264932903003 2.796609303801 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 -1.194720936805 -1.264932903003 2.796609303801 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -1.194720936805 -1.264932903003 2.796609303801 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -1.194722642286 1.264935513167 2.796608041186 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 -1.194722642286 1.264935513167 2.796608041186 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 -1.194722642286 1.264935513167 2.796608041186 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -1.194722642286 1.264935513167 2.796608041186 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 -1.070595340726 -2.414622455055 4.493532320979 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 -1.070595340726 -2.414622455055 4.493532320979 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 -1.070598244375 2.414627007168 4.493529873883 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 -1.070598244375 2.414627007168 4.493529873883 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 29 S 6 bf 95 - 95 4.430548081205 0.000000368965 0.534339314720 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 4.430548081205 0.000000368965 0.534339314720 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 4.430548081205 0.000000368965 0.534339314720 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 32 D 1 bf 104 - 109 4.430548081205 0.000000368965 0.534339314720 0.8000000000D+00 0.1000000000D+01 Atom C10 Shell 33 S 6 bf 110 - 110 0.832265162619 -1.468135106652 -1.442877251322 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 0.832265162619 -1.468135106652 -1.442877251322 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 0.832265162619 -1.468135106652 -1.442877251322 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 36 D 1 bf 119 - 124 0.832265162619 -1.468135106652 -1.442877251322 0.8000000000D+00 0.1000000000D+01 Atom C11 Shell 37 S 6 bf 125 - 125 0.832264930483 1.468134272835 -1.442878100408 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 0.832264930483 1.468134272835 -1.442878100408 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 0.832264930483 1.468134272835 -1.442878100408 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 40 D 1 bf 134 - 139 0.832264930483 1.468134272835 -1.442878100408 0.8000000000D+00 0.1000000000D+01 Atom H12 Shell 41 S 3 bf 140 - 140 4.238983534012 0.000000064068 2.603705843453 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 4.238983534012 0.000000064068 2.603705843453 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 43 S 3 bf 142 - 142 6.434455498785 0.000000583567 0.005274629459 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 6.434455498785 0.000000583567 0.005274629459 0.1612777588D+00 0.1000000000D+01 Atom O14 Shell 45 S 6 bf 144 - 144 3.262980076500 2.161515959810 -0.514421448749 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 3.262980076500 2.161515959810 -0.514421448749 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 3.262980076500 2.161515959810 -0.514421448749 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O14 Shell 48 D 1 bf 153 - 158 3.262980076500 2.161515959810 -0.514421448749 0.8000000000D+00 0.1000000000D+01 Atom O15 Shell 49 S 6 bf 159 - 159 3.262980548120 -2.161515925155 -0.514422013910 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 3.262980548120 -2.161515925155 -0.514422013910 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 3.262980548120 -2.161515925155 -0.514422013910 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O15 Shell 52 D 1 bf 168 - 173 3.262980548120 -2.161515925155 -0.514422013910 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 53 S 3 bf 174 - 174 0.660050025036 -2.244628109892 -3.357372976862 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 0.660050025036 -2.244628109892 -3.357372976862 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 55 S 3 bf 176 - 176 0.660051812083 2.244626123145 -3.357374348480 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 0.660051812083 2.244626123145 -3.357374348480 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 57 S 3 bf 178 - 178 -1.346543861554 -4.512294422556 0.268350275356 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 -1.346543861554 -4.512294422556 0.268350275356 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 59 S 3 bf 180 - 180 -1.346545725401 4.512294580701 0.268345729559 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 -1.346545725401 4.512294580701 0.268345729559 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 61 S 3 bf 182 - 182 -3.958338442144 2.208198822384 -3.013251875436 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 -3.958338442144 2.208198822384 -3.013251875436 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 63 S 3 bf 184 - 184 -5.483065546572 2.210481931509 -0.057807545601 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 -5.483065546572 2.210481931509 -0.057807545601 0.1612777588D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -3.958338067466 -2.208203116726 -3.013248932808 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 -3.958338067466 -2.208203116726 -3.013248932808 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -5.483065423883 -2.210482656656 -0.057804755344 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 -5.483065423883 -2.210482656656 -0.057804755344 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9066262878 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\2\endo 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) = -500.585709603 A.U. after 1 cycles NFock= 1 Conv=0.21D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 7.50D+01 3.70D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.39D+01 7.78D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.26D-01 5.76D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 3.89D-04 2.18D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 5.61D-07 9.30D-05. 48 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.19D-10 2.61D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.39D-13 8.69D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 2.91D-16 2.12D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 398 with 72 vectors. Isotropic polarizability for W= 0.000000 88.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14800 -19.14800 -10.27034 -10.23773 -10.23754 Alpha occ. eigenvalues -- -10.19232 -10.19229 -10.18888 -10.18870 -10.18219 Alpha occ. eigenvalues -- -10.18134 -1.07900 -0.98864 -0.86326 -0.75195 Alpha occ. eigenvalues -- -0.75089 -0.74210 -0.63941 -0.61384 -0.59422 Alpha occ. eigenvalues -- -0.59284 -0.52868 -0.49917 -0.49711 -0.48278 Alpha occ. eigenvalues -- -0.46344 -0.43817 -0.42541 -0.41012 -0.40008 Alpha occ. eigenvalues -- -0.39243 -0.38053 -0.37714 -0.34871 -0.34494 Alpha occ. eigenvalues -- -0.32557 -0.30906 -0.30232 -0.26194 -0.25765 Alpha occ. eigenvalues -- -0.23218 Alpha virt. eigenvalues -- 0.01747 0.07617 0.09739 0.11676 0.12680 Alpha virt. eigenvalues -- 0.13942 0.14529 0.14550 0.16194 0.16358 Alpha virt. eigenvalues -- 0.16520 0.18413 0.18544 0.19513 0.20679 Alpha virt. eigenvalues -- 0.21161 0.22474 0.22840 0.23841 0.23983 Alpha virt. eigenvalues -- 0.25682 0.28436 0.31690 0.34493 0.41231 Alpha virt. eigenvalues -- 0.41458 0.48269 0.50701 0.52716 0.53560 Alpha virt. eigenvalues -- 0.54080 0.55994 0.56469 0.58144 0.59631 Alpha virt. eigenvalues -- 0.60763 0.61680 0.63709 0.63901 0.65524 Alpha virt. eigenvalues -- 0.68625 0.68655 0.70834 0.73029 0.75259 Alpha virt. eigenvalues -- 0.79419 0.80298 0.81774 0.82567 0.83885 Alpha virt. eigenvalues -- 0.84188 0.85425 0.85602 0.85728 0.87661 Alpha virt. eigenvalues -- 0.88861 0.88950 0.89936 0.91902 0.93155 Alpha virt. eigenvalues -- 0.94839 0.96236 0.96405 0.97722 1.00864 Alpha virt. eigenvalues -- 1.07007 1.10732 1.10840 1.14720 1.17860 Alpha virt. eigenvalues -- 1.19558 1.21593 1.27200 1.28479 1.30088 Alpha virt. eigenvalues -- 1.38528 1.39304 1.47962 1.49597 1.50325 Alpha virt. eigenvalues -- 1.56647 1.61879 1.63617 1.68134 1.70706 Alpha virt. eigenvalues -- 1.70786 1.71253 1.74657 1.74988 1.76173 Alpha virt. eigenvalues -- 1.79894 1.83462 1.85149 1.86530 1.87803 Alpha virt. eigenvalues -- 1.92831 1.95743 1.95929 1.99932 2.01307 Alpha virt. eigenvalues -- 2.02660 2.04321 2.04576 2.05992 2.11050 Alpha virt. eigenvalues -- 2.11796 2.13719 2.21859 2.22234 2.24537 Alpha virt. eigenvalues -- 2.25094 2.28207 2.28517 2.31064 2.36417 Alpha virt. eigenvalues -- 2.41737 2.42058 2.44679 2.45427 2.48378 Alpha virt. eigenvalues -- 2.49438 2.54686 2.58989 2.63036 2.66728 Alpha virt. eigenvalues -- 2.67462 2.69678 2.69986 2.70300 2.74316 Alpha virt. eigenvalues -- 2.81970 2.84354 2.87859 2.88833 2.93728 Alpha virt. eigenvalues -- 2.97039 3.14581 4.02867 4.18226 4.20414 Alpha virt. eigenvalues -- 4.27530 4.29375 4.41846 4.42206 4.56475 Alpha virt. eigenvalues -- 4.57010 4.72382 4.98117 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14800 -19.14800 -10.27034 -10.23773 -10.23754 1 1 C 1S -0.00001 0.00001 0.00004 0.00138 -0.00137 2 2S -0.00005 0.00006 0.00017 -0.00022 0.00041 3 2PX -0.00004 0.00005 -0.00002 -0.00008 -0.00020 4 2PY 0.00002 -0.00001 -0.00003 0.00004 -0.00002 5 2PZ -0.00001 0.00001 0.00001 -0.00002 0.00029 6 3S -0.00011 -0.00001 -0.00110 0.00326 -0.00560 7 3PX 0.00018 -0.00030 -0.00020 0.00182 -0.00267 8 3PY -0.00005 0.00017 0.00067 -0.00046 0.00144 9 3PZ 0.00006 -0.00027 -0.00051 -0.00050 0.00020 10 4XX -0.00003 0.00000 0.00000 -0.00021 0.00014 11 4YY -0.00003 0.00001 0.00001 -0.00011 0.00020 12 4ZZ -0.00001 0.00002 0.00003 -0.00024 0.00024 13 4XY -0.00002 0.00003 0.00004 -0.00002 0.00007 14 4XZ -0.00002 0.00000 -0.00003 0.00006 -0.00006 15 4YZ 0.00000 0.00001 0.00003 -0.00003 0.00002 16 2 C 1S -0.00002 0.00002 -0.00002 -0.00007 0.00008 17 2S -0.00011 0.00010 -0.00006 -0.00018 0.00024 18 2PX -0.00003 0.00003 -0.00001 -0.00010 0.00014 19 2PY -0.00001 -0.00002 0.00003 0.00002 0.00004 20 2PZ 0.00002 -0.00001 0.00004 0.00008 -0.00003 21 3S 0.00066 -0.00048 0.00016 0.00054 -0.00079 22 3PX 0.00045 -0.00027 0.00025 0.00044 -0.00097 23 3PY -0.00012 -0.00007 -0.00014 0.00009 -0.00025 24 3PZ -0.00013 0.00002 -0.00002 -0.00038 0.00078 25 4XX -0.00001 0.00001 0.00002 0.00001 0.00000 26 4YY -0.00003 0.00004 -0.00003 -0.00006 0.00009 27 4ZZ -0.00003 0.00005 -0.00001 -0.00006 0.00009 28 4XY 0.00000 -0.00002 -0.00001 0.00002 0.00004 29 4XZ 0.00001 0.00000 0.00002 -0.00003 0.00005 30 4YZ 0.00000 0.00000 -0.00001 0.00002 -0.00005 31 3 C 1S 0.00002 0.00002 -0.00002 -0.00007 -0.00008 32 2S 0.00011 0.00010 -0.00006 -0.00018 -0.00024 33 2PX 0.00003 0.00003 -0.00001 -0.00010 -0.00014 34 2PY -0.00001 0.00002 -0.00003 -0.00002 0.00004 35 2PZ -0.00002 -0.00001 0.00004 0.00008 0.00003 36 3S -0.00066 -0.00048 0.00016 0.00054 0.00079 37 3PX -0.00045 -0.00027 0.00025 0.00044 0.00097 38 3PY -0.00012 0.00007 0.00014 -0.00009 -0.00025 39 3PZ 0.00013 0.00002 -0.00002 -0.00038 -0.00078 40 4XX 0.00001 0.00001 0.00002 0.00001 0.00000 41 4YY 0.00003 0.00004 -0.00003 -0.00006 -0.00009 42 4ZZ 0.00003 0.00005 -0.00001 -0.00006 -0.00009 43 4XY 0.00000 0.00002 0.00001 -0.00002 0.00004 44 4XZ -0.00001 0.00000 0.00002 -0.00003 -0.00005 45 4YZ 0.00000 0.00000 0.00001 -0.00002 -0.00005 46 4 C 1S 0.00001 0.00001 0.00004 0.00138 0.00137 47 2S 0.00005 0.00006 0.00017 -0.00022 -0.00041 48 2PX 0.00004 0.00005 -0.00002 -0.00008 0.00020 49 2PY 0.00002 0.00001 0.00003 -0.00004 -0.00002 50 2PZ 0.00001 0.00001 0.00001 -0.00002 -0.00029 51 3S 0.00011 -0.00001 -0.00110 0.00326 0.00560 52 3PX -0.00018 -0.00030 -0.00020 0.00182 0.00267 53 3PY -0.00005 -0.00017 -0.00067 0.00046 0.00144 54 3PZ -0.00006 -0.00027 -0.00051 -0.00050 -0.00020 55 4XX 0.00003 0.00000 0.00000 -0.00021 -0.00014 56 4YY 0.00003 0.00001 0.00001 -0.00011 -0.00020 57 4ZZ 0.00001 0.00002 0.00003 -0.00024 -0.00024 58 4XY -0.00002 -0.00003 -0.00004 0.00002 0.00007 59 4XZ 0.00002 0.00000 -0.00003 0.00006 0.00006 60 4YZ 0.00000 -0.00001 -0.00003 0.00003 0.00002 61 5 C 1S 0.00001 -0.00001 -0.00005 -0.00012 -0.00020 62 2S 0.00000 -0.00006 -0.00010 -0.00028 -0.00057 63 2PX 0.00003 0.00002 -0.00006 -0.00001 0.00003 64 2PY 0.00000 -0.00004 -0.00003 -0.00007 0.00006 65 2PZ -0.00002 0.00000 0.00000 0.00016 0.00023 66 3S -0.00008 0.00025 0.00091 0.00003 0.00294 67 3PX -0.00003 0.00003 0.00005 -0.00001 0.00009 68 3PY -0.00002 0.00005 -0.00012 0.00040 0.00207 69 3PZ 0.00001 -0.00019 -0.00044 -0.00041 -0.00107 70 4XX 0.00004 -0.00001 -0.00010 -0.00009 -0.00016 71 4YY 0.00003 0.00000 -0.00004 -0.00009 -0.00020 72 4ZZ 0.00002 0.00000 -0.00002 -0.00008 -0.00014 73 4XY -0.00002 0.00000 -0.00001 0.00006 0.00009 74 4XZ -0.00001 -0.00002 0.00001 -0.00008 -0.00011 75 4YZ 0.00000 0.00001 0.00002 0.00003 -0.00007 76 6 C 1S -0.00001 -0.00001 -0.00005 -0.00012 0.00020 77 2S 0.00000 -0.00006 -0.00010 -0.00028 0.00057 78 2PX -0.00003 0.00002 -0.00006 -0.00001 -0.00003 79 2PY 0.00000 0.00004 0.00003 0.00007 0.00006 80 2PZ 0.00002 0.00000 0.00000 0.00016 -0.00023 81 3S 0.00008 0.00025 0.00091 0.00003 -0.00294 82 3PX 0.00003 0.00003 0.00005 -0.00001 -0.00009 83 3PY -0.00002 -0.00005 0.00012 -0.00040 0.00207 84 3PZ -0.00001 -0.00019 -0.00044 -0.00041 0.00107 85 4XX -0.00004 -0.00001 -0.00010 -0.00009 0.00016 86 4YY -0.00003 0.00000 -0.00004 -0.00009 0.00020 87 4ZZ -0.00002 0.00000 -0.00002 -0.00008 0.00014 88 4XY -0.00002 0.00000 0.00001 -0.00006 0.00009 89 4XZ 0.00001 -0.00002 0.00001 -0.00008 0.00011 90 4YZ 0.00000 -0.00001 -0.00002 -0.00003 -0.00007 91 7 H 1S 0.00000 0.00000 0.00000 0.00008 0.00008 92 2S 0.00002 0.00008 -0.00001 0.00025 0.00057 93 8 H 1S 0.00000 0.00000 0.00000 0.00008 -0.00008 94 2S -0.00002 0.00008 -0.00001 0.00025 -0.00057 95 9 C 1S 0.00000 0.00002 0.99304 0.00006 0.00000 96 2S 0.00000 0.00040 0.04870 -0.00069 0.00000 97 2PX 0.00000 -0.00019 -0.00080 0.00002 0.00000 98 2PY -0.00044 0.00000 0.00000 0.00000 0.00016 99 2PZ 0.00000 -0.00021 -0.00058 -0.00010 0.00000 100 3S 0.00000 -0.00295 -0.01382 0.00293 0.00000 101 3PX 0.00000 0.00061 0.00078 -0.00182 0.00000 102 3PY 0.00122 0.00000 0.00000 0.00000 0.00006 103 3PZ 0.00000 0.00072 -0.00013 -0.00027 0.00000 104 4XX 0.00000 0.00009 -0.00874 0.00009 0.00000 105 4YY 0.00000 0.00037 -0.00872 -0.00003 0.00000 106 4ZZ 0.00000 0.00008 -0.00879 -0.00011 0.00000 107 4XY 0.00012 0.00000 0.00000 0.00000 0.00000 108 4XZ 0.00000 0.00007 0.00005 0.00020 0.00000 109 4YZ 0.00015 0.00000 0.00000 0.00000 0.00004 110 10 C 1S 0.00001 -0.00001 -0.00018 0.70221 0.70257 111 2S 0.00011 0.00017 -0.00039 0.03513 0.03645 112 2PX 0.00026 0.00020 0.00002 0.00041 0.00029 113 2PY -0.00009 -0.00010 -0.00016 0.00008 -0.00005 114 2PZ 0.00011 0.00007 -0.00002 0.00038 0.00042 115 3S -0.00157 -0.00120 0.00121 -0.01053 -0.02515 116 3PX -0.00142 -0.00074 0.00080 0.00035 0.00035 117 3PY 0.00030 0.00041 0.00052 0.00067 -0.00479 118 3PZ -0.00047 -0.00007 0.00087 -0.00144 -0.00404 119 4XX 0.00018 0.00011 0.00012 -0.00611 -0.00583 120 4YY 0.00010 0.00000 -0.00007 -0.00643 -0.00583 121 4ZZ 0.00004 0.00001 -0.00007 -0.00609 -0.00574 122 4XY -0.00006 -0.00007 0.00004 -0.00006 0.00001 123 4XZ 0.00005 0.00004 0.00014 0.00009 0.00008 124 4YZ -0.00002 -0.00004 0.00001 0.00010 -0.00002 125 11 C 1S -0.00001 -0.00001 -0.00018 0.70223 -0.70255 126 2S -0.00011 0.00017 -0.00039 0.03514 -0.03645 127 2PX 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178 18 H 1S 0.53453 179 2S 0.33361 180 19 H 1S 0.53453 181 2S 0.33361 182 20 H 1S 0.53121 183 2S 0.33292 184 21 H 1S 0.53091 185 2S 0.32221 186 22 H 1S 0.53121 187 2S 0.33292 188 23 H 1S 0.53091 189 2S 0.32221 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.082384 0.327552 -0.043914 0.008009 -0.045469 0.360505 2 C 0.327552 5.111681 0.351543 -0.043914 -0.030771 -0.029883 3 C -0.043914 0.351543 5.111681 0.327552 -0.029883 -0.030771 4 C 0.008009 -0.043914 0.327552 5.082384 0.360505 -0.045469 5 C -0.045469 -0.030771 -0.029883 0.360505 4.941698 0.664726 6 C 0.360505 -0.029883 -0.030771 -0.045469 0.664726 4.941698 7 H 0.005446 -0.000116 0.003026 -0.042708 0.367828 -0.047095 8 H -0.042708 0.003026 -0.000116 0.005446 -0.047095 0.367828 9 C 0.000408 -0.000047 -0.000047 0.000408 0.001171 0.001171 10 C -0.048107 -0.016249 -0.033795 0.343218 -0.026687 -0.028431 11 C 0.343218 -0.033795 -0.016249 -0.048107 -0.028431 -0.026687 12 H 0.002649 -0.000086 -0.000086 0.002649 0.001422 0.001422 13 H -0.000444 0.000014 0.000014 -0.000444 0.000368 0.000368 14 O -0.049861 0.002811 0.000215 0.000024 -0.000935 0.005344 15 O 0.000024 0.000215 0.002811 -0.049861 0.005344 -0.000935 16 H 0.002838 0.000491 0.000160 -0.064674 0.005960 0.000872 17 H -0.064674 0.000160 0.000491 0.002838 0.000872 0.005960 18 H 0.000148 0.005288 -0.036562 0.369219 -0.036686 0.006232 19 H 0.369219 -0.036562 0.005288 0.000148 0.006232 -0.036686 20 H -0.036319 0.360620 -0.032473 0.001133 0.000968 0.005205 21 H -0.025572 0.367222 -0.030269 0.001518 0.002201 -0.004543 22 H 0.001133 -0.032473 0.360620 -0.036319 0.005205 0.000968 23 H 0.001518 -0.030269 0.367222 -0.025572 -0.004543 0.002201 7 8 9 10 11 12 1 C 0.005446 -0.042708 0.000408 -0.048107 0.343218 0.002649 2 C -0.000116 0.003026 -0.000047 -0.016249 -0.033795 -0.000086 3 C 0.003026 -0.000116 -0.000047 -0.033795 -0.016249 -0.000086 4 C -0.042708 0.005446 0.000408 0.343218 -0.048107 0.002649 5 C 0.367828 -0.047095 0.001171 -0.026687 -0.028431 0.001422 6 C -0.047095 0.367828 0.001171 -0.028431 -0.026687 0.001422 7 H 0.592201 -0.006758 -0.000082 0.002309 0.000063 0.000313 8 H -0.006758 0.592201 -0.000082 0.000063 0.002309 0.000313 9 C -0.000082 -0.000082 4.639606 -0.059601 -0.059601 0.358832 10 C 0.002309 0.000063 -0.059601 4.892630 0.331143 0.001235 11 C 0.000063 0.002309 -0.059601 0.331143 4.892630 0.001235 12 H 0.000313 0.000313 0.358832 0.001235 0.001235 0.673620 13 H -0.000003 -0.000003 0.364983 0.003252 0.003252 -0.069857 14 O -0.000027 0.000132 0.264797 -0.036360 0.246286 -0.049626 15 O 0.000132 -0.000027 0.264797 0.246287 -0.036360 -0.049626 16 H -0.000173 0.000019 0.006309 0.365725 -0.034798 -0.000527 17 H 0.000019 -0.000173 0.006309 -0.034798 0.365725 -0.000527 18 H -0.005661 -0.000137 -0.000365 -0.037270 0.005480 0.000090 19 H -0.000137 -0.005661 -0.000365 0.005480 -0.037270 0.000090 20 H 0.000018 -0.000170 -0.000008 0.001435 -0.005205 -0.000003 21 H -0.000009 0.000506 0.000002 0.000220 0.003783 0.000001 22 H -0.000170 0.000018 -0.000008 -0.005205 0.001435 -0.000003 23 H 0.000506 -0.000009 0.000002 0.003783 0.000220 0.000001 13 14 15 16 17 18 1 C -0.000444 -0.049861 0.000024 0.002838 -0.064674 0.000148 2 C 0.000014 0.002811 0.000215 0.000491 0.000160 0.005288 3 C 0.000014 0.000215 0.002811 0.000160 0.000491 -0.036562 4 C -0.000444 0.000024 -0.049861 -0.064674 0.002838 0.369219 5 C 0.000368 -0.000935 0.005344 0.005960 0.000872 -0.036686 6 C 0.000368 0.005344 -0.000935 0.000872 0.005960 0.006232 7 H -0.000003 -0.000027 0.000132 -0.000173 0.000019 -0.005661 8 H -0.000003 0.000132 -0.000027 0.000019 -0.000173 -0.000137 9 C 0.364983 0.264797 0.264797 0.006309 0.006309 -0.000365 10 C 0.003252 -0.036360 0.246287 0.365725 -0.034798 -0.037270 11 C 0.003252 0.246286 -0.036360 -0.034798 0.365725 0.005480 12 H -0.069857 -0.049626 -0.049626 -0.000527 -0.000527 0.000090 13 H 0.627350 -0.034084 -0.034084 0.000260 0.000260 -0.000004 14 O -0.034084 8.247638 -0.048662 0.002296 -0.041649 -0.000065 15 O -0.034084 -0.048662 8.247638 -0.041649 0.002296 0.000432 16 H 0.000260 0.002296 -0.041649 0.627300 -0.005568 -0.003932 17 H 0.000260 -0.041649 0.002296 -0.005568 0.627300 -0.000193 18 H -0.000004 -0.000065 0.000432 -0.003932 -0.000193 0.606830 19 H -0.000004 0.000432 -0.000065 -0.000193 -0.003932 0.000001 20 H 0.000000 0.000069 0.000001 -0.000441 0.006535 -0.000157 21 H 0.000000 -0.000061 0.000001 0.000020 -0.000230 -0.000133 22 H 0.000000 0.000001 0.000069 0.006535 -0.000441 -0.001858 23 H 0.000000 0.000001 -0.000061 -0.000230 0.000020 -0.002562 19 20 21 22 23 1 C 0.369219 -0.036319 -0.025572 0.001133 0.001518 2 C -0.036562 0.360620 0.367222 -0.032473 -0.030269 3 C 0.005288 -0.032473 -0.030269 0.360620 0.367222 4 C 0.000148 0.001133 0.001518 -0.036319 -0.025572 5 C 0.006232 0.000968 0.002201 0.005205 -0.004543 6 C -0.036686 0.005205 -0.004543 0.000968 0.002201 7 H -0.000137 0.000018 -0.000009 -0.000170 0.000506 8 H -0.005661 -0.000170 0.000506 0.000018 -0.000009 9 C -0.000365 -0.000008 0.000002 -0.000008 0.000002 10 C 0.005480 0.001435 0.000220 -0.005205 0.003783 11 C -0.037270 -0.005205 0.003783 0.001435 0.000220 12 H 0.000090 -0.000003 0.000001 -0.000003 0.000001 13 H -0.000004 0.000000 0.000000 0.000000 0.000000 14 O 0.000432 0.000069 -0.000061 0.000001 0.000001 15 O -0.000065 0.000001 0.000001 0.000069 -0.000061 16 H -0.000193 -0.000441 0.000020 0.006535 -0.000230 17 H -0.003932 0.006535 -0.000230 -0.000441 0.000020 18 H 0.000001 -0.000157 -0.000133 -0.001858 -0.002562 19 H 0.606830 -0.001858 -0.002562 -0.000157 -0.000133 20 H -0.001858 0.605967 -0.036783 -0.008683 0.004279 21 H -0.002562 -0.036783 0.583397 0.004279 -0.009863 22 H -0.000157 -0.008683 0.004279 0.605967 -0.036783 23 H -0.000133 0.004279 -0.009863 -0.036783 0.583397 Mulliken charges: 1 1 C -0.147983 2 C -0.276459 3 C -0.276459 4 C -0.147983 5 C -0.113998 6 C -0.113998 7 H 0.131078 8 H 0.131078 9 C 0.211412 10 C 0.129724 11 C 0.129724 12 H 0.126467 13 H 0.138806 14 O -0.508716 15 O -0.508716 16 H 0.133402 17 H 0.133402 18 H 0.131865 19 H 0.131865 20 H 0.135870 21 H 0.146875 22 H 0.135870 23 H 0.146875 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016118 2 C 0.006286 3 C 0.006286 4 C -0.016118 5 C 0.017080 6 C 0.017080 9 C 0.476685 10 C 0.263126 11 C 0.263126 14 O -0.508716 15 O -0.508716 APT charges: 1 1 C 0.049084 2 C 0.091033 3 C 0.091033 4 C 0.049084 5 C -0.035101 6 C -0.035101 7 H 0.011831 8 H 0.011831 9 C 0.839480 10 C 0.434933 11 C 0.434933 12 H -0.093061 13 H -0.079990 14 O -0.688287 15 O -0.688287 16 H -0.070861 17 H -0.070861 18 H -0.043183 19 H -0.043183 20 H -0.042335 21 H -0.040329 22 H -0.042335 23 H -0.040329 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.005901 2 C 0.008369 3 C 0.008369 4 C 0.005901 5 C -0.023270 6 C -0.023270 9 C 0.666429 10 C 0.364072 11 C 0.364072 14 O -0.688287 15 O -0.688287 Electronic spatial extent (au): = 1343.1035 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6754 Y= 0.0000 Z= 0.0881 Tot= 1.6778 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8811 YY= -66.7229 ZZ= -62.1816 XY= 0.0000 XZ= 1.9487 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9525 YY= -1.7944 ZZ= 2.7469 XY= 0.0000 XZ= 1.9487 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.3698 YYY= 0.0000 ZZZ= -1.2828 XYY= -6.8158 XXY= 0.0000 XXZ= 3.2842 XZZ= 5.0456 YZZ= 0.0000 YYZ= 1.6155 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -894.7017 YYYY= -445.6099 ZZZZ= -349.6686 XXXY= 0.0000 XXXZ= 5.4141 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -2.3191 ZZZY= 0.0000 XXYY= -250.0531 XXZZ= -222.8157 YYZZ= -128.5712 XXYZ= 0.0000 YYXZ= -0.8283 ZZXY= 0.0000 N-N= 6.749066262878D+02 E-N=-2.515053782359D+03 KE= 4.960199752981D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.148003 29.025979 2 O -19.147999 29.025868 3 O -10.270338 15.888441 4 O -10.237730 15.886682 5 O -10.237544 15.894772 6 O -10.192321 15.894564 7 O -10.192293 15.885559 8 O -10.188883 15.882878 9 O -10.188703 15.889439 10 O -10.182187 15.875087 11 O -10.181336 15.888670 12 O -1.079003 2.271090 13 O -0.988643 2.734628 14 O -0.863258 1.364114 15 O -0.751948 1.611599 16 O -0.750885 1.498670 17 O -0.742102 1.487953 18 O -0.639410 1.697248 19 O -0.613844 1.655555 20 O -0.594222 1.496208 21 O -0.592836 1.385347 22 O -0.528678 1.004351 23 O -0.499175 1.573286 24 O -0.497108 1.188453 25 O -0.482779 1.455073 26 O -0.463443 1.149505 27 O -0.438168 1.470880 28 O -0.425411 1.185419 29 O -0.410119 1.247952 30 O -0.400080 1.349451 31 O -0.392427 1.552671 32 O -0.380534 1.272572 33 O -0.377141 1.418581 34 O -0.348714 1.567188 35 O -0.344940 1.574097 36 O -0.325571 2.237083 37 O -0.309059 1.459703 38 O -0.302317 1.580024 39 O -0.261941 1.612206 40 O -0.257652 2.138172 41 O -0.232181 1.732968 42 V 0.017469 1.384898 43 V 0.076171 0.907067 44 V 0.097385 1.288850 45 V 0.116761 0.925706 46 V 0.126804 1.647525 47 V 0.139419 1.036994 48 V 0.145294 1.227538 49 V 0.145501 1.326056 50 V 0.161939 1.279273 51 V 0.163583 1.437120 52 V 0.165199 1.462188 53 V 0.184130 1.231466 54 V 0.185444 1.244470 55 V 0.195132 1.330528 56 V 0.206792 1.720944 57 V 0.211610 1.642402 58 V 0.224739 1.678883 59 V 0.228396 1.345010 60 V 0.238406 2.262715 61 V 0.239834 1.342937 62 V 0.256816 1.671844 63 V 0.284356 1.908821 64 V 0.316901 2.134021 65 V 0.344926 1.940993 66 V 0.412314 2.084215 67 V 0.414580 2.306760 68 V 0.482693 1.591793 69 V 0.507011 2.120539 70 V 0.527164 1.955133 71 V 0.535601 1.884552 72 V 0.540798 2.626999 73 V 0.559943 2.117034 74 V 0.564685 2.336905 75 V 0.581442 1.864690 76 V 0.596313 2.428201 77 V 0.607635 2.275308 78 V 0.616797 2.488712 79 V 0.637086 2.072866 80 V 0.639006 2.727389 81 V 0.655241 2.555913 82 V 0.686248 2.595891 83 V 0.686549 2.258094 84 V 0.708335 2.306680 85 V 0.730287 2.110505 86 V 0.752589 2.250409 87 V 0.794190 2.417481 88 V 0.802982 2.483150 89 V 0.817738 2.356042 90 V 0.825673 2.815878 91 V 0.838850 2.570431 92 V 0.841881 2.706108 93 V 0.854250 2.520542 94 V 0.856024 2.398335 95 V 0.857284 2.699938 96 V 0.876614 2.743623 97 V 0.888611 2.396610 98 V 0.889500 2.818866 99 V 0.899358 2.612437 100 V 0.919023 2.545506 101 V 0.931548 2.697231 102 V 0.948393 2.792776 103 V 0.962358 2.762709 104 V 0.964051 2.503739 105 V 0.977223 2.597610 106 V 1.008643 2.595915 107 V 1.070070 2.655759 108 V 1.107316 2.604109 109 V 1.108403 2.749580 110 V 1.147202 2.600384 111 V 1.178598 2.470607 112 V 1.195584 2.769828 113 V 1.215934 2.252886 114 V 1.272005 2.385671 115 V 1.284793 2.421371 116 V 1.300878 2.671129 117 V 1.385275 2.960365 118 V 1.393039 2.854086 119 V 1.479624 2.625836 120 V 1.495972 2.645314 121 V 1.503248 2.698775 122 V 1.566465 2.836012 123 V 1.618788 2.806169 124 V 1.636166 2.820494 125 V 1.681341 2.894474 126 V 1.707063 3.007276 127 V 1.707864 2.953000 128 V 1.712531 3.023376 129 V 1.746573 3.099278 130 V 1.749883 3.004563 131 V 1.761733 3.038215 132 V 1.798944 3.075333 133 V 1.834618 3.160423 134 V 1.851491 3.053067 135 V 1.865302 3.147536 136 V 1.878026 3.566519 137 V 1.928307 3.416688 138 V 1.957434 3.268097 139 V 1.959291 3.421987 140 V 1.999321 3.447035 141 V 2.013071 3.952870 142 V 2.026601 3.614266 143 V 2.043209 3.410279 144 V 2.045764 3.629241 145 V 2.059921 3.704472 146 V 2.110503 3.472698 147 V 2.117960 3.452021 148 V 2.137188 3.626209 149 V 2.218586 3.817095 150 V 2.222345 3.630895 151 V 2.245368 3.718327 152 V 2.250939 3.954342 153 V 2.282066 3.635580 154 V 2.285167 3.656069 155 V 2.310645 3.676162 156 V 2.364173 3.797310 157 V 2.417371 3.754904 158 V 2.420579 3.906938 159 V 2.446787 3.920772 160 V 2.454275 3.866001 161 V 2.483784 3.936189 162 V 2.494378 3.967505 163 V 2.546863 4.033791 164 V 2.589885 4.107259 165 V 2.630359 4.334964 166 V 2.667283 4.166696 167 V 2.674615 4.225479 168 V 2.696777 4.184090 169 V 2.699856 4.172212 170 V 2.702999 4.205266 171 V 2.743157 4.380074 172 V 2.819703 4.336328 173 V 2.843540 4.520623 174 V 2.878589 4.677370 175 V 2.888331 4.567136 176 V 2.937285 4.677536 177 V 2.970389 4.504519 178 V 3.145813 5.105367 179 V 4.028666 10.807886 180 V 4.182259 10.211084 181 V 4.204138 10.679783 182 V 4.275298 10.184722 183 V 4.293750 10.399078 184 V 4.418465 10.691726 185 V 4.422059 10.511253 186 V 4.564750 10.565205 187 V 4.570098 10.684285 188 V 4.723817 11.154865 189 V 4.981174 11.893040 Total kinetic energy from orbitals= 4.960199752981D+02 Exact polarizability: 91.661 0.000 87.263 4.524 0.000 85.071 Approx polarizability: 121.204 0.000 141.886 5.895 0.000 125.786 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -5.8827 -0.0005 -0.0004 -0.0004 8.7557 9.7014 Low frequencies --- 82.0107 179.8790 221.6566 Diagonal vibrational polarizability: 11.8383372 3.6653716 7.4605806 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 82.0105 179.8744 221.6562 Red. masses -- 4.7992 2.3097 1.8454 Frc consts -- 0.0190 0.0440 0.0534 IR Inten -- 0.0565 6.1515 0.0037 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.03 -0.07 0.03 0.00 -0.02 0.00 0.01 -0.04 2 6 0.00 -0.07 -0.11 -0.01 0.00 0.05 -0.08 0.00 0.13 3 6 0.00 -0.07 0.11 -0.01 0.00 0.05 0.08 0.00 -0.13 4 6 0.06 0.03 0.07 0.03 0.00 -0.02 0.00 0.01 0.04 5 6 0.06 0.12 0.03 0.07 0.00 -0.02 -0.03 0.07 0.02 6 6 -0.06 0.12 -0.03 0.07 0.00 -0.02 0.03 0.07 -0.02 7 1 0.10 0.17 0.07 0.10 0.00 -0.02 -0.04 0.09 0.04 8 1 -0.10 0.17 -0.07 0.10 0.00 -0.02 0.04 0.09 -0.04 9 6 0.00 -0.15 0.00 -0.19 0.00 0.21 0.00 -0.03 0.00 10 6 -0.03 0.04 -0.05 0.00 0.00 -0.05 0.01 -0.04 0.02 11 6 0.03 0.04 0.05 0.00 0.00 -0.05 -0.01 -0.04 -0.02 12 1 0.00 -0.40 0.00 -0.64 0.00 0.16 0.00 -0.07 0.00 13 1 0.00 -0.06 0.00 -0.09 0.00 0.62 0.00 0.01 0.00 14 8 -0.04 -0.03 0.28 0.02 -0.02 -0.07 -0.03 -0.02 0.05 15 8 0.04 -0.03 -0.28 0.02 0.02 -0.07 0.03 -0.02 -0.05 16 1 -0.18 0.10 -0.05 0.00 -0.02 -0.04 -0.03 -0.06 0.03 17 1 0.18 0.10 0.05 0.00 0.02 -0.04 0.03 -0.06 -0.03 18 1 0.12 0.04 0.13 0.03 0.00 -0.02 -0.01 0.01 0.08 19 1 -0.12 0.04 -0.13 0.03 0.00 -0.02 0.01 0.01 -0.08 20 1 0.10 -0.22 -0.17 -0.06 0.00 0.05 -0.38 0.17 0.22 21 1 -0.05 0.00 -0.25 0.02 0.00 0.09 0.01 -0.19 0.42 22 1 -0.10 -0.22 0.17 -0.06 0.00 0.05 0.38 0.17 -0.22 23 1 0.05 0.00 0.25 0.02 0.00 0.09 -0.01 -0.19 -0.42 4 5 6 A A A Frequencies -- 223.0799 340.8105 349.4034 Red. masses -- 4.2792 4.5558 2.5006 Frc consts -- 0.1255 0.3118 0.1799 IR Inten -- 5.9140 0.1465 1.0231 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.11 -0.06 0.05 0.04 0.03 0.00 -0.07 2 6 -0.09 0.00 0.04 -0.04 -0.16 0.04 -0.09 0.00 0.13 3 6 -0.09 0.00 0.04 0.04 -0.16 -0.04 -0.09 0.00 0.13 4 6 -0.02 0.00 -0.11 0.06 0.05 -0.04 0.03 0.00 -0.07 5 6 0.20 0.00 -0.12 0.04 0.06 -0.03 -0.12 0.00 -0.07 6 6 0.20 0.00 -0.12 -0.04 0.06 0.03 -0.12 0.00 -0.07 7 1 0.44 0.00 -0.14 0.09 0.03 -0.05 -0.37 0.00 -0.05 8 1 0.44 0.00 -0.14 -0.09 0.03 0.05 -0.37 0.00 -0.05 9 6 0.01 0.00 0.04 0.00 -0.12 0.00 0.08 0.00 0.02 10 6 0.00 0.00 -0.06 -0.06 0.18 -0.05 0.08 0.01 -0.04 11 6 0.00 0.00 -0.06 0.06 0.18 0.05 0.08 -0.01 -0.04 12 1 0.25 0.00 0.06 0.00 -0.02 0.00 0.07 0.00 0.02 13 1 -0.04 0.00 -0.19 0.00 -0.32 0.00 0.08 0.00 0.02 14 8 -0.10 0.02 0.20 0.21 -0.04 -0.10 0.07 0.00 0.01 15 8 -0.10 -0.02 0.20 -0.21 -0.04 0.10 0.07 0.00 0.01 16 1 0.14 -0.01 -0.07 -0.05 0.27 -0.09 0.12 0.00 -0.04 17 1 0.14 0.01 -0.07 0.05 0.27 0.09 0.12 0.00 -0.04 18 1 -0.02 0.00 -0.12 0.29 0.06 -0.03 0.04 0.00 -0.08 19 1 -0.02 0.00 -0.12 -0.29 0.06 0.03 0.04 0.00 -0.08 20 1 -0.21 0.00 0.05 -0.16 -0.12 0.06 -0.34 0.00 0.15 21 1 -0.02 0.00 0.14 -0.04 -0.26 0.12 0.05 0.00 0.35 22 1 -0.21 0.00 0.05 0.16 -0.12 -0.06 -0.34 0.00 0.15 23 1 -0.02 0.00 0.14 0.04 -0.26 -0.12 0.05 0.00 0.35 7 8 9 A A A Frequencies -- 408.3576 482.8104 568.3996 Red. masses -- 4.3969 3.6530 4.1833 Frc consts -- 0.4320 0.5017 0.7963 IR Inten -- 0.3751 1.2705 1.0320 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.05 0.05 0.15 0.02 -0.01 -0.03 0.05 0.16 2 6 -0.09 0.12 -0.01 0.19 0.01 0.07 0.04 -0.08 0.04 3 6 0.09 0.12 0.01 0.19 -0.01 0.07 -0.04 -0.08 -0.04 4 6 0.13 0.05 -0.05 0.15 -0.02 -0.01 0.03 0.05 -0.16 5 6 0.26 0.03 -0.05 -0.03 0.00 0.00 -0.14 0.16 -0.14 6 6 -0.26 0.03 0.05 -0.03 0.00 0.00 0.14 0.16 0.14 7 1 0.52 0.00 -0.09 -0.49 0.00 0.03 -0.29 0.03 -0.22 8 1 -0.52 0.00 0.09 -0.49 0.00 0.03 0.29 0.03 0.22 9 6 0.00 -0.04 0.00 -0.12 0.00 -0.04 0.00 0.00 0.00 10 6 0.08 -0.07 -0.05 -0.03 0.00 -0.10 0.09 -0.04 -0.08 11 6 -0.08 -0.07 0.05 -0.03 0.00 -0.10 -0.09 -0.04 0.08 12 1 0.00 0.00 0.00 -0.01 0.00 -0.04 0.00 0.01 0.00 13 1 0.00 0.02 0.00 -0.14 0.00 -0.15 0.00 0.13 0.00 14 8 -0.05 -0.10 -0.06 -0.16 0.01 0.05 -0.10 -0.07 -0.03 15 8 0.05 -0.10 0.06 -0.16 -0.01 0.05 0.10 -0.07 0.03 16 1 0.15 -0.04 -0.06 -0.04 -0.04 -0.09 0.21 0.03 -0.12 17 1 -0.15 -0.04 0.06 -0.04 0.04 -0.09 -0.21 0.03 0.12 18 1 0.01 0.05 -0.04 0.22 -0.01 -0.01 0.06 0.06 0.05 19 1 -0.01 0.05 0.04 0.22 0.01 -0.01 -0.06 0.06 -0.05 20 1 -0.05 0.12 -0.02 0.14 -0.02 0.06 0.30 -0.09 0.03 21 1 -0.15 0.06 -0.06 0.18 -0.02 0.08 -0.10 -0.07 -0.19 22 1 0.05 0.12 0.02 0.14 0.02 0.06 -0.30 -0.09 -0.03 23 1 0.15 0.06 0.06 0.18 0.02 0.08 0.10 -0.07 0.19 10 11 12 A A A Frequencies -- 641.3394 652.8396 733.9140 Red. masses -- 5.7697 4.1347 1.7529 Frc consts -- 1.3982 1.0383 0.5563 IR Inten -- 1.0191 0.0465 38.7857 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.30 0.00 0.15 -0.07 0.03 -0.01 -0.03 -0.01 2 6 0.12 0.04 0.07 0.17 -0.08 0.08 0.07 -0.01 0.03 3 6 0.12 -0.04 0.07 -0.17 -0.08 -0.08 0.07 0.01 0.03 4 6 -0.02 -0.30 0.00 -0.15 -0.07 -0.03 -0.01 0.03 -0.01 5 6 -0.04 -0.01 -0.23 0.16 0.10 -0.07 -0.13 0.00 0.03 6 6 -0.04 0.01 -0.23 -0.16 0.10 0.07 -0.13 0.00 0.03 7 1 0.23 0.22 -0.10 0.38 0.09 -0.10 0.66 -0.03 -0.05 8 1 0.23 -0.22 -0.10 -0.38 0.09 0.10 0.66 0.03 -0.05 9 6 0.00 0.00 -0.01 0.00 0.08 0.00 -0.03 0.00 -0.03 10 6 -0.08 -0.05 0.19 -0.06 -0.09 -0.06 0.04 -0.01 -0.05 11 6 -0.08 0.05 0.19 0.06 -0.09 0.06 0.04 0.01 -0.05 12 1 -0.02 0.00 -0.01 0.00 0.04 0.00 -0.06 0.00 -0.03 13 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 14 8 0.01 -0.01 -0.03 0.04 0.07 0.03 0.00 0.06 0.01 15 8 0.01 0.01 -0.03 -0.04 0.07 -0.03 0.00 -0.06 0.01 16 1 -0.07 0.17 0.10 0.00 -0.05 -0.08 0.02 -0.05 -0.03 17 1 -0.07 -0.17 0.10 0.00 -0.05 0.08 0.02 0.05 -0.03 18 1 -0.06 -0.30 0.04 -0.13 -0.06 0.16 -0.01 0.03 -0.01 19 1 -0.06 0.30 0.04 0.13 -0.06 -0.16 -0.01 -0.03 -0.01 20 1 -0.04 -0.03 0.05 0.12 0.02 0.12 -0.03 0.01 0.05 21 1 0.09 -0.09 0.11 0.28 0.01 0.19 0.09 -0.06 0.11 22 1 -0.04 0.03 0.05 -0.12 0.02 -0.12 -0.03 -0.01 0.05 23 1 0.09 0.09 0.11 -0.28 0.01 -0.19 0.09 0.06 0.11 13 14 15 A A A Frequencies -- 744.3299 791.6759 812.5849 Red. masses -- 7.1262 2.1583 4.8431 Frc consts -- 2.3262 0.7970 1.8841 IR Inten -- 3.8497 4.4203 6.3664 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.05 0.02 -0.05 0.10 0.05 0.06 0.04 -0.03 2 6 -0.06 0.00 -0.02 -0.02 0.02 0.07 0.17 -0.05 0.05 3 6 -0.06 0.00 -0.02 -0.02 -0.02 0.07 -0.17 -0.05 -0.05 4 6 -0.02 -0.05 0.02 -0.05 -0.10 0.05 -0.06 0.04 0.03 5 6 0.08 0.00 0.01 -0.02 0.00 0.01 0.05 -0.04 0.08 6 6 0.08 0.00 0.01 -0.02 0.00 0.01 -0.05 -0.04 -0.08 7 1 -0.36 0.03 0.06 0.02 0.07 0.05 0.18 0.04 0.13 8 1 -0.36 -0.03 0.06 0.02 -0.07 0.05 -0.18 0.04 -0.13 9 6 -0.15 0.00 -0.13 0.04 0.00 0.03 0.00 -0.03 0.00 10 6 0.08 -0.14 0.03 0.02 -0.08 -0.15 0.03 0.20 0.09 11 6 0.08 0.14 0.03 0.02 0.08 -0.15 -0.03 0.20 -0.09 12 1 -0.40 0.00 -0.18 0.09 0.00 0.04 0.00 0.03 0.00 13 1 -0.12 0.00 0.04 0.04 0.00 0.00 0.00 0.30 0.00 14 8 0.05 0.40 0.03 0.02 -0.03 0.02 -0.18 -0.14 -0.04 15 8 0.05 -0.40 0.03 0.02 0.03 0.02 0.18 -0.14 0.04 16 1 0.00 -0.01 -0.02 0.11 -0.23 -0.09 0.06 0.23 0.09 17 1 0.00 0.01 -0.02 0.11 0.23 -0.09 -0.06 0.23 -0.09 18 1 -0.13 -0.05 0.08 -0.09 -0.10 0.11 0.20 0.05 -0.10 19 1 -0.13 0.05 0.08 -0.09 0.10 0.11 -0.20 0.05 0.10 20 1 -0.01 -0.01 -0.03 0.31 -0.24 -0.05 0.06 0.03 0.09 21 1 -0.08 0.02 -0.07 -0.19 0.20 -0.32 0.29 0.05 0.18 22 1 -0.01 0.01 -0.03 0.31 0.24 -0.05 -0.06 0.03 -0.09 23 1 -0.08 -0.02 -0.07 -0.19 -0.20 -0.32 -0.29 0.05 -0.18 16 17 18 A A A Frequencies -- 834.7068 859.3936 865.8216 Red. masses -- 2.1907 2.7231 2.1319 Frc consts -- 0.8993 1.1850 0.9416 IR Inten -- 0.1418 4.1446 9.1979 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.12 -0.02 0.06 0.15 0.01 0.11 0.03 0.00 2 6 0.02 -0.09 0.11 -0.03 -0.05 -0.01 -0.10 0.13 0.00 3 6 0.02 0.09 0.11 0.03 -0.05 0.01 -0.10 -0.13 0.00 4 6 -0.03 0.12 -0.02 -0.06 0.15 -0.01 0.11 -0.03 0.00 5 6 0.00 0.01 -0.10 0.02 -0.04 -0.13 -0.04 0.00 0.00 6 6 0.00 -0.01 -0.10 -0.02 -0.04 0.13 -0.04 0.00 0.00 7 1 -0.04 -0.02 -0.12 0.12 -0.30 -0.32 0.19 0.03 0.01 8 1 -0.04 0.02 -0.12 -0.12 -0.30 0.32 0.19 -0.03 0.01 9 6 0.00 0.00 -0.01 0.00 -0.02 0.00 -0.02 0.00 -0.02 10 6 0.00 0.06 0.07 -0.06 -0.01 0.16 0.02 0.08 0.03 11 6 0.00 -0.06 0.07 0.06 -0.01 -0.16 0.02 -0.08 0.03 12 1 -0.05 0.00 -0.01 0.00 0.01 0.00 -0.06 0.00 -0.02 13 1 0.00 0.00 0.02 0.00 -0.03 0.00 -0.02 0.00 0.00 14 8 0.00 0.03 -0.01 -0.02 0.01 0.02 -0.02 0.02 0.00 15 8 0.00 -0.03 -0.01 0.02 0.01 -0.02 -0.02 -0.02 0.00 16 1 -0.05 0.13 0.05 -0.15 -0.23 0.26 -0.02 0.17 0.00 17 1 -0.05 -0.13 0.05 0.15 -0.23 -0.26 -0.02 -0.17 0.00 18 1 -0.08 0.12 -0.11 -0.06 0.15 0.00 0.45 -0.03 -0.01 19 1 -0.08 -0.12 -0.11 0.06 0.15 0.00 0.45 0.03 -0.01 20 1 0.37 -0.35 -0.02 -0.08 -0.14 -0.05 0.08 -0.06 -0.09 21 1 -0.04 0.24 -0.23 -0.09 -0.12 -0.06 -0.11 0.34 -0.17 22 1 0.37 0.35 -0.02 0.08 -0.14 0.05 0.08 0.06 -0.09 23 1 -0.04 -0.24 -0.23 0.09 -0.12 0.06 -0.11 -0.34 -0.17 19 20 21 A A A Frequencies -- 916.2199 959.8040 971.3699 Red. masses -- 2.3683 2.3706 1.3479 Frc consts -- 1.1714 1.2867 0.7493 IR Inten -- 12.2341 0.0114 0.7733 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.06 0.03 -0.02 0.11 -0.13 0.02 0.00 0.01 2 6 0.04 0.02 0.12 0.01 -0.07 0.02 -0.02 0.00 0.00 3 6 -0.04 0.02 -0.12 0.01 0.07 0.02 0.02 0.00 0.00 4 6 0.10 -0.06 -0.03 -0.02 -0.11 -0.13 -0.02 0.00 -0.01 5 6 -0.01 0.02 0.01 0.01 -0.04 0.15 -0.11 0.00 0.03 6 6 0.01 0.02 -0.01 0.01 0.04 0.15 0.11 0.00 -0.03 7 1 0.08 0.08 0.05 0.00 -0.04 0.17 0.69 0.04 0.00 8 1 -0.08 0.08 -0.05 0.00 0.04 0.17 -0.69 0.04 0.00 9 6 0.00 -0.12 0.00 -0.01 0.00 -0.01 0.00 0.02 0.00 10 6 0.00 0.00 0.13 0.02 0.05 0.02 0.00 0.00 -0.01 11 6 0.00 0.00 -0.13 0.02 -0.05 0.02 0.00 0.00 0.01 12 1 0.00 -0.06 0.00 -0.04 0.00 -0.02 0.00 0.00 0.00 13 1 0.00 -0.25 0.00 -0.01 0.00 0.00 0.00 0.02 0.00 14 8 0.02 0.06 0.01 -0.01 0.00 -0.01 0.00 -0.01 0.00 15 8 -0.02 0.06 -0.01 -0.01 0.00 -0.01 0.00 -0.01 0.00 16 1 0.00 -0.17 0.20 0.11 0.30 -0.10 0.00 0.02 -0.02 17 1 0.00 -0.17 -0.20 0.11 -0.30 -0.10 0.00 0.02 0.02 18 1 0.26 -0.06 -0.03 -0.10 -0.12 -0.41 -0.06 0.00 -0.04 19 1 -0.26 -0.06 0.03 -0.10 0.12 -0.41 0.06 0.00 0.04 20 1 0.42 0.12 0.13 -0.06 -0.30 -0.07 0.03 -0.02 -0.01 21 1 -0.09 0.10 -0.15 0.00 0.00 -0.06 -0.06 -0.02 -0.05 22 1 -0.42 0.12 -0.13 -0.06 0.30 -0.07 -0.03 -0.02 0.01 23 1 0.09 0.10 0.15 0.00 0.00 -0.06 0.06 -0.02 0.05 22 23 24 A A A Frequencies -- 997.5409 999.6197 1003.2432 Red. masses -- 3.1320 4.9522 2.1892 Frc consts -- 1.8363 2.9155 1.2982 IR Inten -- 52.1214 9.9729 3.6439 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.05 0.02 -0.07 0.01 -0.02 0.09 0.08 0.08 2 6 0.00 -0.01 0.08 0.07 0.07 0.02 -0.04 -0.05 0.05 3 6 0.00 -0.01 -0.08 0.07 -0.07 0.02 0.04 -0.05 -0.05 4 6 0.05 0.05 -0.02 -0.07 -0.01 -0.02 -0.09 0.08 -0.08 5 6 0.02 -0.02 0.06 0.01 -0.01 0.02 0.06 -0.01 0.13 6 6 -0.02 -0.02 -0.06 0.01 0.01 0.02 -0.06 -0.01 -0.13 7 1 -0.08 0.05 0.11 -0.07 -0.04 0.00 -0.10 0.17 0.26 8 1 0.08 0.05 -0.11 -0.07 0.04 0.00 0.10 0.17 -0.26 9 6 0.00 0.29 0.00 0.26 0.00 0.20 0.00 -0.07 0.00 10 6 -0.11 -0.05 0.00 -0.22 0.13 -0.11 0.02 -0.02 -0.01 11 6 0.11 -0.05 0.00 -0.22 -0.13 -0.11 -0.02 -0.02 0.01 12 1 0.00 0.16 0.00 0.18 0.00 0.19 0.00 -0.03 0.00 13 1 0.00 0.37 0.00 0.28 0.00 0.25 0.00 -0.11 0.00 14 8 0.05 -0.11 0.04 0.05 0.15 -0.01 -0.02 0.04 -0.01 15 8 -0.05 -0.11 -0.04 0.05 -0.15 -0.01 0.02 0.04 0.01 16 1 -0.39 -0.01 0.00 -0.27 0.19 -0.13 0.13 -0.05 -0.01 17 1 0.39 -0.01 0.00 -0.27 -0.19 -0.13 -0.13 -0.05 0.01 18 1 0.17 0.05 -0.12 0.17 0.00 -0.14 -0.32 0.07 -0.27 19 1 -0.17 0.05 0.12 0.17 0.00 -0.14 0.32 0.07 0.27 20 1 0.25 0.02 0.08 0.07 0.16 0.05 0.12 -0.14 0.01 21 1 -0.14 -0.01 -0.14 -0.01 -0.11 0.01 -0.22 -0.14 -0.17 22 1 -0.25 0.02 -0.08 0.07 -0.16 0.05 -0.12 -0.14 -0.01 23 1 0.14 -0.01 0.14 -0.01 0.11 0.01 0.22 -0.14 0.17 25 26 27 A A A Frequencies -- 1035.0225 1050.6206 1055.8818 Red. masses -- 3.8594 2.7355 2.4472 Frc consts -- 2.4359 1.7790 1.6075 IR Inten -- 0.7102 7.1447 8.9834 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.21 -0.05 0.16 0.00 -0.02 -0.04 -0.05 -0.12 2 6 0.14 -0.03 0.01 -0.06 -0.13 -0.04 0.04 0.15 0.03 3 6 -0.14 -0.03 -0.01 -0.06 0.13 -0.04 0.04 -0.15 0.03 4 6 0.10 0.21 0.05 0.16 0.00 -0.02 -0.04 0.05 -0.12 5 6 -0.03 -0.09 0.08 -0.03 0.00 0.01 0.01 -0.01 0.05 6 6 0.03 -0.09 -0.08 -0.03 0.00 0.01 0.01 0.01 0.05 7 1 0.04 -0.18 0.01 0.13 -0.02 -0.02 -0.04 -0.26 -0.10 8 1 -0.04 -0.18 -0.01 0.13 0.02 -0.02 -0.04 0.26 -0.10 9 6 0.00 -0.02 0.00 0.05 0.00 0.06 -0.01 0.00 0.00 10 6 0.10 -0.11 -0.10 -0.13 -0.10 0.02 -0.06 -0.11 0.05 11 6 -0.10 -0.11 0.10 -0.13 0.10 0.02 -0.06 0.11 0.05 12 1 0.00 -0.08 0.00 0.13 0.00 0.07 0.04 0.00 0.00 13 1 0.00 -0.20 0.00 0.04 0.00 0.00 -0.02 0.00 -0.05 14 8 0.04 0.04 0.01 0.02 0.02 0.00 0.02 -0.02 0.00 15 8 -0.04 0.04 -0.01 0.02 -0.02 0.00 0.02 0.02 0.00 16 1 0.11 -0.27 -0.04 -0.20 -0.36 0.13 0.01 -0.22 0.09 17 1 -0.11 -0.27 0.04 -0.20 0.36 0.13 0.01 0.22 0.09 18 1 0.26 0.22 0.16 0.14 0.00 -0.06 -0.15 0.04 -0.12 19 1 -0.26 0.22 -0.16 0.14 0.00 -0.06 -0.15 -0.04 -0.12 20 1 -0.05 0.02 0.04 -0.17 -0.37 -0.12 0.06 0.05 -0.02 21 1 0.25 0.01 0.15 0.06 0.07 -0.01 0.21 0.45 0.08 22 1 0.05 0.02 -0.04 -0.17 0.37 -0.12 0.06 -0.05 -0.02 23 1 -0.25 0.01 -0.15 0.06 -0.07 -0.01 0.21 -0.45 0.08 28 29 30 A A A Frequencies -- 1108.6985 1114.8398 1140.4465 Red. masses -- 6.9741 1.7387 2.7904 Frc consts -- 5.0509 1.2732 2.1383 IR Inten -- 18.0123 0.1834 165.7621 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.02 0.01 -0.03 -0.01 0.11 0.03 0.00 0.00 2 6 0.01 -0.02 0.00 0.05 0.00 -0.11 -0.01 0.00 -0.01 3 6 -0.01 -0.02 0.00 -0.05 0.00 0.11 -0.01 0.00 -0.01 4 6 -0.06 -0.02 -0.01 0.03 -0.01 -0.11 0.03 0.00 0.00 5 6 0.03 0.00 -0.03 -0.01 0.03 0.01 -0.01 0.00 0.00 6 6 -0.03 0.00 0.03 0.01 0.03 -0.01 -0.01 0.00 0.00 7 1 -0.02 0.07 0.02 0.01 0.18 0.11 0.02 -0.03 -0.02 8 1 0.02 0.07 -0.02 -0.01 0.18 -0.11 0.02 0.03 -0.02 9 6 0.00 0.22 0.00 0.00 0.02 0.00 0.08 0.00 0.24 10 6 0.37 0.03 0.19 -0.02 -0.03 0.05 0.10 -0.05 0.03 11 6 -0.37 0.03 -0.19 0.02 -0.03 -0.05 0.10 0.05 0.03 12 1 0.00 -0.30 0.00 0.00 0.05 0.00 0.56 0.00 0.27 13 1 0.00 -0.12 0.00 0.00 -0.07 0.00 -0.09 0.00 -0.34 14 8 0.18 -0.08 0.11 0.00 0.00 0.02 -0.11 0.05 -0.11 15 8 -0.18 -0.08 -0.11 0.00 0.00 -0.02 -0.11 -0.05 -0.11 16 1 0.23 0.23 0.11 -0.01 -0.16 0.09 0.00 0.22 -0.08 17 1 -0.23 0.23 -0.11 0.01 -0.16 -0.09 0.00 -0.22 -0.08 18 1 -0.25 -0.02 0.03 0.17 -0.02 -0.44 -0.23 0.00 0.19 19 1 0.25 -0.02 -0.03 -0.17 -0.02 0.44 -0.23 0.00 0.19 20 1 0.00 -0.05 -0.01 -0.26 0.10 -0.05 -0.03 -0.02 -0.02 21 1 0.04 0.04 0.01 0.17 -0.13 0.18 0.07 0.14 0.03 22 1 0.00 -0.05 0.01 0.26 0.10 0.05 -0.03 0.02 -0.02 23 1 -0.04 0.04 -0.01 -0.17 -0.13 -0.18 0.07 -0.14 0.03 31 32 33 A A A Frequencies -- 1152.8560 1175.9766 1195.8846 Red. masses -- 1.0374 1.3438 1.7399 Frc consts -- 0.8123 1.0950 1.4661 IR Inten -- 1.5712 14.4107 112.9407 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.04 0.00 0.01 -0.05 0.00 -0.01 2 6 -0.01 0.01 0.00 -0.01 0.00 -0.02 0.01 0.01 0.02 3 6 -0.01 -0.01 0.00 -0.01 0.00 -0.02 0.01 -0.01 0.02 4 6 0.00 0.02 0.00 0.04 0.00 0.01 -0.05 0.00 -0.01 5 6 0.00 0.02 -0.01 0.00 0.01 0.00 0.01 -0.02 0.00 6 6 0.00 -0.02 -0.01 0.00 -0.01 0.00 0.01 0.02 0.00 7 1 0.02 0.49 0.31 0.02 0.10 0.05 -0.03 -0.10 -0.05 8 1 0.02 -0.49 0.31 0.02 -0.10 0.05 -0.03 0.10 -0.05 9 6 0.00 0.00 0.02 0.12 0.00 -0.06 0.13 0.00 0.00 10 6 0.01 0.00 0.00 0.00 -0.01 -0.01 0.08 -0.02 0.04 11 6 0.01 0.00 0.00 0.00 0.01 -0.01 0.08 0.02 0.04 12 1 0.05 0.00 0.02 -0.41 0.00 -0.12 -0.27 0.00 -0.06 13 1 -0.02 0.00 -0.04 0.27 0.00 0.45 0.22 0.00 0.32 14 8 -0.01 0.01 -0.01 -0.04 -0.01 0.02 -0.09 0.01 -0.03 15 8 -0.01 -0.01 -0.01 -0.04 0.01 0.02 -0.09 -0.01 -0.03 16 1 -0.05 -0.15 0.07 -0.02 0.18 -0.09 -0.03 -0.36 0.18 17 1 -0.05 0.15 0.07 -0.02 -0.18 -0.09 -0.03 0.36 0.18 18 1 -0.07 0.01 -0.30 -0.29 0.00 0.16 0.30 -0.01 -0.17 19 1 -0.07 -0.01 -0.30 -0.29 0.00 0.16 0.30 0.01 -0.17 20 1 0.07 0.13 0.04 -0.04 -0.03 -0.03 -0.03 -0.05 -0.01 21 1 0.06 0.09 0.03 0.16 0.23 0.08 -0.13 -0.19 -0.06 22 1 0.07 -0.13 0.04 -0.04 0.03 -0.03 -0.03 0.05 -0.01 23 1 0.06 -0.09 0.03 0.16 -0.23 0.08 -0.13 0.19 -0.06 34 35 36 A A A Frequencies -- 1212.2293 1223.0192 1262.4161 Red. masses -- 1.2449 1.0643 1.2673 Frc consts -- 1.0779 0.9379 1.1899 IR Inten -- 2.6956 0.1543 0.1131 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.02 0.02 0.00 0.00 0.00 -0.07 0.00 0.01 2 6 -0.05 -0.03 0.01 0.00 0.00 0.00 0.06 -0.01 -0.04 3 6 -0.05 0.03 0.01 0.00 0.00 0.00 -0.06 -0.01 0.04 4 6 0.07 -0.02 0.02 0.00 0.00 0.00 0.07 0.00 -0.01 5 6 -0.02 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 6 6 -0.02 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 7 1 0.04 -0.22 -0.13 0.00 -0.01 0.00 0.00 -0.03 -0.01 8 1 0.04 0.22 -0.13 0.00 -0.01 0.00 0.00 -0.03 0.01 9 6 0.02 0.00 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 10 6 -0.01 -0.02 0.00 0.00 0.00 0.00 -0.02 0.00 0.03 11 6 -0.01 0.02 0.00 0.00 0.00 0.00 0.02 0.00 -0.03 12 1 -0.03 0.00 -0.01 0.00 0.68 0.00 0.00 -0.01 0.00 13 1 0.03 0.00 0.04 0.00 -0.71 0.00 0.00 0.02 0.00 14 8 -0.01 0.00 0.00 -0.02 -0.02 0.03 0.00 0.00 -0.01 15 8 -0.01 0.00 0.00 0.02 -0.02 -0.03 0.00 0.00 0.01 16 1 -0.02 0.02 -0.01 0.01 0.09 -0.03 -0.10 0.17 -0.03 17 1 -0.02 -0.02 -0.01 -0.01 0.09 0.03 0.10 0.17 0.03 18 1 -0.21 -0.04 -0.30 -0.01 0.00 0.04 -0.42 0.00 0.14 19 1 -0.21 0.04 -0.30 0.01 0.00 -0.04 0.42 0.00 -0.14 20 1 0.30 0.40 0.15 0.00 -0.01 0.00 0.06 0.30 0.08 21 1 -0.10 -0.06 -0.05 0.00 0.01 0.00 -0.09 -0.38 -0.01 22 1 0.30 -0.40 0.15 0.00 -0.01 0.00 -0.06 0.30 -0.08 23 1 -0.10 0.06 -0.05 0.00 0.01 0.00 0.09 -0.38 0.01 37 38 39 A A A Frequencies -- 1271.8315 1284.1746 1326.5210 Red. masses -- 1.6789 1.3367 1.3868 Frc consts -- 1.6000 1.2988 1.4377 IR Inten -- 1.6237 0.8273 0.3986 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.05 0.10 0.09 0.01 0.02 0.00 -0.01 -0.04 2 6 0.01 -0.01 -0.04 -0.04 -0.01 -0.06 -0.01 -0.03 -0.01 3 6 0.01 0.01 -0.04 0.04 -0.01 0.06 0.01 -0.03 0.01 4 6 -0.03 -0.05 0.10 -0.09 0.01 -0.02 0.00 -0.01 0.04 5 6 0.01 -0.04 -0.02 0.01 -0.01 0.02 0.00 0.00 -0.02 6 6 0.01 0.04 -0.02 -0.01 -0.01 -0.02 0.00 0.00 0.02 7 1 -0.04 -0.20 -0.13 0.00 -0.02 0.02 0.00 0.03 -0.01 8 1 -0.04 0.20 -0.13 0.00 -0.02 -0.02 0.00 0.03 0.01 9 6 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.00 10 6 0.04 0.10 -0.03 0.01 0.00 0.00 0.03 0.08 -0.07 11 6 0.04 -0.10 -0.03 -0.01 0.00 0.00 -0.03 0.08 0.07 12 1 0.04 0.00 0.01 0.00 0.00 0.00 0.00 0.20 0.00 13 1 -0.05 0.00 -0.07 0.00 0.00 0.00 0.00 0.04 0.00 14 8 0.00 0.01 0.00 0.00 0.00 0.01 0.01 -0.02 0.01 15 8 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.01 -0.02 -0.01 16 1 -0.19 -0.24 0.13 0.11 -0.03 0.00 -0.01 -0.56 0.20 17 1 -0.19 0.24 0.13 -0.11 -0.03 0.00 0.01 -0.56 -0.20 18 1 -0.14 -0.06 -0.22 0.38 0.02 0.26 -0.20 -0.02 -0.13 19 1 -0.14 0.06 -0.22 -0.38 0.02 -0.26 0.20 -0.02 0.13 20 1 -0.15 -0.10 -0.06 0.17 0.42 0.09 0.13 0.18 0.06 21 1 0.27 0.32 0.14 -0.11 -0.19 -0.02 0.01 -0.01 0.01 22 1 -0.15 0.10 -0.06 -0.17 0.42 -0.09 -0.13 0.18 -0.06 23 1 0.27 -0.32 0.14 0.11 -0.19 0.02 -0.01 -0.01 -0.01 40 41 42 A A A Frequencies -- 1344.2451 1357.9291 1359.2495 Red. masses -- 1.3238 1.2299 1.4596 Frc consts -- 1.4094 1.3362 1.5888 IR Inten -- 0.2700 2.5666 0.3597 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.02 0.03 -0.02 0.00 -0.04 0.01 0.10 2 6 0.06 0.07 0.03 0.02 0.07 0.01 -0.04 -0.04 -0.02 3 6 -0.06 0.07 -0.03 0.02 -0.07 0.01 0.04 -0.04 0.02 4 6 -0.01 -0.01 -0.02 0.03 0.02 0.00 0.04 0.01 -0.10 5 6 0.00 -0.04 -0.04 0.00 0.00 -0.01 0.00 -0.03 0.02 6 6 0.00 -0.04 0.04 0.00 0.00 -0.01 0.00 -0.03 -0.02 7 1 0.01 0.26 0.17 0.00 0.00 -0.01 0.00 0.09 0.10 8 1 -0.01 0.26 -0.17 0.00 0.00 -0.01 0.00 0.09 -0.10 9 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 10 6 -0.01 0.03 -0.01 0.04 -0.03 -0.01 -0.05 0.02 0.03 11 6 0.01 0.03 0.01 0.04 0.03 -0.01 0.05 0.02 -0.03 12 1 0.00 0.09 0.00 0.00 0.00 0.00 0.00 0.11 0.00 13 1 0.00 0.06 0.00 -0.02 0.00 -0.02 0.00 0.16 0.00 14 8 0.01 -0.01 0.01 0.01 -0.02 0.02 0.01 -0.01 0.02 15 8 -0.01 -0.01 -0.01 0.01 0.02 0.02 -0.01 -0.01 -0.02 16 1 0.10 -0.16 0.06 -0.52 0.11 -0.03 0.24 -0.09 0.05 17 1 -0.10 -0.16 -0.06 -0.52 -0.11 -0.03 -0.24 -0.09 -0.05 18 1 0.09 0.00 0.26 -0.22 0.01 -0.13 -0.19 0.03 0.42 19 1 -0.09 0.00 -0.26 -0.22 -0.01 -0.13 0.19 0.03 -0.42 20 1 -0.20 -0.27 -0.09 -0.15 -0.16 -0.07 -0.01 0.00 0.00 21 1 -0.20 -0.31 -0.11 -0.19 -0.20 -0.12 0.20 0.33 0.11 22 1 0.20 -0.27 0.09 -0.15 0.16 -0.07 0.01 0.00 0.00 23 1 0.20 -0.31 0.11 -0.19 0.20 -0.12 -0.20 0.33 -0.11 43 44 45 A A A Frequencies -- 1369.1232 1377.1693 1416.8264 Red. masses -- 1.2694 1.4328 1.4796 Frc consts -- 1.4020 1.6011 1.7499 IR Inten -- 0.0054 2.1173 1.6947 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.02 -0.06 0.00 0.02 0.01 -0.04 0.11 2 6 0.02 0.02 0.01 -0.01 -0.05 -0.01 0.02 0.05 -0.01 3 6 -0.02 0.02 -0.01 -0.01 0.05 -0.01 0.02 -0.05 -0.01 4 6 0.01 -0.02 0.02 -0.06 0.00 0.02 0.01 0.04 0.11 5 6 0.00 0.04 0.06 0.00 -0.01 0.00 0.00 -0.01 -0.02 6 6 0.00 0.04 -0.06 0.00 0.01 0.00 0.00 0.01 -0.02 7 1 -0.02 -0.31 -0.19 -0.01 -0.02 -0.01 0.00 -0.02 -0.04 8 1 0.02 -0.31 0.19 -0.01 0.02 -0.01 0.00 0.02 -0.04 9 6 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 10 6 -0.05 0.00 0.02 0.03 -0.10 -0.01 -0.04 -0.06 0.00 11 6 0.05 0.00 -0.02 0.03 0.10 -0.01 -0.04 0.06 0.00 12 1 0.00 0.17 0.00 0.00 0.00 0.00 0.02 0.00 0.00 13 1 0.00 0.20 0.00 0.01 0.00 0.01 0.03 0.00 0.05 14 8 0.03 -0.02 0.03 0.01 -0.02 0.02 -0.01 0.00 -0.01 15 8 -0.03 -0.02 -0.03 0.01 0.02 0.02 -0.01 0.00 -0.01 16 1 0.53 -0.02 -0.02 -0.31 0.29 -0.16 0.42 0.18 -0.13 17 1 -0.53 -0.02 0.02 -0.31 -0.29 -0.16 0.42 -0.18 -0.13 18 1 0.01 -0.02 -0.13 0.41 0.00 -0.13 0.01 0.03 -0.41 19 1 -0.01 -0.02 0.13 0.41 0.00 -0.13 0.01 -0.03 -0.41 20 1 -0.04 -0.05 -0.01 0.08 0.10 0.05 -0.16 -0.20 -0.09 21 1 -0.07 -0.11 -0.05 0.17 0.18 0.09 -0.03 -0.07 0.01 22 1 0.04 -0.05 0.01 0.08 -0.10 0.05 -0.16 0.20 -0.09 23 1 0.07 -0.11 0.05 0.17 -0.18 0.09 -0.03 0.07 0.01 46 47 48 A A A Frequencies -- 1429.9334 1457.1103 1517.7676 Red. masses -- 1.6319 1.2830 1.0785 Frc consts -- 1.9660 1.6049 1.4638 IR Inten -- 0.5457 10.9668 0.4948 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 -0.09 0.01 0.00 0.01 -0.01 0.01 -0.01 2 6 -0.01 -0.03 0.00 0.00 0.00 0.00 -0.04 0.04 -0.02 3 6 0.01 -0.03 0.00 0.00 0.00 0.00 0.04 0.04 0.02 4 6 0.01 0.04 0.09 -0.01 0.00 -0.01 0.01 0.01 0.01 5 6 -0.01 -0.05 -0.11 0.00 0.00 0.00 0.00 0.00 -0.01 6 6 0.01 -0.05 0.11 0.00 0.00 0.00 0.00 0.00 0.01 7 1 0.01 0.39 0.18 0.00 -0.02 -0.01 0.00 0.03 0.01 8 1 -0.01 0.39 -0.18 0.00 -0.02 0.01 0.00 0.03 -0.01 9 6 0.00 -0.01 0.00 0.00 -0.12 0.00 0.00 0.00 0.00 10 6 -0.04 -0.04 0.01 0.05 -0.02 0.01 -0.01 0.00 0.00 11 6 0.04 -0.04 -0.01 -0.05 -0.02 -0.01 0.01 0.00 0.00 12 1 0.00 0.11 0.00 0.00 0.71 0.00 0.00 -0.02 0.00 13 1 0.00 0.13 0.00 0.00 0.60 0.00 0.00 -0.01 0.00 14 8 0.01 0.00 0.01 0.03 0.01 0.02 0.00 0.00 0.00 15 8 -0.01 0.00 -0.01 -0.03 0.01 -0.02 0.00 0.00 0.00 16 1 0.35 0.18 -0.10 -0.21 0.08 -0.01 0.04 0.01 -0.01 17 1 -0.35 0.18 0.10 0.21 0.08 0.01 -0.04 0.01 0.01 18 1 0.00 0.04 -0.23 0.04 0.00 -0.01 -0.01 0.01 -0.01 19 1 0.00 0.04 0.23 -0.04 0.00 0.01 0.01 0.01 0.01 20 1 0.08 0.19 0.07 0.01 -0.02 -0.01 0.42 -0.24 -0.13 21 1 0.01 0.07 -0.04 0.02 0.00 0.03 0.13 -0.24 0.41 22 1 -0.08 0.19 -0.07 -0.01 -0.02 0.01 -0.42 -0.24 0.13 23 1 -0.01 0.07 0.04 -0.02 0.00 -0.03 -0.13 -0.24 -0.41 49 50 51 A A A Frequencies -- 1536.8575 1580.6842 1693.7270 Red. masses -- 1.0948 1.0964 5.6934 Frc consts -- 1.5235 1.6140 9.6229 IR Inten -- 3.5014 4.5873 1.2299 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 2 6 -0.04 0.04 -0.02 0.00 0.00 0.00 -0.01 -0.01 0.00 3 6 -0.04 -0.04 -0.02 0.00 0.00 0.00 -0.01 0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 5 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.45 0.05 6 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.45 0.05 7 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.03 -0.12 -0.41 8 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.03 0.12 -0.41 9 6 0.00 0.00 0.00 -0.07 0.00 -0.05 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.01 0.00 0.00 0.02 0.01 0.00 11 6 0.00 0.00 0.00 0.01 0.00 0.00 0.02 -0.01 0.00 12 1 -0.01 0.00 0.00 0.70 0.00 0.05 -0.04 0.00 0.00 13 1 0.00 0.00 -0.01 0.16 0.00 0.69 -0.01 0.00 -0.05 14 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 16 1 -0.03 -0.01 0.00 -0.02 -0.01 0.01 -0.05 -0.02 0.01 17 1 -0.03 0.01 0.00 -0.02 0.01 0.01 -0.05 0.02 0.01 18 1 -0.02 -0.01 0.01 0.00 0.00 0.01 -0.02 -0.07 -0.28 19 1 -0.02 0.01 0.01 0.00 0.00 0.01 -0.02 0.07 -0.28 20 1 0.42 -0.24 -0.14 0.01 0.00 0.00 0.07 0.00 -0.01 21 1 0.12 -0.24 0.41 0.00 0.00 0.00 0.03 0.00 0.06 22 1 0.42 0.24 -0.14 0.01 0.00 0.00 0.07 0.00 -0.01 23 1 0.12 0.24 0.41 0.00 0.00 0.00 0.03 0.00 0.06 52 53 54 A A A Frequencies -- 3017.0916 3042.4305 3046.0038 Red. masses -- 1.0618 1.0765 1.0772 Frc consts -- 5.6946 5.8710 5.8888 IR Inten -- 105.7839 1.1465 32.8083 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 2 6 0.00 0.00 0.00 -0.01 0.02 -0.03 0.01 -0.02 0.03 3 6 0.00 0.00 0.00 0.01 0.02 0.03 -0.01 -0.02 -0.03 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 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 -0.02 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 -0.02 -0.04 0.00 -0.02 -0.04 11 6 0.00 0.00 0.00 0.00 -0.02 0.04 0.00 -0.02 0.04 12 1 -0.12 0.00 0.92 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.33 0.00 -0.11 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 0.04 0.04 0.18 0.44 0.03 0.19 0.47 17 1 0.00 -0.01 0.04 -0.04 0.18 -0.44 -0.03 0.19 -0.47 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 0.00 20 1 0.00 0.00 0.00 0.02 -0.17 0.46 -0.02 0.15 -0.42 21 1 0.00 0.00 0.00 0.13 -0.06 -0.10 -0.14 0.06 0.10 22 1 0.00 0.00 0.00 -0.02 -0.17 -0.46 0.02 0.15 0.42 23 1 0.00 0.00 0.00 -0.13 -0.06 0.10 0.14 0.06 -0.10 55 56 57 A A A Frequencies -- 3055.9058 3061.7893 3075.8408 Red. masses -- 1.0734 1.0793 1.1053 Frc consts -- 5.9061 5.9611 6.1612 IR Inten -- 6.0221 102.5417 88.4806 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 0.02 -0.02 0.03 0.01 -0.02 0.02 0.00 0.00 0.00 3 6 0.02 0.02 0.03 0.01 0.02 0.02 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 0.01 0.01 0.00 -0.01 -0.08 0.00 0.05 10 6 0.00 -0.01 -0.03 0.00 0.02 0.04 0.00 0.00 0.01 11 6 0.00 0.01 -0.03 0.00 -0.02 0.04 0.00 0.00 0.01 12 1 0.00 0.00 -0.05 -0.01 0.00 0.10 0.02 0.00 -0.31 13 1 0.06 0.00 -0.02 -0.16 0.00 0.04 0.89 0.00 -0.25 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 0.03 0.16 0.37 -0.04 -0.21 -0.50 -0.01 -0.05 -0.12 17 1 0.03 -0.16 0.37 -0.04 0.21 -0.50 -0.01 0.05 -0.12 18 1 0.00 0.02 0.00 0.00 0.14 0.00 0.00 0.05 0.00 19 1 0.00 -0.02 0.00 0.00 -0.14 0.00 0.00 -0.05 0.00 20 1 -0.02 0.18 -0.49 -0.01 0.12 -0.33 0.00 0.01 -0.02 21 1 -0.18 0.07 0.12 -0.15 0.06 0.10 -0.02 0.01 0.01 22 1 -0.02 -0.18 -0.49 -0.01 -0.12 -0.33 0.00 -0.01 -0.02 23 1 -0.18 -0.07 0.12 -0.15 -0.06 0.10 -0.02 -0.01 0.01 58 59 60 A A A Frequencies -- 3093.4882 3098.4035 3099.9988 Red. masses -- 1.0977 1.0875 1.0885 Frc consts -- 6.1893 6.1509 6.1629 IR Inten -- 3.4497 68.3980 10.5911 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 0.00 0.05 0.00 0.00 0.06 0.00 2 6 -0.04 0.01 0.04 -0.02 0.01 0.02 0.00 0.00 -0.01 3 6 0.04 0.01 -0.04 0.02 0.01 -0.02 0.00 0.00 -0.01 4 6 0.00 -0.03 0.00 0.00 0.05 0.00 0.00 -0.06 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 -0.01 0.02 0.00 0.03 -0.04 0.00 -0.03 0.03 8 1 0.00 -0.01 -0.02 0.00 0.03 0.04 0.00 0.03 0.03 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 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 13 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 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 0.01 0.03 0.00 -0.02 -0.05 0.00 0.04 0.10 17 1 0.00 0.01 -0.03 0.00 -0.02 0.05 0.00 -0.04 0.10 18 1 0.00 0.30 -0.01 0.01 -0.63 0.02 -0.01 0.68 -0.02 19 1 0.00 0.30 0.01 -0.01 -0.63 -0.02 -0.01 -0.68 -0.02 20 1 -0.02 0.08 -0.22 0.00 0.02 -0.05 0.01 -0.04 0.12 21 1 0.47 -0.21 -0.30 0.24 -0.10 -0.15 -0.03 0.01 0.02 22 1 0.02 0.08 0.22 0.00 0.02 0.05 0.01 0.04 0.12 23 1 -0.47 -0.21 0.30 -0.24 -0.10 0.15 -0.03 -0.01 0.02 61 62 63 A A A Frequencies -- 3113.2464 3185.5558 3207.7019 Red. masses -- 1.1002 1.0858 1.1018 Frc consts -- 6.2830 6.4917 6.6795 IR Inten -- 45.5176 7.6401 26.1226 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.04 0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.04 -0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.03 -0.05 0.00 0.04 -0.05 6 6 0.00 0.00 0.00 0.00 0.03 0.05 0.00 -0.04 -0.05 7 1 0.00 -0.01 0.01 0.04 -0.39 0.58 0.04 -0.40 0.58 8 1 0.00 0.01 0.01 -0.04 -0.39 -0.58 0.04 0.40 0.58 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 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 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.09 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 19 1 0.00 -0.09 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 20 1 -0.02 0.10 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.51 -0.23 -0.32 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.02 -0.10 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.51 0.23 -0.32 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 -- 884.379491552.735861703.80578 X 0.99968 0.00000 0.02522 Y 0.00000 1.00000 0.00000 Z -0.02522 0.00000 0.99968 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09794 0.05578 0.05084 Rotational constants (GHZ): 2.04069 1.16230 1.05924 Zero-point vibrational energy 525096.6 (Joules/Mol) 125.50111 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 117.99 258.80 318.91 320.96 490.35 (Kelvin) 502.71 587.53 694.66 817.80 922.74 939.29 1055.94 1070.92 1139.04 1169.13 1200.96 1236.47 1245.72 1318.23 1380.94 1397.58 1435.24 1438.23 1443.44 1489.16 1511.61 1519.18 1595.17 1604.00 1640.85 1658.70 1691.97 1720.61 1744.13 1759.65 1816.33 1829.88 1847.64 1908.57 1934.07 1953.75 1955.65 1969.86 1981.44 2038.49 2057.35 2096.45 2183.73 2211.19 2274.25 2436.89 4340.92 4377.37 4382.51 4396.76 4405.23 4425.44 4450.83 4457.91 4460.20 4479.26 4583.30 4615.16 Zero-point correction= 0.199999 (Hartree/Particle) Thermal correction to Energy= 0.208132 Thermal correction to Enthalpy= 0.209076 Thermal correction to Gibbs Free Energy= 0.167018 Sum of electronic and zero-point Energies= -500.385711 Sum of electronic and thermal Energies= -500.377578 Sum of electronic and thermal Enthalpies= -500.376634 Sum of electronic and thermal Free Energies= -500.418691 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.605 33.798 88.518 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.238 Vibrational 128.827 27.837 18.312 Vibration 1 0.600 1.961 3.842 Vibration 2 0.629 1.867 2.330 Vibration 3 0.648 1.808 1.946 Vibration 4 0.649 1.806 1.934 Vibration 5 0.720 1.594 1.208 Vibration 6 0.727 1.576 1.169 Vibration 7 0.773 1.452 0.932 Vibration 8 0.839 1.288 0.703 Vibration 9 0.924 1.100 0.507 Q Log10(Q) Ln(Q) Total Bot 0.150360D-76 -76.822867 -176.891189 Total V=0 0.147902D+16 15.169974 34.930156 Vib (Bot) 0.372502D-90 -90.428871 -208.220171 Vib (Bot) 1 0.251039D+01 0.399742 0.920440 Vib (Bot) 2 0.111667D+01 0.047923 0.110347 Vib (Bot) 3 0.891768D+00 -0.049748 -0.114549 Vib (Bot) 4 0.885543D+00 -0.052790 -0.121554 Vib (Bot) 5 0.544554D+00 -0.263959 -0.607788 Vib (Bot) 6 0.528246D+00 -0.277164 -0.638193 Vib (Bot) 7 0.433785D+00 -0.362726 -0.835207 Vib (Bot) 8 0.345566D+00 -0.461469 -1.062571 Vib (Bot) 9 0.271198D+00 -0.566714 -1.304907 Vib (V=0) 0.366412D+02 1.563970 3.601174 Vib (V=0) 1 0.305970D+01 0.485679 1.118318 Vib (V=0) 2 0.172350D+01 0.236410 0.544355 Vib (V=0) 3 0.152238D+01 0.182522 0.420272 Vib (V=0) 4 0.151695D+01 0.180971 0.416702 Vib (V=0) 5 0.123928D+01 0.093171 0.214533 Vib (V=0) 6 0.122735D+01 0.088970 0.204861 Vib (V=0) 7 0.116194D+01 0.065185 0.150094 Vib (V=0) 8 0.110780D+01 0.044460 0.102373 Vib (V=0) 9 0.106881D+01 0.028902 0.066549 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.547551D+06 5.738425 13.213211 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002134 0.000024204 -0.000058504 2 6 -0.000011700 0.000031856 0.000011091 3 6 -0.000011701 -0.000031855 0.000011089 4 6 0.000002198 -0.000024183 -0.000058515 5 6 0.000001188 0.000043508 0.000021119 6 6 0.000001340 -0.000043473 0.000021117 7 1 0.000001179 -0.000010899 0.000005535 8 1 0.000001187 0.000010888 0.000005527 9 6 -0.000005417 -0.000000094 -0.000061865 10 6 -0.000055441 0.000082201 -0.000014228 11 6 -0.000055302 -0.000082182 -0.000014171 12 1 0.000010427 -0.000000007 -0.000002446 13 1 0.000015931 -0.000000008 0.000024617 14 8 0.000045076 -0.000011926 0.000043658 15 8 0.000045231 0.000011989 0.000043742 16 1 -0.000008314 0.000006909 0.000005028 17 1 -0.000008365 -0.000006891 0.000005006 18 1 0.000002368 0.000015193 0.000005282 19 1 0.000002380 -0.000015209 0.000005285 20 1 0.000003097 -0.000002695 0.000004416 21 1 0.000009686 -0.000003267 -0.000003595 22 1 0.000003090 0.000002683 0.000004401 23 1 0.000009730 0.000003260 -0.000003588 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082201 RMS 0.000026848 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000066738 RMS 0.000011566 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00161 0.00354 0.00463 0.01043 0.01355 Eigenvalues --- 0.01947 0.02189 0.02607 0.02745 0.03355 Eigenvalues --- 0.03885 0.04075 0.04079 0.04212 0.04365 Eigenvalues --- 0.04564 0.04954 0.05620 0.06003 0.06334 Eigenvalues --- 0.06823 0.06829 0.07810 0.08035 0.08549 Eigenvalues --- 0.08626 0.08783 0.09606 0.09856 0.10490 Eigenvalues --- 0.10781 0.11099 0.11203 0.11524 0.12400 Eigenvalues --- 0.17089 0.17400 0.19644 0.20341 0.22136 Eigenvalues --- 0.22976 0.24103 0.24615 0.24667 0.27060 Eigenvalues --- 0.27549 0.29844 0.30186 0.31517 0.32399 Eigenvalues --- 0.32905 0.32976 0.33282 0.33620 0.33934 Eigenvalues --- 0.34005 0.34076 0.34309 0.35093 0.35993 Eigenvalues --- 0.36087 0.40009 0.53273 Angle between quadratic step and forces= 65.07 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00015382 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94281 -0.00001 0.00000 -0.00005 -0.00005 2.94276 R2 2.85542 0.00003 0.00000 0.00014 0.00014 2.85556 R3 2.92779 -0.00001 0.00000 -0.00009 -0.00009 2.92769 R4 2.06725 -0.00002 0.00000 -0.00005 -0.00005 2.06721 R5 2.94037 0.00002 0.00000 0.00012 0.00012 2.94050 R6 2.07388 0.00000 0.00000 -0.00001 -0.00001 2.07387 R7 2.06762 -0.00001 0.00000 -0.00004 -0.00004 2.06758 R8 2.94281 -0.00001 0.00000 -0.00005 -0.00005 2.94276 R9 2.07388 0.00000 0.00000 -0.00001 -0.00001 2.07387 R10 2.06762 -0.00001 0.00000 -0.00004 -0.00004 2.06758 R11 2.85542 0.00003 0.00000 0.00014 0.00014 2.85556 R12 2.92779 -0.00001 0.00000 -0.00009 -0.00009 2.92769 R13 2.06725 -0.00001 0.00000 -0.00005 -0.00005 2.06721 R14 2.52987 -0.00003 0.00000 -0.00005 -0.00005 2.52982 R15 2.05347 0.00001 0.00000 0.00003 0.00003 2.05350 R16 2.05347 0.00001 0.00000 0.00003 0.00003 2.05350 R17 2.07821 0.00000 0.00000 0.00003 0.00003 2.07824 R18 2.07257 0.00001 0.00000 0.00005 0.00005 2.07262 R19 2.67119 -0.00002 0.00000 -0.00009 -0.00009 2.67110 R20 2.67119 -0.00002 0.00000 -0.00009 -0.00009 2.67110 R21 2.93627 -0.00007 0.00000 -0.00040 -0.00040 2.93587 R22 2.69280 0.00006 0.00000 0.00021 0.00021 2.69301 R23 2.07314 -0.00001 0.00000 -0.00002 -0.00002 2.07312 R24 2.69280 0.00006 0.00000 0.00021 0.00021 2.69301 R25 2.07314 -0.00001 0.00000 -0.00002 -0.00002 2.07312 A1 1.88949 0.00000 0.00000 -0.00003 -0.00003 1.88946 A2 1.85139 0.00000 0.00000 0.00008 0.00008 1.85147 A3 1.93852 0.00000 0.00000 0.00007 0.00007 1.93859 A4 1.89952 -0.00001 0.00000 -0.00007 -0.00007 1.89946 A5 1.96494 0.00000 0.00000 -0.00007 -0.00007 1.96487 A6 1.91607 0.00000 0.00000 0.00003 0.00003 1.91609 A7 1.90891 -0.00001 0.00000 -0.00003 -0.00003 1.90889 A8 1.91181 0.00000 0.00000 0.00000 0.00000 1.91181 A9 1.90632 0.00000 0.00000 0.00002 0.00002 1.90633 A10 1.93463 0.00000 0.00000 -0.00004 -0.00004 1.93459 A11 1.93697 0.00001 0.00000 0.00001 0.00001 1.93698 A12 1.86458 0.00000 0.00000 0.00004 0.00004 1.86462 A13 1.90891 -0.00001 0.00000 -0.00003 -0.00003 1.90889 A14 1.93463 0.00000 0.00000 -0.00004 -0.00004 1.93459 A15 1.93697 0.00001 0.00000 0.00001 0.00001 1.93698 A16 1.91181 0.00000 0.00000 0.00000 0.00000 1.91181 A17 1.90632 0.00000 0.00000 0.00002 0.00002 1.90633 A18 1.86458 0.00000 0.00000 0.00004 0.00004 1.86462 A19 1.88949 0.00000 0.00000 -0.00003 -0.00003 1.88946 A20 1.85139 0.00000 0.00000 0.00008 0.00008 1.85147 A21 1.93852 0.00000 0.00000 0.00007 0.00007 1.93859 A22 1.89952 -0.00001 0.00000 -0.00007 -0.00007 1.89946 A23 1.96494 0.00000 0.00000 -0.00007 -0.00007 1.96487 A24 1.91607 0.00000 0.00000 0.00003 0.00003 1.91609 A25 1.99736 0.00000 0.00000 -0.00002 -0.00002 1.99734 A26 2.12079 0.00000 0.00000 -0.00007 -0.00007 2.12072 A27 2.16503 0.00001 0.00000 0.00009 0.00009 2.16512 A28 1.99736 0.00000 0.00000 -0.00002 -0.00002 1.99734 A29 2.12079 0.00000 0.00000 -0.00007 -0.00007 2.12072 A30 2.16503 0.00001 0.00000 0.00009 0.00009 2.16512 A31 1.92123 -0.00002 0.00000 -0.00026 -0.00026 1.92097 A32 1.92907 0.00000 0.00000 -0.00006 -0.00006 1.92901 A33 1.92907 0.00000 0.00000 -0.00006 -0.00006 1.92901 A34 1.89905 0.00002 0.00000 0.00015 0.00015 1.89920 A35 1.89905 0.00002 0.00000 0.00015 0.00015 1.89920 A36 1.88556 -0.00002 0.00000 0.00008 0.00008 1.88564 A37 1.91146 0.00001 0.00000 0.00007 0.00007 1.91154 A38 1.98532 0.00000 0.00000 -0.00011 -0.00011 1.98521 A39 1.90861 -0.00001 0.00000 -0.00002 -0.00002 1.90859 A40 1.83122 0.00000 0.00000 0.00005 0.00005 1.83128 A41 1.95471 0.00000 0.00000 -0.00002 -0.00002 1.95468 A42 1.87229 0.00001 0.00000 0.00003 0.00003 1.87232 A43 1.91146 0.00001 0.00000 0.00007 0.00007 1.91154 A44 1.98532 0.00000 0.00000 -0.00011 -0.00011 1.98521 A45 1.90861 -0.00001 0.00000 -0.00002 -0.00002 1.90859 A46 1.83122 0.00000 0.00000 0.00005 0.00005 1.83128 A47 1.95471 0.00000 0.00000 -0.00002 -0.00002 1.95468 A48 1.87229 0.00001 0.00000 0.00003 0.00003 1.87232 A49 1.89818 0.00001 0.00000 0.00005 0.00005 1.89823 A50 1.89818 0.00001 0.00000 0.00005 0.00005 1.89823 D1 -0.95471 -0.00001 0.00000 -0.00007 -0.00007 -0.95477 D2 -3.07828 0.00000 0.00000 0.00000 0.00000 -3.07828 D3 1.16828 0.00000 0.00000 -0.00006 -0.00006 1.16822 D4 1.08160 -0.00001 0.00000 -0.00012 -0.00012 1.08148 D5 -1.04197 0.00000 0.00000 -0.00005 -0.00005 -1.04202 D6 -3.07860 0.00000 0.00000 -0.00011 -0.00011 -3.07871 D7 -3.12044 0.00000 0.00000 0.00000 0.00000 -3.12044 D8 1.03918 0.00000 0.00000 0.00006 0.00006 1.03924 D9 -0.99745 0.00000 0.00000 0.00000 0.00000 -0.99744 D10 1.00791 0.00001 0.00000 0.00007 0.00007 1.00798 D11 -2.13453 0.00000 0.00000 0.00005 0.00005 -2.13448 D12 -0.99704 0.00001 0.00000 0.00003 0.00003 -0.99702 D13 2.14370 0.00000 0.00000 0.00001 0.00001 2.14371 D14 -3.12545 0.00001 0.00000 0.00009 0.00009 -3.12536 D15 0.01529 0.00000 0.00000 0.00007 0.00007 0.01536 D16 -1.08329 0.00000 0.00000 0.00005 0.00005 -1.08324 D17 -3.12585 0.00000 0.00000 0.00000 0.00000 -3.12585 D18 1.06475 0.00000 0.00000 0.00006 0.00006 1.06481 D19 0.94626 0.00000 0.00000 0.00003 0.00003 0.94628 D20 -1.09630 0.00000 0.00000 -0.00002 -0.00002 -1.09633 D21 3.09430 0.00000 0.00000 0.00003 0.00003 3.09433 D22 3.10406 0.00000 0.00000 -0.00009 -0.00009 3.10397 D23 1.06150 0.00000 0.00000 -0.00014 -0.00014 1.06137 D24 -1.03108 0.00000 0.00000 -0.00008 -0.00008 -1.03116 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -2.10975 0.00000 0.00000 0.00004 0.00004 -2.10971 D27 2.10440 0.00000 0.00000 0.00001 0.00001 2.10441 D28 2.10975 0.00000 0.00000 -0.00004 -0.00004 2.10971 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.06904 0.00000 0.00000 -0.00003 -0.00003 -2.06907 D31 -2.10440 0.00000 0.00000 -0.00001 -0.00001 -2.10441 D32 2.06904 0.00000 0.00000 0.00003 0.00003 2.06907 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 0.95471 0.00001 0.00000 0.00007 0.00007 0.95477 D35 -1.08160 0.00001 0.00000 0.00012 0.00012 -1.08148 D36 3.12044 0.00000 0.00000 0.00000 0.00000 3.12044 D37 3.07828 0.00000 0.00000 0.00000 0.00000 3.07828 D38 1.04197 0.00000 0.00000 0.00005 0.00005 1.04202 D39 -1.03918 0.00000 0.00000 -0.00006 -0.00006 -1.03924 D40 -1.16828 0.00000 0.00000 0.00006 0.00006 -1.16822 D41 3.07860 0.00000 0.00000 0.00011 0.00011 3.07871 D42 0.99745 0.00000 0.00000 0.00000 0.00000 0.99744 D43 -1.00791 -0.00001 0.00000 -0.00007 -0.00007 -1.00798 D44 2.13453 0.00000 0.00000 -0.00005 -0.00005 2.13448 D45 0.99705 -0.00001 0.00000 -0.00003 -0.00003 0.99702 D46 -2.14370 0.00000 0.00000 -0.00001 -0.00001 -2.14371 D47 3.12545 -0.00001 0.00000 -0.00009 -0.00009 3.12536 D48 -0.01529 0.00000 0.00000 -0.00007 -0.00007 -0.01536 D49 1.08329 0.00000 0.00000 -0.00005 -0.00005 1.08324 D50 3.12585 0.00000 0.00000 0.00000 0.00000 3.12585 D51 -1.06475 0.00000 0.00000 -0.00006 -0.00006 -1.06481 D52 -0.94625 0.00000 0.00000 -0.00003 -0.00003 -0.94628 D53 1.09630 0.00000 0.00000 0.00002 0.00002 1.09633 D54 -3.09430 0.00000 0.00000 -0.00003 -0.00003 -3.09433 D55 -3.10406 0.00000 0.00000 0.00009 0.00009 -3.10397 D56 -1.06150 0.00000 0.00000 0.00013 0.00013 -1.06137 D57 1.03108 0.00000 0.00000 0.00008 0.00008 1.03116 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 -3.14072 0.00000 0.00000 0.00002 0.00002 -3.14070 D60 3.14072 0.00000 0.00000 -0.00002 -0.00002 3.14070 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 -1.73775 0.00000 0.00000 -0.00064 -0.00064 -1.73839 D63 2.43389 0.00001 0.00000 -0.00038 -0.00038 2.43351 D64 0.37486 -0.00001 0.00000 -0.00069 -0.00069 0.37417 D65 1.73775 0.00000 0.00000 0.00064 0.00064 1.73839 D66 -2.43389 -0.00001 0.00000 0.00038 0.00038 -2.43351 D67 -0.37486 0.00001 0.00000 0.00069 0.00069 -0.37417 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.13730 0.00000 0.00000 -0.00006 -0.00006 2.13724 D70 -2.12051 0.00000 0.00000 -0.00001 -0.00001 -2.12052 D71 -2.13731 0.00000 0.00000 0.00006 0.00006 -2.13724 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 2.02537 0.00000 0.00000 0.00005 0.00005 2.02542 D74 2.12051 0.00000 0.00000 0.00001 0.00001 2.12052 D75 -2.02537 0.00000 0.00000 -0.00005 -0.00005 -2.02542 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 -1.86415 -0.00001 0.00000 -0.00047 -0.00047 -1.86462 D78 0.22451 0.00000 0.00000 -0.00041 -0.00041 0.22410 D79 2.30602 -0.00001 0.00000 -0.00040 -0.00040 2.30562 D80 1.86415 0.00001 0.00000 0.00047 0.00047 1.86462 D81 -0.22451 0.00000 0.00000 0.00041 0.00041 -0.22410 D82 -2.30602 0.00001 0.00000 0.00040 0.00040 -2.30562 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001310 0.001800 YES RMS Displacement 0.000154 0.001200 YES Predicted change in Energy=-6.108906D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5573 -DE/DX = 0.0 ! ! R2 R(1,6) 1.511 -DE/DX = 0.0 ! ! R3 R(1,11) 1.5493 -DE/DX = 0.0 ! ! R4 R(1,19) 1.0939 -DE/DX = 0.0 ! ! R5 R(2,3) 1.556 -DE/DX = 0.0 ! ! R6 R(2,20) 1.0974 -DE/DX = 0.0 ! ! R7 R(2,21) 1.0941 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5573 -DE/DX = 0.0 ! ! R9 R(3,22) 1.0974 -DE/DX = 0.0 ! ! R10 R(3,23) 1.0941 -DE/DX = 0.0 ! ! R11 R(4,5) 1.511 -DE/DX = 0.0 ! ! R12 R(4,10) 1.5493 -DE/DX = 0.0 ! ! R13 R(4,18) 1.0939 -DE/DX = 0.0 ! ! R14 R(5,6) 1.3387 -DE/DX = 0.0 ! ! R15 R(5,7) 1.0866 -DE/DX = 0.0 ! ! R16 R(6,8) 1.0866 -DE/DX = 0.0 ! ! R17 R(9,12) 1.0997 -DE/DX = 0.0 ! ! R18 R(9,13) 1.0968 -DE/DX = 0.0 ! ! R19 R(9,14) 1.4135 -DE/DX = 0.0 ! ! R20 R(9,15) 1.4135 -DE/DX = 0.0 ! ! R21 R(10,11) 1.5538 -DE/DX = -0.0001 ! ! R22 R(10,15) 1.425 -DE/DX = 0.0001 ! ! R23 R(10,16) 1.0971 -DE/DX = 0.0 ! ! R24 R(11,14) 1.425 -DE/DX = 0.0001 ! ! R25 R(11,17) 1.0971 -DE/DX = 0.0 ! ! A1 A(2,1,6) 108.2597 -DE/DX = 0.0 ! ! A2 A(2,1,11) 106.0767 -DE/DX = 0.0 ! ! A3 A(2,1,19) 111.069 -DE/DX = 0.0 ! ! A4 A(6,1,11) 108.8346 -DE/DX = 0.0 ! ! A5 A(6,1,19) 112.5825 -DE/DX = 0.0 ! ! A6 A(11,1,19) 109.7826 -DE/DX = 0.0 ! ! A7 A(1,2,3) 109.3728 -DE/DX = 0.0 ! ! A8 A(1,2,20) 109.5384 -DE/DX = 0.0 ! ! A9 A(1,2,21) 109.2239 -DE/DX = 0.0 ! ! A10 A(3,2,20) 110.8463 -DE/DX = 0.0 ! ! A11 A(3,2,21) 110.98 -DE/DX = 0.0 ! ! A12 A(20,2,21) 106.8328 -DE/DX = 0.0 ! ! A13 A(2,3,4) 109.3728 -DE/DX = 0.0 ! ! A14 A(2,3,22) 110.8463 -DE/DX = 0.0 ! ! A15 A(2,3,23) 110.98 -DE/DX = 0.0 ! ! A16 A(4,3,22) 109.5384 -DE/DX = 0.0 ! ! A17 A(4,3,23) 109.2239 -DE/DX = 0.0 ! ! A18 A(22,3,23) 106.8328 -DE/DX = 0.0 ! ! A19 A(3,4,5) 108.2597 -DE/DX = 0.0 ! ! A20 A(3,4,10) 106.0766 -DE/DX = 0.0 ! ! A21 A(3,4,18) 111.069 -DE/DX = 0.0 ! ! A22 A(5,4,10) 108.8346 -DE/DX = 0.0 ! ! A23 A(5,4,18) 112.5825 -DE/DX = 0.0 ! ! A24 A(10,4,18) 109.7826 -DE/DX = 0.0 ! ! A25 A(4,5,6) 114.4404 -DE/DX = 0.0 ! ! A26 A(4,5,7) 121.5123 -DE/DX = 0.0 ! ! A27 A(6,5,7) 124.0473 -DE/DX = 0.0 ! ! A28 A(1,6,5) 114.4404 -DE/DX = 0.0 ! ! A29 A(1,6,8) 121.5123 -DE/DX = 0.0 ! ! A30 A(5,6,8) 124.0473 -DE/DX = 0.0 ! ! A31 A(12,9,13) 110.0785 -DE/DX = 0.0 ! ! A32 A(12,9,14) 110.5275 -DE/DX = 0.0 ! ! A33 A(12,9,15) 110.5275 -DE/DX = 0.0 ! ! A34 A(13,9,14) 108.8076 -DE/DX = 0.0 ! ! A35 A(13,9,15) 108.8076 -DE/DX = 0.0 ! ! A36 A(14,9,15) 108.0348 -DE/DX = 0.0 ! ! A37 A(4,10,11) 109.5188 -DE/DX = 0.0 ! ! A38 A(4,10,15) 113.7506 -DE/DX = 0.0 ! ! A39 A(4,10,16) 109.3555 -DE/DX = 0.0 ! ! A40 A(11,10,15) 104.9214 -DE/DX = 0.0 ! ! A41 A(11,10,16) 111.9965 -DE/DX = 0.0 ! ! A42 A(15,10,16) 107.2744 -DE/DX = 0.0 ! ! A43 A(1,11,10) 109.5188 -DE/DX = 0.0 ! ! A44 A(1,11,14) 113.7506 -DE/DX = 0.0 ! ! A45 A(1,11,17) 109.3555 -DE/DX = 0.0 ! ! A46 A(10,11,14) 104.9214 -DE/DX = 0.0 ! ! A47 A(10,11,17) 111.9965 -DE/DX = 0.0 ! ! A48 A(14,11,17) 107.2743 -DE/DX = 0.0 ! ! A49 A(9,14,11) 108.7575 -DE/DX = 0.0 ! ! A50 A(9,15,10) 108.7575 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -54.7007 -DE/DX = 0.0 ! ! D2 D(6,1,2,20) -176.3722 -DE/DX = 0.0 ! ! D3 D(6,1,2,21) 66.9377 -DE/DX = 0.0 ! ! D4 D(11,1,2,3) 61.971 -DE/DX = 0.0 ! ! D5 D(11,1,2,20) -59.7006 -DE/DX = 0.0 ! ! D6 D(11,1,2,21) -176.3907 -DE/DX = 0.0 ! ! D7 D(19,1,2,3) -178.7878 -DE/DX = 0.0 ! ! D8 D(19,1,2,20) 59.5406 -DE/DX = 0.0 ! ! D9 D(19,1,2,21) -57.1495 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 57.749 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -122.2998 -DE/DX = 0.0 ! ! D12 D(11,1,6,5) -57.1264 -DE/DX = 0.0 ! ! D13 D(11,1,6,8) 122.8248 -DE/DX = 0.0 ! ! D14 D(19,1,6,5) -179.0751 -DE/DX = 0.0 ! ! D15 D(19,1,6,8) 0.8761 -DE/DX = 0.0 ! ! D16 D(2,1,11,10) -62.068 -DE/DX = 0.0 ! ! D17 D(2,1,11,14) -179.0979 -DE/DX = 0.0 ! ! D18 D(2,1,11,17) 61.0057 -DE/DX = 0.0 ! ! D19 D(6,1,11,10) 54.2164 -DE/DX = 0.0 ! ! D20 D(6,1,11,14) -62.8135 -DE/DX = 0.0 ! ! D21 D(6,1,11,17) 177.2902 -DE/DX = 0.0 ! ! D22 D(19,1,11,10) 177.8495 -DE/DX = 0.0 ! ! D23 D(19,1,11,14) 60.8196 -DE/DX = 0.0 ! ! D24 D(19,1,11,17) -59.0767 -DE/DX = 0.0 ! ! D25 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D26 D(1,2,3,22) -120.8797 -DE/DX = 0.0 ! ! D27 D(1,2,3,23) 120.5731 -DE/DX = 0.0 ! ! D28 D(20,2,3,4) 120.8797 -DE/DX = 0.0 ! ! D29 D(20,2,3,22) 0.0 -DE/DX = 0.0 ! ! D30 D(20,2,3,23) -118.5473 -DE/DX = 0.0 ! ! D31 D(21,2,3,4) -120.5731 -DE/DX = 0.0 ! ! D32 D(21,2,3,22) 118.5473 -DE/DX = 0.0 ! ! D33 D(21,2,3,23) 0.0 -DE/DX = 0.0 ! ! D34 D(2,3,4,5) 54.7007 -DE/DX = 0.0 ! ! D35 D(2,3,4,10) -61.971 -DE/DX = 0.0 ! ! D36 D(2,3,4,18) 178.7878 -DE/DX = 0.0 ! ! D37 D(22,3,4,5) 176.3722 -DE/DX = 0.0 ! ! D38 D(22,3,4,10) 59.7006 -DE/DX = 0.0 ! ! D39 D(22,3,4,18) -59.5406 -DE/DX = 0.0 ! ! D40 D(23,3,4,5) -66.9376 -DE/DX = 0.0 ! ! D41 D(23,3,4,10) 176.3907 -DE/DX = 0.0 ! ! D42 D(23,3,4,18) 57.1495 -DE/DX = 0.0 ! ! D43 D(3,4,5,6) -57.7489 -DE/DX = 0.0 ! ! D44 D(3,4,5,7) 122.2998 -DE/DX = 0.0 ! ! D45 D(10,4,5,6) 57.1265 -DE/DX = 0.0 ! ! D46 D(10,4,5,7) -122.8248 -DE/DX = 0.0 ! ! D47 D(18,4,5,6) 179.0752 -DE/DX = 0.0 ! ! D48 D(18,4,5,7) -0.8761 -DE/DX = 0.0 ! ! D49 D(3,4,10,11) 62.0681 -DE/DX = 0.0 ! ! D50 D(3,4,10,15) 179.098 -DE/DX = 0.0 ! ! D51 D(3,4,10,16) -61.0057 -DE/DX = 0.0 ! ! D52 D(5,4,10,11) -54.2164 -DE/DX = 0.0 ! ! D53 D(5,4,10,15) 62.8135 -DE/DX = 0.0 ! ! D54 D(5,4,10,16) -177.2901 -DE/DX = 0.0 ! ! D55 D(18,4,10,11) -177.8495 -DE/DX = 0.0 ! ! D56 D(18,4,10,15) -60.8196 -DE/DX = 0.0 ! ! D57 D(18,4,10,16) 59.0767 -DE/DX = 0.0 ! ! D58 D(4,5,6,1) -0.0001 -DE/DX = 0.0 ! ! D59 D(4,5,6,8) -179.9499 -DE/DX = 0.0 ! ! D60 D(7,5,6,1) 179.9499 -DE/DX = 0.0 ! ! D61 D(7,5,6,8) 0.0 -DE/DX = 0.0 ! ! D62 D(12,9,14,11) -99.5656 -DE/DX = 0.0 ! ! D63 D(13,9,14,11) 139.4514 -DE/DX = 0.0 ! ! D64 D(15,9,14,11) 21.478 -DE/DX = 0.0 ! ! D65 D(12,9,15,10) 99.5656 -DE/DX = 0.0 ! ! D66 D(13,9,15,10) -139.4515 -DE/DX = 0.0 ! ! D67 D(14,9,15,10) -21.4781 -DE/DX = 0.0 ! ! D68 D(4,10,11,1) 0.0 -DE/DX = 0.0 ! ! D69 D(4,10,11,14) 122.4585 -DE/DX = 0.0 ! ! D70 D(4,10,11,17) -121.4961 -DE/DX = 0.0 ! ! D71 D(15,10,11,1) -122.4586 -DE/DX = 0.0 ! ! D72 D(15,10,11,14) 0.0 -DE/DX = 0.0 ! ! D73 D(15,10,11,17) 116.0453 -DE/DX = 0.0 ! ! D74 D(16,10,11,1) 121.496 -DE/DX = 0.0 ! ! D75 D(16,10,11,14) -116.0454 -DE/DX = 0.0 ! ! D76 D(16,10,11,17) -0.0001 -DE/DX = 0.0 ! ! D77 D(4,10,15,9) -106.8079 -DE/DX = 0.0 ! ! D78 D(11,10,15,9) 12.8637 -DE/DX = 0.0 ! ! D79 D(16,10,15,9) 132.1253 -DE/DX = 0.0 ! ! D80 D(1,11,14,9) 106.808 -DE/DX = 0.0 ! ! D81 D(10,11,14,9) -12.8636 -DE/DX = 0.0 ! ! D82 D(17,11,14,9) -132.1253 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- 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||endo min B3LYP||0,1|C,-0.733163105,1.2945404029,0.11550124 28|C,-2.0391228768,0.7779464034,-0.5573180696|C,-2.0390931293,-0.77803 27092,-0.5573105116|C,-0.7331133804,-1.2945703552,0.1155134271|C,-0.62 79288802,-0.6693809152,1.4871041793|C,-0.6279552504,0.6693677911,1.487 0979213|H,-0.5582787745,-1.2777653475,2.3847817196|H,-0.5583289263,1.2 77763402,2.3847697534|C,2.3435213816,0.000044407,0.2768614029|C,0.4348 173482,-0.7769000688,-0.7610372324|C,0.4347876679,0.7769067648,-0.7610 441735|H,2.2469734979,0.0000469865,1.3723588336|H,3.4027002287,0.00006 34782,-0.0077750263|O,1.7232110681,1.1438550872,-0.2753972325|O,1.7232 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0000359|||@ I take a simple view of life: keep your eyes open and get on with it. -- Laurence Olivier Job cpu time: 0 days 0 hours 10 minutes 1.0 seconds. File lengths (MBytes): RWF= 101 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 21 16:22:58 2018.