Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4592. 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 31-Oct-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-19-endo-631.ch k 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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.61497 1.68391 -0.04409 C 0.73851 1.05359 -1.41535 C 0.73792 3.65827 -1.41296 C 0.61457 3.02532 -0.04292 H 0.5374 1.04426 0.82035 H 0.53574 3.66335 0.82265 C -0.41358 1.57694 -2.31606 H -0.39141 1.12278 -3.3243 C -0.41338 3.13558 -2.3154 H -0.38989 3.59062 -3.32318 H 0.71986 4.76426 -1.36615 H 0.72221 -0.0525 -1.37066 C 2.05442 3.13028 -2.04858 H 2.17111 3.52359 -3.07219 H 2.91574 3.51204 -1.47227 C 2.05462 1.58378 -2.05046 H 2.17063 1.19305 -3.07506 H 2.91621 1.20069 -1.47537 O -1.70824 1.20409 -1.79617 O -1.70856 3.5082 -1.79657 C -2.31152 2.35622 -1.17809 H -3.37435 2.35595 -1.45444 H -2.09341 2.35615 -0.10075 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5142 estimate D2E/DX2 ! ! R2 R(1,4) 1.3414 estimate D2E/DX2 ! ! R3 R(1,5) 1.0782 estimate D2E/DX2 ! ! R4 R(2,7) 1.5532 estimate D2E/DX2 ! ! R5 R(2,12) 1.1071 estimate D2E/DX2 ! ! R6 R(2,16) 1.5545 estimate D2E/DX2 ! ! R7 R(3,4) 1.5142 estimate D2E/DX2 ! ! R8 R(3,9) 1.5534 estimate D2E/DX2 ! ! R9 R(3,11) 1.1071 estimate D2E/DX2 ! ! R10 R(3,13) 1.5543 estimate D2E/DX2 ! ! R11 R(4,6) 1.0782 estimate D2E/DX2 ! ! R12 R(7,8) 1.106 estimate D2E/DX2 ! ! R13 R(7,9) 1.5586 estimate D2E/DX2 ! ! R14 R(7,19) 1.4441 estimate D2E/DX2 ! ! R15 R(9,10) 1.106 estimate D2E/DX2 ! ! R16 R(9,20) 1.4441 estimate D2E/DX2 ! ! R17 R(13,14) 1.1028 estimate D2E/DX2 ! ! R18 R(13,15) 1.1044 estimate D2E/DX2 ! ! R19 R(13,16) 1.5465 estimate D2E/DX2 ! ! R20 R(16,17) 1.1027 estimate D2E/DX2 ! ! R21 R(16,18) 1.1045 estimate D2E/DX2 ! ! R22 R(19,21) 1.4399 estimate D2E/DX2 ! ! R23 R(20,21) 1.4398 estimate D2E/DX2 ! ! R24 R(21,22) 1.0982 estimate D2E/DX2 ! ! R25 R(21,23) 1.0992 estimate D2E/DX2 ! ! A1 A(2,1,4) 114.6504 estimate D2E/DX2 ! ! A2 A(2,1,5) 119.0107 estimate D2E/DX2 ! ! A3 A(4,1,5) 126.3389 estimate D2E/DX2 ! ! A4 A(1,2,7) 108.9274 estimate D2E/DX2 ! ! A5 A(1,2,12) 112.2175 estimate D2E/DX2 ! ! A6 A(1,2,16) 107.2818 estimate D2E/DX2 ! ! A7 A(7,2,12) 110.4339 estimate D2E/DX2 ! ! A8 A(7,2,16) 106.0298 estimate D2E/DX2 ! ! A9 A(12,2,16) 111.6971 estimate D2E/DX2 ! ! A10 A(4,3,9) 108.9415 estimate D2E/DX2 ! ! A11 A(4,3,11) 112.2097 estimate D2E/DX2 ! ! A12 A(4,3,13) 107.2774 estimate D2E/DX2 ! ! A13 A(9,3,11) 110.4019 estimate D2E/DX2 ! ! A14 A(9,3,13) 106.0141 estimate D2E/DX2 ! ! A15 A(11,3,13) 111.743 estimate D2E/DX2 ! ! A16 A(1,4,3) 114.6575 estimate D2E/DX2 ! ! A17 A(1,4,6) 126.3332 estimate D2E/DX2 ! ! A18 A(3,4,6) 119.0093 estimate D2E/DX2 ! ! A19 A(2,7,8) 112.0489 estimate D2E/DX2 ! ! A20 A(2,7,9) 109.6705 estimate D2E/DX2 ! ! A21 A(2,7,19) 111.6673 estimate D2E/DX2 ! ! A22 A(8,7,9) 114.2684 estimate D2E/DX2 ! ! A23 A(8,7,19) 103.8939 estimate D2E/DX2 ! ! A24 A(9,7,19) 104.9603 estimate D2E/DX2 ! ! A25 A(3,9,7) 109.683 estimate D2E/DX2 ! ! A26 A(3,9,10) 112.035 estimate D2E/DX2 ! ! A27 A(3,9,20) 111.6639 estimate D2E/DX2 ! ! A28 A(7,9,10) 114.2706 estimate D2E/DX2 ! ! A29 A(7,9,20) 104.955 estimate D2E/DX2 ! ! A30 A(10,9,20) 103.9018 estimate D2E/DX2 ! ! A31 A(3,13,14) 110.3682 estimate D2E/DX2 ! ! A32 A(3,13,15) 109.2537 estimate D2E/DX2 ! ! A33 A(3,13,16) 109.895 estimate D2E/DX2 ! ! A34 A(14,13,15) 106.174 estimate D2E/DX2 ! ! A35 A(14,13,16) 110.8248 estimate D2E/DX2 ! ! A36 A(15,13,16) 110.2548 estimate D2E/DX2 ! ! A37 A(2,16,13) 109.9043 estimate D2E/DX2 ! ! A38 A(2,16,17) 110.3544 estimate D2E/DX2 ! ! A39 A(2,16,18) 109.2333 estimate D2E/DX2 ! ! A40 A(13,16,17) 110.8236 estimate D2E/DX2 ! ! A41 A(13,16,18) 110.2629 estimate D2E/DX2 ! ! A42 A(17,16,18) 106.1917 estimate D2E/DX2 ! ! A43 A(7,19,21) 108.8781 estimate D2E/DX2 ! ! A44 A(9,20,21) 108.8724 estimate D2E/DX2 ! ! A45 A(19,21,20) 106.2802 estimate D2E/DX2 ! ! A46 A(19,21,22) 107.2936 estimate D2E/DX2 ! ! A47 A(19,21,23) 109.7262 estimate D2E/DX2 ! ! A48 A(20,21,22) 107.3013 estimate D2E/DX2 ! ! A49 A(20,21,23) 109.7528 estimate D2E/DX2 ! ! A50 A(22,21,23) 116.02 estimate D2E/DX2 ! ! D1 D(4,1,2,7) -56.7045 estimate D2E/DX2 ! ! D2 D(4,1,2,12) -179.3027 estimate D2E/DX2 ! ! D3 D(4,1,2,16) 57.6518 estimate D2E/DX2 ! ! D4 D(5,1,2,7) 123.3 estimate D2E/DX2 ! ! D5 D(5,1,2,12) 0.7018 estimate D2E/DX2 ! ! D6 D(5,1,2,16) -122.3437 estimate D2E/DX2 ! ! D7 D(2,1,4,3) -0.0085 estimate D2E/DX2 ! ! D8 D(2,1,4,6) 179.9478 estimate D2E/DX2 ! ! D9 D(5,1,4,3) 179.9866 estimate D2E/DX2 ! ! D10 D(5,1,4,6) -0.0571 estimate D2E/DX2 ! ! D11 D(1,2,7,8) -178.1769 estimate D2E/DX2 ! ! D12 D(1,2,7,9) 53.8197 estimate D2E/DX2 ! ! D13 D(1,2,7,19) -62.0936 estimate D2E/DX2 ! ! D14 D(12,2,7,8) -54.5118 estimate D2E/DX2 ! ! D15 D(12,2,7,9) 177.4848 estimate D2E/DX2 ! ! D16 D(12,2,7,19) 61.5715 estimate D2E/DX2 ! ! D17 D(16,2,7,8) 66.6548 estimate D2E/DX2 ! ! D18 D(16,2,7,9) -61.3486 estimate D2E/DX2 ! ! D19 D(16,2,7,19) -177.2619 estimate D2E/DX2 ! ! D20 D(1,2,16,13) -54.7229 estimate D2E/DX2 ! ! D21 D(1,2,16,17) -177.2423 estimate D2E/DX2 ! ! D22 D(1,2,16,18) 66.3703 estimate D2E/DX2 ! ! D23 D(7,2,16,13) 61.5621 estimate D2E/DX2 ! ! D24 D(7,2,16,17) -60.9574 estimate D2E/DX2 ! ! D25 D(7,2,16,18) -177.3448 estimate D2E/DX2 ! ! D26 D(12,2,16,13) -178.0889 estimate D2E/DX2 ! ! D27 D(12,2,16,17) 59.3917 estimate D2E/DX2 ! ! D28 D(12,2,16,18) -56.9958 estimate D2E/DX2 ! ! D29 D(9,3,4,1) 56.6808 estimate D2E/DX2 ! ! D30 D(9,3,4,6) -123.2789 estimate D2E/DX2 ! ! D31 D(11,3,4,1) 179.2431 estimate D2E/DX2 ! ! D32 D(11,3,4,6) -0.7166 estimate D2E/DX2 ! ! D33 D(13,3,4,1) -57.6618 estimate D2E/DX2 ! ! D34 D(13,3,4,6) 122.3785 estimate D2E/DX2 ! ! D35 D(4,3,9,7) -53.7215 estimate D2E/DX2 ! ! D36 D(4,3,9,10) 178.273 estimate D2E/DX2 ! ! D37 D(4,3,9,20) 62.1909 estimate D2E/DX2 ! ! D38 D(11,3,9,7) -177.3653 estimate D2E/DX2 ! ! D39 D(11,3,9,10) 54.6292 estimate D2E/DX2 ! ! D40 D(11,3,9,20) -61.4529 estimate D2E/DX2 ! ! D41 D(13,3,9,7) 61.4403 estimate D2E/DX2 ! ! D42 D(13,3,9,10) -66.5651 estimate D2E/DX2 ! ! D43 D(13,3,9,20) 177.3527 estimate D2E/DX2 ! ! D44 D(4,3,13,14) 177.2934 estimate D2E/DX2 ! ! D45 D(4,3,13,15) -66.3207 estimate D2E/DX2 ! ! D46 D(4,3,13,16) 54.7695 estimate D2E/DX2 ! ! D47 D(9,3,13,14) 61.002 estimate D2E/DX2 ! ! D48 D(9,3,13,15) 177.388 estimate D2E/DX2 ! ! D49 D(9,3,13,16) -61.5218 estimate D2E/DX2 ! ! D50 D(11,3,13,14) -59.3241 estimate D2E/DX2 ! ! D51 D(11,3,13,15) 57.0618 estimate D2E/DX2 ! ! D52 D(11,3,13,16) 178.152 estimate D2E/DX2 ! ! D53 D(2,7,9,3) -0.0621 estimate D2E/DX2 ! ! D54 D(2,7,9,10) 126.6919 estimate D2E/DX2 ! ! D55 D(2,7,9,20) -120.1523 estimate D2E/DX2 ! ! D56 D(8,7,9,3) -126.8228 estimate D2E/DX2 ! ! D57 D(8,7,9,10) -0.0688 estimate D2E/DX2 ! ! D58 D(8,7,9,20) 113.0869 estimate D2E/DX2 ! ! D59 D(19,7,9,3) 120.0288 estimate D2E/DX2 ! ! D60 D(19,7,9,10) -113.2172 estimate D2E/DX2 ! ! D61 D(19,7,9,20) -0.0615 estimate D2E/DX2 ! ! D62 D(2,7,19,21) 103.9498 estimate D2E/DX2 ! ! D63 D(8,7,19,21) -135.0937 estimate D2E/DX2 ! ! D64 D(9,7,19,21) -14.8054 estimate D2E/DX2 ! ! D65 D(3,9,20,21) -103.8573 estimate D2E/DX2 ! ! D66 D(7,9,20,21) 14.9078 estimate D2E/DX2 ! ! D67 D(10,9,20,21) 135.1998 estimate D2E/DX2 ! ! D68 D(3,13,16,2) -0.0319 estimate D2E/DX2 ! ! D69 D(3,13,16,17) 122.2096 estimate D2E/DX2 ! ! D70 D(3,13,16,18) -120.5045 estimate D2E/DX2 ! ! D71 D(14,13,16,2) -122.2852 estimate D2E/DX2 ! ! D72 D(14,13,16,17) -0.0437 estimate D2E/DX2 ! ! D73 D(14,13,16,18) 117.2422 estimate D2E/DX2 ! ! D74 D(15,13,16,2) 120.4549 estimate D2E/DX2 ! ! D75 D(15,13,16,17) -117.3036 estimate D2E/DX2 ! ! D76 D(15,13,16,18) -0.0177 estimate D2E/DX2 ! ! D77 D(7,19,21,20) 24.3693 estimate D2E/DX2 ! ! D78 D(7,19,21,22) 138.9147 estimate D2E/DX2 ! ! D79 D(7,19,21,23) -94.2343 estimate D2E/DX2 ! ! D80 D(9,20,21,19) -24.4113 estimate D2E/DX2 ! ! D81 D(9,20,21,22) -138.9515 estimate D2E/DX2 ! ! D82 D(9,20,21,23) 94.1747 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 0.614973 1.683915 -0.044095 2 6 0 0.738510 1.053592 -1.415352 3 6 0 0.737917 3.658273 -1.412960 4 6 0 0.614568 3.025318 -0.042923 5 1 0 0.537401 1.044256 0.820352 6 1 0 0.535741 3.663348 0.822648 7 6 0 -0.413576 1.576945 -2.316062 8 1 0 -0.391407 1.122777 -3.324296 9 6 0 -0.413381 3.135583 -2.315405 10 1 0 -0.389889 3.590621 -3.323183 11 1 0 0.719857 4.764260 -1.366153 12 1 0 0.722212 -0.052504 -1.370660 13 6 0 2.054419 3.130285 -2.048576 14 1 0 2.171108 3.523595 -3.072192 15 1 0 2.915738 3.512040 -1.472275 16 6 0 2.054622 1.583785 -2.050461 17 1 0 2.170625 1.193051 -3.075057 18 1 0 2.916205 1.200693 -1.475368 19 8 0 -1.708239 1.204090 -1.796172 20 8 0 -1.708565 3.508202 -1.796567 21 6 0 -2.311523 2.356223 -1.178088 22 1 0 -3.374354 2.355951 -1.454439 23 1 0 -2.093412 2.356153 -0.100753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514237 0.000000 3 C 2.405618 2.604682 0.000000 4 C 1.341404 2.405541 1.514215 0.000000 5 H 1.078170 2.244750 3.443976 2.162361 0.000000 6 H 2.162331 3.443920 2.244737 1.078197 2.619094 7 C 2.496235 1.553216 2.544299 2.884792 3.320423 8 H 3.476693 2.219362 3.370062 3.924163 4.248171 9 C 2.885083 2.543941 1.553415 2.496600 3.887236 10 H 3.923989 3.368920 2.219341 3.476867 4.951033 11 H 3.353709 3.711041 1.107124 2.187680 4.318857 12 H 2.187790 1.107118 3.711051 3.353723 2.457147 13 C 2.860408 2.538748 1.554335 2.471201 3.857928 14 H 3.869800 3.301268 2.196640 3.442030 4.895714 15 H 3.267301 3.284437 2.183531 2.752332 4.123419 16 C 2.471461 1.554548 2.538429 2.860416 3.291598 17 H 3.442053 2.196593 3.300385 3.869412 4.226556 18 H 2.752765 2.183483 3.284590 3.267826 3.309609 19 O 2.949122 2.480777 3.486193 3.433101 3.451760 20 O 3.434823 3.486920 2.480917 2.950490 4.238356 21 C 3.209722 3.325033 3.324091 3.209096 3.719057 22 H 4.284324 4.314315 4.313761 4.283915 4.711374 23 H 2.791140 3.382989 3.381394 2.790033 3.080696 6 7 8 9 10 6 H 0.000000 7 C 3.886616 0.000000 8 H 4.950884 1.106027 0.000000 9 C 3.320654 1.558638 2.251607 0.000000 10 H 4.248529 2.251609 2.467845 1.105996 0.000000 11 H 2.456981 3.513684 4.281312 2.199522 2.537505 12 H 4.318904 2.199751 2.537346 3.513689 4.280359 13 C 3.291575 2.928381 3.411688 2.482189 2.794848 14 H 4.226551 3.322916 3.520507 2.720820 2.574140 15 H 3.309675 3.942195 4.480599 3.454797 3.789354 16 C 3.858282 2.482457 2.796112 2.927339 3.409230 17 H 4.895643 2.720578 2.575086 3.320781 3.516552 18 H 4.124579 3.454819 3.790106 3.941523 4.478441 19 O 4.235754 1.444112 2.018866 2.382630 3.124954 20 O 3.452719 2.382567 3.123958 1.444140 2.018974 21 C 3.717315 2.346159 3.132801 2.346025 3.133345 22 H 4.709910 3.180480 3.730289 3.180637 3.731440 23 H 3.077966 2.887318 3.848281 2.886988 3.848371 11 12 13 14 15 11 H 0.000000 12 H 4.816767 0.000000 13 C 2.217348 3.516318 0.000000 14 H 2.560459 4.216989 1.102769 0.000000 15 H 2.530061 4.186628 1.104414 1.764750 0.000000 16 C 3.516432 2.216955 1.546501 2.195533 2.189518 17 H 4.216469 2.560132 2.195460 2.330546 2.915787 18 H 4.187467 2.528848 2.189650 2.915629 2.311349 19 O 4.330748 2.768967 4.234564 4.696559 5.178099 20 O 2.767701 4.332286 3.790301 4.084032 4.635662 21 C 3.875987 3.878479 4.518669 5.004435 5.361596 22 H 4.750822 4.752844 5.515811 5.893443 6.395476 23 H 3.913400 3.916890 4.647343 5.327148 5.320595 16 17 18 19 20 16 C 0.000000 17 H 1.102691 0.000000 18 H 1.104453 1.764923 0.000000 19 O 3.790508 4.084269 4.635559 0.000000 20 O 4.234315 4.694952 5.178442 2.304112 0.000000 21 C 4.518951 5.004109 5.362160 1.439927 1.439837 22 H 5.515910 5.892837 6.395795 2.054143 2.054163 23 H 4.648021 5.327410 5.321740 2.085678 2.085931 21 22 23 21 C 0.000000 22 H 1.098171 0.000000 23 H 1.099192 1.863673 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 -0.600771 0.672135 1.469037 2 6 0 -0.724308 1.302458 0.097780 3 6 0 -0.723715 -1.302223 0.100172 4 6 0 -0.600366 -0.669268 1.470209 5 1 0 -0.523199 1.311794 2.333484 6 1 0 -0.521539 -1.307298 2.335780 7 6 0 0.427778 0.779105 -0.802930 8 1 0 0.405609 1.233273 -1.811164 9 6 0 0.427583 -0.779533 -0.802273 10 1 0 0.404091 -1.234571 -1.810051 11 1 0 -0.705655 -2.408210 0.146979 12 1 0 -0.708010 2.408554 0.142472 13 6 0 -2.040217 -0.774235 -0.535444 14 1 0 -2.156906 -1.167545 -1.559060 15 1 0 -2.901536 -1.155990 0.040857 16 6 0 -2.040420 0.772265 -0.537329 17 1 0 -2.156423 1.162999 -1.561925 18 1 0 -2.902003 1.155357 0.037764 19 8 0 1.722441 1.151960 -0.283040 20 8 0 1.722767 -1.152152 -0.283435 21 6 0 2.325725 -0.000173 0.335044 22 1 0 3.388556 0.000099 0.058693 23 1 0 2.107614 -0.000103 1.412379 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0271290 1.1690173 1.0615684 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.135292575318 1.270150879544 2.776077516894 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 -1.135292575318 1.270150879544 2.776077516894 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 -1.135292575318 1.270150879544 2.776077516894 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.135292575318 1.270150879544 2.776077516894 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.368743659350 2.461288727399 0.184777329092 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -1.368743659350 2.461288727399 0.184777329092 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -1.368743659350 2.461288727399 0.184777329092 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.368743659350 2.461288727399 0.184777329092 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -1.367623106492 -2.460845026144 0.189297554002 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -1.367623106492 -2.460845026144 0.189297554002 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -1.367623106492 -2.460845026144 0.189297554002 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -1.367623106492 -2.460845026144 0.189297554002 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -1.134527264425 -1.264733424296 2.778292275922 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 -1.134527264425 -1.264733424296 2.778292275922 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 -1.134527264425 -1.264733424296 2.778292275922 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -1.134527264425 -1.264733424296 2.778292275922 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -0.988702726295 2.478931206349 4.409645603289 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 -0.988702726295 2.478931206349 4.409645603289 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -0.985565835957 -2.470435390518 4.413984414490 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 -0.985565835957 -2.470435390518 4.413984414490 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 0.808383351183 1.472294862363 -1.517317896060 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 22 SP 3 bf 66 - 69 0.808383351183 1.472294862363 -1.517317896060 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 23 SP 1 bf 70 - 73 0.808383351183 1.472294862363 -1.517317896060 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 0.808383351183 1.472294862363 -1.517317896060 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 0.766490022088 2.330548001149 -3.422604033923 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 0.766490022088 2.330548001149 -3.422604033923 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 27 S 6 bf 82 - 82 0.808014821831 -1.473104097942 -1.516076345990 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 28 SP 3 bf 83 - 86 0.808014821831 -1.473104097942 -1.516076345990 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 29 SP 1 bf 87 - 90 0.808014821831 -1.473104097942 -1.516076345990 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 30 D 1 bf 91 - 96 0.808014821831 -1.473104097942 -1.516076345990 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 0.763621365955 -2.333001297504 -3.420500768738 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 0.763621365955 -2.333001297504 -3.420500768738 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -1.333494675776 -4.550857563056 0.277749965104 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 -1.333494675776 -4.550857563056 0.277749965104 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -1.337944879590 4.551507243737 0.269232969423 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 -1.337944879590 4.551507243737 0.269232969423 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 37 S 6 bf 103 - 103 -3.855451328792 -1.463092277027 -1.011842611679 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 38 SP 3 bf 104 - 107 -3.855451328792 -1.463092277027 -1.011842611679 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 39 SP 1 bf 108 - 111 -3.855451328792 -1.463092277027 -1.011842611679 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 40 D 1 bf 112 - 117 -3.855451328792 -1.463092277027 -1.011842611679 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 41 S 3 bf 118 - 118 -4.075961589778 -2.206340459900 -2.946196516918 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 42 S 1 bf 119 - 119 -4.075961589778 -2.206340459900 -2.946196516918 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 43 S 3 bf 120 - 120 -5.483108359866 -2.184504658785 0.077208448430 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 44 S 1 bf 121 - 121 -5.483108359866 -2.184504658785 0.077208448430 0.1612777588D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 -3.855834910696 1.459369187485 -1.015404745439 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 46 SP 3 bf 123 - 126 -3.855834910696 1.459369187485 -1.015404745439 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 47 SP 1 bf 127 - 130 -3.855834910696 1.459369187485 -1.015404745439 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 -3.855834910696 1.459369187485 -1.015404745439 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 49 S 3 bf 137 - 137 -4.075048803078 2.197749440730 -2.951610582289 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 50 S 1 bf 138 - 138 -4.075048803078 2.197749440730 -2.951610582289 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 -5.483990813395 2.183308169291 0.071363525501 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 -5.483990813395 2.183308169291 0.071363525501 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 3.254941863399 2.176888672431 -0.534868176834 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O19 Shell 54 SP 3 bf 142 - 145 3.254941863399 2.176888672431 -0.534868176834 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O19 Shell 55 SP 1 bf 146 - 149 3.254941863399 2.176888672431 -0.534868176834 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 3.254941863399 2.176888672431 -0.534868176834 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 3.255557865696 -2.177251987071 -0.535614618656 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O20 Shell 58 SP 3 bf 157 - 160 3.255557865696 -2.177251987071 -0.535614618656 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O20 Shell 59 SP 1 bf 161 - 164 3.255557865696 -2.177251987071 -0.535614618656 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 3.255557865696 -2.177251987071 -0.535614618656 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 4.394983379538 -0.000327178907 0.633141310285 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C21 Shell 62 SP 3 bf 172 - 175 4.394983379538 -0.000327178907 0.633141310285 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C21 Shell 63 SP 1 bf 176 - 179 4.394983379538 -0.000327178907 0.633141310285 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 4.394983379538 -0.000327178907 0.633141310285 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 6.403442895085 0.000186804265 0.110913603736 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 6.403442895085 0.000186804265 0.110913603736 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 3.982813322970 -0.000194893494 2.669009413657 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 3.982813322970 -0.000194893494 2.669009413657 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 673.4096216965 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) = -500.580889916 A.U. after 13 cycles NFock= 13 Conv=0.35D-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 -- -19.14340 -19.14335 -10.27061 -10.23984 -10.23966 Alpha occ. eigenvalues -- -10.19462 -10.19459 -10.18919 -10.18900 -10.18416 Alpha occ. eigenvalues -- -10.18333 -1.06224 -0.97499 -0.86208 -0.74933 Alpha occ. eigenvalues -- -0.74901 -0.74087 -0.63565 -0.60871 -0.59305 Alpha occ. eigenvalues -- -0.59200 -0.52572 -0.49653 -0.49606 -0.47690 Alpha occ. eigenvalues -- -0.46109 -0.43035 -0.42454 -0.41244 -0.39980 Alpha occ. eigenvalues -- -0.38818 -0.38003 -0.37525 -0.34914 -0.34170 Alpha occ. eigenvalues -- -0.31701 -0.30651 -0.30443 -0.26330 -0.25404 Alpha occ. eigenvalues -- -0.23229 Alpha virt. eigenvalues -- 0.01465 0.07642 0.09035 0.11845 0.12092 Alpha virt. eigenvalues -- 0.13802 0.13863 0.14089 0.15922 0.16034 Alpha virt. eigenvalues -- 0.16435 0.18113 0.18346 0.19330 0.20299 Alpha virt. eigenvalues -- 0.20978 0.22035 0.22514 0.23266 0.23915 Alpha virt. eigenvalues -- 0.25367 0.28708 0.30580 0.34320 0.40803 Alpha virt. eigenvalues -- 0.41239 0.48274 0.50693 0.52658 0.53341 Alpha virt. eigenvalues -- 0.53519 0.56053 0.56512 0.58068 0.59861 Alpha virt. eigenvalues -- 0.60458 0.61553 0.63633 0.64233 0.65561 Alpha virt. eigenvalues -- 0.68562 0.68665 0.70674 0.73101 0.74874 Alpha virt. eigenvalues -- 0.79252 0.80419 0.81910 0.82141 0.84075 Alpha virt. eigenvalues -- 0.84231 0.85029 0.85274 0.85969 0.86771 Alpha virt. eigenvalues -- 0.88538 0.89104 0.90076 0.91520 0.93340 Alpha virt. eigenvalues -- 0.94734 0.95286 0.97223 0.98334 1.01668 Alpha virt. eigenvalues -- 1.06257 1.10893 1.11572 1.14439 1.17298 Alpha virt. eigenvalues -- 1.19063 1.21362 1.26266 1.28299 1.30352 Alpha virt. eigenvalues -- 1.39408 1.39430 1.47815 1.48993 1.50927 Alpha virt. eigenvalues -- 1.58537 1.62195 1.64346 1.68480 1.70437 Alpha virt. eigenvalues -- 1.70815 1.71073 1.74898 1.75286 1.76032 Alpha virt. eigenvalues -- 1.80418 1.82715 1.83028 1.86334 1.86752 Alpha virt. eigenvalues -- 1.92185 1.95438 1.96250 1.96585 1.98468 Alpha virt. eigenvalues -- 2.02649 2.03322 2.05970 2.06116 2.10113 Alpha virt. eigenvalues -- 2.10352 2.13526 2.20956 2.21999 2.22767 Alpha virt. eigenvalues -- 2.24042 2.27070 2.29015 2.30069 2.36059 Alpha virt. eigenvalues -- 2.39374 2.40477 2.43585 2.43879 2.46799 Alpha virt. eigenvalues -- 2.47782 2.54218 2.59421 2.61441 2.65745 Alpha virt. eigenvalues -- 2.66303 2.69378 2.69575 2.70092 2.74813 Alpha virt. eigenvalues -- 2.77594 2.84217 2.86889 2.89214 2.92705 Alpha virt. eigenvalues -- 2.97422 3.13485 4.00070 4.17336 4.18055 Alpha virt. eigenvalues -- 4.26863 4.30015 4.42964 4.43194 4.56437 Alpha virt. eigenvalues -- 4.56634 4.71902 4.98242 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14340 -19.14335 -10.27061 -10.23984 -10.23966 1 1 C 1S -0.00002 0.00000 -0.00006 -0.00011 -0.00021 2 2S -0.00005 -0.00004 -0.00013 -0.00025 -0.00059 3 2PX -0.00001 0.00004 -0.00006 -0.00001 0.00004 4 2PY 0.00002 0.00004 0.00004 0.00007 -0.00006 5 2PZ 0.00002 -0.00002 0.00002 0.00015 0.00025 6 3S 0.00029 0.00006 0.00100 -0.00017 0.00293 7 3PX 0.00004 0.00000 0.00004 -0.00002 0.00005 8 3PY -0.00010 0.00000 0.00010 -0.00034 -0.00227 9 3PZ -0.00016 -0.00011 -0.00053 -0.00034 -0.00104 10 4XX -0.00004 0.00002 -0.00011 -0.00008 -0.00017 11 4YY -0.00002 0.00003 -0.00005 -0.00008 -0.00020 12 4ZZ -0.00002 0.00002 -0.00002 -0.00007 -0.00015 13 4XY -0.00001 0.00002 0.00001 -0.00006 -0.00009 14 4XZ 0.00000 -0.00002 0.00001 -0.00008 -0.00012 15 4YZ 0.00000 -0.00001 -0.00003 -0.00003 0.00007 16 2 C 1S 0.00000 0.00002 0.00005 0.00128 0.00138 17 2S 0.00000 0.00009 0.00020 -0.00022 -0.00048 18 2PX 0.00000 0.00007 -0.00003 -0.00008 0.00020 19 2PY 0.00001 -0.00002 -0.00003 0.00004 0.00002 20 2PZ -0.00001 0.00002 0.00000 0.00000 -0.00030 21 3S -0.00012 0.00007 -0.00135 0.00317 0.00621 22 3PX -0.00006 -0.00039 -0.00021 0.00169 0.00283 23 3PY 0.00009 0.00013 0.00074 -0.00041 -0.00164 24 3PZ -0.00011 -0.00024 -0.00046 -0.00054 -0.00022 25 4XX -0.00002 0.00001 0.00001 -0.00021 -0.00013 26 4YY -0.00001 0.00003 0.00002 -0.00012 -0.00021 27 4ZZ 0.00000 0.00002 0.00004 -0.00024 -0.00027 28 4XY 0.00001 0.00003 0.00003 -0.00001 -0.00008 29 4XZ -0.00001 0.00001 -0.00003 0.00006 0.00007 30 4YZ 0.00001 0.00000 0.00003 -0.00003 -0.00002 31 3 C 1S 0.00002 0.00000 0.00005 0.00139 -0.00126 32 2S 0.00009 0.00001 0.00020 -0.00026 0.00046 33 2PX 0.00007 0.00000 -0.00003 -0.00006 -0.00021 34 2PY 0.00002 -0.00001 0.00003 -0.00004 0.00002 35 2PZ 0.00002 0.00000 0.00000 -0.00002 0.00030 36 3S 0.00007 -0.00012 -0.00136 0.00369 -0.00593 37 3PX -0.00039 -0.00009 -0.00021 0.00192 -0.00268 38 3PY -0.00013 -0.00010 -0.00075 0.00055 -0.00161 39 3PZ -0.00023 -0.00013 -0.00046 -0.00056 0.00017 40 4XX 0.00001 -0.00002 0.00001 -0.00022 0.00011 41 4YY 0.00003 -0.00001 0.00002 -0.00013 0.00020 42 4ZZ 0.00002 0.00001 0.00004 -0.00026 0.00025 43 4XY -0.00003 -0.00001 -0.00003 0.00002 -0.00008 44 4XZ 0.00002 -0.00001 -0.00003 0.00006 -0.00006 45 4YZ 0.00000 -0.00001 -0.00003 0.00003 -0.00002 46 4 C 1S 0.00000 -0.00002 -0.00006 -0.00013 0.00020 47 2S -0.00003 -0.00006 -0.00013 -0.00029 0.00056 48 2PX 0.00004 -0.00001 -0.00006 0.00000 -0.00004 49 2PY -0.00003 -0.00003 -0.00004 -0.00007 -0.00006 50 2PZ -0.00002 0.00002 0.00002 0.00017 -0.00023 51 3S 0.00004 0.00029 0.00100 0.00008 -0.00293 52 3PX 0.00000 0.00004 0.00004 -0.00002 -0.00005 53 3PY 0.00000 0.00010 -0.00011 0.00053 -0.00223 54 3PZ -0.00010 -0.00017 -0.00053 -0.00043 0.00100 55 4XX 0.00002 -0.00004 -0.00011 -0.00010 0.00016 56 4YY 0.00003 -0.00002 -0.00005 -0.00009 0.00019 57 4ZZ 0.00002 -0.00002 -0.00002 -0.00009 0.00015 58 4XY -0.00002 0.00001 -0.00001 0.00007 -0.00008 59 4XZ -0.00002 -0.00001 0.00001 -0.00009 0.00011 60 4YZ 0.00001 0.00000 0.00003 0.00003 0.00008 61 5 H 1S 0.00001 0.00000 0.00001 0.00008 0.00009 62 2S 0.00005 0.00007 0.00000 0.00024 0.00063 63 6 H 1S 0.00000 0.00001 0.00001 0.00009 -0.00009 64 2S 0.00007 0.00006 0.00000 0.00029 -0.00061 65 7 C 1S -0.00001 0.00000 -0.00021 0.67200 0.73157 66 2S 0.00003 0.00016 -0.00042 0.03349 0.03789 67 2PX -0.00005 0.00031 -0.00001 0.00036 0.00026 68 2PY 0.00000 0.00013 0.00015 -0.00010 0.00002 69 2PZ -0.00003 0.00011 -0.00003 0.00037 0.00047 70 3S 0.00038 -0.00186 0.00126 -0.00955 -0.02600 71 3PX 0.00049 -0.00142 0.00063 0.00022 0.00001 72 3PY -0.00006 -0.00046 -0.00049 -0.00093 0.00481 73 3PZ 0.00025 -0.00031 0.00087 -0.00139 -0.00477 74 4XX -0.00005 0.00023 0.00008 -0.00588 -0.00610 75 4YY -0.00006 0.00007 -0.00008 -0.00614 -0.00604 76 4ZZ -0.00002 0.00005 -0.00008 -0.00582 -0.00594 77 4XY 0.00000 0.00010 -0.00004 0.00005 -0.00001 78 4XZ -0.00001 0.00008 0.00013 0.00006 0.00005 79 4YZ 0.00001 0.00005 -0.00001 -0.00012 0.00001 80 8 H 1S 0.00000 0.00011 0.00005 -0.00020 0.00012 81 2S 0.00007 0.00007 0.00024 0.00146 0.00103 82 9 C 1S 0.00000 -0.00001 -0.00021 0.73122 -0.67237 83 2S 0.00016 0.00004 -0.00042 0.03657 -0.03493 84 2PX 0.00031 -0.00002 -0.00001 0.00038 -0.00023 85 2PY -0.00013 -0.00001 -0.00015 0.00010 0.00003 86 2PZ 0.00012 -0.00002 -0.00003 0.00040 -0.00044 87 3S -0.00189 0.00022 0.00127 -0.01171 0.02510 88 3PX -0.00146 0.00036 0.00063 0.00021 0.00002 89 3PY 0.00046 0.00010 0.00049 0.00052 0.00487 90 3PZ -0.00032 0.00023 0.00088 -0.00179 0.00463 91 4XX 0.00024 -0.00003 0.00008 -0.00637 0.00559 92 4YY 0.00008 -0.00006 -0.00008 -0.00663 0.00550 93 4ZZ 0.00005 -0.00001 -0.00008 -0.00630 0.00543 94 4XY -0.00010 -0.00001 0.00004 -0.00005 -0.00001 95 4XZ 0.00008 0.00000 0.00013 0.00006 -0.00004 96 4YZ -0.00005 -0.00001 0.00001 0.00012 0.00002 97 10 H 1S 0.00011 0.00001 0.00005 -0.00019 -0.00014 98 2S 0.00007 0.00008 0.00024 0.00154 -0.00091 99 11 H 1S 0.00002 0.00000 0.00001 -0.00018 0.00014 100 2S -0.00006 -0.00002 -0.00021 0.00005 -0.00002 101 12 H 1S 0.00000 0.00002 0.00001 -0.00016 -0.00016 102 2S -0.00002 -0.00006 -0.00021 0.00004 0.00002 103 13 C 1S 0.00003 0.00000 -0.00001 -0.00007 0.00007 104 2S 0.00014 0.00000 -0.00005 -0.00017 0.00018 105 2PX 0.00004 0.00000 0.00001 -0.00011 0.00013 106 2PY 0.00001 0.00002 -0.00002 -0.00002 -0.00004 107 2PZ -0.00002 0.00000 0.00004 0.00008 -0.00002 108 3S -0.00081 0.00009 0.00020 0.00046 -0.00041 109 3PX -0.00049 0.00010 0.00024 0.00044 -0.00081 110 3PY -0.00001 0.00011 0.00011 -0.00011 0.00039 111 3PZ 0.00010 -0.00007 -0.00002 -0.00043 0.00078 112 4XX 0.00002 0.00000 0.00003 0.00001 0.00000 113 4YY 0.00005 0.00001 -0.00002 -0.00006 0.00008 114 4ZZ 0.00006 0.00001 -0.00001 -0.00006 0.00008 115 4XY 0.00001 0.00001 0.00001 -0.00002 -0.00003 116 4XZ -0.00001 0.00000 0.00002 -0.00004 0.00005 117 4YZ 0.00000 0.00000 0.00001 -0.00002 0.00005 118 14 H 1S 0.00007 -0.00001 -0.00003 -0.00005 0.00010 119 2S 0.00005 0.00000 0.00000 -0.00038 0.00048 120 15 H 1S 0.00000 0.00001 0.00002 0.00000 -0.00003 121 2S -0.00013 0.00004 0.00009 0.00044 -0.00058 122 16 C 1S 0.00000 0.00003 -0.00001 -0.00007 -0.00007 123 2S -0.00002 0.00014 -0.00005 -0.00016 -0.00020 124 2PX 0.00000 0.00004 0.00001 -0.00010 -0.00014 125 2PY -0.00002 -0.00001 0.00002 0.00002 -0.00004 126 2PZ 0.00001 -0.00002 0.00004 0.00008 0.00002 127 3S 0.00016 -0.00080 0.00020 0.00044 0.00044 128 3PX 0.00015 -0.00048 0.00024 0.00037 0.00084 129 3PY -0.00011 0.00000 -0.00011 0.00007 0.00040 130 3PZ -0.00007 0.00009 -0.00002 -0.00036 -0.00082 131 4XX 0.00000 0.00002 0.00003 0.00001 0.00000 132 4YY 0.00001 0.00005 -0.00002 -0.00005 -0.00009 133 4ZZ 0.00001 0.00006 -0.00001 -0.00005 -0.00008 134 4XY -0.00001 -0.00001 -0.00001 0.00002 -0.00003 135 4XZ 0.00001 -0.00001 0.00002 -0.00003 -0.00006 136 4YZ 0.00000 0.00000 -0.00001 0.00002 0.00005 137 17 H 1S -0.00002 0.00007 -0.00003 -0.00004 -0.00011 138 2S 0.00000 0.00005 0.00000 -0.00034 -0.00051 139 18 H 1S 0.00001 0.00000 0.00002 0.00000 0.00003 140 2S 0.00006 -0.00013 0.00009 0.00039 0.00061 141 19 O 1S -0.04535 0.99168 -0.00010 -0.00006 -0.00019 142 2S -0.00113 0.02568 -0.00015 -0.00009 -0.00066 143 2PX 0.00002 -0.00034 -0.00009 0.00008 0.00006 144 2PY 0.00005 -0.00078 0.00002 0.00000 0.00002 145 2PZ 0.00001 0.00011 -0.00005 0.00006 -0.00001 146 3S -0.00062 0.01311 0.00201 0.00099 0.00553 147 3PX 0.00014 -0.00038 0.00064 -0.00054 -0.00154 148 3PY -0.00011 -0.00044 -0.00003 0.00037 -0.00062 149 3PZ 0.00001 -0.00010 0.00033 -0.00035 -0.00002 150 4XX 0.00039 -0.00821 -0.00025 -0.00034 -0.00057 151 4YY 0.00032 -0.00827 -0.00052 -0.00002 -0.00049 152 4ZZ 0.00038 -0.00819 -0.00010 -0.00015 -0.00041 153 4XY -0.00001 0.00000 0.00015 -0.00007 -0.00009 154 4XZ -0.00003 -0.00003 -0.00016 -0.00019 -0.00027 155 4YZ -0.00001 0.00003 0.00023 0.00000 -0.00009 156 20 O 1S 0.99168 0.04535 -0.00010 -0.00007 0.00018 157 2S 0.02568 0.00122 -0.00015 -0.00015 0.00065 158 2PX -0.00034 -0.00001 -0.00009 0.00008 -0.00005 159 2PY 0.00079 0.00002 -0.00002 0.00000 0.00002 160 2PZ 0.00011 0.00002 -0.00005 0.00006 0.00001 161 3S 0.01311 0.00058 0.00201 0.00145 -0.00542 162 3PX -0.00039 0.00011 0.00064 -0.00067 0.00148 163 3PY 0.00043 0.00015 0.00003 -0.00031 -0.00065 164 3PZ -0.00010 0.00001 0.00033 -0.00035 -0.00001 165 4XX -0.00822 -0.00036 -0.00025 -0.00038 0.00054 166 4YY -0.00826 -0.00043 -0.00052 -0.00006 0.00048 167 4ZZ -0.00819 -0.00037 -0.00010 -0.00019 0.00040 168 4XY 0.00000 0.00001 -0.00015 0.00008 -0.00009 169 4XZ -0.00003 -0.00003 -0.00016 -0.00021 0.00026 170 4YZ -0.00003 0.00001 -0.00023 0.00001 -0.00009 171 21 C 1S 0.00002 0.00002 0.99307 0.00008 0.00000 172 2S 0.00022 0.00025 0.04861 -0.00070 -0.00003 173 2PX -0.00011 -0.00012 -0.00070 0.00006 0.00000 174 2PY -0.00030 0.00028 0.00000 0.00001 -0.00018 175 2PZ -0.00014 -0.00016 -0.00055 -0.00008 0.00000 176 3S -0.00198 -0.00217 -0.01441 0.00286 0.00012 177 3PX 0.00038 0.00042 0.00115 -0.00176 -0.00007 178 3PY 0.00082 -0.00075 0.00000 0.00000 -0.00002 179 3PZ 0.00053 0.00058 0.00023 -0.00023 -0.00001 180 4XX 0.00008 0.00009 -0.00870 0.00004 0.00000 181 4YY 0.00027 0.00030 -0.00876 -0.00007 0.00000 182 4ZZ 0.00009 0.00010 -0.00873 -0.00012 -0.00001 183 4XY 0.00010 -0.00009 0.00000 0.00000 0.00001 184 4XZ 0.00006 0.00007 -0.00003 0.00019 0.00001 185 4YZ 0.00014 -0.00012 0.00000 0.00000 -0.00002 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-0.00004 -0.00004 0.00014 16 2 C 1S -0.65056 0.75054 -0.01251 0.01183 -0.00837 17 2S -0.03531 0.03812 -0.00075 0.00072 -0.00038 18 2PX 0.00010 -0.00002 0.00007 0.00011 -0.00003 19 2PY 0.00081 -0.00028 0.00002 0.00002 -0.00002 20 2PZ 0.00004 0.00002 0.00001 0.00014 -0.00006 21 3S 0.02903 -0.01693 0.00267 -0.00349 0.00123 22 3PX 0.00063 -0.00033 -0.00123 0.00116 0.00032 23 3PY -0.00972 0.00201 -0.00003 0.00031 0.00000 24 3PZ -0.00005 0.00000 -0.00066 0.00057 0.00120 25 4XX 0.00535 -0.00671 -0.00010 0.00007 -0.00001 26 4YY 0.00510 -0.00640 0.00005 0.00003 0.00010 27 4ZZ 0.00524 -0.00664 -0.00005 0.00002 -0.00014 28 4XY -0.00005 0.00003 -0.00004 0.00004 -0.00002 29 4XZ -0.00001 0.00000 -0.00006 0.00008 0.00000 30 4YZ -0.00004 0.00001 -0.00001 0.00001 0.00003 31 3 C 1S 0.75100 0.65002 -0.01203 -0.01230 -0.00834 32 2S 0.04039 0.03269 -0.00072 -0.00074 -0.00038 33 2PX -0.00011 0.00000 0.00008 -0.00011 -0.00003 34 2PY 0.00085 0.00016 -0.00002 0.00002 0.00002 35 2PZ -0.00004 0.00002 0.00001 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0.71117 108 3S 0.59783 109 3PX 0.29520 110 3PY 0.27089 111 3PZ 0.32298 112 4XX 0.00115 113 4YY -0.00241 114 4ZZ 0.00517 115 4XY 0.00705 116 4XZ 0.00732 117 4YZ 0.00694 118 14 H 1S 0.52932 119 2S 0.33569 120 15 H 1S 0.52801 121 2S 0.32796 122 16 C 1S 1.99223 123 2S 0.67954 124 2PX 0.69432 125 2PY 0.68501 126 2PZ 0.71120 127 3S 0.59788 128 3PX 0.29533 129 3PY 0.27086 130 3PZ 0.32296 131 4XX 0.00115 132 4YY -0.00242 133 4ZZ 0.00521 134 4XY 0.00707 135 4XZ 0.00729 136 4YZ 0.00691 137 17 H 1S 0.52935 138 2S 0.33564 139 18 H 1S 0.52800 140 2S 0.32798 141 19 O 1S 1.99239 142 2S 0.89555 143 2PX 0.87874 144 2PY 0.95689 145 2PZ 1.06413 146 3S 1.03004 147 3PX 0.48984 148 3PY 0.57317 149 3PZ 0.63222 150 4XX 0.00532 151 4YY -0.00317 152 4ZZ -0.01073 153 4XY 0.00716 154 4XZ 0.00326 155 4YZ 0.00528 156 20 O 1S 1.99239 157 2S 0.89556 158 2PX 0.87863 159 2PY 0.95698 160 2PZ 1.06415 161 3S 1.03000 162 3PX 0.48970 163 3PY 0.57317 164 3PZ 0.63230 165 4XX 0.00534 166 4YY -0.00318 167 4ZZ -0.01073 168 4XY 0.00715 169 4XZ 0.00326 170 4YZ 0.00529 171 21 C 1S 1.99201 172 2S 0.71261 173 2PX 0.71775 174 2PY 0.52617 175 2PZ 0.72058 176 3S 0.46064 177 3PX 0.23967 178 3PY 0.11447 179 3PZ 0.23551 180 4XX 0.01268 181 4YY 0.00214 182 4ZZ 0.01379 183 4XY 0.01654 184 4XZ 0.00732 185 4YZ 0.01947 186 22 H 1S 0.53928 187 2S 0.31523 188 23 H 1S 0.53947 189 2S 0.32563 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.947550 0.358560 -0.042530 0.660078 0.369111 -0.046763 2 C 0.358560 5.078316 0.006097 -0.042528 -0.044148 0.005175 3 C -0.042530 0.006097 5.078126 0.358664 0.005174 -0.044151 4 C 0.660078 -0.042528 0.358664 4.947632 -0.046761 0.369104 5 H 0.369111 -0.044148 0.005174 -0.046761 0.589130 -0.006060 6 H -0.046763 0.005175 -0.044151 0.369104 -0.006060 0.589139 7 C -0.026566 0.340604 -0.047082 -0.027346 0.002318 0.000100 8 H 0.005477 -0.057033 0.002816 0.000678 -0.000168 0.000017 9 C -0.027368 -0.047065 0.340652 -0.026580 0.000099 0.002319 10 H 0.000679 0.002807 -0.057021 0.005470 0.000017 -0.000168 11 H 0.005951 0.000119 0.369030 -0.036226 -0.000128 -0.005901 12 H -0.036223 0.369033 0.000119 0.005953 -0.005901 -0.000128 13 C -0.031487 -0.043313 0.324308 -0.031777 -0.000074 0.003128 14 H 0.000990 0.001166 -0.035443 0.005333 0.000019 -0.000189 15 H 0.002188 0.001581 -0.025610 -0.004831 -0.000019 0.000596 16 C -0.031768 0.324342 -0.043312 -0.031490 0.003129 -0.000074 17 H 0.005333 -0.035463 0.001159 0.000989 -0.000189 0.000019 18 H -0.004829 -0.025607 0.001588 0.002184 0.000595 -0.000019 19 O 0.005869 -0.050849 0.000019 -0.001091 0.000197 -0.000030 20 O -0.001076 0.000034 -0.050806 0.005828 -0.000030 0.000197 21 C -0.000443 -0.000425 -0.000443 -0.000436 -0.000155 -0.000158 22 H 0.000436 -0.000393 -0.000392 0.000435 -0.000003 -0.000003 23 H 0.001959 0.002877 0.002873 0.002009 0.000415 0.000421 7 8 9 10 11 12 1 C -0.026566 0.005477 -0.027368 0.000679 0.005951 -0.036223 2 C 0.340604 -0.057033 -0.047065 0.002807 0.000119 0.369033 3 C -0.047082 0.002816 0.340652 -0.057021 0.369030 0.000119 4 C -0.027346 0.000678 -0.026580 0.005470 -0.036226 0.005953 5 H 0.002318 -0.000168 0.000099 0.000017 -0.000128 -0.005901 6 H 0.000100 0.000017 0.002319 -0.000168 -0.005901 -0.000128 7 C 4.900566 0.365964 0.324458 -0.032246 0.005010 -0.035633 8 H 0.365964 0.615786 -0.032271 -0.004906 -0.000145 -0.003880 9 C 0.324458 -0.032271 4.900850 0.365936 -0.035661 0.005011 10 H -0.032246 -0.004906 0.365936 0.615694 -0.003867 -0.000145 11 H 0.005010 -0.000145 -0.035661 -0.003867 0.604965 0.000002 12 H -0.035633 -0.003880 0.005011 -0.000145 0.000002 0.605031 13 C -0.015243 0.000281 -0.036250 0.000327 -0.035446 0.005142 14 H 0.001406 -0.000349 -0.004651 0.005102 -0.001913 -0.000145 15 H 0.000211 0.000020 0.003857 -0.000217 -0.002443 -0.000131 16 C -0.036218 0.000328 -0.015284 0.000281 0.005143 -0.035493 17 H -0.004643 0.005096 0.001409 -0.000352 -0.000145 -0.001909 18 H 0.003854 -0.000217 0.000213 0.000020 -0.000131 -0.002448 19 O 0.239135 -0.042992 -0.036097 0.002223 -0.000059 0.000560 20 O -0.036116 0.002219 0.239100 -0.042952 0.000569 -0.000059 21 C -0.054747 0.006331 -0.054724 0.006335 -0.000358 -0.000357 22 H 0.003492 0.000140 0.003504 0.000139 -0.000002 -0.000002 23 H 0.000790 -0.000474 0.000770 -0.000474 0.000106 0.000105 13 14 15 16 17 18 1 C -0.031487 0.000990 0.002188 -0.031768 0.005333 -0.004829 2 C -0.043313 0.001166 0.001581 0.324342 -0.035463 -0.025607 3 C 0.324308 -0.035443 -0.025610 -0.043312 0.001159 0.001588 4 C -0.031777 0.005333 -0.004831 -0.031490 0.000989 0.002184 5 H -0.000074 0.000019 -0.000019 0.003129 -0.000189 0.000595 6 H 0.003128 -0.000189 0.000596 -0.000074 0.000019 -0.000019 7 C -0.015243 0.001406 0.000211 -0.036218 -0.004643 0.003854 8 H 0.000281 -0.000349 0.000020 0.000328 0.005096 -0.000217 9 C -0.036250 -0.004651 0.003857 -0.015284 0.001409 0.000213 10 H 0.000327 0.005102 -0.000217 0.000281 -0.000352 0.000020 11 H -0.035446 -0.001913 -0.002443 0.005143 -0.000145 -0.000131 12 H 0.005142 -0.000145 -0.000131 -0.035493 -0.001909 -0.002448 13 C 5.119555 0.360642 0.365777 0.350665 -0.033277 -0.031509 14 H 0.360642 0.608084 -0.037351 -0.033275 -0.008953 0.004491 15 H 0.365777 -0.037351 0.590347 -0.031519 0.004496 -0.010922 16 C 0.350665 -0.033275 -0.031519 5.119620 0.360644 0.365784 17 H -0.033277 -0.008953 0.004496 0.360644 0.608054 -0.037330 18 H -0.031509 0.004491 -0.010922 0.365784 -0.037330 0.590316 19 O 0.000217 0.000001 0.000001 0.002985 0.000057 -0.000063 20 O 0.002985 0.000057 -0.000063 0.000216 0.000001 0.000001 21 C -0.000067 -0.000004 0.000002 -0.000067 -0.000004 0.000002 22 H 0.000013 0.000000 0.000000 0.000013 0.000000 0.000000 23 H -0.000109 -0.000003 0.000002 -0.000109 -0.000003 0.000002 19 20 21 22 23 1 C 0.005869 -0.001076 -0.000443 0.000436 0.001959 2 C -0.050849 0.000034 -0.000425 -0.000393 0.002877 3 C 0.000019 -0.050806 -0.000443 -0.000392 0.002873 4 C -0.001091 0.005828 -0.000436 0.000435 0.002009 5 H 0.000197 -0.000030 -0.000155 -0.000003 0.000415 6 H -0.000030 0.000197 -0.000158 -0.000003 0.000421 7 C 0.239135 -0.036116 -0.054747 0.003492 0.000790 8 H -0.042992 0.002219 0.006331 0.000140 -0.000474 9 C -0.036097 0.239100 -0.054724 0.003504 0.000770 10 H 0.002223 -0.042952 0.006335 0.000139 -0.000474 11 H -0.000059 0.000569 -0.000358 -0.000002 0.000106 12 H 0.000560 -0.000059 -0.000357 -0.000002 0.000105 13 C 0.000217 0.002985 -0.000067 0.000013 -0.000109 14 H 0.000001 0.000057 -0.000004 0.000000 -0.000003 15 H 0.000001 -0.000063 0.000002 0.000000 0.000002 16 C 0.002985 0.000216 -0.000067 0.000013 -0.000109 17 H 0.000057 0.000001 -0.000004 0.000000 -0.000003 18 H -0.000063 0.000001 0.000002 0.000000 0.000002 19 O 8.276492 -0.048542 0.254569 -0.033391 -0.049129 20 O -0.048542 8.276285 0.254641 -0.033393 -0.049085 21 C 0.254569 0.254641 4.664871 0.363678 0.353335 22 H -0.033391 -0.033393 0.363678 0.608298 -0.058058 23 H -0.049129 -0.049085 0.353335 -0.058058 0.656884 Mulliken charges: 1 1 C -0.115128 2 C -0.143888 3 C -0.143835 4 C -0.115290 5 H 0.133433 6 H 0.133430 7 C 0.127932 8 H 0.137284 9 C 0.127774 10 H 0.137318 11 H 0.131532 12 H 0.131501 13 C -0.274488 14 H 0.134986 15 H 0.144027 16 C -0.274542 17 H 0.135010 18 H 0.144026 19 O -0.520081 20 O -0.520010 21 C 0.208623 22 H 0.145490 23 H 0.134895 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018305 2 C -0.012386 3 C -0.012303 4 C 0.018140 7 C 0.265216 9 C 0.265093 13 C 0.004525 16 C 0.004494 19 O -0.520081 20 O -0.520010 21 C 0.489009 Electronic spatial extent (au): = 1341.5331 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7068 Y= -0.0004 Z= 0.1961 Tot= 1.7180 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.1513 YY= -66.7137 ZZ= -61.9965 XY= -0.0020 XZ= 2.0711 YZ= -0.0012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1975 YY= -1.7599 ZZ= 2.9573 XY= -0.0020 XZ= 2.0711 YZ= -0.0012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.7834 YYY= 0.0074 ZZZ= -1.9874 XYY= -6.9817 XXY= 0.0064 XXZ= 3.5958 XZZ= 5.4079 YZZ= -0.0025 YYZ= 1.8668 XYZ= -0.0069 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -888.8249 YYYY= -449.8519 ZZZZ= -349.8367 XXXY= 0.0013 XXXZ= 5.3404 YYYX= -0.0240 YYYZ= 0.0113 ZZZX= -2.1374 ZZZY= -0.0001 XXYY= -251.4282 XXZZ= -221.3254 YYZZ= -127.8250 XXYZ= -0.0006 YYXZ= -1.2561 ZZXY= 0.0016 N-N= 6.734096216965D+02 E-N=-2.512038309964D+03 KE= 4.958026900106D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.143396 29.026921 2 O -19.143352 29.026904 3 O -10.270607 15.889599 4 O -10.239839 15.887630 5 O -10.239659 15.895880 6 O -10.194621 15.894899 7 O -10.194593 15.886158 8 O -10.189192 15.882904 9 O -10.189001 15.889554 10 O -10.184162 15.875336 11 O -10.183327 15.888552 12 O -1.062237 2.255741 13 O -0.974986 2.721640 14 O -0.862076 1.367299 15 O -0.749330 1.503109 16 O -0.749015 1.588084 17 O -0.740866 1.500385 18 O -0.635645 1.702851 19 O -0.608709 1.633308 20 O -0.593050 1.371597 21 O -0.591996 1.505053 22 O -0.525722 0.966555 23 O -0.496525 1.162351 24 O -0.496063 1.535515 25 O -0.476901 1.404402 26 O -0.461095 1.153915 27 O -0.430346 1.516299 28 O -0.424540 1.176378 29 O -0.412444 1.269309 30 O -0.399801 1.305097 31 O -0.388177 1.491351 32 O -0.380030 1.268886 33 O -0.375253 1.496375 34 O -0.349145 1.575948 35 O -0.341697 1.545788 36 O -0.317012 2.237531 37 O -0.306506 1.454303 38 O -0.304434 1.567040 39 O -0.263299 1.625641 40 O -0.254038 2.189639 41 O -0.232294 1.765617 42 V 0.014653 1.386359 43 V 0.076419 0.914734 44 V 0.090348 1.350731 45 V 0.118448 0.915411 46 V 0.120915 1.818446 47 V 0.138024 1.111845 48 V 0.138633 1.073278 49 V 0.140887 1.173895 50 V 0.159220 1.440336 51 V 0.160343 1.268157 52 V 0.164353 1.639728 53 V 0.181128 1.310009 54 V 0.183459 1.195277 55 V 0.193304 1.293492 56 V 0.202994 1.863448 57 V 0.209778 1.606290 58 V 0.220350 1.617067 59 V 0.225136 1.275368 60 V 0.232663 2.130139 61 V 0.239147 1.404352 62 V 0.253673 1.723384 63 V 0.287081 2.018427 64 V 0.305795 2.090620 65 V 0.343196 1.933158 66 V 0.408032 2.409890 67 V 0.412386 1.918147 68 V 0.482741 1.607628 69 V 0.506934 2.122309 70 V 0.526584 1.947281 71 V 0.533410 1.862985 72 V 0.535186 2.535719 73 V 0.560533 2.157659 74 V 0.565118 2.151312 75 V 0.580682 1.930426 76 V 0.598613 2.466508 77 V 0.604585 2.212038 78 V 0.615528 2.524863 79 V 0.636331 2.137335 80 V 0.642329 2.752025 81 V 0.655613 2.567278 82 V 0.685623 2.595766 83 V 0.686654 2.198798 84 V 0.706737 2.310177 85 V 0.731010 2.093303 86 V 0.748737 2.239014 87 V 0.792518 2.422579 88 V 0.804193 2.458998 89 V 0.819100 2.390611 90 V 0.821415 2.793091 91 V 0.840747 2.596843 92 V 0.842311 2.616894 93 V 0.850293 2.702320 94 V 0.852744 2.619486 95 V 0.859686 2.395766 96 V 0.867712 2.727361 97 V 0.885380 2.435798 98 V 0.891041 2.855426 99 V 0.900763 2.620812 100 V 0.915203 2.574306 101 V 0.933404 2.636264 102 V 0.947341 2.711005 103 V 0.952856 2.742768 104 V 0.972231 2.646483 105 V 0.983341 2.472356 106 V 1.016682 2.588751 107 V 1.062570 2.431546 108 V 1.108931 2.953649 109 V 1.115725 2.581578 110 V 1.144389 2.618241 111 V 1.172977 2.460135 112 V 1.190627 2.700408 113 V 1.213621 2.298890 114 V 1.262658 2.375922 115 V 1.282986 2.652671 116 V 1.303520 2.449203 117 V 1.394076 2.942384 118 V 1.394299 2.899623 119 V 1.478148 2.625433 120 V 1.489929 2.640451 121 V 1.509268 2.693502 122 V 1.585369 2.838707 123 V 1.621949 2.816883 124 V 1.643459 2.805954 125 V 1.684796 2.915426 126 V 1.704370 2.920772 127 V 1.708152 3.022977 128 V 1.710731 3.001511 129 V 1.748978 3.081584 130 V 1.752857 3.012426 131 V 1.760321 3.012295 132 V 1.804184 3.119940 133 V 1.827155 3.128509 134 V 1.830278 3.007607 135 V 1.863338 3.133925 136 V 1.867521 3.528629 137 V 1.921852 3.402978 138 V 1.954380 3.383548 139 V 1.962504 3.271101 140 V 1.965845 3.688157 141 V 1.984676 3.645610 142 V 2.026487 3.627462 143 V 2.033217 3.577325 144 V 2.059696 3.696011 145 V 2.061158 3.436776 146 V 2.101125 3.471535 147 V 2.103522 3.448469 148 V 2.135259 3.676367 149 V 2.209557 3.850174 150 V 2.219989 3.608420 151 V 2.227667 3.694690 152 V 2.240415 3.929384 153 V 2.270702 3.666173 154 V 2.290148 3.603444 155 V 2.300692 3.685843 156 V 2.360594 3.795346 157 V 2.393742 3.832460 158 V 2.404771 3.767216 159 V 2.435854 3.868801 160 V 2.438788 3.878822 161 V 2.467995 3.905409 162 V 2.477825 3.933255 163 V 2.542179 4.019813 164 V 2.594213 4.087504 165 V 2.614411 4.250152 166 V 2.657455 4.208807 167 V 2.663035 4.129401 168 V 2.693783 4.168780 169 V 2.695746 4.200053 170 V 2.700920 4.188611 171 V 2.748133 4.371928 172 V 2.775943 4.305847 173 V 2.842173 4.448425 174 V 2.868893 4.656423 175 V 2.892136 4.605788 176 V 2.927052 4.640238 177 V 2.974220 4.520422 178 V 3.134850 5.056645 179 V 4.000695 10.711375 180 V 4.173359 10.585633 181 V 4.180555 10.210333 182 V 4.268625 10.215616 183 V 4.300152 10.339592 184 V 4.429645 10.542176 185 V 4.431937 10.744878 186 V 4.564367 10.572051 187 V 4.566338 10.657132 188 V 4.719022 11.136163 189 V 4.982418 11.915219 Total kinetic energy from orbitals= 4.958026900106D+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 -0.000426432 0.003084785 -0.006739190 2 6 0.001181134 -0.001578510 -0.004375871 3 6 0.001020153 0.001567089 -0.004409482 4 6 -0.000507618 -0.003073703 -0.006702499 5 1 -0.000544407 0.000137736 0.007342206 6 1 -0.000497717 -0.000156328 0.007329770 7 6 -0.013456187 -0.006334427 0.003725394 8 1 0.006667383 0.005528512 0.005062288 9 6 -0.013473921 0.006350627 0.003812946 10 1 0.006628113 -0.005518098 0.005061473 11 1 -0.000155238 -0.008743204 -0.001341839 12 1 -0.000233531 0.008741593 -0.001309314 13 6 0.008779267 0.008361145 -0.000729915 14 1 -0.001684649 -0.000835843 0.002916872 15 1 -0.005078127 -0.001239673 -0.003064338 16 6 0.008688925 -0.008360216 -0.000672449 17 1 -0.001651947 0.000802697 0.002886004 18 1 -0.005082456 0.001265935 -0.003100301 19 8 -0.002060255 0.012026802 0.005373491 20 8 -0.002044655 -0.012019164 0.005368479 21 6 0.020170307 -0.000050232 -0.023060244 22 1 0.001492452 0.000016267 0.008216305 23 1 -0.007730593 0.000026210 -0.001589787 ------------------------------------------------------------------- Cartesian Forces: Max 0.023060244 RMS 0.006493320 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013984197 RMS 0.002960062 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 0.01208 0.01319 0.01624 Eigenvalues --- 0.01903 0.01917 0.02697 0.03167 0.03626 Eigenvalues --- 0.03986 0.04479 0.04520 0.04909 0.04913 Eigenvalues --- 0.04917 0.05037 0.05515 0.06870 0.07308 Eigenvalues --- 0.07634 0.07751 0.07843 0.07857 0.08367 Eigenvalues --- 0.08526 0.08782 0.09459 0.10153 0.10228 Eigenvalues --- 0.11381 0.11858 0.12318 0.16000 0.16000 Eigenvalues --- 0.16725 0.18436 0.20529 0.23539 0.24173 Eigenvalues --- 0.25533 0.25755 0.27095 0.27430 0.28084 Eigenvalues --- 0.30098 0.32906 0.32907 0.33024 0.33028 Eigenvalues --- 0.33194 0.33199 0.33378 0.33386 0.33772 Eigenvalues --- 0.33885 0.35835 0.36046 0.36213 0.36216 Eigenvalues --- 0.39009 0.39087 0.50950 RFO step: Lambda=-7.60610326D-03 EMin= 3.63886747D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03193026 RMS(Int)= 0.00079665 Iteration 2 RMS(Cart)= 0.00076753 RMS(Int)= 0.00031520 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00031520 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86149 -0.00002 0.00000 -0.00142 -0.00156 2.85994 R2 2.53489 -0.00477 0.00000 -0.01009 -0.01042 2.52447 R3 2.03745 0.00584 0.00000 0.01580 0.01580 2.05325 R4 2.93515 -0.00282 0.00000 -0.01012 -0.01000 2.92515 R5 2.09215 -0.00878 0.00000 -0.02609 -0.02609 2.06606 R6 2.93767 0.00089 0.00000 0.00455 0.00454 2.94221 R7 2.86145 0.00001 0.00000 -0.00138 -0.00151 2.85994 R8 2.93553 -0.00285 0.00000 -0.01034 -0.01023 2.92530 R9 2.09216 -0.00879 0.00000 -0.02610 -0.02610 2.06606 R10 2.93727 0.00093 0.00000 0.00477 0.00477 2.94204 R11 2.03750 0.00583 0.00000 0.01576 0.01576 2.05326 R12 2.09009 -0.00675 0.00000 -0.01998 -0.01998 2.07011 R13 2.94540 -0.00408 0.00000 -0.01630 -0.01612 2.92928 R14 2.72898 -0.00609 0.00000 -0.01550 -0.01554 2.71343 R15 2.09003 -0.00674 0.00000 -0.01995 -0.01995 2.07008 R16 2.72903 -0.00612 0.00000 -0.01557 -0.01562 2.71341 R17 2.08393 -0.00318 0.00000 -0.00933 -0.00933 2.07460 R18 2.08704 -0.00599 0.00000 -0.01763 -0.01763 2.06941 R19 2.92246 0.00295 0.00000 0.01438 0.01436 2.93683 R20 2.08378 -0.00314 0.00000 -0.00919 -0.00919 2.07459 R21 2.08711 -0.00602 0.00000 -0.01772 -0.01772 2.06939 R22 2.72107 -0.01398 0.00000 -0.03403 -0.03388 2.68718 R23 2.72090 -0.01398 0.00000 -0.03404 -0.03390 2.68700 R24 2.07524 -0.00351 0.00000 -0.01014 -0.01014 2.06511 R25 2.07717 -0.00309 0.00000 -0.00895 -0.00895 2.06822 A1 2.00103 -0.00009 0.00000 -0.00591 -0.00587 1.99515 A2 2.07713 0.00461 0.00000 0.03017 0.03015 2.10728 A3 2.20503 -0.00452 0.00000 -0.02427 -0.02428 2.18075 A4 1.90114 -0.00120 0.00000 0.00096 0.00102 1.90216 A5 1.95856 0.00058 0.00000 0.00297 0.00287 1.96144 A6 1.87242 0.00146 0.00000 0.01380 0.01381 1.88623 A7 1.92744 -0.00052 0.00000 -0.01262 -0.01270 1.91474 A8 1.85057 0.00146 0.00000 0.00674 0.00663 1.85720 A9 1.94948 -0.00169 0.00000 -0.01077 -0.01075 1.93873 A10 1.90139 -0.00119 0.00000 0.00094 0.00100 1.90239 A11 1.95843 0.00059 0.00000 0.00307 0.00298 1.96141 A12 1.87234 0.00144 0.00000 0.01375 0.01376 1.88610 A13 1.92688 -0.00051 0.00000 -0.01236 -0.01243 1.91444 A14 1.85029 0.00147 0.00000 0.00689 0.00679 1.85708 A15 1.95028 -0.00171 0.00000 -0.01123 -0.01121 1.93907 A16 2.00115 -0.00010 0.00000 -0.00597 -0.00593 1.99522 A17 2.20493 -0.00451 0.00000 -0.02420 -0.02422 2.18071 A18 2.07710 0.00461 0.00000 0.03017 0.03015 2.10726 A19 1.95562 -0.00291 0.00000 -0.03962 -0.04107 1.91455 A20 1.91411 0.00014 0.00000 -0.00336 -0.00347 1.91064 A21 1.94896 0.00291 0.00000 0.03656 0.03645 1.98541 A22 1.99436 -0.00025 0.00000 -0.02986 -0.03117 1.96319 A23 1.81329 0.00195 0.00000 0.04152 0.04230 1.85559 A24 1.83190 -0.00146 0.00000 0.00239 0.00215 1.83405 A25 1.91433 0.00012 0.00000 -0.00349 -0.00361 1.91072 A26 1.95538 -0.00290 0.00000 -0.03959 -0.04104 1.91434 A27 1.94890 0.00292 0.00000 0.03677 0.03667 1.98557 A28 1.99440 -0.00025 0.00000 -0.02983 -0.03115 1.96325 A29 1.83181 -0.00144 0.00000 0.00251 0.00227 1.83408 A30 1.81343 0.00193 0.00000 0.04129 0.04208 1.85550 A31 1.92629 -0.00038 0.00000 -0.01071 -0.01076 1.91553 A32 1.90684 0.00020 0.00000 0.00143 0.00149 1.90832 A33 1.91803 -0.00160 0.00000 -0.01078 -0.01079 1.90724 A34 1.85309 -0.00005 0.00000 0.00526 0.00521 1.85830 A35 1.93426 0.00069 0.00000 0.00223 0.00211 1.93637 A36 1.92431 0.00123 0.00000 0.01325 0.01319 1.93750 A37 1.91819 -0.00160 0.00000 -0.01083 -0.01084 1.90735 A38 1.92605 -0.00037 0.00000 -0.01062 -0.01066 1.91539 A39 1.90648 0.00020 0.00000 0.00166 0.00171 1.90819 A40 1.93424 0.00068 0.00000 0.00226 0.00214 1.93638 A41 1.92445 0.00122 0.00000 0.01316 0.01311 1.93756 A42 1.85339 -0.00006 0.00000 0.00503 0.00499 1.85838 A43 1.90028 -0.00075 0.00000 -0.01072 -0.01048 1.88980 A44 1.90018 -0.00075 0.00000 -0.01073 -0.01050 1.88968 A45 1.85494 0.00459 0.00000 0.02638 0.02606 1.88099 A46 1.87263 0.00103 0.00000 0.01719 0.01652 1.88915 A47 1.91508 0.00089 0.00000 0.00926 0.00899 1.92407 A48 1.87276 0.00101 0.00000 0.01696 0.01629 1.88905 A49 1.91555 0.00084 0.00000 0.00889 0.00860 1.92415 A50 2.02493 -0.00735 0.00000 -0.07055 -0.07053 1.95440 D1 -0.98968 -0.00082 0.00000 -0.00788 -0.00791 -0.99759 D2 -3.12942 0.00029 0.00000 0.00550 0.00557 -3.12385 D3 1.00621 0.00104 0.00000 0.00760 0.00765 1.01386 D4 2.15199 -0.00088 0.00000 -0.00590 -0.00594 2.14605 D5 0.01225 0.00023 0.00000 0.00748 0.00754 0.01979 D6 -2.13530 0.00098 0.00000 0.00958 0.00962 -2.12568 D7 -0.00015 0.00001 0.00000 0.00003 0.00003 -0.00011 D8 3.14068 -0.00005 0.00000 0.00281 0.00272 -3.13979 D9 3.14136 0.00008 0.00000 -0.00211 -0.00203 3.13933 D10 -0.00100 0.00003 0.00000 0.00066 0.00065 -0.00034 D11 -3.10977 -0.00161 0.00000 -0.06382 -0.06317 3.11024 D12 0.93933 0.00086 0.00000 0.00894 0.00890 0.94823 D13 -1.08374 0.00085 0.00000 -0.01351 -0.01365 -1.09738 D14 -0.95141 -0.00203 0.00000 -0.06778 -0.06720 -1.01861 D15 3.09769 0.00043 0.00000 0.00498 0.00486 3.10256 D16 1.07463 0.00043 0.00000 -0.01747 -0.01768 1.05694 D17 1.16335 -0.00347 0.00000 -0.08375 -0.08321 1.08014 D18 -1.07073 -0.00101 0.00000 -0.01099 -0.01114 -1.08187 D19 -3.09380 -0.00102 0.00000 -0.03344 -0.03369 -3.12749 D20 -0.95509 -0.00018 0.00000 -0.00514 -0.00519 -0.96029 D21 -3.09346 0.00029 0.00000 0.00635 0.00618 -3.08729 D22 1.15838 0.00046 0.00000 0.00537 0.00525 1.16363 D23 1.07446 -0.00015 0.00000 0.00579 0.00601 1.08047 D24 -1.06391 0.00031 0.00000 0.01729 0.01738 -1.04652 D25 -3.09525 0.00048 0.00000 0.01631 0.01645 -3.07880 D26 -3.10824 -0.00082 0.00000 -0.01142 -0.01129 -3.11953 D27 1.03658 -0.00036 0.00000 0.00008 0.00008 1.03666 D28 -0.99476 -0.00019 0.00000 -0.00090 -0.00085 -0.99561 D29 0.98927 0.00083 0.00000 0.00809 0.00812 0.99739 D30 -2.15162 0.00088 0.00000 0.00556 0.00559 -2.14603 D31 3.12838 -0.00026 0.00000 -0.00490 -0.00497 3.12341 D32 -0.01251 -0.00021 0.00000 -0.00743 -0.00750 -0.02001 D33 -1.00639 -0.00104 0.00000 -0.00754 -0.00759 -1.01397 D34 2.13591 -0.00099 0.00000 -0.01007 -0.01012 2.12579 D35 -0.93762 -0.00087 0.00000 -0.00947 -0.00943 -0.94705 D36 3.11145 0.00161 0.00000 0.06334 0.06269 -3.10904 D37 1.08544 -0.00084 0.00000 0.01317 0.01331 1.09875 D38 -3.09561 -0.00047 0.00000 -0.00580 -0.00569 -3.10129 D39 0.95346 0.00201 0.00000 0.06701 0.06644 1.01990 D40 -1.07256 -0.00044 0.00000 0.01685 0.01706 -1.05550 D41 1.07234 0.00099 0.00000 0.01047 0.01062 1.08296 D42 -1.16178 0.00347 0.00000 0.08329 0.08274 -1.07904 D43 3.09539 0.00102 0.00000 0.03312 0.03336 3.12875 D44 3.09435 -0.00029 0.00000 -0.00650 -0.00633 3.08803 D45 -1.15751 -0.00045 0.00000 -0.00545 -0.00532 -1.16283 D46 0.95591 0.00018 0.00000 0.00506 0.00511 0.96102 D47 1.06469 -0.00032 0.00000 -0.01746 -0.01756 1.04712 D48 3.09600 -0.00049 0.00000 -0.01641 -0.01655 3.07945 D49 -1.07376 0.00014 0.00000 -0.00590 -0.00612 -1.07988 D50 -1.03540 0.00034 0.00000 -0.00042 -0.00042 -1.03582 D51 0.99592 0.00018 0.00000 0.00064 0.00059 0.99650 D52 3.10934 0.00081 0.00000 0.01115 0.01102 3.12036 D53 -0.00108 0.00001 0.00000 0.00032 0.00032 -0.00076 D54 2.21119 -0.00400 0.00000 -0.07931 -0.07896 2.13223 D55 -2.09705 -0.00268 0.00000 -0.04272 -0.04259 -2.13964 D56 -2.21348 0.00402 0.00000 0.07989 0.07954 -2.13394 D57 -0.00120 0.00001 0.00000 0.00026 0.00026 -0.00094 D58 1.97374 0.00133 0.00000 0.03685 0.03663 2.01037 D59 2.09490 0.00268 0.00000 0.04311 0.04298 2.13787 D60 -1.97601 -0.00133 0.00000 -0.03652 -0.03630 -2.01231 D61 -0.00107 0.00000 0.00000 0.00007 0.00007 -0.00100 D62 1.81427 0.00154 0.00000 0.03095 0.03106 1.84533 D63 -2.35783 0.00078 0.00000 0.02813 0.02889 -2.32894 D64 -0.25840 0.00073 0.00000 0.01443 0.01416 -0.24424 D65 -1.81265 -0.00153 0.00000 -0.03110 -0.03121 -1.84387 D66 0.26019 -0.00073 0.00000 -0.01456 -0.01429 0.24590 D67 2.35968 -0.00077 0.00000 -0.02829 -0.02905 2.33063 D68 -0.00056 0.00000 0.00000 0.00006 0.00006 -0.00050 D69 2.13296 -0.00110 0.00000 -0.01917 -0.01916 2.11380 D70 -2.10320 -0.00001 0.00000 -0.00345 -0.00339 -2.10659 D71 -2.13428 0.00110 0.00000 0.01939 0.01938 -2.11490 D72 -0.00076 0.00001 0.00000 0.00016 0.00016 -0.00060 D73 2.04626 0.00110 0.00000 0.01589 0.01594 2.06220 D74 2.10233 -0.00001 0.00000 0.00336 0.00330 2.10564 D75 -2.04733 -0.00110 0.00000 -0.01586 -0.01592 -2.06325 D76 -0.00031 -0.00001 0.00000 -0.00014 -0.00014 -0.00045 D77 0.42532 0.00031 0.00000 -0.01706 -0.01689 0.40843 D78 2.42452 0.00413 0.00000 0.02288 0.02329 2.44781 D79 -1.64470 -0.00376 0.00000 -0.04747 -0.04763 -1.69233 D80 -0.42606 -0.00032 0.00000 0.01712 0.01695 -0.40910 D81 -2.42516 -0.00415 0.00000 -0.02298 -0.02338 -2.44854 D82 1.64366 0.00379 0.00000 0.04779 0.04795 1.69161 Item Value Threshold Converged? Maximum Force 0.013984 0.000450 NO RMS Force 0.002960 0.000300 NO Maximum Displacement 0.177140 0.001800 NO RMS Displacement 0.031970 0.001200 NO Predicted change in Energy=-4.143016D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.636312 1.686713 -0.028297 2 6 0 0.744026 1.064822 -1.403823 3 6 0 0.743373 3.647050 -1.401514 4 6 0 0.635895 3.022602 -0.027129 5 1 0 0.568984 1.063521 0.859201 6 1 0 0.567872 3.644171 0.861460 7 6 0 -0.420897 1.581285 -2.282624 8 1 0 -0.335892 1.162925 -3.291468 9 6 0 -0.420903 3.131392 -2.281784 10 1 0 -0.334957 3.550897 -3.290056 11 1 0 0.721831 4.739546 -1.365216 12 1 0 0.723617 -0.027762 -1.369499 13 6 0 2.055716 3.134024 -2.063607 14 1 0 2.134216 3.527668 -3.085429 15 1 0 2.917120 3.526137 -1.512755 16 6 0 2.055927 1.579923 -2.065401 17 1 0 2.133917 1.188649 -3.088163 18 1 0 2.917658 1.186716 -1.515861 19 8 0 -1.720142 1.207365 -1.798972 20 8 0 -1.720614 3.504810 -1.799037 21 6 0 -2.329225 2.356038 -1.223090 22 1 0 -3.387128 2.355891 -1.497075 23 1 0 -2.187150 2.356062 -0.137896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513414 0.000000 3 C 2.395853 2.582229 0.000000 4 C 1.335890 2.395804 1.513414 0.000000 5 H 1.086533 2.269784 3.437422 2.151292 0.000000 6 H 2.151278 3.437379 2.269771 1.086539 2.580652 7 C 2.492147 1.547924 2.529676 2.877752 3.334518 8 H 3.444970 2.176936 3.302667 3.880550 4.249322 9 C 2.878021 2.529542 1.548004 2.492413 3.888670 10 H 3.880415 3.301915 2.176839 3.445046 4.921431 11 H 3.333835 3.674993 1.093311 2.178476 4.299367 12 H 2.178501 1.093314 3.675004 3.333822 2.486346 13 C 2.872613 2.537211 1.556858 2.485065 3.878165 14 H 3.870257 3.290294 2.187296 3.442856 4.907350 15 H 3.284690 3.285160 2.179948 2.768506 4.147819 16 C 2.485257 1.556951 2.537037 2.872693 3.321290 17 H 3.442915 2.187265 3.289701 3.870062 4.248100 18 H 2.769004 2.179928 3.285397 3.285307 3.342508 19 O 2.986291 2.499717 3.489834 3.461996 3.510936 20 O 3.463539 3.490585 2.499898 2.987527 4.274153 21 C 3.266487 3.338379 3.337575 3.265970 3.795544 22 H 4.335110 4.329201 4.328655 4.334738 4.782581 23 H 2.903787 3.444077 3.442578 2.902779 3.203302 6 7 8 9 10 6 H 0.000000 7 C 3.888242 0.000000 8 H 4.921400 1.095452 0.000000 9 C 3.334756 1.550107 2.213944 0.000000 10 H 4.249575 2.213973 2.387972 1.095438 0.000000 11 H 2.486289 3.481677 4.197789 2.175338 2.496937 12 H 4.299363 2.175487 2.496850 3.481730 4.197132 13 C 3.321136 2.931310 3.333566 2.486212 2.719059 14 H 4.247933 3.310816 3.425770 2.707677 2.477747 15 H 3.342125 3.939226 4.396666 3.448134 3.706132 16 C 3.878394 2.486331 2.719913 2.930625 3.331793 17 H 4.907301 2.707421 2.478296 3.309321 3.422910 18 H 4.148763 3.448124 3.706607 3.938831 4.395068 19 O 4.272111 1.435888 2.036091 2.371288 3.103903 20 O 3.512099 2.371301 3.103099 1.435874 2.036003 21 C 3.794444 2.316154 3.110479 2.315966 3.110811 22 H 4.781671 3.164748 3.735378 3.164752 3.736117 23 H 3.201263 2.884404 3.846524 2.883924 3.846344 11 12 13 14 15 11 H 0.000000 12 H 4.767310 0.000000 13 C 2.201068 3.500451 0.000000 14 H 2.534287 4.192289 1.097834 0.000000 15 H 2.512652 4.178777 1.095083 1.756770 0.000000 16 C 3.500469 2.200904 1.554102 2.200068 2.198823 17 H 4.191825 2.534247 2.200071 2.339021 2.925605 18 H 4.179348 2.512010 2.198858 2.925301 2.339423 19 O 4.315979 2.771632 4.247252 4.679194 5.192574 20 O 2.770977 4.317156 3.803702 4.063870 4.646611 21 C 3.874307 3.876052 4.532046 4.976277 5.383045 22 H 4.752130 4.753557 5.527296 5.863546 6.411963 23 H 3.955942 3.958792 4.723929 5.360487 5.414138 16 17 18 19 20 16 C 0.000000 17 H 1.097825 0.000000 18 H 1.095074 1.756812 0.000000 19 O 3.803745 4.064005 4.646479 0.000000 20 O 4.247164 4.678018 5.193007 2.297445 0.000000 21 C 4.532262 4.976036 5.383568 1.421996 1.421900 22 H 5.527383 5.863101 6.412304 2.046728 2.046574 23 H 4.724550 5.360835 5.415277 2.072866 2.072840 21 22 23 21 C 0.000000 22 H 1.092807 0.000000 23 H 1.094454 1.813095 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 -0.631424 0.669198 1.478806 2 6 0 -0.731037 1.291206 0.102723 3 6 0 -0.730404 -1.291021 0.104814 4 6 0 -0.631018 -0.666691 1.479862 5 1 0 -0.569321 1.292314 2.366738 6 1 0 -0.568229 -1.288337 2.368783 7 6 0 0.439038 0.774815 -0.769249 8 1 0 0.359975 1.193261 -1.778540 9 6 0 0.439035 -0.775292 -0.768542 10 1 0 0.359025 -1.194710 -1.777338 11 1 0 -0.709080 -2.383520 0.141145 12 1 0 -0.710827 2.383788 0.137260 13 6 0 -2.038826 -0.777934 -0.564948 14 1 0 -2.111310 -1.171491 -1.587249 15 1 0 -2.903459 -1.170092 -0.019211 16 6 0 -2.039022 0.776167 -0.566611 17 1 0 -2.110989 1.167528 -1.589781 18 1 0 -2.903972 1.169330 -0.022119 19 8 0 1.735414 1.148690 -0.277925 20 8 0 1.735880 -1.148755 -0.278185 21 6 0 2.341093 -0.000035 0.301435 22 1 0 3.400591 0.000132 0.033682 23 1 0 2.192633 -0.000152 1.385773 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0391537 1.1590814 1.0567370 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 674.1545593547 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: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-19-endo-631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.000036 0.003091 -0.000008 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) = -500.585294776 A.U. after 11 cycles NFock= 11 Conv=0.29D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000027121 -0.003867369 -0.001280483 2 6 0.000138260 -0.000418607 0.000869091 3 6 0.000074696 0.000414578 0.000864711 4 6 -0.000069232 0.003872083 -0.001260939 5 1 -0.000096145 0.001075898 0.000856204 6 1 -0.000077180 -0.001077063 0.000854113 7 6 -0.005356991 -0.002340072 0.001629633 8 1 0.001190945 0.000414605 -0.000780736 9 6 -0.005343110 0.002360720 0.001641161 10 1 0.001182542 -0.000414438 -0.000785041 11 1 0.000104720 0.000380005 -0.000026150 12 1 0.000073873 -0.000377004 -0.000024207 13 6 0.000764677 0.001031217 -0.000630925 14 1 -0.000561511 -0.000229740 0.000033480 15 1 -0.000695462 -0.000213646 0.000190261 16 6 0.000725681 -0.001036998 -0.000610485 17 1 -0.000551417 0.000226524 0.000030987 18 1 -0.000684234 0.000215561 0.000183725 19 8 0.003072277 0.005464087 0.001055476 20 8 0.003107528 -0.005449738 0.001046285 21 6 0.007239221 -0.000020963 -0.008400610 22 1 -0.002179015 -0.000005212 0.002022064 23 1 -0.002033002 -0.000004429 0.002522385 ------------------------------------------------------------------- Cartesian Forces: Max 0.008400610 RMS 0.002240017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005067107 RMS 0.000914814 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= -4.40D-03 DEPred=-4.14D-03 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 3.12D-01 DXNew= 5.0454D-01 9.3644D-01 Trust test= 1.06D+00 RLast= 3.12D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00366 0.00626 0.01179 0.01314 0.01620 Eigenvalues --- 0.01864 0.01959 0.02899 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 --- 0.07457 0.07570 0.07730 0.07739 0.08343 Eigenvalues --- 0.08370 0.08824 0.09282 0.09748 0.10088 Eigenvalues --- 0.11665 0.12083 0.12382 0.15460 0.16000 Eigenvalues --- 0.16860 0.18496 0.20633 0.23439 0.24215 Eigenvalues --- 0.25529 0.25748 0.27024 0.27418 0.28061 Eigenvalues --- 0.30114 0.32007 0.32907 0.32982 0.33026 Eigenvalues --- 0.33187 0.33197 0.33360 0.33383 0.33840 Eigenvalues --- 0.34374 0.34768 0.35895 0.36215 0.36246 Eigenvalues --- 0.38948 0.39043 0.51767 RFO step: Lambda=-5.05566443D-04 EMin= 3.65848084D-03 Quartic linear search produced a step of 0.17001. Iteration 1 RMS(Cart)= 0.00719025 RMS(Int)= 0.00008143 Iteration 2 RMS(Cart)= 0.00004994 RMS(Int)= 0.00006314 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006314 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85994 -0.00047 -0.00026 -0.00168 -0.00197 2.85797 R2 2.52447 0.00256 -0.00177 0.00620 0.00437 2.52883 R3 2.05325 0.00009 0.00269 -0.00138 0.00130 2.05455 R4 2.92515 -0.00015 -0.00170 0.00074 -0.00094 2.92421 R5 2.06606 0.00037 -0.00444 0.00409 -0.00034 2.06572 R6 2.94221 -0.00008 0.00077 -0.00107 -0.00030 2.94191 R7 2.85994 -0.00046 -0.00026 -0.00169 -0.00197 2.85797 R8 2.92530 -0.00016 -0.00174 0.00067 -0.00105 2.92426 R9 2.06606 0.00038 -0.00444 0.00410 -0.00034 2.06572 R10 2.94204 -0.00006 0.00081 -0.00096 -0.00015 2.94189 R11 2.05326 0.00009 0.00268 -0.00138 0.00130 2.05456 R12 2.07011 0.00065 -0.00340 0.00442 0.00103 2.07113 R13 2.92928 0.00012 -0.00274 0.00527 0.00253 2.93181 R14 2.71343 -0.00505 -0.00264 -0.01312 -0.01578 2.69766 R15 2.07008 0.00066 -0.00339 0.00443 0.00104 2.07112 R16 2.71341 -0.00507 -0.00266 -0.01314 -0.01581 2.69760 R17 2.07460 -0.00015 -0.00159 0.00045 -0.00113 2.07347 R18 2.06941 -0.00053 -0.00300 0.00001 -0.00299 2.06641 R19 2.93683 0.00113 0.00244 0.00256 0.00500 2.94183 R20 2.07459 -0.00015 -0.00156 0.00046 -0.00111 2.07348 R21 2.06939 -0.00052 -0.00301 0.00003 -0.00298 2.06641 R22 2.68718 -0.00399 -0.00576 -0.00940 -0.01511 2.67207 R23 2.68700 -0.00395 -0.00576 -0.00927 -0.01498 2.67202 R24 2.06511 0.00160 -0.00172 0.00659 0.00487 2.06998 R25 2.06822 0.00224 -0.00152 0.00869 0.00717 2.07539 A1 1.99515 -0.00002 -0.00100 0.00281 0.00182 1.99697 A2 2.10728 0.00142 0.00513 0.00586 0.01098 2.11827 A3 2.18075 -0.00140 -0.00413 -0.00867 -0.01280 2.16795 A4 1.90216 -0.00003 0.00017 -0.00148 -0.00129 1.90087 A5 1.96144 -0.00001 0.00049 0.00269 0.00316 1.96459 A6 1.88623 0.00029 0.00235 0.00010 0.00243 1.88866 A7 1.91474 0.00034 -0.00216 0.00403 0.00186 1.91659 A8 1.85720 -0.00084 0.00113 -0.00786 -0.00675 1.85044 A9 1.93873 0.00019 -0.00183 0.00183 0.00000 1.93873 A10 1.90239 -0.00003 0.00017 -0.00155 -0.00137 1.90103 A11 1.96141 -0.00001 0.00051 0.00271 0.00319 1.96460 A12 1.88610 0.00028 0.00234 0.00013 0.00246 1.88856 A13 1.91444 0.00035 -0.00211 0.00421 0.00208 1.91652 A14 1.85708 -0.00084 0.00115 -0.00782 -0.00669 1.85039 A15 1.93907 0.00019 -0.00191 0.00163 -0.00027 1.93880 A16 1.99522 -0.00003 -0.00101 0.00276 0.00176 1.99697 A17 2.18071 -0.00140 -0.00412 -0.00864 -0.01276 2.16795 A18 2.10726 0.00142 0.00513 0.00588 0.01100 2.11826 A19 1.91455 -0.00037 -0.00698 0.00023 -0.00703 1.90752 A20 1.91064 0.00037 -0.00059 0.00249 0.00188 1.91253 A21 1.98541 0.00005 0.00620 -0.00598 0.00021 1.98562 A22 1.96319 -0.00019 -0.00530 -0.00190 -0.00743 1.95576 A23 1.85559 0.00078 0.00719 0.00757 0.01491 1.87051 A24 1.83405 -0.00064 0.00037 -0.00260 -0.00229 1.83176 A25 1.91072 0.00037 -0.00061 0.00244 0.00181 1.91253 A26 1.91434 -0.00037 -0.00698 0.00029 -0.00697 1.90737 A27 1.98557 0.00006 0.00623 -0.00595 0.00028 1.98585 A28 1.96325 -0.00019 -0.00530 -0.00190 -0.00743 1.95582 A29 1.83408 -0.00065 0.00039 -0.00269 -0.00236 1.83171 A30 1.85550 0.00078 0.00715 0.00760 0.01491 1.87041 A31 1.91553 -0.00020 -0.00183 -0.00207 -0.00391 1.91162 A32 1.90832 -0.00025 0.00025 -0.00370 -0.00344 1.90488 A33 1.90724 0.00017 -0.00183 0.00318 0.00134 1.90857 A34 1.85830 0.00031 0.00089 0.00503 0.00591 1.86421 A35 1.93637 -0.00003 0.00036 -0.00149 -0.00115 1.93522 A36 1.93750 -0.00001 0.00224 -0.00106 0.00117 1.93867 A37 1.90735 0.00017 -0.00184 0.00311 0.00126 1.90860 A38 1.91539 -0.00019 -0.00181 -0.00203 -0.00385 1.91154 A39 1.90819 -0.00025 0.00029 -0.00358 -0.00328 1.90491 A40 1.93638 -0.00003 0.00036 -0.00151 -0.00116 1.93522 A41 1.93756 -0.00001 0.00223 -0.00107 0.00115 1.93871 A42 1.85838 0.00030 0.00085 0.00497 0.00581 1.86419 A43 1.88980 0.00052 -0.00178 0.00354 0.00181 1.89162 A44 1.88968 0.00052 -0.00178 0.00362 0.00189 1.89158 A45 1.88099 0.00033 0.00443 -0.00022 0.00413 1.88513 A46 1.88915 0.00062 0.00281 0.00618 0.00880 1.89796 A47 1.92407 0.00046 0.00153 0.00386 0.00530 1.92937 A48 1.88905 0.00063 0.00277 0.00628 0.00886 1.89792 A49 1.92415 0.00046 0.00146 0.00398 0.00535 1.92950 A50 1.95440 -0.00239 -0.01199 -0.01935 -0.03132 1.92307 D1 -0.99759 0.00044 -0.00134 0.00407 0.00273 -0.99486 D2 -3.12385 0.00003 0.00095 -0.00177 -0.00081 -3.12466 D3 1.01386 -0.00041 0.00130 -0.00592 -0.00461 1.00925 D4 2.14605 0.00042 -0.00101 0.00293 0.00192 2.14797 D5 0.01979 0.00001 0.00128 -0.00292 -0.00162 0.01817 D6 -2.12568 -0.00043 0.00164 -0.00706 -0.00543 -2.13111 D7 -0.00011 0.00000 0.00001 0.00001 0.00001 -0.00010 D8 -3.13979 -0.00002 0.00046 -0.00095 -0.00050 -3.14028 D9 3.13933 0.00003 -0.00035 0.00123 0.00089 3.14022 D10 -0.00034 0.00001 0.00011 0.00027 0.00038 0.00004 D11 3.11024 -0.00044 -0.01074 -0.00492 -0.01554 3.09471 D12 0.94823 -0.00020 0.00151 -0.00435 -0.00285 0.94538 D13 -1.09738 0.00033 -0.00232 0.00096 -0.00137 -1.09875 D14 -1.01861 -0.00024 -0.01143 0.00006 -0.01125 -1.02987 D15 3.10256 0.00000 0.00083 0.00063 0.00143 3.10399 D16 1.05694 0.00052 -0.00301 0.00595 0.00292 1.05986 D17 1.08014 -0.00031 -0.01415 -0.00014 -0.01418 1.06596 D18 -1.08187 -0.00008 -0.00189 0.00043 -0.00150 -1.08337 D19 -3.12749 0.00045 -0.00573 0.00575 -0.00002 -3.12750 D20 -0.96029 0.00026 -0.00088 0.00543 0.00454 -0.95574 D21 -3.08729 0.00032 0.00105 0.00660 0.00762 -3.07967 D22 1.16363 0.00020 0.00089 0.00382 0.00469 1.16832 D23 1.08047 -0.00006 0.00102 -0.00030 0.00076 1.08124 D24 -1.04652 0.00000 0.00296 0.00087 0.00384 -1.04268 D25 -3.07880 -0.00012 0.00280 -0.00191 0.00091 -3.07789 D26 -3.11953 -0.00005 -0.00192 0.00081 -0.00109 -3.12061 D27 1.03666 0.00001 0.00001 0.00197 0.00199 1.03865 D28 -0.99561 -0.00011 -0.00014 -0.00081 -0.00094 -0.99655 D29 0.99739 -0.00044 0.00138 -0.00394 -0.00256 0.99483 D30 -2.14603 -0.00042 0.00095 -0.00305 -0.00210 -2.14813 D31 3.12341 -0.00002 -0.00084 0.00209 0.00123 3.12465 D32 -0.02001 0.00000 -0.00128 0.00299 0.00170 -0.01831 D33 -1.01397 0.00041 -0.00129 0.00602 0.00473 -1.00924 D34 2.12579 0.00043 -0.00172 0.00692 0.00519 2.13098 D35 -0.94705 0.00020 -0.00160 0.00393 0.00233 -0.94472 D36 -3.10904 0.00044 0.01066 0.00448 0.01502 -3.09403 D37 1.09875 -0.00033 0.00226 -0.00152 0.00076 1.09951 D38 -3.10129 0.00000 -0.00097 -0.00115 -0.00210 -3.10339 D39 1.01990 0.00024 0.01129 -0.00060 0.01059 1.03048 D40 -1.05550 -0.00054 0.00290 -0.00660 -0.00367 -1.05917 D41 1.08296 0.00007 0.00181 -0.00083 0.00101 1.08396 D42 -1.07904 0.00031 0.01407 -0.00028 0.01369 -1.06535 D43 3.12875 -0.00046 0.00567 -0.00628 -0.00057 3.12818 D44 3.08803 -0.00032 -0.00108 -0.00679 -0.00783 3.08019 D45 -1.16283 -0.00020 -0.00090 -0.00403 -0.00491 -1.16774 D46 0.96102 -0.00027 0.00087 -0.00566 -0.00479 0.95623 D47 1.04712 0.00000 -0.00299 -0.00102 -0.00402 1.04311 D48 3.07945 0.00012 -0.00281 0.00174 -0.00109 3.07836 D49 -1.07988 0.00006 -0.00104 0.00011 -0.00097 -1.08085 D50 -1.03582 -0.00001 -0.00007 -0.00224 -0.00232 -1.03814 D51 0.99650 0.00010 0.00010 0.00051 0.00060 0.99711 D52 3.12036 0.00004 0.00187 -0.00112 0.00073 3.12108 D53 -0.00076 0.00000 0.00005 0.00026 0.00031 -0.00045 D54 2.13223 -0.00034 -0.01342 0.00108 -0.01228 2.11996 D55 -2.13964 0.00011 -0.00724 0.00761 0.00039 -2.13925 D56 -2.13394 0.00034 0.01352 -0.00052 0.01294 -2.12100 D57 -0.00094 0.00000 0.00004 0.00031 0.00035 -0.00059 D58 2.01037 0.00045 0.00623 0.00684 0.01302 2.02339 D59 2.13787 -0.00012 0.00731 -0.00706 0.00022 2.13810 D60 -2.01231 -0.00045 -0.00617 -0.00624 -0.01236 -2.02468 D61 -0.00100 0.00000 0.00001 0.00029 0.00030 -0.00070 D62 1.84533 0.00018 0.00528 -0.00029 0.00500 1.85032 D63 -2.32894 0.00029 0.00491 0.00158 0.00664 -2.32230 D64 -0.24424 0.00012 0.00241 0.00173 0.00408 -0.24016 D65 -1.84387 -0.00018 -0.00531 -0.00009 -0.00541 -1.84928 D66 0.24590 -0.00013 -0.00243 -0.00221 -0.00459 0.24131 D67 2.33063 -0.00030 -0.00494 -0.00209 -0.00718 2.32345 D68 -0.00050 0.00000 0.00001 0.00015 0.00016 -0.00034 D69 2.11380 -0.00015 -0.00326 -0.00130 -0.00455 2.10925 D70 -2.10659 0.00020 -0.00058 0.00326 0.00270 -2.10389 D71 -2.11490 0.00015 0.00329 0.00160 0.00489 -2.11001 D72 -0.00060 0.00000 0.00003 0.00015 0.00018 -0.00043 D73 2.06220 0.00035 0.00271 0.00471 0.00743 2.06962 D74 2.10564 -0.00021 0.00056 -0.00305 -0.00250 2.10313 D75 -2.06325 -0.00036 -0.00271 -0.00450 -0.00722 -2.07047 D76 -0.00045 -0.00001 -0.00002 0.00006 0.00003 -0.00042 D77 0.40843 -0.00005 -0.00287 -0.00308 -0.00594 0.40249 D78 2.44781 0.00119 0.00396 0.00744 0.01152 2.45932 D79 -1.69233 -0.00108 -0.00810 -0.01006 -0.01822 -1.71055 D80 -0.40910 0.00004 0.00288 0.00326 0.00613 -0.40298 D81 -2.44854 -0.00119 -0.00398 -0.00720 -0.01129 -2.45983 D82 1.69161 0.00108 0.00815 0.01016 0.01837 1.70998 Item Value Threshold Converged? Maximum Force 0.005067 0.000450 NO RMS Force 0.000915 0.000300 NO Maximum Displacement 0.029853 0.001800 NO RMS Displacement 0.007204 0.001200 NO Predicted change in Energy=-3.558364D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.636189 1.685687 -0.027014 2 6 0 0.743641 1.061700 -1.400463 3 6 0 0.743091 3.650303 -1.398220 4 6 0 0.635833 3.023887 -0.025860 5 1 0 0.567449 1.073562 0.868883 6 1 0 0.566802 3.634438 0.871091 7 6 0 -0.419249 1.580774 -2.279542 8 1 0 -0.320095 1.169873 -3.290747 9 6 0 -0.419349 3.132222 -2.278519 10 1 0 -0.319654 3.544526 -3.289092 11 1 0 0.722991 4.742696 -1.363398 12 1 0 0.724135 -0.030762 -1.367518 13 6 0 2.051093 3.135255 -2.067113 14 1 0 2.119132 3.527386 -3.089624 15 1 0 2.912419 3.528058 -1.519789 16 6 0 2.051288 1.578508 -2.068727 17 1 0 2.118989 1.188513 -3.092082 18 1 0 2.912925 1.184751 -1.522588 19 8 0 -1.712168 1.212052 -1.799680 20 8 0 -1.712640 3.500072 -1.799080 21 6 0 -2.320239 2.355804 -1.232695 22 1 0 -3.383721 2.355683 -1.495132 23 1 0 -2.199305 2.355460 -0.141124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512372 0.000000 3 C 2.398197 2.588603 0.000000 4 C 1.338201 2.398193 1.512373 0.000000 5 H 1.087223 2.276207 3.436597 2.146861 0.000000 6 H 2.146866 3.436598 2.276203 1.087225 2.560877 7 C 2.489747 1.547427 2.531938 2.876605 3.338176 8 H 3.439840 2.171730 3.296143 3.874359 4.254355 9 C 2.876786 2.531914 1.547449 2.489903 3.888186 10 H 3.874283 3.295746 2.171638 3.439869 4.917456 11 H 3.337479 3.681240 1.093133 2.179658 4.297653 12 H 2.179652 1.093133 3.681241 3.337472 2.499114 13 C 2.874928 2.540371 1.556779 2.486378 3.882249 14 H 3.869181 3.290113 2.183907 3.440979 4.909048 15 H 3.286934 3.286451 2.176168 2.769269 4.150806 16 C 2.486481 1.556793 2.540333 2.875054 3.329610 17 H 3.441006 2.183859 3.289783 3.869117 4.255554 18 H 2.769695 2.176200 3.286730 3.287516 3.351531 19 O 2.980177 2.492585 3.483466 3.455763 3.512416 20 O 3.456762 3.483945 2.492764 2.981004 4.266706 21 C 3.262390 3.330197 3.329732 3.262078 3.794670 22 H 4.331736 4.326485 4.326200 4.331521 4.779555 23 H 2.915757 3.452634 3.451753 2.915149 3.212212 6 7 8 9 10 6 H 0.000000 7 C 3.887971 0.000000 8 H 4.917475 1.095996 0.000000 9 C 3.338377 1.551448 2.210265 0.000000 10 H 4.254528 2.210301 2.374654 1.095989 0.000000 11 H 2.499114 3.484507 4.191393 2.176239 2.496201 12 H 4.297652 2.176272 2.496147 3.484529 4.191017 13 C 3.329466 2.926453 3.313992 2.479472 2.698365 14 H 4.255403 3.299835 3.398257 2.694055 2.446990 15 H 3.351051 3.933085 4.375669 3.439918 3.684698 16 C 3.882406 2.479516 2.698846 2.926104 3.312987 17 H 4.909030 2.693834 2.447232 3.298946 3.396555 18 H 4.151501 3.439941 3.684973 3.932953 4.374773 19 O 4.265522 1.427538 2.040326 2.363836 3.098044 20 O 3.513364 2.363770 3.097432 1.427508 2.040227 21 C 3.794183 2.304414 3.105252 2.304335 3.105507 22 H 4.779211 3.162891 3.743819 3.162943 3.744348 23 H 3.211186 2.888177 3.854500 2.887916 3.854435 11 12 13 14 15 11 H 0.000000 12 H 4.773460 0.000000 13 C 2.200667 3.503415 0.000000 14 H 2.531017 4.191906 1.097235 0.000000 15 H 2.508664 4.180547 1.093500 1.758888 0.000000 16 C 3.503420 2.200631 1.556749 2.201127 2.200825 17 H 4.191584 2.531081 2.201131 2.338874 2.928329 18 H 4.180924 2.508449 2.200848 2.928079 2.343309 19 O 4.311125 2.768921 4.234663 4.658711 5.179675 20 O 2.768797 4.311717 3.790860 4.043357 4.633569 21 C 3.869831 3.870670 4.518002 4.952657 5.370039 22 H 4.751870 4.752460 5.520153 5.847793 6.404409 23 H 3.966443 3.967946 4.731109 5.358728 5.422677 16 17 18 19 20 16 C 0.000000 17 H 1.097240 0.000000 18 H 1.093495 1.758880 0.000000 19 O 3.790815 4.043343 4.633466 0.000000 20 O 4.234651 4.657955 5.180059 2.288020 0.000000 21 C 4.518118 4.952438 5.370420 1.413998 1.413972 22 H 5.520175 5.847423 6.404653 2.048104 2.048052 23 H 4.731474 5.358879 5.423458 2.072557 2.072630 21 22 23 21 C 0.000000 22 H 1.095384 0.000000 23 H 1.098249 1.798938 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 -0.629895 0.669870 1.480352 2 6 0 -0.729123 1.294352 0.106509 3 6 0 -0.728733 -1.294251 0.107831 4 6 0 -0.629623 -0.668331 1.481029 5 1 0 -0.566462 1.281671 2.376861 6 1 0 -0.565975 -1.279205 2.378158 7 6 0 0.438958 0.775523 -0.765808 8 1 0 0.345857 1.186791 -1.777439 9 6 0 0.438963 -0.775925 -0.765338 10 1 0 0.345271 -1.187863 -1.776634 11 1 0 -0.708904 -2.386658 0.142383 12 1 0 -0.709750 2.386801 0.139960 13 6 0 -2.032695 -0.778888 -0.568663 14 1 0 -2.094660 -1.170649 -1.591702 15 1 0 -2.897291 -1.171834 -0.026624 16 6 0 -2.032791 0.777861 -0.569723 17 1 0 -2.094369 1.168224 -1.593324 18 1 0 -2.897646 1.171474 -0.028589 19 8 0 1.729015 1.143998 -0.278115 20 8 0 1.729353 -1.144022 -0.278328 21 6 0 2.333630 0.000008 0.292077 22 1 0 3.398657 0.000159 0.035984 23 1 0 2.206191 -0.000030 1.382907 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0388195 1.1641882 1.0614326 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 675.1297696311 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: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-19-endo-631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000123 -0.000118 0.000024 Ang= -0.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.585670595 A.U. after 10 cycles NFock= 10 Conv=0.65D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000159756 -0.001026560 -0.000229138 2 6 0.000289041 0.000621214 0.000753817 3 6 0.000275166 -0.000619625 0.000753955 4 6 0.000155954 0.001027394 -0.000227396 5 1 -0.000026875 0.000407880 -0.000179859 6 1 -0.000026940 -0.000408384 -0.000180511 7 6 -0.001292527 -0.001206753 0.000420018 8 1 -0.000098494 -0.000153496 -0.000567680 9 6 -0.001290859 0.001199982 0.000416641 10 1 -0.000102300 0.000149189 -0.000570642 11 1 -0.000004984 0.000481624 0.000037386 12 1 -0.000011504 -0.000481326 0.000036613 13 6 -0.000014070 -0.000317038 -0.000028031 14 1 0.000014992 -0.000055452 -0.000164660 15 1 0.000454952 -0.000082115 0.000173035 16 6 -0.000024190 0.000313033 -0.000027948 17 1 0.000017835 0.000057471 -0.000162712 18 1 0.000457803 0.000083246 0.000175179 19 8 0.001064255 0.000996611 -0.000159641 20 8 0.001062244 -0.000984289 -0.000139758 21 6 -0.000250935 -0.000009789 -0.000770121 22 1 -0.000699513 0.000001849 -0.000118182 23 1 -0.000108808 0.000005338 0.000759635 ------------------------------------------------------------------- Cartesian Forces: Max 0.001292527 RMS 0.000528341 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000835331 RMS 0.000254724 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= -3.76D-04 DEPred=-3.56D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 8.58D-02 DXNew= 8.4853D-01 2.5748D-01 Trust test= 1.06D+00 RLast= 8.58D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00366 0.00626 0.01164 0.01270 0.01621 Eigenvalues --- 0.01844 0.01963 0.02914 0.03161 0.03711 Eigenvalues --- 0.04252 0.04478 0.04624 0.04842 0.04889 Eigenvalues --- 0.04941 0.05011 0.05487 0.06542 0.06947 Eigenvalues --- 0.07470 0.07569 0.07740 0.07809 0.08305 Eigenvalues --- 0.08389 0.08822 0.09077 0.09863 0.10130 Eigenvalues --- 0.11743 0.12150 0.12375 0.14945 0.16000 Eigenvalues --- 0.16846 0.18518 0.20507 0.23420 0.24223 Eigenvalues --- 0.25539 0.25600 0.27291 0.27650 0.28076 Eigenvalues --- 0.30104 0.32573 0.32907 0.33026 0.33097 Eigenvalues --- 0.33185 0.33197 0.33358 0.33383 0.33839 Eigenvalues --- 0.34078 0.35483 0.35888 0.36215 0.36464 Eigenvalues --- 0.37842 0.39053 0.51514 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.21254866D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.07304 -0.07304 Iteration 1 RMS(Cart)= 0.00575117 RMS(Int)= 0.00002397 Iteration 2 RMS(Cart)= 0.00002843 RMS(Int)= 0.00000534 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000534 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85797 -0.00049 -0.00014 -0.00169 -0.00184 2.85613 R2 2.52883 0.00035 0.00032 0.00050 0.00081 2.52965 R3 2.05455 -0.00038 0.00010 -0.00093 -0.00083 2.05372 R4 2.92421 0.00084 -0.00007 0.00327 0.00320 2.92741 R5 2.06572 0.00048 -0.00002 0.00125 0.00123 2.06695 R6 2.94191 0.00045 -0.00002 0.00165 0.00163 2.94354 R7 2.85797 -0.00049 -0.00014 -0.00169 -0.00184 2.85613 R8 2.92426 0.00083 -0.00008 0.00325 0.00317 2.92742 R9 2.06572 0.00048 -0.00002 0.00125 0.00123 2.06695 R10 2.94189 0.00045 -0.00001 0.00167 0.00166 2.94355 R11 2.05456 -0.00038 0.00009 -0.00093 -0.00083 2.05373 R12 2.07113 0.00057 0.00008 0.00160 0.00167 2.07280 R13 2.93181 0.00064 0.00019 0.00272 0.00291 2.93472 R14 2.69766 -0.00073 -0.00115 -0.00207 -0.00322 2.69444 R15 2.07112 0.00057 0.00008 0.00160 0.00167 2.07279 R16 2.69760 -0.00072 -0.00115 -0.00204 -0.00320 2.69440 R17 2.07347 0.00014 -0.00008 0.00033 0.00025 2.07372 R18 2.06641 0.00041 -0.00022 0.00114 0.00092 2.06733 R19 2.94183 -0.00027 0.00037 -0.00131 -0.00094 2.94089 R20 2.07348 0.00013 -0.00008 0.00032 0.00024 2.07373 R21 2.06641 0.00042 -0.00022 0.00114 0.00093 2.06733 R22 2.67207 -0.00006 -0.00110 -0.00045 -0.00155 2.67052 R23 2.67202 -0.00006 -0.00109 -0.00045 -0.00154 2.67048 R24 2.06998 0.00071 0.00036 0.00206 0.00242 2.07239 R25 2.07539 0.00074 0.00052 0.00219 0.00271 2.07810 A1 1.99697 0.00007 0.00013 0.00010 0.00023 1.99720 A2 2.11827 0.00021 0.00080 0.00181 0.00261 2.12087 A3 2.16795 -0.00028 -0.00093 -0.00190 -0.00284 2.16511 A4 1.90087 0.00010 -0.00009 0.00046 0.00037 1.90124 A5 1.96459 0.00001 0.00023 -0.00037 -0.00014 1.96445 A6 1.88866 -0.00017 0.00018 -0.00061 -0.00043 1.88823 A7 1.91659 -0.00010 0.00014 -0.00035 -0.00021 1.91638 A8 1.85044 0.00011 -0.00049 0.00114 0.00064 1.85108 A9 1.93873 0.00006 0.00000 -0.00017 -0.00017 1.93857 A10 1.90103 0.00010 -0.00010 0.00042 0.00032 1.90135 A11 1.96460 0.00001 0.00023 -0.00037 -0.00014 1.96446 A12 1.88856 -0.00017 0.00018 -0.00058 -0.00040 1.88816 A13 1.91652 -0.00010 0.00015 -0.00030 -0.00015 1.91637 A14 1.85039 0.00011 -0.00049 0.00115 0.00066 1.85105 A15 1.93880 0.00006 -0.00002 -0.00022 -0.00024 1.93856 A16 1.99697 0.00007 0.00013 0.00010 0.00023 1.99720 A17 2.16795 -0.00028 -0.00093 -0.00191 -0.00284 2.16511 A18 2.11826 0.00021 0.00080 0.00181 0.00261 2.12087 A19 1.90752 0.00001 -0.00051 0.00027 -0.00025 1.90727 A20 1.91253 -0.00016 0.00014 -0.00095 -0.00081 1.91171 A21 1.98562 0.00044 0.00001 0.00326 0.00328 1.98890 A22 1.95576 0.00007 -0.00054 -0.00083 -0.00137 1.95439 A23 1.87051 -0.00010 0.00109 -0.00095 0.00015 1.87065 A24 1.83176 -0.00026 -0.00017 -0.00083 -0.00100 1.83076 A25 1.91253 -0.00016 0.00013 -0.00097 -0.00084 1.91169 A26 1.90737 0.00001 -0.00051 0.00032 -0.00019 1.90718 A27 1.98585 0.00044 0.00002 0.00320 0.00322 1.98907 A28 1.95582 0.00007 -0.00054 -0.00086 -0.00140 1.95442 A29 1.83171 -0.00025 -0.00017 -0.00078 -0.00096 1.83075 A30 1.87041 -0.00010 0.00109 -0.00093 0.00016 1.87057 A31 1.91162 0.00000 -0.00029 0.00042 0.00014 1.91176 A32 1.90488 0.00016 -0.00025 0.00206 0.00180 1.90668 A33 1.90857 0.00005 0.00010 -0.00002 0.00007 1.90865 A34 1.86421 0.00004 0.00043 0.00050 0.00092 1.86513 A35 1.93522 -0.00003 -0.00008 -0.00093 -0.00102 1.93420 A36 1.93867 -0.00022 0.00009 -0.00194 -0.00185 1.93682 A37 1.90860 0.00005 0.00009 -0.00004 0.00005 1.90865 A38 1.91154 0.00001 -0.00028 0.00045 0.00017 1.91171 A39 1.90491 0.00016 -0.00024 0.00207 0.00183 1.90675 A40 1.93522 -0.00003 -0.00008 -0.00094 -0.00103 1.93419 A41 1.93871 -0.00022 0.00008 -0.00195 -0.00187 1.93684 A42 1.86419 0.00004 0.00042 0.00049 0.00092 1.86511 A43 1.89162 0.00063 0.00013 0.00440 0.00450 1.89612 A44 1.89158 0.00062 0.00014 0.00440 0.00450 1.89608 A45 1.88513 -0.00062 0.00030 -0.00115 -0.00087 1.88425 A46 1.89796 0.00027 0.00064 0.00136 0.00201 1.89996 A47 1.92937 0.00011 0.00039 0.00012 0.00051 1.92988 A48 1.89792 0.00026 0.00065 0.00132 0.00197 1.89988 A49 1.92950 0.00011 0.00039 0.00004 0.00044 1.92994 A50 1.92307 -0.00013 -0.00229 -0.00164 -0.00393 1.91915 D1 -0.99486 -0.00008 0.00020 -0.00084 -0.00064 -0.99550 D2 -3.12466 -0.00003 -0.00006 -0.00048 -0.00054 -3.12519 D3 1.00925 0.00001 -0.00034 0.00041 0.00008 1.00933 D4 2.14797 -0.00007 0.00014 -0.00216 -0.00202 2.14595 D5 0.01817 -0.00002 -0.00012 -0.00180 -0.00191 0.01626 D6 -2.13111 0.00002 -0.00040 -0.00090 -0.00130 -2.13240 D7 -0.00010 0.00000 0.00000 0.00005 0.00005 -0.00005 D8 -3.14028 0.00001 -0.00004 -0.00136 -0.00140 3.14151 D9 3.14022 -0.00001 0.00006 0.00141 0.00147 -3.14150 D10 0.00004 0.00000 0.00003 0.00000 0.00002 0.00006 D11 3.09471 -0.00007 -0.00113 -0.00137 -0.00250 3.09220 D12 0.94538 -0.00005 -0.00021 0.00010 -0.00011 0.94527 D13 -1.09875 0.00010 -0.00010 -0.00025 -0.00034 -1.09910 D14 -1.02987 -0.00005 -0.00082 -0.00175 -0.00257 -1.03244 D15 3.10399 -0.00004 0.00010 -0.00028 -0.00018 3.10381 D16 1.05986 0.00012 0.00021 -0.00063 -0.00041 1.05945 D17 1.06596 0.00003 -0.00104 -0.00148 -0.00252 1.06344 D18 -1.08337 0.00004 -0.00011 -0.00001 -0.00012 -1.08349 D19 -3.12750 0.00020 0.00000 -0.00036 -0.00035 -3.12786 D20 -0.95574 0.00001 0.00033 -0.00039 -0.00006 -0.95580 D21 -3.07967 0.00001 0.00056 0.00051 0.00107 -3.07860 D22 1.16832 -0.00013 0.00034 -0.00152 -0.00118 1.16714 D23 1.08124 0.00010 0.00006 0.00043 0.00049 1.08173 D24 -1.04268 0.00010 0.00028 0.00134 0.00162 -1.04107 D25 -3.07789 -0.00004 0.00007 -0.00070 -0.00063 -3.07852 D26 -3.12061 0.00008 -0.00008 0.00061 0.00053 -3.12009 D27 1.03865 0.00008 0.00015 0.00151 0.00166 1.04030 D28 -0.99655 -0.00006 -0.00007 -0.00052 -0.00059 -0.99715 D29 0.99483 0.00008 -0.00019 0.00085 0.00066 0.99549 D30 -2.14813 0.00007 -0.00015 0.00221 0.00206 -2.14607 D31 3.12465 0.00003 0.00009 0.00052 0.00060 3.12525 D32 -0.01831 0.00003 0.00012 0.00188 0.00200 -0.01631 D33 -1.00924 -0.00001 0.00035 -0.00042 -0.00007 -1.00932 D34 2.13098 -0.00002 0.00038 0.00094 0.00132 2.13231 D35 -0.94472 0.00005 0.00017 -0.00035 -0.00018 -0.94489 D36 -3.09403 0.00007 0.00110 0.00114 0.00224 -3.09179 D37 1.09951 -0.00010 0.00006 0.00001 0.00006 1.09956 D38 -3.10339 0.00004 -0.00015 0.00003 -0.00012 -3.10351 D39 1.03048 0.00005 0.00077 0.00152 0.00229 1.03278 D40 -1.05917 -0.00012 -0.00027 0.00039 0.00011 -1.05906 D41 1.08396 -0.00004 0.00007 -0.00021 -0.00014 1.08382 D42 -1.06535 -0.00003 0.00100 0.00128 0.00228 -1.06307 D43 3.12818 -0.00019 -0.00004 0.00014 0.00010 3.12828 D44 3.08019 -0.00001 -0.00057 -0.00071 -0.00128 3.07891 D45 -1.16774 0.00012 -0.00036 0.00130 0.00094 -1.16680 D46 0.95623 -0.00001 -0.00035 0.00019 -0.00016 0.95608 D47 1.04311 -0.00010 -0.00029 -0.00150 -0.00180 1.04131 D48 3.07836 0.00003 -0.00008 0.00050 0.00042 3.07878 D49 -1.08085 -0.00010 -0.00007 -0.00060 -0.00067 -1.08153 D50 -1.03814 -0.00008 -0.00017 -0.00171 -0.00188 -1.04002 D51 0.99711 0.00006 0.00004 0.00030 0.00034 0.99745 D52 3.12108 -0.00008 0.00005 -0.00081 -0.00076 3.12033 D53 -0.00045 0.00000 0.00002 0.00017 0.00019 -0.00026 D54 2.11996 -0.00005 -0.00090 -0.00067 -0.00156 2.11839 D55 -2.13925 -0.00028 0.00003 -0.00265 -0.00262 -2.14187 D56 -2.12100 0.00005 0.00094 0.00103 0.00198 -2.11902 D57 -0.00059 0.00000 0.00003 0.00020 0.00022 -0.00037 D58 2.02339 -0.00023 0.00095 -0.00179 -0.00084 2.02255 D59 2.13810 0.00029 0.00002 0.00305 0.00306 2.14116 D60 -2.02468 0.00024 -0.00090 0.00221 0.00131 -2.02337 D61 -0.00070 0.00000 0.00002 0.00022 0.00025 -0.00045 D62 1.85032 -0.00005 0.00036 0.00727 0.00764 1.85796 D63 -2.32230 0.00017 0.00049 0.00898 0.00948 -2.31282 D64 -0.24016 0.00007 0.00030 0.00716 0.00746 -0.23270 D65 -1.84928 0.00004 -0.00040 -0.00761 -0.00801 -1.85728 D66 0.24131 -0.00007 -0.00034 -0.00752 -0.00787 0.23344 D67 2.32345 -0.00018 -0.00052 -0.00936 -0.00989 2.31356 D68 -0.00034 0.00000 0.00001 0.00014 0.00015 -0.00019 D69 2.10925 0.00002 -0.00033 0.00007 -0.00026 2.10899 D70 -2.10389 -0.00009 0.00020 -0.00118 -0.00098 -2.10487 D71 -2.11001 -0.00002 0.00036 0.00022 0.00058 -2.10943 D72 -0.00043 0.00000 0.00001 0.00016 0.00017 -0.00026 D73 2.06962 -0.00011 0.00054 -0.00110 -0.00055 2.06907 D74 2.10313 0.00009 -0.00018 0.00145 0.00127 2.10440 D75 -2.07047 0.00011 -0.00053 0.00139 0.00086 -2.06961 D76 -0.00042 0.00000 0.00000 0.00014 0.00014 -0.00028 D77 0.40249 -0.00028 -0.00043 -0.01290 -0.01333 0.38916 D78 2.45932 -0.00016 0.00084 -0.01122 -0.01038 2.44895 D79 -1.71055 -0.00008 -0.00133 -0.01230 -0.01362 -1.72418 D80 -0.40298 0.00028 0.00045 0.01306 0.01351 -0.38947 D81 -2.45983 0.00016 -0.00082 0.01135 0.01053 -2.44931 D82 1.70998 0.00009 0.00134 0.01251 0.01385 1.72383 Item Value Threshold Converged? Maximum Force 0.000835 0.000450 NO RMS Force 0.000255 0.000300 YES Maximum Displacement 0.045300 0.001800 NO RMS Displacement 0.005750 0.001200 NO Predicted change in Energy=-3.080897D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.642373 1.685515 -0.025642 2 6 0 0.746052 1.061593 -1.398338 3 6 0 0.745570 3.650454 -1.396125 4 6 0 0.642088 3.024146 -0.024498 5 1 0 0.574616 1.076200 0.871712 6 1 0 0.574126 3.631903 0.873897 7 6 0 -0.420761 1.580067 -2.275553 8 1 0 -0.322292 1.170309 -3.288246 9 6 0 -0.420920 3.133053 -2.274413 10 1 0 -0.322163 3.544345 -3.286450 11 1 0 0.726185 4.743494 -1.360793 12 1 0 0.727078 -0.031511 -1.364858 13 6 0 2.052655 3.134964 -2.068512 14 1 0 2.117799 3.526009 -3.091767 15 1 0 2.916911 3.526111 -1.523657 16 6 0 2.052864 1.578714 -2.069989 17 1 0 2.117850 1.189636 -3.094007 18 1 0 2.917372 1.186750 -1.526120 19 8 0 -1.712594 1.213085 -1.796497 20 8 0 -1.713030 3.499055 -1.795410 21 6 0 -2.328528 2.355702 -1.237812 22 1 0 -3.390418 2.355682 -1.511780 23 1 0 -2.223277 2.355168 -0.143177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511398 0.000000 3 C 2.397886 2.588861 0.000000 4 C 1.338631 2.397886 1.511400 0.000000 5 H 1.086784 2.276561 3.434980 2.145282 0.000000 6 H 2.145286 3.434983 2.276563 1.086785 2.555704 7 C 2.490677 1.549120 2.533816 2.877891 3.339151 8 H 3.441017 2.173690 3.297206 3.875408 4.256589 9 C 2.878008 2.533827 1.549126 2.490775 3.888423 10 H 3.875364 3.296984 2.173624 3.441034 4.917953 11 H 3.337797 3.682146 1.093783 2.179200 4.296055 12 H 2.179187 1.093782 3.682144 3.337788 2.500503 13 C 2.874564 2.540710 1.557659 2.485955 3.881755 14 H 3.868517 3.289793 2.184880 3.440601 4.908375 15 H 3.287152 3.286667 2.178634 2.770247 4.150446 16 C 2.486010 1.557653 2.540711 2.874647 3.330366 17 H 3.440609 2.184838 3.289616 3.868486 4.256919 18 H 2.770527 2.178674 3.286861 3.287523 3.354150 19 O 2.984122 2.495280 3.484772 3.458966 3.517017 20 O 3.459614 3.485107 2.495409 2.984668 4.268148 21 C 3.277920 3.339690 3.339390 3.277729 3.809916 22 H 4.349843 4.335658 4.335460 4.349708 4.799959 23 H 2.945199 3.473569 3.472996 2.944814 3.239439 6 7 8 9 10 6 H 0.000000 7 C 3.888299 0.000000 8 H 4.917972 1.096880 0.000000 9 C 3.339285 1.552987 2.211323 0.000000 10 H 4.256699 2.211340 2.374036 1.096874 0.000000 11 H 2.500519 3.487053 4.193093 2.178089 2.499029 12 H 4.296048 2.178092 2.498994 3.487070 4.192871 13 C 3.330280 2.928883 3.314814 2.482130 2.700134 14 H 4.256834 3.301088 3.397347 2.695844 2.447785 15 H 3.353818 3.936050 4.376759 3.443726 3.687733 16 C 3.881844 2.482152 2.700428 2.928713 3.314247 17 H 4.908361 2.695710 2.447937 3.300599 3.396373 18 H 4.150862 3.443759 3.687923 3.936017 4.376254 19 O 4.267409 1.425834 2.039629 2.362859 3.096455 20 O 3.517660 2.362840 3.096090 1.425816 2.039550 21 C 3.809647 2.306098 3.103936 2.306032 3.104077 22 H 4.799772 3.162877 3.738227 3.162884 3.738525 23 H 3.238821 2.897735 3.861229 2.897544 3.861158 11 12 13 14 15 11 H 0.000000 12 H 4.775007 0.000000 13 C 2.201762 3.504119 0.000000 14 H 2.532811 4.191929 1.097365 0.000000 15 H 2.511539 4.180582 1.093985 1.759986 0.000000 16 C 3.504121 2.201759 1.556250 2.200046 2.199412 17 H 4.191738 2.532865 2.200043 2.336373 2.926365 18 H 4.180796 2.511484 2.199423 2.926209 2.339362 19 O 4.312919 2.772604 4.236120 4.658246 5.182360 20 O 2.772596 4.313282 3.793089 4.044320 4.637989 21 C 3.879168 3.879646 4.526817 4.957479 5.382026 22 H 4.761393 4.761728 5.526687 5.848631 6.415018 23 H 3.985726 3.986645 4.753797 5.376801 5.449621 16 17 18 19 20 16 C 0.000000 17 H 1.097369 0.000000 18 H 1.093985 1.759975 0.000000 19 O 3.793040 4.044303 4.637928 0.000000 20 O 4.236161 4.657834 5.182653 2.285971 0.000000 21 C 4.526900 4.957363 5.382289 1.413180 1.413156 22 H 5.526716 5.848430 6.415202 2.049802 2.049727 23 H 4.754036 5.376918 5.450138 2.073311 2.073331 21 22 23 21 C 0.000000 22 H 1.096663 0.000000 23 H 1.099683 1.798692 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 -0.636832 0.669798 1.480243 2 6 0 -0.731125 1.294457 0.107205 3 6 0 -0.730846 -1.294404 0.108044 4 6 0 -0.636652 -0.668833 1.480676 5 1 0 -0.575138 1.278631 2.378361 6 1 0 -0.574848 -1.277073 2.379190 7 6 0 0.441592 0.776361 -0.762327 8 1 0 0.350044 1.186665 -1.775448 9 6 0 0.441630 -0.776625 -0.762012 10 1 0 0.349731 -1.187372 -1.774917 11 1 0 -0.711781 -2.387464 0.142926 12 1 0 -0.712300 2.387543 0.141394 13 6 0 -2.033288 -0.778458 -0.572945 14 1 0 -2.091498 -1.168953 -1.596828 15 1 0 -2.901260 -1.169828 -0.034190 16 6 0 -2.033374 0.777793 -0.573596 17 1 0 -2.091364 1.167420 -1.597825 18 1 0 -2.901534 1.169534 -0.035413 19 8 0 1.730162 1.142990 -0.274298 20 8 0 1.730425 -1.142981 -0.274424 21 6 0 2.342198 0.000030 0.287956 22 1 0 3.405928 0.000114 0.021219 23 1 0 2.229503 -0.000010 1.381849 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0401178 1.1612086 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 674.8121969443 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: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-19-endo-631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000076 0.000684 0.000009 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) = -500.585701064 A.U. after 10 cycles NFock= 10 Conv=0.55D-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 -0.000129284 -0.000142293 -0.000073714 2 6 0.000091033 -0.000000666 0.000341606 3 6 0.000090895 0.000002794 0.000341788 4 6 -0.000129760 0.000143026 -0.000075447 5 1 0.000004039 0.000024441 -0.000075861 6 1 0.000001858 -0.000024670 -0.000075946 7 6 -0.000251267 -0.000271069 -0.000236821 8 1 -0.000013713 -0.000036082 -0.000065263 9 6 -0.000244310 0.000270882 -0.000245830 10 1 -0.000014633 0.000033106 -0.000067788 11 1 0.000005180 0.000090010 -0.000028304 12 1 0.000004708 -0.000090325 -0.000029337 13 6 -0.000248421 -0.000137337 -0.000056276 14 1 0.000037567 0.000046985 -0.000024368 15 1 0.000019178 0.000070239 0.000042946 16 6 -0.000249625 0.000136574 -0.000060879 17 1 0.000039079 -0.000045886 -0.000023791 18 1 0.000017762 -0.000069983 0.000045418 19 8 0.000518204 -0.000188716 0.000152282 20 8 0.000525426 0.000195479 0.000162601 21 6 -0.000245466 -0.000004079 0.000263805 22 1 0.000061372 -0.000002772 -0.000268606 23 1 0.000110176 0.000000341 0.000057787 ------------------------------------------------------------------- Cartesian Forces: Max 0.000525426 RMS 0.000163503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000386039 RMS 0.000087898 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= -3.05D-05 DEPred=-3.08D-05 R= 9.89D-01 TightC=F SS= 1.41D+00 RLast= 4.16D-02 DXNew= 8.4853D-01 1.2472D-01 Trust test= 9.89D-01 RLast= 4.16D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00366 0.00626 0.01052 0.01166 0.01621 Eigenvalues --- 0.01840 0.01966 0.03038 0.03160 0.03711 Eigenvalues --- 0.04257 0.04479 0.04608 0.04832 0.04887 Eigenvalues --- 0.04944 0.05006 0.05551 0.06534 0.06857 Eigenvalues --- 0.07470 0.07565 0.07737 0.07813 0.08225 Eigenvalues --- 0.08376 0.08838 0.09665 0.10132 0.10205 Eigenvalues --- 0.11745 0.12148 0.12401 0.15069 0.16000 Eigenvalues --- 0.16866 0.18519 0.21724 0.23587 0.24232 Eigenvalues --- 0.25350 0.25540 0.27289 0.28078 0.28753 Eigenvalues --- 0.29839 0.32495 0.32907 0.33026 0.33094 Eigenvalues --- 0.33194 0.33198 0.33349 0.33382 0.33754 Eigenvalues --- 0.33923 0.34905 0.35907 0.36215 0.36244 Eigenvalues --- 0.37210 0.39081 0.51344 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.97292820D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.98352 0.03575 -0.01927 Iteration 1 RMS(Cart)= 0.00124854 RMS(Int)= 0.00000211 Iteration 2 RMS(Cart)= 0.00000252 RMS(Int)= 0.00000078 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85613 -0.00012 -0.00001 -0.00064 -0.00064 2.85548 R2 2.52965 0.00013 0.00007 0.00019 0.00026 2.52991 R3 2.05372 -0.00008 0.00004 -0.00030 -0.00026 2.05347 R4 2.92741 -0.00010 -0.00007 0.00026 0.00019 2.92760 R5 2.06695 0.00009 -0.00003 0.00035 0.00032 2.06727 R6 2.94354 -0.00011 -0.00003 -0.00025 -0.00028 2.94325 R7 2.85613 -0.00012 -0.00001 -0.00064 -0.00065 2.85549 R8 2.92742 -0.00011 -0.00007 0.00025 0.00018 2.92761 R9 2.06695 0.00009 -0.00003 0.00035 0.00032 2.06727 R10 2.94355 -0.00011 -0.00003 -0.00025 -0.00028 2.94327 R11 2.05373 -0.00008 0.00004 -0.00030 -0.00026 2.05347 R12 2.07280 0.00007 -0.00001 0.00036 0.00035 2.07316 R13 2.93472 0.00026 0.00000 0.00178 0.00178 2.93650 R14 2.69444 -0.00039 -0.00025 -0.00113 -0.00138 2.69306 R15 2.07279 0.00007 -0.00001 0.00037 0.00036 2.07315 R16 2.69440 -0.00038 -0.00025 -0.00111 -0.00137 2.69304 R17 2.07372 0.00004 -0.00003 0.00015 0.00012 2.07384 R18 2.06733 0.00006 -0.00007 0.00031 0.00024 2.06757 R19 2.94089 0.00007 0.00011 -0.00034 -0.00023 2.94065 R20 2.07373 0.00004 -0.00003 0.00014 0.00012 2.07385 R21 2.06733 0.00006 -0.00007 0.00032 0.00024 2.06757 R22 2.67052 0.00021 -0.00027 0.00041 0.00014 2.67067 R23 2.67048 0.00021 -0.00026 0.00043 0.00017 2.67064 R24 2.07239 0.00001 0.00005 0.00024 0.00029 2.07269 R25 2.07810 0.00007 0.00009 0.00041 0.00051 2.07861 A1 1.99720 0.00003 0.00003 0.00019 0.00022 1.99743 A2 2.12087 -0.00004 0.00017 0.00003 0.00020 2.12108 A3 2.16511 0.00001 -0.00020 -0.00023 -0.00043 2.16468 A4 1.90124 -0.00006 -0.00003 -0.00080 -0.00083 1.90042 A5 1.96445 0.00001 0.00006 0.00027 0.00033 1.96478 A6 1.88823 0.00005 0.00005 0.00068 0.00074 1.88896 A7 1.91638 0.00001 0.00004 -0.00010 -0.00006 1.91632 A8 1.85108 -0.00005 -0.00014 -0.00007 -0.00021 1.85088 A9 1.93857 0.00003 0.00000 -0.00001 -0.00001 1.93855 A10 1.90135 -0.00006 -0.00003 -0.00083 -0.00086 1.90048 A11 1.96446 0.00001 0.00006 0.00026 0.00033 1.96479 A12 1.88816 0.00005 0.00005 0.00071 0.00076 1.88892 A13 1.91637 0.00002 0.00004 -0.00009 -0.00005 1.91632 A14 1.85105 -0.00005 -0.00014 -0.00006 -0.00020 1.85085 A15 1.93856 0.00003 0.00000 -0.00002 -0.00002 1.93854 A16 1.99720 0.00003 0.00003 0.00019 0.00022 1.99742 A17 2.16511 0.00001 -0.00020 -0.00023 -0.00043 2.16469 A18 2.12087 -0.00004 0.00017 0.00004 0.00021 2.12108 A19 1.90727 0.00009 -0.00013 0.00090 0.00077 1.90804 A20 1.91171 0.00000 0.00005 -0.00024 -0.00019 1.91153 A21 1.98890 -0.00023 -0.00005 -0.00199 -0.00204 1.98686 A22 1.95439 -0.00002 -0.00012 0.00062 0.00050 1.95489 A23 1.87065 0.00007 0.00028 0.00063 0.00091 1.87156 A24 1.83076 0.00008 -0.00003 0.00006 0.00003 1.83078 A25 1.91169 0.00000 0.00005 -0.00023 -0.00018 1.91151 A26 1.90718 0.00009 -0.00013 0.00094 0.00081 1.90798 A27 1.98907 -0.00024 -0.00005 -0.00205 -0.00210 1.98697 A28 1.95442 -0.00002 -0.00012 0.00061 0.00049 1.95491 A29 1.83075 0.00008 -0.00003 0.00005 0.00002 1.83077 A30 1.87057 0.00008 0.00028 0.00066 0.00094 1.87152 A31 1.91176 0.00000 -0.00008 0.00022 0.00015 1.91191 A32 1.90668 -0.00006 -0.00010 -0.00029 -0.00039 1.90630 A33 1.90865 0.00003 0.00002 0.00021 0.00024 1.90889 A34 1.86513 -0.00001 0.00010 -0.00027 -0.00017 1.86496 A35 1.93420 0.00003 -0.00001 0.00021 0.00020 1.93440 A36 1.93682 0.00000 0.00005 -0.00010 -0.00005 1.93678 A37 1.90865 0.00003 0.00002 0.00021 0.00023 1.90889 A38 1.91171 0.00000 -0.00008 0.00025 0.00017 1.91188 A39 1.90675 -0.00006 -0.00009 -0.00031 -0.00040 1.90634 A40 1.93419 0.00003 -0.00001 0.00021 0.00021 1.93440 A41 1.93684 0.00000 0.00005 -0.00011 -0.00006 1.93678 A42 1.86511 -0.00001 0.00010 -0.00026 -0.00016 1.86495 A43 1.89612 -0.00012 -0.00004 0.00092 0.00088 1.89699 A44 1.89608 -0.00012 -0.00004 0.00093 0.00089 1.89697 A45 1.88425 0.00009 0.00009 0.00052 0.00061 1.88486 A46 1.89996 -0.00009 0.00014 -0.00088 -0.00074 1.89922 A47 1.92988 -0.00005 0.00009 -0.00012 -0.00003 1.92985 A48 1.89988 -0.00009 0.00014 -0.00085 -0.00071 1.89917 A49 1.92994 -0.00005 0.00010 -0.00014 -0.00004 1.92990 A50 1.91915 0.00019 -0.00054 0.00141 0.00088 1.92002 D1 -0.99550 -0.00003 0.00006 -0.00078 -0.00072 -0.99622 D2 -3.12519 -0.00001 -0.00001 -0.00027 -0.00028 -3.12547 D3 1.00933 -0.00010 -0.00009 -0.00092 -0.00101 1.00832 D4 2.14595 0.00000 0.00007 -0.00074 -0.00067 2.14528 D5 0.01626 0.00002 0.00000 -0.00023 -0.00023 0.01603 D6 -2.13240 -0.00006 -0.00008 -0.00088 -0.00096 -2.13336 D7 -0.00005 0.00000 0.00000 0.00001 0.00001 -0.00004 D8 3.14151 0.00004 0.00001 0.00001 0.00002 3.14153 D9 -3.14150 -0.00004 -0.00001 -0.00003 -0.00004 -3.14154 D10 0.00006 0.00000 0.00001 -0.00003 -0.00003 0.00003 D11 3.09220 0.00004 -0.00026 0.00161 0.00135 3.09356 D12 0.94527 0.00001 -0.00005 0.00041 0.00036 0.94563 D13 -1.09910 0.00005 -0.00002 0.00174 0.00172 -1.09737 D14 -1.03244 0.00003 -0.00017 0.00135 0.00118 -1.03126 D15 3.10381 0.00000 0.00003 0.00015 0.00018 3.10399 D16 1.05945 0.00004 0.00006 0.00148 0.00155 1.06099 D17 1.06344 0.00004 -0.00023 0.00124 0.00101 1.06445 D18 -1.08349 0.00001 -0.00003 0.00004 0.00001 -1.08348 D19 -3.12786 0.00005 0.00001 0.00137 0.00138 -3.12648 D20 -0.95580 0.00009 0.00009 0.00079 0.00088 -0.95493 D21 -3.07860 0.00003 0.00013 0.00024 0.00037 -3.07823 D22 1.16714 0.00008 0.00011 0.00059 0.00070 1.16783 D23 1.08173 0.00002 0.00001 0.00016 0.00017 1.08190 D24 -1.04107 -0.00004 0.00005 -0.00039 -0.00034 -1.04141 D25 -3.07852 0.00000 0.00003 -0.00004 -0.00001 -3.07853 D26 -3.12009 0.00002 -0.00003 -0.00001 -0.00004 -3.12012 D27 1.04030 -0.00004 0.00001 -0.00056 -0.00055 1.03976 D28 -0.99715 0.00000 -0.00001 -0.00021 -0.00022 -0.99737 D29 0.99549 0.00003 -0.00006 0.00080 0.00074 0.99622 D30 -2.14607 0.00000 -0.00007 0.00080 0.00073 -2.14535 D31 3.12525 0.00002 0.00001 0.00027 0.00028 3.12553 D32 -0.01631 -0.00002 0.00000 0.00027 0.00027 -0.01604 D33 -1.00932 0.00010 0.00009 0.00092 0.00102 -1.00830 D34 2.13231 0.00006 0.00008 0.00093 0.00101 2.13331 D35 -0.94489 -0.00001 0.00005 -0.00054 -0.00049 -0.94538 D36 -3.09179 -0.00004 0.00025 -0.00175 -0.00150 -3.09329 D37 1.09956 -0.00005 0.00001 -0.00191 -0.00190 1.09767 D38 -3.10351 0.00001 -0.00004 -0.00026 -0.00030 -3.10381 D39 1.03278 -0.00003 0.00017 -0.00147 -0.00131 1.03147 D40 -1.05906 -0.00004 -0.00007 -0.00163 -0.00170 -1.06076 D41 1.08382 -0.00001 0.00002 -0.00015 -0.00013 1.08369 D42 -1.06307 -0.00004 0.00023 -0.00137 -0.00114 -1.06421 D43 3.12828 -0.00005 -0.00001 -0.00153 -0.00154 3.12674 D44 3.07891 -0.00003 -0.00013 -0.00035 -0.00048 3.07843 D45 -1.16680 -0.00008 -0.00011 -0.00071 -0.00082 -1.16763 D46 0.95608 -0.00009 -0.00009 -0.00089 -0.00098 0.95510 D47 1.04131 0.00004 -0.00005 0.00030 0.00025 1.04156 D48 3.07878 0.00000 -0.00003 -0.00006 -0.00009 3.07869 D49 -1.08153 -0.00002 -0.00001 -0.00024 -0.00025 -1.08177 D50 -1.04002 0.00004 -0.00001 0.00045 0.00044 -1.03959 D51 0.99745 0.00000 0.00001 0.00009 0.00010 0.99754 D52 3.12033 -0.00002 0.00003 -0.00008 -0.00006 3.12027 D53 -0.00026 0.00000 0.00000 0.00009 0.00009 -0.00017 D54 2.11839 0.00010 -0.00021 0.00152 0.00131 2.11970 D55 -2.14187 0.00023 0.00005 0.00263 0.00268 -2.13920 D56 -2.11902 -0.00010 0.00022 -0.00130 -0.00108 -2.12011 D57 -0.00037 0.00000 0.00000 0.00013 0.00013 -0.00024 D58 2.02255 0.00013 0.00026 0.00124 0.00150 2.02405 D59 2.14116 -0.00023 -0.00005 -0.00238 -0.00243 2.13874 D60 -2.02337 -0.00013 -0.00026 -0.00095 -0.00121 -2.02458 D61 -0.00045 0.00000 0.00000 0.00016 0.00016 -0.00029 D62 1.85796 -0.00004 -0.00003 0.00175 0.00172 1.85969 D63 -2.31282 -0.00002 -0.00003 0.00208 0.00205 -2.31076 D64 -0.23270 0.00004 -0.00004 0.00312 0.00308 -0.22962 D65 -1.85728 0.00004 0.00003 -0.00199 -0.00196 -1.85924 D66 0.23344 -0.00004 0.00004 -0.00339 -0.00334 0.23010 D67 2.31356 0.00001 0.00002 -0.00234 -0.00232 2.31124 D68 -0.00019 0.00000 0.00000 0.00007 0.00007 -0.00012 D69 2.10899 0.00004 -0.00008 0.00065 0.00057 2.10955 D70 -2.10487 0.00005 0.00007 0.00039 0.00046 -2.10441 D71 -2.10943 -0.00004 0.00008 -0.00048 -0.00040 -2.10983 D72 -0.00026 0.00000 0.00000 0.00010 0.00010 -0.00016 D73 2.06907 0.00001 0.00015 -0.00016 -0.00001 2.06906 D74 2.10440 -0.00005 -0.00007 -0.00022 -0.00029 2.10411 D75 -2.06961 0.00000 -0.00015 0.00036 0.00021 -2.06940 D76 -0.00028 0.00000 0.00000 0.00010 0.00010 -0.00018 D77 0.38916 -0.00005 0.00011 -0.00543 -0.00532 0.38384 D78 2.44895 -0.00015 0.00039 -0.00663 -0.00623 2.44271 D79 -1.72418 -0.00001 -0.00013 -0.00552 -0.00564 -1.72982 D80 -0.38947 0.00005 -0.00010 0.00554 0.00543 -0.38404 D81 -2.44931 0.00016 -0.00039 0.00676 0.00636 -2.44294 D82 1.72383 0.00001 0.00013 0.00564 0.00576 1.72959 Item Value Threshold Converged? Maximum Force 0.000386 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.005962 0.001800 NO RMS Displacement 0.001249 0.001200 NO Predicted change in Energy=-4.974399D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.641429 1.685477 -0.026305 2 6 0 0.746453 1.061375 -1.398441 3 6 0 0.746028 3.650706 -1.396247 4 6 0 0.641182 3.024245 -0.025171 5 1 0 0.572776 1.076631 0.871134 6 1 0 0.572333 3.631547 0.873298 7 6 0 -0.420544 1.579632 -2.275715 8 1 0 -0.323295 1.169332 -3.288510 9 6 0 -0.420714 3.133563 -2.274522 10 1 0 -0.323317 3.545457 -3.286651 11 1 0 0.726932 4.743925 -1.361026 12 1 0 0.727700 -0.031907 -1.365063 13 6 0 2.052658 3.134882 -2.068920 14 1 0 2.117947 3.526115 -3.092163 15 1 0 2.917017 3.526043 -1.523980 16 6 0 2.052860 1.578755 -2.070331 17 1 0 2.118089 1.189401 -3.094297 18 1 0 2.917416 1.186826 -1.526255 19 8 0 -1.710480 1.212772 -1.793633 20 8 0 -1.710864 3.499382 -1.792254 21 6 0 -2.327692 2.355645 -1.236695 22 1 0 -3.388667 2.355666 -1.514804 23 1 0 -2.225690 2.354976 -0.141483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511057 0.000000 3 C 2.397876 2.589332 0.000000 4 C 1.338769 2.397877 1.511058 0.000000 5 H 1.086647 2.276262 3.434661 2.145051 0.000000 6 H 2.145053 3.434662 2.276263 1.086648 2.554917 7 C 2.489747 1.549221 2.534502 2.877346 3.338017 8 H 3.440797 2.174483 3.298685 3.875603 4.256075 9 C 2.877427 2.534514 1.549222 2.489810 3.887562 10 H 3.875580 3.298547 2.174443 3.440810 4.917851 11 H 3.338098 3.682792 1.093953 2.179257 4.295969 12 H 2.179249 1.093952 3.682791 3.338093 2.500687 13 C 2.874825 2.540697 1.557512 2.486245 3.882056 14 H 3.868791 3.290081 2.184906 3.440806 4.908691 15 H 3.287707 3.286594 2.178314 2.770858 4.151103 16 C 2.486277 1.557503 2.540704 2.874884 3.330915 17 H 3.440812 2.184880 3.289976 3.868777 4.257388 18 H 2.771033 2.178337 3.286721 3.287949 3.355139 19 O 2.979661 2.493114 3.483657 3.455315 3.511805 20 O 3.455736 3.483874 2.493198 2.980009 4.263610 21 C 3.275646 3.339412 3.339221 3.275520 3.806775 22 H 4.348156 4.334507 4.334384 4.348067 4.798089 23 H 2.946501 3.476634 3.476270 2.946252 3.238976 6 7 8 9 10 6 H 0.000000 7 C 3.887473 0.000000 8 H 4.917855 1.097067 0.000000 9 C 3.338099 1.553931 2.212660 0.000000 10 H 4.256146 2.212671 2.376126 1.097064 0.000000 11 H 2.500698 3.487994 4.194745 2.178263 2.499475 12 H 4.295963 2.178259 2.499443 3.488004 4.194601 13 C 3.330869 2.928873 3.316013 2.481903 2.701240 14 H 4.257338 3.301412 3.398918 2.695818 2.449076 15 H 3.354940 3.936107 4.378045 3.443517 3.688788 16 C 3.882122 2.481917 2.701426 2.928770 3.315655 17 H 4.908691 2.695740 2.449179 3.301109 3.398303 18 H 4.151378 3.443540 3.688910 3.936090 4.377726 19 O 4.263124 1.425105 2.039810 2.363088 3.097538 20 O 3.512211 2.363070 3.097299 1.425093 2.039762 21 C 3.806592 2.306290 3.104012 2.306253 3.104109 22 H 4.797960 3.160849 3.734960 3.160860 3.735159 23 H 3.238571 2.900802 3.863759 2.900687 3.863722 11 12 13 14 15 11 H 0.000000 12 H 4.775834 0.000000 13 C 2.201745 3.504209 0.000000 14 H 2.532749 4.192277 1.097430 0.000000 15 H 2.511228 4.180595 1.094113 1.760032 0.000000 16 C 3.504212 2.201746 1.556127 2.200133 2.199363 17 H 4.192157 2.532790 2.200131 2.336715 2.926445 18 H 4.180727 2.511205 2.199366 2.926344 2.339218 19 O 4.312443 2.770852 4.234560 4.657745 5.180508 20 O 2.770865 4.312666 3.791240 4.043547 4.635727 21 C 3.879441 3.879731 4.526287 4.957466 5.381389 22 H 4.760838 4.761030 5.524693 5.846436 6.413386 23 H 3.989027 3.989595 4.756840 5.380080 5.452534 16 17 18 19 20 16 C 0.000000 17 H 1.097432 0.000000 18 H 1.094113 1.760024 0.000000 19 O 3.791205 4.043539 4.635686 0.000000 20 O 4.234590 4.657489 5.180699 2.286610 0.000000 21 C 4.526340 4.957396 5.381556 1.413255 1.413244 22 H 5.524710 5.846309 6.413502 2.049455 2.049412 23 H 4.756991 5.380156 5.452862 2.073565 2.073586 21 22 23 21 C 0.000000 22 H 1.096819 0.000000 23 H 1.099952 1.799591 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 -0.633770 0.669695 1.479974 2 6 0 -0.730996 1.294682 0.107665 3 6 0 -0.730813 -1.294650 0.108208 4 6 0 -0.633648 -0.669074 1.480253 5 1 0 -0.570125 1.277961 2.378174 6 1 0 -0.569922 -1.276956 2.378709 7 6 0 0.440886 0.776876 -0.763342 8 1 0 0.349389 1.187832 -1.776407 9 6 0 0.440911 -0.777055 -0.763140 10 1 0 0.349188 -1.188294 -1.776066 11 1 0 -0.712014 -2.387893 0.142837 12 1 0 -0.712334 2.387941 0.141847 13 6 0 -2.033582 -0.778276 -0.571495 14 1 0 -2.093132 -1.168850 -1.595340 15 1 0 -2.901036 -1.169705 -0.031690 16 6 0 -2.033637 0.777852 -0.571914 17 1 0 -2.093054 1.167865 -1.595982 18 1 0 -2.901214 1.169514 -0.032474 19 8 0 1.728114 1.143309 -0.273757 20 8 0 1.728287 -1.143301 -0.273836 21 6 0 2.342073 0.000023 0.285924 22 1 0 3.404600 0.000081 0.013805 23 1 0 2.233894 0.000003 1.380544 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0400989 1.1622040 1.0594391 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 674.9023231869 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: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-19-endo-631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000047 -0.000431 0.000009 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) = -500.585707289 A.U. after 8 cycles NFock= 8 Conv=0.49D-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 -0.000023991 0.000093816 0.000004211 2 6 0.000075398 -0.000024721 0.000001063 3 6 0.000077861 0.000026114 0.000000592 4 6 -0.000023745 -0.000093671 0.000003010 5 1 -0.000011353 -0.000043924 -0.000011684 6 1 -0.000012344 0.000043838 -0.000011681 7 6 0.000021357 0.000048925 -0.000164343 8 1 -0.000001379 0.000041387 0.000022542 9 6 0.000023908 -0.000051092 -0.000169096 10 1 -0.000002117 -0.000043155 0.000021119 11 1 -0.000004789 -0.000022109 -0.000016989 12 1 -0.000004115 0.000021929 -0.000017391 13 6 -0.000059778 -0.000033550 0.000041093 14 1 0.000009737 0.000025526 0.000013833 15 1 -0.000005869 0.000022808 -0.000016948 16 6 -0.000058227 0.000034234 0.000038194 17 1 0.000010348 -0.000025044 0.000014114 18 1 -0.000007079 -0.000022981 -0.000015430 19 8 0.000126192 -0.000127034 0.000142122 20 8 0.000129335 0.000131216 0.000149876 21 6 -0.000413394 -0.000002239 0.000183361 22 1 0.000080955 -0.000001319 -0.000077737 23 1 0.000073089 0.000001049 -0.000133830 ------------------------------------------------------------------- Cartesian Forces: Max 0.000413394 RMS 0.000082439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000133267 RMS 0.000032226 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= -6.23D-06 DEPred=-4.97D-06 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 1.80D-02 DXNew= 8.4853D-01 5.4129D-02 Trust test= 1.25D+00 RLast= 1.80D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00365 0.00626 0.00729 0.01165 0.01622 Eigenvalues --- 0.01840 0.01963 0.02958 0.03160 0.03710 Eigenvalues --- 0.04255 0.04476 0.04616 0.04852 0.04891 Eigenvalues --- 0.04943 0.05016 0.05471 0.06535 0.06677 Eigenvalues --- 0.07458 0.07566 0.07740 0.07887 0.08383 Eigenvalues --- 0.08480 0.08780 0.09214 0.10140 0.10350 Eigenvalues --- 0.11747 0.12151 0.12552 0.15297 0.16000 Eigenvalues --- 0.16853 0.18524 0.21821 0.23908 0.24229 Eigenvalues --- 0.25540 0.25942 0.27256 0.28079 0.28829 Eigenvalues --- 0.30001 0.32703 0.32907 0.33026 0.33090 Eigenvalues --- 0.33196 0.33203 0.33363 0.33383 0.33866 Eigenvalues --- 0.34499 0.35550 0.35918 0.36215 0.37110 Eigenvalues --- 0.39091 0.39396 0.52145 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-5.29936159D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.39373 -0.35398 -0.06283 0.02308 Iteration 1 RMS(Cart)= 0.00120025 RMS(Int)= 0.00000250 Iteration 2 RMS(Cart)= 0.00000257 RMS(Int)= 0.00000161 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000161 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85548 0.00000 -0.00028 0.00008 -0.00020 2.85528 R2 2.52991 -0.00004 0.00003 0.00002 0.00005 2.52996 R3 2.05347 0.00002 -0.00016 0.00012 -0.00005 2.05342 R4 2.92760 -0.00001 0.00022 -0.00003 0.00019 2.92780 R5 2.06727 -0.00002 0.00018 -0.00012 0.00006 2.06733 R6 2.94325 -0.00006 -0.00004 -0.00031 -0.00035 2.94291 R7 2.85549 0.00000 -0.00028 0.00008 -0.00020 2.85528 R8 2.92761 -0.00001 0.00022 -0.00003 0.00019 2.92780 R9 2.06727 -0.00002 0.00018 -0.00012 0.00006 2.06733 R10 2.94327 -0.00006 -0.00004 -0.00031 -0.00035 2.94292 R11 2.05347 0.00002 -0.00016 0.00012 -0.00005 2.05342 R12 2.07316 -0.00004 0.00018 -0.00015 0.00003 2.07318 R13 2.93650 -0.00006 0.00076 -0.00055 0.00021 2.93671 R14 2.69306 0.00005 -0.00031 0.00003 -0.00028 2.69278 R15 2.07315 -0.00004 0.00018 -0.00015 0.00003 2.07318 R16 2.69304 0.00006 -0.00030 0.00003 -0.00027 2.69277 R17 2.07384 0.00000 0.00008 -0.00005 0.00003 2.07387 R18 2.06757 -0.00001 0.00020 -0.00012 0.00008 2.06765 R19 2.94065 0.00001 -0.00024 0.00005 -0.00020 2.94046 R20 2.07385 0.00000 0.00008 -0.00005 0.00003 2.07388 R21 2.06757 -0.00001 0.00020 -0.00012 0.00008 2.06765 R22 2.67067 0.00013 0.00034 0.00008 0.00042 2.67109 R23 2.67064 0.00013 0.00035 0.00009 0.00044 2.67108 R24 2.07269 -0.00006 0.00010 -0.00013 -0.00003 2.07266 R25 2.07861 -0.00013 0.00014 -0.00038 -0.00024 2.07837 A1 1.99743 0.00000 0.00006 -0.00005 0.00000 1.99743 A2 2.12108 -0.00004 -0.00007 -0.00010 -0.00017 2.12091 A3 2.16468 0.00004 0.00001 0.00015 0.00016 2.16485 A4 1.90042 -0.00003 -0.00028 -0.00030 -0.00059 1.89983 A5 1.96478 0.00001 0.00005 0.00014 0.00020 1.96498 A6 1.88896 0.00001 0.00022 0.00014 0.00036 1.88933 A7 1.91632 0.00000 -0.00008 -0.00012 -0.00020 1.91612 A8 1.85088 0.00002 0.00010 0.00016 0.00026 1.85114 A9 1.93855 0.00000 -0.00001 -0.00003 -0.00004 1.93851 A10 1.90048 -0.00003 -0.00030 -0.00033 -0.00062 1.89986 A11 1.96479 0.00001 0.00005 0.00014 0.00019 1.96498 A12 1.88892 0.00001 0.00023 0.00016 0.00038 1.88931 A13 1.91632 0.00000 -0.00007 -0.00012 -0.00019 1.91613 A14 1.85085 0.00002 0.00010 0.00017 0.00027 1.85112 A15 1.93854 0.00000 -0.00001 -0.00002 -0.00003 1.93851 A16 1.99742 0.00000 0.00006 -0.00005 0.00001 1.99743 A17 2.16469 0.00004 0.00001 0.00015 0.00016 2.16485 A18 2.12108 -0.00004 -0.00007 -0.00010 -0.00017 2.12091 A19 1.90804 0.00003 0.00045 0.00002 0.00048 1.90851 A20 1.91153 0.00000 -0.00015 0.00007 -0.00008 1.91144 A21 1.98686 -0.00006 -0.00068 -0.00045 -0.00113 1.98573 A22 1.95489 -0.00002 0.00031 -0.00038 -0.00007 1.95482 A23 1.87156 0.00002 0.00002 0.00058 0.00060 1.87216 A24 1.83078 0.00003 0.00002 0.00016 0.00018 1.83096 A25 1.91151 0.00000 -0.00015 0.00007 -0.00007 1.91144 A26 1.90798 0.00003 0.00047 0.00004 0.00051 1.90849 A27 1.98697 -0.00007 -0.00070 -0.00049 -0.00119 1.98578 A28 1.95491 -0.00002 0.00031 -0.00039 -0.00008 1.95483 A29 1.83077 0.00003 0.00003 0.00016 0.00018 1.83095 A30 1.87152 0.00003 0.00003 0.00059 0.00063 1.87214 A31 1.91191 -0.00001 0.00015 -0.00026 -0.00011 1.91180 A32 1.90630 -0.00001 0.00000 -0.00007 -0.00007 1.90622 A33 1.90889 0.00000 0.00007 0.00000 0.00006 1.90895 A34 1.86496 -0.00001 -0.00017 -0.00012 -0.00028 1.86468 A35 1.93440 0.00001 0.00007 0.00017 0.00023 1.93463 A36 1.93678 0.00002 -0.00012 0.00028 0.00016 1.93693 A37 1.90889 0.00000 0.00006 0.00000 0.00006 1.90895 A38 1.91188 -0.00001 0.00016 -0.00025 -0.00009 1.91179 A39 1.90634 -0.00001 -0.00001 -0.00009 -0.00010 1.90624 A40 1.93440 0.00001 0.00007 0.00017 0.00023 1.93463 A41 1.93678 0.00002 -0.00013 0.00028 0.00015 1.93693 A42 1.86495 -0.00001 -0.00016 -0.00011 -0.00027 1.86468 A43 1.89699 0.00001 0.00048 0.00059 0.00106 1.89805 A44 1.89697 0.00001 0.00049 0.00059 0.00107 1.89804 A45 1.88486 -0.00005 0.00011 0.00010 0.00020 1.88506 A46 1.89922 0.00002 -0.00042 0.00047 0.00006 1.89928 A47 1.92985 -0.00004 -0.00011 -0.00060 -0.00070 1.92915 A48 1.89917 0.00002 -0.00041 0.00049 0.00009 1.89926 A49 1.92990 -0.00004 -0.00012 -0.00061 -0.00073 1.92917 A50 1.92002 0.00009 0.00091 0.00018 0.00109 1.92111 D1 -0.99622 -0.00002 -0.00037 -0.00019 -0.00056 -0.99678 D2 -3.12547 0.00000 -0.00011 0.00008 -0.00003 -3.12550 D3 1.00832 -0.00001 -0.00029 -0.00008 -0.00037 1.00795 D4 2.14528 -0.00002 -0.00039 -0.00073 -0.00112 2.14416 D5 0.01603 0.00000 -0.00013 -0.00046 -0.00058 0.01545 D6 -2.13336 0.00000 -0.00030 -0.00062 -0.00092 -2.13429 D7 -0.00004 0.00000 0.00001 0.00002 0.00003 -0.00001 D8 3.14153 0.00000 -0.00004 -0.00057 -0.00060 3.14093 D9 -3.14154 0.00000 0.00002 0.00057 0.00060 -3.14094 D10 0.00003 0.00000 -0.00002 -0.00001 -0.00003 0.00000 D11 3.09356 0.00001 0.00079 -0.00023 0.00057 3.09412 D12 0.94563 0.00002 0.00020 0.00019 0.00039 0.94602 D13 -1.09737 0.00002 0.00070 0.00023 0.00093 -1.09645 D14 -1.03126 0.00000 0.00062 -0.00033 0.00030 -1.03097 D15 3.10399 0.00001 0.00003 0.00009 0.00012 3.10411 D16 1.06099 0.00000 0.00053 0.00013 0.00066 1.06165 D17 1.06445 0.00000 0.00062 -0.00033 0.00029 1.06474 D18 -1.08348 0.00001 0.00003 0.00009 0.00012 -1.08336 D19 -3.12648 0.00001 0.00053 0.00013 0.00066 -3.12583 D20 -0.95493 0.00001 0.00024 0.00000 0.00024 -0.95468 D21 -3.07823 0.00000 0.00001 -0.00004 -0.00003 -3.07826 D22 1.16783 0.00002 0.00012 0.00029 0.00041 1.16824 D23 1.08190 -0.00001 0.00007 -0.00019 -0.00012 1.08178 D24 -1.04141 -0.00002 -0.00016 -0.00024 -0.00040 -1.04180 D25 -3.07853 0.00000 -0.00005 0.00009 0.00004 -3.07849 D26 -3.12012 -0.00001 0.00003 -0.00026 -0.00023 -3.12035 D27 1.03976 -0.00002 -0.00020 -0.00030 -0.00050 1.03926 D28 -0.99737 0.00001 -0.00009 0.00003 -0.00006 -0.99743 D29 0.99622 0.00002 0.00038 0.00018 0.00055 0.99678 D30 -2.14535 0.00002 0.00042 0.00075 0.00116 -2.14418 D31 3.12553 0.00000 0.00011 -0.00011 -0.00001 3.12553 D32 -0.01604 0.00000 0.00015 0.00046 0.00060 -0.01543 D33 -1.00830 0.00001 0.00029 0.00006 0.00035 -1.00795 D34 2.13331 0.00001 0.00033 0.00063 0.00096 2.13428 D35 -0.94538 -0.00002 -0.00025 -0.00027 -0.00053 -0.94591 D36 -3.09329 -0.00001 -0.00085 0.00014 -0.00071 -3.09400 D37 1.09767 -0.00002 -0.00076 -0.00033 -0.00109 1.09658 D38 -3.10381 0.00000 -0.00007 -0.00015 -0.00023 -3.10403 D39 1.03147 0.00000 -0.00067 0.00025 -0.00041 1.03106 D40 -1.06076 0.00000 -0.00058 -0.00021 -0.00079 -1.06155 D41 1.08369 -0.00001 -0.00008 -0.00016 -0.00024 1.08345 D42 -1.06421 0.00000 -0.00067 0.00025 -0.00043 -1.06464 D43 3.12674 -0.00001 -0.00059 -0.00021 -0.00080 3.12594 D44 3.07843 0.00000 -0.00006 -0.00002 -0.00008 3.07834 D45 -1.16763 -0.00002 -0.00017 -0.00035 -0.00053 -1.16815 D46 0.95510 -0.00001 -0.00028 -0.00006 -0.00034 0.95475 D47 1.04156 0.00002 0.00012 0.00019 0.00031 1.04187 D48 3.07869 0.00000 0.00001 -0.00014 -0.00013 3.07855 D49 -1.08177 0.00001 -0.00010 0.00015 0.00005 -1.08172 D50 -1.03959 0.00002 0.00015 0.00025 0.00040 -1.03919 D51 0.99754 -0.00001 0.00004 -0.00008 -0.00005 0.99750 D52 3.12027 0.00001 -0.00007 0.00021 0.00014 3.12041 D53 -0.00017 0.00000 0.00004 0.00006 0.00009 -0.00008 D54 2.11970 0.00002 0.00074 -0.00010 0.00064 2.12033 D55 -2.13920 0.00006 0.00094 0.00051 0.00145 -2.13775 D56 -2.12011 -0.00002 -0.00065 0.00024 -0.00041 -2.12051 D57 -0.00024 0.00000 0.00005 0.00008 0.00013 -0.00010 D58 2.02405 0.00004 0.00026 0.00069 0.00094 2.02500 D59 2.13874 -0.00006 -0.00084 -0.00035 -0.00119 2.13755 D60 -2.02458 -0.00004 -0.00014 -0.00051 -0.00065 -2.02523 D61 -0.00029 0.00000 0.00007 0.00010 0.00016 -0.00013 D62 1.85969 0.00002 0.00087 0.00195 0.00282 1.86250 D63 -2.31076 0.00003 0.00103 0.00210 0.00313 -2.30764 D64 -0.22962 0.00003 0.00141 0.00201 0.00343 -0.22619 D65 -1.85924 -0.00002 -0.00096 -0.00210 -0.00306 -1.86231 D66 0.23010 -0.00003 -0.00152 -0.00217 -0.00370 0.22640 D67 2.31124 -0.00003 -0.00114 -0.00225 -0.00339 2.30784 D68 -0.00012 0.00000 0.00003 0.00004 0.00007 -0.00005 D69 2.10955 0.00000 0.00032 -0.00017 0.00015 2.10970 D70 -2.10441 0.00000 0.00008 -0.00002 0.00006 -2.10435 D71 -2.10983 0.00000 -0.00025 0.00026 0.00002 -2.10982 D72 -0.00016 0.00000 0.00004 0.00005 0.00009 -0.00006 D73 2.06906 0.00000 -0.00020 0.00020 0.00000 2.06907 D74 2.10411 0.00000 -0.00001 0.00012 0.00012 2.10423 D75 -2.06940 0.00000 0.00028 -0.00009 0.00020 -2.06920 D76 -0.00018 0.00000 0.00004 0.00006 0.00010 -0.00007 D77 0.38384 -0.00007 -0.00249 -0.00357 -0.00605 0.37778 D78 2.44271 -0.00007 -0.00313 -0.00267 -0.00581 2.43690 D79 -1.72982 0.00003 -0.00234 -0.00252 -0.00486 -1.73469 D80 -0.38404 0.00007 0.00253 0.00363 0.00617 -0.37787 D81 -2.44294 0.00007 0.00318 0.00275 0.00594 -2.43700 D82 1.72959 -0.00003 0.00240 0.00260 0.00499 1.73458 Item Value Threshold Converged? Maximum Force 0.000133 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.008161 0.001800 NO RMS Displacement 0.001200 0.001200 YES Predicted change in Energy=-1.488516D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.641741 1.685491 -0.026504 2 6 0 0.747141 1.061414 -1.398507 3 6 0 0.746774 3.650697 -1.396333 4 6 0 0.641542 3.024288 -0.025380 5 1 0 0.572296 1.076521 0.870760 6 1 0 0.571919 3.631730 0.872905 7 6 0 -0.420423 1.579608 -2.275245 8 1 0 -0.324197 1.169408 -3.288193 9 6 0 -0.420605 3.133650 -2.273995 10 1 0 -0.324371 3.545510 -3.286266 11 1 0 0.727720 4.743956 -1.361325 12 1 0 0.728384 -0.031907 -1.365331 13 6 0 2.053025 3.134812 -2.069261 14 1 0 2.118075 3.526246 -3.092461 15 1 0 2.917548 3.526168 -1.524637 16 6 0 2.053222 1.578789 -2.070606 17 1 0 2.118305 1.189145 -3.094487 18 1 0 2.917884 1.186710 -1.526722 19 8 0 -1.709292 1.212512 -1.790930 20 8 0 -1.709620 3.499655 -1.789256 21 6 0 -2.328829 2.355592 -1.236436 22 1 0 -3.388672 2.355658 -1.518764 23 1 0 -2.230008 2.354790 -0.141059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510952 0.000000 3 C 2.397811 2.589285 0.000000 4 C 1.338797 2.397812 1.510951 0.000000 5 H 1.086623 2.276043 3.434608 2.145147 0.000000 6 H 2.145147 3.434609 2.276043 1.086623 2.555210 7 C 2.489225 1.549323 2.534610 2.876936 3.337055 8 H 3.440639 2.174935 3.298926 3.875458 4.255492 9 C 2.876971 2.534615 1.549323 2.489254 3.886787 10 H 3.875448 3.298865 2.174917 3.440645 4.917396 11 H 3.338165 3.682781 1.093985 2.179320 4.296096 12 H 2.179317 1.093985 3.682781 3.338164 2.500616 13 C 2.874911 2.540517 1.557325 2.486352 3.882376 14 H 3.868854 3.290037 2.184675 3.440799 4.908941 15 H 3.288129 3.286578 2.178125 2.771256 4.151976 16 C 2.486366 1.557319 2.540523 2.874935 3.331223 17 H 3.440803 2.184664 3.289995 3.868849 4.257466 18 H 2.771330 2.178134 3.286632 3.288229 3.355868 19 O 2.977291 2.492165 3.483204 3.453421 3.508380 20 O 3.453604 3.483300 2.492202 2.977448 4.260798 21 C 3.276775 3.341071 3.340988 3.276723 3.806944 22 H 4.349735 4.335260 4.335208 4.349700 4.799509 23 H 2.950936 3.481007 3.480850 2.950832 3.242014 6 7 8 9 10 6 H 0.000000 7 C 3.886746 0.000000 8 H 4.917397 1.097081 0.000000 9 C 3.337089 1.554043 2.212723 0.000000 10 H 4.255523 2.212727 2.376103 1.097080 0.000000 11 H 2.500620 3.488062 4.194848 2.178233 2.499713 12 H 4.296094 2.178230 2.499696 3.488066 4.194782 13 C 3.331207 2.928999 3.316594 2.482088 2.702181 14 H 4.257446 3.301698 3.399660 2.696092 2.450198 15 H 3.355790 3.936313 4.378740 3.443672 3.689681 16 C 3.882407 2.482096 2.702264 2.928956 3.316439 17 H 4.908944 2.696064 2.450251 3.301571 3.399397 18 H 4.152094 3.443683 3.689738 3.936306 4.378601 19 O 4.260582 1.424957 2.040132 2.363226 3.097889 20 O 3.508556 2.363216 3.097783 1.424952 2.040112 21 C 3.806860 2.307225 3.104076 2.307211 3.104121 22 H 4.799450 3.159908 3.732168 3.159915 3.732259 23 H 3.241835 2.903490 3.865449 2.903442 3.865436 11 12 13 14 15 11 H 0.000000 12 H 4.775865 0.000000 13 C 2.201579 3.504041 0.000000 14 H 2.532338 4.192216 1.097447 0.000000 15 H 2.510981 4.180637 1.094155 1.759895 0.000000 16 C 3.504043 2.201579 1.556024 2.200224 2.199415 17 H 4.192167 2.532357 2.200221 2.337102 2.926584 18 H 4.180691 2.510974 2.199416 2.926544 2.339459 19 O 4.312155 2.769833 4.234115 4.657905 5.179919 20 O 2.769844 4.312251 3.790647 4.043550 4.634804 21 C 3.881027 3.881149 4.527850 4.958852 5.383101 22 H 4.761663 4.761739 5.524689 5.845601 6.413933 23 H 3.993159 3.993401 4.761383 5.384135 5.457449 16 17 18 19 20 16 C 0.000000 17 H 1.097448 0.000000 18 H 1.094155 1.759892 0.000000 19 O 3.790631 4.043551 4.634785 0.000000 20 O 4.234131 4.657799 5.180003 2.287144 0.000000 21 C 4.527873 4.958826 5.383173 1.413479 1.413475 22 H 5.524696 5.845550 6.413981 2.049677 2.049661 23 H 4.761448 5.384171 5.457588 2.073166 2.073180 21 22 23 21 C 0.000000 22 H 1.096803 0.000000 23 H 1.099826 1.800160 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.632590 0.669535 1.479849 2 6 0 -0.731249 1.294649 0.107816 3 6 0 -0.731169 -1.294636 0.108056 4 6 0 -0.632539 -0.669262 1.479972 5 1 0 -0.567444 1.277827 2.377894 6 1 0 -0.567350 -1.277383 2.378130 7 6 0 0.440510 0.776981 -0.763621 8 1 0 0.349255 1.187949 -1.776718 9 6 0 0.440520 -0.777062 -0.763531 10 1 0 0.349166 -1.188154 -1.776567 11 1 0 -0.712402 -2.387922 0.142339 12 1 0 -0.712537 2.387943 0.141900 13 6 0 -2.034077 -0.778104 -0.570831 14 1 0 -2.094191 -1.168766 -1.594628 15 1 0 -2.901280 -1.169772 -0.030711 16 6 0 -2.034102 0.777920 -0.571013 17 1 0 -2.094163 1.168336 -1.594908 18 1 0 -2.901357 1.169687 -0.031049 19 8 0 1.727046 1.143573 -0.272770 20 8 0 1.727123 -1.143571 -0.272804 21 6 0 2.343758 0.000011 0.283877 22 1 0 3.404961 0.000039 0.006706 23 1 0 2.239611 0.000006 1.378760 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0404773 1.1623288 1.0593476 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 674.9090043647 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: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-19-endo-631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000048 -0.000233 0.000010 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) = -500.585709202 A.U. after 8 cycles NFock= 8 Conv=0.48D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013521 0.000120223 0.000036425 2 6 0.000010436 -0.000040307 -0.000099578 3 6 0.000012908 0.000040779 -0.000100201 4 6 -0.000014924 -0.000120484 0.000036199 5 1 -0.000004251 -0.000033175 0.000013899 6 1 -0.000004173 0.000033136 0.000013857 7 6 0.000043945 0.000165386 -0.000032000 8 1 0.000001696 0.000024480 0.000025747 9 6 0.000044082 -0.000166787 -0.000033915 10 1 0.000001382 -0.000025076 0.000025076 11 1 -0.000003297 -0.000042668 0.000003719 12 1 -0.000002756 0.000042610 0.000003773 13 6 0.000018432 0.000026935 0.000028680 14 1 0.000002855 -0.000002495 0.000007241 15 1 -0.000014279 -0.000007226 -0.000019175 16 6 0.000019811 -0.000025920 0.000027399 17 1 0.000002979 0.000002381 0.000007276 18 1 -0.000014917 0.000007162 -0.000018653 19 8 -0.000064782 -0.000090938 0.000068684 20 8 -0.000063892 0.000092234 0.000072725 21 6 0.000025730 -0.000000815 -0.000003049 22 1 0.000043707 -0.000000286 -0.000008019 23 1 -0.000027174 0.000000850 -0.000056111 ------------------------------------------------------------------- Cartesian Forces: Max 0.000166787 RMS 0.000049965 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000110409 RMS 0.000021062 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= -1.91D-06 DEPred=-1.49D-06 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 1.70D-02 DXNew= 8.4853D-01 5.0858D-02 Trust test= 1.28D+00 RLast= 1.70D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00365 0.00517 0.00626 0.01165 0.01622 Eigenvalues --- 0.01840 0.01963 0.03039 0.03160 0.03709 Eigenvalues --- 0.04255 0.04474 0.04639 0.04842 0.04894 Eigenvalues --- 0.04943 0.05014 0.05515 0.06535 0.06885 Eigenvalues --- 0.07495 0.07567 0.07741 0.07922 0.08388 Eigenvalues --- 0.08443 0.08793 0.09274 0.10145 0.10581 Eigenvalues --- 0.11747 0.12150 0.12700 0.15077 0.16000 Eigenvalues --- 0.16847 0.18527 0.21796 0.24100 0.24228 Eigenvalues --- 0.25540 0.25933 0.27387 0.28079 0.28672 Eigenvalues --- 0.30325 0.32834 0.32907 0.33026 0.33158 Eigenvalues --- 0.33196 0.33214 0.33380 0.33388 0.33892 Eigenvalues --- 0.34229 0.35733 0.35931 0.36215 0.37005 Eigenvalues --- 0.39103 0.39539 0.52336 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.53979897D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.35145 -0.40455 0.04068 0.01244 -0.00002 Iteration 1 RMS(Cart)= 0.00072260 RMS(Int)= 0.00000073 Iteration 2 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85528 0.00005 -0.00001 0.00015 0.00013 2.85542 R2 2.52996 -0.00007 -0.00001 -0.00009 -0.00009 2.52987 R3 2.05342 0.00003 0.00001 0.00004 0.00005 2.05347 R4 2.92780 -0.00002 0.00002 -0.00003 -0.00001 2.92779 R5 2.06733 -0.00004 -0.00001 -0.00007 -0.00008 2.06725 R6 2.94291 -0.00001 -0.00013 0.00003 -0.00010 2.94281 R7 2.85528 0.00005 -0.00001 0.00015 0.00013 2.85542 R8 2.92780 -0.00002 0.00002 -0.00003 -0.00001 2.92778 R9 2.06733 -0.00004 -0.00001 -0.00007 -0.00008 2.06725 R10 2.94292 -0.00001 -0.00013 0.00003 -0.00010 2.94281 R11 2.05342 0.00003 0.00001 0.00004 0.00005 2.05347 R12 2.07318 -0.00003 -0.00003 -0.00002 -0.00005 2.07314 R13 2.93671 -0.00011 -0.00006 -0.00039 -0.00044 2.93627 R14 2.69278 0.00007 0.00001 0.00001 0.00002 2.69280 R15 2.07318 -0.00003 -0.00003 -0.00002 -0.00004 2.07314 R16 2.69277 0.00007 0.00002 0.00001 0.00003 2.69280 R17 2.07387 -0.00001 0.00000 0.00000 0.00000 2.07388 R18 2.06765 -0.00002 0.00000 -0.00004 -0.00003 2.06762 R19 2.94046 -0.00001 -0.00004 -0.00004 -0.00009 2.94037 R20 2.07388 -0.00001 0.00000 0.00000 0.00000 2.07388 R21 2.06765 -0.00002 0.00000 -0.00004 -0.00003 2.06762 R22 2.67109 0.00000 0.00016 -0.00005 0.00011 2.67119 R23 2.67108 0.00000 0.00016 -0.00005 0.00011 2.67119 R24 2.07266 -0.00004 -0.00006 -0.00003 -0.00008 2.07257 R25 2.07837 -0.00006 -0.00014 -0.00001 -0.00015 2.07822 A1 1.99743 -0.00001 -0.00001 -0.00005 -0.00007 1.99736 A2 2.12091 -0.00002 -0.00010 -0.00002 -0.00012 2.12079 A3 2.16485 0.00002 0.00012 0.00007 0.00019 2.16503 A4 1.89983 -0.00002 -0.00017 -0.00015 -0.00031 1.89952 A5 1.96498 0.00000 0.00005 -0.00010 -0.00004 1.96493 A6 1.88933 0.00001 0.00009 0.00007 0.00016 1.88949 A7 1.91612 0.00000 -0.00006 0.00001 -0.00005 1.91607 A8 1.85114 0.00002 0.00009 0.00016 0.00025 1.85139 A9 1.93851 -0.00001 -0.00001 0.00002 0.00001 1.93852 A10 1.89986 -0.00002 -0.00018 -0.00016 -0.00034 1.89953 A11 1.96498 0.00000 0.00005 -0.00010 -0.00005 1.96494 A12 1.88931 0.00001 0.00010 0.00008 0.00018 1.88948 A13 1.91613 0.00000 -0.00006 0.00001 -0.00006 1.91607 A14 1.85112 0.00002 0.00010 0.00016 0.00026 1.85138 A15 1.93851 -0.00001 -0.00001 0.00002 0.00001 1.93852 A16 1.99743 -0.00001 -0.00001 -0.00005 -0.00007 1.99736 A17 2.16485 0.00002 0.00011 0.00007 0.00019 2.16503 A18 2.12091 -0.00002 -0.00010 -0.00002 -0.00012 2.12079 A19 1.90851 0.00000 0.00013 -0.00002 0.00011 1.90862 A20 1.91144 0.00001 -0.00001 0.00003 0.00002 1.91146 A21 1.98573 -0.00002 -0.00033 -0.00008 -0.00041 1.98532 A22 1.95482 -0.00001 -0.00003 -0.00008 -0.00012 1.95471 A23 1.87216 0.00000 0.00016 -0.00003 0.00013 1.87229 A24 1.83096 0.00003 0.00007 0.00019 0.00026 1.83123 A25 1.91144 0.00001 -0.00001 0.00003 0.00002 1.91146 A26 1.90849 0.00000 0.00014 -0.00001 0.00012 1.90861 A27 1.98578 -0.00002 -0.00035 -0.00010 -0.00045 1.98533 A28 1.95483 -0.00001 -0.00004 -0.00008 -0.00012 1.95471 A29 1.83095 0.00003 0.00007 0.00019 0.00027 1.83122 A30 1.87214 0.00000 0.00017 -0.00002 0.00015 1.87229 A31 1.91180 0.00000 -0.00005 0.00005 0.00000 1.91181 A32 1.90622 0.00001 -0.00003 0.00012 0.00009 1.90631 A33 1.90895 -0.00001 0.00001 -0.00004 -0.00003 1.90891 A34 1.86468 0.00000 -0.00010 0.00001 -0.00010 1.86458 A35 1.93463 0.00000 0.00008 -0.00008 0.00000 1.93463 A36 1.93693 0.00001 0.00008 -0.00004 0.00004 1.93697 A37 1.90895 -0.00001 0.00001 -0.00004 -0.00003 1.90891 A38 1.91179 0.00000 -0.00004 0.00005 0.00001 1.91181 A39 1.90624 0.00001 -0.00004 0.00011 0.00007 1.90632 A40 1.93463 0.00000 0.00008 -0.00008 0.00000 1.93463 A41 1.93693 0.00001 0.00008 -0.00004 0.00004 1.93697 A42 1.86468 0.00000 -0.00010 0.00001 -0.00009 1.86458 A43 1.89805 -0.00004 0.00027 -0.00014 0.00013 1.89818 A44 1.89804 -0.00004 0.00027 -0.00014 0.00014 1.89817 A45 1.88506 0.00004 0.00005 0.00045 0.00050 1.88556 A46 1.89928 -0.00002 0.00004 -0.00026 -0.00022 1.89905 A47 1.92915 0.00000 -0.00025 0.00017 -0.00008 1.92907 A48 1.89926 -0.00002 0.00004 -0.00026 -0.00021 1.89905 A49 1.92917 0.00000 -0.00026 0.00016 -0.00010 1.92907 A50 1.92111 0.00000 0.00038 -0.00026 0.00012 1.92123 D1 -0.99678 -0.00001 -0.00015 -0.00011 -0.00026 -0.99704 D2 -3.12550 0.00000 0.00001 0.00004 0.00005 -3.12545 D3 1.00795 0.00001 -0.00008 0.00003 -0.00004 1.00791 D4 2.14416 -0.00001 -0.00033 -0.00014 -0.00047 2.14370 D5 0.01545 0.00000 -0.00017 0.00002 -0.00015 0.01529 D6 -2.13429 0.00001 -0.00026 0.00001 -0.00025 -2.13453 D7 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 D8 3.14093 0.00000 -0.00020 -0.00002 -0.00022 3.14071 D9 -3.14094 0.00000 0.00019 0.00002 0.00022 -3.14072 D10 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 D11 3.09412 0.00001 0.00016 0.00004 0.00019 3.09432 D12 0.94602 0.00002 0.00012 0.00013 0.00025 0.94627 D13 -1.09645 0.00000 0.00024 -0.00007 0.00017 -1.09628 D14 -1.03097 -0.00001 0.00007 -0.00017 -0.00010 -1.03107 D15 3.10411 0.00000 0.00004 -0.00008 -0.00004 3.10407 D16 1.06165 -0.00002 0.00015 -0.00028 -0.00013 1.06152 D17 1.06474 -0.00001 0.00008 -0.00006 0.00002 1.06477 D18 -1.08336 0.00000 0.00004 0.00004 0.00008 -1.08328 D19 -3.12583 -0.00002 0.00016 -0.00017 0.00000 -3.12583 D20 -0.95468 -0.00001 0.00004 -0.00006 -0.00002 -0.95470 D21 -3.07826 0.00000 -0.00004 0.00004 -0.00001 -3.07827 D22 1.16824 0.00000 0.00012 -0.00007 0.00006 1.16829 D23 1.08178 -0.00002 -0.00006 -0.00011 -0.00017 1.08160 D24 -1.04180 -0.00001 -0.00014 -0.00002 -0.00016 -1.04196 D25 -3.07849 -0.00001 0.00002 -0.00012 -0.00010 -3.07859 D26 -3.12035 -0.00001 -0.00008 0.00001 -0.00008 -3.12043 D27 1.03926 0.00000 -0.00017 0.00010 -0.00007 1.03919 D28 -0.99743 0.00000 0.00000 0.00000 -0.00001 -0.99744 D29 0.99678 0.00001 0.00015 0.00012 0.00027 0.99705 D30 -2.14418 0.00001 0.00034 0.00014 0.00049 -2.14370 D31 3.12553 0.00000 -0.00002 -0.00005 -0.00007 3.12546 D32 -0.01543 0.00000 0.00017 -0.00003 0.00015 -0.01529 D33 -1.00795 -0.00001 0.00007 -0.00003 0.00004 -1.00791 D34 2.13428 -0.00001 0.00027 -0.00001 0.00026 2.13454 D35 -0.94591 -0.00002 -0.00016 -0.00017 -0.00033 -0.94624 D36 -3.09400 -0.00001 -0.00020 -0.00008 -0.00028 -3.09428 D37 1.09658 0.00000 -0.00028 0.00003 -0.00025 1.09632 D38 -3.10403 0.00000 -0.00006 0.00005 -0.00001 -3.10405 D39 1.03106 0.00001 -0.00010 0.00015 0.00004 1.03110 D40 -1.06155 0.00002 -0.00019 0.00025 0.00006 -1.06149 D41 1.08345 0.00000 -0.00008 -0.00007 -0.00015 1.08331 D42 -1.06464 0.00001 -0.00012 0.00002 -0.00009 -1.06473 D43 3.12594 0.00002 -0.00020 0.00013 -0.00007 3.12587 D44 3.07834 0.00000 0.00001 -0.00007 -0.00005 3.07829 D45 -1.16815 0.00000 -0.00015 0.00004 -0.00012 -1.16827 D46 0.95475 0.00001 -0.00007 0.00003 -0.00004 0.95472 D47 1.04187 0.00001 0.00012 0.00000 0.00011 1.04198 D48 3.07855 0.00001 -0.00005 0.00010 0.00005 3.07861 D49 -1.08172 0.00002 0.00004 0.00009 0.00013 -1.08159 D50 -1.03919 0.00000 0.00014 -0.00012 0.00002 -1.03917 D51 0.99750 0.00000 -0.00003 -0.00002 -0.00004 0.99746 D52 3.12041 0.00001 0.00006 -0.00002 0.00004 3.12044 D53 -0.00008 0.00000 0.00003 0.00002 0.00005 -0.00002 D54 2.12033 0.00000 0.00017 -0.00003 0.00014 2.12048 D55 -2.13775 0.00001 0.00040 0.00001 0.00041 -2.13734 D56 -2.12051 0.00000 -0.00011 0.00009 -0.00002 -2.12054 D57 -0.00010 0.00000 0.00004 0.00003 0.00007 -0.00003 D58 2.02500 0.00001 0.00026 0.00008 0.00034 2.02534 D59 2.13755 -0.00001 -0.00033 0.00005 -0.00027 2.13727 D60 -2.02523 -0.00001 -0.00018 0.00000 -0.00018 -2.02541 D61 -0.00013 0.00000 0.00005 0.00004 0.00009 -0.00004 D62 1.86250 0.00002 0.00080 0.00088 0.00168 1.86418 D63 -2.30764 0.00001 0.00087 0.00078 0.00165 -2.30599 D64 -0.22619 0.00001 0.00095 0.00076 0.00171 -0.22448 D65 -1.86231 -0.00002 -0.00087 -0.00094 -0.00182 -1.86412 D66 0.22640 -0.00001 -0.00102 -0.00083 -0.00186 0.22454 D67 2.30784 -0.00001 -0.00095 -0.00084 -0.00179 2.30605 D68 -0.00005 0.00000 0.00002 0.00002 0.00004 -0.00001 D69 2.10970 -0.00001 0.00003 0.00001 0.00003 2.10973 D70 -2.10435 -0.00001 0.00001 -0.00007 -0.00006 -2.10441 D71 -2.10982 0.00001 0.00002 0.00003 0.00005 -2.10976 D72 -0.00006 0.00000 0.00003 0.00002 0.00005 -0.00002 D73 2.06907 0.00000 0.00001 -0.00005 -0.00004 2.06902 D74 2.10423 0.00001 0.00004 0.00011 0.00015 2.10438 D75 -2.06920 0.00000 0.00005 0.00010 0.00014 -2.06906 D76 -0.00007 0.00000 0.00003 0.00002 0.00005 -0.00002 D77 0.37778 -0.00001 -0.00168 -0.00126 -0.00294 0.37484 D78 2.43690 -0.00001 -0.00158 -0.00146 -0.00304 2.43387 D79 -1.73469 -0.00002 -0.00124 -0.00184 -0.00308 -1.73777 D80 -0.37787 0.00001 0.00171 0.00129 0.00300 -0.37487 D81 -2.43700 0.00001 0.00162 0.00149 0.00311 -2.43390 D82 1.73458 0.00003 0.00128 0.00188 0.00316 1.73774 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.005566 0.001800 NO RMS Displacement 0.000723 0.001200 YES Predicted change in Energy=-3.108914D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.642043 1.685529 -0.026456 2 6 0 0.747482 1.061508 -1.398559 3 6 0 0.747146 3.650618 -1.396396 4 6 0 0.641865 3.024277 -0.025338 5 1 0 0.572379 1.076380 0.870702 6 1 0 0.572036 3.631908 0.872836 7 6 0 -0.420427 1.579741 -2.274805 8 1 0 -0.324682 1.169687 -3.287831 9 6 0 -0.420616 3.133548 -2.273525 10 1 0 -0.324937 3.545297 -3.285869 11 1 0 0.728038 4.743834 -1.361423 12 1 0 0.728655 -0.031771 -1.365411 13 6 0 2.053267 3.134782 -2.069487 14 1 0 2.118153 3.526193 -3.092708 15 1 0 2.917905 3.526179 -1.525111 16 6 0 2.053462 1.578803 -2.070798 17 1 0 2.118428 1.189134 -3.094678 18 1 0 2.918209 1.186706 -1.527099 19 8 0 -1.708861 1.212262 -1.789586 20 8 0 -1.709159 3.499911 -1.787754 21 6 0 -2.329366 2.355564 -1.236493 22 1 0 -3.388509 2.355659 -1.521260 23 1 0 -2.232954 2.354696 -0.140983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511022 0.000000 3 C 2.397781 2.589111 0.000000 4 C 1.338749 2.397781 1.511021 0.000000 5 H 1.086650 2.276055 3.434672 2.145232 0.000000 6 H 2.145232 3.434673 2.276055 1.086650 2.555529 7 C 2.488997 1.549318 2.534435 2.876674 3.336653 8 H 3.440525 2.174991 3.298690 3.875252 4.255211 9 C 2.876686 2.534437 1.549317 2.489005 3.886404 10 H 3.875249 3.298671 2.174985 3.440527 4.917093 11 H 3.338078 3.682565 1.093943 2.179317 4.296141 12 H 2.179317 1.093943 3.682565 3.338077 2.500524 13 C 2.875041 2.540410 1.557270 2.486526 3.882622 14 H 3.868959 3.289917 2.184632 3.440945 4.909136 15 H 3.288390 3.286542 2.178130 2.771567 4.152460 16 C 2.486529 1.557268 2.540412 2.875049 3.331434 17 H 3.440946 2.184629 3.289905 3.868958 4.257607 18 H 2.771586 2.178131 3.286558 3.288419 3.356269 19 O 2.976468 2.491836 3.483123 3.452808 3.507086 20 O 3.452868 3.483155 2.491847 2.976516 4.259848 21 C 3.277561 3.341832 3.341804 3.277542 3.807454 22 H 4.350731 4.335471 4.335453 4.350718 4.800695 23 H 2.954066 3.483795 3.483743 2.954030 3.244609 6 7 8 9 10 6 H 0.000000 7 C 3.886389 0.000000 8 H 4.917091 1.097057 0.000000 9 C 3.336661 1.553808 2.212413 0.000000 10 H 4.255219 2.212414 2.375611 1.097056 0.000000 11 H 2.500525 3.487797 4.194496 2.178155 2.499748 12 H 4.296140 2.178155 2.499743 3.487798 4.194476 13 C 3.331432 2.929073 3.316715 2.482284 2.702584 14 H 4.257604 3.301822 3.399799 2.696401 2.450789 15 H 3.356252 3.936385 4.378882 3.443836 3.690075 16 C 3.882633 2.482287 2.702612 2.929060 3.316666 17 H 4.909138 2.696396 2.450810 3.301785 3.399719 18 H 4.152497 3.443840 3.690095 3.936381 4.378837 19 O 4.259774 1.424970 2.040221 2.363284 3.097928 20 O 3.507137 2.363282 3.097895 1.424969 2.040215 21 C 3.807421 2.307388 3.103716 2.307383 3.103729 22 H 4.800670 3.159017 3.730193 3.159019 3.730222 23 H 3.244545 2.904996 3.866316 2.904980 3.866311 11 12 13 14 15 11 H 0.000000 12 H 4.775607 0.000000 13 C 2.201508 3.503909 0.000000 14 H 2.532275 4.192060 1.097449 0.000000 15 H 2.510975 4.180590 1.094137 1.759819 0.000000 16 C 3.503910 2.201507 1.555979 2.200184 2.199388 17 H 4.192046 2.532281 2.200183 2.337059 2.926514 18 H 4.180605 2.510971 2.199388 2.926503 2.339474 19 O 4.312054 2.769300 4.234151 4.658158 5.179877 20 O 2.769302 4.312086 3.790586 4.043749 4.634586 21 C 3.881644 3.881685 4.528634 4.959468 5.384003 22 H 4.761816 4.761843 5.524537 5.844906 6.414124 23 H 3.995614 3.995694 4.764383 5.386763 5.460726 16 17 18 19 20 16 C 0.000000 17 H 1.097449 0.000000 18 H 1.094137 1.759818 0.000000 19 O 3.790581 4.043753 4.634580 0.000000 20 O 4.234157 4.658128 5.179903 2.287650 0.000000 21 C 4.528642 4.959463 5.384024 1.413534 1.413533 22 H 5.524540 5.844893 6.414139 2.049530 2.049524 23 H 4.764405 5.386777 5.460769 2.073094 2.073097 21 22 23 21 C 0.000000 22 H 1.096758 0.000000 23 H 1.099744 1.800131 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 -0.632229 0.669419 1.479881 2 6 0 -0.731388 1.294557 0.107818 3 6 0 -0.731360 -1.294553 0.107897 4 6 0 -0.632210 -0.669330 1.479921 5 1 0 -0.566554 1.277837 2.377836 6 1 0 -0.566516 -1.277692 2.377912 7 6 0 0.440414 0.776891 -0.763553 8 1 0 0.349299 1.187772 -1.776670 9 6 0 0.440418 -0.776917 -0.763523 10 1 0 0.349272 -1.187839 -1.776621 11 1 0 -0.712537 -2.387800 0.142075 12 1 0 -0.712584 2.387807 0.141932 13 6 0 -2.034364 -0.778020 -0.570680 14 1 0 -2.094665 -1.168600 -1.594499 15 1 0 -2.901500 -1.169753 -0.030537 16 6 0 -2.034373 0.777959 -0.570738 17 1 0 -2.094661 1.168460 -1.594587 18 1 0 -2.901526 1.169721 -0.030641 19 8 0 1.726681 1.143826 -0.272215 20 8 0 1.726707 -1.143824 -0.272224 21 6 0 2.344546 0.000005 0.282759 22 1 0 3.404967 0.000013 0.002786 23 1 0 2.243179 0.000003 1.377821 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406868 1.1622978 1.0592411 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 674.9066519198 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: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-19-endo-631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000025 -0.000088 0.000005 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) = -500.585709602 A.U. after 7 cycles NFock= 7 Conv=0.65D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001219 0.000043642 0.000021153 2 6 -0.000002322 -0.000024133 -0.000058367 3 6 -0.000001378 0.000024240 -0.000058626 4 6 -0.000001525 -0.000043625 0.000021309 5 1 -0.000001284 -0.000010907 0.000005565 6 1 -0.000001024 0.000010849 0.000005473 7 6 0.000055468 0.000082470 -0.000014008 8 1 0.000008511 0.000006790 0.000005128 9 6 0.000055211 -0.000082660 -0.000014623 10 1 0.000008383 -0.000006970 0.000004897 11 1 -0.000002446 -0.000015196 0.000005218 12 1 -0.000002305 0.000015147 0.000005247 13 6 0.000011279 0.000032252 0.000011388 14 1 -0.000003116 -0.000002743 0.000004416 15 1 -0.000009619 -0.000003329 -0.000003662 16 6 0.000011943 -0.000031746 0.000010847 17 1 -0.000003085 0.000002640 0.000004390 18 1 -0.000009759 0.000003262 -0.000003575 19 8 -0.000045567 0.000012036 0.000043289 20 8 -0.000044846 -0.000011834 0.000044149 21 6 0.000005039 -0.000000060 -0.000061632 22 1 -0.000016036 -0.000000225 0.000024673 23 1 -0.000010303 0.000000099 -0.000002651 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082660 RMS 0.000026889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000067004 RMS 0.000011601 Search for a local minimum. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -4.01D-07 DEPred=-3.11D-07 R= 1.29D+00 Trust test= 1.29D+00 RLast= 8.85D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00365 0.00466 0.00626 0.01165 0.01622 Eigenvalues --- 0.01840 0.01963 0.03012 0.03159 0.03709 Eigenvalues --- 0.04255 0.04474 0.04596 0.04838 0.04895 Eigenvalues --- 0.04942 0.05011 0.05547 0.06535 0.06878 Eigenvalues --- 0.07565 0.07571 0.07741 0.07958 0.08391 Eigenvalues --- 0.08445 0.08787 0.09669 0.10147 0.10446 Eigenvalues --- 0.11750 0.12153 0.12473 0.14624 0.16000 Eigenvalues --- 0.16845 0.18528 0.20197 0.24227 0.24778 Eigenvalues --- 0.25540 0.25822 0.27425 0.28078 0.28586 Eigenvalues --- 0.30145 0.32892 0.32907 0.33026 0.33195 Eigenvalues --- 0.33198 0.33230 0.33341 0.33382 0.33895 Eigenvalues --- 0.34493 0.35091 0.35938 0.36215 0.36339 Eigenvalues --- 0.39109 0.39357 0.51251 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-4.18268630D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.12926 -0.03026 -0.18839 0.08355 0.00584 Iteration 1 RMS(Cart)= 0.00014670 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85542 0.00003 0.00007 0.00005 0.00011 2.85553 R2 2.52987 -0.00003 -0.00003 -0.00001 -0.00005 2.52982 R3 2.05347 0.00001 0.00003 0.00000 0.00003 2.05350 R4 2.92779 -0.00001 -0.00002 -0.00005 -0.00007 2.92772 R5 2.06725 -0.00001 -0.00004 -0.00001 -0.00005 2.06720 R6 2.94281 -0.00001 -0.00003 -0.00001 -0.00005 2.94276 R7 2.85542 0.00003 0.00007 0.00005 0.00011 2.85553 R8 2.92778 -0.00001 -0.00002 -0.00005 -0.00007 2.92772 R9 2.06725 -0.00001 -0.00004 -0.00001 -0.00005 2.06720 R10 2.94281 -0.00001 -0.00003 -0.00002 -0.00005 2.94277 R11 2.05347 0.00001 0.00003 0.00000 0.00003 2.05350 R12 2.07314 -0.00001 -0.00004 0.00003 -0.00002 2.07312 R13 2.93627 -0.00007 -0.00021 -0.00013 -0.00034 2.93593 R14 2.69280 0.00006 0.00012 0.00004 0.00016 2.69296 R15 2.07314 -0.00001 -0.00004 0.00003 -0.00002 2.07312 R16 2.69280 0.00006 0.00012 0.00004 0.00016 2.69296 R17 2.07388 0.00000 -0.00001 0.00000 -0.00001 2.07387 R18 2.06762 -0.00001 -0.00002 -0.00001 -0.00003 2.06758 R19 2.94037 0.00002 0.00000 0.00008 0.00007 2.94045 R20 2.07388 0.00000 -0.00001 0.00000 -0.00001 2.07387 R21 2.06762 -0.00001 -0.00002 -0.00001 -0.00004 2.06758 R22 2.67119 -0.00002 0.00005 -0.00009 -0.00004 2.67115 R23 2.67119 -0.00002 0.00005 -0.00009 -0.00004 2.67115 R24 2.07257 0.00001 -0.00005 0.00008 0.00002 2.07259 R25 2.07822 0.00000 -0.00010 0.00009 -0.00001 2.07820 A1 1.99736 0.00000 -0.00003 0.00000 -0.00002 1.99734 A2 2.12079 0.00000 -0.00007 0.00001 -0.00005 2.12074 A3 2.16503 0.00001 0.00010 -0.00002 0.00008 2.16511 A4 1.89952 -0.00001 -0.00003 -0.00005 -0.00008 1.89944 A5 1.96493 0.00000 -0.00002 -0.00004 -0.00005 1.96488 A6 1.88949 0.00000 -0.00001 0.00001 0.00000 1.88949 A7 1.91607 0.00000 -0.00002 0.00003 0.00001 1.91608 A8 1.85139 0.00000 0.00007 0.00000 0.00008 1.85147 A9 1.93852 0.00000 0.00000 0.00004 0.00004 1.93856 A10 1.89953 -0.00001 -0.00003 -0.00005 -0.00008 1.89944 A11 1.96494 0.00000 -0.00002 -0.00004 -0.00005 1.96488 A12 1.88948 0.00000 0.00000 0.00001 0.00001 1.88949 A13 1.91607 0.00000 -0.00002 0.00003 0.00001 1.91608 A14 1.85138 0.00000 0.00007 0.00000 0.00008 1.85146 A15 1.93852 0.00000 0.00000 0.00004 0.00004 1.93856 A16 1.99736 0.00000 -0.00003 0.00000 -0.00003 1.99734 A17 2.16503 0.00001 0.00010 -0.00002 0.00008 2.16511 A18 2.12079 0.00000 -0.00007 0.00001 -0.00005 2.12074 A19 1.90862 -0.00001 -0.00001 -0.00003 -0.00004 1.90858 A20 1.91146 0.00001 0.00002 0.00004 0.00005 1.91152 A21 1.98532 0.00000 0.00000 -0.00010 -0.00010 1.98521 A22 1.95471 0.00000 -0.00006 0.00002 -0.00004 1.95466 A23 1.87229 0.00001 -0.00001 0.00008 0.00007 1.87237 A24 1.83123 0.00000 0.00006 0.00000 0.00005 1.83128 A25 1.91146 0.00001 0.00002 0.00004 0.00006 1.91152 A26 1.90861 -0.00001 0.00000 -0.00003 -0.00003 1.90858 A27 1.98533 0.00000 -0.00001 -0.00010 -0.00011 1.98522 A28 1.95471 0.00000 -0.00006 0.00001 -0.00004 1.95466 A29 1.83122 0.00000 0.00006 0.00000 0.00005 1.83128 A30 1.87229 0.00001 0.00000 0.00008 0.00008 1.87237 A31 1.91181 0.00000 -0.00002 0.00001 -0.00001 1.91179 A32 1.90631 0.00000 0.00003 -0.00002 0.00001 1.90632 A33 1.90891 -0.00001 -0.00002 0.00000 -0.00002 1.90889 A34 1.86458 0.00000 -0.00003 0.00004 0.00001 1.86460 A35 1.93463 0.00000 0.00001 -0.00002 -0.00001 1.93462 A36 1.93697 0.00001 0.00004 -0.00001 0.00003 1.93700 A37 1.90891 -0.00001 -0.00002 0.00000 -0.00002 1.90889 A38 1.91181 0.00000 -0.00002 0.00001 -0.00001 1.91179 A39 1.90632 0.00000 0.00003 -0.00002 0.00000 1.90632 A40 1.93463 0.00000 0.00001 -0.00002 -0.00001 1.93462 A41 1.93697 0.00001 0.00004 -0.00001 0.00003 1.93700 A42 1.86458 0.00000 -0.00003 0.00004 0.00001 1.86460 A43 1.89818 0.00001 0.00002 0.00006 0.00007 1.89825 A44 1.89817 0.00001 0.00002 0.00006 0.00008 1.89825 A45 1.88556 -0.00002 0.00003 0.00001 0.00005 1.88561 A46 1.89905 0.00002 0.00003 0.00011 0.00014 1.89919 A47 1.92907 0.00000 -0.00008 0.00000 -0.00008 1.92899 A48 1.89905 0.00002 0.00003 0.00011 0.00014 1.89919 A49 1.92907 0.00000 -0.00008 0.00000 -0.00008 1.92899 A50 1.92123 -0.00002 0.00007 -0.00022 -0.00015 1.92108 D1 -0.99704 0.00001 -0.00002 0.00001 -0.00001 -0.99705 D2 -3.12545 0.00001 0.00003 0.00003 0.00006 -3.12538 D3 1.00791 0.00001 0.00005 -0.00001 0.00004 1.00795 D4 2.14370 0.00000 -0.00010 0.00007 -0.00003 2.14366 D5 0.01529 0.00000 -0.00005 0.00008 0.00004 0.01533 D6 -2.13453 0.00000 -0.00003 0.00005 0.00002 -2.13452 D7 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 D8 3.14071 0.00000 -0.00008 0.00006 -0.00002 3.14069 D9 -3.14072 0.00000 0.00008 -0.00005 0.00003 -3.14069 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 3.09432 0.00000 -0.00003 0.00002 0.00000 3.09431 D12 0.94627 0.00000 0.00004 0.00000 0.00004 0.94631 D13 -1.09628 0.00000 -0.00004 0.00004 0.00000 -1.09628 D14 -1.03107 0.00000 -0.00007 -0.00003 -0.00011 -1.03118 D15 3.10407 0.00000 -0.00001 -0.00006 -0.00007 3.10401 D16 1.06152 0.00000 -0.00009 -0.00002 -0.00011 1.06141 D17 1.06477 0.00000 -0.00004 0.00004 -0.00001 1.06476 D18 -1.08328 0.00000 0.00002 0.00001 0.00003 -1.08324 D19 -3.12583 0.00000 -0.00006 0.00005 0.00000 -3.12583 D20 -0.95470 -0.00001 -0.00006 0.00001 -0.00005 -0.95475 D21 -3.07827 0.00000 -0.00004 0.00003 -0.00001 -3.07828 D22 1.16829 0.00000 -0.00001 -0.00002 -0.00002 1.16827 D23 1.08160 -0.00001 -0.00005 -0.00005 -0.00010 1.08151 D24 -1.04196 0.00000 -0.00004 -0.00002 -0.00006 -1.04203 D25 -3.07859 0.00000 0.00000 -0.00007 -0.00007 -3.07866 D26 -3.12043 0.00000 -0.00003 0.00002 -0.00002 -3.12044 D27 1.03919 0.00000 -0.00002 0.00004 0.00002 1.03921 D28 -0.99744 0.00000 0.00002 -0.00001 0.00001 -0.99743 D29 0.99705 -0.00001 0.00002 -0.00001 0.00001 0.99705 D30 -2.14370 0.00000 0.00010 -0.00007 0.00003 -2.14366 D31 3.12546 -0.00001 -0.00004 -0.00003 -0.00007 3.12539 D32 -0.01529 0.00000 0.00004 -0.00009 -0.00004 -0.01533 D33 -1.00791 -0.00001 -0.00005 0.00000 -0.00005 -1.00795 D34 2.13454 0.00000 0.00003 -0.00005 -0.00002 2.13452 D35 -0.94624 0.00000 -0.00005 -0.00001 -0.00006 -0.94630 D36 -3.09428 0.00000 0.00001 -0.00004 -0.00002 -3.09430 D37 1.09632 0.00000 0.00003 -0.00006 -0.00003 1.09630 D38 -3.10405 0.00000 0.00000 0.00005 0.00005 -3.10400 D39 1.03110 0.00000 0.00007 0.00002 0.00009 1.03119 D40 -1.06149 0.00000 0.00008 0.00000 0.00008 -1.06140 D41 1.08331 0.00000 -0.00003 -0.00002 -0.00005 1.08325 D42 -1.06473 0.00000 0.00003 -0.00005 -0.00001 -1.06475 D43 3.12587 0.00000 0.00005 -0.00007 -0.00002 3.12585 D44 3.07829 0.00000 0.00004 -0.00004 0.00000 3.07829 D45 -1.16827 0.00000 0.00000 0.00001 0.00001 -1.16826 D46 0.95472 0.00001 0.00005 -0.00001 0.00004 0.95475 D47 1.04198 0.00000 0.00003 0.00002 0.00005 1.04203 D48 3.07861 0.00000 0.00000 0.00006 0.00006 3.07867 D49 -1.08159 0.00001 0.00005 0.00004 0.00009 -1.08150 D50 -1.03917 0.00000 0.00001 -0.00005 -0.00003 -1.03920 D51 0.99746 0.00000 -0.00002 0.00000 -0.00002 0.99743 D52 3.12044 0.00000 0.00003 -0.00002 0.00001 3.12045 D53 -0.00002 0.00000 0.00001 0.00001 0.00002 -0.00001 D54 2.12048 0.00000 -0.00003 0.00001 -0.00001 2.12046 D55 -2.13734 0.00000 -0.00003 0.00011 0.00009 -2.13725 D56 -2.12054 0.00000 0.00004 0.00001 0.00005 -2.12048 D57 -0.00003 0.00000 0.00001 0.00001 0.00002 -0.00001 D58 2.02534 0.00000 0.00001 0.00012 0.00012 2.02546 D59 2.13727 0.00000 0.00005 -0.00009 -0.00004 2.13723 D60 -2.02541 0.00000 0.00001 -0.00009 -0.00007 -2.02548 D61 -0.00004 0.00000 0.00001 0.00002 0.00003 -0.00001 D62 1.86418 0.00001 0.00030 0.00014 0.00043 1.86462 D63 -2.30599 0.00001 0.00028 0.00009 0.00038 -2.30561 D64 -0.22448 0.00000 0.00024 0.00015 0.00039 -0.22409 D65 -1.86412 -0.00001 -0.00032 -0.00016 -0.00047 -1.86460 D66 0.22454 0.00000 -0.00026 -0.00017 -0.00043 0.22411 D67 2.30605 -0.00001 -0.00030 -0.00012 -0.00042 2.30563 D68 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D69 2.10973 0.00000 -0.00003 0.00000 -0.00003 2.10970 D70 -2.10441 0.00000 -0.00004 0.00004 0.00000 -2.10441 D71 -2.10976 0.00000 0.00004 0.00001 0.00005 -2.10971 D72 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00001 D73 2.06902 0.00000 0.00000 0.00004 0.00004 2.06906 D74 2.10438 0.00000 0.00005 -0.00003 0.00002 2.10440 D75 -2.06906 0.00000 0.00001 -0.00003 -0.00002 -2.06907 D76 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00001 D77 0.37484 -0.00001 -0.00043 -0.00027 -0.00069 0.37415 D78 2.43387 0.00001 -0.00035 -0.00007 -0.00042 2.43344 D79 -1.73777 0.00000 -0.00030 -0.00028 -0.00057 -1.73834 D80 -0.37487 0.00001 0.00043 0.00028 0.00071 -0.37416 D81 -2.43390 -0.00001 0.00036 0.00009 0.00044 -2.43345 D82 1.73774 0.00000 0.00031 0.00029 0.00059 1.73833 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001208 0.001800 YES RMS Displacement 0.000147 0.001200 YES Predicted change in Energy=-4.980422D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.511 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3387 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0866 -DE/DX = 0.0 ! ! R4 R(2,7) 1.5493 -DE/DX = 0.0 ! ! R5 R(2,12) 1.0939 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5573 -DE/DX = 0.0 ! ! R7 R(3,4) 1.511 -DE/DX = 0.0 ! ! R8 R(3,9) 1.5493 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0939 -DE/DX = 0.0 ! ! R10 R(3,13) 1.5573 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0866 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0971 -DE/DX = 0.0 ! ! R13 R(7,9) 1.5538 -DE/DX = -0.0001 ! ! R14 R(7,19) 1.425 -DE/DX = 0.0001 ! ! R15 R(9,10) 1.0971 -DE/DX = 0.0 ! ! R16 R(9,20) 1.425 -DE/DX = 0.0001 ! ! R17 R(13,14) 1.0974 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0941 -DE/DX = 0.0 ! ! R19 R(13,16) 1.556 -DE/DX = 0.0 ! ! R20 R(16,17) 1.0974 -DE/DX = 0.0 ! ! R21 R(16,18) 1.0941 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4135 -DE/DX = 0.0 ! ! R23 R(20,21) 1.4135 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0968 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0997 -DE/DX = 0.0 ! ! A1 A(2,1,4) 114.4404 -DE/DX = 0.0 ! ! A2 A(2,1,5) 121.5122 -DE/DX = 0.0 ! ! A3 A(4,1,5) 124.0473 -DE/DX = 0.0 ! ! A4 A(1,2,7) 108.8343 -DE/DX = 0.0 ! ! A5 A(1,2,12) 112.5824 -DE/DX = 0.0 ! ! A6 A(1,2,16) 108.2598 -DE/DX = 0.0 ! ! A7 A(7,2,12) 109.7826 -DE/DX = 0.0 ! ! A8 A(7,2,16) 106.0768 -DE/DX = 0.0 ! ! A9 A(12,2,16) 111.0691 -DE/DX = 0.0 ! ! A10 A(4,3,9) 108.8349 -DE/DX = 0.0 ! ! A11 A(4,3,11) 112.5825 -DE/DX = 0.0 ! ! A12 A(4,3,13) 108.2595 -DE/DX = 0.0 ! ! A13 A(9,3,11) 109.7827 -DE/DX = 0.0 ! ! A14 A(9,3,13) 106.0765 -DE/DX = 0.0 ! ! A15 A(11,3,13) 111.069 -DE/DX = 0.0 ! ! A16 A(1,4,3) 114.4405 -DE/DX = 0.0 ! ! A17 A(1,4,6) 124.0473 -DE/DX = 0.0 ! ! A18 A(3,4,6) 121.5123 -DE/DX = 0.0 ! ! A19 A(2,7,8) 109.3558 -DE/DX = 0.0 ! ! A20 A(2,7,9) 109.5188 -DE/DX = 0.0 ! ! A21 A(2,7,19) 113.7502 -DE/DX = 0.0 ! ! A22 A(8,7,9) 111.9964 -DE/DX = 0.0 ! ! A23 A(8,7,19) 107.2745 -DE/DX = 0.0 ! ! A24 A(9,7,19) 104.9215 -DE/DX = 0.0 ! ! A25 A(3,9,7) 109.5187 -DE/DX = 0.0 ! ! A26 A(3,9,10) 109.3554 -DE/DX = 0.0 ! ! A27 A(3,9,20) 113.751 -DE/DX = 0.0 ! ! A28 A(7,9,10) 111.9965 -DE/DX = 0.0 ! ! A29 A(7,9,20) 104.9214 -DE/DX = 0.0 ! ! A30 A(10,9,20) 107.2742 -DE/DX = 0.0 ! ! A31 A(3,13,14) 109.5385 -DE/DX = 0.0 ! ! A32 A(3,13,15) 109.2237 -DE/DX = 0.0 ! ! A33 A(3,13,16) 109.3728 -DE/DX = 0.0 ! ! A34 A(14,13,15) 106.8328 -DE/DX = 0.0 ! ! A35 A(14,13,16) 110.8463 -DE/DX = 0.0 ! ! A36 A(15,13,16) 110.98 -DE/DX = 0.0 ! ! A37 A(2,16,13) 109.3728 -DE/DX = 0.0 ! ! A38 A(2,16,17) 109.5384 -DE/DX = 0.0 ! ! A39 A(2,16,18) 109.224 -DE/DX = 0.0 ! ! A40 A(13,16,17) 110.8462 -DE/DX = 0.0 ! ! A41 A(13,16,18) 110.98 -DE/DX = 0.0 ! ! A42 A(17,16,18) 106.8328 -DE/DX = 0.0 ! ! A43 A(7,19,21) 108.7576 -DE/DX = 0.0 ! ! A44 A(9,20,21) 108.7574 -DE/DX = 0.0 ! ! A45 A(19,21,20) 108.0348 -DE/DX = 0.0 ! ! A46 A(19,21,22) 108.8078 -DE/DX = 0.0 ! ! A47 A(19,21,23) 110.5274 -DE/DX = 0.0 ! ! A48 A(20,21,22) 108.8074 -DE/DX = 0.0 ! ! A49 A(20,21,23) 110.5277 -DE/DX = 0.0 ! ! A50 A(22,21,23) 110.0784 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -57.1264 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -179.0749 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 57.7491 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 122.8247 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) 0.8763 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -122.2997 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.0004 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 179.9496 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -179.9501 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) -0.0002 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) 177.2913 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 54.2174 -DE/DX = 0.0 ! ! D13 D(1,2,7,19) -62.8123 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) -59.0759 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 177.8503 -DE/DX = 0.0 ! ! D16 D(12,2,7,19) 60.8205 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 61.0067 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -62.0671 -DE/DX = 0.0 ! ! D19 D(16,2,7,19) -179.0969 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -54.7001 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -176.3716 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 66.9383 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 61.9714 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -59.7001 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -176.3902 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) -178.7873 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 59.5412 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -57.1489 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 57.1265 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -122.8248 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 179.0755 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) -0.8758 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -57.7488 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 122.2998 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -54.2154 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) -177.2891 -DE/DX = 0.0 ! ! D37 D(4,3,9,20) 62.8147 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -177.8488 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) 59.0775 -DE/DX = 0.0 ! ! D40 D(11,3,9,20) -60.8187 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 62.0689 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -61.0048 -DE/DX = 0.0 ! ! D43 D(13,3,9,20) 179.099 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 176.3729 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -66.937 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 54.7013 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 59.7011 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 176.3911 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -61.9706 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -59.5401 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 57.15 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) 178.7883 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) -0.0014 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) 121.4945 -DE/DX = 0.0 ! ! D55 D(2,7,9,20) -122.4604 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) -121.4978 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) -0.0019 -DE/DX = 0.0 ! ! D58 D(8,7,9,20) 116.0432 -DE/DX = 0.0 ! ! D59 D(19,7,9,3) 122.4567 -DE/DX = 0.0 ! ! D60 D(19,7,9,10) -116.0474 -DE/DX = 0.0 ! ! D61 D(19,7,9,20) -0.0023 -DE/DX = 0.0 ! ! D62 D(2,7,19,21) 106.8098 -DE/DX = 0.0 ! ! D63 D(8,7,19,21) -132.1233 -DE/DX = 0.0 ! ! D64 D(9,7,19,21) -12.8616 -DE/DX = 0.0 ! ! D65 D(3,9,20,21) -106.8063 -DE/DX = 0.0 ! ! D66 D(7,9,20,21) 12.8654 -DE/DX = 0.0 ! ! D67 D(10,9,20,21) 132.127 -DE/DX = 0.0 ! ! D68 D(3,13,16,2) -0.0008 -DE/DX = 0.0 ! ! D69 D(3,13,16,17) 120.8788 -DE/DX = 0.0 ! ! D70 D(3,13,16,18) -120.574 -DE/DX = 0.0 ! ! D71 D(14,13,16,2) -120.8806 -DE/DX = 0.0 ! ! D72 D(14,13,16,17) -0.001 -DE/DX = 0.0 ! ! D73 D(14,13,16,18) 118.5462 -DE/DX = 0.0 ! ! D74 D(15,13,16,2) 120.572 -DE/DX = 0.0 ! ! D75 D(15,13,16,17) -118.5484 -DE/DX = 0.0 ! ! D76 D(15,13,16,18) -0.0011 -DE/DX = 0.0 ! ! D77 D(7,19,21,20) 21.477 -DE/DX = 0.0 ! ! D78 D(7,19,21,22) 139.4503 -DE/DX = 0.0 ! ! D79 D(7,19,21,23) -99.5668 -DE/DX = 0.0 ! ! D80 D(9,20,21,19) -21.4786 -DE/DX = 0.0 ! ! D81 D(9,20,21,22) -139.4521 -DE/DX = 0.0 ! ! D82 D(9,20,21,23) 99.565 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.642043 1.685529 -0.026456 2 6 0 0.747482 1.061508 -1.398559 3 6 0 0.747146 3.650618 -1.396396 4 6 0 0.641865 3.024277 -0.025338 5 1 0 0.572379 1.076380 0.870702 6 1 0 0.572036 3.631908 0.872836 7 6 0 -0.420427 1.579741 -2.274805 8 1 0 -0.324682 1.169687 -3.287831 9 6 0 -0.420616 3.133548 -2.273525 10 1 0 -0.324937 3.545297 -3.285869 11 1 0 0.728038 4.743834 -1.361423 12 1 0 0.728655 -0.031771 -1.365411 13 6 0 2.053267 3.134782 -2.069487 14 1 0 2.118153 3.526193 -3.092708 15 1 0 2.917905 3.526179 -1.525111 16 6 0 2.053462 1.578803 -2.070798 17 1 0 2.118428 1.189134 -3.094678 18 1 0 2.918209 1.186706 -1.527099 19 8 0 -1.708861 1.212262 -1.789586 20 8 0 -1.709159 3.499911 -1.787754 21 6 0 -2.329366 2.355564 -1.236493 22 1 0 -3.388509 2.355659 -1.521260 23 1 0 -2.232954 2.354696 -0.140983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511022 0.000000 3 C 2.397781 2.589111 0.000000 4 C 1.338749 2.397781 1.511021 0.000000 5 H 1.086650 2.276055 3.434672 2.145232 0.000000 6 H 2.145232 3.434673 2.276055 1.086650 2.555529 7 C 2.488997 1.549318 2.534435 2.876674 3.336653 8 H 3.440525 2.174991 3.298690 3.875252 4.255211 9 C 2.876686 2.534437 1.549317 2.489005 3.886404 10 H 3.875249 3.298671 2.174985 3.440527 4.917093 11 H 3.338078 3.682565 1.093943 2.179317 4.296141 12 H 2.179317 1.093943 3.682565 3.338077 2.500524 13 C 2.875041 2.540410 1.557270 2.486526 3.882622 14 H 3.868959 3.289917 2.184632 3.440945 4.909136 15 H 3.288390 3.286542 2.178130 2.771567 4.152460 16 C 2.486529 1.557268 2.540412 2.875049 3.331434 17 H 3.440946 2.184629 3.289905 3.868958 4.257607 18 H 2.771586 2.178131 3.286558 3.288419 3.356269 19 O 2.976468 2.491836 3.483123 3.452808 3.507086 20 O 3.452868 3.483155 2.491847 2.976516 4.259848 21 C 3.277561 3.341832 3.341804 3.277542 3.807454 22 H 4.350731 4.335471 4.335453 4.350718 4.800695 23 H 2.954066 3.483795 3.483743 2.954030 3.244609 6 7 8 9 10 6 H 0.000000 7 C 3.886389 0.000000 8 H 4.917091 1.097057 0.000000 9 C 3.336661 1.553808 2.212413 0.000000 10 H 4.255219 2.212414 2.375611 1.097056 0.000000 11 H 2.500525 3.487797 4.194496 2.178155 2.499748 12 H 4.296140 2.178155 2.499743 3.487798 4.194476 13 C 3.331432 2.929073 3.316715 2.482284 2.702584 14 H 4.257604 3.301822 3.399799 2.696401 2.450789 15 H 3.356252 3.936385 4.378882 3.443836 3.690075 16 C 3.882633 2.482287 2.702612 2.929060 3.316666 17 H 4.909138 2.696396 2.450810 3.301785 3.399719 18 H 4.152497 3.443840 3.690095 3.936381 4.378837 19 O 4.259774 1.424970 2.040221 2.363284 3.097928 20 O 3.507137 2.363282 3.097895 1.424969 2.040215 21 C 3.807421 2.307388 3.103716 2.307383 3.103729 22 H 4.800670 3.159017 3.730193 3.159019 3.730222 23 H 3.244545 2.904996 3.866316 2.904980 3.866311 11 12 13 14 15 11 H 0.000000 12 H 4.775607 0.000000 13 C 2.201508 3.503909 0.000000 14 H 2.532275 4.192060 1.097449 0.000000 15 H 2.510975 4.180590 1.094137 1.759819 0.000000 16 C 3.503910 2.201507 1.555979 2.200184 2.199388 17 H 4.192046 2.532281 2.200183 2.337059 2.926514 18 H 4.180605 2.510971 2.199388 2.926503 2.339474 19 O 4.312054 2.769300 4.234151 4.658158 5.179877 20 O 2.769302 4.312086 3.790586 4.043749 4.634586 21 C 3.881644 3.881685 4.528634 4.959468 5.384003 22 H 4.761816 4.761843 5.524537 5.844906 6.414124 23 H 3.995614 3.995694 4.764383 5.386763 5.460726 16 17 18 19 20 16 C 0.000000 17 H 1.097449 0.000000 18 H 1.094137 1.759818 0.000000 19 O 3.790581 4.043753 4.634580 0.000000 20 O 4.234157 4.658128 5.179903 2.287650 0.000000 21 C 4.528642 4.959463 5.384024 1.413534 1.413533 22 H 5.524540 5.844893 6.414139 2.049530 2.049524 23 H 4.764405 5.386777 5.460769 2.073094 2.073097 21 22 23 21 C 0.000000 22 H 1.096758 0.000000 23 H 1.099744 1.800131 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 -0.632229 0.669419 1.479881 2 6 0 -0.731388 1.294557 0.107818 3 6 0 -0.731360 -1.294553 0.107897 4 6 0 -0.632210 -0.669330 1.479921 5 1 0 -0.566554 1.277837 2.377836 6 1 0 -0.566516 -1.277692 2.377912 7 6 0 0.440414 0.776891 -0.763553 8 1 0 0.349299 1.187772 -1.776670 9 6 0 0.440418 -0.776917 -0.763523 10 1 0 0.349272 -1.187839 -1.776621 11 1 0 -0.712537 -2.387800 0.142075 12 1 0 -0.712584 2.387807 0.141932 13 6 0 -2.034364 -0.778020 -0.570680 14 1 0 -2.094665 -1.168600 -1.594499 15 1 0 -2.901500 -1.169753 -0.030537 16 6 0 -2.034373 0.777959 -0.570738 17 1 0 -2.094661 1.168460 -1.594587 18 1 0 -2.901526 1.169721 -0.030641 19 8 0 1.726681 1.143826 -0.272215 20 8 0 1.726707 -1.143824 -0.272224 21 6 0 2.344546 0.000005 0.282759 22 1 0 3.404967 0.000013 0.002786 23 1 0 2.243179 0.000003 1.377821 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406868 1.1622978 1.0592411 ********************************************************************** 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 0.70833 0.73029 0.75259 Alpha virt. eigenvalues -- 0.79419 0.80298 0.81774 0.82567 0.83885 Alpha virt. eigenvalues -- 0.84188 0.85425 0.85602 0.85728 0.87661 Alpha virt. eigenvalues -- 0.88861 0.88950 0.89936 0.91902 0.93155 Alpha virt. eigenvalues -- 0.94839 0.96236 0.96405 0.97722 1.00864 Alpha virt. eigenvalues -- 1.07007 1.10732 1.10840 1.14720 1.17860 Alpha virt. eigenvalues -- 1.19558 1.21593 1.27200 1.28479 1.30088 Alpha virt. eigenvalues -- 1.38527 1.39304 1.47962 1.49597 1.50325 Alpha virt. eigenvalues -- 1.56646 1.61879 1.63617 1.68134 1.70706 Alpha virt. eigenvalues -- 1.70786 1.71253 1.74657 1.74988 1.76173 Alpha virt. eigenvalues -- 1.79894 1.83462 1.85149 1.86530 1.87803 Alpha virt. eigenvalues -- 1.92831 1.95743 1.95929 1.99932 2.01307 Alpha virt. eigenvalues -- 2.02660 2.04321 2.04576 2.05992 2.11050 Alpha virt. eigenvalues -- 2.11796 2.13719 2.21859 2.22234 2.24537 Alpha virt. eigenvalues -- 2.25094 2.28207 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 -0.00005 -0.00012 -0.00020 2 2S -0.00001 -0.00006 -0.00010 -0.00028 -0.00057 3 2PX -0.00003 0.00002 -0.00006 -0.00001 0.00003 4 2PY 0.00000 0.00004 0.00003 0.00007 -0.00006 5 2PZ 0.00002 0.00000 0.00000 0.00016 0.00023 6 3S 0.00011 0.00024 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-0.005661 -0.000137 13 C -0.030771 -0.043914 0.327551 -0.029884 -0.000116 0.003026 14 H 0.000968 0.001133 -0.036318 0.005205 0.000018 -0.000170 15 H 0.002201 0.001518 -0.025572 -0.004543 -0.000009 0.000506 16 C -0.029883 0.327552 -0.043914 -0.030771 0.003026 -0.000116 17 H 0.005205 -0.036319 0.001133 0.000968 -0.000170 0.000018 18 H -0.004543 -0.025572 0.001518 0.002201 0.000506 -0.000009 19 O 0.005345 -0.049862 0.000023 -0.000936 0.000132 -0.000027 20 O -0.000935 0.000024 -0.049861 0.005343 -0.000027 0.000132 21 C 0.001171 0.000408 0.000408 0.001171 -0.000082 -0.000082 22 H 0.000368 -0.000444 -0.000444 0.000368 -0.000003 -0.000003 23 H 0.001422 0.002649 0.002649 0.001423 0.000313 0.000313 7 8 9 10 11 12 1 C -0.026687 0.005960 -0.028432 0.000872 0.006232 -0.036686 2 C 0.343220 -0.064674 -0.048107 0.002837 0.000148 0.369219 3 C -0.048107 0.002838 0.343217 -0.064674 0.369219 0.000148 4 C -0.028431 0.000872 -0.026687 0.005960 -0.036686 0.006232 5 H 0.002309 -0.000173 0.000063 0.000019 -0.000137 -0.005661 6 H 0.000063 0.000019 0.002309 -0.000173 -0.005661 -0.000137 7 C 4.892630 0.365725 0.331143 -0.034797 0.005480 -0.037270 8 H 0.365725 0.627301 -0.034798 -0.005568 -0.000193 -0.003932 9 C 0.331143 -0.034798 4.892628 0.365726 -0.037270 0.005480 10 H -0.034797 -0.005568 0.365726 0.627299 -0.003932 -0.000193 11 H 0.005480 -0.000193 -0.037270 -0.003932 0.606830 0.000001 12 H -0.037270 -0.003932 0.005480 -0.000193 0.000001 0.606830 13 C -0.016249 0.000491 -0.033794 0.000160 -0.036562 0.005288 14 H 0.001435 -0.000441 -0.005205 0.006535 -0.001859 -0.000157 15 H 0.000220 0.000020 0.003783 -0.000230 -0.002562 -0.000133 16 C -0.033795 0.000160 -0.016249 0.000491 0.005288 -0.036562 17 H -0.005205 0.006535 0.001435 -0.000441 -0.000157 -0.001858 18 H 0.003783 -0.000230 0.000220 0.000020 -0.000133 -0.002562 19 O 0.246286 -0.041649 -0.036360 0.002296 -0.000065 0.000432 20 O -0.036361 0.002296 0.246287 -0.041649 0.000432 -0.000065 21 C -0.059602 0.006308 -0.059601 0.006309 -0.000365 -0.000365 22 H 0.003252 0.000260 0.003253 0.000260 -0.000004 -0.000004 23 H 0.001236 -0.000527 0.001235 -0.000527 0.000090 0.000090 13 14 15 16 17 18 1 C -0.030771 0.000968 0.002201 -0.029883 0.005205 -0.004543 2 C -0.043914 0.001133 0.001518 0.327552 -0.036319 -0.025572 3 C 0.327551 -0.036318 -0.025572 -0.043914 0.001133 0.001518 4 C -0.029884 0.005205 -0.004543 -0.030771 0.000968 0.002201 5 H -0.000116 0.000018 -0.000009 0.003026 -0.000170 0.000506 6 H 0.003026 -0.000170 0.000506 -0.000116 0.000018 -0.000009 7 C -0.016249 0.001435 0.000220 -0.033795 -0.005205 0.003783 8 H 0.000491 -0.000441 0.000020 0.000160 0.006535 -0.000230 9 C -0.033794 -0.005205 0.003783 -0.016249 0.001435 0.000220 10 H 0.000160 0.006535 -0.000230 0.000491 -0.000441 0.000020 11 H -0.036562 -0.001859 -0.002562 0.005288 -0.000157 -0.000133 12 H 0.005288 -0.000157 -0.000133 -0.036562 -0.001858 -0.002562 13 C 5.111682 0.360620 0.367222 0.351543 -0.032473 -0.030269 14 H 0.360620 0.605967 -0.036783 -0.032473 -0.008683 0.004279 15 H 0.367222 -0.036783 0.583397 -0.030269 0.004279 -0.009863 16 C 0.351543 -0.032473 -0.030269 5.111680 0.360621 0.367223 17 H -0.032473 -0.008683 0.004279 0.360621 0.605968 -0.036783 18 H -0.030269 0.004279 -0.009863 0.367223 -0.036783 0.583397 19 O 0.000215 0.000001 0.000001 0.002811 0.000069 -0.000061 20 O 0.002811 0.000069 -0.000061 0.000215 0.000001 0.000001 21 C -0.000047 -0.000008 0.000002 -0.000047 -0.000008 0.000002 22 H 0.000014 0.000000 0.000000 0.000014 0.000000 0.000000 23 H -0.000086 -0.000003 0.000001 -0.000086 -0.000003 0.000001 19 20 21 22 23 1 C 0.005345 -0.000935 0.001171 0.000368 0.001422 2 C -0.049862 0.000024 0.000408 -0.000444 0.002649 3 C 0.000023 -0.049861 0.000408 -0.000444 0.002649 4 C -0.000936 0.005343 0.001171 0.000368 0.001423 5 H 0.000132 -0.000027 -0.000082 -0.000003 0.000313 6 H -0.000027 0.000132 -0.000082 -0.000003 0.000313 7 C 0.246286 -0.036361 -0.059602 0.003252 0.001236 8 H -0.041649 0.002296 0.006308 0.000260 -0.000527 9 C -0.036360 0.246287 -0.059601 0.003253 0.001235 10 H 0.002296 -0.041649 0.006309 0.000260 -0.000527 11 H -0.000065 0.000432 -0.000365 -0.000004 0.000090 12 H 0.000432 -0.000065 -0.000365 -0.000004 0.000090 13 C 0.000215 0.002811 -0.000047 0.000014 -0.000086 14 H 0.000001 0.000069 -0.000008 0.000000 -0.000003 15 H 0.000001 -0.000061 0.000002 0.000000 0.000001 16 C 0.002811 0.000215 -0.000047 0.000014 -0.000086 17 H 0.000069 0.000001 -0.000008 0.000000 -0.000003 18 H -0.000061 0.000001 0.000002 0.000000 0.000001 19 O 8.247641 -0.048661 0.264797 -0.034084 -0.049627 20 O -0.048661 8.247636 0.264798 -0.034085 -0.049625 21 C 0.264797 0.264798 4.639605 0.364983 0.358832 22 H -0.034084 -0.034085 0.364983 0.627350 -0.069857 23 H -0.049627 -0.049625 0.358832 -0.069857 0.673620 Mulliken charges: 1 1 C -0.113997 2 C -0.147983 3 C -0.147984 4 C -0.113998 5 H 0.131078 6 H 0.131077 7 C 0.129723 8 H 0.133402 9 C 0.129724 10 H 0.133402 11 H 0.131865 12 H 0.131865 13 C -0.276459 14 H 0.135870 15 H 0.146875 16 C -0.276459 17 H 0.135870 18 H 0.146875 19 O -0.508717 20 O -0.508715 21 C 0.211412 22 H 0.138806 23 H 0.126467 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.017081 2 C -0.016118 3 C -0.016119 4 C 0.017079 7 C 0.263125 9 C 0.263126 13 C 0.006286 16 C 0.006286 19 O -0.508717 20 O -0.508715 21 C 0.476685 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= 0.0001 ZZZ= -1.2828 XYY= -6.8158 XXY= 0.0003 XXZ= 3.2842 XZZ= 5.0456 YZZ= -0.0001 YYZ= 1.6155 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -894.7020 YYYY= -445.6100 ZZZZ= -349.6684 XXXY= 0.0005 XXXZ= 5.4140 YYYX= -0.0005 YYYZ= 0.0004 ZZZX= -2.3191 ZZZY= 0.0000 XXYY= -250.0531 XXZZ= -222.8156 YYZZ= -128.5712 XXYZ= -0.0002 YYXZ= -0.8283 ZZXY= 0.0001 N-N= 6.749066519198D+02 E-N=-2.515053835294D+03 KE= 4.960199770781D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.148004 29.025979 2 O -19.147999 29.025869 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 -1.079004 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 1.385346 22 O -0.528678 1.004351 23 O -0.499175 1.573287 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 1.185420 29 O -0.410119 1.247952 30 O -0.400081 1.349451 31 O -0.392427 1.552671 32 O -0.380534 1.272571 33 O -0.377141 1.418581 34 O -0.348714 1.567187 35 O -0.344940 1.574099 36 O -0.325571 2.237083 37 O -0.309059 1.459702 38 O -0.302317 1.580024 39 O -0.261941 1.612206 40 O -0.257652 2.138171 41 O -0.232181 1.732967 42 V 0.017470 1.384898 43 V 0.076171 0.907067 44 V 0.097385 1.288849 45 V 0.116761 0.925706 46 V 0.126804 1.647525 47 V 0.139419 1.036994 48 V 0.145294 1.227537 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 0.184129 1.231468 54 V 0.185444 1.244471 55 V 0.195132 1.330528 56 V 0.206792 1.720929 57 V 0.211610 1.642419 58 V 0.224739 1.678883 59 V 0.228396 1.345007 60 V 0.238406 2.262711 61 V 0.239834 1.342939 62 V 0.256816 1.671844 63 V 0.284356 1.908820 64 V 0.316901 2.134020 65 V 0.344926 1.940993 66 V 0.412314 2.084199 67 V 0.414580 2.306777 68 V 0.482693 1.591793 69 V 0.507010 2.120539 70 V 0.527164 1.955135 71 V 0.535601 1.884550 72 V 0.540798 2.627000 73 V 0.559943 2.117033 74 V 0.564685 2.336908 75 V 0.581442 1.864691 76 V 0.596312 2.428200 77 V 0.607635 2.275308 78 V 0.616797 2.488712 79 V 0.637086 2.072866 80 V 0.639006 2.727390 81 V 0.655241 2.555912 82 V 0.686248 2.595892 83 V 0.686549 2.258095 84 V 0.708335 2.306679 85 V 0.730287 2.110505 86 V 0.752589 2.250409 87 V 0.794190 2.417481 88 V 0.802983 2.483150 89 V 0.817738 2.356043 90 V 0.825673 2.815878 91 V 0.838850 2.570429 92 V 0.841881 2.706108 93 V 0.854250 2.520573 94 V 0.856024 2.398303 95 V 0.857284 2.699938 96 V 0.876614 2.743623 97 V 0.888611 2.396611 98 V 0.889500 2.818866 99 V 0.899358 2.612437 100 V 0.919023 2.545507 101 V 0.931548 2.697231 102 V 0.948393 2.792775 103 V 0.962358 2.762708 104 V 0.964050 2.503740 105 V 0.977223 2.597609 106 V 1.008643 2.595915 107 V 1.070069 2.655760 108 V 1.107316 2.604107 109 V 1.108403 2.749578 110 V 1.147202 2.600384 111 V 1.178598 2.470606 112 V 1.195584 2.769831 113 V 1.215934 2.252886 114 V 1.272005 2.385671 115 V 1.284793 2.421370 116 V 1.300878 2.671128 117 V 1.385275 2.960367 118 V 1.393039 2.854086 119 V 1.479624 2.625836 120 V 1.495971 2.645313 121 V 1.503248 2.698776 122 V 1.566465 2.836013 123 V 1.618788 2.806169 124 V 1.636166 2.820494 125 V 1.681341 2.894475 126 V 1.707063 3.007276 127 V 1.707864 2.953001 128 V 1.712531 3.023377 129 V 1.746573 3.099277 130 V 1.749884 3.004563 131 V 1.761733 3.038214 132 V 1.798944 3.075332 133 V 1.834618 3.160424 134 V 1.851491 3.053066 135 V 1.865302 3.147534 136 V 1.878026 3.566518 137 V 1.928308 3.416688 138 V 1.957435 3.268098 139 V 1.959291 3.421988 140 V 1.999321 3.447030 141 V 2.013071 3.952875 142 V 2.026601 3.614266 143 V 2.043209 3.410276 144 V 2.045764 3.629245 145 V 2.059921 3.704473 146 V 2.110503 3.472698 147 V 2.117960 3.452021 148 V 2.137187 3.626207 149 V 2.218586 3.817092 150 V 2.222345 3.630895 151 V 2.245368 3.718338 152 V 2.250939 3.954334 153 V 2.282065 3.635581 154 V 2.285167 3.656069 155 V 2.310645 3.676161 156 V 2.364173 3.797312 157 V 2.417372 3.754904 158 V 2.420579 3.906938 159 V 2.446787 3.920772 160 V 2.454275 3.866002 161 V 2.483784 3.936188 162 V 2.494378 3.967506 163 V 2.546862 4.033790 164 V 2.589886 4.107259 165 V 2.630359 4.334965 166 V 2.667283 4.166696 167 V 2.674616 4.225479 168 V 2.696777 4.184090 169 V 2.699856 4.172211 170 V 2.702999 4.205267 171 V 2.743157 4.380074 172 V 2.819704 4.336330 173 V 2.843540 4.520622 174 V 2.878589 4.677370 175 V 2.888331 4.567137 176 V 2.937284 4.677536 177 V 2.970389 4.504519 178 V 3.145814 5.105368 179 V 4.028666 10.807888 180 V 4.182259 10.211085 181 V 4.204137 10.679782 182 V 4.275298 10.184721 183 V 4.293749 10.399078 184 V 4.418464 10.691724 185 V 4.422060 10.511255 186 V 4.564750 10.565205 187 V 4.570098 10.684284 188 V 4.723817 11.154865 189 V 4.981174 11.893041 Total kinetic energy from orbitals= 4.960199770781D+02 1|1| IMPERIAL COLLEGE-CHWS-293|FOpt|RB3LYP|6-31G(d)|C9H12O2|HYT215|31- Oct-2017|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid= ultrafine pop=full gfprint||Title Card Required||0,1|C,0.6420429617,1. 6855292109,-0.0264560587|C,0.7474818536,1.0615076449,-1.3985590866|C,0 .7471456369,3.6506176173,-1.3963962739|C,0.6418647535,3.0242774644,-0. 0253383902|H,0.5723791521,1.0763803916,0.8707018236|H,0.5720364403,3.6 319083666,0.8728357033|C,-0.4204274681,1.5797409708,-2.2748050039|H,-0 .324681625,1.1696865157,-3.2878308135|C,-0.4206163559,3.1335479708,-2. 2735246144|H,-0.324937165,3.5452967441,-3.2858686029|H,0.7280384014,4. 7438343639,-1.3614228663|H,0.7286545158,-0.0317708227,-1.3654108347|C, 2.0532670662,3.1347815119,-2.0694869348|H,2.118152909,3.5261926365,-3. 0927080256|H,2.9179048595,3.5261791441,-1.5251114221|C,2.053461883,1.5 788031937,-2.0707976454|H,2.1184276557,1.1891342642,-3.0946784481|H,2. 9182088976,1.1867058068,-1.5270993523|O,-1.708860893,1.2122617759,-1.7 895864096|O,-1.7091585384,3.4999114106,-1.7877536923|C,-2.3293655236,2 .3555643391,-1.2364929682|H,-3.3885091159,2.3556590582,-1.521260378|H, -2.2329538614,2.3546957507,-0.1409834853||Version=EM64W-G09RevD.01|Sta te=1-A|HF=-500.5857096|RMSD=6.452e-009|RMSF=2.689e-005|Dipole=0.659004 3,0.0000582,0.0376594|Quadrupole=-0.6950272,-1.3340724,2.0290997,0.001 2653,-1.4612128,-0.0028605|PG=C01 [X(C9H12O2)]||@ One man practicing sportsmanship is far better than 50 preaching it. -- Knute K. Rockne Job cpu time: 0 days 0 hours 6 minutes 30.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 31 16:32:37 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=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: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-19-endo-631.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.6420429617,1.6855292109,-0.0264560587 C,0,0.7474818536,1.0615076449,-1.3985590866 C,0,0.7471456369,3.6506176173,-1.3963962739 C,0,0.6418647535,3.0242774644,-0.0253383902 H,0,0.5723791521,1.0763803916,0.8707018236 H,0,0.5720364403,3.6319083666,0.8728357033 C,0,-0.4204274681,1.5797409708,-2.2748050039 H,0,-0.324681625,1.1696865157,-3.2878308135 C,0,-0.4206163559,3.1335479708,-2.2735246144 H,0,-0.324937165,3.5452967441,-3.2858686029 H,0,0.7280384014,4.7438343639,-1.3614228663 H,0,0.7286545158,-0.0317708227,-1.3654108347 C,0,2.0532670662,3.1347815119,-2.0694869348 H,0,2.118152909,3.5261926365,-3.0927080256 H,0,2.9179048595,3.5261791441,-1.5251114221 C,0,2.053461883,1.5788031937,-2.0707976454 H,0,2.1184276557,1.1891342642,-3.0946784481 H,0,2.9182088976,1.1867058068,-1.5270993523 O,0,-1.708860893,1.2122617759,-1.7895864096 O,0,-1.7091585384,3.4999114106,-1.7877536923 C,0,-2.3293655236,2.3555643391,-1.2364929682 H,0,-3.3885091159,2.3556590582,-1.521260378 H,0,-2.2329538614,2.3546957507,-0.1409834853 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.511 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3387 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0866 calculate D2E/DX2 analytically ! ! R4 R(2,7) 1.5493 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.0939 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.5573 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.511 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.5493 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.0939 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.5573 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0866 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0971 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.5538 calculate D2E/DX2 analytically ! ! R14 R(7,19) 1.425 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.0971 calculate D2E/DX2 analytically ! ! R16 R(9,20) 1.425 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.0974 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.0941 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.556 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.0974 calculate D2E/DX2 analytically ! ! R21 R(16,18) 1.0941 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.4135 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.4135 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.0968 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.0997 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 114.4404 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 121.5122 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 124.0473 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 108.8343 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 112.5824 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 108.2598 calculate D2E/DX2 analytically ! ! A7 A(7,2,12) 109.7826 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 106.0768 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 111.0691 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 108.8349 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 112.5825 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 108.2595 calculate D2E/DX2 analytically ! ! A13 A(9,3,11) 109.7827 calculate D2E/DX2 analytically ! ! A14 A(9,3,13) 106.0765 calculate D2E/DX2 analytically ! ! A15 A(11,3,13) 111.069 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 114.4405 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 124.0473 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 121.5123 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 109.3558 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 109.5188 calculate D2E/DX2 analytically ! ! A21 A(2,7,19) 113.7502 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 111.9964 calculate D2E/DX2 analytically ! ! A23 A(8,7,19) 107.2745 calculate D2E/DX2 analytically ! ! A24 A(9,7,19) 104.9215 calculate D2E/DX2 analytically ! ! A25 A(3,9,7) 109.5187 calculate D2E/DX2 analytically ! ! A26 A(3,9,10) 109.3554 calculate D2E/DX2 analytically ! ! A27 A(3,9,20) 113.751 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 111.9965 calculate D2E/DX2 analytically ! ! A29 A(7,9,20) 104.9214 calculate D2E/DX2 analytically ! ! A30 A(10,9,20) 107.2742 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 109.5385 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 109.2237 calculate D2E/DX2 analytically ! ! A33 A(3,13,16) 109.3728 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 106.8328 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 110.8463 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 110.98 calculate D2E/DX2 analytically ! ! A37 A(2,16,13) 109.3728 calculate D2E/DX2 analytically ! ! A38 A(2,16,17) 109.5384 calculate D2E/DX2 analytically ! ! A39 A(2,16,18) 109.224 calculate D2E/DX2 analytically ! ! A40 A(13,16,17) 110.8462 calculate D2E/DX2 analytically ! ! A41 A(13,16,18) 110.98 calculate D2E/DX2 analytically ! ! A42 A(17,16,18) 106.8328 calculate D2E/DX2 analytically ! ! A43 A(7,19,21) 108.7576 calculate D2E/DX2 analytically ! ! A44 A(9,20,21) 108.7574 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 108.0348 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 108.8078 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 110.5274 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 108.8074 calculate D2E/DX2 analytically ! ! A49 A(20,21,23) 110.5277 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 110.0784 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -57.1264 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -179.0749 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 57.7491 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 122.8247 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) 0.8763 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -122.2997 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) -0.0004 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 179.9496 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -179.9501 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) -0.0002 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) 177.2913 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) 54.2174 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,19) -62.8123 calculate D2E/DX2 analytically ! ! D14 D(12,2,7,8) -59.0759 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) 177.8503 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,19) 60.8205 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 61.0067 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) -62.0671 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,19) -179.0969 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,13) -54.7001 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,17) -176.3716 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,18) 66.9383 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,13) 61.9714 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,17) -59.7001 calculate D2E/DX2 analytically ! ! D25 D(7,2,16,18) -176.3902 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,13) -178.7873 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,17) 59.5412 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,18) -57.1489 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 57.1265 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) -122.8248 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) 179.0755 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,6) -0.8758 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,1) -57.7488 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,6) 122.2998 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,7) -54.2154 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,10) -177.2891 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,20) 62.8147 calculate D2E/DX2 analytically ! ! D38 D(11,3,9,7) -177.8488 calculate D2E/DX2 analytically ! ! D39 D(11,3,9,10) 59.0775 calculate D2E/DX2 analytically ! ! D40 D(11,3,9,20) -60.8187 calculate D2E/DX2 analytically ! ! D41 D(13,3,9,7) 62.0689 calculate D2E/DX2 analytically ! ! D42 D(13,3,9,10) -61.0048 calculate D2E/DX2 analytically ! ! D43 D(13,3,9,20) 179.099 calculate D2E/DX2 analytically ! ! D44 D(4,3,13,14) 176.3729 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,15) -66.937 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,16) 54.7013 calculate D2E/DX2 analytically ! ! D47 D(9,3,13,14) 59.7011 calculate D2E/DX2 analytically ! ! D48 D(9,3,13,15) 176.3911 calculate D2E/DX2 analytically ! ! D49 D(9,3,13,16) -61.9706 calculate D2E/DX2 analytically ! ! D50 D(11,3,13,14) -59.5401 calculate D2E/DX2 analytically ! ! D51 D(11,3,13,15) 57.15 calculate D2E/DX2 analytically ! ! D52 D(11,3,13,16) 178.7883 calculate D2E/DX2 analytically ! ! D53 D(2,7,9,3) -0.0014 calculate D2E/DX2 analytically ! ! D54 D(2,7,9,10) 121.4945 calculate D2E/DX2 analytically ! ! D55 D(2,7,9,20) -122.4604 calculate D2E/DX2 analytically ! ! D56 D(8,7,9,3) -121.4978 calculate D2E/DX2 analytically ! ! D57 D(8,7,9,10) -0.0019 calculate D2E/DX2 analytically ! ! D58 D(8,7,9,20) 116.0432 calculate D2E/DX2 analytically ! ! D59 D(19,7,9,3) 122.4567 calculate D2E/DX2 analytically ! ! D60 D(19,7,9,10) -116.0474 calculate D2E/DX2 analytically ! ! D61 D(19,7,9,20) -0.0023 calculate D2E/DX2 analytically ! ! D62 D(2,7,19,21) 106.8098 calculate D2E/DX2 analytically ! ! D63 D(8,7,19,21) -132.1233 calculate D2E/DX2 analytically ! ! D64 D(9,7,19,21) -12.8616 calculate D2E/DX2 analytically ! ! D65 D(3,9,20,21) -106.8063 calculate D2E/DX2 analytically ! ! D66 D(7,9,20,21) 12.8654 calculate D2E/DX2 analytically ! ! D67 D(10,9,20,21) 132.127 calculate D2E/DX2 analytically ! ! D68 D(3,13,16,2) -0.0008 calculate D2E/DX2 analytically ! ! D69 D(3,13,16,17) 120.8788 calculate D2E/DX2 analytically ! ! D70 D(3,13,16,18) -120.574 calculate D2E/DX2 analytically ! ! D71 D(14,13,16,2) -120.8806 calculate D2E/DX2 analytically ! ! D72 D(14,13,16,17) -0.001 calculate D2E/DX2 analytically ! ! D73 D(14,13,16,18) 118.5462 calculate D2E/DX2 analytically ! ! D74 D(15,13,16,2) 120.572 calculate D2E/DX2 analytically ! ! D75 D(15,13,16,17) -118.5484 calculate D2E/DX2 analytically ! ! D76 D(15,13,16,18) -0.0011 calculate D2E/DX2 analytically ! ! D77 D(7,19,21,20) 21.477 calculate D2E/DX2 analytically ! ! D78 D(7,19,21,22) 139.4503 calculate D2E/DX2 analytically ! ! D79 D(7,19,21,23) -99.5668 calculate D2E/DX2 analytically ! ! D80 D(9,20,21,19) -21.4786 calculate D2E/DX2 analytically ! ! D81 D(9,20,21,22) -139.4521 calculate D2E/DX2 analytically ! ! D82 D(9,20,21,23) 99.565 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 0.642043 1.685529 -0.026456 2 6 0 0.747482 1.061508 -1.398559 3 6 0 0.747146 3.650618 -1.396396 4 6 0 0.641865 3.024277 -0.025338 5 1 0 0.572379 1.076380 0.870702 6 1 0 0.572036 3.631908 0.872836 7 6 0 -0.420427 1.579741 -2.274805 8 1 0 -0.324682 1.169687 -3.287831 9 6 0 -0.420616 3.133548 -2.273525 10 1 0 -0.324937 3.545297 -3.285869 11 1 0 0.728038 4.743834 -1.361423 12 1 0 0.728655 -0.031771 -1.365411 13 6 0 2.053267 3.134782 -2.069487 14 1 0 2.118153 3.526193 -3.092708 15 1 0 2.917905 3.526179 -1.525111 16 6 0 2.053462 1.578803 -2.070798 17 1 0 2.118428 1.189134 -3.094678 18 1 0 2.918209 1.186706 -1.527099 19 8 0 -1.708861 1.212262 -1.789586 20 8 0 -1.709159 3.499911 -1.787754 21 6 0 -2.329366 2.355564 -1.236493 22 1 0 -3.388509 2.355659 -1.521260 23 1 0 -2.232954 2.354696 -0.140983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511022 0.000000 3 C 2.397781 2.589111 0.000000 4 C 1.338749 2.397781 1.511021 0.000000 5 H 1.086650 2.276055 3.434672 2.145232 0.000000 6 H 2.145232 3.434673 2.276055 1.086650 2.555529 7 C 2.488997 1.549318 2.534435 2.876674 3.336653 8 H 3.440525 2.174991 3.298690 3.875252 4.255211 9 C 2.876686 2.534437 1.549317 2.489005 3.886404 10 H 3.875249 3.298671 2.174985 3.440527 4.917093 11 H 3.338078 3.682565 1.093943 2.179317 4.296141 12 H 2.179317 1.093943 3.682565 3.338077 2.500524 13 C 2.875041 2.540410 1.557270 2.486526 3.882622 14 H 3.868959 3.289917 2.184632 3.440945 4.909136 15 H 3.288390 3.286542 2.178130 2.771567 4.152460 16 C 2.486529 1.557268 2.540412 2.875049 3.331434 17 H 3.440946 2.184629 3.289905 3.868958 4.257607 18 H 2.771586 2.178131 3.286558 3.288419 3.356269 19 O 2.976468 2.491836 3.483123 3.452808 3.507086 20 O 3.452868 3.483155 2.491847 2.976516 4.259848 21 C 3.277561 3.341832 3.341804 3.277542 3.807454 22 H 4.350731 4.335471 4.335453 4.350718 4.800695 23 H 2.954066 3.483795 3.483743 2.954030 3.244609 6 7 8 9 10 6 H 0.000000 7 C 3.886389 0.000000 8 H 4.917091 1.097057 0.000000 9 C 3.336661 1.553808 2.212413 0.000000 10 H 4.255219 2.212414 2.375611 1.097056 0.000000 11 H 2.500525 3.487797 4.194496 2.178155 2.499748 12 H 4.296140 2.178155 2.499743 3.487798 4.194476 13 C 3.331432 2.929073 3.316715 2.482284 2.702584 14 H 4.257604 3.301822 3.399799 2.696401 2.450789 15 H 3.356252 3.936385 4.378882 3.443836 3.690075 16 C 3.882633 2.482287 2.702612 2.929060 3.316666 17 H 4.909138 2.696396 2.450810 3.301785 3.399719 18 H 4.152497 3.443840 3.690095 3.936381 4.378837 19 O 4.259774 1.424970 2.040221 2.363284 3.097928 20 O 3.507137 2.363282 3.097895 1.424969 2.040215 21 C 3.807421 2.307388 3.103716 2.307383 3.103729 22 H 4.800670 3.159017 3.730193 3.159019 3.730222 23 H 3.244545 2.904996 3.866316 2.904980 3.866311 11 12 13 14 15 11 H 0.000000 12 H 4.775607 0.000000 13 C 2.201508 3.503909 0.000000 14 H 2.532275 4.192060 1.097449 0.000000 15 H 2.510975 4.180590 1.094137 1.759819 0.000000 16 C 3.503910 2.201507 1.555979 2.200184 2.199388 17 H 4.192046 2.532281 2.200183 2.337059 2.926514 18 H 4.180605 2.510971 2.199388 2.926503 2.339474 19 O 4.312054 2.769300 4.234151 4.658158 5.179877 20 O 2.769302 4.312086 3.790586 4.043749 4.634586 21 C 3.881644 3.881685 4.528634 4.959468 5.384003 22 H 4.761816 4.761843 5.524537 5.844906 6.414124 23 H 3.995614 3.995694 4.764383 5.386763 5.460726 16 17 18 19 20 16 C 0.000000 17 H 1.097449 0.000000 18 H 1.094137 1.759818 0.000000 19 O 3.790581 4.043753 4.634580 0.000000 20 O 4.234157 4.658128 5.179903 2.287650 0.000000 21 C 4.528642 4.959463 5.384024 1.413534 1.413533 22 H 5.524540 5.844893 6.414139 2.049530 2.049524 23 H 4.764405 5.386777 5.460769 2.073094 2.073097 21 22 23 21 C 0.000000 22 H 1.096758 0.000000 23 H 1.099744 1.800131 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 -0.632229 0.669419 1.479881 2 6 0 -0.731388 1.294557 0.107818 3 6 0 -0.731360 -1.294553 0.107897 4 6 0 -0.632210 -0.669330 1.479921 5 1 0 -0.566554 1.277837 2.377836 6 1 0 -0.566516 -1.277692 2.377912 7 6 0 0.440414 0.776891 -0.763553 8 1 0 0.349299 1.187772 -1.776670 9 6 0 0.440418 -0.776917 -0.763523 10 1 0 0.349272 -1.187839 -1.776621 11 1 0 -0.712537 -2.387800 0.142075 12 1 0 -0.712584 2.387807 0.141932 13 6 0 -2.034364 -0.778020 -0.570680 14 1 0 -2.094665 -1.168600 -1.594499 15 1 0 -2.901500 -1.169753 -0.030537 16 6 0 -2.034373 0.777959 -0.570738 17 1 0 -2.094661 1.168460 -1.594587 18 1 0 -2.901526 1.169721 -0.030641 19 8 0 1.726681 1.143826 -0.272215 20 8 0 1.726707 -1.143824 -0.272224 21 6 0 2.344546 0.000005 0.282759 22 1 0 3.404967 0.000013 0.002786 23 1 0 2.243179 0.000003 1.377821 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406868 1.1622978 1.0592411 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.194739563138 1.265018084368 2.796570179175 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 -1.194739563138 1.265018084368 2.796570179175 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 -1.194739563138 1.265018084368 2.796570179175 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.194739563138 1.265018084368 2.796570179175 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.382122572386 2.446358992315 0.203747373022 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -1.382122572386 2.446358992315 0.203747373022 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -1.382122572386 2.446358992315 0.203747373022 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.382122572386 2.446358992315 0.203747373022 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -1.382069959573 -2.446351529237 0.203895255908 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -1.382069959573 -2.446351529237 0.203895255908 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -1.382069959573 -2.446351529237 0.203895255908 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -1.382069959573 -2.446351529237 0.203895255908 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -1.194704111966 -1.264850378165 2.796645444920 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 -1.194704111966 -1.264850378165 2.796645444920 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 -1.194704111966 -1.264850378165 2.796645444920 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -1.194704111966 -1.264850378165 2.796645444920 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -1.070632097474 2.414761407247 4.493457959340 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 -1.070632097474 2.414761407247 4.493457959340 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -1.070559644951 -2.414488314695 4.493602353519 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 -1.070559644951 -2.414488314695 4.493602353519 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 0.832261349293 1.468110950216 -1.442905193026 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 22 SP 3 bf 66 - 69 0.832261349293 1.468110950216 -1.442905193026 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 23 SP 1 bf 70 - 73 0.832261349293 1.468110950216 -1.442905193026 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 0.832261349293 1.468110950216 -1.442905193026 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 0.660079115440 2.244564215122 -3.357420476173 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 0.660079115440 2.244564215122 -3.357420476173 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 27 S 6 bf 82 - 82 0.832268722494 -1.468159761281 -1.442849780602 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 28 SP 3 bf 83 - 86 0.832268722494 -1.468159761281 -1.442849780602 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 29 SP 1 bf 87 - 90 0.832268722494 -1.468159761281 -1.442849780602 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 30 D 1 bf 91 - 96 0.832268722494 -1.468159761281 -1.442849780602 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 0.660027516193 -2.244690071094 -3.357327295909 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 0.660027516193 -2.244690071094 -3.357327295909 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -1.346500107959 -4.512288609684 0.268483571093 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 -1.346500107959 -4.512288609684 0.268483571093 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -1.346589536330 4.512300529009 0.268213354558 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 -1.346589536330 4.512300529009 0.268213354558 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 37 S 6 bf 103 - 103 -3.844390073160 -1.470245099303 -1.078428239374 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 38 SP 3 bf 104 - 107 -3.844390073160 -1.470245099303 -1.078428239374 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 39 SP 1 bf 108 - 111 -3.844390073160 -1.470245099303 -1.078428239374 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 40 D 1 bf 112 - 117 -3.844390073160 -1.470245099303 -1.078428239374 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 41 S 3 bf 118 - 118 -3.958343464214 -2.208333208309 -3.013166081855 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 42 S 1 bf 119 - 119 -3.958343464214 -2.208333208309 -3.013166081855 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 43 S 3 bf 120 - 120 -5.483040933998 -2.210513101295 -0.057705697104 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 44 S 1 bf 121 - 121 -5.483040933998 -2.210513101295 -0.057705697104 0.1612777588D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 -3.844407918084 1.470128855002 -1.078537694568 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 46 SP 3 bf 123 - 126 -3.844407918084 1.470128855002 -1.078537694568 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 47 SP 1 bf 127 - 130 -3.844407918084 1.470128855002 -1.078537694568 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 -3.844407918084 1.470128855002 -1.078537694568 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 49 S 3 bf 137 - 137 -3.958336491487 2.208068669043 -3.013333641770 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 50 S 1 bf 138 - 138 -3.958336491487 2.208068669043 -3.013333641770 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 -5.483088637431 2.210452430070 -0.057902914895 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 -5.483088637431 2.210452430070 -0.057902914895 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 3.262954869970 2.161517808430 -0.514411009440 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O19 Shell 54 SP 3 bf 142 - 145 3.262954869970 2.161517808430 -0.514411009440 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O19 Shell 55 SP 1 bf 146 - 149 3.262954869970 2.161517808430 -0.514411009440 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 3.262954869970 2.161517808430 -0.514411009440 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 3.263003114047 -2.161514912725 -0.514428248377 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O20 Shell 58 SP 3 bf 157 - 160 3.263003114047 -2.161514912725 -0.514428248377 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O20 Shell 59 SP 1 bf 161 - 164 3.263003114047 -2.161514912725 -0.514428248377 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 3.263003114047 -2.161514912725 -0.514428248377 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 4.430549333196 0.000008729217 0.534336689338 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C21 Shell 62 SP 3 bf 172 - 175 4.430549333196 0.000008729217 0.534336689338 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C21 Shell 63 SP 1 bf 176 - 179 4.430549333196 0.000008729217 0.534336689338 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 4.430549333196 0.000008729217 0.534336689338 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 6.434454512666 0.000024912576 0.005263835767 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 6.434454512666 0.000024912576 0.005263835767 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 4.238994657351 0.000004917565 2.603704887211 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 4.238994657351 0.000004917565 2.603704887211 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 674.9066519198 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: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-19-endo-631.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) = -500.585709602 A.U. after 1 cycles NFock= 1 Conv=0.69D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 7.50D+01 3.70D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.39D+01 7.78D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.26D-01 5.76D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 3.89D-04 2.18D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 5.61D-07 9.30D-05. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.19D-10 2.61D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.35D-13 8.48D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 2.75D-16 2.49D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 403 with 72 vectors. Isotropic polarizability for W= 0.000000 88.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14800 -19.14800 -10.27034 -10.23773 -10.23754 Alpha occ. eigenvalues -- -10.19232 -10.19229 -10.18888 -10.18870 -10.18219 Alpha occ. eigenvalues -- -10.18134 -1.07900 -0.98864 -0.86326 -0.75195 Alpha occ. eigenvalues -- -0.75089 -0.74210 -0.63941 -0.61384 -0.59422 Alpha occ. eigenvalues -- -0.59284 -0.52868 -0.49917 -0.49711 -0.48278 Alpha occ. eigenvalues -- -0.46344 -0.43817 -0.42541 -0.41012 -0.40008 Alpha occ. eigenvalues -- -0.39243 -0.38053 -0.37714 -0.34871 -0.34494 Alpha occ. eigenvalues -- -0.32557 -0.30906 -0.30232 -0.26194 -0.25765 Alpha occ. eigenvalues -- -0.23218 Alpha virt. eigenvalues -- 0.01747 0.07617 0.09739 0.11676 0.12680 Alpha virt. eigenvalues -- 0.13942 0.14529 0.14550 0.16194 0.16358 Alpha virt. eigenvalues -- 0.16520 0.18413 0.18544 0.19513 0.20679 Alpha virt. eigenvalues -- 0.21161 0.22474 0.22840 0.23841 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 0.70833 0.73029 0.75259 Alpha virt. eigenvalues -- 0.79419 0.80298 0.81774 0.82567 0.83885 Alpha virt. eigenvalues -- 0.84188 0.85425 0.85602 0.85728 0.87661 Alpha virt. eigenvalues -- 0.88861 0.88950 0.89936 0.91902 0.93155 Alpha virt. eigenvalues -- 0.94839 0.96236 0.96405 0.97722 1.00864 Alpha virt. eigenvalues -- 1.07007 1.10732 1.10840 1.14720 1.17860 Alpha virt. eigenvalues -- 1.19558 1.21593 1.27200 1.28479 1.30088 Alpha virt. eigenvalues -- 1.38527 1.39304 1.47962 1.49597 1.50325 Alpha virt. eigenvalues -- 1.56646 1.61879 1.63617 1.68134 1.70706 Alpha virt. eigenvalues -- 1.70786 1.71253 1.74657 1.74988 1.76173 Alpha virt. eigenvalues -- 1.79894 1.83462 1.85149 1.86530 1.87803 Alpha virt. eigenvalues -- 1.92831 1.95743 1.95929 1.99932 2.01307 Alpha virt. eigenvalues -- 2.02660 2.04321 2.04576 2.05992 2.11050 Alpha virt. eigenvalues -- 2.11796 2.13719 2.21859 2.22234 2.24537 Alpha virt. eigenvalues -- 2.25094 2.28207 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 -0.00005 -0.00012 -0.00020 2 2S -0.00001 -0.00006 -0.00010 -0.00028 -0.00057 3 2PX -0.00003 0.00002 -0.00006 -0.00001 0.00003 4 2PY 0.00000 0.00004 0.00003 0.00007 -0.00006 5 2PZ 0.00002 0.00000 0.00000 0.00016 0.00023 6 3S 0.00011 0.00024 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-0.000137 -0.005661 6 H 0.000063 0.000019 0.002309 -0.000173 -0.005661 -0.000137 7 C 4.892630 0.365725 0.331143 -0.034797 0.005480 -0.037270 8 H 0.365725 0.627301 -0.034798 -0.005568 -0.000193 -0.003932 9 C 0.331143 -0.034798 4.892629 0.365726 -0.037270 0.005480 10 H -0.034797 -0.005568 0.365726 0.627299 -0.003932 -0.000193 11 H 0.005480 -0.000193 -0.037270 -0.003932 0.606830 0.000001 12 H -0.037270 -0.003932 0.005480 -0.000193 0.000001 0.606830 13 C -0.016249 0.000491 -0.033794 0.000160 -0.036562 0.005288 14 H 0.001435 -0.000441 -0.005205 0.006535 -0.001859 -0.000157 15 H 0.000220 0.000020 0.003783 -0.000230 -0.002562 -0.000133 16 C -0.033795 0.000160 -0.016249 0.000491 0.005288 -0.036562 17 H -0.005205 0.006535 0.001435 -0.000441 -0.000157 -0.001858 18 H 0.003783 -0.000230 0.000220 0.000020 -0.000133 -0.002562 19 O 0.246286 -0.041649 -0.036360 0.002296 -0.000065 0.000432 20 O -0.036361 0.002296 0.246287 -0.041649 0.000432 -0.000065 21 C -0.059602 0.006308 -0.059601 0.006309 -0.000365 -0.000365 22 H 0.003252 0.000260 0.003253 0.000260 -0.000004 -0.000004 23 H 0.001236 -0.000527 0.001235 -0.000527 0.000090 0.000090 13 14 15 16 17 18 1 C -0.030771 0.000968 0.002201 -0.029883 0.005205 -0.004543 2 C -0.043914 0.001133 0.001518 0.327552 -0.036319 -0.025572 3 C 0.327551 -0.036318 -0.025572 -0.043914 0.001133 0.001518 4 C -0.029884 0.005205 -0.004543 -0.030771 0.000968 0.002201 5 H -0.000116 0.000018 -0.000009 0.003026 -0.000170 0.000506 6 H 0.003026 -0.000170 0.000506 -0.000116 0.000018 -0.000009 7 C -0.016249 0.001435 0.000220 -0.033795 -0.005205 0.003783 8 H 0.000491 -0.000441 0.000020 0.000160 0.006535 -0.000230 9 C -0.033794 -0.005205 0.003783 -0.016249 0.001435 0.000220 10 H 0.000160 0.006535 -0.000230 0.000491 -0.000441 0.000020 11 H -0.036562 -0.001859 -0.002562 0.005288 -0.000157 -0.000133 12 H 0.005288 -0.000157 -0.000133 -0.036562 -0.001858 -0.002562 13 C 5.111682 0.360620 0.367222 0.351543 -0.032473 -0.030269 14 H 0.360620 0.605967 -0.036783 -0.032473 -0.008683 0.004279 15 H 0.367222 -0.036783 0.583397 -0.030269 0.004279 -0.009863 16 C 0.351543 -0.032473 -0.030269 5.111679 0.360621 0.367223 17 H -0.032473 -0.008683 0.004279 0.360621 0.605968 -0.036783 18 H -0.030269 0.004279 -0.009863 0.367223 -0.036783 0.583397 19 O 0.000215 0.000001 0.000001 0.002811 0.000069 -0.000061 20 O 0.002811 0.000069 -0.000061 0.000215 0.000001 0.000001 21 C -0.000047 -0.000008 0.000002 -0.000047 -0.000008 0.000002 22 H 0.000014 0.000000 0.000000 0.000014 0.000000 0.000000 23 H -0.000086 -0.000003 0.000001 -0.000086 -0.000003 0.000001 19 20 21 22 23 1 C 0.005345 -0.000935 0.001171 0.000368 0.001422 2 C -0.049862 0.000024 0.000408 -0.000444 0.002649 3 C 0.000023 -0.049861 0.000408 -0.000444 0.002649 4 C -0.000936 0.005343 0.001171 0.000368 0.001423 5 H 0.000132 -0.000027 -0.000082 -0.000003 0.000313 6 H -0.000027 0.000132 -0.000082 -0.000003 0.000313 7 C 0.246286 -0.036361 -0.059602 0.003252 0.001236 8 H -0.041649 0.002296 0.006308 0.000260 -0.000527 9 C -0.036360 0.246287 -0.059601 0.003253 0.001235 10 H 0.002296 -0.041649 0.006309 0.000260 -0.000527 11 H -0.000065 0.000432 -0.000365 -0.000004 0.000090 12 H 0.000432 -0.000065 -0.000365 -0.000004 0.000090 13 C 0.000215 0.002811 -0.000047 0.000014 -0.000086 14 H 0.000001 0.000069 -0.000008 0.000000 -0.000003 15 H 0.000001 -0.000061 0.000002 0.000000 0.000001 16 C 0.002811 0.000215 -0.000047 0.000014 -0.000086 17 H 0.000069 0.000001 -0.000008 0.000000 -0.000003 18 H -0.000061 0.000001 0.000002 0.000000 0.000001 19 O 8.247641 -0.048661 0.264797 -0.034084 -0.049627 20 O -0.048661 8.247636 0.264798 -0.034085 -0.049625 21 C 0.264797 0.264798 4.639605 0.364983 0.358832 22 H -0.034084 -0.034085 0.364983 0.627350 -0.069857 23 H -0.049627 -0.049625 0.358832 -0.069857 0.673620 Mulliken charges: 1 1 C -0.113994 2 C -0.147983 3 C -0.147984 4 C -0.114001 5 H 0.131078 6 H 0.131078 7 C 0.129724 8 H 0.133402 9 C 0.129724 10 H 0.133402 11 H 0.131865 12 H 0.131865 13 C -0.276459 14 H 0.135870 15 H 0.146875 16 C -0.276459 17 H 0.135870 18 H 0.146875 19 O -0.508717 20 O -0.508716 21 C 0.211412 22 H 0.138806 23 H 0.126467 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.017084 2 C -0.016117 3 C -0.016119 4 C 0.017076 7 C 0.263125 9 C 0.263126 13 C 0.006286 16 C 0.006286 19 O -0.508717 20 O -0.508716 21 C 0.476685 APT charges: 1 1 C -0.035098 2 C 0.049088 3 C 0.049081 4 C -0.035104 5 H 0.011830 6 H 0.011831 7 C 0.434932 8 H -0.070863 9 C 0.434935 10 H -0.070859 11 H -0.043182 12 H -0.043183 13 C 0.091033 14 H -0.042335 15 H -0.040329 16 C 0.091033 17 H -0.042335 18 H -0.040329 19 O -0.688287 20 O -0.688287 21 C 0.839481 22 H -0.079990 23 H -0.093061 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.023268 2 C 0.005904 3 C 0.005898 4 C -0.023272 7 C 0.364069 9 C 0.364076 13 C 0.008369 16 C 0.008369 19 O -0.688287 20 O -0.688287 21 C 0.666429 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= 0.0001 ZZZ= -1.2828 XYY= -6.8158 XXY= 0.0003 XXZ= 3.2842 XZZ= 5.0456 YZZ= 0.0000 YYZ= 1.6155 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -894.7021 YYYY= -445.6100 ZZZZ= -349.6684 XXXY= 0.0005 XXXZ= 5.4140 YYYX= -0.0005 YYYZ= 0.0004 ZZZX= -2.3191 ZZZY= 0.0000 XXYY= -250.0531 XXZZ= -222.8156 YYZZ= -128.5711 XXYZ= -0.0002 YYXZ= -0.8283 ZZXY= 0.0001 N-N= 6.749066519198D+02 E-N=-2.515053836136D+03 KE= 4.960199779998D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.148004 29.025978 2 O -19.147999 29.025869 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 15.885560 8 O -10.188883 15.882878 9 O -10.188703 15.889439 10 O -10.182187 15.875087 11 O -10.181336 15.888670 12 O -1.079004 2.271090 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 1.385346 22 O -0.528678 1.004351 23 O -0.499175 1.573287 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 1.185420 29 O -0.410119 1.247952 30 O -0.400081 1.349451 31 O -0.392427 1.552670 32 O -0.380534 1.272571 33 O -0.377141 1.418581 34 O -0.348714 1.567187 35 O -0.344940 1.574100 36 O -0.325571 2.237083 37 O -0.309059 1.459702 38 O -0.302317 1.580024 39 O -0.261941 1.612206 40 O -0.257652 2.138171 41 O -0.232181 1.732968 42 V 0.017469 1.384898 43 V 0.076171 0.907067 44 V 0.097385 1.288849 45 V 0.116761 0.925706 46 V 0.126804 1.647524 47 V 0.139419 1.036994 48 V 0.145294 1.227537 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 0.184129 1.231468 54 V 0.185444 1.244471 55 V 0.195132 1.330528 56 V 0.206792 1.720929 57 V 0.211610 1.642420 58 V 0.224739 1.678883 59 V 0.228396 1.345007 60 V 0.238406 2.262711 61 V 0.239834 1.342939 62 V 0.256816 1.671844 63 V 0.284356 1.908820 64 V 0.316901 2.134020 65 V 0.344926 1.940993 66 V 0.412314 2.084196 67 V 0.414580 2.306781 68 V 0.482693 1.591793 69 V 0.507010 2.120539 70 V 0.527164 1.955135 71 V 0.535601 1.884550 72 V 0.540798 2.627000 73 V 0.559943 2.117033 74 V 0.564685 2.336908 75 V 0.581442 1.864691 76 V 0.596312 2.428200 77 V 0.607635 2.275308 78 V 0.616797 2.488712 79 V 0.637086 2.072866 80 V 0.639006 2.727390 81 V 0.655241 2.555912 82 V 0.686248 2.595892 83 V 0.686549 2.258095 84 V 0.708335 2.306679 85 V 0.730287 2.110505 86 V 0.752589 2.250409 87 V 0.794190 2.417481 88 V 0.802983 2.483150 89 V 0.817738 2.356043 90 V 0.825673 2.815878 91 V 0.838850 2.570429 92 V 0.841881 2.706108 93 V 0.854250 2.520573 94 V 0.856024 2.398304 95 V 0.857284 2.699938 96 V 0.876614 2.743623 97 V 0.888611 2.396611 98 V 0.889500 2.818866 99 V 0.899358 2.612437 100 V 0.919023 2.545507 101 V 0.931548 2.697231 102 V 0.948393 2.792775 103 V 0.962358 2.762709 104 V 0.964050 2.503740 105 V 0.977223 2.597609 106 V 1.008643 2.595915 107 V 1.070069 2.655760 108 V 1.107316 2.604107 109 V 1.108403 2.749578 110 V 1.147202 2.600384 111 V 1.178598 2.470606 112 V 1.195584 2.769831 113 V 1.215934 2.252885 114 V 1.272005 2.385671 115 V 1.284793 2.421370 116 V 1.300878 2.671128 117 V 1.385275 2.960367 118 V 1.393039 2.854086 119 V 1.479624 2.625836 120 V 1.495971 2.645313 121 V 1.503248 2.698776 122 V 1.566465 2.836013 123 V 1.618788 2.806169 124 V 1.636166 2.820494 125 V 1.681341 2.894475 126 V 1.707063 3.007276 127 V 1.707864 2.953001 128 V 1.712531 3.023377 129 V 1.746573 3.099277 130 V 1.749884 3.004563 131 V 1.761733 3.038214 132 V 1.798944 3.075332 133 V 1.834618 3.160424 134 V 1.851491 3.053066 135 V 1.865302 3.147534 136 V 1.878026 3.566518 137 V 1.928308 3.416688 138 V 1.957435 3.268098 139 V 1.959291 3.421988 140 V 1.999321 3.447030 141 V 2.013071 3.952875 142 V 2.026601 3.614266 143 V 2.043209 3.410276 144 V 2.045764 3.629245 145 V 2.059921 3.704473 146 V 2.110503 3.472698 147 V 2.117960 3.452021 148 V 2.137187 3.626207 149 V 2.218586 3.817092 150 V 2.222345 3.630895 151 V 2.245368 3.718338 152 V 2.250939 3.954334 153 V 2.282065 3.635581 154 V 2.285167 3.656069 155 V 2.310645 3.676161 156 V 2.364173 3.797312 157 V 2.417372 3.754904 158 V 2.420579 3.906938 159 V 2.446787 3.920773 160 V 2.454275 3.866002 161 V 2.483784 3.936188 162 V 2.494378 3.967506 163 V 2.546862 4.033789 164 V 2.589886 4.107259 165 V 2.630359 4.334965 166 V 2.667283 4.166696 167 V 2.674616 4.225479 168 V 2.696777 4.184090 169 V 2.699856 4.172211 170 V 2.702999 4.205267 171 V 2.743157 4.380074 172 V 2.819704 4.336330 173 V 2.843540 4.520622 174 V 2.878589 4.677370 175 V 2.888331 4.567137 176 V 2.937284 4.677536 177 V 2.970389 4.504519 178 V 3.145814 5.105368 179 V 4.028666 10.807888 180 V 4.182259 10.211085 181 V 4.204137 10.679782 182 V 4.275298 10.184721 183 V 4.293749 10.399078 184 V 4.418464 10.691723 185 V 4.422060 10.511255 186 V 4.564750 10.565205 187 V 4.570098 10.684284 188 V 4.723817 11.154865 189 V 4.981175 11.893041 Total kinetic energy from orbitals= 4.960199779998D+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 --- -5.8835 -0.0006 -0.0006 0.0007 8.7531 9.7013 Low frequencies --- 82.0108 179.8763 221.6563 Diagonal vibrational polarizability: 11.8384171 3.6653476 7.4607308 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 -- 82.0106 179.8716 221.6559 Red. masses -- 4.7992 2.3097 1.8454 Frc consts -- 0.0190 0.0440 0.0534 IR Inten -- 0.0565 6.1517 0.0037 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.12 -0.03 0.07 0.00 -0.02 -0.03 -0.07 0.02 2 6 -0.06 0.03 -0.07 0.03 0.00 -0.02 0.00 -0.01 0.04 3 6 0.06 0.03 0.07 0.03 0.00 -0.02 0.00 -0.01 -0.04 4 6 0.06 0.12 0.03 0.07 0.00 -0.02 0.03 -0.07 -0.02 5 1 -0.10 0.17 -0.07 0.10 0.00 -0.02 -0.04 -0.09 0.04 6 1 0.10 0.17 0.07 0.10 0.00 -0.02 0.04 -0.09 -0.04 7 6 0.03 0.04 0.05 0.00 0.00 -0.05 0.01 0.04 0.02 8 1 0.18 0.10 0.05 0.00 0.02 -0.04 -0.03 0.06 0.03 9 6 -0.03 0.04 -0.05 0.00 0.00 -0.05 -0.01 0.04 -0.02 10 1 -0.18 0.10 -0.05 0.00 -0.02 -0.04 0.03 0.06 -0.03 11 1 0.12 0.04 0.13 0.03 0.00 -0.02 0.01 -0.01 -0.08 12 1 -0.12 0.04 -0.13 0.03 0.00 -0.02 -0.01 -0.01 0.08 13 6 0.00 -0.07 0.11 -0.01 0.00 0.05 -0.08 0.00 0.13 14 1 -0.10 -0.22 0.17 -0.06 0.00 0.05 -0.38 -0.17 0.22 15 1 0.05 0.00 0.25 0.02 0.00 0.09 0.01 0.19 0.42 16 6 0.00 -0.07 -0.11 -0.01 0.00 0.05 0.08 0.00 -0.13 17 1 0.10 -0.22 -0.17 -0.06 0.00 0.05 0.38 -0.17 -0.22 18 1 -0.05 0.00 -0.25 0.02 0.00 0.09 -0.01 0.19 -0.42 19 8 -0.04 -0.03 0.28 0.02 -0.02 -0.07 0.03 0.02 -0.05 20 8 0.04 -0.03 -0.28 0.02 0.02 -0.07 -0.03 0.02 0.05 21 6 0.00 -0.15 0.00 -0.19 0.00 0.21 0.00 0.03 0.00 22 1 0.00 -0.06 0.00 -0.09 0.00 0.62 0.00 -0.01 0.00 23 1 0.00 -0.40 0.00 -0.64 0.00 0.16 0.00 0.07 0.00 4 5 6 A A A Frequencies -- 223.0793 340.8105 349.4033 Red. masses -- 4.2793 4.5558 2.5006 Frc consts -- 0.1255 0.3118 0.1799 IR Inten -- 5.9137 0.1465 1.0231 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.00 -0.12 -0.04 0.06 0.03 0.12 0.00 0.07 2 6 -0.02 0.00 -0.11 -0.06 0.05 0.04 -0.03 0.00 0.07 3 6 -0.02 0.00 -0.11 0.06 0.05 -0.04 -0.03 0.00 0.07 4 6 0.20 0.00 -0.12 0.04 0.06 -0.03 0.12 0.00 0.07 5 1 0.44 0.00 -0.14 -0.09 0.03 0.05 0.37 0.00 0.05 6 1 0.44 0.00 -0.14 0.09 0.03 -0.05 0.37 0.00 0.05 7 6 0.00 0.00 -0.06 0.06 0.18 0.05 -0.08 0.01 0.04 8 1 0.14 0.01 -0.07 0.05 0.27 0.09 -0.12 0.00 0.04 9 6 0.00 0.00 -0.06 -0.06 0.18 -0.05 -0.08 -0.01 0.04 10 1 0.14 -0.01 -0.07 -0.05 0.27 -0.09 -0.12 0.00 0.04 11 1 -0.02 0.00 -0.12 0.29 0.06 -0.03 -0.04 0.00 0.08 12 1 -0.02 0.00 -0.12 -0.29 0.06 0.03 -0.04 0.00 0.08 13 6 -0.09 0.00 0.04 0.04 -0.16 -0.04 0.09 0.00 -0.13 14 1 -0.21 0.00 0.05 0.16 -0.12 -0.06 0.34 0.00 -0.15 15 1 -0.02 0.00 0.14 0.04 -0.26 -0.12 -0.05 0.00 -0.35 16 6 -0.09 0.00 0.04 -0.04 -0.16 0.04 0.09 0.00 -0.13 17 1 -0.21 0.00 0.04 -0.16 -0.12 0.06 0.34 0.00 -0.15 18 1 -0.02 0.00 0.14 -0.04 -0.26 0.12 -0.05 0.00 -0.35 19 8 -0.10 0.02 0.19 0.21 -0.04 -0.10 -0.07 0.00 -0.01 20 8 -0.10 -0.02 0.20 -0.21 -0.04 0.10 -0.07 0.00 -0.01 21 6 0.01 0.00 0.04 0.00 -0.12 0.00 -0.08 0.00 -0.02 22 1 -0.04 0.00 -0.19 0.00 -0.32 0.00 -0.08 0.00 -0.02 23 1 0.25 0.00 0.06 0.00 -0.02 0.00 -0.07 0.00 -0.02 7 8 9 A A A Frequencies -- 408.3577 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 0.26 -0.03 -0.05 -0.03 0.00 0.00 0.14 0.16 0.14 2 6 0.13 -0.05 -0.05 0.15 0.02 -0.01 -0.03 0.05 0.16 3 6 -0.13 -0.05 0.05 0.15 -0.02 -0.01 0.03 0.05 -0.16 4 6 -0.26 -0.03 0.05 -0.03 0.00 0.00 -0.14 0.16 -0.14 5 1 0.52 0.00 -0.09 -0.49 0.00 0.03 0.29 0.03 0.22 6 1 -0.52 0.00 0.09 -0.49 0.00 0.03 -0.29 0.03 -0.22 7 6 0.08 0.07 -0.05 -0.03 0.00 -0.10 -0.09 -0.04 0.08 8 1 0.15 0.04 -0.06 -0.04 0.04 -0.09 -0.21 0.03 0.12 9 6 -0.08 0.07 0.05 -0.03 0.00 -0.10 0.09 -0.04 -0.08 10 1 -0.15 0.04 0.06 -0.04 -0.04 -0.09 0.21 0.03 -0.12 11 1 -0.01 -0.05 0.04 0.22 -0.01 -0.01 0.06 0.06 0.05 12 1 0.01 -0.05 -0.04 0.22 0.01 -0.01 -0.06 0.06 -0.05 13 6 -0.09 -0.12 -0.01 0.19 -0.01 0.07 -0.04 -0.08 -0.04 14 1 -0.05 -0.12 -0.02 0.14 0.02 0.06 -0.30 -0.09 -0.03 15 1 -0.15 -0.06 -0.06 0.18 0.02 0.08 0.10 -0.07 0.19 16 6 0.09 -0.12 0.01 0.19 0.01 0.07 0.04 -0.08 0.04 17 1 0.05 -0.12 0.02 0.14 -0.02 0.06 0.30 -0.09 0.03 18 1 0.15 -0.06 0.06 0.18 -0.02 0.08 -0.10 -0.07 -0.19 19 8 0.05 0.10 0.06 -0.16 0.01 0.05 -0.10 -0.07 -0.03 20 8 -0.05 0.10 -0.06 -0.16 -0.01 0.05 0.10 -0.07 0.03 21 6 0.00 0.04 0.00 -0.12 0.00 -0.04 0.00 0.00 0.00 22 1 0.00 -0.02 0.00 -0.14 0.00 -0.15 0.00 0.13 0.00 23 1 0.00 0.00 0.00 -0.01 0.00 -0.04 0.00 0.01 0.00 10 11 12 A A A Frequencies -- 641.3394 652.8397 733.9142 Red. masses -- 5.7697 4.1347 1.7529 Frc consts -- 1.3982 1.0383 0.5563 IR Inten -- 1.0191 0.0465 38.7856 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 -0.23 0.16 -0.10 -0.07 0.13 0.00 -0.03 2 6 -0.02 0.30 0.00 -0.15 0.07 -0.03 0.01 0.03 0.01 3 6 -0.02 -0.30 0.00 0.15 0.07 0.03 0.01 -0.03 0.01 4 6 -0.04 -0.01 -0.23 -0.16 -0.10 0.07 0.13 0.00 -0.03 5 1 0.23 -0.22 -0.10 0.38 -0.09 -0.10 -0.66 -0.03 0.05 6 1 0.23 0.22 -0.10 -0.38 -0.09 0.10 -0.66 0.03 0.05 7 6 -0.08 0.05 0.19 -0.06 0.09 -0.06 -0.04 -0.01 0.05 8 1 -0.07 -0.17 0.10 0.00 0.05 -0.08 -0.02 -0.05 0.03 9 6 -0.08 -0.05 0.19 0.06 0.09 0.06 -0.04 0.01 0.05 10 1 -0.07 0.17 0.10 0.00 0.05 0.08 -0.02 0.05 0.03 11 1 -0.06 -0.30 0.04 0.13 0.06 -0.16 0.01 -0.03 0.01 12 1 -0.06 0.30 0.04 -0.13 0.06 0.16 0.01 0.03 0.01 13 6 0.12 -0.04 0.07 0.17 0.08 0.08 -0.07 -0.01 -0.03 14 1 -0.04 0.03 0.05 0.12 -0.02 0.12 0.03 0.01 -0.05 15 1 0.09 0.09 0.11 0.28 -0.01 0.19 -0.09 -0.06 -0.11 16 6 0.12 0.04 0.07 -0.17 0.08 -0.08 -0.07 0.01 -0.03 17 1 -0.04 -0.03 0.05 -0.12 -0.02 -0.12 0.03 -0.01 -0.05 18 1 0.09 -0.09 0.11 -0.28 -0.01 -0.19 -0.09 0.06 -0.11 19 8 0.01 -0.01 -0.03 -0.04 -0.07 -0.03 0.00 -0.06 -0.01 20 8 0.01 0.01 -0.03 0.04 -0.07 0.03 0.00 0.06 -0.01 21 6 0.00 0.00 -0.01 0.00 -0.08 0.00 0.03 0.00 0.03 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 23 1 -0.02 0.00 -0.01 0.00 -0.04 0.00 0.06 0.00 0.03 13 14 15 A A A Frequencies -- 744.3297 791.6759 812.5850 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 0.08 0.00 0.01 0.02 0.00 -0.01 -0.05 -0.04 -0.08 2 6 -0.02 0.05 0.02 0.05 -0.10 -0.05 0.06 0.04 -0.03 3 6 -0.02 -0.05 0.02 0.05 0.10 -0.05 -0.06 0.04 0.03 4 6 0.08 0.00 0.01 0.02 0.00 -0.01 0.05 -0.04 0.08 5 1 -0.36 -0.03 0.06 -0.02 0.07 -0.05 -0.18 0.04 -0.13 6 1 -0.36 0.03 0.06 -0.02 -0.07 -0.05 0.18 0.04 0.13 7 6 0.08 0.14 0.03 -0.02 -0.08 0.15 -0.03 0.20 -0.09 8 1 0.00 0.01 -0.02 -0.11 -0.23 0.09 -0.06 0.23 -0.09 9 6 0.08 -0.14 0.03 -0.02 0.08 0.15 0.03 0.20 0.09 10 1 0.00 -0.01 -0.02 -0.11 0.23 0.09 0.06 0.23 0.09 11 1 -0.13 -0.05 0.08 0.09 0.10 -0.11 0.20 0.05 -0.10 12 1 -0.13 0.05 0.08 0.09 -0.10 -0.11 -0.20 0.05 0.10 13 6 -0.06 0.00 -0.02 0.02 0.02 -0.07 -0.17 -0.05 -0.05 14 1 -0.01 0.01 -0.03 -0.31 -0.24 0.05 -0.06 0.03 -0.09 15 1 -0.08 -0.02 -0.07 0.19 0.20 0.32 -0.29 0.05 -0.18 16 6 -0.06 0.00 -0.02 0.02 -0.02 -0.07 0.17 -0.05 0.05 17 1 -0.01 -0.01 -0.03 -0.31 0.24 0.05 0.06 0.03 0.09 18 1 -0.08 0.02 -0.07 0.19 -0.20 0.32 0.29 0.05 0.18 19 8 0.05 0.40 0.03 -0.02 0.03 -0.02 -0.18 -0.14 -0.04 20 8 0.05 -0.40 0.03 -0.02 -0.03 -0.02 0.18 -0.14 0.04 21 6 -0.15 0.00 -0.13 -0.04 0.00 -0.03 0.00 -0.03 0.00 22 1 -0.12 0.00 0.04 -0.04 0.00 0.00 0.00 0.30 0.00 23 1 -0.40 0.00 -0.18 -0.09 0.00 -0.04 0.00 0.03 0.00 16 17 18 A A A Frequencies -- 834.7067 859.3938 865.8215 Red. masses -- 2.1907 2.7231 2.1319 Frc consts -- 0.8993 1.1850 0.9416 IR Inten -- 0.1418 4.1445 9.1979 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.10 -0.02 -0.04 0.13 0.04 0.00 0.00 2 6 0.03 0.12 0.02 0.06 0.15 0.01 -0.11 -0.03 0.00 3 6 0.03 -0.12 0.02 -0.06 0.15 -0.01 -0.11 0.03 0.00 4 6 0.00 -0.01 0.10 0.02 -0.04 -0.13 0.04 0.00 0.00 5 1 0.04 -0.02 0.12 -0.12 -0.30 0.32 -0.19 0.03 -0.01 6 1 0.04 0.02 0.12 0.12 -0.30 -0.32 -0.19 -0.03 -0.01 7 6 0.00 0.06 -0.07 0.06 -0.01 -0.16 -0.02 0.08 -0.03 8 1 0.05 0.13 -0.05 0.15 -0.23 -0.26 0.02 0.17 0.00 9 6 0.00 -0.06 -0.07 -0.06 -0.01 0.16 -0.02 -0.08 -0.03 10 1 0.05 -0.13 -0.05 -0.15 -0.23 0.26 0.02 -0.17 0.00 11 1 0.08 -0.12 0.11 -0.06 0.15 0.00 -0.45 0.03 0.01 12 1 0.08 0.12 0.11 0.06 0.15 0.00 -0.45 -0.03 0.01 13 6 -0.02 -0.09 -0.11 0.03 -0.05 0.01 0.10 0.13 0.00 14 1 -0.37 -0.35 0.02 0.08 -0.14 0.05 -0.08 -0.06 0.09 15 1 0.04 0.24 0.23 0.09 -0.12 0.06 0.11 0.34 0.17 16 6 -0.02 0.09 -0.11 -0.03 -0.05 -0.01 0.10 -0.13 0.00 17 1 -0.37 0.35 0.02 -0.08 -0.14 -0.05 -0.08 0.06 0.09 18 1 0.04 -0.24 0.23 -0.09 -0.12 -0.06 0.11 -0.34 0.17 19 8 0.00 -0.03 0.01 -0.02 0.01 0.02 0.02 -0.02 0.00 20 8 0.00 0.03 0.01 0.02 0.01 -0.02 0.02 0.02 0.00 21 6 0.00 0.00 0.01 0.00 -0.02 0.00 0.02 0.00 0.02 22 1 0.00 0.00 -0.02 0.00 -0.03 0.00 0.02 0.00 0.00 23 1 0.05 0.00 0.01 0.00 0.01 0.00 0.06 0.00 0.02 19 20 21 A A A Frequencies -- 916.2202 959.8042 971.3700 Red. masses -- 2.3683 2.3706 1.3479 Frc consts -- 1.1714 1.2867 0.7493 IR Inten -- 12.2339 0.0114 0.7733 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.01 0.01 0.04 0.15 -0.11 0.00 0.03 2 6 0.10 0.06 -0.03 -0.02 0.11 -0.13 -0.02 0.00 -0.01 3 6 -0.10 0.06 0.03 -0.02 -0.11 -0.13 0.02 0.00 0.01 4 6 0.01 -0.02 -0.01 0.01 -0.04 0.15 0.11 0.00 -0.03 5 1 0.08 -0.08 0.05 0.00 0.04 0.17 0.69 -0.04 0.00 6 1 -0.08 -0.08 -0.05 0.00 -0.04 0.17 -0.69 -0.04 0.00 7 6 0.00 0.00 0.13 0.02 -0.05 0.02 0.00 0.00 -0.01 8 1 0.00 0.17 0.20 0.11 -0.30 -0.10 0.00 -0.02 -0.02 9 6 0.00 0.00 -0.13 0.02 0.05 0.02 0.00 0.00 0.01 10 1 0.00 0.17 -0.20 0.11 0.30 -0.10 0.00 -0.02 0.02 11 1 -0.26 0.06 0.03 -0.10 -0.12 -0.41 0.06 0.00 0.04 12 1 0.26 0.06 -0.03 -0.10 0.12 -0.41 -0.06 0.00 -0.04 13 6 0.04 -0.02 0.12 0.01 0.07 0.02 -0.02 0.00 0.00 14 1 0.42 -0.12 0.13 -0.06 0.30 -0.07 0.03 0.02 -0.01 15 1 -0.09 -0.10 -0.15 0.00 0.00 -0.06 -0.06 0.02 -0.05 16 6 -0.04 -0.02 -0.12 0.01 -0.07 0.02 0.02 0.00 0.00 17 1 -0.42 -0.12 -0.13 -0.06 -0.30 -0.07 -0.03 0.02 0.01 18 1 0.09 -0.10 0.15 0.00 0.00 -0.06 0.06 0.02 0.05 19 8 -0.02 -0.06 -0.01 -0.01 0.00 -0.01 0.00 0.01 0.00 20 8 0.02 -0.06 0.01 -0.01 0.00 -0.01 0.00 0.01 0.00 21 6 0.00 0.12 0.00 -0.01 0.00 -0.01 0.00 -0.02 0.00 22 1 0.00 0.25 0.00 -0.01 0.00 0.00 0.00 -0.02 0.00 23 1 0.00 0.06 0.00 -0.04 0.00 -0.02 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 997.5418 999.6200 1003.2432 Red. masses -- 3.1320 4.9522 2.1892 Frc consts -- 1.8363 2.9155 1.2982 IR Inten -- 52.1203 9.9726 3.6451 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.06 -0.01 -0.01 -0.02 0.06 0.01 0.13 2 6 0.05 -0.05 -0.02 0.07 -0.01 0.02 -0.09 -0.08 -0.08 3 6 -0.05 -0.05 0.02 0.07 0.01 0.02 0.09 -0.08 0.08 4 6 -0.02 0.02 -0.06 -0.01 0.01 -0.02 -0.06 0.01 -0.13 5 1 -0.08 -0.05 0.11 0.07 -0.04 0.00 -0.10 -0.17 0.26 6 1 0.08 -0.05 -0.11 0.07 0.04 0.00 0.10 -0.17 -0.26 7 6 -0.11 0.05 0.00 0.22 0.13 0.11 0.02 0.02 -0.01 8 1 -0.39 0.01 0.00 0.27 0.19 0.13 0.13 0.05 -0.01 9 6 0.11 0.05 0.00 0.22 -0.13 0.11 -0.02 0.02 0.01 10 1 0.39 0.01 0.00 0.27 -0.19 0.13 -0.13 0.05 0.01 11 1 -0.17 -0.05 0.12 -0.17 0.00 0.14 0.32 -0.07 0.27 12 1 0.17 -0.05 -0.12 -0.17 0.00 0.14 -0.32 -0.07 -0.27 13 6 0.00 0.01 0.08 -0.07 0.07 -0.02 -0.04 0.05 0.05 14 1 0.25 -0.02 0.08 -0.07 0.16 -0.05 0.12 0.14 0.01 15 1 -0.14 0.01 -0.14 0.01 -0.11 -0.01 -0.22 0.14 -0.17 16 6 0.00 0.01 -0.08 -0.07 -0.07 -0.02 0.04 0.05 -0.05 17 1 -0.25 -0.02 -0.08 -0.07 -0.16 -0.05 -0.12 0.14 -0.01 18 1 0.14 0.01 0.14 0.01 0.11 -0.01 0.22 0.14 0.17 19 8 -0.05 0.11 -0.04 -0.05 -0.15 0.01 0.02 -0.04 0.01 20 8 0.05 0.11 0.04 -0.05 0.15 0.01 -0.02 -0.04 -0.01 21 6 0.00 -0.29 0.00 -0.26 0.00 -0.20 0.00 0.07 0.00 22 1 0.00 -0.37 0.00 -0.28 0.00 -0.25 0.00 0.11 0.00 23 1 0.00 -0.16 0.00 -0.18 0.00 -0.19 0.00 0.03 0.00 25 26 27 A A A Frequencies -- 1035.0226 1050.6208 1055.8818 Red. masses -- 3.8594 2.7356 2.4472 Frc consts -- 2.4359 1.7791 1.6075 IR Inten -- 0.7103 7.1442 8.9837 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.09 -0.08 -0.03 0.00 0.01 -0.01 -0.01 -0.05 2 6 -0.10 0.21 -0.05 0.16 0.00 -0.02 0.04 0.05 0.12 3 6 0.10 0.21 0.05 0.16 0.00 -0.02 0.04 -0.05 0.12 4 6 -0.03 -0.09 0.08 -0.03 0.00 0.01 -0.01 0.01 -0.05 5 1 -0.04 -0.18 -0.01 0.13 0.02 -0.02 0.04 -0.26 0.10 6 1 0.04 -0.18 0.01 0.13 -0.02 -0.02 0.04 0.26 0.10 7 6 -0.10 -0.11 0.10 -0.13 0.10 0.02 0.06 -0.11 -0.05 8 1 -0.11 -0.27 0.04 -0.20 0.36 0.13 -0.01 -0.22 -0.09 9 6 0.10 -0.11 -0.10 -0.13 -0.10 0.02 0.06 0.11 -0.05 10 1 0.11 -0.27 -0.04 -0.20 -0.36 0.13 -0.01 0.22 -0.09 11 1 0.26 0.22 0.16 0.14 0.00 -0.06 0.15 -0.04 0.12 12 1 -0.26 0.22 -0.16 0.14 0.00 -0.06 0.15 0.04 0.12 13 6 -0.14 -0.03 -0.01 -0.06 0.13 -0.04 -0.04 0.15 -0.03 14 1 0.05 0.02 -0.04 -0.17 0.37 -0.12 -0.06 0.05 0.02 15 1 -0.25 0.01 -0.15 0.06 -0.07 -0.01 -0.21 0.45 -0.08 16 6 0.14 -0.03 0.01 -0.06 -0.13 -0.04 -0.04 -0.15 -0.03 17 1 -0.05 0.02 0.04 -0.17 -0.37 -0.12 -0.06 -0.05 0.02 18 1 0.25 0.01 0.15 0.06 0.07 -0.01 -0.21 -0.45 -0.08 19 8 0.04 0.04 0.01 0.02 0.02 0.00 -0.02 0.02 0.00 20 8 -0.04 0.04 -0.01 0.02 -0.02 0.00 -0.02 -0.02 0.00 21 6 0.00 -0.02 0.00 0.05 0.00 0.06 0.01 0.00 0.00 22 1 0.00 -0.20 0.00 0.04 0.00 0.00 0.02 0.00 0.05 23 1 0.00 -0.08 0.00 0.13 0.00 0.07 -0.04 0.00 0.00 28 29 30 A A A Frequencies -- 1108.6996 1114.8401 1140.4471 Red. masses -- 6.9742 1.7387 2.7903 Frc consts -- 5.0509 1.2732 2.1382 IR Inten -- 18.0124 0.1835 165.7597 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.03 0.01 0.03 -0.01 0.01 0.00 0.00 2 6 -0.06 0.02 -0.01 -0.03 -0.01 0.11 -0.03 0.00 0.00 3 6 0.06 0.02 0.01 0.03 -0.01 -0.11 -0.03 0.00 0.00 4 6 -0.03 0.00 0.03 -0.01 0.03 0.01 0.01 0.00 0.00 5 1 -0.02 -0.07 0.02 -0.01 0.18 -0.11 -0.02 -0.03 0.02 6 1 0.02 -0.07 -0.02 0.01 0.18 0.11 -0.02 0.03 0.02 7 6 0.37 -0.03 0.19 0.02 -0.03 -0.05 -0.10 -0.05 -0.03 8 1 0.23 -0.23 0.11 0.01 -0.16 -0.09 0.00 0.22 0.08 9 6 -0.37 -0.03 -0.19 -0.02 -0.03 0.05 -0.10 0.05 -0.03 10 1 -0.23 -0.23 -0.11 -0.01 -0.16 0.09 0.00 -0.22 0.08 11 1 0.25 0.02 -0.03 0.17 -0.02 -0.44 0.23 0.00 -0.19 12 1 -0.25 0.02 0.03 -0.17 -0.02 0.44 0.23 0.00 -0.19 13 6 0.01 0.02 0.00 -0.05 0.00 0.11 0.01 0.00 0.01 14 1 0.00 0.05 -0.01 0.26 0.10 0.05 0.03 -0.02 0.02 15 1 0.04 -0.04 0.01 -0.17 -0.13 -0.18 -0.07 0.14 -0.03 16 6 -0.01 0.02 0.00 0.05 0.00 -0.11 0.01 0.00 0.01 17 1 0.00 0.05 0.01 -0.26 0.10 -0.05 0.03 0.02 0.02 18 1 -0.04 -0.04 -0.01 0.17 -0.13 0.18 -0.07 -0.14 -0.03 19 8 -0.18 0.08 -0.11 0.00 0.00 0.02 0.11 -0.05 0.11 20 8 0.18 0.08 0.11 0.00 0.00 -0.02 0.11 0.05 0.11 21 6 0.00 -0.22 0.00 0.00 0.02 0.00 -0.08 0.00 -0.24 22 1 0.00 0.12 0.00 0.00 -0.07 0.00 0.09 0.00 0.34 23 1 0.00 0.30 0.00 0.00 0.05 0.00 -0.56 0.00 -0.27 31 32 33 A A A Frequencies -- 1152.8560 1175.9765 1195.8851 Red. masses -- 1.0374 1.3438 1.7400 Frc consts -- 0.8123 1.0950 1.4661 IR Inten -- 1.5712 14.4109 112.9443 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.01 0.00 -0.01 0.00 -0.01 -0.02 0.00 2 6 0.00 0.02 0.00 0.04 0.00 0.01 0.05 0.00 0.01 3 6 0.00 -0.02 0.00 0.04 0.00 0.01 0.05 0.00 0.01 4 6 0.00 -0.02 0.01 0.00 0.01 0.00 -0.01 0.02 0.00 5 1 -0.02 0.49 -0.31 0.02 -0.10 0.05 0.03 -0.10 0.05 6 1 -0.02 -0.49 -0.31 0.02 0.10 0.05 0.03 0.10 0.05 7 6 -0.01 0.00 0.00 0.00 0.01 -0.01 -0.08 -0.02 -0.04 8 1 0.05 -0.15 -0.07 -0.02 -0.18 -0.09 0.03 -0.36 -0.18 9 6 -0.01 0.00 0.00 0.00 -0.01 -0.01 -0.08 0.02 -0.04 10 1 0.05 0.15 -0.07 -0.02 0.18 -0.09 0.03 0.36 -0.18 11 1 0.07 -0.01 0.30 -0.29 0.00 0.16 -0.30 0.01 0.17 12 1 0.07 0.01 0.30 -0.29 0.00 0.16 -0.30 -0.01 0.17 13 6 0.01 0.01 0.00 -0.01 0.00 -0.02 -0.01 0.01 -0.02 14 1 -0.07 0.13 -0.04 -0.04 0.03 -0.03 0.03 -0.05 0.01 15 1 -0.06 0.09 -0.03 0.16 -0.23 0.08 0.13 -0.19 0.06 16 6 0.01 -0.01 0.00 -0.01 0.00 -0.02 -0.01 -0.01 -0.02 17 1 -0.07 -0.13 -0.04 -0.04 -0.03 -0.03 0.03 0.05 0.01 18 1 -0.06 -0.09 -0.03 0.16 0.23 0.08 0.13 0.19 0.06 19 8 0.01 -0.01 0.01 -0.04 -0.01 0.02 0.09 -0.01 0.03 20 8 0.01 0.01 0.01 -0.04 0.01 0.02 0.09 0.01 0.03 21 6 0.00 0.00 -0.02 0.12 0.00 -0.06 -0.13 0.00 0.00 22 1 0.02 0.00 0.04 0.27 0.00 0.45 -0.22 0.00 -0.32 23 1 -0.05 0.00 -0.02 -0.41 0.00 -0.12 0.27 0.00 0.06 34 35 36 A A A Frequencies -- 1212.2292 1223.0191 1262.4162 Red. masses -- 1.2449 1.0643 1.2673 Frc consts -- 1.0779 0.9379 1.1899 IR Inten -- 2.6957 0.1543 0.1131 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 2 6 -0.07 -0.02 -0.02 0.00 0.00 0.00 -0.07 0.00 0.01 3 6 -0.07 0.02 -0.02 0.00 0.00 0.00 0.07 0.00 -0.01 4 6 0.02 0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.01 5 1 -0.04 -0.22 0.13 0.00 0.01 0.00 0.00 -0.03 0.01 6 1 -0.04 0.22 0.13 0.00 0.01 0.00 0.00 -0.03 -0.01 7 6 0.01 -0.02 0.00 0.00 0.00 0.00 0.02 0.00 -0.03 8 1 0.02 0.02 0.01 0.01 -0.09 -0.03 0.10 0.17 0.03 9 6 0.01 0.02 0.00 0.00 0.00 0.00 -0.02 0.00 0.03 10 1 0.02 -0.02 0.01 -0.01 -0.09 0.03 -0.10 0.17 -0.03 11 1 0.21 0.04 0.30 0.01 0.00 -0.04 -0.42 0.00 0.14 12 1 0.21 -0.04 0.30 -0.01 0.00 0.04 0.42 0.00 -0.14 13 6 0.05 -0.03 -0.01 0.00 0.00 0.00 -0.06 -0.01 0.04 14 1 -0.30 0.40 -0.15 0.00 0.01 0.00 -0.06 0.30 -0.08 15 1 0.10 -0.06 0.05 0.00 -0.01 0.00 0.09 -0.38 0.01 16 6 0.05 0.03 -0.01 0.00 0.00 0.00 0.06 -0.01 -0.04 17 1 -0.30 -0.40 -0.15 0.00 0.01 0.00 0.06 0.30 0.08 18 1 0.10 0.06 0.05 0.00 -0.01 0.00 -0.09 -0.38 -0.01 19 8 0.01 0.00 0.00 0.02 0.02 -0.03 0.00 0.00 -0.01 20 8 0.01 0.00 0.00 -0.02 0.02 0.03 0.00 0.00 0.01 21 6 -0.02 0.00 0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 22 1 -0.03 0.00 -0.04 0.00 0.71 0.00 0.00 0.02 0.00 23 1 0.03 0.00 0.01 0.00 -0.68 0.00 0.00 -0.01 0.00 37 38 39 A A A Frequencies -- 1271.8316 1284.1745 1326.5211 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 0.01 0.04 -0.02 -0.01 -0.01 -0.02 0.00 0.00 -0.02 2 6 -0.03 0.05 0.10 0.09 0.01 0.02 0.00 0.01 0.04 3 6 -0.03 -0.05 0.10 -0.09 0.01 -0.02 0.00 0.01 -0.04 4 6 0.01 -0.04 -0.02 0.01 -0.01 0.02 0.00 0.00 0.02 5 1 -0.04 0.20 -0.13 0.00 -0.02 -0.02 0.00 -0.03 -0.01 6 1 -0.04 -0.20 -0.13 0.00 -0.02 0.02 0.00 -0.03 0.01 7 6 0.04 -0.10 -0.03 -0.01 0.00 0.00 0.03 -0.08 -0.07 8 1 -0.19 0.24 0.13 -0.11 -0.03 0.00 -0.01 0.56 0.20 9 6 0.04 0.10 -0.03 0.01 0.00 0.00 -0.03 -0.08 0.07 10 1 -0.19 -0.24 0.13 0.11 -0.03 0.00 0.01 0.56 -0.20 11 1 -0.14 -0.06 -0.22 0.38 0.02 0.26 0.20 0.02 0.13 12 1 -0.14 0.06 -0.22 -0.38 0.02 -0.26 -0.20 0.02 -0.13 13 6 0.01 0.01 -0.04 0.04 -0.01 0.06 -0.01 0.03 -0.01 14 1 -0.15 0.10 -0.06 -0.17 0.42 -0.09 0.13 -0.18 0.06 15 1 0.27 -0.32 0.14 0.11 -0.19 0.02 0.01 0.01 0.01 16 6 0.01 -0.01 -0.04 -0.04 -0.01 -0.06 0.01 0.03 0.01 17 1 -0.15 -0.10 -0.06 0.17 0.42 0.09 -0.13 -0.18 -0.06 18 1 0.27 0.32 0.14 -0.11 -0.19 -0.02 -0.01 0.01 -0.01 19 8 0.00 0.01 0.00 0.00 0.00 0.01 -0.01 0.02 -0.01 20 8 0.00 -0.01 0.00 0.00 0.00 -0.01 0.01 0.02 0.01 21 6 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 22 1 -0.05 0.00 -0.07 0.00 0.00 0.00 0.00 -0.04 0.00 23 1 0.04 0.00 0.01 0.00 0.00 0.00 0.00 -0.20 0.00 40 41 42 A A A Frequencies -- 1344.2451 1357.9292 1359.2499 Red. masses -- 1.3238 1.2299 1.4596 Frc consts -- 1.4094 1.3362 1.5888 IR Inten -- 0.2701 2.5666 0.3597 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.04 0.00 0.00 0.01 0.00 0.03 0.02 2 6 0.01 -0.01 0.02 -0.03 0.02 0.00 0.04 -0.01 -0.10 3 6 -0.01 -0.01 -0.02 -0.03 -0.02 0.00 -0.04 -0.01 0.10 4 6 0.00 -0.04 -0.04 0.00 0.00 0.01 0.00 0.03 -0.02 5 1 -0.01 0.26 -0.17 0.00 0.00 0.01 0.00 -0.09 0.10 6 1 0.01 0.26 0.17 0.00 0.00 0.01 0.00 -0.09 -0.10 7 6 0.01 0.03 0.01 -0.04 -0.03 0.01 -0.05 -0.02 0.03 8 1 -0.10 -0.16 -0.06 0.52 0.11 0.03 0.24 0.09 0.05 9 6 -0.01 0.03 -0.01 -0.04 0.03 0.01 0.05 -0.02 -0.03 10 1 0.10 -0.16 0.06 0.52 -0.11 0.03 -0.24 0.09 -0.05 11 1 0.09 0.00 0.26 0.22 -0.01 0.13 0.19 -0.03 -0.42 12 1 -0.09 0.00 -0.26 0.22 0.01 0.13 -0.19 -0.03 0.42 13 6 -0.06 0.07 -0.03 -0.02 0.07 -0.01 -0.04 0.04 -0.02 14 1 0.20 -0.27 0.09 0.15 -0.16 0.07 -0.01 0.00 0.00 15 1 0.20 -0.31 0.11 0.19 -0.20 0.12 0.20 -0.32 0.11 16 6 0.06 0.07 0.03 -0.02 -0.07 -0.01 0.04 0.04 0.02 17 1 -0.20 -0.27 -0.09 0.15 0.16 0.07 0.01 0.00 0.00 18 1 -0.20 -0.31 -0.11 0.19 0.20 0.12 -0.20 -0.33 -0.11 19 8 0.01 -0.01 0.01 -0.01 0.02 -0.02 -0.01 0.01 -0.02 20 8 -0.01 -0.01 -0.01 -0.01 -0.02 -0.02 0.01 0.01 0.02 21 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.06 0.00 0.02 0.00 0.02 0.00 -0.16 0.00 23 1 0.00 0.09 0.00 0.00 0.00 0.00 0.00 -0.11 0.00 43 44 45 A A A Frequencies -- 1369.1233 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 1.6948 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.06 0.00 0.01 0.00 0.00 0.01 -0.02 2 6 0.01 0.02 0.02 -0.06 0.00 0.02 0.01 -0.04 0.11 3 6 -0.01 0.02 -0.02 -0.06 0.00 0.02 0.01 0.04 0.11 4 6 0.00 -0.04 -0.06 0.00 -0.01 0.00 0.00 -0.01 -0.02 5 1 -0.02 0.31 -0.19 -0.01 0.02 -0.01 0.00 0.02 -0.04 6 1 0.02 0.31 0.19 -0.01 -0.02 -0.01 0.00 -0.02 -0.04 7 6 -0.05 0.00 0.02 0.03 0.10 -0.01 -0.04 0.06 0.00 8 1 0.53 0.02 -0.02 -0.31 -0.29 -0.16 0.42 -0.18 -0.13 9 6 0.05 0.00 -0.02 0.03 -0.10 -0.01 -0.04 -0.06 0.00 10 1 -0.53 0.02 0.02 -0.31 0.29 -0.16 0.42 0.18 -0.13 11 1 -0.01 0.02 0.13 0.41 0.00 -0.13 0.01 0.03 -0.41 12 1 0.01 0.02 -0.13 0.41 0.00 -0.13 0.01 -0.03 -0.41 13 6 0.02 -0.02 0.01 -0.01 0.05 -0.01 0.02 -0.05 -0.01 14 1 -0.04 0.05 -0.01 0.08 -0.10 0.05 -0.16 0.20 -0.09 15 1 -0.07 0.11 -0.05 0.17 -0.18 0.09 -0.03 0.07 0.01 16 6 -0.02 -0.02 -0.01 -0.01 -0.05 -0.01 0.02 0.05 -0.01 17 1 0.04 0.05 0.01 0.08 0.10 0.05 -0.16 -0.20 -0.09 18 1 0.07 0.11 0.05 0.17 0.18 0.09 -0.03 -0.07 0.01 19 8 -0.03 0.02 -0.03 0.01 -0.02 0.02 -0.01 0.00 -0.01 20 8 0.03 0.02 0.03 0.01 0.02 0.02 -0.01 0.00 -0.01 21 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 22 1 0.00 -0.20 0.00 0.01 0.00 0.01 0.03 0.00 0.05 23 1 0.00 -0.17 0.00 0.00 0.00 0.00 0.02 0.00 0.00 46 47 48 A A A Frequencies -- 1429.9336 1457.1108 1517.7677 Red. masses -- 1.6319 1.2830 1.0785 Frc consts -- 1.9660 1.6049 1.4638 IR Inten -- 0.5457 10.9668 0.4948 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 0.11 0.00 0.00 0.00 0.00 0.00 0.01 2 6 -0.01 0.04 -0.09 -0.01 0.00 -0.01 -0.01 0.01 -0.01 3 6 0.01 0.04 0.09 0.01 0.00 0.01 0.01 0.01 0.01 4 6 -0.01 -0.05 -0.11 0.00 0.00 0.00 0.00 0.00 -0.01 5 1 -0.01 0.39 -0.18 0.00 0.02 -0.01 0.00 0.03 -0.01 6 1 0.01 0.39 0.18 0.00 0.02 0.01 0.00 0.03 0.01 7 6 0.04 -0.04 -0.01 0.05 0.02 0.01 0.01 0.00 0.00 8 1 -0.35 0.18 0.10 -0.21 -0.08 -0.01 -0.04 0.01 0.01 9 6 -0.04 -0.04 0.01 -0.05 0.02 -0.01 -0.01 0.00 0.00 10 1 0.35 0.18 -0.10 0.21 -0.08 0.01 0.04 0.01 -0.01 11 1 0.00 0.04 -0.23 -0.04 0.00 0.01 -0.01 0.01 -0.01 12 1 0.00 0.04 0.23 0.04 0.00 -0.01 0.01 0.01 0.01 13 6 0.01 -0.03 0.00 0.00 0.00 0.00 0.04 0.04 0.02 14 1 -0.08 0.19 -0.07 0.01 0.02 -0.01 -0.42 -0.24 0.13 15 1 -0.01 0.07 0.04 0.02 0.00 0.03 -0.13 -0.24 -0.41 16 6 -0.01 -0.03 0.00 0.00 0.00 0.00 -0.04 0.04 -0.02 17 1 0.08 0.19 0.07 -0.01 0.02 0.01 0.42 -0.24 -0.13 18 1 0.01 0.07 -0.04 -0.02 0.00 -0.03 0.13 -0.24 0.41 19 8 0.01 0.00 0.01 -0.03 -0.01 -0.02 0.00 0.00 0.00 20 8 -0.01 0.00 -0.01 0.03 -0.01 0.02 0.00 0.00 0.00 21 6 0.00 -0.01 0.00 0.00 0.12 0.00 0.00 0.00 0.00 22 1 0.00 0.13 0.00 0.00 -0.60 0.00 0.00 -0.01 0.00 23 1 0.00 0.11 0.00 0.00 -0.71 0.00 0.00 -0.02 0.00 49 50 51 A A A Frequencies -- 1536.8577 1580.6845 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 0.01 0.00 0.00 0.01 0.00 0.00 0.45 -0.05 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 4 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.45 -0.05 5 1 0.00 0.00 0.01 0.00 0.00 0.00 0.03 -0.12 0.41 6 1 0.00 0.00 0.01 0.00 0.00 0.00 0.03 0.12 0.41 7 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.01 0.00 8 1 -0.03 0.01 0.00 0.02 -0.01 -0.01 0.05 -0.02 -0.01 9 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.01 0.00 10 1 -0.03 -0.01 0.00 0.02 0.01 -0.01 0.05 0.02 -0.01 11 1 -0.02 -0.01 0.01 0.00 0.00 -0.01 0.02 0.07 0.28 12 1 -0.02 0.01 0.01 0.00 0.00 -0.01 0.02 -0.07 0.28 13 6 -0.04 -0.04 -0.02 0.00 0.00 0.00 0.01 -0.01 0.00 14 1 0.42 0.24 -0.14 -0.01 0.00 0.00 -0.07 0.00 0.01 15 1 0.12 0.24 0.41 0.00 0.00 0.00 -0.03 0.00 -0.06 16 6 -0.04 0.04 -0.02 0.00 0.00 0.00 0.01 0.01 0.00 17 1 0.42 -0.24 -0.14 -0.01 0.00 0.00 -0.07 0.00 0.01 18 1 0.12 -0.24 0.41 0.00 0.00 0.00 -0.03 0.00 -0.06 19 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.07 0.00 0.05 0.00 0.00 0.00 22 1 0.00 0.00 -0.01 -0.16 0.00 -0.69 0.01 0.00 0.05 23 1 -0.01 0.00 0.00 -0.70 0.00 -0.05 0.04 0.00 0.00 52 53 54 A A A Frequencies -- 3017.0885 3042.4306 3046.0040 Red. masses -- 1.0618 1.0765 1.0772 Frc consts -- 5.6946 5.8710 5.8888 IR Inten -- 105.7826 1.1469 32.8080 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.02 -0.04 0.00 0.02 -0.04 8 1 0.00 -0.01 0.04 0.04 -0.18 0.44 0.03 -0.19 0.47 9 6 0.00 0.00 0.00 0.00 0.02 0.04 0.00 0.02 0.04 10 1 0.00 0.01 0.04 -0.04 -0.18 -0.44 -0.03 -0.19 -0.47 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.00 13 6 0.00 0.00 0.00 -0.01 -0.02 -0.03 0.01 0.02 0.03 14 1 0.00 0.00 0.00 0.02 0.17 0.46 -0.02 -0.15 -0.42 15 1 0.00 0.00 0.00 0.13 0.06 -0.10 -0.14 -0.06 0.10 16 6 0.00 0.00 0.00 0.01 -0.02 0.03 -0.01 0.02 -0.03 17 1 0.00 0.00 0.00 -0.02 0.17 -0.46 0.02 -0.15 0.42 18 1 0.00 0.00 0.00 -0.13 0.06 0.10 0.14 -0.06 -0.10 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 -0.02 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.33 0.00 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.12 0.00 0.92 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3055.9059 3061.7894 3075.8402 Red. masses -- 1.0734 1.0793 1.1053 Frc consts -- 5.9061 5.9611 6.1612 IR Inten -- 6.0221 102.5432 88.4819 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 -0.01 0.03 0.00 0.02 -0.04 0.00 0.00 -0.01 8 1 -0.03 0.16 -0.37 0.04 -0.21 0.50 0.01 -0.05 0.12 9 6 0.00 0.01 0.03 0.00 -0.02 -0.04 0.00 0.00 -0.01 10 1 -0.03 -0.16 -0.37 0.04 0.21 0.50 0.01 0.05 0.12 11 1 0.00 -0.02 0.00 0.00 -0.14 0.00 0.00 -0.05 0.00 12 1 0.00 0.02 0.00 0.00 0.14 0.00 0.00 0.05 0.00 13 6 -0.02 -0.02 -0.03 -0.01 -0.02 -0.02 0.00 0.00 0.00 14 1 0.02 0.18 0.49 0.01 0.12 0.33 0.00 0.01 0.02 15 1 0.18 0.07 -0.12 0.15 0.06 -0.10 0.02 0.01 -0.01 16 6 -0.02 0.02 -0.03 -0.01 0.02 -0.02 0.00 0.00 0.00 17 1 0.02 -0.18 0.49 0.01 -0.12 0.33 0.00 -0.01 0.02 18 1 0.18 -0.07 -0.12 0.15 -0.06 -0.10 0.02 -0.01 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 -0.01 -0.01 0.00 0.01 0.08 0.00 -0.05 22 1 -0.06 0.00 0.02 0.16 0.00 -0.04 -0.89 0.00 0.25 23 1 0.00 0.00 0.05 0.01 0.00 -0.10 -0.02 0.00 0.31 58 59 60 A A A Frequencies -- 3093.4883 3098.4036 3099.9990 Red. masses -- 1.0977 1.0875 1.0885 Frc consts -- 6.1893 6.1509 6.1629 IR Inten -- 3.4495 68.3982 10.5911 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.03 0.00 0.00 -0.05 0.00 0.00 0.06 0.00 3 6 0.00 -0.03 0.00 0.00 -0.05 0.00 0.00 -0.06 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 -0.01 -0.02 0.00 -0.03 -0.04 0.00 0.03 0.03 6 1 0.00 -0.01 0.02 0.00 -0.03 0.04 0.00 -0.03 0.03 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 8 1 0.00 0.01 -0.03 0.00 0.02 -0.05 0.00 -0.04 0.10 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 10 1 0.00 0.01 0.03 0.00 0.02 0.05 0.00 0.04 0.10 11 1 0.00 0.30 -0.01 -0.01 0.63 -0.02 -0.01 0.68 -0.02 12 1 0.00 0.30 0.01 0.01 0.63 0.02 -0.01 -0.68 -0.02 13 6 0.04 0.01 -0.04 -0.02 -0.01 0.02 0.00 0.00 -0.01 14 1 0.02 0.08 0.22 0.00 -0.02 -0.05 0.01 0.04 0.12 15 1 -0.47 -0.21 0.30 0.24 0.10 -0.15 -0.03 -0.01 0.02 16 6 -0.04 0.01 0.04 0.02 -0.01 -0.02 0.00 0.00 -0.01 17 1 -0.02 0.08 -0.22 0.00 -0.02 0.05 0.01 -0.04 0.12 18 1 0.47 -0.21 -0.30 -0.24 0.10 0.15 -0.03 0.01 0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.01 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 61 62 63 A A A Frequencies -- 3113.2464 3185.5555 3207.7016 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 0.00 0.00 0.00 -0.03 -0.05 0.00 -0.04 -0.05 2 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 -0.03 0.05 0.00 0.04 -0.05 5 1 0.00 0.01 0.01 0.04 0.39 0.58 0.04 0.40 0.58 6 1 0.00 -0.01 0.01 -0.04 0.39 -0.58 0.04 -0.40 0.58 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.09 0.00 0.00 0.05 0.00 0.00 -0.04 0.00 12 1 0.00 -0.09 0.00 0.00 0.05 0.00 0.00 0.04 0.00 13 6 -0.04 -0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.02 -0.10 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.51 0.23 -0.32 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.04 0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.02 0.10 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.51 -0.23 -0.32 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 884.379321552.735601703.80591 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: 117.99 258.79 318.91 320.96 490.35 (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 4340.91 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 0.150362D-76 -76.822863 -176.891179 Total V=0 0.147903D+16 15.169978 34.930166 Vib (Bot) 0.372506D-90 -90.428867 -208.220161 Vib (Bot) 1 0.251039D+01 0.399741 0.920438 Vib (Bot) 2 0.111668D+01 0.047930 0.110363 Vib (Bot) 3 0.891770D+00 -0.049747 -0.114547 Vib (Bot) 4 0.885546D+00 -0.052789 -0.121551 Vib (Bot) 5 0.544554D+00 -0.263959 -0.607787 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) 0.366416D+02 1.563975 3.601184 Vib (V=0) 1 0.305970D+01 0.485679 1.118316 Vib (V=0) 2 0.172351D+01 0.236414 0.544364 Vib (V=0) 3 0.152238D+01 0.182522 0.420272 Vib (V=0) 4 0.151695D+01 0.180972 0.416703 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 -0.000001213 0.000043377 0.000021071 2 6 -0.000002376 -0.000024115 -0.000058247 3 6 -0.000001346 0.000024277 -0.000058840 4 6 -0.000001531 -0.000043712 0.000021401 5 1 -0.000001281 -0.000010808 0.000005502 6 1 -0.000001034 0.000010933 0.000005544 7 6 0.000055514 0.000082442 -0.000013945 8 1 0.000008500 0.000006806 0.000005127 9 6 0.000055204 -0.000082699 -0.000014640 10 1 0.000008385 -0.000006948 0.000004891 11 1 -0.000002448 -0.000015141 0.000005246 12 1 -0.000002301 0.000015221 0.000005237 13 6 0.000011292 0.000032205 0.000011340 14 1 -0.000003121 -0.000002728 0.000004423 15 1 -0.000009603 -0.000003303 -0.000003636 16 6 0.000011919 -0.000031786 0.000010888 17 1 -0.000003077 0.000002657 0.000004399 18 1 -0.000009761 0.000003284 -0.000003594 19 8 -0.000045547 0.000012093 0.000043292 20 8 -0.000044861 -0.000011820 0.000044151 21 6 0.000005035 -0.000000143 -0.000061597 22 1 -0.000016041 -0.000000214 0.000024661 23 1 -0.000010308 0.000000123 -0.000002674 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082699 RMS 0.000026889 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000067009 RMS 0.000011602 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= 65.03 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00015355 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85542 0.00003 0.00000 0.00014 0.00014 2.85556 R2 2.52987 -0.00003 0.00000 -0.00005 -0.00005 2.52982 R3 2.05347 0.00001 0.00000 0.00003 0.00003 2.05350 R4 2.92779 -0.00001 0.00000 -0.00009 -0.00009 2.92769 R5 2.06725 -0.00002 0.00000 -0.00005 -0.00005 2.06721 R6 2.94281 -0.00001 0.00000 -0.00005 -0.00005 2.94276 R7 2.85542 0.00003 0.00000 0.00014 0.00014 2.85556 R8 2.92778 -0.00001 0.00000 -0.00009 -0.00009 2.92769 R9 2.06725 -0.00001 0.00000 -0.00005 -0.00005 2.06721 R10 2.94281 -0.00001 0.00000 -0.00006 -0.00006 2.94276 R11 2.05347 0.00001 0.00000 0.00003 0.00003 2.05350 R12 2.07314 -0.00001 0.00000 -0.00002 -0.00002 2.07312 R13 2.93627 -0.00007 0.00000 -0.00041 -0.00041 2.93587 R14 2.69280 0.00006 0.00000 0.00021 0.00021 2.69301 R15 2.07314 -0.00001 0.00000 -0.00001 -0.00001 2.07312 R16 2.69280 0.00006 0.00000 0.00021 0.00021 2.69301 R17 2.07388 0.00000 0.00000 -0.00001 -0.00001 2.07387 R18 2.06762 -0.00001 0.00000 -0.00004 -0.00004 2.06758 R19 2.94037 0.00002 0.00000 0.00012 0.00012 2.94050 R20 2.07388 0.00000 0.00000 -0.00001 -0.00001 2.07387 R21 2.06762 -0.00001 0.00000 -0.00004 -0.00004 2.06758 R22 2.67119 -0.00002 0.00000 -0.00009 -0.00009 2.67110 R23 2.67119 -0.00002 0.00000 -0.00009 -0.00009 2.67110 R24 2.07257 0.00001 0.00000 0.00005 0.00005 2.07262 R25 2.07822 0.00000 0.00000 0.00003 0.00003 2.07824 A1 1.99736 0.00000 0.00000 -0.00002 -0.00002 1.99734 A2 2.12079 0.00000 0.00000 -0.00007 -0.00007 2.12072 A3 2.16503 0.00001 0.00000 0.00009 0.00009 2.16512 A4 1.89952 -0.00001 0.00000 -0.00006 -0.00006 1.89946 A5 1.96493 0.00000 0.00000 -0.00007 -0.00007 1.96487 A6 1.88949 0.00000 0.00000 -0.00003 -0.00003 1.88946 A7 1.91607 0.00000 0.00000 0.00003 0.00003 1.91609 A8 1.85139 0.00000 0.00000 0.00008 0.00008 1.85147 A9 1.93852 0.00000 0.00000 0.00006 0.00006 1.93859 A10 1.89953 -0.00001 0.00000 -0.00007 -0.00007 1.89946 A11 1.96494 0.00000 0.00000 -0.00007 -0.00007 1.96487 A12 1.88948 0.00000 0.00000 -0.00003 -0.00003 1.88946 A13 1.91607 0.00000 0.00000 0.00002 0.00002 1.91609 A14 1.85138 0.00000 0.00000 0.00008 0.00008 1.85147 A15 1.93852 0.00000 0.00000 0.00007 0.00007 1.93859 A16 1.99736 0.00000 0.00000 -0.00002 -0.00002 1.99734 A17 2.16503 0.00001 0.00000 0.00009 0.00009 2.16512 A18 2.12079 0.00000 0.00000 -0.00007 -0.00007 2.12072 A19 1.90862 -0.00001 0.00000 -0.00002 -0.00002 1.90859 A20 1.91146 0.00001 0.00000 0.00007 0.00007 1.91154 A21 1.98532 0.00000 0.00000 -0.00010 -0.00010 1.98521 A22 1.95471 0.00000 0.00000 -0.00002 -0.00002 1.95468 A23 1.87229 0.00001 0.00000 0.00002 0.00002 1.87232 A24 1.83123 0.00000 0.00000 0.00005 0.00005 1.83128 A25 1.91146 0.00001 0.00000 0.00007 0.00007 1.91154 A26 1.90861 -0.00001 0.00000 -0.00002 -0.00002 1.90859 A27 1.98533 0.00000 0.00000 -0.00012 -0.00012 1.98521 A28 1.95471 0.00000 0.00000 -0.00002 -0.00002 1.95468 A29 1.83122 0.00000 0.00000 0.00005 0.00005 1.83128 A30 1.87229 0.00001 0.00000 0.00003 0.00003 1.87232 A31 1.91181 0.00000 0.00000 0.00000 0.00000 1.91181 A32 1.90631 0.00000 0.00000 0.00002 0.00002 1.90633 A33 1.90891 -0.00001 0.00000 -0.00003 -0.00003 1.90889 A34 1.86458 0.00000 0.00000 0.00004 0.00004 1.86462 A35 1.93463 0.00000 0.00000 -0.00004 -0.00004 1.93459 A36 1.93697 0.00001 0.00000 0.00001 0.00001 1.93698 A37 1.90891 -0.00001 0.00000 -0.00003 -0.00003 1.90889 A38 1.91181 0.00000 0.00000 0.00000 0.00000 1.91181 A39 1.90632 0.00000 0.00000 0.00002 0.00002 1.90633 A40 1.93463 0.00000 0.00000 -0.00004 -0.00004 1.93459 A41 1.93697 0.00001 0.00000 0.00001 0.00001 1.93698 A42 1.86458 0.00000 0.00000 0.00004 0.00004 1.86462 A43 1.89818 0.00001 0.00000 0.00005 0.00005 1.89823 A44 1.89817 0.00001 0.00000 0.00006 0.00006 1.89823 A45 1.88556 -0.00002 0.00000 0.00008 0.00008 1.88564 A46 1.89905 0.00002 0.00000 0.00015 0.00015 1.89920 A47 1.92907 0.00000 0.00000 -0.00005 -0.00005 1.92901 A48 1.89905 0.00002 0.00000 0.00015 0.00015 1.89920 A49 1.92907 0.00000 0.00000 -0.00006 -0.00006 1.92901 A50 1.92123 -0.00002 0.00000 -0.00026 -0.00026 1.92097 D1 -0.99704 0.00001 0.00000 0.00003 0.00003 -0.99702 D2 -3.12545 0.00001 0.00000 0.00008 0.00008 -3.12536 D3 1.00791 0.00001 0.00000 0.00007 0.00007 1.00798 D4 2.14370 0.00000 0.00000 0.00001 0.00001 2.14371 D5 0.01529 0.00000 0.00000 0.00007 0.00007 0.01536 D6 -2.13453 0.00000 0.00000 0.00005 0.00005 -2.13448 D7 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D8 3.14071 0.00000 0.00000 -0.00001 -0.00001 3.14070 D9 -3.14072 0.00000 0.00000 0.00002 0.00002 -3.14070 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 3.09432 0.00000 0.00000 0.00001 0.00001 3.09433 D12 0.94627 0.00000 0.00000 0.00001 0.00001 0.94628 D13 -1.09628 0.00000 0.00000 -0.00004 -0.00004 -1.09632 D14 -1.03107 0.00000 0.00000 -0.00010 -0.00010 -1.03116 D15 3.10407 0.00000 0.00000 -0.00010 -0.00010 3.10397 D16 1.06152 0.00000 0.00000 -0.00015 -0.00015 1.06137 D17 1.06477 0.00000 0.00000 0.00004 0.00004 1.06481 D18 -1.08328 0.00000 0.00000 0.00004 0.00004 -1.08324 D19 -3.12583 0.00000 0.00000 -0.00002 -0.00002 -3.12585 D20 -0.95470 -0.00001 0.00000 -0.00008 -0.00008 -0.95477 D21 -3.07827 0.00000 0.00000 -0.00001 -0.00001 -3.07828 D22 1.16829 0.00000 0.00000 -0.00007 -0.00007 1.16822 D23 1.08160 -0.00001 0.00000 -0.00012 -0.00012 1.08148 D24 -1.04196 0.00000 0.00000 -0.00006 -0.00006 -1.04202 D25 -3.07859 0.00000 0.00000 -0.00012 -0.00012 -3.07871 D26 -3.12043 0.00000 0.00000 -0.00001 -0.00001 -3.12044 D27 1.03919 0.00000 0.00000 0.00005 0.00005 1.03924 D28 -0.99744 0.00000 0.00000 -0.00001 -0.00001 -0.99744 D29 0.99705 -0.00001 0.00000 -0.00003 -0.00003 0.99702 D30 -2.14370 0.00000 0.00000 -0.00001 -0.00001 -2.14371 D31 3.12546 -0.00001 0.00000 -0.00009 -0.00009 3.12536 D32 -0.01529 0.00000 0.00000 -0.00008 -0.00008 -0.01536 D33 -1.00791 -0.00001 0.00000 -0.00008 -0.00008 -1.00798 D34 2.13454 0.00000 0.00000 -0.00006 -0.00006 2.13448 D35 -0.94624 0.00000 0.00000 -0.00004 -0.00004 -0.94628 D36 -3.09428 0.00000 0.00000 -0.00005 -0.00005 -3.09433 D37 1.09632 0.00000 0.00000 0.00000 0.00000 1.09633 D38 -3.10405 0.00000 0.00000 0.00007 0.00007 -3.10397 D39 1.03110 0.00000 0.00000 0.00007 0.00007 1.03116 D40 -1.06149 0.00000 0.00000 0.00012 0.00012 -1.06137 D41 1.08331 0.00000 0.00000 -0.00007 -0.00007 1.08324 D42 -1.06473 0.00000 0.00000 -0.00007 -0.00007 -1.06481 D43 3.12587 0.00000 0.00000 -0.00002 -0.00002 3.12585 D44 3.07829 0.00000 0.00000 -0.00001 -0.00001 3.07828 D45 -1.16827 0.00000 0.00000 0.00005 0.00005 -1.16822 D46 0.95472 0.00001 0.00000 0.00006 0.00006 0.95478 D47 1.04198 0.00000 0.00000 0.00005 0.00005 1.04203 D48 3.07861 0.00000 0.00000 0.00010 0.00010 3.07871 D49 -1.08159 0.00001 0.00000 0.00011 0.00011 -1.08148 D50 -1.03917 0.00000 0.00000 -0.00007 -0.00007 -1.03924 D51 0.99746 0.00000 0.00000 -0.00001 -0.00001 0.99744 D52 3.12044 0.00000 0.00000 0.00000 0.00000 3.12044 D53 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D54 2.12048 0.00000 0.00000 0.00004 0.00004 2.12052 D55 -2.13734 0.00000 0.00000 0.00009 0.00009 -2.13724 D56 -2.12054 0.00000 0.00000 0.00002 0.00002 -2.12052 D57 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D58 2.02534 0.00000 0.00000 0.00009 0.00009 2.02542 D59 2.13727 0.00000 0.00000 -0.00003 -0.00003 2.13724 D60 -2.02541 0.00000 0.00000 -0.00002 -0.00002 -2.02542 D61 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D62 1.86418 0.00001 0.00000 0.00044 0.00044 1.86462 D63 -2.30599 0.00001 0.00000 0.00036 0.00036 -2.30562 D64 -0.22448 0.00000 0.00000 0.00037 0.00037 -0.22410 D65 -1.86412 -0.00001 0.00000 -0.00050 -0.00050 -1.86462 D66 0.22454 0.00000 0.00000 -0.00044 -0.00044 0.22410 D67 2.30605 -0.00001 0.00000 -0.00043 -0.00043 2.30563 D68 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D69 2.10973 0.00000 0.00000 -0.00002 -0.00002 2.10971 D70 -2.10441 0.00000 0.00000 0.00001 0.00001 -2.10441 D71 -2.10976 0.00000 0.00000 0.00005 0.00005 -2.10971 D72 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D73 2.06902 0.00000 0.00000 0.00005 0.00005 2.06907 D74 2.10438 0.00000 0.00000 0.00003 0.00003 2.10441 D75 -2.06906 0.00000 0.00000 -0.00001 -0.00001 -2.06907 D76 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D77 0.37484 -0.00001 0.00000 -0.00067 -0.00067 0.37417 D78 2.43387 0.00001 0.00000 -0.00036 -0.00036 2.43351 D79 -1.73777 0.00000 0.00000 -0.00062 -0.00062 -1.73839 D80 -0.37487 0.00001 0.00000 0.00070 0.00070 -0.37417 D81 -2.43390 -0.00001 0.00000 0.00039 0.00039 -2.43351 D82 1.73774 0.00000 0.00000 0.00065 0.00065 1.73839 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001300 0.001800 YES RMS Displacement 0.000154 0.001200 YES Predicted change in Energy=-6.123811D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.511 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3387 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0866 -DE/DX = 0.0 ! ! R4 R(2,7) 1.5493 -DE/DX = 0.0 ! ! R5 R(2,12) 1.0939 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5573 -DE/DX = 0.0 ! ! R7 R(3,4) 1.511 -DE/DX = 0.0 ! ! R8 R(3,9) 1.5493 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0939 -DE/DX = 0.0 ! ! R10 R(3,13) 1.5573 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0866 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0971 -DE/DX = 0.0 ! ! R13 R(7,9) 1.5538 -DE/DX = -0.0001 ! ! R14 R(7,19) 1.425 -DE/DX = 0.0001 ! ! R15 R(9,10) 1.0971 -DE/DX = 0.0 ! ! R16 R(9,20) 1.425 -DE/DX = 0.0001 ! ! R17 R(13,14) 1.0974 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0941 -DE/DX = 0.0 ! ! R19 R(13,16) 1.556 -DE/DX = 0.0 ! ! R20 R(16,17) 1.0974 -DE/DX = 0.0 ! ! R21 R(16,18) 1.0941 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4135 -DE/DX = 0.0 ! ! R23 R(20,21) 1.4135 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0968 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0997 -DE/DX = 0.0 ! ! A1 A(2,1,4) 114.4404 -DE/DX = 0.0 ! ! A2 A(2,1,5) 121.5122 -DE/DX = 0.0 ! ! A3 A(4,1,5) 124.0473 -DE/DX = 0.0 ! ! A4 A(1,2,7) 108.8343 -DE/DX = 0.0 ! ! A5 A(1,2,12) 112.5824 -DE/DX = 0.0 ! ! A6 A(1,2,16) 108.2598 -DE/DX = 0.0 ! ! A7 A(7,2,12) 109.7826 -DE/DX = 0.0 ! ! A8 A(7,2,16) 106.0768 -DE/DX = 0.0 ! ! A9 A(12,2,16) 111.0691 -DE/DX = 0.0 ! ! A10 A(4,3,9) 108.8349 -DE/DX = 0.0 ! ! A11 A(4,3,11) 112.5825 -DE/DX = 0.0 ! ! A12 A(4,3,13) 108.2595 -DE/DX = 0.0 ! ! A13 A(9,3,11) 109.7827 -DE/DX = 0.0 ! ! A14 A(9,3,13) 106.0765 -DE/DX = 0.0 ! ! A15 A(11,3,13) 111.069 -DE/DX = 0.0 ! ! A16 A(1,4,3) 114.4405 -DE/DX = 0.0 ! ! A17 A(1,4,6) 124.0473 -DE/DX = 0.0 ! ! A18 A(3,4,6) 121.5123 -DE/DX = 0.0 ! ! A19 A(2,7,8) 109.3558 -DE/DX = 0.0 ! ! A20 A(2,7,9) 109.5188 -DE/DX = 0.0 ! ! A21 A(2,7,19) 113.7502 -DE/DX = 0.0 ! ! A22 A(8,7,9) 111.9964 -DE/DX = 0.0 ! ! A23 A(8,7,19) 107.2745 -DE/DX = 0.0 ! ! A24 A(9,7,19) 104.9215 -DE/DX = 0.0 ! ! A25 A(3,9,7) 109.5187 -DE/DX = 0.0 ! ! A26 A(3,9,10) 109.3554 -DE/DX = 0.0 ! ! A27 A(3,9,20) 113.751 -DE/DX = 0.0 ! ! A28 A(7,9,10) 111.9965 -DE/DX = 0.0 ! ! A29 A(7,9,20) 104.9214 -DE/DX = 0.0 ! ! A30 A(10,9,20) 107.2742 -DE/DX = 0.0 ! ! A31 A(3,13,14) 109.5385 -DE/DX = 0.0 ! ! A32 A(3,13,15) 109.2237 -DE/DX = 0.0 ! ! A33 A(3,13,16) 109.3728 -DE/DX = 0.0 ! ! A34 A(14,13,15) 106.8328 -DE/DX = 0.0 ! ! A35 A(14,13,16) 110.8463 -DE/DX = 0.0 ! ! A36 A(15,13,16) 110.98 -DE/DX = 0.0 ! ! A37 A(2,16,13) 109.3728 -DE/DX = 0.0 ! ! A38 A(2,16,17) 109.5384 -DE/DX = 0.0 ! ! A39 A(2,16,18) 109.224 -DE/DX = 0.0 ! ! A40 A(13,16,17) 110.8462 -DE/DX = 0.0 ! ! A41 A(13,16,18) 110.98 -DE/DX = 0.0 ! ! A42 A(17,16,18) 106.8328 -DE/DX = 0.0 ! ! A43 A(7,19,21) 108.7576 -DE/DX = 0.0 ! ! A44 A(9,20,21) 108.7574 -DE/DX = 0.0 ! ! A45 A(19,21,20) 108.0348 -DE/DX = 0.0 ! ! A46 A(19,21,22) 108.8078 -DE/DX = 0.0 ! ! A47 A(19,21,23) 110.5274 -DE/DX = 0.0 ! ! A48 A(20,21,22) 108.8074 -DE/DX = 0.0 ! ! A49 A(20,21,23) 110.5277 -DE/DX = 0.0 ! ! A50 A(22,21,23) 110.0784 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -57.1264 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -179.0749 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 57.7491 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 122.8247 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) 0.8763 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -122.2997 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.0004 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 179.9496 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -179.9501 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) -0.0002 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) 177.2913 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 54.2174 -DE/DX = 0.0 ! ! D13 D(1,2,7,19) -62.8123 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) -59.0759 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 177.8503 -DE/DX = 0.0 ! ! D16 D(12,2,7,19) 60.8205 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 61.0067 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -62.0671 -DE/DX = 0.0 ! ! D19 D(16,2,7,19) -179.0969 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -54.7001 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -176.3716 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 66.9383 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 61.9714 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -59.7001 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -176.3902 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) -178.7873 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 59.5412 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -57.1489 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 57.1265 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -122.8248 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 179.0755 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) -0.8758 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -57.7488 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 122.2998 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -54.2154 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) -177.2891 -DE/DX = 0.0 ! ! D37 D(4,3,9,20) 62.8147 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -177.8488 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) 59.0775 -DE/DX = 0.0 ! ! D40 D(11,3,9,20) -60.8187 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 62.0689 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -61.0048 -DE/DX = 0.0 ! ! D43 D(13,3,9,20) 179.099 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 176.3729 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -66.937 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 54.7013 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 59.7011 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 176.3911 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -61.9706 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -59.5401 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 57.15 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) 178.7883 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) -0.0014 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) 121.4945 -DE/DX = 0.0 ! ! D55 D(2,7,9,20) -122.4604 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) -121.4978 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) -0.0019 -DE/DX = 0.0 ! ! D58 D(8,7,9,20) 116.0432 -DE/DX = 0.0 ! ! D59 D(19,7,9,3) 122.4567 -DE/DX = 0.0 ! ! D60 D(19,7,9,10) -116.0474 -DE/DX = 0.0 ! ! D61 D(19,7,9,20) -0.0023 -DE/DX = 0.0 ! ! D62 D(2,7,19,21) 106.8098 -DE/DX = 0.0 ! ! D63 D(8,7,19,21) -132.1233 -DE/DX = 0.0 ! ! D64 D(9,7,19,21) -12.8616 -DE/DX = 0.0 ! ! D65 D(3,9,20,21) -106.8063 -DE/DX = 0.0 ! ! D66 D(7,9,20,21) 12.8654 -DE/DX = 0.0 ! ! D67 D(10,9,20,21) 132.127 -DE/DX = 0.0 ! ! D68 D(3,13,16,2) -0.0008 -DE/DX = 0.0 ! ! D69 D(3,13,16,17) 120.8788 -DE/DX = 0.0 ! ! D70 D(3,13,16,18) -120.574 -DE/DX = 0.0 ! ! D71 D(14,13,16,2) -120.8806 -DE/DX = 0.0 ! ! D72 D(14,13,16,17) -0.001 -DE/DX = 0.0 ! ! D73 D(14,13,16,18) 118.5462 -DE/DX = 0.0 ! ! D74 D(15,13,16,2) 120.572 -DE/DX = 0.0 ! ! D75 D(15,13,16,17) -118.5484 -DE/DX = 0.0 ! ! D76 D(15,13,16,18) -0.0011 -DE/DX = 0.0 ! ! D77 D(7,19,21,20) 21.477 -DE/DX = 0.0 ! ! D78 D(7,19,21,22) 139.4503 -DE/DX = 0.0 ! ! D79 D(7,19,21,23) -99.5668 -DE/DX = 0.0 ! ! D80 D(9,20,21,19) -21.4786 -DE/DX = 0.0 ! ! D81 D(9,20,21,22) -139.4521 -DE/DX = 0.0 ! ! 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earth, Horatio, than are dreamt of in your philosophy. -- Hamlet, Act I, Scene 5 Job cpu time: 0 days 0 hours 9 minutes 52.0 seconds. File lengths (MBytes): RWF= 101 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 31 16:42:29 2017.