Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5408. 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 08-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\E2 Endo TS PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-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 0.58951 0.71473 1.44202 C 1.01564 1.36595 0.31605 C 1.01698 -1.36619 0.31522 C 0.59011 -0.71609 1.44151 H 0.08003 1.2405 2.24431 H 0.08098 -1.24284 2.24339 C 2.07999 0.77155 -0.57322 H 1.99839 1.15669 -1.60664 H 3.06244 1.13651 -0.20174 C 2.08057 -0.77024 -0.57387 H 1.99889 -1.15458 -1.60759 H 3.06342 -1.13478 -0.20305 H 0.86005 -2.43838 0.19844 H 0.85809 2.43818 0.20025 C -0.63563 -0.68866 -0.9714 H -0.24729 -1.43373 -1.63602 C -0.63565 0.68942 -0.97063 H -0.24796 1.43506 -1.63505 O -1.74465 -1.16496 -0.24 O -1.74502 1.16477 -0.23899 C -2.41316 -0.00042 0.31832 H -3.45201 -0.00043 -0.03468 H -2.26788 -0.00091 1.40637 Add virtual bond connecting atoms C15 and C3 Dist= 4.16D+00. Add virtual bond connecting atoms H16 and C3 Dist= 4.40D+00. Add virtual bond connecting atoms H16 and H11 Dist= 4.28D+00. Add virtual bond connecting atoms C17 and C2 Dist= 4.16D+00. Add virtual bond connecting atoms H18 and C2 Dist= 4.39D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3688 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4308 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0861 calculate D2E/DX2 analytically ! ! R4 R(2,7) 1.509 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.0899 calculate D2E/DX2 analytically ! ! R6 R(2,17) 2.2 calculate D2E/DX2 analytically ! ! R7 R(2,18) 2.3256 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.3687 calculate D2E/DX2 analytically ! ! R9 R(3,10) 1.5089 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.0899 calculate D2E/DX2 analytically ! ! R11 R(3,15) 2.2013 calculate D2E/DX2 analytically ! ! R12 R(3,16) 2.326 calculate D2E/DX2 analytically ! ! R13 R(4,6) 1.0861 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.1059 calculate D2E/DX2 analytically ! ! R15 R(7,9) 1.1119 calculate D2E/DX2 analytically ! ! R16 R(7,10) 1.5418 calculate D2E/DX2 analytically ! ! R17 R(10,11) 1.1059 calculate D2E/DX2 analytically ! ! R18 R(10,12) 1.1119 calculate D2E/DX2 analytically ! ! R19 R(11,16) 2.2636 calculate D2E/DX2 analytically ! ! R20 R(15,16) 1.0713 calculate D2E/DX2 analytically ! ! R21 R(15,17) 1.3781 calculate D2E/DX2 analytically ! ! R22 R(15,19) 1.4113 calculate D2E/DX2 analytically ! ! R23 R(17,18) 1.0713 calculate D2E/DX2 analytically ! ! R24 R(17,20) 1.4114 calculate D2E/DX2 analytically ! ! R25 R(19,21) 1.4542 calculate D2E/DX2 analytically ! ! R26 R(20,21) 1.4542 calculate D2E/DX2 analytically ! ! R27 R(21,22) 1.0972 calculate D2E/DX2 analytically ! ! R28 R(21,23) 1.0977 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.382 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 121.5586 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 118.9825 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 121.1298 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 120.6938 calculate D2E/DX2 analytically ! ! A6 A(1,2,17) 95.8044 calculate D2E/DX2 analytically ! ! A7 A(1,2,18) 122.3538 calculate D2E/DX2 analytically ! ! A8 A(7,2,14) 115.2693 calculate D2E/DX2 analytically ! ! A9 A(7,2,17) 93.648 calculate D2E/DX2 analytically ! ! A10 A(7,2,18) 84.2914 calculate D2E/DX2 analytically ! ! A11 A(14,2,17) 97.5787 calculate D2E/DX2 analytically ! ! A12 A(14,2,18) 78.6433 calculate D2E/DX2 analytically ! ! A13 A(4,3,10) 121.1384 calculate D2E/DX2 analytically ! ! A14 A(4,3,13) 120.6981 calculate D2E/DX2 analytically ! ! A15 A(4,3,15) 95.7754 calculate D2E/DX2 analytically ! ! A16 A(4,3,16) 122.3149 calculate D2E/DX2 analytically ! ! A17 A(10,3,13) 115.2706 calculate D2E/DX2 analytically ! ! A18 A(10,3,15) 93.625 calculate D2E/DX2 analytically ! ! A19 A(10,3,16) 84.2782 calculate D2E/DX2 analytically ! ! A20 A(13,3,15) 97.5893 calculate D2E/DX2 analytically ! ! A21 A(13,3,16) 78.6555 calculate D2E/DX2 analytically ! ! A22 A(1,4,3) 118.385 calculate D2E/DX2 analytically ! ! A23 A(1,4,6) 118.9807 calculate D2E/DX2 analytically ! ! A24 A(3,4,6) 121.5588 calculate D2E/DX2 analytically ! ! A25 A(2,7,8) 111.191 calculate D2E/DX2 analytically ! ! A26 A(2,7,9) 107.2796 calculate D2E/DX2 analytically ! ! A27 A(2,7,10) 113.23 calculate D2E/DX2 analytically ! ! A28 A(8,7,9) 105.2535 calculate D2E/DX2 analytically ! ! A29 A(8,7,10) 110.3593 calculate D2E/DX2 analytically ! ! A30 A(9,7,10) 109.1494 calculate D2E/DX2 analytically ! ! A31 A(3,10,7) 113.2309 calculate D2E/DX2 analytically ! ! A32 A(3,10,11) 111.1896 calculate D2E/DX2 analytically ! ! A33 A(3,10,12) 107.2808 calculate D2E/DX2 analytically ! ! A34 A(7,10,11) 110.3593 calculate D2E/DX2 analytically ! ! A35 A(7,10,12) 109.1494 calculate D2E/DX2 analytically ! ! A36 A(11,10,12) 105.253 calculate D2E/DX2 analytically ! ! A37 A(10,11,16) 97.3476 calculate D2E/DX2 analytically ! ! A38 A(3,15,17) 107.9074 calculate D2E/DX2 analytically ! ! A39 A(3,15,19) 100.5547 calculate D2E/DX2 analytically ! ! A40 A(16,15,17) 134.0941 calculate D2E/DX2 analytically ! ! A41 A(16,15,19) 111.8174 calculate D2E/DX2 analytically ! ! A42 A(17,15,19) 109.7063 calculate D2E/DX2 analytically ! ! A43 A(3,16,11) 56.395 calculate D2E/DX2 analytically ! ! A44 A(11,16,15) 105.435 calculate D2E/DX2 analytically ! ! A45 A(2,17,15) 107.9282 calculate D2E/DX2 analytically ! ! A46 A(2,17,20) 100.5574 calculate D2E/DX2 analytically ! ! A47 A(15,17,18) 134.0793 calculate D2E/DX2 analytically ! ! A48 A(15,17,20) 109.7005 calculate D2E/DX2 analytically ! ! A49 A(18,17,20) 111.8098 calculate D2E/DX2 analytically ! ! A50 A(15,19,21) 106.8544 calculate D2E/DX2 analytically ! ! A51 A(17,20,21) 106.8545 calculate D2E/DX2 analytically ! ! A52 A(19,21,20) 106.4575 calculate D2E/DX2 analytically ! ! A53 A(19,21,22) 108.1637 calculate D2E/DX2 analytically ! ! A54 A(19,21,23) 108.6241 calculate D2E/DX2 analytically ! ! A55 A(20,21,22) 108.1636 calculate D2E/DX2 analytically ! ! A56 A(20,21,23) 108.6276 calculate D2E/DX2 analytically ! ! A57 A(22,21,23) 116.3726 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -31.785 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) 168.4242 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,17) 66.0376 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,18) 72.399 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,7) 160.2049 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,14) 0.4141 calculate D2E/DX2 analytically ! ! D7 D(5,1,2,17) -101.9725 calculate D2E/DX2 analytically ! ! D8 D(5,1,2,18) -95.6111 calculate D2E/DX2 analytically ! ! D9 D(2,1,4,3) 0.0119 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,6) -168.3206 calculate D2E/DX2 analytically ! ! D11 D(5,1,4,3) 168.337 calculate D2E/DX2 analytically ! ! D12 D(5,1,4,6) 0.0045 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,8) 155.2118 calculate D2E/DX2 analytically ! ! D14 D(1,2,7,9) -90.199 calculate D2E/DX2 analytically ! ! D15 D(1,2,7,10) 30.2896 calculate D2E/DX2 analytically ! ! D16 D(14,2,7,8) -43.9651 calculate D2E/DX2 analytically ! ! D17 D(14,2,7,9) 70.624 calculate D2E/DX2 analytically ! ! D18 D(14,2,7,10) -168.8874 calculate D2E/DX2 analytically ! ! D19 D(17,2,7,8) 56.1854 calculate D2E/DX2 analytically ! ! D20 D(17,2,7,9) 170.7745 calculate D2E/DX2 analytically ! ! D21 D(17,2,7,10) -68.7369 calculate D2E/DX2 analytically ! ! D22 D(18,2,7,8) 30.607 calculate D2E/DX2 analytically ! ! D23 D(18,2,7,9) 145.1961 calculate D2E/DX2 analytically ! ! D24 D(18,2,7,10) -94.3153 calculate D2E/DX2 analytically ! ! D25 D(1,2,17,15) -57.6537 calculate D2E/DX2 analytically ! ! D26 D(1,2,17,20) 57.2256 calculate D2E/DX2 analytically ! ! D27 D(7,2,17,15) 64.1613 calculate D2E/DX2 analytically ! ! D28 D(7,2,17,20) 179.0406 calculate D2E/DX2 analytically ! ! D29 D(14,2,17,15) -179.7353 calculate D2E/DX2 analytically ! ! D30 D(14,2,17,20) -64.856 calculate D2E/DX2 analytically ! ! D31 D(10,3,4,1) 31.7581 calculate D2E/DX2 analytically ! ! D32 D(10,3,4,6) -160.2245 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,1) -168.4026 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,6) -0.3852 calculate D2E/DX2 analytically ! ! D35 D(15,3,4,1) -66.0207 calculate D2E/DX2 analytically ! ! D36 D(15,3,4,6) 101.9967 calculate D2E/DX2 analytically ! ! D37 D(16,3,4,1) -72.3837 calculate D2E/DX2 analytically ! ! D38 D(16,3,4,6) 95.6337 calculate D2E/DX2 analytically ! ! D39 D(4,3,10,7) -30.2546 calculate D2E/DX2 analytically ! ! D40 D(4,3,10,11) -155.1763 calculate D2E/DX2 analytically ! ! D41 D(4,3,10,12) 90.2352 calculate D2E/DX2 analytically ! ! D42 D(13,3,10,7) 168.8759 calculate D2E/DX2 analytically ! ! D43 D(13,3,10,11) 43.9542 calculate D2E/DX2 analytically ! ! D44 D(13,3,10,12) -70.6342 calculate D2E/DX2 analytically ! ! D45 D(15,3,10,7) 68.7247 calculate D2E/DX2 analytically ! ! D46 D(15,3,10,11) -56.197 calculate D2E/DX2 analytically ! ! D47 D(15,3,10,12) -170.7855 calculate D2E/DX2 analytically ! ! D48 D(16,3,10,7) 94.2972 calculate D2E/DX2 analytically ! ! D49 D(16,3,10,11) -30.6245 calculate D2E/DX2 analytically ! ! D50 D(16,3,10,12) -145.2129 calculate D2E/DX2 analytically ! ! D51 D(4,3,15,17) 57.6653 calculate D2E/DX2 analytically ! ! D52 D(4,3,15,19) -57.2118 calculate D2E/DX2 analytically ! ! D53 D(10,3,15,17) -64.1508 calculate D2E/DX2 analytically ! ! D54 D(10,3,15,19) -179.028 calculate D2E/DX2 analytically ! ! D55 D(13,3,15,17) 179.7471 calculate D2E/DX2 analytically ! ! D56 D(13,3,15,19) 64.87 calculate D2E/DX2 analytically ! ! D57 D(4,3,16,11) 139.6507 calculate D2E/DX2 analytically ! ! D58 D(10,3,16,11) 16.1767 calculate D2E/DX2 analytically ! ! D59 D(13,3,16,11) -101.061 calculate D2E/DX2 analytically ! ! D60 D(2,7,10,3) -0.0187 calculate D2E/DX2 analytically ! ! D61 D(2,7,10,11) 125.3504 calculate D2E/DX2 analytically ! ! D62 D(2,7,10,12) -119.4415 calculate D2E/DX2 analytically ! ! D63 D(8,7,10,3) -125.3892 calculate D2E/DX2 analytically ! ! D64 D(8,7,10,11) -0.0201 calculate D2E/DX2 analytically ! ! D65 D(8,7,10,12) 115.188 calculate D2E/DX2 analytically ! ! D66 D(9,7,10,3) 119.4021 calculate D2E/DX2 analytically ! ! D67 D(9,7,10,11) -115.2288 calculate D2E/DX2 analytically ! ! D68 D(9,7,10,12) -0.0207 calculate D2E/DX2 analytically ! ! D69 D(3,10,11,16) 31.6781 calculate D2E/DX2 analytically ! ! D70 D(7,10,11,16) -94.8406 calculate D2E/DX2 analytically ! ! D71 D(12,10,11,16) 147.5232 calculate D2E/DX2 analytically ! ! D72 D(10,11,16,3) -22.4192 calculate D2E/DX2 analytically ! ! D73 D(10,11,16,15) 29.8858 calculate D2E/DX2 analytically ! ! D74 D(17,15,16,11) 63.5365 calculate D2E/DX2 analytically ! ! D75 D(19,15,16,11) -143.1354 calculate D2E/DX2 analytically ! ! D76 D(3,15,17,2) -0.0071 calculate D2E/DX2 analytically ! ! D77 D(3,15,17,18) 97.6609 calculate D2E/DX2 analytically ! ! D78 D(3,15,17,20) -108.6936 calculate D2E/DX2 analytically ! ! D79 D(16,15,17,2) -97.6045 calculate D2E/DX2 analytically ! ! D80 D(16,15,17,18) 0.0635 calculate D2E/DX2 analytically ! ! D81 D(16,15,17,20) 153.7089 calculate D2E/DX2 analytically ! ! D82 D(19,15,17,2) 108.6688 calculate D2E/DX2 analytically ! ! D83 D(19,15,17,18) -153.6632 calculate D2E/DX2 analytically ! ! D84 D(19,15,17,20) -0.0177 calculate D2E/DX2 analytically ! ! D85 D(3,15,19,21) 109.5015 calculate D2E/DX2 analytically ! ! D86 D(16,15,19,21) -163.9864 calculate D2E/DX2 analytically ! ! D87 D(17,15,19,21) -4.0121 calculate D2E/DX2 analytically ! ! D88 D(2,17,20,21) -109.496 calculate D2E/DX2 analytically ! ! D89 D(15,17,20,21) 4.0401 calculate D2E/DX2 analytically ! ! D90 D(18,17,20,21) 163.9504 calculate D2E/DX2 analytically ! ! D91 D(15,19,21,20) 6.3345 calculate D2E/DX2 analytically ! ! D92 D(15,19,21,22) 122.3754 calculate D2E/DX2 analytically ! ! D93 D(15,19,21,23) -110.4747 calculate D2E/DX2 analytically ! ! D94 D(17,20,21,19) -6.3447 calculate D2E/DX2 analytically ! ! D95 D(17,20,21,22) -122.3858 calculate D2E/DX2 analytically ! ! D96 D(17,20,21,23) 110.4621 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.589513 0.714727 1.442022 2 6 0 1.015642 1.365946 0.316047 3 6 0 1.016981 -1.366186 0.315218 4 6 0 0.590106 -0.716094 1.441505 5 1 0 0.080030 1.240501 2.244308 6 1 0 0.080983 -1.242844 2.243390 7 6 0 2.079992 0.771548 -0.573223 8 1 0 1.998388 1.156691 -1.606638 9 1 0 3.062438 1.136509 -0.201737 10 6 0 2.080566 -0.770241 -0.573872 11 1 0 1.998886 -1.154575 -1.607586 12 1 0 3.063420 -1.134783 -0.203048 13 1 0 0.860051 -2.438380 0.198443 14 1 0 0.858091 2.438175 0.200253 15 6 0 -0.635629 -0.688656 -0.971396 16 1 0 -0.247288 -1.433725 -1.636015 17 6 0 -0.635650 0.689417 -0.970633 18 1 0 -0.247957 1.435061 -1.635046 19 8 0 -1.744654 -1.164964 -0.240003 20 8 0 -1.745016 1.164773 -0.238989 21 6 0 -2.413155 -0.000423 0.318317 22 1 0 -3.452011 -0.000425 -0.034678 23 1 0 -2.267875 -0.000909 1.406373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368756 0.000000 3 C 2.404707 2.732132 0.000000 4 C 1.430821 2.404709 1.368709 0.000000 5 H 1.086128 2.146927 3.375512 2.175531 0.000000 6 H 2.175518 3.375503 2.146894 1.086136 2.483345 7 C 2.507183 1.508957 2.547396 2.914098 3.486868 8 H 3.387416 2.169400 3.319879 3.844705 4.303128 9 H 2.999200 2.123703 3.273319 3.499258 3.858589 10 C 2.914138 2.547413 1.508922 2.507219 3.998420 11 H 3.844572 3.319662 2.169353 3.387312 4.924986 12 H 3.499594 3.273607 2.123690 2.999523 4.531241 13 H 3.400259 3.809322 1.089891 2.141108 4.281140 14 H 2.141121 1.089911 3.809413 3.400285 2.493584 15 C 3.048777 2.933529 2.201259 2.706524 3.817665 16 H 3.845828 3.639189 2.325994 3.269152 4.723931 17 C 2.706025 2.200000 2.934298 3.048991 3.339422 18 H 3.269340 2.325559 3.640135 3.846425 3.898053 19 O 3.436682 3.786018 2.824073 2.912054 3.909928 20 O 2.911763 2.823078 3.787021 3.437225 3.082741 21 C 3.284839 3.691019 3.692039 3.285318 3.386046 22 H 4.361881 4.685072 4.686109 4.362340 4.382806 23 H 2.945857 3.720025 3.720871 2.946316 2.784940 6 7 8 9 10 6 H 0.000000 7 C 3.998390 0.000000 8 H 4.925132 1.105867 0.000000 9 H 4.530898 1.111935 1.762486 0.000000 10 C 3.486926 1.541789 2.187790 2.176753 0.000000 11 H 4.303041 2.187792 2.311266 2.890782 1.105870 12 H 3.858972 2.176754 2.890538 2.271293 1.111937 13 H 2.493604 3.519568 4.180749 4.217877 2.206539 14 H 4.281145 2.206570 2.491452 2.591346 3.519609 15 C 3.339986 3.108912 3.278244 4.195152 2.746342 16 H 3.897946 3.377719 3.428437 4.429169 2.643343 17 C 3.818002 2.745795 2.749728 3.803544 3.108995 18 H 4.724579 2.643306 2.263706 3.619699 3.378086 19 O 3.083222 4.299887 4.611739 5.329763 3.859998 20 O 3.910639 3.859666 3.985424 4.807681 4.300175 21 C 3.386774 4.645337 4.950361 5.616510 4.645659 22 H 4.383520 5.611509 5.789372 6.615026 5.611841 23 H 2.785702 4.839363 5.349698 5.682603 4.839647 11 12 13 14 15 11 H 0.000000 12 H 1.762484 0.000000 13 H 2.491353 2.591408 0.000000 14 H 4.180616 4.218075 4.876556 0.000000 15 C 2.749998 3.804254 2.582076 3.658009 0.000000 16 H 2.263632 3.619882 2.366594 4.425534 1.071287 17 C 3.278231 4.195237 3.658821 2.580773 1.378073 18 H 3.428596 4.429439 4.426388 2.365989 2.258516 19 O 3.985534 4.808311 2.932288 4.466623 1.411291 20 O 4.611858 5.330132 4.467710 2.930981 2.280868 21 C 4.950482 5.617069 4.083122 4.081881 2.301439 22 H 5.789506 6.615584 4.959017 4.957715 3.046820 23 H 5.349780 5.683187 4.145393 4.144336 2.964963 16 17 18 19 20 16 H 0.000000 17 C 2.258604 0.000000 18 H 2.868786 1.071324 0.000000 19 O 2.064749 2.280886 3.308531 0.000000 20 O 3.308635 1.411368 2.064756 2.329737 0.000000 21 C 3.250346 2.301477 3.250281 1.454225 1.454194 22 H 3.858611 3.046930 3.858466 2.076867 2.076839 23 H 3.923246 2.964939 3.923303 2.083108 2.083126 21 22 23 21 C 0.000000 22 H 1.097191 0.000000 23 H 1.097712 1.865156 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 0.589513 0.714727 1.442022 2 6 0 1.015642 1.365946 0.316047 3 6 0 1.016981 -1.366186 0.315218 4 6 0 0.590106 -0.716094 1.441505 5 1 0 0.080030 1.240501 2.244308 6 1 0 0.080983 -1.242844 2.243390 7 6 0 2.079992 0.771548 -0.573223 8 1 0 1.998388 1.156691 -1.606638 9 1 0 3.062438 1.136509 -0.201737 10 6 0 2.080566 -0.770241 -0.573872 11 1 0 1.998886 -1.154575 -1.607586 12 1 0 3.063420 -1.134783 -0.203048 13 1 0 0.860051 -2.438380 0.198443 14 1 0 0.858091 2.438175 0.200253 15 6 0 -0.635629 -0.688656 -0.971396 16 1 0 -0.247288 -1.433725 -1.636015 17 6 0 -0.635650 0.689417 -0.970633 18 1 0 -0.247957 1.435061 -1.635046 19 8 0 -1.744654 -1.164964 -0.240003 20 8 0 -1.745016 1.164773 -0.238989 21 6 0 -2.413155 -0.000423 0.318317 22 1 0 -3.452011 -0.000425 -0.034678 23 1 0 -2.267875 -0.000909 1.406373 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9506260 1.0792095 0.9899081 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.114018321195 1.350638369542 2.725026818914 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 1.919285442194 2.581263923097 0.597242436438 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 1.921815727932 -2.581717315824 0.595675853474 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 1.115138898651 -1.353221465652 2.724049830503 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 0.151234992910 2.344207248067 4.241127639162 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 0.153035849602 -2.348634695424 4.239392870572 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 19 - 22 3.930615439210 1.458014466741 -1.083234321753 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 23 - 23 3.776406235975 2.185829260458 -3.036105653369 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 24 - 24 5.787169327247 2.147690785230 -0.381227519552 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 25 - 28 3.931700109531 -1.455544497967 -1.084460754013 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H11 Shell 11 S 6 bf 29 - 29 3.777347270901 -2.181830499802 -3.037897113743 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 30 - 30 5.789024990463 -2.144429062605 -0.383704950512 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 31 - 31 1.625260983312 -4.607870333841 0.375003084306 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 1.621557222819 4.607483088154 0.378423488607 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C15 Shell 15 SP 6 bf 33 - 36 -1.201164562263 -1.301371134197 -1.835672245262 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H16 Shell 16 S 6 bf 37 - 37 -0.467306441788 -2.709347502480 -3.091620137975 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C17 Shell 17 SP 6 bf 38 - 41 -1.201204217482 1.302809426928 -1.834230384223 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 42 - 42 -0.468570608138 2.711872371390 -3.089788993352 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O19 Shell 19 SP 6 bf 43 - 46 -3.296918096821 -2.201462785737 -0.453539779753 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O20 Shell 20 SP 6 bf 47 - 50 -3.297602128603 2.201102105921 -0.451623597454 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C21 Shell 21 SP 6 bf 51 - 54 -4.560201881849 -0.000799211138 0.601532114760 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H22 Shell 22 S 6 bf 55 - 55 -6.523355213354 -0.000802968706 -0.065531761518 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H23 Shell 23 S 6 bf 56 - 56 -4.285662469274 -0.001717621099 2.657659972003 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.0379601686 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.860590057573E-02 A.U. after 17 cycles NFock= 16 Conv=0.84D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.44D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.66D-04 Max=7.66D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.52D-04 Max=2.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.96D-05 Max=4.79D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=7.18D-06 Max=9.20D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.87D-06 Max=2.23D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=4.43D-07 Max=5.22D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 39 RMS=9.66D-08 Max=7.52D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 4 RMS=1.26D-08 Max=9.52D-08 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.39D-09 Max=9.77D-09 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16762 -1.08726 -1.05799 -0.96542 -0.95409 Alpha occ. eigenvalues -- -0.94911 -0.87045 -0.80283 -0.79110 -0.76394 Alpha occ. eigenvalues -- -0.65927 -0.63369 -0.62284 -0.60041 -0.58295 Alpha occ. eigenvalues -- -0.56830 -0.55526 -0.53055 -0.50641 -0.49872 Alpha occ. eigenvalues -- -0.49241 -0.48470 -0.46346 -0.46266 -0.44428 Alpha occ. eigenvalues -- -0.43078 -0.42322 -0.39011 -0.31167 -0.30043 Alpha virt. eigenvalues -- 0.01779 0.02417 0.06101 0.08299 0.08723 Alpha virt. eigenvalues -- 0.11201 0.14367 0.14854 0.16305 0.17153 Alpha virt. eigenvalues -- 0.17249 0.18318 0.18439 0.18887 0.19173 Alpha virt. eigenvalues -- 0.20447 0.20845 0.20896 0.21237 0.21757 Alpha virt. eigenvalues -- 0.22042 0.22665 0.23052 0.23509 0.24078 Alpha virt. eigenvalues -- 0.24169 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16762 -1.08726 -1.05799 -0.96542 -0.95409 1 1 C 1S 0.07703 0.31557 0.02400 -0.31451 -0.29425 2 1PX -0.00636 0.04533 -0.00250 0.00054 0.03215 3 1PY -0.01390 -0.05002 0.01707 0.06770 0.06142 4 1PZ -0.03258 -0.10784 -0.01343 -0.00169 0.00128 5 2 C 1S 0.07699 0.34552 0.04825 -0.08142 -0.03513 6 1PX -0.01874 0.02923 -0.01477 0.03134 0.13202 7 1PY -0.02735 -0.10720 0.00190 0.03831 0.01676 8 1PZ -0.00080 0.01332 -0.00363 -0.13526 -0.13219 9 3 C 1S 0.07692 0.34544 -0.04841 -0.08252 -0.03328 10 1PX -0.01872 0.02912 0.01471 0.03140 0.13208 11 1PY 0.02733 0.10723 0.00183 -0.03817 -0.01661 12 1PZ -0.00077 0.01340 0.00362 -0.13529 -0.13218 13 4 C 1S 0.07700 0.31555 -0.02417 -0.31506 -0.29334 14 1PX -0.00637 0.04529 0.00245 0.00051 0.03234 15 1PY 0.01394 0.05015 0.01702 -0.06731 -0.06203 16 1PZ -0.03254 -0.10778 0.01349 -0.00150 0.00083 17 5 H 1S 0.02558 0.09004 0.01162 -0.13152 -0.12647 18 6 H 1S 0.02556 0.09003 -0.01167 -0.13176 -0.12608 19 7 C 1S 0.05216 0.35899 0.01746 0.12249 0.37728 20 1PX -0.01944 -0.06088 -0.00835 0.00722 0.05510 21 1PY -0.00797 -0.05523 0.01100 -0.02044 -0.07220 22 1PZ 0.00936 0.05372 0.00332 -0.05381 -0.03747 23 8 H 1S 0.02157 0.13696 0.00992 0.08304 0.17212 24 9 H 1S 0.01686 0.13856 0.00670 0.04598 0.17638 25 10 C 1S 0.05214 0.35894 -0.01770 0.12195 0.37828 26 1PX -0.01943 -0.06089 0.00837 0.00737 0.05478 27 1PY 0.00796 0.05516 0.01096 0.02082 0.07168 28 1PZ 0.00936 0.05376 -0.00334 -0.05391 -0.03720 29 11 H 1S 0.02156 0.13694 -0.01001 0.08278 0.17259 30 12 H 1S 0.01686 0.13854 -0.00680 0.04575 0.17685 31 13 H 1S 0.02718 0.11103 -0.02671 -0.01260 -0.01080 32 14 H 1S 0.02722 0.11107 0.02668 -0.01208 -0.01168 33 15 C 1S 0.30253 0.08112 -0.15911 0.37167 -0.22593 34 1PX -0.13571 0.09658 0.11862 0.00976 -0.00360 35 1PY 0.07409 0.01702 0.11602 0.08553 -0.05575 36 1PZ 0.09884 -0.00618 -0.07830 -0.05740 0.00120 37 16 H 1S 0.07462 0.05971 -0.06800 0.16551 -0.07936 38 17 C 1S 0.30251 0.08129 0.15914 0.37183 -0.22624 39 1PX -0.13567 0.09654 -0.11870 0.00984 -0.00379 40 1PY -0.07423 -0.01689 0.11587 -0.08534 0.05553 41 1PZ 0.09871 -0.00611 0.07838 -0.05753 0.00125 42 18 H 1S 0.07463 0.05977 0.06799 0.16569 -0.07966 43 19 O 1S 0.46758 -0.14617 -0.62308 -0.06603 0.07351 44 1PX 0.06422 0.03376 -0.06023 0.17272 -0.13724 45 1PY 0.21103 -0.05264 -0.08835 -0.04856 0.04336 46 1PZ -0.02829 -0.00904 0.02990 -0.14583 0.08752 47 20 O 1S 0.46745 -0.14582 0.62320 -0.06622 0.07392 48 1PX 0.06428 0.03381 0.06023 0.17281 -0.13744 49 1PY -0.21096 0.05262 -0.08840 0.04879 -0.04357 50 1PZ -0.02844 -0.00902 -0.02992 -0.14582 0.08756 51 21 C 1S 0.32499 -0.12341 0.00011 -0.34993 0.26303 52 1PX 0.15298 -0.02535 -0.00001 0.02602 -0.02720 53 1PY 0.00006 0.00004 0.24749 -0.00005 0.00014 54 1PZ -0.11639 0.03702 0.00009 -0.03149 -0.00302 55 22 H 1S 0.09806 -0.04796 0.00004 -0.16082 0.12858 56 23 H 1S 0.10481 -0.03397 0.00004 -0.17290 0.10554 6 7 8 9 10 O O O O O Eigenvalues -- -0.94911 -0.87045 -0.80283 -0.79110 -0.76394 1 1 C 1S 0.23472 -0.03353 0.17151 -0.24729 -0.20690 2 1PX 0.03545 -0.01977 0.01352 0.02610 0.08261 3 1PY 0.16350 -0.00045 0.11240 -0.16077 0.22533 4 1PZ -0.09761 -0.00166 -0.01272 0.01342 -0.21249 5 2 C 1S 0.45233 -0.02352 0.09384 -0.03321 0.36099 6 1PX 0.01624 -0.02602 -0.00892 0.18775 -0.01389 7 1PY 0.01378 -0.00339 -0.00970 0.00472 0.14017 8 1PZ 0.02242 -0.02528 0.13869 -0.21518 -0.03393 9 3 C 1S -0.45232 -0.02340 -0.09427 0.03294 0.36094 10 1PX -0.01578 -0.02599 0.00903 -0.18770 -0.01392 11 1PY 0.01375 0.00335 -0.00936 0.00453 -0.14016 12 1PZ -0.02263 -0.02521 -0.13859 0.21526 -0.03405 13 4 C 1S -0.23526 -0.03344 -0.17122 0.24741 -0.20689 14 1PX -0.03549 -0.01975 -0.01368 -0.02597 0.08279 15 1PY 0.16330 0.00037 0.11266 -0.16065 -0.22512 16 1PZ 0.09774 -0.00168 0.01299 -0.01340 -0.21265 17 5 H 1S 0.10284 -0.00966 0.10072 -0.15755 -0.14596 18 6 H 1S -0.10306 -0.00962 -0.10056 0.15763 -0.14595 19 7 C 1S 0.24452 -0.05198 -0.05421 0.35178 -0.14281 20 1PX -0.06270 -0.02779 0.00253 0.02820 -0.16281 21 1PY 0.14436 0.00733 -0.02860 0.19071 0.15457 22 1PZ 0.05367 -0.01814 0.03811 -0.02737 0.11451 23 8 H 1S 0.11532 -0.00764 -0.05696 0.20817 -0.08904 24 9 H 1S 0.11448 -0.03849 -0.02073 0.20045 -0.09678 25 10 C 1S -0.24336 -0.05190 0.05438 -0.35165 -0.14295 26 1PX 0.06277 -0.02778 -0.00236 -0.02822 -0.16270 27 1PY 0.14467 -0.00738 -0.02838 0.19079 -0.15471 28 1PZ -0.05360 -0.01812 -0.03822 0.02746 0.11438 29 11 H 1S -0.11485 -0.00760 0.05704 -0.20810 -0.08908 30 12 H 1S -0.11391 -0.03844 0.02084 -0.20037 -0.09689 31 13 H 1S -0.21413 -0.01006 -0.02488 0.01573 0.25151 32 14 H 1S 0.21412 -0.01014 0.02454 -0.01593 0.25150 33 15 C 1S -0.07749 0.23714 0.32872 0.11725 -0.03476 34 1PX -0.04874 0.12801 -0.01400 -0.01638 0.05705 35 1PY 0.05636 0.21601 -0.23093 -0.08174 -0.07708 36 1PZ -0.00099 -0.09902 -0.03819 0.01016 0.02358 37 16 H 1S -0.07605 0.09161 0.25453 0.06879 0.02618 38 17 C 1S 0.07573 0.23715 -0.32862 -0.11720 -0.03520 39 1PX 0.04882 0.12802 0.01409 0.01640 0.05716 40 1PY 0.05682 -0.21588 -0.23105 -0.08176 0.07676 41 1PZ 0.00123 -0.09925 0.03801 -0.01032 0.02373 42 18 H 1S 0.07535 0.09162 -0.25452 -0.06875 0.02582 43 19 O 1S 0.09404 -0.36935 -0.11274 -0.05271 0.03234 44 1PX -0.05187 -0.10690 0.28465 0.13084 -0.01637 45 1PY 0.02186 0.16943 -0.06004 -0.02502 -0.03373 46 1PZ 0.02260 0.08365 -0.22150 -0.08133 0.03118 47 20 O 1S -0.09373 -0.36944 0.11260 0.05272 0.03245 48 1PX 0.05088 -0.10684 -0.28460 -0.13089 -0.01683 49 1PY 0.02161 -0.16951 -0.06037 -0.02515 0.03361 50 1PZ -0.02181 0.08346 0.22140 0.08124 0.03161 51 21 C 1S 0.00100 0.45544 0.00001 0.00001 0.04490 52 1PX -0.00010 -0.09991 -0.00004 -0.00004 -0.02780 53 1PY -0.06612 -0.00010 0.26669 0.11477 0.00021 54 1PZ 0.00004 0.08096 0.00013 0.00002 0.01496 55 22 H 1S 0.00048 0.24187 0.00001 0.00002 0.03416 56 23 H 1S 0.00046 0.23975 0.00002 -0.00002 0.01978 11 12 13 14 15 O O O O O Eigenvalues -- -0.65927 -0.63369 -0.62284 -0.60041 -0.58295 1 1 C 1S -0.05379 -0.00809 -0.04306 -0.21913 -0.01589 2 1PX 0.10864 -0.15352 0.03096 0.05151 0.07416 3 1PY -0.02638 0.12049 -0.16724 -0.11683 0.05061 4 1PZ -0.16153 0.12364 -0.17861 -0.14188 -0.02781 5 2 C 1S 0.02983 0.00968 -0.05288 0.21665 -0.01621 6 1PX 0.06090 -0.08088 -0.03297 -0.04072 0.05463 7 1PY -0.13822 0.18888 -0.25058 0.17430 -0.00345 8 1PZ 0.05705 -0.03770 -0.06722 -0.13931 0.11536 9 3 C 1S 0.02993 0.00968 -0.05308 -0.21661 -0.01628 10 1PX 0.06076 -0.08070 -0.03308 0.04058 0.05474 11 1PY 0.13810 -0.18894 0.25077 0.17415 0.00369 12 1PZ 0.05706 -0.03777 -0.06682 0.13942 0.11545 13 4 C 1S -0.05388 -0.00799 -0.04278 0.21915 -0.01573 14 1PX 0.10864 -0.15341 0.03082 -0.05146 0.07423 15 1PY 0.02663 -0.12077 0.16724 -0.11700 -0.05060 16 1PZ -0.16152 0.12358 -0.17837 0.14188 -0.02780 17 5 H 1S -0.14268 0.14283 -0.16492 -0.23317 -0.02618 18 6 H 1S -0.14275 0.14291 -0.16468 0.23323 -0.02607 19 7 C 1S 0.00615 0.01657 -0.00643 -0.17501 0.00373 20 1PX 0.00246 0.06718 -0.17454 -0.17805 0.25282 21 1PY -0.06053 0.07480 -0.13676 -0.06658 -0.01702 22 1PZ 0.16284 -0.14026 0.01394 0.07571 0.24962 23 8 H 1S -0.12063 0.10591 -0.03391 -0.13565 -0.17827 24 9 H 1S 0.02455 0.03409 -0.13347 -0.18504 0.20819 25 10 C 1S 0.00601 0.01655 -0.00627 0.17502 0.00383 26 1PX 0.00235 0.06723 -0.17449 0.17807 0.25288 27 1PY 0.06045 -0.07462 0.13656 -0.06641 0.01698 28 1PZ 0.16291 -0.14030 0.01402 -0.07593 0.24961 29 11 H 1S -0.12071 0.10587 -0.03376 0.13571 -0.17826 30 12 H 1S 0.02442 0.03411 -0.13332 0.18502 0.20824 31 13 H 1S -0.08858 0.13504 -0.17693 -0.24162 -0.02285 32 14 H 1S -0.08872 0.13502 -0.17672 0.24167 -0.02258 33 15 C 1S -0.06479 -0.02164 0.02561 -0.04050 0.04663 34 1PX -0.12133 0.00847 0.16654 -0.11760 -0.17513 35 1PY 0.26246 0.02204 -0.08710 0.03092 -0.15618 36 1PZ 0.19199 0.19688 0.06421 0.06229 0.04485 37 16 H 1S -0.26066 -0.08409 0.06546 -0.10086 0.02202 38 17 C 1S -0.06477 -0.02165 0.02567 0.04037 0.04660 39 1PX -0.12128 0.00849 0.16649 0.11752 -0.17521 40 1PY -0.26265 -0.02225 0.08705 0.03090 0.15611 41 1PZ 0.19176 0.19689 0.06434 -0.06207 0.04499 42 18 H 1S -0.26066 -0.08416 0.06538 0.10063 0.02204 43 19 O 1S -0.15151 -0.07764 0.09677 0.02400 -0.07544 44 1PX 0.06158 0.24000 0.10890 0.13958 0.25685 45 1PY 0.27079 0.07603 -0.16937 -0.03836 -0.08807 46 1PZ 0.02483 0.20619 0.20646 -0.11898 -0.14846 47 20 O 1S -0.15150 -0.07765 0.09676 -0.02418 -0.07540 48 1PX 0.06170 0.23996 0.10884 -0.13972 0.25690 49 1PY -0.27076 -0.07616 0.16918 -0.03886 0.08832 50 1PZ 0.02455 0.20623 0.20657 0.11877 -0.14833 51 21 C 1S -0.09754 -0.00455 0.02937 -0.00003 0.12701 52 1PX 0.23972 0.31379 0.09393 -0.00004 -0.20119 53 1PY 0.00006 -0.00005 -0.00014 0.16194 -0.00018 54 1PZ -0.12842 0.32137 0.34915 -0.00025 0.28758 55 22 H 1S -0.17434 -0.26302 -0.11250 0.00006 0.14127 56 23 H 1S -0.12437 0.23441 0.24655 -0.00024 0.24739 16 17 18 19 20 O O O O O Eigenvalues -- -0.56830 -0.55526 -0.53055 -0.50641 -0.49872 1 1 C 1S 0.09759 -0.00388 -0.00218 -0.02649 0.03575 2 1PX -0.07257 0.04762 0.00774 -0.16042 0.10528 3 1PY 0.05112 0.05191 0.29779 0.02347 -0.11829 4 1PZ 0.09712 0.07310 -0.24635 0.24972 -0.13527 5 2 C 1S -0.12184 -0.01253 -0.01954 -0.07389 -0.01701 6 1PX -0.06191 0.08875 -0.26878 -0.10363 -0.03646 7 1PY -0.05795 0.03938 -0.03047 0.41587 -0.00577 8 1PZ 0.00000 0.05630 0.30463 -0.10059 0.09408 9 3 C 1S 0.12182 -0.01254 -0.01950 0.07387 -0.01721 10 1PX 0.06200 0.08887 -0.26873 0.10326 -0.03686 11 1PY -0.05779 -0.03928 0.02995 0.41592 0.00446 12 1PZ -0.00030 0.05633 0.30471 0.10118 0.09373 13 4 C 1S -0.09757 -0.00386 -0.00225 0.02658 0.03565 14 1PX 0.07250 0.04768 0.00810 0.16078 0.10469 15 1PY 0.05153 -0.05192 -0.29757 0.02389 0.11842 16 1PZ -0.09703 0.07307 -0.24661 -0.24992 -0.13446 17 5 H 1S 0.14067 0.03891 -0.03460 0.18545 -0.13599 18 6 H 1S -0.14071 0.03891 -0.03472 -0.18570 -0.13547 19 7 C 1S 0.03318 -0.01799 -0.00899 -0.03509 -0.04530 20 1PX 0.02800 0.20099 0.20894 0.07270 0.11456 21 1PY 0.00593 0.04770 -0.25188 0.01434 0.11499 22 1PZ -0.11391 0.24412 -0.21489 -0.21264 -0.09866 23 8 H 1S 0.10307 -0.16397 0.06813 0.12899 0.08034 24 9 H 1S 0.00906 0.18694 0.01819 -0.01880 0.05437 25 10 C 1S -0.03318 -0.01791 -0.00900 0.03501 -0.04540 26 1PX -0.02820 0.20116 0.20876 -0.07257 0.11480 27 1PY 0.00580 -0.04778 0.25221 0.01407 -0.11486 28 1PZ 0.11394 0.24410 -0.21464 0.21235 -0.09950 29 11 H 1S -0.10307 -0.16399 0.06804 -0.12877 0.08078 30 12 H 1S -0.00920 0.18704 0.01827 0.01872 0.05429 31 13 H 1S 0.09152 0.00685 -0.03044 -0.28780 -0.01054 32 14 H 1S -0.09159 0.00694 -0.03050 0.28775 -0.01140 33 15 C 1S -0.17745 0.06649 0.01934 0.06237 -0.04804 34 1PX -0.20404 0.18537 0.06168 0.00687 -0.03535 35 1PY 0.11472 0.15464 0.06347 -0.01966 -0.34629 36 1PZ 0.21259 -0.20524 0.00687 -0.02065 -0.17696 37 16 H 1S -0.30049 0.08323 -0.01318 0.03840 0.22708 38 17 C 1S 0.17743 0.06658 0.01947 -0.06255 -0.04781 39 1PX 0.20384 0.18547 0.06177 -0.00695 -0.03547 40 1PY 0.11508 -0.15435 -0.06342 -0.01853 0.34652 41 1PZ -0.21241 -0.20559 0.00679 0.02005 -0.17673 42 18 H 1S 0.30045 0.08344 -0.01308 -0.03765 0.22725 43 19 O 1S 0.07704 0.14287 0.04137 -0.04164 -0.11175 44 1PX 0.26737 -0.22134 -0.05036 -0.02745 -0.01216 45 1PY -0.11614 -0.08752 -0.06626 0.11540 0.26894 46 1PZ -0.17573 0.24012 0.04699 -0.01765 -0.02003 47 20 O 1S -0.07712 0.14277 0.04125 0.04123 -0.11199 48 1PX -0.26712 -0.22165 -0.05043 0.02731 -0.01211 49 1PY -0.11629 0.08711 0.06600 0.11435 -0.26957 50 1PZ 0.17548 0.24019 0.04720 0.01774 -0.02029 51 21 C 1S 0.00004 -0.09119 -0.01946 0.00009 0.06371 52 1PX -0.00014 0.24814 -0.05949 0.00066 0.34719 53 1PY 0.32840 0.00014 0.00013 -0.07742 0.00027 54 1PZ 0.00028 0.05967 -0.03577 -0.00026 -0.08024 55 22 H 1S 0.00005 -0.23443 0.04148 -0.00038 -0.20636 56 23 H 1S 0.00011 0.01400 -0.04572 -0.00006 0.00251 21 22 23 24 25 O O O O O Eigenvalues -- -0.49241 -0.48470 -0.46346 -0.46266 -0.44428 1 1 C 1S 0.04148 0.01590 0.02003 0.02619 -0.03239 2 1PX 0.07828 0.03555 -0.04990 0.22515 0.00823 3 1PY -0.26467 0.00498 -0.00991 0.13783 -0.00972 4 1PZ -0.14967 -0.01788 -0.09233 0.04271 -0.00647 5 2 C 1S -0.00916 0.00814 0.01290 0.02034 -0.03722 6 1PX -0.03080 0.03779 -0.13030 0.17022 -0.00556 7 1PY 0.04108 -0.06146 -0.16830 -0.03364 0.07835 8 1PZ 0.02366 0.02146 -0.07868 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0.02295 36 1PZ -0.01538 0.01190 0.03203 -0.00724 0.00616 37 16 H 1S -0.04562 0.04811 0.08044 -0.03773 0.04405 38 17 C 1S -0.01296 -0.02575 0.02340 -0.00522 -0.02418 39 1PX -0.02757 0.00269 0.01529 -0.01433 -0.00292 40 1PY -0.03012 -0.02428 0.04746 -0.02973 -0.02291 41 1PZ 0.01527 0.01186 -0.03195 0.00722 0.00609 42 18 H 1S 0.04536 0.04802 -0.08032 0.03780 0.04400 43 19 O 1S 0.00312 0.00120 -0.00205 0.00054 0.00128 44 1PX -0.00088 0.00565 0.00271 -0.00565 0.00563 45 1PY 0.00638 0.00037 -0.00455 0.00605 -0.00167 46 1PZ -0.00139 -0.00643 -0.00570 -0.00058 -0.00718 47 20 O 1S -0.00312 0.00121 0.00205 -0.00053 0.00128 48 1PX 0.00084 0.00565 -0.00270 0.00567 0.00564 49 1PY 0.00635 -0.00039 -0.00454 0.00606 0.00167 50 1PZ 0.00142 -0.00643 0.00569 0.00057 -0.00717 51 21 C 1S 0.00000 0.00012 0.00000 0.00001 0.01496 52 1PX 0.00000 -0.00007 0.00000 0.00000 0.00233 53 1PY 0.00544 -0.00001 -0.00797 0.00789 0.00000 54 1PZ 0.00004 -0.00411 -0.00002 0.00000 0.01475 55 22 H 1S 0.00001 -0.00045 0.00000 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0.142667 10 C -0.262663 11 H 0.129017 12 H 0.142662 13 H 0.133269 14 H 0.133265 15 C -0.002059 16 H 0.180971 17 C -0.001988 18 H 0.180955 19 O -0.421423 20 O -0.421525 21 C 0.212739 22 H 0.127320 23 H 0.126368 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.028377 2 C 0.028717 3 C 0.028517 4 C -0.028201 7 C 0.008969 10 C 0.009016 15 C 0.178912 17 C 0.178968 19 O -0.421423 20 O -0.421525 21 C 0.466427 APT charges: 1 1 C -0.171594 2 C -0.104548 3 C -0.104751 4 C -0.171405 5 H 0.143217 6 H 0.143204 7 C -0.262717 8 H 0.129019 9 H 0.142667 10 C -0.262663 11 H 0.129017 12 H 0.142662 13 H 0.133269 14 H 0.133265 15 C -0.002059 16 H 0.180971 17 C -0.001988 18 H 0.180955 19 O -0.421423 20 O -0.421525 21 C 0.212739 22 H 0.127320 23 H 0.126368 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.028377 2 C 0.028717 3 C 0.028517 4 C -0.028201 7 C 0.008969 10 C 0.009016 15 C 0.178912 17 C 0.178968 19 O -0.421423 20 O -0.421525 21 C 0.466427 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1303 Y= 0.0005 Z= -0.8303 Tot= 1.4024 N-N= 3.820379601686D+02 E-N=-6.878111884297D+02 KE=-3.753810346556D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.167623 -1.025791 2 O -1.087263 -1.118674 3 O -1.057990 -0.868523 4 O -0.965421 -0.962850 5 O -0.954085 -0.975797 6 O -0.949113 -0.987207 7 O -0.870448 -0.802730 8 O -0.802827 -0.747511 9 O -0.791096 -0.809111 10 O -0.763936 -0.794235 11 O -0.659273 -0.634980 12 O -0.633689 -0.604575 13 O -0.622839 -0.606540 14 O -0.600410 -0.640740 15 O -0.582951 -0.549253 16 O -0.568297 -0.542141 17 O -0.555263 -0.510370 18 O -0.530548 -0.500525 19 O -0.506412 -0.530947 20 O -0.498718 -0.476005 21 O -0.492405 -0.499386 22 O -0.484697 -0.337205 23 O -0.463464 -0.417741 24 O -0.462664 -0.472845 25 O -0.444282 -0.398541 26 O -0.430775 -0.451189 27 O -0.423224 -0.446125 28 O -0.390110 -0.390568 29 O -0.311666 -0.374467 30 O -0.300430 -0.292480 31 V 0.017793 -0.303662 32 V 0.024170 -0.279389 33 V 0.061013 -0.189888 34 V 0.082985 -0.150558 35 V 0.087226 -0.259048 36 V 0.112009 -0.134244 37 V 0.143666 -0.214644 38 V 0.148543 -0.228414 39 V 0.163045 -0.121312 40 V 0.171529 -0.196968 41 V 0.172489 -0.222037 42 V 0.183179 -0.200368 43 V 0.184388 -0.270894 44 V 0.188873 -0.271831 45 V 0.191735 -0.245456 46 V 0.204471 -0.223748 47 V 0.208451 -0.236584 48 V 0.208963 -0.255156 49 V 0.212372 -0.251546 50 V 0.217573 -0.270421 51 V 0.220416 -0.265571 52 V 0.226655 -0.262322 53 V 0.230515 -0.257225 54 V 0.235095 -0.242402 55 V 0.240777 -0.243781 56 V 0.241692 -0.214959 Total kinetic energy from orbitals=-3.753810346556D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 49.717 -0.002 81.886 -7.723 0.017 64.914 Calling FoFJK, ICntrl= 100147 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 -0.000004727 -0.000124557 -0.000022594 2 6 0.013736459 0.005600502 0.010683785 3 6 0.013703327 -0.005594706 0.010648606 4 6 -0.000004590 0.000125057 -0.000024848 5 1 -0.000011920 0.000048239 0.000014670 6 1 -0.000012155 -0.000048306 0.000014544 7 6 -0.000001795 0.000027130 -0.000002573 8 1 0.000000972 0.000004121 -0.000002376 9 1 -0.000007857 0.000000461 -0.000005632 10 6 -0.000001774 -0.000027013 -0.000002646 11 1 0.000000674 -0.000004375 -0.000002648 12 1 -0.000007798 -0.000000230 -0.000006014 13 1 0.000011590 -0.000012507 0.000015027 14 1 0.000009885 0.000011969 0.000013916 15 6 -0.013702439 0.005555286 -0.010646831 16 1 0.000035888 -0.000008614 -0.000000394 17 6 -0.013738242 -0.005559871 -0.010684547 18 1 0.000034599 0.000007297 -0.000001465 19 8 -0.000041905 0.000017777 0.000015561 20 8 -0.000041310 -0.000017271 0.000015385 21 6 0.000033016 -0.000000538 -0.000032739 22 1 0.000009181 0.000000029 0.000012240 23 1 0.000000920 0.000000121 0.000001574 ------------------------------------------------------------------- Cartesian Forces: Max 0.013738242 RMS 0.004394509 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012442031 RMS 0.001551791 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02882 0.00084 0.00299 0.00492 0.00501 Eigenvalues --- 0.00748 0.00899 0.00934 0.01161 0.01261 Eigenvalues --- 0.01489 0.01568 0.01794 0.01855 0.02168 Eigenvalues --- 0.02397 0.02540 0.02604 0.02731 0.02852 Eigenvalues --- 0.03460 0.04236 0.04813 0.04932 0.05146 Eigenvalues --- 0.05224 0.05652 0.05694 0.06519 0.06753 Eigenvalues --- 0.07115 0.07519 0.08542 0.08932 0.09902 Eigenvalues --- 0.10211 0.10394 0.10730 0.12572 0.19334 Eigenvalues --- 0.21248 0.22104 0.22818 0.23535 0.23936 Eigenvalues --- 0.24828 0.25121 0.25160 0.26318 0.26588 Eigenvalues --- 0.26862 0.27603 0.28134 0.29611 0.30625 Eigenvalues --- 0.32093 0.32478 0.35416 0.36135 0.42151 Eigenvalues --- 0.53258 0.53602 0.60881 Eigenvectors required to have negative eigenvalues: R6 R11 D83 D77 D81 1 -0.50538 -0.47604 0.22649 0.20398 -0.20005 R12 D79 D90 R7 D86 1 -0.18155 -0.17522 -0.17336 -0.15439 0.14946 RFO step: Lambda0=8.579541068D-03 Lambda=-2.53135972D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.943 Iteration 1 RMS(Cart)= 0.02525221 RMS(Int)= 0.00160761 Iteration 2 RMS(Cart)= 0.00124792 RMS(Int)= 0.00095720 Iteration 3 RMS(Cart)= 0.00000189 RMS(Int)= 0.00095720 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00095720 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58657 0.00077 0.00000 0.03368 0.03397 2.62055 R2 2.70386 0.00128 0.00000 -0.04072 -0.04031 2.66355 R3 2.05248 0.00004 0.00000 -0.00040 -0.00040 2.05208 R4 2.85152 0.00027 0.00000 0.00410 0.00438 2.85589 R5 2.05963 0.00001 0.00000 -0.00058 -0.00058 2.05906 R6 4.15740 0.01244 0.00000 -0.15895 -0.15962 3.99778 R7 4.39467 0.00553 0.00000 0.03944 0.04006 4.43473 R8 2.58649 0.00052 0.00000 0.03326 0.03335 2.61983 R9 2.85145 -0.00061 0.00000 0.00365 0.00280 2.85425 R10 2.05960 0.00001 0.00000 -0.00055 -0.00055 2.05905 R11 4.15978 0.01144 0.00000 -0.15337 -0.15502 4.00476 R12 4.39549 0.00544 0.00000 0.02686 0.02719 4.42268 R13 2.05250 0.00004 0.00000 -0.00033 -0.00033 2.05217 R14 2.08978 0.00000 0.00000 -0.00071 -0.00071 2.08907 R15 2.10125 -0.00001 0.00000 -0.00159 -0.00159 2.09966 R16 2.91356 0.00071 0.00000 0.00175 0.00196 2.91552 R17 2.08979 0.00012 0.00000 -0.00022 -0.00046 2.08933 R18 2.10126 -0.00001 0.00000 -0.00175 -0.00175 2.09951 R19 4.27764 0.00135 0.00000 0.09512 0.09581 4.37345 R20 2.02444 -0.00080 0.00000 0.00151 0.00239 2.02683 R21 2.60418 -0.00144 0.00000 0.03606 0.03627 2.64045 R22 2.66695 0.00022 0.00000 0.00119 0.00146 2.66841 R23 2.02451 -0.00139 0.00000 0.00170 0.00239 2.02690 R24 2.66710 0.00018 0.00000 0.00227 0.00255 2.66965 R25 2.74809 -0.00046 0.00000 -0.00267 -0.00337 2.74472 R26 2.74803 -0.00046 0.00000 -0.00311 -0.00374 2.74428 R27 2.07339 -0.00001 0.00000 0.00008 0.00008 2.07346 R28 2.07438 0.00000 0.00000 0.00038 0.00038 2.07476 A1 2.06616 0.00032 0.00000 -0.00897 -0.00972 2.05644 A2 2.12160 -0.00021 0.00000 -0.01069 -0.01037 2.11123 A3 2.07664 -0.00011 0.00000 0.02003 0.02039 2.09703 A4 2.11411 -0.00060 0.00000 -0.02264 -0.02502 2.08909 A5 2.10650 0.00037 0.00000 -0.01045 -0.01152 2.09499 A6 1.67210 0.00051 0.00000 0.04417 0.04559 1.71769 A7 2.13548 -0.00069 0.00000 0.04747 0.04662 2.18210 A8 2.01183 0.00028 0.00000 0.00398 0.00307 2.01490 A9 1.63447 -0.00047 0.00000 0.03227 0.03243 1.66690 A10 1.47116 0.00050 0.00000 0.02662 0.02790 1.49906 A11 1.70307 -0.00023 0.00000 0.00852 0.00792 1.71099 A12 1.37259 0.00023 0.00000 0.01187 0.01238 1.38496 A13 2.11426 -0.00041 0.00000 -0.02096 -0.02287 2.09139 A14 2.10658 0.00036 0.00000 -0.01044 -0.01155 2.09503 A15 1.67160 0.00071 0.00000 0.04321 0.04463 1.71622 A16 2.13480 -0.00022 0.00000 0.04760 0.04739 2.18219 A17 2.01185 0.00012 0.00000 0.00356 0.00265 2.01450 A18 1.63406 -0.00059 0.00000 0.02873 0.02868 1.66275 A19 1.47093 -0.00016 0.00000 0.02180 0.02197 1.49290 A20 1.70325 -0.00037 0.00000 0.00948 0.00880 1.71206 A21 1.37280 0.00028 0.00000 0.01289 0.01355 1.38635 A22 2.06621 0.00007 0.00000 -0.00882 -0.00976 2.05644 A23 2.07660 0.00000 0.00000 0.01996 0.02035 2.09696 A24 2.12160 -0.00005 0.00000 -0.01067 -0.01015 2.11145 A25 1.94065 -0.00012 0.00000 -0.00010 0.00014 1.94079 A26 1.87238 0.00005 0.00000 0.00578 0.00614 1.87852 A27 1.97624 0.00011 0.00000 -0.01040 -0.01143 1.96481 A28 1.83702 0.00002 0.00000 0.00210 0.00192 1.83893 A29 1.92613 0.00006 0.00000 0.00194 0.00240 1.92853 A30 1.90502 -0.00013 0.00000 0.00178 0.00196 1.90698 A31 1.97625 0.00073 0.00000 -0.01029 -0.01068 1.96557 A32 1.94062 -0.00057 0.00000 -0.00175 -0.00195 1.93868 A33 1.87240 -0.00033 0.00000 0.00606 0.00601 1.87841 A34 1.92613 0.00003 0.00000 0.00199 0.00224 1.92838 A35 1.90502 -0.00019 0.00000 0.00197 0.00221 1.90723 A36 1.83701 0.00029 0.00000 0.00326 0.00337 1.84039 A37 1.69904 0.00141 0.00000 -0.00458 -0.00482 1.69422 A38 1.88334 -0.00010 0.00000 0.00108 0.00117 1.88451 A39 1.75501 0.00119 0.00000 0.02649 0.02607 1.78108 A40 2.34038 0.00093 0.00000 -0.03430 -0.03816 2.30222 A41 1.95158 -0.00016 0.00000 -0.00669 -0.01067 1.94091 A42 1.91474 -0.00009 0.00000 -0.00778 -0.00825 1.90649 A43 0.98428 -0.00118 0.00000 -0.01451 -0.01482 0.96946 A44 1.84019 0.00173 0.00000 -0.06035 -0.06210 1.77809 A45 1.88370 -0.00069 0.00000 0.00161 0.00072 1.88442 A46 1.75506 0.00149 0.00000 0.02672 0.02688 1.78194 A47 2.34013 0.00169 0.00000 -0.03538 -0.03873 2.30140 A48 1.91464 0.00006 0.00000 -0.00845 -0.00899 1.90565 A49 1.95145 -0.00079 0.00000 -0.00970 -0.01531 1.93614 A50 1.86496 0.00028 0.00000 0.00539 0.00586 1.87082 A51 1.86496 0.00021 0.00000 0.00544 0.00593 1.87089 A52 1.85803 -0.00040 0.00000 0.00067 -0.00003 1.85800 A53 1.88781 0.00031 0.00000 -0.00123 -0.00109 1.88673 A54 1.89585 -0.00013 0.00000 0.00103 0.00120 1.89705 A55 1.88781 0.00027 0.00000 -0.00107 -0.00096 1.88685 A56 1.89591 -0.00008 0.00000 0.00137 0.00158 1.89749 A57 2.03109 -0.00001 0.00000 -0.00067 -0.00067 2.03041 D1 -0.55475 0.00029 0.00000 -0.08706 -0.08664 -0.64139 D2 2.93956 0.00008 0.00000 0.00995 0.00931 2.94887 D3 1.15257 -0.00006 0.00000 -0.02554 -0.02585 1.12673 D4 1.26360 -0.00004 0.00000 -0.03035 -0.03061 1.23299 D5 2.79610 0.00025 0.00000 -0.09145 -0.09079 2.70532 D6 0.00723 0.00004 0.00000 0.00555 0.00516 0.01239 D7 -1.77976 -0.00009 0.00000 -0.02994 -0.02999 -1.80975 D8 -1.66873 -0.00008 0.00000 -0.03475 -0.03476 -1.70349 D9 0.00021 0.00010 0.00000 0.00002 0.00027 0.00048 D10 -2.93775 0.00001 0.00000 -0.00121 -0.00082 -2.93857 D11 2.93804 0.00012 0.00000 0.00065 0.00066 2.93869 D12 0.00008 0.00003 0.00000 -0.00058 -0.00044 -0.00036 D13 2.70896 -0.00021 0.00000 0.07994 0.07938 2.78834 D14 -1.57427 -0.00022 0.00000 0.08568 0.08526 -1.48901 D15 0.52865 -0.00029 0.00000 0.08546 0.08484 0.61349 D16 -0.76734 0.00002 0.00000 -0.01452 -0.01481 -0.78214 D17 1.23262 0.00001 0.00000 -0.00879 -0.00893 1.22369 D18 -2.94764 -0.00006 0.00000 -0.00900 -0.00935 -2.95699 D19 0.98062 -0.00043 0.00000 0.01143 0.01075 0.99137 D20 2.98058 -0.00044 0.00000 0.01716 0.01662 2.99720 D21 -1.19969 -0.00050 0.00000 0.01694 0.01620 -1.18348 D22 0.53419 0.00048 0.00000 0.01173 0.01279 0.54698 D23 2.53415 0.00046 0.00000 0.01746 0.01866 2.55281 D24 -1.64611 0.00040 0.00000 0.01725 0.01824 -1.62787 D25 -1.00625 0.00022 0.00000 0.01014 0.01024 -0.99601 D26 0.99878 0.00070 0.00000 0.01317 0.01259 1.01137 D27 1.11983 -0.00040 0.00000 -0.00159 -0.00126 1.11857 D28 3.12485 0.00008 0.00000 0.00144 0.00110 3.12595 D29 -3.13697 -0.00022 0.00000 0.00941 0.00938 -3.12760 D30 -1.13195 0.00026 0.00000 0.01244 0.01173 -1.12022 D31 0.55428 -0.00042 0.00000 0.08408 0.08354 0.63782 D32 -2.79644 -0.00032 0.00000 0.08908 0.08837 -2.70808 D33 -2.93918 -0.00017 0.00000 -0.00901 -0.00841 -2.94760 D34 -0.00672 -0.00007 0.00000 -0.00402 -0.00358 -0.01031 D35 -1.15228 -0.00008 0.00000 0.02702 0.02718 -1.12510 D36 1.78018 0.00002 0.00000 0.03201 0.03201 1.81219 D37 -1.26333 0.00031 0.00000 0.03278 0.03365 -1.22968 D38 1.66912 0.00041 0.00000 0.03777 0.03848 1.70761 D39 -0.52804 0.00029 0.00000 -0.07626 -0.07576 -0.60381 D40 -2.70834 0.00014 0.00000 -0.06957 -0.06906 -2.77740 D41 1.57490 0.00028 0.00000 -0.07599 -0.07550 1.49940 D42 2.94744 0.00001 0.00000 0.01442 0.01454 2.96198 D43 0.76715 -0.00014 0.00000 0.02111 0.02124 0.78839 D44 -1.23280 0.00000 0.00000 0.01470 0.01480 -1.21800 D45 1.19947 0.00069 0.00000 -0.01079 -0.01003 1.18944 D46 -0.98082 0.00054 0.00000 -0.00410 -0.00333 -0.98415 D47 -2.98077 0.00068 0.00000 -0.01052 -0.00977 -2.99054 D48 1.64580 -0.00020 0.00000 -0.01059 -0.01144 1.63436 D49 -0.53450 -0.00035 0.00000 -0.00390 -0.00474 -0.53924 D50 -2.53444 -0.00022 0.00000 -0.01032 -0.01117 -2.54562 D51 1.00645 -0.00050 0.00000 -0.01021 -0.01070 0.99575 D52 -0.99853 -0.00089 0.00000 -0.01369 -0.01368 -1.01221 D53 -1.11964 -0.00008 0.00000 0.00057 -0.00031 -1.11996 D54 -3.12463 -0.00047 0.00000 -0.00291 -0.00329 -3.12792 D55 3.13718 -0.00005 0.00000 -0.00950 -0.00990 3.12728 D56 1.13219 -0.00044 0.00000 -0.01297 -0.01288 1.11932 D57 2.43736 -0.00029 0.00000 0.00213 0.00256 2.43992 D58 0.28234 0.00039 0.00000 -0.00157 -0.00106 0.28128 D59 -1.76385 0.00028 0.00000 0.00354 0.00467 -1.75918 D60 -0.00033 -0.00005 0.00000 -0.00580 -0.00580 -0.00612 D61 2.18778 -0.00023 0.00000 -0.01437 -0.01466 2.17311 D62 -2.08465 0.00003 0.00000 -0.00822 -0.00805 -2.09270 D63 -2.18845 -0.00003 0.00000 0.00070 0.00076 -2.18769 D64 -0.00035 -0.00021 0.00000 -0.00788 -0.00810 -0.00845 D65 2.01041 0.00005 0.00000 -0.00172 -0.00149 2.00892 D66 2.08396 -0.00001 0.00000 -0.00394 -0.00403 2.07993 D67 -2.01112 -0.00019 0.00000 -0.01251 -0.01289 -2.02401 D68 -0.00036 0.00007 0.00000 -0.00635 -0.00628 -0.00664 D69 0.55289 0.00104 0.00000 -0.00490 -0.00410 0.54879 D70 -1.65528 0.00049 0.00000 0.00837 0.00960 -1.64568 D71 2.57477 0.00054 0.00000 0.00322 0.00394 2.57870 D72 -0.39129 -0.00051 0.00000 0.00101 0.00045 -0.39083 D73 0.52161 0.00157 0.00000 -0.07852 -0.07818 0.44343 D74 1.10892 -0.00187 0.00000 0.11712 0.11336 1.22229 D75 -2.49818 0.00000 0.00000 -0.02387 -0.02523 -2.52342 D76 -0.00012 0.00028 0.00000 -0.00003 0.00027 0.00014 D77 1.70450 -0.00355 0.00000 0.12437 0.12293 1.82744 D78 -1.89706 -0.00113 0.00000 -0.02785 -0.02704 -1.92410 D79 -1.70352 0.00339 0.00000 -0.11091 -0.10968 -1.81320 D80 0.00111 -0.00044 0.00000 0.01348 0.01299 0.01409 D81 2.68273 0.00198 0.00000 -0.13874 -0.13698 2.54574 D82 1.89663 0.00157 0.00000 0.02759 0.02720 1.92383 D83 -2.68193 -0.00226 0.00000 0.15198 0.14987 -2.53206 D84 -0.00031 0.00015 0.00000 -0.00024 -0.00010 -0.00041 D85 1.91116 0.00056 0.00000 -0.01108 -0.01147 1.89969 D86 -2.86210 -0.00155 0.00000 0.09140 0.09264 -2.76946 D87 -0.07002 0.00014 0.00000 -0.02199 -0.02207 -0.09210 D88 -1.91107 -0.00033 0.00000 0.01101 0.01206 -1.89901 D89 0.07051 -0.00038 0.00000 0.02239 0.02225 0.09276 D90 2.86147 0.00211 0.00000 -0.10110 -0.10148 2.76000 D91 0.11056 -0.00040 0.00000 0.03532 0.03544 0.14600 D92 2.13585 -0.00014 0.00000 0.03383 0.03377 2.16963 D93 -1.92815 -0.00003 0.00000 0.03286 0.03300 -1.89514 D94 -0.11074 0.00049 0.00000 -0.03547 -0.03550 -0.14624 D95 -2.13603 0.00020 0.00000 -0.03386 -0.03376 -2.16979 D96 1.92793 0.00009 0.00000 -0.03323 -0.03332 1.89461 Item Value Threshold Converged? Maximum Force 0.012442 0.000450 NO RMS Force 0.001552 0.000300 NO Maximum Displacement 0.111267 0.001800 NO RMS Displacement 0.025740 0.001200 NO Predicted change in Energy= 3.781157D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.600685 0.704420 1.456031 2 6 0 0.976626 1.351830 0.288745 3 6 0 0.979533 -1.352080 0.289771 4 6 0 0.601962 -0.705071 1.456304 5 1 0 0.137343 1.249592 2.272923 6 1 0 0.139863 -1.250721 2.273642 7 6 0 2.078705 0.771866 -0.567414 8 1 0 2.028687 1.160905 -1.600977 9 1 0 3.046884 1.136468 -0.162175 10 6 0 2.076804 -0.770957 -0.570234 11 1 0 2.017080 -1.155973 -1.604935 12 1 0 3.046593 -1.139648 -0.172835 13 1 0 0.822930 -2.425385 0.186212 14 1 0 0.819098 2.425019 0.185345 15 6 0 -0.608175 -0.697703 -0.952040 16 1 0 -0.281606 -1.413691 -1.680791 17 6 0 -0.608361 0.699565 -0.951352 18 1 0 -0.292037 1.415726 -1.684498 19 8 0 -1.741944 -1.163366 -0.250866 20 8 0 -1.743400 1.163328 -0.249654 21 6 0 -2.406728 -0.000582 0.310909 22 1 0 -3.447091 -0.001096 -0.037745 23 1 0 -2.257599 -0.001305 1.398647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386733 0.000000 3 C 2.394344 2.703912 0.000000 4 C 1.409492 2.394663 1.386355 0.000000 5 H 1.085914 2.156806 3.377998 2.168743 0.000000 6 H 2.168737 3.378352 2.156632 1.085961 2.500315 7 C 2.506676 1.511273 2.540490 2.908186 3.473417 8 H 3.404831 2.171252 3.315230 3.855435 4.311862 9 H 2.964649 2.129713 3.266659 3.462424 3.795777 10 C 2.908852 2.540564 1.510402 2.507261 3.990949 11 H 3.851850 3.310233 2.169071 3.402507 4.935376 12 H 3.469331 3.271893 2.128819 2.969709 4.489314 13 H 3.384896 3.781731 1.089602 2.149754 4.281338 14 H 2.150072 1.089606 3.781947 3.385255 2.490863 15 C 3.037450 2.872582 2.119227 2.695294 3.840331 16 H 3.886449 3.620819 2.340381 3.335296 4.785441 17 C 2.693940 2.115532 2.875942 3.038864 3.354781 18 H 3.341531 2.346758 3.629790 3.893796 3.984111 19 O 3.448193 3.742728 2.781068 2.935704 3.965299 20 O 2.935080 2.779199 3.746014 3.449917 3.147702 21 C 3.294369 3.643706 3.646061 3.295520 3.447424 22 H 4.371911 4.637486 4.639766 4.372939 4.444274 23 H 2.944678 3.677373 3.678753 2.945454 2.839868 6 7 8 9 10 6 H 0.000000 7 C 3.990184 0.000000 8 H 4.939258 1.105489 0.000000 9 H 4.481366 1.111091 1.762803 0.000000 10 C 3.474125 1.542827 2.190169 2.178495 0.000000 11 H 4.310020 2.190162 2.316911 2.897816 1.105626 12 H 3.800877 2.178620 2.892796 2.276141 1.111013 13 H 2.490739 3.516722 4.184420 4.213566 2.209421 14 H 4.281753 2.210469 2.500407 2.596952 3.516673 15 C 3.357144 3.086566 3.290681 4.165036 2.712979 16 H 3.980167 3.404017 3.460112 4.459636 2.684873 17 C 3.842400 2.715320 2.754791 3.764904 3.085093 18 H 4.792008 2.698675 2.336165 3.680196 3.410949 19 O 3.149915 4.294494 4.630626 5.313188 3.852118 20 O 3.967535 3.855217 4.006834 4.791157 4.293971 21 C 3.449680 4.635433 4.967622 5.590937 4.633784 22 H 4.446382 5.604680 5.811892 6.594030 5.602646 23 H 2.841563 4.823559 5.359172 5.645195 4.822438 11 12 13 14 15 11 H 0.000000 12 H 1.763824 0.000000 13 H 2.499121 2.593591 0.000000 14 H 4.178967 4.218634 4.850406 0.000000 15 C 2.743765 3.762952 2.515664 3.616925 0.000000 16 H 2.314332 3.664143 2.393580 4.407914 1.072550 17 C 3.280722 4.165031 3.620492 2.511357 1.397268 18 H 3.457164 4.467830 4.415522 2.397833 2.258986 19 O 3.995474 4.789232 2.891766 4.430093 1.412062 20 O 4.621380 5.315415 4.433384 2.889201 2.290309 21 C 4.957364 5.591976 4.040534 4.037978 2.305604 22 H 5.800602 6.594125 4.915325 4.912858 3.062783 23 H 5.350480 5.647994 4.103148 4.101855 2.954878 16 17 18 19 20 16 H 0.000000 17 C 2.259359 0.000000 18 H 2.829439 1.072590 0.000000 19 O 2.059110 2.290458 3.287741 0.000000 20 O 3.290292 1.412717 2.056438 2.326694 0.000000 21 C 3.237265 2.305999 3.234114 1.452444 1.452213 22 H 3.836055 3.063329 3.830606 2.074564 2.074452 23 H 3.922030 2.955283 3.921376 2.082590 2.082707 21 22 23 21 C 0.000000 22 H 1.097230 0.000000 23 H 1.097914 1.864970 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 0.605595 0.703819 1.454842 2 6 0 0.976824 1.351884 0.286411 3 6 0 0.980504 -1.352025 0.286156 4 6 0 0.607274 -0.705671 1.454447 5 1 0 0.145269 1.248476 2.273780 6 1 0 0.148502 -1.251837 2.273314 7 6 0 2.075741 0.772636 -0.574286 8 1 0 2.021606 1.162146 -1.607465 9 1 0 3.045379 1.137325 -0.172632 10 6 0 2.074267 -0.770186 -0.577824 11 1 0 2.010641 -1.154734 -1.612466 12 1 0 3.045694 -1.138786 -0.184361 13 1 0 0.823805 -2.425327 0.182699 14 1 0 0.818592 2.425076 0.184127 15 6 0 -0.612193 -0.697520 -0.949184 16 1 0 -0.288249 -1.413073 -1.679531 17 6 0 -0.612773 0.699747 -0.947838 18 1 0 -0.299497 1.416342 -1.681868 19 8 0 -1.743103 -1.163835 -0.243838 20 8 0 -1.745215 1.162857 -0.241527 21 6 0 -2.406034 -0.001506 0.321056 22 1 0 -3.447740 -0.002153 -0.023563 23 1 0 -2.252689 -0.002696 1.408207 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9586583 1.0864264 0.9987392 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.5724692815 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\E2 Endo TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000215 -0.001287 -0.000156 Ang= -0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.623139870169E-02 A.U. after 17 cycles NFock= 16 Conv=0.29D-08 -V/T= 0.9998 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 -0.002818843 -0.007993560 0.005210190 2 6 -0.000884212 0.002160107 -0.007595429 3 6 -0.001138380 -0.002373822 -0.007248744 4 6 -0.002759618 0.008120187 0.005250952 5 1 0.000503122 -0.000017921 0.000341707 6 1 0.000504195 0.000018865 0.000338886 7 6 0.000721824 -0.000091548 0.000149619 8 1 -0.000083268 -0.000042881 0.000060493 9 1 0.000110927 -0.000069572 -0.000095884 10 6 0.001053796 0.000205269 -0.000013576 11 1 0.000159574 0.000062943 0.000005232 12 1 0.000197608 0.000092907 -0.000179440 13 1 0.000244531 -0.000335451 0.000164493 14 1 0.000269327 0.000313243 0.000131601 15 6 0.003104127 -0.008432299 0.003145755 16 1 -0.000440162 -0.000088266 -0.001717155 17 6 0.002941990 0.008491725 0.003194739 18 1 0.000113259 0.000061240 -0.001607673 19 8 -0.000853948 -0.000220384 -0.000031147 20 8 -0.000945090 0.000107534 0.000104359 21 6 -0.000001657 0.000032518 0.000385139 22 1 0.000011319 -0.000006434 -0.000004787 23 1 -0.000010423 0.000005601 0.000010671 ------------------------------------------------------------------- Cartesian Forces: Max 0.008491725 RMS 0.002731750 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006799187 RMS 0.001024517 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.05420 0.00085 0.00302 0.00492 0.00510 Eigenvalues --- 0.00814 0.00900 0.00959 0.01172 0.01347 Eigenvalues --- 0.01488 0.01564 0.01797 0.01858 0.02169 Eigenvalues --- 0.02421 0.02541 0.02611 0.02734 0.02853 Eigenvalues --- 0.03480 0.04254 0.04901 0.04999 0.05179 Eigenvalues --- 0.05210 0.05661 0.05725 0.06519 0.06744 Eigenvalues --- 0.07112 0.07518 0.08541 0.08931 0.09883 Eigenvalues --- 0.10202 0.10392 0.10714 0.12559 0.19308 Eigenvalues --- 0.21199 0.22085 0.22775 0.23528 0.23931 Eigenvalues --- 0.24813 0.25120 0.25160 0.26314 0.26584 Eigenvalues --- 0.26859 0.27600 0.28130 0.29604 0.30619 Eigenvalues --- 0.32081 0.32467 0.35360 0.35903 0.42106 Eigenvalues --- 0.53237 0.53579 0.60538 Eigenvectors required to have negative eigenvalues: R6 R11 D83 D77 D81 1 -0.51135 -0.48106 0.21549 0.19848 -0.19304 D90 D79 R12 D86 R7 1 -0.17826 -0.17370 -0.16593 0.15422 -0.14264 RFO step: Lambda0=7.799117256D-04 Lambda=-5.06334152D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00818199 RMS(Int)= 0.00007313 Iteration 2 RMS(Cart)= 0.00007147 RMS(Int)= 0.00004111 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004111 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62055 0.00678 0.00000 0.00183 0.00186 2.62241 R2 2.66355 -0.00491 0.00000 -0.00274 -0.00267 2.66089 R3 2.05208 0.00003 0.00000 0.00025 0.00025 2.05233 R4 2.85589 0.00083 0.00000 -0.00199 -0.00200 2.85389 R5 2.05906 0.00026 0.00000 -0.00057 -0.00057 2.05848 R6 3.99778 -0.00273 0.00000 0.05823 0.05823 4.05600 R7 4.43473 -0.00029 0.00000 0.02303 0.02299 4.45772 R8 2.61983 0.00680 0.00000 0.00212 0.00216 2.62199 R9 2.85425 0.00109 0.00000 -0.00077 -0.00080 2.85345 R10 2.05905 0.00028 0.00000 -0.00068 -0.00068 2.05837 R11 4.00476 -0.00250 0.00000 0.05663 0.05662 4.06138 R12 4.42268 -0.00038 0.00000 0.03630 0.03628 4.45896 R13 2.05217 0.00003 0.00000 0.00025 0.00025 2.05241 R14 2.08907 -0.00007 0.00000 0.00041 0.00041 2.08948 R15 2.09966 0.00004 0.00000 0.00039 0.00039 2.10005 R16 2.91552 0.00063 0.00000 -0.00044 -0.00045 2.91507 R17 2.08933 0.00011 0.00000 0.00017 0.00016 2.08949 R18 2.09951 0.00008 0.00000 0.00048 0.00048 2.10000 R19 4.37345 0.00035 0.00000 0.01482 0.01487 4.38833 R20 2.02683 0.00098 0.00000 0.00108 0.00107 2.02790 R21 2.64045 0.00600 0.00000 0.00234 0.00232 2.64277 R22 2.66841 0.00044 0.00000 -0.00158 -0.00157 2.66684 R23 2.02690 0.00111 0.00000 0.00124 0.00126 2.02816 R24 2.66965 0.00055 0.00000 -0.00225 -0.00224 2.66741 R25 2.74472 0.00106 0.00000 0.00153 0.00150 2.74622 R26 2.74428 0.00103 0.00000 0.00175 0.00172 2.74600 R27 2.07346 -0.00001 0.00000 -0.00013 -0.00013 2.07333 R28 2.07476 0.00001 0.00000 -0.00010 -0.00010 2.07466 A1 2.05644 0.00018 0.00000 0.00488 0.00477 2.06121 A2 2.11123 0.00007 0.00000 -0.00131 -0.00132 2.10991 A3 2.09703 -0.00017 0.00000 -0.00070 -0.00070 2.09633 A4 2.08909 -0.00029 0.00000 0.00663 0.00640 2.09549 A5 2.09499 -0.00002 0.00000 0.00195 0.00193 2.09692 A6 1.71769 -0.00013 0.00000 -0.01869 -0.01861 1.69908 A7 2.18210 0.00026 0.00000 -0.02063 -0.02060 2.16150 A8 2.01490 0.00024 0.00000 0.00080 0.00076 2.01566 A9 1.66690 0.00038 0.00000 -0.00569 -0.00565 1.66125 A10 1.49906 0.00004 0.00000 -0.00683 -0.00680 1.49226 A11 1.71099 -0.00006 0.00000 0.00324 0.00320 1.71419 A12 1.38496 -0.00002 0.00000 0.00690 0.00690 1.39187 A13 2.09139 -0.00022 0.00000 0.00527 0.00507 2.09647 A14 2.09503 0.00001 0.00000 0.00209 0.00208 2.09711 A15 1.71622 -0.00017 0.00000 -0.01793 -0.01787 1.69835 A16 2.18219 0.00018 0.00000 -0.02177 -0.02170 2.16049 A17 2.01450 0.00013 0.00000 0.00104 0.00102 2.01552 A18 1.66275 0.00035 0.00000 -0.00320 -0.00317 1.65957 A19 1.49290 0.00006 0.00000 -0.00215 -0.00215 1.49075 A20 1.71206 0.00001 0.00000 0.00204 0.00202 1.71408 A21 1.38635 -0.00001 0.00000 0.00550 0.00547 1.39182 A22 2.05644 0.00013 0.00000 0.00512 0.00503 2.06147 A23 2.09696 -0.00015 0.00000 -0.00077 -0.00077 2.09619 A24 2.11145 0.00010 0.00000 -0.00160 -0.00161 2.10984 A25 1.94079 -0.00021 0.00000 -0.00222 -0.00219 1.93860 A26 1.87852 0.00011 0.00000 0.00004 0.00006 1.87858 A27 1.96481 0.00028 0.00000 0.00495 0.00487 1.96967 A28 1.83893 0.00004 0.00000 -0.00037 -0.00038 1.83855 A29 1.92853 0.00010 0.00000 -0.00176 -0.00171 1.92682 A30 1.90698 -0.00034 0.00000 -0.00095 -0.00095 1.90603 A31 1.96557 0.00001 0.00000 0.00408 0.00404 1.96961 A32 1.93868 -0.00015 0.00000 -0.00036 -0.00036 1.93832 A33 1.87841 0.00023 0.00000 0.00043 0.00045 1.87886 A34 1.92838 0.00018 0.00000 -0.00174 -0.00171 1.92666 A35 1.90723 -0.00028 0.00000 -0.00100 -0.00101 1.90621 A36 1.84039 0.00000 0.00000 -0.00177 -0.00176 1.83862 A37 1.69422 0.00000 0.00000 0.00599 0.00598 1.70020 A38 1.88451 -0.00029 0.00000 -0.00291 -0.00290 1.88161 A39 1.78108 0.00034 0.00000 -0.00196 -0.00195 1.77913 A40 2.30222 -0.00072 0.00000 -0.00056 -0.00063 2.30160 A41 1.94091 0.00082 0.00000 0.00780 0.00778 1.94868 A42 1.90649 -0.00047 0.00000 0.00041 0.00039 1.90688 A43 0.96946 0.00022 0.00000 -0.00644 -0.00642 0.96304 A44 1.77809 -0.00045 0.00000 0.00590 0.00595 1.78404 A45 1.88442 -0.00030 0.00000 -0.00117 -0.00120 1.88322 A46 1.78194 0.00045 0.00000 -0.00297 -0.00297 1.77897 A47 2.30140 -0.00092 0.00000 -0.00097 -0.00115 2.30024 A48 1.90565 -0.00057 0.00000 0.00085 0.00083 1.90648 A49 1.93614 0.00100 0.00000 0.01244 0.01238 1.94852 A50 1.87082 -0.00012 0.00000 -0.00152 -0.00150 1.86933 A51 1.87089 -0.00010 0.00000 -0.00156 -0.00154 1.86936 A52 1.85800 0.00123 0.00000 0.00099 0.00096 1.85896 A53 1.88673 -0.00042 0.00000 -0.00077 -0.00075 1.88598 A54 1.89705 -0.00013 0.00000 0.00026 0.00025 1.89730 A55 1.88685 -0.00039 0.00000 -0.00082 -0.00081 1.88604 A56 1.89749 -0.00016 0.00000 -0.00003 -0.00003 1.89746 A57 2.03041 0.00001 0.00000 0.00044 0.00044 2.03085 D1 -0.64139 0.00014 0.00000 0.02828 0.02834 -0.61305 D2 2.94887 0.00027 0.00000 0.00448 0.00451 2.95337 D3 1.12673 0.00043 0.00000 0.01189 0.01190 1.13863 D4 1.23299 0.00014 0.00000 0.00743 0.00750 1.24049 D5 2.70532 -0.00026 0.00000 0.01262 0.01265 2.71797 D6 0.01239 -0.00013 0.00000 -0.01118 -0.01118 0.00121 D7 -1.80975 0.00003 0.00000 -0.00377 -0.00379 -1.81354 D8 -1.70349 -0.00026 0.00000 -0.00823 -0.00819 -1.71168 D9 0.00048 0.00001 0.00000 -0.00026 -0.00026 0.00023 D10 -2.93857 -0.00041 0.00000 -0.01509 -0.01512 -2.95370 D11 2.93869 0.00043 0.00000 0.01518 0.01523 2.95392 D12 -0.00036 0.00002 0.00000 0.00035 0.00036 0.00000 D13 2.78834 0.00004 0.00000 -0.02911 -0.02915 2.75919 D14 -1.48901 0.00004 0.00000 -0.03071 -0.03073 -1.51975 D15 0.61349 -0.00013 0.00000 -0.02883 -0.02888 0.58462 D16 -0.78214 -0.00015 0.00000 -0.00617 -0.00617 -0.78831 D17 1.22369 -0.00014 0.00000 -0.00776 -0.00775 1.21593 D18 -2.95699 -0.00032 0.00000 -0.00588 -0.00590 -2.96289 D19 0.99137 0.00003 0.00000 -0.00525 -0.00527 0.98609 D20 2.99720 0.00003 0.00000 -0.00684 -0.00686 2.99034 D21 -1.18348 -0.00014 0.00000 -0.00496 -0.00500 -1.18848 D22 0.54698 -0.00020 0.00000 -0.00203 -0.00202 0.54496 D23 2.55281 -0.00019 0.00000 -0.00363 -0.00360 2.54921 D24 -1.62787 -0.00037 0.00000 -0.00175 -0.00174 -1.62962 D25 -0.99601 -0.00002 0.00000 -0.00386 -0.00380 -0.99981 D26 1.01137 -0.00057 0.00000 -0.00472 -0.00469 1.00668 D27 1.11857 -0.00026 0.00000 -0.00212 -0.00206 1.11651 D28 3.12595 -0.00081 0.00000 -0.00299 -0.00294 3.12301 D29 -3.12760 0.00005 0.00000 -0.00190 -0.00187 -3.12947 D30 -1.12022 -0.00050 0.00000 -0.00276 -0.00276 -1.12298 D31 0.63782 -0.00011 0.00000 -0.02623 -0.02629 0.61153 D32 -2.70808 0.00028 0.00000 -0.01116 -0.01119 -2.71927 D33 -2.94760 -0.00027 0.00000 -0.00452 -0.00455 -2.95214 D34 -0.01031 0.00012 0.00000 0.01055 0.01055 0.00024 D35 -1.12510 -0.00036 0.00000 -0.01284 -0.01285 -1.13795 D36 1.81219 0.00003 0.00000 0.00223 0.00225 1.81443 D37 -1.22968 -0.00014 0.00000 -0.01013 -0.01019 -1.23987 D38 1.70761 0.00025 0.00000 0.00493 0.00491 1.71252 D39 -0.60381 0.00012 0.00000 0.02329 0.02334 -0.58047 D40 -2.77740 -0.00001 0.00000 0.02279 0.02283 -2.75457 D41 1.49940 -0.00006 0.00000 0.02485 0.02487 1.52427 D42 2.96198 0.00030 0.00000 0.00235 0.00237 2.96435 D43 0.78839 0.00017 0.00000 0.00185 0.00186 0.79024 D44 -1.21800 0.00012 0.00000 0.00391 0.00390 -1.21410 D45 1.18944 0.00008 0.00000 0.00148 0.00151 1.19095 D46 -0.98415 -0.00004 0.00000 0.00097 0.00100 -0.98316 D47 -2.99054 -0.00010 0.00000 0.00303 0.00304 -2.98750 D48 1.63436 0.00031 0.00000 -0.00253 -0.00248 1.63187 D49 -0.53924 0.00018 0.00000 -0.00304 -0.00300 -0.54223 D50 -2.54562 0.00012 0.00000 -0.00098 -0.00096 -2.54657 D51 0.99575 0.00001 0.00000 0.00415 0.00408 0.99983 D52 -1.01221 0.00050 0.00000 0.00571 0.00565 -1.00656 D53 -1.11996 0.00019 0.00000 0.00297 0.00294 -1.11701 D54 -3.12792 0.00068 0.00000 0.00454 0.00451 -3.12341 D55 3.12728 -0.00002 0.00000 0.00221 0.00220 3.12948 D56 1.11932 0.00047 0.00000 0.00377 0.00376 1.12308 D57 2.43992 -0.00029 0.00000 -0.00127 -0.00124 2.43868 D58 0.28128 -0.00012 0.00000 0.00183 0.00181 0.28309 D59 -1.75918 -0.00024 0.00000 0.00122 0.00122 -1.75796 D60 -0.00612 -0.00001 0.00000 0.00353 0.00353 -0.00260 D61 2.17311 -0.00006 0.00000 0.00476 0.00475 2.17786 D62 -2.09270 -0.00012 0.00000 0.00105 0.00107 -2.09163 D63 -2.18769 -0.00001 0.00000 0.00410 0.00410 -2.18360 D64 -0.00845 -0.00006 0.00000 0.00533 0.00532 -0.00314 D65 2.00892 -0.00012 0.00000 0.00162 0.00163 2.01055 D66 2.07993 0.00008 0.00000 0.00609 0.00607 2.08600 D67 -2.02401 0.00003 0.00000 0.00732 0.00729 -2.01672 D68 -0.00664 -0.00004 0.00000 0.00361 0.00361 -0.00303 D69 0.54879 -0.00028 0.00000 0.00640 0.00638 0.55516 D70 -1.64568 -0.00032 0.00000 0.00265 0.00266 -1.64302 D71 2.57870 -0.00008 0.00000 0.00573 0.00573 2.58444 D72 -0.39083 0.00003 0.00000 -0.00270 -0.00268 -0.39352 D73 0.44343 -0.00090 0.00000 0.00305 0.00300 0.44643 D74 1.22229 0.00026 0.00000 -0.00733 -0.00731 1.21497 D75 -2.52342 -0.00054 0.00000 0.00926 0.00931 -2.51411 D76 0.00014 0.00001 0.00000 -0.00019 -0.00020 -0.00005 D77 1.82744 0.00051 0.00000 -0.02532 -0.02529 1.80214 D78 -1.92410 -0.00010 0.00000 0.00343 0.00344 -1.92066 D79 -1.81320 -0.00042 0.00000 0.01454 0.01452 -1.79868 D80 0.01409 0.00008 0.00000 -0.01059 -0.01057 0.00352 D81 2.54574 -0.00053 0.00000 0.01816 0.01816 2.56390 D82 1.92383 0.00004 0.00000 -0.00369 -0.00370 1.92014 D83 -2.53206 0.00053 0.00000 -0.02882 -0.02879 -2.56085 D84 -0.00041 -0.00007 0.00000 -0.00007 -0.00006 -0.00047 D85 1.89969 -0.00039 0.00000 -0.00694 -0.00693 1.89276 D86 -2.76946 0.00079 0.00000 -0.01459 -0.01463 -2.78409 D87 -0.09210 -0.00003 0.00000 -0.00288 -0.00288 -0.09498 D88 -1.89901 0.00049 0.00000 0.00539 0.00541 -1.89360 D89 0.09276 0.00015 0.00000 0.00299 0.00296 0.09572 D90 2.76000 -0.00092 0.00000 0.02122 0.02131 2.78130 D91 0.14600 0.00027 0.00000 0.00470 0.00469 0.15068 D92 2.16963 0.00023 0.00000 0.00388 0.00387 2.17350 D93 -1.89514 -0.00012 0.00000 0.00409 0.00409 -1.89106 D94 -0.14624 -0.00031 0.00000 -0.00474 -0.00472 -0.15096 D95 -2.16979 -0.00026 0.00000 -0.00396 -0.00394 -2.17373 D96 1.89461 0.00010 0.00000 -0.00394 -0.00393 1.89068 Item Value Threshold Converged? Maximum Force 0.006799 0.000450 NO RMS Force 0.001025 0.000300 NO Maximum Displacement 0.035142 0.001800 NO RMS Displacement 0.008173 0.001200 NO Predicted change in Energy= 1.402713D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.591607 0.703630 1.453398 2 6 0 0.989920 1.357712 0.296123 3 6 0 0.992111 -1.357788 0.296142 4 6 0 0.592669 -0.704450 1.453182 5 1 0 0.124599 1.247997 2.268911 6 1 0 0.126425 -1.249656 2.268632 7 6 0 2.082818 0.771952 -0.565970 8 1 0 2.023461 1.158379 -1.600252 9 1 0 3.055280 1.137101 -0.171036 10 6 0 2.082710 -0.770638 -0.567508 11 1 0 2.020050 -1.154837 -1.602431 12 1 0 3.056225 -1.136885 -0.176290 13 1 0 0.840489 -2.431573 0.193958 14 1 0 0.837694 2.431545 0.194692 15 6 0 -0.621845 -0.698974 -0.960887 16 1 0 -0.286030 -1.414757 -1.686466 17 6 0 -0.621407 0.699522 -0.959747 18 1 0 -0.287251 1.415290 -1.686311 19 8 0 -1.751090 -1.164613 -0.254092 20 8 0 -1.751090 1.164280 -0.252471 21 6 0 -2.409245 -0.000490 0.314722 22 1 0 -3.452748 -0.000277 -0.024186 23 1 0 -2.249500 -0.001328 1.400899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387719 0.000000 3 C 2.397726 2.715501 0.000000 4 C 1.408080 2.397729 1.387496 0.000000 5 H 1.086045 2.157014 3.381495 2.167153 0.000000 6 H 2.167101 3.381536 2.156808 1.086091 2.497654 7 C 2.511220 1.510213 2.543359 2.911577 3.478188 8 H 3.403201 2.168911 3.315281 3.852370 4.310931 9 H 2.982678 2.128994 3.270993 3.477620 3.815040 10 C 2.912201 2.543604 1.509981 2.511531 3.994291 11 H 3.851290 3.313393 2.168508 3.402504 4.934940 12 H 3.481052 3.273500 2.128981 2.985178 4.501234 13 H 3.387864 3.793606 1.089240 2.151746 4.284526 14 H 2.151881 1.089302 3.793835 3.387964 2.492323 15 C 3.044426 2.899623 2.149189 2.702369 3.844407 16 H 3.888001 3.639408 2.359581 3.336770 4.785800 17 C 2.700867 2.146345 2.900555 3.044231 3.358806 18 H 3.337158 2.358925 3.640996 3.888955 3.980124 19 O 3.448779 3.765368 2.804501 2.935939 3.962883 20 O 2.934350 2.802054 3.766557 3.448855 3.143657 21 C 3.285951 3.660516 3.662216 3.286812 3.434812 22 H 4.362974 4.656612 4.658564 4.363929 4.428757 23 H 2.927730 3.682576 3.683546 2.928316 2.819681 6 7 8 9 10 6 H 0.000000 7 C 3.993663 0.000000 8 H 4.936157 1.105707 0.000000 9 H 4.497419 1.111300 1.762885 0.000000 10 C 3.478534 1.542591 2.188876 2.177740 0.000000 11 H 4.310445 2.188769 2.313219 2.893713 1.105713 12 H 3.817603 2.177850 2.891800 2.273992 1.111270 13 H 2.492205 3.519012 4.184061 4.215917 2.209445 14 H 4.284668 2.209793 2.499763 2.593651 3.519231 15 C 3.360498 3.103995 3.294873 4.185246 2.733954 16 H 3.979972 3.413012 3.458643 4.469101 2.697756 17 C 3.844604 2.733704 2.759732 3.785705 3.102816 18 H 4.786924 2.699310 2.326542 3.680484 3.412729 19 O 3.145859 4.306554 4.632027 5.329726 3.866713 20 O 3.963345 3.866659 4.007964 4.807136 4.305947 21 C 3.436248 4.642296 4.965781 5.602776 4.642103 22 H 4.430400 5.615368 5.815095 6.608299 5.615154 23 H 2.820691 4.820323 5.348833 5.648689 4.820218 11 12 13 14 15 11 H 0.000000 12 H 1.762912 0.000000 13 H 2.499686 2.592834 0.000000 14 H 4.182075 4.218199 4.863119 0.000000 15 C 2.756629 3.786233 2.544403 3.642220 0.000000 16 H 2.322203 3.678113 2.416393 4.426686 1.073118 17 C 3.290742 4.184635 3.643066 2.541970 1.398496 18 H 3.454885 4.469071 4.427817 2.415874 2.260156 19 O 4.004948 4.808025 2.919284 4.453714 1.411231 20 O 4.628411 5.330238 4.454855 2.916799 2.291017 21 C 4.962524 5.603914 4.060236 4.058548 2.304312 22 H 5.811660 6.609217 4.938692 4.936553 3.062613 23 H 5.345992 5.650463 4.112278 4.111517 2.951949 16 17 18 19 20 16 H 0.000000 17 C 2.260702 0.000000 18 H 2.830048 1.073257 0.000000 19 O 2.064138 2.291098 3.293930 0.000000 20 O 3.294567 1.411533 2.064395 2.328894 0.000000 21 C 3.242367 2.304485 3.242132 1.453238 1.453122 22 H 3.846041 3.062921 3.845369 2.074651 2.074596 23 H 3.922348 2.952038 3.922766 2.083421 2.083431 21 22 23 21 C 0.000000 22 H 1.097159 0.000000 23 H 1.097861 1.865121 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 0.600238 0.704361 1.451567 2 6 0 0.993029 1.357800 0.292043 3 6 0 0.995072 -1.357700 0.293509 4 6 0 0.601222 -0.703718 1.452101 5 1 0 0.137178 1.249193 2.269019 6 1 0 0.138867 -1.248460 2.270072 7 6 0 2.081745 0.771516 -0.574970 8 1 0 2.017446 1.157391 -1.609163 9 1 0 3.056111 1.136821 -0.184903 10 6 0 2.081546 -0.771075 -0.575679 11 1 0 2.013899 -1.155826 -1.610083 12 1 0 3.056907 -1.137168 -0.188941 13 1 0 0.842903 -2.431530 0.192630 14 1 0 0.840377 2.431587 0.190767 15 6 0 -0.624862 -0.699467 -0.956114 16 1 0 -0.292572 -1.415659 -1.682911 17 6 0 -0.624342 0.699028 -0.955727 18 1 0 -0.293638 1.414388 -1.684270 19 8 0 -1.750727 -1.164663 -0.243658 20 8 0 -1.750592 1.164230 -0.243287 21 6 0 -2.406081 -0.000197 0.327683 22 1 0 -3.451199 -0.000106 -0.006214 23 1 0 -2.241126 -0.000462 1.413081 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9528167 1.0800199 0.9928965 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.0496625495 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\E2 Endo TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000491 -0.000188 0.000172 Ang= 0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.617084764264E-02 A.U. after 16 cycles NFock= 15 Conv=0.38D-08 -V/T= 0.9998 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 0.000405990 0.001737993 -0.000670080 2 6 0.001005217 -0.000054505 0.001595788 3 6 0.000933856 -0.000039908 0.001553229 4 6 0.000389825 -0.001711363 -0.000613370 5 1 -0.000118851 0.000008584 -0.000042718 6 1 -0.000115343 -0.000005803 -0.000042646 7 6 -0.000249113 -0.000011374 -0.000009020 8 1 0.000020204 0.000004843 -0.000009102 9 1 -0.000030692 0.000009702 0.000029154 10 6 -0.000212746 0.000080465 -0.000030818 11 1 0.000054192 -0.000020857 -0.000031737 12 1 -0.000020328 0.000000304 0.000031890 13 1 -0.000118717 0.000077843 -0.000075008 14 1 -0.000120317 -0.000105415 -0.000094885 15 6 -0.001140427 0.001331009 -0.000973870 16 1 0.000033373 -0.000029529 0.000190956 17 6 -0.001182398 -0.001316332 -0.001063042 18 1 0.000040801 0.000040553 0.000234621 19 8 0.000206987 0.000037599 0.000029367 20 8 0.000226073 -0.000029391 -0.000012820 21 6 -0.000013485 -0.000005284 0.000002858 22 1 -0.000008976 0.000000264 0.000014095 23 1 0.000014875 0.000000601 -0.000012844 ------------------------------------------------------------------- Cartesian Forces: Max 0.001737993 RMS 0.000572671 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001275714 RMS 0.000193263 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.07112 0.00092 0.00302 0.00492 0.00518 Eigenvalues --- 0.00795 0.00901 0.01021 0.01174 0.01338 Eigenvalues --- 0.01489 0.01633 0.01798 0.01863 0.02169 Eigenvalues --- 0.02424 0.02551 0.02633 0.02734 0.02862 Eigenvalues --- 0.03500 0.04246 0.04899 0.05009 0.05198 Eigenvalues --- 0.05239 0.05680 0.05805 0.06520 0.06779 Eigenvalues --- 0.07119 0.07522 0.08542 0.08932 0.09890 Eigenvalues --- 0.10216 0.10391 0.10722 0.12564 0.19314 Eigenvalues --- 0.21223 0.22092 0.22795 0.23531 0.23932 Eigenvalues --- 0.24825 0.25120 0.25160 0.26318 0.26587 Eigenvalues --- 0.26861 0.27602 0.28130 0.29607 0.30620 Eigenvalues --- 0.32081 0.32473 0.35390 0.36034 0.42122 Eigenvalues --- 0.53246 0.53589 0.60603 Eigenvectors required to have negative eigenvalues: R6 R11 D83 D77 R12 1 -0.51682 -0.48526 0.20934 0.19294 -0.18514 D81 D90 D79 R7 D86 1 -0.18145 -0.17766 -0.16222 -0.15547 0.14852 RFO step: Lambda0=5.098115470D-05 Lambda=-1.70166159D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00220042 RMS(Int)= 0.00000563 Iteration 2 RMS(Cart)= 0.00000509 RMS(Int)= 0.00000293 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000293 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62241 -0.00089 0.00000 0.00121 0.00121 2.62362 R2 2.66089 0.00128 0.00000 -0.00017 -0.00016 2.66072 R3 2.05233 0.00002 0.00000 -0.00009 -0.00009 2.05224 R4 2.85389 -0.00019 0.00000 -0.00003 -0.00003 2.85386 R5 2.05848 -0.00008 0.00000 -0.00007 -0.00007 2.05841 R6 4.05600 0.00098 0.00000 -0.01094 -0.01094 4.04507 R7 4.45772 0.00030 0.00000 0.00035 0.00035 4.45807 R8 2.62199 -0.00084 0.00000 0.00129 0.00129 2.62328 R9 2.85345 -0.00012 0.00000 0.00013 0.00013 2.85358 R10 2.05837 -0.00005 0.00000 -0.00005 -0.00005 2.05831 R11 4.06138 0.00090 0.00000 -0.01140 -0.01140 4.04998 R12 4.45896 0.00034 0.00000 -0.00037 -0.00038 4.45859 R13 2.05241 0.00002 0.00000 -0.00011 -0.00011 2.05231 R14 2.08948 0.00001 0.00000 -0.00008 -0.00008 2.08940 R15 2.10005 -0.00001 0.00000 -0.00001 -0.00001 2.10005 R16 2.91507 -0.00004 0.00000 0.00000 0.00000 2.91508 R17 2.08949 0.00003 0.00000 -0.00007 -0.00007 2.08943 R18 2.10000 -0.00001 0.00000 0.00002 0.00002 2.10002 R19 4.38833 0.00003 0.00000 0.00989 0.00989 4.39822 R20 2.02790 -0.00017 0.00000 0.00009 0.00009 2.02799 R21 2.64277 -0.00081 0.00000 0.00139 0.00139 2.64416 R22 2.66684 -0.00011 0.00000 0.00020 0.00020 2.66704 R23 2.02816 -0.00021 0.00000 0.00003 0.00004 2.02820 R24 2.66741 -0.00014 0.00000 0.00012 0.00012 2.66753 R25 2.74622 -0.00012 0.00000 -0.00022 -0.00022 2.74600 R26 2.74600 -0.00011 0.00000 -0.00020 -0.00020 2.74580 R27 2.07333 0.00000 0.00000 0.00000 0.00000 2.07333 R28 2.07466 -0.00001 0.00000 0.00000 0.00000 2.07465 A1 2.06121 -0.00007 0.00000 -0.00111 -0.00112 2.06009 A2 2.10991 0.00001 0.00000 0.00007 0.00007 2.10999 A3 2.09633 0.00004 0.00000 0.00061 0.00061 2.09695 A4 2.09549 0.00005 0.00000 -0.00141 -0.00142 2.09407 A5 2.09692 -0.00002 0.00000 -0.00043 -0.00042 2.09650 A6 1.69908 0.00006 0.00000 0.00404 0.00405 1.70313 A7 2.16150 -0.00005 0.00000 0.00410 0.00410 2.16559 A8 2.01566 0.00000 0.00000 0.00038 0.00038 2.01604 A9 1.66125 -0.00012 0.00000 0.00163 0.00163 1.66288 A10 1.49226 -0.00001 0.00000 0.00163 0.00163 1.49389 A11 1.71419 -0.00002 0.00000 -0.00225 -0.00226 1.71194 A12 1.39187 -0.00002 0.00000 -0.00221 -0.00221 1.38966 A13 2.09647 0.00001 0.00000 -0.00166 -0.00167 2.09479 A14 2.09711 -0.00001 0.00000 -0.00046 -0.00046 2.09665 A15 1.69835 0.00007 0.00000 0.00376 0.00376 1.70211 A16 2.16049 -0.00003 0.00000 0.00388 0.00388 2.16437 A17 2.01552 0.00003 0.00000 0.00050 0.00050 2.01602 A18 1.65957 -0.00012 0.00000 0.00196 0.00196 1.66153 A19 1.49075 -0.00003 0.00000 0.00212 0.00212 1.49287 A20 1.71408 -0.00003 0.00000 -0.00183 -0.00183 1.71224 A21 1.39182 0.00000 0.00000 -0.00197 -0.00197 1.38985 A22 2.06147 -0.00009 0.00000 -0.00116 -0.00116 2.06031 A23 2.09619 0.00005 0.00000 0.00063 0.00063 2.09681 A24 2.10984 0.00002 0.00000 0.00010 0.00010 2.10995 A25 1.93860 0.00001 0.00000 0.00046 0.00046 1.93906 A26 1.87858 -0.00006 0.00000 0.00002 0.00002 1.87861 A27 1.96967 0.00005 0.00000 -0.00087 -0.00087 1.96880 A28 1.83855 0.00001 0.00000 0.00006 0.00006 1.83861 A29 1.92682 -0.00005 0.00000 0.00043 0.00044 1.92725 A30 1.90603 0.00004 0.00000 -0.00007 -0.00007 1.90596 A31 1.96961 0.00005 0.00000 -0.00076 -0.00076 1.96885 A32 1.93832 0.00000 0.00000 0.00052 0.00052 1.93883 A33 1.87886 -0.00005 0.00000 -0.00007 -0.00007 1.87879 A34 1.92666 -0.00004 0.00000 0.00052 0.00052 1.92719 A35 1.90621 0.00003 0.00000 -0.00016 -0.00016 1.90605 A36 1.83862 0.00001 0.00000 -0.00002 -0.00002 1.83860 A37 1.70020 0.00005 0.00000 -0.00223 -0.00223 1.69796 A38 1.88161 0.00006 0.00000 0.00051 0.00051 1.88212 A39 1.77913 -0.00006 0.00000 -0.00041 -0.00041 1.77872 A40 2.30160 0.00014 0.00000 -0.00150 -0.00152 2.30008 A41 1.94868 -0.00011 0.00000 -0.00117 -0.00117 1.94751 A42 1.90688 0.00007 0.00000 -0.00047 -0.00048 1.90641 A43 0.96304 -0.00007 0.00000 -0.00089 -0.00090 0.96214 A44 1.78404 0.00011 0.00000 -0.00453 -0.00453 1.77951 A45 1.88322 0.00003 0.00000 -0.00020 -0.00020 1.88302 A46 1.77897 -0.00007 0.00000 -0.00040 -0.00040 1.77857 A47 2.30024 0.00022 0.00000 -0.00106 -0.00107 2.29917 A48 1.90648 0.00009 0.00000 -0.00037 -0.00037 1.90611 A49 1.94852 -0.00016 0.00000 -0.00144 -0.00145 1.94707 A50 1.86933 0.00001 0.00000 0.00043 0.00043 1.86976 A51 1.86936 0.00001 0.00000 0.00039 0.00039 1.86975 A52 1.85896 -0.00018 0.00000 -0.00019 -0.00019 1.85877 A53 1.88598 0.00008 0.00000 0.00011 0.00011 1.88609 A54 1.89730 0.00001 0.00000 0.00001 0.00001 1.89732 A55 1.88604 0.00007 0.00000 0.00009 0.00009 1.88613 A56 1.89746 0.00001 0.00000 0.00003 0.00003 1.89749 A57 2.03085 0.00000 0.00000 -0.00007 -0.00007 2.03078 D1 -0.61305 0.00002 0.00000 -0.00633 -0.00633 -0.61938 D2 2.95337 -0.00007 0.00000 -0.00251 -0.00251 2.95086 D3 1.13863 -0.00007 0.00000 -0.00226 -0.00226 1.13637 D4 1.24049 0.00001 0.00000 -0.00193 -0.00192 1.23856 D5 2.71797 0.00009 0.00000 -0.00384 -0.00384 2.71413 D6 0.00121 0.00000 0.00000 -0.00002 -0.00002 0.00119 D7 -1.81354 -0.00001 0.00000 0.00023 0.00023 -1.81331 D8 -1.71168 0.00007 0.00000 0.00056 0.00057 -1.71111 D9 0.00023 0.00000 0.00000 0.00003 0.00003 0.00026 D10 -2.95370 0.00007 0.00000 0.00257 0.00257 -2.95113 D11 2.95392 -0.00007 0.00000 -0.00250 -0.00249 2.95143 D12 0.00000 0.00000 0.00000 0.00004 0.00004 0.00004 D13 2.75919 -0.00001 0.00000 0.00603 0.00603 2.76523 D14 -1.51975 -0.00002 0.00000 0.00637 0.00637 -1.51338 D15 0.58462 0.00002 0.00000 0.00576 0.00576 0.59037 D16 -0.78831 0.00007 0.00000 0.00222 0.00222 -0.78609 D17 1.21593 0.00006 0.00000 0.00256 0.00256 1.21849 D18 -2.96289 0.00009 0.00000 0.00195 0.00195 -2.96094 D19 0.98609 -0.00002 0.00000 0.00059 0.00059 0.98668 D20 2.99034 -0.00003 0.00000 0.00092 0.00092 2.99126 D21 -1.18848 0.00001 0.00000 0.00031 0.00031 -1.18817 D22 0.54496 0.00004 0.00000 0.00049 0.00050 0.54546 D23 2.54921 0.00003 0.00000 0.00083 0.00083 2.55004 D24 -1.62962 0.00007 0.00000 0.00022 0.00022 -1.62940 D25 -0.99981 -0.00005 0.00000 0.00095 0.00095 -0.99887 D26 1.00668 0.00004 0.00000 0.00027 0.00027 1.00695 D27 1.11651 -0.00001 0.00000 0.00059 0.00059 1.11710 D28 3.12301 0.00007 0.00000 -0.00009 -0.00009 3.12292 D29 -3.12947 -0.00004 0.00000 0.00092 0.00092 -3.12855 D30 -1.12298 0.00005 0.00000 0.00025 0.00025 -1.12273 D31 0.61153 -0.00004 0.00000 0.00650 0.00649 0.61802 D32 -2.71927 -0.00010 0.00000 0.00400 0.00399 -2.71527 D33 -2.95214 0.00005 0.00000 0.00221 0.00221 -2.94993 D34 0.00024 -0.00001 0.00000 -0.00029 -0.00029 -0.00004 D35 -1.13795 0.00006 0.00000 0.00228 0.00228 -1.13568 D36 1.81443 0.00000 0.00000 -0.00022 -0.00022 1.81421 D37 -1.23987 0.00002 0.00000 0.00179 0.00179 -1.23808 D38 1.71252 -0.00004 0.00000 -0.00071 -0.00071 1.71181 D39 -0.58047 -0.00001 0.00000 -0.00662 -0.00662 -0.58708 D40 -2.75457 0.00000 0.00000 -0.00713 -0.00713 -2.76170 D41 1.52427 0.00002 0.00000 -0.00734 -0.00734 1.51693 D42 2.96435 -0.00009 0.00000 -0.00233 -0.00233 2.96202 D43 0.79024 -0.00008 0.00000 -0.00285 -0.00285 0.78740 D44 -1.21410 -0.00005 0.00000 -0.00306 -0.00306 -1.21716 D45 1.19095 0.00000 0.00000 -0.00136 -0.00136 1.18959 D46 -0.98316 0.00001 0.00000 -0.00188 -0.00187 -0.98503 D47 -2.98750 0.00003 0.00000 -0.00208 -0.00208 -2.98958 D48 1.63187 -0.00006 0.00000 -0.00110 -0.00110 1.63077 D49 -0.54223 -0.00005 0.00000 -0.00161 -0.00162 -0.54385 D50 -2.54657 -0.00003 0.00000 -0.00182 -0.00183 -2.54840 D51 0.99983 0.00003 0.00000 -0.00027 -0.00027 0.99956 D52 -1.00656 -0.00005 0.00000 0.00025 0.00025 -1.00631 D53 -1.11701 0.00003 0.00000 0.00035 0.00034 -1.11667 D54 -3.12341 -0.00005 0.00000 0.00087 0.00087 -3.12254 D55 3.12948 0.00003 0.00000 -0.00025 -0.00025 3.12923 D56 1.12308 -0.00005 0.00000 0.00027 0.00027 1.12335 D57 2.43868 0.00002 0.00000 0.00109 0.00109 2.43977 D58 0.28309 0.00004 0.00000 0.00024 0.00024 0.28333 D59 -1.75796 0.00000 0.00000 -0.00012 -0.00011 -1.75807 D60 -0.00260 0.00001 0.00000 0.00058 0.00058 -0.00202 D61 2.17786 0.00002 0.00000 0.00109 0.00109 2.17896 D62 -2.09163 0.00002 0.00000 0.00127 0.00127 -2.09037 D63 -2.18360 0.00000 0.00000 0.00028 0.00028 -2.18332 D64 -0.00314 0.00001 0.00000 0.00080 0.00080 -0.00234 D65 2.01055 0.00001 0.00000 0.00097 0.00097 2.01152 D66 2.08600 -0.00001 0.00000 0.00000 0.00000 2.08600 D67 -2.01672 0.00000 0.00000 0.00052 0.00051 -2.01621 D68 -0.00303 0.00000 0.00000 0.00069 0.00069 -0.00234 D69 0.55516 0.00010 0.00000 0.00014 0.00014 0.55530 D70 -1.64302 0.00006 0.00000 0.00036 0.00036 -1.64266 D71 2.58444 0.00004 0.00000 0.00030 0.00030 2.58473 D72 -0.39352 -0.00004 0.00000 -0.00032 -0.00032 -0.39384 D73 0.44643 0.00023 0.00000 -0.00435 -0.00435 0.44208 D74 1.21497 -0.00013 0.00000 0.00682 0.00681 1.22178 D75 -2.51411 0.00010 0.00000 -0.00003 -0.00003 -2.51414 D76 -0.00005 0.00001 0.00000 -0.00039 -0.00039 -0.00045 D77 1.80214 -0.00022 0.00000 0.00674 0.00674 1.80888 D78 -1.92066 0.00002 0.00000 0.00034 0.00034 -1.92032 D79 -1.79868 0.00018 0.00000 -0.00773 -0.00773 -1.80641 D80 0.00352 -0.00005 0.00000 -0.00060 -0.00060 0.00292 D81 2.56390 0.00020 0.00000 -0.00700 -0.00700 2.55691 D82 1.92014 0.00000 0.00000 -0.00084 -0.00084 1.91929 D83 -2.56085 -0.00023 0.00000 0.00629 0.00629 -2.55456 D84 -0.00047 0.00002 0.00000 -0.00011 -0.00011 -0.00058 D85 1.89276 0.00007 0.00000 -0.00048 -0.00048 1.89228 D86 -2.78409 -0.00021 0.00000 0.00489 0.00490 -2.77919 D87 -0.09498 0.00001 0.00000 -0.00068 -0.00068 -0.09565 D88 -1.89360 -0.00008 0.00000 0.00141 0.00141 -1.89219 D89 0.09572 -0.00004 0.00000 0.00085 0.00085 0.09658 D90 2.78130 0.00027 0.00000 -0.00411 -0.00411 2.77719 D91 0.15068 -0.00005 0.00000 0.00119 0.00119 0.15187 D92 2.17350 -0.00002 0.00000 0.00125 0.00125 2.17475 D93 -1.89106 0.00003 0.00000 0.00125 0.00125 -1.88981 D94 -0.15096 0.00006 0.00000 -0.00125 -0.00125 -0.15221 D95 -2.17373 0.00003 0.00000 -0.00133 -0.00133 -2.17506 D96 1.89068 -0.00002 0.00000 -0.00132 -0.00132 1.88936 Item Value Threshold Converged? Maximum Force 0.001276 0.000450 NO RMS Force 0.000193 0.000300 YES Maximum Displacement 0.010532 0.001800 NO RMS Displacement 0.002201 0.001200 NO Predicted change in Energy= 1.700044D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.592177 0.703268 1.454060 2 6 0 0.986666 1.356383 0.294165 3 6 0 0.988972 -1.356858 0.293906 4 6 0 0.593266 -0.704725 1.453727 5 1 0 0.126261 1.248113 2.269815 6 1 0 0.128110 -1.250569 2.269296 7 6 0 2.082051 0.771991 -0.565666 8 1 0 2.025283 1.158714 -1.599936 9 1 0 3.053316 1.137338 -0.167990 10 6 0 2.082300 -0.770601 -0.567012 11 1 0 2.023233 -1.155471 -1.601858 12 1 0 3.054569 -1.136411 -0.172269 13 1 0 0.835330 -2.430222 0.190624 14 1 0 0.832121 2.429748 0.191716 15 6 0 -0.619542 -0.699320 -0.960461 16 1 0 -0.288142 -1.414109 -1.689119 17 6 0 -0.619195 0.699911 -0.959725 18 1 0 -0.289273 1.414650 -1.689260 19 8 0 -1.749097 -1.164229 -0.253475 20 8 0 -1.749256 1.164321 -0.252696 21 6 0 -2.406773 -0.000122 0.315628 22 1 0 -3.450663 -0.000090 -0.022086 23 1 0 -2.245860 -0.000566 1.401630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388358 0.000000 3 C 2.397400 2.713242 0.000000 4 C 1.407994 2.397398 1.388181 0.000000 5 H 1.085997 2.157594 3.381473 2.167411 0.000000 6 H 2.167359 3.381487 2.157440 1.086033 2.498682 7 C 2.510726 1.510196 2.542771 2.911206 3.477321 8 H 3.404132 2.169197 3.314918 3.853302 4.311525 9 H 2.979374 2.128993 3.270455 3.474912 3.810881 10 C 2.911613 2.542853 1.510048 2.510966 3.993605 11 H 3.852463 3.313425 2.168912 3.403613 4.936149 12 H 3.477462 3.272278 2.128993 2.981314 4.497190 13 H 3.387352 3.791042 1.089212 2.152060 4.284385 14 H 2.152166 1.089263 3.791231 3.387425 2.492588 15 C 3.043917 2.894807 2.143155 2.701710 3.844919 16 H 3.890735 3.637880 2.359382 3.340297 4.788769 17 C 2.700702 2.140557 2.896221 3.044309 3.359487 18 H 3.341179 2.359108 3.639796 3.892171 3.984304 19 O 3.447431 3.760026 2.798884 2.934679 3.962745 20 O 2.933921 2.796643 3.762048 3.448568 3.144462 21 C 3.283974 3.654586 3.656814 3.285114 3.434123 22 H 4.360994 4.650798 4.653067 4.362098 4.427776 23 H 2.924480 3.676549 3.678412 2.925609 2.817783 6 7 8 9 10 6 H 0.000000 7 C 3.993200 0.000000 8 H 4.937090 1.105663 0.000000 9 H 4.494362 1.111296 1.762889 0.000000 10 C 3.477625 1.542593 2.189164 2.177687 0.000000 11 H 4.311192 2.189124 2.314186 2.893790 1.105676 12 H 3.812930 2.177739 2.892276 2.273753 1.111281 13 H 2.492513 3.518587 4.183605 4.216106 2.209817 14 H 4.284472 2.210003 2.499836 2.594883 3.518643 15 C 3.360683 3.101488 3.294892 4.182249 2.731270 16 H 3.983599 3.414527 3.461113 4.470912 2.700412 17 C 3.845701 2.730790 2.759281 3.782264 3.100759 18 H 4.790382 2.701602 2.330375 3.682942 3.414545 19 O 3.145748 4.303965 4.631950 5.326133 3.864305 20 O 3.964421 3.864038 4.007771 4.803395 4.303898 21 C 3.435996 4.639222 4.965421 5.598239 4.639448 22 H 4.429644 5.612711 5.815361 6.604300 5.612871 23 H 2.819766 4.816421 5.347522 5.642677 4.816791 11 12 13 14 15 11 H 0.000000 12 H 1.762879 0.000000 13 H 2.499820 2.594352 0.000000 14 H 4.182039 4.217730 4.859971 0.000000 15 C 2.757486 3.783040 2.537257 3.636744 0.000000 16 H 2.327437 3.681259 2.414147 4.423546 1.073168 17 C 3.291991 4.181951 3.638225 2.534654 1.399232 18 H 3.458445 4.471068 4.425125 2.413715 2.260330 19 O 4.006082 4.804433 2.911910 4.447196 1.411334 20 O 4.629616 5.326966 4.449422 2.909006 2.291362 21 C 4.963521 5.599595 4.053671 4.050933 2.304664 22 H 5.813272 6.605440 4.931584 4.928698 3.063449 23 H 5.346018 5.644630 4.106518 4.104179 2.951718 16 17 18 19 20 16 H 0.000000 17 C 2.260684 0.000000 18 H 2.828759 1.073276 0.000000 19 O 2.063469 2.291395 3.292899 0.000000 20 O 3.293397 1.411596 2.063475 2.328551 0.000000 21 C 3.241445 2.304779 3.241136 1.453122 1.453014 22 H 3.844475 3.063720 3.843872 2.074630 2.074565 23 H 3.922179 2.951729 3.922330 2.083328 2.083356 21 22 23 21 C 0.000000 22 H 1.097158 0.000000 23 H 1.097859 1.865078 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 0.599938 0.703031 1.452925 2 6 0 0.989049 1.356454 0.291388 3 6 0 0.991768 -1.356786 0.290536 4 6 0 0.601241 -0.704963 1.452285 5 1 0 0.137653 1.247629 2.270907 6 1 0 0.139882 -1.251052 2.269843 7 6 0 2.080602 0.772415 -0.573540 8 1 0 2.019071 1.159351 -1.607458 9 1 0 3.053609 1.137827 -0.180207 10 6 0 2.081081 -0.770176 -0.575219 11 1 0 2.017368 -1.154833 -1.609868 12 1 0 3.055191 -1.135921 -0.184980 13 1 0 0.837823 -2.430151 0.187724 14 1 0 0.833875 2.429818 0.189874 15 6 0 -0.622534 -0.699227 -0.956362 16 1 0 -0.294341 -1.413809 -1.686673 17 6 0 -0.622398 0.700004 -0.955327 18 1 0 -0.295905 1.414949 -1.686201 19 8 0 -1.748791 -1.164462 -0.244346 20 8 0 -1.749302 1.164088 -0.243067 21 6 0 -2.404051 -0.000578 0.327991 22 1 0 -3.449465 -0.000634 -0.004972 23 1 0 -2.238200 -0.001230 1.413250 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533339 1.0815122 0.9943765 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.1474854545 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\E2 Endo TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000373 0.000119 -0.000088 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.615361889754E-02 A.U. after 12 cycles NFock= 11 Conv=0.73D-08 -V/T= 0.9998 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 -0.000051912 -0.000059233 0.000034773 2 6 0.000071955 0.000041208 -0.000053359 3 6 0.000035553 -0.000069388 -0.000067454 4 6 -0.000057138 0.000075527 0.000066744 5 1 0.000008061 0.000003580 0.000006190 6 1 0.000009469 -0.000002892 0.000006501 7 6 -0.000009413 -0.000003756 0.000018432 8 1 -0.000007425 -0.000007120 -0.000000195 9 1 -0.000001184 0.000004125 -0.000006919 10 6 0.000017191 0.000024830 0.000007052 11 1 0.000012332 0.000001117 -0.000012956 12 1 0.000003739 0.000001795 -0.000003276 13 1 0.000005065 -0.000004062 0.000004397 14 1 0.000007984 -0.000004547 0.000001952 15 6 0.000005391 -0.000105070 0.000028698 16 1 -0.000012942 -0.000006353 -0.000028073 17 6 -0.000015685 0.000112113 0.000002589 18 1 0.000011500 0.000005688 -0.000004279 19 8 -0.000018039 0.000006729 0.000002446 20 8 -0.000012933 -0.000012253 -0.000012462 21 6 -0.000003097 -0.000002155 0.000009597 22 1 -0.000000881 -0.000000263 0.000002608 23 1 0.000002409 0.000000383 -0.000003007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000112113 RMS 0.000031940 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000093141 RMS 0.000012404 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.07153 0.00087 0.00290 0.00489 0.00502 Eigenvalues --- 0.00771 0.00899 0.01039 0.01168 0.01266 Eigenvalues --- 0.01488 0.01648 0.01794 0.01858 0.02170 Eigenvalues --- 0.02427 0.02556 0.02659 0.02733 0.02872 Eigenvalues --- 0.03512 0.04218 0.04886 0.05003 0.05195 Eigenvalues --- 0.05249 0.05682 0.05835 0.06519 0.06790 Eigenvalues --- 0.07123 0.07523 0.08541 0.08932 0.09888 Eigenvalues --- 0.10226 0.10391 0.10722 0.12563 0.19312 Eigenvalues --- 0.21230 0.22090 0.22798 0.23531 0.23932 Eigenvalues --- 0.24834 0.25120 0.25160 0.26322 0.26589 Eigenvalues --- 0.26861 0.27601 0.28129 0.29607 0.30619 Eigenvalues --- 0.32080 0.32476 0.35406 0.36228 0.42164 Eigenvalues --- 0.53245 0.53589 0.60689 Eigenvectors required to have negative eigenvalues: R6 R11 D83 D77 R12 1 -0.51619 -0.48697 0.20662 0.19033 -0.18906 D81 D90 D79 R7 D86 1 -0.17988 -0.17591 -0.16054 -0.15832 0.14843 RFO step: Lambda0=4.923452528D-09 Lambda=-2.31218372D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00047347 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62362 0.00007 0.00000 0.00008 0.00008 2.62369 R2 2.66072 -0.00002 0.00000 -0.00004 -0.00004 2.66068 R3 2.05224 0.00000 0.00000 0.00001 0.00001 2.05225 R4 2.85386 -0.00001 0.00000 -0.00012 -0.00012 2.85374 R5 2.05841 -0.00001 0.00000 -0.00004 -0.00004 2.05837 R6 4.04507 0.00001 0.00000 0.00100 0.00100 4.04606 R7 4.45807 0.00000 0.00000 0.00014 0.00014 4.45821 R8 2.62328 0.00009 0.00000 0.00020 0.00020 2.62348 R9 2.85358 0.00002 0.00000 0.00003 0.00003 2.85361 R10 2.05831 0.00000 0.00000 -0.00002 -0.00002 2.05829 R11 4.04998 0.00000 0.00000 -0.00051 -0.00051 4.04947 R12 4.45859 0.00001 0.00000 0.00054 0.00054 4.45912 R13 2.05231 0.00000 0.00000 -0.00002 -0.00002 2.05229 R14 2.08940 0.00000 0.00000 0.00003 0.00003 2.08943 R15 2.10005 0.00000 0.00000 -0.00001 -0.00001 2.10003 R16 2.91508 0.00001 0.00000 -0.00004 -0.00004 2.91503 R17 2.08943 0.00001 0.00000 0.00003 0.00003 2.08945 R18 2.10002 0.00000 0.00000 0.00003 0.00003 2.10004 R19 4.39822 0.00002 0.00000 0.00336 0.00336 4.40158 R20 2.02799 0.00002 0.00000 0.00005 0.00005 2.02804 R21 2.64416 0.00008 0.00000 0.00020 0.00020 2.64436 R22 2.66704 0.00001 0.00000 0.00008 0.00008 2.66711 R23 2.02820 0.00001 0.00000 -0.00001 -0.00001 2.02819 R24 2.66753 0.00000 0.00000 -0.00010 -0.00010 2.66743 R25 2.74600 0.00001 0.00000 -0.00005 -0.00005 2.74596 R26 2.74580 0.00001 0.00000 0.00002 0.00002 2.74582 R27 2.07333 0.00000 0.00000 -0.00001 -0.00001 2.07332 R28 2.07465 0.00000 0.00000 0.00000 0.00000 2.07465 A1 2.06009 0.00001 0.00000 0.00007 0.00007 2.06016 A2 2.10999 0.00000 0.00000 -0.00006 -0.00006 2.10993 A3 2.09695 0.00000 0.00000 0.00004 0.00004 2.09699 A4 2.09407 0.00000 0.00000 0.00022 0.00022 2.09429 A5 2.09650 0.00000 0.00000 -0.00001 -0.00001 2.09648 A6 1.70313 -0.00001 0.00000 -0.00038 -0.00038 1.70275 A7 2.16559 0.00000 0.00000 -0.00043 -0.00043 2.16517 A8 2.01604 0.00000 0.00000 -0.00003 -0.00003 2.01600 A9 1.66288 0.00000 0.00000 -0.00019 -0.00019 1.66269 A10 1.49389 0.00000 0.00000 -0.00013 -0.00013 1.49376 A11 1.71194 0.00000 0.00000 0.00018 0.00018 1.71212 A12 1.38966 0.00000 0.00000 0.00015 0.00015 1.38981 A13 2.09479 -0.00001 0.00000 -0.00021 -0.00021 2.09458 A14 2.09665 0.00000 0.00000 0.00000 0.00000 2.09665 A15 1.70211 0.00000 0.00000 -0.00011 -0.00010 1.70200 A16 2.16437 0.00000 0.00000 -0.00013 -0.00013 2.16423 A17 2.01602 0.00001 0.00000 0.00007 0.00007 2.01609 A18 1.66153 0.00000 0.00000 0.00053 0.00053 1.66206 A19 1.49287 0.00000 0.00000 0.00051 0.00051 1.49338 A20 1.71224 0.00000 0.00000 -0.00006 -0.00006 1.71219 A21 1.38985 0.00000 0.00000 0.00001 0.00001 1.38986 A22 2.06031 -0.00001 0.00000 -0.00003 -0.00003 2.06027 A23 2.09681 0.00000 0.00000 0.00010 0.00010 2.09691 A24 2.10995 0.00000 0.00000 -0.00002 -0.00002 2.10992 A25 1.93906 0.00000 0.00000 -0.00007 -0.00007 1.93900 A26 1.87861 0.00000 0.00000 0.00008 0.00008 1.87869 A27 1.96880 0.00001 0.00000 0.00005 0.00005 1.96885 A28 1.83861 0.00000 0.00000 -0.00003 -0.00003 1.83859 A29 1.92725 0.00000 0.00000 -0.00007 -0.00007 1.92719 A30 1.90596 -0.00001 0.00000 0.00003 0.00003 1.90599 A31 1.96885 0.00000 0.00000 0.00004 0.00004 1.96889 A32 1.93883 0.00000 0.00000 0.00012 0.00012 1.93896 A33 1.87879 0.00000 0.00000 -0.00007 -0.00007 1.87872 A34 1.92719 0.00000 0.00000 0.00000 0.00000 1.92719 A35 1.90605 -0.00001 0.00000 -0.00005 -0.00005 1.90600 A36 1.83860 0.00000 0.00000 -0.00006 -0.00006 1.83854 A37 1.69796 0.00000 0.00000 -0.00076 -0.00076 1.69720 A38 1.88212 0.00000 0.00000 0.00017 0.00017 1.88229 A39 1.77872 0.00001 0.00000 0.00013 0.00013 1.77885 A40 2.30008 -0.00001 0.00000 -0.00023 -0.00023 2.29985 A41 1.94751 0.00001 0.00000 -0.00012 -0.00012 1.94739 A42 1.90641 -0.00001 0.00000 -0.00011 -0.00011 1.90629 A43 0.96214 0.00000 0.00000 -0.00040 -0.00040 0.96175 A44 1.77951 0.00000 0.00000 -0.00031 -0.00031 1.77920 A45 1.88302 -0.00001 0.00000 -0.00022 -0.00022 1.88280 A46 1.77857 0.00002 0.00000 0.00037 0.00037 1.77895 A47 2.29917 0.00000 0.00000 0.00010 0.00010 2.29927 A48 1.90611 -0.00001 0.00000 0.00000 0.00000 1.90611 A49 1.94707 0.00001 0.00000 0.00010 0.00010 1.94716 A50 1.86976 0.00000 0.00000 0.00003 0.00003 1.86978 A51 1.86975 0.00001 0.00000 0.00002 0.00002 1.86977 A52 1.85877 0.00001 0.00000 -0.00004 -0.00004 1.85873 A53 1.88609 0.00000 0.00000 0.00003 0.00003 1.88612 A54 1.89732 0.00000 0.00000 0.00003 0.00003 1.89735 A55 1.88613 0.00000 0.00000 0.00000 0.00000 1.88613 A56 1.89749 0.00000 0.00000 -0.00002 -0.00002 1.89746 A57 2.03078 0.00000 0.00000 0.00000 0.00000 2.03079 D1 -0.61938 0.00001 0.00000 0.00044 0.00044 -0.61894 D2 2.95086 0.00000 0.00000 0.00000 0.00000 2.95086 D3 1.13637 0.00001 0.00000 0.00003 0.00003 1.13640 D4 1.23856 0.00001 0.00000 0.00009 0.00009 1.23865 D5 2.71413 0.00000 0.00000 0.00011 0.00011 2.71424 D6 0.00119 -0.00001 0.00000 -0.00033 -0.00033 0.00085 D7 -1.81331 0.00000 0.00000 -0.00030 -0.00030 -1.81361 D8 -1.71111 0.00000 0.00000 -0.00024 -0.00024 -1.71135 D9 0.00026 0.00000 0.00000 0.00005 0.00005 0.00031 D10 -2.95113 -0.00001 0.00000 -0.00017 -0.00017 -2.95130 D11 2.95143 0.00001 0.00000 0.00037 0.00037 2.95179 D12 0.00004 0.00000 0.00000 0.00014 0.00014 0.00018 D13 2.76523 -0.00001 0.00000 -0.00133 -0.00133 2.76390 D14 -1.51338 -0.00001 0.00000 -0.00135 -0.00135 -1.51473 D15 0.59037 -0.00001 0.00000 -0.00122 -0.00122 0.58915 D16 -0.78609 0.00000 0.00000 -0.00091 -0.00091 -0.78699 D17 1.21849 0.00000 0.00000 -0.00093 -0.00093 1.21756 D18 -2.96094 0.00000 0.00000 -0.00080 -0.00080 -2.96175 D19 0.98668 0.00000 0.00000 -0.00081 -0.00081 0.98587 D20 2.99126 0.00000 0.00000 -0.00083 -0.00083 2.99043 D21 -1.18817 0.00000 0.00000 -0.00070 -0.00070 -1.18888 D22 0.54546 0.00000 0.00000 -0.00080 -0.00080 0.54466 D23 2.55004 0.00000 0.00000 -0.00082 -0.00082 2.54922 D24 -1.62940 0.00000 0.00000 -0.00070 -0.00070 -1.63009 D25 -0.99887 -0.00001 0.00000 -0.00029 -0.00029 -0.99916 D26 1.00695 -0.00001 0.00000 -0.00021 -0.00021 1.00674 D27 1.11710 -0.00001 0.00000 -0.00018 -0.00018 1.11692 D28 3.12292 -0.00001 0.00000 -0.00010 -0.00010 3.12282 D29 -3.12855 0.00000 0.00000 -0.00023 -0.00023 -3.12878 D30 -1.12273 -0.00001 0.00000 -0.00014 -0.00014 -1.12288 D31 0.61802 -0.00001 0.00000 0.00017 0.00017 0.61819 D32 -2.71527 0.00000 0.00000 0.00041 0.00041 -2.71486 D33 -2.94993 -0.00001 0.00000 -0.00020 -0.00020 -2.95013 D34 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D35 -1.13568 -0.00001 0.00000 -0.00033 -0.00033 -1.13601 D36 1.81421 0.00000 0.00000 -0.00009 -0.00009 1.81412 D37 -1.23808 -0.00001 0.00000 -0.00027 -0.00027 -1.23836 D38 1.71181 0.00001 0.00000 -0.00003 -0.00003 1.71177 D39 -0.58708 0.00001 0.00000 -0.00099 -0.00099 -0.58808 D40 -2.76170 0.00000 0.00000 -0.00112 -0.00112 -2.76283 D41 1.51693 0.00000 0.00000 -0.00108 -0.00108 1.51585 D42 2.96202 0.00000 0.00000 -0.00062 -0.00062 2.96139 D43 0.78740 0.00000 0.00000 -0.00075 -0.00075 0.78664 D44 -1.21716 0.00000 0.00000 -0.00071 -0.00071 -1.21786 D45 1.18959 0.00000 0.00000 -0.00084 -0.00084 1.18875 D46 -0.98503 0.00000 0.00000 -0.00097 -0.00097 -0.98600 D47 -2.98958 0.00000 0.00000 -0.00092 -0.00092 -2.99050 D48 1.63077 0.00000 0.00000 -0.00089 -0.00089 1.62989 D49 -0.54385 0.00000 0.00000 -0.00101 -0.00101 -0.54486 D50 -2.54840 0.00000 0.00000 -0.00097 -0.00097 -2.54937 D51 0.99956 0.00000 0.00000 -0.00009 -0.00009 0.99947 D52 -1.00631 0.00001 0.00000 -0.00008 -0.00008 -1.00640 D53 -1.11667 0.00001 0.00000 0.00004 0.00004 -1.11663 D54 -3.12254 0.00001 0.00000 0.00004 0.00004 -3.12250 D55 3.12923 0.00000 0.00000 -0.00013 -0.00013 3.12910 D56 1.12335 0.00001 0.00000 -0.00013 -0.00013 1.12323 D57 2.43977 -0.00001 0.00000 0.00041 0.00041 2.44018 D58 0.28333 0.00000 0.00000 0.00034 0.00034 0.28367 D59 -1.75807 -0.00001 0.00000 0.00039 0.00039 -1.75768 D60 -0.00202 0.00000 0.00000 0.00142 0.00142 -0.00060 D61 2.17896 0.00000 0.00000 0.00161 0.00161 2.18057 D62 -2.09037 0.00000 0.00000 0.00151 0.00151 -2.08885 D63 -2.18332 0.00000 0.00000 0.00152 0.00152 -2.18180 D64 -0.00234 0.00000 0.00000 0.00171 0.00171 -0.00063 D65 2.01152 0.00000 0.00000 0.00161 0.00161 2.01314 D66 2.08600 0.00000 0.00000 0.00158 0.00158 2.08758 D67 -2.01621 0.00000 0.00000 0.00177 0.00177 -2.01444 D68 -0.00234 0.00000 0.00000 0.00167 0.00167 -0.00067 D69 0.55530 0.00000 0.00000 0.00060 0.00060 0.55591 D70 -1.64266 0.00000 0.00000 0.00046 0.00046 -1.64220 D71 2.58473 0.00000 0.00000 0.00055 0.00055 2.58529 D72 -0.39384 0.00000 0.00000 -0.00045 -0.00045 -0.39429 D73 0.44208 -0.00001 0.00000 -0.00121 -0.00121 0.44087 D74 1.22178 -0.00001 0.00000 0.00133 0.00133 1.22311 D75 -2.51414 -0.00001 0.00000 0.00032 0.00032 -2.51382 D76 -0.00045 0.00000 0.00000 0.00025 0.00025 -0.00020 D77 1.80888 -0.00001 0.00000 -0.00050 -0.00050 1.80839 D78 -1.92032 -0.00001 0.00000 -0.00007 -0.00007 -1.92039 D79 -1.80641 0.00001 0.00000 -0.00056 -0.00056 -1.80696 D80 0.00292 0.00000 0.00000 -0.00131 -0.00131 0.00162 D81 2.55691 0.00000 0.00000 -0.00088 -0.00088 2.55603 D82 1.91929 0.00001 0.00000 0.00043 0.00043 1.91972 D83 -2.55456 0.00000 0.00000 -0.00032 -0.00032 -2.55488 D84 -0.00058 0.00000 0.00000 0.00011 0.00011 -0.00047 D85 1.89228 0.00000 0.00000 -0.00023 -0.00023 1.89205 D86 -2.77919 0.00001 0.00000 0.00037 0.00037 -2.77882 D87 -0.09565 0.00000 0.00000 -0.00045 -0.00045 -0.09610 D88 -1.89219 0.00001 0.00000 0.00034 0.00034 -1.89185 D89 0.09658 0.00000 0.00000 0.00027 0.00027 0.09685 D90 2.77719 0.00000 0.00000 0.00061 0.00061 2.77781 D91 0.15187 0.00000 0.00000 0.00060 0.00060 0.15247 D92 2.17475 0.00000 0.00000 0.00060 0.00060 2.17534 D93 -1.88981 0.00000 0.00000 0.00063 0.00063 -1.88918 D94 -0.15221 0.00000 0.00000 -0.00054 -0.00054 -0.15275 D95 -2.17506 -0.00001 0.00000 -0.00055 -0.00055 -2.17561 D96 1.88936 0.00000 0.00000 -0.00054 -0.00054 1.88882 Item Value Threshold Converged? Maximum Force 0.000093 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.002760 0.001800 NO RMS Displacement 0.000473 0.001200 YES Predicted change in Energy=-1.131461D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.592186 0.703235 1.454029 2 6 0 0.987076 1.356470 0.294289 3 6 0 0.988735 -1.356859 0.293637 4 6 0 0.592886 -0.704736 1.453542 5 1 0 0.126529 1.248161 2.269885 6 1 0 0.127592 -1.250625 2.268990 7 6 0 2.082014 0.771933 -0.565904 8 1 0 2.024427 1.158155 -1.600333 9 1 0 3.053480 1.137698 -0.169120 10 6 0 2.082625 -0.770635 -0.566619 11 1 0 2.024694 -1.155949 -1.601380 12 1 0 3.054648 -1.136009 -0.170828 13 1 0 0.835004 -2.430188 0.190244 14 1 0 0.832815 2.429874 0.192012 15 6 0 -0.619561 -0.699251 -0.960512 16 1 0 -0.288526 -1.413770 -1.689640 17 6 0 -0.619455 0.700086 -0.959689 18 1 0 -0.289299 1.415001 -1.688937 19 8 0 -1.749263 -1.164261 -0.253747 20 8 0 -1.749627 1.164241 -0.252778 21 6 0 -2.406825 -0.000304 0.315736 22 1 0 -3.450852 -0.000327 -0.021534 23 1 0 -2.245451 -0.000797 1.401669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388399 0.000000 3 C 2.397446 2.713330 0.000000 4 C 1.407971 2.397462 1.388287 0.000000 5 H 1.086003 2.157604 3.381580 2.167420 0.000000 6 H 2.167389 3.381583 2.157515 1.086024 2.498786 7 C 2.510864 1.510135 2.542799 2.911394 3.477416 8 H 3.404027 2.169106 3.314374 3.853029 4.311463 9 H 2.980158 2.128999 3.271105 3.475934 3.811560 10 C 2.911481 2.542827 1.510064 2.510920 3.993446 11 H 3.852813 3.313980 2.169024 3.403853 4.936544 12 H 3.476592 3.271642 2.128966 2.980745 4.496134 13 H 3.387396 3.791139 1.089201 2.152145 4.284518 14 H 2.152179 1.089243 3.791303 3.387448 2.492558 15 C 3.043897 2.895134 2.142885 2.701429 3.845066 16 H 3.891017 3.638318 2.359666 3.340540 4.789153 17 C 2.700763 2.141084 2.896225 3.044171 3.359617 18 H 3.340937 2.359182 3.639667 3.891877 3.984096 19 O 3.447669 3.760582 2.798814 2.934564 3.963217 20 O 2.934247 2.797459 3.762066 3.448474 3.144970 21 C 3.284013 3.655114 3.656577 3.284676 3.434421 22 H 4.361014 4.651435 4.652897 4.361636 4.427977 23 H 2.924138 3.676642 3.677852 2.924787 2.817798 6 7 8 9 10 6 H 0.000000 7 C 3.993386 0.000000 8 H 4.936787 1.105680 0.000000 9 H 4.495474 1.111290 1.762878 0.000000 10 C 3.477531 1.542569 2.189106 2.177683 0.000000 11 H 4.311347 2.189115 2.314105 2.893196 1.105690 12 H 3.812283 2.177692 2.892754 2.273708 1.111295 13 H 2.492586 3.518576 4.182954 4.216703 2.209867 14 H 4.284536 2.209910 2.499942 2.594511 3.518637 15 C 3.360347 3.101388 3.293934 4.182333 2.731676 16 H 3.983782 3.414607 3.460134 4.471126 2.701324 17 C 3.845480 2.730964 2.758689 3.782453 3.101412 18 H 4.790046 2.701456 2.329625 3.682514 3.415059 19 O 3.145511 4.304065 4.631161 5.326586 3.864738 20 O 3.964194 3.864380 4.007422 4.803909 4.304462 21 C 3.435371 4.639323 4.964811 5.598666 4.639733 22 H 4.428883 5.612962 5.814927 6.604788 5.613365 23 H 2.818802 4.816162 5.346686 5.642891 4.816539 11 12 13 14 15 11 H 0.000000 12 H 1.762862 0.000000 13 H 2.499792 2.594627 0.000000 14 H 4.182697 4.217073 4.860063 0.000000 15 C 2.758870 3.783407 2.536956 3.637187 0.000000 16 H 2.329215 3.682492 2.414413 4.423981 1.073195 17 C 3.293653 4.182412 3.638188 2.535285 1.399337 18 H 3.460060 4.471497 4.425026 2.413933 2.260473 19 O 4.007360 4.804710 2.911725 4.447879 1.411375 20 O 4.631145 5.327187 4.449326 2.910098 2.291405 21 C 4.964797 5.599487 4.053337 4.051708 2.304702 22 H 5.814893 6.605573 4.931293 4.929633 3.063721 23 H 5.346664 5.643801 4.105934 4.104528 2.951484 16 17 18 19 20 16 H 0.000000 17 C 2.260692 0.000000 18 H 2.828771 1.073270 0.000000 19 O 2.063443 2.291421 3.293001 0.000000 20 O 3.293254 1.411543 2.063490 2.328501 0.000000 21 C 3.241390 2.304766 3.241252 1.453098 1.453025 22 H 3.844568 3.063907 3.844321 2.074625 2.074574 23 H 3.922019 2.951459 3.922098 2.083327 2.083350 21 22 23 21 C 0.000000 22 H 1.097153 0.000000 23 H 1.097858 1.865074 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 0.600067 0.703038 1.452891 2 6 0 0.989613 1.356499 0.291472 3 6 0 0.991503 -1.356830 0.290364 4 6 0 0.600886 -0.704933 1.452168 5 1 0 0.138084 1.247789 2.270951 6 1 0 0.139358 -1.250997 2.269637 7 6 0 2.080672 0.772198 -0.573797 8 1 0 2.018340 1.158586 -1.607889 9 1 0 3.053903 1.137982 -0.181382 10 6 0 2.081412 -0.770370 -0.574770 11 1 0 2.018800 -1.155518 -1.609319 12 1 0 3.055259 -1.135724 -0.183471 13 1 0 0.837395 -2.430156 0.187495 14 1 0 0.834796 2.429906 0.190076 15 6 0 -0.622547 -0.699155 -0.956337 16 1 0 -0.294775 -1.413524 -1.687083 17 6 0 -0.622557 0.700182 -0.955282 18 1 0 -0.295789 1.415246 -1.685908 19 8 0 -1.748978 -1.164379 -0.244509 20 8 0 -1.749537 1.164122 -0.243153 21 6 0 -2.404038 -0.000574 0.328156 22 1 0 -3.449591 -0.000631 -0.004355 23 1 0 -2.237719 -0.001232 1.413342 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533719 1.0814047 0.9942662 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.1405923301 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\E2 Endo TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000012 0.000004 0.000033 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.615374946051E-02 A.U. after 11 cycles NFock= 10 Conv=0.89D-08 -V/T= 0.9998 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 -0.000013465 -0.000032500 0.000000239 2 6 0.000010190 0.000008881 -0.000001465 3 6 -0.000006989 -0.000010248 -0.000026363 4 6 -0.000019878 0.000040176 0.000015837 5 1 0.000001870 -0.000000021 0.000000836 6 1 0.000003645 0.000000297 0.000001769 7 6 -0.000002238 -0.000003580 0.000002309 8 1 -0.000002679 -0.000002810 -0.000000664 9 1 0.000000176 0.000003381 -0.000003334 10 6 0.000004774 0.000002911 -0.000000879 11 1 -0.000002171 0.000003843 -0.000000618 12 1 0.000000564 -0.000001924 -0.000002739 13 1 0.000004813 -0.000004208 0.000003392 14 1 0.000001745 -0.000000203 0.000001350 15 6 0.000013544 -0.000025391 0.000015674 16 1 0.000003978 -0.000000264 -0.000008499 17 6 -0.000000026 0.000026011 -0.000002548 18 1 0.000002165 0.000000263 -0.000000306 19 8 -0.000007316 -0.000002027 0.000004711 20 8 0.000005240 0.000000183 -0.000003009 21 6 0.000002126 -0.000002901 0.000004472 22 1 0.000000289 -0.000000044 -0.000000485 23 1 -0.000000356 0.000000174 0.000000319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040176 RMS 0.000009879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025668 RMS 0.000003765 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.07007 0.00093 0.00288 0.00462 0.00499 Eigenvalues --- 0.00791 0.00897 0.01058 0.01149 0.01220 Eigenvalues --- 0.01488 0.01650 0.01792 0.01854 0.02170 Eigenvalues --- 0.02428 0.02558 0.02672 0.02734 0.02878 Eigenvalues --- 0.03517 0.04206 0.04881 0.05000 0.05194 Eigenvalues --- 0.05253 0.05683 0.05851 0.06519 0.06795 Eigenvalues --- 0.07126 0.07523 0.08542 0.08932 0.09887 Eigenvalues --- 0.10233 0.10391 0.10722 0.12563 0.19314 Eigenvalues --- 0.21237 0.22090 0.22803 0.23531 0.23932 Eigenvalues --- 0.24842 0.25120 0.25161 0.26326 0.26591 Eigenvalues --- 0.26862 0.27601 0.28129 0.29607 0.30619 Eigenvalues --- 0.32079 0.32480 0.35413 0.36420 0.42210 Eigenvalues --- 0.53244 0.53591 0.60795 Eigenvectors required to have negative eigenvalues: R6 R11 D83 D77 R12 1 -0.51303 -0.48977 0.20395 0.18951 -0.18838 D81 D90 D79 R7 D86 1 -0.18150 -0.17236 -0.16439 -0.15768 0.14873 RFO step: Lambda0=4.239946685D-09 Lambda=-3.61870866D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00021062 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62369 0.00001 0.00000 -0.00004 -0.00004 2.62365 R2 2.66068 -0.00002 0.00000 -0.00004 -0.00004 2.66063 R3 2.05225 0.00000 0.00000 0.00001 0.00001 2.05226 R4 2.85374 0.00000 0.00000 -0.00003 -0.00003 2.85371 R5 2.05837 0.00000 0.00000 -0.00001 -0.00001 2.05836 R6 4.04606 -0.00001 0.00000 0.00082 0.00082 4.04688 R7 4.45821 0.00000 0.00000 0.00025 0.00025 4.45846 R8 2.62348 0.00003 0.00000 0.00006 0.00006 2.62354 R9 2.85361 0.00001 0.00000 0.00003 0.00003 2.85363 R10 2.05829 0.00000 0.00000 0.00002 0.00002 2.05831 R11 4.04947 -0.00001 0.00000 -0.00066 -0.00066 4.04880 R12 4.45912 0.00000 0.00000 0.00000 0.00000 4.45912 R13 2.05229 0.00000 0.00000 -0.00001 -0.00001 2.05228 R14 2.08943 0.00000 0.00000 0.00002 0.00002 2.08945 R15 2.10003 0.00000 0.00000 -0.00001 -0.00001 2.10003 R16 2.91503 0.00000 0.00000 -0.00001 -0.00001 2.91502 R17 2.08945 0.00000 0.00000 0.00000 0.00000 2.08945 R18 2.10004 0.00000 0.00000 0.00000 0.00000 2.10004 R19 4.40158 0.00000 0.00000 0.00034 0.00034 4.40192 R20 2.02804 0.00001 0.00000 0.00004 0.00004 2.02808 R21 2.64436 0.00002 0.00000 0.00003 0.00003 2.64439 R22 2.66711 0.00001 0.00000 0.00007 0.00007 2.66718 R23 2.02819 0.00000 0.00000 -0.00003 -0.00003 2.02816 R24 2.66743 -0.00001 0.00000 -0.00008 -0.00008 2.66735 R25 2.74596 0.00000 0.00000 -0.00002 -0.00002 2.74593 R26 2.74582 0.00001 0.00000 0.00004 0.00004 2.74586 R27 2.07332 0.00000 0.00000 0.00000 0.00000 2.07332 R28 2.07465 0.00000 0.00000 0.00000 0.00000 2.07465 A1 2.06016 0.00000 0.00000 0.00006 0.00006 2.06022 A2 2.10993 0.00000 0.00000 -0.00003 -0.00003 2.10990 A3 2.09699 0.00000 0.00000 -0.00001 -0.00001 2.09698 A4 2.09429 0.00000 0.00000 0.00015 0.00015 2.09444 A5 2.09648 0.00000 0.00000 0.00001 0.00001 2.09650 A6 1.70275 0.00000 0.00000 -0.00025 -0.00025 1.70250 A7 2.16517 0.00000 0.00000 -0.00030 -0.00030 2.16487 A8 2.01600 0.00000 0.00000 -0.00001 -0.00001 2.01600 A9 1.66269 0.00000 0.00000 -0.00027 -0.00027 1.66242 A10 1.49376 0.00000 0.00000 -0.00020 -0.00020 1.49356 A11 1.71212 0.00000 0.00000 0.00014 0.00014 1.71226 A12 1.38981 0.00000 0.00000 0.00012 0.00012 1.38993 A13 2.09458 0.00000 0.00000 -0.00006 -0.00006 2.09453 A14 2.09665 0.00000 0.00000 -0.00004 -0.00004 2.09662 A15 1.70200 0.00000 0.00000 0.00009 0.00009 1.70209 A16 2.16423 0.00000 0.00000 0.00012 0.00012 2.16435 A17 2.01609 0.00000 0.00000 -0.00002 -0.00002 2.01607 A18 1.66206 0.00000 0.00000 0.00012 0.00012 1.66218 A19 1.49338 0.00000 0.00000 0.00005 0.00005 1.49342 A20 1.71219 0.00000 0.00000 0.00006 0.00006 1.71224 A21 1.38986 0.00000 0.00000 0.00009 0.00009 1.38996 A22 2.06027 0.00000 0.00000 -0.00001 -0.00001 2.06026 A23 2.09691 0.00000 0.00000 0.00003 0.00003 2.09694 A24 2.10992 0.00000 0.00000 -0.00001 -0.00001 2.10992 A25 1.93900 0.00000 0.00000 -0.00005 -0.00005 1.93894 A26 1.87869 0.00000 0.00000 0.00006 0.00006 1.87875 A27 1.96885 0.00000 0.00000 0.00002 0.00002 1.96888 A28 1.83859 0.00000 0.00000 -0.00003 -0.00003 1.83855 A29 1.92719 0.00000 0.00000 -0.00005 -0.00005 1.92713 A30 1.90599 0.00000 0.00000 0.00006 0.00006 1.90605 A31 1.96889 0.00000 0.00000 0.00001 0.00001 1.96890 A32 1.93896 0.00000 0.00000 0.00001 0.00001 1.93896 A33 1.87872 0.00000 0.00000 -0.00001 -0.00001 1.87871 A34 1.92719 0.00000 0.00000 -0.00004 -0.00004 1.92715 A35 1.90600 0.00000 0.00000 0.00003 0.00003 1.90603 A36 1.83854 0.00000 0.00000 0.00000 0.00000 1.83855 A37 1.69720 0.00000 0.00000 -0.00010 -0.00010 1.69710 A38 1.88229 0.00000 0.00000 0.00013 0.00013 1.88242 A39 1.77885 0.00000 0.00000 -0.00009 -0.00009 1.77876 A40 2.29985 0.00000 0.00000 -0.00016 -0.00016 2.29968 A41 1.94739 0.00000 0.00000 0.00000 0.00000 1.94739 A42 1.90629 0.00000 0.00000 -0.00004 -0.00004 1.90625 A43 0.96175 0.00000 0.00000 -0.00003 -0.00003 0.96171 A44 1.77920 0.00000 0.00000 -0.00012 -0.00013 1.77908 A45 1.88280 0.00000 0.00000 -0.00013 -0.00013 1.88267 A46 1.77895 0.00000 0.00000 -0.00005 -0.00005 1.77889 A47 2.29927 0.00000 0.00000 0.00012 0.00012 2.29939 A48 1.90611 0.00000 0.00000 0.00004 0.00004 1.90615 A49 1.94716 0.00000 0.00000 0.00009 0.00009 1.94725 A50 1.86978 0.00000 0.00000 -0.00001 -0.00001 1.86978 A51 1.86977 0.00000 0.00000 0.00000 0.00000 1.86977 A52 1.85873 0.00000 0.00000 0.00000 0.00000 1.85873 A53 1.88612 0.00000 0.00000 -0.00001 -0.00001 1.88611 A54 1.89735 0.00000 0.00000 0.00004 0.00004 1.89738 A55 1.88613 0.00000 0.00000 -0.00001 -0.00001 1.88612 A56 1.89746 0.00000 0.00000 -0.00002 -0.00002 1.89745 A57 2.03079 0.00000 0.00000 0.00000 0.00000 2.03079 D1 -0.61894 0.00000 0.00000 0.00038 0.00038 -0.61856 D2 2.95086 0.00000 0.00000 -0.00004 -0.00004 2.95082 D3 1.13640 0.00000 0.00000 -0.00006 -0.00006 1.13634 D4 1.23865 0.00000 0.00000 -0.00001 -0.00001 1.23864 D5 2.71424 0.00000 0.00000 0.00025 0.00025 2.71449 D6 0.00085 0.00000 0.00000 -0.00017 -0.00017 0.00068 D7 -1.81361 0.00000 0.00000 -0.00019 -0.00019 -1.81380 D8 -1.71135 0.00000 0.00000 -0.00014 -0.00014 -1.71150 D9 0.00031 0.00000 0.00000 -0.00009 -0.00009 0.00023 D10 -2.95130 0.00000 0.00000 -0.00018 -0.00018 -2.95147 D11 2.95179 0.00000 0.00000 0.00004 0.00004 2.95184 D12 0.00018 0.00000 0.00000 -0.00005 -0.00005 0.00014 D13 2.76390 0.00000 0.00000 -0.00075 -0.00075 2.76315 D14 -1.51473 0.00000 0.00000 -0.00078 -0.00078 -1.51551 D15 0.58915 0.00000 0.00000 -0.00066 -0.00066 0.58849 D16 -0.78699 0.00000 0.00000 -0.00035 -0.00035 -0.78734 D17 1.21756 0.00000 0.00000 -0.00038 -0.00038 1.21719 D18 -2.96175 0.00000 0.00000 -0.00026 -0.00026 -2.96200 D19 0.98587 0.00000 0.00000 -0.00033 -0.00033 0.98555 D20 2.99043 0.00000 0.00000 -0.00036 -0.00036 2.99007 D21 -1.18888 0.00000 0.00000 -0.00023 -0.00023 -1.18911 D22 0.54466 0.00000 0.00000 -0.00031 -0.00031 0.54435 D23 2.54922 0.00000 0.00000 -0.00034 -0.00034 2.54888 D24 -1.63009 0.00000 0.00000 -0.00022 -0.00022 -1.63031 D25 -0.99916 0.00000 0.00000 -0.00015 -0.00015 -0.99931 D26 1.00674 0.00000 0.00000 -0.00018 -0.00018 1.00657 D27 1.11692 0.00000 0.00000 -0.00010 -0.00010 1.11682 D28 3.12282 0.00000 0.00000 -0.00012 -0.00012 3.12270 D29 -3.12878 0.00000 0.00000 -0.00014 -0.00014 -3.12891 D30 -1.12288 0.00000 0.00000 -0.00016 -0.00016 -1.12304 D31 0.61819 0.00000 0.00000 0.00005 0.00005 0.61824 D32 -2.71486 0.00000 0.00000 0.00014 0.00014 -2.71472 D33 -2.95013 0.00000 0.00000 -0.00025 -0.00025 -2.95039 D34 0.00000 0.00000 0.00000 -0.00016 -0.00016 -0.00016 D35 -1.13601 0.00000 0.00000 -0.00014 -0.00014 -1.13615 D36 1.81412 0.00000 0.00000 -0.00004 -0.00004 1.81408 D37 -1.23836 0.00000 0.00000 -0.00007 -0.00007 -1.23843 D38 1.71177 0.00000 0.00000 0.00003 0.00003 1.71180 D39 -0.58808 0.00000 0.00000 -0.00034 -0.00034 -0.58841 D40 -2.76283 0.00000 0.00000 -0.00030 -0.00030 -2.76313 D41 1.51585 0.00000 0.00000 -0.00030 -0.00030 1.51555 D42 2.96139 0.00000 0.00000 -0.00005 -0.00005 2.96134 D43 0.78664 0.00000 0.00000 -0.00001 -0.00001 0.78663 D44 -1.21786 0.00000 0.00000 -0.00001 -0.00001 -1.21788 D45 1.18875 0.00000 0.00000 -0.00017 -0.00017 1.18858 D46 -0.98600 0.00000 0.00000 -0.00014 -0.00014 -0.98613 D47 -2.99050 0.00000 0.00000 -0.00014 -0.00014 -2.99064 D48 1.62989 0.00000 0.00000 -0.00018 -0.00018 1.62971 D49 -0.54486 0.00000 0.00000 -0.00015 -0.00015 -0.54501 D50 -2.54937 0.00000 0.00000 -0.00015 -0.00015 -2.54952 D51 0.99947 0.00000 0.00000 -0.00013 -0.00013 0.99934 D52 -1.00640 0.00000 0.00000 -0.00009 -0.00009 -1.00649 D53 -1.11663 0.00000 0.00000 -0.00012 -0.00012 -1.11675 D54 -3.12250 0.00000 0.00000 -0.00008 -0.00008 -3.12258 D55 3.12910 0.00000 0.00000 -0.00013 -0.00013 3.12896 D56 1.12323 0.00000 0.00000 -0.00009 -0.00009 1.12313 D57 2.44018 0.00000 0.00000 0.00006 0.00006 2.44025 D58 0.28367 0.00000 0.00000 0.00005 0.00005 0.28372 D59 -1.75768 0.00000 0.00000 0.00010 0.00010 -1.75757 D60 -0.00060 0.00000 0.00000 0.00061 0.00061 0.00000 D61 2.18057 0.00000 0.00000 0.00060 0.00060 2.18116 D62 -2.08885 0.00000 0.00000 0.00059 0.00059 -2.08826 D63 -2.18180 0.00000 0.00000 0.00070 0.00070 -2.18110 D64 -0.00063 0.00000 0.00000 0.00069 0.00069 0.00006 D65 2.01314 0.00000 0.00000 0.00068 0.00068 2.01382 D66 2.08758 0.00000 0.00000 0.00073 0.00073 2.08831 D67 -2.01444 0.00000 0.00000 0.00072 0.00072 -2.01372 D68 -0.00067 0.00000 0.00000 0.00072 0.00072 0.00005 D69 0.55591 0.00000 0.00000 0.00010 0.00010 0.55600 D70 -1.64220 0.00000 0.00000 0.00010 0.00010 -1.64210 D71 2.58529 0.00000 0.00000 0.00009 0.00009 2.58537 D72 -0.39429 0.00000 0.00000 -0.00008 -0.00008 -0.39437 D73 0.44087 0.00000 0.00000 -0.00046 -0.00046 0.44041 D74 1.22311 0.00000 0.00000 0.00062 0.00062 1.22373 D75 -2.51382 0.00000 0.00000 0.00017 0.00017 -2.51365 D76 -0.00020 0.00000 0.00000 0.00018 0.00018 -0.00002 D77 1.80839 0.00000 0.00000 -0.00025 -0.00025 1.80813 D78 -1.92039 0.00000 0.00000 0.00028 0.00028 -1.92011 D79 -1.80696 0.00000 0.00000 -0.00031 -0.00031 -1.80727 D80 0.00162 0.00000 0.00000 -0.00074 -0.00074 0.00088 D81 2.55603 0.00000 0.00000 -0.00021 -0.00021 2.55582 D82 1.91972 0.00000 0.00000 0.00012 0.00012 1.91984 D83 -2.55488 0.00000 0.00000 -0.00031 -0.00031 -2.55519 D84 -0.00047 0.00000 0.00000 0.00022 0.00022 -0.00025 D85 1.89205 0.00000 0.00000 -0.00012 -0.00012 1.89193 D86 -2.77882 0.00000 0.00000 0.00019 0.00019 -2.77864 D87 -0.09610 0.00000 0.00000 -0.00021 -0.00021 -0.09630 D88 -1.89185 0.00000 0.00000 0.00001 0.00001 -1.89184 D89 0.09685 0.00000 0.00000 -0.00015 -0.00015 0.09670 D90 2.77781 0.00000 0.00000 0.00029 0.00029 2.77809 D91 0.15247 0.00000 0.00000 0.00011 0.00011 0.15258 D92 2.17534 0.00000 0.00000 0.00009 0.00009 2.17544 D93 -1.88918 0.00000 0.00000 0.00012 0.00012 -1.88906 D94 -0.15275 0.00000 0.00000 0.00002 0.00002 -0.15273 D95 -2.17561 0.00000 0.00000 0.00003 0.00003 -2.17558 D96 1.88882 0.00000 0.00000 0.00005 0.00005 1.88887 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001131 0.001800 YES RMS Displacement 0.000211 0.001200 YES Predicted change in Energy=-1.597358D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3884 -DE/DX = 0.0 ! ! R2 R(1,4) 1.408 -DE/DX = 0.0 ! ! R3 R(1,5) 1.086 -DE/DX = 0.0 ! ! R4 R(2,7) 1.5101 -DE/DX = 0.0 ! ! R5 R(2,14) 1.0892 -DE/DX = 0.0 ! ! R6 R(2,17) 2.1411 -DE/DX = 0.0 ! ! R7 R(2,18) 2.3592 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3883 -DE/DX = 0.0 ! ! R9 R(3,10) 1.5101 -DE/DX = 0.0 ! ! R10 R(3,13) 1.0892 -DE/DX = 0.0 ! ! R11 R(3,15) 2.1429 -DE/DX = 0.0 ! ! R12 R(3,16) 2.3597 -DE/DX = 0.0 ! ! R13 R(4,6) 1.086 -DE/DX = 0.0 ! ! R14 R(7,8) 1.1057 -DE/DX = 0.0 ! ! R15 R(7,9) 1.1113 -DE/DX = 0.0 ! ! R16 R(7,10) 1.5426 -DE/DX = 0.0 ! ! R17 R(10,11) 1.1057 -DE/DX = 0.0 ! ! R18 R(10,12) 1.1113 -DE/DX = 0.0 ! ! R19 R(11,16) 2.3292 -DE/DX = 0.0 ! ! R20 R(15,16) 1.0732 -DE/DX = 0.0 ! ! R21 R(15,17) 1.3993 -DE/DX = 0.0 ! ! R22 R(15,19) 1.4114 -DE/DX = 0.0 ! ! R23 R(17,18) 1.0733 -DE/DX = 0.0 ! ! R24 R(17,20) 1.4115 -DE/DX = 0.0 ! ! R25 R(19,21) 1.4531 -DE/DX = 0.0 ! ! R26 R(20,21) 1.453 -DE/DX = 0.0 ! ! R27 R(21,22) 1.0972 -DE/DX = 0.0 ! ! R28 R(21,23) 1.0979 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.0385 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.8902 -DE/DX = 0.0 ! ! A3 A(4,1,5) 120.1487 -DE/DX = 0.0 ! ! A4 A(1,2,7) 119.9938 -DE/DX = 0.0 ! ! A5 A(1,2,14) 120.1196 -DE/DX = 0.0 ! ! A6 A(1,2,17) 97.5603 -DE/DX = 0.0 ! ! A7 A(1,2,18) 124.055 -DE/DX = 0.0 ! ! A8 A(7,2,14) 115.5086 -DE/DX = 0.0 ! ! A9 A(7,2,17) 95.2652 -DE/DX = 0.0 ! ! A10 A(7,2,18) 85.586 -DE/DX = 0.0 ! ! A11 A(14,2,17) 98.0971 -DE/DX = 0.0 ! ! A12 A(14,2,18) 79.63 -DE/DX = 0.0 ! ! A13 A(4,3,10) 120.0107 -DE/DX = 0.0 ! ! A14 A(4,3,13) 120.1293 -DE/DX = 0.0 ! ! A15 A(4,3,15) 97.5176 -DE/DX = 0.0 ! ! A16 A(4,3,16) 124.0014 -DE/DX = 0.0 ! ! A17 A(10,3,13) 115.5132 -DE/DX = 0.0 ! ! A18 A(10,3,15) 95.2289 -DE/DX = 0.0 ! ! A19 A(10,3,16) 85.5643 -DE/DX = 0.0 ! ! A20 A(13,3,15) 98.1012 -DE/DX = 0.0 ! ! A21 A(13,3,16) 79.6332 -DE/DX = 0.0 ! ! A22 A(1,4,3) 118.0449 -DE/DX = 0.0 ! ! A23 A(1,4,6) 120.1441 -DE/DX = 0.0 ! ! A24 A(3,4,6) 120.8897 -DE/DX = 0.0 ! ! A25 A(2,7,8) 111.0962 -DE/DX = 0.0 ! ! A26 A(2,7,9) 107.641 -DE/DX = 0.0 ! ! A27 A(2,7,10) 112.8069 -DE/DX = 0.0 ! ! A28 A(8,7,9) 105.3432 -DE/DX = 0.0 ! ! A29 A(8,7,10) 110.4197 -DE/DX = 0.0 ! ! A30 A(9,7,10) 109.2054 -DE/DX = 0.0 ! ! A31 A(3,10,7) 112.809 -DE/DX = 0.0 ! ! A32 A(3,10,11) 111.094 -DE/DX = 0.0 ! ! A33 A(3,10,12) 107.6429 -DE/DX = 0.0 ! ! A34 A(7,10,11) 110.4198 -DE/DX = 0.0 ! ! A35 A(7,10,12) 109.2058 -DE/DX = 0.0 ! ! A36 A(11,10,12) 105.3408 -DE/DX = 0.0 ! ! A37 A(10,11,16) 97.2425 -DE/DX = 0.0 ! ! A38 A(3,15,17) 107.8471 -DE/DX = 0.0 ! ! A39 A(3,15,19) 101.9206 -DE/DX = 0.0 ! ! A40 A(16,15,17) 131.7716 -DE/DX = 0.0 ! ! A41 A(16,15,19) 111.5774 -DE/DX = 0.0 ! ! A42 A(17,15,19) 109.2226 -DE/DX = 0.0 ! ! A43 A(3,16,11) 55.1039 -DE/DX = 0.0 ! ! A44 A(11,16,15) 101.9407 -DE/DX = 0.0 ! ! A45 A(2,17,15) 107.8766 -DE/DX = 0.0 ! ! A46 A(2,17,20) 101.926 -DE/DX = 0.0 ! ! A47 A(15,17,18) 131.7386 -DE/DX = 0.0 ! ! A48 A(15,17,20) 109.2118 -DE/DX = 0.0 ! ! A49 A(18,17,20) 111.5641 -DE/DX = 0.0 ! ! A50 A(15,19,21) 107.1307 -DE/DX = 0.0 ! ! A51 A(17,20,21) 107.1301 -DE/DX = 0.0 ! ! A52 A(19,21,20) 106.4973 -DE/DX = 0.0 ! ! A53 A(19,21,22) 108.0665 -DE/DX = 0.0 ! ! A54 A(19,21,23) 108.7099 -DE/DX = 0.0 ! ! A55 A(20,21,22) 108.0674 -DE/DX = 0.0 ! ! A56 A(20,21,23) 108.7167 -DE/DX = 0.0 ! ! A57 A(22,21,23) 116.3555 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -35.4626 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) 169.0717 -DE/DX = 0.0 ! ! D3 D(4,1,2,17) 65.1106 -DE/DX = 0.0 ! ! D4 D(4,1,2,18) 70.9696 -DE/DX = 0.0 ! ! D5 D(5,1,2,7) 155.5145 -DE/DX = 0.0 ! ! D6 D(5,1,2,14) 0.0488 -DE/DX = 0.0 ! ! D7 D(5,1,2,17) -103.9122 -DE/DX = 0.0 ! ! D8 D(5,1,2,18) -98.0533 -DE/DX = 0.0 ! ! D9 D(2,1,4,3) 0.018 -DE/DX = 0.0 ! ! D10 D(2,1,4,6) -169.0968 -DE/DX = 0.0 ! ! D11 D(5,1,4,3) 169.1254 -DE/DX = 0.0 ! ! D12 D(5,1,4,6) 0.0105 -DE/DX = 0.0 ! ! D13 D(1,2,7,8) 158.3597 -DE/DX = 0.0 ! ! D14 D(1,2,7,9) -86.7876 -DE/DX = 0.0 ! ! D15 D(1,2,7,10) 33.7556 -DE/DX = 0.0 ! ! D16 D(14,2,7,8) -45.0914 -DE/DX = 0.0 ! ! D17 D(14,2,7,9) 69.7613 -DE/DX = 0.0 ! ! D18 D(14,2,7,10) -169.6955 -DE/DX = 0.0 ! ! D19 D(17,2,7,8) 56.4863 -DE/DX = 0.0 ! ! D20 D(17,2,7,9) 171.3391 -DE/DX = 0.0 ! ! D21 D(17,2,7,10) -68.1177 -DE/DX = 0.0 ! ! D22 D(18,2,7,8) 31.2066 -DE/DX = 0.0 ! ! D23 D(18,2,7,9) 146.0594 -DE/DX = 0.0 ! ! D24 D(18,2,7,10) -93.3974 -DE/DX = 0.0 ! ! D25 D(1,2,17,15) -57.2476 -DE/DX = 0.0 ! ! D26 D(1,2,17,20) 57.682 -DE/DX = 0.0 ! ! D27 D(7,2,17,15) 63.9947 -DE/DX = 0.0 ! ! D28 D(7,2,17,20) 178.9244 -DE/DX = 0.0 ! ! D29 D(14,2,17,15) -179.2657 -DE/DX = 0.0 ! ! D30 D(14,2,17,20) -64.336 -DE/DX = 0.0 ! ! D31 D(10,3,4,1) 35.4199 -DE/DX = 0.0 ! ! D32 D(10,3,4,6) -155.5502 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -169.0303 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) -0.0003 -DE/DX = 0.0 ! ! D35 D(15,3,4,1) -65.0886 -DE/DX = 0.0 ! ! D36 D(15,3,4,6) 103.9414 -DE/DX = 0.0 ! ! D37 D(16,3,4,1) -70.9527 -DE/DX = 0.0 ! ! D38 D(16,3,4,6) 98.0772 -DE/DX = 0.0 ! ! D39 D(4,3,10,7) -33.6942 -DE/DX = 0.0 ! ! D40 D(4,3,10,11) -158.2982 -DE/DX = 0.0 ! ! D41 D(4,3,10,12) 86.852 -DE/DX = 0.0 ! ! D42 D(13,3,10,7) 169.6753 -DE/DX = 0.0 ! ! D43 D(13,3,10,11) 45.0714 -DE/DX = 0.0 ! ! D44 D(13,3,10,12) -69.7784 -DE/DX = 0.0 ! ! D45 D(15,3,10,7) 68.1105 -DE/DX = 0.0 ! ! D46 D(15,3,10,11) -56.4935 -DE/DX = 0.0 ! ! D47 D(15,3,10,12) -171.3432 -DE/DX = 0.0 ! ! D48 D(16,3,10,7) 93.3857 -DE/DX = 0.0 ! ! D49 D(16,3,10,11) -31.2183 -DE/DX = 0.0 ! ! D50 D(16,3,10,12) -146.0681 -DE/DX = 0.0 ! ! D51 D(4,3,15,17) 57.2657 -DE/DX = 0.0 ! ! D52 D(4,3,15,19) -57.6623 -DE/DX = 0.0 ! ! D53 D(10,3,15,17) -63.9783 -DE/DX = 0.0 ! ! D54 D(10,3,15,19) -178.9063 -DE/DX = 0.0 ! ! D55 D(13,3,15,17) 179.2841 -DE/DX = 0.0 ! ! D56 D(13,3,15,19) 64.3562 -DE/DX = 0.0 ! ! D57 D(4,3,16,11) 139.8123 -DE/DX = 0.0 ! ! D58 D(10,3,16,11) 16.2529 -DE/DX = 0.0 ! ! D59 D(13,3,16,11) -100.7074 -DE/DX = 0.0 ! ! D60 D(2,7,10,3) -0.0345 -DE/DX = 0.0 ! ! D61 D(2,7,10,11) 124.9372 -DE/DX = 0.0 ! ! D62 D(2,7,10,12) -119.6825 -DE/DX = 0.0 ! ! D63 D(8,7,10,3) -125.0077 -DE/DX = 0.0 ! ! D64 D(8,7,10,11) -0.0359 -DE/DX = 0.0 ! ! D65 D(8,7,10,12) 115.3443 -DE/DX = 0.0 ! ! D66 D(9,7,10,3) 119.6095 -DE/DX = 0.0 ! ! D67 D(9,7,10,11) -115.4188 -DE/DX = 0.0 ! ! D68 D(9,7,10,12) -0.0385 -DE/DX = 0.0 ! ! D69 D(3,10,11,16) 31.8511 -DE/DX = 0.0 ! ! D70 D(7,10,11,16) -94.0913 -DE/DX = 0.0 ! ! D71 D(12,10,11,16) 148.1259 -DE/DX = 0.0 ! ! D72 D(10,11,16,3) -22.5913 -DE/DX = 0.0 ! ! D73 D(10,11,16,15) 25.26 -DE/DX = 0.0 ! ! D74 D(17,15,16,11) 70.079 -DE/DX = 0.0 ! ! D75 D(19,15,16,11) -144.0312 -DE/DX = 0.0 ! ! D76 D(3,15,17,2) -0.0113 -DE/DX = 0.0 ! ! D77 D(3,15,17,18) 103.6129 -DE/DX = 0.0 ! ! D78 D(3,15,17,20) -110.0304 -DE/DX = 0.0 ! ! D79 D(16,15,17,2) -103.5314 -DE/DX = 0.0 ! ! D80 D(16,15,17,18) 0.0928 -DE/DX = 0.0 ! ! D81 D(16,15,17,20) 146.4496 -DE/DX = 0.0 ! ! D82 D(19,15,17,2) 109.9921 -DE/DX = 0.0 ! ! D83 D(19,15,17,18) -146.3837 -DE/DX = 0.0 ! ! D84 D(19,15,17,20) -0.0269 -DE/DX = 0.0 ! ! D85 D(3,15,19,21) 108.4062 -DE/DX = 0.0 ! ! D86 D(16,15,19,21) -159.2149 -DE/DX = 0.0 ! ! D87 D(17,15,19,21) -5.5061 -DE/DX = 0.0 ! ! D88 D(2,17,20,21) -108.3949 -DE/DX = 0.0 ! ! D89 D(15,17,20,21) 5.549 -DE/DX = 0.0 ! ! D90 D(18,17,20,21) 159.1566 -DE/DX = 0.0 ! ! D91 D(15,19,21,20) 8.7358 -DE/DX = 0.0 ! ! D92 D(15,19,21,22) 124.6379 -DE/DX = 0.0 ! ! D93 D(15,19,21,23) -108.2418 -DE/DX = 0.0 ! ! D94 D(17,20,21,19) -8.7516 -DE/DX = 0.0 ! ! D95 D(17,20,21,22) -124.6532 -DE/DX = 0.0 ! ! D96 D(17,20,21,23) 108.2213 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.592186 0.703235 1.454029 2 6 0 0.987076 1.356470 0.294289 3 6 0 0.988735 -1.356859 0.293637 4 6 0 0.592886 -0.704736 1.453542 5 1 0 0.126529 1.248161 2.269885 6 1 0 0.127592 -1.250625 2.268990 7 6 0 2.082014 0.771933 -0.565904 8 1 0 2.024427 1.158155 -1.600333 9 1 0 3.053480 1.137698 -0.169120 10 6 0 2.082625 -0.770635 -0.566619 11 1 0 2.024694 -1.155949 -1.601380 12 1 0 3.054648 -1.136009 -0.170828 13 1 0 0.835004 -2.430188 0.190244 14 1 0 0.832815 2.429874 0.192012 15 6 0 -0.619561 -0.699251 -0.960512 16 1 0 -0.288526 -1.413770 -1.689640 17 6 0 -0.619455 0.700086 -0.959689 18 1 0 -0.289299 1.415001 -1.688937 19 8 0 -1.749263 -1.164261 -0.253747 20 8 0 -1.749627 1.164241 -0.252778 21 6 0 -2.406825 -0.000304 0.315736 22 1 0 -3.450852 -0.000327 -0.021534 23 1 0 -2.245451 -0.000797 1.401669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388399 0.000000 3 C 2.397446 2.713330 0.000000 4 C 1.407971 2.397462 1.388287 0.000000 5 H 1.086003 2.157604 3.381580 2.167420 0.000000 6 H 2.167389 3.381583 2.157515 1.086024 2.498786 7 C 2.510864 1.510135 2.542799 2.911394 3.477416 8 H 3.404027 2.169106 3.314374 3.853029 4.311463 9 H 2.980158 2.128999 3.271105 3.475934 3.811560 10 C 2.911481 2.542827 1.510064 2.510920 3.993446 11 H 3.852813 3.313980 2.169024 3.403853 4.936544 12 H 3.476592 3.271642 2.128966 2.980745 4.496134 13 H 3.387396 3.791139 1.089201 2.152145 4.284518 14 H 2.152179 1.089243 3.791303 3.387448 2.492558 15 C 3.043897 2.895134 2.142885 2.701429 3.845066 16 H 3.891017 3.638318 2.359666 3.340540 4.789153 17 C 2.700763 2.141084 2.896225 3.044171 3.359617 18 H 3.340937 2.359182 3.639667 3.891877 3.984096 19 O 3.447669 3.760582 2.798814 2.934564 3.963217 20 O 2.934247 2.797459 3.762066 3.448474 3.144970 21 C 3.284013 3.655114 3.656577 3.284676 3.434421 22 H 4.361014 4.651435 4.652897 4.361636 4.427977 23 H 2.924138 3.676642 3.677852 2.924787 2.817798 6 7 8 9 10 6 H 0.000000 7 C 3.993386 0.000000 8 H 4.936787 1.105680 0.000000 9 H 4.495474 1.111290 1.762878 0.000000 10 C 3.477531 1.542569 2.189106 2.177683 0.000000 11 H 4.311347 2.189115 2.314105 2.893196 1.105690 12 H 3.812283 2.177692 2.892754 2.273708 1.111295 13 H 2.492586 3.518576 4.182954 4.216703 2.209867 14 H 4.284536 2.209910 2.499942 2.594511 3.518637 15 C 3.360347 3.101388 3.293934 4.182333 2.731676 16 H 3.983782 3.414607 3.460134 4.471126 2.701324 17 C 3.845480 2.730964 2.758689 3.782453 3.101412 18 H 4.790046 2.701456 2.329625 3.682514 3.415059 19 O 3.145511 4.304065 4.631161 5.326586 3.864738 20 O 3.964194 3.864380 4.007422 4.803909 4.304462 21 C 3.435371 4.639323 4.964811 5.598666 4.639733 22 H 4.428883 5.612962 5.814927 6.604788 5.613365 23 H 2.818802 4.816162 5.346686 5.642891 4.816539 11 12 13 14 15 11 H 0.000000 12 H 1.762862 0.000000 13 H 2.499792 2.594627 0.000000 14 H 4.182697 4.217073 4.860063 0.000000 15 C 2.758870 3.783407 2.536956 3.637187 0.000000 16 H 2.329215 3.682492 2.414413 4.423981 1.073195 17 C 3.293653 4.182412 3.638188 2.535285 1.399337 18 H 3.460060 4.471497 4.425026 2.413933 2.260473 19 O 4.007360 4.804710 2.911725 4.447879 1.411375 20 O 4.631145 5.327187 4.449326 2.910098 2.291405 21 C 4.964797 5.599487 4.053337 4.051708 2.304702 22 H 5.814893 6.605573 4.931293 4.929633 3.063721 23 H 5.346664 5.643801 4.105934 4.104528 2.951484 16 17 18 19 20 16 H 0.000000 17 C 2.260692 0.000000 18 H 2.828771 1.073270 0.000000 19 O 2.063443 2.291421 3.293001 0.000000 20 O 3.293254 1.411543 2.063490 2.328501 0.000000 21 C 3.241390 2.304766 3.241252 1.453098 1.453025 22 H 3.844568 3.063907 3.844321 2.074625 2.074574 23 H 3.922019 2.951459 3.922098 2.083327 2.083350 21 22 23 21 C 0.000000 22 H 1.097153 0.000000 23 H 1.097858 1.865074 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 0.600067 0.703038 1.452891 2 6 0 0.989613 1.356499 0.291472 3 6 0 0.991503 -1.356830 0.290364 4 6 0 0.600886 -0.704933 1.452168 5 1 0 0.138084 1.247789 2.270951 6 1 0 0.139358 -1.250997 2.269637 7 6 0 2.080672 0.772198 -0.573797 8 1 0 2.018340 1.158586 -1.607889 9 1 0 3.053903 1.137982 -0.181382 10 6 0 2.081412 -0.770370 -0.574770 11 1 0 2.018800 -1.155518 -1.609319 12 1 0 3.055259 -1.135724 -0.183471 13 1 0 0.837395 -2.430156 0.187495 14 1 0 0.834796 2.429906 0.190076 15 6 0 -0.622547 -0.699155 -0.956337 16 1 0 -0.294775 -1.413524 -1.687083 17 6 0 -0.622557 0.700182 -0.955282 18 1 0 -0.295789 1.415246 -1.685908 19 8 0 -1.748978 -1.164379 -0.244509 20 8 0 -1.749537 1.164122 -0.243153 21 6 0 -2.404038 -0.000574 0.328156 22 1 0 -3.449591 -0.000631 -0.004355 23 1 0 -2.237719 -0.001232 1.413342 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533719 1.0814047 0.9942662 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16556 -1.08677 -1.05742 -0.96427 -0.95368 Alpha occ. eigenvalues -- -0.94493 -0.86781 -0.80107 -0.78771 -0.76550 Alpha occ. eigenvalues -- -0.65827 -0.63424 -0.62155 -0.60249 -0.58367 Alpha occ. eigenvalues -- -0.56780 -0.55264 -0.52880 -0.50294 -0.49928 Alpha occ. eigenvalues -- -0.49385 -0.48621 -0.46379 -0.46173 -0.44394 Alpha occ. eigenvalues -- -0.42939 -0.42391 -0.38879 -0.30845 -0.29896 Alpha virt. eigenvalues -- 0.01633 0.01788 0.06114 0.08346 0.08934 Alpha virt. eigenvalues -- 0.11346 0.14396 0.14881 0.16243 0.16811 Alpha virt. eigenvalues -- 0.17374 0.18489 0.18558 0.18863 0.19229 Alpha virt. eigenvalues -- 0.19976 0.20750 0.20836 0.21216 0.21798 Alpha virt. eigenvalues -- 0.21914 0.22708 0.23003 0.23603 0.23953 Alpha virt. eigenvalues -- 0.24107 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16556 -1.08677 -1.05742 -0.96427 -0.95368 1 1 C 1S 0.07833 0.31890 0.02244 0.34683 -0.26154 2 1PX -0.00692 0.04183 -0.00280 -0.00622 0.03264 3 1PY -0.01516 -0.05619 0.01640 -0.08264 0.06014 4 1PZ -0.03271 -0.10656 -0.01273 0.00635 -0.00092 5 2 C 1S 0.07852 0.34282 0.04729 0.07130 -0.02386 6 1PX -0.01943 0.03432 -0.01573 -0.03905 0.12763 7 1PY -0.02807 -0.10652 0.00224 -0.03791 0.01330 8 1PZ -0.00060 0.01490 -0.00398 0.14880 -0.11345 9 3 C 1S 0.07842 0.34273 -0.04749 0.07257 -0.02232 10 1PX -0.01940 0.03417 0.01563 -0.03915 0.12768 11 1PY 0.02804 0.10657 0.00215 0.03769 -0.01310 12 1PZ -0.00056 0.01501 0.00396 0.14886 -0.11353 13 4 C 1S 0.07830 0.31890 -0.02267 0.34746 -0.26086 14 1PX -0.00693 0.04178 0.00273 -0.00623 0.03281 15 1PY 0.01521 0.05635 0.01633 0.08218 -0.06059 16 1PZ -0.03267 -0.10647 0.01281 0.00617 -0.00131 17 5 H 1S 0.02534 0.09111 0.01096 0.14457 -0.11138 18 6 H 1S 0.02533 0.09111 -0.01102 0.14485 -0.11109 19 7 C 1S 0.05197 0.35856 0.01620 -0.16234 0.36104 20 1PX -0.01963 -0.06175 -0.00806 -0.01077 0.05281 21 1PY -0.00819 -0.05606 0.01028 0.02719 -0.06909 22 1PZ 0.00952 0.05332 0.00310 0.05521 -0.03095 23 8 H 1S 0.02106 0.13601 0.00910 -0.09987 0.16245 24 9 H 1S 0.01688 0.13863 0.00621 -0.06365 0.16918 25 10 C 1S 0.05195 0.35851 -0.01653 -0.16175 0.36189 26 1PX -0.01962 -0.06177 0.00807 -0.01093 0.05251 27 1PY 0.00817 0.05596 0.01023 -0.02762 0.06867 28 1PZ 0.00953 0.05339 -0.00313 0.05530 -0.03070 29 11 H 1S 0.02105 0.13599 -0.00923 -0.09959 0.16284 30 12 H 1S 0.01688 0.13859 -0.00635 -0.06340 0.16959 31 13 H 1S 0.02761 0.10990 -0.02651 0.00929 -0.00895 32 14 H 1S 0.02766 0.10996 0.02647 0.00870 -0.00969 33 15 C 1S 0.29778 0.08215 -0.15943 -0.34018 -0.26004 34 1PX -0.13713 0.09797 0.12172 -0.00280 0.00106 35 1PY 0.07164 0.01751 0.11279 -0.07189 -0.05848 36 1PZ 0.09584 -0.00361 -0.07633 0.05875 0.00773 37 16 H 1S 0.07466 0.05558 -0.06662 -0.15758 -0.09769 38 17 C 1S 0.29769 0.08241 0.15949 -0.34038 -0.26031 39 1PX -0.13703 0.09792 -0.12184 -0.00288 0.00093 40 1PY -0.07185 -0.01733 0.11255 0.07166 0.05828 41 1PZ 0.09564 -0.00352 0.07643 0.05889 0.00780 42 18 H 1S 0.07465 0.05565 0.06660 -0.15779 -0.09794 43 19 O 1S 0.46995 -0.14679 -0.62329 0.04735 0.07236 44 1PX 0.06621 0.03274 -0.06258 -0.16032 -0.15745 45 1PY 0.21027 -0.05237 -0.08792 0.04651 0.05125 46 1PZ -0.02406 -0.00931 0.02666 0.13818 0.10530 47 20 O 1S 0.46964 -0.14629 0.62356 0.04746 0.07263 48 1PX 0.06626 0.03281 0.06255 -0.16041 -0.15761 49 1PY -0.21017 0.05233 -0.08808 -0.04679 -0.05153 50 1PZ -0.02423 -0.00929 -0.02664 0.13815 0.10530 51 21 C 1S 0.32743 -0.12254 0.00025 0.32600 0.30476 52 1PX 0.15188 -0.02442 0.00000 -0.02604 -0.03259 53 1PY 0.00006 0.00006 0.24857 0.00003 0.00010 54 1PZ -0.11809 0.03798 0.00010 0.03215 0.00048 55 22 H 1S 0.09841 -0.04772 0.00009 0.15060 0.14900 56 23 H 1S 0.10655 -0.03310 0.00008 0.16319 0.12527 6 7 8 9 10 O O O O O Eigenvalues -- -0.94493 -0.86781 -0.80107 -0.78771 -0.76550 1 1 C 1S 0.22643 -0.04028 0.13069 -0.27366 -0.19910 2 1PX 0.03152 -0.01986 0.01655 0.02385 0.07285 3 1PY 0.16131 0.00334 0.08795 -0.18285 0.22238 4 1PZ -0.09477 -0.00556 -0.01009 0.01480 -0.21593 5 2 C 1S 0.45042 -0.01741 0.08641 -0.05599 0.36697 6 1PX 0.02362 -0.03112 0.02998 0.18350 -0.01676 7 1PY 0.01795 -0.00428 -0.00703 0.00353 0.13522 8 1PZ 0.01946 -0.02977 0.10400 -0.23220 -0.02715 9 3 C 1S -0.45035 -0.01721 -0.08713 0.05570 0.36690 10 1PX -0.02329 -0.03105 -0.02981 -0.18345 -0.01684 11 1PY 0.01793 0.00421 -0.00661 0.00319 -0.13521 12 1PZ -0.01943 -0.02966 -0.10384 0.23230 -0.02733 13 4 C 1S -0.22650 -0.04014 -0.13025 0.27371 -0.19909 14 1PX -0.03167 -0.01982 -0.01674 -0.02361 0.07310 15 1PY 0.16118 -0.00346 0.08836 -0.18278 -0.22209 16 1PZ 0.09495 -0.00560 0.01051 -0.01485 -0.21616 17 5 H 1S 0.10202 -0.01399 0.07706 -0.17633 -0.13886 18 6 H 1S -0.10204 -0.01392 -0.07681 0.17637 -0.13886 19 7 C 1S 0.24972 -0.05809 0.01016 0.35341 -0.14461 20 1PX -0.06399 -0.03203 0.00631 0.02913 -0.16671 21 1PY 0.14702 0.00946 0.00640 0.19061 0.15105 22 1PZ 0.05256 -0.01773 0.03324 -0.03590 0.11413 23 8 H 1S 0.11806 -0.01051 -0.01801 0.21525 -0.09223 24 9 H 1S 0.11742 -0.04291 0.01551 0.19984 -0.09830 25 10 C 1S -0.24905 -0.05794 -0.00990 -0.35325 -0.14481 26 1PX 0.06394 -0.03202 -0.00607 -0.02917 -0.16656 27 1PY 0.14727 -0.00956 0.00670 0.19067 -0.15124 28 1PZ -0.05238 -0.01770 -0.03338 0.03605 0.11397 29 11 H 1S -0.11782 -0.01042 0.01816 -0.21515 -0.09228 30 12 H 1S -0.11708 -0.04282 -0.01534 -0.19976 -0.09846 31 13 H 1S -0.21565 -0.00739 -0.02333 0.02643 0.25166 32 14 H 1S 0.21565 -0.00752 0.02280 -0.02663 0.25165 33 15 C 1S -0.08408 0.24789 0.34485 0.06163 -0.04183 34 1PX -0.05066 0.12911 -0.02461 -0.01349 0.06113 35 1PY 0.05934 0.21374 -0.23455 -0.04142 -0.08104 36 1PZ -0.00315 -0.09944 -0.04255 0.01738 0.03650 37 16 H 1S -0.07523 0.10065 0.25996 0.02603 0.01431 38 17 C 1S 0.08241 0.24794 -0.34467 -0.06155 -0.04245 39 1PX 0.05084 0.12912 0.02475 0.01349 0.06131 40 1PY 0.05974 -0.21353 -0.23470 -0.04145 0.08057 41 1PZ 0.00349 -0.09975 0.04223 -0.01760 0.03675 42 18 H 1S 0.07449 0.10069 -0.25987 -0.02595 0.01377 43 19 O 1S 0.09236 -0.36993 -0.11809 -0.03474 0.03682 44 1PX -0.05420 -0.09863 0.30260 0.08113 -0.01403 45 1PY 0.02210 0.16914 -0.06419 -0.01483 -0.03700 46 1PZ 0.02433 0.08012 -0.23245 -0.04219 0.03644 47 20 O 1S -0.09221 -0.37015 0.11782 0.03475 0.03698 48 1PX 0.05322 -0.09849 -0.30256 -0.08121 -0.01470 49 1PY 0.02185 -0.16922 -0.06467 -0.01495 0.03680 50 1PZ -0.02349 0.07983 0.23229 0.04208 0.03705 51 21 C 1S 0.00101 0.44579 0.00008 0.00002 0.03930 52 1PX -0.00010 -0.09704 -0.00010 -0.00005 -0.02292 53 1PY -0.06682 -0.00018 0.28200 0.06815 0.00031 54 1PZ 0.00006 0.08246 0.00019 -0.00001 0.01777 55 22 H 1S 0.00049 0.23734 0.00005 0.00004 0.02862 56 23 H 1S 0.00049 0.23521 0.00005 -0.00003 0.01924 11 12 13 14 15 O O O O O Eigenvalues -- -0.65827 -0.63424 -0.62155 -0.60249 -0.58367 1 1 C 1S -0.05634 -0.00359 -0.03844 -0.21855 -0.01562 2 1PX 0.08936 -0.15549 0.01935 0.04435 0.08012 3 1PY -0.03094 0.11658 -0.17277 -0.12264 0.05496 4 1PZ -0.16902 0.13715 -0.17125 -0.14084 -0.04035 5 2 C 1S 0.01955 0.00394 -0.05510 0.21931 -0.01722 6 1PX 0.04730 -0.08976 -0.03966 -0.04706 0.05505 7 1PY -0.14478 0.18798 -0.24640 0.16960 -0.00400 8 1PZ 0.05186 -0.04191 -0.07143 -0.13962 0.12703 9 3 C 1S 0.01969 0.00388 -0.05553 -0.21921 -0.01732 10 1PX 0.04713 -0.08951 -0.03976 0.04689 0.05529 11 1PY 0.14462 -0.18805 0.24676 0.16928 0.00440 12 1PZ 0.05189 -0.04196 -0.07076 0.13979 0.12717 13 4 C 1S -0.05644 -0.00340 -0.03791 0.21860 -0.01537 14 1PX 0.08938 -0.15538 0.01913 -0.04429 0.08023 15 1PY 0.03127 -0.11703 0.17265 -0.12295 -0.05494 16 1PZ -0.16900 0.13710 -0.17083 0.14092 -0.04033 17 5 H 1S -0.14202 0.14859 -0.16114 -0.23322 -0.03050 18 6 H 1S -0.14211 0.14877 -0.16065 0.23339 -0.03032 19 7 C 1S 0.00597 0.01753 -0.00537 -0.17284 0.00353 20 1PX -0.00571 0.06959 -0.17215 -0.17830 0.25749 21 1PY -0.06735 0.07316 -0.13856 -0.06661 -0.01845 22 1PZ 0.14636 -0.15186 -0.00253 0.06919 0.26319 23 8 H 1S -0.11119 0.11458 -0.02572 -0.13283 -0.18414 24 9 H 1S 0.01666 0.03086 -0.13484 -0.18359 0.21545 25 10 C 1S 0.00581 0.01754 -0.00504 0.17285 0.00371 26 1PX -0.00586 0.06969 -0.17198 0.17835 0.25761 27 1PY 0.06723 -0.07290 0.13826 -0.06644 0.01832 28 1PZ 0.14648 -0.15194 -0.00244 -0.06960 0.26319 29 11 H 1S -0.11131 0.11455 -0.02542 0.13298 -0.18414 30 12 H 1S 0.01648 0.03095 -0.13453 0.18359 0.21556 31 13 H 1S -0.09538 0.13324 -0.17565 -0.23885 -0.02371 32 14 H 1S -0.09556 0.13326 -0.17521 0.23899 -0.02326 33 15 C 1S -0.06103 -0.01202 0.03053 -0.04225 0.04328 34 1PX -0.09794 0.01026 0.16212 -0.12402 -0.17883 35 1PY 0.25549 -0.00611 -0.10670 0.03087 -0.14736 36 1PZ 0.21796 0.18944 0.04896 0.05855 0.02758 37 16 H 1S -0.25943 -0.07167 0.07378 -0.09696 0.02676 38 17 C 1S -0.06104 -0.01203 0.03063 0.04206 0.04330 39 1PX -0.09784 0.01030 0.16210 0.12391 -0.17885 40 1PY -0.25578 0.00585 0.10664 0.03075 0.14733 41 1PZ 0.21765 0.18951 0.04915 -0.05825 0.02766 42 18 H 1S -0.25943 -0.07178 0.07369 0.09657 0.02693 43 19 O 1S -0.14881 -0.06996 0.10822 0.02474 -0.07304 44 1PX 0.08778 0.24899 0.10158 0.14131 0.24229 45 1PY 0.26458 0.04483 -0.20151 -0.04006 -0.08565 46 1PZ 0.05549 0.19879 0.18907 -0.12641 -0.14528 47 20 O 1S -0.14878 -0.06998 0.10819 -0.02504 -0.07299 48 1PX 0.08786 0.24888 0.10141 -0.14167 0.24225 49 1PY -0.26454 -0.04497 0.20122 -0.04089 0.08596 50 1PZ 0.05517 0.19890 0.18930 0.12601 -0.14502 51 21 C 1S -0.09630 0.00948 0.03684 -0.00006 0.12411 52 1PX 0.26678 0.28869 0.05811 -0.00011 -0.19093 53 1PY 0.00010 -0.00006 -0.00014 0.16704 -0.00018 54 1PZ -0.09167 0.34010 0.35274 -0.00052 0.27746 55 22 H 1S -0.19930 -0.24039 -0.08240 0.00013 0.13925 56 23 H 1S -0.09469 0.25504 0.25133 -0.00047 0.23567 16 17 18 19 20 O O O O O Eigenvalues -- -0.56780 -0.55264 -0.52880 -0.50294 -0.49928 1 1 C 1S 0.09961 -0.00554 0.00221 -0.02632 0.04434 2 1PX -0.06435 0.04405 -0.01830 -0.14539 0.11448 3 1PY 0.05464 0.05101 0.29081 0.02135 -0.18221 4 1PZ 0.09890 0.07292 -0.24665 0.25032 -0.18524 5 2 C 1S -0.12096 -0.01412 -0.01832 -0.07816 -0.01451 6 1PX -0.05736 0.08510 -0.27320 -0.11121 -0.04560 7 1PY -0.06469 0.03492 -0.03135 0.41149 0.01384 8 1PZ -0.00131 0.04449 0.29774 -0.09826 0.10381 9 3 C 1S 0.12095 -0.01415 -0.01827 0.07810 -0.01509 10 1PX 0.05747 0.08525 -0.27312 0.11058 -0.04656 11 1PY -0.06449 -0.03475 0.03056 0.41155 -0.01712 12 1PZ 0.00083 0.04454 0.29787 0.09963 0.10296 13 4 C 1S -0.09958 -0.00550 0.00207 0.02661 0.04411 14 1PX 0.06424 0.04412 -0.01781 0.14642 0.11314 15 1PY 0.05519 -0.05106 -0.29051 0.02237 0.18238 16 1PZ -0.09872 0.07289 -0.24703 -0.25135 -0.18312 17 5 H 1S 0.14110 0.04153 -0.02442 0.18001 -0.18556 18 6 H 1S -0.14113 0.04156 -0.02462 -0.18101 -0.18420 19 7 C 1S 0.03416 -0.01715 -0.01053 -0.03505 -0.05837 20 1PX 0.03115 0.17929 0.21825 0.07774 0.14347 21 1PY 0.00628 0.04681 -0.24522 0.01438 0.19074 22 1PZ -0.10708 0.24154 -0.20764 -0.22408 -0.14673 23 8 H 1S 0.09833 -0.15927 0.06648 0.13877 0.12612 24 9 H 1S 0.01156 0.17563 0.02262 -0.02210 0.07010 25 10 C 1S -0.03415 -0.01703 -0.01053 0.03475 -0.05862 26 1PX -0.03149 0.17955 0.21803 -0.07718 0.14417 27 1PY 0.00609 -0.04699 0.24568 0.01352 -0.19052 28 1PZ 0.10705 0.24145 -0.20730 0.22297 -0.14885 29 11 H 1S -0.09828 -0.15927 0.06636 -0.13790 0.12723 30 12 H 1S -0.01182 0.17575 0.02275 0.02202 0.06994 31 13 H 1S 0.09694 0.00469 -0.02642 -0.28403 0.00669 32 14 H 1S -0.09702 0.00484 -0.02657 0.28395 0.00451 33 15 C 1S -0.18093 0.06138 0.02382 0.06222 -0.04933 34 1PX -0.19505 0.18863 0.07544 0.00107 -0.04460 35 1PY 0.11128 0.14520 0.07103 -0.01534 -0.28126 36 1PZ 0.22534 -0.20772 0.01174 -0.01477 -0.16324 37 16 H 1S -0.30394 0.09510 -0.01374 0.03452 0.18955 38 17 C 1S 0.18090 0.06147 0.02402 -0.06275 -0.04874 39 1PX 0.19483 0.18874 0.07555 -0.00148 -0.04477 40 1PY 0.11170 -0.14483 -0.07097 -0.01252 0.28159 41 1PZ -0.22514 -0.20819 0.01167 0.01308 -0.16303 42 18 H 1S 0.30387 0.09539 -0.01361 -0.03264 0.18993 43 19 O 1S 0.07564 0.13719 0.04718 -0.04468 -0.09125 44 1PX 0.26916 -0.22080 -0.06207 -0.01525 -0.01149 45 1PY -0.11721 -0.07413 -0.07446 0.12777 0.21871 46 1PZ -0.16619 0.25075 0.05337 -0.01561 -0.01350 47 20 O 1S -0.07571 0.13702 0.04699 0.04370 -0.09181 48 1PX -0.26888 -0.22124 -0.06215 0.01501 -0.01138 49 1PY -0.11733 0.07350 0.07402 0.12534 -0.22023 50 1PZ 0.16591 0.25081 0.05367 0.01566 -0.01377 51 21 C 1S 0.00004 -0.09145 -0.02494 0.00025 0.05314 52 1PX -0.00021 0.28156 -0.06764 0.00162 0.29761 53 1PY 0.32442 0.00023 0.00020 -0.07701 0.00054 54 1PZ 0.00038 0.06251 -0.04605 -0.00041 -0.05257 55 22 H 1S 0.00007 -0.25976 0.04673 -0.00099 -0.18399 56 23 H 1S 0.00014 0.02236 -0.05663 0.00002 0.01621 21 22 23 24 25 O O O O O Eigenvalues -- -0.49385 -0.48621 -0.46379 -0.46173 -0.44394 1 1 C 1S 0.02563 0.01417 0.02675 0.02879 -0.03404 2 1PX 0.02535 0.04259 -0.04385 0.23634 0.01060 3 1PY -0.24693 0.00583 -0.00504 0.15549 -0.01145 4 1PZ -0.10681 -0.01570 -0.07939 0.02119 -0.03196 5 2 C 1S -0.00742 0.01259 0.01452 0.01428 -0.04039 6 1PX -0.03202 0.06081 -0.11786 0.18114 -0.03865 7 1PY 0.05282 -0.05034 -0.18531 -0.04349 0.08187 8 1PZ -0.02001 0.02917 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0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.867931 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.867948 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.993889 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.825309 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.993817 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.825349 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.425789 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.425974 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.786554 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.871903 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.873672 Mulliken charges: 1 1 C -0.174662 2 C -0.096460 3 C -0.096878 4 C -0.174268 5 H 0.143326 6 H 0.143297 7 C -0.264609 8 H 0.129269 9 H 0.142185 10 C -0.264498 11 H 0.129260 12 H 0.142173 13 H 0.132069 14 H 0.132052 15 C 0.006111 16 H 0.174691 17 C 0.006183 18 H 0.174651 19 O -0.425789 20 O -0.425974 21 C 0.213446 22 H 0.128097 23 H 0.126328 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.031337 2 C 0.035593 3 C 0.035191 4 C -0.030971 7 C 0.006845 10 C 0.006935 15 C 0.180802 17 C 0.180834 19 O -0.425789 20 O -0.425974 21 C 0.467871 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1531 Y= 0.0003 Z= -0.8205 Tot= 1.4152 N-N= 3.821405923301D+02 E-N=-6.880737408079D+02 KE=-3.752890312225D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.165563 -1.023684 2 O -1.086774 -1.118413 3 O -1.057416 -0.868342 4 O -0.964273 -0.969551 5 O -0.953677 -0.967535 6 O -0.944926 -0.984037 7 O -0.867811 -0.803183 8 O -0.801069 -0.735988 9 O -0.787713 -0.817668 10 O -0.765502 -0.794921 11 O -0.658269 -0.633348 12 O -0.634237 -0.606766 13 O -0.621554 -0.602758 14 O -0.602487 -0.640954 15 O -0.583671 -0.555581 16 O -0.567803 -0.543472 17 O -0.552643 -0.507346 18 O -0.528802 -0.499503 19 O -0.502937 -0.527589 20 O -0.499281 -0.493955 21 O -0.493850 -0.487840 22 O -0.486208 -0.342738 23 O -0.463794 -0.415792 24 O -0.461727 -0.470805 25 O -0.443940 -0.403969 26 O -0.429388 -0.448085 27 O -0.423914 -0.445386 28 O -0.388789 -0.382052 29 O -0.308450 -0.370850 30 O -0.298958 -0.302338 31 V 0.016326 -0.300366 32 V 0.017881 -0.285237 33 V 0.061141 -0.190745 34 V 0.083463 -0.151130 35 V 0.089342 -0.257392 36 V 0.113456 -0.133734 37 V 0.143964 -0.214546 38 V 0.148815 -0.227469 39 V 0.162428 -0.159822 40 V 0.168107 -0.154133 41 V 0.173745 -0.219007 42 V 0.184887 -0.270747 43 V 0.185579 -0.196650 44 V 0.188630 -0.267240 45 V 0.192292 -0.245690 46 V 0.199764 -0.226003 47 V 0.207498 -0.259818 48 V 0.208363 -0.240235 49 V 0.212162 -0.257049 50 V 0.217985 -0.270275 51 V 0.219140 -0.261647 52 V 0.227082 -0.263245 53 V 0.230032 -0.261824 54 V 0.236028 -0.243491 55 V 0.239532 -0.246724 56 V 0.241072 -0.215545 Total kinetic energy from orbitals=-3.752890312225D+01 1|1| IMPERIAL COLLEGE-CHWS-286|FTS|RPM6|ZDO|C9H12O2|EM2815|08-Mar-2018 |0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid =ultrafine pop=full gfprint||Title Card Required||0,1|C,0.59218567,0.7 032346889,1.4540292679|C,0.987075602,1.3564704435,0.2942888828|C,0.988 7350543,-1.3568586228,0.2936372365|C,0.5928863204,-0.7047357982,1.4535 422717|H,0.1265288406,1.2481607615,2.2698853836|H,0.1275918051,-1.2506 250419,2.2689895358|C,2.0820144973,0.7719330671,-0.5659040383|H,2.0244 274891,1.1581550449,-1.6003334471|H,3.0534798301,1.1376980739,-0.16912 03651|C,2.0826248068,-0.7706354914,-0.5666194778|H,2.0246936649,-1.155 9493572,-1.6013795162|H,3.0546477338,-1.1360085021,-0.1708275574|H,0.8 350044291,-2.430188163,0.1902441274|H,0.83281527,2.4298736277,0.192011 5135|C,-0.6195608737,-0.6992511492,-0.9605123426|H,-0.2885256415,-1.41 37695518,-1.6896397795|C,-0.6194546347,0.700085781,-0.9596890386|H,-0. 2892990745,1.415000854,-1.6889366114|O,-1.7492634941,-1.164260562,-0.2 537466302|O,-1.7496269822,1.1642405259,-0.2527779113|C,-2.4068250916,- 0.0003039461,0.315736011|H,-3.4508523613,-0.0003265662,-0.0215344453|H ,-2.24545086,-0.0007971164,1.4016689306||Version=EM64W-G09RevD.01|Stat e=1-A|HF=-0.0061537|RMSD=8.901e-009|RMSF=9.879e-006|Dipole=0.4551347,0 .0000302,-0.3207361|PG=C01 [X(C9H12O2)]||@ THE SOLUTION TO A PROBLEM CHANGES THE PROBLEM. -- JOHN PEERS PAUL DICKSON'S "THE OFFICIAL RULES" Job cpu time: 0 days 0 hours 0 minutes 12.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 08 14:41:13 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\E2 Endo TS PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.59218567,0.7032346889,1.4540292679 C,0,0.987075602,1.3564704435,0.2942888828 C,0,0.9887350543,-1.3568586228,0.2936372365 C,0,0.5928863204,-0.7047357982,1.4535422717 H,0,0.1265288406,1.2481607615,2.2698853836 H,0,0.1275918051,-1.2506250419,2.2689895358 C,0,2.0820144973,0.7719330671,-0.5659040383 H,0,2.0244274891,1.1581550449,-1.6003334471 H,0,3.0534798301,1.1376980739,-0.1691203651 C,0,2.0826248068,-0.7706354914,-0.5666194778 H,0,2.0246936649,-1.1559493572,-1.6013795162 H,0,3.0546477338,-1.1360085021,-0.1708275574 H,0,0.8350044291,-2.430188163,0.1902441274 H,0,0.83281527,2.4298736277,0.1920115135 C,0,-0.6195608737,-0.6992511492,-0.9605123426 H,0,-0.2885256415,-1.4137695518,-1.6896397795 C,0,-0.6194546347,0.700085781,-0.9596890386 H,0,-0.2892990745,1.415000854,-1.6889366114 O,0,-1.7492634941,-1.164260562,-0.2537466302 O,0,-1.7496269822,1.1642405259,-0.2527779113 C,0,-2.4068250916,-0.0003039461,0.315736011 H,0,-3.4508523613,-0.0003265662,-0.0215344453 H,0,-2.24545086,-0.0007971164,1.4016689306 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3884 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.408 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.086 calculate D2E/DX2 analytically ! ! R4 R(2,7) 1.5101 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.0892 calculate D2E/DX2 analytically ! ! R6 R(2,17) 2.1411 calculate D2E/DX2 analytically ! ! R7 R(2,18) 2.3592 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.3883 calculate D2E/DX2 analytically ! ! R9 R(3,10) 1.5101 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.0892 calculate D2E/DX2 analytically ! ! R11 R(3,15) 2.1429 calculate D2E/DX2 analytically ! ! R12 R(3,16) 2.3597 calculate D2E/DX2 analytically ! ! R13 R(4,6) 1.086 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.1057 calculate D2E/DX2 analytically ! ! R15 R(7,9) 1.1113 calculate D2E/DX2 analytically ! ! R16 R(7,10) 1.5426 calculate D2E/DX2 analytically ! ! R17 R(10,11) 1.1057 calculate D2E/DX2 analytically ! ! R18 R(10,12) 1.1113 calculate D2E/DX2 analytically ! ! R19 R(11,16) 2.3292 calculate D2E/DX2 analytically ! ! R20 R(15,16) 1.0732 calculate D2E/DX2 analytically ! ! R21 R(15,17) 1.3993 calculate D2E/DX2 analytically ! ! R22 R(15,19) 1.4114 calculate D2E/DX2 analytically ! ! R23 R(17,18) 1.0733 calculate D2E/DX2 analytically ! ! R24 R(17,20) 1.4115 calculate D2E/DX2 analytically ! ! R25 R(19,21) 1.4531 calculate D2E/DX2 analytically ! ! R26 R(20,21) 1.453 calculate D2E/DX2 analytically ! ! R27 R(21,22) 1.0972 calculate D2E/DX2 analytically ! ! R28 R(21,23) 1.0979 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.0385 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.8902 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 120.1487 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 119.9938 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 120.1196 calculate D2E/DX2 analytically ! ! A6 A(1,2,17) 97.5603 calculate D2E/DX2 analytically ! ! A7 A(1,2,18) 124.055 calculate D2E/DX2 analytically ! ! A8 A(7,2,14) 115.5086 calculate D2E/DX2 analytically ! ! A9 A(7,2,17) 95.2652 calculate D2E/DX2 analytically ! ! A10 A(7,2,18) 85.586 calculate D2E/DX2 analytically ! ! A11 A(14,2,17) 98.0971 calculate D2E/DX2 analytically ! ! A12 A(14,2,18) 79.63 calculate D2E/DX2 analytically ! ! A13 A(4,3,10) 120.0107 calculate D2E/DX2 analytically ! ! A14 A(4,3,13) 120.1293 calculate D2E/DX2 analytically ! ! A15 A(4,3,15) 97.5176 calculate D2E/DX2 analytically ! ! A16 A(4,3,16) 124.0014 calculate D2E/DX2 analytically ! ! A17 A(10,3,13) 115.5132 calculate D2E/DX2 analytically ! ! A18 A(10,3,15) 95.2289 calculate D2E/DX2 analytically ! ! A19 A(10,3,16) 85.5643 calculate D2E/DX2 analytically ! ! A20 A(13,3,15) 98.1012 calculate D2E/DX2 analytically ! ! A21 A(13,3,16) 79.6332 calculate D2E/DX2 analytically ! ! A22 A(1,4,3) 118.0449 calculate D2E/DX2 analytically ! ! A23 A(1,4,6) 120.1441 calculate D2E/DX2 analytically ! ! A24 A(3,4,6) 120.8897 calculate D2E/DX2 analytically ! ! A25 A(2,7,8) 111.0962 calculate D2E/DX2 analytically ! ! A26 A(2,7,9) 107.641 calculate D2E/DX2 analytically ! ! A27 A(2,7,10) 112.8069 calculate D2E/DX2 analytically ! ! A28 A(8,7,9) 105.3432 calculate D2E/DX2 analytically ! ! A29 A(8,7,10) 110.4197 calculate D2E/DX2 analytically ! ! A30 A(9,7,10) 109.2054 calculate D2E/DX2 analytically ! ! A31 A(3,10,7) 112.809 calculate D2E/DX2 analytically ! ! A32 A(3,10,11) 111.094 calculate D2E/DX2 analytically ! ! A33 A(3,10,12) 107.6429 calculate D2E/DX2 analytically ! ! A34 A(7,10,11) 110.4198 calculate D2E/DX2 analytically ! ! A35 A(7,10,12) 109.2058 calculate D2E/DX2 analytically ! ! A36 A(11,10,12) 105.3408 calculate D2E/DX2 analytically ! ! A37 A(10,11,16) 97.2425 calculate D2E/DX2 analytically ! ! A38 A(3,15,17) 107.8471 calculate D2E/DX2 analytically ! ! A39 A(3,15,19) 101.9206 calculate D2E/DX2 analytically ! ! A40 A(16,15,17) 131.7716 calculate D2E/DX2 analytically ! ! A41 A(16,15,19) 111.5774 calculate D2E/DX2 analytically ! ! A42 A(17,15,19) 109.2226 calculate D2E/DX2 analytically ! ! A43 A(3,16,11) 55.1039 calculate D2E/DX2 analytically ! ! A44 A(11,16,15) 101.9407 calculate D2E/DX2 analytically ! ! A45 A(2,17,15) 107.8766 calculate D2E/DX2 analytically ! ! A46 A(2,17,20) 101.926 calculate D2E/DX2 analytically ! ! A47 A(15,17,18) 131.7386 calculate D2E/DX2 analytically ! ! A48 A(15,17,20) 109.2118 calculate D2E/DX2 analytically ! ! A49 A(18,17,20) 111.5641 calculate D2E/DX2 analytically ! ! A50 A(15,19,21) 107.1307 calculate D2E/DX2 analytically ! ! A51 A(17,20,21) 107.1301 calculate D2E/DX2 analytically ! ! A52 A(19,21,20) 106.4973 calculate D2E/DX2 analytically ! ! A53 A(19,21,22) 108.0665 calculate D2E/DX2 analytically ! ! A54 A(19,21,23) 108.7099 calculate D2E/DX2 analytically ! ! A55 A(20,21,22) 108.0674 calculate D2E/DX2 analytically ! ! A56 A(20,21,23) 108.7167 calculate D2E/DX2 analytically ! ! A57 A(22,21,23) 116.3555 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -35.4626 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) 169.0717 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,17) 65.1106 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,18) 70.9696 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,7) 155.5145 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,14) 0.0488 calculate D2E/DX2 analytically ! ! D7 D(5,1,2,17) -103.9122 calculate D2E/DX2 analytically ! ! D8 D(5,1,2,18) -98.0533 calculate D2E/DX2 analytically ! ! D9 D(2,1,4,3) 0.018 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,6) -169.0968 calculate D2E/DX2 analytically ! ! D11 D(5,1,4,3) 169.1254 calculate D2E/DX2 analytically ! ! D12 D(5,1,4,6) 0.0105 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,8) 158.3597 calculate D2E/DX2 analytically ! ! D14 D(1,2,7,9) -86.7876 calculate D2E/DX2 analytically ! ! D15 D(1,2,7,10) 33.7556 calculate D2E/DX2 analytically ! ! D16 D(14,2,7,8) -45.0914 calculate D2E/DX2 analytically ! ! D17 D(14,2,7,9) 69.7613 calculate D2E/DX2 analytically ! ! D18 D(14,2,7,10) -169.6955 calculate D2E/DX2 analytically ! ! D19 D(17,2,7,8) 56.4863 calculate D2E/DX2 analytically ! ! D20 D(17,2,7,9) 171.3391 calculate D2E/DX2 analytically ! ! D21 D(17,2,7,10) -68.1177 calculate D2E/DX2 analytically ! ! D22 D(18,2,7,8) 31.2066 calculate D2E/DX2 analytically ! ! D23 D(18,2,7,9) 146.0594 calculate D2E/DX2 analytically ! ! D24 D(18,2,7,10) -93.3974 calculate D2E/DX2 analytically ! ! D25 D(1,2,17,15) -57.2476 calculate D2E/DX2 analytically ! ! D26 D(1,2,17,20) 57.682 calculate D2E/DX2 analytically ! ! D27 D(7,2,17,15) 63.9947 calculate D2E/DX2 analytically ! ! D28 D(7,2,17,20) 178.9244 calculate D2E/DX2 analytically ! ! D29 D(14,2,17,15) -179.2657 calculate D2E/DX2 analytically ! ! D30 D(14,2,17,20) -64.336 calculate D2E/DX2 analytically ! ! D31 D(10,3,4,1) 35.4199 calculate D2E/DX2 analytically ! ! D32 D(10,3,4,6) -155.5502 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,1) -169.0303 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,6) -0.0003 calculate D2E/DX2 analytically ! ! D35 D(15,3,4,1) -65.0886 calculate D2E/DX2 analytically ! ! D36 D(15,3,4,6) 103.9414 calculate D2E/DX2 analytically ! ! D37 D(16,3,4,1) -70.9527 calculate D2E/DX2 analytically ! ! D38 D(16,3,4,6) 98.0772 calculate D2E/DX2 analytically ! ! D39 D(4,3,10,7) -33.6942 calculate D2E/DX2 analytically ! ! D40 D(4,3,10,11) -158.2982 calculate D2E/DX2 analytically ! ! D41 D(4,3,10,12) 86.852 calculate D2E/DX2 analytically ! ! D42 D(13,3,10,7) 169.6753 calculate D2E/DX2 analytically ! ! D43 D(13,3,10,11) 45.0714 calculate D2E/DX2 analytically ! ! D44 D(13,3,10,12) -69.7784 calculate D2E/DX2 analytically ! ! D45 D(15,3,10,7) 68.1105 calculate D2E/DX2 analytically ! ! D46 D(15,3,10,11) -56.4935 calculate D2E/DX2 analytically ! ! D47 D(15,3,10,12) -171.3432 calculate D2E/DX2 analytically ! ! D48 D(16,3,10,7) 93.3857 calculate D2E/DX2 analytically ! ! D49 D(16,3,10,11) -31.2183 calculate D2E/DX2 analytically ! ! D50 D(16,3,10,12) -146.0681 calculate D2E/DX2 analytically ! ! D51 D(4,3,15,17) 57.2657 calculate D2E/DX2 analytically ! ! D52 D(4,3,15,19) -57.6623 calculate D2E/DX2 analytically ! ! D53 D(10,3,15,17) -63.9783 calculate D2E/DX2 analytically ! ! D54 D(10,3,15,19) -178.9063 calculate D2E/DX2 analytically ! ! D55 D(13,3,15,17) 179.2841 calculate D2E/DX2 analytically ! ! D56 D(13,3,15,19) 64.3562 calculate D2E/DX2 analytically ! ! D57 D(4,3,16,11) 139.8123 calculate D2E/DX2 analytically ! ! D58 D(10,3,16,11) 16.2529 calculate D2E/DX2 analytically ! ! D59 D(13,3,16,11) -100.7074 calculate D2E/DX2 analytically ! ! D60 D(2,7,10,3) -0.0345 calculate D2E/DX2 analytically ! ! D61 D(2,7,10,11) 124.9372 calculate D2E/DX2 analytically ! ! D62 D(2,7,10,12) -119.6825 calculate D2E/DX2 analytically ! ! D63 D(8,7,10,3) -125.0077 calculate D2E/DX2 analytically ! ! D64 D(8,7,10,11) -0.0359 calculate D2E/DX2 analytically ! ! D65 D(8,7,10,12) 115.3443 calculate D2E/DX2 analytically ! ! D66 D(9,7,10,3) 119.6095 calculate D2E/DX2 analytically ! ! D67 D(9,7,10,11) -115.4188 calculate D2E/DX2 analytically ! ! D68 D(9,7,10,12) -0.0385 calculate D2E/DX2 analytically ! ! D69 D(3,10,11,16) 31.8511 calculate D2E/DX2 analytically ! ! D70 D(7,10,11,16) -94.0913 calculate D2E/DX2 analytically ! ! D71 D(12,10,11,16) 148.1259 calculate D2E/DX2 analytically ! ! D72 D(10,11,16,3) -22.5913 calculate D2E/DX2 analytically ! ! D73 D(10,11,16,15) 25.26 calculate D2E/DX2 analytically ! ! D74 D(17,15,16,11) 70.079 calculate D2E/DX2 analytically ! ! D75 D(19,15,16,11) -144.0312 calculate D2E/DX2 analytically ! ! D76 D(3,15,17,2) -0.0113 calculate D2E/DX2 analytically ! ! D77 D(3,15,17,18) 103.6129 calculate D2E/DX2 analytically ! ! D78 D(3,15,17,20) -110.0304 calculate D2E/DX2 analytically ! ! D79 D(16,15,17,2) -103.5314 calculate D2E/DX2 analytically ! ! D80 D(16,15,17,18) 0.0928 calculate D2E/DX2 analytically ! ! D81 D(16,15,17,20) 146.4496 calculate D2E/DX2 analytically ! ! D82 D(19,15,17,2) 109.9921 calculate D2E/DX2 analytically ! ! D83 D(19,15,17,18) -146.3837 calculate D2E/DX2 analytically ! ! D84 D(19,15,17,20) -0.0269 calculate D2E/DX2 analytically ! ! D85 D(3,15,19,21) 108.4062 calculate D2E/DX2 analytically ! ! D86 D(16,15,19,21) -159.2149 calculate D2E/DX2 analytically ! ! D87 D(17,15,19,21) -5.5061 calculate D2E/DX2 analytically ! ! D88 D(2,17,20,21) -108.3949 calculate D2E/DX2 analytically ! ! D89 D(15,17,20,21) 5.549 calculate D2E/DX2 analytically ! ! D90 D(18,17,20,21) 159.1566 calculate D2E/DX2 analytically ! ! D91 D(15,19,21,20) 8.7358 calculate D2E/DX2 analytically ! ! D92 D(15,19,21,22) 124.6379 calculate D2E/DX2 analytically ! ! D93 D(15,19,21,23) -108.2418 calculate D2E/DX2 analytically ! ! D94 D(17,20,21,19) -8.7516 calculate D2E/DX2 analytically ! ! D95 D(17,20,21,22) -124.6532 calculate D2E/DX2 analytically ! ! D96 D(17,20,21,23) 108.2213 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.592186 0.703235 1.454029 2 6 0 0.987076 1.356470 0.294289 3 6 0 0.988735 -1.356859 0.293637 4 6 0 0.592886 -0.704736 1.453542 5 1 0 0.126529 1.248161 2.269885 6 1 0 0.127592 -1.250625 2.268990 7 6 0 2.082014 0.771933 -0.565904 8 1 0 2.024427 1.158155 -1.600333 9 1 0 3.053480 1.137698 -0.169120 10 6 0 2.082625 -0.770635 -0.566619 11 1 0 2.024694 -1.155949 -1.601380 12 1 0 3.054648 -1.136009 -0.170828 13 1 0 0.835004 -2.430188 0.190244 14 1 0 0.832815 2.429874 0.192012 15 6 0 -0.619561 -0.699251 -0.960512 16 1 0 -0.288526 -1.413770 -1.689640 17 6 0 -0.619455 0.700086 -0.959689 18 1 0 -0.289299 1.415001 -1.688937 19 8 0 -1.749263 -1.164261 -0.253747 20 8 0 -1.749627 1.164241 -0.252778 21 6 0 -2.406825 -0.000304 0.315736 22 1 0 -3.450852 -0.000327 -0.021534 23 1 0 -2.245451 -0.000797 1.401669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388399 0.000000 3 C 2.397446 2.713330 0.000000 4 C 1.407971 2.397462 1.388287 0.000000 5 H 1.086003 2.157604 3.381580 2.167420 0.000000 6 H 2.167389 3.381583 2.157515 1.086024 2.498786 7 C 2.510864 1.510135 2.542799 2.911394 3.477416 8 H 3.404027 2.169106 3.314374 3.853029 4.311463 9 H 2.980158 2.128999 3.271105 3.475934 3.811560 10 C 2.911481 2.542827 1.510064 2.510920 3.993446 11 H 3.852813 3.313980 2.169024 3.403853 4.936544 12 H 3.476592 3.271642 2.128966 2.980745 4.496134 13 H 3.387396 3.791139 1.089201 2.152145 4.284518 14 H 2.152179 1.089243 3.791303 3.387448 2.492558 15 C 3.043897 2.895134 2.142885 2.701429 3.845066 16 H 3.891017 3.638318 2.359666 3.340540 4.789153 17 C 2.700763 2.141084 2.896225 3.044171 3.359617 18 H 3.340937 2.359182 3.639667 3.891877 3.984096 19 O 3.447669 3.760582 2.798814 2.934564 3.963217 20 O 2.934247 2.797459 3.762066 3.448474 3.144970 21 C 3.284013 3.655114 3.656577 3.284676 3.434421 22 H 4.361014 4.651435 4.652897 4.361636 4.427977 23 H 2.924138 3.676642 3.677852 2.924787 2.817798 6 7 8 9 10 6 H 0.000000 7 C 3.993386 0.000000 8 H 4.936787 1.105680 0.000000 9 H 4.495474 1.111290 1.762878 0.000000 10 C 3.477531 1.542569 2.189106 2.177683 0.000000 11 H 4.311347 2.189115 2.314105 2.893196 1.105690 12 H 3.812283 2.177692 2.892754 2.273708 1.111295 13 H 2.492586 3.518576 4.182954 4.216703 2.209867 14 H 4.284536 2.209910 2.499942 2.594511 3.518637 15 C 3.360347 3.101388 3.293934 4.182333 2.731676 16 H 3.983782 3.414607 3.460134 4.471126 2.701324 17 C 3.845480 2.730964 2.758689 3.782453 3.101412 18 H 4.790046 2.701456 2.329625 3.682514 3.415059 19 O 3.145511 4.304065 4.631161 5.326586 3.864738 20 O 3.964194 3.864380 4.007422 4.803909 4.304462 21 C 3.435371 4.639323 4.964811 5.598666 4.639733 22 H 4.428883 5.612962 5.814927 6.604788 5.613365 23 H 2.818802 4.816162 5.346686 5.642891 4.816539 11 12 13 14 15 11 H 0.000000 12 H 1.762862 0.000000 13 H 2.499792 2.594627 0.000000 14 H 4.182697 4.217073 4.860063 0.000000 15 C 2.758870 3.783407 2.536956 3.637187 0.000000 16 H 2.329215 3.682492 2.414413 4.423981 1.073195 17 C 3.293653 4.182412 3.638188 2.535285 1.399337 18 H 3.460060 4.471497 4.425026 2.413933 2.260473 19 O 4.007360 4.804710 2.911725 4.447879 1.411375 20 O 4.631145 5.327187 4.449326 2.910098 2.291405 21 C 4.964797 5.599487 4.053337 4.051708 2.304702 22 H 5.814893 6.605573 4.931293 4.929633 3.063721 23 H 5.346664 5.643801 4.105934 4.104528 2.951484 16 17 18 19 20 16 H 0.000000 17 C 2.260692 0.000000 18 H 2.828771 1.073270 0.000000 19 O 2.063443 2.291421 3.293001 0.000000 20 O 3.293254 1.411543 2.063490 2.328501 0.000000 21 C 3.241390 2.304766 3.241252 1.453098 1.453025 22 H 3.844568 3.063907 3.844321 2.074625 2.074574 23 H 3.922019 2.951459 3.922098 2.083327 2.083350 21 22 23 21 C 0.000000 22 H 1.097153 0.000000 23 H 1.097858 1.865074 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 0.600067 0.703038 1.452891 2 6 0 0.989613 1.356499 0.291472 3 6 0 0.991503 -1.356830 0.290364 4 6 0 0.600886 -0.704933 1.452168 5 1 0 0.138084 1.247789 2.270951 6 1 0 0.139358 -1.250997 2.269637 7 6 0 2.080672 0.772198 -0.573797 8 1 0 2.018340 1.158586 -1.607889 9 1 0 3.053903 1.137982 -0.181382 10 6 0 2.081412 -0.770370 -0.574770 11 1 0 2.018800 -1.155518 -1.609319 12 1 0 3.055259 -1.135724 -0.183471 13 1 0 0.837395 -2.430156 0.187495 14 1 0 0.834796 2.429906 0.190076 15 6 0 -0.622547 -0.699155 -0.956337 16 1 0 -0.294775 -1.413524 -1.687083 17 6 0 -0.622557 0.700182 -0.955282 18 1 0 -0.295789 1.415246 -1.685908 19 8 0 -1.748978 -1.164379 -0.244509 20 8 0 -1.749537 1.164122 -0.243153 21 6 0 -2.404038 -0.000574 0.328156 22 1 0 -3.449591 -0.000631 -0.004355 23 1 0 -2.237719 -0.001232 1.413342 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533719 1.0814047 0.9942662 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.133961349710 1.328548476992 2.745566981322 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 1.870097124675 2.563411398209 0.550802585984 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 1.873668439342 -2.564036881294 0.548709058251 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 1.135510043823 -1.332129833968 2.744200727621 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 0.260941673876 2.357978825248 4.291474647819 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 0.263348825660 -2.364041472396 4.288991823457 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 19 - 22 3.931899967345 1.459243539528 -1.084318433329 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 23 - 23 3.814109315544 2.189410302800 -3.038469966559 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 24 - 24 5.771040764220 2.150474824437 -0.342762707121 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 25 - 28 3.933297855745 -1.455788203572 -1.086157657305 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H11 Shell 11 S 6 bf 29 - 29 3.814979457940 -2.183612814455 -3.041172099146 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 30 - 30 5.773602649281 -2.146207112345 -0.346709308330 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 31 - 31 1.582447039350 -4.592328704693 0.354314501553 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 1.577535391883 4.591855999232 0.359191789680 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C15 Shell 15 SP 6 bf 33 - 36 -1.176442630930 -1.321211641527 -1.807214411615 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H16 Shell 16 S 6 bf 37 - 37 -0.557044056697 -2.671174151334 -3.188124378019 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C17 Shell 17 SP 6 bf 38 - 41 -1.176462242440 1.323151639032 -1.805222278976 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 42 - 42 -0.558959376167 2.674426769539 -3.185905045713 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O19 Shell 19 SP 6 bf 43 - 46 -3.305088952992 -2.200357617248 -0.462054455076 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O20 Shell 20 SP 6 bf 47 - 50 -3.306145993106 2.199871300946 -0.459493155483 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C21 Shell 21 SP 6 bf 51 - 54 -4.542973953317 -0.001083761320 0.620125170418 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H22 Shell 22 S 6 bf 55 - 55 -6.518782621039 -0.001192561859 -0.008229082901 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H23 Shell 23 S 6 bf 56 - 56 -4.228675218787 -0.002327766238 2.670830255535 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.1405923301 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\E2 Endo TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.615374946329E-02 A.U. after 2 cycles NFock= 1 Conv=0.21D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.48D-01 Max=4.08D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.13D-02 Max=2.30D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=5.18D-03 Max=5.54D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=8.35D-04 Max=9.95D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=1.75D-04 Max=3.00D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=3.10D-05 Max=4.61D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=6.26D-06 Max=5.94D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 71 RMS=8.92D-07 Max=6.73D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 48 RMS=1.52D-07 Max=2.00D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 11 RMS=2.79D-08 Max=4.47D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 1 RMS=8.19D-09 Max=1.66D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=2.33D-09 Max=3.11D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 82.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16556 -1.08677 -1.05742 -0.96427 -0.95368 Alpha occ. eigenvalues -- -0.94493 -0.86781 -0.80107 -0.78771 -0.76550 Alpha occ. eigenvalues -- -0.65827 -0.63424 -0.62155 -0.60249 -0.58367 Alpha occ. eigenvalues -- -0.56780 -0.55264 -0.52880 -0.50294 -0.49928 Alpha occ. eigenvalues -- -0.49385 -0.48621 -0.46379 -0.46173 -0.44394 Alpha occ. eigenvalues -- -0.42939 -0.42391 -0.38879 -0.30845 -0.29896 Alpha virt. eigenvalues -- 0.01633 0.01788 0.06114 0.08346 0.08934 Alpha virt. eigenvalues -- 0.11346 0.14396 0.14881 0.16243 0.16811 Alpha virt. eigenvalues -- 0.17374 0.18489 0.18558 0.18863 0.19229 Alpha virt. eigenvalues -- 0.19976 0.20750 0.20836 0.21216 0.21798 Alpha virt. eigenvalues -- 0.21914 0.22708 0.23003 0.23603 0.23953 Alpha virt. eigenvalues -- 0.24107 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16556 -1.08677 -1.05742 -0.96427 -0.95368 1 1 C 1S 0.07833 0.31890 0.02244 0.34683 -0.26154 2 1PX -0.00692 0.04183 -0.00280 -0.00622 0.03264 3 1PY -0.01516 -0.05619 0.01640 -0.08264 0.06014 4 1PZ -0.03271 -0.10656 -0.01273 0.00635 -0.00092 5 2 C 1S 0.07852 0.34282 0.04729 0.07130 -0.02386 6 1PX -0.01943 0.03432 -0.01573 -0.03905 0.12763 7 1PY -0.02807 -0.10652 0.00224 -0.03791 0.01330 8 1PZ -0.00060 0.01490 -0.00398 0.14880 -0.11345 9 3 C 1S 0.07842 0.34273 -0.04749 0.07257 -0.02232 10 1PX -0.01940 0.03417 0.01563 -0.03915 0.12768 11 1PY 0.02804 0.10657 0.00215 0.03769 -0.01310 12 1PZ -0.00056 0.01501 0.00396 0.14886 -0.11353 13 4 C 1S 0.07830 0.31890 -0.02267 0.34746 -0.26086 14 1PX -0.00693 0.04178 0.00273 -0.00623 0.03281 15 1PY 0.01521 0.05635 0.01633 0.08218 -0.06059 16 1PZ -0.03267 -0.10647 0.01281 0.00617 -0.00131 17 5 H 1S 0.02534 0.09111 0.01096 0.14457 -0.11138 18 6 H 1S 0.02533 0.09111 -0.01102 0.14485 -0.11109 19 7 C 1S 0.05197 0.35856 0.01620 -0.16234 0.36104 20 1PX -0.01963 -0.06175 -0.00806 -0.01077 0.05281 21 1PY -0.00819 -0.05606 0.01028 0.02719 -0.06909 22 1PZ 0.00952 0.05332 0.00310 0.05521 -0.03095 23 8 H 1S 0.02106 0.13601 0.00910 -0.09987 0.16245 24 9 H 1S 0.01688 0.13863 0.00621 -0.06365 0.16918 25 10 C 1S 0.05195 0.35851 -0.01653 -0.16175 0.36189 26 1PX -0.01962 -0.06177 0.00807 -0.01093 0.05251 27 1PY 0.00817 0.05596 0.01023 -0.02762 0.06867 28 1PZ 0.00953 0.05339 -0.00313 0.05530 -0.03070 29 11 H 1S 0.02105 0.13599 -0.00923 -0.09959 0.16284 30 12 H 1S 0.01688 0.13859 -0.00635 -0.06340 0.16959 31 13 H 1S 0.02761 0.10990 -0.02651 0.00929 -0.00895 32 14 H 1S 0.02766 0.10996 0.02647 0.00870 -0.00969 33 15 C 1S 0.29778 0.08215 -0.15943 -0.34018 -0.26004 34 1PX -0.13713 0.09797 0.12172 -0.00280 0.00106 35 1PY 0.07164 0.01751 0.11279 -0.07189 -0.05848 36 1PZ 0.09584 -0.00361 -0.07633 0.05875 0.00773 37 16 H 1S 0.07466 0.05558 -0.06662 -0.15758 -0.09769 38 17 C 1S 0.29769 0.08241 0.15949 -0.34038 -0.26031 39 1PX -0.13703 0.09792 -0.12184 -0.00288 0.00093 40 1PY -0.07185 -0.01733 0.11255 0.07166 0.05828 41 1PZ 0.09564 -0.00352 0.07643 0.05889 0.00780 42 18 H 1S 0.07465 0.05565 0.06660 -0.15779 -0.09794 43 19 O 1S 0.46995 -0.14679 -0.62329 0.04735 0.07236 44 1PX 0.06621 0.03274 -0.06258 -0.16032 -0.15745 45 1PY 0.21027 -0.05237 -0.08792 0.04651 0.05125 46 1PZ -0.02406 -0.00931 0.02666 0.13818 0.10530 47 20 O 1S 0.46964 -0.14629 0.62356 0.04746 0.07263 48 1PX 0.06626 0.03281 0.06255 -0.16041 -0.15761 49 1PY -0.21017 0.05233 -0.08808 -0.04679 -0.05153 50 1PZ -0.02423 -0.00929 -0.02664 0.13815 0.10530 51 21 C 1S 0.32743 -0.12254 0.00025 0.32600 0.30476 52 1PX 0.15188 -0.02442 0.00000 -0.02604 -0.03259 53 1PY 0.00006 0.00006 0.24857 0.00003 0.00010 54 1PZ -0.11809 0.03798 0.00010 0.03215 0.00048 55 22 H 1S 0.09841 -0.04772 0.00009 0.15060 0.14900 56 23 H 1S 0.10655 -0.03310 0.00008 0.16319 0.12527 6 7 8 9 10 O O O O O Eigenvalues -- -0.94493 -0.86781 -0.80107 -0.78771 -0.76550 1 1 C 1S 0.22643 -0.04028 0.13069 -0.27366 -0.19910 2 1PX 0.03152 -0.01986 0.01655 0.02385 0.07285 3 1PY 0.16131 0.00334 0.08795 -0.18285 0.22238 4 1PZ -0.09477 -0.00556 -0.01009 0.01480 -0.21593 5 2 C 1S 0.45042 -0.01741 0.08641 -0.05599 0.36697 6 1PX 0.02362 -0.03112 0.02998 0.18350 -0.01676 7 1PY 0.01795 -0.00428 -0.00703 0.00353 0.13522 8 1PZ 0.01946 -0.02977 0.10400 -0.23220 -0.02715 9 3 C 1S -0.45035 -0.01721 -0.08713 0.05570 0.36690 10 1PX -0.02329 -0.03105 -0.02981 -0.18345 -0.01684 11 1PY 0.01793 0.00421 -0.00661 0.00319 -0.13521 12 1PZ -0.01943 -0.02966 -0.10384 0.23230 -0.02733 13 4 C 1S -0.22650 -0.04014 -0.13025 0.27371 -0.19909 14 1PX -0.03167 -0.01982 -0.01674 -0.02361 0.07310 15 1PY 0.16118 -0.00346 0.08836 -0.18278 -0.22209 16 1PZ 0.09495 -0.00560 0.01051 -0.01485 -0.21616 17 5 H 1S 0.10202 -0.01399 0.07706 -0.17633 -0.13886 18 6 H 1S -0.10204 -0.01392 -0.07681 0.17637 -0.13886 19 7 C 1S 0.24972 -0.05809 0.01016 0.35341 -0.14461 20 1PX -0.06399 -0.03203 0.00631 0.02913 -0.16671 21 1PY 0.14702 0.00946 0.00640 0.19061 0.15105 22 1PZ 0.05256 -0.01773 0.03324 -0.03590 0.11413 23 8 H 1S 0.11806 -0.01051 -0.01801 0.21525 -0.09223 24 9 H 1S 0.11742 -0.04291 0.01551 0.19984 -0.09830 25 10 C 1S -0.24905 -0.05794 -0.00990 -0.35325 -0.14481 26 1PX 0.06394 -0.03202 -0.00607 -0.02917 -0.16656 27 1PY 0.14727 -0.00956 0.00670 0.19067 -0.15124 28 1PZ -0.05238 -0.01770 -0.03338 0.03605 0.11397 29 11 H 1S -0.11782 -0.01042 0.01816 -0.21515 -0.09228 30 12 H 1S -0.11708 -0.04282 -0.01534 -0.19976 -0.09846 31 13 H 1S -0.21565 -0.00739 -0.02333 0.02643 0.25166 32 14 H 1S 0.21565 -0.00752 0.02280 -0.02663 0.25165 33 15 C 1S -0.08408 0.24789 0.34485 0.06163 -0.04183 34 1PX -0.05066 0.12911 -0.02461 -0.01349 0.06113 35 1PY 0.05934 0.21374 -0.23455 -0.04142 -0.08104 36 1PZ -0.00315 -0.09944 -0.04255 0.01738 0.03650 37 16 H 1S -0.07523 0.10065 0.25996 0.02603 0.01431 38 17 C 1S 0.08241 0.24794 -0.34467 -0.06155 -0.04245 39 1PX 0.05084 0.12912 0.02475 0.01349 0.06131 40 1PY 0.05974 -0.21353 -0.23470 -0.04145 0.08057 41 1PZ 0.00349 -0.09975 0.04223 -0.01760 0.03675 42 18 H 1S 0.07449 0.10069 -0.25987 -0.02595 0.01377 43 19 O 1S 0.09236 -0.36993 -0.11809 -0.03474 0.03682 44 1PX -0.05420 -0.09863 0.30260 0.08113 -0.01403 45 1PY 0.02210 0.16914 -0.06419 -0.01483 -0.03700 46 1PZ 0.02433 0.08012 -0.23245 -0.04219 0.03644 47 20 O 1S -0.09221 -0.37015 0.11782 0.03475 0.03698 48 1PX 0.05322 -0.09849 -0.30256 -0.08121 -0.01470 49 1PY 0.02185 -0.16922 -0.06467 -0.01495 0.03680 50 1PZ -0.02349 0.07983 0.23229 0.04208 0.03705 51 21 C 1S 0.00101 0.44579 0.00008 0.00002 0.03930 52 1PX -0.00010 -0.09704 -0.00010 -0.00005 -0.02292 53 1PY -0.06682 -0.00018 0.28200 0.06815 0.00031 54 1PZ 0.00006 0.08246 0.00019 -0.00001 0.01777 55 22 H 1S 0.00049 0.23734 0.00005 0.00004 0.02862 56 23 H 1S 0.00049 0.23521 0.00005 -0.00003 0.01924 11 12 13 14 15 O O O O O Eigenvalues -- -0.65827 -0.63424 -0.62155 -0.60249 -0.58367 1 1 C 1S -0.05634 -0.00359 -0.03844 -0.21855 -0.01562 2 1PX 0.08936 -0.15549 0.01935 0.04435 0.08012 3 1PY -0.03094 0.11658 -0.17277 -0.12264 0.05496 4 1PZ -0.16902 0.13715 -0.17125 -0.14084 -0.04035 5 2 C 1S 0.01955 0.00394 -0.05510 0.21931 -0.01722 6 1PX 0.04730 -0.08976 -0.03966 -0.04706 0.05505 7 1PY -0.14478 0.18798 -0.24640 0.16960 -0.00400 8 1PZ 0.05186 -0.04191 -0.07143 -0.13962 0.12703 9 3 C 1S 0.01969 0.00388 -0.05553 -0.21921 -0.01732 10 1PX 0.04713 -0.08951 -0.03976 0.04689 0.05529 11 1PY 0.14462 -0.18805 0.24676 0.16928 0.00440 12 1PZ 0.05189 -0.04196 -0.07076 0.13979 0.12717 13 4 C 1S -0.05644 -0.00340 -0.03791 0.21860 -0.01537 14 1PX 0.08938 -0.15538 0.01913 -0.04429 0.08023 15 1PY 0.03127 -0.11703 0.17265 -0.12295 -0.05494 16 1PZ -0.16900 0.13710 -0.17083 0.14092 -0.04033 17 5 H 1S -0.14202 0.14859 -0.16114 -0.23322 -0.03050 18 6 H 1S -0.14211 0.14877 -0.16065 0.23339 -0.03032 19 7 C 1S 0.00597 0.01753 -0.00537 -0.17284 0.00353 20 1PX -0.00571 0.06959 -0.17215 -0.17830 0.25749 21 1PY -0.06735 0.07316 -0.13856 -0.06661 -0.01845 22 1PZ 0.14636 -0.15186 -0.00253 0.06919 0.26319 23 8 H 1S -0.11119 0.11458 -0.02572 -0.13283 -0.18414 24 9 H 1S 0.01666 0.03086 -0.13484 -0.18359 0.21545 25 10 C 1S 0.00581 0.01754 -0.00504 0.17285 0.00371 26 1PX -0.00586 0.06969 -0.17198 0.17835 0.25761 27 1PY 0.06723 -0.07290 0.13826 -0.06644 0.01832 28 1PZ 0.14648 -0.15194 -0.00244 -0.06960 0.26319 29 11 H 1S -0.11131 0.11455 -0.02542 0.13298 -0.18414 30 12 H 1S 0.01648 0.03095 -0.13453 0.18359 0.21556 31 13 H 1S -0.09538 0.13324 -0.17565 -0.23885 -0.02371 32 14 H 1S -0.09556 0.13326 -0.17521 0.23899 -0.02326 33 15 C 1S -0.06103 -0.01202 0.03053 -0.04225 0.04328 34 1PX -0.09794 0.01026 0.16212 -0.12402 -0.17883 35 1PY 0.25549 -0.00611 -0.10670 0.03087 -0.14736 36 1PZ 0.21796 0.18944 0.04896 0.05855 0.02758 37 16 H 1S -0.25943 -0.07167 0.07378 -0.09696 0.02676 38 17 C 1S -0.06104 -0.01203 0.03063 0.04206 0.04330 39 1PX -0.09784 0.01030 0.16210 0.12391 -0.17885 40 1PY -0.25578 0.00585 0.10664 0.03075 0.14733 41 1PZ 0.21765 0.18951 0.04915 -0.05825 0.02766 42 18 H 1S -0.25943 -0.07178 0.07369 0.09657 0.02693 43 19 O 1S -0.14881 -0.06996 0.10822 0.02474 -0.07304 44 1PX 0.08778 0.24899 0.10158 0.14131 0.24229 45 1PY 0.26458 0.04483 -0.20151 -0.04006 -0.08565 46 1PZ 0.05549 0.19879 0.18907 -0.12641 -0.14528 47 20 O 1S -0.14878 -0.06998 0.10819 -0.02504 -0.07299 48 1PX 0.08786 0.24888 0.10141 -0.14167 0.24225 49 1PY -0.26454 -0.04497 0.20122 -0.04089 0.08596 50 1PZ 0.05517 0.19890 0.18930 0.12601 -0.14502 51 21 C 1S -0.09630 0.00948 0.03684 -0.00006 0.12411 52 1PX 0.26678 0.28869 0.05811 -0.00011 -0.19093 53 1PY 0.00010 -0.00006 -0.00014 0.16704 -0.00018 54 1PZ -0.09167 0.34010 0.35274 -0.00052 0.27746 55 22 H 1S -0.19930 -0.24039 -0.08240 0.00013 0.13925 56 23 H 1S -0.09469 0.25504 0.25133 -0.00047 0.23567 16 17 18 19 20 O O O O O Eigenvalues -- -0.56780 -0.55264 -0.52880 -0.50294 -0.49928 1 1 C 1S 0.09961 -0.00554 0.00221 -0.02632 0.04434 2 1PX -0.06435 0.04405 -0.01830 -0.14539 0.11448 3 1PY 0.05464 0.05101 0.29081 0.02135 -0.18221 4 1PZ 0.09890 0.07292 -0.24665 0.25032 -0.18524 5 2 C 1S -0.12096 -0.01412 -0.01832 -0.07816 -0.01451 6 1PX -0.05736 0.08510 -0.27320 -0.11121 -0.04560 7 1PY -0.06469 0.03492 -0.03135 0.41149 0.01384 8 1PZ -0.00131 0.04449 0.29774 -0.09826 0.10381 9 3 C 1S 0.12095 -0.01415 -0.01827 0.07810 -0.01509 10 1PX 0.05747 0.08525 -0.27312 0.11058 -0.04656 11 1PY -0.06449 -0.03475 0.03056 0.41155 -0.01712 12 1PZ 0.00083 0.04454 0.29787 0.09963 0.10296 13 4 C 1S -0.09958 -0.00550 0.00207 0.02661 0.04411 14 1PX 0.06424 0.04412 -0.01781 0.14642 0.11314 15 1PY 0.05519 -0.05106 -0.29051 0.02237 0.18238 16 1PZ -0.09872 0.07289 -0.24703 -0.25135 -0.18312 17 5 H 1S 0.14110 0.04153 -0.02442 0.18001 -0.18556 18 6 H 1S -0.14113 0.04156 -0.02462 -0.18101 -0.18420 19 7 C 1S 0.03416 -0.01715 -0.01053 -0.03505 -0.05837 20 1PX 0.03115 0.17929 0.21825 0.07774 0.14347 21 1PY 0.00628 0.04681 -0.24522 0.01438 0.19074 22 1PZ -0.10708 0.24154 -0.20764 -0.22408 -0.14673 23 8 H 1S 0.09833 -0.15927 0.06648 0.13877 0.12612 24 9 H 1S 0.01156 0.17563 0.02262 -0.02210 0.07010 25 10 C 1S -0.03415 -0.01703 -0.01053 0.03475 -0.05862 26 1PX -0.03149 0.17955 0.21803 -0.07718 0.14417 27 1PY 0.00609 -0.04699 0.24568 0.01352 -0.19052 28 1PZ 0.10705 0.24145 -0.20730 0.22297 -0.14885 29 11 H 1S -0.09828 -0.15927 0.06636 -0.13790 0.12723 30 12 H 1S -0.01182 0.17575 0.02275 0.02202 0.06994 31 13 H 1S 0.09694 0.00469 -0.02642 -0.28403 0.00669 32 14 H 1S -0.09702 0.00484 -0.02657 0.28395 0.00451 33 15 C 1S -0.18093 0.06138 0.02382 0.06222 -0.04933 34 1PX -0.19505 0.18863 0.07544 0.00107 -0.04460 35 1PY 0.11128 0.14520 0.07103 -0.01534 -0.28126 36 1PZ 0.22534 -0.20772 0.01174 -0.01477 -0.16324 37 16 H 1S -0.30394 0.09510 -0.01374 0.03452 0.18955 38 17 C 1S 0.18090 0.06147 0.02402 -0.06275 -0.04874 39 1PX 0.19483 0.18874 0.07555 -0.00148 -0.04477 40 1PY 0.11170 -0.14483 -0.07097 -0.01252 0.28159 41 1PZ -0.22514 -0.20819 0.01167 0.01308 -0.16303 42 18 H 1S 0.30387 0.09539 -0.01361 -0.03264 0.18993 43 19 O 1S 0.07564 0.13719 0.04718 -0.04468 -0.09125 44 1PX 0.26916 -0.22080 -0.06207 -0.01525 -0.01149 45 1PY -0.11721 -0.07413 -0.07446 0.12777 0.21871 46 1PZ -0.16619 0.25075 0.05337 -0.01561 -0.01350 47 20 O 1S -0.07571 0.13702 0.04699 0.04370 -0.09181 48 1PX -0.26888 -0.22124 -0.06215 0.01501 -0.01138 49 1PY -0.11733 0.07350 0.07402 0.12534 -0.22023 50 1PZ 0.16591 0.25081 0.05367 0.01566 -0.01377 51 21 C 1S 0.00004 -0.09145 -0.02494 0.00025 0.05314 52 1PX -0.00021 0.28156 -0.06764 0.00162 0.29761 53 1PY 0.32442 0.00023 0.00020 -0.07701 0.00054 54 1PZ 0.00038 0.06251 -0.04605 -0.00041 -0.05257 55 22 H 1S 0.00007 -0.25976 0.04673 -0.00099 -0.18399 56 23 H 1S 0.00014 0.02236 -0.05663 0.00002 0.01621 21 22 23 24 25 O O O O O Eigenvalues -- -0.49385 -0.48621 -0.46379 -0.46173 -0.44394 1 1 C 1S 0.02563 0.01417 0.02675 0.02879 -0.03404 2 1PX 0.02535 0.04259 -0.04385 0.23634 0.01060 3 1PY -0.24693 0.00583 -0.00504 0.15549 -0.01145 4 1PZ -0.10681 -0.01570 -0.07939 0.02119 -0.03196 5 2 C 1S -0.00742 0.01259 0.01452 0.01428 -0.04039 6 1PX -0.03202 0.06081 -0.11786 0.18114 -0.03865 7 1PY 0.05282 -0.05034 -0.18531 -0.04349 0.08187 8 1PZ -0.02001 0.02917 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0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.867931 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.867948 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.993889 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.825309 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.993817 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.825349 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.425789 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.425974 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.786554 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.871903 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.873672 Mulliken charges: 1 1 C -0.174662 2 C -0.096460 3 C -0.096878 4 C -0.174268 5 H 0.143326 6 H 0.143297 7 C -0.264609 8 H 0.129269 9 H 0.142185 10 C -0.264498 11 H 0.129260 12 H 0.142173 13 H 0.132069 14 H 0.132052 15 C 0.006111 16 H 0.174691 17 C 0.006183 18 H 0.174651 19 O -0.425789 20 O -0.425974 21 C 0.213446 22 H 0.128097 23 H 0.126328 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.031337 2 C 0.035592 3 C 0.035191 4 C -0.030971 7 C 0.006845 10 C 0.006935 15 C 0.180802 17 C 0.180834 19 O -0.425789 20 O -0.425974 21 C 0.467871 APT charges: 1 1 C -0.221051 2 C -0.033512 3 C -0.034127 4 C -0.220041 5 H 0.156555 6 H 0.156464 7 C -0.275310 8 H 0.120277 9 H 0.137784 10 C -0.275259 11 H 0.120275 12 H 0.137797 13 H 0.123923 14 H 0.124040 15 C 0.148113 16 H 0.159832 17 C 0.147096 18 H 0.160064 19 O -0.592666 20 O -0.592253 21 C 0.387588 22 H 0.104250 23 H 0.060214 Sum of APT charges = 0.00006 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.064495 2 C 0.090529 3 C 0.089796 4 C -0.063577 7 C -0.017249 10 C -0.017187 15 C 0.307945 17 C 0.307160 19 O -0.592666 20 O -0.592253 21 C 0.552052 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1531 Y= 0.0003 Z= -0.8205 Tot= 1.4152 N-N= 3.821405923301D+02 E-N=-6.880737408122D+02 KE=-3.752890312035D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.165563 -1.023684 2 O -1.086774 -1.118413 3 O -1.057416 -0.868342 4 O -0.964273 -0.969551 5 O -0.953677 -0.967535 6 O -0.944926 -0.984037 7 O -0.867811 -0.803183 8 O -0.801069 -0.735988 9 O -0.787713 -0.817668 10 O -0.765502 -0.794921 11 O -0.658269 -0.633348 12 O -0.634237 -0.606766 13 O -0.621554 -0.602758 14 O -0.602487 -0.640954 15 O -0.583671 -0.555581 16 O -0.567803 -0.543472 17 O -0.552643 -0.507346 18 O -0.528802 -0.499503 19 O -0.502937 -0.527589 20 O -0.499281 -0.493955 21 O -0.493850 -0.487840 22 O -0.486208 -0.342738 23 O -0.463794 -0.415792 24 O -0.461727 -0.470805 25 O -0.443940 -0.403969 26 O -0.429388 -0.448085 27 O -0.423914 -0.445386 28 O -0.388789 -0.382052 29 O -0.308450 -0.370850 30 O -0.298958 -0.302338 31 V 0.016326 -0.300366 32 V 0.017881 -0.285237 33 V 0.061141 -0.190745 34 V 0.083463 -0.151130 35 V 0.089342 -0.257392 36 V 0.113456 -0.133734 37 V 0.143964 -0.214546 38 V 0.148815 -0.227469 39 V 0.162428 -0.159822 40 V 0.168107 -0.154133 41 V 0.173745 -0.219007 42 V 0.184887 -0.270747 43 V 0.185579 -0.196650 44 V 0.188630 -0.267240 45 V 0.192292 -0.245690 46 V 0.199764 -0.226003 47 V 0.207498 -0.259818 48 V 0.208363 -0.240235 49 V 0.212162 -0.257049 50 V 0.217985 -0.270275 51 V 0.219140 -0.261647 52 V 0.227082 -0.263245 53 V 0.230032 -0.261824 54 V 0.236028 -0.243491 55 V 0.239532 -0.246724 56 V 0.241072 -0.215545 Total kinetic energy from orbitals=-3.752890312035D+01 Exact polarizability: 83.334 -0.007 86.558 2.902 0.019 76.886 Approx polarizability: 57.133 -0.009 83.071 0.867 0.027 68.596 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 --- -936.0837 -2.0937 -1.4364 -0.0234 0.0893 0.6696 Low frequencies --- 2.6008 77.0669 127.1935 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 14.3991064 6.6542164 9.7279806 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 -- -936.0837 77.0668 127.1934 Red. masses -- 6.6525 3.9373 4.6137 Frc consts -- 3.4345 0.0138 0.0440 IR Inten -- 0.6458 0.0855 0.2474 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.11 -0.06 0.09 0.12 -0.01 0.05 0.04 0.05 2 6 0.23 0.07 0.24 0.16 0.06 -0.01 0.20 0.10 0.16 3 6 0.23 -0.07 0.24 -0.16 0.06 0.01 -0.20 0.10 -0.16 4 6 0.03 -0.11 -0.06 -0.09 0.12 0.01 -0.05 0.04 -0.05 5 1 -0.20 -0.05 -0.08 0.16 0.19 -0.01 0.05 0.01 0.08 6 1 -0.20 0.05 -0.08 -0.16 0.19 0.01 -0.05 0.01 -0.08 7 6 -0.01 0.00 0.00 0.03 -0.08 -0.08 0.13 0.06 0.12 8 1 -0.07 0.01 0.01 -0.09 -0.18 -0.11 0.22 0.23 0.17 9 1 0.03 -0.02 -0.06 0.09 -0.07 -0.24 0.17 -0.16 0.20 10 6 -0.01 0.00 0.00 -0.03 -0.08 0.08 -0.13 0.06 -0.12 11 1 -0.07 -0.01 0.01 0.09 -0.18 0.11 -0.22 0.23 -0.17 12 1 0.03 0.02 -0.06 -0.09 -0.07 0.24 -0.17 -0.16 -0.20 13 1 0.03 -0.02 0.00 -0.26 0.07 0.04 -0.18 0.09 -0.14 14 1 0.03 0.02 0.00 0.26 0.07 -0.04 0.18 0.09 0.14 15 6 -0.24 0.13 -0.22 0.05 0.07 -0.05 0.04 -0.12 0.08 16 1 0.28 -0.13 0.30 0.08 0.18 -0.15 -0.16 -0.12 -0.03 17 6 -0.24 -0.13 -0.22 -0.05 0.07 0.05 -0.04 -0.12 -0.08 18 1 0.28 0.13 0.30 -0.08 0.18 0.15 0.16 -0.12 0.03 19 8 0.00 -0.01 0.01 0.03 -0.06 -0.16 -0.01 -0.06 0.11 20 8 0.00 0.01 0.01 -0.03 -0.06 0.16 0.01 -0.06 -0.11 21 6 -0.02 0.00 0.01 0.00 -0.17 0.00 0.00 -0.02 0.00 22 1 -0.02 0.00 0.01 0.00 -0.15 0.00 0.00 -0.04 0.00 23 1 0.00 0.00 0.01 0.00 -0.30 0.00 0.00 0.11 0.00 4 5 6 A A A Frequencies -- 158.5920 182.4391 203.9575 Red. masses -- 2.9484 2.2861 3.5202 Frc consts -- 0.0437 0.0448 0.0863 IR Inten -- 3.2268 0.0948 7.7987 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.00 -0.06 -0.05 0.07 -0.04 0.13 0.00 0.12 2 6 -0.05 0.00 -0.03 -0.05 0.01 -0.08 -0.01 0.00 0.07 3 6 -0.05 0.00 -0.03 0.05 0.01 0.08 -0.01 0.00 0.07 4 6 -0.14 0.00 -0.06 0.05 0.07 0.04 0.13 0.00 0.12 5 1 -0.20 0.00 -0.10 -0.12 0.09 -0.09 0.25 0.00 0.19 6 1 -0.20 0.00 -0.10 0.12 0.09 0.09 0.25 0.00 0.19 7 6 0.01 0.00 0.05 0.09 -0.01 0.10 -0.08 0.00 -0.02 8 1 0.09 0.00 0.05 0.39 0.13 0.14 -0.17 0.00 -0.02 9 1 -0.02 0.00 0.13 0.03 -0.17 0.40 -0.05 0.00 -0.10 10 6 0.01 0.00 0.05 -0.09 -0.01 -0.10 -0.08 0.00 -0.02 11 1 0.09 0.00 0.05 -0.39 0.13 -0.14 -0.16 0.00 -0.02 12 1 -0.02 0.00 0.13 -0.03 -0.17 -0.40 -0.05 0.00 -0.10 13 1 -0.05 0.00 -0.05 0.07 0.00 0.15 -0.04 0.01 0.09 14 1 -0.05 0.00 -0.05 -0.07 0.00 -0.15 -0.04 -0.01 0.09 15 6 -0.01 0.00 -0.09 -0.04 -0.02 -0.03 0.02 0.00 0.00 16 1 -0.04 0.00 -0.10 0.02 -0.04 0.01 0.08 0.00 0.02 17 6 -0.01 0.00 -0.09 0.04 -0.02 0.03 0.02 0.00 0.00 18 1 -0.04 0.00 -0.10 -0.02 -0.04 -0.01 0.08 0.00 0.02 19 8 0.05 0.01 0.00 -0.07 -0.02 -0.10 -0.10 0.01 -0.19 20 8 0.05 -0.01 0.00 0.07 -0.02 0.10 -0.10 -0.01 -0.19 21 6 0.22 0.00 0.21 0.00 -0.03 0.00 0.11 0.00 0.08 22 1 0.12 0.00 0.54 0.00 0.06 0.00 -0.01 0.00 0.47 23 1 0.56 0.00 0.16 0.00 -0.13 0.00 0.52 0.00 0.02 7 8 9 A A A Frequencies -- 224.7411 256.3739 359.3532 Red. masses -- 4.4983 4.4625 2.9003 Frc consts -- 0.1339 0.1728 0.2207 IR Inten -- 0.0085 6.4267 2.7741 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.02 0.04 0.00 -0.09 0.15 0.00 0.05 2 6 0.01 0.04 0.04 0.08 -0.01 -0.08 -0.11 -0.02 -0.06 3 6 -0.01 0.04 -0.04 0.08 0.01 -0.08 -0.11 0.02 -0.06 4 6 -0.02 0.00 -0.02 0.04 0.00 -0.09 0.15 0.00 0.05 5 1 0.05 -0.01 0.05 -0.01 0.00 -0.12 0.32 0.00 0.15 6 1 -0.05 -0.01 -0.05 -0.01 0.00 -0.12 0.32 0.00 0.15 7 6 -0.06 0.11 -0.08 0.22 0.00 0.08 0.01 0.00 0.10 8 1 -0.28 0.00 -0.10 0.39 0.00 0.08 0.21 0.01 0.09 9 1 -0.03 0.24 -0.29 0.15 0.00 0.26 -0.06 -0.01 0.30 10 6 0.06 0.11 0.08 0.22 0.00 0.08 0.01 0.00 0.10 11 1 0.28 0.01 0.10 0.39 0.00 0.08 0.21 -0.01 0.09 12 1 0.03 0.24 0.29 0.15 0.00 0.26 -0.06 0.01 0.30 13 1 0.06 0.04 -0.06 0.08 0.01 -0.12 -0.27 0.05 -0.14 14 1 -0.06 0.04 0.06 0.08 -0.01 -0.12 -0.27 -0.05 -0.14 15 6 -0.07 -0.17 0.01 -0.08 0.00 0.09 -0.10 0.01 -0.15 16 1 -0.13 -0.24 0.05 -0.06 0.01 0.09 -0.12 -0.01 -0.14 17 6 0.07 -0.17 -0.01 -0.08 0.00 0.09 -0.10 -0.01 -0.15 18 1 0.13 -0.24 -0.05 -0.06 -0.01 0.09 -0.12 0.01 -0.14 19 8 -0.24 -0.02 -0.12 -0.19 0.01 -0.06 0.03 -0.01 0.04 20 8 0.24 -0.02 0.12 -0.20 -0.01 -0.06 0.03 0.01 0.04 21 6 0.00 0.06 0.00 -0.10 0.00 0.09 -0.01 0.00 -0.02 22 1 0.00 0.30 0.00 -0.16 0.00 0.29 0.02 0.00 -0.10 23 1 0.00 -0.07 0.00 0.11 0.00 0.06 -0.08 0.00 -0.01 10 11 12 A A A Frequencies -- 456.2492 527.1974 535.0043 Red. masses -- 2.5009 5.0135 4.4473 Frc consts -- 0.3067 0.8210 0.7500 IR Inten -- 0.5442 1.2033 1.6765 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 0.02 0.08 -0.02 0.14 0.17 0.13 -0.11 -0.06 2 6 -0.07 -0.02 -0.05 -0.11 0.03 0.10 0.00 -0.05 -0.08 3 6 0.07 -0.02 0.05 0.11 0.03 -0.10 0.00 -0.05 0.08 4 6 -0.19 0.02 -0.08 0.02 0.14 -0.17 -0.12 -0.11 0.06 5 1 0.56 0.08 0.25 0.12 0.04 0.30 0.28 -0.02 -0.01 6 1 -0.56 0.08 -0.25 -0.12 0.04 -0.30 -0.28 -0.02 0.01 7 6 0.00 0.03 0.01 -0.16 -0.18 0.12 0.06 0.09 -0.04 8 1 0.12 0.05 0.01 -0.19 -0.13 0.14 0.20 0.11 -0.03 9 1 -0.05 0.02 0.14 -0.19 -0.14 0.17 0.02 0.06 0.09 10 6 0.00 0.03 -0.01 0.16 -0.18 -0.12 -0.06 0.09 0.04 11 1 -0.12 0.05 -0.01 0.19 -0.13 -0.14 -0.20 0.11 0.03 12 1 0.05 0.02 -0.14 0.19 -0.14 -0.17 -0.02 0.06 -0.09 13 1 0.07 -0.01 0.02 0.06 0.01 0.08 0.17 -0.07 0.05 14 1 -0.07 -0.01 -0.02 -0.06 0.01 -0.08 -0.17 -0.07 -0.05 15 6 -0.09 -0.01 -0.08 0.12 -0.01 0.13 0.21 0.01 0.23 16 1 -0.02 -0.03 -0.01 0.14 -0.05 0.16 0.28 -0.05 0.29 17 6 0.09 -0.01 0.08 -0.12 -0.01 -0.13 -0.21 0.01 -0.23 18 1 0.02 -0.03 0.01 -0.14 -0.05 -0.16 -0.28 -0.05 -0.29 19 8 0.02 -0.02 0.03 -0.02 0.03 -0.05 -0.01 0.05 -0.08 20 8 -0.02 -0.02 -0.03 0.02 0.03 0.05 0.01 0.05 0.08 21 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 22 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.04 0.00 23 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 569.9103 695.6776 769.0937 Red. masses -- 5.8597 6.8212 1.2592 Frc consts -- 1.1214 1.9450 0.4388 IR Inten -- 3.3529 0.4107 16.2974 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.03 -0.20 0.00 0.00 0.00 0.00 -0.01 -0.01 2 6 -0.04 0.34 -0.02 0.00 0.02 0.01 0.00 0.04 0.00 3 6 -0.04 -0.34 -0.02 0.00 -0.02 0.01 0.00 -0.04 0.00 4 6 0.10 -0.02 -0.20 0.00 0.00 0.00 0.00 0.01 -0.01 5 1 0.10 -0.19 -0.05 0.03 -0.01 0.02 0.08 -0.02 0.04 6 1 0.10 0.19 -0.05 0.03 0.01 0.02 0.08 0.02 0.04 7 6 -0.15 0.04 0.12 -0.01 0.00 0.01 0.05 0.00 0.08 8 1 0.07 -0.04 0.08 -0.03 -0.01 0.00 -0.36 -0.26 -0.02 9 1 -0.13 -0.12 0.23 0.00 0.00 -0.02 0.10 0.25 -0.35 10 6 -0.15 -0.04 0.12 -0.01 0.00 0.01 0.05 0.00 0.08 11 1 0.07 0.04 0.08 -0.02 0.01 0.00 -0.36 0.26 -0.02 12 1 -0.13 0.12 0.23 0.00 0.00 -0.02 0.10 -0.25 -0.35 13 1 -0.03 -0.33 0.03 0.04 -0.03 0.05 0.05 -0.04 0.02 14 1 -0.03 0.33 0.03 0.04 0.03 0.05 0.05 0.04 0.02 15 6 0.06 0.00 0.09 0.14 0.03 -0.13 -0.01 -0.02 -0.02 16 1 0.12 0.02 0.10 -0.16 -0.32 0.08 -0.20 0.07 -0.20 17 6 0.06 0.00 0.09 0.14 -0.03 -0.13 -0.01 0.02 -0.02 18 1 0.12 -0.02 0.10 -0.16 0.32 0.08 -0.20 -0.07 -0.20 19 8 0.01 0.00 -0.01 0.00 0.37 0.00 -0.01 -0.01 0.00 20 8 0.01 0.00 -0.01 0.00 -0.37 0.00 -0.01 0.01 0.00 21 6 0.01 0.00 -0.01 -0.22 0.00 0.18 0.00 0.00 0.00 22 1 0.01 0.00 0.00 -0.22 0.00 0.12 0.00 0.00 0.00 23 1 0.02 0.00 -0.01 -0.43 0.00 0.22 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 778.1676 788.7146 824.0772 Red. masses -- 5.5393 1.1473 2.2543 Frc consts -- 1.9763 0.4205 0.9020 IR Inten -- 1.1543 50.1486 16.0481 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 -0.06 -0.06 -0.01 -0.01 0.02 -0.06 -0.12 2 6 -0.04 0.07 -0.02 0.02 0.02 0.01 -0.03 0.11 -0.03 3 6 0.04 0.07 0.02 0.02 -0.02 0.01 0.03 0.11 0.03 4 6 0.00 -0.04 0.06 -0.06 0.01 -0.01 -0.02 -0.06 0.12 5 1 0.10 -0.04 0.01 0.40 0.06 0.20 0.19 -0.02 -0.03 6 1 -0.10 -0.04 -0.01 0.40 -0.06 0.20 -0.19 -0.02 0.03 7 6 -0.05 -0.03 0.00 0.00 -0.01 -0.02 -0.09 -0.04 0.01 8 1 0.05 -0.04 0.00 0.11 0.07 0.01 0.11 -0.05 0.00 9 1 -0.09 -0.03 0.11 -0.01 -0.08 0.10 -0.15 -0.05 0.22 10 6 0.05 -0.03 0.00 0.00 0.01 -0.02 0.09 -0.04 -0.01 11 1 -0.05 -0.04 0.00 0.11 -0.07 0.01 -0.10 -0.05 0.00 12 1 0.09 -0.03 -0.11 -0.01 0.08 0.10 0.15 -0.05 -0.22 13 1 -0.28 0.13 -0.24 0.40 -0.09 0.25 -0.21 0.16 -0.19 14 1 0.27 0.13 0.23 0.40 0.09 0.25 0.22 0.16 0.19 15 6 -0.11 0.25 0.17 -0.02 -0.02 -0.03 0.08 -0.07 -0.04 16 1 -0.16 0.26 0.14 -0.11 0.01 -0.10 -0.27 0.10 -0.36 17 6 0.11 0.25 -0.17 -0.02 0.02 -0.03 -0.08 -0.07 0.04 18 1 0.16 0.26 -0.13 -0.11 -0.01 -0.10 0.26 0.10 0.36 19 8 -0.16 -0.14 0.09 -0.01 -0.01 0.01 0.01 0.03 -0.01 20 8 0.16 -0.14 -0.09 0.00 0.01 0.01 -0.01 0.03 0.01 21 6 0.00 -0.17 0.00 0.00 0.00 0.00 0.00 0.03 0.00 22 1 0.00 0.17 0.00 0.00 0.00 -0.01 0.00 0.02 0.00 23 1 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.03 0.00 19 20 21 A A A Frequencies -- 860.7951 862.1764 931.7814 Red. masses -- 1.3624 1.1651 1.6621 Frc consts -- 0.5948 0.5103 0.8502 IR Inten -- 18.3868 14.0907 1.7924 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 -0.04 -0.05 0.01 -0.03 -0.11 0.04 0.03 2 6 0.00 0.07 0.00 -0.03 -0.03 -0.02 -0.01 -0.08 -0.01 3 6 -0.01 0.08 -0.01 -0.03 0.01 -0.02 0.01 -0.08 0.01 4 6 -0.01 -0.04 0.04 -0.04 -0.01 -0.04 0.11 0.04 -0.03 5 1 0.06 -0.05 0.00 0.34 0.06 0.15 0.27 0.07 0.21 6 1 0.03 -0.06 0.04 0.35 -0.04 0.15 -0.26 0.07 -0.21 7 6 -0.02 -0.02 0.02 0.02 -0.01 0.01 0.02 0.04 -0.06 8 1 -0.03 -0.03 0.01 -0.08 -0.11 -0.03 0.16 0.07 -0.05 9 1 -0.01 -0.04 0.02 -0.01 0.15 -0.08 -0.04 0.06 0.08 10 6 0.02 -0.02 -0.01 0.02 0.01 0.02 -0.02 0.03 0.06 11 1 0.00 0.00 -0.02 -0.08 0.12 -0.03 -0.16 0.07 0.05 12 1 0.01 -0.07 -0.04 -0.01 -0.13 -0.08 0.04 0.06 -0.08 13 1 -0.19 0.11 -0.15 -0.07 0.03 -0.09 -0.49 0.03 -0.27 14 1 0.17 0.10 0.13 -0.12 -0.05 -0.12 0.48 0.03 0.26 15 6 -0.06 -0.01 -0.02 0.01 0.03 0.02 0.01 -0.02 0.01 16 1 0.44 -0.28 0.47 0.30 -0.13 0.31 0.04 -0.01 0.01 17 6 0.06 -0.01 0.03 -0.01 -0.02 0.01 -0.01 -0.02 -0.01 18 1 -0.35 -0.23 -0.38 0.40 0.19 0.41 -0.05 -0.01 -0.02 19 8 0.03 0.01 -0.02 0.01 0.00 0.00 0.01 0.00 -0.01 20 8 -0.03 0.01 0.02 0.01 0.00 0.00 -0.01 0.00 0.01 21 6 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.02 0.00 22 1 0.00 -0.06 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 23 1 0.00 -0.04 0.00 0.01 0.01 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 945.5571 958.4799 970.0138 Red. masses -- 1.4368 1.4857 2.0521 Frc consts -- 0.7569 0.8041 1.1377 IR Inten -- 0.0787 0.0000 56.4880 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.01 -0.01 -0.10 -0.02 -0.06 0.00 0.00 0.01 2 6 -0.03 -0.06 -0.05 0.00 0.04 0.01 0.00 0.00 0.00 3 6 -0.03 0.05 -0.05 0.00 0.04 -0.01 0.00 0.00 0.00 4 6 0.07 0.01 -0.01 0.10 -0.02 0.06 0.00 0.00 -0.01 5 1 -0.24 -0.01 -0.17 0.50 0.01 0.25 -0.01 0.00 0.00 6 1 -0.25 0.01 -0.18 -0.50 0.01 -0.25 0.01 0.00 0.00 7 6 -0.04 -0.06 0.05 0.05 -0.01 0.05 0.00 0.00 -0.01 8 1 -0.05 -0.16 0.00 -0.18 -0.05 0.03 0.04 -0.01 -0.02 9 1 -0.08 0.08 0.03 0.14 -0.04 -0.20 -0.02 0.01 0.02 10 6 -0.04 0.06 0.05 -0.05 -0.01 -0.05 0.00 0.00 0.01 11 1 -0.05 0.16 0.00 0.18 -0.05 -0.03 -0.04 -0.01 0.02 12 1 -0.08 -0.08 0.03 -0.14 -0.04 0.20 0.02 0.01 -0.02 13 1 0.46 -0.05 0.22 0.22 -0.02 0.16 -0.03 0.01 -0.03 14 1 0.46 0.05 0.22 -0.22 -0.02 -0.16 0.03 0.01 0.03 15 6 -0.01 -0.01 -0.02 -0.01 0.01 0.00 -0.04 -0.01 0.02 16 1 0.12 -0.17 0.20 -0.02 -0.01 0.01 -0.39 -0.30 0.14 17 6 -0.01 0.01 -0.02 0.01 0.01 0.00 0.04 0.00 -0.02 18 1 0.12 0.17 0.20 0.02 -0.01 -0.01 0.39 -0.30 -0.14 19 8 -0.01 -0.01 0.01 0.00 0.01 0.00 -0.01 0.12 0.00 20 8 -0.01 0.01 0.01 0.00 0.01 0.00 0.01 0.12 0.00 21 6 0.02 0.00 -0.01 0.00 -0.02 0.00 0.00 -0.22 0.00 22 1 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 -0.63 0.00 23 1 0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 0.04 0.00 25 26 27 A A A Frequencies -- 992.3982 997.4110 1006.3350 Red. masses -- 1.4932 2.3952 1.6743 Frc consts -- 0.8665 1.4039 0.9990 IR Inten -- 0.7629 4.0092 0.6895 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 -0.02 0.04 0.05 0.01 -0.03 2 6 -0.01 0.01 0.00 -0.10 0.07 0.02 -0.03 -0.06 -0.05 3 6 -0.01 -0.01 0.00 -0.10 -0.07 0.02 0.03 -0.06 0.05 4 6 0.00 0.00 0.00 0.01 0.02 0.04 -0.05 0.02 0.03 5 1 -0.02 -0.01 0.01 -0.17 -0.13 0.03 -0.02 0.18 -0.17 6 1 -0.02 0.01 0.01 -0.17 0.13 0.03 0.01 0.18 0.17 7 6 0.01 0.02 -0.01 0.11 0.15 -0.08 0.01 0.01 0.14 8 1 0.01 0.02 -0.01 0.08 0.12 -0.06 -0.42 0.12 0.16 9 1 0.01 0.02 -0.01 0.03 0.22 -0.06 0.08 0.12 -0.20 10 6 0.01 -0.02 -0.01 0.11 -0.15 -0.08 -0.01 0.01 -0.14 11 1 0.01 -0.02 -0.01 0.07 -0.12 -0.06 0.42 0.12 -0.16 12 1 0.01 -0.02 -0.01 0.04 -0.22 -0.06 -0.08 0.12 0.20 13 1 -0.01 -0.01 0.05 -0.03 -0.13 0.44 -0.33 0.02 -0.12 14 1 -0.01 0.01 0.05 -0.03 0.12 0.44 0.33 0.02 0.13 15 6 0.02 0.00 -0.01 -0.01 -0.02 -0.04 0.02 -0.01 0.00 16 1 -0.02 -0.07 0.04 0.08 -0.20 0.18 -0.01 0.01 -0.03 17 6 0.02 0.00 -0.01 -0.01 0.02 -0.04 -0.02 -0.01 0.00 18 1 -0.02 0.07 0.04 0.08 0.20 0.18 0.01 0.01 0.03 19 8 0.02 0.00 0.05 -0.03 -0.02 0.01 -0.01 0.01 0.00 20 8 0.02 0.00 0.05 -0.03 0.02 0.01 0.01 0.01 0.00 21 6 -0.12 0.00 -0.14 0.05 0.00 0.01 0.00 -0.01 0.00 22 1 -0.31 0.00 0.64 0.08 0.00 -0.14 0.00 -0.04 0.00 23 1 0.63 0.00 -0.19 -0.12 0.00 0.03 0.00 0.05 0.00 28 29 30 A A A Frequencies -- 1036.7795 1043.7072 1049.4098 Red. masses -- 1.1221 1.7904 2.1144 Frc consts -- 0.7107 1.1491 1.3719 IR Inten -- 4.8412 35.4819 12.8435 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 0.00 0.03 -0.01 0.06 2 6 -0.01 0.00 0.00 -0.03 0.00 0.00 -0.13 0.08 -0.03 3 6 0.01 0.00 0.00 -0.03 0.00 0.00 0.13 0.08 0.03 4 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.03 -0.01 -0.06 5 1 -0.01 0.00 0.00 -0.04 -0.02 -0.01 -0.19 -0.29 0.13 6 1 0.01 0.00 0.00 -0.04 0.02 -0.01 0.19 -0.29 -0.13 7 6 0.01 0.00 0.00 0.01 0.01 -0.01 0.13 -0.01 -0.01 8 1 -0.01 -0.01 0.00 0.02 -0.04 -0.03 0.01 -0.27 -0.10 9 1 0.01 0.00 -0.02 -0.04 0.11 0.01 0.22 -0.11 -0.25 10 6 -0.01 0.00 0.00 0.01 -0.01 -0.01 -0.13 -0.01 0.01 11 1 0.01 -0.01 0.00 0.02 0.04 -0.03 -0.01 -0.27 0.10 12 1 -0.01 0.00 0.02 -0.04 -0.11 0.01 -0.22 -0.11 0.25 13 1 -0.03 0.01 -0.03 0.09 -0.03 0.11 -0.14 0.12 -0.19 14 1 0.03 0.01 0.03 0.09 0.03 0.11 0.14 0.12 0.19 15 6 -0.02 0.00 0.03 0.00 0.03 -0.01 0.00 -0.02 0.04 16 1 -0.17 -0.09 0.04 0.40 0.42 -0.21 -0.11 0.04 -0.08 17 6 0.02 0.00 -0.03 0.00 -0.03 -0.01 0.00 -0.02 -0.04 18 1 0.17 -0.09 -0.04 0.41 -0.42 -0.22 0.11 0.04 0.08 19 8 0.04 0.02 0.01 0.05 -0.05 -0.03 0.02 -0.01 -0.03 20 8 -0.04 0.02 -0.01 0.05 0.05 -0.03 -0.02 -0.01 0.03 21 6 0.00 -0.02 0.00 -0.18 0.00 0.14 0.00 0.05 0.00 22 1 0.00 0.56 0.00 -0.15 0.00 0.15 0.00 -0.14 0.00 23 1 0.00 -0.77 0.00 -0.13 0.00 0.11 0.00 0.10 0.00 31 32 33 A A A Frequencies -- 1064.7050 1091.6350 1111.7087 Red. masses -- 3.9903 2.7108 1.7739 Frc consts -- 2.6651 1.9033 1.2917 IR Inten -- 0.2482 21.4317 15.6219 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.03 0.00 -0.03 -0.02 0.02 -0.07 -0.08 2 6 -0.04 0.02 -0.01 0.03 -0.01 -0.01 0.01 -0.08 -0.01 3 6 0.04 0.02 0.01 0.03 0.01 -0.01 0.01 0.08 -0.01 4 6 -0.01 0.00 -0.03 0.00 0.03 -0.02 0.02 0.07 -0.08 5 1 -0.08 -0.14 0.08 0.04 0.01 -0.03 0.07 -0.02 -0.08 6 1 0.08 -0.14 -0.08 0.04 -0.01 -0.03 0.07 0.02 -0.08 7 6 0.05 0.00 -0.02 -0.02 0.00 0.04 -0.02 0.06 0.06 8 1 0.03 -0.08 -0.04 -0.15 0.21 0.12 -0.26 0.33 0.17 9 1 0.08 -0.07 -0.06 0.18 -0.34 -0.13 0.12 -0.20 -0.07 10 6 -0.05 0.00 0.02 -0.02 0.00 0.04 -0.02 -0.06 0.06 11 1 -0.03 -0.08 0.04 -0.15 -0.21 0.12 -0.26 -0.34 0.17 12 1 -0.08 -0.07 0.07 0.18 0.34 -0.13 0.12 0.20 -0.07 13 1 -0.06 0.03 -0.02 -0.13 0.03 0.02 -0.15 0.06 0.37 14 1 0.06 0.03 0.02 -0.13 -0.03 0.02 -0.14 -0.06 0.37 15 6 0.18 0.02 -0.18 0.13 -0.03 -0.11 -0.06 0.01 0.04 16 1 0.38 -0.09 0.09 -0.04 -0.34 0.11 0.09 0.13 -0.01 17 6 -0.18 0.02 0.18 0.13 0.03 -0.11 -0.06 -0.01 0.04 18 1 -0.38 -0.09 -0.09 -0.05 0.33 0.11 0.09 -0.13 -0.01 19 8 -0.13 0.05 0.11 -0.06 -0.14 0.02 0.03 0.05 -0.01 20 8 0.13 0.05 -0.11 -0.06 0.14 0.02 0.03 -0.05 -0.01 21 6 0.00 -0.21 0.00 -0.10 0.00 0.10 0.02 0.00 -0.02 22 1 0.00 0.56 0.00 -0.09 0.00 0.10 0.02 0.00 -0.03 23 1 0.00 -0.03 0.00 -0.22 0.00 0.10 0.07 0.00 -0.03 34 35 36 A A A Frequencies -- 1140.7024 1141.6744 1167.4102 Red. masses -- 1.3701 1.1135 2.5704 Frc consts -- 1.0504 0.8551 2.0640 IR Inten -- 4.6106 1.6787 184.5381 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 -0.04 0.00 0.00 0.00 0.00 0.02 0.01 2 6 0.07 -0.05 0.02 0.02 0.00 0.01 -0.01 0.01 -0.01 3 6 0.07 0.05 0.02 -0.02 0.00 -0.01 -0.01 -0.01 -0.01 4 6 0.00 0.04 -0.04 0.00 0.00 0.00 0.00 -0.02 0.01 5 1 0.08 0.11 -0.09 0.00 -0.01 0.01 -0.01 0.06 -0.03 6 1 0.08 -0.11 -0.09 0.00 -0.01 -0.01 -0.01 -0.06 -0.03 7 6 -0.05 0.04 0.00 0.03 0.00 0.06 0.01 0.02 0.00 8 1 0.13 -0.26 -0.11 0.09 -0.41 -0.11 -0.05 0.06 0.02 9 1 -0.23 0.33 0.21 -0.18 0.50 0.11 0.00 0.00 0.03 10 6 -0.05 -0.04 0.00 -0.03 0.00 -0.06 0.01 -0.02 0.00 11 1 0.13 0.26 -0.11 -0.09 -0.42 0.11 -0.05 -0.06 0.02 12 1 -0.23 -0.33 0.21 0.18 0.50 -0.11 0.00 0.00 0.03 13 1 -0.25 0.06 0.26 -0.05 -0.01 0.08 0.06 -0.01 -0.07 14 1 -0.25 -0.06 0.26 0.05 -0.01 -0.08 0.06 0.01 -0.07 15 6 0.03 0.00 0.00 0.00 0.00 0.00 -0.08 -0.01 0.07 16 1 -0.15 -0.06 -0.03 0.01 -0.01 0.02 -0.47 -0.38 0.22 17 6 0.03 0.00 0.00 0.00 0.00 0.00 -0.08 0.01 0.07 18 1 -0.15 0.06 -0.03 -0.01 -0.01 -0.02 -0.47 0.38 0.22 19 8 -0.01 -0.02 0.00 0.00 0.00 0.00 0.14 -0.04 -0.11 20 8 -0.01 0.02 0.00 0.00 0.00 0.00 0.14 0.04 -0.11 21 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.13 0.00 0.10 22 1 -0.01 0.00 0.01 0.00 0.01 0.00 -0.03 0.00 -0.07 23 1 -0.03 0.00 0.01 0.00 0.01 0.00 0.07 0.00 0.04 37 38 39 A A A Frequencies -- 1173.5267 1190.3243 1192.2728 Red. masses -- 1.2154 1.0330 1.3285 Frc consts -- 0.9862 0.8624 1.1127 IR Inten -- 4.0184 0.0070 3.4734 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.05 0.01 -0.01 0.00 0.00 0.00 0.00 2 6 0.00 0.03 -0.03 0.01 0.01 -0.02 0.00 0.01 0.00 3 6 0.00 -0.03 -0.03 -0.01 0.01 0.02 0.00 0.01 0.00 4 6 0.00 -0.04 0.05 -0.01 -0.01 0.00 0.00 0.00 0.00 5 1 0.07 0.61 -0.30 -0.05 -0.31 0.16 -0.01 -0.06 0.03 6 1 0.07 -0.61 -0.30 0.05 -0.31 -0.16 0.01 -0.06 -0.03 7 6 -0.01 0.06 0.02 -0.02 0.01 0.00 0.00 0.00 0.00 8 1 0.00 0.01 0.00 -0.03 0.18 0.06 -0.01 0.00 0.00 9 1 0.05 -0.05 -0.05 -0.03 0.06 -0.01 -0.01 0.01 0.01 10 6 -0.01 -0.06 0.02 0.02 0.01 0.00 0.00 0.00 0.00 11 1 0.00 -0.01 0.00 0.03 0.18 -0.06 0.01 0.00 0.00 12 1 0.05 0.05 -0.05 0.03 0.06 0.01 0.01 0.01 -0.01 13 1 0.04 -0.04 -0.02 -0.30 0.00 0.49 -0.03 0.01 0.05 14 1 0.04 0.04 -0.02 0.30 0.00 -0.49 0.03 0.01 -0.05 15 6 -0.01 0.00 0.00 0.00 0.01 0.00 -0.05 -0.06 0.04 16 1 0.07 0.03 0.00 -0.06 -0.03 0.01 0.37 0.39 -0.20 17 6 -0.01 0.00 0.00 0.00 0.01 0.00 0.05 -0.06 -0.04 18 1 0.07 -0.03 0.00 0.06 -0.03 -0.01 -0.37 0.39 0.20 19 8 -0.01 0.01 0.01 0.00 -0.01 0.00 -0.03 0.05 0.03 20 8 -0.01 -0.01 0.01 0.00 -0.01 0.00 0.03 0.05 -0.03 21 6 0.01 0.00 -0.01 0.00 0.01 0.00 0.00 -0.04 0.00 22 1 0.01 0.00 -0.01 0.00 0.02 0.00 0.00 -0.35 0.00 23 1 0.01 0.00 0.00 0.00 0.03 0.00 0.00 -0.42 0.00 40 41 42 A A A Frequencies -- 1201.4143 1269.9944 1276.9313 Red. masses -- 1.1078 1.1119 1.5429 Frc consts -- 0.9421 1.0567 1.4822 IR Inten -- 1.8947 15.8613 4.3986 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.02 0.00 0.00 0.00 -0.01 0.00 0.01 2 6 0.00 -0.02 0.01 0.00 -0.01 0.00 0.02 -0.03 -0.02 3 6 0.00 0.02 0.01 0.00 -0.01 0.00 0.02 0.03 -0.02 4 6 0.01 -0.02 -0.02 0.00 0.00 0.00 -0.01 0.00 0.01 5 1 0.02 0.01 -0.01 0.00 0.00 0.00 -0.02 -0.15 0.10 6 1 0.02 -0.01 -0.01 0.00 0.00 0.00 -0.02 0.15 0.10 7 6 0.00 0.04 0.00 0.04 0.04 -0.04 -0.01 0.15 0.00 8 1 -0.23 0.37 0.14 -0.46 -0.18 -0.07 -0.24 -0.34 -0.14 9 1 -0.19 0.34 0.17 -0.07 -0.21 0.44 0.02 -0.30 0.27 10 6 0.00 -0.04 0.00 -0.04 0.04 0.04 -0.01 -0.15 0.00 11 1 -0.23 -0.37 0.14 0.46 -0.18 0.07 -0.24 0.34 -0.14 12 1 -0.19 -0.34 0.17 0.07 -0.21 -0.44 0.02 0.30 0.27 13 1 0.19 0.01 -0.25 -0.04 -0.01 0.06 0.18 0.02 -0.20 14 1 0.19 -0.01 -0.24 0.04 -0.01 -0.06 0.18 -0.02 -0.20 15 6 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.04 0.00 -0.03 -0.02 -0.01 0.00 0.04 0.01 0.00 17 6 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.04 0.00 -0.03 0.02 -0.01 0.00 0.04 -0.01 0.00 19 8 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 8 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 22 1 0.00 0.00 0.02 0.00 0.00 0.00 -0.02 0.00 0.09 23 1 -0.03 0.00 0.00 0.00 0.00 0.00 -0.09 0.00 0.01 43 44 45 A A A Frequencies -- 1285.3348 1287.3880 1301.8246 Red. masses -- 1.4473 1.1222 1.5248 Frc consts -- 1.4088 1.0958 1.5225 IR Inten -- 39.2564 2.5170 9.8405 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 0.03 -0.01 2 6 0.03 -0.03 -0.02 0.00 0.00 0.00 0.03 -0.01 -0.03 3 6 0.03 0.03 -0.02 0.00 0.00 0.00 -0.03 -0.01 0.03 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.01 5 1 -0.02 -0.13 0.08 0.01 0.02 -0.01 -0.03 -0.19 0.11 6 1 -0.02 0.13 0.08 0.01 -0.02 -0.01 0.03 -0.19 -0.11 7 6 -0.08 0.09 0.05 0.00 -0.01 0.00 0.00 -0.01 0.00 8 1 0.45 0.09 0.02 0.02 0.02 0.01 -0.06 0.06 0.03 9 1 0.09 0.15 -0.40 0.00 0.02 -0.03 -0.04 0.06 0.04 10 6 -0.08 -0.09 0.05 0.00 0.01 0.00 0.00 -0.01 0.00 11 1 0.45 -0.09 0.01 0.02 -0.02 0.01 0.06 0.06 -0.03 12 1 0.09 -0.15 -0.40 0.00 -0.02 -0.03 0.04 0.06 -0.04 13 1 0.15 0.02 -0.17 -0.02 0.00 0.03 0.08 0.00 -0.14 14 1 0.15 -0.02 -0.17 -0.02 0.00 0.02 -0.08 0.00 0.14 15 6 0.00 0.00 0.00 -0.02 0.00 0.01 -0.06 -0.05 0.04 16 1 0.01 0.00 0.01 -0.04 -0.02 0.02 0.10 0.13 -0.08 17 6 0.00 0.00 0.00 -0.02 0.00 0.01 0.06 -0.05 -0.04 18 1 0.01 0.00 0.01 -0.04 0.02 0.02 -0.11 0.13 0.08 19 8 0.00 0.00 0.00 0.02 -0.01 -0.02 0.05 0.03 -0.03 20 8 0.00 0.00 0.00 0.02 0.01 -0.02 -0.05 0.03 0.03 21 6 0.00 0.00 0.00 0.07 0.00 -0.05 0.00 -0.13 0.00 22 1 0.00 0.00 0.01 -0.17 0.00 0.67 0.00 0.60 0.00 23 1 -0.01 0.00 0.00 -0.71 0.00 0.07 0.00 0.58 0.00 46 47 48 A A A Frequencies -- 1305.4123 1345.4641 1394.4943 Red. masses -- 1.3636 1.8489 4.6164 Frc consts -- 1.3691 1.9720 5.2892 IR Inten -- 2.3105 17.2322 35.6973 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 -0.03 0.00 0.03 -0.01 0.03 0.18 -0.07 2 6 0.05 -0.02 -0.06 0.05 -0.05 -0.05 -0.12 -0.08 0.04 3 6 -0.05 -0.02 0.06 -0.05 -0.05 0.05 -0.12 0.08 0.04 4 6 -0.01 0.06 0.03 0.00 0.03 0.01 0.03 -0.18 -0.07 5 1 -0.06 -0.40 0.23 -0.02 -0.19 0.11 0.06 0.03 0.03 6 1 0.06 -0.40 -0.23 0.02 -0.19 -0.11 0.06 -0.03 0.03 7 6 0.00 -0.03 0.01 -0.11 0.11 0.09 0.02 0.02 0.00 8 1 -0.12 0.14 0.07 0.15 -0.42 -0.15 0.09 -0.10 -0.04 9 1 -0.08 0.14 0.08 0.17 -0.38 -0.10 0.13 -0.18 -0.13 10 6 0.00 -0.03 -0.01 0.11 0.11 -0.09 0.02 -0.02 0.00 11 1 0.12 0.14 -0.07 -0.15 -0.42 0.15 0.09 0.10 -0.04 12 1 0.08 0.14 -0.08 -0.17 -0.38 0.10 0.13 0.18 -0.13 13 1 0.20 -0.01 -0.31 -0.03 -0.03 0.00 0.09 0.01 0.22 14 1 -0.20 -0.01 0.31 0.03 -0.03 0.00 0.09 -0.01 0.22 15 6 0.03 0.02 -0.02 0.00 0.00 0.00 0.09 0.30 0.03 16 1 -0.06 -0.07 0.04 -0.01 -0.01 0.01 -0.42 0.10 -0.01 17 6 -0.03 0.02 0.02 0.00 0.00 0.00 0.09 -0.30 0.03 18 1 0.06 -0.07 -0.04 0.01 -0.01 -0.01 -0.42 -0.10 -0.01 19 8 -0.02 -0.02 0.01 0.00 0.00 0.00 -0.02 -0.03 0.00 20 8 0.02 -0.02 -0.01 0.00 0.00 0.00 -0.02 0.03 0.00 21 6 0.00 0.05 0.00 0.00 0.00 0.00 0.03 0.00 -0.01 22 1 0.00 -0.24 0.00 0.00 -0.01 0.00 0.03 0.00 -0.03 23 1 0.00 -0.23 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 49 50 51 A A A Frequencies -- 1441.5752 1557.3664 1607.2717 Red. masses -- 3.4395 8.7812 7.9799 Frc consts -- 4.2114 12.5483 12.1459 IR Inten -- 1.2782 17.1350 5.9537 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.21 -0.09 -0.06 -0.34 0.18 -0.12 -0.19 0.32 2 6 -0.12 -0.02 0.20 0.11 0.13 -0.19 0.16 0.15 -0.33 3 6 -0.12 0.02 0.20 0.11 -0.13 -0.19 -0.16 0.15 0.33 4 6 0.04 0.21 -0.09 -0.06 0.34 0.18 0.12 -0.19 -0.33 5 1 0.11 0.20 -0.29 -0.07 -0.05 0.02 -0.03 0.32 -0.05 6 1 0.11 -0.20 -0.29 -0.07 0.05 0.02 0.03 0.32 0.05 7 6 0.03 0.01 -0.03 -0.02 -0.02 0.01 -0.04 -0.01 0.04 8 1 0.14 -0.13 -0.07 -0.12 0.11 0.04 -0.16 0.10 0.04 9 1 0.06 -0.09 -0.06 -0.07 0.10 0.08 -0.03 0.05 0.06 10 6 0.03 -0.01 -0.03 -0.02 0.02 0.01 0.04 -0.01 -0.04 11 1 0.14 0.13 -0.07 -0.12 -0.11 0.04 0.16 0.10 -0.04 12 1 0.06 0.09 -0.06 -0.07 -0.10 0.08 0.03 0.06 -0.06 13 1 0.23 0.06 -0.38 0.05 -0.09 -0.09 0.09 0.14 -0.06 14 1 0.23 -0.05 -0.38 0.05 0.09 -0.09 -0.09 0.14 0.06 15 6 0.01 0.01 0.00 -0.01 0.36 -0.02 0.02 -0.01 0.00 16 1 -0.04 0.00 -0.01 -0.11 0.09 0.22 -0.05 0.01 -0.04 17 6 0.01 -0.01 0.00 -0.01 -0.36 -0.02 -0.02 0.00 0.00 18 1 -0.04 0.00 -0.01 -0.11 -0.09 0.22 0.05 0.01 0.03 19 8 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.02 0.00 -0.02 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2653.2066 2661.2392 2675.5218 Red. masses -- 1.0785 1.0951 1.0894 Frc consts -- 4.4730 4.5697 4.5945 IR Inten -- 1.5041 25.0310 69.6898 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 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 0.03 0.00 0.04 0.00 0.00 0.00 -0.04 0.00 -0.05 8 1 0.00 0.17 -0.43 0.00 0.00 0.00 0.00 -0.17 0.42 9 1 -0.48 -0.18 -0.16 0.00 0.00 0.00 0.48 0.19 0.17 10 6 -0.03 0.00 -0.04 0.00 0.00 0.00 -0.04 0.00 -0.05 11 1 0.00 0.17 0.43 0.00 0.00 0.00 0.00 0.17 0.42 12 1 0.48 -0.18 0.16 0.00 0.00 0.00 0.48 -0.19 0.16 13 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 14 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 0.00 0.05 0.00 0.07 0.00 0.00 0.00 22 1 0.00 0.00 0.00 -0.61 0.00 -0.15 0.00 0.00 0.00 23 1 0.00 0.00 0.00 -0.08 0.00 -0.77 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 2699.4890 2737.0323 2738.5944 Red. masses -- 1.0403 1.0584 1.0649 Frc consts -- 4.4667 4.6713 4.7057 IR Inten -- 28.9541 1.0351 25.8239 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 2 6 0.00 0.00 0.00 0.01 -0.03 0.00 0.00 -0.04 0.01 3 6 0.00 0.00 0.00 -0.01 -0.03 0.00 0.00 -0.04 -0.01 4 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 5 1 0.00 0.00 0.01 0.04 -0.04 -0.06 0.06 -0.07 -0.11 6 1 0.00 0.00 0.01 -0.03 -0.04 0.06 -0.06 -0.07 0.11 7 6 0.00 0.00 0.00 0.02 0.02 -0.02 -0.01 -0.01 0.01 8 1 0.00 0.00 -0.01 0.03 -0.16 0.43 -0.01 0.08 -0.21 9 1 0.00 0.00 0.00 -0.35 -0.13 -0.15 0.16 0.06 0.07 10 6 0.00 0.00 0.00 -0.02 0.02 0.02 0.01 -0.02 -0.01 11 1 0.00 0.00 -0.01 -0.03 -0.16 -0.43 0.02 0.11 0.31 12 1 0.00 0.00 0.00 0.35 -0.13 0.15 -0.24 0.08 -0.10 13 1 0.00 0.00 0.00 0.05 0.32 0.03 0.07 0.49 0.05 14 1 0.00 0.00 0.00 -0.05 0.33 -0.04 -0.08 0.53 -0.06 15 6 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 0.02 0.01 16 1 0.01 -0.01 -0.02 0.04 -0.08 -0.08 0.09 -0.17 -0.18 17 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 0.02 -0.01 18 1 0.01 0.01 -0.02 -0.04 -0.08 0.08 -0.09 -0.18 0.18 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 -0.05 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.73 0.00 0.23 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.10 0.00 -0.63 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 2738.7422 2742.8100 2748.2420 Red. masses -- 1.0473 1.0707 1.0742 Frc consts -- 4.6284 4.7458 4.7803 IR Inten -- 39.1780 9.6936 204.8611 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 2 6 0.01 -0.01 0.00 0.00 0.05 -0.01 0.00 -0.02 0.00 3 6 0.01 0.02 0.00 0.00 -0.05 -0.01 0.00 -0.02 0.00 4 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 5 1 -0.01 0.01 0.01 -0.06 0.07 0.11 0.02 -0.02 -0.03 6 1 0.01 0.01 -0.01 -0.06 -0.08 0.11 -0.02 -0.02 0.03 7 6 0.03 0.02 -0.03 0.00 0.01 -0.01 0.00 0.00 0.00 8 1 0.04 -0.18 0.51 0.01 -0.04 0.12 0.00 0.01 -0.04 9 1 -0.41 -0.14 -0.17 -0.08 -0.03 -0.04 0.02 0.01 0.01 10 6 0.03 -0.02 -0.02 0.00 -0.01 -0.01 0.00 0.00 0.00 11 1 0.03 0.17 0.46 0.01 0.04 0.12 0.00 0.01 0.03 12 1 -0.37 0.13 -0.16 -0.08 0.03 -0.04 -0.02 0.01 -0.01 13 1 -0.03 -0.21 -0.02 0.09 0.64 0.07 0.04 0.28 0.03 14 1 -0.02 0.12 -0.01 0.09 -0.62 0.07 -0.04 0.29 -0.03 15 6 0.00 0.00 0.00 0.00 0.01 0.01 0.01 -0.04 -0.03 16 1 0.00 0.01 0.01 0.07 -0.13 -0.14 -0.20 0.42 0.43 17 6 0.00 0.00 0.00 0.00 -0.01 0.01 -0.02 -0.04 0.03 18 1 0.01 0.02 -0.03 0.06 0.13 -0.13 0.21 0.43 -0.44 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 0.00 0.00 0.00 0.01 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 2754.8575 2758.5163 2769.1142 Red. masses -- 1.0811 1.0701 1.0780 Frc consts -- 4.8341 4.7975 4.8702 IR Inten -- 198.1673 65.8438 57.0824 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 0.02 -0.03 -0.04 0.02 -0.02 -0.04 2 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 3 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 4 6 0.01 0.00 -0.01 -0.02 -0.03 0.04 0.02 0.02 -0.04 5 1 -0.08 0.09 0.14 -0.28 0.34 0.52 -0.28 0.33 0.51 6 1 -0.08 -0.09 0.14 0.28 0.34 -0.52 -0.28 -0.33 0.50 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.02 0.04 0.00 0.00 0.00 0.00 0.01 -0.04 9 1 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.02 0.01 0.01 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.02 0.04 0.00 0.00 0.00 0.00 -0.01 -0.04 12 1 -0.02 0.01 -0.01 0.00 0.00 0.00 0.02 -0.01 0.01 13 1 0.02 0.15 0.02 0.02 0.17 0.02 -0.03 -0.18 -0.02 14 1 0.02 -0.15 0.02 -0.02 0.17 -0.02 -0.03 0.18 -0.02 15 6 0.02 -0.04 -0.04 0.00 0.00 0.00 0.00 0.01 0.01 16 1 -0.21 0.44 0.45 0.01 -0.02 -0.02 0.04 -0.09 -0.09 17 6 0.02 0.04 -0.04 0.00 0.00 0.00 0.00 -0.01 0.01 18 1 -0.21 -0.43 0.44 -0.01 -0.02 0.02 0.04 0.09 -0.09 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 0.03 0.00 0.01 0.00 0.00 0.00 -0.01 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 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 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 -- 923.910701668.886101815.14889 X 0.99938 0.00002 -0.03514 Y -0.00003 1.00000 -0.00009 Z 0.03514 0.00010 0.99938 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09375 0.05190 0.04772 Rotational constants (GHZ): 1.95337 1.08140 0.99427 1 imaginary frequencies ignored. Zero-point vibrational energy 469022.6 (Joules/Mol) 112.09908 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 110.88 183.00 228.18 262.49 293.45 (Kelvin) 323.35 368.86 517.03 656.44 758.52 769.75 819.97 1000.92 1106.55 1119.61 1134.78 1185.66 1238.49 1240.48 1340.62 1360.44 1379.04 1395.63 1427.84 1435.05 1447.89 1491.69 1501.66 1509.86 1531.87 1570.62 1599.50 1641.21 1642.61 1679.64 1688.44 1712.61 1715.41 1728.57 1827.24 1837.22 1849.31 1852.26 1873.03 1878.19 1935.82 2006.36 2074.10 2240.70 2312.50 3817.37 3828.92 3849.47 3883.96 3937.97 3940.22 3940.43 3946.29 3954.10 3963.62 3968.88 3984.13 Zero-point correction= 0.178641 (Hartree/Particle) Thermal correction to Energy= 0.188159 Thermal correction to Enthalpy= 0.189104 Thermal correction to Gibbs Free Energy= 0.144095 Sum of electronic and zero-point Energies= 0.172488 Sum of electronic and thermal Energies= 0.182006 Sum of electronic and thermal Enthalpies= 0.182950 Sum of electronic and thermal Free Energies= 0.137941 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 118.072 37.657 94.729 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.416 Vibrational 116.294 31.695 24.345 Vibration 1 0.599 1.964 3.964 Vibration 2 0.611 1.926 2.988 Vibration 3 0.621 1.893 2.567 Vibration 4 0.630 1.864 2.303 Vibration 5 0.640 1.834 2.097 Vibration 6 0.649 1.803 1.921 Vibration 7 0.666 1.752 1.686 Vibration 8 0.734 1.556 1.125 Vibration 9 0.814 1.347 0.777 Vibration 10 0.882 1.190 0.593 Vibration 11 0.890 1.173 0.576 Vibration 12 0.926 1.096 0.504 Q Log10(Q) Ln(Q) Total Bot 0.526146D-66 -66.278894 -152.612793 Total V=0 0.776616D+16 15.890207 36.588553 Vib (Bot) 0.119178D-79 -79.923804 -184.031359 Vib (Bot) 1 0.267346D+01 0.427074 0.983375 Vib (Bot) 2 0.160391D+01 0.205181 0.472447 Vib (Bot) 3 0.127530D+01 0.105613 0.243184 Vib (Bot) 4 0.109999D+01 0.041388 0.095299 Vib (Bot) 5 0.976140D+00 -0.010488 -0.024149 Vib (Bot) 6 0.878375D+00 -0.056320 -0.129681 Vib (Bot) 7 0.758954D+00 -0.119784 -0.275814 Vib (Bot) 8 0.510277D+00 -0.292194 -0.672802 Vib (Bot) 9 0.373951D+00 -0.427186 -0.983632 Vib (Bot) 10 0.304148D+00 -0.516915 -1.190240 Vib (Bot) 11 0.297535D+00 -0.526462 -1.212224 Vib (Bot) 12 0.270076D+00 -0.568514 -1.309052 Vib (V=0) 0.175912D+03 2.245296 5.169986 Vib (V=0) 1 0.321982D+01 0.507831 1.169325 Vib (V=0) 2 0.218004D+01 0.338465 0.779344 Vib (V=0) 3 0.186982D+01 0.271799 0.625840 Vib (V=0) 4 0.170829D+01 0.232562 0.535495 Vib (V=0) 5 0.159675D+01 0.203236 0.467967 Vib (V=0) 6 0.151071D+01 0.179182 0.412582 Vib (V=0) 7 0.140885D+01 0.148865 0.342775 Vib (V=0) 8 0.121441D+01 0.084365 0.194259 Vib (V=0) 9 0.112437D+01 0.050910 0.117224 Vib (V=0) 10 0.108524D+01 0.035526 0.081801 Vib (V=0) 11 0.108183D+01 0.034159 0.078655 Vib (V=0) 12 0.106828D+01 0.028685 0.066049 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.598868D+06 5.777331 13.302796 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013462 -0.000032487 0.000000231 2 6 0.000010197 0.000008881 -0.000001451 3 6 -0.000006983 -0.000010247 -0.000026348 4 6 -0.000019877 0.000040163 0.000015831 5 1 0.000001869 -0.000000021 0.000000836 6 1 0.000003644 0.000000297 0.000001768 7 6 -0.000002239 -0.000003580 0.000002307 8 1 -0.000002679 -0.000002810 -0.000000665 9 1 0.000000175 0.000003382 -0.000003333 10 6 0.000004773 0.000002911 -0.000000880 11 1 -0.000002171 0.000003843 -0.000000618 12 1 0.000000564 -0.000001924 -0.000002739 13 1 0.000004812 -0.000004208 0.000003391 14 1 0.000001745 -0.000000204 0.000001350 15 6 0.000013537 -0.000025379 0.000015668 16 1 0.000003979 -0.000000264 -0.000008498 17 6 -0.000000036 0.000026001 -0.000002554 18 1 0.000002167 0.000000264 -0.000000305 19 8 -0.000007316 -0.000002028 0.000004712 20 8 0.000005242 0.000000183 -0.000003009 21 6 0.000002126 -0.000002902 0.000004471 22 1 0.000000288 -0.000000045 -0.000000485 23 1 -0.000000355 0.000000175 0.000000319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040163 RMS 0.000009876 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000025659 RMS 0.000003764 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.08308 0.00089 0.00187 0.00316 0.00491 Eigenvalues --- 0.00728 0.00934 0.00962 0.01165 0.01357 Eigenvalues --- 0.01614 0.01668 0.01840 0.01920 0.02235 Eigenvalues --- 0.02450 0.02663 0.02708 0.02980 0.03100 Eigenvalues --- 0.03493 0.04362 0.04844 0.04962 0.05100 Eigenvalues --- 0.05179 0.05632 0.05701 0.06459 0.06727 Eigenvalues --- 0.07133 0.07468 0.08532 0.08930 0.09793 Eigenvalues --- 0.10225 0.10382 0.10814 0.12704 0.18945 Eigenvalues --- 0.21061 0.21954 0.22515 0.23479 0.23880 Eigenvalues --- 0.24785 0.25146 0.25176 0.26386 0.26528 Eigenvalues --- 0.26808 0.27564 0.28174 0.29426 0.30625 Eigenvalues --- 0.31881 0.32373 0.33749 0.35915 0.41910 Eigenvalues --- 0.48626 0.50814 0.57490 Eigenvectors required to have negative eigenvalues: R6 R11 D83 R12 D77 1 -0.52516 -0.48955 0.19376 -0.18569 0.18285 D81 D90 R7 D79 R21 1 -0.17282 -0.17273 -0.16280 -0.15858 0.15575 Angle between quadratic step and forces= 77.23 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00027850 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62369 0.00001 0.00000 -0.00009 -0.00009 2.62360 R2 2.66068 -0.00002 0.00000 -0.00005 -0.00005 2.66063 R3 2.05225 0.00000 0.00000 0.00002 0.00002 2.05227 R4 2.85374 0.00000 0.00000 -0.00007 -0.00007 2.85367 R5 2.05837 0.00000 0.00000 -0.00004 -0.00004 2.05833 R6 4.04606 -0.00001 0.00000 0.00179 0.00179 4.04785 R7 4.45821 0.00000 0.00000 0.00052 0.00052 4.45873 R8 2.62348 0.00003 0.00000 0.00012 0.00012 2.62360 R9 2.85361 0.00001 0.00000 0.00007 0.00007 2.85367 R10 2.05829 0.00000 0.00000 0.00004 0.00004 2.05833 R11 4.04947 -0.00001 0.00000 -0.00161 -0.00161 4.04785 R12 4.45912 0.00000 0.00000 -0.00039 -0.00039 4.45873 R13 2.05229 0.00000 0.00000 -0.00002 -0.00002 2.05227 R14 2.08943 0.00000 0.00000 0.00002 0.00002 2.08945 R15 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 R16 2.91503 0.00000 0.00000 -0.00002 -0.00002 2.91502 R17 2.08945 0.00000 0.00000 0.00000 0.00000 2.08945 R18 2.10004 0.00000 0.00000 -0.00001 -0.00001 2.10003 R19 4.40158 0.00000 0.00000 -0.00005 -0.00005 4.40153 R20 2.02804 0.00001 0.00000 0.00008 0.00008 2.02812 R21 2.64436 0.00002 0.00000 0.00004 0.00004 2.64440 R22 2.66711 0.00001 0.00000 0.00015 0.00015 2.66726 R23 2.02819 0.00000 0.00000 -0.00006 -0.00006 2.02812 R24 2.66743 -0.00001 0.00000 -0.00017 -0.00017 2.66726 R25 2.74596 0.00000 0.00000 -0.00006 -0.00006 2.74589 R26 2.74582 0.00001 0.00000 0.00008 0.00008 2.74589 R27 2.07332 0.00000 0.00000 0.00000 0.00000 2.07332 R28 2.07465 0.00000 0.00000 0.00000 0.00000 2.07465 A1 2.06016 0.00000 0.00000 0.00008 0.00008 2.06025 A2 2.10993 0.00000 0.00000 -0.00002 -0.00002 2.10991 A3 2.09699 0.00000 0.00000 -0.00003 -0.00003 2.09696 A4 2.09429 0.00000 0.00000 0.00021 0.00021 2.09449 A5 2.09648 0.00000 0.00000 0.00007 0.00007 2.09655 A6 1.70275 0.00000 0.00000 -0.00048 -0.00048 1.70227 A7 2.16517 0.00000 0.00000 -0.00058 -0.00058 2.16459 A8 2.01600 0.00000 0.00000 0.00002 0.00002 2.01603 A9 1.66269 0.00000 0.00000 -0.00040 -0.00040 1.66230 A10 1.49376 0.00000 0.00000 -0.00028 -0.00028 1.49348 A11 1.71212 0.00000 0.00000 0.00016 0.00016 1.71227 A12 1.38981 0.00000 0.00000 0.00015 0.00015 1.38996 A13 2.09458 0.00000 0.00000 -0.00009 -0.00009 2.09450 A14 2.09665 0.00000 0.00000 -0.00010 -0.00010 2.09655 A15 1.70200 0.00000 0.00000 0.00027 0.00027 1.70227 A16 2.16423 0.00000 0.00000 0.00036 0.00036 2.16459 A17 2.01609 0.00000 0.00000 -0.00006 -0.00006 2.01603 A18 1.66206 0.00000 0.00000 0.00024 0.00024 1.66230 A19 1.49338 0.00000 0.00000 0.00010 0.00010 1.49348 A20 1.71219 0.00000 0.00000 0.00009 0.00009 1.71227 A21 1.38986 0.00000 0.00000 0.00010 0.00010 1.38996 A22 2.06027 0.00000 0.00000 -0.00003 -0.00003 2.06025 A23 2.09691 0.00000 0.00000 0.00005 0.00005 2.09696 A24 2.10992 0.00000 0.00000 -0.00001 -0.00001 2.10991 A25 1.93900 0.00000 0.00000 -0.00005 -0.00005 1.93894 A26 1.87869 0.00000 0.00000 0.00005 0.00005 1.87874 A27 1.96885 0.00000 0.00000 0.00004 0.00004 1.96889 A28 1.83859 0.00000 0.00000 -0.00003 -0.00003 1.83855 A29 1.92719 0.00000 0.00000 -0.00006 -0.00006 1.92713 A30 1.90599 0.00000 0.00000 0.00006 0.00006 1.90605 A31 1.96889 0.00000 0.00000 0.00000 0.00000 1.96889 A32 1.93896 0.00000 0.00000 -0.00001 -0.00001 1.93894 A33 1.87872 0.00000 0.00000 0.00001 0.00001 1.87874 A34 1.92719 0.00000 0.00000 -0.00006 -0.00006 1.92713 A35 1.90600 0.00000 0.00000 0.00005 0.00005 1.90605 A36 1.83854 0.00000 0.00000 0.00001 0.00001 1.83855 A37 1.69720 0.00000 0.00000 0.00000 0.00000 1.69721 A38 1.88229 0.00000 0.00000 0.00026 0.00026 1.88255 A39 1.77885 0.00000 0.00000 0.00002 0.00002 1.77887 A40 2.29985 0.00000 0.00000 -0.00031 -0.00031 2.29954 A41 1.94739 0.00000 0.00000 -0.00007 -0.00007 1.94733 A42 1.90629 0.00000 0.00000 -0.00010 -0.00010 1.90620 A43 0.96175 0.00000 0.00000 0.00006 0.00006 0.96181 A44 1.77920 0.00000 0.00000 -0.00032 -0.00032 1.77888 A45 1.88280 0.00000 0.00000 -0.00026 -0.00026 1.88255 A46 1.77895 0.00000 0.00000 -0.00008 -0.00008 1.77887 A47 2.29927 0.00000 0.00000 0.00026 0.00026 2.29954 A48 1.90611 0.00000 0.00000 0.00009 0.00009 1.90620 A49 1.94716 0.00000 0.00000 0.00016 0.00016 1.94733 A50 1.86978 0.00000 0.00000 -0.00001 -0.00001 1.86977 A51 1.86977 0.00000 0.00000 0.00000 0.00000 1.86977 A52 1.85873 0.00000 0.00000 0.00000 0.00000 1.85873 A53 1.88612 0.00000 0.00000 0.00000 0.00000 1.88611 A54 1.89735 0.00000 0.00000 0.00007 0.00007 1.89741 A55 1.88613 0.00000 0.00000 -0.00002 -0.00002 1.88611 A56 1.89746 0.00000 0.00000 -0.00005 -0.00005 1.89741 A57 2.03079 0.00000 0.00000 0.00000 0.00000 2.03079 D1 -0.61894 0.00000 0.00000 0.00057 0.00057 -0.61837 D2 2.95086 0.00000 0.00000 -0.00023 -0.00023 2.95063 D3 1.13640 0.00000 0.00000 -0.00014 -0.00014 1.13626 D4 1.23865 0.00000 0.00000 -0.00011 -0.00011 1.23855 D5 2.71424 0.00000 0.00000 0.00038 0.00038 2.71462 D6 0.00085 0.00000 0.00000 -0.00043 -0.00043 0.00043 D7 -1.81361 0.00000 0.00000 -0.00033 -0.00033 -1.81394 D8 -1.71135 0.00000 0.00000 -0.00030 -0.00030 -1.71166 D9 0.00031 0.00000 0.00000 -0.00031 -0.00031 0.00000 D10 -2.95130 0.00000 0.00000 -0.00038 -0.00038 -2.95167 D11 2.95179 0.00000 0.00000 -0.00012 -0.00012 2.95167 D12 0.00018 0.00000 0.00000 -0.00018 -0.00018 0.00000 D13 2.76390 0.00000 0.00000 -0.00081 -0.00081 2.76309 D14 -1.51473 0.00000 0.00000 -0.00085 -0.00085 -1.51558 D15 0.58915 0.00000 0.00000 -0.00073 -0.00073 0.58842 D16 -0.78699 0.00000 0.00000 -0.00004 -0.00004 -0.78703 D17 1.21756 0.00000 0.00000 -0.00008 -0.00008 1.21749 D18 -2.96175 0.00000 0.00000 0.00005 0.00005 -2.96169 D19 0.98587 0.00000 0.00000 -0.00006 -0.00006 0.98582 D20 2.99043 0.00000 0.00000 -0.00010 -0.00010 2.99033 D21 -1.18888 0.00000 0.00000 0.00003 0.00003 -1.18885 D22 0.54466 0.00000 0.00000 -0.00001 -0.00001 0.54465 D23 2.54922 0.00000 0.00000 -0.00005 -0.00005 2.54917 D24 -1.63009 0.00000 0.00000 0.00008 0.00008 -1.63001 D25 -0.99916 0.00000 0.00000 -0.00017 -0.00017 -0.99933 D26 1.00674 0.00000 0.00000 -0.00021 -0.00021 1.00654 D27 1.11692 0.00000 0.00000 -0.00013 -0.00013 1.11678 D28 3.12282 0.00000 0.00000 -0.00017 -0.00017 3.12265 D29 -3.12878 0.00000 0.00000 -0.00017 -0.00017 -3.12894 D30 -1.12288 0.00000 0.00000 -0.00020 -0.00020 -1.12307 D31 0.61819 0.00000 0.00000 0.00017 0.00017 0.61837 D32 -2.71486 0.00000 0.00000 0.00025 0.00025 -2.71462 D33 -2.95013 0.00000 0.00000 -0.00049 -0.00049 -2.95063 D34 0.00000 0.00000 0.00000 -0.00042 -0.00042 -0.00043 D35 -1.13601 0.00000 0.00000 -0.00025 -0.00025 -1.13626 D36 1.81412 0.00000 0.00000 -0.00018 -0.00018 1.81394 D37 -1.23836 0.00000 0.00000 -0.00019 -0.00019 -1.23855 D38 1.71177 0.00000 0.00000 -0.00012 -0.00012 1.71166 D39 -0.58808 0.00000 0.00000 -0.00034 -0.00034 -0.58842 D40 -2.76283 0.00000 0.00000 -0.00026 -0.00026 -2.76308 D41 1.51585 0.00000 0.00000 -0.00027 -0.00027 1.51558 D42 2.96139 0.00000 0.00000 0.00030 0.00030 2.96169 D43 0.78664 0.00000 0.00000 0.00039 0.00039 0.78703 D44 -1.21786 0.00000 0.00000 0.00038 0.00038 -1.21749 D45 1.18875 0.00000 0.00000 0.00009 0.00009 1.18885 D46 -0.98600 0.00000 0.00000 0.00018 0.00018 -0.98582 D47 -2.99050 0.00000 0.00000 0.00017 0.00017 -2.99033 D48 1.62989 0.00000 0.00000 0.00013 0.00013 1.63001 D49 -0.54486 0.00000 0.00000 0.00021 0.00021 -0.54465 D50 -2.54937 0.00000 0.00000 0.00020 0.00020 -2.54917 D51 0.99947 0.00000 0.00000 -0.00014 -0.00014 0.99933 D52 -1.00640 0.00000 0.00000 -0.00014 -0.00014 -1.00654 D53 -1.11663 0.00000 0.00000 -0.00015 -0.00015 -1.11678 D54 -3.12250 0.00000 0.00000 -0.00015 -0.00015 -3.12265 D55 3.12910 0.00000 0.00000 -0.00015 -0.00015 3.12894 D56 1.12323 0.00000 0.00000 -0.00015 -0.00015 1.12307 D57 2.44018 0.00000 0.00000 -0.00001 -0.00001 2.44017 D58 0.28367 0.00000 0.00000 -0.00011 -0.00011 0.28356 D59 -1.75768 0.00000 0.00000 -0.00001 -0.00001 -1.75768 D60 -0.00060 0.00000 0.00000 0.00060 0.00060 0.00000 D61 2.18057 0.00000 0.00000 0.00054 0.00054 2.18111 D62 -2.08885 0.00000 0.00000 0.00055 0.00055 -2.08831 D63 -2.18180 0.00000 0.00000 0.00069 0.00069 -2.18111 D64 -0.00063 0.00000 0.00000 0.00063 0.00063 0.00000 D65 2.01314 0.00000 0.00000 0.00063 0.00063 2.01377 D66 2.08758 0.00000 0.00000 0.00073 0.00073 2.08831 D67 -2.01444 0.00000 0.00000 0.00067 0.00067 -2.01377 D68 -0.00067 0.00000 0.00000 0.00067 0.00067 0.00000 D69 0.55591 0.00000 0.00000 -0.00026 -0.00026 0.55565 D70 -1.64220 0.00000 0.00000 -0.00021 -0.00021 -1.64241 D71 2.58529 0.00000 0.00000 -0.00024 -0.00024 2.58504 D72 -0.39429 0.00000 0.00000 0.00014 0.00014 -0.39415 D73 0.44087 0.00000 0.00000 -0.00039 -0.00039 0.44048 D74 1.22311 0.00000 0.00000 0.00091 0.00091 1.22402 D75 -2.51382 0.00000 0.00000 -0.00010 -0.00010 -2.51392 D76 -0.00020 0.00000 0.00000 0.00020 0.00020 0.00000 D77 1.80839 0.00000 0.00000 -0.00073 -0.00074 1.80765 D78 -1.92039 0.00000 0.00000 0.00037 0.00037 -1.92002 D79 -1.80696 0.00000 0.00000 -0.00069 -0.00069 -1.80765 D80 0.00162 0.00000 0.00000 -0.00162 -0.00162 0.00000 D81 2.55603 0.00000 0.00000 -0.00051 -0.00051 2.55552 D82 1.91972 0.00000 0.00000 0.00030 0.00030 1.92002 D83 -2.55488 0.00000 0.00000 -0.00064 -0.00064 -2.55551 D84 -0.00047 0.00000 0.00000 0.00047 0.00047 0.00000 D85 1.89205 0.00000 0.00000 -0.00015 -0.00015 1.89190 D86 -2.77882 0.00000 0.00000 0.00045 0.00045 -2.77837 D87 -0.09610 0.00000 0.00000 -0.00041 -0.00041 -0.09651 D88 -1.89185 0.00000 0.00000 -0.00005 -0.00005 -1.89190 D89 0.09685 0.00000 0.00000 -0.00034 -0.00034 0.09651 D90 2.77781 0.00000 0.00000 0.00057 0.00057 2.77837 D91 0.15247 0.00000 0.00000 0.00019 0.00019 0.15266 D92 2.17534 0.00000 0.00000 0.00017 0.00017 2.17551 D93 -1.88918 0.00000 0.00000 0.00022 0.00022 -1.88896 D94 -0.15275 0.00000 0.00000 0.00008 0.00008 -0.15266 D95 -2.17561 0.00000 0.00000 0.00010 0.00010 -2.17551 D96 1.88882 0.00000 0.00000 0.00014 0.00014 1.88896 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001299 0.001800 YES RMS Displacement 0.000279 0.001200 YES Predicted change in Energy=-2.715598D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3884 -DE/DX = 0.0 ! ! R2 R(1,4) 1.408 -DE/DX = 0.0 ! ! R3 R(1,5) 1.086 -DE/DX = 0.0 ! ! R4 R(2,7) 1.5101 -DE/DX = 0.0 ! ! R5 R(2,14) 1.0892 -DE/DX = 0.0 ! ! R6 R(2,17) 2.1411 -DE/DX = 0.0 ! ! R7 R(2,18) 2.3592 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3883 -DE/DX = 0.0 ! ! R9 R(3,10) 1.5101 -DE/DX = 0.0 ! ! R10 R(3,13) 1.0892 -DE/DX = 0.0 ! ! R11 R(3,15) 2.1429 -DE/DX = 0.0 ! ! R12 R(3,16) 2.3597 -DE/DX = 0.0 ! ! R13 R(4,6) 1.086 -DE/DX = 0.0 ! ! R14 R(7,8) 1.1057 -DE/DX = 0.0 ! ! R15 R(7,9) 1.1113 -DE/DX = 0.0 ! ! R16 R(7,10) 1.5426 -DE/DX = 0.0 ! ! R17 R(10,11) 1.1057 -DE/DX = 0.0 ! ! R18 R(10,12) 1.1113 -DE/DX = 0.0 ! ! R19 R(11,16) 2.3292 -DE/DX = 0.0 ! ! R20 R(15,16) 1.0732 -DE/DX = 0.0 ! ! R21 R(15,17) 1.3993 -DE/DX = 0.0 ! ! R22 R(15,19) 1.4114 -DE/DX = 0.0 ! ! R23 R(17,18) 1.0733 -DE/DX = 0.0 ! ! R24 R(17,20) 1.4115 -DE/DX = 0.0 ! ! R25 R(19,21) 1.4531 -DE/DX = 0.0 ! ! R26 R(20,21) 1.453 -DE/DX = 0.0 ! ! R27 R(21,22) 1.0972 -DE/DX = 0.0 ! ! R28 R(21,23) 1.0979 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.0385 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.8902 -DE/DX = 0.0 ! ! A3 A(4,1,5) 120.1487 -DE/DX = 0.0 ! ! A4 A(1,2,7) 119.9938 -DE/DX = 0.0 ! ! A5 A(1,2,14) 120.1196 -DE/DX = 0.0 ! ! A6 A(1,2,17) 97.5603 -DE/DX = 0.0 ! ! A7 A(1,2,18) 124.055 -DE/DX = 0.0 ! ! A8 A(7,2,14) 115.5086 -DE/DX = 0.0 ! ! A9 A(7,2,17) 95.2652 -DE/DX = 0.0 ! ! A10 A(7,2,18) 85.586 -DE/DX = 0.0 ! ! A11 A(14,2,17) 98.0971 -DE/DX = 0.0 ! ! A12 A(14,2,18) 79.63 -DE/DX = 0.0 ! ! A13 A(4,3,10) 120.0107 -DE/DX = 0.0 ! ! A14 A(4,3,13) 120.1293 -DE/DX = 0.0 ! ! A15 A(4,3,15) 97.5176 -DE/DX = 0.0 ! ! A16 A(4,3,16) 124.0014 -DE/DX = 0.0 ! ! A17 A(10,3,13) 115.5132 -DE/DX = 0.0 ! ! A18 A(10,3,15) 95.2289 -DE/DX = 0.0 ! ! A19 A(10,3,16) 85.5643 -DE/DX = 0.0 ! ! A20 A(13,3,15) 98.1012 -DE/DX = 0.0 ! ! A21 A(13,3,16) 79.6332 -DE/DX = 0.0 ! ! A22 A(1,4,3) 118.0449 -DE/DX = 0.0 ! ! A23 A(1,4,6) 120.1441 -DE/DX = 0.0 ! ! A24 A(3,4,6) 120.8897 -DE/DX = 0.0 ! ! A25 A(2,7,8) 111.0962 -DE/DX = 0.0 ! ! A26 A(2,7,9) 107.641 -DE/DX = 0.0 ! ! A27 A(2,7,10) 112.8069 -DE/DX = 0.0 ! ! A28 A(8,7,9) 105.3432 -DE/DX = 0.0 ! ! A29 A(8,7,10) 110.4197 -DE/DX = 0.0 ! ! A30 A(9,7,10) 109.2054 -DE/DX = 0.0 ! ! A31 A(3,10,7) 112.809 -DE/DX = 0.0 ! ! A32 A(3,10,11) 111.094 -DE/DX = 0.0 ! ! A33 A(3,10,12) 107.6429 -DE/DX = 0.0 ! ! A34 A(7,10,11) 110.4198 -DE/DX = 0.0 ! ! A35 A(7,10,12) 109.2058 -DE/DX = 0.0 ! ! A36 A(11,10,12) 105.3408 -DE/DX = 0.0 ! ! A37 A(10,11,16) 97.2425 -DE/DX = 0.0 ! ! A38 A(3,15,17) 107.8471 -DE/DX = 0.0 ! ! A39 A(3,15,19) 101.9206 -DE/DX = 0.0 ! ! A40 A(16,15,17) 131.7716 -DE/DX = 0.0 ! ! A41 A(16,15,19) 111.5774 -DE/DX = 0.0 ! ! A42 A(17,15,19) 109.2226 -DE/DX = 0.0 ! ! A43 A(3,16,11) 55.1039 -DE/DX = 0.0 ! ! A44 A(11,16,15) 101.9407 -DE/DX = 0.0 ! ! A45 A(2,17,15) 107.8766 -DE/DX = 0.0 ! ! A46 A(2,17,20) 101.926 -DE/DX = 0.0 ! ! A47 A(15,17,18) 131.7386 -DE/DX = 0.0 ! ! A48 A(15,17,20) 109.2118 -DE/DX = 0.0 ! ! A49 A(18,17,20) 111.5641 -DE/DX = 0.0 ! ! A50 A(15,19,21) 107.1307 -DE/DX = 0.0 ! ! A51 A(17,20,21) 107.1301 -DE/DX = 0.0 ! ! A52 A(19,21,20) 106.4973 -DE/DX = 0.0 ! ! A53 A(19,21,22) 108.0665 -DE/DX = 0.0 ! ! A54 A(19,21,23) 108.7099 -DE/DX = 0.0 ! ! A55 A(20,21,22) 108.0674 -DE/DX = 0.0 ! ! A56 A(20,21,23) 108.7167 -DE/DX = 0.0 ! ! A57 A(22,21,23) 116.3555 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -35.4626 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) 169.0717 -DE/DX = 0.0 ! ! D3 D(4,1,2,17) 65.1106 -DE/DX = 0.0 ! ! D4 D(4,1,2,18) 70.9696 -DE/DX = 0.0 ! ! D5 D(5,1,2,7) 155.5145 -DE/DX = 0.0 ! ! D6 D(5,1,2,14) 0.0488 -DE/DX = 0.0 ! ! D7 D(5,1,2,17) -103.9122 -DE/DX = 0.0 ! ! D8 D(5,1,2,18) -98.0533 -DE/DX = 0.0 ! ! D9 D(2,1,4,3) 0.018 -DE/DX = 0.0 ! ! D10 D(2,1,4,6) -169.0968 -DE/DX = 0.0 ! ! D11 D(5,1,4,3) 169.1254 -DE/DX = 0.0 ! ! D12 D(5,1,4,6) 0.0105 -DE/DX = 0.0 ! ! D13 D(1,2,7,8) 158.3597 -DE/DX = 0.0 ! ! D14 D(1,2,7,9) -86.7876 -DE/DX = 0.0 ! ! D15 D(1,2,7,10) 33.7556 -DE/DX = 0.0 ! ! D16 D(14,2,7,8) -45.0914 -DE/DX = 0.0 ! ! D17 D(14,2,7,9) 69.7613 -DE/DX = 0.0 ! ! D18 D(14,2,7,10) -169.6955 -DE/DX = 0.0 ! ! D19 D(17,2,7,8) 56.4863 -DE/DX = 0.0 ! ! D20 D(17,2,7,9) 171.3391 -DE/DX = 0.0 ! ! D21 D(17,2,7,10) -68.1177 -DE/DX = 0.0 ! ! D22 D(18,2,7,8) 31.2066 -DE/DX = 0.0 ! ! D23 D(18,2,7,9) 146.0594 -DE/DX = 0.0 ! ! D24 D(18,2,7,10) -93.3974 -DE/DX = 0.0 ! ! D25 D(1,2,17,15) -57.2476 -DE/DX = 0.0 ! ! D26 D(1,2,17,20) 57.682 -DE/DX = 0.0 ! ! D27 D(7,2,17,15) 63.9947 -DE/DX = 0.0 ! ! D28 D(7,2,17,20) 178.9244 -DE/DX = 0.0 ! ! D29 D(14,2,17,15) -179.2657 -DE/DX = 0.0 ! ! D30 D(14,2,17,20) -64.336 -DE/DX = 0.0 ! ! D31 D(10,3,4,1) 35.4199 -DE/DX = 0.0 ! ! D32 D(10,3,4,6) -155.5502 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -169.0303 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) -0.0003 -DE/DX = 0.0 ! ! D35 D(15,3,4,1) -65.0886 -DE/DX = 0.0 ! ! D36 D(15,3,4,6) 103.9414 -DE/DX = 0.0 ! ! D37 D(16,3,4,1) -70.9527 -DE/DX = 0.0 ! ! D38 D(16,3,4,6) 98.0772 -DE/DX = 0.0 ! ! D39 D(4,3,10,7) -33.6942 -DE/DX = 0.0 ! ! D40 D(4,3,10,11) -158.2982 -DE/DX = 0.0 ! ! D41 D(4,3,10,12) 86.852 -DE/DX = 0.0 ! ! D42 D(13,3,10,7) 169.6753 -DE/DX = 0.0 ! ! D43 D(13,3,10,11) 45.0714 -DE/DX = 0.0 ! ! D44 D(13,3,10,12) -69.7784 -DE/DX = 0.0 ! ! D45 D(15,3,10,7) 68.1105 -DE/DX = 0.0 ! ! D46 D(15,3,10,11) -56.4935 -DE/DX = 0.0 ! ! D47 D(15,3,10,12) -171.3432 -DE/DX = 0.0 ! ! D48 D(16,3,10,7) 93.3857 -DE/DX = 0.0 ! ! D49 D(16,3,10,11) -31.2183 -DE/DX = 0.0 ! ! D50 D(16,3,10,12) -146.0681 -DE/DX = 0.0 ! ! D51 D(4,3,15,17) 57.2657 -DE/DX = 0.0 ! ! D52 D(4,3,15,19) -57.6623 -DE/DX = 0.0 ! ! D53 D(10,3,15,17) -63.9783 -DE/DX = 0.0 ! ! D54 D(10,3,15,19) -178.9063 -DE/DX = 0.0 ! ! D55 D(13,3,15,17) 179.2841 -DE/DX = 0.0 ! ! D56 D(13,3,15,19) 64.3562 -DE/DX = 0.0 ! ! D57 D(4,3,16,11) 139.8123 -DE/DX = 0.0 ! ! D58 D(10,3,16,11) 16.2529 -DE/DX = 0.0 ! ! D59 D(13,3,16,11) -100.7074 -DE/DX = 0.0 ! ! D60 D(2,7,10,3) -0.0345 -DE/DX = 0.0 ! ! D61 D(2,7,10,11) 124.9372 -DE/DX = 0.0 ! ! D62 D(2,7,10,12) -119.6825 -DE/DX = 0.0 ! ! D63 D(8,7,10,3) -125.0077 -DE/DX = 0.0 ! ! D64 D(8,7,10,11) -0.0359 -DE/DX = 0.0 ! ! D65 D(8,7,10,12) 115.3443 -DE/DX = 0.0 ! ! D66 D(9,7,10,3) 119.6095 -DE/DX = 0.0 ! ! D67 D(9,7,10,11) -115.4188 -DE/DX = 0.0 ! ! D68 D(9,7,10,12) -0.0385 -DE/DX = 0.0 ! ! D69 D(3,10,11,16) 31.8511 -DE/DX = 0.0 ! ! D70 D(7,10,11,16) -94.0913 -DE/DX = 0.0 ! ! D71 D(12,10,11,16) 148.1259 -DE/DX = 0.0 ! ! D72 D(10,11,16,3) -22.5913 -DE/DX = 0.0 ! ! D73 D(10,11,16,15) 25.26 -DE/DX = 0.0 ! ! D74 D(17,15,16,11) 70.079 -DE/DX = 0.0 ! ! D75 D(19,15,16,11) -144.0312 -DE/DX = 0.0 ! ! D76 D(3,15,17,2) -0.0113 -DE/DX = 0.0 ! ! D77 D(3,15,17,18) 103.6129 -DE/DX = 0.0 ! ! D78 D(3,15,17,20) -110.0304 -DE/DX = 0.0 ! ! D79 D(16,15,17,2) -103.5314 -DE/DX = 0.0 ! ! D80 D(16,15,17,18) 0.0928 -DE/DX = 0.0 ! ! D81 D(16,15,17,20) 146.4496 -DE/DX = 0.0 ! ! D82 D(19,15,17,2) 109.9921 -DE/DX = 0.0 ! ! D83 D(19,15,17,18) -146.3837 -DE/DX = 0.0 ! ! D84 D(19,15,17,20) -0.0269 -DE/DX = 0.0 ! ! D85 D(3,15,19,21) 108.4062 -DE/DX = 0.0 ! ! D86 D(16,15,19,21) -159.2149 -DE/DX = 0.0 ! ! D87 D(17,15,19,21) -5.5061 -DE/DX = 0.0 ! ! D88 D(2,17,20,21) -108.3949 -DE/DX = 0.0 ! ! D89 D(15,17,20,21) 5.549 -DE/DX = 0.0 ! ! D90 D(18,17,20,21) 159.1566 -DE/DX = 0.0 ! ! D91 D(15,19,21,20) 8.7358 -DE/DX = 0.0 ! ! D92 D(15,19,21,22) 124.6379 -DE/DX = 0.0 ! ! D93 D(15,19,21,23) -108.2418 -DE/DX = 0.0 ! ! D94 D(17,20,21,19) -8.7516 -DE/DX = 0.0 ! ! D95 D(17,20,21,22) -124.6532 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 08 14:41:17 2018.