Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8692. 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 12-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\Exo\E2 Exo 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 -2.02734 -0.70799 -0.70271 C -1.14003 -1.364 0.10876 C -1.12791 1.36407 0.11974 C -2.02193 0.72245 -0.69649 H -2.59987 -1.22695 -1.46492 H -2.59082 1.25259 -1.45357 C 0.64331 -0.68391 -1.00707 H 0.30818 -1.42938 -1.69983 C 0.64405 0.69386 -0.99874 H 0.31624 1.44654 -1.68768 H -0.95181 2.43685 0.0334 H -0.96997 -2.43663 0.01114 C -0.69215 0.76269 1.43036 H 0.30868 1.14805 1.71153 H -1.38683 1.13146 2.21473 C -0.69623 -0.77753 1.42306 H 0.30382 -1.17075 1.69635 H -1.38949 -1.15007 2.2069 O 1.70127 1.16388 -0.18794 O 1.69775 -1.1658 -0.20075 C 2.38137 -0.00483 0.34544 H 2.26727 -0.01081 1.43672 H 3.4136 -0.00437 -0.02945 Add virtual bond connecting atoms C7 and C2 Dist= 4.18D+00. Add virtual bond connecting atoms H8 and C2 Dist= 4.38D+00. Add virtual bond connecting atoms C9 and C3 Dist= 4.16D+00. Add virtual bond connecting atoms H10 and C3 Dist= 4.37D+00. Add virtual bond connecting atoms H10 and H11 Dist= 4.45D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3697 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4305 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0854 calculate D2E/DX2 analytically ! ! R4 R(2,7) 2.2109 calculate D2E/DX2 analytically ! ! R5 R(2,8) 2.3179 calculate D2E/DX2 analytically ! ! R6 R(2,12) 1.0904 calculate D2E/DX2 analytically ! ! R7 R(2,16) 1.5061 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.3701 calculate D2E/DX2 analytically ! ! R9 R(3,9) 2.2 calculate D2E/DX2 analytically ! ! R10 R(3,10) 2.315 calculate D2E/DX2 analytically ! ! R11 R(3,11) 1.0906 calculate D2E/DX2 analytically ! ! R12 R(3,13) 1.5064 calculate D2E/DX2 analytically ! ! R13 R(4,6) 1.0853 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.0714 calculate D2E/DX2 analytically ! ! R15 R(7,9) 1.3778 calculate D2E/DX2 analytically ! ! R16 R(7,20) 1.4122 calculate D2E/DX2 analytically ! ! R17 R(9,10) 1.0717 calculate D2E/DX2 analytically ! ! R18 R(9,19) 1.4128 calculate D2E/DX2 analytically ! ! R19 R(10,11) 2.356 calculate D2E/DX2 analytically ! ! R20 R(13,14) 1.1087 calculate D2E/DX2 analytically ! ! R21 R(13,15) 1.1108 calculate D2E/DX2 analytically ! ! R22 R(13,16) 1.5402 calculate D2E/DX2 analytically ! ! R23 R(16,17) 1.1088 calculate D2E/DX2 analytically ! ! R24 R(16,18) 1.1108 calculate D2E/DX2 analytically ! ! R25 R(19,21) 1.4536 calculate D2E/DX2 analytically ! ! R26 R(20,21) 1.4538 calculate D2E/DX2 analytically ! ! R27 R(21,22) 1.0972 calculate D2E/DX2 analytically ! ! R28 R(21,23) 1.0982 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.2875 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 121.9207 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 118.8931 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 94.3702 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 87.4777 calculate D2E/DX2 analytically ! ! A6 A(1,2,12) 121.2732 calculate D2E/DX2 analytically ! ! A7 A(1,2,16) 121.4254 calculate D2E/DX2 analytically ! ! A8 A(7,2,12) 97.5627 calculate D2E/DX2 analytically ! ! A9 A(7,2,16) 94.7587 calculate D2E/DX2 analytically ! ! A10 A(8,2,12) 78.7524 calculate D2E/DX2 analytically ! ! A11 A(8,2,16) 120.5166 calculate D2E/DX2 analytically ! ! A12 A(12,2,16) 114.5331 calculate D2E/DX2 analytically ! ! A13 A(4,3,9) 94.5903 calculate D2E/DX2 analytically ! ! A14 A(4,3,10) 87.6287 calculate D2E/DX2 analytically ! ! A15 A(4,3,11) 121.2566 calculate D2E/DX2 analytically ! ! A16 A(4,3,13) 121.34 calculate D2E/DX2 analytically ! ! A17 A(9,3,11) 97.4331 calculate D2E/DX2 analytically ! ! A18 A(9,3,13) 95.0323 calculate D2E/DX2 analytically ! ! A19 A(10,3,13) 120.8668 calculate D2E/DX2 analytically ! ! A20 A(11,3,13) 114.511 calculate D2E/DX2 analytically ! ! A21 A(1,4,3) 118.2523 calculate D2E/DX2 analytically ! ! A22 A(1,4,6) 118.911 calculate D2E/DX2 analytically ! ! A23 A(3,4,6) 121.9289 calculate D2E/DX2 analytically ! ! A24 A(2,7,9) 107.7577 calculate D2E/DX2 analytically ! ! A25 A(2,7,20) 102.0722 calculate D2E/DX2 analytically ! ! A26 A(8,7,9) 134.4144 calculate D2E/DX2 analytically ! ! A27 A(8,7,20) 111.4262 calculate D2E/DX2 analytically ! ! A28 A(9,7,20) 109.7175 calculate D2E/DX2 analytically ! ! A29 A(3,9,7) 107.8949 calculate D2E/DX2 analytically ! ! A30 A(3,9,19) 102.0989 calculate D2E/DX2 analytically ! ! A31 A(7,9,10) 134.2857 calculate D2E/DX2 analytically ! ! A32 A(7,9,19) 109.6669 calculate D2E/DX2 analytically ! ! A33 A(10,9,19) 111.3553 calculate D2E/DX2 analytically ! ! A34 A(9,10,11) 89.4405 calculate D2E/DX2 analytically ! ! A35 A(3,13,14) 110.0606 calculate D2E/DX2 analytically ! ! A36 A(3,13,15) 107.5131 calculate D2E/DX2 analytically ! ! A37 A(3,13,16) 113.2237 calculate D2E/DX2 analytically ! ! A38 A(14,13,15) 105.6685 calculate D2E/DX2 analytically ! ! A39 A(14,13,16) 110.5585 calculate D2E/DX2 analytically ! ! A40 A(15,13,16) 109.4924 calculate D2E/DX2 analytically ! ! A41 A(2,16,13) 113.2227 calculate D2E/DX2 analytically ! ! A42 A(2,16,17) 110.0453 calculate D2E/DX2 analytically ! ! A43 A(2,16,18) 107.5357 calculate D2E/DX2 analytically ! ! A44 A(13,16,17) 110.5535 calculate D2E/DX2 analytically ! ! A45 A(13,16,18) 109.4935 calculate D2E/DX2 analytically ! ! A46 A(17,16,18) 105.667 calculate D2E/DX2 analytically ! ! A47 A(9,19,21) 107.0507 calculate D2E/DX2 analytically ! ! A48 A(7,20,21) 107.0447 calculate D2E/DX2 analytically ! ! A49 A(19,21,20) 106.5115 calculate D2E/DX2 analytically ! ! A50 A(19,21,22) 108.7036 calculate D2E/DX2 analytically ! ! A51 A(19,21,23) 108.311 calculate D2E/DX2 analytically ! ! A52 A(20,21,22) 108.6877 calculate D2E/DX2 analytically ! ! A53 A(20,21,23) 108.3043 calculate D2E/DX2 analytically ! ! A54 A(22,21,23) 115.9288 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -66.8932 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,8) -93.2644 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,12) -168.4798 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,16) 31.3977 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,7) 102.1306 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,8) 75.7595 calculate D2E/DX2 analytically ! ! D7 D(5,1,2,12) 0.544 calculate D2E/DX2 analytically ! ! D8 D(5,1,2,16) -159.5785 calculate D2E/DX2 analytically ! ! D9 D(2,1,4,3) 0.0892 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,6) 169.3999 calculate D2E/DX2 analytically ! ! D11 D(5,1,4,3) -169.2739 calculate D2E/DX2 analytically ! ! D12 D(5,1,4,6) 0.0368 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,9) 58.353 calculate D2E/DX2 analytically ! ! D14 D(1,2,7,20) 173.8691 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) -179.2795 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,20) -63.7634 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,9) -63.7254 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,20) 51.7908 calculate D2E/DX2 analytically ! ! D19 D(1,2,16,13) -29.8728 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,17) -154.1517 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,18) 91.218 calculate D2E/DX2 analytically ! ! D22 D(7,2,16,13) 68.2024 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,17) -56.0765 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,18) -170.7068 calculate D2E/DX2 analytically ! ! D25 D(8,2,16,13) 77.6019 calculate D2E/DX2 analytically ! ! D26 D(8,2,16,17) -46.677 calculate D2E/DX2 analytically ! ! D27 D(8,2,16,18) -161.3073 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,13) 168.7567 calculate D2E/DX2 analytically ! ! D29 D(12,2,16,17) 44.4778 calculate D2E/DX2 analytically ! ! D30 D(12,2,16,18) -70.1525 calculate D2E/DX2 analytically ! ! D31 D(9,3,4,1) 67.0992 calculate D2E/DX2 analytically ! ! D32 D(9,3,4,6) -101.8715 calculate D2E/DX2 analytically ! ! D33 D(10,3,4,1) 93.5292 calculate D2E/DX2 analytically ! ! D34 D(10,3,4,6) -75.4415 calculate D2E/DX2 analytically ! ! D35 D(11,3,4,1) 168.6686 calculate D2E/DX2 analytically ! ! D36 D(11,3,4,6) -0.3021 calculate D2E/DX2 analytically ! ! D37 D(13,3,4,1) -31.6393 calculate D2E/DX2 analytically ! ! D38 D(13,3,4,6) 159.39 calculate D2E/DX2 analytically ! ! D39 D(4,3,9,7) -58.4142 calculate D2E/DX2 analytically ! ! D40 D(4,3,9,19) -173.9396 calculate D2E/DX2 analytically ! ! D41 D(11,3,9,7) 179.2129 calculate D2E/DX2 analytically ! ! D42 D(11,3,9,19) 63.6875 calculate D2E/DX2 analytically ! ! D43 D(13,3,9,7) 63.6506 calculate D2E/DX2 analytically ! ! D44 D(13,3,9,19) -51.8747 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,14) 154.5597 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,15) -90.8128 calculate D2E/DX2 analytically ! ! D47 D(4,3,13,16) 30.2617 calculate D2E/DX2 analytically ! ! D48 D(9,3,13,14) 56.0668 calculate D2E/DX2 analytically ! ! D49 D(9,3,13,15) 170.6943 calculate D2E/DX2 analytically ! ! D50 D(9,3,13,16) -68.2313 calculate D2E/DX2 analytically ! ! D51 D(10,3,13,14) 46.6485 calculate D2E/DX2 analytically ! ! D52 D(10,3,13,15) 161.2761 calculate D2E/DX2 analytically ! ! D53 D(10,3,13,16) -77.6495 calculate D2E/DX2 analytically ! ! D54 D(11,3,13,14) -44.471 calculate D2E/DX2 analytically ! ! D55 D(11,3,13,15) 70.1566 calculate D2E/DX2 analytically ! ! D56 D(11,3,13,16) -168.769 calculate D2E/DX2 analytically ! ! D57 D(2,7,9,3) 0.0271 calculate D2E/DX2 analytically ! ! D58 D(2,7,9,10) -96.8062 calculate D2E/DX2 analytically ! ! D59 D(2,7,9,19) 110.4717 calculate D2E/DX2 analytically ! ! D60 D(8,7,9,3) 96.2254 calculate D2E/DX2 analytically ! ! D61 D(8,7,9,10) -0.6078 calculate D2E/DX2 analytically ! ! D62 D(8,7,9,19) -153.3299 calculate D2E/DX2 analytically ! ! D63 D(20,7,9,3) -110.3417 calculate D2E/DX2 analytically ! ! D64 D(20,7,9,10) 152.825 calculate D2E/DX2 analytically ! ! D65 D(20,7,9,19) 0.103 calculate D2E/DX2 analytically ! ! D66 D(2,7,20,21) -113.5823 calculate D2E/DX2 analytically ! ! D67 D(8,7,20,21) 160.4238 calculate D2E/DX2 analytically ! ! D68 D(9,7,20,21) 0.4949 calculate D2E/DX2 analytically ! ! D69 D(7,9,10,11) 127.0468 calculate D2E/DX2 analytically ! ! D70 D(11,9,10,3) -19.4856 calculate D2E/DX2 analytically ! ! D71 D(19,9,10,11) -80.5591 calculate D2E/DX2 analytically ! ! D72 D(3,9,19,21) 113.5678 calculate D2E/DX2 analytically ! ! D73 D(7,9,19,21) -0.6579 calculate D2E/DX2 analytically ! ! D74 D(10,9,19,21) -160.0314 calculate D2E/DX2 analytically ! ! D75 D(3,13,16,2) -0.2179 calculate D2E/DX2 analytically ! ! D76 D(3,13,16,17) 123.7838 calculate D2E/DX2 analytically ! ! D77 D(3,13,16,18) -120.1971 calculate D2E/DX2 analytically ! ! D78 D(14,13,16,2) -124.2444 calculate D2E/DX2 analytically ! ! D79 D(14,13,16,17) -0.2427 calculate D2E/DX2 analytically ! ! D80 D(14,13,16,18) 115.7764 calculate D2E/DX2 analytically ! ! D81 D(15,13,16,2) 119.7326 calculate D2E/DX2 analytically ! ! D82 D(15,13,16,17) -116.2657 calculate D2E/DX2 analytically ! ! D83 D(15,13,16,18) -0.2467 calculate D2E/DX2 analytically ! ! D84 D(9,19,21,20) 0.9372 calculate D2E/DX2 analytically ! ! D85 D(9,19,21,22) -116.0107 calculate D2E/DX2 analytically ! ! D86 D(9,19,21,23) 117.2416 calculate D2E/DX2 analytically ! ! D87 D(7,20,21,19) -0.8772 calculate D2E/DX2 analytically ! ! D88 D(7,20,21,22) 116.0813 calculate D2E/DX2 analytically ! ! D89 D(7,20,21,23) -117.1861 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 -2.027340 -0.707988 -0.702710 2 6 0 -1.140034 -1.363996 0.108764 3 6 0 -1.127906 1.364065 0.119735 4 6 0 -2.021925 0.722450 -0.696486 5 1 0 -2.599867 -1.226948 -1.464921 6 1 0 -2.590821 1.252594 -1.453568 7 6 0 0.643307 -0.683906 -1.007070 8 1 0 0.308183 -1.429382 -1.699832 9 6 0 0.644052 0.693858 -0.998740 10 1 0 0.316243 1.446544 -1.687679 11 1 0 -0.951807 2.436845 0.033404 12 1 0 -0.969971 -2.436634 0.011143 13 6 0 -0.692149 0.762686 1.430356 14 1 0 0.308681 1.148045 1.711533 15 1 0 -1.386828 1.131463 2.214729 16 6 0 -0.696230 -0.777528 1.423064 17 1 0 0.303818 -1.170751 1.696347 18 1 0 -1.389488 -1.150070 2.206904 19 8 0 1.701272 1.163876 -0.187936 20 8 0 1.697747 -1.165801 -0.200746 21 6 0 2.381365 -0.004829 0.345441 22 1 0 2.267267 -0.010805 1.436719 23 1 0 3.413596 -0.004374 -0.029450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369726 0.000000 3 C 2.403914 2.728110 0.000000 4 C 1.430462 2.404042 1.370094 0.000000 5 H 1.085390 2.150902 3.375078 2.173629 0.000000 6 H 2.173748 3.375234 2.151239 1.085296 2.479584 7 C 2.688042 2.210863 2.932758 3.029482 3.320045 8 H 2.639949 2.317893 3.629948 3.326633 2.924537 9 C 3.031360 2.940118 2.200000 2.683209 3.798662 10 H 3.332350 3.639655 2.314976 2.640796 3.962433 11 H 3.404205 3.806245 1.090560 2.148730 4.287710 12 H 2.148449 1.090414 3.805529 3.403991 2.509714 13 C 2.914719 2.543616 1.506409 2.508661 3.997582 14 H 3.838023 3.313306 2.155056 3.378078 4.918344 15 H 3.507889 3.274647 2.123710 3.007626 4.535790 16 C 2.509104 1.506085 2.543901 2.915458 3.488018 17 H 3.376969 2.154640 3.310715 3.836527 4.292803 18 H 3.011336 2.123719 3.278044 3.512262 3.866940 19 O 4.203738 3.814602 2.852891 3.783606 5.083948 20 O 3.786533 2.861482 3.806211 4.200858 4.480108 21 C 4.585819 3.782010 3.773566 4.582959 5.439086 22 H 4.848388 3.899268 3.892546 4.846173 5.795473 23 H 5.527399 4.754285 4.745537 5.524319 6.302143 6 7 8 9 10 6 H 0.000000 7 C 3.795916 0.000000 8 H 3.957002 1.071430 0.000000 9 C 3.314130 1.377789 2.261081 0.000000 10 H 2.922917 2.260313 2.875963 1.071742 0.000000 11 H 2.509961 3.655962 4.420339 2.578777 2.356008 12 H 4.287533 2.590652 2.361286 3.664002 4.429381 13 C 3.487403 3.133228 3.950178 2.773207 3.347635 14 H 4.293705 3.295273 4.275575 2.768454 3.412301 15 H 3.862729 4.218649 4.975417 3.826533 4.269487 16 C 3.998235 2.776450 3.344583 3.134720 3.955796 17 H 4.916655 2.767803 3.406015 3.294847 4.278086 18 H 4.540380 3.831344 4.268804 4.220368 4.981937 19 O 4.475685 2.281352 3.309307 1.412811 2.060931 20 O 5.080356 1.412170 2.060976 2.281534 3.308152 21 C 5.435088 2.304621 3.242002 2.305047 3.241109 22 H 5.792319 3.010385 3.960849 3.010455 3.961341 23 H 6.297706 3.015295 3.803211 3.016194 3.801116 11 12 13 14 15 11 H 0.000000 12 H 4.873564 0.000000 13 C 2.195838 3.510983 0.000000 14 H 2.462915 4.168477 1.108703 0.000000 15 H 2.579039 4.214366 1.110773 1.768681 0.000000 16 C 3.511220 2.195698 1.540237 2.191094 2.178969 17 H 4.166140 2.462704 2.191091 2.318851 2.902963 18 H 4.216827 2.579265 2.178978 2.900087 2.281548 19 O 2.950978 4.487632 2.916897 2.355322 3.912827 20 O 4.478172 2.962538 3.477234 3.307597 4.541646 21 C 4.143570 4.154141 3.348523 2.737032 4.357141 22 H 4.280505 4.289128 3.058835 2.292273 3.906723 23 H 5.002024 5.013302 4.424540 3.741602 5.419459 16 17 18 19 20 16 C 0.000000 17 H 1.108785 0.000000 18 H 1.110765 1.768723 0.000000 19 O 3.480285 3.309665 4.543391 0.000000 20 O 2.918671 2.354150 3.915105 2.329715 0.000000 21 C 3.351108 2.738708 4.358435 1.453578 1.453792 22 H 3.061105 2.295215 3.906785 2.083202 2.083185 23 H 4.426989 3.742931 5.420656 2.078937 2.079037 21 22 23 21 C 0.000000 22 H 1.097243 0.000000 23 H 1.098200 1.861119 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 -2.027340 -0.707988 -0.702710 2 6 0 -1.140034 -1.363996 0.108764 3 6 0 -1.127906 1.364065 0.119735 4 6 0 -2.021925 0.722450 -0.696486 5 1 0 -2.599867 -1.226948 -1.464921 6 1 0 -2.590821 1.252594 -1.453568 7 6 0 0.643307 -0.683906 -1.007070 8 1 0 0.308183 -1.429382 -1.699832 9 6 0 0.644052 0.693858 -0.998740 10 1 0 0.316243 1.446544 -1.687679 11 1 0 -0.951807 2.436845 0.033404 12 1 0 -0.969971 -2.436634 0.011143 13 6 0 -0.692149 0.762686 1.430356 14 1 0 0.308681 1.148045 1.711533 15 1 0 -1.386828 1.131463 2.214729 16 6 0 -0.696230 -0.777528 1.423064 17 1 0 0.303818 -1.170751 1.696347 18 1 0 -1.389488 -1.150070 2.206904 19 8 0 1.701272 1.163876 -0.187936 20 8 0 1.697747 -1.165801 -0.200746 21 6 0 2.381365 -0.004829 0.345441 22 1 0 2.267267 -0.010805 1.436719 23 1 0 3.413596 -0.004374 -0.029450 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9003178 1.0908854 1.0140217 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -3.831117252740 -1.337903629726 -1.327929381704 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 -2.154351843091 -2.577578991181 0.205534242253 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 -2.131433550552 2.577709173985 0.226266427657 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 -3.820884546180 1.365232440954 -1.316167726253 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 -4.913036428212 -2.318595967868 -2.768299427177 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 -4.895942243739 2.367059348135 -2.746845366390 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 1.215674172171 -1.292394945434 -1.903086427509 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 0.582381675233 -2.701140461663 -3.212216882779 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 C9 Shell 9 SP 6 bf 24 - 27 1.217081863600 1.311201690399 -1.887345008822 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 H10 Shell 10 S 6 bf 28 - 28 0.597612545277 2.733572057687 -3.189251041086 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 H11 Shell 11 S 6 bf 29 - 29 -1.798654788608 4.604969594575 0.063124480879 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 -1.832979227438 -4.604571031832 0.021057287435 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 C13 Shell 13 SP 6 bf 31 - 34 -1.307972092609 1.441267610795 2.702981181666 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 H14 Shell 14 S 6 bf 35 - 35 0.583322469742 2.169490695898 3.234328706532 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 H15 Shell 15 S 6 bf 36 - 36 -2.620725194240 2.138155066981 4.185231337696 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 C16 Shell 16 SP 6 bf 37 - 40 -1.315683892194 -1.469315035699 2.689201298705 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 H17 Shell 17 S 6 bf 41 - 41 0.574132991652 -2.212398702678 3.205631325478 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 H18 Shell 18 S 6 bf 42 - 42 -2.625751609839 -2.173317466458 4.170444230706 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 3.214938073088 2.199407106512 -0.355147501374 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 3.208277049784 -2.203044401966 -0.379354893136 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 4.500127719072 -0.009125197338 0.652788954206 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 4.284513747432 -0.020418213506 2.715005509050 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 6.450761614895 -0.008265256164 -0.055652365477 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 383.0881069207 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) = -0.824636123173E-02 A.U. after 16 cycles NFock= 15 Conv=0.98D-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=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.00D-03 Max=3.27D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.37D-04 Max=7.91D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.48D-04 Max=2.28D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.14D-05 Max=4.69D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=7.55D-06 Max=8.69D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.53D-06 Max=1.77D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 66 RMS=3.46D-07 Max=4.32D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 39 RMS=7.94D-08 Max=1.09D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 4 RMS=1.30D-08 Max=1.08D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.88D-09 Max=1.41D-08 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 -- -1.17280 -1.08418 -1.06304 -0.97351 -0.94841 Alpha occ. eigenvalues -- -0.94731 -0.87447 -0.80676 -0.78772 -0.76299 Alpha occ. eigenvalues -- -0.65842 -0.64663 -0.62578 -0.59766 -0.57443 Alpha occ. eigenvalues -- -0.57105 -0.55773 -0.52689 -0.50703 -0.50208 Alpha occ. eigenvalues -- -0.48963 -0.48862 -0.47554 -0.46284 -0.43240 Alpha occ. eigenvalues -- -0.42553 -0.42226 -0.39446 -0.31147 -0.30400 Alpha virt. eigenvalues -- 0.01588 0.01801 0.05804 0.07783 0.08431 Alpha virt. eigenvalues -- 0.10739 0.15038 0.15315 0.15866 0.16942 Alpha virt. eigenvalues -- 0.17708 0.17749 0.18333 0.18441 0.19865 Alpha virt. eigenvalues -- 0.20454 0.20846 0.20869 0.21628 0.21745 Alpha virt. eigenvalues -- 0.22335 0.23067 0.23401 0.23769 0.23983 Alpha virt. eigenvalues -- 0.24105 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17280 -1.08418 -1.06304 -0.97351 -0.94841 1 1 C 1S 0.04903 0.35048 -0.01779 0.11198 0.27997 2 1PX 0.02355 0.09062 -0.00965 0.01397 0.07962 3 1PY 0.00764 0.05562 0.01191 0.02422 -0.16387 4 1PZ 0.01345 0.07755 -0.00460 -0.03742 0.06478 5 2 C 1S 0.07263 0.35316 -0.04680 -0.02412 0.45912 6 1PX 0.01715 -0.03424 -0.01337 -0.01708 -0.04461 7 1PY 0.02470 0.10974 0.00181 -0.00481 -0.01130 8 1PZ 0.00070 0.00301 0.00295 -0.12244 -0.02002 9 3 C 1S 0.07320 0.35403 0.04482 -0.01778 -0.44918 10 1PX 0.01726 -0.03521 0.01397 -0.01676 0.02224 11 1PY -0.02484 -0.10937 0.00262 0.00618 -0.01764 12 1PZ 0.00042 0.00208 -0.00300 -0.12291 -0.00741 13 4 C 1S 0.04914 0.35073 0.01529 0.11509 -0.21122 14 1PX 0.02362 0.09046 0.00926 0.01504 -0.08184 15 1PY -0.00784 -0.05679 0.01228 -0.02182 -0.17777 16 1PZ 0.01341 0.07709 0.00419 -0.03681 -0.07013 17 5 H 1S 0.01251 0.10522 -0.00726 0.05530 0.12434 18 6 H 1S 0.01255 0.10532 0.00649 0.05665 -0.09466 19 7 C 1S 0.29741 0.07875 -0.15706 0.38271 0.06124 20 1PX 0.13008 -0.09625 -0.11236 -0.00916 -0.04891 21 1PY 0.07202 0.01826 0.11532 0.08955 -0.05950 22 1PZ 0.10741 -0.00934 -0.08492 -0.04809 -0.00224 23 8 H 1S 0.07235 0.05519 -0.06698 0.16521 0.06882 24 9 C 1S 0.29712 0.08044 0.15728 0.38367 -0.09122 25 1PX 0.12966 -0.09586 0.11333 -0.00970 0.04778 26 1PY -0.07369 -0.01682 0.11367 -0.08827 -0.05336 27 1PZ 0.10614 -0.00875 0.08607 -0.04942 0.00099 28 10 H 1S 0.07241 0.05575 0.06687 0.16627 -0.07894 29 11 H 1S 0.02657 0.11374 0.02541 0.00010 -0.21490 30 12 H 1S 0.02628 0.11330 -0.02586 -0.00292 0.21568 31 13 C 1S 0.07952 0.32420 0.02450 -0.28938 -0.25469 32 1PX 0.01128 -0.03725 0.00487 -0.00398 0.02702 33 1PY -0.01255 -0.04847 0.01560 0.05386 -0.13119 34 1PZ -0.02323 -0.07908 -0.01025 -0.03555 0.07276 35 14 H 1S 0.04743 0.11295 0.02108 -0.13401 -0.11508 36 15 H 1S 0.02458 0.12577 0.00879 -0.13309 -0.11921 37 16 C 1S 0.07932 0.32381 -0.02658 -0.29212 0.19993 38 1PX 0.01128 -0.03708 -0.00443 -0.00390 -0.03389 39 1PY 0.01283 0.04966 0.01512 -0.05185 -0.14011 40 1PZ -0.02298 -0.07838 0.01082 -0.03493 -0.08239 41 17 H 1S 0.04736 0.11279 -0.02176 -0.13509 0.08895 42 18 H 1S 0.02452 0.12550 -0.00963 -0.13437 0.09487 43 19 O 1S 0.46847 -0.14335 0.62479 -0.06401 0.09616 44 1PX -0.05587 -0.03698 -0.05247 -0.17162 0.06269 45 1PY -0.21117 0.05172 -0.08888 0.04903 -0.02568 46 1PZ -0.03698 -0.00482 -0.03767 -0.15852 0.02819 47 20 O 1S 0.46971 -0.14727 -0.62337 -0.06292 -0.08615 48 1PX -0.05537 -0.03654 0.05254 -0.17119 -0.04195 49 1PY 0.21193 -0.05209 -0.08848 -0.04645 -0.01790 50 1PZ -0.03492 -0.00501 0.03701 -0.15885 -0.01587 51 21 C 1S 0.32920 -0.11989 0.00104 -0.35953 0.01998 52 1PX -0.15360 0.02416 0.00010 -0.02278 0.00237 53 1PY 0.00068 0.00046 0.24930 -0.00011 0.06539 54 1PZ -0.11545 0.03965 0.00113 -0.04275 -0.00030 55 22 H 1S 0.10622 -0.02892 0.00033 -0.18549 0.00752 56 23 H 1S 0.10076 -0.04765 0.00037 -0.16063 0.00991 6 7 8 9 10 O O O O O Eigenvalues -- -0.94731 -0.87447 -0.80676 -0.78772 -0.76299 1 1 C 1S 0.36706 -0.06979 0.01389 -0.29345 -0.20474 2 1PX -0.01243 0.02002 0.00800 -0.01646 0.16987 3 1PY 0.10026 -0.01233 -0.00618 0.19236 -0.22867 4 1PZ -0.02636 -0.01258 -0.02930 0.01108 0.15540 5 2 C 1S 0.01847 -0.02966 -0.06379 -0.05920 0.35859 6 1PX -0.12630 0.03556 0.01628 0.17791 0.03204 7 1PY 0.03541 -0.00036 -0.00219 -0.01313 -0.14281 8 1PZ -0.14921 -0.01254 -0.10853 0.24172 -0.01149 9 3 C 1S 0.09591 -0.03089 0.06019 0.05780 0.35906 10 1PX -0.13234 0.03585 -0.01758 -0.17813 0.03212 11 1PY -0.03055 -0.00014 -0.00502 -0.01039 0.14266 12 1PZ -0.15004 -0.01323 0.10909 -0.24168 -0.00999 13 4 C 1S 0.40874 -0.07027 -0.01184 0.29490 -0.20402 14 1PX 0.00068 0.02006 -0.00939 0.01739 0.17161 15 1PY -0.07102 0.01192 -0.00861 0.19102 0.22644 16 1PZ -0.01559 -0.01274 0.02834 -0.01023 0.15744 17 5 H 1S 0.15814 -0.03041 0.01729 -0.18573 -0.14783 18 6 H 1S 0.17670 -0.03062 -0.01620 0.18658 -0.14739 19 7 C 1S -0.20828 0.24914 0.33514 0.09684 -0.03225 20 1PX -0.00802 -0.11481 0.01906 0.01874 -0.05613 21 1PY -0.03853 0.21872 -0.23472 -0.06822 -0.07890 22 1PZ 0.00092 -0.10903 -0.03233 0.00911 0.01829 23 8 H 1S -0.07741 0.09490 0.25383 0.05702 0.02882 24 9 C 1S -0.19500 0.24913 -0.33417 -0.09711 -0.03555 25 1PX -0.01653 -0.11503 -0.02000 -0.01932 -0.05703 26 1PY 0.04837 -0.21719 -0.23573 -0.06767 0.07647 27 1PZ 0.00120 -0.11167 0.02984 -0.01018 0.01965 28 10 H 1S -0.06466 0.09492 -0.25366 -0.05683 0.02611 29 11 H 1S 0.02305 -0.01170 0.01357 0.01184 0.25236 30 12 H 1S -0.01364 -0.01093 -0.01647 -0.01299 0.25234 31 13 C 1S -0.28254 -0.02135 0.17069 -0.31953 -0.15080 32 1PX -0.03534 0.02520 -0.01199 -0.02645 -0.04344 33 1PY 0.06676 -0.00213 0.09291 -0.17425 0.15509 34 1PZ -0.05252 0.00053 0.00822 -0.02983 -0.18504 35 14 H 1S -0.13467 0.00847 0.09071 -0.19349 -0.08497 36 15 H 1S -0.12452 -0.01836 0.10067 -0.17779 -0.09915 37 16 C 1S -0.32187 -0.02007 -0.16913 0.32001 -0.15081 38 1PX -0.03041 0.02503 0.01272 0.02556 -0.04452 39 1PY -0.04268 0.00122 0.09441 -0.17418 -0.15310 40 1PZ -0.03978 0.00034 -0.00593 0.02868 -0.18644 41 17 H 1S -0.15231 0.00904 -0.08992 0.19360 -0.08474 42 18 H 1S -0.14320 -0.01763 -0.09976 0.17821 -0.09940 43 19 O 1S 0.04815 -0.37432 0.11071 0.04890 0.03235 44 1PX 0.13184 0.10004 0.28313 0.11836 0.01734 45 1PY -0.04607 -0.16853 -0.06321 -0.02419 0.03271 46 1PZ 0.08700 0.07337 0.24226 0.06848 0.02996 47 20 O 1S 0.06375 -0.37358 -0.11187 -0.04821 0.03153 48 1PX 0.14103 0.10060 -0.28356 -0.11799 0.01381 49 1PY 0.04840 0.16761 -0.05929 -0.02339 -0.03379 50 1PZ 0.09139 0.07553 -0.24326 -0.06879 0.02632 51 21 C 1S 0.26809 0.44256 0.00018 0.00000 0.04547 52 1PX 0.03067 0.10143 0.00045 0.00025 0.02865 53 1PY -0.00567 -0.00094 0.27534 0.10240 0.00160 54 1PZ -0.00102 0.07903 0.00162 0.00041 0.01658 55 22 H 1S 0.10710 0.23649 0.00017 -0.00013 0.02294 56 23 H 1S 0.13198 0.23529 0.00008 0.00007 0.03432 11 12 13 14 15 O O O O O Eigenvalues -- -0.65842 -0.64663 -0.62578 -0.59766 -0.57443 1 1 C 1S -0.01661 0.02341 -0.03768 0.23041 -0.01960 2 1PX 0.06691 -0.04141 0.19123 -0.12744 0.04021 3 1PY 0.05242 -0.02043 0.19386 -0.12345 -0.06712 4 1PZ 0.14530 -0.13395 0.17824 -0.10911 -0.03397 5 2 C 1S 0.03954 -0.01042 -0.05459 -0.21556 -0.00914 6 1PX -0.04433 0.09978 0.02431 -0.13662 -0.01380 7 1PY 0.12939 -0.09042 0.30329 0.17848 -0.02795 8 1PZ 0.05232 -0.05778 -0.00515 -0.00028 -0.06467 9 3 C 1S 0.03926 -0.00919 -0.05340 0.21576 -0.00812 10 1PX -0.04607 0.10174 0.02324 0.13793 -0.01314 11 1PY -0.13053 0.09067 -0.30230 0.17742 0.02843 12 1PZ 0.05118 -0.05688 -0.00806 0.00195 -0.06458 13 4 C 1S -0.01546 0.02219 -0.03919 -0.23038 -0.02085 14 1PX 0.06641 -0.04079 0.19039 0.12630 0.04192 15 1PY -0.05359 0.02120 -0.19770 -0.12540 0.06631 16 1PZ 0.14470 -0.13332 0.17682 0.10792 -0.03244 17 5 H 1S -0.11149 0.09123 -0.22606 0.25236 0.01335 18 6 H 1S -0.11063 0.09001 -0.22741 -0.25226 0.01155 19 7 C 1S -0.07966 -0.00018 0.03855 -0.04193 0.02205 20 1PX 0.09353 -0.09660 -0.14368 0.10568 -0.24760 21 1PY 0.26819 -0.01417 -0.07905 0.03025 0.19244 22 1PZ 0.21641 0.17037 -0.02606 0.06767 -0.20939 23 8 H 1S -0.26977 -0.03351 0.08784 -0.09725 0.06755 24 9 C 1S -0.07961 -0.00019 0.03874 0.04101 0.02254 25 1PX 0.09251 -0.09665 -0.14246 -0.10426 -0.24863 26 1PY -0.27068 0.01222 0.07934 0.03200 -0.18932 27 1PZ 0.21376 0.17107 -0.02446 -0.06530 -0.21242 28 10 H 1S -0.26987 -0.03455 0.08678 0.09571 0.06832 29 11 H 1S -0.07731 0.06763 -0.21566 0.24537 0.01523 30 12 H 1S -0.07638 0.06671 -0.21703 -0.24544 0.01487 31 13 C 1S -0.03085 -0.03441 -0.01897 -0.16908 0.00776 32 1PX -0.06259 0.22481 0.00077 -0.01111 -0.01302 33 1PY -0.03059 0.05279 -0.14548 -0.06392 -0.01497 34 1PZ -0.12319 -0.00625 -0.16215 -0.17527 0.08531 35 14 H 1S -0.07936 0.15272 -0.05957 -0.12934 0.00376 36 15 H 1S -0.05226 -0.09650 -0.11976 -0.17261 0.04782 37 16 C 1S -0.03099 -0.03306 -0.01794 0.16943 0.00806 38 1PX -0.06243 0.22427 0.00161 0.01167 -0.01260 39 1PY 0.03207 -0.05455 0.14659 -0.06497 0.01409 40 1PZ -0.12276 -0.00600 -0.16003 0.17462 0.08622 41 17 H 1S -0.07916 0.15360 -0.05843 0.12917 0.00410 42 18 H 1S -0.05260 -0.09487 -0.11915 0.17259 0.04836 43 19 O 1S -0.14897 -0.01859 0.11724 -0.02740 0.15609 44 1PX -0.06216 -0.24131 -0.01924 0.13353 0.32602 45 1PY -0.29092 0.00902 0.18796 -0.04459 0.00439 46 1PZ 0.04468 0.25107 0.11029 0.10931 0.28963 47 20 O 1S -0.14909 -0.01849 0.11720 0.02555 0.15687 48 1PX -0.06111 -0.24167 -0.01878 -0.13366 0.32418 49 1PY 0.29092 -0.01127 -0.18926 -0.04111 -0.00957 50 1PZ 0.04797 0.25057 0.10954 -0.11260 0.28943 51 21 C 1S -0.10274 -0.00357 0.02610 0.00028 -0.14227 52 1PX -0.27780 -0.28400 0.03894 0.00161 -0.31173 53 1PY 0.00098 -0.00159 -0.00181 0.15795 0.00221 54 1PZ -0.13083 0.40335 0.21318 -0.00127 -0.15012 55 22 H 1S -0.13194 0.28730 0.15082 -0.00145 -0.16384 56 23 H 1S -0.19738 -0.25887 -0.00552 0.00150 -0.25123 16 17 18 19 20 O O O O O Eigenvalues -- -0.57105 -0.55773 -0.52689 -0.50703 -0.50208 1 1 C 1S -0.05572 0.00044 -0.00349 0.01829 0.00555 2 1PX 0.03618 0.01897 -0.23223 0.18078 0.01059 3 1PY 0.02463 0.10989 0.28456 0.02580 0.13281 4 1PZ 0.08729 -0.12373 -0.08754 0.25615 0.01622 5 2 C 1S 0.12096 0.01941 0.01794 0.08033 -0.00874 6 1PX -0.02035 0.20458 0.16012 -0.14798 0.04089 7 1PY -0.05857 0.01617 -0.04607 0.39695 -0.00084 8 1PZ 0.04833 0.01644 0.35701 0.05850 0.03070 9 3 C 1S -0.12148 0.01834 0.01790 -0.08031 -0.00611 10 1PX 0.01880 0.20377 0.16036 0.15297 0.03414 11 1PY -0.05950 -0.02050 0.04142 0.39593 -0.01258 12 1PZ -0.05050 0.01706 0.35693 -0.05269 0.03287 13 4 C 1S 0.05568 0.00165 -0.00400 -0.01821 0.00598 14 1PX -0.03480 0.01746 -0.23391 -0.18166 0.01563 15 1PY 0.02595 -0.10848 -0.28234 0.02516 -0.13395 16 1PZ -0.08552 -0.12513 -0.08925 -0.25558 0.02462 17 5 H 1S -0.09409 0.01778 0.03658 -0.20278 -0.05577 18 6 H 1S 0.09295 0.01899 0.03559 0.20152 -0.06320 19 7 C 1S -0.18795 -0.03802 0.03472 0.04073 -0.05845 20 1PX 0.18488 -0.05921 -0.03638 0.01850 0.04367 21 1PY 0.12054 0.02118 0.07259 -0.01541 -0.40676 22 1PZ 0.23763 0.03648 -0.03803 -0.03136 -0.16641 23 8 H 1S -0.30886 -0.03025 0.00095 0.02594 0.24615 24 9 C 1S 0.18818 -0.03650 0.03555 -0.04270 -0.05698 25 1PX -0.18314 -0.06071 -0.03691 -0.01808 0.04634 26 1PY 0.12404 -0.02074 -0.07163 -0.00153 0.40879 27 1PZ -0.23687 0.03544 -0.03940 0.02535 -0.16386 28 10 H 1S 0.30895 -0.02887 0.00210 -0.01713 0.24739 29 11 H 1S -0.09342 0.01853 0.04098 0.27367 -0.00290 30 12 H 1S 0.09225 0.02130 0.04096 -0.27365 0.00621 31 13 C 1S 0.07272 0.03126 -0.00718 -0.03572 0.00249 32 1PX 0.04622 0.37583 -0.20045 0.18595 0.00893 33 1PY 0.02512 -0.01266 0.27050 0.01154 0.02690 34 1PZ 0.10134 -0.21903 -0.22030 0.12198 -0.02853 35 14 H 1S 0.08816 0.19052 -0.10287 0.13491 0.00732 36 15 H 1S 0.06996 -0.26175 0.03910 -0.03649 -0.01297 37 16 C 1S -0.07285 0.02986 -0.00724 0.03605 0.00112 38 1PX -0.04752 0.37571 -0.20253 -0.18522 0.01670 39 1PY 0.02789 0.01316 -0.26735 0.01392 -0.02705 40 1PZ -0.09955 -0.22050 -0.22260 -0.12400 -0.02570 41 17 H 1S -0.08873 0.19021 -0.10286 -0.13468 0.01281 42 18 H 1S -0.06931 -0.26285 0.03864 0.03445 -0.01561 43 19 O 1S -0.08440 0.00337 0.04452 0.02315 -0.13486 44 1PX 0.27431 0.12757 0.03398 -0.06146 0.00942 45 1PY -0.12313 -0.01761 0.06698 0.08320 -0.31061 46 1PZ 0.16668 -0.05317 0.06992 0.08965 -0.04995 47 20 O 1S 0.08433 0.00413 0.04539 -0.02793 -0.13370 48 1PX -0.27658 0.12631 0.03306 0.06318 0.00736 49 1PY -0.12171 0.01653 -0.06932 0.09551 0.30712 50 1PZ -0.16777 -0.05411 0.06827 -0.08911 -0.04199 51 21 C 1S 0.00023 -0.04424 -0.00783 0.00106 0.07003 52 1PX 0.00011 0.14114 -0.00694 -0.00703 -0.36763 53 1PY 0.33570 0.00270 0.00058 -0.04600 0.00207 54 1PZ 0.00442 -0.32563 0.06758 -0.00327 -0.11669 55 22 H 1S 0.00195 -0.24829 0.03313 -0.00114 -0.02051 56 23 H 1S -0.00076 0.15192 -0.02618 -0.00377 -0.20478 21 22 23 24 25 O O O O O Eigenvalues -- -0.48963 -0.48862 -0.47554 -0.46284 -0.43240 1 1 C 1S -0.05867 0.01060 -0.03380 -0.02676 0.03749 2 1PX -0.13547 -0.01233 -0.10146 0.14253 -0.10161 3 1PY -0.28446 -0.00735 -0.00244 0.11819 -0.00030 4 1PZ -0.17767 -0.03058 -0.01968 -0.17497 -0.12538 5 2 C 1S 0.01074 0.00305 -0.01228 -0.02268 0.03818 6 1PX 0.04712 0.04235 -0.08759 0.17862 0.16954 7 1PY 0.06203 0.00032 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H 0.141731 6 H 0.141861 7 C -0.000263 8 H 0.184715 9 C 0.000183 10 H 0.184506 11 H 0.130618 12 H 0.130651 13 C -0.257516 14 H 0.143629 15 H 0.138305 16 C -0.257239 17 H 0.143703 18 H 0.138278 19 O -0.421823 20 O -0.421013 21 C 0.207131 22 H 0.124603 23 H 0.127752 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.061098 2 C 0.043568 3 C 0.045435 4 C -0.062856 7 C 0.184452 9 C 0.184689 13 C 0.024417 16 C 0.024742 19 O -0.421823 20 O -0.421013 21 C 0.459486 APT charges: 1 1 C -0.202829 2 C -0.087083 3 C -0.085182 4 C -0.204716 5 H 0.141731 6 H 0.141861 7 C -0.000263 8 H 0.184715 9 C 0.000183 10 H 0.184506 11 H 0.130618 12 H 0.130651 13 C -0.257516 14 H 0.143629 15 H 0.138305 16 C -0.257239 17 H 0.143703 18 H 0.138278 19 O -0.421823 20 O -0.421013 21 C 0.207131 22 H 0.124603 23 H 0.127752 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.061098 2 C 0.043568 3 C 0.045435 4 C -0.062856 7 C 0.184452 9 C 0.184689 13 C 0.024417 16 C 0.024742 19 O -0.421823 20 O -0.421013 21 C 0.459486 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1970 Y= -0.0039 Z= 0.2595 Tot= 0.3258 N-N= 3.830881069207D+02 E-N=-6.898470288689D+02 KE=-3.755437350545D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.172800 -1.026744 2 O -1.084184 -1.115937 3 O -1.063041 -0.868908 4 O -0.973509 -0.970580 5 O -0.948413 -0.985901 6 O -0.947309 -0.969715 7 O -0.874466 -0.803503 8 O -0.806760 -0.746268 9 O -0.787720 -0.809711 10 O -0.762987 -0.792959 11 O -0.658423 -0.624313 12 O -0.646630 -0.612688 13 O -0.625783 -0.623928 14 O -0.597659 -0.641623 15 O -0.574430 -0.471501 16 O -0.571052 -0.539809 17 O -0.557731 -0.580403 18 O -0.526889 -0.501118 19 O -0.507031 -0.529589 20 O -0.502081 -0.456531 21 O -0.489633 -0.517915 22 O -0.488615 -0.339969 23 O -0.475545 -0.412980 24 O -0.462841 -0.466697 25 O -0.432399 -0.424602 26 O -0.425527 -0.430797 27 O -0.422264 -0.444833 28 O -0.394465 -0.396887 29 O -0.311467 -0.378876 30 O -0.303999 -0.291900 31 V 0.015880 -0.301285 32 V 0.018014 -0.278988 33 V 0.058044 -0.187329 34 V 0.077832 -0.151793 35 V 0.084309 -0.259597 36 V 0.107393 -0.134147 37 V 0.150378 -0.219296 38 V 0.153154 -0.230261 39 V 0.158662 -0.117296 40 V 0.169423 -0.200746 41 V 0.177079 -0.273134 42 V 0.177486 -0.222894 43 V 0.183326 -0.192506 44 V 0.184406 -0.245920 45 V 0.198654 -0.253212 46 V 0.204542 -0.242530 47 V 0.208457 -0.255543 48 V 0.208691 -0.237914 49 V 0.216283 -0.266181 50 V 0.217455 -0.265480 51 V 0.223347 -0.252865 52 V 0.230669 -0.265878 53 V 0.234010 -0.247183 54 V 0.237689 -0.268800 55 V 0.239830 -0.206094 56 V 0.241054 -0.245297 Total kinetic energy from orbitals=-3.755437350545D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 69.512 -0.174 82.433 17.116 0.108 46.113 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 0.000233069 0.000067811 0.000193379 2 6 -0.016106312 -0.005896428 0.009790642 3 6 -0.016371375 0.005955628 0.010096946 4 6 0.000210120 -0.000093245 0.000172026 5 1 0.000010036 -0.000051787 0.000010692 6 1 0.000010286 0.000051478 0.000004598 7 6 0.015952822 0.005729546 -0.009954849 8 1 -0.000081090 -0.000045877 0.000008981 9 6 0.016256838 -0.005768244 -0.010244841 10 1 -0.000071644 0.000041160 0.000003626 11 1 -0.000028095 -0.000003984 -0.000013582 12 1 -0.000041901 0.000006648 -0.000011071 13 6 -0.000026890 -0.000011403 -0.000059048 14 1 -0.000001473 0.000024673 0.000017191 15 1 -0.000009181 0.000018446 0.000016029 16 6 -0.000022335 0.000017268 -0.000066840 17 1 -0.000002197 -0.000026741 0.000015376 18 1 -0.000006698 -0.000018521 0.000017500 19 8 0.000043347 0.000013179 -0.000006432 20 8 0.000052601 -0.000007652 -0.000008954 21 6 0.000004346 -0.000003127 -0.000009841 22 1 -0.000007958 0.000000922 0.000026964 23 1 0.000003684 0.000000248 0.000001507 ------------------------------------------------------------------- Cartesian Forces: Max 0.016371375 RMS 0.004792253 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013617025 RMS 0.001721248 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 --- -0.02869 0.00192 0.00374 0.00475 0.00516 Eigenvalues --- 0.00788 0.00866 0.01035 0.01181 0.01336 Eigenvalues --- 0.01501 0.01866 0.01942 0.01960 0.02384 Eigenvalues --- 0.02640 0.02713 0.02838 0.03061 0.03322 Eigenvalues --- 0.04379 0.05206 0.05219 0.05399 0.05685 Eigenvalues --- 0.06199 0.06364 0.06693 0.06953 0.07397 Eigenvalues --- 0.07552 0.08541 0.08941 0.09141 0.10223 Eigenvalues --- 0.10244 0.10460 0.11467 0.13817 0.20154 Eigenvalues --- 0.22205 0.23345 0.23714 0.23965 0.24433 Eigenvalues --- 0.25050 0.25097 0.25149 0.25564 0.26527 Eigenvalues --- 0.26939 0.27615 0.28321 0.30823 0.31907 Eigenvalues --- 0.32809 0.34619 0.36026 0.37258 0.42136 Eigenvalues --- 0.52822 0.53834 0.61592 Eigenvectors required to have negative eigenvalues: R4 R9 D62 D60 D64 1 -0.50323 -0.45928 0.22596 0.22009 -0.20701 D58 D67 D74 A34 D69 1 -0.19764 -0.17017 0.15375 -0.14819 0.14573 RFO step: Lambda0=9.625371220D-03 Lambda=-2.76854023D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.896 Iteration 1 RMS(Cart)= 0.02855450 RMS(Int)= 0.00154656 Iteration 2 RMS(Cart)= 0.00134117 RMS(Int)= 0.00085233 Iteration 3 RMS(Cart)= 0.00000154 RMS(Int)= 0.00085233 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00085233 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58841 0.00008 0.00000 0.03270 0.03281 2.62122 R2 2.70318 0.00079 0.00000 -0.03977 -0.03952 2.66367 R3 2.05109 0.00001 0.00000 -0.00021 -0.00021 2.05088 R4 4.17792 0.01362 0.00000 -0.15439 -0.15499 4.02293 R5 4.38018 0.00625 0.00000 0.06362 0.06367 4.44385 R6 2.06058 -0.00001 0.00000 -0.00110 -0.00110 2.05949 R7 2.84609 0.00045 0.00000 0.00381 0.00394 2.85002 R8 2.58910 0.00016 0.00000 0.03306 0.03318 2.62229 R9 4.15740 0.01180 0.00000 -0.15284 -0.15356 4.00384 R10 4.37467 0.00487 0.00000 0.05157 0.05142 4.42609 R11 2.06086 -0.00060 0.00000 -0.00172 -0.00195 2.05891 R12 2.84670 0.00038 0.00000 0.00375 0.00383 2.85053 R13 2.05091 0.00002 0.00000 -0.00021 -0.00021 2.05070 R14 2.02471 -0.00143 0.00000 0.00077 0.00157 2.02628 R15 2.60364 -0.00125 0.00000 0.03599 0.03633 2.63997 R16 2.66862 0.00019 0.00000 0.00158 0.00186 2.67047 R17 2.02530 -0.00074 0.00000 0.00075 0.00147 2.02677 R18 2.66983 0.00022 0.00000 0.00224 0.00254 2.67236 R19 4.45221 0.00268 0.00000 0.04577 0.04619 4.49840 R20 2.09515 0.00001 0.00000 -0.00069 -0.00069 2.09446 R21 2.09906 0.00002 0.00000 -0.00149 -0.00149 2.09756 R22 2.91063 0.00118 0.00000 0.00155 0.00182 2.91245 R23 2.09530 0.00001 0.00000 -0.00079 -0.00079 2.09451 R24 2.09904 0.00002 0.00000 -0.00144 -0.00144 2.09761 R25 2.74686 -0.00037 0.00000 -0.00336 -0.00405 2.74282 R26 2.74727 -0.00040 0.00000 -0.00310 -0.00380 2.74347 R27 2.07349 0.00003 0.00000 0.00066 0.00066 2.07415 R28 2.07530 0.00000 0.00000 0.00014 0.00014 2.07544 A1 2.06451 0.00042 0.00000 -0.00860 -0.00939 2.05511 A2 2.12792 -0.00026 0.00000 -0.01136 -0.01097 2.11695 A3 2.07508 -0.00016 0.00000 0.02003 0.02042 2.09550 A4 1.64707 -0.00022 0.00000 0.02812 0.02816 1.67524 A5 1.52677 0.00074 0.00000 0.02451 0.02596 1.55273 A6 2.11662 0.00029 0.00000 -0.00834 -0.00907 2.10755 A7 2.11927 -0.00073 0.00000 -0.02316 -0.02551 2.09376 A8 1.70279 -0.00026 0.00000 0.00602 0.00530 1.70809 A9 1.65385 0.00047 0.00000 0.04903 0.05073 1.70458 A10 1.37449 0.00025 0.00000 0.00529 0.00566 1.38015 A11 2.10341 -0.00086 0.00000 0.05094 0.04988 2.15329 A12 1.99898 0.00045 0.00000 0.00391 0.00282 2.00180 A13 1.65091 -0.00016 0.00000 0.02851 0.02854 1.67946 A14 1.52941 0.00040 0.00000 0.02769 0.02883 1.55824 A15 2.11633 0.00042 0.00000 -0.00898 -0.00963 2.10670 A16 2.11778 -0.00070 0.00000 -0.02319 -0.02547 2.09231 A17 1.70053 -0.00131 0.00000 0.00372 0.00297 1.70350 A18 1.65863 0.00067 0.00000 0.04766 0.04931 1.70794 A19 2.10952 -0.00024 0.00000 0.04896 0.04824 2.15777 A20 1.99859 0.00055 0.00000 0.00507 0.00419 2.00278 A21 2.06389 0.00046 0.00000 -0.00841 -0.00919 2.05470 A22 2.07539 -0.00020 0.00000 0.02003 0.02041 2.09580 A23 2.12806 -0.00028 0.00000 -0.01150 -0.01111 2.11695 A24 1.88073 -0.00087 0.00000 0.00133 0.00077 1.88150 A25 1.78150 0.00163 0.00000 0.00581 0.00594 1.78743 A26 2.34597 0.00180 0.00000 -0.03319 -0.03659 2.30938 A27 1.94475 -0.00077 0.00000 -0.01013 -0.01493 1.92982 A28 1.91493 0.00006 0.00000 -0.00745 -0.00794 1.90699 A29 1.88312 -0.00004 0.00000 0.00136 0.00102 1.88414 A30 1.78196 0.00125 0.00000 0.00766 0.00786 1.78982 A31 2.34373 0.00140 0.00000 -0.02960 -0.03278 2.31095 A32 1.91405 -0.00013 0.00000 -0.00819 -0.00874 1.90530 A33 1.94352 -0.00040 0.00000 -0.01179 -0.01607 1.92745 A34 1.56103 0.00323 0.00000 -0.09465 -0.09419 1.46684 A35 1.92092 -0.00003 0.00000 -0.00089 -0.00066 1.92026 A36 1.87646 -0.00011 0.00000 0.00595 0.00618 1.88264 A37 1.97613 0.00023 0.00000 -0.01004 -0.01083 1.96529 A38 1.84426 0.00003 0.00000 0.00244 0.00231 1.84657 A39 1.92961 -0.00012 0.00000 0.00184 0.00220 1.93181 A40 1.91100 0.00000 0.00000 0.00171 0.00181 1.91281 A41 1.97611 0.00032 0.00000 -0.00981 -0.01056 1.96555 A42 1.92065 -0.00014 0.00000 -0.00081 -0.00061 1.92004 A43 1.87685 -0.00005 0.00000 0.00570 0.00594 1.88279 A44 1.92952 -0.00008 0.00000 0.00197 0.00232 1.93184 A45 1.91102 -0.00010 0.00000 0.00158 0.00168 1.91270 A46 1.84424 0.00004 0.00000 0.00234 0.00221 1.84645 A47 1.86839 0.00030 0.00000 0.00668 0.00727 1.87566 A48 1.86828 0.00021 0.00000 0.00646 0.00702 1.87530 A49 1.85898 -0.00042 0.00000 0.00192 0.00126 1.86023 A50 1.89724 -0.00015 0.00000 0.00056 0.00072 1.89795 A51 1.89038 0.00034 0.00000 -0.00077 -0.00063 1.88976 A52 1.89696 -0.00012 0.00000 0.00053 0.00072 1.89768 A53 1.89027 0.00032 0.00000 -0.00095 -0.00084 1.88942 A54 2.02334 0.00000 0.00000 -0.00103 -0.00104 2.02230 D1 -1.16751 -0.00043 0.00000 0.01611 0.01521 -1.15229 D2 -1.62777 0.00067 0.00000 0.01647 0.01770 -1.61007 D3 -2.94053 -0.00004 0.00000 -0.00722 -0.00694 -2.94747 D4 0.54799 -0.00013 0.00000 0.08797 0.08745 0.63544 D5 1.78252 -0.00043 0.00000 0.01876 0.01784 1.80036 D6 1.32225 0.00067 0.00000 0.01912 0.02033 1.34258 D7 0.00949 -0.00004 0.00000 -0.00457 -0.00431 0.00518 D8 -2.78517 -0.00013 0.00000 0.09062 0.09007 -2.69510 D9 0.00156 0.00008 0.00000 -0.00040 -0.00037 0.00119 D10 2.95659 -0.00005 0.00000 -0.00097 -0.00101 2.95558 D11 -2.95439 0.00008 0.00000 0.00044 0.00050 -2.95388 D12 0.00064 -0.00004 0.00000 -0.00013 -0.00013 0.00051 D13 1.01845 -0.00044 0.00000 -0.00113 -0.00042 1.01803 D14 3.03459 0.00003 0.00000 -0.00630 -0.00630 3.02829 D15 -3.12902 -0.00023 0.00000 -0.00284 -0.00259 -3.13161 D16 -1.11288 0.00024 0.00000 -0.00801 -0.00847 -1.12135 D17 -1.11222 0.00027 0.00000 0.01125 0.01164 -1.10058 D18 0.90392 0.00074 0.00000 0.00608 0.00575 0.90967 D19 -0.52138 0.00010 0.00000 -0.08339 -0.08278 -0.60416 D20 -2.69045 0.00009 0.00000 -0.07816 -0.07767 -2.76812 D21 1.59205 0.00014 0.00000 -0.08362 -0.08323 1.50882 D22 1.19036 0.00001 0.00000 -0.02321 -0.02337 1.16698 D23 -0.97872 0.00000 0.00000 -0.01797 -0.01826 -0.99698 D24 -2.97940 0.00005 0.00000 -0.02344 -0.02382 -3.00322 D25 1.35441 -0.00015 0.00000 -0.02515 -0.02507 1.32934 D26 -0.81467 -0.00017 0.00000 -0.01992 -0.01996 -0.83462 D27 -2.81534 -0.00012 0.00000 -0.02538 -0.02552 -2.84086 D28 2.94536 0.00003 0.00000 0.00767 0.00797 2.95333 D29 0.77628 0.00001 0.00000 0.01291 0.01308 0.78936 D30 -1.22439 0.00006 0.00000 0.00744 0.00752 -1.21687 D31 1.17110 0.00060 0.00000 -0.01670 -0.01590 1.15520 D32 -1.77799 0.00072 0.00000 -0.01966 -0.01881 -1.79680 D33 1.63239 -0.00025 0.00000 -0.01569 -0.01673 1.61567 D34 -1.31670 -0.00013 0.00000 -0.01866 -0.01963 -1.33634 D35 2.94382 -0.00097 0.00000 0.00400 0.00356 2.94738 D36 -0.00527 -0.00085 0.00000 0.00103 0.00065 -0.00462 D37 -0.55221 0.00003 0.00000 -0.08698 -0.08652 -0.63873 D38 2.78188 0.00014 0.00000 -0.08995 -0.08943 2.69245 D39 -1.01952 0.00010 0.00000 0.00524 0.00450 -1.01502 D40 -3.03582 -0.00031 0.00000 0.01036 0.01029 -3.02553 D41 3.12786 -0.00006 0.00000 0.00792 0.00765 3.13551 D42 1.11156 -0.00048 0.00000 0.01304 0.01344 1.12500 D43 1.11091 -0.00054 0.00000 -0.00676 -0.00717 1.10375 D44 -0.90539 -0.00095 0.00000 -0.00163 -0.00138 -0.90676 D45 2.69758 -0.00021 0.00000 0.07648 0.07600 2.77357 D46 -1.58498 -0.00025 0.00000 0.08217 0.08178 -1.50320 D47 0.52817 -0.00019 0.00000 0.08213 0.08150 0.60966 D48 0.97855 -0.00031 0.00000 0.01691 0.01720 0.99575 D49 2.97918 -0.00036 0.00000 0.02260 0.02298 3.00216 D50 -1.19086 -0.00029 0.00000 0.02256 0.02270 -1.16816 D51 0.81417 0.00000 0.00000 0.01516 0.01519 0.82936 D52 2.81480 -0.00005 0.00000 0.02084 0.02098 2.83577 D53 -1.35524 0.00002 0.00000 0.02080 0.02069 -1.33455 D54 -0.77616 0.00072 0.00000 -0.01100 -0.01117 -0.78734 D55 1.22446 0.00068 0.00000 -0.00531 -0.00539 1.21907 D56 -2.94557 0.00074 0.00000 -0.00535 -0.00567 -2.95125 D57 0.00047 0.00021 0.00000 -0.00226 -0.00227 -0.00180 D58 -1.68959 0.00375 0.00000 -0.13430 -0.13348 -1.82307 D59 1.92810 0.00158 0.00000 0.00343 0.00320 1.93129 D60 1.67945 -0.00403 0.00000 0.13850 0.13721 1.81666 D61 -0.01061 -0.00049 0.00000 0.00647 0.00600 -0.00460 D62 -2.67611 -0.00266 0.00000 0.14419 0.14268 -2.53343 D63 -1.92583 -0.00127 0.00000 -0.00616 -0.00579 -1.93162 D64 2.66730 0.00227 0.00000 -0.13819 -0.13700 2.53030 D65 0.00180 0.00010 0.00000 -0.00046 -0.00032 0.00148 D66 -1.98239 -0.00024 0.00000 0.01824 0.01888 -1.96350 D67 2.79992 0.00236 0.00000 -0.09648 -0.09730 2.70263 D68 0.00864 -0.00041 0.00000 0.01965 0.01949 0.02813 D69 2.21739 -0.00302 0.00000 0.08665 0.08522 2.30261 D70 -0.34009 0.00044 0.00000 0.00648 0.00547 -0.33461 D71 -1.40602 -0.00076 0.00000 -0.05214 -0.05137 -1.45739 D72 1.98213 0.00077 0.00000 -0.01689 -0.01752 1.96462 D73 -0.01148 0.00026 0.00000 -0.01893 -0.01900 -0.03049 D74 -2.79308 -0.00190 0.00000 0.09074 0.09132 -2.70175 D75 -0.00380 0.00007 0.00000 0.00055 0.00058 -0.00323 D76 2.16044 0.00005 0.00000 -0.00628 -0.00623 2.15420 D77 -2.09784 0.00000 0.00000 -0.00136 -0.00120 -2.09904 D78 -2.16847 0.00004 0.00000 0.00776 0.00774 -2.16073 D79 -0.00424 0.00002 0.00000 0.00093 0.00093 -0.00330 D80 2.02068 -0.00003 0.00000 0.00584 0.00596 2.02664 D81 2.08973 0.00007 0.00000 0.00272 0.00258 2.09231 D82 -2.02922 0.00006 0.00000 -0.00411 -0.00423 -2.03345 D83 -0.00430 0.00001 0.00000 0.00081 0.00080 -0.00350 D84 0.01636 -0.00050 0.00000 0.03030 0.03039 0.04675 D85 -2.02477 -0.00005 0.00000 0.02838 0.02852 -1.99625 D86 2.04625 -0.00018 0.00000 0.02980 0.02975 2.07601 D87 -0.01531 0.00056 0.00000 -0.03055 -0.03056 -0.04587 D88 2.02600 0.00009 0.00000 -0.02861 -0.02868 1.99732 D89 -2.04528 0.00022 0.00000 -0.03017 -0.03006 -2.07534 Item Value Threshold Converged? Maximum Force 0.013617 0.000450 NO RMS Force 0.001721 0.000300 NO Maximum Displacement 0.112210 0.001800 NO RMS Displacement 0.028905 0.001200 NO Predicted change in Energy= 4.250849D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.027450 -0.698419 -0.689635 2 6 0 -1.087667 -1.350297 0.095142 3 6 0 -1.077852 1.350642 0.105358 4 6 0 -2.023123 0.711114 -0.683978 5 1 0 -2.625497 -1.237345 -1.417463 6 1 0 -2.618044 1.259761 -1.406945 7 6 0 0.613227 -0.692957 -1.003424 8 1 0 0.357276 -1.409211 -1.759211 9 6 0 0.614403 0.704018 -0.993371 10 1 0 0.363427 1.432925 -1.739033 11 1 0 -0.908984 2.422977 0.012341 12 1 0 -0.924968 -2.423172 -0.005883 13 6 0 -0.693058 0.764218 1.440807 14 1 0 0.296526 1.152285 1.754725 15 1 0 -1.416611 1.134684 2.196642 16 6 0 -0.696259 -0.776965 1.434046 17 1 0 0.292742 -1.171902 1.741265 18 1 0 -1.418755 -1.150946 2.189195 19 8 0 1.690394 1.161672 -0.197994 20 8 0 1.685875 -1.165746 -0.214184 21 6 0 2.361591 -0.006935 0.341005 22 1 0 2.235743 -0.014401 1.431335 23 1 0 3.398233 -0.006589 -0.021737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387088 0.000000 3 C 2.394243 2.700976 0.000000 4 C 1.409551 2.394059 1.387654 0.000000 5 H 1.085281 2.160013 3.378145 2.167336 0.000000 6 H 2.167441 3.377975 2.160442 1.085184 2.497139 7 C 2.659260 2.128845 2.874969 3.003964 3.310154 8 H 2.708530 2.351586 3.626707 3.364254 3.007202 9 C 3.006405 2.881338 2.118739 2.655620 3.800749 10 H 3.370483 3.635408 2.342185 2.707355 4.020873 11 H 3.389226 3.778410 1.089528 2.157925 4.288206 12 H 2.158184 1.089835 3.778548 3.389618 2.508096 13 C 2.908383 2.537263 1.508438 2.507310 3.988770 14 H 3.847189 3.306527 2.156078 3.394507 4.930652 15 H 3.473325 3.271030 2.129523 2.974095 4.488840 16 C 2.507640 1.508168 2.537270 2.908775 3.473472 17 H 3.393634 2.155707 3.304232 3.845878 4.300926 18 H 2.977071 2.129417 3.273612 3.476730 3.804165 19 O 4.186169 3.756799 2.791222 3.772186 5.086188 20 O 3.772695 2.796833 3.751334 4.183297 4.476710 21 C 4.561146 3.709777 3.705174 4.559814 5.429288 22 H 4.810531 3.822967 3.821187 4.810287 5.765665 23 H 5.510240 4.684283 4.679056 5.508607 6.304612 6 7 8 9 10 6 H 0.000000 7 C 3.796979 0.000000 8 H 4.012484 1.072261 0.000000 9 C 3.305844 1.397012 2.262380 0.000000 10 H 3.004902 2.263382 2.842214 1.072523 0.000000 11 H 2.507654 3.613579 4.407661 2.507386 2.380450 12 H 4.288762 2.520868 2.397171 3.622722 4.419644 13 C 3.472869 3.131135 4.008381 2.763748 3.416828 14 H 4.301444 3.333557 4.348873 2.802502 3.505649 15 H 3.800648 4.207249 5.026615 3.806136 4.329783 16 C 3.989077 2.768225 3.421485 3.131054 4.009361 17 H 4.929186 2.804535 3.509104 3.331782 4.347711 18 H 4.492440 3.812023 4.337153 4.207535 5.028273 19 O 4.475915 2.290995 3.289991 1.414153 2.051638 20 O 5.082271 1.413153 2.052208 2.291550 3.290459 21 C 5.427394 2.309739 3.224060 2.310558 3.223726 22 H 5.765290 3.003506 3.956478 3.004009 3.956204 23 H 6.302224 3.031678 3.772742 3.032943 3.772446 11 12 13 14 15 11 H 0.000000 12 H 4.846210 0.000000 13 C 2.199687 3.508013 0.000000 14 H 2.470590 4.168415 1.108340 0.000000 15 H 2.586224 4.213214 1.109982 1.769305 0.000000 16 C 3.508009 2.199022 1.541202 2.193277 2.180565 17 H 4.166111 2.470024 2.193316 2.324229 2.906819 18 H 4.215624 2.584715 2.180499 2.904449 2.285643 19 O 2.896877 4.441636 2.919672 2.399180 3.922817 20 O 4.434359 2.905341 3.481821 3.343674 4.552964 21 C 4.087683 4.093898 3.336934 2.758059 4.361364 22 H 4.224176 4.225857 3.030547 2.286110 3.904585 23 H 4.945308 4.952796 4.412691 3.757578 5.422770 16 17 18 19 20 16 C 0.000000 17 H 1.108369 0.000000 18 H 1.110005 1.769266 0.000000 19 O 3.481089 3.340617 4.551228 0.000000 20 O 2.922734 2.400966 3.926216 2.327479 0.000000 21 C 3.337384 2.756449 4.360686 1.451437 1.451782 22 H 3.029546 2.282787 3.901467 2.082130 2.082230 23 H 4.413349 3.756355 5.422282 2.076684 2.076740 21 22 23 21 C 0.000000 22 H 1.097595 0.000000 23 H 1.098275 1.860877 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 -2.022647 -0.701727 -0.697554 2 6 0 -1.086404 -1.350687 0.093845 3 6 0 -1.078760 1.350277 0.096650 4 6 0 -2.019454 0.707819 -0.695769 5 1 0 -2.616518 -1.243136 -1.426958 6 1 0 -2.611076 1.253995 -1.423299 7 6 0 0.619604 -0.695024 -0.997768 8 1 0 0.368109 -1.413563 -1.752880 9 6 0 0.619634 0.701975 -0.991568 10 1 0 0.371928 1.428622 -1.740522 11 1 0 -0.910256 2.422485 0.001541 12 1 0 -0.922347 -2.423707 -0.003377 13 6 0 -0.700385 0.767846 1.435676 14 1 0 0.287266 1.157567 1.753607 15 1 0 -1.428109 1.139818 2.186752 16 6 0 -0.702343 -0.773353 1.433156 17 1 0 0.285373 -1.166650 1.746548 18 1 0 -1.428422 -1.145825 2.185608 19 8 0 1.691158 1.162680 -0.191933 20 8 0 1.688547 -1.164777 -0.201717 21 6 0 2.360488 -0.003900 0.353737 22 1 0 2.229036 -0.008459 1.443422 23 1 0 3.398982 -0.003727 -0.003666 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9061190 1.1038562 1.0283328 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 383.8352872696 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\Exo\E2 Exo TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001348 0.000987 -0.000349 Ang= 0.20 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) = -0.536546381369E-02 A.U. after 16 cycles NFock= 15 Conv=0.82D-08 -V/T= 0.9999 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 -0.003934001 0.007975998 -0.004482019 2 6 0.005999666 -0.002688311 0.002664197 3 6 0.005974187 0.002392091 0.002650972 4 6 -0.004006729 -0.007884417 -0.004527218 5 1 -0.000511580 0.000019396 0.000314094 6 1 -0.000512204 -0.000018207 0.000315122 7 6 -0.002113862 -0.008018536 0.002028148 8 1 -0.000184282 -0.000014099 -0.001625855 9 6 -0.001852222 0.008023354 0.002378986 10 1 0.000010403 -0.000157206 -0.001898809 11 1 -0.000353966 0.000603389 0.000385856 12 1 -0.000217106 -0.000302593 0.000165862 13 6 -0.000143737 -0.000122054 0.000496245 14 1 0.000004771 -0.000094405 -0.000143599 15 1 0.000068125 -0.000044932 0.000151756 16 6 -0.000111753 0.000157537 0.000458219 17 1 0.000010840 0.000099824 -0.000146735 18 1 0.000069217 0.000040395 0.000149167 19 8 0.000905182 0.000219131 0.000149774 20 8 0.000967657 -0.000175576 0.000155704 21 6 -0.000057803 -0.000014373 0.000373543 22 1 0.000014950 -0.000008120 0.000007178 23 1 -0.000025753 0.000011713 -0.000020590 ------------------------------------------------------------------- Cartesian Forces: Max 0.008023354 RMS 0.002563708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007113403 RMS 0.001026903 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 --- -0.05435 0.00192 0.00374 0.00479 0.00528 Eigenvalues --- 0.00786 0.00865 0.01054 0.01306 0.01335 Eigenvalues --- 0.01562 0.01875 0.01943 0.01960 0.02382 Eigenvalues --- 0.02640 0.02744 0.02842 0.03069 0.03470 Eigenvalues --- 0.04396 0.05180 0.05190 0.05379 0.05684 Eigenvalues --- 0.06198 0.06363 0.06695 0.06969 0.07487 Eigenvalues --- 0.07559 0.08540 0.08940 0.09145 0.10213 Eigenvalues --- 0.10239 0.10454 0.11442 0.13804 0.20129 Eigenvalues --- 0.22146 0.23291 0.23709 0.23957 0.24414 Eigenvalues --- 0.25050 0.25097 0.25149 0.25557 0.26523 Eigenvalues --- 0.26935 0.27612 0.28317 0.30810 0.31894 Eigenvalues --- 0.32803 0.34609 0.35791 0.37239 0.42080 Eigenvalues --- 0.52812 0.53806 0.61212 Eigenvectors required to have negative eigenvalues: R4 R9 D62 D60 D64 1 -0.50969 -0.46357 0.21633 0.21248 -0.19916 D58 D67 D74 A34 D69 1 -0.19287 -0.17595 0.15881 -0.15527 0.14005 RFO step: Lambda0=4.640066505D-04 Lambda=-5.43503992D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00842721 RMS(Int)= 0.00007484 Iteration 2 RMS(Cart)= 0.00007346 RMS(Int)= 0.00004136 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004136 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62122 0.00711 0.00000 0.00512 0.00514 2.62635 R2 2.66367 -0.00433 0.00000 -0.00604 -0.00600 2.65767 R3 2.05088 0.00006 0.00000 0.00027 0.00027 2.05116 R4 4.02293 -0.00178 0.00000 0.04264 0.04268 4.06562 R5 4.44385 0.00007 0.00000 0.01982 0.01974 4.46359 R6 2.05949 0.00025 0.00000 -0.00049 -0.00049 2.05900 R7 2.85002 0.00060 0.00000 -0.00146 -0.00145 2.84857 R8 2.62229 0.00710 0.00000 0.00477 0.00479 2.62708 R9 4.00384 -0.00159 0.00000 0.04945 0.04953 4.05337 R10 4.42609 -0.00008 0.00000 0.03217 0.03215 4.45824 R11 2.05891 0.00057 0.00000 0.00050 0.00049 2.05940 R12 2.85053 0.00057 0.00000 -0.00167 -0.00165 2.84888 R13 2.05070 0.00006 0.00000 0.00032 0.00032 2.05102 R14 2.02628 0.00105 0.00000 0.00188 0.00188 2.02816 R15 2.63997 0.00599 0.00000 0.00579 0.00573 2.64570 R16 2.67047 0.00060 0.00000 -0.00189 -0.00189 2.66859 R17 2.02677 0.00095 0.00000 0.00185 0.00183 2.02861 R18 2.67236 0.00055 0.00000 -0.00273 -0.00273 2.66963 R19 4.49840 0.00021 0.00000 0.05990 0.05987 4.55826 R20 2.09446 -0.00007 0.00000 0.00042 0.00042 2.09488 R21 2.09756 0.00004 0.00000 0.00028 0.00028 2.09784 R22 2.91245 0.00017 0.00000 -0.00052 -0.00050 2.91195 R23 2.09451 -0.00007 0.00000 0.00045 0.00045 2.09496 R24 2.09761 0.00004 0.00000 0.00026 0.00026 2.09787 R25 2.74282 0.00092 0.00000 0.00163 0.00163 2.74444 R26 2.74347 0.00093 0.00000 0.00136 0.00136 2.74483 R27 2.07415 0.00001 0.00000 -0.00007 -0.00007 2.07409 R28 2.07544 -0.00002 0.00000 -0.00014 -0.00014 2.07530 A1 2.05511 0.00003 0.00000 0.00443 0.00435 2.05947 A2 2.11695 0.00014 0.00000 -0.00244 -0.00247 2.11448 A3 2.09550 -0.00009 0.00000 0.00096 0.00094 2.09643 A4 1.67524 0.00030 0.00000 -0.00876 -0.00872 1.66651 A5 1.55273 -0.00008 0.00000 -0.01178 -0.01175 1.54098 A6 2.10755 0.00021 0.00000 -0.00068 -0.00068 2.10687 A7 2.09376 -0.00032 0.00000 0.00559 0.00541 2.09917 A8 1.70809 -0.00010 0.00000 0.00500 0.00497 1.71306 A9 1.70458 -0.00009 0.00000 -0.01146 -0.01140 1.69318 A10 1.38015 0.00002 0.00000 0.00888 0.00886 1.38902 A11 2.15329 0.00031 0.00000 -0.01178 -0.01176 2.14153 A12 2.00180 0.00005 0.00000 0.00158 0.00161 2.00341 A13 1.67946 0.00026 0.00000 -0.01084 -0.01079 1.66866 A14 1.55824 -0.00006 0.00000 -0.01523 -0.01521 1.54303 A15 2.10670 0.00014 0.00000 -0.00049 -0.00046 2.10623 A16 2.09231 -0.00027 0.00000 0.00614 0.00593 2.09825 A17 1.70350 0.00000 0.00000 0.00933 0.00931 1.71281 A18 1.70794 -0.00013 0.00000 -0.01222 -0.01216 1.69578 A19 2.15777 0.00024 0.00000 -0.01305 -0.01304 2.14473 A20 2.00278 0.00007 0.00000 0.00029 0.00035 2.00313 A21 2.05470 0.00002 0.00000 0.00453 0.00445 2.05915 A22 2.09580 -0.00010 0.00000 0.00088 0.00086 2.09666 A23 2.11695 0.00016 0.00000 -0.00239 -0.00243 2.11452 A24 1.88150 -0.00035 0.00000 -0.00176 -0.00177 1.87973 A25 1.78743 0.00058 0.00000 0.00470 0.00469 1.79213 A26 2.30938 -0.00076 0.00000 -0.00619 -0.00631 2.30307 A27 1.92982 0.00102 0.00000 0.01213 0.01219 1.94201 A28 1.90699 -0.00063 0.00000 -0.00031 -0.00031 1.90668 A29 1.88414 -0.00032 0.00000 -0.00208 -0.00211 1.88204 A30 1.78982 0.00050 0.00000 0.00245 0.00246 1.79228 A31 2.31095 -0.00065 0.00000 -0.00882 -0.00896 2.30199 A32 1.90530 -0.00052 0.00000 0.00064 0.00064 1.90595 A33 1.92745 0.00090 0.00000 0.01310 0.01318 1.94063 A34 1.46684 -0.00085 0.00000 0.00323 0.00326 1.47010 A35 1.92026 -0.00019 0.00000 -0.00210 -0.00209 1.91817 A36 1.88264 0.00006 0.00000 0.00082 0.00084 1.88348 A37 1.96529 0.00032 0.00000 0.00399 0.00394 1.96924 A38 1.84657 0.00006 0.00000 -0.00047 -0.00048 1.84609 A39 1.93181 0.00000 0.00000 -0.00184 -0.00179 1.93002 A40 1.91281 -0.00027 0.00000 -0.00061 -0.00063 1.91218 A41 1.96555 0.00036 0.00000 0.00402 0.00396 1.96951 A42 1.92004 -0.00020 0.00000 -0.00212 -0.00210 1.91795 A43 1.88279 0.00005 0.00000 0.00082 0.00083 1.88362 A44 1.93184 0.00000 0.00000 -0.00187 -0.00183 1.93001 A45 1.91270 -0.00030 0.00000 -0.00061 -0.00062 1.91208 A46 1.84645 0.00007 0.00000 -0.00044 -0.00046 1.84599 A47 1.87566 -0.00005 0.00000 -0.00138 -0.00140 1.87426 A48 1.87530 -0.00002 0.00000 -0.00110 -0.00112 1.87418 A49 1.86023 0.00121 0.00000 0.00164 0.00161 1.86185 A50 1.89795 -0.00017 0.00000 0.00009 0.00009 1.89805 A51 1.88976 -0.00039 0.00000 -0.00122 -0.00121 1.88854 A52 1.89768 -0.00020 0.00000 0.00011 0.00011 1.89779 A53 1.88942 -0.00036 0.00000 -0.00101 -0.00101 1.88842 A54 2.02230 0.00002 0.00000 0.00052 0.00052 2.02283 D1 -1.15229 -0.00024 0.00000 -0.00740 -0.00744 -1.15974 D2 -1.61007 -0.00042 0.00000 -0.00434 -0.00438 -1.61445 D3 -2.94747 -0.00037 0.00000 -0.00762 -0.00766 -2.95513 D4 0.63544 -0.00023 0.00000 -0.02496 -0.02501 0.61043 D5 1.80036 0.00021 0.00000 0.01042 0.01041 1.81076 D6 1.34258 0.00002 0.00000 0.01348 0.01347 1.35605 D7 0.00518 0.00008 0.00000 0.01020 0.01018 0.01537 D8 -2.69510 0.00021 0.00000 -0.00714 -0.00716 -2.70225 D9 0.00119 -0.00002 0.00000 -0.00032 -0.00032 0.00087 D10 2.95558 0.00045 0.00000 0.01721 0.01728 2.97286 D11 -2.95388 -0.00049 0.00000 -0.01752 -0.01759 -2.97147 D12 0.00051 -0.00002 0.00000 0.00001 0.00002 0.00053 D13 1.01803 -0.00002 0.00000 -0.00135 -0.00133 1.01670 D14 3.02829 -0.00059 0.00000 -0.00025 -0.00023 3.02806 D15 -3.13161 0.00025 0.00000 -0.00301 -0.00300 -3.13461 D16 -1.12135 -0.00033 0.00000 -0.00190 -0.00190 -1.12325 D17 -1.10058 0.00026 0.00000 -0.00282 -0.00280 -1.10338 D18 0.90967 -0.00032 0.00000 -0.00172 -0.00170 0.90798 D19 -0.60416 0.00014 0.00000 0.02353 0.02357 -0.58059 D20 -2.76812 0.00003 0.00000 0.02466 0.02467 -2.74345 D21 1.50882 0.00003 0.00000 0.02585 0.02586 1.53468 D22 1.16698 0.00036 0.00000 0.00754 0.00756 1.17455 D23 -0.99698 0.00025 0.00000 0.00867 0.00867 -0.98832 D24 -3.00322 0.00025 0.00000 0.00986 0.00985 -2.99337 D25 1.32934 0.00000 0.00000 0.00107 0.00114 1.33049 D26 -0.83462 -0.00011 0.00000 0.00220 0.00225 -0.83238 D27 -2.84086 -0.00011 0.00000 0.00339 0.00343 -2.83743 D28 2.95333 0.00022 0.00000 0.00782 0.00783 2.96116 D29 0.78936 0.00011 0.00000 0.00895 0.00893 0.79830 D30 -1.21687 0.00010 0.00000 0.01013 0.01012 -1.20676 D31 1.15520 0.00018 0.00000 0.00622 0.00625 1.16146 D32 -1.79680 -0.00026 0.00000 -0.01192 -0.01192 -1.80872 D33 1.61567 0.00037 0.00000 0.00127 0.00132 1.61699 D34 -1.33634 -0.00008 0.00000 -0.01687 -0.01685 -1.35318 D35 2.94738 0.00039 0.00000 0.01032 0.01038 2.95776 D36 -0.00462 -0.00006 0.00000 -0.00782 -0.00779 -0.01241 D37 -0.63873 0.00024 0.00000 0.02579 0.02584 -0.61289 D38 2.69245 -0.00021 0.00000 0.00765 0.00767 2.70012 D39 -1.01502 0.00007 0.00000 -0.00148 -0.00152 -1.01654 D40 -3.02553 0.00055 0.00000 -0.00250 -0.00253 -3.02806 D41 3.13551 -0.00014 0.00000 -0.00051 -0.00052 3.13499 D42 1.12500 0.00035 0.00000 -0.00153 -0.00154 1.12346 D43 1.10375 -0.00018 0.00000 -0.00021 -0.00022 1.10353 D44 -0.90676 0.00030 0.00000 -0.00123 -0.00124 -0.90800 D45 2.77357 -0.00003 0.00000 -0.02613 -0.02613 2.74744 D46 -1.50320 -0.00002 0.00000 -0.02734 -0.02734 -1.53054 D47 0.60966 -0.00013 0.00000 -0.02504 -0.02507 0.58459 D48 0.99575 -0.00019 0.00000 -0.00739 -0.00737 0.98838 D49 3.00216 -0.00018 0.00000 -0.00860 -0.00857 2.99359 D50 -1.16816 -0.00029 0.00000 -0.00630 -0.00630 -1.17447 D51 0.82936 0.00010 0.00000 0.00221 0.00213 0.83150 D52 2.83577 0.00011 0.00000 0.00100 0.00093 2.83671 D53 -1.33455 0.00001 0.00000 0.00330 0.00320 -1.33135 D54 -0.78734 -0.00015 0.00000 -0.01185 -0.01185 -0.79919 D55 1.21907 -0.00014 0.00000 -0.01305 -0.01305 1.20602 D56 -2.95125 -0.00024 0.00000 -0.01075 -0.01078 -2.96203 D57 -0.00180 -0.00004 0.00000 0.00170 0.00169 -0.00012 D58 -1.82307 -0.00008 0.00000 0.01894 0.01888 -1.80418 D59 1.93129 0.00014 0.00000 0.00382 0.00381 1.93510 D60 1.81666 0.00014 0.00000 -0.01870 -0.01864 1.79802 D61 -0.00460 0.00010 0.00000 -0.00146 -0.00145 -0.00605 D62 -2.53343 0.00032 0.00000 -0.01658 -0.01652 -2.54995 D63 -1.93162 -0.00024 0.00000 -0.00274 -0.00274 -1.93436 D64 2.53030 -0.00028 0.00000 0.01450 0.01446 2.54476 D65 0.00148 -0.00006 0.00000 -0.00062 -0.00062 0.00086 D66 -1.96350 0.00052 0.00000 0.00624 0.00624 -1.95726 D67 2.70263 -0.00067 0.00000 0.01285 0.01285 2.71548 D68 0.02813 0.00015 0.00000 0.00639 0.00638 0.03451 D69 2.30261 0.00017 0.00000 -0.01324 -0.01315 2.28946 D70 -0.33461 -0.00035 0.00000 0.00056 0.00058 -0.33404 D71 -1.45739 -0.00041 0.00000 -0.00125 -0.00120 -1.45859 D72 1.96462 -0.00038 0.00000 -0.00632 -0.00633 1.95829 D73 -0.03049 -0.00005 0.00000 -0.00540 -0.00539 -0.03588 D74 -2.70175 0.00058 0.00000 -0.00975 -0.00977 -2.71153 D75 -0.00323 -0.00001 0.00000 0.00093 0.00092 -0.00231 D76 2.15420 0.00000 0.00000 -0.00032 -0.00031 2.15389 D77 -2.09904 -0.00009 0.00000 -0.00232 -0.00230 -2.10134 D78 -2.16073 0.00000 0.00000 0.00214 0.00212 -2.15861 D79 -0.00330 0.00001 0.00000 0.00090 0.00089 -0.00241 D80 2.02664 -0.00009 0.00000 -0.00110 -0.00110 2.02554 D81 2.09231 0.00009 0.00000 0.00415 0.00412 2.09643 D82 -2.03345 0.00009 0.00000 0.00291 0.00289 -2.03055 D83 -0.00350 0.00000 0.00000 0.00090 0.00090 -0.00260 D84 0.04675 0.00018 0.00000 0.00918 0.00917 0.05592 D85 -1.99625 -0.00015 0.00000 0.00813 0.00813 -1.98812 D86 2.07601 0.00020 0.00000 0.00824 0.00823 2.08424 D87 -0.04587 -0.00022 0.00000 -0.00955 -0.00955 -0.05541 D88 1.99732 0.00013 0.00000 -0.00852 -0.00852 1.98880 D89 -2.07534 -0.00021 0.00000 -0.00847 -0.00846 -2.08381 Item Value Threshold Converged? Maximum Force 0.007113 0.000450 NO RMS Force 0.001027 0.000300 NO Maximum Displacement 0.042546 0.001800 NO RMS Displacement 0.008420 0.001200 NO Predicted change in Energy=-4.138926D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.028102 -0.695965 -0.697380 2 6 0 -1.099867 -1.354816 0.100026 3 6 0 -1.090816 1.356204 0.112067 4 6 0 -2.023981 0.710392 -0.690900 5 1 0 -2.628034 -1.235498 -1.423423 6 1 0 -2.620983 1.260272 -1.411465 7 6 0 0.624707 -0.695717 -1.004551 8 1 0 0.354717 -1.408427 -1.760218 9 6 0 0.626110 0.704302 -0.996084 10 1 0 0.361795 1.425945 -1.745585 11 1 0 -0.931499 2.430785 0.025307 12 1 0 -0.944830 -2.428852 0.002102 13 6 0 -0.693287 0.763904 1.440184 14 1 0 0.300745 1.149917 1.743178 15 1 0 -1.406803 1.133423 2.206174 16 6 0 -0.696734 -0.777010 1.432646 17 1 0 0.296319 -1.170405 1.729445 18 1 0 -1.409960 -1.150717 2.196894 19 8 0 1.700605 1.163085 -0.201901 20 8 0 1.696894 -1.167018 -0.215583 21 6 0 2.366636 -0.006151 0.344410 22 1 0 2.231437 -0.012464 1.433593 23 1 0 3.406097 -0.005775 -0.009935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389807 0.000000 3 C 2.396895 2.711062 0.000000 4 C 1.406377 2.396796 1.390189 0.000000 5 H 1.085427 2.161117 3.381964 2.165168 0.000000 6 H 2.165246 3.381876 2.161426 1.085354 2.495809 7 C 2.670534 2.151432 2.898316 3.015140 3.323724 8 H 2.704635 2.362032 3.638434 3.360214 3.006682 9 C 3.015761 2.901796 2.144950 2.667613 3.812466 10 H 3.363457 3.643538 2.359198 2.704867 4.015737 11 H 3.391369 3.790080 1.089786 2.160144 4.291699 12 H 2.160012 1.089578 3.789466 3.391116 2.507865 13 C 2.912410 2.539745 1.507563 2.512992 3.992630 14 H 3.845404 3.306864 2.153955 3.394447 4.929027 15 H 3.487592 3.274355 2.129498 2.992140 4.503017 16 C 2.513189 1.507398 2.539652 2.912626 3.478111 17 H 3.393746 2.153683 3.305119 3.844380 4.300773 18 H 2.994282 2.129476 3.276127 3.490000 3.820678 19 O 4.195810 3.778046 2.815653 3.783727 5.097296 20 O 3.785449 2.820772 3.774299 4.194700 4.490943 21 C 4.568905 3.727635 3.723435 4.567584 5.439049 22 H 4.811642 3.831174 3.828453 4.810881 5.768258 23 H 5.520822 4.704862 4.700224 5.519272 6.318299 6 7 8 9 10 6 H 0.000000 7 C 3.811296 0.000000 8 H 4.012278 1.073258 0.000000 9 C 3.320431 1.400045 2.263002 0.000000 10 H 3.006002 2.262677 2.834419 1.073492 0.000000 11 H 2.507742 3.641071 4.425155 2.539711 2.412130 12 H 4.291538 2.545694 2.415753 3.644295 4.429576 13 C 3.477686 3.137568 4.007482 2.771239 3.420618 14 H 4.301214 3.325858 4.338412 2.794279 3.500199 15 H 3.818067 4.216816 5.029534 3.817242 4.339344 16 C 3.992771 2.773580 3.420324 3.137345 4.009320 17 H 4.927896 2.794262 3.498258 3.324424 4.338336 18 H 4.505519 3.820490 4.340418 4.216846 5.032042 19 O 4.488720 2.292803 3.294304 1.412709 2.060211 20 O 5.095678 1.412155 2.060489 2.292945 3.293457 21 C 5.437211 2.308574 3.231665 2.308917 3.230846 22 H 5.767165 2.998827 3.958689 2.999026 3.958757 23 H 6.316080 3.033383 3.787063 3.033979 3.785510 11 12 13 14 15 11 H 0.000000 12 H 4.859711 0.000000 13 C 2.199344 3.510705 0.000000 14 H 2.471867 4.170179 1.108562 0.000000 15 H 2.581713 4.214399 1.110130 1.769281 0.000000 16 C 3.510793 2.199225 1.540936 2.191904 2.179977 17 H 4.168956 2.471408 2.191927 2.320367 2.904397 18 H 4.215670 2.582070 2.179909 2.902634 2.284161 19 O 2.930299 4.465642 2.930274 2.396480 3.931372 20 O 4.462137 2.935698 3.490414 3.339785 4.559591 21 C 4.113171 4.117337 3.340185 2.749718 4.359316 22 H 4.237558 4.239903 3.026021 2.274763 3.891880 23 H 4.975219 4.980163 4.415904 3.748632 5.419679 16 17 18 19 20 16 C 0.000000 17 H 1.108605 0.000000 18 H 1.110145 1.769261 0.000000 19 O 3.490408 3.338756 4.558894 0.000000 20 O 2.932273 2.396822 3.933555 2.330146 0.000000 21 C 3.341065 2.749549 4.359404 1.452297 1.452501 22 H 3.026338 2.274431 3.890761 2.082917 2.082909 23 H 4.416908 3.748670 5.419907 2.076485 2.076572 21 22 23 21 C 0.000000 22 H 1.097560 0.000000 23 H 1.098199 1.861087 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 -2.024752 -0.700740 -0.704235 2 6 0 -1.099986 -1.355598 0.100458 3 6 0 -1.094171 1.355457 0.102724 4 6 0 -2.022311 0.705635 -0.702828 5 1 0 -2.620194 -1.243608 -1.431485 6 1 0 -2.616128 1.252195 -1.428533 7 6 0 0.629647 -0.698448 -0.997351 8 1 0 0.364499 -1.414207 -1.751849 9 6 0 0.629367 0.701593 -0.993949 10 1 0 0.368183 1.420206 -1.747450 11 1 0 -0.935654 2.429906 0.012916 12 1 0 -0.943176 -2.429796 0.007249 13 6 0 -0.702994 0.768438 1.435066 14 1 0 0.288965 1.156726 1.741919 15 1 0 -1.420992 1.139876 2.195922 16 6 0 -0.704599 -0.772496 1.433092 17 1 0 0.287328 -1.163634 1.736570 18 1 0 -1.421427 -1.144285 2.194901 19 8 0 1.699099 1.164524 -0.195754 20 8 0 1.698188 -1.165616 -0.201013 21 6 0 2.363593 -0.001936 0.358310 22 1 0 2.222630 -0.004470 1.446777 23 1 0 3.404917 -0.001605 0.009476 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000168 1.0966438 1.0219810 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 383.2988225585 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\Exo\E2 Exo TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000474 0.000475 -0.000180 Ang= 0.08 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) = -0.544045092965E-02 A.U. after 13 cycles NFock= 12 Conv=0.88D-08 -V/T= 0.9999 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 0.000212166 -0.001204245 0.000346570 2 6 -0.001113864 -0.000059119 0.000431568 3 6 -0.001234009 0.000099906 0.000416841 4 6 0.000229861 0.001218249 0.000395738 5 1 0.000069387 0.000001090 -0.000084622 6 1 0.000071665 0.000000752 -0.000087860 7 6 0.000910863 0.000783032 -0.000631672 8 1 -0.000068138 -0.000050914 0.000135313 9 6 0.001025932 -0.000709679 -0.000644444 10 1 -0.000061068 0.000007207 0.000094006 11 1 0.000109636 -0.000111924 -0.000072127 12 1 0.000098052 0.000072083 -0.000081086 13 6 0.000036072 -0.000021610 -0.000133603 14 1 0.000011033 0.000011151 0.000019268 15 1 -0.000003443 0.000014392 -0.000009498 16 6 0.000034882 -0.000009780 -0.000116971 17 1 0.000011587 -0.000006436 0.000019763 18 1 -0.000003225 -0.000019587 -0.000013395 19 8 -0.000172964 -0.000016770 -0.000012137 20 8 -0.000184570 0.000005237 -0.000006272 21 6 0.000018415 -0.000002896 0.000031988 22 1 -0.000010536 0.000001372 -0.000008499 23 1 0.000012267 -0.000001510 0.000011130 ------------------------------------------------------------------- Cartesian Forces: Max 0.001234009 RMS 0.000389654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000899630 RMS 0.000133211 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 --- -0.06396 0.00192 0.00382 0.00480 0.00540 Eigenvalues --- 0.00857 0.00892 0.01097 0.01290 0.01465 Eigenvalues --- 0.01541 0.01874 0.01944 0.01967 0.02385 Eigenvalues --- 0.02640 0.02744 0.02849 0.03072 0.03508 Eigenvalues --- 0.04390 0.05188 0.05194 0.05385 0.05684 Eigenvalues --- 0.06199 0.06364 0.06696 0.06966 0.07502 Eigenvalues --- 0.07614 0.08541 0.08940 0.09156 0.10215 Eigenvalues --- 0.10243 0.10455 0.11451 0.13809 0.20138 Eigenvalues --- 0.22170 0.23302 0.23710 0.23959 0.24424 Eigenvalues --- 0.25050 0.25097 0.25149 0.25559 0.26525 Eigenvalues --- 0.26936 0.27613 0.28315 0.30817 0.31893 Eigenvalues --- 0.32805 0.34613 0.35919 0.37242 0.42111 Eigenvalues --- 0.52816 0.53819 0.61255 Eigenvectors required to have negative eigenvalues: R4 R9 D62 D60 D64 1 -0.50932 -0.47197 0.20776 0.20463 -0.19076 D58 D67 D74 R10 A34 1 -0.18638 -0.17353 0.15506 -0.14658 -0.14643 RFO step: Lambda0=2.688507766D-05 Lambda=-1.00525826D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00199919 RMS(Int)= 0.00000350 Iteration 2 RMS(Cart)= 0.00000335 RMS(Int)= 0.00000177 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000177 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62635 -0.00048 0.00000 0.00124 0.00124 2.62760 R2 2.65767 0.00090 0.00000 -0.00006 -0.00006 2.65760 R3 2.05116 0.00002 0.00000 -0.00009 -0.00009 2.05107 R4 4.06562 0.00069 0.00000 -0.00917 -0.00917 4.05645 R5 4.46359 0.00022 0.00000 0.00050 0.00050 4.46409 R6 2.05900 -0.00005 0.00000 -0.00008 -0.00008 2.05892 R7 2.84857 -0.00008 0.00000 -0.00003 -0.00003 2.84854 R8 2.62708 -0.00053 0.00000 0.00110 0.00111 2.62818 R9 4.05337 0.00063 0.00000 -0.00719 -0.00719 4.04618 R10 4.45824 0.00025 0.00000 0.00183 0.00183 4.46007 R11 2.05940 -0.00012 0.00000 -0.00023 -0.00023 2.05916 R12 2.84888 -0.00006 0.00000 -0.00001 -0.00001 2.84887 R13 2.05102 0.00002 0.00000 -0.00008 -0.00008 2.05095 R14 2.02816 -0.00011 0.00000 0.00009 0.00009 2.02825 R15 2.64570 -0.00040 0.00000 0.00138 0.00137 2.64708 R16 2.66859 -0.00010 0.00000 0.00007 0.00007 2.66866 R17 2.02861 -0.00010 0.00000 0.00001 0.00001 2.02861 R18 2.66963 -0.00010 0.00000 -0.00012 -0.00012 2.66952 R19 4.55826 0.00009 0.00000 -0.00363 -0.00363 4.55463 R20 2.09488 0.00002 0.00000 -0.00002 -0.00002 2.09486 R21 2.09784 0.00000 0.00000 -0.00001 -0.00001 2.09784 R22 2.91195 0.00007 0.00000 0.00008 0.00009 2.91203 R23 2.09496 0.00002 0.00000 -0.00003 -0.00003 2.09493 R24 2.09787 0.00000 0.00000 -0.00002 -0.00002 2.09786 R25 2.74444 -0.00005 0.00000 -0.00005 -0.00005 2.74439 R26 2.74483 -0.00006 0.00000 -0.00012 -0.00012 2.74471 R27 2.07409 -0.00001 0.00000 0.00001 0.00001 2.07410 R28 2.07530 0.00001 0.00000 0.00000 0.00000 2.07529 A1 2.05947 -0.00005 0.00000 -0.00093 -0.00093 2.05854 A2 2.11448 0.00002 0.00000 0.00009 0.00009 2.11457 A3 2.09643 0.00002 0.00000 0.00042 0.00042 2.09685 A4 1.66651 -0.00001 0.00000 0.00175 0.00175 1.66826 A5 1.54098 0.00003 0.00000 0.00176 0.00176 1.54275 A6 2.10687 -0.00004 0.00000 -0.00025 -0.00025 2.10662 A7 2.09917 0.00003 0.00000 -0.00128 -0.00129 2.09788 A8 1.71306 -0.00003 0.00000 -0.00231 -0.00231 1.71075 A9 1.69318 -0.00002 0.00000 0.00326 0.00326 1.69644 A10 1.38902 -0.00002 0.00000 -0.00249 -0.00249 1.38653 A11 2.14153 -0.00008 0.00000 0.00326 0.00326 2.14480 A12 2.00341 0.00003 0.00000 0.00042 0.00042 2.00383 A13 1.66866 0.00001 0.00000 0.00168 0.00168 1.67034 A14 1.54303 0.00003 0.00000 0.00163 0.00163 1.54466 A15 2.10623 -0.00002 0.00000 -0.00002 -0.00002 2.10621 A16 2.09825 0.00002 0.00000 -0.00121 -0.00122 2.09703 A17 1.71281 -0.00008 0.00000 -0.00273 -0.00273 1.71008 A18 1.69578 -0.00002 0.00000 0.00289 0.00289 1.69867 A19 2.14473 -0.00008 0.00000 0.00276 0.00276 2.14749 A20 2.00313 0.00004 0.00000 0.00046 0.00047 2.00359 A21 2.05915 -0.00006 0.00000 -0.00094 -0.00095 2.05820 A22 2.09666 0.00003 0.00000 0.00040 0.00040 2.09706 A23 2.11452 0.00002 0.00000 0.00011 0.00011 2.11464 A24 1.87973 0.00003 0.00000 0.00053 0.00052 1.88026 A25 1.79213 -0.00007 0.00000 -0.00157 -0.00157 1.79055 A26 2.30307 0.00016 0.00000 -0.00104 -0.00105 2.30202 A27 1.94201 -0.00009 0.00000 -0.00088 -0.00089 1.94112 A28 1.90668 0.00004 0.00000 -0.00039 -0.00039 1.90629 A29 1.88204 0.00001 0.00000 -0.00044 -0.00045 1.88159 A30 1.79228 -0.00004 0.00000 -0.00113 -0.00113 1.79115 A31 2.30199 0.00011 0.00000 -0.00125 -0.00126 2.30073 A32 1.90595 0.00003 0.00000 -0.00024 -0.00024 1.90571 A33 1.94063 -0.00004 0.00000 -0.00033 -0.00033 1.94030 A34 1.47010 0.00017 0.00000 -0.00420 -0.00420 1.46590 A35 1.91817 0.00000 0.00000 0.00018 0.00018 1.91835 A36 1.88348 -0.00003 0.00000 0.00015 0.00015 1.88363 A37 1.96924 0.00004 0.00000 -0.00056 -0.00057 1.96867 A38 1.84609 0.00000 0.00000 -0.00004 -0.00004 1.84605 A39 1.93002 -0.00004 0.00000 0.00028 0.00028 1.93030 A40 1.91218 0.00003 0.00000 0.00003 0.00003 1.91221 A41 1.96951 0.00002 0.00000 -0.00072 -0.00072 1.96878 A42 1.91795 0.00001 0.00000 0.00026 0.00026 1.91821 A43 1.88362 -0.00002 0.00000 0.00015 0.00015 1.88377 A44 1.93001 -0.00003 0.00000 0.00028 0.00028 1.93029 A45 1.91208 0.00003 0.00000 0.00010 0.00010 1.91217 A46 1.84599 0.00000 0.00000 -0.00002 -0.00002 1.84597 A47 1.87426 0.00003 0.00000 0.00030 0.00030 1.87455 A48 1.87418 0.00002 0.00000 0.00032 0.00032 1.87450 A49 1.86185 -0.00012 0.00000 -0.00005 -0.00005 1.86180 A50 1.89805 0.00000 0.00000 -0.00007 -0.00006 1.89798 A51 1.88854 0.00005 0.00000 0.00006 0.00006 1.88860 A52 1.89779 0.00001 0.00000 0.00000 0.00000 1.89779 A53 1.88842 0.00005 0.00000 0.00007 0.00007 1.88849 A54 2.02283 0.00000 0.00000 -0.00001 -0.00001 2.02281 D1 -1.15974 0.00002 0.00000 0.00074 0.00074 -1.15900 D2 -1.61445 0.00006 0.00000 0.00064 0.00064 -1.61381 D3 -2.95513 0.00006 0.00000 0.00244 0.00243 -2.95270 D4 0.61043 -0.00001 0.00000 0.00538 0.00538 0.61581 D5 1.81076 -0.00005 0.00000 -0.00200 -0.00200 1.80876 D6 1.35605 0.00000 0.00000 -0.00210 -0.00210 1.35395 D7 0.01537 0.00000 0.00000 -0.00031 -0.00031 0.01506 D8 -2.70225 -0.00007 0.00000 0.00264 0.00264 -2.69962 D9 0.00087 0.00001 0.00000 -0.00010 -0.00010 0.00077 D10 2.97286 -0.00006 0.00000 -0.00287 -0.00287 2.96999 D11 -2.97147 0.00007 0.00000 0.00264 0.00264 -2.96883 D12 0.00053 0.00000 0.00000 -0.00013 -0.00013 0.00040 D13 1.01670 0.00005 0.00000 0.00039 0.00040 1.01710 D14 3.02806 0.00008 0.00000 -0.00056 -0.00055 3.02750 D15 -3.13461 0.00000 0.00000 0.00007 0.00007 -3.13454 D16 -1.12325 0.00003 0.00000 -0.00088 -0.00088 -1.12413 D17 -1.10338 0.00002 0.00000 0.00074 0.00074 -1.10264 D18 0.90798 0.00005 0.00000 -0.00021 -0.00021 0.90777 D19 -0.58059 -0.00002 0.00000 -0.00530 -0.00530 -0.58589 D20 -2.74345 0.00001 0.00000 -0.00534 -0.00534 -2.74879 D21 1.53468 0.00002 0.00000 -0.00553 -0.00553 1.52915 D22 1.17455 -0.00004 0.00000 -0.00153 -0.00153 1.17302 D23 -0.98832 -0.00001 0.00000 -0.00157 -0.00157 -0.98988 D24 -2.99337 0.00000 0.00000 -0.00176 -0.00176 -2.99513 D25 1.33049 -0.00002 0.00000 -0.00111 -0.00110 1.32938 D26 -0.83238 0.00000 0.00000 -0.00115 -0.00115 -0.83352 D27 -2.83743 0.00001 0.00000 -0.00134 -0.00134 -2.83877 D28 2.96116 -0.00007 0.00000 -0.00240 -0.00240 2.95876 D29 0.79830 -0.00004 0.00000 -0.00244 -0.00244 0.79586 D30 -1.20676 -0.00003 0.00000 -0.00263 -0.00263 -1.20939 D31 1.16146 0.00000 0.00000 -0.00085 -0.00085 1.16061 D32 -1.80872 0.00007 0.00000 0.00192 0.00192 -1.80680 D33 1.61699 -0.00005 0.00000 -0.00096 -0.00096 1.61603 D34 -1.35318 0.00002 0.00000 0.00181 0.00181 -1.35137 D35 2.95776 -0.00009 0.00000 -0.00304 -0.00304 2.95473 D36 -0.01241 -0.00003 0.00000 -0.00026 -0.00026 -0.01268 D37 -0.61289 0.00001 0.00000 -0.00502 -0.00502 -0.61791 D38 2.70012 0.00008 0.00000 -0.00225 -0.00225 2.69787 D39 -1.01654 -0.00006 0.00000 -0.00013 -0.00014 -1.01667 D40 -3.02806 -0.00008 0.00000 0.00083 0.00083 -3.02723 D41 3.13499 -0.00002 0.00000 0.00007 0.00007 3.13505 D42 1.12346 -0.00004 0.00000 0.00103 0.00103 1.12449 D43 1.10353 -0.00004 0.00000 -0.00047 -0.00047 1.10305 D44 -0.90800 -0.00006 0.00000 0.00049 0.00049 -0.90751 D45 2.74744 -0.00001 0.00000 0.00486 0.00486 2.75230 D46 -1.53054 -0.00002 0.00000 0.00499 0.00499 -1.52555 D47 0.58459 0.00002 0.00000 0.00477 0.00477 0.58936 D48 0.98838 -0.00001 0.00000 0.00139 0.00139 0.98977 D49 2.99359 -0.00003 0.00000 0.00151 0.00151 2.99510 D50 -1.17447 0.00001 0.00000 0.00129 0.00129 -1.17317 D51 0.83150 0.00000 0.00000 0.00121 0.00121 0.83270 D52 2.83671 -0.00001 0.00000 0.00133 0.00133 2.83804 D53 -1.33135 0.00002 0.00000 0.00111 0.00111 -1.33024 D54 -0.79919 0.00008 0.00000 0.00290 0.00290 -0.79628 D55 1.20602 0.00007 0.00000 0.00303 0.00303 1.20905 D56 -2.96203 0.00010 0.00000 0.00281 0.00281 -2.95922 D57 -0.00012 0.00000 0.00000 -0.00018 -0.00018 -0.00029 D58 -1.80418 0.00014 0.00000 -0.00553 -0.00553 -1.80971 D59 1.93510 -0.00003 0.00000 -0.00183 -0.00183 1.93327 D60 1.79802 -0.00016 0.00000 0.00656 0.00656 1.80458 D61 -0.00605 -0.00002 0.00000 0.00121 0.00121 -0.00484 D62 -2.54995 -0.00019 0.00000 0.00491 0.00491 -2.54504 D63 -1.93436 0.00004 0.00000 0.00157 0.00157 -1.93278 D64 2.54476 0.00018 0.00000 -0.00377 -0.00377 2.54099 D65 0.00086 0.00001 0.00000 -0.00007 -0.00007 0.00079 D66 -1.95726 -0.00005 0.00000 0.00090 0.00090 -1.95637 D67 2.71548 0.00020 0.00000 -0.00341 -0.00341 2.71207 D68 0.03451 -0.00003 0.00000 0.00058 0.00058 0.03508 D69 2.28946 -0.00013 0.00000 0.00362 0.00362 2.29308 D70 -0.33404 0.00004 0.00000 -0.00039 -0.00039 -0.33443 D71 -1.45859 0.00006 0.00000 -0.00012 -0.00012 -1.45871 D72 1.95829 0.00002 0.00000 -0.00160 -0.00160 1.95668 D73 -0.03588 0.00001 0.00000 -0.00046 -0.00046 -0.03633 D74 -2.71153 -0.00017 0.00000 0.00278 0.00278 -2.70875 D75 -0.00231 0.00000 0.00000 0.00031 0.00031 -0.00200 D76 2.15389 0.00000 0.00000 0.00034 0.00034 2.15423 D77 -2.10134 0.00000 0.00000 0.00053 0.00053 -2.10081 D78 -2.15861 0.00000 0.00000 0.00027 0.00027 -2.15834 D79 -0.00241 0.00000 0.00000 0.00030 0.00030 -0.00211 D80 2.02554 0.00000 0.00000 0.00049 0.00049 2.02604 D81 2.09643 0.00001 0.00000 0.00015 0.00015 2.09658 D82 -2.03055 0.00000 0.00000 0.00018 0.00017 -2.03038 D83 -0.00260 0.00000 0.00000 0.00037 0.00037 -0.00223 D84 0.05592 -0.00004 0.00000 0.00080 0.00080 0.05672 D85 -1.98812 0.00002 0.00000 0.00086 0.00086 -1.98726 D86 2.08424 -0.00001 0.00000 0.00088 0.00088 2.08512 D87 -0.05541 0.00005 0.00000 -0.00084 -0.00084 -0.05626 D88 1.98880 -0.00001 0.00000 -0.00095 -0.00095 1.98785 D89 -2.08381 0.00002 0.00000 -0.00092 -0.00092 -2.08473 Item Value Threshold Converged? Maximum Force 0.000900 0.000450 NO RMS Force 0.000133 0.000300 YES Maximum Displacement 0.010329 0.001800 NO RMS Displacement 0.001999 0.001200 NO Predicted change in Energy= 8.421980D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.028259 -0.695957 -0.695812 2 6 0 -1.096473 -1.353849 0.099388 3 6 0 -1.088035 1.355418 0.111617 4 6 0 -2.024390 0.710367 -0.689258 5 1 0 -2.628228 -1.235926 -1.421424 6 1 0 -2.621538 1.260535 -1.409422 7 6 0 0.622470 -0.695914 -1.005219 8 1 0 0.355883 -1.407818 -1.762918 9 6 0 0.624373 0.704833 -0.996941 10 1 0 0.363035 1.425473 -1.748455 11 1 0 -0.926453 2.429393 0.023116 12 1 0 -0.939364 -2.427385 -0.000204 13 6 0 -0.692703 0.763942 1.440753 14 1 0 0.300641 1.150318 1.745494 15 1 0 -1.407708 1.133440 2.205359 16 6 0 -0.696024 -0.777018 1.433219 17 1 0 0.296312 -1.170624 1.732064 18 1 0 -1.410940 -1.150870 2.195803 19 8 0 1.698835 1.163003 -0.202470 20 8 0 1.694485 -1.166986 -0.215811 21 6 0 2.363947 -0.006305 0.344737 22 1 0 2.227476 -0.012384 1.433767 23 1 0 3.403825 -0.006271 -0.008382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390464 0.000000 3 C 2.396685 2.709307 0.000000 4 C 1.406344 2.396659 1.390774 0.000000 5 H 1.085377 2.161723 3.381934 2.165351 0.000000 6 H 2.165429 3.381913 2.161989 1.085315 2.496499 7 C 2.668725 2.146579 2.895015 3.013855 3.321426 8 H 2.707322 2.362294 3.637891 3.362313 3.008502 9 C 3.014854 2.898520 2.141146 2.666580 3.811318 10 H 3.365532 3.642707 2.360165 2.707965 4.017169 11 H 3.390965 3.787828 1.089662 2.160554 4.291538 12 H 2.160418 1.089534 3.787375 3.390806 2.508326 13 C 2.912031 2.539158 1.507559 2.512610 3.992216 14 H 3.846099 3.306424 2.154075 3.395194 4.929686 15 H 3.485479 3.273925 2.129605 2.989665 4.500791 16 C 2.512806 1.507381 2.539210 2.912349 3.477498 17 H 3.394631 2.153846 3.305020 3.845333 4.301359 18 H 2.991566 2.129565 3.275604 3.487707 3.817507 19 O 4.194085 3.773514 2.811106 3.782096 5.095506 20 O 3.783000 2.814909 3.769900 4.192688 4.488218 21 C 4.566162 3.721637 3.718174 4.565114 5.436277 22 H 4.807666 3.824752 3.822509 4.807075 5.764289 23 H 5.518674 4.698964 4.695254 5.517489 6.316202 6 7 8 9 10 6 H 0.000000 7 C 3.809811 0.000000 8 H 4.013739 1.073305 0.000000 9 C 3.318869 1.400772 2.263205 0.000000 10 H 3.008293 2.262739 2.833336 1.073496 0.000000 11 H 2.508328 3.636506 4.422498 2.533711 2.410208 12 H 4.291429 2.539168 2.413368 3.639993 4.426866 13 C 3.477141 3.137457 4.009935 2.771378 3.423924 14 H 4.301717 3.328448 4.342357 2.797179 3.505322 15 H 3.815256 4.216155 5.031447 3.816776 4.342057 16 C 3.992473 2.773262 3.423406 3.137675 4.011935 17 H 4.928826 2.797221 3.503528 3.327526 4.342601 18 H 4.503118 3.819461 4.342713 4.216604 5.034054 19 O 4.486855 2.293151 3.293575 1.412647 2.059933 20 O 5.093684 1.412194 2.059950 2.293252 3.292810 21 C 5.434798 2.308828 3.230908 2.309098 3.230340 22 H 5.763418 2.998651 3.958394 2.998779 3.958549 23 H 6.314485 3.034013 3.785853 3.034513 3.784726 11 12 13 14 15 11 H 0.000000 12 H 4.856852 0.000000 13 C 2.199560 3.510238 0.000000 14 H 2.471513 4.169537 1.108551 0.000000 15 H 2.583270 4.214657 1.110127 1.769242 0.000000 16 C 3.510351 2.199461 1.540982 2.192141 2.180033 17 H 4.168427 2.471255 2.192158 2.320985 2.904548 18 H 4.215872 2.583471 2.180016 2.903060 2.284332 19 O 2.923486 4.460033 2.928974 2.397847 3.930537 20 O 4.456495 2.927841 3.488746 3.340571 4.558247 21 C 4.106434 4.110047 3.337311 2.749024 4.357329 22 H 4.230778 4.232893 3.021618 2.271947 3.888808 23 H 4.968376 4.972440 4.413022 3.747470 5.417604 16 17 18 19 20 16 C 0.000000 17 H 1.108587 0.000000 18 H 1.110137 1.769224 0.000000 19 O 3.489199 3.339956 4.558116 0.000000 20 O 2.930171 2.397731 3.931896 2.330031 0.000000 21 C 3.337996 2.748714 4.357321 1.452271 1.452437 22 H 3.021840 2.271540 3.887791 2.082850 2.082856 23 H 4.413732 3.747200 5.417611 2.076503 2.076567 21 22 23 21 C 0.000000 22 H 1.097564 0.000000 23 H 1.098198 1.861082 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 -2.024432 -0.700649 -0.703227 2 6 0 -1.096212 -1.354713 0.099267 3 6 0 -1.091112 1.354588 0.102388 4 6 0 -2.022297 0.705692 -0.701404 5 1 0 -2.619775 -1.243797 -1.430276 6 1 0 -2.616165 1.252697 -1.426673 7 6 0 0.627945 -0.698400 -0.998154 8 1 0 0.366363 -1.413181 -1.754887 9 6 0 0.628113 0.702368 -0.994598 10 1 0 0.370015 1.420149 -1.749959 11 1 0 -0.930346 2.428456 0.011143 12 1 0 -0.937266 -2.428386 0.004162 13 6 0 -0.702336 0.768082 1.435654 14 1 0 0.288861 1.156702 1.744507 15 1 0 -1.421954 1.139280 2.195091 16 6 0 -0.703755 -0.772897 1.433308 17 1 0 0.287408 -1.164276 1.738896 18 1 0 -1.422376 -1.145052 2.193236 19 8 0 1.697663 1.164531 -0.195824 20 8 0 1.696198 -1.165493 -0.201316 21 6 0 2.361186 -0.002109 0.358954 22 1 0 2.218773 -0.004683 1.447237 23 1 0 3.402978 -0.001991 0.011521 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9001467 1.0980485 1.0234213 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 383.3810571396 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\Exo\E2 Exo TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000121 -0.000064 -0.000012 Ang= -0.02 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) = -0.543281755040E-02 A.U. after 12 cycles NFock= 11 Conv=0.10D-07 -V/T= 0.9999 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 -0.000103752 0.000186312 -0.000131237 2 6 0.000220471 -0.000058727 0.000044163 3 6 0.000160718 0.000080765 0.000053660 4 6 -0.000087053 -0.000172331 -0.000115723 5 1 -0.000016275 -0.000003141 0.000012556 6 1 -0.000015341 0.000003667 0.000012050 7 6 -0.000102827 -0.000236692 0.000103841 8 1 -0.000007035 -0.000001151 -0.000038774 9 6 -0.000072653 0.000229668 0.000087358 10 1 0.000011836 -0.000009473 -0.000053824 11 1 -0.000025687 -0.000000518 0.000025697 12 1 -0.000019449 -0.000007710 0.000011231 13 6 -0.000017562 -0.000006426 -0.000004618 14 1 0.000004434 -0.000005610 -0.000005249 15 1 0.000007092 0.000004463 0.000004498 16 6 -0.000018711 -0.000001094 0.000003750 17 1 0.000004860 0.000006981 -0.000004997 18 1 0.000007181 -0.000005595 0.000003297 19 8 0.000025146 -0.000003761 -0.000013241 20 8 0.000040031 0.000003504 -0.000003475 21 6 0.000006209 -0.000003162 0.000008278 22 1 -0.000003094 0.000000178 -0.000001926 23 1 0.000001461 -0.000000147 0.000002686 ------------------------------------------------------------------- Cartesian Forces: Max 0.000236692 RMS 0.000071902 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000194749 RMS 0.000027459 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 --- -0.07118 0.00191 0.00376 0.00475 0.00529 Eigenvalues --- 0.00839 0.00873 0.01103 0.01295 0.01493 Eigenvalues --- 0.01631 0.01870 0.01944 0.01962 0.02383 Eigenvalues --- 0.02640 0.02757 0.02888 0.03082 0.03557 Eigenvalues --- 0.04386 0.05174 0.05191 0.05382 0.05684 Eigenvalues --- 0.06199 0.06364 0.06696 0.06963 0.07507 Eigenvalues --- 0.07652 0.08541 0.08940 0.09162 0.10216 Eigenvalues --- 0.10245 0.10455 0.11448 0.13807 0.20139 Eigenvalues --- 0.22174 0.23298 0.23709 0.23958 0.24425 Eigenvalues --- 0.25050 0.25097 0.25149 0.25558 0.26526 Eigenvalues --- 0.26936 0.27613 0.28315 0.30822 0.31892 Eigenvalues --- 0.32805 0.34612 0.35981 0.37229 0.42139 Eigenvalues --- 0.52816 0.53816 0.61146 Eigenvectors required to have negative eigenvalues: R4 R9 D62 D60 D64 1 -0.51236 -0.46392 0.20794 0.20639 -0.18883 D58 D67 D74 A34 R5 1 -0.18533 -0.17446 0.15438 -0.14995 -0.13756 RFO step: Lambda0=3.895947468D-07 Lambda=-5.28979128D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00036887 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62760 0.00019 0.00000 0.00015 0.00015 2.62774 R2 2.65760 -0.00008 0.00000 0.00002 0.00002 2.65763 R3 2.05107 0.00000 0.00000 -0.00001 -0.00001 2.05105 R4 4.05645 -0.00008 0.00000 -0.00021 -0.00021 4.05624 R5 4.46409 -0.00002 0.00000 -0.00034 -0.00034 4.46374 R6 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R7 2.84854 0.00000 0.00000 -0.00005 -0.00005 2.84849 R8 2.62818 0.00017 0.00000 0.00000 0.00000 2.62818 R9 4.04618 -0.00005 0.00000 0.00238 0.00238 4.04856 R10 4.46007 -0.00001 0.00000 0.00142 0.00142 4.46148 R11 2.05916 0.00000 0.00000 -0.00008 -0.00008 2.05908 R12 2.84887 0.00000 0.00000 -0.00010 -0.00010 2.84878 R13 2.05095 0.00000 0.00000 0.00001 0.00001 2.05096 R14 2.02825 0.00003 0.00000 0.00008 0.00008 2.02833 R15 2.64708 0.00017 0.00000 0.00014 0.00014 2.64721 R16 2.66866 0.00002 0.00000 0.00003 0.00003 2.66869 R17 2.02861 0.00003 0.00000 0.00001 0.00001 2.02862 R18 2.66952 0.00001 0.00000 -0.00017 -0.00017 2.66935 R19 4.55463 0.00001 0.00000 0.00284 0.00284 4.55748 R20 2.09486 0.00000 0.00000 0.00004 0.00004 2.09490 R21 2.09784 0.00000 0.00000 0.00000 0.00000 2.09784 R22 2.91203 0.00001 0.00000 -0.00002 -0.00002 2.91201 R23 2.09493 0.00000 0.00000 0.00003 0.00003 2.09495 R24 2.09786 0.00000 0.00000 0.00000 0.00000 2.09785 R25 2.74439 0.00002 0.00000 0.00006 0.00006 2.74446 R26 2.74471 0.00002 0.00000 -0.00001 -0.00001 2.74470 R27 2.07410 0.00000 0.00000 0.00001 0.00001 2.07410 R28 2.07529 0.00000 0.00000 -0.00001 -0.00001 2.07528 A1 2.05854 0.00000 0.00000 0.00006 0.00006 2.05859 A2 2.11457 0.00000 0.00000 -0.00004 -0.00004 2.11454 A3 2.09685 0.00000 0.00000 0.00004 0.00004 2.09689 A4 1.66826 0.00001 0.00000 0.00013 0.00013 1.66839 A5 1.54275 0.00000 0.00000 0.00010 0.00010 1.54285 A6 2.10662 0.00000 0.00000 -0.00010 -0.00010 2.10652 A7 2.09788 -0.00001 0.00000 0.00004 0.00004 2.09792 A8 1.71075 0.00000 0.00000 0.00011 0.00011 1.71086 A9 1.69644 0.00000 0.00000 -0.00010 -0.00010 1.69634 A10 1.38653 0.00000 0.00000 0.00004 0.00004 1.38657 A11 2.14480 0.00001 0.00000 -0.00006 -0.00006 2.14474 A12 2.00383 0.00000 0.00000 0.00001 0.00001 2.00384 A13 1.67034 0.00001 0.00000 -0.00050 -0.00050 1.66984 A14 1.54466 0.00000 0.00000 -0.00067 -0.00067 1.54399 A15 2.10621 0.00000 0.00000 0.00004 0.00004 2.10625 A16 2.09703 -0.00001 0.00000 0.00024 0.00024 2.09726 A17 1.71008 0.00001 0.00000 0.00051 0.00051 1.71059 A18 1.69867 -0.00001 0.00000 -0.00062 -0.00062 1.69805 A19 2.14749 0.00000 0.00000 -0.00068 -0.00068 2.14681 A20 2.00359 0.00000 0.00000 -0.00002 -0.00002 2.00358 A21 2.05820 0.00000 0.00000 0.00013 0.00013 2.05833 A22 2.09706 0.00000 0.00000 0.00000 0.00000 2.09706 A23 2.11464 0.00000 0.00000 -0.00005 -0.00005 2.11459 A24 1.88026 -0.00001 0.00000 0.00009 0.00009 1.88034 A25 1.79055 0.00002 0.00000 0.00051 0.00051 1.79106 A26 2.30202 -0.00002 0.00000 -0.00022 -0.00022 2.30180 A27 1.94112 0.00003 0.00000 0.00008 0.00008 1.94120 A28 1.90629 -0.00002 0.00000 -0.00009 -0.00009 1.90620 A29 1.88159 -0.00001 0.00000 -0.00016 -0.00016 1.88143 A30 1.79115 0.00002 0.00000 0.00020 0.00020 1.79135 A31 2.30073 -0.00002 0.00000 -0.00014 -0.00014 2.30059 A32 1.90571 -0.00002 0.00000 0.00006 0.00006 1.90577 A33 1.94030 0.00002 0.00000 0.00032 0.00032 1.94062 A34 1.46590 -0.00003 0.00000 0.00021 0.00021 1.46611 A35 1.91835 -0.00001 0.00000 -0.00008 -0.00008 1.91827 A36 1.88363 0.00000 0.00000 0.00005 0.00005 1.88367 A37 1.96867 0.00001 0.00000 0.00015 0.00015 1.96882 A38 1.84605 0.00000 0.00000 -0.00006 -0.00006 1.84599 A39 1.93030 -0.00001 0.00000 -0.00009 -0.00009 1.93021 A40 1.91221 -0.00001 0.00000 0.00003 0.00003 1.91224 A41 1.96878 0.00001 0.00000 0.00008 0.00008 1.96886 A42 1.91821 -0.00001 0.00000 -0.00002 -0.00002 1.91819 A43 1.88377 0.00000 0.00000 0.00001 0.00001 1.88378 A44 1.93029 0.00000 0.00000 -0.00010 -0.00010 1.93019 A45 1.91217 -0.00001 0.00000 0.00006 0.00006 1.91223 A46 1.84597 0.00000 0.00000 -0.00003 -0.00003 1.84594 A47 1.87455 0.00001 0.00000 -0.00002 -0.00002 1.87454 A48 1.87450 0.00000 0.00000 0.00000 0.00000 1.87451 A49 1.86180 0.00003 0.00000 -0.00001 -0.00001 1.86179 A50 1.89798 0.00000 0.00000 -0.00004 -0.00004 1.89794 A51 1.88860 -0.00001 0.00000 0.00000 0.00000 1.88860 A52 1.89779 -0.00001 0.00000 0.00001 0.00001 1.89780 A53 1.88849 -0.00001 0.00000 0.00002 0.00002 1.88851 A54 2.02281 0.00000 0.00000 0.00002 0.00002 2.02283 D1 -1.15900 -0.00001 0.00000 -0.00034 -0.00034 -1.15934 D2 -1.61381 -0.00001 0.00000 -0.00040 -0.00040 -1.61420 D3 -2.95270 -0.00001 0.00000 -0.00053 -0.00053 -2.95323 D4 0.61581 -0.00001 0.00000 -0.00038 -0.00038 0.61543 D5 1.80876 0.00001 0.00000 0.00004 0.00004 1.80881 D6 1.35395 0.00000 0.00000 -0.00001 -0.00001 1.35394 D7 0.01506 0.00000 0.00000 -0.00014 -0.00014 0.01492 D8 -2.69962 0.00001 0.00000 0.00001 0.00001 -2.69961 D9 0.00077 0.00000 0.00000 -0.00016 -0.00016 0.00061 D10 2.96999 0.00001 0.00000 0.00031 0.00031 2.97031 D11 -2.96883 -0.00002 0.00000 -0.00053 -0.00053 -2.96936 D12 0.00040 0.00000 0.00000 -0.00006 -0.00006 0.00034 D13 1.01710 0.00000 0.00000 -0.00026 -0.00026 1.01683 D14 3.02750 -0.00002 0.00000 -0.00009 -0.00009 3.02741 D15 -3.13454 0.00001 0.00000 -0.00032 -0.00032 -3.13485 D16 -1.12413 -0.00001 0.00000 -0.00015 -0.00015 -1.12428 D17 -1.10264 0.00001 0.00000 -0.00031 -0.00031 -1.10295 D18 0.90777 -0.00001 0.00000 -0.00014 -0.00014 0.90763 D19 -0.58589 0.00000 0.00000 0.00013 0.00013 -0.58576 D20 -2.74879 0.00000 0.00000 0.00022 0.00022 -2.74857 D21 1.52915 0.00000 0.00000 0.00026 0.00026 1.52941 D22 1.17302 0.00001 0.00000 0.00022 0.00022 1.17324 D23 -0.98988 0.00001 0.00000 0.00031 0.00031 -0.98957 D24 -2.99513 0.00001 0.00000 0.00035 0.00035 -2.99478 D25 1.32938 0.00000 0.00000 0.00026 0.00026 1.32965 D26 -0.83352 0.00000 0.00000 0.00035 0.00035 -0.83317 D27 -2.83877 0.00000 0.00000 0.00040 0.00040 -2.83837 D28 2.95876 0.00001 0.00000 0.00030 0.00030 2.95906 D29 0.79586 0.00001 0.00000 0.00039 0.00039 0.79625 D30 -1.20939 0.00001 0.00000 0.00043 0.00043 -1.20896 D31 1.16061 0.00000 0.00000 -0.00009 -0.00009 1.16052 D32 -1.80680 -0.00001 0.00000 -0.00057 -0.00057 -1.80737 D33 1.61603 0.00001 0.00000 -0.00031 -0.00031 1.61572 D34 -1.35137 -0.00001 0.00000 -0.00080 -0.00080 -1.35217 D35 2.95473 0.00002 0.00000 0.00022 0.00022 2.95494 D36 -0.01268 0.00000 0.00000 -0.00027 -0.00027 -0.01295 D37 -0.61791 0.00001 0.00000 0.00091 0.00091 -0.61700 D38 2.69787 0.00000 0.00000 0.00042 0.00042 2.69829 D39 -1.01667 0.00000 0.00000 -0.00025 -0.00025 -1.01692 D40 -3.02723 0.00001 0.00000 -0.00034 -0.00034 -3.02757 D41 3.13505 -0.00001 0.00000 -0.00028 -0.00028 3.13478 D42 1.12449 0.00001 0.00000 -0.00037 -0.00037 1.12412 D43 1.10305 -0.00001 0.00000 -0.00023 -0.00023 1.10282 D44 -0.90751 0.00001 0.00000 -0.00033 -0.00033 -0.90783 D45 2.75230 0.00000 0.00000 -0.00115 -0.00115 2.75115 D46 -1.52555 0.00000 0.00000 -0.00124 -0.00124 -1.52679 D47 0.58936 0.00000 0.00000 -0.00108 -0.00108 0.58828 D48 0.98977 0.00000 0.00000 -0.00023 -0.00023 0.98954 D49 2.99510 -0.00001 0.00000 -0.00032 -0.00032 2.99478 D50 -1.17317 -0.00001 0.00000 -0.00016 -0.00016 -1.17333 D51 0.83270 0.00000 0.00000 0.00020 0.00020 0.83290 D52 2.83804 0.00000 0.00000 0.00011 0.00010 2.83814 D53 -1.33024 0.00000 0.00000 0.00027 0.00027 -1.32997 D54 -0.79628 -0.00001 0.00000 -0.00049 -0.00049 -0.79677 D55 1.20905 -0.00001 0.00000 -0.00058 -0.00058 1.20847 D56 -2.95922 -0.00001 0.00000 -0.00042 -0.00042 -2.95964 D57 -0.00029 0.00000 0.00000 0.00030 0.00030 0.00001 D58 -1.80971 0.00000 0.00000 0.00109 0.00109 -1.80862 D59 1.93327 0.00001 0.00000 0.00048 0.00048 1.93376 D60 1.80458 0.00001 0.00000 0.00012 0.00012 1.80470 D61 -0.00484 0.00000 0.00000 0.00091 0.00091 -0.00393 D62 -2.54504 0.00002 0.00000 0.00030 0.00030 -2.54474 D63 -1.93278 -0.00002 0.00000 -0.00029 -0.00029 -1.93307 D64 2.54099 -0.00002 0.00000 0.00050 0.00050 2.54148 D65 0.00079 0.00000 0.00000 -0.00011 -0.00011 0.00067 D66 -1.95637 0.00001 0.00000 0.00022 0.00022 -1.95614 D67 2.71207 -0.00003 0.00000 0.00011 0.00011 2.71219 D68 0.03508 0.00001 0.00000 0.00053 0.00053 0.03562 D69 2.29308 0.00000 0.00000 -0.00069 -0.00069 2.29239 D70 -0.33443 -0.00001 0.00000 0.00006 0.00006 -0.33436 D71 -1.45871 -0.00002 0.00000 -0.00014 -0.00014 -1.45885 D72 1.95668 -0.00001 0.00000 -0.00041 -0.00041 1.95627 D73 -0.03633 0.00000 0.00000 -0.00035 -0.00035 -0.03669 D74 -2.70875 0.00002 0.00000 -0.00068 -0.00068 -2.70943 D75 -0.00200 0.00000 0.00000 0.00056 0.00056 -0.00145 D76 2.15423 0.00000 0.00000 0.00051 0.00051 2.15474 D77 -2.10081 0.00000 0.00000 0.00045 0.00045 -2.10036 D78 -2.15834 0.00000 0.00000 0.00062 0.00062 -2.15772 D79 -0.00211 0.00000 0.00000 0.00057 0.00057 -0.00153 D80 2.02604 0.00000 0.00000 0.00051 0.00051 2.02655 D81 2.09658 0.00001 0.00000 0.00073 0.00073 2.09731 D82 -2.03038 0.00000 0.00000 0.00069 0.00069 -2.02969 D83 -0.00223 0.00000 0.00000 0.00063 0.00063 -0.00161 D84 0.05672 0.00001 0.00000 0.00067 0.00067 0.05739 D85 -1.98726 0.00000 0.00000 0.00069 0.00069 -1.98657 D86 2.08512 0.00001 0.00000 0.00069 0.00069 2.08581 D87 -0.05626 -0.00001 0.00000 -0.00074 -0.00074 -0.05699 D88 1.98785 0.00000 0.00000 -0.00078 -0.00078 1.98707 D89 -2.08473 -0.00001 0.00000 -0.00074 -0.00074 -2.08547 Item Value Threshold Converged? Maximum Force 0.000195 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.001882 0.001800 NO RMS Displacement 0.000369 0.001200 YES Predicted change in Energy=-6.969115D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.028217 -0.695804 -0.696102 2 6 0 -1.096522 -1.353799 0.099255 3 6 0 -1.088690 1.355744 0.112003 4 6 0 -2.024552 0.710530 -0.689319 5 1 0 -2.628172 -1.235774 -1.421715 6 1 0 -2.621823 1.260730 -1.409368 7 6 0 0.622667 -0.696229 -1.004973 8 1 0 0.356020 -1.408182 -1.762663 9 6 0 0.624718 0.704591 -0.997108 10 1 0 0.362809 1.424930 -1.748718 11 1 0 -0.927450 2.429752 0.023829 12 1 0 -0.939707 -2.427387 -0.000252 13 6 0 -0.692699 0.763947 1.440743 14 1 0 0.300898 1.150171 1.744928 15 1 0 -1.407131 1.133438 2.205889 16 6 0 -0.696085 -0.777002 1.433076 17 1 0 0.296294 -1.170579 1.731868 18 1 0 -1.410930 -1.150949 2.195678 19 8 0 1.699297 1.162935 -0.203054 20 8 0 1.694927 -1.167071 -0.215730 21 6 0 2.364159 -0.006255 0.344798 22 1 0 2.227157 -0.011999 1.433766 23 1 0 3.404196 -0.006323 -0.007828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390541 0.000000 3 C 2.396788 2.709584 0.000000 4 C 1.406355 2.396777 1.390775 0.000000 5 H 1.085370 2.161766 3.382049 2.165377 0.000000 6 H 2.165443 3.382048 2.161965 1.085322 2.496542 7 C 2.668817 2.146468 2.896027 3.014362 3.321556 8 H 2.707327 2.362112 3.638797 3.362756 3.008549 9 C 3.014925 2.898559 2.142404 2.667096 3.811377 10 H 3.364895 3.642250 2.360916 2.707801 4.016496 11 H 3.391031 3.788078 1.089618 2.160541 4.291635 12 H 2.160426 1.089534 3.787727 3.390903 2.508269 13 C 2.912145 2.539195 1.507508 2.512738 3.992318 14 H 3.845911 3.306190 2.153987 3.395079 4.929484 15 H 3.486176 3.274253 2.129597 2.990366 4.501513 16 C 2.512880 1.507356 2.539286 2.912410 3.477537 17 H 3.394673 2.153819 3.305215 3.845393 4.301377 18 H 2.991754 2.129552 3.275523 3.487814 3.817644 19 O 4.194326 3.773850 2.812350 3.782615 5.095677 20 O 3.783471 2.815363 3.771012 4.193351 4.488686 21 C 4.566390 3.721892 3.719060 4.565519 5.436511 22 H 4.807508 3.824681 3.822645 4.806929 5.764166 23 H 5.519078 4.699322 4.696341 5.518117 6.316652 6 7 8 9 10 6 H 0.000000 7 C 3.810504 0.000000 8 H 4.014406 1.073346 0.000000 9 C 3.319530 1.400843 2.263202 0.000000 10 H 3.008346 2.262741 2.833154 1.073500 0.000000 11 H 2.508299 3.637726 4.423639 2.535294 2.411713 12 H 4.291541 2.539170 2.413251 3.640114 4.426514 13 C 3.477276 3.137488 4.009958 2.771683 3.423983 14 H 4.301640 3.327865 4.341820 2.796813 3.504981 15 H 3.815988 4.216325 5.031693 3.817264 4.342416 16 C 3.992531 2.773033 3.423165 3.137743 4.011680 17 H 4.928898 2.796753 3.503109 3.327376 4.342300 18 H 4.503201 3.819222 4.342435 4.216725 5.033842 19 O 4.487409 2.293185 3.293541 1.412559 2.060078 20 O 5.094440 1.412211 2.060050 2.293255 3.292880 21 C 5.435289 2.308840 3.231008 2.309041 3.230558 22 H 5.763320 2.998334 3.958236 2.998409 3.958379 23 H 6.315271 3.034333 3.786295 3.034728 3.785396 11 12 13 14 15 11 H 0.000000 12 H 4.857214 0.000000 13 C 2.199468 3.510284 0.000000 14 H 2.471508 4.169374 1.108572 0.000000 15 H 2.583005 4.214857 1.110128 1.769217 0.000000 16 C 3.510382 2.199443 1.540972 2.192082 2.180047 17 H 4.168613 2.471337 2.192088 2.320791 2.904280 18 H 4.215698 2.583303 2.180048 2.903220 2.284413 19 O 2.925081 4.460480 2.929659 2.397982 3.931128 20 O 4.457733 2.928502 3.489053 3.340226 4.558436 21 C 4.107535 4.110532 3.337468 2.748588 4.357200 22 H 4.231030 4.233147 3.021208 2.271108 3.887962 23 H 4.969771 4.973038 4.413188 3.747011 5.417423 16 17 18 19 20 16 C 0.000000 17 H 1.108601 0.000000 18 H 1.110136 1.769214 0.000000 19 O 3.489718 3.340303 4.558671 0.000000 20 O 2.930470 2.397775 3.932111 2.330044 0.000000 21 C 3.338188 2.748760 4.357451 1.452304 1.452431 22 H 3.021684 2.271432 3.887595 2.082854 2.082858 23 H 4.413894 3.747145 5.417661 2.076525 2.076575 21 22 23 21 C 0.000000 22 H 1.097567 0.000000 23 H 1.098190 1.861088 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 -2.024320 -0.701006 -0.703361 2 6 0 -1.096112 -1.354817 0.099488 3 6 0 -1.092065 1.354762 0.102438 4 6 0 -2.022620 0.705347 -0.701666 5 1 0 -2.619534 -1.244436 -1.430294 6 1 0 -2.616675 1.252103 -1.426980 7 6 0 0.628221 -0.698864 -0.997658 8 1 0 0.366722 -1.413928 -1.754210 9 6 0 0.628308 0.701977 -0.994869 10 1 0 0.369550 1.419222 -1.750519 11 1 0 -0.931814 2.428667 0.011250 12 1 0 -0.937281 -2.428540 0.004745 13 6 0 -0.702577 0.768337 1.435474 14 1 0 0.288802 1.157043 1.743710 15 1 0 -1.421712 1.139605 2.195336 16 6 0 -0.703808 -0.772633 1.433386 17 1 0 0.287451 -1.163743 1.739054 18 1 0 -1.422323 -1.144807 2.193402 19 8 0 1.697875 1.164690 -0.196592 20 8 0 1.696768 -1.165350 -0.200829 21 6 0 2.361316 -0.001580 0.359147 22 1 0 2.218334 -0.003568 1.447360 23 1 0 3.403276 -0.001480 0.012244 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000471 1.0978104 1.0231942 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 383.3655391120 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\Exo\E2 Exo TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000140 0.000021 -0.000074 Ang= 0.02 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) = -0.543292469138E-02 A.U. after 13 cycles NFock= 12 Conv=0.56D-08 -V/T= 0.9999 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 -0.000008782 0.000042551 -0.000024844 2 6 0.000040523 -0.000007005 -0.000004809 3 6 -0.000007316 0.000009428 0.000009351 4 6 0.000005233 -0.000032772 -0.000009210 5 1 -0.000002891 -0.000000093 0.000003052 6 1 -0.000002050 -0.000000013 0.000001895 7 6 -0.000024265 -0.000026652 0.000023051 8 1 -0.000006494 0.000000520 -0.000006513 9 6 0.000008320 0.000023749 -0.000005012 10 1 -0.000001523 -0.000000180 -0.000001123 11 1 -0.000003267 0.000001172 0.000003268 12 1 -0.000008187 -0.000005151 0.000005486 13 6 -0.000001351 -0.000002751 -0.000002049 14 1 0.000001358 -0.000002382 -0.000001462 15 1 0.000001950 0.000002439 0.000000988 16 6 -0.000001429 0.000001308 0.000005003 17 1 0.000001469 0.000002747 -0.000001901 18 1 0.000002702 -0.000002347 0.000001244 19 8 -0.000003571 0.000000159 -0.000004653 20 8 0.000009921 -0.000001809 0.000005290 21 6 -0.000000348 -0.000002998 0.000003270 22 1 0.000000242 0.000000179 0.000000101 23 1 -0.000000242 -0.000000101 -0.000000425 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042551 RMS 0.000011202 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027425 RMS 0.000004093 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 --- -0.06870 0.00150 0.00306 0.00458 0.00577 Eigenvalues --- 0.00757 0.00865 0.01096 0.01310 0.01467 Eigenvalues --- 0.01690 0.01867 0.01943 0.01958 0.02376 Eigenvalues --- 0.02640 0.02758 0.02919 0.03093 0.03524 Eigenvalues --- 0.04393 0.05163 0.05195 0.05380 0.05684 Eigenvalues --- 0.06198 0.06364 0.06695 0.06960 0.07503 Eigenvalues --- 0.07595 0.08540 0.08940 0.09158 0.10215 Eigenvalues --- 0.10247 0.10455 0.11448 0.13807 0.20136 Eigenvalues --- 0.22163 0.23297 0.23710 0.23959 0.24417 Eigenvalues --- 0.25050 0.25097 0.25149 0.25558 0.26527 Eigenvalues --- 0.26936 0.27613 0.28315 0.30824 0.31890 Eigenvalues --- 0.32805 0.34613 0.35927 0.37219 0.42142 Eigenvalues --- 0.52816 0.53812 0.61007 Eigenvectors required to have negative eigenvalues: R4 R9 D60 D62 D64 1 -0.52165 -0.45088 0.21544 0.21380 -0.18600 D58 D67 A34 D74 R5 1 -0.18214 -0.17447 -0.15309 0.14983 -0.13935 RFO step: Lambda0=5.234081432D-09 Lambda=-1.07119220D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00034380 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62774 0.00003 0.00000 0.00013 0.00013 2.62787 R2 2.65763 -0.00002 0.00000 -0.00008 -0.00008 2.65755 R3 2.05105 0.00000 0.00000 -0.00002 -0.00002 2.05103 R4 4.05624 -0.00002 0.00000 -0.00198 -0.00198 4.05425 R5 4.46374 -0.00001 0.00000 -0.00063 -0.00063 4.46312 R6 2.05892 0.00000 0.00000 0.00004 0.00004 2.05896 R7 2.84849 0.00000 0.00000 0.00007 0.00007 2.84856 R8 2.62818 0.00001 0.00000 -0.00010 -0.00010 2.62809 R9 4.04856 0.00000 0.00000 0.00224 0.00224 4.05079 R10 4.46148 0.00000 0.00000 0.00070 0.00070 4.46219 R11 2.05908 0.00000 0.00000 -0.00003 -0.00003 2.05905 R12 2.84878 0.00000 0.00000 -0.00007 -0.00007 2.84870 R13 2.05096 0.00000 0.00000 0.00003 0.00003 2.05099 R14 2.02833 0.00001 0.00000 0.00008 0.00008 2.02841 R15 2.64721 0.00002 0.00000 0.00005 0.00005 2.64726 R16 2.66869 0.00001 0.00000 0.00016 0.00016 2.66886 R17 2.02862 0.00000 0.00000 -0.00006 -0.00006 2.02857 R18 2.66935 0.00000 0.00000 -0.00019 -0.00019 2.66916 R19 4.55748 0.00000 0.00000 0.00151 0.00151 4.55899 R20 2.09490 0.00000 0.00000 0.00003 0.00003 2.09493 R21 2.09784 0.00000 0.00000 0.00000 0.00000 2.09783 R22 2.91201 0.00000 0.00000 -0.00001 -0.00001 2.91200 R23 2.09495 0.00000 0.00000 0.00000 0.00000 2.09495 R24 2.09785 0.00000 0.00000 -0.00001 -0.00001 2.09784 R25 2.74446 0.00001 0.00000 0.00007 0.00007 2.74453 R26 2.74470 0.00000 0.00000 -0.00005 -0.00005 2.74464 R27 2.07410 0.00000 0.00000 0.00000 0.00000 2.07410 R28 2.07528 0.00000 0.00000 0.00000 0.00000 2.07528 A1 2.05859 0.00000 0.00000 -0.00003 -0.00003 2.05856 A2 2.11454 0.00000 0.00000 -0.00001 -0.00001 2.11452 A3 2.09689 0.00000 0.00000 0.00006 0.00006 2.09695 A4 1.66839 0.00000 0.00000 0.00027 0.00027 1.66866 A5 1.54285 0.00000 0.00000 0.00021 0.00021 1.54306 A6 2.10652 0.00000 0.00000 -0.00010 -0.00010 2.10642 A7 2.09792 0.00000 0.00000 -0.00012 -0.00012 2.09780 A8 1.71086 0.00000 0.00000 0.00009 0.00009 1.71095 A9 1.69634 0.00000 0.00000 0.00040 0.00040 1.69674 A10 1.38657 0.00000 0.00000 0.00001 0.00001 1.38658 A11 2.14474 0.00000 0.00000 0.00050 0.00050 2.14523 A12 2.00384 0.00000 0.00000 -0.00009 -0.00009 2.00375 A13 1.66984 0.00000 0.00000 -0.00055 -0.00055 1.66929 A14 1.54399 0.00000 0.00000 -0.00055 -0.00055 1.54345 A15 2.10625 0.00000 0.00000 0.00005 0.00005 2.10630 A16 2.09726 0.00000 0.00000 0.00025 0.00025 2.09751 A17 1.71059 0.00000 0.00000 0.00034 0.00034 1.71093 A18 1.69805 0.00000 0.00000 -0.00056 -0.00056 1.69749 A19 2.14681 0.00000 0.00000 -0.00063 -0.00063 2.14618 A20 2.00358 0.00000 0.00000 0.00002 0.00002 2.00360 A21 2.05833 0.00000 0.00000 0.00011 0.00011 2.05844 A22 2.09706 0.00000 0.00000 -0.00003 -0.00003 2.09703 A23 2.11459 0.00000 0.00000 -0.00005 -0.00005 2.11454 A24 1.88034 0.00000 0.00000 0.00030 0.00030 1.88065 A25 1.79106 0.00000 0.00000 0.00014 0.00014 1.79120 A26 2.30180 -0.00001 0.00000 -0.00032 -0.00032 2.30148 A27 1.94120 0.00001 0.00000 -0.00014 -0.00014 1.94105 A28 1.90620 0.00000 0.00000 -0.00013 -0.00013 1.90607 A29 1.88143 0.00000 0.00000 -0.00030 -0.00030 1.88114 A30 1.79135 0.00000 0.00000 -0.00003 -0.00003 1.79132 A31 2.30059 0.00000 0.00000 0.00021 0.00021 2.30080 A32 1.90577 0.00000 0.00000 0.00012 0.00012 1.90589 A33 1.94062 0.00000 0.00000 0.00027 0.00027 1.94089 A34 1.46611 0.00000 0.00000 0.00064 0.00064 1.46676 A35 1.91827 0.00000 0.00000 -0.00006 -0.00006 1.91820 A36 1.88367 0.00000 0.00000 0.00007 0.00007 1.88374 A37 1.96882 0.00000 0.00000 0.00005 0.00005 1.96887 A38 1.84599 0.00000 0.00000 -0.00004 -0.00004 1.84594 A39 1.93021 0.00000 0.00000 -0.00005 -0.00005 1.93016 A40 1.91224 0.00000 0.00000 0.00005 0.00005 1.91228 A41 1.96886 0.00000 0.00000 0.00001 0.00001 1.96887 A42 1.91819 0.00000 0.00000 0.00000 0.00000 1.91819 A43 1.88378 0.00000 0.00000 -0.00002 -0.00002 1.88377 A44 1.93019 0.00000 0.00000 -0.00004 -0.00004 1.93015 A45 1.91223 0.00000 0.00000 0.00005 0.00005 1.91228 A46 1.84594 0.00000 0.00000 0.00000 0.00000 1.84594 A47 1.87454 0.00000 0.00000 -0.00002 -0.00002 1.87452 A48 1.87451 0.00000 0.00000 0.00001 0.00001 1.87452 A49 1.86179 0.00000 0.00000 0.00000 0.00000 1.86179 A50 1.89794 0.00000 0.00000 -0.00003 -0.00003 1.89791 A51 1.88860 0.00000 0.00000 -0.00003 -0.00003 1.88856 A52 1.89780 0.00000 0.00000 0.00004 0.00004 1.89784 A53 1.88851 0.00000 0.00000 0.00002 0.00002 1.88853 A54 2.02283 0.00000 0.00000 0.00001 0.00001 2.02284 D1 -1.15934 0.00000 0.00000 -0.00041 -0.00041 -1.15975 D2 -1.61420 0.00000 0.00000 -0.00051 -0.00051 -1.61471 D3 -2.95323 0.00000 0.00000 -0.00067 -0.00067 -2.95389 D4 0.61543 0.00000 0.00000 0.00020 0.00020 0.61563 D5 1.80881 0.00000 0.00000 -0.00031 -0.00031 1.80850 D6 1.35394 0.00000 0.00000 -0.00040 -0.00040 1.35354 D7 0.01492 0.00000 0.00000 -0.00056 -0.00056 0.01436 D8 -2.69961 0.00000 0.00000 0.00030 0.00030 -2.69930 D9 0.00061 0.00000 0.00000 -0.00030 -0.00030 0.00031 D10 2.97031 0.00000 0.00000 -0.00005 -0.00005 2.97026 D11 -2.96936 0.00000 0.00000 -0.00039 -0.00039 -2.96975 D12 0.00034 0.00000 0.00000 -0.00014 -0.00014 0.00019 D13 1.01683 0.00000 0.00000 -0.00003 -0.00003 1.01681 D14 3.02741 0.00000 0.00000 0.00001 0.00001 3.02742 D15 -3.13485 0.00000 0.00000 -0.00005 -0.00005 -3.13490 D16 -1.12428 0.00000 0.00000 -0.00001 -0.00001 -1.12429 D17 -1.10295 0.00000 0.00000 -0.00003 -0.00003 -1.10298 D18 0.90763 0.00000 0.00000 0.00000 0.00000 0.90763 D19 -0.58576 0.00000 0.00000 -0.00055 -0.00055 -0.58631 D20 -2.74857 0.00000 0.00000 -0.00050 -0.00050 -2.74908 D21 1.52941 0.00000 0.00000 -0.00049 -0.00049 1.52891 D22 1.17324 0.00000 0.00000 -0.00001 -0.00001 1.17323 D23 -0.98957 0.00000 0.00000 0.00003 0.00003 -0.98954 D24 -2.99478 0.00000 0.00000 0.00004 0.00004 -2.99474 D25 1.32965 0.00000 0.00000 0.00007 0.00007 1.32972 D26 -0.83317 0.00000 0.00000 0.00012 0.00012 -0.83305 D27 -2.83837 0.00000 0.00000 0.00013 0.00013 -2.83825 D28 2.95906 0.00000 0.00000 0.00027 0.00027 2.95933 D29 0.79625 0.00000 0.00000 0.00032 0.00032 0.79657 D30 -1.20896 0.00000 0.00000 0.00033 0.00033 -1.20863 D31 1.16052 0.00000 0.00000 -0.00027 -0.00027 1.16025 D32 -1.80737 0.00000 0.00000 -0.00052 -0.00052 -1.80788 D33 1.61572 0.00000 0.00000 -0.00039 -0.00039 1.61533 D34 -1.35217 0.00000 0.00000 -0.00064 -0.00064 -1.35281 D35 2.95494 0.00000 0.00000 -0.00020 -0.00020 2.95474 D36 -0.01295 0.00000 0.00000 -0.00045 -0.00045 -0.01340 D37 -0.61700 0.00000 0.00000 0.00068 0.00068 -0.61633 D38 2.69829 0.00000 0.00000 0.00043 0.00043 2.69872 D39 -1.01692 0.00000 0.00000 -0.00006 -0.00006 -1.01698 D40 -3.02757 0.00000 0.00000 -0.00007 -0.00007 -3.02764 D41 3.13478 0.00000 0.00000 -0.00006 -0.00006 3.13472 D42 1.12412 0.00000 0.00000 -0.00006 -0.00006 1.12406 D43 1.10282 0.00000 0.00000 -0.00003 -0.00003 1.10280 D44 -0.90783 0.00000 0.00000 -0.00003 -0.00003 -0.90787 D45 2.75115 0.00000 0.00000 -0.00109 -0.00109 2.75006 D46 -1.52679 0.00000 0.00000 -0.00114 -0.00114 -1.52793 D47 0.58828 0.00000 0.00000 -0.00101 -0.00101 0.58727 D48 0.98954 0.00000 0.00000 -0.00016 -0.00016 0.98938 D49 2.99478 0.00000 0.00000 -0.00021 -0.00021 2.99458 D50 -1.17333 0.00000 0.00000 -0.00008 -0.00008 -1.17341 D51 0.83290 0.00000 0.00000 0.00002 0.00002 0.83292 D52 2.83814 0.00000 0.00000 -0.00003 -0.00003 2.83812 D53 -1.32997 0.00000 0.00000 0.00010 0.00010 -1.32987 D54 -0.79677 0.00000 0.00000 -0.00026 -0.00026 -0.79703 D55 1.20847 0.00000 0.00000 -0.00031 -0.00031 1.20816 D56 -2.95964 0.00000 0.00000 -0.00018 -0.00018 -2.95982 D57 0.00001 0.00000 0.00000 0.00007 0.00007 0.00009 D58 -1.80862 0.00000 0.00000 0.00125 0.00125 -1.80736 D59 1.93376 0.00000 0.00000 -0.00005 -0.00005 1.93371 D60 1.80470 0.00000 0.00000 0.00107 0.00107 1.80577 D61 -0.00393 0.00000 0.00000 0.00225 0.00225 -0.00168 D62 -2.54474 0.00000 0.00000 0.00095 0.00095 -2.54379 D63 -1.93307 0.00000 0.00000 -0.00017 -0.00017 -1.93325 D64 2.54148 0.00000 0.00000 0.00100 0.00100 2.54249 D65 0.00067 0.00000 0.00000 -0.00030 -0.00030 0.00038 D66 -1.95614 0.00000 0.00000 0.00001 0.00001 -1.95613 D67 2.71219 0.00000 0.00000 -0.00067 -0.00067 2.71151 D68 0.03562 0.00000 0.00000 0.00036 0.00036 0.03598 D69 2.29239 0.00000 0.00000 -0.00110 -0.00110 2.29130 D70 -0.33436 0.00000 0.00000 0.00010 0.00010 -0.33426 D71 -1.45885 0.00000 0.00000 0.00018 0.00018 -1.45867 D72 1.95627 0.00000 0.00000 -0.00019 -0.00019 1.95607 D73 -0.03669 0.00000 0.00000 0.00011 0.00011 -0.03658 D74 -2.70943 0.00000 0.00000 -0.00089 -0.00089 -2.71032 D75 -0.00145 0.00000 0.00000 0.00091 0.00091 -0.00053 D76 2.15474 0.00000 0.00000 0.00089 0.00089 2.15562 D77 -2.10036 0.00000 0.00000 0.00089 0.00089 -2.09947 D78 -2.15772 0.00000 0.00000 0.00100 0.00100 -2.15672 D79 -0.00153 0.00000 0.00000 0.00097 0.00097 -0.00056 D80 2.02655 0.00000 0.00000 0.00098 0.00098 2.02753 D81 2.09731 0.00000 0.00000 0.00105 0.00105 2.09837 D82 -2.02969 0.00000 0.00000 0.00103 0.00103 -2.02866 D83 -0.00161 0.00000 0.00000 0.00103 0.00103 -0.00057 D84 0.05739 0.00000 0.00000 0.00011 0.00011 0.05751 D85 -1.98657 0.00000 0.00000 0.00008 0.00008 -1.98649 D86 2.08581 0.00000 0.00000 0.00012 0.00012 2.08593 D87 -0.05699 0.00000 0.00000 -0.00029 -0.00029 -0.05728 D88 1.98707 0.00000 0.00000 -0.00031 -0.00031 1.98676 D89 -2.08547 0.00000 0.00000 -0.00026 -0.00026 -2.08573 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001672 0.001800 YES RMS Displacement 0.000344 0.001200 YES Predicted change in Energy=-5.094310D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3905 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4064 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0854 -DE/DX = 0.0 ! ! R4 R(2,7) 2.1465 -DE/DX = 0.0 ! ! R5 R(2,8) 2.3621 -DE/DX = 0.0 ! ! R6 R(2,12) 1.0895 -DE/DX = 0.0 ! ! R7 R(2,16) 1.5074 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3908 -DE/DX = 0.0 ! ! R9 R(3,9) 2.1424 -DE/DX = 0.0 ! ! R10 R(3,10) 2.3609 -DE/DX = 0.0 ! ! R11 R(3,11) 1.0896 -DE/DX = 0.0 ! ! R12 R(3,13) 1.5075 -DE/DX = 0.0 ! ! R13 R(4,6) 1.0853 -DE/DX = 0.0 ! ! R14 R(7,8) 1.0733 -DE/DX = 0.0 ! ! R15 R(7,9) 1.4008 -DE/DX = 0.0 ! ! R16 R(7,20) 1.4122 -DE/DX = 0.0 ! ! R17 R(9,10) 1.0735 -DE/DX = 0.0 ! ! R18 R(9,19) 1.4126 -DE/DX = 0.0 ! ! R19 R(10,11) 2.4117 -DE/DX = 0.0 ! ! R20 R(13,14) 1.1086 -DE/DX = 0.0 ! ! R21 R(13,15) 1.1101 -DE/DX = 0.0 ! ! R22 R(13,16) 1.541 -DE/DX = 0.0 ! ! R23 R(16,17) 1.1086 -DE/DX = 0.0 ! ! R24 R(16,18) 1.1101 -DE/DX = 0.0 ! ! R25 R(19,21) 1.4523 -DE/DX = 0.0 ! ! R26 R(20,21) 1.4524 -DE/DX = 0.0 ! ! R27 R(21,22) 1.0976 -DE/DX = 0.0 ! ! R28 R(21,23) 1.0982 -DE/DX = 0.0 ! ! A1 A(2,1,4) 117.9487 -DE/DX = 0.0 ! ! A2 A(2,1,5) 121.1541 -DE/DX = 0.0 ! ! A3 A(4,1,5) 120.1427 -DE/DX = 0.0 ! ! A4 A(1,2,7) 95.5916 -DE/DX = 0.0 ! ! A5 A(1,2,8) 88.3988 -DE/DX = 0.0 ! ! A6 A(1,2,12) 120.6948 -DE/DX = 0.0 ! ! A7 A(1,2,16) 120.2022 -DE/DX = 0.0 ! ! A8 A(7,2,12) 98.025 -DE/DX = 0.0 ! ! A9 A(7,2,16) 97.1932 -DE/DX = 0.0 ! ! A10 A(8,2,12) 79.4448 -DE/DX = 0.0 ! ! A11 A(8,2,16) 122.8844 -DE/DX = 0.0 ! ! A12 A(12,2,16) 114.8115 -DE/DX = 0.0 ! ! A13 A(4,3,9) 95.6747 -DE/DX = 0.0 ! ! A14 A(4,3,10) 88.4643 -DE/DX = 0.0 ! ! A15 A(4,3,11) 120.6791 -DE/DX = 0.0 ! ! A16 A(4,3,13) 120.1643 -DE/DX = 0.0 ! ! A17 A(9,3,11) 98.0097 -DE/DX = 0.0 ! ! A18 A(9,3,13) 97.291 -DE/DX = 0.0 ! ! A19 A(10,3,13) 123.0029 -DE/DX = 0.0 ! ! A20 A(11,3,13) 114.7966 -DE/DX = 0.0 ! ! A21 A(1,4,3) 117.9337 -DE/DX = 0.0 ! ! A22 A(1,4,6) 120.1526 -DE/DX = 0.0 ! ! A23 A(3,4,6) 121.1568 -DE/DX = 0.0 ! ! A24 A(2,7,9) 107.7358 -DE/DX = 0.0 ! ! A25 A(2,7,20) 102.6204 -DE/DX = 0.0 ! ! A26 A(8,7,9) 131.8835 -DE/DX = 0.0 ! ! A27 A(8,7,20) 111.2224 -DE/DX = 0.0 ! ! A28 A(9,7,20) 109.2173 -DE/DX = 0.0 ! ! A29 A(3,9,7) 107.7983 -DE/DX = 0.0 ! ! A30 A(3,9,19) 102.6366 -DE/DX = 0.0 ! ! A31 A(7,9,10) 131.8143 -DE/DX = 0.0 ! ! A32 A(7,9,19) 109.1925 -DE/DX = 0.0 ! ! A33 A(10,9,19) 111.1894 -DE/DX = 0.0 ! ! A34 A(9,10,11) 84.0022 -DE/DX = 0.0 ! ! A35 A(3,13,14) 109.9086 -DE/DX = 0.0 ! ! A36 A(3,13,15) 107.9266 -DE/DX = 0.0 ! ! A37 A(3,13,16) 112.8051 -DE/DX = 0.0 ! ! A38 A(14,13,15) 105.7672 -DE/DX = 0.0 ! ! A39 A(14,13,16) 110.593 -DE/DX = 0.0 ! ! A40 A(15,13,16) 109.5632 -DE/DX = 0.0 ! ! A41 A(2,16,13) 112.8075 -DE/DX = 0.0 ! ! A42 A(2,16,17) 109.9041 -DE/DX = 0.0 ! ! A43 A(2,16,18) 107.9328 -DE/DX = 0.0 ! ! A44 A(13,16,17) 110.5918 -DE/DX = 0.0 ! ! A45 A(13,16,18) 109.5628 -DE/DX = 0.0 ! ! A46 A(17,16,18) 105.7645 -DE/DX = 0.0 ! ! A47 A(9,19,21) 107.4032 -DE/DX = 0.0 ! ! A48 A(7,20,21) 107.4014 -DE/DX = 0.0 ! ! A49 A(19,21,20) 106.6725 -DE/DX = 0.0 ! ! A50 A(19,21,22) 108.7441 -DE/DX = 0.0 ! ! A51 A(19,21,23) 108.2086 -DE/DX = 0.0 ! ! A52 A(20,21,22) 108.7357 -DE/DX = 0.0 ! ! A53 A(20,21,23) 108.2039 -DE/DX = 0.0 ! ! A54 A(22,21,23) 115.8996 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -66.4252 -DE/DX = 0.0 ! ! D2 D(4,1,2,8) -92.4871 -DE/DX = 0.0 ! ! D3 D(4,1,2,12) -169.2074 -DE/DX = 0.0 ! ! D4 D(4,1,2,16) 35.2615 -DE/DX = 0.0 ! ! D5 D(5,1,2,7) 103.6371 -DE/DX = 0.0 ! ! D6 D(5,1,2,8) 77.5752 -DE/DX = 0.0 ! ! D7 D(5,1,2,12) 0.8549 -DE/DX = 0.0 ! ! D8 D(5,1,2,16) -154.6762 -DE/DX = 0.0 ! ! D9 D(2,1,4,3) 0.0347 -DE/DX = 0.0 ! ! D10 D(2,1,4,6) 170.186 -DE/DX = 0.0 ! ! D11 D(5,1,4,3) -170.132 -DE/DX = 0.0 ! ! D12 D(5,1,4,6) 0.0193 -DE/DX = 0.0 ! ! D13 D(1,2,7,9) 58.2602 -DE/DX = 0.0 ! ! D14 D(1,2,7,20) 173.4579 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) -179.6139 -DE/DX = 0.0 ! ! D16 D(12,2,7,20) -64.4162 -DE/DX = 0.0 ! ! D17 D(16,2,7,9) -63.1944 -DE/DX = 0.0 ! ! D18 D(16,2,7,20) 52.0033 -DE/DX = 0.0 ! ! D19 D(1,2,16,13) -33.5616 -DE/DX = 0.0 ! ! D20 D(1,2,16,17) -157.4817 -DE/DX = 0.0 ! ! D21 D(1,2,16,18) 87.6285 -DE/DX = 0.0 ! ! D22 D(7,2,16,13) 67.2219 -DE/DX = 0.0 ! ! D23 D(7,2,16,17) -56.6983 -DE/DX = 0.0 ! ! D24 D(7,2,16,18) -171.5881 -DE/DX = 0.0 ! ! D25 D(8,2,16,13) 76.1832 -DE/DX = 0.0 ! ! D26 D(8,2,16,17) -47.737 -DE/DX = 0.0 ! ! D27 D(8,2,16,18) -162.6268 -DE/DX = 0.0 ! ! D28 D(12,2,16,13) 169.5417 -DE/DX = 0.0 ! ! D29 D(12,2,16,17) 45.6216 -DE/DX = 0.0 ! ! D30 D(12,2,16,18) -69.2682 -DE/DX = 0.0 ! ! D31 D(9,3,4,1) 66.4929 -DE/DX = 0.0 ! ! D32 D(9,3,4,6) -103.5545 -DE/DX = 0.0 ! ! D33 D(10,3,4,1) 92.5737 -DE/DX = 0.0 ! ! D34 D(10,3,4,6) -77.4736 -DE/DX = 0.0 ! ! D35 D(11,3,4,1) 169.3056 -DE/DX = 0.0 ! ! D36 D(11,3,4,6) -0.7418 -DE/DX = 0.0 ! ! D37 D(13,3,4,1) -35.3517 -DE/DX = 0.0 ! ! D38 D(13,3,4,6) 154.6009 -DE/DX = 0.0 ! ! D39 D(4,3,9,7) -58.2651 -DE/DX = 0.0 ! ! D40 D(4,3,9,19) -173.4672 -DE/DX = 0.0 ! ! D41 D(11,3,9,7) 179.6094 -DE/DX = 0.0 ! ! D42 D(11,3,9,19) 64.4073 -DE/DX = 0.0 ! ! D43 D(13,3,9,7) 63.1871 -DE/DX = 0.0 ! ! D44 D(13,3,9,19) -52.0151 -DE/DX = 0.0 ! ! D45 D(4,3,13,14) 157.6293 -DE/DX = 0.0 ! ! D46 D(4,3,13,15) -87.4787 -DE/DX = 0.0 ! ! D47 D(4,3,13,16) 33.7059 -DE/DX = 0.0 ! ! D48 D(9,3,13,14) 56.6965 -DE/DX = 0.0 ! ! D49 D(9,3,13,15) 171.5885 -DE/DX = 0.0 ! ! D50 D(9,3,13,16) -67.2269 -DE/DX = 0.0 ! ! D51 D(10,3,13,14) 47.7216 -DE/DX = 0.0 ! ! D52 D(10,3,13,15) 162.6136 -DE/DX = 0.0 ! ! D53 D(10,3,13,16) -76.2018 -DE/DX = 0.0 ! ! D54 D(11,3,13,14) -45.6517 -DE/DX = 0.0 ! ! D55 D(11,3,13,15) 69.2403 -DE/DX = 0.0 ! ! D56 D(11,3,13,16) -169.5751 -DE/DX = 0.0 ! ! D57 D(2,7,9,3) 0.0006 -DE/DX = 0.0 ! ! D58 D(2,7,9,10) -103.6262 -DE/DX = 0.0 ! ! D59 D(2,7,9,19) 110.7961 -DE/DX = 0.0 ! ! D60 D(8,7,9,3) 103.4017 -DE/DX = 0.0 ! ! D61 D(8,7,9,10) -0.2251 -DE/DX = 0.0 ! ! D62 D(8,7,9,19) -145.8028 -DE/DX = 0.0 ! ! D63 D(20,7,9,3) -110.757 -DE/DX = 0.0 ! ! D64 D(20,7,9,10) 145.6163 -DE/DX = 0.0 ! ! D65 D(20,7,9,19) 0.0385 -DE/DX = 0.0 ! ! D66 D(2,7,20,21) -112.0787 -DE/DX = 0.0 ! ! D67 D(8,7,20,21) 155.397 -DE/DX = 0.0 ! ! D68 D(9,7,20,21) 2.0407 -DE/DX = 0.0 ! ! D69 D(7,9,10,11) 131.3445 -DE/DX = 0.0 ! ! D70 D(11,9,10,3) -19.1577 -DE/DX = 0.0 ! ! D71 D(19,9,10,11) -83.5859 -DE/DX = 0.0 ! ! D72 D(3,9,19,21) 112.0859 -DE/DX = 0.0 ! ! D73 D(7,9,19,21) -2.102 -DE/DX = 0.0 ! ! D74 D(10,9,19,21) -155.2387 -DE/DX = 0.0 ! ! D75 D(3,13,16,2) -0.0828 -DE/DX = 0.0 ! ! D76 D(3,13,16,17) 123.4574 -DE/DX = 0.0 ! ! D77 D(3,13,16,18) -120.3419 -DE/DX = 0.0 ! ! D78 D(14,13,16,2) -123.6281 -DE/DX = 0.0 ! ! D79 D(14,13,16,17) -0.0879 -DE/DX = 0.0 ! ! D80 D(14,13,16,18) 116.1128 -DE/DX = 0.0 ! ! D81 D(15,13,16,2) 120.167 -DE/DX = 0.0 ! ! D82 D(15,13,16,17) -116.2927 -DE/DX = 0.0 ! ! D83 D(15,13,16,18) -0.0921 -DE/DX = 0.0 ! ! D84 D(9,19,21,20) 3.2884 -DE/DX = 0.0 ! ! D85 D(9,19,21,22) -113.822 -DE/DX = 0.0 ! ! D86 D(9,19,21,23) 119.5083 -DE/DX = 0.0 ! ! D87 D(7,20,21,19) -3.2655 -DE/DX = 0.0 ! ! D88 D(7,20,21,22) 113.8506 -DE/DX = 0.0 ! ! D89 D(7,20,21,23) -119.4886 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.028217 -0.695804 -0.696102 2 6 0 -1.096522 -1.353799 0.099255 3 6 0 -1.088690 1.355744 0.112003 4 6 0 -2.024552 0.710530 -0.689319 5 1 0 -2.628172 -1.235774 -1.421715 6 1 0 -2.621823 1.260730 -1.409368 7 6 0 0.622667 -0.696229 -1.004973 8 1 0 0.356020 -1.408182 -1.762663 9 6 0 0.624718 0.704591 -0.997108 10 1 0 0.362809 1.424930 -1.748718 11 1 0 -0.927450 2.429752 0.023829 12 1 0 -0.939707 -2.427387 -0.000252 13 6 0 -0.692699 0.763947 1.440743 14 1 0 0.300898 1.150171 1.744928 15 1 0 -1.407131 1.133438 2.205889 16 6 0 -0.696085 -0.777002 1.433076 17 1 0 0.296294 -1.170579 1.731868 18 1 0 -1.410930 -1.150949 2.195678 19 8 0 1.699297 1.162935 -0.203054 20 8 0 1.694927 -1.167071 -0.215730 21 6 0 2.364159 -0.006255 0.344798 22 1 0 2.227157 -0.011999 1.433766 23 1 0 3.404196 -0.006323 -0.007828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390541 0.000000 3 C 2.396788 2.709584 0.000000 4 C 1.406355 2.396777 1.390775 0.000000 5 H 1.085370 2.161766 3.382049 2.165377 0.000000 6 H 2.165443 3.382048 2.161965 1.085322 2.496542 7 C 2.668817 2.146468 2.896027 3.014362 3.321556 8 H 2.707327 2.362112 3.638797 3.362756 3.008549 9 C 3.014925 2.898559 2.142404 2.667096 3.811377 10 H 3.364895 3.642250 2.360916 2.707801 4.016496 11 H 3.391031 3.788078 1.089618 2.160541 4.291635 12 H 2.160426 1.089534 3.787727 3.390903 2.508269 13 C 2.912145 2.539195 1.507508 2.512738 3.992318 14 H 3.845911 3.306190 2.153987 3.395079 4.929484 15 H 3.486176 3.274253 2.129597 2.990366 4.501513 16 C 2.512880 1.507356 2.539286 2.912410 3.477537 17 H 3.394673 2.153819 3.305215 3.845393 4.301377 18 H 2.991754 2.129552 3.275523 3.487814 3.817644 19 O 4.194326 3.773850 2.812350 3.782615 5.095677 20 O 3.783471 2.815363 3.771012 4.193351 4.488686 21 C 4.566390 3.721892 3.719060 4.565519 5.436511 22 H 4.807508 3.824681 3.822645 4.806929 5.764166 23 H 5.519078 4.699322 4.696341 5.518117 6.316652 6 7 8 9 10 6 H 0.000000 7 C 3.810504 0.000000 8 H 4.014406 1.073346 0.000000 9 C 3.319530 1.400843 2.263202 0.000000 10 H 3.008346 2.262741 2.833154 1.073500 0.000000 11 H 2.508299 3.637726 4.423639 2.535294 2.411713 12 H 4.291541 2.539170 2.413251 3.640114 4.426514 13 C 3.477276 3.137488 4.009958 2.771683 3.423983 14 H 4.301640 3.327865 4.341820 2.796813 3.504981 15 H 3.815988 4.216325 5.031693 3.817264 4.342416 16 C 3.992531 2.773033 3.423165 3.137743 4.011680 17 H 4.928898 2.796753 3.503109 3.327376 4.342300 18 H 4.503201 3.819222 4.342435 4.216725 5.033842 19 O 4.487409 2.293185 3.293541 1.412559 2.060078 20 O 5.094440 1.412211 2.060050 2.293255 3.292880 21 C 5.435289 2.308840 3.231008 2.309041 3.230558 22 H 5.763320 2.998334 3.958236 2.998409 3.958379 23 H 6.315271 3.034333 3.786295 3.034728 3.785396 11 12 13 14 15 11 H 0.000000 12 H 4.857214 0.000000 13 C 2.199468 3.510284 0.000000 14 H 2.471508 4.169374 1.108572 0.000000 15 H 2.583005 4.214857 1.110128 1.769217 0.000000 16 C 3.510382 2.199443 1.540972 2.192082 2.180047 17 H 4.168613 2.471337 2.192088 2.320791 2.904280 18 H 4.215698 2.583303 2.180048 2.903220 2.284413 19 O 2.925081 4.460480 2.929659 2.397982 3.931128 20 O 4.457733 2.928502 3.489053 3.340226 4.558436 21 C 4.107535 4.110532 3.337468 2.748588 4.357200 22 H 4.231030 4.233147 3.021208 2.271108 3.887962 23 H 4.969771 4.973038 4.413188 3.747011 5.417423 16 17 18 19 20 16 C 0.000000 17 H 1.108601 0.000000 18 H 1.110136 1.769214 0.000000 19 O 3.489718 3.340303 4.558671 0.000000 20 O 2.930470 2.397775 3.932111 2.330044 0.000000 21 C 3.338188 2.748760 4.357451 1.452304 1.452431 22 H 3.021684 2.271432 3.887595 2.082854 2.082858 23 H 4.413894 3.747145 5.417661 2.076525 2.076575 21 22 23 21 C 0.000000 22 H 1.097567 0.000000 23 H 1.098190 1.861088 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 -2.024320 -0.701006 -0.703361 2 6 0 -1.096112 -1.354817 0.099488 3 6 0 -1.092065 1.354762 0.102438 4 6 0 -2.022620 0.705347 -0.701666 5 1 0 -2.619534 -1.244436 -1.430294 6 1 0 -2.616675 1.252103 -1.426980 7 6 0 0.628221 -0.698864 -0.997658 8 1 0 0.366722 -1.413928 -1.754210 9 6 0 0.628308 0.701977 -0.994869 10 1 0 0.369550 1.419222 -1.750519 11 1 0 -0.931814 2.428667 0.011250 12 1 0 -0.937281 -2.428540 0.004745 13 6 0 -0.702577 0.768337 1.435474 14 1 0 0.288802 1.157043 1.743710 15 1 0 -1.421712 1.139605 2.195336 16 6 0 -0.703808 -0.772633 1.433386 17 1 0 0.287451 -1.163743 1.739054 18 1 0 -1.422323 -1.144807 2.193402 19 8 0 1.697875 1.164690 -0.196592 20 8 0 1.696768 -1.165350 -0.200829 21 6 0 2.361316 -0.001580 0.359147 22 1 0 2.218334 -0.003568 1.447360 23 1 0 3.403276 -0.001480 0.012244 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000471 1.0978104 1.0231942 ********************************************************************** 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 -- -1.16990 -1.08389 -1.06195 -0.97186 -0.94749 Alpha occ. eigenvalues -- -0.94382 -0.87094 -0.80575 -0.78358 -0.76468 Alpha occ. eigenvalues -- -0.65775 -0.64637 -0.62452 -0.59963 -0.57201 Alpha occ. eigenvalues -- -0.57092 -0.55800 -0.52432 -0.50340 -0.50087 Alpha occ. eigenvalues -- -0.49231 -0.48980 -0.47425 -0.46325 -0.43306 Alpha occ. eigenvalues -- -0.42411 -0.42274 -0.39271 -0.30821 -0.30189 Alpha virt. eigenvalues -- 0.01158 0.01460 0.05898 0.07900 0.08624 Alpha virt. eigenvalues -- 0.10959 0.15053 0.15320 0.15900 0.16613 Alpha virt. eigenvalues -- 0.17784 0.17930 0.18452 0.18523 0.19413 Alpha virt. eigenvalues -- 0.20263 0.20760 0.20874 0.21392 0.21796 Alpha virt. eigenvalues -- 0.22341 0.23072 0.23448 0.23711 0.23925 Alpha virt. eigenvalues -- 0.23990 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16990 -1.08389 -1.06195 -0.97186 -0.94749 1 1 C 1S 0.05036 0.35473 -0.01556 0.14037 0.38765 2 1PX 0.02395 0.08932 -0.00900 0.01424 -0.01062 3 1PY 0.00882 0.06352 0.01123 0.03228 0.09294 4 1PZ 0.01354 0.07429 -0.00409 -0.03802 -0.02217 5 2 C 1S 0.07560 0.34930 -0.04599 -0.01513 0.04940 6 1PX 0.01823 -0.03873 -0.01503 -0.02029 -0.12776 7 1PY 0.02590 0.10889 0.00234 -0.00146 0.03225 8 1PZ 0.00115 0.00663 0.00275 -0.13289 -0.13720 9 3 C 1S 0.07579 0.34959 0.04518 -0.01315 0.03808 10 1PX 0.01828 -0.03902 0.01531 -0.02012 -0.12704 11 1PY -0.02595 -0.10875 0.00266 0.00190 -0.03202 12 1PZ 0.00107 0.00638 -0.00277 -0.13301 -0.13709 13 4 C 1S 0.05038 0.35477 0.01448 0.14126 0.38163 14 1PX 0.02397 0.08925 0.00883 0.01455 -0.01282 15 1PY -0.00889 -0.06388 0.01142 -0.03158 -0.09713 16 1PZ 0.01352 0.07414 0.00392 -0.03786 -0.02398 17 5 H 1S 0.01265 0.10625 -0.00650 0.06551 0.16591 18 6 H 1S 0.01265 0.10627 0.00617 0.06590 0.16315 19 7 C 1S 0.29192 0.07872 -0.15741 0.36384 -0.21954 20 1PX 0.13058 -0.09787 -0.11536 -0.00266 -0.01766 21 1PY 0.06977 0.01790 0.11135 0.07849 -0.04240 22 1PZ 0.10503 -0.00705 -0.08448 -0.04893 0.00410 23 8 H 1S 0.07242 0.05036 -0.06547 0.16166 -0.08250 24 9 C 1S 0.29172 0.07943 0.15752 0.36417 -0.22149 25 1PX 0.13036 -0.09768 0.11574 -0.00277 -0.01652 26 1PY -0.07036 -0.01736 0.11074 -0.07809 0.04099 27 1PZ 0.10455 -0.00677 0.08486 -0.04930 0.00424 28 10 H 1S 0.07242 0.05058 0.06542 0.16198 -0.08424 29 11 H 1S 0.02724 0.11195 0.02562 0.00058 -0.00328 30 12 H 1S 0.02715 0.11179 -0.02581 -0.00036 0.00214 31 13 C 1S 0.08111 0.32376 0.02461 -0.30740 -0.28652 32 1PX 0.01142 -0.03524 0.00491 -0.00650 -0.03055 33 1PY -0.01304 -0.04980 0.01511 0.05657 0.04854 34 1PZ -0.02370 -0.07944 -0.01037 -0.03822 -0.03960 35 14 H 1S 0.04718 0.11259 0.02039 -0.14356 -0.13558 36 15 H 1S 0.02516 0.12587 0.00881 -0.14045 -0.12543 37 16 C 1S 0.08105 0.32362 -0.02541 -0.30829 -0.28093 38 1PX 0.01142 -0.03521 -0.00473 -0.00650 -0.03131 39 1PY 0.01312 0.05016 0.01493 -0.05592 -0.05171 40 1PZ -0.02362 -0.07922 0.01058 -0.03801 -0.04170 41 17 H 1S 0.04718 0.11253 -0.02063 -0.14393 -0.13304 42 18 H 1S 0.02514 0.12578 -0.00914 -0.14088 -0.12285 43 19 O 1S 0.47094 -0.14606 0.62461 -0.04717 0.05309 44 1PX -0.05746 -0.03538 -0.05462 -0.16523 0.14928 45 1PY -0.21066 0.05198 -0.08875 0.04819 -0.05425 46 1PZ -0.03252 -0.00505 -0.03471 -0.15663 0.10306 47 20 O 1S 0.47166 -0.14775 -0.62387 -0.04703 0.05091 48 1PX -0.05737 -0.03517 0.05473 -0.16512 0.14800 49 1PY 0.21094 -0.05215 -0.08840 -0.04740 0.05319 50 1PZ -0.03190 -0.00509 0.03457 -0.15677 0.10272 51 21 C 1S 0.33186 -0.11908 0.00057 -0.34964 0.29609 52 1PX -0.15155 0.02325 -0.00003 -0.02437 0.03452 53 1PY 0.00018 0.00022 0.25060 0.00002 0.00078 54 1PZ -0.11792 0.04122 0.00032 -0.04427 0.00185 55 22 H 1S 0.10829 -0.02762 0.00019 -0.18250 0.11998 56 23 H 1S 0.10120 -0.04737 0.00020 -0.15744 0.14575 6 7 8 9 10 O O O O O Eigenvalues -- -0.94382 -0.87094 -0.80575 -0.78358 -0.76468 1 1 C 1S -0.23339 -0.07756 0.01006 -0.29705 -0.19359 2 1PX -0.07870 0.02540 0.00843 -0.01653 0.17484 3 1PY 0.17068 -0.01747 -0.00514 0.19956 -0.22374 4 1PZ -0.06394 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0.33197 -0.35306 -0.14243 -0.27740 18 6 H 1S 0.06371 0.32814 0.35550 0.14218 0.27235 19 7 C 1S -0.00274 -0.01426 -0.00698 0.00471 -0.00415 20 1PX 0.00096 0.00278 0.01420 0.01209 -0.00109 21 1PY 0.00059 0.01254 0.02190 0.00371 -0.01149 22 1PZ -0.00166 0.00160 0.00441 0.00306 -0.00911 23 8 H 1S -0.00208 0.01966 0.02905 0.00352 -0.00976 24 9 C 1S 0.00310 -0.01430 0.00683 -0.00477 0.00395 25 1PX -0.00105 0.00297 -0.01418 -0.01216 0.00089 26 1PY 0.00094 -0.01290 0.02182 0.00368 -0.01168 27 1PZ 0.00146 0.00169 -0.00436 -0.00306 0.00896 28 10 H 1S 0.00147 0.02007 -0.02888 -0.00344 0.00992 29 11 H 1S -0.10196 -0.30250 0.29101 0.01137 -0.25870 30 12 H 1S 0.10397 -0.29932 -0.29413 -0.01191 0.25966 31 13 C 1S -0.07018 -0.17833 0.07826 -0.34780 0.19943 32 1PX 0.43314 -0.02824 0.04992 -0.12581 -0.04837 33 1PY -0.01658 -0.11713 0.09582 -0.06377 -0.05591 34 1PZ -0.14244 -0.10098 -0.01112 -0.21364 0.00498 35 14 H 1S -0.28219 0.19452 -0.11762 0.38074 -0.07511 36 15 H 1S 0.40647 0.17563 -0.04136 0.27922 -0.13621 37 16 C 1S 0.06997 -0.17825 -0.08119 0.34592 -0.20616 38 1PX -0.43268 -0.02865 -0.05034 0.12552 0.04699 39 1PY -0.01631 0.11656 0.09774 -0.06343 -0.05204 40 1PZ 0.14262 -0.10116 0.01021 0.21273 -0.00700 41 17 H 1S 0.28216 0.19463 0.12070 -0.37876 0.08147 42 18 H 1S -0.40591 0.17537 0.04388 -0.27784 0.14123 43 19 O 1S 0.00009 0.00124 0.00094 0.00096 -0.00027 44 1PX -0.00267 -0.00204 0.00144 0.00702 -0.00111 45 1PY 0.00376 0.00073 -0.00271 -0.00712 0.00343 46 1PZ 0.00372 -0.00977 0.00158 -0.01186 0.00188 47 20 O 1S -0.00009 0.00126 -0.00093 -0.00094 0.00033 48 1PX 0.00275 -0.00200 -0.00144 -0.00701 0.00116 49 1PY 0.00383 -0.00061 -0.00268 -0.00712 0.00357 50 1PZ -0.00366 -0.00979 -0.00173 0.01173 -0.00221 51 21 C 1S -0.00003 0.02495 0.00016 0.00011 0.00029 52 1PX 0.00004 0.00725 0.00006 0.00003 0.00014 53 1PY 0.00717 -0.00001 -0.00113 -0.01216 0.00394 54 1PZ 0.00003 0.02459 0.00019 0.00012 0.00040 55 22 H 1S 0.00001 -0.05199 -0.00038 -0.00027 -0.00076 56 23 H 1S -0.00001 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0.01444 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10311 2 1PX -0.04836 1.02329 3 1PY -0.03864 0.02673 1.00395 4 1PZ -0.03304 -0.00940 0.01636 1.07056 5 2 C 1S 0.29519 0.37149 -0.22078 0.25787 1.12204 6 1PX -0.34364 0.13192 0.30492 -0.62436 0.02735 7 1PY 0.23468 0.33957 -0.04144 0.10278 -0.05340 8 1PZ -0.26462 -0.51584 0.16756 0.09032 -0.00854 9 3 C 1S 0.00142 -0.00024 -0.00288 -0.00485 -0.03743 10 1PX 0.00387 -0.00788 0.02124 0.03303 -0.03719 11 1PY 0.00607 -0.01198 0.00811 -0.01240 0.03307 12 1PZ -0.00255 0.01443 0.00674 -0.01363 0.01582 13 4 C 1S 0.28541 -0.02195 0.48680 0.02390 0.00142 14 1PX -0.02306 0.37319 -0.02536 -0.25362 -0.00026 15 1PY -0.48680 0.02348 -0.64927 -0.00816 0.00291 16 1PZ 0.02264 -0.25375 0.00639 0.33121 -0.00484 17 5 H 1S 0.57340 -0.42962 -0.39852 -0.53978 -0.02060 18 6 H 1S -0.01553 0.00487 -0.01928 -0.00409 0.03789 19 7 C 1S -0.00876 -0.01209 0.00135 0.00836 0.02801 20 1PX -0.00208 -0.01341 0.00047 0.01367 -0.10274 21 1PY 0.00666 0.02093 0.00159 -0.01286 -0.02268 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0.05337 0.01416 12 1PZ 0.12332 0.04540 -0.12706 -0.00837 0.00968 13 4 C 1S 0.00389 -0.00607 -0.00258 0.29504 -0.34442 14 1PX -0.00799 0.01197 0.01454 0.37240 0.12926 15 1PY -0.02126 0.00814 -0.00676 0.21906 -0.30390 16 1PZ 0.03317 0.01241 -0.01374 0.25787 -0.62518 17 5 H 1S 0.00936 -0.01516 0.01074 0.03785 -0.06159 18 6 H 1S -0.06147 0.02123 -0.02203 -0.02059 0.00939 19 7 C 1S 0.12729 0.05777 -0.07210 -0.00495 -0.00391 20 1PX -0.30552 -0.13200 0.20584 0.01447 -0.00523 21 1PY -0.08403 -0.01975 0.04760 0.00185 -0.01621 22 1PZ 0.28083 0.09978 -0.15703 -0.01658 -0.01288 23 8 H 1S -0.00773 -0.00830 -0.00339 0.01300 0.04372 24 9 C 1S -0.00380 -0.00748 0.00186 0.02851 0.12832 25 1PX -0.00517 -0.00715 0.00486 -0.10355 -0.30570 26 1PY 0.01621 0.01065 -0.01217 0.02274 0.08378 27 1PZ -0.01290 -0.00110 0.00681 0.09756 0.28103 28 10 H 1S 0.04399 0.01869 -0.02672 -0.00262 -0.00786 29 11 H 1S 0.01382 0.01229 -0.00623 0.56739 0.11312 30 12 H 1S 0.11197 -0.79213 -0.07063 0.01632 0.01368 31 13 C 1S 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0.00000 1.48811 49 1PY 0.00000 0.00000 0.00000 1.39692 50 1PZ 0.00000 0.00000 0.00000 0.00000 1.68358 51 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 21 C 1S 1.12623 52 1PX 0.00000 0.96801 53 1PY 0.00000 0.00000 0.68993 54 1PZ 0.00000 0.00000 0.00000 1.00714 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.87621 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 56 23 H 1S 0.87185 Gross orbital populations: 1 1 1 C 1S 1.10311 2 1PX 1.02329 3 1PY 1.00395 4 1PZ 1.07056 5 2 C 1S 1.12204 6 1PX 0.94944 7 1PY 1.04521 8 1PZ 0.96457 9 3 C 1S 1.12205 10 1PX 0.94893 11 1PY 1.04514 12 1PZ 0.96423 13 4 C 1S 1.10315 14 1PX 1.02346 15 1PY 1.00425 16 1PZ 1.07095 17 5 H 1S 0.85790 18 6 H 1S 0.85783 19 7 C 1S 1.13189 20 1PX 0.90488 21 1PY 0.97676 22 1PZ 0.97965 23 8 H 1S 0.82320 24 9 C 1S 1.13194 25 1PX 0.90464 26 1PY 0.97713 27 1PZ 0.97928 28 10 H 1S 0.82332 29 11 H 1S 0.87019 30 12 H 1S 0.87016 31 13 C 1S 1.08580 32 1PX 1.14053 33 1PY 0.99966 34 1PZ 1.03234 35 14 H 1S 0.85746 36 15 H 1S 0.86220 37 16 C 1S 1.08575 38 1PX 1.14038 39 1PY 0.99979 40 1PZ 1.03224 41 17 H 1S 0.85746 42 18 H 1S 0.86221 43 19 O 1S 1.85709 44 1PX 1.48811 45 1PY 1.39645 46 1PZ 1.68440 47 20 O 1S 1.85704 48 1PX 1.48811 49 1PY 1.39692 50 1PZ 1.68358 51 21 C 1S 1.12623 52 1PX 0.96801 53 1PY 0.68993 54 1PZ 1.00714 55 22 H 1S 0.87621 56 23 H 1S 0.87185 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.200919 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.081253 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.080351 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.201813 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.857899 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857835 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 7 8 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0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.258336 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.857457 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.862197 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.258163 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.857458 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862210 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.426052 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.425639 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.791312 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.876215 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.871851 Mulliken charges: 1 1 C -0.200919 2 C -0.081253 3 C -0.080351 4 C -0.201813 5 H 0.142101 6 H 0.142165 7 C 0.006818 8 H 0.176802 9 C 0.007008 10 H 0.176683 11 H 0.129806 12 H 0.129843 13 C -0.258336 14 H 0.142543 15 H 0.137803 16 C -0.258163 17 H 0.142542 18 H 0.137790 19 O -0.426052 20 O -0.425639 21 C 0.208688 22 H 0.123785 23 H 0.128149 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.058818 2 C 0.048590 3 C 0.049455 4 C -0.059648 7 C 0.183620 9 C 0.183690 13 C 0.022011 16 C 0.022169 19 O -0.426052 20 O -0.425639 21 C 0.460622 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0679 Y= -0.0020 Z= 0.2344 Tot= 0.2441 N-N= 3.833655391120D+02 E-N=-6.904648883441D+02 KE=-3.754909866456D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.169898 -1.024697 2 O -1.083894 -1.115496 3 O -1.061950 -0.869017 4 O -0.971862 -0.974416 5 O -0.947493 -0.964128 6 O -0.943819 -0.982705 7 O -0.870944 -0.804200 8 O -0.805745 -0.745584 9 O -0.783578 -0.807163 10 O -0.764680 -0.793702 11 O -0.657745 -0.622437 12 O -0.646371 -0.619389 13 O -0.624516 -0.617267 14 O -0.599633 -0.643700 15 O -0.572008 -0.472069 16 O -0.570923 -0.540378 17 O -0.558004 -0.580340 18 O -0.524318 -0.499592 19 O -0.503395 -0.527376 20 O -0.500868 -0.465172 21 O -0.492313 -0.516472 22 O -0.489799 -0.350433 23 O -0.474252 -0.404818 24 O -0.463252 -0.468020 25 O -0.433056 -0.424592 26 O -0.424107 -0.433315 27 O -0.422741 -0.444411 28 O -0.392713 -0.386257 29 O -0.308207 -0.376230 30 O -0.301893 -0.301175 31 V 0.011584 -0.282866 32 V 0.014598 -0.299663 33 V 0.058982 -0.187661 34 V 0.079003 -0.152301 35 V 0.086245 -0.259062 36 V 0.109593 -0.133741 37 V 0.150530 -0.219134 38 V 0.153201 -0.229130 39 V 0.158997 -0.146457 40 V 0.166129 -0.166956 41 V 0.177837 -0.273431 42 V 0.179295 -0.222143 43 V 0.184516 -0.186230 44 V 0.185230 -0.246042 45 V 0.194132 -0.229551 46 V 0.202627 -0.265669 47 V 0.207599 -0.260449 48 V 0.208743 -0.242835 49 V 0.213922 -0.269464 50 V 0.217962 -0.266525 51 V 0.223408 -0.252213 52 V 0.230723 -0.264171 53 V 0.234484 -0.249923 54 V 0.237109 -0.260397 55 V 0.239252 -0.215207 56 V 0.239902 -0.249481 Total kinetic energy from orbitals=-3.754909866456D+01 1|1| IMPERIAL COLLEGE-CHWS-290|FTS|RPM6|ZDO|C9H12O2|EM2815|12-Mar-2018 |0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid =ultrafine pop=full gfprint||Title Card Required||0,1|C,-2.0282168826, -0.695804048,-0.6961021606|C,-1.0965219266,-1.3537990045,0.0992545241| C,-1.0886902675,1.355743625,0.1120034107|C,-2.0245521917,0.7105297194, -0.6893190117|H,-2.6281715581,-1.235773672,-1.4217154352|H,-2.62182296 88,1.2607302129,-1.4093679098|C,0.6226666653,-0.696229045,-1.004973320 6|H,0.3560201613,-1.4081817005,-1.7626630065|C,0.6247178025,0.70459082 13,-0.9971075622|H,0.3628087539,1.4249295982,-1.7487184738|H,-0.927449 5615,2.4297521863,0.0238285044|H,-0.9397073613,-2.4273869819,-0.000252 3204|C,-0.6926989302,0.763947009,1.4407429759|H,0.3008981524,1.1501709 997,1.7449281425|H,-1.4071308657,1.1334376212,2.2058891126|C,-0.696085 3878,-0.7770020588,1.4330757463|H,0.2962941693,-1.1705787028,1.7318683 264|H,-1.4109296882,-1.1509492667,2.1956781594|O,1.6992972939,1.162934 6045,-0.2030535869|O,1.6949268592,-1.1670711294,-0.2157299355|C,2.3641 594536,-0.006255155,0.3447975843|H,2.2271568909,-0.0119989245,1.433765 6408|H,3.4041963876,-0.0063227086,-0.0078284043||Version=EM64W-G09RevD .01|State=1-A|HF=-0.0054329|RMSD=5.594e-009|RMSF=1.120e-005|Dipole=0.0 272113,-0.0011406,0.0920793|PG=C01 [X(C9H12O2)]||@ A DANDELION FROM A LOVER MEANS MORE THAN AN ORCHID FROM A FRIEND. Job cpu time: 0 days 0 hours 0 minutes 13.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 12 13:23:43 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\Exo\E2 Exo TS PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.0282168826,-0.695804048,-0.6961021606 C,0,-1.0965219266,-1.3537990045,0.0992545241 C,0,-1.0886902675,1.355743625,0.1120034107 C,0,-2.0245521917,0.7105297194,-0.6893190117 H,0,-2.6281715581,-1.235773672,-1.4217154352 H,0,-2.6218229688,1.2607302129,-1.4093679098 C,0,0.6226666653,-0.696229045,-1.0049733206 H,0,0.3560201613,-1.4081817005,-1.7626630065 C,0,0.6247178025,0.7045908213,-0.9971075622 H,0,0.3628087539,1.4249295982,-1.7487184738 H,0,-0.9274495615,2.4297521863,0.0238285044 H,0,-0.9397073613,-2.4273869819,-0.0002523204 C,0,-0.6926989302,0.763947009,1.4407429759 H,0,0.3008981524,1.1501709997,1.7449281425 H,0,-1.4071308657,1.1334376212,2.2058891126 C,0,-0.6960853878,-0.7770020588,1.4330757463 H,0,0.2962941693,-1.1705787028,1.7318683264 H,0,-1.4109296882,-1.1509492667,2.1956781594 O,0,1.6992972939,1.1629346045,-0.2030535869 O,0,1.6949268592,-1.1670711294,-0.2157299355 C,0,2.3641594536,-0.006255155,0.3447975843 H,0,2.2271568909,-0.0119989245,1.4337656408 H,0,3.4041963876,-0.0063227086,-0.0078284043 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3905 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4064 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0854 calculate D2E/DX2 analytically ! ! R4 R(2,7) 2.1465 calculate D2E/DX2 analytically ! ! R5 R(2,8) 2.3621 calculate D2E/DX2 analytically ! ! R6 R(2,12) 1.0895 calculate D2E/DX2 analytically ! ! R7 R(2,16) 1.5074 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.3908 calculate D2E/DX2 analytically ! ! R9 R(3,9) 2.1424 calculate D2E/DX2 analytically ! ! R10 R(3,10) 2.3609 calculate D2E/DX2 analytically ! ! R11 R(3,11) 1.0896 calculate D2E/DX2 analytically ! ! R12 R(3,13) 1.5075 calculate D2E/DX2 analytically ! ! R13 R(4,6) 1.0853 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.0733 calculate D2E/DX2 analytically ! ! R15 R(7,9) 1.4008 calculate D2E/DX2 analytically ! ! R16 R(7,20) 1.4122 calculate D2E/DX2 analytically ! ! R17 R(9,10) 1.0735 calculate D2E/DX2 analytically ! ! R18 R(9,19) 1.4126 calculate D2E/DX2 analytically ! ! R19 R(10,11) 2.4117 calculate D2E/DX2 analytically ! ! R20 R(13,14) 1.1086 calculate D2E/DX2 analytically ! ! R21 R(13,15) 1.1101 calculate D2E/DX2 analytically ! ! R22 R(13,16) 1.541 calculate D2E/DX2 analytically ! ! R23 R(16,17) 1.1086 calculate D2E/DX2 analytically ! ! R24 R(16,18) 1.1101 calculate D2E/DX2 analytically ! ! R25 R(19,21) 1.4523 calculate D2E/DX2 analytically ! ! R26 R(20,21) 1.4524 calculate D2E/DX2 analytically ! ! R27 R(21,22) 1.0976 calculate D2E/DX2 analytically ! ! R28 R(21,23) 1.0982 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 117.9487 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 121.1541 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 120.1427 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 95.5916 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 88.3988 calculate D2E/DX2 analytically ! ! A6 A(1,2,12) 120.6948 calculate D2E/DX2 analytically ! ! A7 A(1,2,16) 120.2022 calculate D2E/DX2 analytically ! ! A8 A(7,2,12) 98.025 calculate D2E/DX2 analytically ! ! A9 A(7,2,16) 97.1932 calculate D2E/DX2 analytically ! ! A10 A(8,2,12) 79.4448 calculate D2E/DX2 analytically ! ! A11 A(8,2,16) 122.8844 calculate D2E/DX2 analytically ! ! A12 A(12,2,16) 114.8115 calculate D2E/DX2 analytically ! ! A13 A(4,3,9) 95.6747 calculate D2E/DX2 analytically ! ! A14 A(4,3,10) 88.4643 calculate D2E/DX2 analytically ! ! A15 A(4,3,11) 120.6791 calculate D2E/DX2 analytically ! ! A16 A(4,3,13) 120.1643 calculate D2E/DX2 analytically ! ! A17 A(9,3,11) 98.0097 calculate D2E/DX2 analytically ! ! A18 A(9,3,13) 97.291 calculate D2E/DX2 analytically ! ! A19 A(10,3,13) 123.0029 calculate D2E/DX2 analytically ! ! A20 A(11,3,13) 114.7966 calculate D2E/DX2 analytically ! ! A21 A(1,4,3) 117.9337 calculate D2E/DX2 analytically ! ! A22 A(1,4,6) 120.1526 calculate D2E/DX2 analytically ! ! A23 A(3,4,6) 121.1568 calculate D2E/DX2 analytically ! ! A24 A(2,7,9) 107.7358 calculate D2E/DX2 analytically ! ! A25 A(2,7,20) 102.6204 calculate D2E/DX2 analytically ! ! A26 A(8,7,9) 131.8835 calculate D2E/DX2 analytically ! ! A27 A(8,7,20) 111.2224 calculate D2E/DX2 analytically ! ! A28 A(9,7,20) 109.2173 calculate D2E/DX2 analytically ! ! A29 A(3,9,7) 107.7983 calculate D2E/DX2 analytically ! ! A30 A(3,9,19) 102.6366 calculate D2E/DX2 analytically ! ! A31 A(7,9,10) 131.8143 calculate D2E/DX2 analytically ! ! A32 A(7,9,19) 109.1925 calculate D2E/DX2 analytically ! ! A33 A(10,9,19) 111.1894 calculate D2E/DX2 analytically ! ! A34 A(9,10,11) 84.0022 calculate D2E/DX2 analytically ! ! A35 A(3,13,14) 109.9086 calculate D2E/DX2 analytically ! ! A36 A(3,13,15) 107.9266 calculate D2E/DX2 analytically ! ! A37 A(3,13,16) 112.8051 calculate D2E/DX2 analytically ! ! A38 A(14,13,15) 105.7672 calculate D2E/DX2 analytically ! ! A39 A(14,13,16) 110.593 calculate D2E/DX2 analytically ! ! A40 A(15,13,16) 109.5632 calculate D2E/DX2 analytically ! ! A41 A(2,16,13) 112.8075 calculate D2E/DX2 analytically ! ! A42 A(2,16,17) 109.9041 calculate D2E/DX2 analytically ! ! A43 A(2,16,18) 107.9328 calculate D2E/DX2 analytically ! ! A44 A(13,16,17) 110.5918 calculate D2E/DX2 analytically ! ! A45 A(13,16,18) 109.5628 calculate D2E/DX2 analytically ! ! A46 A(17,16,18) 105.7645 calculate D2E/DX2 analytically ! ! A47 A(9,19,21) 107.4032 calculate D2E/DX2 analytically ! ! A48 A(7,20,21) 107.4014 calculate D2E/DX2 analytically ! ! A49 A(19,21,20) 106.6725 calculate D2E/DX2 analytically ! ! A50 A(19,21,22) 108.7441 calculate D2E/DX2 analytically ! ! A51 A(19,21,23) 108.2086 calculate D2E/DX2 analytically ! ! A52 A(20,21,22) 108.7357 calculate D2E/DX2 analytically ! ! A53 A(20,21,23) 108.2039 calculate D2E/DX2 analytically ! ! A54 A(22,21,23) 115.8996 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -66.4252 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,8) -92.4871 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,12) -169.2074 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,16) 35.2615 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,7) 103.6371 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,8) 77.5752 calculate D2E/DX2 analytically ! ! D7 D(5,1,2,12) 0.8549 calculate D2E/DX2 analytically ! ! D8 D(5,1,2,16) -154.6762 calculate D2E/DX2 analytically ! ! D9 D(2,1,4,3) 0.0347 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,6) 170.186 calculate D2E/DX2 analytically ! ! D11 D(5,1,4,3) -170.132 calculate D2E/DX2 analytically ! ! D12 D(5,1,4,6) 0.0193 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,9) 58.2602 calculate D2E/DX2 analytically ! ! D14 D(1,2,7,20) 173.4579 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) -179.6139 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,20) -64.4162 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,9) -63.1944 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,20) 52.0033 calculate D2E/DX2 analytically ! ! D19 D(1,2,16,13) -33.5616 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,17) -157.4817 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,18) 87.6285 calculate D2E/DX2 analytically ! ! D22 D(7,2,16,13) 67.2219 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,17) -56.6983 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,18) -171.5881 calculate D2E/DX2 analytically ! ! D25 D(8,2,16,13) 76.1832 calculate D2E/DX2 analytically ! ! D26 D(8,2,16,17) -47.737 calculate D2E/DX2 analytically ! ! D27 D(8,2,16,18) -162.6268 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,13) 169.5417 calculate D2E/DX2 analytically ! ! D29 D(12,2,16,17) 45.6216 calculate D2E/DX2 analytically ! ! D30 D(12,2,16,18) -69.2682 calculate D2E/DX2 analytically ! ! D31 D(9,3,4,1) 66.4929 calculate D2E/DX2 analytically ! ! D32 D(9,3,4,6) -103.5545 calculate D2E/DX2 analytically ! ! D33 D(10,3,4,1) 92.5737 calculate D2E/DX2 analytically ! ! D34 D(10,3,4,6) -77.4736 calculate D2E/DX2 analytically ! ! D35 D(11,3,4,1) 169.3056 calculate D2E/DX2 analytically ! ! D36 D(11,3,4,6) -0.7418 calculate D2E/DX2 analytically ! ! D37 D(13,3,4,1) -35.3517 calculate D2E/DX2 analytically ! ! D38 D(13,3,4,6) 154.6009 calculate D2E/DX2 analytically ! ! D39 D(4,3,9,7) -58.2651 calculate D2E/DX2 analytically ! ! D40 D(4,3,9,19) -173.4672 calculate D2E/DX2 analytically ! ! D41 D(11,3,9,7) 179.6094 calculate D2E/DX2 analytically ! ! D42 D(11,3,9,19) 64.4073 calculate D2E/DX2 analytically ! ! D43 D(13,3,9,7) 63.1871 calculate D2E/DX2 analytically ! ! D44 D(13,3,9,19) -52.0151 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,14) 157.6293 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,15) -87.4787 calculate D2E/DX2 analytically ! ! D47 D(4,3,13,16) 33.7059 calculate D2E/DX2 analytically ! ! D48 D(9,3,13,14) 56.6965 calculate D2E/DX2 analytically ! ! D49 D(9,3,13,15) 171.5885 calculate D2E/DX2 analytically ! ! D50 D(9,3,13,16) -67.2269 calculate D2E/DX2 analytically ! ! D51 D(10,3,13,14) 47.7216 calculate D2E/DX2 analytically ! ! D52 D(10,3,13,15) 162.6136 calculate D2E/DX2 analytically ! ! D53 D(10,3,13,16) -76.2018 calculate D2E/DX2 analytically ! ! D54 D(11,3,13,14) -45.6517 calculate D2E/DX2 analytically ! ! D55 D(11,3,13,15) 69.2403 calculate D2E/DX2 analytically ! ! D56 D(11,3,13,16) -169.5751 calculate D2E/DX2 analytically ! ! D57 D(2,7,9,3) 0.0006 calculate D2E/DX2 analytically ! ! D58 D(2,7,9,10) -103.6262 calculate D2E/DX2 analytically ! ! D59 D(2,7,9,19) 110.7961 calculate D2E/DX2 analytically ! ! D60 D(8,7,9,3) 103.4017 calculate D2E/DX2 analytically ! ! D61 D(8,7,9,10) -0.2251 calculate D2E/DX2 analytically ! ! D62 D(8,7,9,19) -145.8028 calculate D2E/DX2 analytically ! ! D63 D(20,7,9,3) -110.757 calculate D2E/DX2 analytically ! ! D64 D(20,7,9,10) 145.6163 calculate D2E/DX2 analytically ! ! D65 D(20,7,9,19) 0.0385 calculate D2E/DX2 analytically ! ! D66 D(2,7,20,21) -112.0787 calculate D2E/DX2 analytically ! ! D67 D(8,7,20,21) 155.397 calculate D2E/DX2 analytically ! ! D68 D(9,7,20,21) 2.0407 calculate D2E/DX2 analytically ! ! D69 D(7,9,10,11) 131.3445 calculate D2E/DX2 analytically ! ! D70 D(11,9,10,3) -19.1577 calculate D2E/DX2 analytically ! ! D71 D(19,9,10,11) -83.5859 calculate D2E/DX2 analytically ! ! D72 D(3,9,19,21) 112.0859 calculate D2E/DX2 analytically ! ! D73 D(7,9,19,21) -2.102 calculate D2E/DX2 analytically ! ! D74 D(10,9,19,21) -155.2387 calculate D2E/DX2 analytically ! ! D75 D(3,13,16,2) -0.0828 calculate D2E/DX2 analytically ! ! D76 D(3,13,16,17) 123.4574 calculate D2E/DX2 analytically ! ! D77 D(3,13,16,18) -120.3419 calculate D2E/DX2 analytically ! ! D78 D(14,13,16,2) -123.6281 calculate D2E/DX2 analytically ! ! D79 D(14,13,16,17) -0.0879 calculate D2E/DX2 analytically ! ! D80 D(14,13,16,18) 116.1128 calculate D2E/DX2 analytically ! ! D81 D(15,13,16,2) 120.167 calculate D2E/DX2 analytically ! ! D82 D(15,13,16,17) -116.2927 calculate D2E/DX2 analytically ! ! D83 D(15,13,16,18) -0.0921 calculate D2E/DX2 analytically ! ! D84 D(9,19,21,20) 3.2884 calculate D2E/DX2 analytically ! ! D85 D(9,19,21,22) -113.822 calculate D2E/DX2 analytically ! ! D86 D(9,19,21,23) 119.5083 calculate D2E/DX2 analytically ! ! D87 D(7,20,21,19) -3.2655 calculate D2E/DX2 analytically ! ! D88 D(7,20,21,22) 113.8506 calculate D2E/DX2 analytically ! ! D89 D(7,20,21,23) -119.4886 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 -2.028217 -0.695804 -0.696102 2 6 0 -1.096522 -1.353799 0.099255 3 6 0 -1.088690 1.355744 0.112003 4 6 0 -2.024552 0.710530 -0.689319 5 1 0 -2.628172 -1.235774 -1.421715 6 1 0 -2.621823 1.260730 -1.409368 7 6 0 0.622667 -0.696229 -1.004973 8 1 0 0.356020 -1.408182 -1.762663 9 6 0 0.624718 0.704591 -0.997108 10 1 0 0.362809 1.424930 -1.748718 11 1 0 -0.927450 2.429752 0.023829 12 1 0 -0.939707 -2.427387 -0.000252 13 6 0 -0.692699 0.763947 1.440743 14 1 0 0.300898 1.150171 1.744928 15 1 0 -1.407131 1.133438 2.205889 16 6 0 -0.696085 -0.777002 1.433076 17 1 0 0.296294 -1.170579 1.731868 18 1 0 -1.410930 -1.150949 2.195678 19 8 0 1.699297 1.162935 -0.203054 20 8 0 1.694927 -1.167071 -0.215730 21 6 0 2.364159 -0.006255 0.344798 22 1 0 2.227157 -0.011999 1.433766 23 1 0 3.404196 -0.006323 -0.007828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390541 0.000000 3 C 2.396788 2.709584 0.000000 4 C 1.406355 2.396777 1.390775 0.000000 5 H 1.085370 2.161766 3.382049 2.165377 0.000000 6 H 2.165443 3.382048 2.161965 1.085322 2.496542 7 C 2.668817 2.146468 2.896027 3.014362 3.321556 8 H 2.707327 2.362112 3.638797 3.362756 3.008549 9 C 3.014925 2.898559 2.142404 2.667096 3.811377 10 H 3.364895 3.642250 2.360916 2.707801 4.016496 11 H 3.391031 3.788078 1.089618 2.160541 4.291635 12 H 2.160426 1.089534 3.787727 3.390903 2.508269 13 C 2.912145 2.539195 1.507508 2.512738 3.992318 14 H 3.845911 3.306190 2.153987 3.395079 4.929484 15 H 3.486176 3.274253 2.129597 2.990366 4.501513 16 C 2.512880 1.507356 2.539286 2.912410 3.477537 17 H 3.394673 2.153819 3.305215 3.845393 4.301377 18 H 2.991754 2.129552 3.275523 3.487814 3.817644 19 O 4.194326 3.773850 2.812350 3.782615 5.095677 20 O 3.783471 2.815363 3.771012 4.193351 4.488686 21 C 4.566390 3.721892 3.719060 4.565519 5.436511 22 H 4.807508 3.824681 3.822645 4.806929 5.764166 23 H 5.519078 4.699322 4.696341 5.518117 6.316652 6 7 8 9 10 6 H 0.000000 7 C 3.810504 0.000000 8 H 4.014406 1.073346 0.000000 9 C 3.319530 1.400843 2.263202 0.000000 10 H 3.008346 2.262741 2.833154 1.073500 0.000000 11 H 2.508299 3.637726 4.423639 2.535294 2.411713 12 H 4.291541 2.539170 2.413251 3.640114 4.426514 13 C 3.477276 3.137488 4.009958 2.771683 3.423983 14 H 4.301640 3.327865 4.341820 2.796813 3.504981 15 H 3.815988 4.216325 5.031693 3.817264 4.342416 16 C 3.992531 2.773033 3.423165 3.137743 4.011680 17 H 4.928898 2.796753 3.503109 3.327376 4.342300 18 H 4.503201 3.819222 4.342435 4.216725 5.033842 19 O 4.487409 2.293185 3.293541 1.412559 2.060078 20 O 5.094440 1.412211 2.060050 2.293255 3.292880 21 C 5.435289 2.308840 3.231008 2.309041 3.230558 22 H 5.763320 2.998334 3.958236 2.998409 3.958379 23 H 6.315271 3.034333 3.786295 3.034728 3.785396 11 12 13 14 15 11 H 0.000000 12 H 4.857214 0.000000 13 C 2.199468 3.510284 0.000000 14 H 2.471508 4.169374 1.108572 0.000000 15 H 2.583005 4.214857 1.110128 1.769217 0.000000 16 C 3.510382 2.199443 1.540972 2.192082 2.180047 17 H 4.168613 2.471337 2.192088 2.320791 2.904280 18 H 4.215698 2.583303 2.180048 2.903220 2.284413 19 O 2.925081 4.460480 2.929659 2.397982 3.931128 20 O 4.457733 2.928502 3.489053 3.340226 4.558436 21 C 4.107535 4.110532 3.337468 2.748588 4.357200 22 H 4.231030 4.233147 3.021208 2.271108 3.887962 23 H 4.969771 4.973038 4.413188 3.747011 5.417423 16 17 18 19 20 16 C 0.000000 17 H 1.108601 0.000000 18 H 1.110136 1.769214 0.000000 19 O 3.489718 3.340303 4.558671 0.000000 20 O 2.930470 2.397775 3.932111 2.330044 0.000000 21 C 3.338188 2.748760 4.357451 1.452304 1.452431 22 H 3.021684 2.271432 3.887595 2.082854 2.082858 23 H 4.413894 3.747145 5.417661 2.076525 2.076575 21 22 23 21 C 0.000000 22 H 1.097567 0.000000 23 H 1.098190 1.861088 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 -2.024320 -0.701006 -0.703361 2 6 0 -1.096112 -1.354817 0.099488 3 6 0 -1.092065 1.354762 0.102438 4 6 0 -2.022620 0.705347 -0.701666 5 1 0 -2.619534 -1.244436 -1.430294 6 1 0 -2.616675 1.252103 -1.426980 7 6 0 0.628221 -0.698864 -0.997658 8 1 0 0.366722 -1.413928 -1.754210 9 6 0 0.628308 0.701977 -0.994869 10 1 0 0.369550 1.419222 -1.750519 11 1 0 -0.931814 2.428667 0.011250 12 1 0 -0.937281 -2.428540 0.004745 13 6 0 -0.702577 0.768337 1.435474 14 1 0 0.288802 1.157043 1.743710 15 1 0 -1.421712 1.139605 2.195336 16 6 0 -0.703808 -0.772633 1.433386 17 1 0 0.287451 -1.163743 1.739054 18 1 0 -1.422323 -1.144807 2.193402 19 8 0 1.697875 1.164690 -0.196592 20 8 0 1.696768 -1.165350 -0.200829 21 6 0 2.361316 -0.001580 0.359147 22 1 0 2.218334 -0.003568 1.447360 23 1 0 3.403276 -0.001480 0.012244 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000471 1.0978104 1.0231942 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -3.825409746968 -1.324708961836 -1.329159605078 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 -2.071351544869 -2.560233302279 0.188005080117 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 -2.063703649987 2.560129533053 0.193579608512 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 -3.822198195400 1.332912775268 -1.325956546025 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 -4.950201283286 -2.351642943017 -2.702863707358 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 -4.944799891985 2.366131396405 -2.696600737084 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 1.187164977593 -1.320660706307 -1.885299690050 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 0.693003385084 -2.671936781212 -3.314976621783 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 C9 Shell 9 SP 6 bf 24 - 27 1.187330435670 1.326544521098 -1.880029747726 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 H10 Shell 10 S 6 bf 28 - 28 0.698347670749 2.681940686183 -3.308001699477 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 H11 Shell 11 S 6 bf 29 - 29 -1.760873557336 4.589516090436 0.021259144315 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 -1.771204397985 -4.589274714340 0.008965864064 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 C13 Shell 13 SP 6 bf 31 - 34 -1.327677389814 1.451946517384 2.712652975533 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 H14 Shell 14 S 6 bf 35 - 35 0.545756832001 2.186493496128 3.295133451438 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 H15 Shell 15 S 6 bf 36 - 36 -2.686645931274 2.153540610518 4.148583575086 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 C16 Shell 16 SP 6 bf 37 - 40 -1.330005256444 -1.460064677914 2.708706164585 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 H17 Shell 17 S 6 bf 41 - 41 0.543204328447 -2.199156368549 3.286336223087 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 H18 Shell 18 S 6 bf 42 - 42 -2.687800732757 -2.163372381266 4.144928568529 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 3.208518610783 2.200945376361 -0.371505586359 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 3.206427434787 -2.202192480480 -0.379512223948 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 4.462240642809 -0.002986465430 0.678689688189 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 4.192044423534 -0.006741598179 2.735113258216 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 6.431259154709 -0.002796058368 0.023137595071 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 383.3655391120 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\Exo\E2 Exo 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) = -0.543292469428E-02 A.U. after 2 cycles NFock= 1 Conv=0.45D-09 -V/T= 0.9999 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=2.54D-01 Max=4.35D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.12D-02 Max=2.79D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=5.22D-03 Max=5.69D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=9.33D-04 Max=1.14D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=2.38D-04 Max=3.21D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=4.56D-05 Max=4.62D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=7.30D-06 Max=5.69D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=1.11D-06 Max=1.14D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 49 RMS=2.53D-07 Max=4.81D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 7 RMS=8.79D-08 Max=1.75D-06 NDo= 72 LinEq1: Iter= 10 NonCon= 2 RMS=1.89D-08 Max=2.12D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=2.52D-09 Max=1.96D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 83.32 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 -- -1.16990 -1.08389 -1.06195 -0.97186 -0.94749 Alpha occ. eigenvalues -- -0.94382 -0.87094 -0.80575 -0.78358 -0.76468 Alpha occ. eigenvalues -- -0.65775 -0.64637 -0.62452 -0.59963 -0.57201 Alpha occ. eigenvalues -- -0.57092 -0.55800 -0.52432 -0.50340 -0.50087 Alpha occ. eigenvalues -- -0.49231 -0.48980 -0.47425 -0.46325 -0.43306 Alpha occ. eigenvalues -- -0.42411 -0.42274 -0.39271 -0.30821 -0.30189 Alpha virt. eigenvalues -- 0.01158 0.01460 0.05898 0.07900 0.08624 Alpha virt. eigenvalues -- 0.10959 0.15053 0.15320 0.15900 0.16613 Alpha virt. eigenvalues -- 0.17784 0.17930 0.18452 0.18523 0.19413 Alpha virt. eigenvalues -- 0.20263 0.20760 0.20874 0.21392 0.21796 Alpha virt. eigenvalues -- 0.22341 0.23072 0.23448 0.23711 0.23925 Alpha virt. eigenvalues -- 0.23990 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16990 -1.08389 -1.06195 -0.97186 -0.94749 1 1 C 1S 0.05036 0.35473 -0.01556 0.14037 0.38765 2 1PX 0.02395 0.08932 -0.00900 0.01424 -0.01062 3 1PY 0.00882 0.06352 0.01123 0.03228 0.09294 4 1PZ 0.01354 0.07429 -0.00409 -0.03802 -0.02217 5 2 C 1S 0.07560 0.34930 -0.04599 -0.01513 0.04940 6 1PX 0.01823 -0.03873 -0.01503 -0.02029 -0.12776 7 1PY 0.02590 0.10889 0.00234 -0.00146 0.03225 8 1PZ 0.00115 0.00663 0.00275 -0.13289 -0.13720 9 3 C 1S 0.07579 0.34959 0.04518 -0.01315 0.03808 10 1PX 0.01828 -0.03902 0.01531 -0.02012 -0.12704 11 1PY -0.02595 -0.10875 0.00266 0.00190 -0.03202 12 1PZ 0.00107 0.00638 -0.00277 -0.13301 -0.13709 13 4 C 1S 0.05038 0.35477 0.01448 0.14126 0.38163 14 1PX 0.02397 0.08925 0.00883 0.01455 -0.01282 15 1PY -0.00889 -0.06388 0.01142 -0.03158 -0.09713 16 1PZ 0.01352 0.07414 0.00392 -0.03786 -0.02398 17 5 H 1S 0.01265 0.10625 -0.00650 0.06551 0.16591 18 6 H 1S 0.01265 0.10627 0.00617 0.06590 0.16315 19 7 C 1S 0.29192 0.07872 -0.15741 0.36384 -0.21954 20 1PX 0.13058 -0.09787 -0.11536 -0.00266 -0.01766 21 1PY 0.06977 0.01790 0.11135 0.07849 -0.04240 22 1PZ 0.10503 -0.00705 -0.08448 -0.04893 0.00410 23 8 H 1S 0.07242 0.05036 -0.06547 0.16166 -0.08250 24 9 C 1S 0.29172 0.07943 0.15752 0.36417 -0.22149 25 1PX 0.13036 -0.09768 0.11574 -0.00277 -0.01652 26 1PY -0.07036 -0.01736 0.11074 -0.07809 0.04099 27 1PZ 0.10455 -0.00677 0.08486 -0.04930 0.00424 28 10 H 1S 0.07242 0.05058 0.06542 0.16198 -0.08424 29 11 H 1S 0.02724 0.11195 0.02562 0.00058 -0.00328 30 12 H 1S 0.02715 0.11179 -0.02581 -0.00036 0.00214 31 13 C 1S 0.08111 0.32376 0.02461 -0.30740 -0.28652 32 1PX 0.01142 -0.03524 0.00491 -0.00650 -0.03055 33 1PY -0.01304 -0.04980 0.01511 0.05657 0.04854 34 1PZ -0.02370 -0.07944 -0.01037 -0.03822 -0.03960 35 14 H 1S 0.04718 0.11259 0.02039 -0.14356 -0.13558 36 15 H 1S 0.02516 0.12587 0.00881 -0.14045 -0.12543 37 16 C 1S 0.08105 0.32362 -0.02541 -0.30829 -0.28093 38 1PX 0.01142 -0.03521 -0.00473 -0.00650 -0.03131 39 1PY 0.01312 0.05016 0.01493 -0.05592 -0.05171 40 1PZ -0.02362 -0.07922 0.01058 -0.03801 -0.04170 41 17 H 1S 0.04718 0.11253 -0.02063 -0.14393 -0.13304 42 18 H 1S 0.02514 0.12578 -0.00914 -0.14088 -0.12285 43 19 O 1S 0.47094 -0.14606 0.62461 -0.04717 0.05309 44 1PX -0.05746 -0.03538 -0.05462 -0.16523 0.14928 45 1PY -0.21066 0.05198 -0.08875 0.04819 -0.05425 46 1PZ -0.03252 -0.00505 -0.03471 -0.15663 0.10306 47 20 O 1S 0.47166 -0.14775 -0.62387 -0.04703 0.05091 48 1PX -0.05737 -0.03517 0.05473 -0.16512 0.14800 49 1PY 0.21094 -0.05215 -0.08840 -0.04740 0.05319 50 1PZ -0.03190 -0.00509 0.03457 -0.15677 0.10272 51 21 C 1S 0.33186 -0.11908 0.00057 -0.34964 0.29609 52 1PX -0.15155 0.02325 -0.00003 -0.02437 0.03452 53 1PY 0.00018 0.00022 0.25060 0.00002 0.00078 54 1PZ -0.11792 0.04122 0.00032 -0.04427 0.00185 55 22 H 1S 0.10829 -0.02762 0.00019 -0.18250 0.11998 56 23 H 1S 0.10120 -0.04737 0.00020 -0.15744 0.14575 6 7 8 9 10 O O O O O Eigenvalues -- -0.94382 -0.87094 -0.80575 -0.78358 -0.76468 1 1 C 1S -0.23339 -0.07756 0.01006 -0.29705 -0.19359 2 1PX -0.07870 0.02540 0.00843 -0.01653 0.17484 3 1PY 0.17068 -0.01747 -0.00514 0.19956 -0.22374 4 1PZ -0.06394 -0.01094 -0.02757 0.01133 0.15011 5 2 C 1S -0.45339 -0.02330 -0.05831 -0.06551 0.36549 6 1PX 0.03229 0.04067 0.02466 0.17612 0.02636 7 1PY 0.01912 0.00070 -0.00275 -0.00897 -0.13717 8 1PZ -0.00345 -0.01753 -0.11087 0.23807 -0.01609 9 3 C 1S 0.45442 -0.02379 0.05682 0.06473 0.36572 10 1PX -0.03534 0.04079 -0.02515 -0.17621 0.02613 11 1PY 0.01856 -0.00091 -0.00369 -0.00832 0.13713 12 1PZ 0.00067 -0.01788 0.11112 -0.23799 -0.01577 13 4 C 1S 0.24200 -0.07772 -0.00934 0.29778 -0.19311 14 1PX 0.07881 0.02543 -0.00898 0.01667 0.17538 15 1PY 0.16816 0.01730 -0.00603 0.19887 0.22325 16 1PZ 0.06385 -0.01101 0.02720 -0.01126 0.15066 17 5 H 1S -0.10721 -0.03508 0.01396 -0.19223 -0.13871 18 6 H 1S 0.11091 -0.03515 -0.01356 0.19266 -0.13839 19 7 C 1S -0.08583 0.26139 0.33721 0.09347 -0.04130 20 1PX 0.05015 -0.11497 0.02707 0.02443 -0.06263 21 1PY 0.05834 0.21565 -0.22882 -0.06345 -0.08196 22 1PZ -0.00090 -0.11181 -0.03664 0.00876 0.02997 23 8 H 1S -0.07317 0.10564 0.25192 0.05404 0.01609 24 9 C 1S 0.07919 0.26147 -0.33673 -0.09356 -0.04263 25 1PX -0.05101 -0.11499 -0.02738 -0.02458 -0.06308 26 1PY 0.05969 -0.21510 -0.22921 -0.06328 0.08097 27 1PZ 0.00148 -0.11269 0.03570 -0.00916 0.03049 28 10 H 1S 0.07051 0.10572 -0.25171 -0.05397 0.01496 29 11 H 1S 0.21777 -0.00859 0.01223 0.01886 0.25250 30 12 H 1S -0.21776 -0.00827 -0.01334 -0.01944 0.25249 31 13 C 1S 0.23148 -0.02667 0.17128 -0.31591 -0.15485 32 1PX -0.02818 0.02644 -0.01180 -0.02766 -0.03869 33 1PY 0.14002 0.00012 0.09365 -0.17140 0.15175 34 1PZ -0.07915 -0.00220 0.00767 -0.03235 -0.19117 35 14 H 1S 0.10457 0.00684 0.09173 -0.19320 -0.08807 36 15 H 1S 0.10968 -0.02213 0.10101 -0.17600 -0.10278 37 16 C 1S -0.23751 -0.02605 -0.17060 0.31618 -0.15467 38 1PX 0.02784 0.02639 0.01202 0.02741 -0.03900 39 1PY 0.13866 -0.00052 0.09425 -0.17127 -0.15127 40 1PZ 0.07865 -0.00228 -0.00680 0.03219 -0.19154 41 17 H 1S -0.10737 0.00716 -0.09139 0.19330 -0.08787 42 18 H 1S -0.11229 -0.02178 -0.10060 0.17622 -0.10277 43 19 O 1S -0.09047 -0.37434 0.10947 0.04691 0.03760 44 1PX -0.05289 0.09062 0.28280 0.11641 0.01592 45 1PY 0.02155 -0.16776 -0.06320 -0.02371 0.03582 46 1PZ -0.02225 0.06970 0.24493 0.06964 0.03508 47 20 O 1S 0.09143 -0.37391 -0.11010 -0.04667 0.03724 48 1PX 0.05734 0.09087 -0.28292 -0.11629 0.01446 49 1PY 0.02297 0.16755 -0.06186 -0.02346 -0.03629 50 1PZ 0.02572 0.07050 -0.24530 -0.06978 0.03363 51 21 C 1S 0.00458 0.43116 0.00019 -0.00003 0.04224 52 1PX 0.00052 0.09796 0.00020 0.00007 0.02502 53 1PY -0.06684 -0.00041 0.27616 0.10144 0.00068 54 1PZ 0.00010 0.08086 0.00057 0.00013 0.01775 55 22 H 1S 0.00200 0.23110 0.00012 -0.00005 0.02120 56 23 H 1S 0.00224 0.23012 0.00011 0.00000 0.03095 11 12 13 14 15 O O O O O Eigenvalues -- -0.65775 -0.64637 -0.62452 -0.59963 -0.57201 1 1 C 1S 0.01442 0.02965 -0.03550 0.23070 -0.01889 2 1PX -0.06894 -0.07053 0.19179 -0.12916 0.05169 3 1PY -0.06242 -0.03249 0.19507 -0.13097 -0.06967 4 1PZ -0.11725 -0.16574 0.15887 -0.10430 -0.04353 5 2 C 1S -0.02670 -0.01493 -0.05615 -0.22111 -0.00997 6 1PX 0.01816 0.11277 0.03107 -0.13845 -0.00538 7 1PY -0.12911 -0.12149 0.29079 0.17474 -0.02429 8 1PZ -0.04007 -0.06294 -0.01464 0.00408 -0.08101 9 3 C 1S -0.02668 -0.01439 -0.05553 0.22122 -0.00870 10 1PX 0.01863 0.11359 0.03099 0.13871 -0.00536 11 1PY 0.12949 0.12159 -0.29031 0.17458 0.02480 12 1PZ -0.03977 -0.06256 -0.01549 -0.00357 -0.08063 13 4 C 1S 0.01411 0.02910 -0.03623 -0.23071 -0.01969 14 1PX -0.06877 -0.07026 0.19164 0.12864 0.05255 15 1PY 0.06271 0.03274 -0.19634 -0.13138 0.06918 16 1PZ -0.11706 -0.16544 0.15854 0.10388 -0.04243 17 5 H 1S 0.10103 0.12015 -0.21907 0.25453 0.01446 18 6 H 1S 0.10079 0.11958 -0.21975 -0.25438 0.01318 19 7 C 1S 0.07133 0.01611 0.04086 -0.03980 0.02234 20 1PX -0.05332 -0.09263 -0.14245 0.10831 -0.25518 21 1PY -0.25428 -0.06660 -0.09473 0.02843 0.18047 22 1PZ -0.25179 0.13347 -0.03191 0.05828 -0.20352 23 8 H 1S 0.26667 0.00235 0.09440 -0.08665 0.07332 24 9 C 1S 0.07136 0.01610 0.04096 0.03948 0.02099 25 1PX -0.05295 -0.09264 -0.14209 -0.10782 -0.25410 26 1PY 0.25521 0.06608 0.09480 0.02889 -0.18049 27 1PZ -0.25097 0.13391 -0.03125 -0.05749 -0.20246 28 10 H 1S 0.26676 0.00196 0.09399 0.08601 0.07102 29 11 H 1S 0.07875 0.08671 -0.20852 0.24500 0.01471 30 12 H 1S 0.07849 0.08634 -0.20917 -0.24495 0.01396 31 13 C 1S 0.03708 -0.02658 -0.01699 -0.16830 0.00824 32 1PX 0.01449 0.23294 0.02042 -0.00297 0.01534 33 1PY 0.03117 0.06285 -0.14503 -0.06460 -0.02079 34 1PZ 0.12970 0.02845 -0.14844 -0.17459 0.08558 35 14 H 1S 0.05299 0.16702 -0.04707 -0.12674 0.02171 36 15 H 1S 0.07534 -0.08156 -0.11879 -0.17277 0.03319 37 16 C 1S 0.03705 -0.02606 -0.01650 0.16844 0.00887 38 1PX 0.01445 0.23276 0.02063 0.00299 0.01581 39 1PY -0.03150 -0.06354 0.14520 -0.06492 0.02028 40 1PZ 0.12953 0.02860 -0.14767 0.17459 0.08664 41 17 H 1S 0.05286 0.16738 -0.04660 0.12661 0.02247 42 18 H 1S 0.07538 -0.08092 -0.11842 0.17295 0.03390 43 19 O 1S 0.14360 -0.00061 0.12564 -0.02671 0.15335 44 1PX 0.11175 -0.23587 -0.02294 0.12734 0.31696 45 1PY 0.27364 0.06585 0.21325 -0.04332 0.00364 46 1PZ -0.09771 0.21851 0.10847 0.11733 0.29352 47 20 O 1S 0.14365 -0.00057 0.12566 0.02600 0.15307 48 1PX 0.11160 -0.23609 -0.02281 -0.12720 0.31853 49 1PY -0.27353 -0.06653 -0.21377 -0.04196 -0.00451 50 1PZ -0.09865 0.21808 0.10808 -0.11856 0.29475 51 21 C 1S 0.09887 0.01920 0.03062 0.00007 -0.14285 52 1PX 0.32119 -0.22124 0.05168 0.00056 -0.31590 53 1PY -0.00025 -0.00055 -0.00060 0.15657 -0.00053 54 1PZ 0.05334 0.41430 0.23585 -0.00061 -0.15185 55 22 H 1S 0.07027 0.30827 0.16752 -0.00063 -0.15713 56 23 H 1S 0.23985 -0.20491 0.00453 0.00053 -0.25919 16 17 18 19 20 O O O O O Eigenvalues -- -0.57092 -0.55800 -0.52432 -0.50340 -0.50087 1 1 C 1S -0.05176 0.00160 -0.00934 0.01746 0.01870 2 1PX 0.03417 0.00242 -0.24101 0.18621 0.03581 3 1PY 0.02421 0.11440 0.28014 0.02521 0.16916 4 1PZ 0.07537 -0.12473 -0.07021 0.24782 0.06816 5 2 C 1S 0.11581 0.02156 0.01448 0.08574 -0.00484 6 1PX -0.01833 0.20358 0.15321 -0.15739 0.00839 7 1PY -0.06120 0.01547 -0.04592 0.38781 -0.01611 8 1PZ 0.04826 0.02937 0.35753 0.06404 0.01593 9 3 C 1S -0.11607 0.02126 0.01445 -0.08572 -0.00278 10 1PX 0.01782 0.20332 0.15325 0.15870 0.00381 11 1PY -0.06135 -0.01707 0.04465 0.38766 0.00701 12 1PZ -0.04977 0.02962 0.35742 -0.06205 0.01775 13 4 C 1S 0.05161 0.00198 -0.00958 -0.01711 0.01902 14 1PX -0.03319 0.00196 -0.24149 -0.18607 0.03990 15 1PY 0.02514 -0.11395 -0.27953 0.02274 -0.17002 16 1PZ -0.07514 -0.12508 -0.07060 -0.24626 0.07411 17 5 H 1S -0.08452 0.01858 0.02566 -0.20043 -0.10145 18 6 H 1S 0.08423 0.01890 0.02523 0.19850 -0.10654 19 7 C 1S -0.19163 -0.03232 0.03602 0.03436 -0.06904 20 1PX 0.17273 -0.05598 -0.03744 0.02294 0.08253 21 1PY 0.11859 0.02007 0.06612 -0.00819 -0.37788 22 1PZ 0.25230 0.04607 -0.06013 -0.03528 -0.18573 23 8 H 1S -0.31428 -0.03756 0.01912 0.02466 0.22962 24 9 C 1S 0.19187 -0.03177 0.03633 -0.03603 -0.06824 25 1PX -0.17413 -0.05656 -0.03753 -0.02129 0.08372 26 1PY 0.11833 -0.01997 -0.06572 0.00133 0.37861 27 1PZ -0.25369 0.04577 -0.06064 0.03041 -0.18576 28 10 H 1S 0.31487 -0.03710 0.01958 -0.01869 0.23051 29 11 H 1S -0.09284 0.01957 0.03743 0.26624 0.00969 30 12 H 1S 0.09255 0.02063 0.03735 -0.26609 0.01599 31 13 C 1S 0.07159 0.03003 -0.00608 -0.03421 -0.00878 32 1PX 0.03908 0.37893 -0.19557 0.19822 0.06848 33 1PY 0.02559 -0.00860 0.26820 0.01286 0.07315 34 1PZ 0.10116 -0.20912 -0.22486 0.13289 0.00747 35 14 H 1S 0.08451 0.18900 -0.10311 0.14817 0.06031 36 15 H 1S 0.07054 -0.26046 0.04179 -0.04099 -0.01774 37 16 C 1S -0.07155 0.02957 -0.00612 0.03419 -0.00964 38 1PX -0.03935 0.37887 -0.19623 -0.19629 0.07399 39 1PY 0.02667 0.00869 -0.26727 0.01266 -0.07356 40 1PZ -0.09982 -0.20958 -0.22559 -0.13350 0.01010 41 17 H 1S -0.08447 0.18890 -0.10313 -0.14680 0.06437 42 18 H 1S -0.07006 -0.26078 0.04156 0.03962 -0.01929 43 19 O 1S -0.08211 0.00309 0.04413 0.01613 -0.12858 44 1PX 0.27958 0.12114 0.04564 -0.06736 0.01516 45 1PY -0.12361 -0.01081 0.05995 0.07218 -0.29097 46 1PZ 0.16114 -0.06688 0.08015 0.10064 -0.06518 47 20 O 1S 0.08330 0.00337 0.04451 -0.01940 -0.12817 48 1PX -0.27786 0.12074 0.04528 0.06826 0.01327 49 1PY -0.12340 0.01049 -0.06096 0.08009 0.28932 50 1PZ -0.15919 -0.06734 0.07966 -0.10145 -0.06099 51 21 C 1S -0.00047 -0.04241 -0.00936 0.00073 0.06155 52 1PX -0.00115 0.16947 -0.03564 -0.00474 -0.35319 53 1PY 0.33311 0.00091 0.00028 -0.03267 0.00070 54 1PZ 0.00095 -0.31609 0.06648 -0.00164 -0.10016 55 22 H 1S 0.00009 -0.24254 0.03331 -0.00025 0.00032 56 23 H 1S -0.00123 0.16526 -0.04648 -0.00277 -0.20865 21 22 23 24 25 O O O O O Eigenvalues -- -0.49231 -0.48980 -0.47425 -0.46325 -0.43306 1 1 C 1S -0.04984 0.01915 -0.03641 0.03276 0.03483 2 1PX -0.14962 0.00519 -0.09562 -0.12857 -0.11362 3 1PY -0.27595 -0.00611 -0.00128 -0.13917 -0.00506 4 1PZ -0.14347 -0.02199 -0.01994 0.20949 -0.11108 5 2 C 1S 0.01063 0.00475 -0.01373 0.01662 0.03821 6 1PX 0.03112 0.05474 -0.08340 -0.21088 0.15331 7 1PY 0.07699 0.05146 -0.21814 0.03092 0.11087 8 1PZ 0.09078 -0.01517 0.06833 0.11228 0.19927 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1PZ -0.14393 0.00582 -0.02682 -0.08475 0.05016 17 5 H 1S -0.11825 0.03762 -0.01841 -0.18712 0.22829 18 6 H 1S -0.11815 0.03694 0.01947 0.18630 0.22864 19 7 C 1S -0.03046 -0.29717 -0.12400 0.02602 0.05788 20 1PX 0.01380 0.04464 0.09200 -0.03656 -0.01160 21 1PY 0.02661 0.26992 0.34490 -0.06142 -0.06110 22 1PZ 0.01881 0.18089 0.31473 -0.03638 -0.03989 23 8 H 1S 0.05889 0.49283 0.50081 -0.08507 -0.10778 24 9 C 1S -0.03071 -0.30164 0.11400 -0.02617 0.05793 25 1PX 0.01385 0.04640 -0.08965 0.03656 -0.01137 26 1PY -0.02731 -0.28099 0.33677 -0.06174 0.06136 27 1PZ 0.01941 0.19095 -0.30769 0.03633 -0.03983 28 10 H 1S 0.05988 0.50916 -0.48411 0.08535 -0.10792 29 11 H 1S -0.06447 0.10328 -0.05829 -0.26046 0.41731 30 12 H 1S -0.06438 0.10149 0.06099 0.25841 0.41793 31 13 C 1S -0.06163 -0.02222 -0.00220 -0.08756 -0.13007 32 1PX 0.38353 -0.04394 -0.01811 -0.08857 0.04407 33 1PY -0.03439 0.00002 -0.01899 -0.01872 -0.04115 34 1PZ -0.05050 0.01747 0.00415 0.06450 -0.09256 35 14 H 1S -0.30645 0.05210 0.02941 0.14643 0.08275 36 15 H 1S 0.35505 -0.02544 -0.00729 -0.03140 0.17489 37 16 C 1S -0.06142 -0.02223 0.00158 0.08846 -0.12969 38 1PX 0.38352 -0.04462 0.01749 0.08842 0.04597 39 1PY 0.03394 0.00071 -0.01899 -0.01898 0.04136 40 1PZ -0.05131 0.01778 -0.00367 -0.06442 -0.09360 41 17 H 1S -0.30651 0.05312 -0.02859 -0.14718 0.08093 42 18 H 1S 0.35507 -0.02585 0.00698 0.03055 0.17659 43 19 O 1S -0.00323 -0.00252 0.02440 -0.00472 0.00108 44 1PX -0.01073 -0.05533 -0.00824 -0.00396 0.01493 45 1PY 0.01185 0.04783 -0.05292 0.01106 -0.01366 46 1PZ 0.01085 -0.06337 0.02578 -0.00331 0.00598 47 20 O 1S -0.00318 -0.00173 -0.02453 0.00471 0.00109 48 1PX -0.01075 -0.05565 0.00633 0.00391 0.01491 49 1PY -0.01177 -0.04595 -0.05452 0.01097 0.01360 50 1PZ 0.01088 -0.06253 -0.02794 0.00337 0.00600 51 21 C 1S -0.04661 0.07709 0.00117 -0.00004 0.00081 52 1PX 0.00433 -0.02592 -0.00049 -0.00003 0.01176 53 1PY 0.00024 0.00096 -0.05828 0.01136 -0.00009 54 1PZ -0.09264 -0.00557 -0.00036 -0.00010 0.02575 55 22 H 1S 0.13179 -0.04749 -0.00055 0.00016 -0.03073 56 23 H 1S 0.00034 -0.02404 -0.00036 0.00002 -0.00366 51 52 53 54 55 V V V V V Eigenvalues -- 0.22341 0.23072 0.23448 0.23711 0.23925 1 1 C 1S 0.04161 -0.20732 0.31012 -0.03018 -0.08443 2 1PX 0.00128 0.09006 -0.15908 -0.15227 -0.20109 3 1PY -0.09059 0.17914 0.10973 -0.02299 -0.25443 4 1PZ 0.01817 0.11095 -0.19130 -0.14819 -0.24615 5 2 C 1S -0.09417 0.18343 0.18604 0.09391 0.00747 6 1PX 0.07702 -0.02580 0.05278 -0.08306 -0.07724 7 1PY 0.05298 -0.20294 -0.20991 0.04566 0.32576 8 1PZ 0.00148 -0.03802 0.03969 -0.08535 0.03497 9 3 C 1S 0.09316 0.18572 -0.18415 -0.09346 -0.00814 10 1PX -0.07744 -0.02539 -0.05280 0.08354 0.08026 11 1PY 0.05170 0.20524 -0.20763 0.04551 0.32503 12 1PZ -0.00136 -0.03704 -0.04009 0.08606 -0.03033 13 4 C 1S -0.04196 -0.20432 -0.31145 0.03040 0.08854 14 1PX -0.00148 0.08768 0.16014 0.15228 0.19999 15 1PY -0.09063 -0.18084 0.10764 -0.02357 -0.25219 16 1PZ -0.01834 0.10802 0.19243 0.14794 0.24402 17 5 H 1S -0.06335 0.33197 -0.35306 -0.14243 -0.27740 18 6 H 1S 0.06371 0.32814 0.35550 0.14218 0.27235 19 7 C 1S -0.00274 -0.01426 -0.00698 0.00471 -0.00415 20 1PX 0.00096 0.00278 0.01420 0.01209 -0.00109 21 1PY 0.00059 0.01254 0.02190 0.00371 -0.01149 22 1PZ -0.00166 0.00160 0.00441 0.00306 -0.00911 23 8 H 1S -0.00208 0.01966 0.02905 0.00352 -0.00976 24 9 C 1S 0.00310 -0.01430 0.00683 -0.00477 0.00395 25 1PX -0.00105 0.00297 -0.01418 -0.01216 0.00089 26 1PY 0.00094 -0.01290 0.02182 0.00368 -0.01168 27 1PZ 0.00146 0.00169 -0.00436 -0.00306 0.00896 28 10 H 1S 0.00147 0.02007 -0.02888 -0.00344 0.00992 29 11 H 1S -0.10196 -0.30250 0.29101 0.01137 -0.25870 30 12 H 1S 0.10397 -0.29932 -0.29413 -0.01191 0.25966 31 13 C 1S -0.07018 -0.17833 0.07826 -0.34780 0.19943 32 1PX 0.43314 -0.02824 0.04992 -0.12581 -0.04837 33 1PY -0.01658 -0.11713 0.09582 -0.06377 -0.05591 34 1PZ -0.14244 -0.10098 -0.01112 -0.21364 0.00498 35 14 H 1S -0.28219 0.19452 -0.11762 0.38074 -0.07511 36 15 H 1S 0.40647 0.17563 -0.04136 0.27922 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0.006818 8 H 0.176802 9 C 0.007008 10 H 0.176683 11 H 0.129806 12 H 0.129843 13 C -0.258336 14 H 0.142543 15 H 0.137803 16 C -0.258163 17 H 0.142542 18 H 0.137790 19 O -0.426052 20 O -0.425639 21 C 0.208688 22 H 0.123785 23 H 0.128149 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.058818 2 C 0.048590 3 C 0.049455 4 C -0.059648 7 C 0.183620 9 C 0.183690 13 C 0.022011 16 C 0.022169 19 O -0.426052 20 O -0.425639 21 C 0.460622 APT charges: 1 1 C -0.238599 2 C -0.041245 3 C -0.039883 4 C -0.240926 5 H 0.168866 6 H 0.169071 7 C 0.175126 8 H 0.142777 9 C 0.172589 10 H 0.143112 11 H 0.120487 12 H 0.120217 13 C -0.258911 14 H 0.127641 15 H 0.131478 16 C -0.258891 17 H 0.127572 18 H 0.131520 19 O -0.611099 20 O -0.612749 21 C 0.403181 22 H 0.065654 23 H 0.102911 Sum of APT charges = -0.00010 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.069733 2 C 0.078972 3 C 0.080605 4 C -0.071855 7 C 0.317903 9 C 0.315700 13 C 0.000207 16 C 0.000201 19 O -0.611099 20 O -0.612749 21 C 0.571747 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0679 Y= -0.0020 Z= 0.2344 Tot= 0.2441 N-N= 3.833655391120D+02 E-N=-6.904648883437D+02 KE=-3.754909866489D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.169898 -1.024697 2 O -1.083894 -1.115496 3 O -1.061950 -0.869017 4 O -0.971862 -0.974416 5 O -0.947493 -0.964128 6 O -0.943819 -0.982705 7 O -0.870944 -0.804200 8 O -0.805745 -0.745584 9 O -0.783578 -0.807163 10 O -0.764680 -0.793702 11 O -0.657745 -0.622437 12 O -0.646371 -0.619389 13 O -0.624516 -0.617267 14 O -0.599633 -0.643700 15 O -0.572008 -0.472069 16 O -0.570923 -0.540378 17 O -0.558004 -0.580340 18 O -0.524318 -0.499592 19 O -0.503395 -0.527376 20 O -0.500868 -0.465172 21 O -0.492313 -0.516472 22 O -0.489799 -0.350433 23 O -0.474252 -0.404818 24 O -0.463252 -0.468020 25 O -0.433056 -0.424592 26 O -0.424107 -0.433315 27 O -0.422741 -0.444411 28 O -0.392713 -0.386257 29 O -0.308207 -0.376230 30 O -0.301893 -0.301175 31 V 0.011584 -0.282866 32 V 0.014598 -0.299663 33 V 0.058982 -0.187661 34 V 0.079003 -0.152301 35 V 0.086245 -0.259062 36 V 0.109593 -0.133741 37 V 0.150530 -0.219134 38 V 0.153201 -0.229130 39 V 0.158997 -0.146457 40 V 0.166129 -0.166956 41 V 0.177837 -0.273431 42 V 0.179295 -0.222143 43 V 0.184516 -0.186230 44 V 0.185230 -0.246042 45 V 0.194132 -0.229551 46 V 0.202627 -0.265669 47 V 0.207599 -0.260449 48 V 0.208743 -0.242835 49 V 0.213922 -0.269464 50 V 0.217962 -0.266525 51 V 0.223408 -0.252213 52 V 0.230723 -0.264171 53 V 0.234484 -0.249923 54 V 0.237109 -0.260397 55 V 0.239252 -0.215207 56 V 0.239902 -0.249481 Total kinetic energy from orbitals=-3.754909866489D+01 Exact polarizability: 101.010 -0.048 86.912 7.299 0.009 62.029 Approx polarizability: 81.521 -0.059 83.837 10.162 0.027 46.267 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 --- -959.4965 -2.5507 -1.9879 -0.7215 0.0071 1.0700 Low frequencies --- 2.7786 90.7440 111.8407 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 15.9837444 7.8721987 13.0164188 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 -- -959.4965 90.7440 111.8407 Red. masses -- 6.6448 4.4317 5.2263 Frc consts -- 3.6043 0.0215 0.0385 IR Inten -- 15.8272 0.2231 0.7042 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.11 -0.05 0.08 -0.07 0.02 0.09 0.06 -0.09 2 6 0.31 0.07 -0.12 0.20 0.07 0.01 0.23 0.09 -0.19 3 6 0.32 -0.07 -0.12 -0.20 0.07 -0.01 -0.23 0.09 0.19 4 6 -0.04 -0.11 -0.05 -0.08 -0.07 -0.02 -0.09 0.06 0.09 5 1 -0.15 -0.05 0.16 0.13 -0.17 0.05 0.15 0.07 -0.14 6 1 -0.15 0.05 0.16 -0.13 -0.17 -0.05 -0.15 0.07 0.14 7 6 -0.26 -0.14 0.19 -0.05 0.04 -0.06 -0.05 -0.11 0.10 8 1 0.30 0.13 -0.28 -0.03 0.16 -0.18 0.21 -0.12 -0.01 9 6 -0.26 0.14 0.19 0.05 0.04 0.06 0.05 -0.11 -0.10 10 1 0.30 -0.13 -0.28 0.03 0.16 0.18 -0.21 -0.12 0.01 11 1 0.01 -0.02 -0.02 -0.29 0.07 -0.07 -0.23 0.09 0.21 12 1 0.01 0.02 -0.02 0.29 0.07 0.07 0.23 0.09 -0.21 13 6 -0.01 0.00 0.02 -0.08 0.15 -0.02 0.00 -0.01 0.06 14 1 -0.01 -0.01 0.07 -0.10 0.26 -0.08 0.06 -0.03 -0.09 15 1 -0.04 0.02 -0.04 -0.07 0.10 0.01 0.15 -0.07 0.23 16 6 -0.01 0.00 0.02 0.08 0.15 0.02 0.00 -0.01 -0.06 17 1 -0.01 0.01 0.07 0.10 0.26 0.08 -0.06 -0.03 0.09 18 1 -0.04 -0.02 -0.04 0.07 0.10 -0.01 -0.15 -0.07 -0.23 19 8 0.00 -0.01 -0.01 0.00 -0.09 0.17 0.03 -0.03 -0.18 20 8 0.00 0.01 -0.01 -0.01 -0.09 -0.17 -0.03 -0.03 0.18 21 6 -0.02 0.00 -0.01 0.00 -0.18 0.00 0.00 0.02 0.00 22 1 -0.01 0.00 -0.01 0.00 -0.32 0.00 0.00 0.21 0.00 23 1 -0.02 0.00 -0.01 0.00 -0.13 0.00 0.00 -0.05 0.00 4 5 6 A A A Frequencies -- 166.4816 207.8170 214.4818 Red. masses -- 2.4615 4.3817 1.9807 Frc consts -- 0.0402 0.1115 0.0537 IR Inten -- 8.9364 9.8819 0.0552 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.04 -0.08 0.00 0.03 0.03 -0.06 -0.02 2 6 0.04 0.00 0.00 0.01 0.00 -0.08 0.01 -0.03 0.01 3 6 0.04 0.00 0.00 0.01 0.00 -0.08 -0.01 -0.03 -0.01 4 6 0.01 0.00 0.04 -0.07 0.00 0.03 -0.03 -0.06 0.02 5 1 -0.02 0.00 0.06 -0.17 0.00 0.11 0.08 -0.07 -0.06 6 1 -0.02 0.00 0.06 -0.17 0.00 0.11 -0.08 -0.07 0.06 7 6 0.00 0.00 -0.07 0.02 0.00 -0.04 -0.02 0.08 -0.01 8 1 0.00 0.00 -0.07 0.09 -0.01 -0.05 -0.04 0.11 -0.03 9 6 0.00 0.00 -0.07 0.02 0.00 -0.04 0.02 0.08 0.01 10 1 0.01 0.00 -0.07 0.09 0.01 -0.05 0.04 0.11 0.03 11 1 0.05 0.00 -0.01 -0.01 0.01 -0.10 -0.10 -0.02 -0.01 12 1 0.05 0.00 -0.01 -0.01 0.00 -0.10 0.10 -0.02 0.01 13 6 0.08 0.00 -0.01 0.20 0.00 -0.13 0.15 -0.01 -0.05 14 1 0.07 0.02 -0.01 0.24 0.01 -0.26 0.30 -0.17 -0.30 15 1 0.08 -0.01 0.00 0.31 -0.01 -0.03 0.41 0.19 0.09 16 6 0.08 0.00 -0.01 0.21 0.00 -0.13 -0.15 -0.01 0.05 17 1 0.07 -0.02 -0.02 0.25 -0.01 -0.28 -0.29 -0.17 0.29 18 1 0.08 0.01 0.00 0.33 0.00 -0.02 -0.41 0.19 -0.09 19 8 -0.01 0.00 -0.07 -0.15 0.01 0.19 0.06 0.02 0.00 20 8 -0.01 0.00 -0.07 -0.15 -0.01 0.19 -0.06 0.02 0.00 21 6 -0.22 0.00 0.20 -0.01 0.00 0.01 0.00 -0.01 0.00 22 1 -0.65 0.00 0.15 0.27 0.00 0.05 0.00 -0.01 0.00 23 1 -0.09 0.00 0.61 -0.09 0.00 -0.25 0.00 -0.06 0.00 7 8 9 A A A Frequencies -- 226.8027 258.4402 357.8121 Red. masses -- 4.7639 4.7870 2.7923 Frc consts -- 0.1444 0.1884 0.2106 IR Inten -- 0.4115 0.8428 1.8028 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.07 -0.03 0.24 0.00 -0.07 -0.06 0.00 0.13 2 6 -0.01 0.05 -0.02 0.09 -0.01 0.09 0.11 0.02 -0.05 3 6 0.01 0.04 0.02 0.09 0.01 0.09 0.11 -0.02 -0.05 4 6 -0.01 0.07 0.03 0.24 0.00 -0.07 -0.06 0.00 0.13 5 1 0.04 0.09 -0.07 0.40 0.01 -0.21 -0.18 0.00 0.23 6 1 -0.04 0.09 0.07 0.40 -0.01 -0.21 -0.18 0.00 0.23 7 6 0.07 -0.16 0.01 -0.05 0.00 -0.12 0.11 0.01 -0.13 8 1 0.11 -0.22 0.06 -0.02 0.00 -0.13 0.13 0.00 -0.13 9 6 -0.07 -0.16 -0.01 -0.05 0.00 -0.12 0.11 0.00 -0.13 10 1 -0.11 -0.22 -0.06 -0.02 0.00 -0.13 0.13 0.00 -0.13 11 1 0.04 0.04 0.00 0.11 0.01 0.12 0.26 -0.05 -0.14 12 1 -0.04 0.04 0.00 0.11 -0.01 0.12 0.26 0.05 -0.14 13 6 0.12 0.04 -0.02 -0.01 0.00 0.11 -0.11 0.00 0.02 14 1 0.22 -0.09 -0.19 -0.02 -0.01 0.17 -0.19 0.00 0.24 15 1 0.31 0.18 0.09 -0.06 0.00 0.06 -0.30 -0.01 -0.15 16 6 -0.11 0.04 0.02 -0.01 0.00 0.11 -0.11 0.00 0.02 17 1 -0.22 -0.09 0.18 -0.02 0.01 0.17 -0.19 0.00 0.24 18 1 -0.30 0.18 -0.09 -0.05 0.00 0.06 -0.30 0.01 -0.15 19 8 -0.26 -0.02 0.13 -0.19 0.01 0.04 -0.02 0.01 0.03 20 8 0.26 -0.02 -0.13 -0.19 -0.01 0.04 -0.02 -0.01 0.03 21 6 0.00 0.06 0.00 -0.10 0.00 -0.09 0.01 0.00 -0.02 22 1 0.00 -0.08 0.00 0.09 0.00 -0.07 0.08 0.00 -0.01 23 1 0.00 0.31 0.00 -0.16 0.00 -0.28 -0.01 0.00 -0.09 10 11 12 A A A Frequencies -- 452.5304 517.8466 558.1595 Red. masses -- 2.6292 4.4156 4.9159 Frc consts -- 0.3172 0.6977 0.9023 IR Inten -- 1.7741 0.6699 0.0537 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.00 0.15 -0.16 -0.13 -0.04 0.03 0.11 0.15 2 6 0.08 0.02 -0.04 -0.04 -0.03 -0.13 0.08 0.05 0.05 3 6 -0.08 0.02 0.04 0.04 -0.03 0.13 -0.08 0.04 -0.05 4 6 0.14 0.00 -0.15 0.16 -0.13 0.04 -0.03 0.11 -0.16 5 1 -0.42 -0.06 0.43 -0.37 -0.06 0.10 -0.07 0.00 0.30 6 1 0.42 -0.06 -0.43 0.37 -0.06 -0.10 0.07 0.00 -0.30 7 6 -0.10 0.01 0.08 0.12 -0.01 -0.13 0.24 0.00 -0.22 8 1 -0.04 0.02 0.03 0.16 0.03 -0.17 0.25 0.05 -0.24 9 6 0.10 0.01 -0.08 -0.12 -0.01 0.13 -0.23 0.00 0.21 10 1 0.04 0.03 -0.03 -0.16 0.03 0.16 -0.24 0.05 0.24 11 1 -0.03 0.01 0.07 -0.09 -0.01 0.01 -0.11 0.06 0.11 12 1 0.03 0.01 -0.07 0.09 -0.01 -0.01 0.11 0.07 -0.11 13 6 0.00 -0.05 -0.01 0.05 0.17 0.17 -0.02 -0.09 -0.09 14 1 0.06 -0.08 -0.12 0.06 0.12 0.17 0.04 -0.10 -0.24 15 1 0.12 -0.05 0.10 0.11 0.14 0.23 0.10 -0.05 -0.01 16 6 0.00 -0.05 0.01 -0.04 0.17 -0.17 0.02 -0.09 0.10 17 1 -0.06 -0.08 0.13 -0.06 0.13 -0.17 -0.04 -0.10 0.24 18 1 -0.12 -0.05 -0.10 -0.10 0.14 -0.23 -0.09 -0.05 0.02 19 8 -0.02 0.02 0.03 0.01 -0.01 -0.04 0.02 -0.04 -0.08 20 8 0.02 0.02 -0.03 -0.01 -0.01 0.04 -0.02 -0.04 0.08 21 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 23 1 0.00 0.02 0.00 0.00 0.02 0.00 0.00 0.02 0.00 13 14 15 A A A Frequencies -- 571.8478 696.3213 770.5216 Red. masses -- 5.9355 6.8904 5.6541 Frc consts -- 1.1436 1.9684 1.9778 IR Inten -- 1.9402 0.6824 4.7935 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 0.02 -0.16 -0.01 0.00 -0.01 -0.06 -0.04 -0.03 2 6 -0.03 0.34 0.03 0.00 0.02 -0.01 -0.04 0.06 0.02 3 6 -0.02 -0.35 0.03 0.00 -0.02 -0.01 0.04 0.07 -0.02 4 6 -0.15 -0.03 -0.16 -0.01 0.00 -0.01 0.06 -0.05 0.03 5 1 0.00 -0.19 -0.11 -0.01 -0.01 0.00 -0.01 -0.03 -0.08 6 1 0.00 0.19 -0.10 -0.01 0.01 0.00 0.00 -0.03 0.08 7 6 0.06 0.00 -0.09 0.14 -0.02 0.14 0.12 0.25 0.17 8 1 0.11 -0.03 -0.08 -0.17 0.32 -0.08 0.16 0.27 0.14 9 6 0.07 0.00 -0.09 0.14 0.02 0.14 -0.12 0.25 -0.17 10 1 0.12 0.02 -0.08 -0.17 -0.31 -0.08 -0.13 0.26 -0.16 11 1 0.02 -0.34 0.04 0.05 -0.03 -0.04 -0.31 0.13 0.18 12 1 0.02 0.33 0.04 0.05 0.03 -0.04 0.30 0.13 -0.18 13 6 0.05 -0.03 0.19 0.02 0.00 -0.01 0.01 -0.02 -0.03 14 1 0.09 0.05 -0.01 -0.02 0.05 0.04 -0.01 -0.05 0.06 15 1 0.16 0.12 0.20 -0.03 -0.03 -0.03 -0.08 -0.03 -0.10 16 6 0.05 0.04 0.19 0.02 0.00 -0.01 -0.02 -0.02 0.03 17 1 0.09 -0.04 -0.02 -0.02 -0.05 0.04 0.03 -0.02 -0.09 18 1 0.17 -0.12 0.21 -0.03 0.03 -0.03 0.11 -0.06 0.12 19 8 0.01 0.00 0.01 0.01 0.37 0.00 -0.16 -0.15 -0.10 20 8 0.01 0.01 0.01 0.00 -0.37 0.00 0.16 -0.15 0.10 21 6 0.01 0.00 0.01 -0.22 0.00 -0.18 0.00 -0.17 0.00 22 1 0.02 0.00 0.01 -0.36 0.00 -0.21 0.00 0.09 0.00 23 1 0.02 0.00 0.01 -0.24 0.00 -0.19 0.00 0.13 0.00 16 17 18 A A A Frequencies -- 772.0549 792.4745 829.4508 Red. masses -- 1.2645 1.1544 2.3445 Frc consts -- 0.4441 0.4272 0.9503 IR Inten -- 8.7298 63.8892 11.0684 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 -0.03 -0.01 0.05 -0.10 -0.07 -0.06 2 6 0.00 0.04 -0.01 0.02 0.02 -0.02 -0.03 0.12 0.02 3 6 0.00 -0.04 -0.01 0.02 -0.02 -0.02 0.03 0.12 -0.02 4 6 -0.01 0.01 0.00 -0.03 0.01 0.05 0.10 -0.07 0.06 5 1 0.07 -0.01 -0.07 0.33 0.05 -0.30 0.02 -0.03 -0.16 6 1 0.07 0.01 -0.07 0.33 -0.05 -0.30 -0.02 -0.03 0.16 7 6 -0.02 0.02 0.03 -0.02 0.02 0.03 -0.07 -0.07 -0.05 8 1 -0.22 -0.08 0.20 -0.11 -0.01 0.08 0.25 0.10 -0.33 9 6 -0.02 -0.02 0.02 -0.02 -0.02 0.03 0.07 -0.07 0.05 10 1 -0.22 0.09 0.19 -0.10 0.01 0.08 -0.24 0.10 0.32 11 1 0.06 -0.05 -0.04 0.39 -0.09 -0.24 -0.30 0.17 0.13 12 1 0.07 0.05 -0.04 0.40 0.09 -0.24 0.29 0.17 -0.13 13 6 0.09 0.00 -0.02 -0.02 0.01 -0.01 0.03 -0.04 -0.10 14 1 -0.15 0.24 0.31 0.06 -0.09 -0.12 -0.04 -0.04 0.09 15 1 -0.30 -0.25 -0.23 0.11 0.09 0.05 -0.16 -0.05 -0.25 16 6 0.09 0.00 -0.02 -0.02 -0.01 -0.01 -0.03 -0.04 0.10 17 1 -0.15 -0.24 0.31 0.06 0.09 -0.12 0.04 -0.05 -0.09 18 1 -0.30 0.25 -0.22 0.11 -0.09 0.06 0.16 -0.05 0.24 19 8 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.01 0.02 0.01 20 8 -0.01 0.01 0.00 -0.01 0.01 0.00 -0.01 0.02 -0.01 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 22 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 23 1 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.05 0.00 19 20 21 A A A Frequencies -- 858.8168 860.7277 933.3368 Red. masses -- 1.3154 1.1802 1.7240 Frc consts -- 0.5716 0.5151 0.8849 IR Inten -- 20.3319 19.6303 3.0809 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.03 -0.05 0.00 0.03 -0.01 0.04 0.12 2 6 -0.02 -0.07 0.01 -0.03 -0.01 0.01 -0.01 -0.08 0.01 3 6 0.00 -0.06 0.00 -0.03 0.04 0.02 0.01 -0.08 0.00 4 6 -0.04 0.03 -0.01 -0.04 -0.02 0.04 0.01 0.04 -0.13 5 1 0.05 0.05 -0.02 0.27 0.05 -0.28 0.30 0.08 -0.18 6 1 0.08 0.03 -0.11 0.27 -0.06 -0.26 -0.31 0.08 0.19 7 6 -0.06 0.00 0.01 0.01 -0.03 -0.02 -0.02 -0.02 0.01 8 1 0.49 0.30 -0.47 0.27 0.10 -0.23 -0.05 0.02 -0.01 9 6 0.06 0.01 -0.02 -0.01 0.02 -0.01 0.02 -0.02 -0.01 10 1 -0.33 0.23 0.32 0.44 -0.22 -0.40 0.06 0.01 0.01 11 1 0.16 -0.09 -0.08 -0.19 0.06 0.04 -0.42 0.02 0.29 12 1 -0.23 -0.11 0.09 -0.12 -0.02 0.01 0.44 0.02 -0.31 13 6 0.01 0.02 0.01 0.03 0.01 0.00 0.06 0.03 0.05 14 1 -0.01 0.06 0.02 -0.05 0.11 0.08 -0.01 0.06 0.20 15 1 -0.01 0.03 -0.01 -0.08 -0.14 -0.01 -0.07 0.04 -0.07 16 6 0.00 0.02 -0.01 0.03 -0.02 0.00 -0.06 0.03 -0.04 17 1 -0.01 0.01 0.02 -0.05 -0.12 0.09 0.01 0.05 -0.20 18 1 -0.02 0.09 0.00 -0.08 0.12 -0.02 0.07 0.05 0.07 19 8 -0.03 -0.01 -0.02 0.02 0.00 0.01 0.00 -0.01 0.00 20 8 0.03 -0.01 0.02 0.01 0.00 0.00 0.00 -0.01 0.00 21 6 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 0.03 0.00 22 1 0.00 0.04 0.00 0.02 -0.01 0.00 0.00 0.02 0.00 23 1 0.00 0.08 0.00 0.01 -0.02 0.00 0.00 0.03 0.00 22 23 24 A A A Frequencies -- 945.8641 957.8865 978.2248 Red. masses -- 1.4046 1.4636 2.1224 Frc consts -- 0.7404 0.7912 1.1966 IR Inten -- 0.1680 1.4276 45.9850 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.06 -0.10 -0.03 0.07 -0.01 0.00 0.01 2 6 -0.06 -0.05 0.01 0.01 0.04 0.00 0.00 -0.01 0.00 3 6 -0.06 0.05 0.01 -0.01 0.04 0.00 0.00 -0.01 0.00 4 6 0.02 0.01 -0.06 0.10 -0.03 -0.07 0.01 0.00 -0.01 5 1 -0.26 -0.01 0.16 0.40 0.01 -0.38 0.03 0.02 -0.04 6 1 -0.24 0.01 0.15 -0.40 0.01 0.38 -0.03 0.02 0.04 7 6 -0.01 0.01 0.02 0.00 0.01 -0.01 0.03 -0.01 0.03 8 1 0.13 0.18 -0.19 0.02 0.03 -0.03 0.43 -0.29 0.14 9 6 -0.01 -0.01 0.02 0.00 0.01 0.01 -0.03 -0.01 -0.03 10 1 0.13 -0.18 -0.19 -0.02 0.03 0.03 -0.43 -0.29 -0.14 11 1 0.41 -0.05 -0.32 0.26 -0.02 -0.14 -0.05 0.00 0.05 12 1 0.40 0.05 -0.32 -0.25 -0.02 0.13 0.05 0.00 -0.05 13 6 0.03 0.05 0.05 -0.06 -0.01 0.02 0.00 0.00 -0.01 14 1 -0.02 0.15 0.05 0.03 -0.04 -0.18 0.00 0.02 0.00 15 1 0.00 -0.09 0.08 0.13 -0.03 0.18 -0.03 0.02 -0.03 16 6 0.03 -0.05 0.05 0.06 -0.01 -0.02 0.00 0.01 0.00 17 1 -0.02 -0.15 0.05 -0.03 -0.04 0.18 0.00 0.02 0.00 18 1 -0.01 0.08 0.07 -0.13 -0.03 -0.18 0.03 0.02 0.03 19 8 -0.01 -0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.13 0.01 20 8 -0.01 0.01 -0.01 0.01 0.00 0.01 0.01 0.13 -0.01 21 6 0.02 0.00 0.01 0.00 -0.01 0.00 0.00 -0.23 0.00 22 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.06 0.00 23 1 0.02 0.00 0.01 0.00 0.01 0.00 0.00 -0.56 0.00 25 26 27 A A A Frequencies -- 986.9250 1001.0083 1008.2518 Red. masses -- 1.4889 2.3656 1.6366 Frc consts -- 0.8545 1.3966 0.9802 IR Inten -- 1.2122 10.6460 2.0313 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 0.02 -0.01 0.02 -0.02 0.05 2 6 0.00 0.00 0.00 0.02 -0.07 -0.09 0.06 0.07 -0.01 3 6 0.00 0.00 0.00 0.02 0.07 -0.09 -0.06 0.07 0.01 4 6 0.00 0.00 0.00 -0.04 -0.02 -0.01 -0.02 -0.02 -0.05 5 1 0.00 0.00 0.00 0.01 0.12 -0.14 0.15 -0.20 0.07 6 1 0.00 0.00 0.00 0.01 -0.13 -0.15 -0.15 -0.20 -0.07 7 6 -0.01 0.00 0.00 0.01 -0.01 -0.03 0.01 0.01 0.00 8 1 0.01 -0.01 0.00 -0.09 -0.26 0.24 0.01 -0.01 0.02 9 6 -0.01 0.00 0.00 0.01 0.01 -0.03 -0.01 0.01 0.00 10 1 0.01 0.01 0.00 -0.09 0.26 0.24 -0.01 -0.02 -0.02 11 1 0.00 0.00 0.01 -0.32 0.11 -0.25 0.28 -0.02 -0.25 12 1 0.00 0.00 0.01 -0.33 -0.11 -0.24 -0.27 -0.02 0.25 13 6 0.00 0.00 0.00 0.03 0.16 0.13 0.13 -0.01 0.04 14 1 0.00 -0.01 0.00 0.03 0.13 0.09 0.00 -0.13 0.43 15 1 -0.01 -0.01 -0.01 0.04 0.23 0.05 -0.15 -0.12 -0.15 16 6 0.00 0.00 0.00 0.03 -0.16 0.13 -0.13 -0.01 -0.04 17 1 0.00 0.01 0.00 0.03 -0.13 0.08 -0.01 -0.13 -0.43 18 1 -0.01 0.01 -0.01 0.04 -0.24 0.05 0.15 -0.12 0.14 19 8 -0.03 0.00 0.04 0.01 0.01 0.02 0.00 0.00 0.00 20 8 -0.03 0.00 0.04 0.01 -0.01 0.02 0.00 0.00 0.00 21 6 0.13 0.00 -0.14 -0.03 0.00 -0.03 0.00 -0.01 0.00 22 1 -0.66 0.00 -0.18 -0.06 0.00 -0.03 0.00 -0.01 0.00 23 1 0.32 0.00 0.62 -0.02 0.00 0.00 0.00 -0.01 0.00 28 29 30 A A A Frequencies -- 1029.7611 1045.1208 1052.9933 Red. masses -- 1.0700 1.8258 2.1232 Frc consts -- 0.6685 1.1750 1.3871 IR Inten -- 0.3717 41.2108 14.0620 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 0.06 0.00 0.00 2 6 0.00 0.01 0.01 -0.02 0.00 0.03 -0.08 0.08 0.11 3 6 0.00 0.01 -0.01 -0.02 0.00 0.03 0.08 0.08 -0.11 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 5 1 0.00 -0.02 0.01 -0.02 -0.02 0.03 0.08 -0.30 0.21 6 1 0.00 -0.02 -0.01 -0.02 0.02 0.02 -0.08 -0.30 -0.21 7 6 -0.01 0.00 -0.02 0.00 -0.03 0.01 -0.05 -0.01 -0.01 8 1 -0.07 0.06 -0.05 0.41 -0.40 0.21 0.05 0.01 -0.06 9 6 0.01 0.00 0.02 0.00 0.03 0.01 0.05 -0.02 0.01 10 1 0.07 0.06 0.05 0.41 0.40 0.22 -0.06 0.00 0.06 11 1 -0.01 0.01 -0.01 0.16 -0.03 -0.01 -0.23 0.12 0.05 12 1 0.01 0.01 0.01 0.16 0.03 -0.01 0.23 0.12 -0.05 13 6 0.00 0.00 0.01 -0.01 -0.02 -0.02 -0.04 -0.01 0.13 14 1 0.01 -0.02 0.00 -0.02 0.03 -0.03 0.08 -0.26 0.04 15 1 0.01 0.00 0.02 0.01 -0.14 0.06 0.17 -0.12 0.32 16 6 0.00 0.00 -0.01 0.00 0.02 -0.02 0.04 -0.02 -0.13 17 1 -0.01 -0.02 0.00 -0.02 -0.03 -0.03 -0.08 -0.25 -0.04 18 1 -0.01 0.00 -0.02 0.01 0.14 0.06 -0.18 -0.13 -0.33 19 8 -0.02 -0.02 0.02 0.06 -0.05 0.04 -0.02 0.02 -0.02 20 8 0.02 -0.02 -0.02 0.06 0.05 0.04 0.02 0.02 0.02 21 6 0.00 0.03 0.00 -0.17 0.00 -0.14 0.00 -0.04 0.00 22 1 0.00 0.77 0.00 -0.16 0.00 -0.11 0.00 -0.05 0.00 23 1 0.00 -0.62 0.00 -0.14 0.00 -0.13 0.00 0.09 0.00 31 32 33 A A A Frequencies -- 1068.6721 1086.3552 1108.8193 Red. masses -- 4.2527 3.3633 1.4944 Frc consts -- 2.8615 2.3386 1.0825 IR Inten -- 1.8293 30.9632 2.3763 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.01 0.01 -0.01 0.06 0.06 0.04 2 6 -0.02 0.03 0.02 0.00 -0.03 0.03 0.01 0.07 0.02 3 6 0.02 0.03 -0.02 0.00 0.03 0.03 0.01 -0.07 0.02 4 6 0.00 -0.01 0.00 -0.01 -0.01 -0.01 0.06 -0.06 0.04 5 1 0.03 -0.08 0.03 -0.01 -0.01 0.00 0.04 0.01 0.09 6 1 -0.03 -0.08 -0.03 -0.01 0.01 0.00 0.04 -0.01 0.09 7 6 0.16 -0.03 0.21 -0.15 -0.04 -0.15 0.03 0.00 0.01 8 1 0.48 0.08 -0.09 0.02 -0.38 0.12 -0.06 0.04 0.01 9 6 -0.16 -0.03 -0.21 -0.15 0.04 -0.14 0.03 0.00 0.01 10 1 -0.48 0.10 0.10 0.03 0.38 0.12 -0.06 -0.04 0.01 11 1 -0.03 0.04 0.04 0.17 0.00 0.02 -0.22 -0.05 -0.27 12 1 0.04 0.04 -0.04 0.16 0.00 0.02 -0.22 0.05 -0.27 13 6 -0.02 0.00 0.03 -0.01 -0.01 -0.01 -0.05 0.05 -0.04 14 1 0.02 -0.06 -0.01 -0.04 0.16 -0.11 -0.07 0.35 -0.31 15 1 0.04 -0.03 0.08 0.02 -0.31 0.18 0.03 -0.28 0.19 16 6 0.02 0.00 -0.03 -0.01 0.01 -0.01 -0.05 -0.05 -0.04 17 1 -0.02 -0.06 0.01 -0.04 -0.16 -0.11 -0.07 -0.35 -0.32 18 1 -0.04 -0.03 -0.08 0.02 0.31 0.18 0.03 0.28 0.19 19 8 0.14 -0.05 0.12 0.06 0.17 0.04 -0.02 -0.02 -0.01 20 8 -0.14 -0.05 -0.12 0.07 -0.17 0.04 -0.02 0.02 -0.01 21 6 0.00 0.22 0.00 0.12 0.00 0.11 0.00 0.00 0.00 22 1 0.00 -0.22 0.00 0.21 0.00 0.10 -0.03 0.00 -0.01 23 1 0.00 -0.36 0.00 0.12 0.00 0.16 -0.01 0.00 -0.02 34 35 36 A A A Frequencies -- 1142.5740 1143.5689 1168.6136 Red. masses -- 1.1135 1.4773 2.0570 Frc consts -- 0.8564 1.1382 1.6551 IR Inten -- 1.0353 15.2950 118.5436 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.05 0.04 0.02 -0.02 -0.01 -0.01 2 6 0.01 0.00 -0.02 -0.05 0.06 0.06 0.01 -0.01 0.02 3 6 -0.01 0.00 0.02 -0.05 -0.06 0.06 0.01 0.01 0.02 4 6 0.00 0.00 0.00 0.05 -0.04 0.02 -0.02 0.01 -0.01 5 1 0.01 -0.02 0.01 0.06 -0.11 0.12 0.13 -0.30 0.08 6 1 -0.01 -0.02 -0.01 0.06 0.11 0.12 0.13 0.30 0.08 7 6 0.00 0.00 0.00 -0.05 0.00 -0.01 -0.05 0.00 -0.06 8 1 0.00 -0.02 0.02 0.16 -0.06 -0.02 -0.44 0.33 -0.20 9 6 0.00 0.00 0.00 -0.05 0.00 -0.01 -0.05 0.00 -0.06 10 1 0.01 -0.02 -0.02 0.16 0.06 -0.02 -0.44 -0.33 -0.20 11 1 0.04 0.00 0.08 -0.13 -0.07 -0.36 -0.03 0.02 -0.02 12 1 -0.05 0.00 -0.09 -0.13 0.07 -0.35 -0.03 -0.02 -0.02 13 6 -0.06 0.00 0.01 0.01 0.04 -0.05 -0.01 0.03 -0.01 14 1 0.07 -0.41 0.13 0.05 -0.22 0.13 0.01 -0.02 0.02 15 1 -0.01 0.51 -0.20 -0.11 0.33 -0.28 0.01 -0.04 0.03 16 6 0.07 0.00 -0.01 0.01 -0.04 -0.05 -0.01 -0.03 -0.01 17 1 -0.07 -0.41 -0.13 0.05 0.22 0.13 0.01 0.02 0.02 18 1 0.01 0.50 0.19 -0.11 -0.33 -0.29 0.01 0.04 0.03 19 8 0.00 0.00 0.00 0.02 0.03 0.01 0.11 -0.04 0.09 20 8 0.00 0.00 0.00 0.02 -0.03 0.01 0.11 0.04 0.09 21 6 0.00 0.00 0.00 0.01 0.00 0.01 -0.11 0.00 -0.09 22 1 0.00 0.00 0.00 0.04 0.00 0.01 0.04 0.00 -0.03 23 1 0.00 0.01 0.00 0.01 0.00 0.03 -0.03 0.00 0.05 37 38 39 A A A Frequencies -- 1173.5757 1189.6691 1192.1768 Red. masses -- 1.3218 1.0305 1.3217 Frc consts -- 1.0726 0.8593 1.1068 IR Inten -- 55.0904 0.2394 0.7289 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.04 0.02 0.00 0.01 0.01 0.00 0.00 0.00 2 6 -0.02 0.03 -0.01 0.02 -0.01 0.01 0.00 0.00 0.00 3 6 -0.02 -0.03 -0.01 -0.02 -0.01 -0.01 0.00 0.00 0.00 4 6 0.04 -0.04 0.02 0.00 0.01 -0.01 0.00 0.00 0.00 5 1 -0.24 0.60 -0.17 -0.13 0.31 -0.11 0.00 0.00 0.00 6 1 -0.25 -0.60 -0.17 0.13 0.31 0.11 0.00 0.00 0.00 7 6 -0.03 0.01 -0.02 0.00 0.00 0.00 0.05 -0.06 0.04 8 1 -0.10 0.10 -0.08 0.01 0.01 -0.01 -0.38 0.39 -0.22 9 6 -0.03 -0.01 -0.02 0.00 0.00 0.00 -0.05 -0.06 -0.04 10 1 -0.10 -0.10 -0.08 -0.01 0.01 0.01 0.38 0.39 0.22 11 1 0.00 -0.04 -0.04 -0.30 -0.01 -0.49 0.01 0.00 0.02 12 1 0.00 0.04 -0.04 0.30 -0.01 0.49 -0.01 0.00 -0.02 13 6 0.01 -0.05 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 14 1 0.00 0.01 -0.02 0.04 -0.18 0.06 0.01 -0.01 0.00 15 1 -0.03 0.06 -0.07 0.00 -0.05 0.03 -0.02 0.01 -0.01 16 6 0.01 0.05 0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 17 1 0.00 -0.01 -0.02 -0.04 -0.18 -0.06 -0.01 -0.01 0.00 18 1 -0.03 -0.06 -0.07 0.00 -0.05 -0.03 0.02 0.01 0.01 19 8 0.04 -0.01 0.03 0.00 0.00 0.00 -0.03 0.05 -0.03 20 8 0.04 0.01 0.03 0.00 0.00 0.00 0.03 0.05 0.03 21 6 -0.03 0.00 -0.03 0.00 0.00 0.00 0.00 -0.03 0.00 22 1 0.02 0.00 -0.01 0.00 -0.02 0.00 0.00 -0.38 0.00 23 1 -0.01 0.00 0.03 0.00 -0.01 0.00 0.00 -0.38 0.00 40 41 42 A A A Frequencies -- 1201.3409 1271.8224 1282.0497 Red. masses -- 1.0819 1.1163 1.3999 Frc consts -- 0.9200 1.0638 1.3557 IR Inten -- 8.0490 15.4805 2.8891 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.02 0.00 0.00 0.00 -0.01 0.00 -0.01 2 6 -0.01 0.01 -0.01 0.00 0.00 0.00 0.01 0.03 0.02 3 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 -0.03 0.02 4 6 0.01 0.03 0.02 0.00 0.00 0.00 -0.01 0.00 -0.01 5 1 0.02 -0.05 0.03 0.00 0.00 0.00 -0.06 0.11 -0.04 6 1 0.02 0.05 0.03 0.00 0.00 0.00 -0.06 -0.11 -0.04 7 6 -0.02 0.01 0.00 0.00 0.00 0.00 0.02 -0.01 0.01 8 1 0.06 0.01 -0.02 0.00 0.00 0.00 0.01 -0.01 0.01 9 6 -0.02 -0.01 0.00 0.00 0.00 0.00 0.02 0.01 0.01 10 1 0.06 -0.01 -0.02 0.00 0.00 0.00 0.01 0.01 0.01 11 1 0.14 0.00 0.28 -0.02 0.01 -0.04 0.08 -0.01 0.20 12 1 0.14 0.00 0.28 0.02 0.00 0.04 0.08 0.01 0.20 13 6 0.00 0.04 0.01 -0.02 -0.03 -0.06 0.00 0.12 -0.01 14 1 -0.04 0.37 -0.29 -0.24 0.19 0.41 0.19 -0.29 -0.17 15 1 -0.11 0.32 -0.23 0.38 0.17 0.23 -0.23 -0.25 -0.08 16 6 0.00 -0.04 0.01 0.02 -0.03 0.06 0.00 -0.12 -0.01 17 1 -0.04 -0.37 -0.29 0.24 0.19 -0.41 0.19 0.29 -0.17 18 1 -0.11 -0.32 -0.23 -0.38 0.18 -0.23 -0.23 0.24 -0.07 19 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 20 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 21 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.04 0.00 -0.03 22 1 -0.01 0.00 0.00 0.00 -0.06 0.00 0.39 0.00 0.03 23 1 0.00 0.00 -0.01 0.00 -0.06 0.00 0.10 0.00 0.38 43 44 45 A A A Frequencies -- 1284.7605 1287.6797 1301.6358 Red. masses -- 1.5350 1.1833 1.5575 Frc consts -- 1.4928 1.1560 1.5547 IR Inten -- 5.1899 36.4725 5.4401 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 0.02 -0.01 2 6 0.01 0.03 0.04 0.00 -0.02 -0.02 -0.01 -0.01 -0.02 3 6 0.01 -0.03 0.04 0.00 0.02 -0.02 0.01 -0.01 0.02 4 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 0.02 0.01 5 1 -0.07 0.14 -0.05 0.03 -0.06 0.02 0.06 -0.13 0.05 6 1 -0.07 -0.14 -0.05 0.03 0.06 0.02 -0.06 -0.13 -0.05 7 6 -0.01 -0.01 -0.01 -0.01 0.00 -0.01 -0.06 0.05 -0.05 8 1 -0.03 0.01 -0.02 -0.02 0.01 -0.01 0.11 -0.15 0.09 9 6 -0.01 0.01 -0.01 -0.01 0.00 -0.01 0.06 0.05 0.05 10 1 -0.03 -0.01 -0.02 -0.02 -0.01 -0.01 -0.11 -0.15 -0.09 11 1 0.11 -0.02 0.23 -0.05 0.01 -0.12 -0.05 -0.01 -0.09 12 1 0.11 0.02 0.23 -0.05 -0.01 -0.12 0.05 -0.01 0.09 13 6 -0.01 0.12 -0.06 0.02 -0.04 0.07 0.00 -0.01 0.00 14 1 -0.01 -0.09 0.16 0.19 -0.18 -0.34 0.02 0.03 -0.09 15 1 0.07 -0.03 0.08 -0.30 -0.18 -0.18 -0.05 0.02 -0.05 16 6 -0.01 -0.12 -0.06 0.02 0.04 0.07 0.00 -0.01 0.00 17 1 -0.01 0.09 0.16 0.19 0.18 -0.34 -0.02 0.02 0.09 18 1 0.07 0.03 0.08 -0.30 0.18 -0.18 0.05 0.02 0.05 19 8 0.01 -0.01 0.01 0.01 0.00 0.01 -0.05 -0.04 -0.03 20 8 0.01 0.01 0.01 0.01 0.00 0.01 0.05 -0.04 0.03 21 6 0.06 0.00 0.05 0.03 0.00 0.03 0.00 0.14 0.00 22 1 -0.58 0.00 -0.04 -0.36 0.00 -0.02 0.00 -0.61 0.00 23 1 -0.15 0.00 -0.56 -0.10 0.00 -0.35 0.00 -0.64 0.00 46 47 48 A A A Frequencies -- 1305.0169 1346.7278 1384.7916 Red. masses -- 1.3365 1.8657 4.6630 Frc consts -- 1.3411 1.9937 5.2685 IR Inten -- 0.2882 20.1891 28.2686 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.06 -0.02 0.01 -0.03 0.00 0.07 -0.16 0.06 2 6 -0.04 -0.02 -0.07 0.03 0.05 0.07 -0.01 0.08 -0.15 3 6 0.04 -0.02 0.07 -0.03 0.05 -0.07 -0.01 -0.08 -0.15 4 6 0.03 0.06 0.02 -0.01 -0.03 0.00 0.07 0.16 0.06 5 1 0.19 -0.41 0.14 -0.10 0.20 -0.07 -0.02 -0.06 0.07 6 1 -0.20 -0.41 -0.15 0.10 0.20 0.07 -0.02 0.06 0.07 7 6 0.02 -0.01 0.01 0.00 0.00 0.00 -0.10 0.30 0.02 8 1 -0.04 0.04 -0.02 0.01 0.00 -0.01 0.38 0.11 0.02 9 6 -0.02 -0.01 -0.01 0.00 0.00 0.00 -0.10 -0.30 0.02 10 1 0.04 0.04 0.02 -0.01 0.00 0.01 0.38 -0.11 0.02 11 1 -0.21 -0.01 -0.33 0.02 0.03 -0.01 -0.19 -0.02 0.08 12 1 0.21 -0.01 0.33 -0.02 0.03 0.02 -0.19 0.01 0.08 13 6 -0.01 -0.04 0.00 0.04 -0.11 0.13 -0.01 0.03 0.03 14 1 -0.03 0.16 -0.13 -0.09 0.42 -0.17 0.01 -0.13 0.12 15 1 -0.03 0.16 -0.10 -0.01 0.39 -0.19 0.09 -0.22 0.21 16 6 0.01 -0.04 0.00 -0.04 -0.11 -0.13 -0.01 -0.03 0.03 17 1 0.03 0.16 0.13 0.09 0.42 0.17 0.01 0.13 0.12 18 1 0.03 0.16 0.10 0.01 0.39 0.19 0.09 0.22 0.21 19 8 0.01 0.01 0.01 0.00 0.00 0.00 0.03 0.03 0.01 20 8 -0.01 0.01 -0.01 0.00 0.00 0.00 0.03 -0.03 0.01 21 6 0.00 -0.03 0.00 0.00 0.00 0.00 -0.02 0.00 -0.02 22 1 0.00 0.15 0.00 0.00 0.00 0.00 -0.03 0.00 -0.02 23 1 0.00 0.16 0.00 0.00 -0.01 0.00 -0.03 0.00 -0.03 49 50 51 A A A Frequencies -- 1443.7821 1549.3717 1598.3458 Red. masses -- 3.5455 8.6803 7.9385 Frc consts -- 4.3545 12.2771 11.9489 IR Inten -- 2.2717 20.8044 6.8973 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.23 0.07 -0.14 0.35 -0.11 0.26 -0.19 0.23 2 6 -0.14 0.01 -0.18 0.12 -0.13 0.16 -0.24 0.15 -0.28 3 6 -0.14 -0.01 -0.18 0.12 0.13 0.16 0.24 0.15 0.28 4 6 0.07 -0.23 0.07 -0.14 -0.35 -0.12 -0.26 -0.18 -0.23 5 1 0.23 -0.19 0.20 0.02 0.04 -0.06 -0.06 0.32 0.00 6 1 0.23 0.19 0.20 0.02 -0.04 -0.06 0.06 0.32 0.00 7 6 0.00 -0.03 0.00 0.01 0.37 -0.01 -0.01 -0.01 0.01 8 1 -0.04 0.00 -0.01 0.16 0.09 0.22 -0.01 0.01 -0.02 9 6 0.00 0.03 0.00 0.01 -0.37 -0.02 0.01 -0.01 -0.01 10 1 -0.04 0.00 -0.01 0.16 -0.09 0.22 0.00 0.01 0.02 11 1 0.27 -0.06 0.35 0.07 0.09 0.09 -0.03 0.15 -0.10 12 1 0.27 0.06 0.35 0.07 -0.09 0.09 0.03 0.15 0.10 13 6 0.02 0.01 0.04 0.00 -0.02 -0.02 -0.02 -0.01 -0.05 14 1 0.01 -0.13 0.15 0.01 0.10 -0.11 0.02 0.10 -0.16 15 1 0.03 -0.08 0.07 -0.04 0.10 -0.09 -0.04 0.05 -0.05 16 6 0.02 -0.01 0.04 0.00 0.02 -0.02 0.02 -0.01 0.05 17 1 0.01 0.13 0.15 0.01 -0.10 -0.11 -0.02 0.10 0.16 18 1 0.03 0.08 0.07 -0.04 -0.10 -0.09 0.04 0.05 0.06 19 8 0.00 0.00 0.00 0.00 0.02 0.00 -0.01 0.00 0.00 20 8 0.00 0.00 0.00 0.00 -0.02 0.00 0.01 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 0.00 0.00 -0.02 0.00 -0.01 0.00 23 1 0.00 0.00 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2651.0713 2657.0473 2673.2339 Red. masses -- 1.0787 1.0953 1.0897 Frc consts -- 4.4669 4.5559 4.5880 IR Inten -- 0.1848 25.9122 76.3020 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 12 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 13 6 -0.05 0.00 0.01 0.00 0.00 0.00 -0.06 0.00 0.02 14 1 0.43 0.18 0.16 -0.02 -0.01 -0.01 0.43 0.18 0.16 15 1 0.31 -0.17 -0.36 -0.01 0.00 0.01 0.30 -0.18 -0.36 16 6 0.05 0.00 -0.01 0.00 0.00 0.00 -0.06 0.00 0.02 17 1 -0.43 0.18 -0.16 -0.02 0.01 -0.01 0.43 -0.18 0.16 18 1 -0.31 -0.18 0.36 -0.01 0.00 0.01 0.30 0.18 -0.36 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 0.05 0.00 -0.74 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.64 0.00 -0.17 0.05 0.00 -0.01 55 56 57 A A A Frequencies -- 2697.1549 2732.6564 2733.9166 Red. masses -- 1.0403 1.0531 1.0457 Frc consts -- 4.4588 4.6335 4.6052 IR Inten -- 30.3670 9.0677 43.2254 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 -0.01 3 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 -0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.01 0.01 0.01 0.01 0.00 0.01 6 1 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.01 -0.01 -0.02 0.01 0.01 0.01 0.00 0.01 0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 0.01 -0.02 -0.01 0.01 -0.01 0.00 0.00 0.00 11 1 0.00 0.00 0.00 -0.02 -0.13 0.01 -0.02 -0.13 0.01 12 1 0.00 0.00 0.00 0.02 -0.13 -0.01 -0.02 0.11 0.01 13 6 0.00 0.00 0.00 -0.01 -0.03 -0.03 -0.01 -0.02 -0.03 14 1 0.01 0.00 0.00 0.44 0.16 0.13 0.45 0.17 0.14 15 1 0.02 -0.01 -0.02 -0.31 0.15 0.33 -0.33 0.16 0.34 16 6 0.00 0.00 0.00 0.01 -0.03 0.03 -0.01 0.02 -0.03 17 1 0.01 0.00 0.00 -0.45 0.17 -0.14 0.44 -0.16 0.13 18 1 0.02 0.01 -0.02 0.32 0.16 -0.34 -0.32 -0.15 0.33 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 0.04 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.09 0.00 -0.66 0.00 0.00 0.00 0.00 0.00 -0.02 23 1 -0.70 0.00 0.23 0.00 0.00 0.00 -0.01 0.00 0.00 58 59 60 A A A Frequencies -- 2737.3301 2741.4592 2747.5274 Red. masses -- 1.0702 1.0715 1.0746 Frc consts -- 4.7246 4.7445 4.7795 IR Inten -- 32.2256 38.6415 176.1805 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 2 6 0.01 -0.05 0.00 -0.01 0.05 0.00 0.00 0.02 0.00 3 6 -0.01 -0.05 0.00 -0.01 -0.05 0.00 0.01 0.02 0.00 4 6 -0.01 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 5 1 -0.08 -0.07 -0.09 0.07 0.07 0.09 0.03 0.03 0.04 6 1 0.08 -0.07 0.10 0.07 -0.06 0.08 -0.04 0.03 -0.05 7 6 0.00 0.01 0.01 0.00 -0.01 -0.01 0.01 0.04 0.03 8 1 -0.06 -0.16 -0.17 0.05 0.13 0.13 -0.17 -0.42 -0.45 9 6 0.00 0.01 -0.01 0.00 0.01 -0.01 -0.01 0.04 -0.03 10 1 0.07 -0.16 0.18 0.05 -0.12 0.13 0.18 -0.45 0.48 11 1 0.10 0.63 -0.05 0.10 0.63 -0.06 -0.04 -0.24 0.02 12 1 -0.10 0.61 0.05 0.11 -0.66 -0.06 0.04 -0.22 -0.02 13 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 14 1 0.10 0.04 0.03 0.09 0.03 0.03 -0.02 -0.01 -0.01 15 1 -0.06 0.03 0.06 -0.05 0.02 0.05 0.01 -0.01 -0.01 16 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 17 1 -0.09 0.03 -0.03 0.09 -0.03 0.03 0.02 -0.01 0.01 18 1 0.05 0.02 -0.06 -0.05 -0.02 0.05 -0.01 0.00 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 0.00 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 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 2752.6423 2759.1066 2770.1346 Red. masses -- 1.0806 1.0699 1.0777 Frc consts -- 4.8239 4.7988 4.8727 IR Inten -- 80.6703 75.2101 144.5052 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 -0.03 -0.03 -0.03 -0.03 -0.02 -0.04 2 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 3 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 4 6 0.01 0.00 0.01 0.03 -0.03 0.03 -0.03 0.02 -0.04 5 1 -0.10 -0.09 -0.12 0.38 0.34 0.46 0.37 0.34 0.44 6 1 -0.10 0.09 -0.12 -0.38 0.34 -0.45 0.37 -0.34 0.45 7 6 -0.01 -0.04 -0.04 0.00 0.00 0.00 0.00 -0.01 -0.01 8 1 0.18 0.45 0.48 0.00 0.01 0.01 0.04 0.09 0.10 9 6 -0.01 0.04 -0.04 0.00 0.00 0.00 0.00 0.01 -0.01 10 1 0.17 -0.43 0.45 0.00 0.01 -0.01 0.04 -0.09 0.10 11 1 -0.02 -0.14 0.01 0.03 0.15 -0.01 -0.03 -0.16 0.01 12 1 -0.02 0.16 0.01 -0.03 0.16 0.01 -0.03 0.16 0.01 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.02 -0.01 -0.01 0.01 0.00 0.00 -0.03 -0.01 -0.01 15 1 0.01 -0.01 -0.01 0.00 0.00 0.00 0.02 -0.01 -0.02 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.02 0.01 -0.01 -0.01 0.00 0.00 -0.03 0.01 -0.01 18 1 0.01 0.01 -0.01 0.00 0.00 0.00 0.02 0.01 -0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 23 1 -0.02 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 949.840251643.946191763.83050 X 0.99984 0.00000 0.01797 Y 0.00001 1.00000 -0.00047 Z -0.01797 0.00047 0.99984 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09119 0.05269 0.04911 Rotational constants (GHZ): 1.90005 1.09781 1.02319 1 imaginary frequencies ignored. Zero-point vibrational energy 469170.5 (Joules/Mol) 112.13443 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 130.56 160.91 239.53 299.00 308.59 (Kelvin) 326.32 371.84 514.81 651.09 745.06 803.07 822.76 1001.85 1108.61 1110.81 1140.19 1193.39 1235.64 1238.39 1342.86 1360.89 1378.18 1407.45 1419.96 1440.23 1450.65 1481.59 1503.69 1515.02 1537.58 1563.02 1595.34 1643.91 1645.34 1681.37 1688.51 1711.67 1715.27 1728.46 1829.87 1844.58 1848.48 1852.68 1872.76 1877.63 1937.64 1992.40 2077.28 2229.20 2299.66 3814.30 3822.89 3846.18 3880.60 3931.68 3933.49 3938.40 3944.34 3953.07 3960.43 3969.73 3985.60 Zero-point correction= 0.178698 (Hartree/Particle) Thermal correction to Energy= 0.188135 Thermal correction to Enthalpy= 0.189079 Thermal correction to Gibbs Free Energy= 0.144336 Sum of electronic and zero-point Energies= 0.173265 Sum of electronic and thermal Energies= 0.182702 Sum of electronic and thermal Enthalpies= 0.183646 Sum of electronic and thermal Free Energies= 0.138903 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 118.056 37.563 94.169 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.400 Vibrational 116.279 31.602 23.801 Vibration 1 0.602 1.956 3.644 Vibration 2 0.607 1.940 3.237 Vibration 3 0.624 1.884 2.475 Vibration 4 0.641 1.829 2.063 Vibration 5 0.644 1.819 2.005 Vibration 6 0.650 1.800 1.904 Vibration 7 0.667 1.748 1.672 Vibration 8 0.733 1.559 1.132 Vibration 9 0.811 1.355 0.788 Vibration 10 0.873 1.210 0.615 Vibration 11 0.914 1.122 0.528 Vibration 12 0.928 1.092 0.501 Q Log10(Q) Ln(Q) Total Bot 0.407398D-66 -66.389981 -152.868581 Total V=0 0.638305D+16 15.805028 36.392423 Vib (Bot) 0.930241D-80 -80.031404 -184.279119 Vib (Bot) 1 0.226548D+01 0.355160 0.817785 Vib (Bot) 2 0.183056D+01 0.262584 0.604621 Vib (Bot) 3 0.121188D+01 0.083458 0.192170 Vib (Bot) 4 0.956559D+00 -0.019288 -0.044413 Vib (Bot) 5 0.924350D+00 -0.034164 -0.078665 Vib (Bot) 6 0.869620D+00 -0.060670 -0.139699 Vib (Bot) 7 0.752129D+00 -0.123708 -0.284847 Vib (Bot) 8 0.512999D+00 -0.289884 -0.667482 Vib (Bot) 9 0.378173D+00 -0.422310 -0.972404 Vib (Bot) 10 0.312317D+00 -0.505404 -1.163736 Vib (Bot) 11 0.278954D+00 -0.554467 -1.276708 Vib (Bot) 12 0.268646D+00 -0.570820 -1.314362 Vib (V=0) 0.145749D+03 2.163605 4.981885 Vib (V=0) 1 0.282000D+01 0.450249 1.036736 Vib (V=0) 2 0.239762D+01 0.379780 0.874475 Vib (V=0) 3 0.181097D+01 0.257912 0.593863 Vib (V=0) 4 0.157935D+01 0.198479 0.457016 Vib (V=0) 5 0.155092D+01 0.190588 0.438845 Vib (V=0) 6 0.150311D+01 0.176992 0.407540 Vib (V=0) 7 0.140316D+01 0.147107 0.338727 Vib (V=0) 8 0.121636D+01 0.085061 0.195860 Vib (V=0) 9 0.112691D+01 0.051889 0.119478 Vib (V=0) 10 0.108953D+01 0.037238 0.085744 Vib (V=0) 11 0.107255D+01 0.030418 0.070041 Vib (V=0) 12 0.106760D+01 0.028409 0.065414 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.594079D+06 5.773844 13.294767 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008783 0.000042552 -0.000024843 2 6 0.000040524 -0.000007005 -0.000004809 3 6 -0.000007315 0.000009428 0.000009351 4 6 0.000005233 -0.000032772 -0.000009209 5 1 -0.000002891 -0.000000093 0.000003052 6 1 -0.000002050 -0.000000013 0.000001895 7 6 -0.000024268 -0.000026653 0.000023053 8 1 -0.000006494 0.000000520 -0.000006514 9 6 0.000008321 0.000023749 -0.000005013 10 1 -0.000001524 -0.000000180 -0.000001122 11 1 -0.000003267 0.000001172 0.000003268 12 1 -0.000008187 -0.000005151 0.000005486 13 6 -0.000001351 -0.000002750 -0.000002049 14 1 0.000001358 -0.000002382 -0.000001462 15 1 0.000001950 0.000002439 0.000000989 16 6 -0.000001429 0.000001308 0.000005003 17 1 0.000001469 0.000002747 -0.000001901 18 1 0.000002702 -0.000002347 0.000001244 19 8 -0.000003571 0.000000160 -0.000004654 20 8 0.000009922 -0.000001809 0.000005290 21 6 -0.000000349 -0.000002998 0.000003270 22 1 0.000000242 0.000000179 0.000000101 23 1 -0.000000242 -0.000000101 -0.000000425 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042552 RMS 0.000011203 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000027425 RMS 0.000004093 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 --- -0.08757 0.00102 0.00261 0.00424 0.00434 Eigenvalues --- 0.00724 0.00911 0.01043 0.01272 0.01339 Eigenvalues --- 0.01622 0.01932 0.01949 0.02064 0.02651 Eigenvalues --- 0.02736 0.02744 0.03008 0.03211 0.03525 Eigenvalues --- 0.04448 0.05008 0.05192 0.05427 0.05687 Eigenvalues --- 0.06151 0.06298 0.06628 0.06838 0.07212 Eigenvalues --- 0.07435 0.08549 0.08949 0.09011 0.10236 Eigenvalues --- 0.10252 0.10411 0.11457 0.13865 0.19737 Eigenvalues --- 0.21974 0.23075 0.23632 0.23941 0.24286 Eigenvalues --- 0.25062 0.25115 0.25161 0.25494 0.26572 Eigenvalues --- 0.26882 0.27570 0.28409 0.30890 0.31738 Eigenvalues --- 0.32665 0.33745 0.34364 0.37174 0.42070 Eigenvalues --- 0.48767 0.49874 0.58137 Eigenvectors required to have negative eigenvalues: R4 R9 D62 D60 D64 1 -0.52809 -0.47080 0.19276 0.19203 -0.17475 D67 D58 R15 R5 R2 1 -0.17114 -0.16994 0.16043 -0.16007 -0.15237 Angle between quadratic step and forces= 73.95 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00057256 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62774 0.00003 0.00000 0.00023 0.00023 2.62797 R2 2.65763 -0.00002 0.00000 -0.00005 -0.00005 2.65757 R3 2.05105 0.00000 0.00000 -0.00004 -0.00004 2.05101 R4 4.05624 -0.00002 0.00000 -0.00374 -0.00374 4.05249 R5 4.46374 -0.00001 0.00000 -0.00119 -0.00118 4.46256 R6 2.05892 0.00000 0.00000 0.00008 0.00008 2.05901 R7 2.84849 0.00000 0.00000 0.00014 0.00014 2.84863 R8 2.62818 0.00001 0.00000 -0.00021 -0.00021 2.62797 R9 4.04856 0.00000 0.00000 0.00392 0.00392 4.05248 R10 4.46148 0.00000 0.00000 0.00107 0.00107 4.46256 R11 2.05908 0.00000 0.00000 -0.00007 -0.00007 2.05901 R12 2.84878 0.00000 0.00000 -0.00014 -0.00014 2.84863 R13 2.05096 0.00000 0.00000 0.00005 0.00005 2.05101 R14 2.02833 0.00001 0.00000 0.00015 0.00015 2.02848 R15 2.64721 0.00002 0.00000 0.00003 0.00003 2.64724 R16 2.66869 0.00001 0.00000 0.00032 0.00032 2.66901 R17 2.02862 0.00000 0.00000 -0.00014 -0.00014 2.02848 R18 2.66935 0.00000 0.00000 -0.00034 -0.00034 2.66901 R19 4.55748 0.00000 0.00000 0.00175 0.00175 4.55923 R20 2.09490 0.00000 0.00000 0.00004 0.00004 2.09494 R21 2.09784 0.00000 0.00000 0.00000 0.00000 2.09784 R22 2.91201 0.00000 0.00000 -0.00001 -0.00001 2.91200 R23 2.09495 0.00000 0.00000 -0.00001 -0.00001 2.09494 R24 2.09785 0.00000 0.00000 -0.00001 -0.00001 2.09784 R25 2.74446 0.00001 0.00000 0.00013 0.00013 2.74458 R26 2.74470 0.00000 0.00000 -0.00011 -0.00011 2.74458 R27 2.07410 0.00000 0.00000 0.00000 0.00000 2.07410 R28 2.07528 0.00000 0.00000 0.00000 0.00000 2.07528 A1 2.05859 0.00000 0.00000 -0.00010 -0.00010 2.05849 A2 2.11454 0.00000 0.00000 0.00000 0.00000 2.11454 A3 2.09689 0.00000 0.00000 0.00010 0.00010 2.09698 A4 1.66839 0.00000 0.00000 0.00063 0.00063 1.66902 A5 1.54285 0.00000 0.00000 0.00045 0.00045 1.54331 A6 2.10652 0.00000 0.00000 -0.00016 -0.00016 2.10636 A7 2.09792 0.00000 0.00000 -0.00027 -0.00027 2.09765 A8 1.71086 0.00000 0.00000 0.00004 0.00004 1.71090 A9 1.69634 0.00000 0.00000 0.00077 0.00077 1.69711 A10 1.38657 0.00000 0.00000 -0.00006 -0.00006 1.38652 A11 2.14474 0.00000 0.00000 0.00096 0.00096 2.14570 A12 2.00384 0.00000 0.00000 -0.00016 -0.00016 2.00368 A13 1.66984 0.00000 0.00000 -0.00082 -0.00082 1.66902 A14 1.54399 0.00000 0.00000 -0.00069 -0.00069 1.54331 A15 2.10625 0.00000 0.00000 0.00011 0.00011 2.10636 A16 2.09726 0.00000 0.00000 0.00039 0.00039 2.09765 A17 1.71059 0.00000 0.00000 0.00031 0.00031 1.71090 A18 1.69805 0.00000 0.00000 -0.00094 -0.00094 1.69711 A19 2.14681 0.00000 0.00000 -0.00110 -0.00110 2.14570 A20 2.00358 0.00000 0.00000 0.00010 0.00010 2.00368 A21 2.05833 0.00000 0.00000 0.00016 0.00016 2.05849 A22 2.09706 0.00000 0.00000 -0.00007 -0.00007 2.09698 A23 2.11459 0.00000 0.00000 -0.00004 -0.00004 2.11454 A24 1.88034 0.00000 0.00000 0.00055 0.00055 1.88089 A25 1.79106 0.00000 0.00000 0.00019 0.00019 1.79125 A26 2.30180 -0.00001 0.00000 -0.00062 -0.00063 2.30118 A27 1.94120 0.00001 0.00000 -0.00024 -0.00024 1.94096 A28 1.90620 0.00000 0.00000 -0.00022 -0.00022 1.90598 A29 1.88143 0.00000 0.00000 -0.00054 -0.00054 1.88089 A30 1.79135 0.00000 0.00000 -0.00009 -0.00009 1.79125 A31 2.30059 0.00000 0.00000 0.00058 0.00058 2.30117 A32 1.90577 0.00000 0.00000 0.00022 0.00021 1.90598 A33 1.94062 0.00000 0.00000 0.00034 0.00034 1.94096 A34 1.46611 0.00000 0.00000 0.00130 0.00130 1.46741 A35 1.91827 0.00000 0.00000 -0.00007 -0.00007 1.91820 A36 1.88367 0.00000 0.00000 0.00008 0.00008 1.88375 A37 1.96882 0.00000 0.00000 0.00004 0.00004 1.96886 A38 1.84599 0.00000 0.00000 -0.00004 -0.00004 1.84595 A39 1.93021 0.00000 0.00000 -0.00006 -0.00006 1.93016 A40 1.91224 0.00000 0.00000 0.00004 0.00004 1.91228 A41 1.96886 0.00000 0.00000 0.00000 0.00000 1.96886 A42 1.91819 0.00000 0.00000 0.00001 0.00001 1.91820 A43 1.88378 0.00000 0.00000 -0.00003 -0.00003 1.88375 A44 1.93019 0.00000 0.00000 -0.00003 -0.00003 1.93016 A45 1.91223 0.00000 0.00000 0.00005 0.00005 1.91228 A46 1.84594 0.00000 0.00000 0.00001 0.00001 1.84595 A47 1.87454 0.00000 0.00000 -0.00002 -0.00002 1.87452 A48 1.87451 0.00000 0.00000 0.00001 0.00001 1.87452 A49 1.86179 0.00000 0.00000 0.00000 0.00000 1.86179 A50 1.89794 0.00000 0.00000 -0.00007 -0.00007 1.89787 A51 1.88860 0.00000 0.00000 -0.00005 -0.00005 1.88855 A52 1.89780 0.00000 0.00000 0.00008 0.00008 1.89787 A53 1.88851 0.00000 0.00000 0.00003 0.00003 1.88855 A54 2.02283 0.00000 0.00000 0.00000 0.00000 2.02283 D1 -1.15934 0.00000 0.00000 -0.00064 -0.00064 -1.15997 D2 -1.61420 0.00000 0.00000 -0.00080 -0.00080 -1.61501 D3 -2.95323 0.00000 0.00000 -0.00104 -0.00104 -2.95427 D4 0.61543 0.00000 0.00000 0.00059 0.00059 0.61602 D5 1.80881 0.00000 0.00000 -0.00062 -0.00062 1.80818 D6 1.35394 0.00000 0.00000 -0.00079 -0.00079 1.35315 D7 0.01492 0.00000 0.00000 -0.00103 -0.00103 0.01389 D8 -2.69961 0.00000 0.00000 0.00061 0.00061 -2.69900 D9 0.00061 0.00000 0.00000 -0.00060 -0.00060 0.00000 D10 2.97031 0.00000 0.00000 -0.00033 -0.00033 2.96997 D11 -2.96936 0.00000 0.00000 -0.00061 -0.00061 -2.96997 D12 0.00034 0.00000 0.00000 -0.00034 -0.00034 0.00000 D13 1.01683 0.00000 0.00000 0.00005 0.00005 1.01688 D14 3.02741 0.00000 0.00000 0.00011 0.00011 3.02752 D15 -3.13485 0.00000 0.00000 0.00004 0.00004 -3.13482 D16 -1.12428 0.00000 0.00000 0.00010 0.00010 -1.12418 D17 -1.10295 0.00000 0.00000 0.00005 0.00005 -1.10290 D18 0.90763 0.00000 0.00000 0.00011 0.00011 0.90774 D19 -0.58576 0.00000 0.00000 -0.00107 -0.00107 -0.58683 D20 -2.74857 0.00000 0.00000 -0.00103 -0.00103 -2.74961 D21 1.52941 0.00000 0.00000 -0.00103 -0.00103 1.52837 D22 1.17324 0.00000 0.00000 0.00008 0.00008 1.17332 D23 -0.98957 0.00000 0.00000 0.00012 0.00012 -0.98946 D24 -2.99478 0.00000 0.00000 0.00012 0.00012 -2.99466 D25 1.32965 0.00000 0.00000 0.00017 0.00017 1.32981 D26 -0.83317 0.00000 0.00000 0.00021 0.00021 -0.83296 D27 -2.83837 0.00000 0.00000 0.00021 0.00021 -2.83817 D28 2.95906 0.00000 0.00000 0.00047 0.00047 2.95953 D29 0.79625 0.00000 0.00000 0.00051 0.00051 0.79676 D30 -1.20896 0.00000 0.00000 0.00051 0.00051 -1.20845 D31 1.16052 0.00000 0.00000 -0.00054 -0.00054 1.15998 D32 -1.80737 0.00000 0.00000 -0.00082 -0.00081 -1.80818 D33 1.61572 0.00000 0.00000 -0.00071 -0.00071 1.61501 D34 -1.35217 0.00000 0.00000 -0.00098 -0.00098 -1.35315 D35 2.95494 0.00000 0.00000 -0.00067 -0.00067 2.95427 D36 -0.01295 0.00000 0.00000 -0.00094 -0.00094 -0.01389 D37 -0.61700 0.00000 0.00000 0.00098 0.00098 -0.61603 D38 2.69829 0.00000 0.00000 0.00071 0.00071 2.69900 D39 -1.01692 0.00000 0.00000 0.00003 0.00003 -1.01688 D40 -3.02757 0.00000 0.00000 0.00005 0.00005 -3.02752 D41 3.13478 0.00000 0.00000 0.00004 0.00004 3.13482 D42 1.12412 0.00000 0.00000 0.00006 0.00006 1.12418 D43 1.10282 0.00000 0.00000 0.00008 0.00008 1.10290 D44 -0.90783 0.00000 0.00000 0.00009 0.00009 -0.90774 D45 2.75115 0.00000 0.00000 -0.00154 -0.00154 2.74961 D46 -1.52679 0.00000 0.00000 -0.00158 -0.00158 -1.52837 D47 0.58828 0.00000 0.00000 -0.00144 -0.00144 0.58684 D48 0.98954 0.00000 0.00000 -0.00009 -0.00009 0.98946 D49 2.99478 0.00000 0.00000 -0.00012 -0.00012 2.99466 D50 -1.17333 0.00000 0.00000 0.00001 0.00001 -1.17332 D51 0.83290 0.00000 0.00000 0.00006 0.00006 0.83296 D52 2.83814 0.00000 0.00000 0.00002 0.00002 2.83816 D53 -1.32997 0.00000 0.00000 0.00016 0.00016 -1.32982 D54 -0.79677 0.00000 0.00000 0.00001 0.00001 -0.79676 D55 1.20847 0.00000 0.00000 -0.00003 -0.00003 1.20845 D56 -2.95964 0.00000 0.00000 0.00011 0.00011 -2.95953 D57 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D58 -1.80862 0.00000 0.00000 0.00207 0.00207 -1.80655 D59 1.93376 0.00000 0.00000 -0.00029 -0.00029 1.93347 D60 1.80470 0.00000 0.00000 0.00184 0.00184 1.80654 D61 -0.00393 0.00000 0.00000 0.00392 0.00392 -0.00001 D62 -2.54474 0.00000 0.00000 0.00156 0.00156 -2.54318 D63 -1.93307 0.00000 0.00000 -0.00040 -0.00040 -1.93347 D64 2.54148 0.00000 0.00000 0.00169 0.00169 2.54317 D65 0.00067 0.00000 0.00000 -0.00067 -0.00067 0.00000 D66 -1.95614 0.00000 0.00000 -0.00007 -0.00007 -1.95621 D67 2.71219 0.00000 0.00000 -0.00133 -0.00134 2.71085 D68 0.03562 0.00000 0.00000 0.00055 0.00055 0.03617 D69 2.29239 0.00000 0.00000 -0.00199 -0.00199 2.29040 D70 -0.33436 0.00000 0.00000 0.00021 0.00021 -0.33415 D71 -1.45885 0.00000 0.00000 0.00037 0.00037 -1.45848 D72 1.95627 0.00000 0.00000 -0.00006 -0.00006 1.95621 D73 -0.03669 0.00000 0.00000 0.00052 0.00052 -0.03617 D74 -2.70943 0.00000 0.00000 -0.00142 -0.00142 -2.71085 D75 -0.00145 0.00000 0.00000 0.00144 0.00144 0.00000 D76 2.15474 0.00000 0.00000 0.00143 0.00143 2.15617 D77 -2.10036 0.00000 0.00000 0.00145 0.00145 -2.09892 D78 -2.15772 0.00000 0.00000 0.00155 0.00155 -2.15617 D79 -0.00153 0.00000 0.00000 0.00153 0.00153 0.00000 D80 2.02655 0.00000 0.00000 0.00155 0.00155 2.02810 D81 2.09731 0.00000 0.00000 0.00160 0.00160 2.09891 D82 -2.02969 0.00000 0.00000 0.00159 0.00159 -2.02811 D83 -0.00161 0.00000 0.00000 0.00160 0.00160 0.00000 D84 0.05739 0.00000 0.00000 -0.00017 -0.00017 0.05722 D85 -1.98657 0.00000 0.00000 -0.00023 -0.00023 -1.98680 D86 2.08581 0.00000 0.00000 -0.00015 -0.00015 2.08566 D87 -0.05699 0.00000 0.00000 -0.00023 -0.00023 -0.05722 D88 1.98707 0.00000 0.00000 -0.00027 -0.00027 1.98680 D89 -2.08547 0.00000 0.00000 -0.00019 -0.00019 -2.08566 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.002589 0.001800 NO RMS Displacement 0.000573 0.001200 YES Predicted change in Energy=-8.297724D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-290|Freq|RPM6|ZDO|C9H12O2|EM2815|12-Mar-201 8|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Ti tle Card Required||0,1|C,-2.0282168826,-0.695804048,-0.6961021606|C,-1 .0965219266,-1.3537990045,0.0992545241|C,-1.0886902675,1.355743625,0.1 120034107|C,-2.0245521917,0.7105297194,-0.6893190117|H,-2.6281715581,- 1.235773672,-1.4217154352|H,-2.6218229688,1.2607302129,-1.4093679098|C ,0.6226666653,-0.696229045,-1.0049733206|H,0.3560201613,-1.4081817005, -1.7626630065|C,0.6247178025,0.7045908213,-0.9971075622|H,0.3628087539 ,1.4249295982,-1.7487184738|H,-0.9274495615,2.4297521863,0.0238285044| H,-0.9397073613,-2.4273869819,-0.0002523204|C,-0.6926989302,0.76394700 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Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 12 13:23:47 2018.