Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12664. 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 15-Nov-2017 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex2_endo\endo_TS_optTS _PM6_6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.90395 1.44068 0. C -0.42702 0.84368 -1.12517 C 0.58059 1.51742 -2.02018 C 0.53106 3.05688 -1.95345 C -0.54557 3.58524 -1.03756 C -0.95909 2.87835 0.05198 H -1.4103 0.87423 0.77692 H -0.54642 -0.22723 -1.28603 H 1.58844 1.1715 -1.70167 H 1.50302 3.43605 -1.56808 H -0.73244 4.6572 -1.11139 H -1.50057 3.34921 0.86718 H 0.4359 3.4816 -2.97006 H 0.47415 1.17522 -3.06685 C -2.18491 2.9436 -2.35698 C -2.17812 1.57487 -2.41863 C -3.94867 2.18832 -1.08725 H -1.79424 3.72547 -2.97681 H -1.73697 0.84321 -3.06162 H -4.98723 2.18657 -1.44092 H -3.80357 2.14853 0.00009 O -3.29608 3.38135 -1.60132 O -3.26216 1.0531 -1.68616 Add virtual bond connecting atoms C15 and C5 Dist= 4.16D+00. Add virtual bond connecting atoms C16 and C2 Dist= 4.34D+00. Add virtual bond connecting atoms H18 and C5 Dist= 4.37D+00. Add virtual bond connecting atoms H18 and H11 Dist= 4.42D+00. Add virtual bond connecting atoms H18 and H13 Dist= 4.24D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3601 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4397 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0867 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5067 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0895 calculate D2E/DX2 analytically ! ! R6 R(2,16) 2.2965 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5417 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.1121 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.1063 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.509 calculate D2E/DX2 analytically ! ! R11 R(4,10) 1.1122 calculate D2E/DX2 analytically ! ! R12 R(4,13) 1.1059 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.363 calculate D2E/DX2 analytically ! ! R14 R(5,11) 1.0906 calculate D2E/DX2 analytically ! ! R15 R(5,15) 2.2 calculate D2E/DX2 analytically ! ! R16 R(5,18) 2.3107 calculate D2E/DX2 analytically ! ! R17 R(6,12) 1.086 calculate D2E/DX2 analytically ! ! R18 R(11,18) 2.3399 calculate D2E/DX2 analytically ! ! R19 R(13,18) 2.2434 calculate D2E/DX2 analytically ! ! R20 R(15,16) 1.3701 calculate D2E/DX2 analytically ! ! R21 R(15,18) 1.0715 calculate D2E/DX2 analytically ! ! R22 R(15,22) 1.4133 calculate D2E/DX2 analytically ! ! R23 R(16,19) 1.0693 calculate D2E/DX2 analytically ! ! R24 R(16,23) 1.4085 calculate D2E/DX2 analytically ! ! R25 R(17,20) 1.0971 calculate D2E/DX2 analytically ! ! R26 R(17,21) 1.0977 calculate D2E/DX2 analytically ! ! R27 R(17,22) 1.4538 calculate D2E/DX2 analytically ! ! R28 R(17,23) 1.4556 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.7913 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.7391 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 118.4824 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.9805 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 121.0084 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 93.3714 calculate D2E/DX2 analytically ! ! A7 A(3,2,8) 115.158 calculate D2E/DX2 analytically ! ! A8 A(3,2,16) 91.8903 calculate D2E/DX2 analytically ! ! A9 A(8,2,16) 98.409 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 113.5352 calculate D2E/DX2 analytically ! ! A11 A(2,3,9) 107.2667 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 111.0588 calculate D2E/DX2 analytically ! ! A13 A(4,3,9) 109.1054 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 110.2869 calculate D2E/DX2 analytically ! ! A15 A(9,3,14) 105.1845 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 113.5042 calculate D2E/DX2 analytically ! ! A17 A(3,4,10) 109.1078 calculate D2E/DX2 analytically ! ! A18 A(3,4,13) 110.2724 calculate D2E/DX2 analytically ! ! A19 A(5,4,10) 107.0871 calculate D2E/DX2 analytically ! ! A20 A(5,4,13) 111.2283 calculate D2E/DX2 analytically ! ! A21 A(10,4,13) 105.2361 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 121.3344 calculate D2E/DX2 analytically ! ! A23 A(4,5,11) 115.1698 calculate D2E/DX2 analytically ! ! A24 A(4,5,15) 93.7563 calculate D2E/DX2 analytically ! ! A25 A(4,5,18) 84.1121 calculate D2E/DX2 analytically ! ! A26 A(6,5,11) 120.7891 calculate D2E/DX2 analytically ! ! A27 A(6,5,15) 95.8586 calculate D2E/DX2 analytically ! ! A28 A(6,5,18) 122.5735 calculate D2E/DX2 analytically ! ! A29 A(11,5,15) 96.799 calculate D2E/DX2 analytically ! ! A30 A(1,6,5) 118.5178 calculate D2E/DX2 analytically ! ! A31 A(1,6,12) 118.6302 calculate D2E/DX2 analytically ! ! A32 A(5,6,12) 121.7642 calculate D2E/DX2 analytically ! ! A33 A(4,13,18) 97.4729 calculate D2E/DX2 analytically ! ! A34 A(5,15,16) 108.3398 calculate D2E/DX2 analytically ! ! A35 A(5,15,22) 100.0707 calculate D2E/DX2 analytically ! ! A36 A(16,15,18) 134.5155 calculate D2E/DX2 analytically ! ! A37 A(16,15,22) 109.7176 calculate D2E/DX2 analytically ! ! A38 A(18,15,22) 111.7119 calculate D2E/DX2 analytically ! ! A39 A(2,16,15) 107.2472 calculate D2E/DX2 analytically ! ! A40 A(2,16,19) 78.8281 calculate D2E/DX2 analytically ! ! A41 A(2,16,23) 100.1375 calculate D2E/DX2 analytically ! ! A42 A(15,16,19) 135.4512 calculate D2E/DX2 analytically ! ! A43 A(15,16,23) 110.0502 calculate D2E/DX2 analytically ! ! A44 A(19,16,23) 112.1331 calculate D2E/DX2 analytically ! ! A45 A(20,17,21) 116.3843 calculate D2E/DX2 analytically ! ! A46 A(20,17,22) 108.195 calculate D2E/DX2 analytically ! ! A47 A(20,17,23) 108.2145 calculate D2E/DX2 analytically ! ! A48 A(21,17,22) 108.7042 calculate D2E/DX2 analytically ! ! A49 A(21,17,23) 108.4792 calculate D2E/DX2 analytically ! ! A50 A(22,17,23) 106.4281 calculate D2E/DX2 analytically ! ! A51 A(5,18,13) 56.887 calculate D2E/DX2 analytically ! ! A52 A(11,18,13) 65.7831 calculate D2E/DX2 analytically ! ! A53 A(11,18,15) 89.7042 calculate D2E/DX2 analytically ! ! A54 A(13,18,15) 106.3423 calculate D2E/DX2 analytically ! ! A55 A(15,22,17) 106.7276 calculate D2E/DX2 analytically ! ! A56 A(16,23,17) 106.7414 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 28.2933 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -167.9575 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,16) -66.0503 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) -163.2488 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) 0.5004 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,16) 102.4075 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.8027 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,12) 169.0953 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,5) -168.0344 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,12) 0.2582 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -26.3524 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) 94.2602 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,14) -151.3085 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) 169.0138 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) -70.3736 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,14) 44.0577 calculate D2E/DX2 analytically ! ! D17 D(16,2,3,4) 68.8098 calculate D2E/DX2 analytically ! ! D18 D(16,2,3,9) -170.5775 calculate D2E/DX2 analytically ! ! D19 D(16,2,3,14) -56.1463 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,15) 58.7291 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,19) -166.8994 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,23) -56.1174 calculate D2E/DX2 analytically ! ! D23 D(3,2,16,15) -63.4645 calculate D2E/DX2 analytically ! ! D24 D(3,2,16,19) 70.9069 calculate D2E/DX2 analytically ! ! D25 D(3,2,16,23) -178.311 calculate D2E/DX2 analytically ! ! D26 D(8,2,16,15) -179.2402 calculate D2E/DX2 analytically ! ! D27 D(8,2,16,19) -44.8687 calculate D2E/DX2 analytically ! ! D28 D(8,2,16,23) 65.9134 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,5) -1.8013 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,10) 117.5232 calculate D2E/DX2 analytically ! ! D31 D(2,3,4,13) -127.3612 calculate D2E/DX2 analytically ! ! D32 D(9,3,4,5) -121.3715 calculate D2E/DX2 analytically ! ! D33 D(9,3,4,10) -2.047 calculate D2E/DX2 analytically ! ! D34 D(9,3,4,13) 113.0686 calculate D2E/DX2 analytically ! ! D35 D(14,3,4,5) 123.5682 calculate D2E/DX2 analytically ! ! D36 D(14,3,4,10) -117.1073 calculate D2E/DX2 analytically ! ! D37 D(14,3,4,13) -1.9917 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,6) 29.619 calculate D2E/DX2 analytically ! ! D39 D(3,4,5,11) -168.892 calculate D2E/DX2 analytically ! ! D40 D(3,4,5,15) -69.5724 calculate D2E/DX2 analytically ! ! D41 D(3,4,5,18) -95.192 calculate D2E/DX2 analytically ! ! D42 D(10,4,5,6) -90.854 calculate D2E/DX2 analytically ! ! D43 D(10,4,5,11) 70.6349 calculate D2E/DX2 analytically ! ! D44 D(10,4,5,15) 169.9545 calculate D2E/DX2 analytically ! ! D45 D(10,4,5,18) 144.335 calculate D2E/DX2 analytically ! ! D46 D(13,4,5,6) 154.6675 calculate D2E/DX2 analytically ! ! D47 D(13,4,5,11) -43.8436 calculate D2E/DX2 analytically ! ! D48 D(13,4,5,15) 55.476 calculate D2E/DX2 analytically ! ! D49 D(13,4,5,18) 29.8565 calculate D2E/DX2 analytically ! ! D50 D(3,4,13,18) 95.8803 calculate D2E/DX2 analytically ! ! D51 D(5,4,13,18) -30.9593 calculate D2E/DX2 analytically ! ! D52 D(10,4,13,18) -146.5854 calculate D2E/DX2 analytically ! ! D53 D(4,5,6,1) -30.4244 calculate D2E/DX2 analytically ! ! D54 D(4,5,6,12) 161.6674 calculate D2E/DX2 analytically ! ! D55 D(11,5,6,1) 169.1169 calculate D2E/DX2 analytically ! ! D56 D(11,5,6,12) 1.2087 calculate D2E/DX2 analytically ! ! D57 D(15,5,6,1) 67.5989 calculate D2E/DX2 analytically ! ! D58 D(15,5,6,12) -100.3093 calculate D2E/DX2 analytically ! ! D59 D(18,5,6,1) 73.8432 calculate D2E/DX2 analytically ! ! D60 D(18,5,6,12) -94.065 calculate D2E/DX2 analytically ! ! D61 D(4,5,15,16) 64.9366 calculate D2E/DX2 analytically ! ! D62 D(4,5,15,22) 179.7632 calculate D2E/DX2 analytically ! ! D63 D(6,5,15,16) -57.111 calculate D2E/DX2 analytically ! ! D64 D(6,5,15,22) 57.7155 calculate D2E/DX2 analytically ! ! D65 D(11,5,15,16) -179.1466 calculate D2E/DX2 analytically ! ! D66 D(11,5,15,22) -64.3201 calculate D2E/DX2 analytically ! ! D67 D(4,5,18,13) -15.8487 calculate D2E/DX2 analytically ! ! D68 D(6,5,18,13) -139.5242 calculate D2E/DX2 analytically ! ! D69 D(4,13,18,5) 21.9544 calculate D2E/DX2 analytically ! ! D70 D(4,13,18,11) 51.2792 calculate D2E/DX2 analytically ! ! D71 D(4,13,18,15) -30.8013 calculate D2E/DX2 analytically ! ! D72 D(5,15,16,2) -0.956 calculate D2E/DX2 analytically ! ! D73 D(5,15,16,19) -92.4567 calculate D2E/DX2 analytically ! ! D74 D(5,15,16,23) 107.0727 calculate D2E/DX2 analytically ! ! D75 D(18,15,16,2) 96.0904 calculate D2E/DX2 analytically ! ! D76 D(18,15,16,19) 4.5897 calculate D2E/DX2 analytically ! ! D77 D(18,15,16,23) -155.8809 calculate D2E/DX2 analytically ! ! D78 D(22,15,16,2) -109.2866 calculate D2E/DX2 analytically ! ! D79 D(22,15,16,19) 159.2127 calculate D2E/DX2 analytically ! ! D80 D(22,15,16,23) -1.2579 calculate D2E/DX2 analytically ! ! D81 D(16,15,18,11) -127.5958 calculate D2E/DX2 analytically ! ! D82 D(16,15,18,13) -62.9988 calculate D2E/DX2 analytically ! ! D83 D(22,15,18,11) 78.1418 calculate D2E/DX2 analytically ! ! D84 D(22,15,18,13) 142.7389 calculate D2E/DX2 analytically ! ! D85 D(5,15,22,17) -109.2861 calculate D2E/DX2 analytically ! ! D86 D(16,15,22,17) 4.4879 calculate D2E/DX2 analytically ! ! D87 D(18,15,22,17) 165.2839 calculate D2E/DX2 analytically ! ! D88 D(2,16,23,17) 110.1994 calculate D2E/DX2 analytically ! ! D89 D(15,16,23,17) -2.4994 calculate D2E/DX2 analytically ! ! D90 D(19,16,23,17) -167.8345 calculate D2E/DX2 analytically ! ! D91 D(20,17,22,15) -121.957 calculate D2E/DX2 analytically ! ! D92 D(21,17,22,15) 110.8038 calculate D2E/DX2 analytically ! ! D93 D(23,17,22,15) -5.8566 calculate D2E/DX2 analytically ! ! D94 D(20,17,23,16) 121.2189 calculate D2E/DX2 analytically ! ! D95 D(21,17,23,16) -111.679 calculate D2E/DX2 analytically ! ! D96 D(22,17,23,16) 5.1317 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.903955 1.440678 0.000000 2 6 0 -0.427019 0.843682 -1.125173 3 6 0 0.580589 1.517424 -2.020178 4 6 0 0.531060 3.056877 -1.953453 5 6 0 -0.545570 3.585240 -1.037559 6 6 0 -0.959088 2.878346 0.051976 7 1 0 -1.410301 0.874231 0.776921 8 1 0 -0.546416 -0.227226 -1.286032 9 1 0 1.588436 1.171501 -1.701666 10 1 0 1.503019 3.436050 -1.568079 11 1 0 -0.732444 4.657205 -1.111388 12 1 0 -1.500575 3.349210 0.867175 13 1 0 0.435896 3.481601 -2.970064 14 1 0 0.474151 1.175221 -3.066849 15 6 0 -2.184910 2.943597 -2.356976 16 6 0 -2.178118 1.574867 -2.418633 17 6 0 -3.948672 2.188320 -1.087247 18 1 0 -1.794239 3.725469 -2.976811 19 1 0 -1.736971 0.843208 -3.061624 20 1 0 -4.987235 2.186566 -1.440915 21 1 0 -3.803567 2.148531 0.000088 22 8 0 -3.296080 3.381349 -1.601323 23 8 0 -3.262165 1.053097 -1.686162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360105 0.000000 3 C 2.508163 1.506730 0.000000 4 C 2.913305 2.549940 1.541694 0.000000 5 C 2.409173 2.745518 2.551399 1.509027 0.000000 6 C 1.439663 2.410111 2.918310 2.504827 1.363005 7 H 1.086671 2.141434 3.493008 3.998471 3.374858 8 H 2.136262 1.089484 2.202933 3.520190 3.820554 9 H 3.029874 2.121761 1.112146 2.176254 3.289553 10 H 3.497700 3.262144 2.176326 1.112200 2.121421 11 H 3.407440 3.825759 3.522525 2.206029 1.090634 12 H 2.179551 3.376336 4.002935 3.488401 2.143772 13 H 3.844717 3.332696 2.186598 1.105868 2.169929 14 H 3.372715 2.166133 1.106324 2.187126 3.311501 15 C 3.074890 3.002859 3.129758 2.748119 2.200001 16 C 2.737021 2.296523 2.787926 3.122882 2.934992 17 C 3.318339 3.769818 4.672758 4.644642 3.678989 18 H 3.856719 3.688164 3.380890 2.627031 2.310744 19 H 3.228688 2.337909 2.628738 3.357430 3.610404 20 H 4.393832 4.764305 5.637727 5.609966 4.674117 21 H 2.984762 3.790768 4.868326 4.840496 3.708826 22 O 3.471700 3.859791 4.321830 3.856978 2.815086 23 O 2.924810 2.897692 3.885090 4.298271 3.769923 6 7 8 9 10 6 C 0.000000 7 H 2.178443 0.000000 8 H 3.406632 2.493046 0.000000 9 H 3.532486 3.901818 2.585881 0.000000 10 H 2.999597 4.533142 4.207057 2.270093 0.000000 11 H 2.137551 4.282066 4.891091 4.229071 2.587872 12 H 1.086034 2.478269 4.282244 4.569830 3.867762 13 H 3.382695 4.924096 4.190024 2.876412 1.762495 14 H 3.831694 4.291424 2.485905 1.762206 2.901074 15 C 2.703691 3.834528 3.726352 4.219940 3.803379 16 C 3.047786 3.360357 2.681935 3.855344 4.211676 17 C 3.272855 3.412518 4.177287 5.663126 5.613285 18 H 3.254020 4.729426 4.476560 4.426199 3.597249 19 H 3.800183 3.852545 2.390811 3.607713 4.410333 20 H 4.351236 4.408569 5.056803 6.658663 6.610656 21 H 2.937070 2.820467 4.231709 5.737966 5.681259 22 O 2.906534 3.936731 4.547733 5.362089 4.799526 23 O 3.414209 3.086774 3.028964 4.852071 5.329108 11 12 13 14 15 11 H 0.000000 12 H 2.493108 0.000000 13 H 2.490329 4.300215 0.000000 14 H 4.171800 4.909411 2.308727 0.000000 15 C 2.568579 3.320841 2.744804 3.271342 0.000000 16 C 3.646871 3.795246 3.282191 2.759426 1.370135 17 C 4.054639 3.340750 4.943886 4.950410 2.300763 18 H 2.339945 3.873505 2.243439 3.414303 1.071514 19 H 4.399894 4.665982 3.419189 2.235916 2.260268 20 H 4.931115 4.340025 5.781502 5.787332 3.043894 21 H 4.118327 2.738109 5.345271 5.352785 2.967816 22 O 2.905181 3.052598 3.976323 4.607538 1.413272 23 O 4.440659 3.859386 4.606701 3.985131 2.276941 16 17 18 19 20 16 C 0.000000 17 C 2.298646 0.000000 18 H 2.254776 3.251901 0.000000 19 H 1.069286 3.255628 2.884077 0.000000 20 H 3.036651 1.097131 3.862955 3.872406 0.000000 21 H 2.970082 1.097696 3.922507 3.917750 1.865209 22 O 2.276228 1.453777 2.065408 3.317448 2.076835 23 O 1.408515 1.455583 3.310914 2.064501 2.078645 21 22 23 21 H 0.000000 22 O 2.083723 0.000000 23 O 2.082434 2.330044 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.622756 -0.784582 1.408812 2 6 0 1.099692 -1.381578 0.283639 3 6 0 2.107300 -0.707836 -0.611366 4 6 0 2.057771 0.831617 -0.544641 5 6 0 0.981141 1.359980 0.371253 6 6 0 0.567623 0.653086 1.460788 7 1 0 0.116410 -1.351029 2.185733 8 1 0 0.980295 -2.452486 0.122780 9 1 0 3.115147 -1.053760 -0.292854 10 1 0 3.029730 1.210789 -0.159267 11 1 0 0.794268 2.431945 0.297424 12 1 0 0.026136 1.123950 2.275987 13 1 0 1.962607 1.256341 -1.561252 14 1 0 2.000862 -1.050039 -1.658037 15 6 0 -0.658199 0.718337 -0.948164 16 6 0 -0.651407 -0.650393 -1.009821 17 6 0 -2.421961 -0.036940 0.321565 18 1 0 -0.267528 1.500209 -1.567999 19 1 0 -0.210260 -1.382052 -1.652812 20 1 0 -3.460524 -0.038693 -0.032103 21 1 0 -2.276856 -0.076729 1.408900 22 8 0 -1.769369 1.156089 -0.192511 23 8 0 -1.735454 -1.172163 -0.277350 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9457902 1.0701296 0.9814880 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.176838036623 -1.482645367642 2.662268806632 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 2.078116233486 -2.610804490660 0.535999984515 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 3.982219657901 -1.337617007965 -1.155314353049 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 3.888623995174 1.571527575238 -1.029222376832 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 C5 Shell 5 SP 6 bf 17 - 20 1.854088348789 2.569989351650 0.701566449921 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 C6 Shell 6 SP 6 bf 21 - 24 1.072652310107 1.234153443248 2.760489212115 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 H7 Shell 7 S 6 bf 25 - 25 0.219982553657 -2.553074874710 4.130436723520 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 H8 Shell 8 S 6 bf 26 - 26 1.852488196902 -4.634527278967 0.232020528505 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 5.886774340768 -1.991317122650 -0.553413903011 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 H10 Shell 10 S 6 bf 28 - 28 5.725360461140 2.288060334193 -0.300971058097 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 1.500948073328 4.595709696448 0.562049859256 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 0.049390353880 2.123957654115 4.300992065917 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 31 - 31 3.708790258285 2.374139653335 -2.950338750511 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 3.781080858195 -1.984286919515 -3.133235894282 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C15 Shell 15 SP 6 bf 33 - 36 -1.243815532852 1.357460427298 -1.791770335152 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 C16 Shell 16 SP 6 bf 37 - 40 -1.230981031223 -1.229064425138 -1.908285179328 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 C17 Shell 17 SP 6 bf 41 - 44 -4.576842962426 -0.069805589326 0.607669737830 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 45 - 45 -0.505554038738 2.834984230343 -2.963088732729 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 H19 Shell 19 S 6 bf 46 - 46 -0.397334293919 -2.611699724838 -3.123362075238 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 H20 Shell 20 S 6 bf 47 - 47 -6.539442604838 -0.073119775715 -0.060665924135 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 H21 Shell 21 S 6 bf 48 - 48 -4.302634266980 -0.144995957371 2.662435102532 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 O22 Shell 22 SP 6 bf 49 - 52 -3.343622354177 2.184692242162 -0.363793113659 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 O23 Shell 23 SP 6 bf 53 - 56 -3.279533173966 -2.215066419023 -0.524115589047 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 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 381.4771443474 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) = -0.121942836412E-01 A.U. after 17 cycles NFock= 16 Conv=0.20D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.19D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.27D-04 Max=8.88D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.30D-04 Max=2.16D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.63D-05 Max=3.86D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.22D-06 Max=8.36D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.64D-06 Max=2.34D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 68 RMS=3.48D-07 Max=4.28D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 34 RMS=7.26D-08 Max=6.99D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 1 RMS=1.02D-08 Max=7.84D-08 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.07D-09 Max=7.84D-09 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16848 -1.08663 -1.05843 -0.96624 -0.95444 Alpha occ. eigenvalues -- -0.95023 -0.87161 -0.80398 -0.79248 -0.76320 Alpha occ. eigenvalues -- -0.65943 -0.63342 -0.62353 -0.59916 -0.58267 Alpha occ. eigenvalues -- -0.56879 -0.55655 -0.53149 -0.50791 -0.49833 Alpha occ. eigenvalues -- -0.49172 -0.48448 -0.46391 -0.46205 -0.44495 Alpha occ. eigenvalues -- -0.43122 -0.42301 -0.39170 -0.31449 -0.30102 Alpha virt. eigenvalues -- 0.01720 0.02913 0.06075 0.08268 0.08568 Alpha virt. eigenvalues -- 0.11139 0.14349 0.14859 0.16293 0.17178 Alpha virt. eigenvalues -- 0.17296 0.18211 0.18405 0.18889 0.19136 Alpha virt. eigenvalues -- 0.20613 0.20842 0.20979 0.21263 0.21733 Alpha virt. eigenvalues -- 0.22074 0.22654 0.23073 0.23469 0.24104 Alpha virt. eigenvalues -- 0.24183 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16848 -1.08663 -1.05843 -0.96624 -0.95444 1 1 C 1S 0.07187 0.31559 -0.02986 -0.31695 -0.27006 2 1PX -0.00624 0.04544 0.00038 -0.00383 0.04011 3 1PY 0.01475 0.05397 0.01455 -0.04671 -0.08697 4 1PZ -0.02948 -0.10517 0.01534 0.00698 -0.01870 5 2 C 1S 0.06944 0.34418 -0.05194 -0.12561 0.03702 6 1PX -0.01725 0.02161 0.01183 0.03123 0.13338 7 1PY 0.02501 0.10876 -0.00101 -0.03135 -0.01046 8 1PZ 0.00042 0.01621 0.00267 -0.12782 -0.13974 9 3 C 1S 0.04902 0.35876 -0.02568 0.08510 0.42014 10 1PX -0.01808 -0.06061 0.00848 0.01056 0.04228 11 1PY 0.00691 0.05147 0.00970 0.03259 0.05017 12 1PZ 0.00907 0.05674 -0.00408 -0.05555 -0.02945 13 4 C 1S 0.05031 0.36187 0.00900 0.12558 0.33752 14 1PX -0.01871 -0.05909 -0.00779 -0.00010 0.06864 15 1PY -0.00802 -0.05814 0.01206 -0.00359 -0.09221 16 1PZ 0.00865 0.05191 0.00262 -0.04799 -0.05373 17 5 C 1S 0.07572 0.35034 0.04119 -0.04255 -0.11705 18 1PX -0.01851 0.03133 -0.01607 0.02538 0.12901 19 1PY -0.02645 -0.10668 0.00416 0.04409 0.02643 20 1PZ -0.00215 0.00884 -0.00381 -0.12471 -0.14151 21 6 C 1S 0.07477 0.31691 0.01760 -0.27527 -0.34726 22 1PX -0.00617 0.04864 -0.00427 -0.00154 0.02337 23 1PY -0.01093 -0.04160 0.01851 0.07534 0.03580 24 1PZ -0.03233 -0.11048 -0.01075 -0.00669 0.01965 25 7 H 1S 0.02397 0.09025 -0.01306 -0.13254 -0.11669 26 8 H 1S 0.02411 0.11022 -0.02635 -0.03335 0.02448 27 9 H 1S 0.01572 0.13808 -0.01001 0.03013 0.19648 28 10 H 1S 0.01626 0.14006 0.00326 0.04747 0.15726 29 11 H 1S 0.02730 0.11333 0.02478 0.00613 -0.04849 30 12 H 1S 0.02554 0.09065 0.00993 -0.11528 -0.14941 31 13 H 1S 0.02106 0.13841 0.00681 0.08491 0.15524 32 14 H 1S 0.02066 0.13741 -0.01308 0.06566 0.19328 33 15 C 1S 0.30266 0.08605 0.15918 0.38952 -0.21342 34 1PX -0.13431 0.09199 -0.12055 0.01736 -0.01347 35 1PY -0.08057 -0.01174 0.11097 -0.08389 0.04278 36 1PZ 0.09583 -0.00506 0.08318 -0.06059 -0.00018 37 16 C 1S 0.30399 0.07430 -0.15791 0.37751 -0.18982 38 1PX -0.13711 0.09385 0.11399 0.01022 0.00154 39 1PY 0.06894 0.02191 0.12254 0.09782 -0.06012 40 1PZ 0.10554 -0.00898 -0.07619 -0.04962 -0.00463 41 17 C 1S 0.32513 -0.11904 0.00653 -0.35882 0.23382 42 1PX 0.15287 -0.02413 -0.00179 0.02579 -0.02417 43 1PY 0.00549 0.00246 0.24710 -0.00366 0.01086 44 1PZ -0.11706 0.03556 0.00778 -0.03050 -0.00463 45 18 H 1S 0.07423 0.06296 0.06767 0.17483 -0.08043 46 19 H 1S 0.07357 0.05862 -0.06852 0.16085 -0.05622 47 20 H 1S 0.09831 -0.04638 0.00232 -0.16473 0.11455 48 21 H 1S 0.10440 -0.03279 0.00220 -0.17575 0.09176 49 22 O 1S 0.46441 -0.12841 0.62703 -0.08273 0.08756 50 1PX 0.06580 0.03502 0.05954 0.18003 -0.13032 51 1PY -0.20911 0.04973 -0.08946 0.05952 -0.04696 52 1PZ -0.03669 -0.00833 -0.03290 -0.14825 0.07820 53 23 O 1S 0.47190 -0.15173 -0.61958 -0.06805 0.05517 54 1PX 0.06024 0.03201 -0.05856 0.17359 -0.11481 55 1PY 0.21425 -0.05115 -0.08772 -0.03971 0.03045 56 1PZ -0.02369 -0.00983 0.02998 -0.14891 0.07460 6 7 8 9 10 O O O O O Eigenvalues -- -0.95023 -0.87161 -0.80398 -0.79248 -0.76320 1 1 C 1S 0.26470 -0.02740 -0.17556 0.23999 -0.20887 2 1PX 0.03865 -0.01851 -0.01959 -0.02055 0.09573 3 1PY -0.15150 -0.00110 0.12899 -0.14624 -0.21580 4 1PZ -0.10238 -0.00117 0.02428 -0.01200 -0.21895 5 2 C 1S 0.44630 -0.02075 -0.10858 0.01243 0.35697 6 1PX -0.00756 -0.02229 0.03064 -0.18351 -0.01146 7 1PY -0.01128 0.00118 0.00424 -0.00423 -0.14071 8 1PZ 0.03612 -0.02073 -0.14732 0.21100 -0.04058 9 3 C 1S 0.18559 -0.04491 0.09048 -0.34100 -0.14699 10 1PX -0.06330 -0.02528 0.00558 -0.02893 -0.15434 11 1PY -0.15539 -0.00844 -0.03639 0.19137 -0.16367 12 1PZ 0.05093 -0.01743 -0.04366 0.02926 0.11067 13 4 C 1S -0.29001 -0.05141 -0.07792 0.35128 -0.13713 14 1PX 0.05683 -0.02555 0.00758 0.02628 -0.16486 15 1PY -0.12737 0.00440 -0.05266 0.18490 0.14864 16 1PZ -0.05558 -0.01859 0.03408 -0.01842 0.12260 17 5 C 1S -0.44417 -0.02973 0.07881 -0.03415 0.36068 18 1PX -0.03300 -0.02495 -0.02344 0.18817 -0.01239 19 1PY -0.01371 -0.00394 -0.02564 0.01412 0.14233 20 1PZ -0.01168 -0.02483 0.15403 -0.20383 -0.02965 21 6 C 1S -0.20548 -0.03303 0.19518 -0.23021 -0.20959 22 1PX -0.03486 -0.02043 0.00505 0.03189 0.07931 23 1PY -0.17255 -0.00452 0.11097 -0.15617 0.23694 24 1PZ 0.08991 0.00047 -0.00294 0.01167 -0.20262 25 7 H 1S 0.11482 -0.00666 -0.10338 0.15223 -0.14843 26 8 H 1S 0.21043 -0.00791 -0.03683 0.00263 0.25095 27 9 H 1S 0.08571 -0.03371 0.04217 -0.19500 -0.09997 28 10 H 1S -0.13651 -0.03769 -0.03401 0.20086 -0.09195 29 11 H 1S -0.20870 -0.01359 0.01232 -0.01964 0.25108 30 12 H 1S -0.08953 -0.00873 0.11418 -0.14651 -0.14879 31 13 H 1S -0.13406 -0.00765 -0.07139 0.20496 -0.08687 32 14 H 1S 0.09007 -0.00422 0.07704 -0.19906 -0.08920 33 15 C 1S -0.00280 0.23344 -0.31618 -0.13849 -0.04651 34 1PX -0.04804 0.12874 0.01275 0.01728 0.05705 35 1PY -0.07048 -0.21121 -0.23087 -0.10037 0.06033 36 1PZ -0.00958 -0.10825 0.02799 -0.01443 0.02283 37 16 C 1S 0.13856 0.23309 0.32201 0.14316 -0.01457 38 1PX 0.04354 0.12578 -0.00539 -0.01474 0.05016 39 1PY -0.03467 0.22210 -0.22286 -0.09815 -0.08357 40 1PZ -0.00759 -0.08999 -0.04156 0.00077 0.01160 41 17 C 1S -0.07611 0.45912 -0.00010 0.00109 0.04530 42 1PX 0.00695 -0.10013 -0.00339 -0.00360 -0.02899 43 1PY 0.06256 -0.00707 0.25779 0.13376 0.01513 44 1PZ -0.00260 0.08098 0.01054 0.00224 0.01320 45 18 H 1S -0.04643 0.08833 -0.25013 -0.08625 0.01675 46 19 H 1S 0.09933 0.08818 0.24942 0.08904 0.04245 47 20 H 1S -0.03641 0.24346 -0.00037 0.00182 0.03526 48 21 H 1S -0.03504 0.24156 0.00098 -0.00162 0.01844 49 22 O 1S 0.07596 -0.37195 0.10569 0.06003 0.03338 50 1PX -0.01017 -0.10651 -0.27143 -0.15212 -0.03373 51 1PY -0.00948 -0.17350 -0.07083 -0.03576 0.02548 52 1PZ -0.00891 0.07810 0.21234 0.09477 0.04373 53 23 O 1S -0.10241 -0.36626 -0.11429 -0.06030 0.02538 54 1PX 0.08583 -0.11176 0.27585 0.14851 -0.00026 55 1PY -0.02814 0.16546 -0.04499 -0.02242 -0.03470 56 1PZ -0.05137 0.09319 -0.21912 -0.10190 0.01184 11 12 13 14 15 O O O O O Eigenvalues -- -0.65943 -0.63342 -0.62353 -0.59916 -0.58267 1 1 C 1S -0.05423 -0.00405 -0.03489 0.22130 -0.00702 2 1PX 0.11362 -0.14617 0.02967 -0.05391 0.07456 3 1PY 0.03692 -0.13855 0.16269 -0.12179 -0.04933 4 1PZ -0.15272 0.12069 -0.17229 0.14184 -0.01846 5 2 C 1S 0.03673 0.01395 -0.05650 -0.21525 -0.01935 6 1PX 0.05939 -0.06553 -0.03727 0.02791 0.06286 7 1PY 0.12828 -0.19868 0.25544 0.17097 0.01301 8 1PZ 0.05832 -0.03728 -0.04647 0.14060 0.11552 9 3 C 1S 0.00181 0.01468 -0.00077 0.17688 0.00987 10 1PX 0.00477 0.07205 -0.17138 0.17236 0.25855 11 1PY 0.05219 -0.07096 0.12437 -0.05668 0.01135 12 1PZ 0.16957 -0.13744 0.02724 -0.09604 0.24298 13 4 C 1S 0.01198 0.01704 -0.01226 -0.17574 -0.00220 14 1PX 0.01286 0.06717 -0.17218 -0.18092 0.24812 15 1PY -0.06186 0.08818 -0.14185 -0.07507 -0.01968 16 1PZ 0.16346 -0.13288 0.01905 0.06738 0.24463 17 5 C 1S 0.02888 0.01335 -0.04325 0.21867 -0.01027 18 1PX 0.07105 -0.08251 -0.02425 -0.04457 0.05133 19 1PY -0.13798 0.19439 -0.23987 0.18293 0.00864 20 1PZ 0.05669 -0.03009 -0.08046 -0.13270 0.10589 21 6 C 1S -0.04641 -0.01139 -0.05548 -0.21912 -0.02380 22 1PX 0.11382 -0.15734 0.04182 0.05761 0.06964 23 1PY -0.01360 0.11322 -0.15821 -0.10790 0.04862 24 1PZ -0.15396 0.12825 -0.19147 -0.14581 -0.02159 25 7 H 1S -0.14208 0.14787 -0.15729 0.23721 -0.01600 26 8 H 1S -0.07846 0.14102 -0.18264 -0.24128 -0.03386 27 9 H 1S 0.02265 0.04044 -0.12534 0.18104 0.21075 28 10 H 1S 0.03368 0.03808 -0.13466 -0.18990 0.20117 29 11 H 1S -0.09019 0.14025 -0.16616 0.24544 -0.00816 30 12 H 1S -0.13639 0.14299 -0.17397 -0.23340 -0.02921 31 13 H 1S -0.11933 0.10455 -0.04317 -0.13268 -0.17854 32 14 H 1S -0.12554 0.10028 -0.03122 0.14352 -0.17607 33 15 C 1S -0.06601 -0.02656 0.02440 0.03339 0.04765 34 1PX -0.13096 0.00645 0.16206 0.11048 -0.17354 35 1PY -0.27270 -0.04250 0.07559 0.02819 0.15626 36 1PZ 0.17086 0.19546 0.07983 -0.05325 0.05662 37 16 C 1S -0.06747 -0.02559 0.02074 -0.04562 0.04552 38 1PX -0.13595 0.00314 0.16807 -0.11276 -0.17429 39 1PY 0.25718 0.02551 -0.07990 0.03238 -0.16079 40 1PZ 0.18920 0.19510 0.07056 0.07060 0.05053 41 17 C 1S -0.09825 -0.01061 0.02682 -0.00325 0.12743 42 1PX 0.22867 0.32229 0.11968 -0.00203 -0.20356 43 1PY 0.00590 -0.00288 -0.01219 0.15552 -0.00983 44 1PZ -0.14635 0.30475 0.35327 -0.02299 0.28787 45 18 H 1S -0.26207 -0.09102 0.05593 0.09048 0.02342 46 19 H 1S -0.26199 -0.08607 0.06247 -0.10902 0.01331 47 20 H 1S -0.16452 -0.26844 -0.13112 0.00398 0.14291 48 21 H 1S -0.13692 0.22113 0.24948 -0.02216 0.24825 49 22 O 1S -0.15362 -0.08204 0.08681 -0.02919 -0.07716 50 1PX 0.05711 0.23228 0.11886 -0.14123 0.25713 51 1PY -0.27291 -0.09483 0.14313 -0.05734 0.09542 52 1PZ -0.00200 0.20367 0.21867 0.10593 -0.14426 53 23 O 1S -0.15454 -0.08057 0.08729 0.01699 -0.07747 54 1PX 0.04515 0.23502 0.12246 0.12477 0.26341 55 1PY 0.27601 0.08517 -0.15807 -0.01601 -0.07721 56 1PZ 0.02234 0.20093 0.21272 -0.11824 -0.16089 16 17 18 19 20 O O O O O Eigenvalues -- -0.56879 -0.55655 -0.53149 -0.50791 -0.49833 1 1 C 1S -0.09270 -0.00030 -0.00633 0.02868 0.02881 2 1PX 0.07096 0.05064 0.03676 0.17413 0.07724 3 1PY 0.06424 -0.05369 -0.29073 0.04282 0.10769 4 1PZ -0.08851 0.07280 -0.25768 -0.24992 -0.09224 5 2 C 1S 0.11830 -0.01485 -0.01793 0.07203 -0.02415 6 1PX 0.06786 0.09345 -0.26333 0.08224 -0.04495 7 1PY -0.04643 -0.03506 0.00847 0.41903 -0.03010 8 1PZ -0.01038 0.06301 0.31187 0.11890 0.07375 9 3 C 1S -0.03156 -0.01394 -0.00794 0.03372 -0.04481 10 1PX -0.03062 0.22165 0.19296 -0.06756 0.11797 11 1PY -0.00124 -0.05030 0.27235 0.00377 -0.09129 12 1PZ 0.11714 0.23764 -0.20494 0.20232 -0.10467 13 4 C 1S 0.03137 -0.02184 -0.00776 -0.03741 -0.03954 14 1PX 0.01666 0.20499 0.21072 0.07359 0.10486 15 1PY 0.01115 0.04013 -0.24063 0.02483 0.10298 16 1PZ -0.11272 0.24619 -0.23194 -0.20922 -0.05236 17 5 C 1S -0.11943 -0.00876 -0.02213 -0.07250 -0.01305 18 1PX -0.05920 0.08509 -0.26834 -0.11187 -0.02124 19 1PY -0.05915 0.04416 -0.05199 0.41611 -0.04779 20 1PZ -0.01175 0.06157 0.30402 -0.07856 0.09437 21 6 C 1S 0.09415 -0.00621 -0.00116 -0.02443 0.03521 22 1PX -0.07618 0.04844 0.00374 -0.15599 0.11509 23 1PY 0.03171 0.04949 0.31239 0.00663 -0.09488 24 1PZ 0.09632 0.07049 -0.23055 0.24698 -0.14062 25 7 H 1S -0.13742 0.04040 -0.04324 -0.19210 -0.10409 26 8 H 1S 0.08419 0.00227 -0.03139 -0.29000 0.01050 27 9 H 1S -0.01200 0.19561 0.01952 0.01299 0.05453 28 10 H 1S 0.00158 0.18720 0.01275 -0.01829 0.05953 29 11 H 1S -0.08914 0.01217 -0.03356 0.28745 -0.03873 30 12 H 1S 0.13450 0.03301 -0.03297 0.18193 -0.13446 31 13 H 1S 0.10253 -0.16721 0.07241 0.12640 0.04990 32 14 H 1S -0.10365 -0.16478 0.06359 -0.11923 0.07499 33 15 C 1S 0.17638 0.06909 0.02100 -0.06551 -0.03775 34 1PX 0.20599 0.18794 0.05708 -0.00991 -0.03053 35 1PY 0.12790 -0.14686 -0.05493 0.01352 0.37118 36 1PZ -0.20376 -0.21380 0.00316 0.00533 -0.15948 37 16 C 1S -0.17700 0.06704 0.01274 0.05503 -0.05103 38 1PX -0.21321 0.18281 0.05068 0.00948 -0.01831 39 1PY 0.10527 0.16874 0.05868 -0.05278 -0.35395 40 1PZ 0.21122 -0.19186 0.00840 -0.03926 -0.18174 41 17 C 1S 0.00022 -0.09125 -0.01620 0.00483 0.06611 42 1PX -0.00506 0.23254 -0.05440 0.03993 0.35097 43 1PY 0.33173 0.00710 0.00803 -0.07408 0.01980 44 1PZ 0.02007 0.05348 -0.02943 -0.02057 -0.09742 45 18 H 1S 0.30032 0.08235 -0.00898 -0.01562 0.24104 46 19 H 1S -0.30103 0.07294 -0.01615 0.05993 0.23060 47 20 H 1S -0.00140 -0.22183 0.03794 -0.02187 -0.20341 48 21 H 1S 0.00579 0.00798 -0.03946 -0.00669 -0.00910 49 22 O 1S -0.07792 0.14349 0.03306 0.02633 -0.12323 50 1PX -0.26236 -0.22999 -0.04432 0.02479 -0.00878 51 1PY -0.12333 0.07873 0.05080 0.07410 -0.29917 52 1PZ 0.17922 0.23877 0.05030 0.01925 -0.03203 53 23 O 1S 0.07759 0.14802 0.04070 -0.05191 -0.10877 54 1PX 0.27040 -0.21215 -0.04059 -0.03647 -0.01495 55 1PY -0.10854 -0.10799 -0.06811 0.13892 0.26056 56 1PZ -0.18883 0.23529 0.03456 -0.01045 -0.00870 21 22 23 24 25 O O O O O Eigenvalues -- -0.49172 -0.48448 -0.46391 -0.46205 -0.44495 1 1 C 1S 0.04702 -0.01571 -0.02904 -0.01014 0.02947 2 1PX 0.08779 -0.02657 -0.09041 -0.20868 -0.02182 3 1PY 0.27351 -0.00875 0.06627 0.09630 0.00392 4 1PZ -0.15385 0.02071 0.05284 -0.09130 -0.01230 5 2 C 1S -0.00827 -0.00603 -0.02103 -0.00912 0.03150 6 1PX -0.02580 -0.02198 0.02597 -0.20185 -0.03079 7 1PY -0.03021 -0.06529 -0.14582 0.06326 0.07185 8 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-0.102221 6 C -0.176019 7 H 0.142669 8 H 0.133791 9 H 0.142477 10 H 0.143014 11 H 0.133762 12 H 0.143569 13 H 0.129131 14 H 0.129049 15 C -0.003183 16 C -0.007265 17 C 0.211982 18 H 0.182514 19 H 0.183455 20 H 0.127269 21 H 0.126435 22 O -0.422270 23 O -0.415763 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.018964 2 C 0.016526 3 C 0.011739 4 C 0.008434 5 C 0.031542 6 C -0.032450 15 C 0.179331 16 C 0.176190 17 C 0.465686 22 O -0.422270 23 O -0.415763 APT charges: 1 1 C -0.161633 2 C -0.117265 3 C -0.259787 4 C -0.263711 5 C -0.102221 6 C -0.176019 7 H 0.142669 8 H 0.133791 9 H 0.142477 10 H 0.143014 11 H 0.133762 12 H 0.143569 13 H 0.129131 14 H 0.129049 15 C -0.003183 16 C -0.007265 17 C 0.211982 18 H 0.182514 19 H 0.183455 20 H 0.127269 21 H 0.126435 22 O -0.422270 23 O -0.415763 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.018964 2 C 0.016526 3 C 0.011739 4 C 0.008434 5 C 0.031542 6 C -0.032450 15 C 0.179331 16 C 0.176190 17 C 0.465686 22 O -0.422270 23 O -0.415763 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1224 Y= 0.0554 Z= -0.8067 Tot= 1.3833 N-N= 3.814771443474D+02 E-N=-6.866770870215D+02 KE=-3.753045717571D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168477 -1.025179 2 O -1.086630 -1.119000 3 O -1.058433 -0.868193 4 O -0.966236 -0.959960 5 O -0.954440 -0.980750 6 O -0.950232 -0.986333 7 O -0.871607 -0.802414 8 O -0.803977 -0.753747 9 O -0.792484 -0.803866 10 O -0.763202 -0.793396 11 O -0.659433 -0.634233 12 O -0.633425 -0.604924 13 O -0.623531 -0.607197 14 O -0.599164 -0.641572 15 O -0.582670 -0.546988 16 O -0.568787 -0.540216 17 O -0.556550 -0.511165 18 O -0.531488 -0.501077 19 O -0.507908 -0.531760 20 O -0.498334 -0.470665 21 O -0.491723 -0.502000 22 O -0.484480 -0.335924 23 O -0.463913 -0.442602 24 O -0.462047 -0.448793 25 O -0.444951 -0.394347 26 O -0.431222 -0.452461 27 O -0.423008 -0.446308 28 O -0.391702 -0.396916 29 O -0.314493 -0.370239 30 O -0.301022 -0.293005 31 V 0.017202 -0.302953 32 V 0.029127 -0.278198 33 V 0.060753 -0.189307 34 V 0.082682 -0.150071 35 V 0.085678 -0.260296 36 V 0.111391 -0.134144 37 V 0.143491 -0.214740 38 V 0.148589 -0.228505 39 V 0.162927 -0.115072 40 V 0.171779 -0.222048 41 V 0.172957 -0.205654 42 V 0.182110 -0.201793 43 V 0.184051 -0.270850 44 V 0.188891 -0.272414 45 V 0.191360 -0.245197 46 V 0.206128 -0.225529 47 V 0.208419 -0.236330 48 V 0.209790 -0.251362 49 V 0.212630 -0.248827 50 V 0.217329 -0.270195 51 V 0.220743 -0.266931 52 V 0.226539 -0.261841 53 V 0.230733 -0.255796 54 V 0.234687 -0.242214 55 V 0.241039 -0.239000 56 V 0.241825 -0.216245 Total kinetic energy from orbitals=-3.753045717571D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 47.144 -0.214 80.702 -11.422 1.067 62.550 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 0.000002717 0.000004159 -0.000021935 2 6 0.015782139 -0.006617416 0.011675309 3 6 -0.000010061 0.000032267 -0.000001355 4 6 -0.000007032 -0.000042713 0.000006734 5 6 0.018561900 0.007275938 0.014947526 6 6 0.000008192 -0.000016496 -0.000027173 7 1 0.000006595 0.000005775 -0.000000728 8 1 -0.000001267 0.000016388 0.000001276 9 1 0.000012484 -0.000004681 0.000012389 10 1 0.000004234 0.000003014 -0.000003986 11 1 -0.000002263 -0.000009366 -0.000002609 12 1 -0.000003041 -0.000004175 0.000003278 13 1 0.000006815 0.000021277 -0.000011453 14 1 -0.000000478 -0.000001674 0.000008983 15 6 -0.018619395 -0.007263567 -0.014930740 16 6 -0.015757936 0.006634131 -0.011689576 17 6 0.000017545 -0.000038636 -0.000006411 18 1 0.000012023 -0.000018197 0.000010678 19 1 -0.000004485 0.000000308 0.000017183 20 1 -0.000007041 0.000005017 -0.000002074 21 1 -0.000004591 0.000004808 -0.000001715 22 8 0.000024717 -0.000000955 -0.000008634 23 8 -0.000021771 0.000014794 0.000025034 ------------------------------------------------------------------- Cartesian Forces: Max 0.018619395 RMS 0.005518665 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.020545436 RMS 0.002071964 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 --- -0.01045 0.00077 0.00254 0.00474 0.00512 Eigenvalues --- 0.00662 0.00853 0.00925 0.01096 0.01404 Eigenvalues --- 0.01450 0.01691 0.01764 0.02164 0.02264 Eigenvalues --- 0.02331 0.02471 0.02687 0.02898 0.03067 Eigenvalues --- 0.03362 0.03965 0.04372 0.04832 0.05094 Eigenvalues --- 0.05199 0.05483 0.05709 0.06808 0.06931 Eigenvalues --- 0.07150 0.07822 0.08524 0.08898 0.09996 Eigenvalues --- 0.10193 0.10383 0.10494 0.12683 0.19060 Eigenvalues --- 0.21275 0.22248 0.22770 0.23892 0.24065 Eigenvalues --- 0.24677 0.25111 0.25167 0.26299 0.26788 Eigenvalues --- 0.26904 0.27506 0.28105 0.28569 0.30756 Eigenvalues --- 0.32350 0.32445 0.35693 0.37172 0.42152 Eigenvalues --- 0.55053 0.55500 0.62632 Eigenvectors required to have negative eigenvalues: R6 R15 D79 D77 D73 1 0.48278 0.44812 0.20958 -0.20509 0.17850 D75 R16 D90 D87 D82 1 -0.17073 0.15723 -0.14702 0.14690 0.14529 RFO step: Lambda0=1.657895895D-02 Lambda=-6.20385811D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.628 Iteration 1 RMS(Cart)= 0.02893872 RMS(Int)= 0.00157263 Iteration 2 RMS(Cart)= 0.00133776 RMS(Int)= 0.00087071 Iteration 3 RMS(Cart)= 0.00000229 RMS(Int)= 0.00087071 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00087071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57023 0.00055 0.00000 0.02034 0.02080 2.59102 R2 2.72057 0.00122 0.00000 -0.02529 -0.02473 2.69584 R3 2.05351 -0.00001 0.00000 -0.00049 -0.00049 2.05303 R4 2.84731 0.00043 0.00000 0.00322 0.00334 2.85065 R5 2.05883 -0.00002 0.00000 -0.00131 -0.00131 2.05752 R6 4.33980 0.02055 0.00000 -0.12799 -0.12795 4.21185 R7 2.91338 0.00070 0.00000 0.00260 0.00307 2.91645 R8 2.10165 0.00002 0.00000 -0.00084 -0.00084 2.10081 R9 2.09065 -0.00001 0.00000 -0.00155 -0.00155 2.08910 R10 2.85165 -0.00065 0.00000 0.00471 0.00415 2.85580 R11 2.10175 0.00000 0.00000 -0.00155 -0.00155 2.10020 R12 2.08979 0.00046 0.00000 -0.00085 -0.00084 2.08895 R13 2.57571 0.00058 0.00000 0.02296 0.02303 2.59873 R14 2.06100 -0.00104 0.00000 -0.00106 -0.00122 2.05978 R15 4.15740 0.01394 0.00000 -0.15486 -0.15659 4.00080 R16 4.36667 0.00562 0.00000 0.00486 0.00493 4.37160 R17 2.05231 0.00000 0.00000 -0.00084 -0.00084 2.05147 R18 4.42186 0.00310 0.00000 0.00127 0.00160 4.42346 R19 4.23949 0.00163 0.00000 0.09203 0.09294 4.33243 R20 2.58918 -0.00159 0.00000 0.02229 0.02215 2.61133 R21 2.02487 -0.00022 0.00000 0.00131 0.00186 2.02673 R22 2.67070 0.00021 0.00000 0.00482 0.00517 2.67587 R23 2.02066 -0.00001 0.00000 0.00285 0.00285 2.02351 R24 2.66171 0.00007 0.00000 -0.00168 -0.00143 2.66028 R25 2.07328 0.00001 0.00000 -0.00013 -0.00013 2.07315 R26 2.07434 0.00000 0.00000 0.00050 0.00050 2.07485 R27 2.74724 -0.00029 0.00000 -0.00337 -0.00406 2.74318 R28 2.75065 -0.00040 0.00000 -0.00067 -0.00142 2.74923 A1 2.07330 0.00023 0.00000 -0.00882 -0.00962 2.06368 A2 2.12475 -0.00013 0.00000 -0.00624 -0.00589 2.11886 A3 2.06791 -0.00006 0.00000 0.01318 0.01356 2.08147 A4 2.12896 -0.00065 0.00000 -0.02148 -0.02424 2.10473 A5 2.11200 0.00041 0.00000 -0.00496 -0.00536 2.10663 A6 1.62964 0.00088 0.00000 0.05356 0.05458 1.68422 A7 2.00989 0.00024 0.00000 0.00653 0.00648 2.01636 A8 1.60379 -0.00056 0.00000 0.02810 0.02856 1.63235 A9 1.71756 -0.00042 0.00000 -0.01101 -0.01141 1.70615 A10 1.98156 0.00027 0.00000 -0.00964 -0.01093 1.97063 A11 1.87216 0.00015 0.00000 0.00161 0.00212 1.87427 A12 1.93834 -0.00032 0.00000 0.00281 0.00307 1.94141 A13 1.90425 -0.00037 0.00000 -0.00130 -0.00129 1.90296 A14 1.92487 0.00021 0.00000 0.00457 0.00532 1.93019 A15 1.83582 0.00004 0.00000 0.00271 0.00251 1.83833 A16 1.98102 0.00059 0.00000 -0.01051 -0.01089 1.97013 A17 1.90429 -0.00028 0.00000 0.00015 0.00014 1.90443 A18 1.92462 0.00037 0.00000 0.00489 0.00527 1.92988 A19 1.86902 -0.00028 0.00000 0.00252 0.00250 1.87152 A20 1.94130 -0.00070 0.00000 -0.00051 -0.00067 1.94063 A21 1.83672 0.00026 0.00000 0.00454 0.00472 1.84143 A22 2.11768 -0.00043 0.00000 -0.02320 -0.02572 2.09197 A23 2.01009 0.00030 0.00000 0.00323 0.00237 2.01246 A24 1.63636 -0.00043 0.00000 0.02647 0.02667 1.66303 A25 1.46803 0.00007 0.00000 0.02372 0.02411 1.49215 A26 2.10817 0.00046 0.00000 -0.00701 -0.00761 2.10056 A27 1.67305 0.00081 0.00000 0.05361 0.05490 1.72795 A28 2.13931 -0.00013 0.00000 0.05910 0.05920 2.19851 A29 1.68946 -0.00149 0.00000 0.00074 0.00011 1.68957 A30 2.06853 0.00025 0.00000 -0.01011 -0.01132 2.05720 A31 2.07049 -0.00014 0.00000 0.01396 0.01448 2.08497 A32 2.12519 -0.00010 0.00000 -0.00631 -0.00573 2.11946 A33 1.70122 0.00155 0.00000 -0.01001 -0.01019 1.69103 A34 1.89089 0.00161 0.00000 0.01369 0.01380 1.90468 A35 1.74656 0.00064 0.00000 0.02253 0.02247 1.76903 A36 2.34774 0.00096 0.00000 -0.02556 -0.02960 2.31814 A37 1.91493 -0.00037 0.00000 -0.00881 -0.00957 1.90536 A38 1.94974 0.00001 0.00000 -0.01227 -0.01564 1.93410 A39 1.87182 -0.00310 0.00000 -0.00931 -0.01016 1.86166 A40 1.37581 0.00117 0.00000 0.10314 0.10520 1.48101 A41 1.74773 0.00160 0.00000 0.01755 0.01790 1.76563 A42 2.36407 0.00004 0.00000 -0.02983 -0.03349 2.33058 A43 1.92074 0.00049 0.00000 -0.00183 -0.00203 1.91871 A44 1.95709 -0.00030 0.00000 -0.00498 -0.00943 1.94766 A45 2.03129 -0.00001 0.00000 -0.00036 -0.00037 2.03092 A46 1.88836 0.00030 0.00000 0.00002 0.00016 1.88852 A47 1.88870 0.00017 0.00000 -0.00026 -0.00018 1.88852 A48 1.89725 -0.00014 0.00000 0.00125 0.00143 1.89868 A49 1.89332 0.00002 0.00000 -0.00069 -0.00043 1.89289 A50 1.85752 -0.00038 0.00000 0.00007 -0.00067 1.85685 A51 0.99287 -0.00125 0.00000 -0.01090 -0.01125 0.98161 A52 1.14813 -0.00133 0.00000 -0.01002 -0.01087 1.13726 A53 1.56563 0.00366 0.00000 -0.07664 -0.07706 1.48858 A54 1.85602 0.00239 0.00000 -0.05944 -0.06050 1.79552 A55 1.86275 0.00034 0.00000 0.00426 0.00492 1.86767 A56 1.86299 -0.00006 0.00000 0.00267 0.00312 1.86611 D1 0.49381 -0.00041 0.00000 0.09385 0.09324 0.58706 D2 -2.93141 -0.00037 0.00000 0.00947 0.00960 -2.92181 D3 -1.15280 -0.00024 0.00000 0.02910 0.02933 -1.12346 D4 -2.84923 -0.00018 0.00000 0.08449 0.08393 -2.76530 D5 0.00873 -0.00014 0.00000 0.00011 0.00028 0.00902 D6 1.78735 0.00000 0.00000 0.01975 0.02001 1.80736 D7 0.01401 0.00003 0.00000 0.00635 0.00628 0.02029 D8 2.95127 0.00005 0.00000 -0.00749 -0.00768 2.94359 D9 -2.93275 -0.00019 0.00000 0.01756 0.01759 -2.91516 D10 0.00451 -0.00017 0.00000 0.00372 0.00363 0.00813 D11 -0.45994 0.00019 0.00000 -0.09633 -0.09574 -0.55567 D12 1.64515 -0.00001 0.00000 -0.10282 -0.10262 1.54253 D13 -2.64083 -0.00004 0.00000 -0.09724 -0.09683 -2.73766 D14 2.94985 0.00011 0.00000 -0.01512 -0.01473 2.93512 D15 -1.22825 -0.00008 0.00000 -0.02161 -0.02161 -1.24986 D16 0.76895 -0.00012 0.00000 -0.01602 -0.01582 0.75314 D17 1.20096 0.00082 0.00000 -0.01724 -0.01687 1.18409 D18 -2.97714 0.00062 0.00000 -0.02373 -0.02375 -3.00089 D19 -0.97994 0.00059 0.00000 -0.01814 -0.01796 -0.99789 D20 1.02502 -0.00065 0.00000 -0.01977 -0.01990 1.00512 D21 -2.91294 -0.00041 0.00000 -0.02640 -0.02602 -2.93896 D22 -0.97943 -0.00081 0.00000 -0.02204 -0.02170 -1.00113 D23 -1.10767 -0.00002 0.00000 -0.00481 -0.00510 -1.11277 D24 1.23756 0.00022 0.00000 -0.01143 -0.01122 1.22634 D25 -3.11211 -0.00018 0.00000 -0.00707 -0.00690 -3.11902 D26 -3.12833 -0.00011 0.00000 -0.01532 -0.01548 3.13938 D27 -0.78311 0.00012 0.00000 -0.02195 -0.02160 -0.80470 D28 1.15041 -0.00028 0.00000 -0.01758 -0.01727 1.13313 D29 -0.03144 0.00023 0.00000 0.00791 0.00803 -0.02341 D30 2.05117 0.00006 0.00000 0.00446 0.00434 2.05550 D31 -2.22287 0.00042 0.00000 0.01272 0.01305 -2.20982 D32 -2.11833 0.00012 0.00000 0.01299 0.01323 -2.10510 D33 -0.03573 -0.00004 0.00000 0.00954 0.00954 -0.02619 D34 1.97342 0.00031 0.00000 0.01780 0.01825 1.99167 D35 2.15667 0.00017 0.00000 0.00794 0.00798 2.16466 D36 -2.04391 0.00000 0.00000 0.00448 0.00429 -2.03962 D37 -0.03476 0.00036 0.00000 0.01275 0.01300 -0.02176 D38 0.51695 -0.00052 0.00000 0.08563 0.08480 0.60175 D39 -2.94772 0.00069 0.00000 -0.00471 -0.00493 -2.95265 D40 -1.21427 -0.00114 0.00000 0.00947 0.00869 -1.20558 D41 -1.66141 -0.00028 0.00000 0.00524 0.00558 -1.65584 D42 -1.58570 -0.00035 0.00000 0.09015 0.08956 -1.49614 D43 1.23281 0.00086 0.00000 -0.00019 -0.00017 1.23264 D44 2.96627 -0.00096 0.00000 0.01399 0.01345 2.97972 D45 2.51912 -0.00011 0.00000 0.00977 0.01034 2.52946 D46 2.69946 -0.00013 0.00000 0.08358 0.08287 2.78233 D47 -0.76521 0.00108 0.00000 -0.00676 -0.00686 -0.77207 D48 0.96824 -0.00075 0.00000 0.00742 0.00676 0.97500 D49 0.52109 0.00011 0.00000 0.00319 0.00365 0.52475 D50 1.67343 -0.00026 0.00000 -0.00209 -0.00285 1.67058 D51 -0.54034 -0.00078 0.00000 0.00834 0.00792 -0.53242 D52 -2.55840 -0.00026 0.00000 0.00306 0.00264 -2.55576 D53 -0.53101 0.00041 0.00000 -0.09794 -0.09718 -0.62819 D54 2.82163 0.00038 0.00000 -0.08610 -0.08538 2.73625 D55 2.95165 -0.00083 0.00000 -0.00420 -0.00446 2.94718 D56 0.02110 -0.00085 0.00000 0.00764 0.00734 0.02844 D57 1.17982 0.00032 0.00000 -0.03721 -0.03739 1.14244 D58 -1.75073 0.00030 0.00000 -0.02537 -0.02558 -1.77631 D59 1.28881 0.00005 0.00000 -0.03627 -0.03662 1.25219 D60 -1.64174 0.00003 0.00000 -0.02443 -0.02481 -1.66656 D61 1.13336 -0.00020 0.00000 -0.00469 -0.00379 1.12956 D62 3.13746 0.00024 0.00000 0.00039 0.00095 3.13841 D63 -0.99678 0.00019 0.00000 0.00698 0.00762 -0.98916 D64 1.00733 0.00063 0.00000 0.01206 0.01236 1.01969 D65 -3.12670 -0.00016 0.00000 0.00305 0.00321 -3.12349 D66 -1.12260 0.00028 0.00000 0.00813 0.00796 -1.11464 D67 -0.27661 -0.00031 0.00000 0.00262 0.00228 -0.27433 D68 -2.43516 0.00020 0.00000 -0.00338 -0.00422 -2.43938 D69 0.38318 0.00035 0.00000 -0.00244 -0.00213 0.38105 D70 0.89499 -0.00011 0.00000 -0.00045 0.00020 0.89519 D71 -0.53758 -0.00268 0.00000 0.06214 0.06195 -0.47564 D72 -0.01669 0.00029 0.00000 0.00636 0.00604 -0.01064 D73 -1.61367 0.00174 0.00000 -0.12513 -0.12370 -1.73737 D74 1.86877 0.00086 0.00000 0.02127 0.02084 1.88961 D75 1.67709 -0.00277 0.00000 0.11848 0.11736 1.79445 D76 0.08011 -0.00132 0.00000 -0.01301 -0.01238 0.06773 D77 -2.72064 -0.00221 0.00000 0.13339 0.13216 -2.58847 D78 -1.90741 -0.00106 0.00000 -0.02234 -0.02230 -1.92971 D79 2.77879 0.00038 0.00000 -0.15383 -0.15204 2.62675 D80 -0.02195 -0.00050 0.00000 -0.00743 -0.00750 -0.02945 D81 -2.22697 0.00148 0.00000 -0.08961 -0.08890 -2.31587 D82 -1.09954 0.00093 0.00000 -0.11659 -0.11366 -1.21319 D83 1.36383 -0.00019 0.00000 0.05268 0.05140 1.41524 D84 2.49126 -0.00074 0.00000 0.02569 0.02665 2.51791 D85 -1.90740 -0.00177 0.00000 0.00197 0.00230 -1.90510 D86 0.07833 0.00020 0.00000 0.02477 0.02491 0.10324 D87 2.88475 0.00178 0.00000 -0.08569 -0.08633 2.79842 D88 1.92334 -0.00195 0.00000 -0.01564 -0.01643 1.90692 D89 -0.04362 0.00060 0.00000 -0.01284 -0.01277 -0.05639 D90 -2.92926 -0.00009 0.00000 0.10258 0.10360 -2.82567 D91 -2.12855 0.00003 0.00000 -0.03188 -0.03186 -2.16041 D92 1.93389 -0.00007 0.00000 -0.03227 -0.03247 1.90142 D93 -0.10222 0.00018 0.00000 -0.03213 -0.03233 -0.13455 D94 2.11567 -0.00026 0.00000 0.02753 0.02741 2.14308 D95 -1.94917 -0.00014 0.00000 0.02646 0.02654 -1.92263 D96 0.08956 -0.00049 0.00000 0.02760 0.02765 0.11721 Item Value Threshold Converged? Maximum Force 0.020545 0.000450 NO RMS Force 0.002072 0.000300 NO Maximum Displacement 0.134573 0.001800 NO RMS Displacement 0.029408 0.001200 NO Predicted change in Energy= 6.255027D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.883203 1.451003 0.018086 2 6 0 -0.467040 0.857510 -1.145751 3 6 0 0.578859 1.514954 -2.011449 4 6 0 0.525917 3.056208 -1.951771 5 6 0 -0.583013 3.572107 -1.064126 6 6 0 -0.933124 2.875799 0.068892 7 1 0 -1.350112 0.874673 0.811897 8 1 0 -0.603810 -0.210896 -1.304727 9 1 0 1.572691 1.172104 -1.650022 10 1 0 1.483917 3.437494 -1.537018 11 1 0 -0.776399 4.642485 -1.134605 12 1 0 -1.429362 3.363273 0.902331 13 1 0 0.454087 3.482125 -2.969315 14 1 0 0.511244 1.163805 -3.057517 15 6 0 -2.156690 2.948597 -2.335752 16 6 0 -2.158776 1.568771 -2.410568 17 6 0 -3.943519 2.183279 -1.096214 18 1 0 -1.826352 3.714678 -3.009729 19 1 0 -1.788020 0.868663 -3.130979 20 1 0 -4.983611 2.185652 -1.445141 21 1 0 -3.793909 2.134849 -0.009572 22 8 0 -3.291728 3.376342 -1.605130 23 8 0 -3.262216 1.051567 -1.705791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371110 0.000000 3 C 2.502144 1.508499 0.000000 4 C 2.905621 2.543600 1.543317 0.000000 5 C 2.400079 2.718299 2.545437 1.511222 0.000000 6 C 1.426576 2.401267 2.909607 2.498885 1.375191 7 H 1.086415 2.147673 3.478818 3.989541 3.374026 8 H 2.142382 1.088793 2.208330 3.516947 3.790704 9 H 2.981909 2.124561 1.111700 2.176381 3.278772 10 H 3.459444 3.258165 2.177240 1.111379 2.124605 11 H 3.394946 3.797613 3.519521 2.209086 1.089988 12 H 2.176455 3.376322 3.992411 3.473226 2.151016 13 H 3.852060 3.326028 2.191537 1.105423 2.171041 14 H 3.389144 2.169263 1.105503 2.191821 3.312239 15 C 3.066775 2.940011 3.105436 2.712084 2.117135 16 C 2.745781 2.228817 2.767099 3.103310 2.882584 17 C 3.338178 3.721025 4.662212 4.633555 3.636327 18 H 3.896334 3.672268 3.408870 2.661960 2.313351 19 H 3.327825 2.384584 2.696879 3.395613 3.610060 20 H 4.415211 4.717310 5.631307 5.600843 4.629546 21 H 2.990087 3.740396 4.849009 4.825136 3.672554 22 O 3.484645 3.812401 4.314082 3.846694 2.769142 23 O 2.964963 2.857326 3.880981 4.292906 3.734031 6 7 8 9 10 6 C 0.000000 7 H 2.174958 0.000000 8 H 3.394549 2.493095 0.000000 9 H 3.483727 3.833052 2.601745 0.000000 10 H 2.955763 4.485217 4.209906 2.269943 0.000000 11 H 2.143396 4.279535 4.859427 4.222253 2.592868 12 H 1.085589 2.491503 4.281042 4.508663 3.800411 13 H 3.394508 4.934724 4.186693 2.885828 1.764657 14 H 3.845979 4.303558 2.491068 1.762890 2.903045 15 C 2.699023 3.854792 3.668357 4.187414 3.759124 16 C 3.059128 3.394111 2.609218 3.828788 4.186218 17 C 3.301444 3.475500 4.114512 5.635402 5.587882 18 H 3.313530 4.785108 4.451042 4.457239 3.633675 19 H 3.872805 3.967124 2.429608 3.685063 4.454792 20 H 4.378932 4.473835 4.994579 6.637345 6.588207 21 H 2.956224 2.869669 4.166134 5.693711 5.646718 22 O 2.935286 3.983746 4.492596 5.340716 4.776522 23 O 3.449927 3.166415 2.970149 4.836730 5.314782 11 12 13 14 15 11 H 0.000000 12 H 2.492359 0.000000 13 H 2.495334 4.307104 0.000000 14 H 4.178137 4.927880 2.320701 0.000000 15 C 2.493434 3.344569 2.739017 3.290030 0.000000 16 C 3.603715 3.837653 3.286362 2.776967 1.381854 17 C 4.009965 3.421630 4.953226 4.973022 2.305411 18 H 2.340794 3.947822 2.292623 3.460288 1.072497 19 H 4.387552 4.755975 3.447225 2.319293 2.257084 20 H 4.881915 4.419288 5.794179 5.816989 3.060515 21 H 4.081582 2.816323 5.349832 5.363510 2.958679 22 O 2.855064 3.123449 3.987897 4.633286 1.416010 23 O 4.404569 3.937720 4.616818 4.009833 2.284241 16 17 18 19 20 16 C 0.000000 17 C 2.300099 0.000000 18 H 2.252647 3.238690 0.000000 19 H 1.070795 3.242631 2.848855 0.000000 20 H 3.048325 1.097063 3.841112 3.845557 0.000000 21 H 2.959541 1.097962 3.920214 3.920458 1.865162 22 O 2.280268 1.451628 2.057837 3.298152 2.075044 23 O 1.407761 1.454830 3.294559 2.058608 2.077809 21 22 23 21 H 0.000000 22 O 2.083097 0.000000 23 O 2.081671 2.327140 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.650264 -0.761491 1.430658 2 6 0 1.056407 -1.367535 0.269753 3 6 0 2.097916 -0.721601 -0.609793 4 6 0 2.049727 0.820309 -0.564849 5 6 0 0.948641 1.348054 0.325592 6 6 0 0.604707 0.663872 1.467851 7 1 0 0.187440 -1.328683 2.233394 8 1 0 0.915503 -2.437047 0.122238 9 1 0 3.093346 -1.063756 -0.252128 10 1 0 3.011742 1.202876 -0.160703 11 1 0 0.757759 2.418242 0.246006 12 1 0 0.115825 1.160899 2.299993 13 1 0 1.971802 1.236457 -1.585980 14 1 0 2.021819 -1.082770 -1.651859 15 6 0 -0.635854 0.716663 -0.928594 16 6 0 -0.642348 -0.663817 -0.989865 17 6 0 -2.415894 -0.031350 0.331111 18 1 0 -0.308207 1.475162 -1.612389 19 1 0 -0.278732 -1.372001 -1.706007 20 1 0 -3.458449 -0.029399 -0.010387 21 1 0 -2.258636 -0.069579 1.417080 22 8 0 -1.764421 1.154798 -0.194114 23 8 0 -1.742155 -1.170926 -0.272192 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9504657 1.0753587 0.9893661 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 381.8878020130 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: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex2_endo\endo_TS_optTS_PM6_6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.004778 -0.003078 0.001306 Ang= 0.67 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) = -0.655957420173E-02 A.U. after 16 cycles NFock= 15 Conv=0.35D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002688417 0.004499617 0.001891796 2 6 0.010014356 -0.005205863 0.003752929 3 6 -0.000558826 0.000640665 -0.000558161 4 6 -0.000095223 -0.000610523 -0.000790646 5 6 0.011923833 0.005857627 0.006134095 6 6 -0.002719677 -0.005248684 0.001765427 7 1 0.000045055 0.000181442 0.000146235 8 1 -0.000099602 -0.000035353 -0.000308517 9 1 0.000033436 -0.000150039 -0.000127592 10 1 0.000154298 0.000064043 -0.000252957 11 1 0.000106217 0.000622020 0.000136279 12 1 0.000064167 -0.000190135 0.000146900 13 1 0.000223657 -0.000290992 -0.000037339 14 1 -0.000151908 0.000235950 -0.000006123 15 6 -0.011289602 0.000513621 -0.006989463 16 6 -0.007371927 -0.001064412 -0.006531795 17 6 0.000191101 -0.000043659 0.000642448 18 1 0.000823386 0.000401047 -0.000893073 19 1 0.001651679 -0.000498804 0.000879323 20 1 0.000011558 0.000032437 -0.000040908 21 1 -0.000036401 -0.000010538 0.000014915 22 8 -0.000093306 0.000523014 0.000583278 23 8 -0.000137855 -0.000222480 0.000442949 ------------------------------------------------------------------- Cartesian Forces: Max 0.011923833 RMS 0.003205921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008390915 RMS 0.001071179 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 --- -0.02348 0.00077 0.00255 0.00478 0.00518 Eigenvalues --- 0.00685 0.00901 0.00931 0.01107 0.01403 Eigenvalues --- 0.01461 0.01691 0.01780 0.02163 0.02267 Eigenvalues --- 0.02329 0.02469 0.02686 0.02902 0.03068 Eigenvalues --- 0.03364 0.03963 0.04343 0.04820 0.05115 Eigenvalues --- 0.05192 0.05636 0.05809 0.06798 0.06931 Eigenvalues --- 0.07148 0.07820 0.08523 0.08897 0.09974 Eigenvalues --- 0.10184 0.10374 0.10488 0.12670 0.19044 Eigenvalues --- 0.21237 0.22237 0.22764 0.23890 0.24059 Eigenvalues --- 0.24667 0.25111 0.25167 0.26297 0.26786 Eigenvalues --- 0.26902 0.27503 0.28101 0.28563 0.30750 Eigenvalues --- 0.32344 0.32435 0.35681 0.37035 0.42135 Eigenvalues --- 0.55030 0.55462 0.62458 Eigenvectors required to have negative eigenvalues: R6 R15 D77 D79 D73 1 0.51049 0.45998 -0.19882 0.19637 0.16713 D75 R16 D87 A53 D90 1 -0.16296 0.15221 0.15013 0.14439 -0.14360 RFO step: Lambda0=4.071952659D-03 Lambda=-1.01345705D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.955 Iteration 1 RMS(Cart)= 0.02039415 RMS(Int)= 0.00106066 Iteration 2 RMS(Cart)= 0.00079072 RMS(Int)= 0.00063461 Iteration 3 RMS(Cart)= 0.00000118 RMS(Int)= 0.00063461 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00063461 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59102 0.00349 0.00000 0.02905 0.02919 2.62021 R2 2.69584 -0.00232 0.00000 -0.03949 -0.03953 2.65631 R3 2.05303 -0.00001 0.00000 -0.00014 -0.00014 2.05288 R4 2.85065 0.00061 0.00000 0.00288 0.00312 2.85377 R5 2.05752 0.00009 0.00000 -0.00065 -0.00065 2.05687 R6 4.21185 0.00839 0.00000 -0.15522 -0.15471 4.05715 R7 2.91645 0.00056 0.00000 0.00011 0.00050 2.91695 R8 2.10081 0.00003 0.00000 -0.00045 -0.00045 2.10036 R9 2.08910 -0.00006 0.00000 -0.00054 -0.00054 2.08856 R10 2.85580 0.00044 0.00000 0.00325 0.00254 2.85834 R11 2.10020 0.00006 0.00000 -0.00064 -0.00064 2.09956 R12 2.08895 0.00012 0.00000 -0.00134 -0.00151 2.08744 R13 2.59873 0.00389 0.00000 0.03101 0.03083 2.62956 R14 2.05978 0.00008 0.00000 0.00054 0.00021 2.05999 R15 4.00080 0.00642 0.00000 -0.11896 -0.12027 3.88053 R16 4.37160 0.00299 0.00000 0.04664 0.04630 4.41790 R17 2.05147 0.00000 0.00000 -0.00037 -0.00037 2.05109 R18 4.42346 0.00185 0.00000 0.08964 0.09038 4.51384 R19 4.33243 0.00108 0.00000 0.11575 0.11621 4.44864 R20 2.61133 0.00273 0.00000 0.03501 0.03502 2.64635 R21 2.02673 0.00040 0.00000 0.00382 0.00461 2.03133 R22 2.67587 0.00041 0.00000 0.00276 0.00293 2.67881 R23 2.02351 0.00031 0.00000 0.00303 0.00303 2.02654 R24 2.66028 0.00029 0.00000 0.00044 0.00053 2.66081 R25 2.07315 0.00000 0.00000 0.00005 0.00005 2.07320 R26 2.07485 0.00001 0.00000 0.00008 0.00008 2.07492 R27 2.74318 0.00058 0.00000 -0.00232 -0.00263 2.74055 R28 2.74923 0.00061 0.00000 -0.00092 -0.00125 2.74798 A1 2.06368 0.00036 0.00000 -0.00553 -0.00559 2.05809 A2 2.11886 0.00003 0.00000 -0.00875 -0.00877 2.11009 A3 2.08147 -0.00029 0.00000 0.01656 0.01655 2.09802 A4 2.10473 -0.00019 0.00000 -0.01270 -0.01355 2.09117 A5 2.10663 0.00022 0.00000 -0.00710 -0.00748 2.09916 A6 1.68422 -0.00007 0.00000 0.01888 0.01930 1.70352 A7 2.01636 0.00021 0.00000 0.00327 0.00319 2.01955 A8 1.63235 -0.00025 0.00000 0.02506 0.02499 1.65734 A9 1.70615 -0.00036 0.00000 0.00276 0.00273 1.70888 A10 1.97063 0.00041 0.00000 -0.00650 -0.00708 1.96355 A11 1.87427 0.00000 0.00000 0.00334 0.00364 1.87792 A12 1.94141 -0.00022 0.00000 0.00060 0.00064 1.94205 A13 1.90296 -0.00045 0.00000 0.00083 0.00090 1.90386 A14 1.93019 0.00014 0.00000 0.00140 0.00168 1.93187 A15 1.83833 0.00007 0.00000 0.00094 0.00085 1.83917 A16 1.97013 0.00026 0.00000 -0.00735 -0.00736 1.96277 A17 1.90443 -0.00036 0.00000 0.00048 0.00067 1.90510 A18 1.92988 0.00033 0.00000 0.00184 0.00202 1.93190 A19 1.87152 0.00003 0.00000 0.00558 0.00546 1.87698 A20 1.94063 -0.00036 0.00000 0.00145 0.00113 1.94176 A21 1.84143 0.00008 0.00000 -0.00150 -0.00139 1.84004 A22 2.09197 -0.00013 0.00000 -0.01279 -0.01318 2.07879 A23 2.01246 0.00023 0.00000 0.00017 -0.00085 2.01162 A24 1.66303 -0.00017 0.00000 0.02295 0.02283 1.68586 A25 1.49215 -0.00007 0.00000 0.02078 0.02096 1.51311 A26 2.10056 0.00036 0.00000 -0.01117 -0.01158 2.08898 A27 1.72795 -0.00023 0.00000 0.01362 0.01436 1.74230 A28 2.19851 -0.00049 0.00000 0.01231 0.01164 2.21016 A29 1.68957 -0.00072 0.00000 0.02099 0.02048 1.71005 A30 2.05720 0.00032 0.00000 -0.00443 -0.00484 2.05236 A31 2.08497 -0.00032 0.00000 0.01689 0.01702 2.10199 A32 2.11946 0.00009 0.00000 -0.00923 -0.00908 2.11037 A33 1.69103 0.00082 0.00000 -0.00743 -0.00778 1.68324 A34 1.90468 0.00017 0.00000 -0.00649 -0.00608 1.89860 A35 1.76903 0.00035 0.00000 0.02100 0.02063 1.78966 A36 2.31814 0.00035 0.00000 -0.03744 -0.04002 2.27812 A37 1.90536 -0.00023 0.00000 -0.00758 -0.00803 1.89733 A38 1.93410 0.00054 0.00000 -0.00675 -0.00970 1.92440 A39 1.86166 -0.00133 0.00000 0.01040 0.00981 1.87147 A40 1.48101 -0.00010 0.00000 0.06091 0.06233 1.54335 A41 1.76563 0.00071 0.00000 0.01120 0.01133 1.77695 A42 2.33058 0.00033 0.00000 -0.02972 -0.03193 2.29865 A43 1.91871 -0.00016 0.00000 -0.00717 -0.00725 1.91146 A44 1.94766 0.00028 0.00000 -0.00140 -0.00351 1.94415 A45 2.03092 0.00001 0.00000 -0.00066 -0.00067 2.03025 A46 1.88852 -0.00009 0.00000 -0.00164 -0.00162 1.88690 A47 1.88852 -0.00008 0.00000 -0.00227 -0.00227 1.88625 A48 1.89868 -0.00021 0.00000 0.00228 0.00248 1.90115 A49 1.89289 -0.00018 0.00000 0.00152 0.00173 1.89463 A50 1.85685 0.00062 0.00000 0.00091 0.00042 1.85727 A51 0.98161 -0.00051 0.00000 -0.01881 -0.01886 0.96275 A52 1.13726 -0.00044 0.00000 -0.02464 -0.02499 1.11228 A53 1.48858 0.00146 0.00000 -0.08056 -0.08100 1.40758 A54 1.79552 0.00105 0.00000 -0.06181 -0.06308 1.73244 A55 1.86767 -0.00010 0.00000 0.00390 0.00410 1.87177 A56 1.86611 -0.00010 0.00000 0.00448 0.00446 1.87058 D1 0.58706 -0.00105 0.00000 0.04799 0.04796 0.63501 D2 -2.92181 -0.00025 0.00000 -0.00409 -0.00377 -2.92558 D3 -1.12346 -0.00067 0.00000 0.00940 0.00973 -1.11373 D4 -2.76530 -0.00054 0.00000 0.06241 0.06215 -2.70315 D5 0.00902 0.00026 0.00000 0.01033 0.01042 0.01943 D6 1.80736 -0.00016 0.00000 0.02382 0.02392 1.83128 D7 0.02029 -0.00001 0.00000 -0.00014 -0.00024 0.02005 D8 2.94359 0.00044 0.00000 0.01475 0.01466 2.95825 D9 -2.91516 -0.00055 0.00000 -0.01118 -0.01122 -2.92638 D10 0.00813 -0.00010 0.00000 0.00371 0.00368 0.01182 D11 -0.55567 0.00095 0.00000 -0.04807 -0.04795 -0.60362 D12 1.54253 0.00065 0.00000 -0.04875 -0.04870 1.49383 D13 -2.73766 0.00062 0.00000 -0.04540 -0.04526 -2.78292 D14 2.93512 0.00019 0.00000 0.00333 0.00346 2.93858 D15 -1.24986 -0.00012 0.00000 0.00264 0.00271 -1.24715 D16 0.75314 -0.00014 0.00000 0.00599 0.00615 0.75929 D17 1.18409 0.00069 0.00000 -0.01270 -0.01269 1.17141 D18 -3.00089 0.00038 0.00000 -0.01338 -0.01344 -3.01433 D19 -0.99789 0.00036 0.00000 -0.01003 -0.01000 -1.00789 D20 1.00512 -0.00016 0.00000 -0.00720 -0.00708 0.99804 D21 -2.93896 -0.00006 0.00000 -0.01685 -0.01630 -2.95526 D22 -1.00113 0.00020 0.00000 -0.00773 -0.00752 -1.00865 D23 -1.11277 0.00008 0.00000 -0.00125 -0.00110 -1.11386 D24 1.22634 0.00018 0.00000 -0.01089 -0.01031 1.21602 D25 -3.11902 0.00044 0.00000 -0.00177 -0.00154 -3.12055 D26 3.13938 -0.00003 0.00000 -0.00953 -0.00954 3.12983 D27 -0.80470 0.00007 0.00000 -0.01917 -0.01876 -0.82346 D28 1.13313 0.00032 0.00000 -0.01005 -0.00998 1.12315 D29 -0.02341 0.00002 0.00000 0.00521 0.00530 -0.01810 D30 2.05550 -0.00002 0.00000 0.00790 0.00795 2.06346 D31 -2.20982 0.00005 0.00000 0.00741 0.00780 -2.20202 D32 -2.10510 0.00007 0.00000 0.00456 0.00460 -2.10051 D33 -0.02619 0.00003 0.00000 0.00726 0.00725 -0.01894 D34 1.99167 0.00009 0.00000 0.00677 0.00710 1.99876 D35 2.16466 0.00015 0.00000 0.00216 0.00211 2.16676 D36 -2.03962 0.00011 0.00000 0.00485 0.00476 -2.03486 D37 -0.02176 0.00018 0.00000 0.00436 0.00461 -0.01715 D38 0.60175 -0.00105 0.00000 0.03846 0.03834 0.64009 D39 -2.95265 0.00020 0.00000 -0.02360 -0.02346 -2.97611 D40 -1.20558 -0.00064 0.00000 0.01136 0.01084 -1.19474 D41 -1.65584 -0.00036 0.00000 0.01419 0.01503 -1.64080 D42 -1.49614 -0.00077 0.00000 0.03857 0.03833 -1.45780 D43 1.23264 0.00048 0.00000 -0.02349 -0.02346 1.20918 D44 2.97972 -0.00037 0.00000 0.01147 0.01084 2.99055 D45 2.52946 -0.00009 0.00000 0.01431 0.01503 2.54449 D46 2.78233 -0.00069 0.00000 0.03641 0.03627 2.81861 D47 -0.77207 0.00056 0.00000 -0.02565 -0.02552 -0.79759 D48 0.97500 -0.00029 0.00000 0.00931 0.00878 0.98378 D49 0.52475 0.00000 0.00000 0.01214 0.01297 0.53771 D50 1.67058 0.00001 0.00000 -0.01047 -0.01120 1.65938 D51 -0.53242 -0.00031 0.00000 -0.00334 -0.00394 -0.53637 D52 -2.55576 -0.00021 0.00000 -0.00981 -0.01017 -2.56592 D53 -0.62819 0.00102 0.00000 -0.04454 -0.04450 -0.67269 D54 2.73625 0.00061 0.00000 -0.06320 -0.06292 2.67333 D55 2.94718 -0.00026 0.00000 0.01802 0.01755 2.96473 D56 0.02844 -0.00067 0.00000 -0.00063 -0.00087 0.02757 D57 1.14244 0.00064 0.00000 -0.01246 -0.01247 1.12997 D58 -1.77631 0.00023 0.00000 -0.03111 -0.03089 -1.80720 D59 1.25219 0.00038 0.00000 -0.01537 -0.01595 1.23624 D60 -1.66656 -0.00003 0.00000 -0.03402 -0.03437 -1.70092 D61 1.12956 -0.00018 0.00000 -0.00654 -0.00591 1.12365 D62 3.13841 -0.00021 0.00000 -0.00755 -0.00751 3.13090 D63 -0.98916 0.00004 0.00000 -0.00168 -0.00130 -0.99045 D64 1.01969 0.00001 0.00000 -0.00268 -0.00290 1.01679 D65 -3.12349 -0.00009 0.00000 0.00115 0.00143 -3.12206 D66 -1.11464 -0.00012 0.00000 0.00014 -0.00018 -1.11482 D67 -0.27433 -0.00008 0.00000 -0.00158 -0.00206 -0.27640 D68 -2.43938 0.00034 0.00000 -0.00695 -0.00731 -2.44669 D69 0.38105 0.00019 0.00000 0.00327 0.00380 0.38485 D70 0.89519 0.00001 0.00000 0.00271 0.00342 0.89860 D71 -0.47564 -0.00098 0.00000 0.07131 0.07070 -0.40493 D72 -0.01064 0.00014 0.00000 0.00533 0.00499 -0.00566 D73 -1.73737 0.00147 0.00000 -0.08014 -0.07919 -1.81656 D74 1.88961 0.00024 0.00000 0.02011 0.01957 1.90918 D75 1.79445 -0.00177 0.00000 0.09739 0.09650 1.89095 D76 0.06773 -0.00044 0.00000 0.01192 0.01232 0.08005 D77 -2.58847 -0.00167 0.00000 0.11217 0.11108 -2.47740 D78 -1.92971 -0.00023 0.00000 -0.01224 -0.01211 -1.94182 D79 2.62675 0.00110 0.00000 -0.09771 -0.09629 2.53046 D80 -0.02945 -0.00013 0.00000 0.00254 0.00247 -0.02698 D81 -2.31587 0.00126 0.00000 -0.05578 -0.05520 -2.37106 D82 -1.21319 0.00102 0.00000 -0.09271 -0.08928 -1.30247 D83 1.41524 -0.00011 0.00000 0.05556 0.05446 1.46970 D84 2.51791 -0.00035 0.00000 0.01863 0.02038 2.53829 D85 -1.90510 -0.00031 0.00000 0.02115 0.02125 -1.88385 D86 0.10324 -0.00004 0.00000 0.02096 0.02108 0.12432 D87 2.79842 0.00113 0.00000 -0.07406 -0.07524 2.72318 D88 1.90692 -0.00097 0.00000 -0.01035 -0.01101 1.89591 D89 -0.05639 0.00024 0.00000 -0.02474 -0.02473 -0.08112 D90 -2.82567 -0.00075 0.00000 0.06029 0.06101 -2.76465 D91 -2.16041 -0.00006 0.00000 -0.03293 -0.03294 -2.19335 D92 1.90142 0.00013 0.00000 -0.03252 -0.03266 1.86877 D93 -0.13455 0.00012 0.00000 -0.03591 -0.03615 -0.17070 D94 2.14308 -0.00004 0.00000 0.03456 0.03454 2.17762 D95 -1.92263 -0.00020 0.00000 0.03323 0.03335 -1.88928 D96 0.11721 -0.00021 0.00000 0.03712 0.03732 0.15453 Item Value Threshold Converged? Maximum Force 0.008391 0.000450 NO RMS Force 0.001071 0.000300 NO Maximum Displacement 0.082644 0.001800 NO RMS Displacement 0.020498 0.001200 NO Predicted change in Energy= 1.770606D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.902734 1.463378 0.016930 2 6 0 -0.504243 0.869250 -1.170823 3 6 0 0.574499 1.514184 -2.008043 4 6 0 0.525281 3.055871 -1.949496 5 6 0 -0.607855 3.565469 -1.086843 6 6 0 -0.945710 2.867432 0.068530 7 1 0 -1.343720 0.873333 0.815371 8 1 0 -0.646127 -0.198888 -1.324680 9 1 0 1.555491 1.166854 -1.617701 10 1 0 1.474475 3.434611 -1.513609 11 1 0 -0.786580 4.639478 -1.140511 12 1 0 -1.409077 3.372774 0.909955 13 1 0 0.477776 3.483743 -2.966779 14 1 0 0.534158 1.161715 -3.054773 15 6 0 -2.133861 2.960574 -2.320626 16 6 0 -2.127259 1.562106 -2.393591 17 6 0 -3.921421 2.177633 -1.086454 18 1 0 -1.864828 3.699530 -3.053462 19 1 0 -1.797529 0.889283 -3.160812 20 1 0 -4.966655 2.172552 -1.419718 21 1 0 -3.755889 2.130986 -0.002005 22 8 0 -3.287731 3.373271 -1.608060 23 8 0 -3.244626 1.049906 -1.706771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386557 0.000000 3 C 2.507052 1.510152 0.000000 4 C 2.905528 2.539205 1.543583 0.000000 5 C 2.392499 2.699515 2.540539 1.512567 0.000000 6 C 1.405659 2.392409 2.907657 2.504346 1.391505 7 H 1.086338 2.156318 3.473027 3.987622 3.377501 8 H 2.151486 1.088450 2.211680 3.515118 3.772057 9 H 2.966954 2.128561 1.111463 2.177109 3.273412 10 H 3.446655 3.257899 2.177720 1.111040 2.129637 11 H 3.382421 3.780906 3.517473 2.209807 1.090101 12 H 2.167872 3.378757 3.987937 3.466789 2.160160 13 H 3.858782 3.320450 2.192645 1.104624 2.172426 14 H 3.404559 2.170963 1.105218 2.193067 3.309831 15 C 3.036682 2.889868 3.086254 2.686607 2.053488 16 C 2.705517 2.146950 2.729549 3.076447 2.833662 17 C 3.292429 3.660067 4.637110 4.614033 3.592465 18 H 3.918330 3.661421 3.437871 2.710287 2.337850 19 H 3.350863 2.373404 2.710331 3.399534 3.588682 20 H 4.368334 4.655499 5.611057 5.587690 4.588045 21 H 2.930282 3.678494 4.812161 4.793386 3.625566 22 O 3.460707 3.769496 4.304998 3.841403 2.736849 23 O 2.937101 2.798138 3.859019 4.277266 3.696610 6 7 8 9 10 6 C 0.000000 7 H 2.166245 0.000000 8 H 3.381287 2.493213 0.000000 9 H 3.462852 3.796237 2.607343 0.000000 10 H 2.946549 4.463913 4.211290 2.271590 0.000000 11 H 2.151104 4.280155 4.843907 4.215700 2.589069 12 H 1.085392 2.502084 4.281642 4.477029 3.767275 13 H 3.408702 4.943354 4.185860 2.889542 1.762817 14 H 3.854154 4.311335 2.497506 1.763044 2.902661 15 C 2.669915 3.849075 3.631455 4.162073 3.727744 16 C 3.026875 3.374283 2.537208 3.784293 4.153689 17 C 3.265680 3.458711 4.053659 5.594681 5.556811 18 H 3.359166 4.819421 4.435266 4.491596 3.686769 19 H 3.881664 4.002028 2.425124 3.701483 4.460715 20 H 4.343471 4.450759 4.929475 6.602197 6.564280 21 H 2.905931 2.840485 4.104681 5.634783 5.598312 22 O 2.924362 3.987718 4.451820 5.322139 4.763537 23 O 3.426384 3.163199 2.908209 4.802367 5.290939 11 12 13 14 15 11 H 0.000000 12 H 2.489267 0.000000 13 H 2.503912 4.312956 0.000000 14 H 4.183729 4.938018 2.324379 0.000000 15 C 2.454905 3.336446 2.740779 3.300484 0.000000 16 C 3.582995 3.835065 3.287467 2.771393 1.400386 17 C 3.986331 3.424308 4.959282 4.975797 2.309015 18 H 2.388620 4.002893 2.354118 3.492226 1.074935 19 H 4.378082 4.784325 3.456282 2.349942 2.260371 20 H 4.861760 4.418628 5.809858 5.827018 3.075278 21 H 4.050373 2.807353 5.342636 5.353820 2.948762 22 O 2.842119 3.141614 4.004668 4.646590 1.417563 23 O 4.387216 3.951229 4.622494 4.013579 2.293745 16 17 18 19 20 16 C 0.000000 17 C 2.303584 0.000000 18 H 2.252307 3.227208 0.000000 19 H 1.072399 3.236313 2.813102 0.000000 20 H 3.063208 1.097089 3.823888 3.836867 0.000000 21 H 2.948855 1.098001 3.917632 3.918554 1.864831 22 O 2.289994 1.450237 2.054333 3.286630 2.072676 23 O 1.408041 1.454171 3.276878 2.057699 2.075600 21 22 23 21 H 0.000000 22 O 2.083712 0.000000 23 O 2.082391 2.325860 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.618970 -0.748546 1.435213 2 6 0 1.013813 -1.357973 0.254011 3 6 0 2.095474 -0.728034 -0.590824 4 6 0 2.054259 0.814446 -0.549502 5 6 0 0.924188 1.339517 0.307876 6 6 0 0.583281 0.656201 1.471125 7 1 0 0.175321 -1.327336 2.240389 8 1 0 0.866332 -2.427016 0.112169 9 1 0 3.074844 -1.076051 -0.197036 10 1 0 3.005608 1.193117 -0.118278 11 1 0 0.750995 2.413770 0.242276 12 1 0 0.122937 1.173312 2.307042 13 1 0 2.008480 1.231157 -1.571486 14 1 0 2.052809 -1.091971 -1.633530 15 6 0 -0.605518 0.728773 -0.918421 16 6 0 -0.606184 -0.670439 -0.975745 17 6 0 -2.396511 -0.031054 0.325183 18 1 0 -0.333017 1.458087 -1.659589 19 1 0 -0.280306 -1.353496 -1.735532 20 1 0 -3.441918 -0.034450 -0.007563 21 1 0 -2.230703 -0.066429 1.410017 22 8 0 -1.756896 1.155380 -0.210029 23 8 0 -1.725856 -1.169135 -0.282768 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9617466 1.0907401 1.0026463 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.8543445835 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: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex2_endo\endo_TS_optTS_PM6_6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.000737 0.003772 0.000889 Ang= 0.45 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) = -0.692780371458E-02 A.U. after 16 cycles NFock= 15 Conv=0.84D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003998267 0.011380863 0.009235019 2 6 -0.005379228 -0.001132033 -0.015531184 3 6 0.001468144 0.000204829 0.000855612 4 6 0.002003292 -0.000455017 0.000550082 5 6 -0.005596106 0.002652458 -0.015090601 6 6 -0.003409251 -0.012576844 0.008558440 7 1 0.000715551 -0.000073997 0.000492836 8 1 0.000759781 -0.000494778 0.000394284 9 1 0.000175723 -0.000012481 -0.000346613 10 1 0.000292285 -0.000047975 -0.000323965 11 1 0.000557069 0.000954828 0.000536807 12 1 0.000630612 0.000055275 0.000434821 13 1 -0.000140414 -0.000176287 -0.000206381 14 1 -0.000286955 0.000188181 0.000067358 15 6 0.006923907 0.014546180 0.007739305 16 6 0.008779997 -0.015225542 0.005602188 17 6 -0.000120081 -0.000062417 0.000337916 18 1 -0.000081301 0.000097994 -0.002129804 19 1 -0.000267225 0.000002160 -0.001432672 20 1 0.000012334 0.000016886 -0.000058595 21 1 -0.000065803 -0.000003619 -0.000014605 22 8 -0.001315385 0.000093886 0.000298759 23 8 -0.001658679 0.000067448 0.000030992 ------------------------------------------------------------------- Cartesian Forces: Max 0.015531184 RMS 0.004955346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010956095 RMS 0.001763726 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 2 3 ITU= 0 0 0 Eigenvalues --- -0.06570 0.00079 0.00256 0.00490 0.00551 Eigenvalues --- 0.00832 0.00925 0.00991 0.01249 0.01400 Eigenvalues --- 0.01586 0.01687 0.01807 0.02171 0.02263 Eigenvalues --- 0.02326 0.02464 0.02691 0.02900 0.03072 Eigenvalues --- 0.03366 0.03946 0.04281 0.04796 0.05114 Eigenvalues --- 0.05169 0.05668 0.06149 0.06784 0.06930 Eigenvalues --- 0.07145 0.07819 0.08521 0.08896 0.09944 Eigenvalues --- 0.10166 0.10355 0.10481 0.12649 0.18991 Eigenvalues --- 0.21122 0.22206 0.22753 0.23884 0.24039 Eigenvalues --- 0.24640 0.25110 0.25166 0.26291 0.26778 Eigenvalues --- 0.26896 0.27496 0.28088 0.28550 0.30734 Eigenvalues --- 0.32326 0.32412 0.35655 0.36565 0.42086 Eigenvalues --- 0.54976 0.55414 0.61697 Eigenvectors required to have negative eigenvalues: R6 R15 D77 D79 A53 1 -0.56388 -0.45663 0.18640 -0.16641 -0.15600 D87 D75 D73 R16 D90 1 -0.15218 0.14895 -0.14426 -0.12920 0.12589 RFO step: Lambda0=3.075191757D-03 Lambda=-1.25310100D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01341323 RMS(Int)= 0.00025419 Iteration 2 RMS(Cart)= 0.00023834 RMS(Int)= 0.00015908 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00015908 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62021 0.01082 0.00000 -0.00164 -0.00162 2.61860 R2 2.65631 -0.00727 0.00000 0.00372 0.00383 2.66014 R3 2.05288 0.00011 0.00000 0.00020 0.00020 2.05308 R4 2.85377 0.00113 0.00000 -0.00189 -0.00191 2.85186 R5 2.05687 0.00033 0.00000 0.00002 0.00002 2.05689 R6 4.05715 -0.00864 0.00000 0.06682 0.06681 4.12396 R7 2.91695 0.00070 0.00000 -0.00166 -0.00163 2.91532 R8 2.10036 0.00004 0.00000 0.00007 0.00007 2.10043 R9 2.08856 -0.00011 0.00000 0.00096 0.00096 2.08952 R10 2.85834 0.00168 0.00000 -0.00186 -0.00192 2.85642 R11 2.09956 0.00011 0.00000 0.00034 0.00034 2.09990 R12 2.08744 0.00002 0.00000 0.00139 0.00138 2.08882 R13 2.62956 0.01096 0.00000 -0.00355 -0.00348 2.62609 R14 2.05999 0.00123 0.00000 0.00034 0.00023 2.06023 R15 3.88053 -0.00583 0.00000 0.10795 0.10773 3.98826 R16 4.41790 -0.00170 0.00000 0.02274 0.02265 4.44054 R17 2.05109 0.00009 0.00000 0.00058 0.00058 2.05168 R18 4.51384 -0.00056 0.00000 0.03395 0.03399 4.54783 R19 4.44864 -0.00010 0.00000 -0.03396 -0.03377 4.41487 R20 2.64635 0.00989 0.00000 -0.00342 -0.00340 2.64295 R21 2.03133 0.00158 0.00000 -0.00044 -0.00023 2.03110 R22 2.67881 0.00072 0.00000 -0.00514 -0.00506 2.67375 R23 2.02654 0.00094 0.00000 -0.00080 -0.00080 2.02574 R24 2.66081 0.00092 0.00000 0.00073 0.00076 2.66157 R25 2.07320 0.00001 0.00000 0.00006 0.00006 2.07325 R26 2.07492 -0.00002 0.00000 -0.00020 -0.00020 2.07472 R27 2.74055 0.00150 0.00000 0.00297 0.00285 2.74340 R28 2.74798 0.00159 0.00000 0.00088 0.00073 2.74871 A1 2.05809 0.00012 0.00000 0.00554 0.00532 2.06341 A2 2.11009 0.00004 0.00000 -0.00032 -0.00024 2.10985 A3 2.09802 -0.00007 0.00000 -0.00321 -0.00313 2.09489 A4 2.09117 -0.00046 0.00000 0.00897 0.00858 2.09976 A5 2.09916 -0.00013 0.00000 0.00149 0.00155 2.10071 A6 1.70352 0.00014 0.00000 -0.01953 -0.01935 1.68417 A7 2.01955 0.00032 0.00000 -0.00206 -0.00201 2.01754 A8 1.65734 0.00070 0.00000 -0.00759 -0.00754 1.64980 A9 1.70888 -0.00016 0.00000 0.00692 0.00683 1.71571 A10 1.96355 0.00043 0.00000 0.00722 0.00698 1.97053 A11 1.87792 0.00013 0.00000 0.00042 0.00049 1.87840 A12 1.94205 -0.00028 0.00000 -0.00369 -0.00362 1.93844 A13 1.90386 -0.00033 0.00000 0.00093 0.00094 1.90479 A14 1.93187 -0.00004 0.00000 -0.00437 -0.00424 1.92764 A15 1.83917 0.00006 0.00000 -0.00081 -0.00085 1.83832 A16 1.96277 0.00002 0.00000 0.00577 0.00573 1.96850 A17 1.90510 -0.00022 0.00000 0.00058 0.00055 1.90565 A18 1.93190 0.00004 0.00000 -0.00423 -0.00423 1.92768 A19 1.87698 0.00039 0.00000 0.00097 0.00095 1.87793 A20 1.94176 -0.00018 0.00000 -0.00205 -0.00205 1.93971 A21 1.84004 -0.00005 0.00000 -0.00129 -0.00122 1.83882 A22 2.07879 -0.00035 0.00000 0.01164 0.01104 2.08983 A23 2.01162 0.00017 0.00000 0.00221 0.00206 2.01368 A24 1.68586 0.00048 0.00000 -0.01181 -0.01185 1.67400 A25 1.51311 0.00004 0.00000 -0.01223 -0.01214 1.50098 A26 2.08898 -0.00015 0.00000 0.00441 0.00432 2.09330 A27 1.74230 -0.00022 0.00000 -0.02914 -0.02881 1.71349 A28 2.21016 0.00043 0.00000 -0.03086 -0.03090 2.17926 A29 1.71005 0.00047 0.00000 0.00341 0.00332 1.71337 A30 2.05236 -0.00007 0.00000 0.00743 0.00725 2.05961 A31 2.10199 -0.00006 0.00000 -0.00430 -0.00425 2.09774 A32 2.11037 0.00022 0.00000 -0.00059 -0.00055 2.10982 A33 1.68324 -0.00021 0.00000 0.01010 0.01004 1.69329 A34 1.89860 -0.00086 0.00000 -0.00619 -0.00619 1.89241 A35 1.78966 0.00064 0.00000 -0.00604 -0.00596 1.78370 A36 2.27812 -0.00107 0.00000 0.01327 0.01232 2.29043 A37 1.89733 -0.00061 0.00000 0.00556 0.00534 1.90267 A38 1.92440 0.00101 0.00000 0.01688 0.01616 1.94056 A39 1.87147 0.00022 0.00000 0.00123 0.00112 1.87259 A40 1.54335 0.00027 0.00000 -0.03485 -0.03465 1.50870 A41 1.77695 0.00084 0.00000 0.00150 0.00159 1.77854 A42 2.29865 -0.00032 0.00000 0.01193 0.01156 2.31021 A43 1.91146 -0.00127 0.00000 -0.00133 -0.00130 1.91016 A44 1.94415 0.00101 0.00000 0.00835 0.00800 1.95215 A45 2.03025 0.00002 0.00000 0.00059 0.00059 2.03084 A46 1.88690 -0.00066 0.00000 -0.00067 -0.00063 1.88627 A47 1.88625 -0.00054 0.00000 -0.00033 -0.00031 1.88594 A48 1.90115 -0.00022 0.00000 -0.00130 -0.00129 1.89987 A49 1.89463 -0.00033 0.00000 0.00032 0.00036 1.89499 A50 1.85727 0.00194 0.00000 0.00151 0.00139 1.85866 A51 0.96275 0.00053 0.00000 0.00055 0.00045 0.96320 A52 1.11228 0.00075 0.00000 -0.00035 -0.00056 1.11171 A53 1.40758 -0.00188 0.00000 0.03716 0.03718 1.44476 A54 1.73244 -0.00099 0.00000 0.03445 0.03434 1.76677 A55 1.87177 -0.00016 0.00000 -0.00279 -0.00262 1.86915 A56 1.87058 0.00008 0.00000 -0.00115 -0.00108 1.86950 D1 0.63501 0.00025 0.00000 -0.03465 -0.03476 0.60025 D2 -2.92558 -0.00040 0.00000 -0.01230 -0.01235 -2.93794 D3 -1.11373 -0.00054 0.00000 -0.01602 -0.01604 -1.12977 D4 -2.70315 0.00072 0.00000 -0.02354 -0.02359 -2.72674 D5 0.01943 0.00006 0.00000 -0.00118 -0.00118 0.01825 D6 1.83128 -0.00008 0.00000 -0.00491 -0.00487 1.82642 D7 0.02005 -0.00021 0.00000 -0.00807 -0.00802 0.01203 D8 2.95825 0.00032 0.00000 0.00571 0.00574 2.96399 D9 -2.92638 -0.00068 0.00000 -0.01943 -0.01942 -2.94580 D10 0.01182 -0.00015 0.00000 -0.00565 -0.00566 0.00616 D11 -0.60362 -0.00017 0.00000 0.03787 0.03793 -0.56570 D12 1.49383 -0.00023 0.00000 0.04369 0.04369 1.53752 D13 -2.78292 -0.00023 0.00000 0.04100 0.04104 -2.74188 D14 2.93858 0.00056 0.00000 0.01582 0.01586 2.95444 D15 -1.24715 0.00050 0.00000 0.02164 0.02163 -1.22552 D16 0.75929 0.00049 0.00000 0.01895 0.01897 0.77826 D17 1.17141 0.00032 0.00000 0.01227 0.01236 1.18377 D18 -3.01433 0.00026 0.00000 0.01810 0.01813 -2.99620 D19 -1.00789 0.00026 0.00000 0.01541 0.01547 -0.99242 D20 0.99804 0.00018 0.00000 0.00714 0.00704 1.00508 D21 -2.95526 0.00000 0.00000 0.00633 0.00634 -2.94891 D22 -1.00865 0.00114 0.00000 0.00750 0.00737 -1.00128 D23 -1.11386 0.00048 0.00000 0.00308 0.00305 -1.11081 D24 1.21602 0.00031 0.00000 0.00226 0.00236 1.21838 D25 -3.12055 0.00144 0.00000 0.00343 0.00338 -3.11717 D26 3.12983 0.00004 0.00000 0.00554 0.00550 3.13534 D27 -0.82346 -0.00014 0.00000 0.00473 0.00481 -0.81866 D28 1.12315 0.00100 0.00000 0.00589 0.00583 1.12898 D29 -0.01810 -0.00011 0.00000 -0.00218 -0.00218 -0.02028 D30 2.06346 0.00025 0.00000 0.00306 0.00302 2.06648 D31 -2.20202 0.00008 0.00000 -0.00056 -0.00052 -2.20254 D32 -2.10051 -0.00032 0.00000 -0.00788 -0.00785 -2.10836 D33 -0.01894 0.00003 0.00000 -0.00264 -0.00265 -0.02159 D34 1.99876 -0.00013 0.00000 -0.00626 -0.00619 1.99257 D35 2.16676 -0.00018 0.00000 -0.00497 -0.00498 2.16178 D36 -2.03486 0.00018 0.00000 0.00026 0.00022 -2.03464 D37 -0.01715 0.00001 0.00000 -0.00335 -0.00332 -0.02048 D38 0.64009 0.00025 0.00000 -0.03741 -0.03760 0.60249 D39 -2.97611 -0.00050 0.00000 0.00256 0.00252 -2.97359 D40 -1.19474 0.00031 0.00000 0.00089 0.00069 -1.19405 D41 -1.64080 -0.00016 0.00000 0.00371 0.00380 -1.63700 D42 -1.45780 0.00025 0.00000 -0.04227 -0.04243 -1.50023 D43 1.20918 -0.00050 0.00000 -0.00231 -0.00230 1.20688 D44 2.99055 0.00031 0.00000 -0.00397 -0.00413 2.98642 D45 2.54449 -0.00016 0.00000 -0.00115 -0.00102 2.54347 D46 2.81861 0.00017 0.00000 -0.04020 -0.04042 2.77818 D47 -0.79759 -0.00057 0.00000 -0.00024 -0.00030 -0.79790 D48 0.98378 0.00023 0.00000 -0.00190 -0.00213 0.98164 D49 0.53771 -0.00023 0.00000 0.00092 0.00098 0.53869 D50 1.65938 0.00038 0.00000 -0.00594 -0.00608 1.65329 D51 -0.53637 0.00046 0.00000 -0.00878 -0.00887 -0.54524 D52 -2.56592 0.00011 0.00000 -0.00816 -0.00828 -2.57421 D53 -0.67269 -0.00007 0.00000 0.04472 0.04488 -0.62781 D54 2.67333 -0.00057 0.00000 0.03132 0.03147 2.70480 D55 2.96473 0.00063 0.00000 0.00344 0.00341 2.96815 D56 0.02757 0.00013 0.00000 -0.00996 -0.01000 0.01757 D57 1.12997 0.00026 0.00000 0.01646 0.01636 1.14633 D58 -1.80720 -0.00024 0.00000 0.00306 0.00295 -1.80425 D59 1.23624 0.00001 0.00000 0.01144 0.01149 1.24773 D60 -1.70092 -0.00049 0.00000 -0.00196 -0.00192 -1.70284 D61 1.12365 -0.00034 0.00000 -0.00191 -0.00166 1.12199 D62 3.13090 -0.00107 0.00000 -0.00102 -0.00094 3.12996 D63 -0.99045 -0.00005 0.00000 -0.00385 -0.00368 -0.99413 D64 1.01679 -0.00078 0.00000 -0.00296 -0.00295 1.01384 D65 -3.12206 0.00003 0.00000 -0.00149 -0.00143 -3.12349 D66 -1.11482 -0.00070 0.00000 -0.00060 -0.00071 -1.11552 D67 -0.27640 0.00019 0.00000 -0.00291 -0.00297 -0.27936 D68 -2.44669 0.00043 0.00000 0.00577 0.00540 -2.44129 D69 0.38485 -0.00004 0.00000 0.00380 0.00386 0.38871 D70 0.89860 0.00016 0.00000 0.00034 0.00048 0.89909 D71 -0.40493 0.00156 0.00000 -0.02333 -0.02328 -0.42822 D72 -0.00566 -0.00010 0.00000 -0.00124 -0.00134 -0.00700 D73 -1.81656 -0.00054 0.00000 0.04141 0.04154 -1.77502 D74 1.90918 0.00040 0.00000 0.00049 0.00044 1.90962 D75 1.89095 0.00056 0.00000 -0.05889 -0.05903 1.83191 D76 0.08005 0.00012 0.00000 -0.01623 -0.01615 0.06390 D77 -2.47740 0.00107 0.00000 -0.05716 -0.05725 -2.53465 D78 -1.94182 -0.00012 0.00000 0.00610 0.00604 -1.93579 D79 2.53046 -0.00056 0.00000 0.04876 0.04892 2.57939 D80 -0.02698 0.00038 0.00000 0.00783 0.00782 -0.01916 D81 -2.37106 -0.00040 0.00000 0.04506 0.04505 -2.32602 D82 -1.30247 0.00015 0.00000 0.04540 0.04598 -1.25649 D83 1.46970 0.00078 0.00000 -0.01734 -0.01788 1.45182 D84 2.53829 0.00133 0.00000 -0.01700 -0.01694 2.52134 D85 -1.88385 0.00063 0.00000 -0.00374 -0.00365 -1.88750 D86 0.12432 -0.00028 0.00000 -0.01138 -0.01136 0.11296 D87 2.72318 -0.00156 0.00000 0.03908 0.03909 2.76227 D88 1.89591 -0.00018 0.00000 0.00029 0.00025 1.89615 D89 -0.08112 -0.00035 0.00000 -0.00131 -0.00127 -0.08239 D90 -2.76465 0.00069 0.00000 -0.03546 -0.03539 -2.80004 D91 -2.19335 -0.00024 0.00000 0.01046 0.01046 -2.18289 D92 1.86877 0.00033 0.00000 0.01104 0.01101 1.87977 D93 -0.17070 -0.00021 0.00000 0.01052 0.01050 -0.16020 D94 2.17762 0.00037 0.00000 -0.00578 -0.00582 2.17180 D95 -1.88928 -0.00018 0.00000 -0.00505 -0.00505 -1.89433 D96 0.15453 0.00042 0.00000 -0.00561 -0.00564 0.14889 Item Value Threshold Converged? Maximum Force 0.010956 0.000450 NO RMS Force 0.001764 0.000300 NO Maximum Displacement 0.056854 0.001800 NO RMS Displacement 0.013437 0.001200 NO Predicted change in Energy= 9.667441D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.907084 1.463313 0.014759 2 6 0 -0.486195 0.864320 -1.161774 3 6 0 0.577427 1.516923 -2.010488 4 6 0 0.534297 3.057749 -1.947327 5 6 0 -0.582317 3.576709 -1.070606 6 6 0 -0.950687 2.869338 0.067419 7 1 0 -1.355938 0.875259 0.810424 8 1 0 -0.616042 -0.205972 -1.311303 9 1 0 1.565119 1.164646 -1.641987 10 1 0 1.492575 3.433023 -1.528183 11 1 0 -0.756509 4.651641 -1.123225 12 1 0 -1.427184 3.369833 0.904796 13 1 0 0.472980 3.484391 -2.965182 14 1 0 0.516517 1.171481 -3.059103 15 6 0 -2.155979 2.955785 -2.332449 16 6 0 -2.144130 1.558842 -2.399248 17 6 0 -3.934452 2.176874 -1.088524 18 1 0 -1.851808 3.701650 -3.044057 19 1 0 -1.787996 0.874238 -3.143301 20 1 0 -4.979372 2.172079 -1.422874 21 1 0 -3.769476 2.132929 -0.003983 22 8 0 -3.299660 3.373142 -1.611543 23 8 0 -3.258258 1.046849 -1.706214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385702 0.000000 3 C 2.511628 1.509139 0.000000 4 C 2.910256 2.543547 1.542723 0.000000 5 C 2.397902 2.715622 2.543836 1.511550 0.000000 6 C 1.407687 2.397241 2.912363 2.509955 1.389665 7 H 1.086443 2.155489 3.479537 3.992673 3.381507 8 H 2.151664 1.088460 2.209433 3.518477 3.790481 9 H 2.990953 2.128072 1.111498 2.177078 3.279635 10 H 3.466812 3.263130 2.177510 1.111219 2.129601 11 H 3.388675 3.797150 3.520380 2.210387 1.090225 12 H 2.167369 3.381385 3.993823 3.475544 2.158428 13 H 3.856084 3.322208 2.189356 1.105356 2.170620 14 H 3.400064 2.167865 1.105728 2.189605 3.308576 15 C 3.049032 2.921110 3.105719 2.719613 2.110498 16 C 2.714193 2.182305 2.749503 3.102406 2.876861 17 C 3.300207 3.690344 4.652162 4.634997 3.632721 18 H 3.906279 3.668560 3.426730 2.703871 2.349835 19 H 3.331120 2.370915 2.700285 3.404574 3.612904 20 H 4.376376 4.686901 5.626059 5.608922 4.629380 21 H 2.939732 3.705372 4.827121 4.811895 3.657891 22 O 3.466515 3.796323 4.317003 3.861534 2.778129 23 O 2.943333 2.830913 3.876343 4.299456 3.736956 6 7 8 9 10 6 C 0.000000 7 H 2.166249 0.000000 8 H 3.386797 2.493638 0.000000 9 H 3.486736 3.825002 2.597192 0.000000 10 H 2.972072 4.486118 4.211363 2.272388 0.000000 11 H 2.152194 4.284783 4.863281 4.221161 2.589864 12 H 1.085701 2.497375 4.284323 4.505867 3.801101 13 H 3.406139 4.940415 4.188086 2.885278 1.762719 14 H 3.848447 4.308953 2.496973 1.762904 2.900168 15 C 2.686925 3.853089 3.662083 4.187061 3.766502 16 C 3.037458 3.374985 2.575510 3.806227 4.182933 17 C 3.273922 3.456724 4.091385 5.619272 5.587829 18 H 3.344554 4.805351 4.449614 4.480801 3.681702 19 H 3.871722 3.977262 2.428281 3.685331 4.462973 20 H 4.351717 4.449565 4.970536 6.625201 6.594479 21 H 2.914270 2.840802 4.138078 5.663792 5.630507 22 O 2.930939 3.985398 4.483526 5.342701 4.793334 23 O 3.433966 3.159387 2.950733 4.825243 5.319392 11 12 13 14 15 11 H 0.000000 12 H 2.491125 0.000000 13 H 2.503382 4.312827 0.000000 14 H 4.180877 4.931858 2.315225 0.000000 15 C 2.509316 3.343999 2.755213 3.294541 0.000000 16 C 3.622034 3.835415 3.298073 2.768484 1.398589 17 C 4.028026 3.418021 4.965572 4.970425 2.305866 18 H 2.406607 3.985455 2.336249 3.465681 1.074813 19 H 4.406069 4.769200 3.457837 2.325129 2.264008 20 H 4.906178 4.412561 5.816272 5.820931 3.068073 21 H 4.083452 2.800383 5.347297 5.350503 2.949952 22 O 2.888015 3.136581 4.009679 4.637451 1.414885 23 O 4.426414 3.945435 4.631279 4.011829 2.291555 16 17 18 19 20 16 C 0.000000 17 C 2.303305 0.000000 18 H 2.256736 3.238281 0.000000 19 H 1.071975 3.244418 2.829873 0.000000 20 H 3.060712 1.097119 3.840505 3.850862 0.000000 21 H 2.951037 1.097897 3.921784 3.919934 1.865109 22 O 2.290723 1.451746 2.063078 3.297868 2.073543 23 O 1.408444 1.454557 3.288753 2.063174 2.075730 21 22 23 21 H 0.000000 22 O 2.084012 0.000000 23 O 2.082907 2.328586 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.618264 -0.743030 1.435577 2 6 0 1.031381 -1.364244 0.267846 3 6 0 2.097783 -0.733771 -0.594007 4 6 0 2.066769 0.808165 -0.555708 5 6 0 0.956536 1.349931 0.315300 6 6 0 0.585704 0.663961 1.465560 7 1 0 0.166969 -1.314615 2.241792 8 1 0 0.892844 -2.435771 0.136004 9 1 0 3.083685 -1.087729 -0.222337 10 1 0 3.029034 1.182688 -0.145115 11 1 0 0.790546 2.425196 0.245713 12 1 0 0.115319 1.181639 2.295917 13 1 0 2.006070 1.218746 -1.580184 14 1 0 2.031422 -1.095650 -1.636731 15 6 0 -0.625226 0.720958 -0.932348 16 6 0 -0.624387 -0.676932 -0.976537 17 6 0 -2.406389 -0.023834 0.328509 18 1 0 -0.317164 1.452818 -1.656711 19 1 0 -0.275541 -1.376242 -1.710296 20 1 0 -3.452195 -0.025892 -0.003086 21 1 0 -2.238890 -0.051509 1.413200 22 8 0 -1.763725 1.158830 -0.215420 23 8 0 -1.740614 -1.168943 -0.272494 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9538528 1.0794149 0.9922302 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.0275404877 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: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex2_endo\endo_TS_optTS_PM6_6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.002643 -0.000970 0.001163 Ang= 0.35 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) = -0.612722536346E-02 A.U. after 16 cycles NFock= 15 Conv=0.36D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000187548 -0.001260896 -0.000000736 2 6 0.000267233 0.000202433 0.000180608 3 6 -0.000087466 0.000003711 0.000088067 4 6 -0.000337977 -0.000139819 0.000115175 5 6 0.000978874 0.000175753 0.001053855 6 6 0.000280943 0.001359319 -0.000126423 7 1 -0.000124469 -0.000026113 -0.000040387 8 1 0.000009379 0.000019745 -0.000001580 9 1 -0.000021032 -0.000056554 -0.000040540 10 1 -0.000022861 0.000025401 0.000014683 11 1 -0.000159624 -0.000178356 -0.000133444 12 1 -0.000138350 0.000018031 -0.000038148 13 1 -0.000043883 -0.000014376 -0.000072349 14 1 -0.000028730 0.000038668 -0.000021896 15 6 -0.001178676 -0.000226370 -0.001083631 16 6 -0.000423239 0.000360621 -0.000384672 17 6 0.000008545 -0.000085660 0.000022302 18 1 0.000156324 -0.000094731 0.000238195 19 1 0.000120251 -0.000027653 0.000113307 20 1 -0.000002347 -0.000010745 -0.000004779 21 1 -0.000002122 0.000010903 -0.000013774 22 8 0.000472134 -0.000157321 0.000015196 23 8 0.000089546 0.000064008 0.000120970 ------------------------------------------------------------------- Cartesian Forces: Max 0.001359319 RMS 0.000372597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001037665 RMS 0.000124594 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 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.07315 0.00080 0.00259 0.00492 0.00536 Eigenvalues --- 0.00830 0.00923 0.01002 0.01223 0.01399 Eigenvalues --- 0.01541 0.01698 0.01842 0.02171 0.02280 Eigenvalues --- 0.02328 0.02475 0.02691 0.02911 0.03071 Eigenvalues --- 0.03371 0.03968 0.04323 0.04811 0.05124 Eigenvalues --- 0.05190 0.05670 0.06208 0.06799 0.06931 Eigenvalues --- 0.07148 0.07821 0.08523 0.08896 0.09966 Eigenvalues --- 0.10178 0.10367 0.10485 0.12663 0.18997 Eigenvalues --- 0.21186 0.22222 0.22759 0.23886 0.24049 Eigenvalues --- 0.24655 0.25110 0.25166 0.26294 0.26780 Eigenvalues --- 0.26899 0.27500 0.28093 0.28558 0.30742 Eigenvalues --- 0.32334 0.32421 0.35660 0.36649 0.42091 Eigenvalues --- 0.54988 0.55453 0.61717 Eigenvectors required to have negative eigenvalues: R6 R15 D77 D79 A53 1 0.55384 0.46309 -0.18926 0.16809 0.15604 D87 D75 D73 R16 R2 1 0.15178 -0.15153 0.14281 0.13634 0.12744 RFO step: Lambda0=1.452880561D-05 Lambda=-2.48065687D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00361225 RMS(Int)= 0.00001227 Iteration 2 RMS(Cart)= 0.00001012 RMS(Int)= 0.00000708 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000708 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61860 -0.00015 0.00000 0.00201 0.00202 2.62062 R2 2.66014 0.00104 0.00000 0.00095 0.00095 2.66109 R3 2.05308 0.00004 0.00000 -0.00027 -0.00027 2.05281 R4 2.85186 -0.00018 0.00000 0.00008 0.00008 2.85194 R5 2.05689 -0.00002 0.00000 0.00026 0.00026 2.05715 R6 4.12396 0.00038 0.00000 -0.02522 -0.02522 4.09873 R7 2.91532 -0.00003 0.00000 -0.00024 -0.00023 2.91509 R8 2.10043 -0.00001 0.00000 -0.00023 -0.00023 2.10020 R9 2.08952 0.00001 0.00000 0.00015 0.00015 2.08967 R10 2.85642 -0.00016 0.00000 -0.00097 -0.00097 2.85545 R11 2.09990 -0.00001 0.00000 0.00001 0.00001 2.09991 R12 2.08882 0.00005 0.00000 0.00039 0.00039 2.08921 R13 2.62609 -0.00036 0.00000 0.00043 0.00042 2.62651 R14 2.06023 -0.00018 0.00000 -0.00057 -0.00057 2.05966 R15 3.98826 0.00060 0.00000 0.00967 0.00967 3.99793 R16 4.44054 0.00025 0.00000 0.00891 0.00891 4.44945 R17 2.05168 0.00004 0.00000 -0.00001 -0.00001 2.05166 R18 4.54783 0.00009 0.00000 0.00761 0.00761 4.55543 R19 4.41487 -0.00011 0.00000 -0.00075 -0.00074 4.41413 R20 2.64295 -0.00023 0.00000 0.00133 0.00132 2.64427 R21 2.03110 -0.00026 0.00000 -0.00091 -0.00091 2.03019 R22 2.67375 -0.00036 0.00000 -0.00181 -0.00181 2.67194 R23 2.02574 -0.00002 0.00000 0.00045 0.00045 2.02619 R24 2.66157 -0.00006 0.00000 0.00082 0.00083 2.66240 R25 2.07325 0.00000 0.00000 0.00004 0.00004 2.07329 R26 2.07472 -0.00001 0.00000 -0.00007 -0.00007 2.07465 R27 2.74340 0.00003 0.00000 0.00054 0.00054 2.74394 R28 2.74871 -0.00011 0.00000 -0.00063 -0.00063 2.74808 A1 2.06341 -0.00015 0.00000 -0.00159 -0.00158 2.06182 A2 2.10985 0.00004 0.00000 0.00008 0.00007 2.10992 A3 2.09489 0.00009 0.00000 0.00086 0.00085 2.09574 A4 2.09976 0.00004 0.00000 -0.00134 -0.00137 2.09838 A5 2.10071 -0.00005 0.00000 -0.00160 -0.00161 2.09910 A6 1.68417 0.00012 0.00000 0.00770 0.00771 1.69188 A7 2.01754 0.00001 0.00000 -0.00017 -0.00018 2.01737 A8 1.64980 -0.00008 0.00000 0.00323 0.00322 1.65302 A9 1.71571 -0.00004 0.00000 -0.00297 -0.00297 1.71274 A10 1.97053 0.00003 0.00000 -0.00107 -0.00107 1.96946 A11 1.87840 -0.00002 0.00000 0.00069 0.00069 1.87910 A12 1.93844 -0.00001 0.00000 0.00009 0.00009 1.93853 A13 1.90479 0.00004 0.00000 0.00108 0.00108 1.90587 A14 1.92764 -0.00005 0.00000 -0.00047 -0.00046 1.92717 A15 1.83832 0.00000 0.00000 -0.00020 -0.00020 1.83812 A16 1.96850 0.00011 0.00000 -0.00020 -0.00020 1.96831 A17 1.90565 0.00004 0.00000 0.00044 0.00043 1.90608 A18 1.92768 -0.00010 0.00000 -0.00019 -0.00019 1.92748 A19 1.87793 -0.00008 0.00000 0.00036 0.00036 1.87829 A20 1.93971 0.00002 0.00000 -0.00028 -0.00028 1.93943 A21 1.83882 0.00001 0.00000 -0.00008 -0.00008 1.83874 A22 2.08983 0.00005 0.00000 0.00013 0.00012 2.08995 A23 2.01368 0.00007 0.00000 0.00120 0.00120 2.01488 A24 1.67400 -0.00015 0.00000 -0.00276 -0.00276 1.67124 A25 1.50098 -0.00006 0.00000 -0.00263 -0.00263 1.49835 A26 2.09330 -0.00006 0.00000 0.00037 0.00037 2.09367 A27 1.71349 0.00010 0.00000 0.00043 0.00043 1.71393 A28 2.17926 -0.00001 0.00000 -0.00062 -0.00062 2.17864 A29 1.71337 -0.00008 0.00000 -0.00163 -0.00163 1.71174 A30 2.05961 -0.00010 0.00000 -0.00101 -0.00102 2.05859 A31 2.09774 0.00006 0.00000 0.00038 0.00038 2.09811 A32 2.10982 0.00002 0.00000 0.00024 0.00024 2.11007 A33 1.69329 0.00003 0.00000 0.00050 0.00049 1.69378 A34 1.89241 0.00002 0.00000 -0.00166 -0.00167 1.89075 A35 1.78370 -0.00011 0.00000 -0.00524 -0.00524 1.77846 A36 2.29043 0.00008 0.00000 -0.00035 -0.00036 2.29008 A37 1.90267 0.00002 0.00000 0.00064 0.00063 1.90330 A38 1.94056 -0.00001 0.00000 0.00325 0.00325 1.94381 A39 1.87259 0.00002 0.00000 0.00166 0.00165 1.87424 A40 1.50870 -0.00004 0.00000 0.00912 0.00915 1.51785 A41 1.77854 -0.00010 0.00000 -0.00144 -0.00144 1.77710 A42 2.31021 -0.00001 0.00000 -0.00323 -0.00328 2.30693 A43 1.91016 0.00006 0.00000 -0.00104 -0.00104 1.90912 A44 1.95215 0.00001 0.00000 -0.00090 -0.00092 1.95123 A45 2.03084 0.00000 0.00000 -0.00002 -0.00002 2.03082 A46 1.88627 0.00004 0.00000 0.00005 0.00005 1.88632 A47 1.88594 0.00002 0.00000 -0.00005 -0.00005 1.88589 A48 1.89987 -0.00001 0.00000 -0.00059 -0.00059 1.89928 A49 1.89499 0.00001 0.00000 0.00063 0.00063 1.89562 A50 1.85866 -0.00006 0.00000 -0.00002 -0.00003 1.85863 A51 0.96320 -0.00004 0.00000 -0.00121 -0.00122 0.96199 A52 1.11171 -0.00004 0.00000 -0.00177 -0.00177 1.10994 A53 1.44476 0.00016 0.00000 -0.00051 -0.00051 1.44424 A54 1.76677 0.00004 0.00000 0.00145 0.00145 1.76822 A55 1.86915 0.00005 0.00000 0.00036 0.00036 1.86951 A56 1.86950 -0.00006 0.00000 0.00029 0.00029 1.86979 D1 0.60025 0.00000 0.00000 0.00797 0.00797 0.60822 D2 -2.93794 0.00000 0.00000 -0.00115 -0.00115 -2.93908 D3 -1.12977 0.00001 0.00000 -0.00024 -0.00024 -1.13001 D4 -2.72674 -0.00006 0.00000 0.00407 0.00406 -2.72268 D5 0.01825 -0.00007 0.00000 -0.00506 -0.00505 0.01320 D6 1.82642 -0.00005 0.00000 -0.00415 -0.00415 1.82227 D7 0.01203 0.00000 0.00000 -0.00380 -0.00380 0.00823 D8 2.96399 -0.00009 0.00000 -0.00607 -0.00607 2.95792 D9 -2.94580 0.00007 0.00000 0.00015 0.00015 -2.94564 D10 0.00616 -0.00002 0.00000 -0.00212 -0.00211 0.00404 D11 -0.56570 -0.00007 0.00000 -0.00673 -0.00672 -0.57242 D12 1.53752 -0.00001 0.00000 -0.00557 -0.00557 1.53195 D13 -2.74188 -0.00002 0.00000 -0.00537 -0.00537 -2.74725 D14 2.95444 -0.00005 0.00000 0.00228 0.00228 2.95673 D15 -1.22552 0.00001 0.00000 0.00343 0.00344 -1.22209 D16 0.77826 0.00000 0.00000 0.00364 0.00364 0.78190 D17 1.18377 0.00003 0.00000 0.00401 0.00402 1.18779 D18 -2.99620 0.00009 0.00000 0.00517 0.00518 -2.99102 D19 -0.99242 0.00008 0.00000 0.00537 0.00538 -0.98704 D20 1.00508 0.00007 0.00000 0.00009 0.00010 1.00518 D21 -2.94891 0.00005 0.00000 0.00036 0.00038 -2.94853 D22 -1.00128 0.00004 0.00000 0.00126 0.00127 -1.00001 D23 -1.11081 0.00002 0.00000 -0.00037 -0.00038 -1.11119 D24 1.21838 0.00000 0.00000 -0.00010 -0.00010 1.21828 D25 -3.11717 0.00000 0.00000 0.00080 0.00079 -3.11638 D26 3.13534 0.00004 0.00000 -0.00037 -0.00037 3.13497 D27 -0.81866 0.00001 0.00000 -0.00010 -0.00008 -0.81874 D28 1.12898 0.00001 0.00000 0.00080 0.00080 1.12978 D29 -0.02028 0.00003 0.00000 0.00153 0.00153 -0.01875 D30 2.06648 0.00003 0.00000 0.00215 0.00215 2.06863 D31 -2.20254 0.00000 0.00000 0.00219 0.00220 -2.20034 D32 -2.10836 0.00001 0.00000 0.00060 0.00061 -2.10775 D33 -0.02159 0.00000 0.00000 0.00123 0.00123 -0.02036 D34 1.99257 -0.00003 0.00000 0.00127 0.00127 1.99385 D35 2.16178 0.00001 0.00000 0.00049 0.00049 2.16227 D36 -2.03464 0.00000 0.00000 0.00111 0.00111 -2.03353 D37 -0.02048 -0.00003 0.00000 0.00115 0.00116 -0.01932 D38 0.60249 0.00004 0.00000 0.00277 0.00277 0.60526 D39 -2.97359 0.00015 0.00000 0.00691 0.00691 -2.96668 D40 -1.19405 0.00000 0.00000 0.00392 0.00392 -1.19013 D41 -1.63700 0.00007 0.00000 0.00524 0.00523 -1.63177 D42 -1.50023 -0.00003 0.00000 0.00211 0.00211 -1.49812 D43 1.20688 0.00009 0.00000 0.00624 0.00625 1.21313 D44 2.98642 -0.00006 0.00000 0.00326 0.00325 2.98967 D45 2.54347 0.00001 0.00000 0.00458 0.00457 2.54804 D46 2.77818 0.00000 0.00000 0.00215 0.00215 2.78033 D47 -0.79790 0.00012 0.00000 0.00628 0.00628 -0.79161 D48 0.98164 -0.00003 0.00000 0.00330 0.00329 0.98494 D49 0.53869 0.00004 0.00000 0.00462 0.00461 0.54330 D50 1.65329 0.00000 0.00000 -0.00655 -0.00655 1.64675 D51 -0.54524 -0.00008 0.00000 -0.00593 -0.00594 -0.55118 D52 -2.57421 0.00000 0.00000 -0.00618 -0.00618 -2.58038 D53 -0.62781 0.00003 0.00000 -0.00155 -0.00155 -0.62936 D54 2.70480 0.00012 0.00000 0.00072 0.00072 2.70552 D55 2.96815 -0.00013 0.00000 -0.00608 -0.00607 2.96208 D56 0.01757 -0.00004 0.00000 -0.00381 -0.00380 0.01376 D57 1.14633 -0.00008 0.00000 -0.00451 -0.00451 1.14182 D58 -1.80425 0.00001 0.00000 -0.00224 -0.00224 -1.80649 D59 1.24773 -0.00002 0.00000 -0.00579 -0.00579 1.24194 D60 -1.70284 0.00007 0.00000 -0.00352 -0.00352 -1.70637 D61 1.12199 -0.00006 0.00000 0.00068 0.00068 1.12267 D62 3.12996 -0.00008 0.00000 -0.00170 -0.00170 3.12826 D63 -0.99413 -0.00009 0.00000 0.00109 0.00110 -0.99303 D64 1.01384 -0.00011 0.00000 -0.00129 -0.00128 1.01256 D65 -3.12349 -0.00004 0.00000 0.00102 0.00102 -3.12247 D66 -1.11552 -0.00006 0.00000 -0.00136 -0.00136 -1.11688 D67 -0.27936 -0.00004 0.00000 -0.00259 -0.00259 -0.28195 D68 -2.44129 -0.00005 0.00000 -0.00044 -0.00044 -2.44172 D69 0.38871 0.00002 0.00000 0.00343 0.00343 0.39214 D70 0.89909 -0.00004 0.00000 0.00290 0.00289 0.90198 D71 -0.42822 -0.00019 0.00000 0.00488 0.00489 -0.42333 D72 -0.00700 -0.00001 0.00000 -0.00060 -0.00059 -0.00759 D73 -1.77502 0.00004 0.00000 -0.01379 -0.01377 -1.78879 D74 1.90962 -0.00009 0.00000 -0.00193 -0.00192 1.90770 D75 1.83191 -0.00007 0.00000 -0.00190 -0.00190 1.83002 D76 0.06390 -0.00002 0.00000 -0.01509 -0.01508 0.04882 D77 -2.53465 -0.00015 0.00000 -0.00323 -0.00323 -2.53788 D78 -1.93579 0.00009 0.00000 0.00601 0.00601 -1.92977 D79 2.57939 0.00014 0.00000 -0.00719 -0.00717 2.57222 D80 -0.01916 0.00002 0.00000 0.00467 0.00467 -0.01449 D81 -2.32602 0.00010 0.00000 0.00208 0.00208 -2.32393 D82 -1.25649 0.00010 0.00000 -0.00030 -0.00030 -1.25679 D83 1.45182 -0.00008 0.00000 -0.00523 -0.00523 1.44659 D84 2.52134 -0.00008 0.00000 -0.00761 -0.00762 2.51373 D85 -1.88750 -0.00001 0.00000 -0.00003 -0.00003 -1.88754 D86 0.11296 -0.00003 0.00000 -0.00416 -0.00416 0.10880 D87 2.76227 0.00014 0.00000 0.00086 0.00088 2.76314 D88 1.89615 0.00000 0.00000 -0.00251 -0.00251 1.89364 D89 -0.08239 0.00000 0.00000 -0.00329 -0.00329 -0.08568 D90 -2.80004 -0.00009 0.00000 0.00674 0.00676 -2.79328 D91 -2.18289 0.00003 0.00000 0.00213 0.00213 -2.18076 D92 1.87977 0.00000 0.00000 0.00251 0.00251 1.88228 D93 -0.16020 0.00003 0.00000 0.00208 0.00208 -0.15812 D94 2.17180 -0.00002 0.00000 0.00069 0.00069 2.17250 D95 -1.89433 0.00000 0.00000 0.00106 0.00106 -1.89327 D96 0.14889 -0.00004 0.00000 0.00067 0.00067 0.14957 Item Value Threshold Converged? Maximum Force 0.001038 0.000450 NO RMS Force 0.000125 0.000300 YES Maximum Displacement 0.017871 0.001800 NO RMS Displacement 0.003610 0.001200 NO Predicted change in Energy=-5.171011D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.909039 1.465404 0.015398 2 6 0 -0.493930 0.868397 -1.165452 3 6 0 0.574059 1.518251 -2.010863 4 6 0 0.534860 3.058949 -1.945056 5 6 0 -0.580929 3.578810 -1.068704 6 6 0 -0.950038 2.871951 0.069673 7 1 0 -1.358181 0.876591 0.810143 8 1 0 -0.625498 -0.201815 -1.315049 9 1 0 1.559816 1.161652 -1.641703 10 1 0 1.493813 3.431495 -1.525011 11 1 0 -0.757809 4.652882 -1.123662 12 1 0 -1.426738 3.372734 0.906753 13 1 0 0.474895 3.487388 -2.962461 14 1 0 0.513707 1.175274 -3.060403 15 6 0 -2.155139 2.953143 -2.336073 16 6 0 -2.140260 1.555358 -2.399168 17 6 0 -3.929701 2.174155 -1.087038 18 1 0 -1.849936 3.697125 -3.048483 19 1 0 -1.789757 0.872184 -3.147538 20 1 0 -4.975089 2.168864 -1.419978 21 1 0 -3.763289 2.131887 -0.002687 22 8 0 -3.295680 3.370336 -1.611981 23 8 0 -3.254306 1.044027 -1.704626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386773 0.000000 3 C 2.511594 1.509182 0.000000 4 C 2.909916 2.542579 1.542601 0.000000 5 C 2.397795 2.713534 2.543140 1.511037 0.000000 6 C 1.408191 2.397456 2.912731 2.509785 1.389889 7 H 1.086300 2.156380 3.478987 3.992169 3.381741 8 H 2.151767 1.088597 2.209462 3.517943 3.788904 9 H 2.988896 2.128541 1.111377 2.177681 3.279294 10 H 3.465844 3.263414 2.177728 1.111224 2.129430 11 H 3.388265 3.793903 3.519504 2.210498 1.089925 12 H 2.168048 3.381695 3.994342 3.475506 2.158770 13 H 3.856337 3.320689 2.189263 1.105562 2.170124 14 H 3.401314 2.168028 1.105808 2.189219 3.307882 15 C 3.048861 2.911380 3.100516 2.720328 2.115614 16 C 2.711849 2.168957 2.742205 3.102140 2.880279 17 C 3.292733 3.676367 4.644084 4.631561 3.631482 18 H 3.905539 3.658723 3.420511 2.704084 2.354549 19 H 3.336426 2.368089 2.701307 3.410535 3.620586 20 H 4.368973 4.672985 5.618317 5.606023 4.628173 21 H 2.931086 3.692849 4.818911 4.806904 3.654776 22 O 3.460229 3.782709 4.308620 3.857582 2.776416 23 O 2.938761 2.818019 3.869761 4.298313 3.738511 6 7 8 9 10 6 C 0.000000 7 H 2.167104 0.000000 8 H 3.386859 2.493235 0.000000 9 H 3.486158 3.821978 2.596410 0.000000 10 H 2.971282 4.484903 4.211473 2.273798 0.000000 11 H 2.152374 4.284906 4.860269 4.222374 2.592812 12 H 1.085693 2.498952 4.284365 4.505887 3.800862 13 H 3.406322 4.940543 4.187487 2.886261 1.762833 14 H 3.849499 4.309792 2.498084 1.762736 2.899753 15 C 2.691928 3.853036 3.651855 4.182401 3.768487 16 C 3.040596 3.372247 2.560756 3.797278 4.182168 17 C 3.271588 3.449012 4.076147 5.609600 5.584553 18 H 3.348675 4.804813 4.439118 4.475942 3.684044 19 H 3.880031 3.981145 2.422186 3.683879 4.468165 20 H 4.349072 4.441332 4.954802 6.615786 6.591811 21 H 2.909864 2.832137 4.124825 5.653598 5.625262 22 O 2.928888 3.979868 4.469709 5.334324 4.790673 23 O 3.434981 3.153948 2.935050 4.815970 5.317603 11 12 13 14 15 11 H 0.000000 12 H 2.491752 0.000000 13 H 2.501823 4.312791 0.000000 14 H 4.178693 4.932797 2.314513 0.000000 15 C 2.512287 3.350007 2.755877 3.287585 0.000000 16 C 3.623912 3.839412 3.299859 2.761384 1.399287 17 C 4.025708 3.417106 4.964096 4.963448 2.305641 18 H 2.410632 3.991017 2.335857 3.456397 1.074330 19 H 4.410745 4.777217 3.464418 2.324952 2.263266 20 H 4.903427 4.410643 5.815504 5.814216 3.066993 21 H 4.079817 2.797544 5.344141 5.343915 2.950474 22 O 2.885163 3.136395 4.006835 4.629002 1.413928 23 O 4.426494 3.947427 4.632397 4.006655 2.291641 16 17 18 19 20 16 C 0.000000 17 C 2.303626 0.000000 18 H 2.256781 3.239155 0.000000 19 H 1.072211 3.243478 2.827318 0.000000 20 H 3.061284 1.097139 3.841119 3.848660 0.000000 21 H 2.951225 1.097860 3.922724 3.920684 1.865085 22 O 2.291027 1.452032 2.064099 3.296438 2.073841 23 O 1.408881 1.454223 3.288941 2.063111 2.075423 21 22 23 21 H 0.000000 22 O 2.083805 0.000000 23 O 2.083050 2.328521 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.612793 -0.732878 1.441285 2 6 0 1.018448 -1.361506 0.273634 3 6 0 2.091555 -0.743224 -0.588804 4 6 0 2.069584 0.798922 -0.558455 5 6 0 0.961714 1.351216 0.308048 6 6 0 0.587509 0.674916 1.463202 7 1 0 0.159049 -1.298194 2.250348 8 1 0 0.874675 -2.433349 0.149033 9 1 0 3.074177 -1.102177 -0.213617 10 1 0 3.033604 1.170345 -0.149152 11 1 0 0.796614 2.425639 0.228716 12 1 0 0.118382 1.200120 2.289525 13 1 0 2.011946 1.204455 -1.585338 14 1 0 2.024907 -1.109590 -1.630027 15 6 0 -0.622345 0.714086 -0.941209 16 6 0 -0.623104 -0.684860 -0.972090 17 6 0 -2.402449 -0.016126 0.329225 18 1 0 -0.310616 1.438020 -1.671230 19 1 0 -0.281975 -1.388948 -1.705252 20 1 0 -3.448622 -0.017448 -0.001281 21 1 0 -2.233932 -0.035259 1.413906 22 8 0 -1.756466 1.160516 -0.224505 23 8 0 -1.741089 -1.167627 -0.263576 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9529706 1.0817852 0.9947007 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.1572221517 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: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex2_endo\endo_TS_optTS_PM6_6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003585 0.000223 0.001454 Ang= 0.44 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) = -0.613650991585E-02 A.U. after 15 cycles NFock= 14 Conv=0.26D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000140316 0.000317386 0.000209448 2 6 -0.000257716 0.000064662 -0.000441074 3 6 0.000093684 0.000009140 -0.000022551 4 6 -0.000045716 -0.000011511 -0.000013061 5 6 0.000236661 0.000094005 0.000188412 6 6 0.000038742 -0.000230759 -0.000116342 7 1 0.000005460 0.000005165 -0.000002002 8 1 0.000087230 -0.000069335 0.000048636 9 1 -0.000000495 0.000005207 -0.000006116 10 1 0.000000585 -0.000001590 0.000004439 11 1 -0.000054991 -0.000081195 -0.000068332 12 1 -0.000004068 -0.000008969 0.000000045 13 1 -0.000016811 -0.000029142 -0.000006496 14 1 -0.000002349 0.000008091 0.000003417 15 6 -0.000244925 0.000248728 -0.000170263 16 6 0.000371527 -0.000200567 0.000290619 17 6 -0.000018004 -0.000075354 -0.000031015 18 1 0.000049332 0.000049955 0.000161247 19 1 0.000031084 -0.000038380 -0.000054959 20 1 0.000002026 -0.000003145 -0.000004233 21 1 -0.000006778 0.000005697 -0.000003086 22 8 0.000097208 -0.000032420 -0.000084687 23 8 -0.000221370 -0.000025668 0.000117954 ------------------------------------------------------------------- Cartesian Forces: Max 0.000441074 RMS 0.000130700 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000235928 RMS 0.000044669 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 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.07319 0.00099 0.00105 0.00276 0.00500 Eigenvalues --- 0.00741 0.00916 0.01013 0.01203 0.01364 Eigenvalues --- 0.01509 0.01710 0.01875 0.02170 0.02300 Eigenvalues --- 0.02338 0.02539 0.02666 0.02913 0.03069 Eigenvalues --- 0.03361 0.03972 0.04321 0.04808 0.05124 Eigenvalues --- 0.05190 0.05670 0.06184 0.06801 0.06931 Eigenvalues --- 0.07148 0.07821 0.08522 0.08895 0.09964 Eigenvalues --- 0.10183 0.10367 0.10486 0.12662 0.18988 Eigenvalues --- 0.21187 0.22221 0.22759 0.23886 0.24046 Eigenvalues --- 0.24659 0.25110 0.25166 0.26296 0.26781 Eigenvalues --- 0.26899 0.27498 0.28092 0.28558 0.30742 Eigenvalues --- 0.32298 0.32417 0.35662 0.36658 0.42103 Eigenvalues --- 0.54976 0.55418 0.61708 Eigenvectors required to have negative eigenvalues: R6 R15 D77 D79 A53 1 0.56924 0.45044 -0.18507 0.17060 0.15301 D87 D73 D75 R16 D90 1 0.14899 0.14870 -0.14658 0.13081 -0.12874 RFO step: Lambda0=2.884552871D-07 Lambda=-5.24025208D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01115110 RMS(Int)= 0.00017653 Iteration 2 RMS(Cart)= 0.00011945 RMS(Int)= 0.00011905 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00011905 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62062 0.00021 0.00000 0.00404 0.00408 2.62470 R2 2.66109 -0.00022 0.00000 -0.00129 -0.00123 2.65987 R3 2.05281 -0.00001 0.00000 -0.00063 -0.00063 2.05218 R4 2.85194 0.00006 0.00000 0.00211 0.00215 2.85409 R5 2.05715 0.00005 0.00000 0.00159 0.00159 2.05874 R6 4.09873 -0.00024 0.00000 -0.07935 -0.07934 4.01939 R7 2.91509 -0.00001 0.00000 -0.00002 0.00007 2.91516 R8 2.10020 0.00000 0.00000 -0.00021 -0.00021 2.09998 R9 2.08967 -0.00001 0.00000 -0.00041 -0.00041 2.08926 R10 2.85545 -0.00002 0.00000 -0.00204 -0.00213 2.85332 R11 2.09991 0.00000 0.00000 0.00042 0.00042 2.10033 R12 2.08921 -0.00001 0.00000 -0.00005 -0.00005 2.08916 R13 2.62651 -0.00005 0.00000 -0.00360 -0.00358 2.62293 R14 2.05966 -0.00004 0.00000 -0.00212 -0.00213 2.05753 R15 3.99793 0.00005 0.00000 0.07387 0.07359 4.07152 R16 4.44945 0.00000 0.00000 0.01346 0.01349 4.46294 R17 2.05166 0.00000 0.00000 0.00084 0.00084 2.05250 R18 4.55543 -0.00004 0.00000 0.00988 0.00996 4.56540 R19 4.41413 0.00000 0.00000 -0.00235 -0.00223 4.41190 R20 2.64427 0.00018 0.00000 0.00048 0.00043 2.64470 R21 2.03019 -0.00004 0.00000 -0.00340 -0.00336 2.02683 R22 2.67194 -0.00010 0.00000 -0.00635 -0.00632 2.66562 R23 2.02619 0.00007 0.00000 0.00245 0.00245 2.02864 R24 2.66240 0.00021 0.00000 0.00697 0.00702 2.66942 R25 2.07329 0.00000 0.00000 0.00005 0.00005 2.07334 R26 2.07465 0.00000 0.00000 -0.00003 -0.00003 2.07463 R27 2.74394 0.00007 0.00000 0.00225 0.00216 2.74610 R28 2.74808 -0.00005 0.00000 -0.00333 -0.00340 2.74468 A1 2.06182 -0.00001 0.00000 -0.00227 -0.00219 2.05964 A2 2.10992 0.00000 0.00000 -0.00031 -0.00036 2.10956 A3 2.09574 0.00001 0.00000 0.00164 0.00159 2.09733 A4 2.09838 -0.00003 0.00000 -0.00489 -0.00519 2.09320 A5 2.09910 0.00001 0.00000 -0.00371 -0.00381 2.09528 A6 1.69188 -0.00001 0.00000 0.01452 0.01463 1.70650 A7 2.01737 0.00000 0.00000 -0.00233 -0.00239 2.01497 A8 1.65302 0.00005 0.00000 0.01510 0.01509 1.66811 A9 1.71274 0.00000 0.00000 -0.00187 -0.00187 1.71087 A10 1.96946 -0.00004 0.00000 -0.00086 -0.00083 1.96863 A11 1.87910 0.00004 0.00000 -0.00087 -0.00085 1.87825 A12 1.93853 -0.00001 0.00000 0.00113 0.00109 1.93961 A13 1.90587 -0.00002 0.00000 -0.00031 -0.00035 1.90552 A14 1.92717 0.00003 0.00000 0.00029 0.00031 1.92748 A15 1.83812 -0.00001 0.00000 0.00067 0.00068 1.83880 A16 1.96831 0.00002 0.00000 0.00043 0.00052 1.96883 A17 1.90608 0.00000 0.00000 -0.00167 -0.00170 1.90439 A18 1.92748 -0.00001 0.00000 0.00158 0.00159 1.92907 A19 1.87829 -0.00002 0.00000 0.00049 0.00046 1.87875 A20 1.93943 0.00000 0.00000 -0.00051 -0.00061 1.93882 A21 1.83874 0.00001 0.00000 -0.00046 -0.00040 1.83833 A22 2.08995 0.00002 0.00000 0.00446 0.00420 2.09416 A23 2.01488 0.00000 0.00000 0.00326 0.00313 2.01801 A24 1.67124 -0.00001 0.00000 -0.00990 -0.01000 1.66125 A25 1.49835 0.00000 0.00000 -0.00662 -0.00661 1.49174 A26 2.09367 0.00000 0.00000 0.00513 0.00502 2.09869 A27 1.71393 -0.00002 0.00000 -0.01747 -0.01731 1.69662 A28 2.17864 -0.00003 0.00000 -0.02019 -0.02022 2.15842 A29 1.71174 -0.00001 0.00000 -0.00193 -0.00195 1.70979 A30 2.05859 0.00006 0.00000 0.00214 0.00221 2.06080 A31 2.09811 -0.00004 0.00000 -0.00132 -0.00136 2.09675 A32 2.11007 -0.00002 0.00000 -0.00036 -0.00039 2.10967 A33 1.69378 0.00000 0.00000 -0.00228 -0.00234 1.69143 A34 1.89075 -0.00005 0.00000 -0.01160 -0.01154 1.87921 A35 1.77846 0.00004 0.00000 0.00050 0.00047 1.77893 A36 2.29008 0.00006 0.00000 0.01309 0.01248 2.30256 A37 1.90330 -0.00003 0.00000 0.00449 0.00440 1.90770 A38 1.94381 -0.00002 0.00000 0.00639 0.00600 1.94981 A39 1.87424 0.00001 0.00000 0.01190 0.01173 1.88597 A40 1.51785 -0.00003 0.00000 0.02518 0.02546 1.54331 A41 1.77710 0.00007 0.00000 0.00782 0.00790 1.78500 A42 2.30693 0.00000 0.00000 -0.01094 -0.01155 2.29538 A43 1.90912 -0.00003 0.00000 -0.00485 -0.00497 1.90415 A44 1.95123 0.00002 0.00000 -0.00824 -0.00876 1.94247 A45 2.03082 0.00000 0.00000 -0.00013 -0.00013 2.03069 A46 1.88632 0.00000 0.00000 -0.00002 -0.00001 1.88631 A47 1.88589 0.00000 0.00000 0.00043 0.00044 1.88633 A48 1.89928 -0.00001 0.00000 -0.00275 -0.00272 1.89655 A49 1.89562 -0.00001 0.00000 0.00235 0.00239 1.89801 A50 1.85863 0.00003 0.00000 0.00015 0.00005 1.85868 A51 0.96199 -0.00001 0.00000 -0.00198 -0.00205 0.95993 A52 1.10994 -0.00001 0.00000 -0.00360 -0.00373 1.10621 A53 1.44424 0.00002 0.00000 0.02811 0.02810 1.47235 A54 1.76822 0.00000 0.00000 0.02206 0.02188 1.79010 A55 1.86951 0.00007 0.00000 0.00040 0.00043 1.86994 A56 1.86979 -0.00003 0.00000 0.00071 0.00078 1.87056 D1 0.60822 -0.00001 0.00000 0.01616 0.01611 0.62433 D2 -2.93908 -0.00005 0.00000 -0.01537 -0.01536 -2.95444 D3 -1.13001 -0.00005 0.00000 -0.00943 -0.00942 -1.13943 D4 -2.72268 0.00002 0.00000 0.01069 0.01064 -2.71204 D5 0.01320 -0.00003 0.00000 -0.02085 -0.02083 -0.00763 D6 1.82227 -0.00003 0.00000 -0.01490 -0.01488 1.80739 D7 0.00823 0.00000 0.00000 -0.01516 -0.01517 -0.00693 D8 2.95792 0.00000 0.00000 -0.01256 -0.01257 2.94535 D9 -2.94564 -0.00003 0.00000 -0.00952 -0.00952 -2.95517 D10 0.00404 -0.00002 0.00000 -0.00692 -0.00693 -0.00288 D11 -0.57242 0.00001 0.00000 -0.01633 -0.01628 -0.58871 D12 1.53195 -0.00001 0.00000 -0.01783 -0.01780 1.51415 D13 -2.74725 0.00000 0.00000 -0.01693 -0.01691 -2.76416 D14 2.95673 0.00005 0.00000 0.01407 0.01408 2.97081 D15 -1.22209 0.00003 0.00000 0.01256 0.01256 -1.20953 D16 0.78190 0.00004 0.00000 0.01346 0.01346 0.79536 D17 1.18779 0.00003 0.00000 0.00896 0.00901 1.19680 D18 -2.99102 0.00001 0.00000 0.00745 0.00749 -2.98354 D19 -0.98704 0.00002 0.00000 0.00836 0.00838 -0.97865 D20 1.00518 -0.00001 0.00000 -0.00194 -0.00192 1.00326 D21 -2.94853 -0.00002 0.00000 -0.00139 -0.00123 -2.94976 D22 -1.00001 0.00000 0.00000 -0.00447 -0.00443 -1.00444 D23 -1.11119 0.00001 0.00000 -0.00231 -0.00239 -1.11359 D24 1.21828 0.00001 0.00000 -0.00177 -0.00171 1.21658 D25 -3.11638 0.00002 0.00000 -0.00484 -0.00491 -3.12129 D26 3.13497 0.00001 0.00000 -0.00266 -0.00270 3.13227 D27 -0.81874 0.00000 0.00000 -0.00212 -0.00201 -0.82075 D28 1.12978 0.00001 0.00000 -0.00519 -0.00522 1.12456 D29 -0.01875 0.00003 0.00000 0.01521 0.01522 -0.00353 D30 2.06863 0.00001 0.00000 0.01496 0.01498 2.08361 D31 -2.20034 0.00002 0.00000 0.01434 0.01440 -2.18594 D32 -2.10775 0.00002 0.00000 0.01706 0.01705 -2.09070 D33 -0.02036 0.00001 0.00000 0.01682 0.01681 -0.00355 D34 1.99385 0.00001 0.00000 0.01619 0.01624 2.01008 D35 2.16227 0.00002 0.00000 0.01627 0.01627 2.17853 D36 -2.03353 0.00001 0.00000 0.01602 0.01603 -2.01750 D37 -0.01932 0.00001 0.00000 0.01540 0.01545 -0.00387 D38 0.60526 -0.00003 0.00000 -0.01383 -0.01388 0.59138 D39 -2.96668 0.00002 0.00000 0.01822 0.01825 -2.94843 D40 -1.19013 0.00000 0.00000 0.01168 0.01160 -1.17854 D41 -1.63177 0.00000 0.00000 0.01335 0.01340 -1.61837 D42 -1.49812 -0.00002 0.00000 -0.01235 -0.01239 -1.51051 D43 1.21313 0.00002 0.00000 0.01971 0.01973 1.23286 D44 2.98967 0.00000 0.00000 0.01317 0.01308 3.00275 D45 2.54804 0.00001 0.00000 0.01484 0.01488 2.56292 D46 2.78033 -0.00002 0.00000 -0.01181 -0.01185 2.76847 D47 -0.79161 0.00002 0.00000 0.02024 0.02027 -0.77134 D48 0.98494 0.00000 0.00000 0.01370 0.01362 0.99855 D49 0.54330 0.00001 0.00000 0.01537 0.01542 0.55872 D50 1.64675 0.00001 0.00000 -0.01601 -0.01603 1.63071 D51 -0.55118 -0.00001 0.00000 -0.01737 -0.01745 -0.56863 D52 -2.58038 0.00001 0.00000 -0.01743 -0.01746 -2.59785 D53 -0.62936 0.00001 0.00000 0.01337 0.01342 -0.61594 D54 2.70552 0.00001 0.00000 0.01086 0.01091 2.71642 D55 2.96208 -0.00003 0.00000 -0.01967 -0.01973 2.94235 D56 0.01376 -0.00003 0.00000 -0.02218 -0.02223 -0.00847 D57 1.14182 -0.00001 0.00000 -0.00785 -0.00790 1.13392 D58 -1.80649 -0.00001 0.00000 -0.01036 -0.01041 -1.81690 D59 1.24194 0.00000 0.00000 -0.00872 -0.00868 1.23326 D60 -1.70637 0.00000 0.00000 -0.01123 -0.01119 -1.71756 D61 1.12267 0.00003 0.00000 -0.00446 -0.00431 1.11836 D62 3.12826 0.00000 0.00000 -0.00368 -0.00359 3.12467 D63 -0.99303 0.00002 0.00000 -0.00320 -0.00311 -0.99614 D64 1.01256 -0.00001 0.00000 -0.00241 -0.00239 1.01017 D65 -3.12247 0.00003 0.00000 -0.00355 -0.00350 -3.12597 D66 -1.11688 0.00000 0.00000 -0.00276 -0.00279 -1.11966 D67 -0.28195 0.00000 0.00000 -0.00798 -0.00801 -0.28996 D68 -2.44172 -0.00001 0.00000 -0.00082 -0.00097 -2.44269 D69 0.39214 0.00001 0.00000 0.01079 0.01081 0.40295 D70 0.90198 0.00000 0.00000 0.01022 0.01028 0.91226 D71 -0.42333 -0.00002 0.00000 -0.00892 -0.00893 -0.43226 D72 -0.00759 -0.00003 0.00000 0.00389 0.00380 -0.00379 D73 -1.78879 0.00001 0.00000 -0.03868 -0.03849 -1.82728 D74 1.90770 0.00004 0.00000 0.01648 0.01635 1.92405 D75 1.83002 -0.00006 0.00000 -0.04048 -0.04067 1.78935 D76 0.04882 -0.00002 0.00000 -0.08305 -0.08296 -0.03414 D77 -2.53788 0.00001 0.00000 -0.02789 -0.02811 -2.56599 D78 -1.92977 -0.00004 0.00000 0.00683 0.00681 -1.92297 D79 2.57222 0.00000 0.00000 -0.03573 -0.03548 2.53673 D80 -0.01449 0.00003 0.00000 0.01942 0.01936 0.00488 D81 -2.32393 0.00007 0.00000 0.04066 0.04082 -2.28312 D82 -1.25679 0.00006 0.00000 0.03963 0.04006 -1.21673 D83 1.44659 0.00005 0.00000 -0.00704 -0.00716 1.43943 D84 2.51373 0.00005 0.00000 -0.00807 -0.00792 2.50581 D85 -1.88754 0.00001 0.00000 -0.00638 -0.00638 -1.89392 D86 0.10880 -0.00003 0.00000 -0.01747 -0.01746 0.09134 D87 2.76314 0.00001 0.00000 0.02253 0.02237 2.78551 D88 1.89364 0.00002 0.00000 0.00174 0.00161 1.89525 D89 -0.08568 -0.00001 0.00000 -0.01353 -0.01346 -0.09914 D90 -2.79328 0.00002 0.00000 0.03078 0.03078 -2.76250 D91 -2.18076 0.00001 0.00000 0.00840 0.00840 -2.17236 D92 1.88228 0.00002 0.00000 0.01041 0.01038 1.89266 D93 -0.15812 0.00002 0.00000 0.00897 0.00893 -0.14919 D94 2.17250 0.00000 0.00000 0.00283 0.00281 2.17530 D95 -1.89327 -0.00001 0.00000 0.00451 0.00453 -1.88875 D96 0.14957 -0.00001 0.00000 0.00256 0.00257 0.15214 Item Value Threshold Converged? Maximum Force 0.000236 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.042494 0.001800 NO RMS Displacement 0.011155 0.001200 NO Predicted change in Energy=-2.716626D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.913200 1.475663 0.012422 2 6 0 -0.513641 0.881152 -1.177556 3 6 0 0.568299 1.522045 -2.014050 4 6 0 0.544339 3.062887 -1.943590 5 6 0 -0.558442 3.591167 -1.057801 6 6 0 -0.940359 2.881665 0.072363 7 1 0 -1.364591 0.886794 0.805396 8 1 0 -0.644676 -0.190568 -1.322895 9 1 0 1.546928 1.154538 -1.637047 10 1 0 1.510785 3.423338 -1.529621 11 1 0 -0.739216 4.663075 -1.119521 12 1 0 -1.415384 3.382622 0.910866 13 1 0 0.481312 3.496439 -2.958612 14 1 0 0.513250 1.182756 -3.064850 15 6 0 -2.164663 2.943291 -2.339372 16 6 0 -2.131458 1.545027 -2.388315 17 6 0 -3.934508 2.159633 -1.089110 18 1 0 -1.843806 3.692611 -3.036465 19 1 0 -1.799289 0.867460 -3.151852 20 1 0 -4.978210 2.150013 -1.427283 21 1 0 -3.773626 2.124153 -0.003695 22 8 0 -3.301394 3.357628 -1.614173 23 8 0 -3.252619 1.031652 -1.699210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388934 0.000000 3 C 2.510693 1.510319 0.000000 4 C 2.910272 2.542852 1.542638 0.000000 5 C 2.397204 2.713029 2.542680 1.509910 0.000000 6 C 1.407541 2.397172 2.911655 2.510227 1.387993 7 H 1.085969 2.157833 3.476907 3.992032 3.381570 8 H 2.152092 1.089439 2.209535 3.519089 3.791995 9 H 2.979278 2.128806 1.111264 2.177372 3.271891 10 H 3.470885 3.268786 2.176664 1.111446 2.128963 11 H 3.386910 3.789089 3.517932 2.210703 1.088796 12 H 2.166999 3.381124 3.993981 3.477164 2.157195 13 H 3.854250 3.316899 2.190433 1.105536 2.168674 14 H 3.404432 2.169643 1.105590 2.189311 3.313188 15 C 3.041549 2.885846 3.097556 2.740372 2.154555 16 C 2.693047 2.126970 2.725673 3.108307 2.903676 17 C 3.287778 3.653035 4.640830 4.648234 3.667163 18 H 3.882859 3.623422 3.402196 2.700772 2.361686 19 H 3.341809 2.356040 2.707129 3.431092 3.652852 20 H 4.364837 4.648090 5.612700 5.621251 4.663452 21 H 2.933059 3.681100 4.822486 4.825892 3.687909 22 O 3.448343 3.754349 4.301603 3.871053 2.808536 23 O 2.932526 2.792271 3.865104 4.313065 3.771089 6 7 8 9 10 6 C 0.000000 7 H 2.167215 0.000000 8 H 3.387150 2.491708 0.000000 9 H 3.477304 3.809744 2.590584 0.000000 10 H 2.977897 4.489337 4.212964 2.271629 0.000000 11 H 2.152782 4.284472 4.858822 4.219493 2.601468 12 H 1.086138 2.498573 4.283850 4.497945 3.810525 13 H 3.403808 4.938154 4.187772 2.892503 1.762718 14 H 3.852451 4.311923 2.502243 1.762926 2.893478 15 C 2.705398 3.841726 3.628313 4.179570 3.794082 16 C 3.043067 3.349798 2.521494 3.774574 4.187045 17 C 3.291698 3.437113 4.049826 5.599695 5.607336 18 H 3.337464 4.781438 4.410591 4.460635 3.687326 19 H 3.897479 3.981098 2.407828 3.684320 4.485615 20 H 4.369038 4.431571 4.926330 6.603968 6.613538 21 H 2.933771 2.826506 4.109568 5.649450 5.651666 22 O 2.940311 3.963653 4.442149 5.325444 4.813371 23 O 3.450734 3.139854 2.904618 4.801522 5.332818 11 12 13 14 15 11 H 0.000000 12 H 2.493840 0.000000 13 H 2.496595 4.310832 0.000000 14 H 4.179186 4.936128 2.316341 0.000000 15 C 2.545111 3.364295 2.773196 3.285882 0.000000 16 C 3.642856 3.843711 3.310561 2.753801 1.399514 17 C 4.059315 3.441162 4.978107 4.963908 2.304262 18 H 2.415904 3.982595 2.334677 3.443238 1.072552 19 H 4.434052 4.793653 3.485688 2.335555 2.258915 20 H 4.937536 4.436214 5.827882 5.811484 3.062228 21 H 4.110819 2.825150 5.359030 5.351093 2.952140 22 O 2.917812 3.151743 4.016921 4.624504 1.410584 23 O 4.454264 3.964214 4.647958 4.008688 2.290812 16 17 18 19 20 16 C 0.000000 17 C 2.305788 0.000000 18 H 2.261627 3.242414 0.000000 19 H 1.073509 3.237865 2.827857 0.000000 20 H 3.064895 1.097163 3.846240 3.837267 0.000000 21 H 2.952712 1.097846 3.921984 3.922776 1.865018 22 O 2.292066 1.453175 2.063902 3.289638 2.074843 23 O 1.412594 1.452423 3.294496 2.061382 2.074208 21 22 23 21 H 0.000000 22 O 2.082811 0.000000 23 O 2.083212 2.328041 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.598684 -0.693669 1.455495 2 6 0 0.980562 -1.354158 0.294866 3 6 0 2.075786 -0.780893 -0.572839 4 6 0 2.089784 0.761677 -0.576320 5 6 0 1.002510 1.358763 0.284583 6 6 0 0.606151 0.713832 1.447978 7 1 0 0.134984 -1.232586 2.276396 8 1 0 0.822929 -2.428061 0.201263 9 1 0 3.046054 -1.153886 -0.179948 10 1 0 3.065811 1.117657 -0.181399 11 1 0 0.847914 2.430607 0.171771 12 1 0 0.145655 1.265923 2.262125 13 1 0 2.034858 1.147523 -1.610880 14 1 0 2.009800 -1.168677 -1.606086 15 6 0 -0.622320 0.689954 -0.962306 16 6 0 -0.623527 -0.709442 -0.944183 17 6 0 -2.407702 0.010881 0.326452 18 1 0 -0.284940 1.396894 -1.694957 19 1 0 -0.309984 -1.430780 -1.674789 20 1 0 -3.452172 0.010756 -0.009482 21 1 0 -2.245016 0.023494 1.412104 22 8 0 -1.746730 1.166404 -0.256299 23 8 0 -1.755204 -1.161470 -0.229760 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9553827 1.0800853 0.9927985 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.0936586810 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: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex2_endo\endo_TS_optTS_PM6_6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999898 0.013083 -0.000077 0.005792 Ang= 1.64 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) = -0.614317082892E-02 A.U. after 16 cycles NFock= 15 Conv=0.24D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000259537 0.000280795 0.000548339 2 6 -0.000369467 -0.000216774 -0.000618017 3 6 0.000118799 0.000117144 -0.000052320 4 6 -0.000093207 0.000112452 0.000165325 5 6 -0.000399377 -0.000300564 -0.000523565 6 6 -0.000099751 -0.000005362 0.000176876 7 1 0.000067079 -0.000002482 0.000037488 8 1 0.000032092 -0.000102193 0.000041088 9 1 0.000037419 -0.000009627 -0.000044761 10 1 -0.000043569 0.000111864 -0.000014199 11 1 0.000162929 0.000046782 0.000104054 12 1 0.000022869 -0.000003069 0.000026498 13 1 -0.000061374 -0.000131860 -0.000066613 14 1 -0.000035090 -0.000000594 -0.000010265 15 6 0.000506022 0.000483878 0.000391243 16 6 0.000005959 -0.000290889 -0.000045498 17 6 0.000049912 -0.000068364 0.000141991 18 1 -0.000094923 0.000088728 -0.000142068 19 1 0.000275369 -0.000058100 -0.000133375 20 1 -0.000006342 0.000010365 -0.000004320 21 1 -0.000000528 -0.000012611 0.000029409 22 8 0.000237929 0.000144063 -0.000128976 23 8 -0.000053215 -0.000193582 0.000121664 ------------------------------------------------------------------- Cartesian Forces: Max 0.000618017 RMS 0.000201565 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000609088 RMS 0.000088682 Search for a saddle point. Step number 6 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 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.07013 0.00088 0.00184 0.00276 0.00500 Eigenvalues --- 0.00733 0.00916 0.01010 0.01223 0.01363 Eigenvalues --- 0.01508 0.01712 0.01874 0.02170 0.02301 Eigenvalues --- 0.02343 0.02569 0.02674 0.02924 0.03070 Eigenvalues --- 0.03354 0.03967 0.04339 0.04799 0.05125 Eigenvalues --- 0.05202 0.05670 0.06209 0.06799 0.06931 Eigenvalues --- 0.07148 0.07822 0.08523 0.08895 0.09961 Eigenvalues --- 0.10186 0.10371 0.10488 0.12660 0.18993 Eigenvalues --- 0.21214 0.22228 0.22763 0.23886 0.24050 Eigenvalues --- 0.24667 0.25111 0.25166 0.26297 0.26781 Eigenvalues --- 0.26899 0.27498 0.28094 0.28561 0.30745 Eigenvalues --- 0.32299 0.32424 0.35662 0.36657 0.42110 Eigenvalues --- 0.54969 0.55414 0.61727 Eigenvectors required to have negative eigenvalues: R6 R15 D77 D79 D73 1 0.58669 0.43838 -0.17681 0.17256 0.15366 A53 D87 D75 D90 R16 1 0.14733 0.14144 -0.13978 -0.13433 0.13335 RFO step: Lambda0=4.496939318D-06 Lambda=-2.54688041D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00508495 RMS(Int)= 0.00002653 Iteration 2 RMS(Cart)= 0.00002551 RMS(Int)= 0.00001555 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001555 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62470 0.00061 0.00000 -0.00099 -0.00099 2.62372 R2 2.65987 -0.00002 0.00000 0.00084 0.00084 2.66071 R3 2.05218 0.00000 0.00000 0.00006 0.00006 2.05224 R4 2.85409 0.00016 0.00000 -0.00050 -0.00049 2.85360 R5 2.05874 0.00009 0.00000 -0.00032 -0.00032 2.05842 R6 4.01939 -0.00042 0.00000 0.02444 0.02444 4.04383 R7 2.91516 0.00003 0.00000 -0.00019 -0.00017 2.91499 R8 2.09998 0.00002 0.00000 0.00005 0.00005 2.10003 R9 2.08926 0.00001 0.00000 0.00020 0.00020 2.08946 R10 2.85332 -0.00007 0.00000 0.00030 0.00028 2.85359 R11 2.10033 -0.00001 0.00000 -0.00026 -0.00026 2.10007 R12 2.08916 0.00001 0.00000 0.00019 0.00019 2.08935 R13 2.62293 0.00024 0.00000 0.00059 0.00059 2.62352 R14 2.05753 0.00002 0.00000 0.00070 0.00070 2.05822 R15 4.07152 -0.00030 0.00000 -0.01878 -0.01880 4.05272 R16 4.46294 -0.00005 0.00000 0.00093 0.00093 4.46387 R17 2.05250 0.00001 0.00000 -0.00023 -0.00023 2.05227 R18 4.56540 0.00001 0.00000 0.00412 0.00414 4.56954 R19 4.41190 -0.00013 0.00000 -0.00852 -0.00850 4.40340 R20 2.64470 0.00033 0.00000 -0.00021 -0.00022 2.64448 R21 2.02683 0.00002 0.00000 0.00123 0.00123 2.02806 R22 2.66562 -0.00021 0.00000 0.00132 0.00132 2.66694 R23 2.02864 0.00022 0.00000 -0.00033 -0.00033 2.02831 R24 2.66942 0.00011 0.00000 -0.00202 -0.00201 2.66741 R25 2.07334 0.00001 0.00000 -0.00003 -0.00003 2.07331 R26 2.07463 0.00003 0.00000 0.00003 0.00003 2.07465 R27 2.74610 0.00022 0.00000 -0.00001 -0.00002 2.74608 R28 2.74468 0.00010 0.00000 0.00121 0.00121 2.74589 A1 2.05964 -0.00009 0.00000 0.00058 0.00058 2.06022 A2 2.10956 0.00006 0.00000 0.00031 0.00031 2.10986 A3 2.09733 0.00004 0.00000 -0.00033 -0.00033 2.09700 A4 2.09320 -0.00005 0.00000 0.00118 0.00115 2.09435 A5 2.09528 0.00001 0.00000 0.00092 0.00091 2.09619 A6 1.70650 0.00003 0.00000 -0.00315 -0.00313 1.70337 A7 2.01497 0.00004 0.00000 0.00092 0.00093 2.01590 A8 1.66811 -0.00006 0.00000 -0.00553 -0.00554 1.66257 A9 1.71087 0.00004 0.00000 0.00153 0.00153 1.71241 A10 1.96863 0.00001 0.00000 0.00023 0.00024 1.96887 A11 1.87825 0.00001 0.00000 0.00039 0.00039 1.87864 A12 1.93961 -0.00001 0.00000 -0.00053 -0.00054 1.93907 A13 1.90552 -0.00001 0.00000 0.00067 0.00066 1.90618 A14 1.92748 0.00000 0.00000 -0.00044 -0.00043 1.92705 A15 1.83880 0.00000 0.00000 -0.00031 -0.00030 1.83849 A16 1.96883 0.00004 0.00000 0.00023 0.00023 1.96906 A17 1.90439 0.00003 0.00000 0.00152 0.00152 1.90590 A18 1.92907 -0.00007 0.00000 -0.00188 -0.00185 1.92722 A19 1.87875 -0.00004 0.00000 -0.00003 -0.00002 1.87873 A20 1.93882 0.00005 0.00000 0.00021 0.00018 1.93899 A21 1.83833 -0.00001 0.00000 0.00003 0.00004 1.83837 A22 2.09416 0.00006 0.00000 0.00045 0.00044 2.09460 A23 2.01801 -0.00005 0.00000 -0.00182 -0.00182 2.01619 A24 1.66125 -0.00004 0.00000 0.00001 -0.00002 1.66123 A25 1.49174 -0.00003 0.00000 0.00097 0.00096 1.49270 A26 2.09869 -0.00004 0.00000 -0.00201 -0.00203 2.09666 A27 1.69662 0.00005 0.00000 0.00495 0.00497 1.70158 A28 2.15842 0.00005 0.00000 0.00494 0.00494 2.16336 A29 1.70979 0.00006 0.00000 0.00336 0.00337 1.71315 A30 2.06080 0.00002 0.00000 -0.00044 -0.00043 2.06037 A31 2.09675 -0.00002 0.00000 0.00026 0.00026 2.09701 A32 2.10967 0.00001 0.00000 0.00024 0.00024 2.10992 A33 1.69143 -0.00002 0.00000 0.00615 0.00613 1.69756 A34 1.87921 -0.00002 0.00000 0.00264 0.00265 1.88186 A35 1.77893 -0.00011 0.00000 -0.00124 -0.00125 1.77769 A36 2.30256 -0.00001 0.00000 -0.00306 -0.00313 2.29943 A37 1.90770 0.00003 0.00000 -0.00133 -0.00132 1.90638 A38 1.94981 -0.00003 0.00000 -0.00182 -0.00185 1.94796 A39 1.88597 0.00004 0.00000 -0.00272 -0.00274 1.88323 A40 1.54331 0.00001 0.00000 -0.00774 -0.00771 1.53560 A41 1.78500 -0.00016 0.00000 -0.00772 -0.00771 1.77729 A42 2.29538 -0.00005 0.00000 0.00316 0.00309 2.29847 A43 1.90415 0.00002 0.00000 0.00197 0.00194 1.90609 A44 1.94247 0.00008 0.00000 0.00504 0.00495 1.94742 A45 2.03069 0.00000 0.00000 0.00010 0.00010 2.03079 A46 1.88631 -0.00004 0.00000 -0.00023 -0.00022 1.88609 A47 1.88633 -0.00004 0.00000 -0.00023 -0.00022 1.88611 A48 1.89655 0.00000 0.00000 0.00078 0.00078 1.89734 A49 1.89801 -0.00001 0.00000 -0.00053 -0.00053 1.89748 A50 1.85868 0.00010 0.00000 0.00011 0.00010 1.85878 A51 0.95993 0.00002 0.00000 0.00104 0.00102 0.96095 A52 1.10621 0.00001 0.00000 0.00213 0.00212 1.10833 A53 1.47235 -0.00009 0.00000 -0.00782 -0.00782 1.46452 A54 1.79010 -0.00012 0.00000 -0.01141 -0.01143 1.77867 A55 1.86994 -0.00003 0.00000 -0.00025 -0.00025 1.86969 A56 1.87056 -0.00013 0.00000 -0.00087 -0.00085 1.86971 D1 0.62433 -0.00003 0.00000 -0.00536 -0.00537 0.61896 D2 -2.95444 -0.00004 0.00000 0.00270 0.00270 -2.95174 D3 -1.13943 0.00003 0.00000 0.00280 0.00281 -1.13662 D4 -2.71204 0.00000 0.00000 -0.00216 -0.00217 -2.71421 D5 -0.00763 0.00000 0.00000 0.00590 0.00590 -0.00172 D6 1.80739 0.00007 0.00000 0.00600 0.00601 1.81339 D7 -0.00693 -0.00001 0.00000 0.00603 0.00603 -0.00091 D8 2.94535 0.00002 0.00000 0.00645 0.00645 2.95180 D9 -2.95517 -0.00004 0.00000 0.00278 0.00278 -2.95239 D10 -0.00288 -0.00001 0.00000 0.00320 0.00320 0.00032 D11 -0.58871 0.00001 0.00000 -0.00003 -0.00002 -0.58872 D12 1.51415 0.00001 0.00000 0.00121 0.00122 1.51536 D13 -2.76416 0.00001 0.00000 0.00079 0.00079 -2.76336 D14 2.97081 0.00002 0.00000 -0.00773 -0.00773 2.96308 D15 -1.20953 0.00002 0.00000 -0.00649 -0.00649 -1.21602 D16 0.79536 0.00002 0.00000 -0.00692 -0.00692 0.78844 D17 1.19680 0.00000 0.00000 -0.00684 -0.00683 1.18997 D18 -2.98354 0.00000 0.00000 -0.00560 -0.00559 -2.98913 D19 -0.97865 0.00000 0.00000 -0.00603 -0.00602 -0.98467 D20 1.00326 -0.00003 0.00000 -0.00404 -0.00402 0.99924 D21 -2.94976 -0.00007 0.00000 -0.00462 -0.00462 -2.95438 D22 -1.00444 0.00001 0.00000 -0.00162 -0.00161 -1.00606 D23 -1.11359 0.00003 0.00000 -0.00342 -0.00341 -1.11699 D24 1.21658 -0.00001 0.00000 -0.00400 -0.00400 1.21258 D25 -3.12129 0.00007 0.00000 -0.00099 -0.00100 -3.12229 D26 3.13227 0.00000 0.00000 -0.00350 -0.00348 3.12879 D27 -0.82075 -0.00004 0.00000 -0.00408 -0.00408 -0.82483 D28 1.12456 0.00004 0.00000 -0.00107 -0.00107 1.12349 D29 -0.00353 0.00001 0.00000 0.00388 0.00388 0.00034 D30 2.08361 0.00000 0.00000 0.00502 0.00503 2.08864 D31 -2.18594 -0.00004 0.00000 0.00489 0.00491 -2.18103 D32 -2.09070 -0.00001 0.00000 0.00279 0.00278 -2.08792 D33 -0.00355 -0.00002 0.00000 0.00393 0.00393 0.00038 D34 2.01008 -0.00005 0.00000 0.00380 0.00381 2.01390 D35 2.17853 0.00000 0.00000 0.00301 0.00301 2.18154 D36 -2.01750 -0.00001 0.00000 0.00416 0.00416 -2.01334 D37 -0.00387 -0.00004 0.00000 0.00402 0.00404 0.00017 D38 0.59138 0.00004 0.00000 -0.00363 -0.00363 0.58775 D39 -2.94843 -0.00004 0.00000 -0.01298 -0.01297 -2.96141 D40 -1.17854 0.00000 0.00000 -0.00953 -0.00955 -1.18808 D41 -1.61837 -0.00002 0.00000 -0.01035 -0.01035 -1.62872 D42 -1.51051 0.00001 0.00000 -0.00565 -0.00565 -1.51616 D43 1.23286 -0.00008 0.00000 -0.01500 -0.01499 1.21786 D44 3.00275 -0.00003 0.00000 -0.01156 -0.01156 2.99119 D45 2.56292 -0.00005 0.00000 -0.01238 -0.01237 2.55055 D46 2.76847 0.00002 0.00000 -0.00578 -0.00577 2.76270 D47 -0.77134 -0.00006 0.00000 -0.01513 -0.01512 -0.78646 D48 0.99855 -0.00002 0.00000 -0.01169 -0.01169 0.98687 D49 0.55872 -0.00004 0.00000 -0.01251 -0.01249 0.54623 D50 1.63071 0.00007 0.00000 0.00994 0.00996 1.64067 D51 -0.56863 0.00003 0.00000 0.01089 0.01091 -0.55771 D52 -2.59785 0.00006 0.00000 0.01081 0.01083 -2.58702 D53 -0.61594 -0.00002 0.00000 -0.00144 -0.00143 -0.61737 D54 2.71642 -0.00005 0.00000 -0.00186 -0.00186 2.71457 D55 2.94235 0.00007 0.00000 0.00826 0.00826 2.95061 D56 -0.00847 0.00004 0.00000 0.00784 0.00783 -0.00064 D57 1.13392 -0.00002 0.00000 0.00169 0.00168 1.13560 D58 -1.81690 -0.00005 0.00000 0.00127 0.00126 -1.81565 D59 1.23326 0.00003 0.00000 0.00425 0.00425 1.23752 D60 -1.71756 0.00001 0.00000 0.00383 0.00383 -1.71373 D61 1.11836 0.00000 0.00000 -0.00163 -0.00163 1.11674 D62 3.12467 -0.00001 0.00000 -0.00266 -0.00266 3.12202 D63 -0.99614 -0.00006 0.00000 -0.00299 -0.00299 -0.99913 D64 1.01017 -0.00008 0.00000 -0.00403 -0.00402 1.00615 D65 -3.12597 -0.00005 0.00000 -0.00291 -0.00292 -3.12889 D66 -1.11966 -0.00006 0.00000 -0.00394 -0.00395 -1.12361 D67 -0.28996 0.00002 0.00000 0.00561 0.00562 -0.28435 D68 -2.44269 -0.00006 0.00000 0.00263 0.00263 -2.44006 D69 0.40295 -0.00004 0.00000 -0.00765 -0.00767 0.39528 D70 0.91226 -0.00004 0.00000 -0.00874 -0.00875 0.90352 D71 -0.43226 0.00000 0.00000 -0.00677 -0.00676 -0.43902 D72 -0.00379 0.00001 0.00000 0.00382 0.00380 0.00001 D73 -1.82728 -0.00002 0.00000 0.01597 0.01598 -1.81130 D74 1.92405 -0.00014 0.00000 -0.00554 -0.00556 1.91849 D75 1.78935 0.00016 0.00000 0.01824 0.01822 1.80757 D76 -0.03414 0.00013 0.00000 0.03039 0.03040 -0.00374 D77 -2.56599 0.00001 0.00000 0.00888 0.00886 -2.55714 D78 -1.92297 0.00013 0.00000 0.00458 0.00457 -1.91840 D79 2.53673 0.00010 0.00000 0.01673 0.01675 2.55348 D80 0.00488 -0.00002 0.00000 -0.00478 -0.00480 0.00008 D81 -2.28312 -0.00006 0.00000 -0.01016 -0.01015 -2.29326 D82 -1.21673 -0.00005 0.00000 -0.00765 -0.00760 -1.22433 D83 1.43943 -0.00005 0.00000 0.00364 0.00363 1.44306 D84 2.50581 -0.00004 0.00000 0.00615 0.00618 2.51199 D85 -1.89392 0.00009 0.00000 0.00331 0.00331 -1.89061 D86 0.09134 0.00004 0.00000 0.00519 0.00519 0.09653 D87 2.78551 0.00001 0.00000 -0.00599 -0.00601 2.77950 D88 1.89525 -0.00002 0.00000 -0.00352 -0.00353 1.89172 D89 -0.09914 0.00000 0.00000 0.00246 0.00248 -0.09667 D90 -2.76250 -0.00005 0.00000 -0.01394 -0.01396 -2.77647 D91 -2.17236 -0.00004 0.00000 -0.00328 -0.00328 -2.17564 D92 1.89266 -0.00001 0.00000 -0.00377 -0.00377 1.88889 D93 -0.14919 -0.00005 0.00000 -0.00360 -0.00360 -0.15279 D94 2.17530 0.00001 0.00000 0.00038 0.00038 2.17568 D95 -1.88875 -0.00002 0.00000 -0.00001 -0.00001 -1.88875 D96 0.15214 0.00002 0.00000 0.00070 0.00069 0.15283 Item Value Threshold Converged? Maximum Force 0.000609 0.000450 NO RMS Force 0.000089 0.000300 YES Maximum Displacement 0.019294 0.001800 NO RMS Displacement 0.005086 0.001200 NO Predicted change in Energy=-1.057256D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.916098 1.473312 0.013534 2 6 0 -0.511060 0.877327 -1.173239 3 6 0 0.569458 1.519440 -2.010172 4 6 0 0.539175 3.060353 -1.945934 5 6 0 -0.563946 3.587991 -1.059936 6 6 0 -0.944055 2.879805 0.072046 7 1 0 -1.368412 0.885298 0.806657 8 1 0 -0.643111 -0.193972 -1.319466 9 1 0 1.549138 1.156743 -1.631174 10 1 0 1.504764 3.428137 -1.536811 11 1 0 -0.739325 4.661385 -1.117807 12 1 0 -1.417775 3.381547 0.910661 13 1 0 0.471102 3.487621 -2.963401 14 1 0 0.516697 1.176128 -3.059895 15 6 0 -2.162198 2.949146 -2.339309 16 6 0 -2.132731 1.551209 -2.396045 17 6 0 -3.929404 2.160886 -1.087591 18 1 0 -1.848178 3.699515 -3.039378 19 1 0 -1.791042 0.874598 -3.155973 20 1 0 -4.974521 2.152551 -1.421351 21 1 0 -3.763781 2.120459 -0.003049 22 8 0 -3.298765 3.360884 -1.611020 23 8 0 -3.250101 1.034679 -1.705322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388411 0.000000 3 C 2.510855 1.510062 0.000000 4 C 2.911363 2.542764 1.542548 0.000000 5 C 2.397544 2.713546 2.542923 1.510057 0.000000 6 C 1.407987 2.397527 2.911520 2.510939 1.388306 7 H 1.085999 2.157569 3.477356 3.993308 3.381699 8 H 2.152034 1.089267 2.209792 3.518649 3.791684 9 H 2.980381 2.128895 1.111288 2.177804 3.271453 10 H 3.476418 3.271447 2.177612 1.111310 2.128973 11 H 3.387476 3.791342 3.518671 2.209901 1.089166 12 H 2.167459 3.381699 3.993470 3.477493 2.157521 13 H 3.852779 3.314054 2.189076 1.105636 2.169004 14 H 3.403996 2.169110 1.105697 2.188999 3.314319 15 C 3.044129 2.894548 3.100700 2.732129 2.144605 16 C 2.700433 2.139904 2.729787 3.101483 2.897371 17 C 3.281043 3.652388 4.637065 4.638318 3.655640 18 H 3.891661 3.638008 3.414228 2.702517 2.362177 19 H 3.342119 2.359999 2.701970 3.416376 3.641653 20 H 4.357873 4.648682 5.610994 5.612498 4.652342 21 H 2.920337 3.673542 4.813183 4.813900 3.675541 22 O 3.446622 3.759123 4.302719 3.864230 2.799019 23 O 2.931627 2.794677 3.862249 4.303471 3.761830 6 7 8 9 10 6 C 0.000000 7 H 2.167439 0.000000 8 H 3.387474 2.492245 0.000000 9 H 3.476480 3.811666 2.593752 0.000000 10 H 2.980907 4.495889 4.216668 2.273786 0.000000 11 H 2.152137 4.284641 4.860496 4.217004 2.594687 12 H 1.086016 2.498902 4.284613 4.495915 3.812286 13 H 3.403828 4.936520 4.183075 2.893092 1.762713 14 H 3.852969 4.311432 2.500285 1.762826 2.892682 15 C 2.702465 3.845344 3.636880 4.181887 3.784185 16 C 3.044601 3.359304 2.534491 3.781110 4.182406 17 C 3.282363 3.431323 4.049549 5.596267 5.598027 18 H 3.342203 4.789779 4.423746 4.471072 3.684233 19 H 3.893373 3.985118 2.415025 3.682583 4.472649 20 H 4.359334 4.424248 4.927237 6.602559 6.604665 21 H 2.921147 2.814079 4.102210 5.639738 5.640923 22 O 2.934077 3.962317 4.446854 5.325487 4.804573 23 O 3.446938 3.142150 2.907725 4.801364 5.325954 11 12 13 14 15 11 H 0.000000 12 H 2.492582 0.000000 13 H 2.499815 4.311318 0.000000 14 H 4.182860 4.936737 2.313955 0.000000 15 C 2.539370 3.362060 2.759296 3.292311 0.000000 16 C 3.639872 3.846506 3.294166 2.756964 1.399398 17 C 4.053395 3.433847 4.964206 4.962615 2.304597 18 H 2.418095 3.986121 2.330178 3.458400 1.073201 19 H 4.427187 4.791830 3.461541 2.329336 2.260187 20 H 4.931864 4.427094 5.815079 5.813063 3.063719 21 H 4.104427 2.815840 5.344815 5.344021 2.951254 22 O 2.912953 3.146018 4.007106 4.629271 1.411283 23 O 4.449963 3.963405 4.631095 4.005452 2.291431 16 17 18 19 20 16 C 0.000000 17 C 2.304733 0.000000 18 H 2.260546 3.241659 0.000000 19 H 1.073333 3.241194 2.827899 0.000000 20 H 3.063888 1.097149 3.845145 3.844037 0.000000 21 H 2.951406 1.097860 3.922021 3.922346 1.865074 22 O 2.291468 1.453162 2.063755 3.292678 2.074657 23 O 1.411531 1.453061 3.293395 2.063703 2.074585 21 22 23 21 H 0.000000 22 O 2.083378 0.000000 23 O 2.083391 2.328625 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.598465 -0.702234 1.453079 2 6 0 0.987917 -1.356326 0.291970 3 6 0 2.079542 -0.773115 -0.573193 4 6 0 2.081735 0.769431 -0.574270 5 6 0 0.992163 1.357217 0.290376 6 6 0 0.600151 0.705751 1.451975 7 1 0 0.135928 -1.246488 2.271150 8 1 0 0.833064 -2.429838 0.191493 9 1 0 3.052356 -1.139987 -0.180768 10 1 0 3.055854 1.133795 -0.182682 11 1 0 0.839182 2.430653 0.187352 12 1 0 0.139177 1.252411 2.269347 13 1 0 2.020064 1.154577 -1.608818 14 1 0 2.016940 -1.159375 -1.607335 15 6 0 -0.622362 0.698571 -0.958155 16 6 0 -0.622355 -0.700824 -0.955641 17 6 0 -2.402536 0.001397 0.328739 18 1 0 -0.294448 1.411850 -1.689910 19 1 0 -0.296849 -1.416046 -1.686769 20 1 0 -3.448439 0.000944 -0.002657 21 1 0 -2.235056 0.003445 1.413746 22 8 0 -1.748201 1.164614 -0.246110 23 8 0 -1.748560 -1.164007 -0.241818 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9528684 1.0820081 0.9948591 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.1644644830 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: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex2_endo\endo_TS_optTS_PM6_6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.003180 0.000153 -0.001505 Ang= -0.40 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) = -0.615298757481E-02 A.U. after 15 cycles NFock= 14 Conv=0.41D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000022501 0.000058401 0.000025954 2 6 0.000016816 -0.000042217 -0.000021402 3 6 0.000056840 0.000018049 -0.000028738 4 6 0.000021767 0.000019936 0.000027499 5 6 0.000003074 -0.000085355 0.000004928 6 6 0.000062273 0.000018884 -0.000068105 7 1 0.000002562 0.000000727 0.000003901 8 1 -0.000016241 -0.000006188 -0.000017294 9 1 0.000010176 0.000015124 -0.000002851 10 1 -0.000002058 0.000007089 0.000007028 11 1 -0.000031595 -0.000016035 -0.000036131 12 1 -0.000025150 -0.000005840 -0.000010343 13 1 -0.000017621 0.000004482 -0.000025654 14 1 -0.000001758 -0.000006390 0.000002966 15 6 -0.000002565 -0.000019622 0.000023184 16 6 0.000017637 0.000038464 0.000029589 17 6 -0.000017353 -0.000003113 -0.000018312 18 1 0.000027704 0.000018765 0.000085565 19 1 0.000019788 -0.000017612 0.000048842 20 1 0.000001117 0.000004420 -0.000001238 21 1 -0.000004293 -0.000001421 -0.000004478 22 8 -0.000000659 -0.000020475 -0.000003534 23 8 -0.000097962 0.000019927 -0.000021376 ------------------------------------------------------------------- Cartesian Forces: Max 0.000097962 RMS 0.000029848 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000085844 RMS 0.000017871 Search for a saddle point. Step number 7 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 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.07061 0.00090 0.00128 0.00276 0.00500 Eigenvalues --- 0.00742 0.00917 0.01027 0.01208 0.01362 Eigenvalues --- 0.01515 0.01712 0.01873 0.02172 0.02306 Eigenvalues --- 0.02351 0.02607 0.02681 0.02945 0.03071 Eigenvalues --- 0.03361 0.03970 0.04331 0.04802 0.05125 Eigenvalues --- 0.05199 0.05670 0.06214 0.06801 0.06931 Eigenvalues --- 0.07148 0.07822 0.08523 0.08895 0.09963 Eigenvalues --- 0.10186 0.10370 0.10487 0.12661 0.18995 Eigenvalues --- 0.21209 0.22230 0.22764 0.23886 0.24049 Eigenvalues --- 0.24667 0.25111 0.25166 0.26297 0.26783 Eigenvalues --- 0.26900 0.27498 0.28094 0.28561 0.30746 Eigenvalues --- 0.32297 0.32426 0.35668 0.36679 0.42111 Eigenvalues --- 0.54973 0.55419 0.61765 Eigenvectors required to have negative eigenvalues: R6 R15 D77 D79 D73 1 0.58481 0.43786 -0.17752 0.17465 0.15512 A53 D87 D75 D90 R16 1 0.14691 0.14248 -0.13981 -0.13544 0.13293 RFO step: Lambda0=4.561579336D-09 Lambda=-2.27344317D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00191635 RMS(Int)= 0.00000313 Iteration 2 RMS(Cart)= 0.00000270 RMS(Int)= 0.00000195 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000195 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62372 0.00003 0.00000 -0.00049 -0.00049 2.62323 R2 2.66071 -0.00004 0.00000 -0.00002 -0.00002 2.66069 R3 2.05224 0.00000 0.00000 0.00009 0.00009 2.05233 R4 2.85360 0.00006 0.00000 -0.00006 -0.00006 2.85355 R5 2.05842 0.00001 0.00000 -0.00019 -0.00019 2.05822 R6 4.04383 0.00002 0.00000 0.00880 0.00880 4.05264 R7 2.91499 0.00000 0.00000 0.00003 0.00003 2.91502 R8 2.10003 0.00000 0.00000 0.00004 0.00004 2.10007 R9 2.08946 0.00000 0.00000 -0.00004 -0.00004 2.08943 R10 2.85359 -0.00001 0.00000 0.00031 0.00032 2.85391 R11 2.10007 0.00000 0.00000 -0.00008 -0.00008 2.09999 R12 2.08935 0.00001 0.00000 0.00013 0.00013 2.08948 R13 2.62352 -0.00009 0.00000 0.00027 0.00027 2.62379 R14 2.05822 0.00000 0.00000 0.00028 0.00028 2.05851 R15 4.05272 0.00001 0.00000 -0.00932 -0.00932 4.04339 R16 4.46387 -0.00003 0.00000 -0.00566 -0.00566 4.45821 R17 2.05227 0.00000 0.00000 -0.00004 -0.00004 2.05223 R18 4.56954 -0.00004 0.00000 -0.00736 -0.00736 4.56218 R19 4.40340 -0.00001 0.00000 -0.00188 -0.00188 4.40152 R20 2.64448 -0.00002 0.00000 -0.00014 -0.00014 2.64434 R21 2.02806 -0.00001 0.00000 0.00031 0.00031 2.02837 R22 2.66694 0.00000 0.00000 0.00082 0.00082 2.66776 R23 2.02831 -0.00002 0.00000 -0.00040 -0.00040 2.02790 R24 2.66741 0.00007 0.00000 -0.00049 -0.00049 2.66691 R25 2.07331 0.00000 0.00000 0.00000 0.00000 2.07331 R26 2.07465 -0.00001 0.00000 0.00000 0.00000 2.07466 R27 2.74608 -0.00002 0.00000 -0.00043 -0.00043 2.74564 R28 2.74589 -0.00002 0.00000 0.00015 0.00015 2.74604 A1 2.06022 -0.00001 0.00000 0.00008 0.00009 2.06030 A2 2.10986 0.00000 0.00000 0.00011 0.00011 2.10997 A3 2.09700 0.00000 0.00000 -0.00014 -0.00014 2.09686 A4 2.09435 -0.00001 0.00000 0.00021 0.00021 2.09456 A5 2.09619 0.00001 0.00000 0.00074 0.00074 2.09693 A6 1.70337 -0.00002 0.00000 -0.00219 -0.00219 1.70118 A7 2.01590 0.00001 0.00000 0.00033 0.00033 2.01623 A8 1.66257 0.00002 0.00000 -0.00027 -0.00027 1.66230 A9 1.71241 -0.00001 0.00000 -0.00059 -0.00059 1.71182 A10 1.96887 -0.00002 0.00000 0.00009 0.00009 1.96896 A11 1.87864 0.00002 0.00000 -0.00004 -0.00004 1.87860 A12 1.93907 0.00000 0.00000 -0.00006 -0.00006 1.93901 A13 1.90618 0.00000 0.00000 -0.00027 -0.00027 1.90591 A14 1.92705 0.00001 0.00000 0.00016 0.00016 1.92721 A15 1.83849 0.00000 0.00000 0.00011 0.00011 1.83860 A16 1.96906 0.00000 0.00000 -0.00031 -0.00031 1.96876 A17 1.90590 0.00000 0.00000 0.00017 0.00017 1.90607 A18 1.92722 0.00000 0.00000 -0.00002 -0.00002 1.92719 A19 1.87873 0.00000 0.00000 0.00012 0.00012 1.87885 A20 1.93899 -0.00001 0.00000 -0.00009 -0.00010 1.93890 A21 1.83837 0.00000 0.00000 0.00017 0.00017 1.83854 A22 2.09460 0.00001 0.00000 -0.00038 -0.00039 2.09421 A23 2.01619 -0.00001 0.00000 -0.00027 -0.00027 2.01591 A24 1.66123 0.00002 0.00000 0.00184 0.00184 1.66307 A25 1.49270 0.00001 0.00000 0.00121 0.00121 1.49391 A26 2.09666 0.00000 0.00000 -0.00042 -0.00042 2.09624 A27 1.70158 -0.00001 0.00000 0.00163 0.00163 1.70322 A28 2.16336 0.00000 0.00000 0.00237 0.00237 2.16573 A29 1.71315 -0.00001 0.00000 -0.00088 -0.00088 1.71227 A30 2.06037 0.00002 0.00000 -0.00023 -0.00023 2.06014 A31 2.09701 -0.00002 0.00000 -0.00001 -0.00001 2.09700 A32 2.10992 -0.00001 0.00000 -0.00001 -0.00001 2.10991 A33 1.69756 0.00000 0.00000 0.00006 0.00006 1.69762 A34 1.88186 0.00000 0.00000 0.00152 0.00152 1.88337 A35 1.77769 0.00003 0.00000 0.00197 0.00197 1.77966 A36 2.29943 0.00001 0.00000 -0.00081 -0.00081 2.29862 A37 1.90638 0.00000 0.00000 -0.00046 -0.00047 1.90592 A38 1.94796 -0.00001 0.00000 -0.00136 -0.00137 1.94659 A39 1.88323 -0.00001 0.00000 -0.00155 -0.00155 1.88167 A40 1.53560 -0.00003 0.00000 -0.00459 -0.00459 1.53102 A41 1.77729 0.00007 0.00000 0.00256 0.00256 1.77985 A42 2.29847 0.00002 0.00000 0.00210 0.00209 2.30056 A43 1.90609 -0.00002 0.00000 0.00031 0.00031 1.90640 A44 1.94742 -0.00001 0.00000 -0.00004 -0.00004 1.94737 A45 2.03079 0.00000 0.00000 -0.00001 -0.00001 2.03078 A46 1.88609 0.00000 0.00000 0.00012 0.00012 1.88621 A47 1.88611 0.00001 0.00000 0.00000 0.00000 1.88611 A48 1.89734 0.00001 0.00000 0.00020 0.00020 1.89754 A49 1.89748 0.00000 0.00000 -0.00021 -0.00021 1.89727 A50 1.85878 -0.00002 0.00000 -0.00012 -0.00012 1.85866 A51 0.96095 0.00000 0.00000 0.00096 0.00096 0.96191 A52 1.10833 0.00000 0.00000 0.00159 0.00159 1.10992 A53 1.46452 0.00002 0.00000 -0.00168 -0.00168 1.46285 A54 1.77867 0.00003 0.00000 -0.00109 -0.00109 1.77758 A55 1.86969 0.00003 0.00000 0.00010 0.00010 1.86979 A56 1.86971 0.00001 0.00000 0.00010 0.00010 1.86981 D1 0.61896 0.00000 0.00000 -0.00106 -0.00106 0.61790 D2 -2.95174 0.00001 0.00000 0.00242 0.00242 -2.94932 D3 -1.13662 -0.00001 0.00000 0.00055 0.00055 -1.13607 D4 -2.71421 0.00000 0.00000 -0.00075 -0.00075 -2.71496 D5 -0.00172 0.00001 0.00000 0.00273 0.00273 0.00100 D6 1.81339 -0.00001 0.00000 0.00085 0.00085 1.81425 D7 -0.00091 0.00000 0.00000 0.00205 0.00205 0.00114 D8 2.95180 -0.00001 0.00000 0.00064 0.00064 2.95244 D9 -2.95239 0.00000 0.00000 0.00172 0.00172 -2.95067 D10 0.00032 -0.00001 0.00000 0.00031 0.00031 0.00063 D11 -0.58872 0.00000 0.00000 0.00006 0.00006 -0.58866 D12 1.51536 0.00000 0.00000 -0.00025 -0.00025 1.51512 D13 -2.76336 0.00001 0.00000 -0.00017 -0.00017 -2.76353 D14 2.96308 0.00000 0.00000 -0.00336 -0.00336 2.95971 D15 -1.21602 -0.00001 0.00000 -0.00367 -0.00367 -1.21969 D16 0.78844 0.00000 0.00000 -0.00359 -0.00359 0.78484 D17 1.18997 -0.00001 0.00000 -0.00263 -0.00263 1.18734 D18 -2.98913 -0.00001 0.00000 -0.00294 -0.00294 -2.99206 D19 -0.98467 0.00000 0.00000 -0.00286 -0.00286 -0.98753 D20 0.99924 0.00000 0.00000 0.00066 0.00066 0.99990 D21 -2.95438 0.00000 0.00000 0.00065 0.00066 -2.95372 D22 -1.00606 -0.00001 0.00000 -0.00025 -0.00025 -1.00631 D23 -1.11699 0.00001 0.00000 0.00092 0.00092 -1.11607 D24 1.21258 0.00002 0.00000 0.00090 0.00091 1.21349 D25 -3.12229 0.00001 0.00000 0.00001 0.00001 -3.12228 D26 3.12879 0.00000 0.00000 0.00074 0.00074 3.12952 D27 -0.82483 0.00001 0.00000 0.00072 0.00073 -0.82410 D28 1.12349 0.00000 0.00000 -0.00018 -0.00018 1.12331 D29 0.00034 0.00000 0.00000 -0.00014 -0.00014 0.00021 D30 2.08864 0.00000 0.00000 -0.00006 -0.00006 2.08858 D31 -2.18103 0.00001 0.00000 0.00023 0.00024 -2.18080 D32 -2.08792 0.00000 0.00000 0.00004 0.00004 -2.08787 D33 0.00038 0.00000 0.00000 0.00012 0.00012 0.00050 D34 2.01390 0.00000 0.00000 0.00041 0.00041 2.01431 D35 2.18154 0.00000 0.00000 -0.00003 -0.00003 2.18151 D36 -2.01334 0.00000 0.00000 0.00004 0.00004 -2.01330 D37 0.00017 0.00000 0.00000 0.00034 0.00034 0.00051 D38 0.58775 0.00001 0.00000 0.00100 0.00100 0.58875 D39 -2.96141 0.00001 0.00000 -0.00185 -0.00185 -2.96325 D40 -1.18808 0.00000 0.00000 -0.00196 -0.00196 -1.19004 D41 -1.62872 0.00000 0.00000 -0.00253 -0.00253 -1.63124 D42 -1.51616 0.00000 0.00000 0.00089 0.00089 -1.51527 D43 1.21786 0.00000 0.00000 -0.00195 -0.00195 1.21591 D44 2.99119 0.00000 0.00000 -0.00206 -0.00206 2.98912 D45 2.55055 0.00000 0.00000 -0.00263 -0.00263 2.54792 D46 2.76270 0.00000 0.00000 0.00066 0.00066 2.76336 D47 -0.78646 0.00000 0.00000 -0.00218 -0.00218 -0.78864 D48 0.98687 0.00000 0.00000 -0.00229 -0.00229 0.98457 D49 0.54623 0.00000 0.00000 -0.00286 -0.00286 0.54337 D50 1.64067 0.00001 0.00000 0.00291 0.00291 1.64358 D51 -0.55771 0.00001 0.00000 0.00340 0.00339 -0.55432 D52 -2.58702 0.00001 0.00000 0.00320 0.00320 -2.58382 D53 -0.61737 -0.00001 0.00000 -0.00207 -0.00207 -0.61944 D54 2.71457 0.00000 0.00000 -0.00065 -0.00065 2.71392 D55 2.95061 -0.00001 0.00000 0.00087 0.00087 2.95148 D56 -0.00064 0.00000 0.00000 0.00230 0.00230 0.00166 D57 1.13560 0.00001 0.00000 0.00101 0.00101 1.13661 D58 -1.81565 0.00002 0.00000 0.00243 0.00243 -1.81322 D59 1.23752 0.00001 0.00000 0.00123 0.00123 1.23875 D60 -1.71373 0.00002 0.00000 0.00266 0.00266 -1.71107 D61 1.11674 0.00002 0.00000 0.00053 0.00053 1.11727 D62 3.12202 0.00003 0.00000 0.00148 0.00148 3.12350 D63 -0.99913 0.00000 0.00000 0.00023 0.00023 -0.99890 D64 1.00615 0.00001 0.00000 0.00119 0.00119 1.00733 D65 -3.12889 0.00001 0.00000 0.00048 0.00048 -3.12842 D66 -1.12361 0.00002 0.00000 0.00143 0.00143 -1.12218 D67 -0.28435 0.00000 0.00000 0.00142 0.00142 -0.28293 D68 -2.44006 -0.00002 0.00000 0.00015 0.00015 -2.43991 D69 0.39528 0.00000 0.00000 -0.00196 -0.00196 0.39332 D70 0.90352 0.00000 0.00000 -0.00166 -0.00166 0.90186 D71 -0.43902 0.00000 0.00000 -0.00085 -0.00085 -0.43986 D72 0.00001 -0.00001 0.00000 -0.00055 -0.00055 -0.00054 D73 -1.81130 0.00003 0.00000 0.00649 0.00649 -1.80480 D74 1.91849 0.00006 0.00000 0.00180 0.00180 1.92029 D75 1.80757 -0.00003 0.00000 0.00250 0.00250 1.81006 D76 -0.00374 0.00001 0.00000 0.00954 0.00954 0.00580 D77 -2.55714 0.00004 0.00000 0.00485 0.00485 -2.55229 D78 -1.91840 -0.00005 0.00000 -0.00336 -0.00336 -1.92176 D79 2.55348 0.00000 0.00000 0.00368 0.00369 2.55717 D80 0.00008 0.00002 0.00000 -0.00101 -0.00101 -0.00093 D81 -2.29326 0.00001 0.00000 -0.00398 -0.00398 -2.29724 D82 -1.22433 0.00001 0.00000 -0.00255 -0.00255 -1.22688 D83 1.44306 0.00002 0.00000 0.00176 0.00175 1.44481 D84 2.51199 0.00002 0.00000 0.00318 0.00318 2.51517 D85 -1.89061 -0.00004 0.00000 -0.00140 -0.00140 -1.89201 D86 0.09653 -0.00002 0.00000 0.00106 0.00106 0.09760 D87 2.77950 -0.00002 0.00000 -0.00340 -0.00340 2.77611 D88 1.89172 0.00000 0.00000 0.00014 0.00014 1.89186 D89 -0.09667 -0.00001 0.00000 0.00056 0.00056 -0.09611 D90 -2.77647 -0.00001 0.00000 -0.00388 -0.00388 -2.78035 D91 -2.17564 0.00001 0.00000 -0.00069 -0.00069 -2.17634 D92 1.88889 0.00000 0.00000 -0.00090 -0.00090 1.88800 D93 -0.15279 0.00001 0.00000 -0.00069 -0.00069 -0.15348 D94 2.17568 0.00000 0.00000 0.00018 0.00018 2.17586 D95 -1.88875 0.00000 0.00000 0.00003 0.00003 -1.88872 D96 0.15283 0.00000 0.00000 0.00010 0.00010 0.15293 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.006791 0.001800 NO RMS Displacement 0.001917 0.001200 NO Predicted change in Energy=-1.134171D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.913963 1.471892 0.013836 2 6 0 -0.507860 0.875848 -1.172239 3 6 0 0.571470 1.519052 -2.009813 4 6 0 0.538682 3.059987 -1.946994 5 6 0 -0.565586 3.586275 -1.061337 6 6 0 -0.943292 2.878368 0.071799 7 1 0 -1.365897 0.883848 0.807217 8 1 0 -0.640569 -0.195104 -1.319650 9 1 0 1.551809 1.158567 -1.630343 10 1 0 1.503586 3.429881 -1.538274 11 1 0 -0.741567 4.659742 -1.118875 12 1 0 -1.417378 3.379957 0.910272 13 1 0 0.469572 3.486201 -2.964906 14 1 0 0.519287 1.174524 -3.059146 15 6 0 -2.161397 2.950142 -2.336843 16 6 0 -2.134330 1.552308 -2.395410 17 6 0 -3.931773 2.162864 -1.088530 18 1 0 -1.848598 3.700379 -3.037852 19 1 0 -1.790289 0.874504 -3.152909 20 1 0 -4.976534 2.155988 -1.423431 21 1 0 -3.767374 2.120873 -0.003859 22 8 0 -3.299207 3.362437 -1.609967 23 8 0 -3.252961 1.036509 -1.706716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388151 0.000000 3 C 2.510756 1.510031 0.000000 4 C 2.911542 2.542824 1.542563 0.000000 5 C 2.397495 2.713309 2.542816 1.510224 0.000000 6 C 1.407976 2.397357 2.911247 2.510928 1.388450 7 H 1.086044 2.157438 3.477432 3.993580 3.381583 8 H 2.152163 1.089165 2.209908 3.518495 3.790933 9 H 2.980190 2.128856 1.111311 2.177635 3.271223 10 H 3.476681 3.271541 2.177718 1.111266 2.129178 11 H 3.387498 3.791479 3.518774 2.209985 1.089316 12 H 2.167426 3.381514 3.993167 3.477430 2.157628 13 H 3.852858 3.314056 2.189123 1.105703 2.169133 14 H 3.403799 2.169021 1.105677 2.189116 3.314322 15 C 3.044176 2.897099 3.102182 2.730289 2.139672 16 C 2.701893 2.144562 2.733339 3.101478 2.894431 17 C 3.286309 3.658770 4.641385 4.639694 3.654868 18 H 3.892621 3.640887 3.416399 2.701699 2.359184 19 H 3.339625 2.359593 2.701854 3.413894 3.637069 20 H 4.363280 4.655202 5.615148 5.613283 4.651161 21 H 2.926336 3.679624 4.817843 4.816620 3.676563 22 O 3.449679 3.763821 4.305820 3.864512 2.797102 23 O 2.936115 2.801260 3.866651 4.304504 3.760294 6 7 8 9 10 6 C 0.000000 7 H 2.167382 0.000000 8 H 3.387330 2.492750 0.000000 9 H 3.475707 3.811847 2.595279 0.000000 10 H 2.980556 4.496392 4.217311 2.273691 0.000000 11 H 2.152136 4.284505 4.860045 4.216563 2.594063 12 H 1.085995 2.498765 4.284512 4.495039 3.811811 13 H 3.404001 4.936608 4.182258 2.893126 1.762849 14 H 3.852926 4.311284 2.499398 1.762905 2.892841 15 C 2.700090 3.845451 3.638704 4.182916 3.781529 16 C 3.043703 3.360676 2.538115 3.785232 4.182630 17 C 3.284711 3.437070 4.055300 5.601058 5.599172 18 H 3.341438 4.790657 4.425645 4.472657 3.682260 19 H 3.889938 3.982812 2.413868 3.683547 4.470638 20 H 4.361718 4.430669 4.933457 6.607339 6.605145 21 H 2.924886 2.820490 4.107550 5.644927 5.643664 22 O 2.934790 3.965333 4.450701 5.328209 4.803801 23 O 3.448207 3.147089 2.913980 4.806927 5.327414 11 12 13 14 15 11 H 0.000000 12 H 2.492389 0.000000 13 H 2.500377 4.311481 0.000000 14 H 4.183437 4.936687 2.314131 0.000000 15 C 2.534186 3.358877 2.757503 3.295544 0.000000 16 C 3.636685 3.844717 3.293110 2.761331 1.399322 17 C 4.051263 3.434924 4.964257 4.967100 2.304847 18 H 2.414202 3.984508 2.329185 3.462265 1.073365 19 H 4.423250 4.788089 3.458797 2.330868 2.260964 20 H 4.929147 4.428528 5.814265 5.817464 3.064310 21 H 4.104220 2.818405 5.346366 5.348441 2.951213 22 O 2.909586 3.145344 4.006852 4.633355 1.411717 23 O 4.447525 3.963551 4.630473 4.009734 2.291410 16 17 18 19 20 16 C 0.000000 17 C 2.304673 0.000000 18 H 2.260217 3.240899 0.000000 19 H 1.073120 3.241525 2.828817 0.000000 20 H 3.063870 1.097147 3.843888 3.845186 0.000000 21 H 2.951206 1.097862 3.921944 3.921583 1.865070 22 O 2.291381 1.452933 2.063328 3.293526 2.074546 23 O 1.411270 1.453141 3.292470 2.063281 2.074654 21 22 23 21 H 0.000000 22 O 2.083325 0.000000 23 O 2.083312 2.328399 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.602154 -0.706786 1.451348 2 6 0 0.993458 -1.357140 0.289073 3 6 0 2.082768 -0.768728 -0.575432 4 6 0 2.079959 0.773832 -0.573730 5 6 0 0.988466 1.356162 0.292473 6 6 0 0.600190 0.701187 1.453525 7 1 0 0.141068 -1.254035 2.268300 8 1 0 0.839664 -2.430311 0.184520 9 1 0 3.056970 -1.132876 -0.183846 10 1 0 3.052934 1.140811 -0.181862 11 1 0 0.833126 2.429723 0.192734 12 1 0 0.138153 1.244725 2.272349 13 1 0 2.016365 1.160638 -1.607614 14 1 0 2.021106 -1.153487 -1.610168 15 6 0 -0.622779 0.701116 -0.953721 16 6 0 -0.622911 -0.698202 -0.956840 17 6 0 -2.404684 -0.001524 0.328244 18 1 0 -0.297417 1.416765 -1.684541 19 1 0 -0.294085 -1.412048 -1.687514 20 1 0 -3.450280 -0.001362 -0.004111 21 1 0 -2.238208 -0.003688 1.413408 22 8 0 -1.750440 1.163925 -0.241587 23 8 0 -1.749450 -1.164470 -0.246076 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9535893 1.0809758 0.9938662 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.1199263243 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: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex2_endo\endo_TS_optTS_PM6_6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001488 -0.000158 -0.000658 Ang= -0.19 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) = -0.615333942119E-02 A.U. after 12 cycles NFock= 11 Conv=0.85D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000041766 0.000042154 0.000056716 2 6 -0.000014562 -0.000033159 -0.000047295 3 6 -0.000027891 -0.000000498 -0.000010752 4 6 -0.000045935 0.000006829 -0.000003890 5 6 0.000033392 0.000033216 -0.000001503 6 6 -0.000021366 -0.000027538 0.000019984 7 1 -0.000000472 0.000003668 0.000000451 8 1 0.000020989 -0.000007706 0.000013849 9 1 0.000000557 -0.000008757 -0.000009006 10 1 -0.000005140 0.000001885 0.000007000 11 1 -0.000001521 -0.000020508 -0.000012920 12 1 0.000000500 -0.000000628 -0.000000131 13 1 0.000002385 -0.000007076 0.000005589 14 1 -0.000010697 0.000004772 -0.000002422 15 6 -0.000058313 0.000045766 -0.000074291 16 6 0.000018398 -0.000019972 -0.000000258 17 6 0.000014784 -0.000009485 0.000016096 18 1 0.000037861 -0.000001128 0.000031249 19 1 0.000010575 0.000007520 -0.000028064 20 1 0.000001831 -0.000000954 -0.000003785 21 1 -0.000001973 -0.000000612 0.000003734 22 8 0.000041121 0.000011817 0.000004093 23 8 0.000047243 -0.000019605 0.000035555 ------------------------------------------------------------------- Cartesian Forces: Max 0.000074291 RMS 0.000024198 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000067855 RMS 0.000013075 Search for a saddle point. Step number 8 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 2 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07132 0.00083 0.00112 0.00289 0.00501 Eigenvalues --- 0.00721 0.00917 0.01042 0.01200 0.01361 Eigenvalues --- 0.01520 0.01711 0.01879 0.02176 0.02308 Eigenvalues --- 0.02358 0.02636 0.02699 0.02987 0.03074 Eigenvalues --- 0.03371 0.03971 0.04329 0.04804 0.05125 Eigenvalues --- 0.05199 0.05670 0.06255 0.06803 0.06931 Eigenvalues --- 0.07148 0.07822 0.08523 0.08894 0.09962 Eigenvalues --- 0.10186 0.10369 0.10487 0.12663 0.18994 Eigenvalues --- 0.21208 0.22230 0.22763 0.23886 0.24048 Eigenvalues --- 0.24668 0.25111 0.25166 0.26297 0.26784 Eigenvalues --- 0.26900 0.27498 0.28093 0.28563 0.30748 Eigenvalues --- 0.32292 0.32426 0.35674 0.36689 0.42110 Eigenvalues --- 0.54977 0.55407 0.61793 Eigenvectors required to have negative eigenvalues: R6 R15 D77 D79 D73 1 0.58198 0.44072 -0.17923 0.17341 0.15292 A53 D87 D75 R16 D90 1 0.14717 0.14357 -0.14098 0.13446 -0.13364 RFO step: Lambda0=6.756030180D-09 Lambda=-7.90900617D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00090914 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62323 0.00007 0.00000 0.00030 0.00030 2.62352 R2 2.66069 -0.00001 0.00000 -0.00003 -0.00003 2.66066 R3 2.05233 0.00000 0.00000 -0.00005 -0.00005 2.05228 R4 2.85355 -0.00002 0.00000 0.00011 0.00011 2.85366 R5 2.05822 0.00000 0.00000 0.00010 0.00010 2.05833 R6 4.05264 -0.00005 0.00000 -0.00439 -0.00439 4.04825 R7 2.91502 0.00001 0.00000 0.00001 0.00001 2.91503 R8 2.10007 0.00000 0.00000 -0.00003 -0.00003 2.10004 R9 2.08943 0.00000 0.00000 0.00001 0.00001 2.08944 R10 2.85391 -0.00002 0.00000 -0.00019 -0.00019 2.85371 R11 2.09999 0.00000 0.00000 0.00005 0.00005 2.10004 R12 2.08948 -0.00001 0.00000 -0.00005 -0.00005 2.08943 R13 2.62379 0.00004 0.00000 -0.00019 -0.00020 2.62359 R14 2.05851 -0.00002 0.00000 -0.00016 -0.00016 2.05835 R15 4.04339 -0.00002 0.00000 0.00413 0.00413 4.04753 R16 4.45821 0.00000 0.00000 0.00124 0.00124 4.45946 R17 2.05223 0.00000 0.00000 0.00003 0.00003 2.05227 R18 4.56218 0.00000 0.00000 0.00093 0.00093 4.56311 R19 4.40152 -0.00002 0.00000 0.00118 0.00118 4.40270 R20 2.64434 0.00002 0.00000 0.00003 0.00003 2.64437 R21 2.02837 -0.00002 0.00000 -0.00020 -0.00020 2.02817 R22 2.66776 -0.00003 0.00000 -0.00043 -0.00043 2.66733 R23 2.02790 0.00002 0.00000 0.00020 0.00020 2.02811 R24 2.66691 -0.00002 0.00000 0.00031 0.00031 2.66722 R25 2.07331 0.00000 0.00000 0.00001 0.00001 2.07331 R26 2.07466 0.00000 0.00000 -0.00001 -0.00001 2.07465 R27 2.74564 0.00002 0.00000 0.00022 0.00022 2.74587 R28 2.74604 0.00001 0.00000 -0.00012 -0.00012 2.74592 A1 2.06030 -0.00001 0.00000 -0.00005 -0.00005 2.06025 A2 2.10997 0.00001 0.00000 -0.00005 -0.00005 2.10992 A3 2.09686 0.00000 0.00000 0.00008 0.00008 2.09694 A4 2.09456 0.00000 0.00000 -0.00008 -0.00008 2.09447 A5 2.09693 0.00000 0.00000 -0.00035 -0.00035 2.09658 A6 1.70118 0.00000 0.00000 0.00108 0.00108 1.70227 A7 2.01623 0.00000 0.00000 -0.00018 -0.00018 2.01605 A8 1.66230 -0.00002 0.00000 -0.00002 -0.00002 1.66228 A9 1.71182 0.00001 0.00000 0.00039 0.00039 1.71221 A10 1.96896 0.00001 0.00000 -0.00007 -0.00007 1.96889 A11 1.87860 -0.00001 0.00000 0.00008 0.00008 1.87868 A12 1.93901 0.00000 0.00000 -0.00002 -0.00002 1.93899 A13 1.90591 0.00000 0.00000 0.00008 0.00008 1.90599 A14 1.92721 0.00000 0.00000 -0.00003 -0.00003 1.92718 A15 1.83860 0.00000 0.00000 -0.00004 -0.00004 1.83857 A16 1.96876 0.00000 0.00000 0.00012 0.00012 1.96887 A17 1.90607 0.00000 0.00000 -0.00007 -0.00007 1.90600 A18 1.92719 -0.00001 0.00000 0.00000 0.00000 1.92720 A19 1.87885 -0.00001 0.00000 -0.00012 -0.00012 1.87873 A20 1.93890 0.00001 0.00000 0.00007 0.00007 1.93897 A21 1.83854 0.00000 0.00000 -0.00002 -0.00002 1.83852 A22 2.09421 0.00001 0.00000 0.00019 0.00019 2.09440 A23 2.01591 0.00000 0.00000 0.00014 0.00014 2.01606 A24 1.66307 -0.00001 0.00000 -0.00065 -0.00065 1.66242 A25 1.49391 -0.00001 0.00000 -0.00028 -0.00028 1.49362 A26 2.09624 0.00000 0.00000 0.00029 0.00029 2.09653 A27 1.70322 0.00000 0.00000 -0.00082 -0.00082 1.70240 A28 2.16573 0.00000 0.00000 -0.00107 -0.00107 2.16466 A29 1.71227 0.00000 0.00000 -0.00004 -0.00004 1.71223 A30 2.06014 0.00001 0.00000 0.00009 0.00009 2.06023 A31 2.09700 0.00000 0.00000 -0.00003 -0.00003 2.09697 A32 2.10991 0.00000 0.00000 0.00001 0.00001 2.10991 A33 1.69762 0.00000 0.00000 -0.00046 -0.00046 1.69716 A34 1.88337 -0.00001 0.00000 -0.00077 -0.00077 1.88260 A35 1.77966 -0.00003 0.00000 -0.00075 -0.00075 1.77891 A36 2.29862 0.00000 0.00000 0.00070 0.00070 2.29931 A37 1.90592 0.00000 0.00000 0.00025 0.00025 1.90617 A38 1.94659 0.00000 0.00000 0.00062 0.00062 1.94721 A39 1.88167 0.00002 0.00000 0.00081 0.00081 1.88248 A40 1.53102 0.00001 0.00000 0.00215 0.00216 1.53317 A41 1.77985 -0.00005 0.00000 -0.00104 -0.00104 1.77881 A42 2.30056 -0.00001 0.00000 -0.00100 -0.00100 2.29956 A43 1.90640 0.00001 0.00000 -0.00017 -0.00017 1.90623 A44 1.94737 0.00001 0.00000 -0.00006 -0.00006 1.94731 A45 2.03078 0.00000 0.00000 0.00000 0.00000 2.03078 A46 1.88621 0.00000 0.00000 -0.00008 -0.00008 1.88613 A47 1.88611 -0.00001 0.00000 0.00001 0.00001 1.88612 A48 1.89754 0.00000 0.00000 -0.00011 -0.00011 1.89743 A49 1.89727 0.00000 0.00000 0.00012 0.00012 1.89739 A50 1.85866 0.00001 0.00000 0.00006 0.00006 1.85871 A51 0.96191 0.00000 0.00000 -0.00031 -0.00031 0.96160 A52 1.10992 0.00000 0.00000 -0.00051 -0.00051 1.10941 A53 1.46285 -0.00001 0.00000 0.00146 0.00146 1.46430 A54 1.77758 -0.00002 0.00000 0.00085 0.00085 1.77844 A55 1.86979 -0.00001 0.00000 -0.00003 -0.00003 1.86976 A56 1.86981 -0.00002 0.00000 -0.00004 -0.00004 1.86977 D1 0.61790 -0.00002 0.00000 0.00052 0.00052 0.61843 D2 -2.94932 -0.00001 0.00000 -0.00116 -0.00116 -2.95047 D3 -1.13607 0.00001 0.00000 -0.00010 -0.00010 -1.13618 D4 -2.71496 -0.00001 0.00000 0.00042 0.00042 -2.71455 D5 0.00100 -0.00001 0.00000 -0.00126 -0.00126 -0.00026 D6 1.81425 0.00001 0.00000 -0.00021 -0.00021 1.81404 D7 0.00114 0.00000 0.00000 -0.00108 -0.00108 0.00006 D8 2.95244 0.00000 0.00000 -0.00070 -0.00070 2.95173 D9 -2.95067 0.00000 0.00000 -0.00096 -0.00096 -2.95163 D10 0.00063 0.00000 0.00000 -0.00059 -0.00059 0.00004 D11 -0.58866 0.00001 0.00000 0.00023 0.00023 -0.58844 D12 1.51512 0.00001 0.00000 0.00034 0.00034 1.51545 D13 -2.76353 0.00001 0.00000 0.00033 0.00033 -2.76321 D14 2.95971 0.00001 0.00000 0.00187 0.00187 2.96158 D15 -1.21969 0.00001 0.00000 0.00198 0.00198 -1.21771 D16 0.78484 0.00000 0.00000 0.00197 0.00197 0.78681 D17 1.18734 0.00000 0.00000 0.00147 0.00147 1.18881 D18 -2.99206 0.00000 0.00000 0.00158 0.00158 -2.99048 D19 -0.98753 0.00000 0.00000 0.00157 0.00157 -0.98596 D20 0.99990 0.00000 0.00000 -0.00059 -0.00059 0.99931 D21 -2.95372 -0.00001 0.00000 -0.00059 -0.00059 -2.95431 D22 -1.00631 0.00000 0.00000 -0.00024 -0.00024 -1.00654 D23 -1.11607 0.00000 0.00000 -0.00070 -0.00070 -1.11678 D24 1.21349 -0.00001 0.00000 -0.00070 -0.00070 1.21278 D25 -3.12228 0.00000 0.00000 -0.00035 -0.00035 -3.12263 D26 3.12952 0.00000 0.00000 -0.00059 -0.00059 3.12893 D27 -0.82410 -0.00001 0.00000 -0.00059 -0.00058 -0.82469 D28 1.12331 0.00000 0.00000 -0.00023 -0.00023 1.12308 D29 0.00021 0.00000 0.00000 -0.00032 -0.00032 -0.00012 D30 2.08858 -0.00001 0.00000 -0.00045 -0.00045 2.08814 D31 -2.18080 -0.00001 0.00000 -0.00051 -0.00051 -2.18130 D32 -2.08787 0.00000 0.00000 -0.00043 -0.00043 -2.08831 D33 0.00050 0.00000 0.00000 -0.00056 -0.00056 -0.00006 D34 2.01431 -0.00001 0.00000 -0.00062 -0.00062 2.01369 D35 2.18151 0.00000 0.00000 -0.00042 -0.00042 2.18109 D36 -2.01330 0.00000 0.00000 -0.00054 -0.00054 -2.01384 D37 0.00051 -0.00001 0.00000 -0.00060 -0.00060 -0.00009 D38 0.58875 -0.00001 0.00000 -0.00011 -0.00011 0.58864 D39 -2.96325 0.00000 0.00000 0.00155 0.00155 -2.96170 D40 -1.19004 0.00000 0.00000 0.00120 0.00120 -1.18884 D41 -1.63124 0.00000 0.00000 0.00130 0.00130 -1.62994 D42 -1.51527 -0.00001 0.00000 -0.00002 -0.00002 -1.51529 D43 1.21591 0.00000 0.00000 0.00164 0.00164 1.21755 D44 2.98912 0.00000 0.00000 0.00130 0.00130 2.99042 D45 2.54792 0.00000 0.00000 0.00139 0.00139 2.54931 D46 2.76336 0.00000 0.00000 0.00004 0.00004 2.76340 D47 -0.78864 0.00001 0.00000 0.00170 0.00170 -0.78694 D48 0.98457 0.00000 0.00000 0.00135 0.00135 0.98592 D49 0.54337 0.00000 0.00000 0.00145 0.00145 0.54482 D50 1.64358 0.00000 0.00000 -0.00123 -0.00123 1.64235 D51 -0.55432 0.00000 0.00000 -0.00144 -0.00144 -0.55576 D52 -2.58382 0.00000 0.00000 -0.00132 -0.00132 -2.58514 D53 -0.61944 0.00001 0.00000 0.00088 0.00088 -0.61856 D54 2.71392 0.00001 0.00000 0.00051 0.00051 2.71443 D55 2.95148 0.00000 0.00000 -0.00082 -0.00082 2.95066 D56 0.00166 0.00000 0.00000 -0.00120 -0.00120 0.00046 D57 1.13661 0.00000 0.00000 -0.00034 -0.00034 1.13627 D58 -1.81322 -0.00001 0.00000 -0.00071 -0.00071 -1.81393 D59 1.23875 0.00000 0.00000 -0.00022 -0.00022 1.23853 D60 -1.71107 0.00000 0.00000 -0.00059 -0.00059 -1.71167 D61 1.11727 0.00000 0.00000 -0.00050 -0.00050 1.11676 D62 3.12350 -0.00002 0.00000 -0.00086 -0.00086 3.12264 D63 -0.99890 -0.00001 0.00000 -0.00041 -0.00041 -0.99931 D64 1.00733 -0.00002 0.00000 -0.00076 -0.00076 1.00657 D65 -3.12842 -0.00001 0.00000 -0.00050 -0.00050 -3.12891 D66 -1.12218 -0.00002 0.00000 -0.00085 -0.00085 -1.12304 D67 -0.28293 0.00000 0.00000 -0.00067 -0.00067 -0.28360 D68 -2.43991 0.00000 0.00000 -0.00031 -0.00031 -2.44022 D69 0.39332 0.00000 0.00000 0.00090 0.00090 0.39422 D70 0.90186 0.00000 0.00000 0.00092 0.00092 0.90278 D71 -0.43986 -0.00001 0.00000 -0.00013 -0.00013 -0.43999 D72 -0.00054 0.00001 0.00000 0.00054 0.00054 0.00000 D73 -1.80480 -0.00002 0.00000 -0.00284 -0.00284 -1.80765 D74 1.92029 -0.00004 0.00000 -0.00034 -0.00034 1.91994 D75 1.81006 0.00002 0.00000 -0.00169 -0.00169 1.80837 D76 0.00580 -0.00001 0.00000 -0.00508 -0.00508 0.00072 D77 -2.55229 -0.00003 0.00000 -0.00258 -0.00258 -2.55487 D78 -1.92176 0.00004 0.00000 0.00167 0.00167 -1.92009 D79 2.55717 0.00002 0.00000 -0.00172 -0.00172 2.55545 D80 -0.00093 -0.00001 0.00000 0.00078 0.00078 -0.00015 D81 -2.29724 0.00001 0.00000 0.00237 0.00237 -2.29487 D82 -1.22688 0.00001 0.00000 0.00206 0.00207 -1.22482 D83 1.44481 -0.00002 0.00000 -0.00096 -0.00096 1.44385 D84 2.51517 -0.00002 0.00000 -0.00127 -0.00127 2.51390 D85 -1.89201 0.00003 0.00000 0.00028 0.00028 -1.89173 D86 0.09760 0.00000 0.00000 -0.00085 -0.00085 0.09675 D87 2.77611 0.00002 0.00000 0.00185 0.00185 2.77795 D88 1.89186 0.00000 0.00000 -0.00005 -0.00005 1.89181 D89 -0.09611 0.00001 0.00000 -0.00040 -0.00040 -0.09652 D90 -2.78035 0.00000 0.00000 0.00189 0.00189 -2.77846 D91 -2.17634 0.00000 0.00000 0.00058 0.00058 -2.17576 D92 1.88800 0.00000 0.00000 0.00070 0.00070 1.88869 D93 -0.15348 0.00000 0.00000 0.00058 0.00058 -0.15290 D94 2.17586 0.00000 0.00000 -0.00017 -0.00017 2.17568 D95 -1.88872 -0.00001 0.00000 -0.00008 -0.00008 -1.88880 D96 0.15293 0.00000 0.00000 -0.00012 -0.00012 0.15281 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.003238 0.001800 NO RMS Displacement 0.000909 0.001200 YES Predicted change in Energy=-3.920684D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.914823 1.472731 0.013806 2 6 0 -0.509384 0.876577 -1.172624 3 6 0 0.570429 1.519173 -2.010146 4 6 0 0.539056 3.060107 -1.946512 5 6 0 -0.564702 3.587073 -1.060798 6 6 0 -0.943498 2.879199 0.071869 7 1 0 -1.366783 0.884782 0.807207 8 1 0 -0.641790 -0.194563 -1.319339 9 1 0 1.550524 1.157526 -1.631197 10 1 0 1.504252 3.428826 -1.537352 11 1 0 -0.740696 4.660424 -1.118876 12 1 0 -1.417630 3.380925 0.910256 13 1 0 0.470648 3.486923 -2.964193 14 1 0 0.517616 1.175270 -3.059660 15 6 0 -2.161808 2.949719 -2.337742 16 6 0 -2.133461 1.551862 -2.395552 17 6 0 -3.930861 2.161724 -1.088208 18 1 0 -1.848198 3.700327 -3.037833 19 1 0 -1.790453 0.874724 -3.154265 20 1 0 -4.975696 2.154275 -1.422877 21 1 0 -3.766203 2.120258 -0.003560 22 8 0 -3.299025 3.361606 -1.610152 23 8 0 -3.251683 1.035576 -1.706224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388308 0.000000 3 C 2.510880 1.510089 0.000000 4 C 2.911422 2.542820 1.542567 0.000000 5 C 2.397457 2.713366 2.542832 1.510121 0.000000 6 C 1.407959 2.397440 2.911432 2.510888 1.388347 7 H 1.086018 2.157529 3.477459 3.993398 3.381590 8 H 2.152137 1.089219 2.209883 3.518611 3.791248 9 H 2.980492 2.128954 1.111295 2.177684 3.271427 10 H 3.476251 3.271350 2.177690 1.111291 2.129017 11 H 3.387429 3.791291 3.518646 2.209923 1.089233 12 H 2.167404 3.381577 3.993401 3.477452 2.157553 13 H 3.852918 3.314225 2.189110 1.105678 2.169076 14 H 3.403904 2.169067 1.105684 2.189102 3.314160 15 C 3.044051 2.895846 3.101436 2.731284 2.141858 16 C 2.701175 2.142239 2.731415 3.101417 2.895627 17 C 3.284149 3.655849 4.639446 4.639389 3.655598 18 H 3.891770 3.639366 3.415162 2.701822 2.359842 19 H 3.340810 2.359669 2.701497 3.414847 3.638943 20 H 4.361106 4.652212 5.613176 5.613128 4.651976 21 H 2.924031 3.676999 4.816022 4.815977 3.676807 22 O 3.448117 3.761502 4.304327 3.864570 2.798061 23 O 2.934369 2.798251 3.864554 4.304203 3.761194 6 7 8 9 10 6 C 0.000000 7 H 2.167393 0.000000 8 H 3.387404 2.492548 0.000000 9 H 3.476311 3.811940 2.594542 0.000000 10 H 2.980463 4.495771 4.216868 2.273708 0.000000 11 H 2.152153 4.284536 4.860130 4.216925 2.594561 12 H 1.086012 2.498787 4.284523 4.495823 3.811885 13 H 3.403940 4.936673 4.182870 2.892939 1.762835 14 H 3.852883 4.311381 2.499877 1.762873 2.892989 15 C 2.701015 3.845353 3.637872 4.182413 3.782878 16 C 3.044011 3.360127 2.536399 3.783053 4.182398 17 C 3.284036 3.434774 4.052591 5.599003 5.598904 18 H 3.341105 4.789925 4.424795 4.471663 3.682944 19 H 3.891426 3.984075 2.414488 3.682641 4.471345 20 H 4.361009 4.428221 4.930567 6.605184 6.605096 21 H 2.923927 2.817971 4.105073 5.643017 5.642921 22 O 2.934352 3.963816 4.448798 5.326964 4.804299 23 O 3.447939 3.145301 2.911093 4.804341 5.326826 11 12 13 14 15 11 H 0.000000 12 H 2.492535 0.000000 13 H 2.499931 4.311401 0.000000 14 H 4.182856 4.936631 2.314099 0.000000 15 C 2.536081 3.359945 2.758778 3.293805 0.000000 16 C 3.637698 3.845289 3.293812 2.758817 1.399339 17 C 4.052356 3.434623 4.964751 4.964742 2.304738 18 H 2.414693 3.984320 2.329809 3.460269 1.073261 19 H 4.424514 4.789610 3.460100 2.329477 2.260579 20 H 4.930357 4.428093 5.815003 5.814979 3.063931 21 H 4.104883 2.817824 5.346403 5.346387 2.951355 22 O 2.910898 3.145230 4.007439 4.631187 1.411489 23 O 4.448545 3.963632 4.631126 4.007358 2.291415 16 17 18 19 20 16 C 0.000000 17 C 2.304718 0.000000 18 H 2.260486 3.241268 0.000000 19 H 1.073227 3.241343 2.828590 0.000000 20 H 3.063869 1.097150 3.844424 3.844571 0.000000 21 H 2.951363 1.097859 3.922011 3.921974 1.865072 22 O 2.291411 1.453051 2.063469 3.293123 2.074595 23 O 1.411433 1.453078 3.293000 2.063465 2.074607 21 22 23 21 H 0.000000 22 O 2.083348 0.000000 23 O 2.083346 2.328494 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.600482 -0.704174 1.452421 2 6 0 0.990737 -1.356709 0.290828 3 6 0 2.081112 -0.771105 -0.574343 4 6 0 2.080982 0.771462 -0.574152 5 6 0 0.990377 1.356657 0.291060 6 6 0 0.600325 0.703785 1.452577 7 1 0 0.138818 -1.249720 2.270151 8 1 0 0.836378 -2.430075 0.188573 9 1 0 3.054695 -1.136637 -0.182554 10 1 0 3.054475 1.137071 -0.182221 11 1 0 0.835912 2.430055 0.189149 12 1 0 0.138583 1.249067 2.270430 13 1 0 2.018554 1.157358 -1.608420 14 1 0 2.018651 -1.156741 -1.608713 15 6 0 -0.622565 0.699803 -0.955743 16 6 0 -0.622561 -0.699536 -0.956000 17 6 0 -2.403899 -0.000141 0.328292 18 1 0 -0.295701 1.414476 -1.686696 19 1 0 -0.295247 -1.414114 -1.686794 20 1 0 -3.449537 -0.000184 -0.003944 21 1 0 -2.237297 -0.000289 1.413436 22 8 0 -1.749353 1.164215 -0.243724 23 8 0 -1.749173 -1.164279 -0.244030 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533413 1.0814204 0.9942853 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.1406670388 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: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex2_endo\endo_TS_optTS_PM6_6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000811 0.000075 0.000335 Ang= 0.10 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) = -0.615375380079E-02 A.U. after 12 cycles NFock= 11 Conv=0.58D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000017386 0.000029329 0.000030457 2 6 0.000002128 -0.000015759 -0.000038440 3 6 0.000004606 0.000004243 0.000001350 4 6 -0.000007691 0.000002589 0.000003496 5 6 0.000003295 0.000007658 -0.000029822 6 6 -0.000009320 -0.000021667 0.000014827 7 1 -0.000001220 0.000000522 0.000000387 8 1 0.000002092 -0.000001592 -0.000000385 9 1 0.000001805 -0.000002121 -0.000004597 10 1 -0.000001439 0.000002478 0.000000711 11 1 0.000001545 -0.000003915 -0.000003702 12 1 -0.000001636 -0.000000980 0.000000272 13 1 -0.000005314 -0.000003071 -0.000004032 14 1 -0.000003544 0.000002104 -0.000000472 15 6 -0.000005951 0.000032733 -0.000010444 16 6 0.000006624 -0.000028773 0.000007505 17 6 0.000000943 -0.000002428 0.000001595 18 1 0.000017797 0.000002208 0.000019999 19 1 0.000009471 -0.000002897 0.000002891 20 1 0.000000519 0.000000336 -0.000001412 21 1 -0.000001238 -0.000000209 0.000000161 22 8 0.000007728 -0.000000223 0.000003422 23 8 -0.000003814 -0.000000569 0.000006234 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038440 RMS 0.000011381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000036373 RMS 0.000004508 Search for a saddle point. Step number 9 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 2 3 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07134 0.00089 0.00123 0.00286 0.00499 Eigenvalues --- 0.00688 0.00916 0.01046 0.01184 0.01359 Eigenvalues --- 0.01522 0.01708 0.01884 0.02179 0.02309 Eigenvalues --- 0.02364 0.02648 0.02724 0.03049 0.03091 Eigenvalues --- 0.03392 0.03972 0.04332 0.04803 0.05125 Eigenvalues --- 0.05200 0.05669 0.06231 0.06804 0.06932 Eigenvalues --- 0.07149 0.07822 0.08523 0.08894 0.09961 Eigenvalues --- 0.10187 0.10370 0.10488 0.12665 0.18997 Eigenvalues --- 0.21210 0.22230 0.22763 0.23886 0.24048 Eigenvalues --- 0.24672 0.25111 0.25166 0.26298 0.26784 Eigenvalues --- 0.26900 0.27498 0.28094 0.28564 0.30750 Eigenvalues --- 0.32288 0.32426 0.35682 0.36673 0.42112 Eigenvalues --- 0.54980 0.55398 0.61777 Eigenvectors required to have negative eigenvalues: R6 R15 D77 D79 D73 1 0.58873 0.43643 -0.17556 0.17487 0.15492 A53 D87 R16 D75 D90 1 0.14323 0.14066 0.13762 -0.13728 -0.13581 RFO step: Lambda0=4.799955974D-09 Lambda=-3.16747789D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00011325 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62352 0.00004 0.00000 0.00007 0.00007 2.62359 R2 2.66066 -0.00001 0.00000 -0.00001 -0.00001 2.66065 R3 2.05228 0.00000 0.00000 -0.00001 -0.00001 2.05227 R4 2.85366 0.00000 0.00000 0.00003 0.00003 2.85368 R5 2.05833 0.00000 0.00000 0.00001 0.00001 2.05834 R6 4.04825 -0.00002 0.00000 -0.00065 -0.00065 4.04759 R7 2.91503 0.00000 0.00000 -0.00001 -0.00001 2.91502 R8 2.10004 0.00000 0.00000 -0.00001 -0.00001 2.10003 R9 2.08944 0.00000 0.00000 0.00001 0.00001 2.08945 R10 2.85371 0.00000 0.00000 -0.00004 -0.00004 2.85367 R11 2.10004 0.00000 0.00000 0.00000 0.00000 2.10004 R12 2.08943 0.00000 0.00000 0.00002 0.00002 2.08945 R13 2.62359 0.00002 0.00000 -0.00003 -0.00003 2.62357 R14 2.05835 0.00000 0.00000 -0.00002 -0.00002 2.05833 R15 4.04753 -0.00001 0.00000 0.00059 0.00059 4.04811 R16 4.45946 -0.00001 0.00000 -0.00031 -0.00031 4.45915 R17 2.05227 0.00000 0.00000 0.00001 0.00001 2.05227 R18 4.56311 -0.00001 0.00000 -0.00030 -0.00030 4.56281 R19 4.40270 -0.00001 0.00000 -0.00051 -0.00051 4.40219 R20 2.64437 0.00002 0.00000 0.00001 0.00001 2.64438 R21 2.02817 0.00000 0.00000 -0.00005 -0.00005 2.02812 R22 2.66733 0.00000 0.00000 -0.00007 -0.00007 2.66726 R23 2.02811 0.00000 0.00000 0.00002 0.00002 2.02813 R24 2.66722 0.00000 0.00000 0.00007 0.00007 2.66729 R25 2.07331 0.00000 0.00000 0.00000 0.00000 2.07332 R26 2.07465 0.00000 0.00000 0.00000 0.00000 2.07465 R27 2.74587 0.00001 0.00000 0.00003 0.00003 2.74590 R28 2.74592 0.00000 0.00000 -0.00003 -0.00003 2.74589 A1 2.06025 0.00000 0.00000 -0.00002 -0.00002 2.06024 A2 2.10992 0.00000 0.00000 -0.00001 -0.00001 2.10992 A3 2.09694 0.00000 0.00000 0.00002 0.00002 2.09696 A4 2.09447 0.00000 0.00000 -0.00002 -0.00002 2.09446 A5 2.09658 0.00000 0.00000 -0.00004 -0.00004 2.09655 A6 1.70227 0.00000 0.00000 0.00010 0.00010 1.70236 A7 2.01605 0.00000 0.00000 -0.00002 -0.00002 2.01603 A8 1.66228 0.00000 0.00000 0.00009 0.00009 1.66237 A9 1.71221 0.00000 0.00000 -0.00001 -0.00001 1.71220 A10 1.96889 0.00000 0.00000 -0.00001 -0.00001 1.96888 A11 1.87868 0.00000 0.00000 0.00004 0.00004 1.87872 A12 1.93899 0.00000 0.00000 -0.00003 -0.00003 1.93896 A13 1.90599 0.00000 0.00000 0.00003 0.00003 1.90603 A14 1.92718 0.00000 0.00000 -0.00003 -0.00003 1.92715 A15 1.83857 0.00000 0.00000 -0.00001 -0.00001 1.83856 A16 1.96887 0.00000 0.00000 0.00002 0.00002 1.96889 A17 1.90600 0.00000 0.00000 0.00001 0.00001 1.90602 A18 1.92720 0.00000 0.00000 -0.00003 -0.00003 1.92717 A19 1.87873 0.00000 0.00000 -0.00001 -0.00001 1.87872 A20 1.93897 0.00000 0.00000 0.00000 0.00000 1.93897 A21 1.83852 0.00000 0.00000 0.00001 0.00001 1.83853 A22 2.09440 0.00000 0.00000 0.00007 0.00007 2.09447 A23 2.01606 0.00000 0.00000 -0.00001 -0.00001 2.01605 A24 1.66242 0.00000 0.00000 -0.00012 -0.00012 1.66230 A25 1.49362 0.00000 0.00000 -0.00010 -0.00010 1.49353 A26 2.09653 0.00000 0.00000 0.00004 0.00004 2.09657 A27 1.70240 0.00000 0.00000 -0.00016 -0.00016 1.70224 A28 2.16466 0.00000 0.00000 -0.00016 -0.00016 2.16451 A29 1.71223 0.00000 0.00000 0.00003 0.00003 1.71226 A30 2.06023 0.00000 0.00000 0.00001 0.00001 2.06024 A31 2.09697 0.00000 0.00000 -0.00001 -0.00001 2.09696 A32 2.10991 0.00000 0.00000 0.00000 0.00000 2.10992 A33 1.69716 0.00000 0.00000 -0.00003 -0.00003 1.69713 A34 1.88260 0.00000 0.00000 -0.00007 -0.00007 1.88254 A35 1.77891 0.00000 0.00000 -0.00006 -0.00006 1.77885 A36 2.29931 0.00000 0.00000 0.00021 0.00021 2.29952 A37 1.90617 0.00000 0.00000 0.00004 0.00004 1.90620 A38 1.94721 0.00000 0.00000 0.00008 0.00008 1.94729 A39 1.88248 0.00000 0.00000 0.00007 0.00007 1.88256 A40 1.53317 0.00000 0.00000 0.00012 0.00012 1.53329 A41 1.77881 0.00000 0.00000 0.00007 0.00007 1.77888 A42 2.29956 0.00000 0.00000 -0.00007 -0.00007 2.29950 A43 1.90623 0.00000 0.00000 -0.00004 -0.00004 1.90619 A44 1.94731 0.00000 0.00000 -0.00004 -0.00004 1.94727 A45 2.03078 0.00000 0.00000 0.00000 0.00000 2.03079 A46 1.88613 0.00000 0.00000 -0.00001 -0.00001 1.88612 A47 1.88612 0.00000 0.00000 0.00000 0.00000 1.88612 A48 1.89743 0.00000 0.00000 -0.00002 -0.00002 1.89740 A49 1.89739 0.00000 0.00000 0.00003 0.00003 1.89742 A50 1.85871 0.00000 0.00000 0.00001 0.00001 1.85872 A51 0.96160 0.00000 0.00000 0.00009 0.00009 0.96169 A52 1.10941 0.00000 0.00000 0.00008 0.00008 1.10949 A53 1.46430 0.00000 0.00000 0.00045 0.00045 1.46475 A54 1.77844 0.00000 0.00000 0.00034 0.00034 1.77877 A55 1.86976 0.00000 0.00000 0.00001 0.00001 1.86977 A56 1.86977 0.00000 0.00000 0.00000 0.00000 1.86977 D1 0.61843 0.00000 0.00000 0.00005 0.00005 0.61847 D2 -2.95047 0.00000 0.00000 -0.00015 -0.00015 -2.95062 D3 -1.13618 0.00000 0.00000 -0.00011 -0.00011 -1.13629 D4 -2.71455 0.00000 0.00000 0.00002 0.00002 -2.71453 D5 -0.00026 0.00000 0.00000 -0.00018 -0.00018 -0.00044 D6 1.81404 0.00000 0.00000 -0.00014 -0.00014 1.81390 D7 0.00006 0.00000 0.00000 -0.00010 -0.00010 -0.00004 D8 2.95173 0.00000 0.00000 -0.00008 -0.00008 2.95165 D9 -2.95163 0.00000 0.00000 -0.00007 -0.00007 -2.95170 D10 0.00004 0.00000 0.00000 -0.00005 -0.00005 -0.00001 D11 -0.58844 0.00000 0.00000 -0.00006 -0.00006 -0.58850 D12 1.51545 0.00000 0.00000 0.00000 0.00000 1.51545 D13 -2.76321 0.00000 0.00000 0.00000 0.00000 -2.76321 D14 2.96158 0.00000 0.00000 0.00013 0.00013 2.96171 D15 -1.21771 0.00000 0.00000 0.00019 0.00019 -1.21752 D16 0.78681 0.00000 0.00000 0.00019 0.00019 0.78701 D17 1.18881 0.00000 0.00000 0.00010 0.00010 1.18891 D18 -2.99048 0.00000 0.00000 0.00016 0.00016 -2.99032 D19 -0.98596 0.00000 0.00000 0.00016 0.00016 -0.98579 D20 0.99931 0.00000 0.00000 -0.00001 -0.00001 0.99930 D21 -2.95431 0.00000 0.00000 -0.00002 -0.00002 -2.95433 D22 -1.00654 0.00000 0.00000 -0.00003 -0.00003 -1.00657 D23 -1.11678 0.00000 0.00000 -0.00003 -0.00003 -1.11681 D24 1.21278 0.00000 0.00000 -0.00004 -0.00004 1.21275 D25 -3.12263 0.00000 0.00000 -0.00005 -0.00005 -3.12268 D26 3.12893 0.00000 0.00000 -0.00003 -0.00003 3.12891 D27 -0.82469 0.00000 0.00000 -0.00003 -0.00003 -0.82472 D28 1.12308 0.00000 0.00000 -0.00004 -0.00004 1.12304 D29 -0.00012 0.00000 0.00000 0.00013 0.00013 0.00001 D30 2.08814 0.00000 0.00000 0.00013 0.00013 2.08827 D31 -2.18130 0.00000 0.00000 0.00014 0.00014 -2.18117 D32 -2.08831 0.00000 0.00000 0.00006 0.00006 -2.08825 D33 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00001 D34 2.01369 0.00000 0.00000 0.00007 0.00007 2.01376 D35 2.18109 0.00000 0.00000 0.00006 0.00006 2.18115 D36 -2.01384 0.00000 0.00000 0.00007 0.00007 -2.01377 D37 -0.00009 0.00000 0.00000 0.00007 0.00007 -0.00002 D38 0.58864 0.00000 0.00000 -0.00016 -0.00016 0.58848 D39 -2.96170 0.00000 0.00000 0.00012 0.00012 -2.96159 D40 -1.18884 0.00000 0.00000 0.00009 0.00009 -1.18875 D41 -1.62994 0.00000 0.00000 0.00006 0.00006 -1.62988 D42 -1.51529 0.00000 0.00000 -0.00018 -0.00018 -1.51547 D43 1.21755 0.00000 0.00000 0.00010 0.00010 1.21765 D44 2.99042 0.00000 0.00000 0.00007 0.00007 2.99049 D45 2.54931 0.00000 0.00000 0.00004 0.00004 2.54935 D46 2.76340 0.00000 0.00000 -0.00019 -0.00019 2.76321 D47 -0.78694 0.00000 0.00000 0.00009 0.00009 -0.78685 D48 0.98592 0.00000 0.00000 0.00006 0.00006 0.98599 D49 0.54482 0.00000 0.00000 0.00004 0.00004 0.54486 D50 1.64235 0.00000 0.00000 -0.00006 -0.00006 1.64229 D51 -0.55576 0.00000 0.00000 -0.00006 -0.00006 -0.55582 D52 -2.58514 0.00000 0.00000 -0.00005 -0.00005 -2.58519 D53 -0.61856 0.00000 0.00000 0.00016 0.00016 -0.61841 D54 2.71443 0.00000 0.00000 0.00014 0.00014 2.71456 D55 2.95066 0.00000 0.00000 -0.00012 -0.00012 2.95053 D56 0.00046 0.00000 0.00000 -0.00014 -0.00014 0.00032 D57 1.13627 0.00000 0.00000 -0.00007 -0.00007 1.13619 D58 -1.81393 0.00000 0.00000 -0.00009 -0.00009 -1.81402 D59 1.23853 0.00000 0.00000 -0.00004 -0.00004 1.23849 D60 -1.71167 0.00000 0.00000 -0.00006 -0.00006 -1.71173 D61 1.11676 0.00000 0.00000 -0.00003 -0.00003 1.11674 D62 3.12264 0.00000 0.00000 -0.00004 -0.00004 3.12260 D63 -0.99931 0.00000 0.00000 -0.00004 -0.00004 -0.99935 D64 1.00657 0.00000 0.00000 -0.00005 -0.00005 1.00652 D65 -3.12891 0.00000 0.00000 -0.00006 -0.00006 -3.12897 D66 -1.12304 0.00000 0.00000 -0.00007 -0.00007 -1.12310 D67 -0.28360 0.00000 0.00000 -0.00004 -0.00004 -0.28363 D68 -2.44022 0.00000 0.00000 0.00000 0.00000 -2.44022 D69 0.39422 0.00000 0.00000 0.00004 0.00004 0.39425 D70 0.90278 0.00000 0.00000 0.00005 0.00005 0.90283 D71 -0.43999 0.00000 0.00000 -0.00031 -0.00031 -0.44031 D72 0.00000 0.00000 0.00000 0.00004 0.00004 0.00003 D73 -1.80765 0.00000 0.00000 -0.00017 -0.00017 -1.80782 D74 1.91994 0.00000 0.00000 0.00014 0.00014 1.92008 D75 1.80837 0.00000 0.00000 -0.00056 -0.00056 1.80781 D76 0.00072 0.00000 0.00000 -0.00076 -0.00076 -0.00004 D77 -2.55487 0.00000 0.00000 -0.00046 -0.00046 -2.55533 D78 -1.92009 0.00000 0.00000 0.00012 0.00012 -1.91997 D79 2.55545 0.00001 0.00000 -0.00008 -0.00008 2.55537 D80 -0.00015 0.00000 0.00000 0.00022 0.00022 0.00007 D81 -2.29487 0.00000 0.00000 0.00047 0.00047 -2.29440 D82 -1.22482 0.00000 0.00000 0.00061 0.00061 -1.22421 D83 1.44385 0.00000 0.00000 -0.00021 -0.00021 1.44364 D84 2.51390 0.00000 0.00000 -0.00007 -0.00007 2.51383 D85 -1.89173 0.00000 0.00000 -0.00015 -0.00015 -1.89188 D86 0.09675 0.00000 0.00000 -0.00024 -0.00024 0.09651 D87 2.77795 0.00000 0.00000 0.00034 0.00034 2.77830 D88 1.89181 0.00000 0.00000 -0.00001 -0.00001 1.89180 D89 -0.09652 0.00000 0.00000 -0.00011 -0.00011 -0.09663 D90 -2.77846 0.00000 0.00000 0.00014 0.00014 -2.77832 D91 -2.17576 0.00000 0.00000 0.00017 0.00017 -2.17559 D92 1.88869 0.00000 0.00000 0.00019 0.00019 1.88889 D93 -0.15290 0.00000 0.00000 0.00017 0.00017 -0.15273 D94 2.17568 0.00000 0.00000 -0.00005 -0.00005 2.17563 D95 -1.88880 0.00000 0.00000 -0.00003 -0.00003 -1.88883 D96 0.15281 0.00000 0.00000 -0.00004 -0.00004 0.15278 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000506 0.001800 YES RMS Displacement 0.000113 0.001200 YES Predicted change in Energy=-1.343730D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3883 -DE/DX = 0.0 ! ! R2 R(1,6) 1.408 -DE/DX = 0.0 ! ! R3 R(1,7) 1.086 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5101 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0892 -DE/DX = 0.0 ! ! R6 R(2,16) 2.1422 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5426 -DE/DX = 0.0 ! ! R8 R(3,9) 1.1113 -DE/DX = 0.0 ! ! R9 R(3,14) 1.1057 -DE/DX = 0.0 ! ! R10 R(4,5) 1.5101 -DE/DX = 0.0 ! ! R11 R(4,10) 1.1113 -DE/DX = 0.0 ! ! R12 R(4,13) 1.1057 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3883 -DE/DX = 0.0 ! ! R14 R(5,11) 1.0892 -DE/DX = 0.0 ! ! R15 R(5,15) 2.1419 -DE/DX = 0.0 ! ! R16 R(5,18) 2.3598 -DE/DX = 0.0 ! ! R17 R(6,12) 1.086 -DE/DX = 0.0 ! ! R18 R(11,18) 2.4147 -DE/DX = 0.0 ! ! R19 R(13,18) 2.3298 -DE/DX = 0.0 ! ! R20 R(15,16) 1.3993 -DE/DX = 0.0 ! ! R21 R(15,18) 1.0733 -DE/DX = 0.0 ! ! R22 R(15,22) 1.4115 -DE/DX = 0.0 ! ! R23 R(16,19) 1.0732 -DE/DX = 0.0 ! ! R24 R(16,23) 1.4114 -DE/DX = 0.0 ! ! R25 R(17,20) 1.0972 -DE/DX = 0.0 ! ! R26 R(17,21) 1.0979 -DE/DX = 0.0 ! ! R27 R(17,22) 1.4531 -DE/DX = 0.0 ! ! R28 R(17,23) 1.4531 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.0438 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.8897 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.1459 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.0044 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.1253 -DE/DX = 0.0 ! ! A6 A(1,2,16) 97.5327 -DE/DX = 0.0 ! ! A7 A(3,2,8) 115.5114 -DE/DX = 0.0 ! ! A8 A(3,2,16) 95.2417 -DE/DX = 0.0 ! ! A9 A(8,2,16) 98.1023 -DE/DX = 0.0 ! ! A10 A(2,3,4) 112.8091 -DE/DX = 0.0 ! ! A11 A(2,3,9) 107.6403 -DE/DX = 0.0 ! ! A12 A(2,3,14) 111.096 -DE/DX = 0.0 ! ! A13 A(4,3,9) 109.2053 -DE/DX = 0.0 ! ! A14 A(4,3,14) 110.4192 -DE/DX = 0.0 ! ! A15 A(9,3,14) 105.3421 -DE/DX = 0.0 ! ! A16 A(3,4,5) 112.8082 -DE/DX = 0.0 ! ! A17 A(3,4,10) 109.206 -DE/DX = 0.0 ! ! A18 A(3,4,13) 110.4202 -DE/DX = 0.0 ! ! A19 A(5,4,10) 107.6433 -DE/DX = 0.0 ! ! A20 A(5,4,13) 111.0949 -DE/DX = 0.0 ! ! A21 A(10,4,13) 105.3395 -DE/DX = 0.0 ! ! A22 A(4,5,6) 120.0002 -DE/DX = 0.0 ! ! A23 A(4,5,11) 115.5115 -DE/DX = 0.0 ! ! A24 A(4,5,15) 95.2498 -DE/DX = 0.0 ! ! A25 A(4,5,18) 85.5784 -DE/DX = 0.0 ! ! A26 A(6,5,11) 120.1224 -DE/DX = 0.0 ! ! A27 A(6,5,15) 97.5403 -DE/DX = 0.0 ! ! A28 A(6,5,18) 124.0261 -DE/DX = 0.0 ! ! A29 A(11,5,15) 98.1035 -DE/DX = 0.0 ! ! A30 A(1,6,5) 118.0426 -DE/DX = 0.0 ! ! A31 A(1,6,12) 120.1475 -DE/DX = 0.0 ! ! A32 A(5,6,12) 120.8892 -DE/DX = 0.0 ! ! A33 A(4,13,18) 97.2402 -DE/DX = 0.0 ! ! A34 A(5,15,16) 107.8653 -DE/DX = 0.0 ! ! A35 A(5,15,22) 101.9242 -DE/DX = 0.0 ! ! A36 A(16,15,18) 131.7409 -DE/DX = 0.0 ! ! A37 A(16,15,22) 109.2152 -DE/DX = 0.0 ! ! A38 A(18,15,22) 111.5669 -DE/DX = 0.0 ! ! A39 A(2,16,15) 107.8583 -DE/DX = 0.0 ! ! A40 A(2,16,19) 87.8443 -DE/DX = 0.0 ! ! A41 A(2,16,23) 101.9185 -DE/DX = 0.0 ! ! A42 A(15,16,19) 131.7551 -DE/DX = 0.0 ! ! A43 A(15,16,23) 109.2188 -DE/DX = 0.0 ! ! A44 A(19,16,23) 111.5728 -DE/DX = 0.0 ! ! A45 A(20,17,21) 116.3554 -DE/DX = 0.0 ! ! A46 A(20,17,22) 108.0674 -DE/DX = 0.0 ! ! A47 A(20,17,23) 108.0665 -DE/DX = 0.0 ! ! A48 A(21,17,22) 108.7147 -DE/DX = 0.0 ! ! A49 A(21,17,23) 108.7127 -DE/DX = 0.0 ! ! A50 A(22,17,23) 106.4965 -DE/DX = 0.0 ! ! A51 A(5,18,13) 55.0957 -DE/DX = 0.0 ! ! A52 A(11,18,13) 63.5644 -DE/DX = 0.0 ! ! A53 A(11,18,15) 83.8984 -DE/DX = 0.0 ! ! A54 A(13,18,15) 101.8968 -DE/DX = 0.0 ! ! A55 A(15,22,17) 107.1296 -DE/DX = 0.0 ! ! A56 A(16,23,17) 107.1298 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 35.4331 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -169.0496 -DE/DX = 0.0 ! ! D3 D(6,1,2,16) -65.0981 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -155.5321 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -0.0148 -DE/DX = 0.0 ! ! D6 D(7,1,2,16) 103.9367 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0036 -DE/DX = 0.0 ! ! D8 D(2,1,6,12) 169.1217 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) -169.1158 -DE/DX = 0.0 ! ! D10 D(7,1,6,12) 0.0023 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -33.715 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 86.829 -DE/DX = 0.0 ! ! D13 D(1,2,3,14) -158.32 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) 169.6861 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) -69.7698 -DE/DX = 0.0 ! ! D16 D(8,2,3,14) 45.0812 -DE/DX = 0.0 ! ! D17 D(16,2,3,4) 68.1139 -DE/DX = 0.0 ! ! D18 D(16,2,3,9) -171.3421 -DE/DX = 0.0 ! ! D19 D(16,2,3,14) -56.4911 -DE/DX = 0.0 ! ! D20 D(1,2,16,15) 57.2563 -DE/DX = 0.0 ! ! D21 D(1,2,16,19) -169.2695 -DE/DX = 0.0 ! ! D22 D(1,2,16,23) -57.6707 -DE/DX = 0.0 ! ! D23 D(3,2,16,15) -63.9867 -DE/DX = 0.0 ! ! D24 D(3,2,16,19) 69.4875 -DE/DX = 0.0 ! ! D25 D(3,2,16,23) -178.9137 -DE/DX = 0.0 ! ! D26 D(8,2,16,15) 179.2747 -DE/DX = 0.0 ! ! D27 D(8,2,16,19) -47.2511 -DE/DX = 0.0 ! ! D28 D(8,2,16,23) 64.3477 -DE/DX = 0.0 ! ! D29 D(2,3,4,5) -0.0067 -DE/DX = 0.0 ! ! D30 D(2,3,4,10) 119.6413 -DE/DX = 0.0 ! ! D31 D(2,3,4,13) -124.9795 -DE/DX = 0.0 ! ! D32 D(9,3,4,5) -119.6513 -DE/DX = 0.0 ! ! D33 D(9,3,4,10) -0.0032 -DE/DX = 0.0 ! ! D34 D(9,3,4,13) 115.376 -DE/DX = 0.0 ! ! D35 D(14,3,4,5) 124.9674 -DE/DX = 0.0 ! ! D36 D(14,3,4,10) -115.3845 -DE/DX = 0.0 ! ! D37 D(14,3,4,13) -0.0053 -DE/DX = 0.0 ! ! D38 D(3,4,5,6) 33.7265 -DE/DX = 0.0 ! ! D39 D(3,4,5,11) -169.6931 -DE/DX = 0.0 ! ! D40 D(3,4,5,15) -68.1154 -DE/DX = 0.0 ! ! D41 D(3,4,5,18) -93.3889 -DE/DX = 0.0 ! ! D42 D(10,4,5,6) -86.8198 -DE/DX = 0.0 ! ! D43 D(10,4,5,11) 69.7606 -DE/DX = 0.0 ! ! D44 D(10,4,5,15) 171.3383 -DE/DX = 0.0 ! ! D45 D(10,4,5,18) 146.0648 -DE/DX = 0.0 ! ! D46 D(13,4,5,6) 158.3312 -DE/DX = 0.0 ! ! D47 D(13,4,5,11) -45.0884 -DE/DX = 0.0 ! ! D48 D(13,4,5,15) 56.4893 -DE/DX = 0.0 ! ! D49 D(13,4,5,18) 31.2158 -DE/DX = 0.0 ! ! D50 D(3,4,13,18) 94.0998 -DE/DX = 0.0 ! ! D51 D(5,4,13,18) -31.8426 -DE/DX = 0.0 ! ! D52 D(10,4,13,18) -148.1177 -DE/DX = 0.0 ! ! D53 D(4,5,6,1) -35.4412 -DE/DX = 0.0 ! ! D54 D(4,5,6,12) 155.5251 -DE/DX = 0.0 ! ! D55 D(11,5,6,1) 169.0601 -DE/DX = 0.0 ! ! D56 D(11,5,6,12) 0.0264 -DE/DX = 0.0 ! ! D57 D(15,5,6,1) 65.1033 -DE/DX = 0.0 ! ! D58 D(15,5,6,12) -103.9305 -DE/DX = 0.0 ! ! D59 D(18,5,6,1) 70.9624 -DE/DX = 0.0 ! ! D60 D(18,5,6,12) -98.0713 -DE/DX = 0.0 ! ! D61 D(4,5,15,16) 63.9859 -DE/DX = 0.0 ! ! D62 D(4,5,15,22) 178.9142 -DE/DX = 0.0 ! ! D63 D(6,5,15,16) -57.256 -DE/DX = 0.0 ! ! D64 D(6,5,15,22) 57.6723 -DE/DX = 0.0 ! ! D65 D(11,5,15,16) -179.2736 -DE/DX = 0.0 ! ! D66 D(11,5,15,22) -64.3453 -DE/DX = 0.0 ! ! D67 D(4,5,18,13) -16.2488 -DE/DX = 0.0 ! ! D68 D(6,5,18,13) -139.8145 -DE/DX = 0.0 ! ! D69 D(4,13,18,5) 22.5869 -DE/DX = 0.0 ! ! D70 D(4,13,18,11) 51.7255 -DE/DX = 0.0 ! ! D71 D(4,13,18,15) -25.2098 -DE/DX = 0.0 ! ! D72 D(5,15,16,2) -0.0001 -DE/DX = 0.0 ! ! D73 D(5,15,16,19) -103.5705 -DE/DX = 0.0 ! ! D74 D(5,15,16,23) 110.0045 -DE/DX = 0.0 ! ! D75 D(18,15,16,2) 103.6118 -DE/DX = 0.0 ! ! D76 D(18,15,16,19) 0.0414 -DE/DX = 0.0 ! ! D77 D(18,15,16,23) -146.3835 -DE/DX = 0.0 ! ! D78 D(22,15,16,2) -110.0131 -DE/DX = 0.0 ! ! D79 D(22,15,16,19) 146.4166 -DE/DX = 0.0 ! ! D80 D(22,15,16,23) -0.0084 -DE/DX = 0.0 ! ! D81 D(16,15,18,11) -131.4863 -DE/DX = 0.0 ! ! D82 D(16,15,18,13) -70.1767 -DE/DX = 0.0 ! ! D83 D(22,15,18,11) 82.7265 -DE/DX = 0.0 ! ! D84 D(22,15,18,13) 144.036 -DE/DX = 0.0 ! ! D85 D(5,15,22,17) -108.3882 -DE/DX = 0.0 ! ! D86 D(16,15,22,17) 5.5434 -DE/DX = 0.0 ! ! D87 D(18,15,22,17) 159.1651 -DE/DX = 0.0 ! ! D88 D(2,16,23,17) 108.3925 -DE/DX = 0.0 ! ! D89 D(15,16,23,17) -5.5299 -DE/DX = 0.0 ! ! D90 D(19,16,23,17) -159.194 -DE/DX = 0.0 ! ! D91 D(20,17,22,15) -124.6617 -DE/DX = 0.0 ! ! D92 D(21,17,22,15) 108.2142 -DE/DX = 0.0 ! ! D93 D(23,17,22,15) -8.7606 -DE/DX = 0.0 ! ! D94 D(20,17,23,16) 124.6573 -DE/DX = 0.0 ! ! D95 D(21,17,23,16) -108.2205 -DE/DX = 0.0 ! ! D96 D(22,17,23,16) 8.7556 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.914823 1.472731 0.013806 2 6 0 -0.509384 0.876577 -1.172624 3 6 0 0.570429 1.519173 -2.010146 4 6 0 0.539056 3.060107 -1.946512 5 6 0 -0.564702 3.587073 -1.060798 6 6 0 -0.943498 2.879199 0.071869 7 1 0 -1.366783 0.884782 0.807207 8 1 0 -0.641790 -0.194563 -1.319339 9 1 0 1.550524 1.157526 -1.631197 10 1 0 1.504252 3.428826 -1.537352 11 1 0 -0.740696 4.660424 -1.118876 12 1 0 -1.417630 3.380925 0.910256 13 1 0 0.470648 3.486923 -2.964193 14 1 0 0.517616 1.175270 -3.059660 15 6 0 -2.161808 2.949719 -2.337742 16 6 0 -2.133461 1.551862 -2.395552 17 6 0 -3.930861 2.161724 -1.088208 18 1 0 -1.848198 3.700327 -3.037833 19 1 0 -1.790453 0.874724 -3.154265 20 1 0 -4.975696 2.154275 -1.422877 21 1 0 -3.766203 2.120258 -0.003560 22 8 0 -3.299025 3.361606 -1.610152 23 8 0 -3.251683 1.035576 -1.706224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388308 0.000000 3 C 2.510880 1.510089 0.000000 4 C 2.911422 2.542820 1.542567 0.000000 5 C 2.397457 2.713366 2.542832 1.510121 0.000000 6 C 1.407959 2.397440 2.911432 2.510888 1.388347 7 H 1.086018 2.157529 3.477459 3.993398 3.381590 8 H 2.152137 1.089219 2.209883 3.518611 3.791248 9 H 2.980492 2.128954 1.111295 2.177684 3.271427 10 H 3.476251 3.271350 2.177690 1.111291 2.129017 11 H 3.387429 3.791291 3.518646 2.209923 1.089233 12 H 2.167404 3.381577 3.993401 3.477452 2.157553 13 H 3.852918 3.314225 2.189110 1.105678 2.169076 14 H 3.403904 2.169067 1.105684 2.189102 3.314160 15 C 3.044051 2.895846 3.101436 2.731284 2.141858 16 C 2.701175 2.142239 2.731415 3.101417 2.895627 17 C 3.284149 3.655849 4.639446 4.639389 3.655598 18 H 3.891770 3.639366 3.415162 2.701822 2.359842 19 H 3.340810 2.359669 2.701497 3.414847 3.638943 20 H 4.361106 4.652212 5.613176 5.613128 4.651976 21 H 2.924031 3.676999 4.816022 4.815977 3.676807 22 O 3.448117 3.761502 4.304327 3.864570 2.798061 23 O 2.934369 2.798251 3.864554 4.304203 3.761194 6 7 8 9 10 6 C 0.000000 7 H 2.167393 0.000000 8 H 3.387404 2.492548 0.000000 9 H 3.476311 3.811940 2.594542 0.000000 10 H 2.980463 4.495771 4.216868 2.273708 0.000000 11 H 2.152153 4.284536 4.860130 4.216925 2.594561 12 H 1.086012 2.498787 4.284523 4.495823 3.811885 13 H 3.403940 4.936673 4.182870 2.892939 1.762835 14 H 3.852883 4.311381 2.499877 1.762873 2.892989 15 C 2.701015 3.845353 3.637872 4.182413 3.782878 16 C 3.044011 3.360127 2.536399 3.783053 4.182398 17 C 3.284036 3.434774 4.052591 5.599003 5.598904 18 H 3.341105 4.789925 4.424795 4.471663 3.682944 19 H 3.891426 3.984075 2.414488 3.682641 4.471345 20 H 4.361009 4.428221 4.930567 6.605184 6.605096 21 H 2.923927 2.817971 4.105073 5.643017 5.642921 22 O 2.934352 3.963816 4.448798 5.326964 4.804299 23 O 3.447939 3.145301 2.911093 4.804341 5.326826 11 12 13 14 15 11 H 0.000000 12 H 2.492535 0.000000 13 H 2.499931 4.311401 0.000000 14 H 4.182856 4.936631 2.314099 0.000000 15 C 2.536081 3.359945 2.758778 3.293805 0.000000 16 C 3.637698 3.845289 3.293812 2.758817 1.399339 17 C 4.052356 3.434623 4.964751 4.964742 2.304738 18 H 2.414693 3.984320 2.329809 3.460269 1.073261 19 H 4.424514 4.789610 3.460100 2.329477 2.260579 20 H 4.930357 4.428093 5.815003 5.814979 3.063931 21 H 4.104883 2.817824 5.346403 5.346387 2.951355 22 O 2.910898 3.145230 4.007439 4.631187 1.411489 23 O 4.448545 3.963632 4.631126 4.007358 2.291415 16 17 18 19 20 16 C 0.000000 17 C 2.304718 0.000000 18 H 2.260486 3.241268 0.000000 19 H 1.073227 3.241343 2.828590 0.000000 20 H 3.063869 1.097150 3.844424 3.844571 0.000000 21 H 2.951363 1.097859 3.922011 3.921974 1.865072 22 O 2.291411 1.453051 2.063469 3.293123 2.074595 23 O 1.411433 1.453078 3.293000 2.063465 2.074607 21 22 23 21 H 0.000000 22 O 2.083348 0.000000 23 O 2.083346 2.328494 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.600482 -0.704174 1.452421 2 6 0 0.990737 -1.356709 0.290828 3 6 0 2.081112 -0.771105 -0.574343 4 6 0 2.080982 0.771462 -0.574152 5 6 0 0.990377 1.356657 0.291060 6 6 0 0.600325 0.703785 1.452577 7 1 0 0.138818 -1.249720 2.270151 8 1 0 0.836378 -2.430075 0.188573 9 1 0 3.054695 -1.136637 -0.182554 10 1 0 3.054475 1.137071 -0.182221 11 1 0 0.835912 2.430055 0.189149 12 1 0 0.138583 1.249067 2.270430 13 1 0 2.018554 1.157358 -1.608420 14 1 0 2.018651 -1.156741 -1.608713 15 6 0 -0.622565 0.699803 -0.955743 16 6 0 -0.622561 -0.699536 -0.956000 17 6 0 -2.403899 -0.000141 0.328292 18 1 0 -0.295701 1.414476 -1.686696 19 1 0 -0.295247 -1.414114 -1.686794 20 1 0 -3.449537 -0.000184 -0.003944 21 1 0 -2.237297 -0.000289 1.413436 22 8 0 -1.749353 1.164215 -0.243724 23 8 0 -1.749173 -1.164279 -0.244030 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533413 1.0814204 0.9942853 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16556 -1.08677 -1.05741 -0.96428 -0.95368 Alpha occ. eigenvalues -- -0.94492 -0.86781 -0.80106 -0.78772 -0.76550 Alpha occ. eigenvalues -- -0.65826 -0.63424 -0.62155 -0.60248 -0.58367 Alpha occ. eigenvalues -- -0.56780 -0.55264 -0.52880 -0.50294 -0.49928 Alpha occ. eigenvalues -- -0.49385 -0.48621 -0.46379 -0.46172 -0.44394 Alpha occ. eigenvalues -- -0.42939 -0.42391 -0.38879 -0.30845 -0.29896 Alpha virt. eigenvalues -- 0.01633 0.01787 0.06115 0.08347 0.08934 Alpha virt. eigenvalues -- 0.11346 0.14397 0.14881 0.16243 0.16811 Alpha virt. eigenvalues -- 0.17374 0.18489 0.18558 0.18863 0.19230 Alpha virt. eigenvalues -- 0.19977 0.20750 0.20836 0.21216 0.21798 Alpha virt. eigenvalues -- 0.21914 0.22708 0.23003 0.23603 0.23953 Alpha virt. eigenvalues -- 0.24107 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16556 -1.08677 -1.05741 -0.96428 -0.95368 1 1 C 1S 0.07833 0.31894 -0.02256 0.34723 -0.26107 2 1PX -0.00693 0.04181 0.00276 -0.00624 0.03273 3 1PY 0.01519 0.05629 0.01636 0.08238 -0.06037 4 1PZ -0.03269 -0.10651 0.01277 0.00626 -0.00114 5 2 C 1S 0.07846 0.34278 -0.04739 0.07202 -0.02297 6 1PX -0.01941 0.03423 0.01567 -0.03916 0.12765 7 1PY 0.02805 0.10656 0.00219 0.03777 -0.01317 8 1PZ -0.00057 0.01498 0.00397 0.14886 -0.11346 9 3 C 1S 0.05196 0.35854 -0.01638 -0.16214 0.36147 10 1PX -0.01963 -0.06176 0.00806 -0.01088 0.05264 11 1PY 0.00818 0.05600 0.01025 -0.02747 0.06885 12 1PZ 0.00953 0.05337 -0.00312 0.05526 -0.03079 13 4 C 1S 0.05195 0.35853 0.01634 -0.16222 0.36136 14 1PX -0.01963 -0.06175 -0.00806 -0.01086 0.05268 15 1PY -0.00819 -0.05603 0.01025 0.02740 -0.06890 16 1PZ 0.00953 0.05335 0.00312 0.05525 -0.03083 17 5 C 1S 0.07847 0.34277 0.04738 0.07182 -0.02317 18 1PX -0.01942 0.03426 -0.01569 -0.03914 0.12764 19 1PY -0.02806 -0.10655 0.00220 -0.03781 0.01322 20 1PZ -0.00058 0.01496 -0.00396 0.14883 -0.11344 21 6 C 1S 0.07833 0.31892 0.02255 0.34712 -0.26115 22 1PX -0.00693 0.04182 -0.00277 -0.00624 0.03270 23 1PY -0.01518 -0.05626 0.01637 -0.08246 0.06032 24 1PZ -0.03269 -0.10652 -0.01276 0.00628 -0.00109 25 7 H 1S 0.02534 0.09113 -0.01099 0.14476 -0.11118 26 8 H 1S 0.02763 0.10993 -0.02649 0.00904 -0.00927 27 9 H 1S 0.01688 0.13861 -0.00629 -0.06357 0.16939 28 10 H 1S 0.01688 0.13861 0.00627 -0.06361 0.16934 29 11 H 1S 0.02763 0.10992 0.02649 0.00895 -0.00936 30 12 H 1S 0.02534 0.09112 0.01099 0.14471 -0.11121 31 13 H 1S 0.02105 0.13599 0.00916 -0.09980 0.16259 32 14 H 1S 0.02105 0.13600 -0.00917 -0.09977 0.16264 33 15 C 1S 0.29771 0.08226 0.15947 -0.34022 -0.26030 34 1PX -0.13707 0.09792 -0.12180 -0.00283 0.00099 35 1PY -0.07178 -0.01741 0.11263 0.07175 0.05840 36 1PZ 0.09571 -0.00356 0.07639 0.05885 0.00781 37 16 C 1S 0.29775 0.08223 -0.15944 -0.34021 -0.26026 38 1PX -0.13710 0.09793 0.12177 -0.00284 0.00099 39 1PY 0.07172 0.01743 0.11271 -0.07179 -0.05842 40 1PZ 0.09577 -0.00357 -0.07637 0.05881 0.00779 41 17 C 1S 0.32743 -0.12251 0.00008 0.32593 0.30484 42 1PX 0.15186 -0.02440 0.00000 -0.02603 -0.03260 43 1PY 0.00001 0.00000 0.24858 -0.00001 0.00001 44 1PZ -0.11812 0.03799 0.00002 0.03215 0.00048 45 18 H 1S 0.07465 0.05558 0.06660 -0.15768 -0.09789 46 19 H 1S 0.07466 0.05559 -0.06660 -0.15765 -0.09786 47 20 H 1S 0.09841 -0.04771 0.00003 0.15057 0.14905 48 21 H 1S 0.10656 -0.03308 0.00003 0.16316 0.12529 49 22 O 1S 0.46974 -0.14650 0.62347 0.04737 0.07254 50 1PX 0.06625 0.03275 0.06257 -0.16031 -0.15756 51 1PY -0.21020 0.05234 -0.08802 -0.04666 -0.05143 52 1PZ -0.02414 -0.00929 -0.02663 0.13815 0.10535 53 23 O 1S 0.46985 -0.14657 -0.62339 0.04740 0.07253 54 1PX 0.06624 0.03275 -0.06258 -0.16031 -0.15755 55 1PY 0.21024 -0.05235 -0.08797 0.04660 0.05137 56 1PZ -0.02412 -0.00930 0.02665 0.13817 0.10536 6 7 8 9 10 O O O O O Eigenvalues -- -0.94492 -0.86781 -0.80106 -0.78772 -0.76550 1 1 C 1S -0.22647 -0.04020 -0.13046 0.27367 -0.19908 2 1PX -0.03162 -0.01985 -0.01666 -0.02371 0.07301 3 1PY 0.16126 -0.00341 0.08820 -0.18278 -0.22224 4 1PZ 0.09488 -0.00558 0.01032 -0.01481 -0.21608 5 2 C 1S -0.45038 -0.01731 -0.08678 0.05577 0.36694 6 1PX -0.02343 -0.03107 -0.02983 -0.18349 -0.01681 7 1PY 0.01794 0.00424 -0.00679 0.00334 -0.13521 8 1PZ -0.01945 -0.02971 -0.10394 0.23224 -0.02723 9 3 C 1S -0.24934 -0.05797 -0.00992 -0.35332 -0.14475 10 1PX 0.06395 -0.03201 -0.00618 -0.02914 -0.16662 11 1PY 0.14717 -0.00951 0.00651 0.19066 -0.15115 12 1PZ -0.05246 -0.01772 -0.03332 0.03597 0.11404 13 4 C 1S 0.24943 -0.05800 0.00993 0.35337 -0.14466 14 1PX -0.06397 -0.03201 0.00619 0.02916 -0.16664 15 1PY 0.14712 0.00949 0.00648 0.19063 0.15113 16 1PZ 0.05249 -0.01772 0.03330 -0.03596 0.11407 17 5 C 1S 0.45041 -0.01735 0.08669 -0.05587 0.36695 18 1PX 0.02347 -0.03108 0.02985 0.18349 -0.01677 19 1PY 0.01793 -0.00425 -0.00685 0.00339 0.13521 20 1PZ 0.01947 -0.02973 0.10395 -0.23222 -0.02723 21 6 C 1S 0.22651 -0.04023 0.13052 -0.27364 -0.19913 22 1PX 0.03159 -0.01985 0.01662 0.02374 0.07297 23 1PY 0.16127 0.00338 0.08815 -0.18282 0.22227 24 1PZ -0.09484 -0.00557 -0.01026 0.01482 -0.21603 25 7 H 1S -0.10204 -0.01394 -0.07694 0.17635 -0.13885 26 8 H 1S -0.21565 -0.00746 -0.02309 0.02649 0.25165 27 9 H 1S -0.11723 -0.04284 -0.01536 -0.19979 -0.09840 28 10 H 1S 0.11727 -0.04286 0.01536 0.19983 -0.09835 29 11 H 1S 0.21565 -0.00748 0.02303 -0.02656 0.25165 30 12 H 1S 0.10205 -0.01396 0.07697 -0.17632 -0.13889 31 13 H 1S 0.11795 -0.01046 -0.01813 0.21522 -0.09224 32 14 H 1S -0.11792 -0.01044 0.01815 -0.21518 -0.09228 33 15 C 1S 0.08311 0.24791 -0.34475 -0.06164 -0.04214 34 1PX 0.05075 0.12911 0.02474 0.01350 0.06122 35 1PY 0.05954 -0.21361 -0.23461 -0.04148 0.08073 36 1PZ 0.00336 -0.09963 0.04238 -0.01750 0.03665 37 16 C 1S -0.08331 0.24790 0.34477 0.06167 -0.04208 38 1PX -0.05072 0.12911 -0.02465 -0.01350 0.06119 39 1PY 0.05950 0.21366 -0.23463 -0.04147 -0.08078 40 1PZ -0.00329 -0.09956 -0.04244 0.01745 0.03660 41 17 C 1S 0.00014 0.44580 0.00004 0.00000 0.03930 42 1PX -0.00001 -0.09702 -0.00004 -0.00001 -0.02292 43 1PY -0.06679 -0.00006 0.28200 0.06820 0.00004 44 1PZ 0.00001 0.08249 0.00005 0.00000 0.01775 45 18 H 1S 0.07475 0.10068 -0.25990 -0.02604 0.01397 46 19 H 1S -0.07487 0.10066 0.25993 0.02605 0.01405 47 20 H 1S 0.00007 0.23734 0.00002 0.00001 0.02863 48 21 H 1S 0.00007 0.23522 0.00002 -0.00001 0.01921 49 22 O 1S -0.09226 -0.37008 0.11792 0.03476 0.03687 50 1PX 0.05362 -0.09852 -0.30255 -0.08122 -0.01440 51 1PY 0.02195 -0.16919 -0.06448 -0.01492 0.03685 52 1PZ -0.02384 0.07997 0.23240 0.04217 0.03678 53 23 O 1S 0.09226 -0.37001 -0.11798 -0.03477 0.03685 54 1PX -0.05375 -0.09856 0.30255 0.08121 -0.01431 55 1PY 0.02198 0.16917 -0.06438 -0.01488 -0.03689 56 1PZ 0.02396 0.08004 -0.23242 -0.04220 0.03670 11 12 13 14 15 O O O O O Eigenvalues -- -0.65826 -0.63424 -0.62155 -0.60248 -0.58367 1 1 C 1S -0.05638 -0.00348 -0.03813 0.21860 -0.01551 2 1PX 0.08934 -0.15545 0.01917 -0.04434 0.08023 3 1PY 0.03118 -0.11688 0.17268 -0.12284 -0.05493 4 1PZ -0.16899 0.13716 -0.17099 0.14092 -0.04036 5 2 C 1S 0.01958 0.00392 -0.05533 -0.21929 -0.01723 6 1PX 0.04716 -0.08960 -0.03975 0.04692 0.05524 7 1PY 0.14471 -0.18810 0.24655 0.16943 0.00422 8 1PZ 0.05185 -0.04195 -0.07106 0.13972 0.12712 9 3 C 1S 0.00589 0.01753 -0.00518 0.17285 0.00362 10 1PX -0.00581 0.06967 -0.17205 0.17834 0.25755 11 1PY 0.06729 -0.07304 0.13836 -0.06649 0.01837 12 1PZ 0.14638 -0.15192 -0.00252 -0.06946 0.26329 13 4 C 1S 0.00590 0.01754 -0.00522 -0.17284 0.00362 14 1PX -0.00580 0.06967 -0.17207 -0.17833 0.25757 15 1PY -0.06733 0.07308 -0.13840 -0.06655 -0.01839 16 1PZ 0.14634 -0.15190 -0.00253 0.06939 0.26322 17 5 C 1S 0.01956 0.00392 -0.05526 0.21930 -0.01729 18 1PX 0.04718 -0.08965 -0.03972 -0.04696 0.05518 19 1PY -0.14473 0.18807 -0.24649 0.16949 -0.00419 20 1PZ 0.05182 -0.04192 -0.07118 -0.13968 0.12711 21 6 C 1S -0.05638 -0.00351 -0.03822 -0.21860 -0.01549 22 1PX 0.08933 -0.15547 0.01922 0.04434 0.08018 23 1PY -0.03112 0.11680 -0.17268 -0.12278 0.05498 24 1PZ -0.16899 0.13717 -0.17107 -0.14091 -0.04030 25 7 H 1S -0.14207 0.14873 -0.16083 0.23337 -0.03044 26 8 H 1S -0.09549 0.13330 -0.17541 -0.23894 -0.02350 27 9 H 1S 0.01654 0.03093 -0.13467 0.18359 0.21553 28 10 H 1S 0.01655 0.03093 -0.13470 -0.18359 0.21553 29 11 H 1S -0.09550 0.13329 -0.17536 0.23896 -0.02347 30 12 H 1S -0.14206 0.14870 -0.16091 -0.23333 -0.03038 31 13 H 1S -0.11121 0.11457 -0.02556 -0.13292 -0.18415 32 14 H 1S -0.11123 0.11457 -0.02551 0.13294 -0.18421 33 15 C 1S -0.06105 -0.01201 0.03059 0.04213 0.04329 34 1PX -0.09780 0.01023 0.16204 0.12390 -0.17884 35 1PY -0.25563 0.00602 0.10674 0.03081 0.14733 36 1PZ 0.21784 0.18948 0.04911 -0.05832 0.02753 37 16 C 1S -0.06103 -0.01201 0.03057 -0.04214 0.04324 38 1PX -0.09788 0.01025 0.16211 -0.12391 -0.17888 39 1PY 0.25556 -0.00608 -0.10676 0.03077 -0.14731 40 1PZ 0.21791 0.18944 0.04904 0.05838 0.02760 41 17 C 1S -0.09629 0.00951 0.03688 0.00000 0.12409 42 1PX 0.26682 0.28866 0.05813 -0.00004 -0.19083 43 1PY 0.00006 -0.00003 -0.00007 0.16696 0.00000 44 1PZ -0.09166 0.34002 0.35281 -0.00002 0.27742 45 18 H 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-0.06454 -0.03479 0.03089 0.41156 -0.01579 8 1PZ 0.00102 0.04450 0.29782 0.09907 0.10329 9 3 C 1S -0.03412 -0.01707 -0.01053 0.03487 -0.05852 10 1PX -0.03138 0.17939 0.21812 -0.07742 0.14386 11 1PY 0.00615 -0.04689 0.24551 0.01384 -0.19066 12 1PZ 0.10697 0.24146 -0.20744 0.22338 -0.14804 13 4 C 1S 0.03412 -0.01709 -0.01053 -0.03494 -0.05848 14 1PX 0.03117 0.17934 0.21817 0.07754 0.14376 15 1PY 0.00620 0.04686 -0.24542 0.01405 0.19070 16 1PZ -0.10710 0.24147 -0.20748 -0.22364 -0.14759 17 5 C 1S -0.12088 -0.01412 -0.01831 -0.07814 -0.01473 18 1PX -0.05742 0.08515 -0.27318 -0.11093 -0.04597 19 1PY -0.06458 0.03483 -0.03104 0.41156 0.01519 20 1PZ -0.00118 0.04449 0.29779 -0.09879 0.10346 21 6 C 1S 0.09954 -0.00554 0.00216 -0.02644 0.04425 22 1PX -0.06430 0.04406 -0.01808 -0.14581 0.11393 23 1PY 0.05482 0.05101 0.29071 0.02175 -0.18229 24 1PZ 0.09878 0.07290 -0.24679 0.25075 -0.18439 25 7 H 1S -0.14104 0.04154 -0.02454 -0.18062 -0.18475 26 8 H 1S 0.09693 0.00473 -0.02649 -0.28401 0.00581 27 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-0.01367 0.03373 0.18968 47 20 H 1S -0.00003 -0.25983 0.04672 -0.00018 -0.18400 48 21 H 1S 0.00002 0.02240 -0.05661 0.00001 0.01624 49 22 O 1S -0.07566 0.13709 0.04705 0.04408 -0.09158 50 1PX -0.26903 -0.22103 -0.06211 0.01507 -0.01142 51 1PY -0.11729 0.07373 0.07417 0.12628 -0.21961 52 1PZ 0.16616 0.25087 0.05355 0.01560 -0.01365 53 23 O 1S 0.07570 0.13713 0.04710 -0.04425 -0.09146 54 1PX 0.26901 -0.22093 -0.06207 -0.01513 -0.01144 55 1PY -0.11728 -0.07389 -0.07428 0.12671 0.21928 56 1PZ -0.16612 0.25088 0.05350 -0.01558 -0.01358 21 22 23 24 25 O O O O O Eigenvalues -- -0.49385 -0.48621 -0.46379 -0.46172 -0.44394 1 1 C 1S 0.02568 -0.01412 -0.02696 0.02861 0.03400 2 1PX 0.02536 -0.04240 0.04220 0.23675 -0.01098 3 1PY 0.24703 0.00551 -0.00386 -0.15536 -0.01108 4 1PZ -0.10700 0.01555 0.07925 0.02161 0.03183 5 2 C 1S -0.00732 -0.01258 -0.01458 0.01415 0.04036 6 1PX -0.03177 -0.06074 0.11672 0.18161 0.03821 7 1PY -0.05224 -0.05026 -0.18554 0.04233 0.08172 8 1PZ -0.01991 -0.02891 0.07743 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0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.870733 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.870736 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.993866 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.993855 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.786560 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.825345 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.825328 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.871898 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.873675 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.425904 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.425855 Mulliken charges: 1 1 C -0.174410 2 C -0.096725 3 C -0.264534 4 C -0.264570 5 C -0.096565 6 C -0.174540 7 H 0.143307 8 H 0.132065 9 H 0.142175 10 H 0.142177 11 H 0.132058 12 H 0.143316 13 H 0.129267 14 H 0.129264 15 C 0.006134 16 C 0.006145 17 C 0.213440 18 H 0.174655 19 H 0.174672 20 H 0.128102 21 H 0.126325 22 O -0.425904 23 O -0.425855 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.031103 2 C 0.035340 3 C 0.006906 4 C 0.006874 5 C 0.035493 6 C -0.031224 15 C 0.180789 16 C 0.180817 17 C 0.467867 22 O -0.425904 23 O -0.425855 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1535 Y= 0.0000 Z= -0.8202 Tot= 1.4154 N-N= 3.821406670388D+02 E-N=-6.880739988631D+02 KE=-3.752889457925D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.165560 -1.023685 2 O -1.086770 -1.118411 3 O -1.057411 -0.868338 4 O -0.964277 -0.969576 5 O -0.953676 -0.967514 6 O -0.944923 -0.984037 7 O -0.867809 -0.803182 8 O -0.801060 -0.735983 9 O -0.787716 -0.817662 10 O -0.765502 -0.794923 11 O -0.658261 -0.633338 12 O -0.634244 -0.606787 13 O -0.621550 -0.602741 14 O -0.602478 -0.640977 15 O -0.583670 -0.555604 16 O -0.567797 -0.543443 17 O -0.552636 -0.507328 18 O -0.528804 -0.499506 19 O -0.502938 -0.527598 20 O -0.499280 -0.493964 21 O -0.493852 -0.487844 22 O -0.486214 -0.342753 23 O -0.463791 -0.415826 24 O -0.461717 -0.470796 25 O -0.443936 -0.403921 26 O -0.429388 -0.448083 27 O -0.423915 -0.445382 28 O -0.388795 -0.382058 29 O -0.308450 -0.370858 30 O -0.298957 -0.302331 31 V 0.016331 -0.300418 32 V 0.017869 -0.285197 33 V 0.061146 -0.190744 34 V 0.083466 -0.151131 35 V 0.089342 -0.257395 36 V 0.113460 -0.133736 37 V 0.143966 -0.214546 38 V 0.148814 -0.227470 39 V 0.162433 -0.159731 40 V 0.168111 -0.154210 41 V 0.173744 -0.219009 42 V 0.184890 -0.270750 43 V 0.185579 -0.196648 44 V 0.188632 -0.267241 45 V 0.192296 -0.245692 46 V 0.199765 -0.226001 47 V 0.207496 -0.259820 48 V 0.208363 -0.240241 49 V 0.212164 -0.257046 50 V 0.217984 -0.270275 51 V 0.219141 -0.261650 52 V 0.227083 -0.263246 53 V 0.230033 -0.261827 54 V 0.236027 -0.243497 55 V 0.239531 -0.246721 56 V 0.241071 -0.215530 Total kinetic energy from orbitals=-3.752889457925D+01 1|1| IMPERIAL COLLEGE-CHWS-267|FTS|RPM6|ZDO|C9H12O2|YTS15|15-Nov-2017| 0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid= ultrafine pop=full gfprint||Title Card Required||0,1|C,-0.9148232236,1 .472730747,0.0138064527|C,-0.5093841733,0.8765768422,-1.1726244876|C,0 .5704294663,1.5191727735,-2.0101461608|C,0.5390558373,3.0601071011,-1. 946512363|C,-0.5647019567,3.5870729358,-1.0607978334|C,-0.9434976324,2 .8791993374,0.0718694311|H,-1.3667829933,0.8847817225,0.8072066399|H,- 0.6417904385,-0.1945633439,-1.319339294|H,1.5505244602,1.1575262176,-1 .6311971671|H,1.5042515187,3.4288257582,-1.5373517151|H,-0.740696163,4 .6604236315,-1.1188755296|H,-1.4176303566,3.3809250219,0.9102557507|H, 0.4706480517,3.4869226772,-2.9641926445|H,0.5176163909,1.1752704411,-3 .0596600195|C,-2.1618083828,2.9497191317,-2.3377423418|C,-2.1334611384 ,1.5518623771,-2.3955519175|C,-3.9308609262,2.1617242491,-1.0882082305 |H,-1.8481980146,3.7003265987,-3.0378328186|H,-1.7904529989,0.87472370 92,-3.1542646162|H,-4.9756955769,2.1542750646,-1.4228774319|H,-3.76620 28008,2.1202576934,-0.003559783|O,-3.2990250721,3.3616059033,-1.610151 6911|O,-3.2516825869,1.0355760296,-1.706224229||Version=EM64W-G09RevD. 01|State=1-A|HF=-0.0061538|RMSD=5.795e-009|RMSF=1.138e-005|Dipole=0.45 42899,0.0224188,-0.3212491|PG=C01 [X(C9H12O2)]||@ WE TEND TO MEET ANY NEW SITUATION BY REORGANIZING. IT CAN BE A WONDERFUL METHOD FOR CREATING THE ILLUSION OF PROGRESS WHILE PRODUCING CONFUSION, INEFFICIENCY, AND DEMORALIZATION. -- PETRONIUS ARBITER, 210 B.C. Job cpu time: 0 days 0 hours 0 minutes 34.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 15 18:09:00 2017. 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: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex2_endo\endo_TS_optTS_PM6_6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.9148232236,1.472730747,0.0138064527 C,0,-0.5093841733,0.8765768422,-1.1726244876 C,0,0.5704294663,1.5191727735,-2.0101461608 C,0,0.5390558373,3.0601071011,-1.946512363 C,0,-0.5647019567,3.5870729358,-1.0607978334 C,0,-0.9434976324,2.8791993374,0.0718694311 H,0,-1.3667829933,0.8847817225,0.8072066399 H,0,-0.6417904385,-0.1945633439,-1.319339294 H,0,1.5505244602,1.1575262176,-1.6311971671 H,0,1.5042515187,3.4288257582,-1.5373517151 H,0,-0.740696163,4.6604236315,-1.1188755296 H,0,-1.4176303566,3.3809250219,0.9102557507 H,0,0.4706480517,3.4869226772,-2.9641926445 H,0,0.5176163909,1.1752704411,-3.0596600195 C,0,-2.1618083828,2.9497191317,-2.3377423418 C,0,-2.1334611384,1.5518623771,-2.3955519175 C,0,-3.9308609262,2.1617242491,-1.0882082305 H,0,-1.8481980146,3.7003265987,-3.0378328186 H,0,-1.7904529989,0.8747237092,-3.1542646162 H,0,-4.9756955769,2.1542750646,-1.4228774319 H,0,-3.7662028008,2.1202576934,-0.003559783 O,0,-3.2990250721,3.3616059033,-1.6101516911 O,0,-3.2516825869,1.0355760296,-1.706224229 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3883 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.408 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.086 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5101 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0892 calculate D2E/DX2 analytically ! ! R6 R(2,16) 2.1422 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5426 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.1113 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.1057 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.5101 calculate D2E/DX2 analytically ! ! R11 R(4,10) 1.1113 calculate D2E/DX2 analytically ! ! R12 R(4,13) 1.1057 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3883 calculate D2E/DX2 analytically ! ! R14 R(5,11) 1.0892 calculate D2E/DX2 analytically ! ! R15 R(5,15) 2.1419 calculate D2E/DX2 analytically ! ! R16 R(5,18) 2.3598 calculate D2E/DX2 analytically ! ! R17 R(6,12) 1.086 calculate D2E/DX2 analytically ! ! R18 R(11,18) 2.4147 calculate D2E/DX2 analytically ! ! R19 R(13,18) 2.3298 calculate D2E/DX2 analytically ! ! R20 R(15,16) 1.3993 calculate D2E/DX2 analytically ! ! R21 R(15,18) 1.0733 calculate D2E/DX2 analytically ! ! R22 R(15,22) 1.4115 calculate D2E/DX2 analytically ! ! R23 R(16,19) 1.0732 calculate D2E/DX2 analytically ! ! R24 R(16,23) 1.4114 calculate D2E/DX2 analytically ! ! R25 R(17,20) 1.0972 calculate D2E/DX2 analytically ! ! R26 R(17,21) 1.0979 calculate D2E/DX2 analytically ! ! R27 R(17,22) 1.4531 calculate D2E/DX2 analytically ! ! R28 R(17,23) 1.4531 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.0438 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.8897 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.1459 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.0044 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 120.1253 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 97.5327 calculate D2E/DX2 analytically ! ! A7 A(3,2,8) 115.5114 calculate D2E/DX2 analytically ! ! A8 A(3,2,16) 95.2417 calculate D2E/DX2 analytically ! ! A9 A(8,2,16) 98.1023 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 112.8091 calculate D2E/DX2 analytically ! ! A11 A(2,3,9) 107.6403 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 111.096 calculate D2E/DX2 analytically ! ! A13 A(4,3,9) 109.2053 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 110.4192 calculate D2E/DX2 analytically ! ! A15 A(9,3,14) 105.3421 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 112.8082 calculate D2E/DX2 analytically ! ! A17 A(3,4,10) 109.206 calculate D2E/DX2 analytically ! ! A18 A(3,4,13) 110.4202 calculate D2E/DX2 analytically ! ! A19 A(5,4,10) 107.6433 calculate D2E/DX2 analytically ! ! A20 A(5,4,13) 111.0949 calculate D2E/DX2 analytically ! ! A21 A(10,4,13) 105.3395 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 120.0002 calculate D2E/DX2 analytically ! ! A23 A(4,5,11) 115.5115 calculate D2E/DX2 analytically ! ! A24 A(4,5,15) 95.2498 calculate D2E/DX2 analytically ! ! A25 A(4,5,18) 85.5784 calculate D2E/DX2 analytically ! ! A26 A(6,5,11) 120.1224 calculate D2E/DX2 analytically ! ! A27 A(6,5,15) 97.5403 calculate D2E/DX2 analytically ! ! A28 A(6,5,18) 124.0261 calculate D2E/DX2 analytically ! ! A29 A(11,5,15) 98.1035 calculate D2E/DX2 analytically ! ! A30 A(1,6,5) 118.0426 calculate D2E/DX2 analytically ! ! A31 A(1,6,12) 120.1475 calculate D2E/DX2 analytically ! ! A32 A(5,6,12) 120.8892 calculate D2E/DX2 analytically ! ! A33 A(4,13,18) 97.2402 calculate D2E/DX2 analytically ! ! A34 A(5,15,16) 107.8653 calculate D2E/DX2 analytically ! ! A35 A(5,15,22) 101.9242 calculate D2E/DX2 analytically ! ! A36 A(16,15,18) 131.7409 calculate D2E/DX2 analytically ! ! A37 A(16,15,22) 109.2152 calculate D2E/DX2 analytically ! ! A38 A(18,15,22) 111.5669 calculate D2E/DX2 analytically ! ! A39 A(2,16,15) 107.8583 calculate D2E/DX2 analytically ! ! A40 A(2,16,19) 87.8443 calculate D2E/DX2 analytically ! ! A41 A(2,16,23) 101.9185 calculate D2E/DX2 analytically ! ! A42 A(15,16,19) 131.7551 calculate D2E/DX2 analytically ! ! A43 A(15,16,23) 109.2188 calculate D2E/DX2 analytically ! ! A44 A(19,16,23) 111.5728 calculate D2E/DX2 analytically ! ! A45 A(20,17,21) 116.3554 calculate D2E/DX2 analytically ! ! A46 A(20,17,22) 108.0674 calculate D2E/DX2 analytically ! ! A47 A(20,17,23) 108.0665 calculate D2E/DX2 analytically ! ! A48 A(21,17,22) 108.7147 calculate D2E/DX2 analytically ! ! A49 A(21,17,23) 108.7127 calculate D2E/DX2 analytically ! ! A50 A(22,17,23) 106.4965 calculate D2E/DX2 analytically ! ! A51 A(5,18,13) 55.0957 calculate D2E/DX2 analytically ! ! A52 A(11,18,13) 63.5644 calculate D2E/DX2 analytically ! ! A53 A(11,18,15) 83.8984 calculate D2E/DX2 analytically ! ! A54 A(13,18,15) 101.8968 calculate D2E/DX2 analytically ! ! A55 A(15,22,17) 107.1296 calculate D2E/DX2 analytically ! ! A56 A(16,23,17) 107.1298 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 35.4331 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -169.0496 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,16) -65.0981 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) -155.5321 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) -0.0148 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,16) 103.9367 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0036 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,12) 169.1217 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,5) -169.1158 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,12) 0.0023 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -33.715 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) 86.829 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,14) -158.32 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) 169.6861 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) -69.7698 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,14) 45.0812 calculate D2E/DX2 analytically ! ! D17 D(16,2,3,4) 68.1139 calculate D2E/DX2 analytically ! ! D18 D(16,2,3,9) -171.3421 calculate D2E/DX2 analytically ! ! D19 D(16,2,3,14) -56.4911 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,15) 57.2563 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,19) -169.2695 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,23) -57.6707 calculate D2E/DX2 analytically ! ! D23 D(3,2,16,15) -63.9867 calculate D2E/DX2 analytically ! ! D24 D(3,2,16,19) 69.4875 calculate D2E/DX2 analytically ! ! D25 D(3,2,16,23) -178.9137 calculate D2E/DX2 analytically ! ! D26 D(8,2,16,15) 179.2747 calculate D2E/DX2 analytically ! ! D27 D(8,2,16,19) -47.2511 calculate D2E/DX2 analytically ! ! D28 D(8,2,16,23) 64.3477 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,5) -0.0067 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,10) 119.6413 calculate D2E/DX2 analytically ! ! D31 D(2,3,4,13) -124.9795 calculate D2E/DX2 analytically ! ! D32 D(9,3,4,5) -119.6513 calculate D2E/DX2 analytically ! ! D33 D(9,3,4,10) -0.0032 calculate D2E/DX2 analytically ! ! D34 D(9,3,4,13) 115.376 calculate D2E/DX2 analytically ! ! D35 D(14,3,4,5) 124.9674 calculate D2E/DX2 analytically ! ! D36 D(14,3,4,10) -115.3845 calculate D2E/DX2 analytically ! ! D37 D(14,3,4,13) -0.0053 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,6) 33.7265 calculate D2E/DX2 analytically ! ! D39 D(3,4,5,11) -169.6931 calculate D2E/DX2 analytically ! ! D40 D(3,4,5,15) -68.1154 calculate D2E/DX2 analytically ! ! D41 D(3,4,5,18) -93.3889 calculate D2E/DX2 analytically ! ! D42 D(10,4,5,6) -86.8198 calculate D2E/DX2 analytically ! ! D43 D(10,4,5,11) 69.7606 calculate D2E/DX2 analytically ! ! D44 D(10,4,5,15) 171.3383 calculate D2E/DX2 analytically ! ! D45 D(10,4,5,18) 146.0648 calculate D2E/DX2 analytically ! ! D46 D(13,4,5,6) 158.3312 calculate D2E/DX2 analytically ! ! D47 D(13,4,5,11) -45.0884 calculate D2E/DX2 analytically ! ! D48 D(13,4,5,15) 56.4893 calculate D2E/DX2 analytically ! ! D49 D(13,4,5,18) 31.2158 calculate D2E/DX2 analytically ! ! D50 D(3,4,13,18) 94.0998 calculate D2E/DX2 analytically ! ! D51 D(5,4,13,18) -31.8426 calculate D2E/DX2 analytically ! ! D52 D(10,4,13,18) -148.1177 calculate D2E/DX2 analytically ! ! D53 D(4,5,6,1) -35.4412 calculate D2E/DX2 analytically ! ! D54 D(4,5,6,12) 155.5251 calculate D2E/DX2 analytically ! ! D55 D(11,5,6,1) 169.0601 calculate D2E/DX2 analytically ! ! D56 D(11,5,6,12) 0.0264 calculate D2E/DX2 analytically ! ! D57 D(15,5,6,1) 65.1033 calculate D2E/DX2 analytically ! ! D58 D(15,5,6,12) -103.9305 calculate D2E/DX2 analytically ! ! D59 D(18,5,6,1) 70.9624 calculate D2E/DX2 analytically ! ! D60 D(18,5,6,12) -98.0713 calculate D2E/DX2 analytically ! ! D61 D(4,5,15,16) 63.9859 calculate D2E/DX2 analytically ! ! D62 D(4,5,15,22) 178.9142 calculate D2E/DX2 analytically ! ! D63 D(6,5,15,16) -57.256 calculate D2E/DX2 analytically ! ! D64 D(6,5,15,22) 57.6723 calculate D2E/DX2 analytically ! ! D65 D(11,5,15,16) -179.2736 calculate D2E/DX2 analytically ! ! D66 D(11,5,15,22) -64.3453 calculate D2E/DX2 analytically ! ! D67 D(4,5,18,13) -16.2488 calculate D2E/DX2 analytically ! ! D68 D(6,5,18,13) -139.8145 calculate D2E/DX2 analytically ! ! D69 D(4,13,18,5) 22.5869 calculate D2E/DX2 analytically ! ! D70 D(4,13,18,11) 51.7255 calculate D2E/DX2 analytically ! ! D71 D(4,13,18,15) -25.2098 calculate D2E/DX2 analytically ! ! D72 D(5,15,16,2) -0.0001 calculate D2E/DX2 analytically ! ! D73 D(5,15,16,19) -103.5705 calculate D2E/DX2 analytically ! ! D74 D(5,15,16,23) 110.0045 calculate D2E/DX2 analytically ! ! D75 D(18,15,16,2) 103.6118 calculate D2E/DX2 analytically ! ! D76 D(18,15,16,19) 0.0414 calculate D2E/DX2 analytically ! ! D77 D(18,15,16,23) -146.3835 calculate D2E/DX2 analytically ! ! D78 D(22,15,16,2) -110.0131 calculate D2E/DX2 analytically ! ! D79 D(22,15,16,19) 146.4166 calculate D2E/DX2 analytically ! ! D80 D(22,15,16,23) -0.0084 calculate D2E/DX2 analytically ! ! D81 D(16,15,18,11) -131.4863 calculate D2E/DX2 analytically ! ! D82 D(16,15,18,13) -70.1767 calculate D2E/DX2 analytically ! ! D83 D(22,15,18,11) 82.7265 calculate D2E/DX2 analytically ! ! D84 D(22,15,18,13) 144.036 calculate D2E/DX2 analytically ! ! D85 D(5,15,22,17) -108.3882 calculate D2E/DX2 analytically ! ! D86 D(16,15,22,17) 5.5434 calculate D2E/DX2 analytically ! ! D87 D(18,15,22,17) 159.1651 calculate D2E/DX2 analytically ! ! D88 D(2,16,23,17) 108.3925 calculate D2E/DX2 analytically ! ! D89 D(15,16,23,17) -5.5299 calculate D2E/DX2 analytically ! ! D90 D(19,16,23,17) -159.194 calculate D2E/DX2 analytically ! ! D91 D(20,17,22,15) -124.6617 calculate D2E/DX2 analytically ! ! D92 D(21,17,22,15) 108.2142 calculate D2E/DX2 analytically ! ! D93 D(23,17,22,15) -8.7606 calculate D2E/DX2 analytically ! ! D94 D(20,17,23,16) 124.6573 calculate D2E/DX2 analytically ! ! D95 D(21,17,23,16) -108.2205 calculate D2E/DX2 analytically ! ! D96 D(22,17,23,16) 8.7556 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.914823 1.472731 0.013806 2 6 0 -0.509384 0.876577 -1.172624 3 6 0 0.570429 1.519173 -2.010146 4 6 0 0.539056 3.060107 -1.946512 5 6 0 -0.564702 3.587073 -1.060798 6 6 0 -0.943498 2.879199 0.071869 7 1 0 -1.366783 0.884782 0.807207 8 1 0 -0.641790 -0.194563 -1.319339 9 1 0 1.550524 1.157526 -1.631197 10 1 0 1.504252 3.428826 -1.537352 11 1 0 -0.740696 4.660424 -1.118876 12 1 0 -1.417630 3.380925 0.910256 13 1 0 0.470648 3.486923 -2.964193 14 1 0 0.517616 1.175270 -3.059660 15 6 0 -2.161808 2.949719 -2.337742 16 6 0 -2.133461 1.551862 -2.395552 17 6 0 -3.930861 2.161724 -1.088208 18 1 0 -1.848198 3.700327 -3.037833 19 1 0 -1.790453 0.874724 -3.154265 20 1 0 -4.975696 2.154275 -1.422877 21 1 0 -3.766203 2.120258 -0.003560 22 8 0 -3.299025 3.361606 -1.610152 23 8 0 -3.251683 1.035576 -1.706224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388308 0.000000 3 C 2.510880 1.510089 0.000000 4 C 2.911422 2.542820 1.542567 0.000000 5 C 2.397457 2.713366 2.542832 1.510121 0.000000 6 C 1.407959 2.397440 2.911432 2.510888 1.388347 7 H 1.086018 2.157529 3.477459 3.993398 3.381590 8 H 2.152137 1.089219 2.209883 3.518611 3.791248 9 H 2.980492 2.128954 1.111295 2.177684 3.271427 10 H 3.476251 3.271350 2.177690 1.111291 2.129017 11 H 3.387429 3.791291 3.518646 2.209923 1.089233 12 H 2.167404 3.381577 3.993401 3.477452 2.157553 13 H 3.852918 3.314225 2.189110 1.105678 2.169076 14 H 3.403904 2.169067 1.105684 2.189102 3.314160 15 C 3.044051 2.895846 3.101436 2.731284 2.141858 16 C 2.701175 2.142239 2.731415 3.101417 2.895627 17 C 3.284149 3.655849 4.639446 4.639389 3.655598 18 H 3.891770 3.639366 3.415162 2.701822 2.359842 19 H 3.340810 2.359669 2.701497 3.414847 3.638943 20 H 4.361106 4.652212 5.613176 5.613128 4.651976 21 H 2.924031 3.676999 4.816022 4.815977 3.676807 22 O 3.448117 3.761502 4.304327 3.864570 2.798061 23 O 2.934369 2.798251 3.864554 4.304203 3.761194 6 7 8 9 10 6 C 0.000000 7 H 2.167393 0.000000 8 H 3.387404 2.492548 0.000000 9 H 3.476311 3.811940 2.594542 0.000000 10 H 2.980463 4.495771 4.216868 2.273708 0.000000 11 H 2.152153 4.284536 4.860130 4.216925 2.594561 12 H 1.086012 2.498787 4.284523 4.495823 3.811885 13 H 3.403940 4.936673 4.182870 2.892939 1.762835 14 H 3.852883 4.311381 2.499877 1.762873 2.892989 15 C 2.701015 3.845353 3.637872 4.182413 3.782878 16 C 3.044011 3.360127 2.536399 3.783053 4.182398 17 C 3.284036 3.434774 4.052591 5.599003 5.598904 18 H 3.341105 4.789925 4.424795 4.471663 3.682944 19 H 3.891426 3.984075 2.414488 3.682641 4.471345 20 H 4.361009 4.428221 4.930567 6.605184 6.605096 21 H 2.923927 2.817971 4.105073 5.643017 5.642921 22 O 2.934352 3.963816 4.448798 5.326964 4.804299 23 O 3.447939 3.145301 2.911093 4.804341 5.326826 11 12 13 14 15 11 H 0.000000 12 H 2.492535 0.000000 13 H 2.499931 4.311401 0.000000 14 H 4.182856 4.936631 2.314099 0.000000 15 C 2.536081 3.359945 2.758778 3.293805 0.000000 16 C 3.637698 3.845289 3.293812 2.758817 1.399339 17 C 4.052356 3.434623 4.964751 4.964742 2.304738 18 H 2.414693 3.984320 2.329809 3.460269 1.073261 19 H 4.424514 4.789610 3.460100 2.329477 2.260579 20 H 4.930357 4.428093 5.815003 5.814979 3.063931 21 H 4.104883 2.817824 5.346403 5.346387 2.951355 22 O 2.910898 3.145230 4.007439 4.631187 1.411489 23 O 4.448545 3.963632 4.631126 4.007358 2.291415 16 17 18 19 20 16 C 0.000000 17 C 2.304718 0.000000 18 H 2.260486 3.241268 0.000000 19 H 1.073227 3.241343 2.828590 0.000000 20 H 3.063869 1.097150 3.844424 3.844571 0.000000 21 H 2.951363 1.097859 3.922011 3.921974 1.865072 22 O 2.291411 1.453051 2.063469 3.293123 2.074595 23 O 1.411433 1.453078 3.293000 2.063465 2.074607 21 22 23 21 H 0.000000 22 O 2.083348 0.000000 23 O 2.083346 2.328494 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.600482 -0.704174 1.452421 2 6 0 0.990737 -1.356709 0.290828 3 6 0 2.081112 -0.771105 -0.574343 4 6 0 2.080982 0.771462 -0.574152 5 6 0 0.990377 1.356657 0.291060 6 6 0 0.600325 0.703785 1.452577 7 1 0 0.138818 -1.249720 2.270151 8 1 0 0.836378 -2.430075 0.188573 9 1 0 3.054695 -1.136637 -0.182554 10 1 0 3.054475 1.137071 -0.182221 11 1 0 0.835912 2.430055 0.189149 12 1 0 0.138583 1.249067 2.270430 13 1 0 2.018554 1.157358 -1.608420 14 1 0 2.018651 -1.156741 -1.608713 15 6 0 -0.622565 0.699803 -0.955743 16 6 0 -0.622561 -0.699536 -0.956000 17 6 0 -2.403899 -0.000141 0.328292 18 1 0 -0.295701 1.414476 -1.686696 19 1 0 -0.295247 -1.414114 -1.686794 20 1 0 -3.449537 -0.000184 -0.003944 21 1 0 -2.237297 -0.000289 1.413436 22 8 0 -1.749353 1.164215 -0.243724 23 8 0 -1.749173 -1.164279 -0.244030 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533413 1.0814204 0.9942853 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.134745853725 -1.330695987408 2.744677504735 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 1.872221317453 -2.563808086374 0.549585211412 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 3.932730938887 -1.457177678277 -1.085351151069 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 3.932485847639 1.457850981368 -1.084989826321 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 C5 Shell 5 SP 6 bf 17 - 20 1.871540824695 2.563710237808 0.550023171754 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 C6 Shell 6 SP 6 bf 21 - 24 1.134449283999 1.329960145220 2.744973484866 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 H7 Shell 7 S 6 bf 25 - 25 0.262328844054 -2.361627627160 4.289963673894 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 H8 Shell 8 S 6 bf 26 - 26 1.580525580416 -4.592176388717 0.356350486309 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 5.772536832985 -2.147932934943 -0.344977202011 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 H10 Shell 10 S 6 bf 28 - 28 5.772121072282 2.148753126456 -0.344348625584 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 1.579644537515 4.592138753359 0.357440372947 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 0.261883397065 2.360395217805 4.290491272502 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 31 - 31 3.814514010053 2.187090503445 -3.039473387084 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 3.814697994455 -2.185923597283 -3.040027048725 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C15 Shell 15 SP 6 bf 33 - 36 -1.176477863017 1.322436274170 -1.806092560422 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 C16 Shell 16 SP 6 bf 37 - 40 -1.176470015078 -1.321930741319 -1.806579034734 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 C17 Shell 17 SP 6 bf 41 - 44 -4.542711071497 -0.000266666668 0.620381978553 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 45 - 45 -0.558793519759 2.672972107362 -3.187393350275 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 H19 Shell 19 S 6 bf 46 - 46 -0.557935962984 -2.672288647328 -3.187578647066 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 H20 Shell 20 S 6 bf 47 - 47 -6.518679355233 -0.000348515195 -0.007453410646 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 H21 Shell 21 S 6 bf 48 - 48 -4.227877699458 -0.000546884106 2.671007009263 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 O22 Shell 22 SP 6 bf 49 - 52 -3.305798545067 2.200047343621 -0.460571420861 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 O23 Shell 23 SP 6 bf 53 - 56 -3.305458508962 -2.200169341723 -0.461150306161 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 There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.1406670388 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: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex2_endo\endo_TS_optTS_PM6_6.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) = -0.615375379977E-02 A.U. after 2 cycles NFock= 1 Conv=0.17D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.48D-01 Max=4.09D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.13D-02 Max=2.30D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=5.18D-03 Max=5.55D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=8.35D-04 Max=1.00D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=1.74D-04 Max=3.02D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=3.08D-05 Max=4.59D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=6.23D-06 Max=5.96D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 71 RMS=8.84D-07 Max=6.61D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 48 RMS=1.24D-07 Max=1.18D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 11 RMS=1.75D-08 Max=2.22D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=3.53D-09 Max=4.27D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 82.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16556 -1.08677 -1.05741 -0.96428 -0.95368 Alpha occ. eigenvalues -- -0.94492 -0.86781 -0.80106 -0.78772 -0.76550 Alpha occ. eigenvalues -- -0.65826 -0.63424 -0.62155 -0.60248 -0.58367 Alpha occ. eigenvalues -- -0.56780 -0.55264 -0.52880 -0.50294 -0.49928 Alpha occ. eigenvalues -- -0.49385 -0.48621 -0.46379 -0.46172 -0.44394 Alpha occ. eigenvalues -- -0.42939 -0.42391 -0.38879 -0.30845 -0.29896 Alpha virt. eigenvalues -- 0.01633 0.01787 0.06115 0.08347 0.08934 Alpha virt. eigenvalues -- 0.11346 0.14397 0.14881 0.16243 0.16811 Alpha virt. eigenvalues -- 0.17374 0.18489 0.18558 0.18863 0.19230 Alpha virt. eigenvalues -- 0.19977 0.20750 0.20836 0.21216 0.21798 Alpha virt. eigenvalues -- 0.21914 0.22708 0.23003 0.23603 0.23953 Alpha virt. eigenvalues -- 0.24107 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16556 -1.08677 -1.05741 -0.96428 -0.95368 1 1 C 1S 0.07833 0.31894 -0.02256 0.34723 -0.26107 2 1PX -0.00693 0.04181 0.00276 -0.00624 0.03273 3 1PY 0.01519 0.05629 0.01636 0.08238 -0.06037 4 1PZ -0.03269 -0.10651 0.01277 0.00626 -0.00115 5 2 C 1S 0.07846 0.34278 -0.04739 0.07202 -0.02297 6 1PX -0.01941 0.03423 0.01567 -0.03916 0.12765 7 1PY 0.02805 0.10656 0.00219 0.03777 -0.01317 8 1PZ -0.00057 0.01498 0.00397 0.14886 -0.11346 9 3 C 1S 0.05196 0.35854 -0.01638 -0.16214 0.36147 10 1PX -0.01963 -0.06176 0.00806 -0.01088 0.05264 11 1PY 0.00818 0.05600 0.01025 -0.02747 0.06885 12 1PZ 0.00953 0.05337 -0.00312 0.05526 -0.03079 13 4 C 1S 0.05195 0.35853 0.01634 -0.16222 0.36136 14 1PX -0.01963 -0.06175 -0.00806 -0.01086 0.05268 15 1PY -0.00819 -0.05603 0.01025 0.02740 -0.06890 16 1PZ 0.00953 0.05335 0.00312 0.05525 -0.03083 17 5 C 1S 0.07847 0.34277 0.04738 0.07182 -0.02317 18 1PX -0.01942 0.03426 -0.01569 -0.03914 0.12764 19 1PY -0.02806 -0.10655 0.00220 -0.03781 0.01322 20 1PZ -0.00058 0.01496 -0.00396 0.14883 -0.11344 21 6 C 1S 0.07833 0.31892 0.02255 0.34712 -0.26115 22 1PX -0.00693 0.04182 -0.00277 -0.00624 0.03270 23 1PY -0.01518 -0.05626 0.01637 -0.08246 0.06032 24 1PZ -0.03269 -0.10652 -0.01276 0.00628 -0.00109 25 7 H 1S 0.02534 0.09113 -0.01099 0.14476 -0.11118 26 8 H 1S 0.02763 0.10993 -0.02649 0.00904 -0.00927 27 9 H 1S 0.01688 0.13861 -0.00629 -0.06357 0.16939 28 10 H 1S 0.01688 0.13861 0.00627 -0.06361 0.16934 29 11 H 1S 0.02763 0.10992 0.02649 0.00895 -0.00936 30 12 H 1S 0.02534 0.09112 0.01099 0.14471 -0.11121 31 13 H 1S 0.02105 0.13599 0.00916 -0.09980 0.16259 32 14 H 1S 0.02105 0.13600 -0.00917 -0.09977 0.16264 33 15 C 1S 0.29771 0.08226 0.15947 -0.34022 -0.26030 34 1PX -0.13707 0.09792 -0.12180 -0.00283 0.00099 35 1PY -0.07178 -0.01741 0.11263 0.07175 0.05840 36 1PZ 0.09571 -0.00356 0.07639 0.05885 0.00781 37 16 C 1S 0.29775 0.08223 -0.15944 -0.34021 -0.26026 38 1PX -0.13710 0.09793 0.12177 -0.00284 0.00099 39 1PY 0.07172 0.01743 0.11271 -0.07179 -0.05842 40 1PZ 0.09577 -0.00357 -0.07637 0.05881 0.00779 41 17 C 1S 0.32743 -0.12251 0.00008 0.32593 0.30484 42 1PX 0.15186 -0.02440 0.00000 -0.02603 -0.03260 43 1PY 0.00001 0.00000 0.24858 -0.00001 0.00001 44 1PZ -0.11812 0.03799 0.00002 0.03215 0.00048 45 18 H 1S 0.07465 0.05558 0.06660 -0.15768 -0.09789 46 19 H 1S 0.07466 0.05559 -0.06660 -0.15765 -0.09786 47 20 H 1S 0.09841 -0.04771 0.00003 0.15057 0.14905 48 21 H 1S 0.10656 -0.03308 0.00003 0.16316 0.12529 49 22 O 1S 0.46974 -0.14650 0.62347 0.04737 0.07254 50 1PX 0.06625 0.03275 0.06257 -0.16031 -0.15756 51 1PY -0.21020 0.05234 -0.08802 -0.04666 -0.05143 52 1PZ -0.02414 -0.00929 -0.02663 0.13815 0.10535 53 23 O 1S 0.46985 -0.14657 -0.62339 0.04740 0.07253 54 1PX 0.06624 0.03275 -0.06258 -0.16031 -0.15755 55 1PY 0.21024 -0.05235 -0.08797 0.04660 0.05137 56 1PZ -0.02412 -0.00930 0.02665 0.13817 0.10536 6 7 8 9 10 O O O O O Eigenvalues -- -0.94492 -0.86781 -0.80106 -0.78772 -0.76550 1 1 C 1S -0.22647 -0.04020 -0.13046 0.27367 -0.19908 2 1PX -0.03162 -0.01985 -0.01666 -0.02371 0.07301 3 1PY 0.16126 -0.00341 0.08820 -0.18278 -0.22224 4 1PZ 0.09488 -0.00558 0.01032 -0.01481 -0.21608 5 2 C 1S -0.45038 -0.01731 -0.08678 0.05577 0.36694 6 1PX -0.02343 -0.03107 -0.02983 -0.18349 -0.01681 7 1PY 0.01794 0.00424 -0.00679 0.00334 -0.13521 8 1PZ -0.01945 -0.02971 -0.10394 0.23224 -0.02723 9 3 C 1S -0.24934 -0.05797 -0.00992 -0.35332 -0.14475 10 1PX 0.06395 -0.03201 -0.00618 -0.02914 -0.16662 11 1PY 0.14717 -0.00951 0.00651 0.19066 -0.15115 12 1PZ -0.05246 -0.01772 -0.03332 0.03597 0.11404 13 4 C 1S 0.24943 -0.05800 0.00993 0.35337 -0.14466 14 1PX -0.06397 -0.03201 0.00619 0.02916 -0.16664 15 1PY 0.14712 0.00949 0.00648 0.19063 0.15113 16 1PZ 0.05249 -0.01772 0.03330 -0.03596 0.11407 17 5 C 1S 0.45041 -0.01735 0.08669 -0.05587 0.36695 18 1PX 0.02347 -0.03108 0.02985 0.18349 -0.01677 19 1PY 0.01793 -0.00425 -0.00685 0.00339 0.13521 20 1PZ 0.01947 -0.02973 0.10395 -0.23222 -0.02723 21 6 C 1S 0.22651 -0.04023 0.13052 -0.27364 -0.19913 22 1PX 0.03159 -0.01985 0.01662 0.02374 0.07297 23 1PY 0.16127 0.00338 0.08815 -0.18282 0.22227 24 1PZ -0.09484 -0.00557 -0.01026 0.01482 -0.21603 25 7 H 1S -0.10204 -0.01394 -0.07694 0.17635 -0.13885 26 8 H 1S -0.21565 -0.00746 -0.02309 0.02649 0.25165 27 9 H 1S -0.11723 -0.04284 -0.01536 -0.19979 -0.09840 28 10 H 1S 0.11727 -0.04286 0.01536 0.19983 -0.09835 29 11 H 1S 0.21565 -0.00748 0.02303 -0.02656 0.25165 30 12 H 1S 0.10205 -0.01396 0.07697 -0.17632 -0.13889 31 13 H 1S 0.11795 -0.01046 -0.01813 0.21522 -0.09224 32 14 H 1S -0.11792 -0.01044 0.01815 -0.21518 -0.09228 33 15 C 1S 0.08311 0.24791 -0.34475 -0.06164 -0.04214 34 1PX 0.05075 0.12911 0.02474 0.01350 0.06122 35 1PY 0.05954 -0.21361 -0.23461 -0.04148 0.08073 36 1PZ 0.00336 -0.09963 0.04238 -0.01750 0.03665 37 16 C 1S -0.08331 0.24790 0.34477 0.06167 -0.04208 38 1PX -0.05072 0.12911 -0.02465 -0.01350 0.06119 39 1PY 0.05950 0.21366 -0.23463 -0.04147 -0.08078 40 1PZ -0.00329 -0.09956 -0.04244 0.01745 0.03660 41 17 C 1S 0.00014 0.44580 0.00004 0.00000 0.03930 42 1PX -0.00001 -0.09702 -0.00004 -0.00001 -0.02292 43 1PY -0.06679 -0.00006 0.28200 0.06820 0.00004 44 1PZ 0.00001 0.08249 0.00005 0.00000 0.01775 45 18 H 1S 0.07475 0.10068 -0.25990 -0.02604 0.01397 46 19 H 1S -0.07487 0.10066 0.25993 0.02605 0.01405 47 20 H 1S 0.00007 0.23734 0.00002 0.00001 0.02863 48 21 H 1S 0.00007 0.23522 0.00002 -0.00001 0.01921 49 22 O 1S -0.09226 -0.37008 0.11792 0.03476 0.03687 50 1PX 0.05362 -0.09852 -0.30255 -0.08122 -0.01440 51 1PY 0.02195 -0.16919 -0.06448 -0.01492 0.03685 52 1PZ -0.02384 0.07997 0.23240 0.04217 0.03678 53 23 O 1S 0.09226 -0.37001 -0.11798 -0.03477 0.03685 54 1PX -0.05375 -0.09856 0.30255 0.08121 -0.01431 55 1PY 0.02198 0.16917 -0.06438 -0.01488 -0.03689 56 1PZ 0.02396 0.08004 -0.23242 -0.04220 0.03670 11 12 13 14 15 O O O O O Eigenvalues -- -0.65826 -0.63424 -0.62155 -0.60248 -0.58367 1 1 C 1S -0.05638 -0.00348 -0.03813 0.21860 -0.01551 2 1PX 0.08934 -0.15545 0.01917 -0.04434 0.08023 3 1PY 0.03118 -0.11688 0.17268 -0.12284 -0.05493 4 1PZ -0.16899 0.13716 -0.17099 0.14092 -0.04036 5 2 C 1S 0.01958 0.00392 -0.05533 -0.21929 -0.01723 6 1PX 0.04716 -0.08960 -0.03975 0.04692 0.05524 7 1PY 0.14471 -0.18810 0.24655 0.16943 0.00422 8 1PZ 0.05185 -0.04195 -0.07106 0.13972 0.12712 9 3 C 1S 0.00589 0.01753 -0.00518 0.17285 0.00362 10 1PX -0.00581 0.06967 -0.17205 0.17834 0.25755 11 1PY 0.06729 -0.07304 0.13836 -0.06649 0.01837 12 1PZ 0.14638 -0.15192 -0.00252 -0.06946 0.26329 13 4 C 1S 0.00590 0.01754 -0.00522 -0.17284 0.00362 14 1PX -0.00580 0.06967 -0.17207 -0.17833 0.25757 15 1PY -0.06733 0.07308 -0.13840 -0.06655 -0.01839 16 1PZ 0.14634 -0.15190 -0.00253 0.06939 0.26322 17 5 C 1S 0.01956 0.00392 -0.05526 0.21930 -0.01729 18 1PX 0.04718 -0.08965 -0.03972 -0.04696 0.05518 19 1PY -0.14473 0.18807 -0.24649 0.16949 -0.00419 20 1PZ 0.05182 -0.04192 -0.07118 -0.13968 0.12711 21 6 C 1S -0.05638 -0.00351 -0.03822 -0.21860 -0.01549 22 1PX 0.08933 -0.15547 0.01922 0.04434 0.08018 23 1PY -0.03112 0.11680 -0.17268 -0.12278 0.05498 24 1PZ -0.16899 0.13717 -0.17107 -0.14091 -0.04030 25 7 H 1S -0.14207 0.14873 -0.16083 0.23337 -0.03044 26 8 H 1S -0.09549 0.13330 -0.17541 -0.23894 -0.02350 27 9 H 1S 0.01654 0.03093 -0.13467 0.18359 0.21553 28 10 H 1S 0.01655 0.03093 -0.13470 -0.18359 0.21553 29 11 H 1S -0.09550 0.13329 -0.17536 0.23896 -0.02347 30 12 H 1S -0.14206 0.14870 -0.16091 -0.23333 -0.03038 31 13 H 1S -0.11121 0.11457 -0.02556 -0.13292 -0.18415 32 14 H 1S -0.11123 0.11457 -0.02551 0.13294 -0.18421 33 15 C 1S -0.06105 -0.01201 0.03059 0.04213 0.04329 34 1PX -0.09780 0.01023 0.16204 0.12390 -0.17884 35 1PY -0.25563 0.00602 0.10674 0.03081 0.14733 36 1PZ 0.21784 0.18948 0.04911 -0.05832 0.02753 37 16 C 1S -0.06103 -0.01201 0.03057 -0.04214 0.04324 38 1PX -0.09788 0.01025 0.16211 -0.12391 -0.17888 39 1PY 0.25556 -0.00608 -0.10676 0.03077 -0.14731 40 1PZ 0.21791 0.18944 0.04904 0.05838 0.02760 41 17 C 1S -0.09629 0.00951 0.03688 0.00000 0.12409 42 1PX 0.26682 0.28866 0.05813 -0.00004 -0.19083 43 1PY 0.00006 -0.00003 -0.00007 0.16696 0.00000 44 1PZ -0.09166 0.34002 0.35281 -0.00002 0.27742 45 18 H 1S -0.25943 -0.07176 0.07370 0.09667 0.02693 46 19 H 1S -0.25944 -0.07169 0.07378 -0.09672 0.02678 47 20 H 1S -0.19935 -0.24030 -0.08235 0.00003 0.13924 48 21 H 1S -0.09464 0.25505 0.25140 -0.00003 0.23560 49 22 O 1S -0.14880 -0.06999 0.10819 -0.02490 -0.07302 50 1PX 0.08787 0.24899 0.10160 -0.14139 0.24215 51 1PY -0.26455 -0.04485 0.20140 -0.04050 0.08579 52 1PZ 0.05537 0.19872 0.18914 0.12615 -0.14513 53 23 O 1S -0.14881 -0.06999 0.10819 0.02486 -0.07302 54 1PX 0.08789 0.24897 0.10158 0.14139 0.24225 55 1PY 0.26456 0.04484 -0.20145 -0.04041 -0.08574 56 1PZ 0.05539 0.19873 0.18915 -0.12621 -0.14525 16 17 18 19 20 O O O O O Eigenvalues -- -0.56780 -0.55264 -0.52880 -0.50294 -0.49928 1 1 C 1S -0.09953 -0.00552 0.00213 0.02650 0.04421 2 1PX 0.06424 0.04407 -0.01799 0.14601 0.11367 3 1PY 0.05495 -0.05103 -0.29064 0.02196 0.18232 4 1PZ -0.09874 0.07289 -0.24688 -0.25095 -0.18398 5 2 C 1S 0.12089 -0.01414 -0.01830 0.07813 -0.01485 6 1PX 0.05741 0.08517 -0.27317 0.11081 -0.04617 7 1PY -0.06454 -0.03479 0.03089 0.41156 -0.01579 8 1PZ 0.00102 0.04450 0.29782 0.09907 0.10329 9 3 C 1S -0.03412 -0.01707 -0.01053 0.03487 -0.05852 10 1PX -0.03138 0.17939 0.21812 -0.07742 0.14386 11 1PY 0.00615 -0.04689 0.24551 0.01384 -0.19066 12 1PZ 0.10697 0.24146 -0.20744 0.22338 -0.14804 13 4 C 1S 0.03412 -0.01709 -0.01053 -0.03494 -0.05848 14 1PX 0.03117 0.17934 0.21817 0.07754 0.14376 15 1PY 0.00620 0.04686 -0.24542 0.01405 0.19070 16 1PZ -0.10710 0.24147 -0.20748 -0.22364 -0.14759 17 5 C 1S -0.12088 -0.01412 -0.01831 -0.07814 -0.01473 18 1PX -0.05742 0.08515 -0.27318 -0.11093 -0.04597 19 1PY -0.06458 0.03483 -0.03104 0.41156 0.01519 20 1PZ -0.00118 0.04449 0.29779 -0.09879 0.10346 21 6 C 1S 0.09954 -0.00554 0.00216 -0.02644 0.04425 22 1PX -0.06430 0.04406 -0.01808 -0.14581 0.11393 23 1PY 0.05482 0.05101 0.29071 0.02175 -0.18229 24 1PZ 0.09878 0.07290 -0.24679 0.25075 -0.18439 25 7 H 1S -0.14104 0.04154 -0.02454 -0.18062 -0.18475 26 8 H 1S 0.09693 0.00473 -0.02649 -0.28401 0.00581 27 9 H 1S -0.01173 0.17566 0.02270 0.02204 0.06999 28 10 H 1S 0.01158 0.17563 0.02268 -0.02205 0.07005 29 11 H 1S -0.09693 0.00478 -0.02652 0.28400 0.00542 30 12 H 1S 0.14104 0.04153 -0.02449 0.18042 -0.18502 31 13 H 1S 0.09832 -0.15925 0.06641 0.13842 0.12658 32 14 H 1S -0.09822 -0.15925 0.06641 -0.13822 0.12683 33 15 C 1S 0.18093 0.06140 0.02394 -0.06250 -0.04899 34 1PX 0.19497 0.18872 0.07550 -0.00131 -0.04475 35 1PY 0.11151 -0.14498 -0.07097 -0.01367 0.28142 36 1PZ -0.22528 -0.20796 0.01169 0.01375 -0.16314 37 16 C 1S -0.18094 0.06140 0.02390 0.06242 -0.04911 38 1PX -0.19494 0.18873 0.07547 0.00125 -0.04468 39 1PY 0.11148 0.14505 0.07098 -0.01418 -0.28135 40 1PZ 0.22528 -0.20787 0.01171 -0.01406 -0.16316 41 17 C 1S -0.00001 -0.09145 -0.02494 0.00004 0.05314 42 1PX 0.00000 0.28166 -0.06763 0.00030 0.29759 43 1PY 0.32447 0.00005 0.00004 -0.07697 0.00012 44 1PZ 0.00009 0.06248 -0.04602 -0.00007 -0.05260 45 18 H 1S 0.30393 0.09526 -0.01365 -0.03339 0.18977 46 19 H 1S -0.30394 0.09522 -0.01367 0.03373 0.18968 47 20 H 1S -0.00003 -0.25983 0.04672 -0.00018 -0.18400 48 21 H 1S 0.00002 0.02240 -0.05661 0.00001 0.01624 49 22 O 1S -0.07566 0.13709 0.04705 0.04408 -0.09158 50 1PX -0.26903 -0.22103 -0.06211 0.01507 -0.01142 51 1PY -0.11729 0.07373 0.07417 0.12628 -0.21961 52 1PZ 0.16616 0.25087 0.05355 0.01560 -0.01365 53 23 O 1S 0.07570 0.13713 0.04710 -0.04425 -0.09146 54 1PX 0.26901 -0.22093 -0.06207 -0.01513 -0.01144 55 1PY -0.11728 -0.07389 -0.07428 0.12671 0.21928 56 1PZ -0.16612 0.25088 0.05350 -0.01558 -0.01358 21 22 23 24 25 O O O O O Eigenvalues -- -0.49385 -0.48621 -0.46379 -0.46172 -0.44394 1 1 C 1S 0.02568 -0.01412 -0.02696 0.02861 0.03400 2 1PX 0.02536 -0.04240 0.04220 0.23675 -0.01098 3 1PY 0.24703 0.00551 -0.00386 -0.15536 -0.01108 4 1PZ -0.10700 0.01555 0.07925 0.02161 0.03183 5 2 C 1S -0.00732 -0.01258 -0.01458 0.01415 0.04036 6 1PX -0.03177 -0.06074 0.11672 0.18161 0.03821 7 1PY -0.05224 -0.05026 -0.18554 0.04233 0.08172 8 1PZ -0.01991 -0.02891 0.07743 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0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.870733 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.870736 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.993866 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.993855 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.786560 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.825345 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.825328 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.871898 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.873675 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.425904 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.425855 Mulliken charges: 1 1 C -0.174410 2 C -0.096725 3 C -0.264534 4 C -0.264570 5 C -0.096565 6 C -0.174540 7 H 0.143307 8 H 0.132065 9 H 0.142175 10 H 0.142177 11 H 0.132058 12 H 0.143316 13 H 0.129267 14 H 0.129264 15 C 0.006134 16 C 0.006145 17 C 0.213440 18 H 0.174655 19 H 0.174672 20 H 0.128102 21 H 0.126325 22 O -0.425904 23 O -0.425855 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.031103 2 C 0.035340 3 C 0.006906 4 C 0.006874 5 C 0.035493 6 C -0.031224 15 C 0.180789 16 C 0.180817 17 C 0.467867 22 O -0.425904 23 O -0.425855 APT charges: 1 1 C -0.220380 2 C -0.033955 3 C -0.275264 4 C -0.275297 5 C -0.033708 6 C -0.220733 7 H 0.156498 8 H 0.123974 9 H 0.137787 10 H 0.137787 11 H 0.123998 12 H 0.156526 13 H 0.120279 14 H 0.120276 15 C 0.147487 16 C 0.147764 17 C 0.387562 18 H 0.159973 19 H 0.159922 20 H 0.104267 21 H 0.060206 22 O -0.592403 23 O -0.592512 Sum of APT charges = 0.00005 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.063881 2 C 0.090019 3 C -0.017201 4 C -0.017230 5 C 0.090290 6 C -0.064207 15 C 0.307460 16 C 0.307686 17 C 0.552035 22 O -0.592403 23 O -0.592512 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1535 Y= 0.0000 Z= -0.8202 Tot= 1.4154 N-N= 3.821406670388D+02 E-N=-6.880739988630D+02 KE=-3.752889457705D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.165560 -1.023685 2 O -1.086770 -1.118411 3 O -1.057411 -0.868338 4 O -0.964277 -0.969576 5 O -0.953676 -0.967514 6 O -0.944923 -0.984037 7 O -0.867809 -0.803182 8 O -0.801060 -0.735983 9 O -0.787716 -0.817662 10 O -0.765502 -0.794923 11 O -0.658261 -0.633338 12 O -0.634244 -0.606787 13 O -0.621550 -0.602741 14 O -0.602478 -0.640977 15 O -0.583670 -0.555604 16 O -0.567797 -0.543443 17 O -0.552636 -0.507328 18 O -0.528804 -0.499506 19 O -0.502938 -0.527598 20 O -0.499280 -0.493964 21 O -0.493852 -0.487844 22 O -0.486214 -0.342753 23 O -0.463791 -0.415826 24 O -0.461717 -0.470796 25 O -0.443936 -0.403921 26 O -0.429388 -0.448083 27 O -0.423915 -0.445382 28 O -0.388795 -0.382058 29 O -0.308450 -0.370858 30 O -0.298957 -0.302331 31 V 0.016331 -0.300418 32 V 0.017869 -0.285197 33 V 0.061146 -0.190744 34 V 0.083466 -0.151131 35 V 0.089342 -0.257395 36 V 0.113460 -0.133736 37 V 0.143966 -0.214546 38 V 0.148814 -0.227470 39 V 0.162433 -0.159731 40 V 0.168111 -0.154210 41 V 0.173744 -0.219009 42 V 0.184890 -0.270750 43 V 0.185579 -0.196648 44 V 0.188632 -0.267241 45 V 0.192296 -0.245692 46 V 0.199765 -0.226001 47 V 0.207496 -0.259820 48 V 0.208363 -0.240241 49 V 0.212164 -0.257046 50 V 0.217984 -0.270275 51 V 0.219141 -0.261650 52 V 0.227083 -0.263246 53 V 0.230033 -0.261827 54 V 0.236027 -0.243497 55 V 0.239531 -0.246721 56 V 0.241071 -0.215530 Total kinetic energy from orbitals=-3.752889457705D+01 Exact polarizability: 83.332 0.000 86.560 2.901 0.004 76.888 Approx polarizability: 57.130 -0.001 83.073 0.865 0.006 68.597 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -936.0517 -1.8775 -1.1127 -0.0137 0.0967 0.8690 Low frequencies --- 2.3573 77.0934 127.1505 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 14.3973755 6.6552916 9.7210789 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -936.0517 77.0934 127.1505 Red. masses -- 6.6538 3.9375 4.6152 Frc consts -- 3.4350 0.0138 0.0440 IR Inten -- 0.6502 0.0854 0.2474 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.11 -0.06 0.09 -0.12 -0.01 0.05 -0.04 0.05 2 6 0.23 -0.07 0.24 0.16 -0.06 -0.01 0.20 -0.10 0.16 3 6 -0.01 0.00 0.00 0.03 0.08 -0.08 0.13 -0.06 0.12 4 6 -0.01 0.00 0.00 -0.03 0.08 0.08 -0.13 -0.06 -0.12 5 6 0.23 0.07 0.24 -0.16 -0.06 0.01 -0.20 -0.10 -0.16 6 6 0.03 0.11 -0.06 -0.09 -0.12 0.01 -0.05 -0.04 -0.05 7 1 -0.20 0.05 -0.08 0.16 -0.19 -0.01 0.05 -0.01 0.08 8 1 0.03 -0.02 0.00 0.26 -0.07 -0.04 0.18 -0.09 0.14 9 1 0.03 0.02 -0.06 0.09 0.07 -0.24 0.17 0.16 0.20 10 1 0.03 -0.02 -0.06 -0.09 0.07 0.24 -0.17 0.16 -0.20 11 1 0.03 0.02 0.00 -0.26 -0.07 0.04 -0.18 -0.09 -0.14 12 1 -0.20 -0.05 -0.08 -0.16 -0.19 0.01 -0.05 -0.01 -0.08 13 1 -0.07 0.01 0.01 0.09 0.18 0.11 -0.22 -0.23 -0.17 14 1 -0.07 -0.01 0.01 -0.09 0.18 -0.11 0.22 -0.23 0.17 15 6 -0.24 -0.13 -0.22 0.05 -0.07 -0.05 0.04 0.12 0.08 16 6 -0.24 0.13 -0.22 -0.05 -0.07 0.05 -0.04 0.12 -0.08 17 6 -0.02 0.00 0.01 0.00 0.17 0.00 0.00 0.02 0.00 18 1 0.28 0.13 0.30 0.08 -0.18 -0.15 -0.16 0.12 -0.03 19 1 0.28 -0.13 0.30 -0.08 -0.18 0.15 0.16 0.12 0.03 20 1 -0.02 0.00 0.01 0.00 0.15 0.00 0.00 0.04 0.00 21 1 0.00 0.00 0.01 0.00 0.30 0.00 0.00 -0.11 0.00 22 8 0.00 0.01 0.01 0.03 0.06 -0.16 -0.01 0.06 0.11 23 8 0.00 -0.01 0.01 -0.03 0.06 0.16 0.01 0.06 -0.11 4 5 6 A A A Frequencies -- 158.6660 182.4187 203.9887 Red. masses -- 2.9500 2.2850 3.5180 Frc consts -- 0.0438 0.0448 0.0863 IR Inten -- 3.2181 0.0946 7.8012 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.00 0.06 0.05 0.07 0.04 0.13 0.00 0.12 2 6 0.05 0.00 0.03 0.05 0.01 0.08 -0.01 0.00 0.07 3 6 -0.01 0.00 -0.05 -0.09 -0.01 -0.10 -0.08 0.00 -0.02 4 6 -0.01 0.00 -0.05 0.09 -0.01 0.10 -0.08 0.00 -0.02 5 6 0.05 0.00 0.03 -0.05 0.01 -0.08 -0.01 0.00 0.07 6 6 0.14 0.00 0.06 -0.05 0.07 -0.04 0.13 0.00 0.12 7 1 0.20 0.00 0.10 0.12 0.09 0.09 0.25 0.00 0.19 8 1 0.05 0.00 0.05 0.07 0.00 0.15 -0.04 0.01 0.09 9 1 0.02 0.00 -0.13 -0.03 -0.17 -0.40 -0.05 0.00 -0.10 10 1 0.02 0.00 -0.13 0.03 -0.17 0.40 -0.05 0.00 -0.10 11 1 0.05 0.00 0.05 -0.07 0.00 -0.15 -0.04 -0.01 0.09 12 1 0.20 0.00 0.10 -0.12 0.09 -0.09 0.25 0.00 0.19 13 1 -0.09 0.00 -0.05 0.39 0.13 0.14 -0.17 0.00 -0.02 14 1 -0.09 0.00 -0.05 -0.39 0.13 -0.14 -0.17 0.00 -0.02 15 6 0.01 0.00 0.09 0.04 -0.02 0.03 0.02 0.00 0.00 16 6 0.01 0.00 0.09 -0.04 -0.02 -0.03 0.02 0.00 0.00 17 6 -0.22 0.00 -0.21 0.00 -0.03 0.00 0.11 0.00 0.08 18 1 0.04 0.00 0.10 -0.02 -0.04 -0.01 0.08 0.00 0.02 19 1 0.04 0.00 0.10 0.02 -0.04 0.01 0.08 0.00 0.02 20 1 -0.12 0.00 -0.54 0.00 0.06 0.00 -0.01 0.00 0.47 21 1 -0.56 0.00 -0.16 0.00 -0.13 0.00 0.52 0.00 0.02 22 8 -0.05 0.01 0.00 0.07 -0.02 0.10 -0.10 -0.01 -0.19 23 8 -0.05 -0.01 0.00 -0.07 -0.02 -0.10 -0.10 0.01 -0.19 7 8 9 A A A Frequencies -- 224.7388 256.3674 359.3372 Red. masses -- 4.5012 4.4626 2.9002 Frc consts -- 0.1339 0.1728 0.2206 IR Inten -- 0.0085 6.4357 2.7779 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.02 0.04 0.00 -0.09 0.15 0.00 0.05 2 6 -0.01 0.04 -0.04 0.08 0.01 -0.08 -0.11 0.02 -0.06 3 6 0.06 0.11 0.08 0.22 0.00 0.08 0.01 0.00 0.10 4 6 -0.06 0.11 -0.08 0.22 0.00 0.08 0.01 0.00 0.10 5 6 0.01 0.04 0.04 0.08 -0.01 -0.08 -0.11 -0.02 -0.06 6 6 0.02 0.00 0.02 0.04 0.00 -0.09 0.15 0.00 0.05 7 1 -0.05 -0.01 -0.05 -0.01 0.00 -0.12 0.32 0.00 0.15 8 1 0.06 0.04 -0.06 0.08 0.01 -0.12 -0.27 0.05 -0.14 9 1 0.03 0.24 0.29 0.15 0.00 0.26 -0.06 0.01 0.30 10 1 -0.03 0.24 -0.29 0.15 0.00 0.26 -0.06 -0.01 0.30 11 1 -0.06 0.04 0.06 0.08 -0.01 -0.12 -0.27 -0.05 -0.14 12 1 0.05 -0.01 0.05 -0.01 0.00 -0.12 0.32 0.00 0.15 13 1 -0.28 0.01 -0.10 0.39 0.00 0.08 0.21 0.01 0.09 14 1 0.28 0.01 0.10 0.39 0.00 0.08 0.21 -0.01 0.09 15 6 0.07 -0.17 -0.01 -0.08 0.00 0.09 -0.10 -0.01 -0.15 16 6 -0.07 -0.17 0.01 -0.08 0.00 0.09 -0.10 0.01 -0.15 17 6 0.00 0.06 0.00 -0.09 0.00 0.09 -0.01 0.00 -0.02 18 1 0.13 -0.24 -0.05 -0.06 -0.01 0.09 -0.12 0.01 -0.14 19 1 -0.13 -0.24 0.05 -0.06 0.01 0.09 -0.12 -0.01 -0.14 20 1 0.00 0.30 0.00 -0.16 0.00 0.29 0.02 0.00 -0.10 21 1 0.00 -0.07 0.00 0.11 0.00 0.06 -0.08 0.00 -0.01 22 8 0.24 -0.02 0.12 -0.20 -0.01 -0.06 0.03 0.01 0.04 23 8 -0.24 -0.02 -0.12 -0.19 0.01 -0.06 0.03 -0.01 0.04 10 11 12 A A A Frequencies -- 456.2293 527.1849 534.9736 Red. masses -- 2.5011 5.0094 4.4480 Frc consts -- 0.3067 0.8203 0.7500 IR Inten -- 0.5438 1.2109 1.6724 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 -0.02 0.08 -0.02 -0.14 0.17 0.13 0.11 -0.06 2 6 -0.07 0.02 -0.05 -0.11 -0.03 0.10 0.00 0.05 -0.08 3 6 0.00 -0.03 0.01 -0.16 0.18 0.12 0.06 -0.09 -0.04 4 6 0.00 -0.03 -0.01 0.16 0.18 -0.12 -0.06 -0.09 0.04 5 6 0.07 0.02 0.05 0.11 -0.03 -0.10 0.00 0.05 0.08 6 6 -0.19 -0.02 -0.08 0.02 -0.14 -0.17 -0.13 0.11 0.06 7 1 0.56 -0.08 0.25 0.12 -0.04 0.30 0.28 0.02 -0.01 8 1 -0.07 0.01 -0.02 -0.06 -0.01 -0.08 -0.17 0.07 -0.05 9 1 -0.05 -0.02 0.14 -0.19 0.14 0.17 0.02 -0.06 0.09 10 1 0.05 -0.02 -0.14 0.19 0.14 -0.17 -0.02 -0.06 -0.09 11 1 0.07 0.01 0.02 0.06 -0.01 0.08 0.17 0.07 0.05 12 1 -0.56 -0.08 -0.25 -0.12 -0.04 -0.30 -0.28 0.02 0.01 13 1 -0.12 -0.05 -0.01 0.19 0.13 -0.14 -0.20 -0.11 0.03 14 1 0.12 -0.05 0.01 -0.19 0.13 0.14 0.20 -0.11 -0.03 15 6 -0.09 0.01 -0.08 0.12 0.01 0.13 0.21 -0.01 0.23 16 6 0.09 0.01 0.08 -0.12 0.01 -0.13 -0.21 -0.01 -0.23 17 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 18 1 -0.02 0.03 -0.01 0.14 0.05 0.16 0.28 0.05 0.29 19 1 0.02 0.03 0.01 -0.14 0.05 -0.16 -0.28 0.05 -0.29 20 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.04 0.00 21 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 22 8 0.02 0.02 0.03 -0.02 -0.03 -0.05 -0.01 -0.05 -0.08 23 8 -0.02 0.02 -0.03 0.02 -0.03 0.05 0.01 -0.05 0.08 13 14 15 A A A Frequencies -- 569.9006 695.6789 769.0673 Red. masses -- 5.8593 6.8214 1.2592 Frc consts -- 1.1212 1.9451 0.4388 IR Inten -- 3.3537 0.4101 16.2781 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.03 0.20 0.00 0.00 0.00 0.00 0.01 -0.01 2 6 0.04 0.34 0.02 0.00 0.02 -0.01 0.00 -0.04 0.00 3 6 0.15 0.04 -0.12 0.01 0.00 -0.01 0.05 0.00 0.08 4 6 0.15 -0.04 -0.12 0.01 0.00 -0.01 0.05 0.00 0.08 5 6 0.04 -0.34 0.02 0.00 -0.02 -0.01 0.00 0.04 0.00 6 6 -0.10 -0.03 0.20 0.00 0.00 0.00 0.00 -0.01 -0.01 7 1 -0.10 -0.19 0.05 -0.03 -0.01 -0.02 0.08 0.02 0.04 8 1 0.03 0.33 -0.03 -0.04 0.03 -0.05 0.05 -0.04 0.02 9 1 0.13 -0.12 -0.23 0.00 0.00 0.02 0.10 -0.25 -0.35 10 1 0.13 0.12 -0.23 0.00 0.00 0.02 0.10 0.25 -0.35 11 1 0.03 -0.33 -0.03 -0.04 -0.03 -0.05 0.05 0.04 0.02 12 1 -0.10 0.19 0.05 -0.03 0.01 -0.02 0.08 -0.02 0.04 13 1 -0.07 0.04 -0.08 0.03 0.01 0.00 -0.36 -0.26 -0.02 14 1 -0.07 -0.04 -0.08 0.03 -0.01 0.00 -0.36 0.26 -0.02 15 6 -0.06 0.00 -0.09 -0.14 0.03 0.13 -0.01 0.02 -0.02 16 6 -0.06 0.00 -0.09 -0.14 -0.03 0.13 -0.01 -0.02 -0.02 17 6 -0.01 0.00 0.01 0.22 0.00 -0.18 0.00 0.00 0.00 18 1 -0.12 0.02 -0.10 0.16 -0.32 -0.08 -0.20 -0.07 -0.20 19 1 -0.12 -0.02 -0.10 0.16 0.32 -0.08 -0.20 0.07 -0.20 20 1 -0.01 0.00 0.00 0.22 0.00 -0.12 0.00 0.00 0.00 21 1 -0.02 0.00 0.01 0.43 0.00 -0.22 0.00 0.00 0.00 22 8 -0.01 0.00 0.01 0.00 0.37 0.00 -0.01 0.01 0.00 23 8 -0.01 0.00 0.01 0.00 -0.37 0.00 -0.01 -0.01 0.00 16 17 18 A A A Frequencies -- 778.1695 788.6921 824.0552 Red. masses -- 5.5388 1.1473 2.2533 Frc consts -- 1.9761 0.4205 0.9015 IR Inten -- 1.1556 50.1582 16.0681 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.06 -0.06 0.01 -0.01 -0.02 -0.06 0.12 2 6 0.04 0.07 0.02 0.02 -0.02 0.01 0.03 0.11 0.03 3 6 0.05 -0.03 0.00 0.00 0.01 -0.02 0.09 -0.04 -0.01 4 6 -0.05 -0.03 0.00 0.00 -0.01 -0.02 -0.09 -0.04 0.01 5 6 -0.04 0.07 -0.02 0.02 0.02 0.01 -0.03 0.11 -0.03 6 6 0.00 -0.04 -0.06 -0.06 -0.01 -0.01 0.02 -0.06 -0.12 7 1 -0.10 -0.04 -0.01 0.40 -0.06 0.20 -0.19 -0.02 0.03 8 1 -0.27 0.13 -0.24 0.40 -0.09 0.25 -0.21 0.16 -0.19 9 1 0.09 -0.03 -0.11 -0.01 0.08 0.10 0.15 -0.05 -0.22 10 1 -0.09 -0.03 0.11 -0.01 -0.08 0.10 -0.15 -0.05 0.22 11 1 0.27 0.13 0.23 0.40 0.09 0.25 0.22 0.16 0.19 12 1 0.10 -0.04 0.01 0.40 0.06 0.20 0.19 -0.02 -0.03 13 1 0.05 -0.04 0.00 0.11 0.07 0.01 0.11 -0.05 0.00 14 1 -0.05 -0.04 0.00 0.11 -0.07 0.01 -0.10 -0.05 0.00 15 6 0.11 0.25 -0.17 -0.02 0.02 -0.03 -0.08 -0.07 0.04 16 6 -0.11 0.25 0.17 -0.02 -0.02 -0.03 0.08 -0.07 -0.04 17 6 0.00 -0.17 0.00 0.00 0.00 0.00 0.00 0.03 0.00 18 1 0.16 0.26 -0.13 -0.11 -0.01 -0.10 0.26 0.10 0.36 19 1 -0.16 0.26 0.13 -0.11 0.01 -0.10 -0.26 0.10 -0.36 20 1 0.00 0.17 0.00 0.00 0.00 -0.01 0.00 0.02 0.00 21 1 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.03 0.00 22 8 0.16 -0.14 -0.09 0.00 0.01 0.01 -0.01 0.03 0.01 23 8 -0.16 -0.14 0.09 0.00 -0.01 0.01 0.01 0.03 -0.01 19 20 21 A A A Frequencies -- 860.7812 862.1122 931.7670 Red. masses -- 1.3664 1.1625 1.6622 Frc consts -- 0.5965 0.5090 0.8503 IR Inten -- 18.4683 13.9873 1.7928 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 -0.04 -0.05 -0.01 -0.04 -0.11 -0.04 0.03 2 6 0.01 -0.07 0.01 -0.03 0.02 -0.02 -0.01 0.08 -0.01 3 6 -0.02 0.02 0.01 0.02 0.01 0.02 0.02 -0.03 -0.06 4 6 0.02 0.02 -0.02 0.02 -0.01 0.02 -0.02 -0.03 0.06 5 6 -0.01 -0.07 -0.01 -0.03 -0.02 -0.02 0.01 0.08 0.01 6 6 -0.01 0.04 0.04 -0.05 0.01 -0.03 0.11 -0.04 -0.03 7 1 0.01 0.06 -0.02 0.35 -0.05 0.15 0.26 -0.07 0.21 8 1 0.18 -0.11 0.14 -0.09 0.04 -0.10 0.49 -0.03 0.27 9 1 -0.01 0.06 0.03 -0.01 -0.14 -0.08 -0.04 -0.06 0.08 10 1 0.01 0.05 -0.03 -0.01 0.14 -0.08 0.04 -0.06 -0.08 11 1 -0.18 -0.11 -0.14 -0.10 -0.04 -0.11 -0.48 -0.03 -0.26 12 1 -0.02 0.05 0.02 0.35 0.05 0.15 -0.26 -0.07 -0.21 13 1 0.02 0.02 -0.02 -0.08 -0.11 -0.03 -0.16 -0.07 0.05 14 1 -0.01 0.02 0.02 -0.08 0.12 -0.03 0.16 -0.07 -0.05 15 6 -0.06 0.01 -0.02 0.00 -0.02 0.01 0.01 0.02 0.01 16 6 0.06 0.01 0.02 0.00 0.02 0.01 -0.01 0.02 -0.01 17 6 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 18 1 0.39 0.25 0.42 0.36 0.16 0.37 0.04 0.01 0.02 19 1 -0.41 0.26 -0.44 0.34 -0.15 0.35 -0.04 0.01 -0.02 20 1 0.00 0.06 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 21 1 0.00 0.04 0.00 0.01 0.00 0.00 0.00 0.00 0.00 22 8 0.03 -0.01 -0.02 0.01 0.00 0.00 0.01 0.00 -0.01 23 8 -0.03 -0.01 0.02 0.01 0.00 0.00 -0.01 0.00 0.01 22 23 24 A A A Frequencies -- 945.5514 958.4783 969.9914 Red. masses -- 1.4367 1.4857 2.0520 Frc consts -- 0.7568 0.8042 1.1376 IR Inten -- 0.0778 0.0000 56.5109 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.01 -0.01 -0.10 0.02 -0.06 0.00 0.00 0.01 2 6 -0.03 0.06 -0.05 0.00 -0.04 0.01 0.00 0.00 0.00 3 6 -0.04 0.06 0.05 0.05 0.01 0.05 0.00 0.00 -0.01 4 6 -0.04 -0.06 0.05 -0.05 0.01 -0.05 0.00 0.00 0.01 5 6 -0.03 -0.06 -0.05 0.00 -0.04 -0.01 0.00 0.00 0.00 6 6 0.06 -0.01 -0.01 0.10 0.02 0.06 0.00 0.00 -0.01 7 1 -0.24 0.01 -0.18 0.50 -0.01 0.25 -0.01 0.00 0.00 8 1 0.46 -0.05 0.22 -0.22 0.02 -0.16 0.03 -0.01 0.03 9 1 -0.08 -0.08 0.03 0.14 0.04 -0.20 -0.02 -0.01 0.02 10 1 -0.08 0.08 0.03 -0.14 0.04 0.20 0.02 -0.01 -0.02 11 1 0.46 0.05 0.22 0.22 0.02 0.16 -0.03 -0.01 -0.03 12 1 -0.24 -0.01 -0.18 -0.50 -0.01 -0.25 0.01 0.00 0.00 13 1 -0.05 -0.16 0.00 0.18 0.05 -0.03 -0.04 0.01 0.02 14 1 -0.05 0.16 0.00 -0.18 0.05 0.03 0.04 0.01 -0.02 15 6 -0.01 0.01 -0.02 -0.01 -0.01 0.00 -0.04 0.01 0.02 16 6 -0.01 -0.01 -0.02 0.01 -0.01 0.00 0.04 0.01 -0.02 17 6 0.02 0.00 -0.01 0.00 0.02 0.00 0.00 0.22 0.00 18 1 0.12 0.17 0.20 -0.02 0.01 0.01 -0.38 0.30 0.14 19 1 0.12 -0.17 0.20 0.02 0.01 -0.01 0.39 0.30 -0.14 20 1 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.63 0.00 21 1 0.01 0.00 -0.01 0.00 0.01 0.00 0.00 -0.04 0.00 22 8 -0.01 0.01 0.01 0.00 -0.01 0.00 -0.01 -0.12 0.00 23 8 -0.01 -0.01 0.01 0.00 -0.01 0.00 0.01 -0.12 0.00 25 26 27 A A A Frequencies -- 992.4104 997.4051 1006.3290 Red. masses -- 1.4934 2.3951 1.6743 Frc consts -- 0.8666 1.4038 0.9990 IR Inten -- 0.7610 4.0130 0.6902 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.02 -0.04 -0.05 0.01 0.03 2 6 0.01 0.01 0.00 0.10 0.07 -0.02 0.03 -0.06 0.05 3 6 -0.01 0.02 0.01 -0.11 0.15 0.08 -0.01 0.01 -0.14 4 6 -0.01 -0.02 0.01 -0.11 -0.15 0.08 0.01 0.01 0.14 5 6 0.01 -0.01 0.00 0.10 -0.07 -0.02 -0.03 -0.06 -0.05 6 6 0.00 0.00 0.00 -0.01 0.02 -0.04 0.05 0.01 -0.03 7 1 0.02 -0.01 -0.01 0.17 -0.13 -0.03 0.01 0.18 0.17 8 1 0.01 0.01 -0.05 0.03 0.13 -0.44 -0.33 0.02 -0.13 9 1 -0.01 0.02 0.01 -0.04 0.22 0.06 -0.08 0.12 0.20 10 1 -0.01 -0.02 0.01 -0.04 -0.22 0.06 0.08 0.12 -0.20 11 1 0.01 -0.01 -0.05 0.03 -0.13 -0.44 0.33 0.02 0.13 12 1 0.02 0.01 -0.01 0.17 0.13 -0.03 -0.02 0.18 -0.17 13 1 -0.01 -0.02 0.01 -0.08 -0.12 0.06 -0.42 0.12 0.16 14 1 -0.01 0.02 0.01 -0.07 0.12 0.06 0.42 0.12 -0.16 15 6 -0.02 0.00 0.01 0.01 -0.02 0.04 -0.02 -0.01 0.00 16 6 -0.02 0.00 0.01 0.01 0.02 0.04 0.02 -0.01 0.00 17 6 0.12 0.00 0.14 -0.05 0.00 -0.01 0.00 -0.01 0.00 18 1 0.02 -0.07 -0.04 -0.08 -0.20 -0.18 0.01 0.01 0.03 19 1 0.02 0.07 -0.04 -0.08 0.20 -0.18 -0.01 0.01 -0.03 20 1 0.31 0.00 -0.64 -0.08 0.00 0.14 0.00 -0.04 0.00 21 1 -0.63 0.00 0.19 0.12 0.00 -0.03 0.00 0.05 0.00 22 8 -0.02 0.00 -0.05 0.03 -0.02 -0.01 0.01 0.01 0.00 23 8 -0.02 0.00 -0.05 0.03 0.02 -0.01 -0.01 0.01 0.00 28 29 30 A A A Frequencies -- 1036.7900 1043.7221 1049.4013 Red. masses -- 1.1224 1.7909 2.1142 Frc consts -- 0.7109 1.1495 1.3718 IR Inten -- 4.8566 35.4905 12.8353 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 -0.01 -0.06 2 6 -0.01 0.00 0.00 0.03 0.00 0.00 0.13 0.08 0.03 3 6 0.01 0.00 0.00 -0.01 0.01 0.01 -0.13 -0.01 0.01 4 6 -0.01 0.00 0.00 -0.01 -0.01 0.01 0.13 -0.01 -0.01 5 6 0.01 0.00 0.00 0.03 0.00 0.00 -0.13 0.08 -0.03 6 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.03 -0.01 0.06 7 1 -0.01 0.00 0.00 0.04 -0.02 0.01 0.19 -0.29 -0.13 8 1 0.03 -0.01 0.03 -0.09 0.03 -0.11 -0.14 0.12 -0.19 9 1 0.01 0.00 -0.02 0.04 0.11 -0.01 -0.22 -0.11 0.25 10 1 -0.01 0.00 0.02 0.04 -0.11 -0.01 0.22 -0.11 -0.25 11 1 -0.03 -0.01 -0.03 -0.09 -0.03 -0.11 0.14 0.12 0.19 12 1 0.01 0.00 0.00 0.04 0.02 0.01 -0.19 -0.29 0.13 13 1 0.01 0.01 0.00 -0.02 0.04 0.03 0.01 -0.27 -0.10 14 1 -0.01 0.01 0.00 -0.02 -0.04 0.03 -0.01 -0.27 0.10 15 6 -0.02 0.00 0.03 0.00 0.03 0.01 0.00 -0.02 -0.04 16 6 0.02 0.00 -0.03 0.00 -0.03 0.01 0.00 -0.02 0.04 17 6 0.00 0.02 0.00 0.18 0.00 -0.14 0.00 0.05 0.00 18 1 -0.17 0.09 0.04 -0.41 0.42 0.22 0.11 0.05 0.08 19 1 0.17 0.09 -0.04 -0.40 -0.42 0.21 -0.11 0.04 -0.08 20 1 0.00 -0.56 0.00 0.15 0.00 -0.15 0.00 -0.14 0.00 21 1 0.00 0.77 0.00 0.13 0.00 -0.11 0.00 0.10 0.00 22 8 0.04 -0.02 0.01 -0.05 -0.05 0.03 -0.02 -0.01 0.03 23 8 -0.04 -0.02 -0.01 -0.05 0.05 0.03 0.02 -0.01 -0.03 31 32 33 A A A Frequencies -- 1064.6928 1091.6395 1111.7162 Red. masses -- 3.9887 2.7099 1.7739 Frc consts -- 2.6640 1.9027 1.2917 IR Inten -- 0.2477 21.4544 15.6428 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.03 0.00 0.03 -0.02 0.02 0.07 -0.08 2 6 -0.04 -0.02 -0.01 0.03 0.01 -0.01 0.01 0.08 -0.01 3 6 0.05 0.00 -0.02 -0.02 0.00 0.04 -0.02 -0.06 0.06 4 6 -0.05 0.00 0.02 -0.02 0.00 0.04 -0.02 0.06 0.06 5 6 0.04 -0.02 0.01 0.03 -0.01 -0.01 0.01 -0.08 -0.01 6 6 -0.01 0.00 -0.03 0.00 -0.03 -0.02 0.02 -0.07 -0.08 7 1 -0.08 0.14 0.08 0.04 -0.01 -0.03 0.07 0.02 -0.08 8 1 0.06 -0.03 0.02 -0.13 0.03 0.02 -0.14 0.06 0.37 9 1 0.08 0.07 -0.07 0.18 0.34 -0.13 0.12 0.20 -0.07 10 1 -0.08 0.07 0.06 0.18 -0.34 -0.13 0.12 -0.20 -0.07 11 1 -0.06 -0.03 -0.02 -0.13 -0.03 0.02 -0.14 -0.06 0.37 12 1 0.08 0.14 -0.08 0.04 0.01 -0.03 0.07 -0.02 -0.08 13 1 -0.03 0.08 0.04 -0.15 0.21 0.12 -0.26 0.34 0.17 14 1 0.03 0.08 -0.04 -0.15 -0.21 0.12 -0.26 -0.34 0.17 15 6 0.18 -0.02 -0.18 0.13 0.03 -0.11 -0.06 -0.01 0.04 16 6 -0.18 -0.02 0.18 0.13 -0.03 -0.11 -0.06 0.01 0.04 17 6 0.00 0.21 0.00 -0.10 0.00 0.10 0.02 0.00 -0.02 18 1 0.38 0.09 0.09 -0.04 0.33 0.11 0.09 -0.13 -0.01 19 1 -0.38 0.09 -0.09 -0.04 -0.33 0.11 0.09 0.13 -0.01 20 1 0.00 -0.56 0.00 -0.09 0.00 0.10 0.02 0.00 -0.03 21 1 0.00 0.04 0.00 -0.22 0.00 0.10 0.07 0.00 -0.03 22 8 -0.13 -0.05 0.11 -0.06 0.14 0.02 0.03 -0.05 -0.01 23 8 0.13 -0.05 -0.11 -0.06 -0.14 0.02 0.03 0.05 -0.01 34 35 36 A A A Frequencies -- 1140.7025 1141.6730 1167.4090 Red. masses -- 1.3703 1.1135 2.5694 Frc consts -- 1.0505 0.8551 2.0631 IR Inten -- 4.6176 1.6782 184.4594 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.04 0.00 0.00 0.00 0.00 0.02 -0.01 2 6 -0.07 -0.05 -0.02 -0.02 0.00 -0.01 0.01 0.01 0.01 3 6 0.05 0.04 0.00 -0.03 0.00 -0.06 -0.01 0.02 0.00 4 6 0.05 -0.04 0.00 0.03 0.00 0.06 -0.01 -0.02 0.00 5 6 -0.07 0.05 -0.02 0.02 0.00 0.01 0.01 -0.01 0.01 6 6 0.00 0.04 0.04 0.00 0.00 0.00 0.00 -0.02 -0.01 7 1 -0.08 0.11 0.09 0.00 -0.01 -0.01 0.01 0.06 0.03 8 1 0.25 -0.06 -0.26 -0.05 -0.01 0.07 -0.06 0.01 0.07 9 1 0.23 0.32 -0.21 0.18 0.50 -0.11 0.00 0.00 -0.03 10 1 0.23 -0.33 -0.21 -0.18 0.50 0.11 0.00 0.00 -0.03 11 1 0.25 0.06 -0.26 0.05 -0.01 -0.08 -0.06 -0.01 0.07 12 1 -0.08 -0.11 0.09 0.00 -0.02 0.01 0.01 -0.06 0.03 13 1 -0.13 0.26 0.11 0.09 -0.41 -0.11 0.05 -0.06 -0.02 14 1 -0.13 -0.25 0.11 -0.09 -0.42 0.11 0.05 0.06 -0.02 15 6 -0.03 0.00 0.00 0.00 0.00 0.00 0.08 -0.01 -0.07 16 6 -0.03 0.00 0.00 0.00 0.00 0.00 0.08 0.01 -0.07 17 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.13 0.00 -0.10 18 1 0.15 -0.06 0.03 -0.01 -0.01 -0.02 0.47 -0.38 -0.22 19 1 0.15 0.06 0.03 0.01 -0.01 0.02 0.47 0.38 -0.22 20 1 0.01 0.00 -0.01 0.00 0.01 0.00 0.03 0.00 0.07 21 1 0.03 0.00 -0.01 0.00 0.01 0.00 -0.07 0.00 -0.04 22 8 0.01 -0.02 0.00 0.00 0.00 0.00 -0.14 -0.04 0.11 23 8 0.01 0.02 0.00 0.00 0.00 0.00 -0.14 0.04 0.11 37 38 39 A A A Frequencies -- 1173.5331 1190.3335 1192.2928 Red. masses -- 1.2154 1.0330 1.3284 Frc consts -- 0.9862 0.8624 1.1126 IR Inten -- 4.0139 0.0071 3.4687 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 -0.05 0.01 0.01 0.00 0.00 0.00 0.00 2 6 0.00 0.03 0.03 0.01 -0.01 -0.02 0.00 -0.01 0.00 3 6 0.01 0.06 -0.02 -0.02 -0.01 0.00 0.00 0.00 0.00 4 6 0.01 -0.06 -0.02 0.02 -0.01 0.00 0.00 0.00 0.00 5 6 0.00 -0.03 0.03 -0.01 -0.01 0.02 0.00 -0.01 0.00 6 6 0.00 -0.04 -0.05 -0.01 0.01 0.00 0.00 0.00 0.00 7 1 -0.07 0.61 0.30 -0.05 0.31 0.16 -0.01 0.06 0.03 8 1 -0.04 0.04 0.02 0.30 0.00 -0.49 0.03 -0.01 -0.05 9 1 -0.05 -0.05 0.05 -0.03 -0.06 -0.01 -0.01 -0.01 0.01 10 1 -0.05 0.05 0.05 0.03 -0.06 0.01 0.01 -0.01 -0.01 11 1 -0.04 -0.04 0.02 -0.30 0.00 0.49 -0.03 -0.01 0.05 12 1 -0.07 -0.61 0.30 0.05 0.31 -0.16 0.01 0.06 -0.03 13 1 0.00 -0.01 0.00 0.03 -0.18 -0.06 0.01 0.00 0.00 14 1 0.00 0.01 0.00 -0.03 -0.18 0.06 -0.01 0.00 0.00 15 6 0.01 0.00 0.00 0.00 -0.01 0.00 -0.05 0.06 0.04 16 6 0.01 0.00 0.00 0.00 -0.01 0.00 0.05 0.06 -0.04 17 6 -0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.04 0.00 18 1 -0.07 0.03 0.00 -0.06 0.03 0.01 0.37 -0.39 -0.20 19 1 -0.07 -0.03 0.00 0.06 0.03 -0.01 -0.37 -0.39 0.20 20 1 -0.01 0.00 0.01 0.00 -0.02 0.00 0.00 0.35 0.00 21 1 -0.01 0.00 0.00 0.00 -0.03 0.00 0.00 0.42 0.00 22 8 0.01 0.01 -0.01 0.00 0.01 0.00 -0.03 -0.05 0.03 23 8 0.01 -0.01 -0.01 0.00 0.01 0.00 0.03 -0.05 -0.03 40 41 42 A A A Frequencies -- 1201.4178 1269.9894 1276.9326 Red. masses -- 1.1078 1.1119 1.5425 Frc consts -- 0.9421 1.0566 1.4819 IR Inten -- 1.8914 15.8609 4.4071 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.02 0.00 0.00 0.00 0.01 0.00 -0.01 2 6 0.00 0.02 0.01 0.00 0.01 0.00 -0.02 -0.03 0.02 3 6 0.00 -0.04 0.00 0.04 -0.04 -0.04 0.01 0.15 0.00 4 6 0.00 0.04 0.00 -0.04 -0.04 0.04 0.01 -0.15 0.00 5 6 0.00 -0.02 0.01 0.00 0.01 0.00 -0.02 0.03 0.02 6 6 0.01 0.02 -0.02 0.00 0.00 0.00 0.01 0.00 -0.01 7 1 0.02 -0.01 -0.01 0.00 0.00 0.00 0.02 -0.15 -0.10 8 1 0.19 0.01 -0.24 0.04 0.01 -0.06 -0.18 -0.02 0.20 9 1 -0.19 -0.34 0.17 -0.07 0.21 0.44 -0.02 -0.30 -0.27 10 1 -0.19 0.34 0.17 0.07 0.21 -0.44 -0.02 0.30 -0.27 11 1 0.19 -0.01 -0.24 -0.04 0.01 0.06 -0.18 0.02 0.20 12 1 0.02 0.01 -0.01 0.00 0.00 0.00 0.02 0.15 -0.10 13 1 -0.23 0.37 0.14 0.46 0.18 0.07 0.24 0.34 0.14 14 1 -0.23 -0.37 0.14 -0.46 0.18 -0.07 0.24 -0.34 0.14 15 6 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 18 1 -0.04 0.00 -0.03 -0.02 0.01 0.00 -0.04 0.01 0.00 19 1 -0.04 0.00 -0.03 0.02 0.01 0.00 -0.04 -0.01 0.00 20 1 0.00 0.00 0.02 0.00 0.00 0.00 0.02 0.00 -0.09 21 1 -0.03 0.00 0.00 0.00 0.00 0.00 0.09 0.00 -0.01 22 8 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1285.3298 1287.3977 1301.8231 Red. masses -- 1.4476 1.1222 1.5250 Frc consts -- 1.4090 1.0958 1.5228 IR Inten -- 39.2434 2.5199 9.8495 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.01 2 6 0.03 0.03 -0.02 0.00 0.00 0.00 -0.03 -0.01 0.03 3 6 -0.08 -0.09 0.05 0.00 0.01 0.00 0.00 -0.01 0.00 4 6 -0.08 0.09 0.05 0.00 -0.01 0.00 0.00 -0.01 0.00 5 6 0.03 -0.03 -0.02 0.00 0.00 0.00 0.03 -0.01 -0.03 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.01 7 1 -0.02 0.13 0.08 0.01 -0.02 -0.01 0.03 -0.19 -0.11 8 1 0.15 0.02 -0.17 -0.02 0.00 0.03 0.08 0.00 -0.14 9 1 0.09 -0.15 -0.40 0.00 -0.02 -0.03 0.04 0.06 -0.04 10 1 0.09 0.15 -0.40 0.00 0.02 -0.03 -0.04 0.06 0.04 11 1 0.15 -0.02 -0.17 -0.02 0.00 0.02 -0.08 0.00 0.14 12 1 -0.02 -0.13 0.08 0.01 0.02 -0.01 -0.03 -0.19 0.11 13 1 0.45 0.09 0.01 0.02 0.02 0.01 -0.06 0.06 0.03 14 1 0.45 -0.09 0.01 0.02 -0.02 0.01 0.06 0.06 -0.03 15 6 0.00 0.00 0.00 -0.02 0.00 0.01 0.06 -0.05 -0.04 16 6 0.00 0.00 0.00 -0.02 0.00 0.01 -0.06 -0.05 0.04 17 6 0.00 0.00 0.00 0.07 0.00 -0.05 0.00 -0.13 0.00 18 1 0.01 0.00 0.01 -0.04 0.02 0.02 -0.11 0.13 0.08 19 1 0.01 0.00 0.01 -0.04 -0.02 0.02 0.10 0.13 -0.08 20 1 0.00 0.00 0.01 -0.17 0.00 0.67 0.00 0.60 0.00 21 1 -0.01 0.00 0.00 -0.71 0.00 0.07 0.00 0.58 0.00 22 8 0.00 0.00 0.00 0.02 0.01 -0.02 -0.05 0.03 0.03 23 8 0.00 0.00 0.00 0.02 -0.01 -0.02 0.05 0.03 -0.03 46 47 48 A A A Frequencies -- 1305.4164 1345.4581 1394.5110 Red. masses -- 1.3634 1.8489 4.6171 Frc consts -- 1.3689 1.9719 5.2901 IR Inten -- 2.3006 17.2358 35.6923 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 -0.03 0.00 0.03 0.01 -0.03 0.18 0.07 2 6 0.05 0.02 -0.06 -0.05 -0.05 0.05 0.12 -0.08 -0.04 3 6 0.00 0.03 0.01 0.11 0.11 -0.09 -0.02 0.02 0.00 4 6 0.00 0.03 -0.01 -0.11 0.11 0.09 -0.02 -0.02 0.00 5 6 -0.05 0.02 0.06 0.05 -0.05 -0.05 0.12 0.08 -0.04 6 6 -0.01 -0.06 0.03 0.00 0.03 -0.01 -0.03 -0.18 0.07 7 1 -0.06 0.40 0.23 0.02 -0.19 -0.11 -0.06 0.03 -0.03 8 1 -0.20 0.01 0.31 -0.03 -0.03 0.00 -0.09 -0.01 -0.22 9 1 -0.08 -0.14 0.08 -0.17 -0.38 0.10 -0.13 -0.18 0.13 10 1 0.08 -0.14 -0.08 0.17 -0.38 -0.10 -0.13 0.18 0.13 11 1 0.20 0.01 -0.31 0.03 -0.03 0.00 -0.09 0.01 -0.22 12 1 0.06 0.40 -0.23 -0.02 -0.19 0.11 -0.06 -0.03 -0.03 13 1 0.12 -0.14 -0.07 0.15 -0.42 -0.15 -0.09 0.10 0.04 14 1 -0.12 -0.14 0.07 -0.15 -0.42 0.15 -0.09 -0.10 0.04 15 6 0.03 -0.02 -0.02 0.00 0.00 0.00 -0.09 0.30 -0.03 16 6 -0.03 -0.02 0.02 0.00 0.00 0.00 -0.09 -0.30 -0.03 17 6 0.00 -0.05 0.00 0.00 0.00 0.00 -0.03 0.00 0.01 18 1 -0.06 0.07 0.04 0.01 -0.01 -0.01 0.42 0.10 0.01 19 1 0.06 0.07 -0.04 -0.01 -0.01 0.01 0.42 -0.10 0.01 20 1 0.00 0.24 0.00 0.00 -0.01 0.00 -0.03 0.00 0.03 21 1 0.00 0.23 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 22 8 -0.02 0.02 0.01 0.00 0.00 0.00 0.02 -0.03 0.00 23 8 0.02 0.02 -0.01 0.00 0.00 0.00 0.02 0.03 0.00 49 50 51 A A A Frequencies -- 1441.5954 1557.4123 1607.3263 Red. masses -- 3.4397 8.7819 7.9804 Frc consts -- 4.2117 12.5501 12.1474 IR Inten -- 1.2784 17.1270 5.9552 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.21 -0.09 0.06 -0.34 -0.18 -0.12 0.19 0.33 2 6 -0.12 0.02 0.20 -0.11 0.13 0.19 0.16 -0.15 -0.33 3 6 0.03 -0.01 -0.03 0.02 -0.02 -0.01 -0.04 0.01 0.04 4 6 0.03 0.01 -0.03 0.02 0.02 -0.01 0.04 0.01 -0.04 5 6 -0.12 -0.02 0.20 -0.11 -0.13 0.19 -0.16 -0.15 0.33 6 6 0.04 -0.21 -0.09 0.06 0.34 -0.18 0.12 0.19 -0.33 7 1 0.11 -0.20 -0.29 0.07 -0.05 -0.02 -0.03 -0.32 -0.05 8 1 0.23 0.06 -0.38 -0.05 0.09 0.09 -0.09 -0.14 0.06 9 1 0.06 0.09 -0.06 0.07 0.10 -0.08 -0.03 -0.05 0.06 10 1 0.06 -0.09 -0.06 0.07 -0.10 -0.08 0.03 -0.05 -0.06 11 1 0.23 -0.06 -0.38 -0.05 -0.09 0.09 0.09 -0.14 -0.06 12 1 0.11 0.20 -0.29 0.07 0.05 -0.02 0.03 -0.32 0.05 13 1 0.14 -0.13 -0.07 0.12 -0.11 -0.04 0.16 -0.10 -0.04 14 1 0.14 0.13 -0.07 0.12 0.11 -0.04 -0.16 -0.10 0.04 15 6 0.01 -0.01 0.00 0.01 0.36 0.02 0.02 0.01 0.00 16 6 0.01 0.01 0.00 0.01 -0.36 0.02 -0.02 0.01 0.00 17 6 0.00 0.00 0.00 -0.02 0.00 0.02 0.00 0.00 0.00 18 1 -0.04 0.00 -0.01 0.11 0.09 -0.22 -0.05 -0.01 -0.04 19 1 -0.04 0.00 -0.01 0.11 -0.09 -0.22 0.05 -0.01 0.04 20 1 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2653.2079 2661.2392 2675.5228 Red. masses -- 1.0785 1.0951 1.0894 Frc consts -- 4.4730 4.5697 4.5945 IR Inten -- 1.5044 25.0271 69.6889 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 -0.03 0.00 -0.04 0.00 0.00 0.00 -0.04 0.00 -0.05 4 6 0.03 0.00 0.04 0.00 0.00 0.00 -0.04 0.00 -0.05 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 9 1 0.48 -0.18 0.16 0.00 0.00 0.00 0.48 -0.19 0.17 10 1 -0.48 -0.18 -0.16 0.00 0.00 0.00 0.48 0.19 0.17 11 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.17 -0.43 0.00 0.00 0.00 0.00 -0.17 0.42 14 1 0.00 0.17 0.43 0.00 0.00 0.00 0.00 0.17 0.42 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.05 0.00 0.07 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 20 1 0.00 0.00 0.00 -0.61 0.00 -0.15 0.00 0.00 0.00 21 1 0.00 0.00 0.00 -0.08 0.00 -0.77 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 2699.4928 2737.0380 2738.5902 Red. masses -- 1.0403 1.0585 1.0649 Frc consts -- 4.4667 4.6718 4.7057 IR Inten -- 28.9599 0.9770 25.7376 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 2 6 0.00 0.00 0.00 -0.01 -0.03 0.00 0.00 -0.04 -0.01 3 6 0.00 0.00 0.00 -0.02 0.02 0.02 0.01 -0.02 -0.01 4 6 0.00 0.00 0.00 0.02 0.02 -0.02 -0.01 -0.02 0.01 5 6 0.00 0.00 0.00 0.01 -0.03 0.00 0.00 -0.04 0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 7 1 0.00 0.00 0.01 -0.04 -0.04 0.06 -0.06 -0.07 0.11 8 1 0.00 0.00 0.00 0.05 0.32 0.04 0.07 0.50 0.05 9 1 0.00 0.00 0.00 0.35 -0.13 0.15 -0.23 0.08 -0.09 10 1 0.00 0.00 0.00 -0.35 -0.12 -0.15 0.18 0.06 0.08 11 1 0.00 0.00 0.00 -0.05 0.33 -0.04 -0.08 0.52 -0.06 12 1 0.00 0.00 0.01 0.04 -0.04 -0.06 0.06 -0.07 -0.11 13 1 0.00 0.00 -0.01 0.03 -0.15 0.43 -0.02 0.08 -0.23 14 1 0.00 0.00 -0.01 -0.03 -0.16 -0.43 0.02 0.10 0.29 15 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 0.02 -0.01 16 6 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 0.02 0.01 17 6 -0.05 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 0.01 -0.02 -0.04 -0.08 0.08 -0.09 -0.18 0.18 19 1 0.01 -0.01 -0.02 0.04 -0.08 -0.08 0.09 -0.18 -0.18 20 1 0.73 0.00 0.23 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.10 0.00 -0.63 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 2738.7512 2742.8013 2748.2199 Red. masses -- 1.0472 1.0707 1.0742 Frc consts -- 4.6281 4.7457 4.7802 IR Inten -- 39.1952 9.7269 204.9237 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 2 6 0.01 0.01 0.00 0.00 -0.05 -0.01 0.00 0.02 0.00 3 6 0.03 -0.02 -0.02 0.00 -0.01 -0.01 0.00 0.00 0.00 4 6 0.03 0.02 -0.03 0.00 0.01 -0.01 0.00 0.00 0.00 5 6 0.01 -0.01 0.00 0.00 0.05 -0.01 0.00 0.02 0.00 6 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 7 1 0.00 0.01 -0.01 -0.06 -0.08 0.11 0.02 0.02 -0.03 8 1 -0.03 -0.20 -0.02 0.09 0.63 0.07 -0.04 -0.28 -0.03 9 1 -0.38 0.13 -0.16 -0.08 0.03 -0.04 0.02 -0.01 0.01 10 1 -0.40 -0.14 -0.17 -0.08 -0.03 -0.04 -0.02 -0.01 -0.01 11 1 -0.02 0.14 -0.01 0.09 -0.63 0.07 0.04 -0.29 0.03 12 1 0.00 0.00 0.01 -0.06 0.07 0.11 -0.02 0.02 0.03 13 1 0.04 -0.18 0.50 0.01 -0.04 0.12 0.00 -0.01 0.04 14 1 0.03 0.17 0.47 0.01 0.04 0.12 0.00 -0.01 -0.04 15 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.02 0.04 -0.03 16 6 0.00 0.00 0.00 0.00 0.01 0.01 -0.02 0.04 0.03 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 0.02 -0.02 0.06 0.13 -0.13 -0.21 -0.43 0.44 19 1 0.00 0.00 0.00 0.07 -0.13 -0.14 0.21 -0.42 -0.43 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 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 -- 2754.8366 2758.5171 2769.1142 Red. masses -- 1.0811 1.0701 1.0780 Frc consts -- 4.8340 4.7975 4.8702 IR Inten -- 198.1429 65.8377 57.1543 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.02 0.03 -0.04 0.02 0.02 -0.04 2 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 6 6 -0.01 0.00 0.01 -0.02 0.03 0.04 0.02 -0.02 -0.04 7 1 0.08 0.09 -0.14 -0.28 -0.34 0.52 -0.28 -0.33 0.50 8 1 -0.02 -0.15 -0.02 -0.02 -0.17 -0.02 -0.03 -0.18 -0.02 9 1 0.02 -0.01 0.01 0.00 0.00 0.00 0.02 -0.01 0.01 10 1 0.02 0.01 0.01 0.00 0.00 0.00 0.02 0.01 0.01 11 1 -0.02 0.15 -0.02 0.02 -0.17 0.02 -0.03 0.18 -0.02 12 1 0.08 -0.09 -0.14 0.28 -0.34 -0.52 -0.28 0.33 0.51 13 1 0.00 0.02 -0.04 0.00 0.00 0.00 0.00 0.01 -0.04 14 1 0.00 -0.02 -0.04 0.00 0.00 0.00 0.00 -0.01 -0.04 15 6 -0.02 -0.04 0.04 0.00 0.00 0.00 0.00 -0.01 0.01 16 6 -0.02 0.04 0.04 0.00 0.00 0.00 0.00 0.01 0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.21 0.43 -0.45 0.01 0.02 -0.02 0.04 0.09 -0.09 19 1 0.21 -0.44 -0.45 -0.01 0.02 0.02 0.04 -0.09 -0.09 20 1 -0.03 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 21 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 923.925171668.861881815.11396 X 0.99938 0.00000 -0.03514 Y -0.00001 1.00000 -0.00002 Z 0.03514 0.00002 0.99938 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09375 0.05190 0.04772 Rotational constants (GHZ): 1.95334 1.08142 0.99429 1 imaginary frequencies ignored. Zero-point vibrational energy 469022.2 (Joules/Mol) 112.09899 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 110.92 182.94 228.28 262.46 293.49 (Kelvin) 323.35 368.85 517.01 656.41 758.50 769.71 819.96 1000.93 1106.51 1119.61 1134.75 1185.63 1238.47 1240.39 1340.60 1360.44 1379.03 1395.60 1427.86 1435.04 1447.88 1491.71 1501.68 1509.85 1531.85 1570.62 1599.51 1641.21 1642.61 1679.64 1688.45 1712.62 1715.44 1728.57 1827.23 1837.22 1849.30 1852.28 1873.03 1878.20 1935.81 2006.39 2074.13 2240.77 2312.58 3817.37 3828.92 3849.48 3883.96 3937.98 3940.22 3940.45 3946.27 3954.07 3963.59 3968.89 3984.13 Zero-point correction= 0.178641 (Hartree/Particle) Thermal correction to Energy= 0.188159 Thermal correction to Enthalpy= 0.189103 Thermal correction to Gibbs Free Energy= 0.144095 Sum of electronic and zero-point Energies= 0.172487 Sum of electronic and thermal Energies= 0.182005 Sum of electronic and thermal Enthalpies= 0.182950 Sum of electronic and thermal Free Energies= 0.137941 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 118.072 37.657 94.728 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.416 Vibrational 116.294 31.695 24.344 Vibration 1 0.599 1.964 3.964 Vibration 2 0.611 1.926 2.989 Vibration 3 0.621 1.893 2.566 Vibration 4 0.630 1.864 2.304 Vibration 5 0.640 1.834 2.097 Vibration 6 0.649 1.803 1.921 Vibration 7 0.666 1.752 1.686 Vibration 8 0.734 1.556 1.125 Vibration 9 0.814 1.347 0.777 Vibration 10 0.882 1.190 0.594 Vibration 11 0.890 1.173 0.576 Vibration 12 0.926 1.096 0.504 Q Log10(Q) Ln(Q) Total Bot 0.526071D-66 -66.278956 -152.612936 Total V=0 0.776385D+16 15.890077 36.588255 Vib (Bot) 0.119162D-79 -79.923862 -184.031494 Vib (Bot) 1 0.267253D+01 0.426923 0.983026 Vib (Bot) 2 0.160447D+01 0.205332 0.472795 Vib (Bot) 3 0.127468D+01 0.105401 0.242695 Vib (Bot) 4 0.110012D+01 0.041439 0.095418 Vib (Bot) 5 0.975979D+00 -0.010560 -0.024315 Vib (Bot) 6 0.878385D+00 -0.056315 -0.129670 Vib (Bot) 7 0.758976D+00 -0.119772 -0.275785 Vib (Bot) 8 0.510305D+00 -0.292170 -0.672747 Vib (Bot) 9 0.373973D+00 -0.427160 -0.983572 Vib (Bot) 10 0.304159D+00 -0.516900 -1.190205 Vib (Bot) 11 0.297560D+00 -0.526425 -1.212138 Vib (Bot) 12 0.270083D+00 -0.568503 -1.309026 Vib (V=0) 0.175861D+03 2.245171 5.169697 Vib (V=0) 1 0.321890D+01 0.507708 1.169040 Vib (V=0) 2 0.218057D+01 0.338571 0.779589 Vib (V=0) 3 0.186924D+01 0.271664 0.625530 Vib (V=0) 4 0.170841D+01 0.232593 0.535564 Vib (V=0) 5 0.159660D+01 0.203196 0.467877 Vib (V=0) 6 0.151072D+01 0.179185 0.412588 Vib (V=0) 7 0.140887D+01 0.148871 0.342788 Vib (V=0) 8 0.121443D+01 0.084373 0.194275 Vib (V=0) 9 0.112438D+01 0.050915 0.117236 Vib (V=0) 10 0.108525D+01 0.035528 0.081806 Vib (V=0) 11 0.108184D+01 0.034165 0.078667 Vib (V=0) 12 0.106828D+01 0.028686 0.066052 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.598862D+06 5.777327 13.302787 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000017383 0.000029318 0.000030451 2 6 0.000002133 -0.000015759 -0.000038428 3 6 0.000004605 0.000004243 0.000001349 4 6 -0.000007692 0.000002589 0.000003495 5 6 0.000003301 0.000007658 -0.000029810 6 6 -0.000009319 -0.000021655 0.000014821 7 1 -0.000001221 0.000000522 0.000000387 8 1 0.000002091 -0.000001591 -0.000000385 9 1 0.000001805 -0.000002122 -0.000004597 10 1 -0.000001439 0.000002478 0.000000711 11 1 0.000001544 -0.000003915 -0.000003702 12 1 -0.000001636 -0.000000980 0.000000272 13 1 -0.000005314 -0.000003071 -0.000004032 14 1 -0.000003544 0.000002104 -0.000000472 15 6 -0.000005958 0.000032724 -0.000010450 16 6 0.000006617 -0.000028762 0.000007499 17 6 0.000000943 -0.000002430 0.000001596 18 1 0.000017798 0.000002209 0.000020000 19 1 0.000009472 -0.000002897 0.000002892 20 1 0.000000519 0.000000336 -0.000001412 21 1 -0.000001238 -0.000000208 0.000000161 22 8 0.000007729 -0.000000222 0.000003422 23 8 -0.000003814 -0.000000569 0.000006233 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038428 RMS 0.000011379 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000036365 RMS 0.000004507 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 --- -0.08427 0.00089 0.00183 0.00290 0.00484 Eigenvalues --- 0.00571 0.00925 0.00990 0.01177 0.01445 Eigenvalues --- 0.01565 0.01764 0.01945 0.02218 0.02367 Eigenvalues --- 0.02649 0.02890 0.03004 0.03098 0.03235 Eigenvalues --- 0.03666 0.04159 0.04532 0.04783 0.05012 Eigenvalues --- 0.05204 0.05463 0.05711 0.06778 0.06827 Eigenvalues --- 0.07181 0.07738 0.08516 0.08907 0.09797 Eigenvalues --- 0.10234 0.10423 0.10533 0.12908 0.18563 Eigenvalues --- 0.21194 0.22225 0.22642 0.23816 0.23975 Eigenvalues --- 0.24665 0.25140 0.25195 0.26360 0.26597 Eigenvalues --- 0.26788 0.27454 0.28155 0.28506 0.30766 Eigenvalues --- 0.32042 0.32225 0.34006 0.36179 0.41928 Eigenvalues --- 0.48708 0.51035 0.57119 Eigenvectors required to have negative eigenvalues: R6 R15 R16 D77 R20 1 0.61836 0.45024 0.16378 -0.15421 -0.15273 R2 D79 A53 R1 R13 1 0.15111 0.13876 0.13819 -0.13810 -0.13081 Angle between quadratic step and forces= 73.90 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00013061 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62352 0.00004 0.00000 0.00008 0.00008 2.62360 R2 2.66066 -0.00001 0.00000 -0.00003 -0.00003 2.66063 R3 2.05228 0.00000 0.00000 -0.00001 -0.00001 2.05227 R4 2.85366 0.00000 0.00000 0.00002 0.00002 2.85367 R5 2.05833 0.00000 0.00000 0.00001 0.00001 2.05833 R6 4.04825 -0.00002 0.00000 -0.00039 -0.00039 4.04785 R7 2.91503 0.00000 0.00000 -0.00001 -0.00001 2.91502 R8 2.10004 0.00000 0.00000 -0.00001 -0.00001 2.10003 R9 2.08944 0.00000 0.00000 0.00001 0.00001 2.08945 R10 2.85371 0.00000 0.00000 -0.00004 -0.00004 2.85367 R11 2.10004 0.00000 0.00000 -0.00001 -0.00001 2.10003 R12 2.08943 0.00000 0.00000 0.00003 0.00003 2.08945 R13 2.62359 0.00002 0.00000 0.00001 0.00001 2.62360 R14 2.05835 0.00000 0.00000 -0.00002 -0.00002 2.05833 R15 4.04753 -0.00001 0.00000 0.00032 0.00032 4.04785 R16 4.45946 -0.00001 0.00000 -0.00073 -0.00073 4.45873 R17 2.05227 0.00000 0.00000 0.00001 0.00001 2.05227 R18 4.56311 -0.00001 0.00000 -0.00067 -0.00067 4.56243 R19 4.40270 -0.00001 0.00000 -0.00117 -0.00117 4.40153 R20 2.64437 0.00002 0.00000 0.00003 0.00003 2.64440 R21 2.02817 0.00000 0.00000 -0.00005 -0.00005 2.02812 R22 2.66733 0.00000 0.00000 -0.00006 -0.00006 2.66726 R23 2.02811 0.00000 0.00000 0.00002 0.00002 2.02812 R24 2.66722 0.00000 0.00000 0.00004 0.00004 2.66726 R25 2.07331 0.00000 0.00000 0.00001 0.00001 2.07332 R26 2.07465 0.00000 0.00000 0.00000 0.00000 2.07465 R27 2.74587 0.00001 0.00000 0.00003 0.00003 2.74589 R28 2.74592 0.00000 0.00000 -0.00003 -0.00003 2.74589 A1 2.06025 0.00000 0.00000 -0.00001 -0.00001 2.06025 A2 2.10992 0.00000 0.00000 -0.00001 -0.00001 2.10991 A3 2.09694 0.00000 0.00000 0.00002 0.00002 2.09696 A4 2.09447 0.00000 0.00000 0.00002 0.00002 2.09450 A5 2.09658 0.00000 0.00000 -0.00003 -0.00003 2.09655 A6 1.70227 0.00000 0.00000 0.00000 0.00000 1.70227 A7 2.01605 0.00000 0.00000 -0.00003 -0.00003 2.01603 A8 1.66228 0.00000 0.00000 0.00001 0.00001 1.66230 A9 1.71221 0.00000 0.00000 0.00007 0.00007 1.71228 A10 1.96889 0.00000 0.00000 0.00000 0.00000 1.96889 A11 1.87868 0.00000 0.00000 0.00006 0.00006 1.87874 A12 1.93899 0.00000 0.00000 -0.00005 -0.00005 1.93894 A13 1.90599 0.00000 0.00000 0.00006 0.00006 1.90605 A14 1.92718 0.00000 0.00000 -0.00005 -0.00005 1.92713 A15 1.83857 0.00000 0.00000 -0.00002 -0.00002 1.83855 A16 1.96887 0.00000 0.00000 0.00002 0.00002 1.96889 A17 1.90600 0.00000 0.00000 0.00005 0.00005 1.90605 A18 1.92720 0.00000 0.00000 -0.00007 -0.00007 1.92713 A19 1.87873 0.00000 0.00000 0.00001 0.00001 1.87874 A20 1.93897 0.00000 0.00000 -0.00003 -0.00003 1.93894 A21 1.83852 0.00000 0.00000 0.00003 0.00003 1.83855 A22 2.09440 0.00000 0.00000 0.00010 0.00010 2.09450 A23 2.01606 0.00000 0.00000 -0.00003 -0.00003 2.01603 A24 1.66242 0.00000 0.00000 -0.00013 -0.00013 1.66230 A25 1.49362 0.00000 0.00000 -0.00014 -0.00014 1.49348 A26 2.09653 0.00000 0.00000 0.00002 0.00002 2.09655 A27 1.70240 0.00000 0.00000 -0.00013 -0.00013 1.70227 A28 2.16466 0.00000 0.00000 -0.00007 -0.00007 2.16459 A29 1.71223 0.00000 0.00000 0.00005 0.00005 1.71228 A30 2.06023 0.00000 0.00000 0.00001 0.00001 2.06025 A31 2.09697 0.00000 0.00000 -0.00001 -0.00001 2.09696 A32 2.10991 0.00000 0.00000 -0.00001 -0.00001 2.10991 A33 1.69716 0.00000 0.00000 0.00004 0.00004 1.69721 A34 1.88260 0.00000 0.00000 -0.00006 -0.00006 1.88255 A35 1.77891 0.00000 0.00000 -0.00005 -0.00005 1.77887 A36 2.29931 0.00000 0.00000 0.00022 0.00022 2.29954 A37 1.90617 0.00000 0.00000 0.00003 0.00003 1.90620 A38 1.94721 0.00000 0.00000 0.00012 0.00012 1.94733 A39 1.88248 0.00000 0.00000 0.00006 0.00006 1.88255 A40 1.53317 0.00000 0.00000 -0.00003 -0.00003 1.53314 A41 1.77881 0.00000 0.00000 0.00005 0.00005 1.77887 A42 2.29956 0.00000 0.00000 -0.00003 -0.00003 2.29954 A43 1.90623 0.00000 0.00000 -0.00003 -0.00003 1.90620 A44 1.94731 0.00000 0.00000 0.00001 0.00001 1.94733 A45 2.03078 0.00000 0.00000 0.00000 0.00000 2.03079 A46 1.88613 0.00000 0.00000 -0.00002 -0.00002 1.88611 A47 1.88612 0.00000 0.00000 0.00000 0.00000 1.88611 A48 1.89743 0.00000 0.00000 -0.00002 -0.00002 1.89741 A49 1.89739 0.00000 0.00000 0.00002 0.00002 1.89741 A50 1.85871 0.00000 0.00000 0.00002 0.00002 1.85873 A51 0.96160 0.00000 0.00000 0.00021 0.00021 0.96181 A52 1.10941 0.00000 0.00000 0.00023 0.00023 1.10964 A53 1.46430 0.00000 0.00000 0.00052 0.00052 1.46482 A54 1.77844 0.00000 0.00000 0.00045 0.00045 1.77888 A55 1.86976 0.00000 0.00000 0.00001 0.00001 1.86977 A56 1.86977 0.00000 0.00000 0.00001 0.00001 1.86977 D1 0.61843 0.00000 0.00000 -0.00006 -0.00006 0.61837 D2 -2.95047 0.00000 0.00000 -0.00016 -0.00016 -2.95063 D3 -1.13618 0.00000 0.00000 -0.00008 -0.00008 -1.13626 D4 -2.71455 0.00000 0.00000 -0.00007 -0.00007 -2.71462 D5 -0.00026 0.00000 0.00000 -0.00017 -0.00017 -0.00043 D6 1.81404 0.00000 0.00000 -0.00009 -0.00009 1.81394 D7 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D8 2.95173 0.00000 0.00000 -0.00006 -0.00006 2.95167 D9 -2.95163 0.00000 0.00000 -0.00005 -0.00005 -2.95167 D10 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D11 -0.58844 0.00000 0.00000 0.00002 0.00002 -0.58842 D12 1.51545 0.00000 0.00000 0.00013 0.00013 1.51558 D13 -2.76321 0.00000 0.00000 0.00012 0.00012 -2.76308 D14 2.96158 0.00000 0.00000 0.00011 0.00011 2.96169 D15 -1.21771 0.00000 0.00000 0.00023 0.00023 -1.21749 D16 0.78681 0.00000 0.00000 0.00022 0.00022 0.78703 D17 1.18881 0.00000 0.00000 0.00004 0.00004 1.18885 D18 -2.99048 0.00000 0.00000 0.00015 0.00015 -2.99033 D19 -0.98596 0.00000 0.00000 0.00014 0.00014 -0.98582 D20 0.99931 0.00000 0.00000 0.00002 0.00002 0.99933 D21 -2.95431 0.00000 0.00000 0.00000 0.00000 -2.95431 D22 -1.00654 0.00000 0.00000 0.00001 0.00001 -1.00654 D23 -1.11678 0.00000 0.00000 0.00000 0.00000 -1.11678 D24 1.21278 0.00000 0.00000 -0.00003 -0.00003 1.21276 D25 -3.12263 0.00000 0.00000 -0.00002 -0.00002 -3.12265 D26 3.12893 0.00000 0.00000 0.00001 0.00001 3.12894 D27 -0.82469 0.00000 0.00000 -0.00002 -0.00002 -0.82470 D28 1.12308 0.00000 0.00000 -0.00001 -0.00001 1.12307 D29 -0.00012 0.00000 0.00000 0.00012 0.00012 0.00000 D30 2.08814 0.00000 0.00000 0.00017 0.00017 2.08831 D31 -2.18130 0.00000 0.00000 0.00020 0.00020 -2.18111 D32 -2.08831 0.00000 0.00000 0.00000 0.00000 -2.08831 D33 -0.00006 0.00000 0.00000 0.00005 0.00005 0.00000 D34 2.01369 0.00000 0.00000 0.00008 0.00008 2.01377 D35 2.18109 0.00000 0.00000 0.00002 0.00002 2.18111 D36 -2.01384 0.00000 0.00000 0.00007 0.00007 -2.01377 D37 -0.00009 0.00000 0.00000 0.00009 0.00009 0.00000 D38 0.58864 0.00000 0.00000 -0.00022 -0.00022 0.58842 D39 -2.96170 0.00000 0.00000 0.00001 0.00001 -2.96169 D40 -1.18884 0.00000 0.00000 -0.00001 -0.00001 -1.18885 D41 -1.62994 0.00000 0.00000 -0.00007 -0.00007 -1.63001 D42 -1.51529 0.00000 0.00000 -0.00029 -0.00029 -1.51558 D43 1.21755 0.00000 0.00000 -0.00007 -0.00007 1.21749 D44 2.99042 0.00000 0.00000 -0.00008 -0.00008 2.99033 D45 2.54931 0.00000 0.00000 -0.00014 -0.00014 2.54917 D46 2.76340 0.00000 0.00000 -0.00032 -0.00032 2.76308 D47 -0.78694 0.00000 0.00000 -0.00009 -0.00009 -0.78703 D48 0.98592 0.00000 0.00000 -0.00011 -0.00011 0.98582 D49 0.54482 0.00000 0.00000 -0.00017 -0.00017 0.54465 D50 1.64235 0.00000 0.00000 0.00006 0.00006 1.64241 D51 -0.55576 0.00000 0.00000 0.00011 0.00011 -0.55565 D52 -2.58514 0.00000 0.00000 0.00010 0.00010 -2.58504 D53 -0.61856 0.00000 0.00000 0.00020 0.00020 -0.61837 D54 2.71443 0.00000 0.00000 0.00019 0.00019 2.71462 D55 2.95066 0.00000 0.00000 -0.00003 -0.00003 2.95063 D56 0.00046 0.00000 0.00000 -0.00003 -0.00003 0.00043 D57 1.13627 0.00000 0.00000 -0.00001 -0.00001 1.13626 D58 -1.81393 0.00000 0.00000 -0.00001 -0.00001 -1.81394 D59 1.23853 0.00000 0.00000 0.00002 0.00002 1.23855 D60 -1.71167 0.00000 0.00000 0.00001 0.00001 -1.71166 D61 1.11676 0.00000 0.00000 0.00002 0.00002 1.11678 D62 3.12264 0.00000 0.00000 0.00001 0.00001 3.12265 D63 -0.99931 0.00000 0.00000 -0.00003 -0.00003 -0.99933 D64 1.00657 0.00000 0.00000 -0.00004 -0.00004 1.00654 D65 -3.12891 0.00000 0.00000 -0.00003 -0.00003 -3.12894 D66 -1.12304 0.00000 0.00000 -0.00004 -0.00004 -1.12307 D67 -0.28360 0.00000 0.00000 0.00004 0.00004 -0.28356 D68 -2.44022 0.00000 0.00000 0.00005 0.00005 -2.44017 D69 0.39422 0.00000 0.00000 -0.00007 -0.00007 0.39415 D70 0.90278 0.00000 0.00000 -0.00006 -0.00006 0.90272 D71 -0.43999 0.00000 0.00000 -0.00049 -0.00049 -0.44048 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 -1.80765 0.00000 0.00000 0.00000 0.00000 -1.80765 D74 1.91994 0.00000 0.00000 0.00008 0.00008 1.92002 D75 1.80837 0.00000 0.00000 -0.00072 -0.00072 1.80765 D76 0.00072 0.00000 0.00000 -0.00072 -0.00072 0.00000 D77 -2.55487 0.00000 0.00000 -0.00064 -0.00064 -2.55551 D78 -1.92009 0.00000 0.00000 0.00007 0.00007 -1.92002 D79 2.55545 0.00001 0.00000 0.00006 0.00006 2.55552 D80 -0.00015 0.00000 0.00000 0.00015 0.00015 0.00000 D81 -2.29487 0.00000 0.00000 0.00051 0.00051 -2.29436 D82 -1.22482 0.00000 0.00000 0.00079 0.00079 -1.22402 D83 1.44385 0.00000 0.00000 -0.00027 -0.00027 1.44357 D84 2.51390 0.00000 0.00000 0.00001 0.00001 2.51392 D85 -1.89173 0.00000 0.00000 -0.00017 -0.00017 -1.89190 D86 0.09675 0.00000 0.00000 -0.00024 -0.00024 0.09651 D87 2.77795 0.00000 0.00000 0.00042 0.00042 2.77837 D88 1.89181 0.00000 0.00000 0.00009 0.00009 1.89190 D89 -0.09652 0.00000 0.00000 0.00001 0.00001 -0.09651 D90 -2.77846 0.00000 0.00000 0.00008 0.00008 -2.77838 D91 -2.17576 0.00000 0.00000 0.00024 0.00024 -2.17551 D92 1.88869 0.00000 0.00000 0.00026 0.00026 1.88896 D93 -0.15290 0.00000 0.00000 0.00024 0.00024 -0.15266 D94 2.17568 0.00000 0.00000 -0.00017 -0.00017 2.17551 D95 -1.88880 0.00000 0.00000 -0.00016 -0.00016 -1.88896 D96 0.15281 0.00000 0.00000 -0.00015 -0.00015 0.15266 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000729 0.001800 YES RMS Displacement 0.000131 0.001200 YES Predicted change in Energy=-2.284439D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3883 -DE/DX = 0.0 ! ! R2 R(1,6) 1.408 -DE/DX = 0.0 ! ! R3 R(1,7) 1.086 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5101 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0892 -DE/DX = 0.0 ! ! R6 R(2,16) 2.1422 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5426 -DE/DX = 0.0 ! ! R8 R(3,9) 1.1113 -DE/DX = 0.0 ! ! R9 R(3,14) 1.1057 -DE/DX = 0.0 ! ! R10 R(4,5) 1.5101 -DE/DX = 0.0 ! ! R11 R(4,10) 1.1113 -DE/DX = 0.0 ! ! R12 R(4,13) 1.1057 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3883 -DE/DX = 0.0 ! ! R14 R(5,11) 1.0892 -DE/DX = 0.0 ! ! R15 R(5,15) 2.1419 -DE/DX = 0.0 ! ! R16 R(5,18) 2.3598 -DE/DX = 0.0 ! ! R17 R(6,12) 1.086 -DE/DX = 0.0 ! ! R18 R(11,18) 2.4147 -DE/DX = 0.0 ! ! R19 R(13,18) 2.3298 -DE/DX = 0.0 ! ! R20 R(15,16) 1.3993 -DE/DX = 0.0 ! ! R21 R(15,18) 1.0733 -DE/DX = 0.0 ! ! R22 R(15,22) 1.4115 -DE/DX = 0.0 ! ! R23 R(16,19) 1.0732 -DE/DX = 0.0 ! ! R24 R(16,23) 1.4114 -DE/DX = 0.0 ! ! R25 R(17,20) 1.0972 -DE/DX = 0.0 ! ! R26 R(17,21) 1.0979 -DE/DX = 0.0 ! ! R27 R(17,22) 1.4531 -DE/DX = 0.0 ! ! R28 R(17,23) 1.4531 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.0438 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.8897 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.1459 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.0044 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.1253 -DE/DX = 0.0 ! ! A6 A(1,2,16) 97.5327 -DE/DX = 0.0 ! ! A7 A(3,2,8) 115.5114 -DE/DX = 0.0 ! ! A8 A(3,2,16) 95.2417 -DE/DX = 0.0 ! ! A9 A(8,2,16) 98.1023 -DE/DX = 0.0 ! ! A10 A(2,3,4) 112.8091 -DE/DX = 0.0 ! ! A11 A(2,3,9) 107.6403 -DE/DX = 0.0 ! ! A12 A(2,3,14) 111.096 -DE/DX = 0.0 ! ! A13 A(4,3,9) 109.2053 -DE/DX = 0.0 ! ! A14 A(4,3,14) 110.4192 -DE/DX = 0.0 ! ! A15 A(9,3,14) 105.3421 -DE/DX = 0.0 ! ! A16 A(3,4,5) 112.8082 -DE/DX = 0.0 ! ! A17 A(3,4,10) 109.206 -DE/DX = 0.0 ! ! A18 A(3,4,13) 110.4202 -DE/DX = 0.0 ! ! A19 A(5,4,10) 107.6433 -DE/DX = 0.0 ! ! A20 A(5,4,13) 111.0949 -DE/DX = 0.0 ! ! A21 A(10,4,13) 105.3395 -DE/DX = 0.0 ! ! A22 A(4,5,6) 120.0002 -DE/DX = 0.0 ! ! A23 A(4,5,11) 115.5115 -DE/DX = 0.0 ! ! A24 A(4,5,15) 95.2498 -DE/DX = 0.0 ! ! A25 A(4,5,18) 85.5784 -DE/DX = 0.0 ! ! A26 A(6,5,11) 120.1224 -DE/DX = 0.0 ! ! A27 A(6,5,15) 97.5403 -DE/DX = 0.0 ! ! A28 A(6,5,18) 124.0261 -DE/DX = 0.0 ! ! A29 A(11,5,15) 98.1035 -DE/DX = 0.0 ! ! A30 A(1,6,5) 118.0426 -DE/DX = 0.0 ! ! A31 A(1,6,12) 120.1475 -DE/DX = 0.0 ! ! A32 A(5,6,12) 120.8892 -DE/DX = 0.0 ! ! A33 A(4,13,18) 97.2402 -DE/DX = 0.0 ! ! A34 A(5,15,16) 107.8653 -DE/DX = 0.0 ! ! A35 A(5,15,22) 101.9242 -DE/DX = 0.0 ! ! A36 A(16,15,18) 131.7409 -DE/DX = 0.0 ! ! A37 A(16,15,22) 109.2152 -DE/DX = 0.0 ! ! A38 A(18,15,22) 111.5669 -DE/DX = 0.0 ! ! A39 A(2,16,15) 107.8583 -DE/DX = 0.0 ! ! A40 A(2,16,19) 87.8443 -DE/DX = 0.0 ! ! A41 A(2,16,23) 101.9185 -DE/DX = 0.0 ! ! A42 A(15,16,19) 131.7551 -DE/DX = 0.0 ! ! A43 A(15,16,23) 109.2188 -DE/DX = 0.0 ! ! A44 A(19,16,23) 111.5728 -DE/DX = 0.0 ! ! A45 A(20,17,21) 116.3554 -DE/DX = 0.0 ! ! A46 A(20,17,22) 108.0674 -DE/DX = 0.0 ! ! A47 A(20,17,23) 108.0665 -DE/DX = 0.0 ! ! A48 A(21,17,22) 108.7147 -DE/DX = 0.0 ! ! A49 A(21,17,23) 108.7127 -DE/DX = 0.0 ! ! A50 A(22,17,23) 106.4965 -DE/DX = 0.0 ! ! A51 A(5,18,13) 55.0957 -DE/DX = 0.0 ! ! A52 A(11,18,13) 63.5644 -DE/DX = 0.0 ! ! A53 A(11,18,15) 83.8984 -DE/DX = 0.0 ! ! A54 A(13,18,15) 101.8968 -DE/DX = 0.0 ! ! A55 A(15,22,17) 107.1296 -DE/DX = 0.0 ! ! A56 A(16,23,17) 107.1298 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 35.4331 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -169.0496 -DE/DX = 0.0 ! ! D3 D(6,1,2,16) -65.0981 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -155.5321 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -0.0148 -DE/DX = 0.0 ! ! D6 D(7,1,2,16) 103.9367 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0036 -DE/DX = 0.0 ! ! D8 D(2,1,6,12) 169.1217 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) -169.1158 -DE/DX = 0.0 ! ! D10 D(7,1,6,12) 0.0023 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -33.715 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 86.829 -DE/DX = 0.0 ! ! D13 D(1,2,3,14) -158.32 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) 169.6861 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) -69.7698 -DE/DX = 0.0 ! ! D16 D(8,2,3,14) 45.0812 -DE/DX = 0.0 ! ! D17 D(16,2,3,4) 68.1139 -DE/DX = 0.0 ! ! D18 D(16,2,3,9) -171.3421 -DE/DX = 0.0 ! ! D19 D(16,2,3,14) -56.4911 -DE/DX = 0.0 ! ! D20 D(1,2,16,15) 57.2563 -DE/DX = 0.0 ! ! D21 D(1,2,16,19) -169.2695 -DE/DX = 0.0 ! ! D22 D(1,2,16,23) -57.6707 -DE/DX = 0.0 ! ! D23 D(3,2,16,15) -63.9867 -DE/DX = 0.0 ! ! D24 D(3,2,16,19) 69.4875 -DE/DX = 0.0 ! ! D25 D(3,2,16,23) -178.9137 -DE/DX = 0.0 ! ! D26 D(8,2,16,15) 179.2747 -DE/DX = 0.0 ! ! D27 D(8,2,16,19) -47.2511 -DE/DX = 0.0 ! ! D28 D(8,2,16,23) 64.3477 -DE/DX = 0.0 ! ! D29 D(2,3,4,5) -0.0067 -DE/DX = 0.0 ! ! D30 D(2,3,4,10) 119.6413 -DE/DX = 0.0 ! ! D31 D(2,3,4,13) -124.9795 -DE/DX = 0.0 ! ! D32 D(9,3,4,5) -119.6513 -DE/DX = 0.0 ! ! D33 D(9,3,4,10) -0.0032 -DE/DX = 0.0 ! ! D34 D(9,3,4,13) 115.376 -DE/DX = 0.0 ! ! D35 D(14,3,4,5) 124.9674 -DE/DX = 0.0 ! ! D36 D(14,3,4,10) -115.3845 -DE/DX = 0.0 ! ! D37 D(14,3,4,13) -0.0053 -DE/DX = 0.0 ! ! D38 D(3,4,5,6) 33.7265 -DE/DX = 0.0 ! ! D39 D(3,4,5,11) -169.6931 -DE/DX = 0.0 ! ! D40 D(3,4,5,15) -68.1154 -DE/DX = 0.0 ! ! D41 D(3,4,5,18) -93.3889 -DE/DX = 0.0 ! ! D42 D(10,4,5,6) -86.8198 -DE/DX = 0.0 ! ! D43 D(10,4,5,11) 69.7606 -DE/DX = 0.0 ! ! D44 D(10,4,5,15) 171.3383 -DE/DX = 0.0 ! ! D45 D(10,4,5,18) 146.0648 -DE/DX = 0.0 ! ! D46 D(13,4,5,6) 158.3312 -DE/DX = 0.0 ! ! D47 D(13,4,5,11) -45.0884 -DE/DX = 0.0 ! ! D48 D(13,4,5,15) 56.4893 -DE/DX = 0.0 ! ! D49 D(13,4,5,18) 31.2158 -DE/DX = 0.0 ! ! D50 D(3,4,13,18) 94.0998 -DE/DX = 0.0 ! ! D51 D(5,4,13,18) -31.8426 -DE/DX = 0.0 ! ! D52 D(10,4,13,18) -148.1177 -DE/DX = 0.0 ! ! D53 D(4,5,6,1) -35.4412 -DE/DX = 0.0 ! ! D54 D(4,5,6,12) 155.5251 -DE/DX = 0.0 ! ! D55 D(11,5,6,1) 169.0601 -DE/DX = 0.0 ! ! D56 D(11,5,6,12) 0.0264 -DE/DX = 0.0 ! ! D57 D(15,5,6,1) 65.1033 -DE/DX = 0.0 ! ! D58 D(15,5,6,12) -103.9305 -DE/DX = 0.0 ! ! D59 D(18,5,6,1) 70.9624 -DE/DX = 0.0 ! ! D60 D(18,5,6,12) -98.0713 -DE/DX = 0.0 ! ! D61 D(4,5,15,16) 63.9859 -DE/DX = 0.0 ! ! D62 D(4,5,15,22) 178.9142 -DE/DX = 0.0 ! ! D63 D(6,5,15,16) -57.256 -DE/DX = 0.0 ! ! D64 D(6,5,15,22) 57.6723 -DE/DX = 0.0 ! ! D65 D(11,5,15,16) -179.2736 -DE/DX = 0.0 ! ! D66 D(11,5,15,22) -64.3453 -DE/DX = 0.0 ! ! D67 D(4,5,18,13) -16.2488 -DE/DX = 0.0 ! ! D68 D(6,5,18,13) -139.8145 -DE/DX = 0.0 ! ! D69 D(4,13,18,5) 22.5869 -DE/DX = 0.0 ! ! D70 D(4,13,18,11) 51.7255 -DE/DX = 0.0 ! ! D71 D(4,13,18,15) -25.2098 -DE/DX = 0.0 ! ! D72 D(5,15,16,2) -0.0001 -DE/DX = 0.0 ! ! D73 D(5,15,16,19) -103.5705 -DE/DX = 0.0 ! ! D74 D(5,15,16,23) 110.0045 -DE/DX = 0.0 ! ! D75 D(18,15,16,2) 103.6118 -DE/DX = 0.0 ! ! D76 D(18,15,16,19) 0.0414 -DE/DX = 0.0 ! ! D77 D(18,15,16,23) -146.3835 -DE/DX = 0.0 ! ! D78 D(22,15,16,2) -110.0131 -DE/DX = 0.0 ! ! D79 D(22,15,16,19) 146.4166 -DE/DX = 0.0 ! ! D80 D(22,15,16,23) -0.0084 -DE/DX = 0.0 ! ! D81 D(16,15,18,11) -131.4863 -DE/DX = 0.0 ! ! D82 D(16,15,18,13) -70.1767 -DE/DX = 0.0 ! ! D83 D(22,15,18,11) 82.7265 -DE/DX = 0.0 ! ! D84 D(22,15,18,13) 144.036 -DE/DX = 0.0 ! ! D85 D(5,15,22,17) -108.3882 -DE/DX = 0.0 ! ! D86 D(16,15,22,17) 5.5434 -DE/DX = 0.0 ! ! D87 D(18,15,22,17) 159.1651 -DE/DX = 0.0 ! ! D88 D(2,16,23,17) 108.3925 -DE/DX = 0.0 ! ! D89 D(15,16,23,17) -5.5299 -DE/DX = 0.0 ! ! D90 D(19,16,23,17) -159.194 -DE/DX = 0.0 ! ! D91 D(20,17,22,15) -124.6617 -DE/DX = 0.0 ! ! D92 D(21,17,22,15) 108.2142 -DE/DX = 0.0 ! ! D93 D(23,17,22,15) -8.7606 -DE/DX = 0.0 ! ! D94 D(20,17,23,16) 124.6573 -DE/DX = 0.0 ! ! D95 D(21,17,23,16) -108.2205 -DE/DX = 0.0 ! ! 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IT CAN BE A WONDERFUL METHOD FOR CREATING THE ILLUSION OF PROGRESS WHILE PRODUCING CONFUSION, INEFFICIENCY, AND DEMORALIZATION. -- PETRONIUS ARBITER, 210 B.C. Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 15 18:09:06 2017.