Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8388. 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 09-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extr a-part 2\product opt TS pm6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.75479 -1.52935 0.01946 C 1.10001 -0.71555 1.08424 C 0.67187 0.64552 0.639 C 1.70279 1.56854 0.09402 C 2.87867 0.73261 -0.46259 C 2.41068 -0.61531 -1.04365 H 2.51111 -2.20879 0.45599 H 1.26973 2.20285 -0.70395 H 3.4112 1.30971 -1.23897 H 3.26561 -1.13919 -1.50598 C -1.75472 -1.52934 0.01931 C -2.41101 -0.61525 -1.04353 C -2.87872 0.7327 -0.46231 C -1.70261 1.56857 0.09389 C -0.67173 0.64551 0.63893 C -1.09999 -0.71559 1.08415 H -2.51078 -2.20909 0.45581 H -1.68343 -0.42382 -1.8557 H -3.41149 1.30982 -1.23852 H -1.26957 2.20261 -0.70431 H -2.06418 2.26398 0.87583 H -3.61057 0.54648 0.34659 H -3.26614 -1.1391 -1.50552 H -1.00191 -2.1856 -0.47177 H 1.00209 -2.18591 -0.47137 H 1.68279 -0.42383 -1.85553 H 3.61078 0.54635 0.34606 H 2.06463 2.26368 0.87608 H -1.35574 -0.88426 2.11484 H 1.35561 -0.88428 2.11496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4916 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5479 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.1064 calculate D2E/DX2 analytically ! ! R4 R(1,25) 1.1129 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4947 calculate D2E/DX2 analytically ! ! R6 R(2,16) 2.2 calculate D2E/DX2 analytically ! ! R7 R(2,30) 1.0753 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.4872 calculate D2E/DX2 analytically ! ! R9 R(3,15) 1.3436 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.5464 calculate D2E/DX2 analytically ! ! R11 R(4,8) 1.1075 calculate D2E/DX2 analytically ! ! R12 R(4,28) 1.1071 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.5406 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.1043 calculate D2E/DX2 analytically ! ! R15 R(5,27) 1.1066 calculate D2E/DX2 analytically ! ! R16 R(6,10) 1.1041 calculate D2E/DX2 analytically ! ! R17 R(6,26) 1.1071 calculate D2E/DX2 analytically ! ! R18 R(11,12) 1.5479 calculate D2E/DX2 analytically ! ! R19 R(11,16) 1.4916 calculate D2E/DX2 analytically ! ! R20 R(11,17) 1.1064 calculate D2E/DX2 analytically ! ! R21 R(11,24) 1.1129 calculate D2E/DX2 analytically ! ! R22 R(12,13) 1.5406 calculate D2E/DX2 analytically ! ! R23 R(12,18) 1.1071 calculate D2E/DX2 analytically ! ! R24 R(12,23) 1.1041 calculate D2E/DX2 analytically ! ! R25 R(13,14) 1.5464 calculate D2E/DX2 analytically ! ! R26 R(13,19) 1.1043 calculate D2E/DX2 analytically ! ! R27 R(13,22) 1.1066 calculate D2E/DX2 analytically ! ! R28 R(14,15) 1.4872 calculate D2E/DX2 analytically ! ! R29 R(14,20) 1.1075 calculate D2E/DX2 analytically ! ! R30 R(14,21) 1.1071 calculate D2E/DX2 analytically ! ! R31 R(15,16) 1.4947 calculate D2E/DX2 analytically ! ! R32 R(16,29) 1.0753 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 110.7404 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 110.6992 calculate D2E/DX2 analytically ! ! A3 A(2,1,25) 109.8658 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 110.1175 calculate D2E/DX2 analytically ! ! A5 A(6,1,25) 109.3941 calculate D2E/DX2 analytically ! ! A6 A(7,1,25) 105.9053 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 114.2002 calculate D2E/DX2 analytically ! ! A8 A(1,2,16) 116.0368 calculate D2E/DX2 analytically ! ! A9 A(1,2,30) 119.6262 calculate D2E/DX2 analytically ! ! A10 A(3,2,16) 73.3547 calculate D2E/DX2 analytically ! ! A11 A(3,2,30) 119.7703 calculate D2E/DX2 analytically ! ! A12 A(16,2,30) 103.7532 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 118.4086 calculate D2E/DX2 analytically ! ! A14 A(2,3,15) 106.6464 calculate D2E/DX2 analytically ! ! A15 A(4,3,15) 133.8821 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 108.8753 calculate D2E/DX2 analytically ! ! A17 A(3,4,8) 110.3911 calculate D2E/DX2 analytically ! ! A18 A(3,4,28) 110.9397 calculate D2E/DX2 analytically ! ! A19 A(5,4,8) 110.3401 calculate D2E/DX2 analytically ! ! A20 A(5,4,28) 110.191 calculate D2E/DX2 analytically ! ! A21 A(8,4,28) 106.0888 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 112.1928 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 109.7103 calculate D2E/DX2 analytically ! ! A24 A(4,5,27) 109.3312 calculate D2E/DX2 analytically ! ! A25 A(6,5,9) 109.7889 calculate D2E/DX2 analytically ! ! A26 A(6,5,27) 109.2267 calculate D2E/DX2 analytically ! ! A27 A(9,5,27) 106.421 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 112.7266 calculate D2E/DX2 analytically ! ! A29 A(1,6,10) 109.6038 calculate D2E/DX2 analytically ! ! A30 A(1,6,26) 109.0994 calculate D2E/DX2 analytically ! ! A31 A(5,6,10) 109.7455 calculate D2E/DX2 analytically ! ! A32 A(5,6,26) 108.965 calculate D2E/DX2 analytically ! ! A33 A(10,6,26) 106.5038 calculate D2E/DX2 analytically ! ! A34 A(12,11,16) 110.7402 calculate D2E/DX2 analytically ! ! A35 A(12,11,17) 110.1187 calculate D2E/DX2 analytically ! ! A36 A(12,11,24) 109.3933 calculate D2E/DX2 analytically ! ! A37 A(16,11,17) 110.7006 calculate D2E/DX2 analytically ! ! A38 A(16,11,24) 109.8651 calculate D2E/DX2 analytically ! ! A39 A(17,11,24) 105.9043 calculate D2E/DX2 analytically ! ! A40 A(11,12,13) 112.7287 calculate D2E/DX2 analytically ! ! A41 A(11,12,18) 109.0992 calculate D2E/DX2 analytically ! ! A42 A(11,12,23) 109.6033 calculate D2E/DX2 analytically ! ! A43 A(13,12,18) 108.9647 calculate D2E/DX2 analytically ! ! A44 A(13,12,23) 109.7449 calculate D2E/DX2 analytically ! ! A45 A(18,12,23) 106.5032 calculate D2E/DX2 analytically ! ! A46 A(12,13,14) 112.193 calculate D2E/DX2 analytically ! ! A47 A(12,13,19) 109.7891 calculate D2E/DX2 analytically ! ! A48 A(12,13,22) 109.2266 calculate D2E/DX2 analytically ! ! A49 A(14,13,19) 109.7105 calculate D2E/DX2 analytically ! ! A50 A(14,13,22) 109.3312 calculate D2E/DX2 analytically ! ! A51 A(19,13,22) 106.4206 calculate D2E/DX2 analytically ! ! A52 A(13,14,15) 108.8756 calculate D2E/DX2 analytically ! ! A53 A(13,14,20) 110.3398 calculate D2E/DX2 analytically ! ! A54 A(13,14,21) 110.1917 calculate D2E/DX2 analytically ! ! A55 A(15,14,20) 110.3904 calculate D2E/DX2 analytically ! ! A56 A(15,14,21) 110.94 calculate D2E/DX2 analytically ! ! A57 A(20,14,21) 106.0886 calculate D2E/DX2 analytically ! ! A58 A(3,15,14) 133.8823 calculate D2E/DX2 analytically ! ! A59 A(3,15,16) 106.6483 calculate D2E/DX2 analytically ! ! A60 A(14,15,16) 118.4074 calculate D2E/DX2 analytically ! ! A61 A(2,16,11) 116.0397 calculate D2E/DX2 analytically ! ! A62 A(2,16,15) 73.3507 calculate D2E/DX2 analytically ! ! A63 A(2,16,29) 103.7578 calculate D2E/DX2 analytically ! ! A64 A(11,16,15) 114.1997 calculate D2E/DX2 analytically ! ! A65 A(11,16,29) 119.6252 calculate D2E/DX2 analytically ! ! A66 A(15,16,29) 119.7693 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 26.0864 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,16) 108.619 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,30) -125.7752 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) 148.5146 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,16) -128.9528 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,30) -3.3471 calculate D2E/DX2 analytically ! ! D7 D(25,1,2,3) -94.8686 calculate D2E/DX2 analytically ! ! D8 D(25,1,2,16) -12.3359 calculate D2E/DX2 analytically ! ! D9 D(25,1,2,30) 113.2698 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 29.5935 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,10) 152.1409 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,26) -91.5986 calculate D2E/DX2 analytically ! ! D13 D(7,1,6,5) -93.1731 calculate D2E/DX2 analytically ! ! D14 D(7,1,6,10) 29.3742 calculate D2E/DX2 analytically ! ! D15 D(7,1,6,26) 145.6348 calculate D2E/DX2 analytically ! ! D16 D(25,1,6,5) 150.8275 calculate D2E/DX2 analytically ! ! D17 D(25,1,6,10) -86.6251 calculate D2E/DX2 analytically ! ! D18 D(25,1,6,26) 29.6354 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) -58.239 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,15) 111.5869 calculate D2E/DX2 analytically ! ! D21 D(16,2,3,4) -169.8266 calculate D2E/DX2 analytically ! ! D22 D(16,2,3,15) -0.0006 calculate D2E/DX2 analytically ! ! D23 D(30,2,3,4) 93.5786 calculate D2E/DX2 analytically ! ! D24 D(30,2,3,15) -96.5955 calculate D2E/DX2 analytically ! ! D25 D(1,2,16,11) -0.0021 calculate D2E/DX2 analytically ! ! D26 D(1,2,16,15) -109.2758 calculate D2E/DX2 analytically ! ! D27 D(1,2,16,29) 133.3163 calculate D2E/DX2 analytically ! ! D28 D(3,2,16,11) 109.2743 calculate D2E/DX2 analytically ! ! D29 D(3,2,16,15) 0.0006 calculate D2E/DX2 analytically ! ! D30 D(3,2,16,29) -117.4074 calculate D2E/DX2 analytically ! ! D31 D(30,2,16,11) -133.3153 calculate D2E/DX2 analytically ! ! D32 D(30,2,16,15) 117.411 calculate D2E/DX2 analytically ! ! D33 D(30,2,16,29) 0.003 calculate D2E/DX2 analytically ! ! D34 D(2,3,4,5) 24.596 calculate D2E/DX2 analytically ! ! D35 D(2,3,4,8) 145.8608 calculate D2E/DX2 analytically ! ! D36 D(2,3,4,28) -96.8294 calculate D2E/DX2 analytically ! ! D37 D(15,3,4,5) -141.8241 calculate D2E/DX2 analytically ! ! D38 D(15,3,4,8) -20.5593 calculate D2E/DX2 analytically ! ! D39 D(15,3,4,28) 96.7505 calculate D2E/DX2 analytically ! ! D40 D(2,3,15,14) -167.5557 calculate D2E/DX2 analytically ! ! D41 D(2,3,15,16) 0.0009 calculate D2E/DX2 analytically ! ! D42 D(4,3,15,14) -0.004 calculate D2E/DX2 analytically ! ! D43 D(4,3,15,16) 167.5526 calculate D2E/DX2 analytically ! ! D44 D(3,4,5,6) 32.6637 calculate D2E/DX2 analytically ! ! D45 D(3,4,5,9) 154.9771 calculate D2E/DX2 analytically ! ! D46 D(3,4,5,27) -88.6695 calculate D2E/DX2 analytically ! ! D47 D(8,4,5,6) -88.6322 calculate D2E/DX2 analytically ! ! D48 D(8,4,5,9) 33.6811 calculate D2E/DX2 analytically ! ! D49 D(8,4,5,27) 150.0346 calculate D2E/DX2 analytically ! ! D50 D(28,4,5,6) 154.5448 calculate D2E/DX2 analytically ! ! D51 D(28,4,5,9) -83.1419 calculate D2E/DX2 analytically ! ! D52 D(28,4,5,27) 33.2116 calculate D2E/DX2 analytically ! ! D53 D(4,5,6,1) -62.3638 calculate D2E/DX2 analytically ! ! D54 D(4,5,6,10) 175.1684 calculate D2E/DX2 analytically ! ! D55 D(4,5,6,26) 58.9049 calculate D2E/DX2 analytically ! ! D56 D(9,5,6,1) 175.3676 calculate D2E/DX2 analytically ! ! D57 D(9,5,6,10) 52.8997 calculate D2E/DX2 analytically ! ! D58 D(9,5,6,26) -63.3638 calculate D2E/DX2 analytically ! ! D59 D(27,5,6,1) 59.0294 calculate D2E/DX2 analytically ! ! D60 D(27,5,6,10) -63.4384 calculate D2E/DX2 analytically ! ! D61 D(27,5,6,26) -179.702 calculate D2E/DX2 analytically ! ! D62 D(16,11,12,13) -29.5694 calculate D2E/DX2 analytically ! ! D63 D(16,11,12,18) 91.6236 calculate D2E/DX2 analytically ! ! D64 D(16,11,12,23) -152.1171 calculate D2E/DX2 analytically ! ! D65 D(17,11,12,13) 93.1998 calculate D2E/DX2 analytically ! ! D66 D(17,11,12,18) -145.6073 calculate D2E/DX2 analytically ! ! D67 D(17,11,12,23) -29.348 calculate D2E/DX2 analytically ! ! D68 D(24,11,12,13) -150.8018 calculate D2E/DX2 analytically ! ! D69 D(24,11,12,18) -29.6089 calculate D2E/DX2 analytically ! ! D70 D(24,11,12,23) 86.6505 calculate D2E/DX2 analytically ! ! D71 D(12,11,16,2) -108.6389 calculate D2E/DX2 analytically ! ! D72 D(12,11,16,15) -26.11 calculate D2E/DX2 analytically ! ! D73 D(12,11,16,29) 125.7463 calculate D2E/DX2 analytically ! ! D74 D(17,11,16,2) 128.9305 calculate D2E/DX2 analytically ! ! D75 D(17,11,16,15) -148.5406 calculate D2E/DX2 analytically ! ! D76 D(17,11,16,29) 3.3158 calculate D2E/DX2 analytically ! ! D77 D(24,11,16,2) 12.3145 calculate D2E/DX2 analytically ! ! D78 D(24,11,16,15) 94.8434 calculate D2E/DX2 analytically ! ! D79 D(24,11,16,29) -113.3003 calculate D2E/DX2 analytically ! ! D80 D(11,12,13,14) 62.3609 calculate D2E/DX2 analytically ! ! D81 D(11,12,13,19) -175.37 calculate D2E/DX2 analytically ! ! D82 D(11,12,13,22) -59.0323 calculate D2E/DX2 analytically ! ! D83 D(18,12,13,14) -58.9086 calculate D2E/DX2 analytically ! ! D84 D(18,12,13,19) 63.3606 calculate D2E/DX2 analytically ! ! D85 D(18,12,13,22) 179.6982 calculate D2E/DX2 analytically ! ! D86 D(23,12,13,14) -175.1708 calculate D2E/DX2 analytically ! ! D87 D(23,12,13,19) -52.9017 calculate D2E/DX2 analytically ! ! D88 D(23,12,13,22) 63.436 calculate D2E/DX2 analytically ! ! D89 D(12,13,14,15) -32.6815 calculate D2E/DX2 analytically ! ! D90 D(12,13,14,20) 88.6135 calculate D2E/DX2 analytically ! ! D91 D(12,13,14,21) -154.5636 calculate D2E/DX2 analytically ! ! D92 D(19,13,14,15) -154.9953 calculate D2E/DX2 analytically ! ! D93 D(19,13,14,20) -33.7003 calculate D2E/DX2 analytically ! ! D94 D(19,13,14,21) 83.1226 calculate D2E/DX2 analytically ! ! D95 D(22,13,14,15) 88.6517 calculate D2E/DX2 analytically ! ! D96 D(22,13,14,20) -150.0533 calculate D2E/DX2 analytically ! ! D97 D(22,13,14,21) -33.2304 calculate D2E/DX2 analytically ! ! D98 D(13,14,15,3) 141.8501 calculate D2E/DX2 analytically ! ! D99 D(13,14,15,16) -24.5758 calculate D2E/DX2 analytically ! ! D100 D(20,14,15,3) 20.5859 calculate D2E/DX2 analytically ! ! D101 D(20,14,15,16) -145.8399 calculate D2E/DX2 analytically ! ! D102 D(21,14,15,3) -96.7233 calculate D2E/DX2 analytically ! ! D103 D(21,14,15,16) 96.8509 calculate D2E/DX2 analytically ! ! D104 D(3,15,16,2) -0.0006 calculate D2E/DX2 analytically ! ! D105 D(3,15,16,11) -111.5901 calculate D2E/DX2 analytically ! ! D106 D(3,15,16,29) 96.5976 calculate D2E/DX2 analytically ! ! D107 D(14,15,16,2) 169.8295 calculate D2E/DX2 analytically ! ! D108 D(14,15,16,11) 58.24 calculate D2E/DX2 analytically ! ! D109 D(14,15,16,29) -93.5723 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 180 maximum allowed number of steps= 180. 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 1.754786 -1.529345 0.019455 2 6 0 1.100014 -0.715551 1.084236 3 6 0 0.671867 0.645515 0.639000 4 6 0 1.702793 1.568539 0.094020 5 6 0 2.878672 0.732609 -0.462589 6 6 0 2.410683 -0.615306 -1.043647 7 1 0 2.511107 -2.208786 0.455990 8 1 0 1.269731 2.202854 -0.703949 9 1 0 3.411197 1.309705 -1.238972 10 1 0 3.265614 -1.139185 -1.505976 11 6 0 -1.754718 -1.529342 0.019310 12 6 0 -2.411005 -0.615253 -1.043528 13 6 0 -2.878724 0.732698 -0.462314 14 6 0 -1.702607 1.568572 0.093894 15 6 0 -0.671730 0.645513 0.638925 16 6 0 -1.099986 -0.715585 1.084148 17 1 0 -2.510780 -2.209091 0.455810 18 1 0 -1.683432 -0.423815 -1.855702 19 1 0 -3.411490 1.309820 -1.238515 20 1 0 -1.269569 2.202611 -0.704313 21 1 0 -2.064183 2.263979 0.875834 22 1 0 -3.610565 0.546479 0.346585 23 1 0 -3.266140 -1.139099 -1.505523 24 1 0 -1.001911 -2.185600 -0.471768 25 1 0 1.002086 -2.185905 -0.471374 26 1 0 1.682793 -0.423831 -1.855528 27 1 0 3.610776 0.546347 0.346058 28 1 0 2.064627 2.263681 0.876077 29 1 0 -1.355742 -0.884263 2.114844 30 1 0 1.355609 -0.884278 2.114959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491558 0.000000 3 C 2.507302 1.494672 0.000000 4 C 3.099217 2.561433 1.487207 0.000000 5 C 2.571366 2.766489 2.468010 1.546378 0.000000 6 C 1.547855 2.501157 2.728452 2.562142 1.540622 7 H 1.106447 2.148401 3.400490 3.879765 3.103336 8 H 3.832480 3.426879 2.141555 1.107544 2.192844 9 H 3.519594 3.852340 3.387013 2.182317 1.104261 10 H 2.182147 3.402718 3.809672 3.512003 2.177612 11 C 3.509504 3.153699 3.316977 4.642933 5.178509 12 C 4.395374 4.106665 3.731559 4.794403 5.489527 13 C 5.178644 4.507726 3.718493 4.690249 5.757396 14 C 4.642865 3.748690 2.605245 3.405400 4.690056 15 C 3.316886 2.278129 1.343597 2.605237 3.718370 16 C 3.153649 2.200000 2.278204 3.748753 4.507702 17 H 4.341372 3.957703 4.279203 5.670589 6.208321 18 H 4.069368 4.059054 3.593666 4.386047 4.908245 19 H 6.027749 5.463604 4.543145 5.291359 6.364069 20 H 4.857783 4.162872 2.828111 3.142343 4.407634 21 H 5.450433 4.351227 3.187709 3.909601 5.344931 22 H 5.762209 4.932180 4.293546 5.416657 6.542141 23 H 5.261896 5.094070 4.826150 5.880488 6.507666 24 H 2.875995 3.000047 3.471390 4.661448 4.855404 25 H 1.112898 2.142768 3.059234 3.860895 3.469780 26 H 2.177821 3.011137 2.896229 2.787593 2.169737 27 H 2.803545 2.905378 2.955137 2.179174 1.106607 28 H 3.900878 3.138412 2.148126 1.107140 2.190634 29 H 3.805545 2.668587 2.937607 4.410737 5.214182 30 H 2.228585 1.075262 2.232986 3.197037 3.402616 6 7 8 9 10 6 C 0.000000 7 H 2.190474 0.000000 8 H 3.059280 4.727477 0.000000 9 H 2.178267 4.007847 2.381143 0.000000 10 H 1.104131 2.358524 3.974421 2.467701 0.000000 11 C 4.394986 4.341612 4.857950 6.027449 5.261412 12 C 4.821688 5.386566 4.648103 6.135283 5.719473 13 C 5.489343 6.208534 4.407882 6.363901 6.507385 14 C 4.794004 5.670532 3.142238 5.290986 5.880030 15 C 3.731217 4.279128 2.828055 4.542900 4.825808 16 C 4.106381 3.957805 4.162948 5.463466 5.093785 17 H 5.386030 5.021887 5.924742 7.093943 6.193548 18 H 4.178263 5.111184 4.116685 5.416705 5.012696 19 H 6.135290 7.094300 4.795529 6.822687 7.117084 20 H 4.647586 5.924545 2.539300 4.795072 5.690180 21 H 5.656776 6.412112 3.689774 5.946665 6.757313 22 H 6.287918 6.714039 5.259704 7.238898 7.318148 23 H 5.719616 6.194219 5.690808 7.117199 6.531754 24 H 3.799825 3.633534 4.946998 5.681662 4.514016 25 H 2.185960 1.771347 4.403059 4.314199 2.699923 26 H 1.107085 3.035669 2.897625 2.524415 1.771790 27 H 2.172773 2.968521 3.054017 1.770556 2.527881 28 H 3.477594 4.514286 1.769758 2.682677 4.323892 29 H 4.922841 4.411199 4.936496 6.227783 5.876415 30 H 3.341006 2.416956 4.181387 4.504204 4.101740 11 12 13 14 15 11 C 0.000000 12 C 1.547868 0.000000 13 C 2.571415 1.540631 0.000000 14 C 3.099250 2.562157 1.546384 0.000000 15 C 2.507345 2.728600 2.468026 1.487214 0.000000 16 C 1.491561 2.501168 2.766401 2.561470 1.494729 17 H 1.106445 2.190500 3.103620 3.880060 3.400647 18 H 2.177830 1.107085 2.169741 2.787633 2.896579 19 H 3.519639 2.178278 1.104263 2.182326 3.387089 20 H 3.832293 3.059134 2.192849 1.107548 2.141554 21 H 3.901113 3.477673 2.190648 1.107140 2.148135 22 H 2.803624 2.172782 1.106610 2.179181 2.954999 23 H 2.182155 1.104133 2.177613 3.512015 3.809785 24 H 1.112902 2.185965 3.469723 3.860668 3.059062 25 H 2.876076 3.800460 4.855822 4.661651 3.471506 26 H 4.068618 4.177938 4.907753 4.385299 3.592989 27 H 5.762272 6.288252 6.542309 5.416694 4.293654 28 H 5.450548 5.657245 5.345271 3.909864 3.187845 29 H 2.228581 3.340847 3.402320 3.197023 2.233030 30 H 3.805521 4.922986 5.214070 4.410653 2.937523 16 17 18 19 20 16 C 0.000000 17 H 2.148420 0.000000 18 H 3.011355 3.035589 0.000000 19 H 3.852282 4.008086 2.524400 0.000000 20 H 3.426838 4.727537 2.897429 2.381234 0.000000 21 H 3.138610 4.514889 3.851038 2.682560 1.769758 22 H 2.905135 2.968943 3.083080 1.770554 3.054083 23 H 3.402644 2.358448 1.771785 2.467716 3.974325 24 H 2.142764 1.771338 2.341715 4.314155 4.402512 25 H 3.000033 3.633240 3.497618 5.682275 4.947095 26 H 4.058408 5.110332 3.366225 5.416454 4.115815 27 H 4.932396 6.714010 5.815290 7.239198 5.259682 28 H 4.351333 6.412228 5.360336 5.947202 3.690288 29 H 1.075266 2.416956 4.010565 4.503900 4.181371 30 H 2.668516 4.410994 5.021349 6.227767 4.936470 21 22 23 24 25 21 H 0.000000 22 H 2.370909 0.000000 23 H 4.323945 2.527866 0.000000 24 H 4.768984 3.865105 2.700101 0.000000 25 H 5.569420 5.423240 4.514756 2.003997 0.000000 26 H 5.359523 5.814675 5.012589 3.496607 2.341826 27 H 5.952821 7.221341 7.318542 5.423030 3.865056 28 H 4.128810 5.952894 6.757811 5.569241 4.769008 29 H 3.456655 3.202810 4.101417 2.917059 3.733919 30 H 4.810606 5.462334 5.876512 3.733965 2.916904 26 27 28 29 30 26 H 0.000000 27 H 3.083074 0.000000 28 H 3.850998 2.370808 0.000000 29 H 5.020811 5.462742 4.810719 0.000000 30 H 4.010465 3.203354 3.456469 2.711351 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 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 -1.754786 -1.529345 -0.019455 2 6 0 -1.100014 -0.715551 -1.084236 3 6 0 -0.671867 0.645515 -0.639000 4 6 0 -1.702793 1.568539 -0.094020 5 6 0 -2.878672 0.732609 0.462589 6 6 0 -2.410683 -0.615306 1.043647 7 1 0 -2.511107 -2.208786 -0.455990 8 1 0 -1.269731 2.202854 0.703949 9 1 0 -3.411197 1.309705 1.238972 10 1 0 -3.265614 -1.139185 1.505976 11 6 0 1.754718 -1.529342 -0.019310 12 6 0 2.411005 -0.615253 1.043528 13 6 0 2.878724 0.732698 0.462314 14 6 0 1.702607 1.568572 -0.093894 15 6 0 0.671730 0.645513 -0.638925 16 6 0 1.099986 -0.715585 -1.084148 17 1 0 2.510780 -2.209091 -0.455810 18 1 0 1.683432 -0.423815 1.855702 19 1 0 3.411490 1.309820 1.238515 20 1 0 1.269569 2.202611 0.704313 21 1 0 2.064183 2.263979 -0.875834 22 1 0 3.610565 0.546479 -0.346585 23 1 0 3.266140 -1.139099 1.505523 24 1 0 1.001911 -2.185600 0.471768 25 1 0 -1.002086 -2.185905 0.471374 26 1 0 -1.682793 -0.423831 1.855528 27 1 0 -3.610776 0.546347 -0.346058 28 1 0 -2.064627 2.263681 -0.876077 29 1 0 1.355742 -0.884263 -2.114844 30 1 0 -1.355609 -0.884278 -2.114959 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6607827 0.6964743 0.6041050 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -3.316065127314 -2.890043217974 -0.036764684906 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 -2.078725302116 -1.352195482262 -2.048909166406 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -1.269644617591 1.219846471946 -1.207535061905 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 -3.217812346325 2.964109129276 -0.177672114005 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 -5.439901689240 1.384430457968 0.874166459095 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 -4.555530754884 -1.162759780232 1.972206946417 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 -4.745304740731 -4.174000570353 -0.861696282325 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 -2.399443716543 4.162790726287 1.330270758528 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 -6.446228051553 2.474983893354 2.341317703323 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 -6.171116249703 -2.152747547964 2.845882139708 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 C11 Shell 11 SP 6 bf 29 - 32 3.315936294953 -2.890037832196 -0.036490674617 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 C12 Shell 12 SP 6 bf 33 - 36 4.556139063341 -1.162660014109 1.971982069007 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 C13 Shell 13 SP 6 bf 37 - 40 5.439999989338 1.384598178671 0.873646784408 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 C14 Shell 14 SP 6 bf 41 - 44 3.217461026606 2.964171215245 -0.177434008512 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 C15 Shell 15 SP 6 bf 45 - 48 1.269385745376 1.219842583995 -1.207393332445 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 49 - 52 2.078672190229 -1.352259910606 -2.048742870507 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H17 Shell 17 S 6 bf 53 - 53 4.744686359543 -4.174577342353 -0.861356131621 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H18 Shell 18 S 6 bf 54 - 54 3.181225367118 -0.800894563929 3.506768501257 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 55 - 55 6.446781868855 2.475200660912 2.340454098480 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 56 - 56 2.399137852674 4.162331317782 1.330958618840 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 57 - 57 3.900740698986 4.278299966938 -1.655086460861 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 H22 Shell 22 S 6 bf 58 - 58 6.822979037118 1.032695208833 -0.654950794757 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H23 Shell 23 S 6 bf 59 - 59 6.172109977684 -2.152585558971 2.845026093770 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 H24 Shell 24 S 6 bf 60 - 60 1.893337181039 -4.130185663920 0.891512255268 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 H25 Shell 25 S 6 bf 61 - 61 -1.893668320110 -4.130761868563 0.890767703172 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 H26 Shell 26 S 6 bf 62 - 62 -3.180017984556 -0.800924527716 3.506439688910 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 H27 Shell 27 S 6 bf 63 - 63 -6.823377765071 1.032446348124 -0.653954909085 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 H28 Shell 28 S 6 bf 64 - 64 -3.901579455758 4.277737161961 -1.655545664311 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 H29 Shell 29 S 6 bf 65 - 65 2.561980973450 -1.671015155902 -3.996476036767 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 H30 Shell 30 S 6 bf 66 - 66 -2.561729866676 -1.671043282846 -3.996693355273 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.9430537241 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= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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) = 0.751487803125E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 1.0017 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 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=111111111111111111111111111111 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=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.27D-03 Max=6.62D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.47D-04 Max=9.94D-03 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.15D-04 Max=5.11D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=6.41D-05 Max=1.25D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.60D-05 Max=2.23D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=3.30D-06 Max=4.48D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=6.72D-07 Max=1.05D-05 NDo= 93 LinEq1: Iter= 7 NonCon= 90 RMS=1.21D-07 Max=1.29D-06 NDo= 93 LinEq1: Iter= 8 NonCon= 16 RMS=1.77D-08 Max=2.00D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=2.52D-09 Max=2.45D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 9 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) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.08876 -1.05615 -0.97776 -0.96265 -0.93244 Alpha occ. eigenvalues -- -0.87073 -0.81017 -0.79268 -0.74478 -0.71621 Alpha occ. eigenvalues -- -0.66163 -0.60564 -0.59910 -0.59709 -0.57472 Alpha occ. eigenvalues -- -0.55906 -0.52079 -0.51646 -0.50662 -0.49150 Alpha occ. eigenvalues -- -0.47906 -0.46293 -0.45926 -0.45693 -0.43962 Alpha occ. eigenvalues -- -0.43764 -0.43276 -0.42762 -0.41157 -0.40132 Alpha occ. eigenvalues -- -0.38754 -0.32685 -0.28485 Alpha virt. eigenvalues -- 0.02335 0.06096 0.14861 0.15231 0.15759 Alpha virt. eigenvalues -- 0.15887 0.16378 0.16479 0.16848 0.18053 Alpha virt. eigenvalues -- 0.18497 0.18703 0.20214 0.20504 0.20757 Alpha virt. eigenvalues -- 0.21187 0.21209 0.21459 0.22494 0.22631 Alpha virt. eigenvalues -- 0.22703 0.22987 0.23410 0.23657 0.23840 Alpha virt. eigenvalues -- 0.24214 0.24225 0.24230 0.24372 0.24553 Alpha virt. eigenvalues -- 0.24577 0.25245 0.25286 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.08876 -1.05615 -0.97776 -0.96265 -0.93244 1 1 C 1S 0.23046 -0.24516 -0.15417 -0.30241 -0.34401 2 1PX 0.01663 0.02138 0.06552 -0.03419 0.01282 3 1PY 0.06903 -0.07113 -0.00435 0.00245 -0.00090 4 1PZ -0.00423 -0.01388 -0.07254 0.02721 -0.00587 5 2 C 1S 0.27109 -0.17206 0.16174 -0.23011 -0.13976 6 1PX 0.02103 0.05970 0.10503 0.00488 0.05760 7 1PY 0.05835 -0.01508 0.11544 0.07391 0.08938 8 1PZ 0.07198 -0.06357 -0.02639 -0.04097 -0.05097 9 3 C 1S 0.35770 -0.14461 0.37383 0.07894 0.08973 10 1PX 0.04228 0.12520 0.16034 -0.03843 -0.07990 11 1PY -0.05227 0.00725 -0.04448 0.16318 0.08370 12 1PZ 0.01748 -0.02410 -0.04382 0.06100 0.02883 13 4 C 1S 0.22803 -0.25363 0.01092 0.33618 0.32870 14 1PX 0.02163 0.03374 0.11593 -0.01326 -0.03178 15 1PY -0.07280 0.07059 -0.00381 0.00272 0.00140 16 1PZ -0.00331 -0.01159 -0.05900 0.01522 0.00424 17 5 C 1S 0.21083 -0.30717 -0.24501 0.22131 0.18765 18 1PX 0.05758 -0.05970 0.00855 0.03763 0.03571 19 1PY -0.02608 0.03362 0.05613 0.08399 0.11475 20 1PZ -0.01176 0.00775 -0.03647 -0.02195 -0.03918 21 6 C 1S 0.21871 -0.29804 -0.30053 -0.06405 -0.17172 22 1PX 0.02474 -0.01034 0.02363 -0.04589 -0.03995 23 1PY 0.02027 -0.03441 -0.01488 0.11065 0.12128 24 1PZ -0.05410 0.06036 0.01668 0.02941 0.03014 25 7 H 1S 0.08259 -0.09665 -0.07662 -0.13169 -0.15969 26 8 H 1S 0.09196 -0.09207 0.00667 0.15930 0.14059 27 9 H 1S 0.07546 -0.11754 -0.11233 0.10686 0.09351 28 10 H 1S 0.07804 -0.11473 -0.14023 -0.03174 -0.08609 29 11 C 1S 0.23035 0.24526 -0.15418 -0.30235 0.34406 30 1PX -0.01663 0.02138 -0.06552 0.03418 0.01282 31 1PY 0.06899 0.07116 -0.00436 0.00245 0.00090 32 1PZ -0.00425 0.01387 -0.07252 0.02720 0.00586 33 12 C 1S 0.21858 0.29815 -0.30051 -0.06404 0.17173 34 1PX -0.02474 -0.01038 -0.02361 0.04588 -0.03997 35 1PY 0.02025 0.03442 -0.01487 0.11062 -0.12131 36 1PZ -0.05406 -0.06037 0.01668 0.02939 -0.03013 37 13 C 1S 0.21071 0.30728 -0.24497 0.22127 -0.18770 38 1PX -0.05755 -0.05973 -0.00856 -0.03764 0.03573 39 1PY -0.02606 -0.03364 0.05613 0.08397 -0.11476 40 1PZ -0.01174 -0.00774 -0.03647 -0.02194 0.03917 41 14 C 1S 0.22792 0.25374 0.01095 0.33612 -0.32875 42 1PX -0.02163 0.03375 -0.11592 0.01325 -0.03179 43 1PY -0.07276 -0.07062 -0.00382 0.00272 -0.00141 44 1PZ -0.00333 0.01157 -0.05899 0.01520 -0.00423 45 15 C 1S 0.35762 0.14476 0.37382 0.07893 -0.08972 46 1PX -0.04234 0.12519 -0.16034 0.03842 -0.07991 47 1PY -0.05225 -0.00726 -0.04446 0.16316 -0.08373 48 1PZ 0.01746 0.02411 -0.04383 0.06099 -0.02884 49 16 C 1S 0.27100 0.17218 0.16169 -0.23007 0.13981 50 1PX -0.02106 0.05970 -0.10503 -0.00486 0.05759 51 1PY 0.05834 0.01510 0.11543 0.07389 -0.08938 52 1PZ 0.07194 0.06360 -0.02639 -0.04097 0.05098 53 17 H 1S 0.08254 0.09668 -0.07661 -0.13167 0.15972 54 18 H 1S 0.09472 0.12197 -0.12273 -0.02271 0.06721 55 19 H 1S 0.07542 0.11758 -0.11231 0.10684 -0.09353 56 20 H 1S 0.09192 0.09212 0.00668 0.15927 -0.14062 57 21 H 1S 0.08245 0.09599 0.00626 0.14955 -0.15291 58 22 H 1S 0.08739 0.12906 -0.10526 0.08712 -0.07574 59 23 H 1S 0.07799 0.11477 -0.14022 -0.03173 0.08610 60 24 H 1S 0.09736 0.08272 -0.06462 -0.15136 0.14302 61 25 H 1S 0.09739 -0.08268 -0.06462 -0.15139 -0.14300 62 26 H 1S 0.09478 -0.12192 -0.12273 -0.02272 -0.06721 63 27 H 1S 0.08744 -0.12902 -0.10528 0.08714 0.07572 64 28 H 1S 0.08249 -0.09595 0.00625 0.14957 0.15289 65 29 H 1S 0.09281 0.05931 0.06750 -0.09658 0.05663 66 30 H 1S 0.09284 -0.05926 0.06753 -0.09660 -0.05660 6 7 8 9 10 O O O O O Eigenvalues -- -0.87073 -0.81017 -0.79268 -0.74478 -0.71621 1 1 C 1S -0.13812 0.24956 -0.07187 -0.04770 0.24934 2 1PX -0.07419 0.04254 0.05964 0.04810 -0.01554 3 1PY -0.00356 -0.09047 0.03636 0.04012 -0.18294 4 1PZ 0.13286 -0.07593 -0.17258 -0.17785 -0.02355 5 2 C 1S -0.29515 0.02260 0.28000 0.24325 -0.17845 6 1PX 0.06193 -0.10098 -0.00226 -0.05583 -0.01353 7 1PY -0.02048 -0.14968 -0.02994 -0.02259 -0.18772 8 1PZ -0.01874 0.03876 -0.08727 -0.06079 0.04980 9 3 C 1S -0.20029 -0.14009 -0.15846 -0.04794 -0.21595 10 1PX 0.14680 -0.16117 -0.10984 0.03838 0.13883 11 1PY 0.02372 0.11981 -0.17507 -0.12781 0.08299 12 1PZ 0.01014 0.06227 -0.09179 -0.05893 0.03531 13 4 C 1S -0.17069 0.27179 -0.05560 -0.21493 0.09978 14 1PX -0.08262 0.00082 -0.18413 -0.12886 -0.12300 15 1PY 0.00907 0.08904 -0.02990 -0.08365 0.13886 16 1PZ 0.07410 -0.01309 0.02743 0.02953 0.06377 17 5 C 1S 0.21917 -0.11702 0.25344 0.26909 0.09868 18 1PX -0.06891 0.07003 -0.07660 -0.14103 -0.06098 19 1PY -0.08045 0.12975 0.07051 0.01097 0.14955 20 1PZ 0.09326 -0.09428 -0.04223 -0.01400 -0.05223 21 6 C 1S 0.27742 -0.22477 -0.19981 -0.16861 -0.18214 22 1PX -0.07781 0.07696 -0.05379 -0.07803 0.00536 23 1PY 0.05943 -0.08563 0.12544 0.13851 -0.06505 24 1PZ 0.06554 -0.07929 -0.06539 -0.08193 -0.09265 25 7 H 1S -0.06167 0.14348 -0.02885 -0.01350 0.19384 26 8 H 1S -0.05916 0.14806 -0.06653 -0.13803 0.09084 27 9 H 1S 0.13103 -0.07169 0.14046 0.16117 0.08893 28 10 H 1S 0.15882 -0.13189 -0.11701 -0.10085 -0.09069 29 11 C 1S 0.13814 0.24954 -0.07187 0.04769 -0.24933 30 1PX -0.07422 -0.04257 -0.05966 0.04813 -0.01548 31 1PY 0.00355 -0.09046 0.03636 -0.04011 0.18294 32 1PZ -0.13284 -0.07590 -0.17258 0.17783 0.02353 33 12 C 1S -0.27743 -0.22476 -0.19983 0.16860 0.18215 34 1PX -0.07783 -0.07699 0.05376 -0.07800 0.00542 35 1PY -0.05945 -0.08562 0.12544 -0.13851 0.06504 36 1PZ -0.06552 -0.07925 -0.06542 0.08197 0.09264 37 13 C 1S -0.21920 -0.11703 0.25343 -0.26907 -0.09869 38 1PX -0.06895 -0.07007 0.07657 -0.14102 -0.06093 39 1PY 0.08045 0.12974 0.07051 -0.01097 -0.14958 40 1PZ -0.09325 -0.09425 -0.04226 0.01406 0.05224 41 14 C 1S 0.17068 0.27178 -0.05561 0.21493 -0.09980 42 1PX -0.08266 -0.00085 0.18413 -0.12887 -0.12303 43 1PY -0.00907 0.08903 -0.02990 0.08365 -0.13887 44 1PZ -0.07409 -0.01307 0.02740 -0.02947 -0.06377 45 15 C 1S 0.20033 -0.14008 -0.15844 0.04792 0.21601 46 1PX 0.14676 0.16117 0.10987 0.03837 0.13878 47 1PY -0.02371 0.11980 -0.17507 0.12779 -0.08297 48 1PZ -0.01011 0.06228 -0.09179 0.05893 -0.03530 49 16 C 1S 0.29515 0.02261 0.28004 -0.24324 0.17843 50 1PX 0.06191 0.10097 0.00227 -0.05584 -0.01354 51 1PY 0.02048 -0.14965 -0.02992 0.02258 0.18773 52 1PZ 0.01876 0.03877 -0.08726 0.06077 -0.04981 53 17 H 1S 0.06168 0.14347 -0.02886 0.01351 -0.19384 54 18 H 1S -0.12783 -0.11248 -0.12791 0.12869 0.12652 55 19 H 1S -0.13105 -0.07170 0.14044 -0.16115 -0.08895 56 20 H 1S 0.05916 0.14806 -0.06654 0.13803 -0.09084 57 21 H 1S 0.08605 0.15808 -0.01114 0.11550 -0.09608 58 22 H 1S -0.09210 -0.05068 0.15535 -0.18327 -0.07837 59 23 H 1S -0.15882 -0.13189 -0.11702 0.10085 0.09071 60 24 H 1S 0.05096 0.14678 -0.06853 0.05948 -0.15572 61 25 H 1S -0.05094 0.14680 -0.06852 -0.05949 0.15573 62 26 H 1S 0.12782 -0.11249 -0.12789 -0.12869 -0.12654 63 27 H 1S 0.09209 -0.05067 0.15535 0.18327 0.07839 64 28 H 1S -0.08606 0.15809 -0.01112 -0.11550 0.09605 65 29 H 1S 0.13725 0.01940 0.18623 -0.16127 0.09578 66 30 H 1S -0.13725 0.01940 0.18622 0.16127 -0.09578 11 12 13 14 15 O O O O O Eigenvalues -- -0.66163 -0.60564 -0.59910 -0.59709 -0.57472 1 1 C 1S -0.15154 -0.00967 -0.07662 -0.01143 0.04680 2 1PX -0.01462 0.23703 0.03266 0.15701 0.23376 3 1PY 0.14339 0.14551 -0.01813 -0.18104 0.08343 4 1PZ -0.02199 0.05656 -0.11130 0.02322 0.02317 5 2 C 1S 0.20938 0.00914 0.18689 0.03772 0.01079 6 1PX -0.03303 0.05384 -0.05630 0.14109 0.01970 7 1PY 0.00260 0.01800 -0.13687 -0.10082 -0.04596 8 1PZ -0.17056 0.24737 -0.21893 -0.09619 0.17075 9 3 C 1S -0.14301 -0.05329 -0.16368 -0.04699 -0.03335 10 1PX -0.22196 -0.09135 0.11872 0.22334 0.02927 11 1PY -0.03289 -0.16533 -0.00796 -0.02751 -0.06028 12 1PZ -0.05566 0.14732 -0.03510 -0.02956 0.05969 13 4 C 1S 0.13261 0.00341 0.07556 0.00087 -0.02180 14 1PX 0.01665 -0.04458 -0.03404 -0.00960 -0.01755 15 1PY 0.07939 -0.11801 0.25130 0.21674 -0.08651 16 1PZ -0.01613 0.16134 0.11710 0.17655 0.23744 17 5 C 1S -0.17940 0.01591 -0.06854 0.01464 0.04781 18 1PX 0.15537 0.18515 0.01597 -0.07912 0.17709 19 1PY -0.04371 0.04964 0.09486 0.17882 0.09656 20 1PZ 0.03782 0.04719 0.17289 0.22855 0.15588 21 6 C 1S 0.17749 -0.02513 0.06804 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-0.23915 57 21 H 1S 0.01668 -0.03986 0.11742 -0.21737 0.25954 58 22 H 1S 0.11378 -0.07735 0.19312 -0.13230 0.11508 59 23 H 1S 0.17776 -0.16555 -0.05650 0.14845 0.01788 60 24 H 1S -0.26745 0.00966 0.22989 -0.19790 -0.09688 61 25 H 1S -0.26746 -0.01001 0.22958 0.19541 -0.10236 62 26 H 1S -0.19654 -0.14148 0.02450 0.13419 0.00541 63 27 H 1S 0.11375 0.07706 0.19322 0.13567 0.11146 64 28 H 1S 0.01661 0.03958 0.11734 0.22455 0.25356 65 29 H 1S 0.10405 -0.03004 -0.06015 0.07367 -0.02920 66 30 H 1S 0.10405 0.03014 -0.06001 -0.07452 -0.02718 51 52 53 54 55 V V V V V Eigenvalues -- 0.21459 0.22494 0.22631 0.22703 0.22987 1 1 C 1S -0.09037 -0.16488 0.00578 -0.02333 0.00265 2 1PX 0.11863 -0.18630 -0.05235 0.00336 0.26744 3 1PY -0.12107 0.00803 -0.01276 0.07622 0.03386 4 1PZ 0.10046 -0.02667 -0.09567 0.05706 0.07789 5 2 C 1S 0.07204 0.11491 0.06794 -0.06114 -0.13224 6 1PX -0.08200 -0.03923 0.04892 0.00931 -0.03496 7 1PY -0.02499 -0.04513 0.07521 -0.06687 -0.00615 8 1PZ 0.06845 0.02404 -0.05875 0.02068 0.01848 9 3 C 1S -0.07271 -0.01438 -0.18678 0.07950 0.02358 10 1PX 0.03075 0.01980 -0.16308 -0.07836 0.00789 11 1PY -0.01105 0.03860 0.00669 -0.00453 -0.10519 12 1PZ -0.10244 0.00111 0.07772 -0.02515 -0.02635 13 4 C 1S 0.05472 -0.02436 0.11452 -0.06107 -0.01298 14 1PX 0.09598 -0.06852 -0.06756 0.08003 0.05893 15 1PY -0.13962 -0.07924 0.11020 0.03978 -0.00225 16 1PZ 0.17191 -0.00236 -0.23726 0.27782 -0.05668 17 5 C 1S -0.08214 -0.10036 0.03916 -0.05323 0.08582 18 1PX -0.09268 -0.02505 0.02367 0.02908 0.01413 19 1PY 0.16093 -0.04638 0.11311 -0.16039 0.10024 20 1PZ 0.20520 0.00614 0.26126 -0.30111 0.06973 21 6 C 1S 0.08619 -0.03351 0.05721 -0.09488 0.08812 22 1PX 0.16870 0.34593 0.03665 -0.03176 -0.28055 23 1PY 0.11425 0.16112 -0.04554 0.03802 -0.15956 24 1PZ -0.09725 -0.00044 0.01244 0.00349 -0.02128 25 7 H 1S 0.11887 -0.01943 -0.07770 0.07633 0.21539 26 8 H 1S -0.13632 0.07955 0.06243 -0.19566 0.03034 27 9 H 1S -0.20747 0.07253 -0.24110 0.31970 -0.13897 28 10 H 1S 0.15560 0.34073 -0.03264 0.05135 -0.31540 29 11 C 1S 0.09043 -0.16480 -0.00584 -0.02335 -0.00273 30 1PX 0.11846 0.18628 -0.05237 -0.00321 0.26746 31 1PY 0.12102 0.00801 0.01301 0.07623 -0.03391 32 1PZ -0.10041 -0.02674 0.09586 0.05679 -0.07794 33 12 C 1S -0.08621 -0.03349 -0.05749 -0.09472 -0.08810 34 1PX 0.16879 -0.34580 0.03679 0.03169 -0.28060 35 1PY -0.11426 0.16105 0.04564 0.03787 0.15958 36 1PZ 0.09719 -0.00027 -0.01245 0.00351 0.02139 37 13 C 1S 0.08219 -0.10032 -0.03932 -0.05313 -0.08585 38 1PX -0.09275 0.02503 0.02351 -0.02926 0.01411 39 1PY -0.16100 -0.04639 -0.11358 -0.16008 -0.10025 40 1PZ -0.20528 0.00606 -0.26217 -0.30038 -0.06975 41 14 C 1S -0.05475 -0.02438 -0.11469 -0.06069 0.01298 42 1PX 0.09602 0.06850 -0.06776 -0.07980 0.05896 43 1PY 0.13971 -0.07921 -0.11016 0.04010 0.00224 44 1PZ -0.17208 -0.00238 0.23810 0.27719 0.05666 45 15 C 1S 0.07272 -0.01434 0.18698 0.07883 -0.02357 46 1PX 0.03076 -0.01981 -0.16287 0.07896 0.00789 47 1PY 0.01106 0.03855 -0.00667 -0.00442 0.10520 48 1PZ 0.10247 0.00113 -0.07781 -0.02490 0.02636 49 16 C 1S -0.07208 0.11485 -0.06809 -0.06086 0.13231 50 1PX -0.08202 0.03923 0.04888 -0.00948 -0.03492 51 1PY 0.02502 -0.04511 -0.07537 -0.06661 0.00614 52 1PZ -0.06847 0.02399 0.05882 0.02049 -0.01854 53 17 H 1S -0.11874 -0.01947 0.07794 0.07618 -0.21535 54 18 H 1S 0.14110 -0.24114 0.06386 0.07449 -0.16414 55 19 H 1S 0.20755 0.07257 0.24204 0.31905 0.13900 56 20 H 1S 0.13650 0.07954 -0.06304 -0.19559 -0.03032 57 21 H 1S -0.19479 0.03398 0.31874 0.23106 0.00806 58 22 H 1S -0.19263 0.04781 -0.20079 -0.19229 -0.01543 59 23 H 1S -0.15564 0.34059 0.03274 0.05123 0.31544 60 24 H 1S 0.14253 0.22265 -0.07328 0.02009 0.20551 61 25 H 1S -0.14271 0.22267 0.07331 0.01987 -0.20542 62 26 H 1S -0.14107 -0.24122 -0.06361 0.07465 0.16409 63 27 H 1S 0.19250 0.04787 0.20020 -0.19287 0.01543 64 28 H 1S 0.19463 0.03396 -0.31804 0.23204 -0.00807 65 29 H 1S 0.02496 -0.08693 0.08430 0.05714 -0.11169 66 30 H 1S -0.02492 -0.08693 -0.08414 0.05745 0.11157 56 57 58 59 60 V V V V V Eigenvalues -- 0.23410 0.23657 0.23840 0.24214 0.24225 1 1 C 1S 0.06605 -0.37308 -0.08688 -0.02479 0.06450 2 1PX -0.05092 0.08745 0.03293 -0.06509 -0.03176 3 1PY -0.09385 0.19334 0.04047 0.00865 -0.06515 4 1PZ -0.03351 0.05290 0.00120 -0.00586 -0.04454 5 2 C 1S -0.08620 -0.01830 0.05433 -0.12451 -0.11106 6 1PX -0.02639 -0.03354 -0.05013 0.03885 0.06288 7 1PY -0.01112 -0.07472 -0.03483 0.01212 0.05617 8 1PZ 0.10336 0.10915 -0.07724 0.19854 0.16214 9 3 C 1S 0.25540 0.01797 -0.01720 -0.03653 -0.02535 10 1PX 0.34990 -0.01360 0.04343 0.03668 0.01681 11 1PY -0.00710 -0.00809 -0.06549 -0.04077 0.01916 12 1PZ 0.01403 -0.02096 -0.01903 -0.03990 -0.00864 13 4 C 1S -0.10465 -0.06175 0.34175 0.21123 0.04111 14 1PX -0.10995 -0.01376 0.02330 0.01970 -0.06671 15 1PY -0.14093 -0.03555 0.19005 0.10679 -0.02660 16 1PZ -0.18105 -0.02704 0.01059 -0.03259 -0.01367 17 5 C 1S 0.07651 -0.03121 -0.05928 0.09222 -0.34543 18 1PX -0.06748 0.05909 -0.03532 -0.06536 0.19442 19 1PY 0.05392 0.03956 -0.05955 -0.05387 -0.03072 20 1PZ 0.09328 0.08944 -0.04655 0.07596 0.04357 21 6 C 1S 0.00640 0.02840 0.16794 -0.26037 0.06881 22 1PX 0.08370 -0.07839 0.03771 0.05615 -0.05546 23 1PY 0.02003 -0.10710 -0.01618 0.00371 0.04370 24 1PZ 0.00122 -0.07919 0.11028 -0.15641 -0.00278 25 7 H 1S -0.13576 0.39938 0.09961 -0.03010 -0.10854 26 8 H 1S 0.30389 0.07359 -0.29952 -0.15654 0.00974 27 9 H 1S -0.16202 -0.03039 0.08976 -0.10158 0.26719 28 10 H 1S 0.06613 -0.09905 -0.12455 0.24407 -0.06442 29 11 C 1S -0.06586 -0.37306 -0.08684 -0.02494 0.06453 30 1PX -0.05086 -0.08744 -0.03296 0.06511 0.03177 31 1PY 0.09376 0.19341 0.04046 0.00870 -0.06520 32 1PZ 0.03346 0.05292 0.00119 -0.00586 -0.04458 33 12 C 1S -0.00641 0.02838 0.16801 -0.26025 0.06908 34 1PX 0.08368 0.07840 -0.03762 -0.05615 0.05546 35 1PY -0.02000 -0.10711 -0.01619 0.00375 0.04374 36 1PZ -0.00123 -0.07920 0.11033 -0.15639 -0.00264 37 13 C 1S -0.07649 -0.03121 -0.05937 0.09181 -0.34569 38 1PX -0.06751 -0.05908 0.03526 0.06515 -0.19452 39 1PY -0.05387 0.03953 -0.05956 -0.05389 -0.03074 40 1PZ -0.09318 0.08943 -0.04659 0.07599 0.04360 41 14 C 1S 0.10463 -0.06170 0.34181 0.21115 0.04113 42 1PX -0.10988 0.01370 -0.02334 -0.01957 0.06678 43 1PY 0.14087 -0.03548 0.19008 0.10671 -0.02662 44 1PZ 0.18097 -0.02699 0.01067 -0.03261 -0.01370 45 15 C 1S -0.25540 0.01786 -0.01723 -0.03640 -0.02523 46 1PX 0.34990 0.01375 -0.04339 -0.03681 -0.01696 47 1PY 0.00710 -0.00810 -0.06551 -0.04070 0.01916 48 1PZ -0.01398 -0.02097 -0.01906 -0.03987 -0.00862 49 16 C 1S 0.08617 -0.01828 0.05428 -0.12444 -0.11107 50 1PX -0.02641 0.03350 0.05013 -0.03886 -0.06290 51 1PY 0.01115 -0.07472 -0.03481 0.01207 0.05616 52 1PZ -0.10339 0.10912 -0.07721 0.19854 0.16212 53 17 H 1S 0.13555 0.39943 0.09960 -0.03000 -0.10860 54 18 H 1S 0.06003 0.08169 -0.19075 0.22794 -0.02188 55 19 H 1S 0.16193 -0.03035 0.08986 -0.10127 0.26742 56 20 H 1S -0.30378 0.07345 -0.29959 -0.15638 0.00977 57 21 H 1S 0.00842 0.03409 -0.29497 -0.19220 -0.04804 58 22 H 1S 0.01827 0.11060 -0.00921 -0.05372 0.34570 59 23 H 1S -0.06611 -0.09907 -0.12464 0.24396 -0.06462 60 24 H 1S 0.04995 0.21518 0.05206 0.04196 -0.02920 61 25 H 1S -0.05006 0.21523 0.05211 0.04182 -0.02920 62 26 H 1S -0.06005 0.08167 -0.19072 0.22800 -0.02159 63 27 H 1S -0.01821 0.11060 -0.00927 -0.05412 0.34548 64 28 H 1S -0.00852 0.03409 -0.29492 -0.19221 -0.04801 65 29 H 1S -0.15282 0.07912 -0.12124 0.26362 0.23253 66 30 H 1S 0.15283 0.07915 -0.12130 0.26368 0.23253 61 62 63 64 65 V V V V V Eigenvalues -- 0.24230 0.24372 0.24553 0.24577 0.25245 1 1 C 1S 0.05848 0.01647 0.27138 -0.04225 0.27385 2 1PX -0.00081 0.02358 -0.00064 -0.06664 0.07615 3 1PY 0.00417 -0.01796 -0.16791 -0.02491 -0.13154 4 1PZ 0.02091 -0.05001 -0.03963 -0.12525 0.06083 5 2 C 1S 0.02354 0.05467 -0.16696 -0.15966 0.13449 6 1PX -0.00583 -0.04222 0.06506 0.07095 0.01963 7 1PY -0.00293 -0.01572 0.07601 0.05327 0.08178 8 1PZ -0.07174 -0.14067 0.13420 0.23640 -0.19975 9 3 C 1S -0.05718 0.06293 -0.06468 -0.02457 -0.06800 10 1PX -0.07554 0.07436 -0.02528 0.00484 -0.10996 11 1PY -0.03670 -0.03607 -0.06997 -0.00009 0.11857 12 1PZ -0.00205 0.01814 -0.05517 -0.02226 0.09580 13 4 C 1S 0.01654 0.03287 0.19831 -0.03922 -0.20324 14 1PX 0.09417 0.03842 0.05468 0.05948 -0.04171 15 1PY 0.05508 0.01693 0.08826 -0.03498 -0.07139 16 1PZ 0.01816 0.02756 0.04834 0.02652 -0.01044 17 5 C 1S 0.36052 0.08868 -0.04075 0.14310 -0.04691 18 1PX -0.20029 -0.10535 -0.02323 -0.11422 0.06984 19 1PY 0.01406 0.03057 -0.03453 0.04788 0.02657 20 1PZ -0.02913 -0.11564 -0.04195 -0.07176 -0.02054 21 6 C 1S -0.17988 0.32390 0.02792 0.22932 -0.03034 22 1PX 0.05864 0.06225 0.01477 0.08049 -0.06743 23 1PY -0.01955 -0.01843 0.04980 -0.04350 0.05293 24 1PZ -0.04980 0.23737 0.05076 0.14881 0.00928 25 7 H 1S -0.02598 -0.00962 -0.25502 -0.06099 -0.15074 26 8 H 1S -0.07159 -0.05291 -0.21352 0.01100 0.17182 27 9 H 1S -0.28071 -0.02807 0.05951 -0.09846 0.04493 28 10 H 1S 0.16238 -0.23052 0.00204 -0.14200 -0.00206 29 11 C 1S -0.05851 -0.01640 -0.27131 -0.04294 -0.27388 30 1PX -0.00089 0.02355 -0.00081 0.06664 0.07621 31 1PY -0.00412 0.01797 0.16799 -0.02447 0.13151 32 1PZ -0.02087 0.05013 0.03996 -0.12507 -0.06091 33 12 C 1S 0.18008 -0.32410 -0.02842 0.22880 0.03039 34 1PX 0.05868 0.06225 0.01499 -0.08031 -0.06747 35 1PY 0.01951 0.01852 -0.04968 -0.04358 -0.05293 36 1PZ 0.04995 -0.23754 -0.05111 0.14842 -0.00922 37 13 C 1S -0.36031 -0.08902 0.04024 0.14310 0.04693 38 1PX -0.20020 -0.10554 -0.02359 0.11399 0.06987 39 1PY -0.01398 -0.03064 0.03439 0.04794 -0.02656 40 1PZ 0.02909 0.11577 0.04214 -0.07157 0.02050 41 14 C 1S -0.01689 -0.03283 -0.19820 -0.03984 0.20323 42 1PX 0.09414 0.03853 0.05486 -0.05924 -0.04172 43 1PY -0.05520 -0.01689 -0.08816 -0.03526 0.07136 44 1PZ -0.01814 -0.02761 -0.04843 0.02636 0.01048 45 15 C 1S 0.05724 -0.06289 0.06475 -0.02444 0.06798 46 1PX -0.07548 0.07437 -0.02528 -0.00484 -0.10996 47 1PY 0.03675 0.03608 0.06998 0.00018 -0.11856 48 1PZ 0.00210 -0.01810 0.05524 -0.02209 -0.09582 49 16 C 1S -0.02334 -0.05452 0.16748 -0.15920 -0.13453 50 1PX -0.00576 -0.04218 0.06532 -0.07084 0.01958 51 1PY 0.00288 0.01565 -0.07616 0.05309 -0.08176 52 1PZ 0.07143 0.14043 -0.13493 0.23607 0.19985 53 17 H 1S 0.02610 0.00964 0.25525 -0.06031 0.15073 54 18 H 1S -0.12401 0.37968 0.05572 -0.26477 -0.04422 55 19 H 1S 0.28057 0.02833 -0.05914 -0.09857 -0.04494 56 20 H 1S 0.07182 0.05292 0.21349 0.01169 -0.17181 57 21 H 1S -0.01028 -0.00226 0.11816 0.07545 -0.13234 58 22 H 1S 0.35078 0.17036 0.01033 -0.18261 -0.05446 59 23 H 1S -0.16258 0.23065 -0.00175 -0.14169 0.00205 60 24 H 1S 0.05138 0.00645 0.25110 0.09076 0.31132 61 25 H 1S -0.05138 -0.00655 -0.25134 0.09012 -0.31127 62 26 H 1S 0.12380 -0.37944 -0.05512 -0.26541 0.04414 63 27 H 1S -0.35101 -0.16998 -0.00972 -0.18282 0.05442 64 28 H 1S 0.01061 0.00216 -0.11837 0.07511 0.13236 65 29 H 1S 0.07471 0.16723 -0.26427 0.32412 0.23403 66 30 H 1S -0.07514 -0.16755 0.26324 0.32480 -0.23391 66 V Eigenvalues -- 0.25286 1 1 C 1S 0.05163 2 1PX 0.06428 3 1PY 0.00615 4 1PZ 0.08959 5 2 C 1S 0.06512 6 1PX -0.11210 7 1PY -0.10105 8 1PZ -0.21332 9 3 C 1S 0.22295 10 1PX 0.28802 11 1PY -0.11807 12 1PZ -0.00657 13 4 C 1S 0.24020 14 1PX -0.04092 15 1PY 0.09088 16 1PZ -0.03605 17 5 C 1S -0.08175 18 1PX 0.00853 19 1PY -0.06823 20 1PZ 0.03695 21 6 C 1S -0.10661 22 1PX -0.02143 23 1PY 0.03168 24 1PZ -0.05466 25 7 H 1S 0.03397 26 8 H 1S -0.15646 27 9 H 1S 0.05817 28 10 H 1S 0.07226 29 11 C 1S -0.05163 30 1PX 0.06431 31 1PY -0.00616 32 1PZ -0.08963 33 12 C 1S 0.10661 34 1PX -0.02143 35 1PY -0.03168 36 1PZ 0.05468 37 13 C 1S 0.08177 38 1PX 0.00852 39 1PY 0.06823 40 1PZ -0.03695 41 14 C 1S -0.24018 42 1PX -0.04090 43 1PY -0.09086 44 1PZ 0.03602 45 15 C 1S -0.22293 46 1PX 0.28803 47 1PY 0.11806 48 1PZ 0.00660 49 16 C 1S -0.06519 50 1PX -0.11215 51 1PY 0.10104 52 1PZ 0.21337 53 17 H 1S -0.03399 54 18 H 1S -0.10522 55 19 H 1S -0.05819 56 20 H 1S 0.15645 57 21 H 1S 0.21104 58 22 H 1S -0.06995 59 23 H 1S -0.07224 60 24 H 1S 0.10553 61 25 H 1S -0.10549 62 26 H 1S 0.10520 63 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0.000000 0.000000 4.241115 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.242181 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.869093 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862631 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.878219 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.879380 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.266014 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.242179 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.241111 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.265186 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.037372 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.131084 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.869098 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.866509 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.878220 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.862627 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.860354 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.868675 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.879379 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.860056 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 26 27 28 29 30 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.860055 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.866501 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.868677 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.860355 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.872136 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.872135 Mulliken charges: 1 1 C -0.266018 2 C -0.131054 3 C -0.037415 4 C -0.265171 5 C -0.241115 6 C -0.242181 7 H 0.130907 8 H 0.137369 9 H 0.121781 10 H 0.120620 11 C -0.266014 12 C -0.242179 13 C -0.241111 14 C -0.265186 15 C -0.037372 16 C -0.131084 17 H 0.130902 18 H 0.133491 19 H 0.121780 20 H 0.137373 21 H 0.139646 22 H 0.131325 23 H 0.120621 24 H 0.139944 25 H 0.139945 26 H 0.133499 27 H 0.131323 28 H 0.139645 29 H 0.127864 30 H 0.127865 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.004834 2 C -0.003189 3 C -0.037415 4 C 0.011843 5 C 0.011989 6 C 0.011938 11 C 0.004832 12 C 0.011933 13 C 0.011994 14 C 0.011834 15 C -0.037372 16 C -0.003220 APT charges: 1 1 C -0.266018 2 C -0.131054 3 C -0.037415 4 C -0.265171 5 C -0.241115 6 C -0.242181 7 H 0.130907 8 H 0.137369 9 H 0.121781 10 H 0.120620 11 C -0.266014 12 C -0.242179 13 C -0.241111 14 C -0.265186 15 C -0.037372 16 C -0.131084 17 H 0.130902 18 H 0.133491 19 H 0.121780 20 H 0.137373 21 H 0.139646 22 H 0.131325 23 H 0.120621 24 H 0.139944 25 H 0.139945 26 H 0.133499 27 H 0.131323 28 H 0.139645 29 H 0.127864 30 H 0.127865 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.004834 2 C -0.003189 3 C -0.037415 4 C 0.011843 5 C 0.011989 6 C 0.011938 11 C 0.004832 12 C 0.011933 13 C 0.011994 14 C 0.011834 15 C -0.037372 16 C -0.003220 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.1460 Z= 0.8137 Tot= 0.8267 N-N= 4.169430537241D+02 E-N=-7.501967378065D+02 KE=-4.355331036239D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.088761 -1.159049 2 O -1.056146 -1.125732 3 O -0.977759 -1.034787 4 O -0.962645 -1.031511 5 O -0.932445 -1.001420 6 O -0.870728 -0.935044 7 O -0.810169 -0.864920 8 O -0.792678 -0.847629 9 O -0.744784 -0.809410 10 O -0.716205 -0.775528 11 O -0.661632 -0.730809 12 O -0.605637 -0.646211 13 O -0.599098 -0.657136 14 O -0.597091 -0.632489 15 O -0.574721 -0.620881 16 O -0.559056 -0.590899 17 O -0.520790 -0.566976 18 O -0.516458 -0.561022 19 O -0.506620 -0.549487 20 O -0.491499 -0.519628 21 O -0.479056 -0.517152 22 O -0.462933 -0.506656 23 O -0.459265 -0.484977 24 O -0.456928 -0.522680 25 O -0.439624 -0.505112 26 O -0.437642 -0.471417 27 O -0.432756 -0.472657 28 O -0.427624 -0.475226 29 O -0.411567 -0.469634 30 O -0.401318 -0.461502 31 O -0.387543 -0.438863 32 O -0.326849 -0.408748 33 O -0.284854 -0.381463 34 V 0.023353 -0.323945 35 V 0.060960 -0.302275 36 V 0.148606 -0.228000 37 V 0.152306 -0.215602 38 V 0.157586 -0.218152 39 V 0.158873 -0.219537 40 V 0.163777 -0.210569 41 V 0.164791 -0.236212 42 V 0.168482 -0.237326 43 V 0.180529 -0.217064 44 V 0.184974 -0.223648 45 V 0.187028 -0.244099 46 V 0.202145 -0.274518 47 V 0.205044 -0.233233 48 V 0.207566 -0.258101 49 V 0.211875 -0.266233 50 V 0.212086 -0.248963 51 V 0.214587 -0.253897 52 V 0.224936 -0.259432 53 V 0.226311 -0.251110 54 V 0.227034 -0.250003 55 V 0.229871 -0.250206 56 V 0.234105 -0.237957 57 V 0.236567 -0.270067 58 V 0.238398 -0.279177 59 V 0.242138 -0.268654 60 V 0.242249 -0.269419 61 V 0.242302 -0.271846 62 V 0.243723 -0.264885 63 V 0.245525 -0.272036 64 V 0.245769 -0.260256 65 V 0.252453 -0.253391 66 V 0.252861 -0.230897 Total kinetic energy from orbitals=-4.355331036239D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 109.268 -0.001 52.346 0.003 1.962 47.396 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 -0.000007932 0.000020791 0.000016573 2 6 -0.064986232 -0.000033260 0.000004770 3 6 -0.000009475 0.000007794 -0.000002715 4 6 -0.000004690 0.000006012 0.000004659 5 6 0.000015121 0.000000975 -0.000008736 6 6 0.000007791 -0.000001651 -0.000007921 7 1 0.000004493 -0.000008286 0.000000207 8 1 -0.000001115 0.000001026 -0.000001645 9 1 -0.000001731 -0.000002852 0.000005317 10 1 -0.000005445 0.000002772 -0.000001430 11 6 0.000012486 0.000027243 0.000015671 12 6 -0.000006082 0.000000081 -0.000004255 13 6 -0.000010049 -0.000000542 -0.000007173 14 6 0.000003787 -0.000001610 0.000003772 15 6 -0.000013460 -0.000011439 0.000004264 16 6 0.064993266 0.000002223 -0.000002314 17 1 -0.000004752 -0.000005334 0.000000286 18 1 -0.000001703 0.000001048 -0.000001202 19 1 0.000003392 -0.000003751 0.000005792 20 1 0.000000314 -0.000000102 -0.000000661 21 1 -0.000000533 0.000000704 -0.000002969 22 1 0.000002940 -0.000001752 -0.000000158 23 1 0.000006265 0.000003472 -0.000000150 24 1 0.000002116 -0.000005579 -0.000001816 25 1 -0.000002982 -0.000006146 -0.000002655 26 1 0.000001510 0.000000731 -0.000002775 27 1 -0.000001298 -0.000001817 0.000000534 28 1 -0.000000358 0.000001915 -0.000002646 29 1 0.000004797 0.000004553 -0.000007065 30 1 -0.000000442 0.000002781 -0.000003559 ------------------------------------------------------------------- Cartesian Forces: Max 0.064993266 RMS 0.009688103 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.052709767 RMS 0.004068226 Search for a saddle point. Step number 1 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01362 0.00065 0.00080 0.00196 0.00220 Eigenvalues --- 0.00454 0.00729 0.00837 0.00903 0.01269 Eigenvalues --- 0.01683 0.01909 0.02425 0.02540 0.02898 Eigenvalues --- 0.02950 0.03050 0.03059 0.03099 0.03112 Eigenvalues --- 0.03247 0.03399 0.03431 0.03492 0.03759 Eigenvalues --- 0.03823 0.04396 0.04460 0.04648 0.05039 Eigenvalues --- 0.05103 0.05518 0.05781 0.06459 0.06485 Eigenvalues --- 0.06545 0.06660 0.06723 0.07043 0.07083 Eigenvalues --- 0.07190 0.07316 0.07641 0.08540 0.09166 Eigenvalues --- 0.09296 0.09578 0.09598 0.11293 0.14194 Eigenvalues --- 0.14197 0.16291 0.16327 0.21716 0.23636 Eigenvalues --- 0.24191 0.24485 0.24798 0.25018 0.25266 Eigenvalues --- 0.25400 0.25406 0.25431 0.25431 0.25458 Eigenvalues --- 0.25466 0.25990 0.26066 0.26561 0.27233 Eigenvalues --- 0.27412 0.27513 0.31072 0.31453 0.32650 Eigenvalues --- 0.33895 0.34105 0.34584 0.34784 0.38411 Eigenvalues --- 0.39168 0.45424 0.45485 0.59023 Eigenvectors required to have negative eigenvalues: R6 A59 A10 A62 A14 1 0.81676 0.15468 -0.15468 -0.15467 0.15467 D24 D106 D23 D109 D2 1 0.12211 -0.12207 0.09772 -0.09768 -0.09054 RFO step: Lambda0=4.670903617D-02 Lambda=-1.02162827D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.441 Iteration 1 RMS(Cart)= 0.04363806 RMS(Int)= 0.00317571 Iteration 2 RMS(Cart)= 0.00652982 RMS(Int)= 0.00058127 Iteration 3 RMS(Cart)= 0.00001071 RMS(Int)= 0.00058123 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00058123 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81864 0.00030 0.00000 -0.01119 -0.01121 2.80742 R2 2.92502 0.00014 0.00000 0.00248 0.00241 2.92743 R3 2.09088 0.00001 0.00000 0.00198 0.00198 2.09286 R4 2.10307 0.00001 0.00000 -0.00339 -0.00339 2.09968 R5 2.82452 -0.00283 0.00000 -0.01845 -0.01808 2.80645 R6 4.15740 -0.05271 0.00000 0.24740 0.24648 4.40388 R7 2.03195 0.00000 0.00000 -0.00633 -0.00633 2.02562 R8 2.81041 -0.00065 0.00000 0.00805 0.00810 2.81851 R9 2.53903 -0.01228 0.00000 -0.00849 -0.00757 2.53146 R10 2.92223 -0.00091 0.00000 -0.00221 -0.00221 2.92002 R11 2.09295 0.00000 0.00000 -0.00001 -0.00001 2.09294 R12 2.09219 0.00000 0.00000 -0.00080 -0.00080 2.09139 R13 2.91135 0.00048 0.00000 0.00106 0.00106 2.91241 R14 2.08675 -0.00001 0.00000 -0.00007 -0.00007 2.08668 R15 2.09118 0.00000 0.00000 0.00023 0.00023 2.09142 R16 2.08650 0.00000 0.00000 -0.00037 -0.00037 2.08614 R17 2.09209 0.00000 0.00000 -0.00070 -0.00070 2.09139 R18 2.92505 0.00013 0.00000 0.00248 0.00241 2.92746 R19 2.81864 0.00029 0.00000 -0.01119 -0.01121 2.80743 R20 2.09088 0.00001 0.00000 0.00197 0.00197 2.09285 R21 2.10308 0.00001 0.00000 -0.00340 -0.00340 2.09968 R22 2.91137 0.00047 0.00000 0.00105 0.00105 2.91242 R23 2.09209 0.00000 0.00000 -0.00070 -0.00070 2.09139 R24 2.08651 -0.00001 0.00000 -0.00037 -0.00037 2.08614 R25 2.92224 -0.00092 0.00000 -0.00222 -0.00222 2.92002 R26 2.08676 -0.00001 0.00000 -0.00007 -0.00007 2.08668 R27 2.09119 0.00000 0.00000 0.00023 0.00023 2.09142 R28 2.81043 -0.00066 0.00000 0.00805 0.00810 2.81852 R29 2.09296 0.00000 0.00000 -0.00002 -0.00002 2.09295 R30 2.09219 0.00000 0.00000 -0.00080 -0.00080 2.09139 R31 2.82463 -0.00285 0.00000 -0.01849 -0.01812 2.80650 R32 2.03196 -0.00001 0.00000 -0.00633 -0.00633 2.02562 A1 1.93278 0.00102 0.00000 -0.00101 -0.00098 1.93180 A2 1.93207 0.00005 0.00000 0.00235 0.00229 1.93435 A3 1.91752 -0.00065 0.00000 0.00427 0.00431 1.92183 A4 1.92191 -0.00094 0.00000 -0.00441 -0.00442 1.91749 A5 1.90929 0.00032 0.00000 0.00297 0.00295 1.91224 A6 1.84840 0.00016 0.00000 -0.00422 -0.00422 1.84418 A7 1.99317 -0.00275 0.00000 0.00165 0.00119 1.99436 A8 2.02522 -0.00189 0.00000 0.01243 0.01249 2.03771 A9 2.08787 0.00166 0.00000 0.03303 0.03107 2.11894 A10 1.28028 0.00716 0.00000 -0.04925 -0.04957 1.23071 A11 2.09039 -0.00022 0.00000 0.02072 0.01624 2.10662 A12 1.81084 -0.00224 0.00000 -0.07315 -0.07159 1.73925 A13 2.06662 0.00438 0.00000 -0.01299 -0.01316 2.05346 A14 1.86133 -0.00717 0.00000 0.04924 0.04956 1.91089 A15 2.33668 0.00275 0.00000 -0.03089 -0.03137 2.30532 A16 1.90023 -0.00151 0.00000 0.00182 0.00186 1.90209 A17 1.92669 0.00076 0.00000 -0.00049 -0.00045 1.92624 A18 1.93626 0.00017 0.00000 -0.00244 -0.00252 1.93374 A19 1.92580 -0.00025 0.00000 -0.00273 -0.00287 1.92293 A20 1.92320 0.00110 0.00000 0.00421 0.00432 1.92752 A21 1.85160 -0.00021 0.00000 -0.00045 -0.00044 1.85116 A22 1.95813 -0.00080 0.00000 -0.00050 -0.00070 1.95744 A23 1.91481 0.00038 0.00000 0.00138 0.00142 1.91623 A24 1.90819 0.00010 0.00000 -0.00005 0.00003 1.90822 A25 1.91618 -0.00003 0.00000 -0.00007 -0.00006 1.91612 A26 1.90636 0.00051 0.00000 -0.00043 -0.00032 1.90604 A27 1.85740 -0.00012 0.00000 -0.00033 -0.00036 1.85704 A28 1.96745 0.00054 0.00000 -0.00303 -0.00300 1.96445 A29 1.91295 -0.00002 0.00000 0.00022 0.00018 1.91313 A30 1.90414 -0.00030 0.00000 0.00007 0.00009 1.90424 A31 1.91542 -0.00050 0.00000 -0.00132 -0.00128 1.91414 A32 1.90180 0.00017 0.00000 0.00265 0.00259 1.90438 A33 1.85884 0.00008 0.00000 0.00169 0.00170 1.86054 A34 1.93278 0.00102 0.00000 -0.00101 -0.00099 1.93179 A35 1.92193 -0.00094 0.00000 -0.00442 -0.00442 1.91751 A36 1.90927 0.00032 0.00000 0.00296 0.00294 1.91222 A37 1.93209 0.00005 0.00000 0.00235 0.00228 1.93437 A38 1.91751 -0.00065 0.00000 0.00428 0.00432 1.92182 A39 1.84838 0.00016 0.00000 -0.00421 -0.00420 1.84418 A40 1.96749 0.00054 0.00000 -0.00303 -0.00300 1.96448 A41 1.90414 -0.00030 0.00000 0.00007 0.00009 1.90423 A42 1.91294 -0.00002 0.00000 0.00022 0.00018 1.91312 A43 1.90179 0.00018 0.00000 0.00265 0.00259 1.90438 A44 1.91541 -0.00050 0.00000 -0.00132 -0.00128 1.91413 A45 1.85883 0.00008 0.00000 0.00170 0.00170 1.86053 A46 1.95814 -0.00080 0.00000 -0.00050 -0.00071 1.95743 A47 1.91618 -0.00003 0.00000 -0.00007 -0.00006 1.91612 A48 1.90636 0.00051 0.00000 -0.00043 -0.00032 1.90604 A49 1.91481 0.00039 0.00000 0.00138 0.00142 1.91623 A50 1.90819 0.00010 0.00000 -0.00005 0.00003 1.90822 A51 1.85739 -0.00012 0.00000 -0.00033 -0.00036 1.85703 A52 1.90024 -0.00151 0.00000 0.00181 0.00186 1.90210 A53 1.92579 -0.00025 0.00000 -0.00273 -0.00287 1.92292 A54 1.92321 0.00110 0.00000 0.00421 0.00432 1.92753 A55 1.92668 0.00076 0.00000 -0.00049 -0.00045 1.92623 A56 1.93627 0.00017 0.00000 -0.00244 -0.00252 1.93375 A57 1.85159 -0.00021 0.00000 -0.00045 -0.00044 1.85115 A58 2.33669 0.00275 0.00000 -0.03089 -0.03137 2.30532 A59 1.86136 -0.00717 0.00000 0.04923 0.04955 1.91092 A60 2.06660 0.00438 0.00000 -0.01299 -0.01316 2.05344 A61 2.02528 -0.00189 0.00000 0.01240 0.01247 2.03774 A62 1.28021 0.00717 0.00000 -0.04922 -0.04954 1.23067 A63 1.81091 -0.00224 0.00000 -0.07313 -0.07157 1.73934 A64 1.99316 -0.00275 0.00000 0.00164 0.00118 1.99434 A65 2.08785 0.00166 0.00000 0.03303 0.03107 2.11893 A66 2.09037 -0.00022 0.00000 0.02072 0.01624 2.10661 D1 0.45529 -0.00225 0.00000 0.02727 0.02772 0.48302 D2 1.89576 0.00427 0.00000 -0.02524 -0.02547 1.87029 D3 -2.19519 0.00053 0.00000 -0.09080 -0.09095 -2.28614 D4 2.59207 -0.00271 0.00000 0.02259 0.02300 2.61507 D5 -2.25065 0.00381 0.00000 -0.02993 -0.03019 -2.28084 D6 -0.05842 0.00007 0.00000 -0.09549 -0.09567 -0.15409 D7 -1.65577 -0.00288 0.00000 0.02140 0.02182 -1.63395 D8 -0.21530 0.00364 0.00000 -0.03111 -0.03138 -0.24668 D9 1.97693 -0.00010 0.00000 -0.09667 -0.09686 1.88007 D10 0.51650 0.00050 0.00000 -0.01442 -0.01454 0.50196 D11 2.65536 0.00022 0.00000 -0.01804 -0.01811 2.63725 D12 -1.59870 0.00013 0.00000 -0.01584 -0.01591 -1.61461 D13 -1.62618 0.00039 0.00000 -0.01369 -0.01375 -1.63993 D14 0.51268 0.00011 0.00000 -0.01731 -0.01732 0.49536 D15 2.54181 0.00002 0.00000 -0.01511 -0.01512 2.52669 D16 2.63244 0.00055 0.00000 -0.00779 -0.00784 2.62459 D17 -1.51189 0.00027 0.00000 -0.01141 -0.01141 -1.52330 D18 0.51724 0.00018 0.00000 -0.00921 -0.00921 0.50802 D19 -1.01646 0.00089 0.00000 -0.02658 -0.02683 -1.04329 D20 1.94756 0.00092 0.00000 -0.00446 -0.00394 1.94362 D21 -2.96403 -0.00003 0.00000 -0.02210 -0.02287 -2.98690 D22 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D23 1.63325 -0.00132 0.00000 0.09542 0.09550 1.72876 D24 -1.68591 -0.00129 0.00000 0.11754 0.11839 -1.56752 D25 -0.00004 0.00000 0.00000 -0.00001 -0.00001 -0.00005 D26 -1.90722 -0.00015 0.00000 0.02028 0.02136 -1.88586 D27 2.32681 -0.00126 0.00000 -0.01090 -0.01138 2.31543 D28 1.90720 0.00015 0.00000 -0.02031 -0.02138 1.88581 D29 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D30 -2.04915 -0.00111 0.00000 -0.03119 -0.03275 -2.08190 D31 -2.32679 0.00126 0.00000 0.01087 0.01135 -2.31544 D32 2.04921 0.00111 0.00000 0.03117 0.03272 2.08193 D33 0.00005 0.00000 0.00000 -0.00002 -0.00001 0.00004 D34 0.42928 0.00053 0.00000 0.01288 0.01285 0.44213 D35 2.54575 -0.00027 0.00000 0.01037 0.01022 2.55597 D36 -1.68999 0.00005 0.00000 0.00800 0.00784 -1.68215 D37 -2.47530 0.00165 0.00000 -0.02762 -0.02719 -2.50248 D38 -0.35883 0.00085 0.00000 -0.03014 -0.02982 -0.38864 D39 1.68861 0.00117 0.00000 -0.03250 -0.03219 1.65643 D40 -2.92440 0.00003 0.00000 -0.03222 -0.03233 -2.95673 D41 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D42 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D43 2.92434 -0.00003 0.00000 0.03219 0.03231 2.95665 D44 0.57009 0.00034 0.00000 -0.00582 -0.00574 0.56435 D45 2.70486 0.00003 0.00000 -0.00527 -0.00528 2.69958 D46 -1.54757 0.00016 0.00000 -0.00491 -0.00489 -1.55246 D47 -1.54692 0.00052 0.00000 -0.00467 -0.00458 -1.55151 D48 0.58785 0.00022 0.00000 -0.00413 -0.00413 0.58371 D49 2.61860 0.00034 0.00000 -0.00377 -0.00374 2.61486 D50 2.69732 0.00027 0.00000 -0.00502 -0.00491 2.69240 D51 -1.45110 -0.00004 0.00000 -0.00447 -0.00446 -1.45556 D52 0.57965 0.00009 0.00000 -0.00411 -0.00407 0.57558 D53 -1.08845 0.00006 0.00000 0.00894 0.00888 -1.07957 D54 3.05726 0.00007 0.00000 0.01170 0.01163 3.06890 D55 1.02808 0.00016 0.00000 0.00890 0.00883 1.03692 D56 3.06074 0.00013 0.00000 0.00756 0.00759 3.06833 D57 0.92327 0.00015 0.00000 0.01033 0.01034 0.93361 D58 -1.10591 0.00023 0.00000 0.00752 0.00754 -1.09837 D59 1.03026 0.00001 0.00000 0.00825 0.00824 1.03850 D60 -1.10721 0.00002 0.00000 0.01101 0.01099 -1.09622 D61 -3.13639 0.00011 0.00000 0.00820 0.00819 -3.12820 D62 -0.51608 -0.00050 0.00000 0.01442 0.01454 -0.50154 D63 1.59913 -0.00013 0.00000 0.01584 0.01591 1.61504 D64 -2.65494 -0.00022 0.00000 0.01805 0.01811 -2.63683 D65 1.62664 -0.00039 0.00000 0.01368 0.01374 1.64039 D66 -2.54133 -0.00003 0.00000 0.01510 0.01511 -2.52622 D67 -0.51222 -0.00011 0.00000 0.01731 0.01731 -0.49491 D68 -2.63199 -0.00055 0.00000 0.00780 0.00785 -2.62414 D69 -0.51677 -0.00018 0.00000 0.00921 0.00922 -0.50755 D70 1.51234 -0.00027 0.00000 0.01142 0.01142 1.52376 D71 -1.89611 -0.00427 0.00000 0.02520 0.02543 -1.87068 D72 -0.45571 0.00225 0.00000 -0.02729 -0.02774 -0.48345 D73 2.19469 -0.00053 0.00000 0.09075 0.09090 2.28559 D74 2.25026 -0.00381 0.00000 0.02990 0.03016 2.28042 D75 -2.59252 0.00272 0.00000 -0.02259 -0.02301 -2.61553 D76 0.05787 -0.00007 0.00000 0.09545 0.09563 0.15351 D77 0.21493 -0.00364 0.00000 0.03106 0.03133 0.24626 D78 1.65533 0.00289 0.00000 -0.02143 -0.02184 1.63349 D79 -1.97746 0.00010 0.00000 0.09661 0.09680 -1.88066 D80 1.08840 -0.00006 0.00000 -0.00894 -0.00888 1.07952 D81 -3.06078 -0.00014 0.00000 -0.00756 -0.00759 -3.06837 D82 -1.03031 -0.00001 0.00000 -0.00824 -0.00824 -1.03855 D83 -1.02815 -0.00016 0.00000 -0.00889 -0.00883 -1.03698 D84 1.10585 -0.00023 0.00000 -0.00752 -0.00754 1.09831 D85 3.13633 -0.00011 0.00000 -0.00820 -0.00819 3.12814 D86 -3.05731 -0.00007 0.00000 -0.01170 -0.01164 -3.06894 D87 -0.92331 -0.00015 0.00000 -0.01033 -0.01034 -0.93365 D88 1.10717 -0.00002 0.00000 -0.01101 -0.01099 1.09618 D89 -0.57040 -0.00034 0.00000 0.00582 0.00573 -0.56467 D90 1.54660 -0.00053 0.00000 0.00467 0.00458 1.55118 D91 -2.69764 -0.00027 0.00000 0.00501 0.00491 -2.69273 D92 -2.70518 -0.00003 0.00000 0.00527 0.00528 -2.69990 D93 -0.58818 -0.00022 0.00000 0.00412 0.00413 -0.58405 D94 1.45076 0.00004 0.00000 0.00447 0.00446 1.45522 D95 1.54726 -0.00016 0.00000 0.00491 0.00489 1.55215 D96 -2.61892 -0.00034 0.00000 0.00376 0.00373 -2.61519 D97 -0.57998 -0.00009 0.00000 0.00410 0.00406 -0.57592 D98 2.47575 -0.00165 0.00000 0.02758 0.02715 2.50290 D99 -0.42893 -0.00053 0.00000 -0.01290 -0.01286 -0.44179 D100 0.35929 -0.00085 0.00000 0.03011 0.02978 0.38908 D101 -2.54539 0.00027 0.00000 -0.01038 -0.01023 -2.55561 D102 -1.68814 -0.00117 0.00000 0.03247 0.03215 -1.65599 D103 1.69037 -0.00005 0.00000 -0.00801 -0.00786 1.68251 D104 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D105 -1.94761 -0.00092 0.00000 0.00450 0.00398 -1.94363 D106 1.68595 0.00129 0.00000 -0.11747 -0.11832 1.56763 D107 2.96408 0.00003 0.00000 0.02212 0.02289 2.98697 D108 1.01648 -0.00089 0.00000 0.02660 0.02685 1.04333 D109 -1.63314 0.00132 0.00000 -0.09537 -0.09545 -1.72859 Item Value Threshold Converged? Maximum Force 0.052710 0.000450 NO RMS Force 0.004068 0.000300 NO Maximum Displacement 0.194072 0.001800 NO RMS Displacement 0.049009 0.001200 NO Predicted change in Energy= 1.570825D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.834018 -1.531967 0.027688 2 6 0 1.165232 -0.733356 1.086946 3 6 0 0.669853 0.590717 0.632003 4 6 0 1.669521 1.553579 0.086010 5 6 0 2.876798 0.764367 -0.468333 6 6 0 2.462183 -0.604505 -1.042374 7 1 0 2.613806 -2.187602 0.461987 8 1 0 1.214772 2.168510 -0.715052 9 1 0 3.385455 1.358124 -1.248096 10 1 0 3.339876 -1.099816 -1.492925 11 6 0 -1.833916 -1.531940 0.027500 12 6 0 -2.462488 -0.604398 -1.042271 13 6 0 -2.876864 0.764470 -0.468033 14 6 0 -1.669367 1.553614 0.085931 15 6 0 -0.669738 0.590714 0.631943 16 6 0 -1.165198 -0.733378 1.086841 17 1 0 -2.613442 -2.187917 0.461743 18 1 0 -1.733342 -0.448574 -1.860125 19 1 0 -3.385770 1.358277 -1.247595 20 1 0 -1.214662 2.168298 -0.715350 21 1 0 -1.998089 2.264414 0.867933 22 1 0 -3.616612 0.611207 0.340756 23 1 0 -3.340367 -1.099675 -1.492501 24 1 0 -1.102331 -2.214598 -0.455527 25 1 0 1.102571 -2.214963 -0.455062 26 1 0 1.732716 -0.448699 -1.859946 27 1 0 3.616815 0.611112 0.340209 28 1 0 1.998501 2.264153 0.868110 29 1 0 -1.345058 -0.922732 2.126454 30 1 0 1.344898 -0.922749 2.126583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485624 0.000000 3 C 2.495248 1.485107 0.000000 4 C 3.090478 2.546813 1.491493 0.000000 5 C 2.570326 2.755272 2.472145 1.545208 0.000000 6 C 1.549131 2.496535 2.728469 2.561033 1.541182 7 H 1.107493 2.145639 3.395131 3.876786 3.106249 8 H 3.824743 3.416208 2.144977 1.107536 2.189707 9 H 3.519546 3.841366 3.390897 2.182308 1.104223 10 H 2.183261 3.393980 3.808182 3.510503 2.177019 11 C 3.667934 3.279489 3.337657 4.668824 5.264000 12 C 4.523844 4.208390 3.747405 4.796184 5.541741 13 C 5.264197 4.582573 3.717454 4.647502 5.753662 14 C 4.668824 3.777197 2.587917 3.338889 4.647337 15 C 3.337618 2.308096 1.339591 2.587912 3.717349 16 C 3.279459 2.330431 2.308142 3.777231 4.582526 17 H 4.516478 4.096950 4.304627 5.699451 6.302678 18 H 4.178952 4.143436 3.614716 4.401766 4.966055 19 H 6.101316 5.525996 4.535429 5.231885 6.338749 20 H 4.851650 4.163143 2.802769 3.055907 4.332676 21 H 5.459264 4.363622 3.158297 3.816813 5.272596 22 H 5.865201 5.023015 4.296397 5.375515 6.545415 23 H 5.410371 5.204628 4.842809 5.884763 6.570899 24 H 3.053135 3.116912 3.491869 4.709096 4.970701 25 H 1.111102 2.139363 3.039868 3.849169 3.467631 26 H 2.178737 3.014504 2.901701 2.792822 2.171874 27 H 2.805142 2.894040 2.961443 2.178259 1.106730 28 H 3.891515 3.118860 2.149753 1.106717 2.192451 29 H 3.857786 2.723600 2.929808 4.402638 5.234815 30 H 2.239585 1.071911 2.231599 3.225139 3.453500 6 7 8 9 10 6 C 0.000000 7 H 2.189130 0.000000 8 H 3.058233 4.724239 0.000000 9 H 2.178684 4.011483 2.377546 0.000000 10 H 1.103936 2.352050 3.975313 2.470524 0.000000 11 C 4.523409 4.516735 4.851722 6.100938 5.409856 12 C 4.924670 5.526127 4.617178 6.171895 5.840886 13 C 5.541604 6.302945 4.332878 6.338577 6.570679 14 C 4.795859 5.699446 3.055803 5.231546 5.884386 15 C 3.747108 4.304600 2.802716 4.535202 4.842517 16 C 4.208094 4.097082 4.163176 5.525826 5.204341 17 H 5.525534 5.227247 5.917645 7.175285 6.359771 18 H 4.277320 5.226291 4.105083 5.462675 5.128011 19 H 6.171968 7.175712 4.701603 6.771225 7.164965 20 H 4.616770 5.917529 2.429434 4.701199 5.659418 21 H 5.636843 6.422991 3.582948 5.855040 6.736882 22 H 6.351594 6.831261 5.184804 7.218814 7.394776 23 H 5.841009 6.360486 5.659925 7.164997 6.680243 24 H 3.955066 3.827823 4.964671 5.790745 4.695971 25 H 2.187934 1.767925 4.392610 4.313631 2.706704 26 H 1.106716 3.031745 2.903245 2.523987 1.772462 27 H 2.173117 2.975510 3.051044 1.770385 2.522767 28 H 3.477664 4.512389 1.769118 2.687537 4.323201 29 H 4.963650 4.476935 4.917587 6.242406 5.922826 30 H 3.375188 2.445579 4.200917 4.555734 4.136681 11 12 13 14 15 11 C 0.000000 12 C 1.549144 0.000000 13 C 2.570367 1.541186 0.000000 14 C 3.090491 2.561034 1.545210 0.000000 15 C 2.495260 2.728596 2.472153 1.491497 0.000000 16 C 1.485627 2.496540 2.755173 2.546830 1.485138 17 H 1.107490 2.189150 3.106519 3.877057 3.395253 18 H 2.178743 1.106716 2.171874 2.792846 2.902030 19 H 3.519584 2.178693 1.104224 2.182313 3.390966 20 H 3.824533 3.058069 2.189706 1.107539 2.144973 21 H 3.891733 3.477733 2.192460 1.106716 2.149763 22 H 2.805212 2.173122 1.106732 2.178263 2.961296 23 H 2.183266 1.103938 2.177018 3.510503 3.808272 24 H 1.111104 2.187930 3.467559 3.848913 3.039655 25 H 3.053251 3.955803 4.971226 4.709405 3.492061 26 H 4.178125 4.276981 4.965624 4.401121 3.614094 27 H 5.865230 6.351900 6.545581 5.375564 4.296517 28 H 5.459337 5.637247 5.272903 3.817057 3.158428 29 H 2.239582 3.375027 3.453178 3.225089 2.231622 30 H 3.857735 4.963785 5.234692 4.402548 2.929723 16 17 18 19 20 16 C 0.000000 17 H 2.145656 0.000000 18 H 3.014715 3.031659 0.000000 19 H 3.841296 4.011710 2.523970 0.000000 20 H 3.416147 4.724271 2.903026 2.377631 0.000000 21 H 3.119036 4.512970 3.856514 2.687416 1.769119 22 H 2.893783 2.975917 3.084432 1.770384 3.051107 23 H 3.393897 2.351969 1.772458 2.470540 3.975202 24 H 2.139360 1.767923 2.343056 4.313572 4.392027 25 H 3.116944 3.827534 3.624464 5.791491 4.964906 26 H 4.142765 5.225343 3.466058 5.462512 4.104364 27 H 5.023223 6.831210 5.881206 7.219112 5.184804 28 H 4.363717 6.423089 5.359926 5.855527 3.583427 29 H 1.071914 2.445558 4.033411 4.555406 4.200871 30 H 2.723510 4.476694 5.059075 6.242385 4.917570 21 22 23 24 25 21 H 0.000000 22 H 2.372894 0.000000 23 H 4.323245 2.522748 0.000000 24 H 4.755573 3.865340 2.706875 0.000000 25 H 5.606178 5.557990 4.696791 2.204903 0.000000 26 H 5.359217 5.880629 5.127861 3.623298 2.343175 27 H 5.876993 7.233427 7.395133 5.557713 3.865305 28 H 3.996590 5.877059 6.737308 5.605924 4.755624 29 H 3.488298 3.271337 4.136352 2.897320 3.784835 30 H 4.787251 5.491701 5.922902 3.784850 2.897142 26 27 28 29 30 26 H 0.000000 27 H 3.084430 0.000000 28 H 3.856487 2.372796 0.000000 29 H 5.058536 5.492133 4.787384 0.000000 30 H 4.033303 3.271922 3.488165 2.689955 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 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 -1.834039 -1.526857 0.014466 2 6 0 -1.165241 -0.758474 -1.066910 3 6 0 -0.669845 0.577907 -0.649523 4 6 0 -1.669502 1.555811 -0.130928 5 6 0 -2.876789 0.782576 0.445469 6 6 0 -2.462192 -0.569553 1.057922 7 1 0 -2.613834 -2.194480 -0.401155 8 1 0 -1.214746 2.193103 0.652458 9 1 0 -3.385439 1.398113 1.208161 10 1 0 -3.339893 -1.051937 1.522273 11 6 0 1.833895 -1.526872 0.014660 12 6 0 2.462478 -0.569511 1.057823 13 6 0 2.876872 0.782596 0.445175 14 6 0 1.669387 1.555805 -0.130845 15 6 0 0.669746 0.577889 -0.649461 16 6 0 1.165190 -0.758522 -1.066801 17 1 0 2.613414 -2.194855 -0.400893 18 1 0 1.733334 -0.390655 1.870952 19 1 0 3.385786 1.398165 1.207667 20 1 0 1.214688 2.192867 0.652765 21 1 0 1.998119 2.244244 -0.932598 22 1 0 3.616620 0.606556 -0.358963 23 1 0 3.340350 -1.051894 1.521856 24 1 0 1.102301 -2.195615 0.516762 25 1 0 -1.102601 -2.195965 0.516304 26 1 0 -1.732725 -0.390740 1.870771 27 1 0 -3.616807 0.606569 -0.358425 28 1 0 -1.998471 2.244029 -0.932774 29 1 0 1.345048 -0.977148 -2.100655 30 1 0 -1.344907 -0.977134 -2.100787 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6655154 0.6823211 0.5940245 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 415.7529186342 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= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\product opt TS pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999883 0.015311 0.000001 0.000006 Ang= 1.75 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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) = 0.907753991546E-01 A.U. after 14 cycles NFock= 13 Conv=0.65D-08 -V/T= 1.0021 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 0.002280208 -0.000378471 0.000384486 2 6 -0.059913120 -0.003225490 -0.000654163 3 6 0.003866978 0.003924405 0.000726915 4 6 -0.000106590 -0.000436357 -0.000534898 5 6 0.000261565 -0.000294513 -0.000104438 6 6 -0.000067867 0.000105657 0.000281513 7 1 -0.000157153 -0.000028328 0.000230362 8 1 -0.000133520 0.000056030 0.000070141 9 1 -0.000025447 0.000010121 -0.000005677 10 1 -0.000077211 -0.000096861 -0.000109889 11 6 -0.002276511 -0.000375195 0.000383362 12 6 0.000068987 0.000106241 0.000283510 13 6 -0.000258718 -0.000295482 -0.000103555 14 6 0.000106166 -0.000440486 -0.000535423 15 6 -0.003880208 0.003916141 0.000730856 16 6 0.059915548 -0.003206294 -0.000654479 17 1 0.000157000 -0.000026555 0.000230398 18 1 -0.000052969 0.000142426 -0.000011808 19 1 0.000026436 0.000009501 -0.000005506 20 1 0.000133059 0.000055593 0.000070820 21 1 -0.000230629 -0.000125893 0.000017231 22 1 -0.000004764 -0.000048807 -0.000029659 23 1 0.000077633 -0.000096436 -0.000109217 24 1 0.000340197 -0.000089550 -0.000340709 25 1 -0.000340827 -0.000089545 -0.000341602 26 1 0.000052935 0.000142247 -0.000012751 27 1 0.000005722 -0.000048870 -0.000029310 28 1 0.000229935 -0.000125070 0.000017201 29 1 -0.002307514 0.000480378 0.000076863 30 1 0.002310680 0.000479464 0.000079426 ------------------------------------------------------------------- Cartesian Forces: Max 0.059915548 RMS 0.008998358 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.044368528 RMS 0.003463241 Search for a saddle point. Step number 2 out of a maximum of 180 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 --- -0.01478 0.00066 0.00080 0.00196 0.00221 Eigenvalues --- 0.00454 0.00728 0.00829 0.00911 0.01267 Eigenvalues --- 0.01682 0.01895 0.02424 0.02541 0.02898 Eigenvalues --- 0.02950 0.03050 0.03059 0.03099 0.03111 Eigenvalues --- 0.03250 0.03399 0.03431 0.03490 0.03758 Eigenvalues --- 0.03823 0.04395 0.04457 0.04634 0.05035 Eigenvalues --- 0.05090 0.05517 0.05780 0.06457 0.06485 Eigenvalues --- 0.06543 0.06660 0.06721 0.07043 0.07082 Eigenvalues --- 0.07190 0.07316 0.07640 0.08539 0.09165 Eigenvalues --- 0.09293 0.09578 0.09598 0.11282 0.14180 Eigenvalues --- 0.14186 0.16289 0.16321 0.21695 0.23635 Eigenvalues --- 0.24187 0.24485 0.24796 0.25017 0.25265 Eigenvalues --- 0.25400 0.25406 0.25431 0.25431 0.25458 Eigenvalues --- 0.25466 0.25989 0.26065 0.26559 0.27232 Eigenvalues --- 0.27412 0.27512 0.31067 0.31452 0.32623 Eigenvalues --- 0.33894 0.34098 0.34583 0.34783 0.38408 Eigenvalues --- 0.39167 0.45402 0.45483 0.59007 Eigenvectors required to have negative eigenvalues: R6 A59 A10 A62 A14 1 -0.81042 -0.15662 0.15662 0.15662 -0.15661 D24 D106 D23 D109 D2 1 -0.13016 0.13010 -0.10056 0.10051 0.09223 RFO step: Lambda0=4.034156179D-02 Lambda=-6.65397390D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.455 Iteration 1 RMS(Cart)= 0.05255522 RMS(Int)= 0.00339030 Iteration 2 RMS(Cart)= 0.00690163 RMS(Int)= 0.00055707 Iteration 3 RMS(Cart)= 0.00001222 RMS(Int)= 0.00055702 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00055702 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80742 0.00098 0.00000 -0.00917 -0.00927 2.79815 R2 2.92743 0.00005 0.00000 0.00096 0.00092 2.92836 R3 2.09286 0.00000 0.00000 0.00175 0.00175 2.09461 R4 2.09968 0.00043 0.00000 -0.00261 -0.00261 2.09707 R5 2.80645 -0.00050 0.00000 -0.01378 -0.01340 2.79304 R6 4.40388 -0.04437 0.00000 0.25186 0.25085 4.65473 R7 2.02562 0.00038 0.00000 -0.00417 -0.00417 2.02145 R8 2.81851 -0.00070 0.00000 0.00774 0.00773 2.82624 R9 2.53146 -0.00745 0.00000 -0.00389 -0.00289 2.52857 R10 2.92002 -0.00043 0.00000 -0.00214 -0.00209 2.91793 R11 2.09294 0.00004 0.00000 0.00020 0.00020 2.09314 R12 2.09139 0.00000 0.00000 -0.00037 -0.00037 2.09103 R13 2.91241 0.00030 0.00000 0.00008 0.00017 2.91258 R14 2.08668 0.00000 0.00000 0.00011 0.00011 2.08679 R15 2.09142 -0.00001 0.00000 0.00027 0.00027 2.09169 R16 2.08614 0.00003 0.00000 0.00002 0.00002 2.08616 R17 2.09139 -0.00001 0.00000 -0.00066 -0.00066 2.09073 R18 2.92746 0.00005 0.00000 0.00096 0.00092 2.92838 R19 2.80743 0.00097 0.00000 -0.00917 -0.00927 2.79816 R20 2.09285 0.00000 0.00000 0.00175 0.00175 2.09460 R21 2.09968 0.00043 0.00000 -0.00262 -0.00262 2.09707 R22 2.91242 0.00029 0.00000 0.00008 0.00017 2.91259 R23 2.09139 -0.00001 0.00000 -0.00066 -0.00066 2.09073 R24 2.08614 0.00003 0.00000 0.00002 0.00002 2.08616 R25 2.92002 -0.00044 0.00000 -0.00215 -0.00209 2.91793 R26 2.08668 0.00000 0.00000 0.00011 0.00011 2.08679 R27 2.09142 -0.00001 0.00000 0.00027 0.00027 2.09169 R28 2.81852 -0.00070 0.00000 0.00773 0.00773 2.82625 R29 2.09295 0.00003 0.00000 0.00020 0.00020 2.09315 R30 2.09139 0.00000 0.00000 -0.00037 -0.00037 2.09102 R31 2.80650 -0.00052 0.00000 -0.01380 -0.01343 2.79308 R32 2.02562 0.00038 0.00000 -0.00418 -0.00418 2.02145 A1 1.93180 0.00091 0.00000 -0.00009 -0.00021 1.93160 A2 1.93435 -0.00001 0.00000 0.00106 0.00106 1.93541 A3 1.92183 -0.00066 0.00000 0.00347 0.00353 1.92537 A4 1.91749 -0.00075 0.00000 -0.00279 -0.00278 1.91471 A5 1.91224 0.00027 0.00000 0.00228 0.00233 1.91457 A6 1.84418 0.00020 0.00000 -0.00405 -0.00407 1.84011 A7 1.99436 -0.00220 0.00000 0.00614 0.00616 2.00052 A8 2.03771 -0.00141 0.00000 0.02531 0.02540 2.06311 A9 2.11894 0.00063 0.00000 0.01956 0.01824 2.13718 A10 1.23071 0.00691 0.00000 -0.05008 -0.05036 1.18035 A11 2.10662 0.00030 0.00000 0.01160 0.00734 2.11396 A12 1.73925 -0.00150 0.00000 -0.06923 -0.06794 1.67131 A13 2.05346 0.00351 0.00000 -0.01443 -0.01465 2.03880 A14 1.91089 -0.00691 0.00000 0.05008 0.05036 1.96125 A15 2.30532 0.00330 0.00000 -0.03108 -0.03149 2.27383 A16 1.90209 -0.00111 0.00000 0.00559 0.00562 1.90771 A17 1.92624 0.00048 0.00000 -0.00155 -0.00152 1.92472 A18 1.93374 0.00022 0.00000 -0.00325 -0.00331 1.93043 A19 1.92293 -0.00012 0.00000 -0.00253 -0.00265 1.92028 A20 1.92752 0.00070 0.00000 0.00181 0.00193 1.92945 A21 1.85116 -0.00011 0.00000 -0.00033 -0.00033 1.85082 A22 1.95744 -0.00031 0.00000 0.00046 0.00040 1.95783 A23 1.91623 0.00017 0.00000 0.00045 0.00044 1.91667 A24 1.90822 0.00004 0.00000 0.00012 0.00017 1.90838 A25 1.91612 -0.00009 0.00000 -0.00011 -0.00012 1.91599 A26 1.90604 0.00025 0.00000 -0.00061 -0.00056 1.90549 A27 1.85704 -0.00004 0.00000 -0.00036 -0.00037 1.85667 A28 1.96445 0.00055 0.00000 -0.00322 -0.00319 1.96126 A29 1.91313 -0.00012 0.00000 -0.00028 -0.00033 1.91280 A30 1.90424 -0.00017 0.00000 0.00119 0.00122 1.90546 A31 1.91414 -0.00045 0.00000 -0.00131 -0.00128 1.91286 A32 1.90438 0.00011 0.00000 0.00281 0.00276 1.90715 A33 1.86054 0.00005 0.00000 0.00107 0.00108 1.86162 A34 1.93179 0.00091 0.00000 -0.00010 -0.00021 1.93158 A35 1.91751 -0.00075 0.00000 -0.00279 -0.00278 1.91473 A36 1.91222 0.00027 0.00000 0.00227 0.00233 1.91454 A37 1.93437 -0.00001 0.00000 0.00106 0.00106 1.93543 A38 1.92182 -0.00066 0.00000 0.00347 0.00354 1.92536 A39 1.84418 0.00020 0.00000 -0.00404 -0.00406 1.84012 A40 1.96448 0.00055 0.00000 -0.00322 -0.00319 1.96129 A41 1.90423 -0.00017 0.00000 0.00119 0.00122 1.90545 A42 1.91312 -0.00012 0.00000 -0.00028 -0.00033 1.91279 A43 1.90438 0.00011 0.00000 0.00281 0.00276 1.90714 A44 1.91413 -0.00045 0.00000 -0.00131 -0.00128 1.91285 A45 1.86053 0.00005 0.00000 0.00107 0.00108 1.86161 A46 1.95743 -0.00031 0.00000 0.00046 0.00040 1.95783 A47 1.91612 -0.00009 0.00000 -0.00011 -0.00012 1.91600 A48 1.90604 0.00025 0.00000 -0.00061 -0.00056 1.90549 A49 1.91623 0.00017 0.00000 0.00045 0.00044 1.91667 A50 1.90822 0.00004 0.00000 0.00012 0.00017 1.90839 A51 1.85703 -0.00004 0.00000 -0.00036 -0.00037 1.85666 A52 1.90210 -0.00111 0.00000 0.00558 0.00561 1.90771 A53 1.92292 -0.00012 0.00000 -0.00253 -0.00265 1.92027 A54 1.92753 0.00070 0.00000 0.00181 0.00193 1.92946 A55 1.92623 0.00048 0.00000 -0.00155 -0.00152 1.92471 A56 1.93375 0.00022 0.00000 -0.00324 -0.00330 1.93045 A57 1.85115 -0.00011 0.00000 -0.00033 -0.00033 1.85082 A58 2.30532 0.00330 0.00000 -0.03107 -0.03148 2.27384 A59 1.91092 -0.00691 0.00000 0.05007 0.05035 1.96127 A60 2.05344 0.00351 0.00000 -0.01443 -0.01466 2.03878 A61 2.03774 -0.00142 0.00000 0.02527 0.02536 2.06310 A62 1.23067 0.00692 0.00000 -0.05006 -0.05034 1.18032 A63 1.73934 -0.00150 0.00000 -0.06918 -0.06789 1.67146 A64 1.99434 -0.00220 0.00000 0.00612 0.00615 2.00049 A65 2.11893 0.00063 0.00000 0.01956 0.01825 2.13717 A66 2.10661 0.00029 0.00000 0.01161 0.00735 2.11396 D1 0.48302 -0.00257 0.00000 0.01725 0.01764 0.50066 D2 1.87029 0.00411 0.00000 -0.02986 -0.03017 1.84012 D3 -2.28614 0.00099 0.00000 -0.09015 -0.09003 -2.37618 D4 2.61507 -0.00290 0.00000 0.01438 0.01469 2.62976 D5 -2.28084 0.00378 0.00000 -0.03274 -0.03312 -2.31396 D6 -0.15409 0.00065 0.00000 -0.09302 -0.09298 -0.24707 D7 -1.63395 -0.00307 0.00000 0.01215 0.01249 -1.62147 D8 -0.24668 0.00362 0.00000 -0.03497 -0.03533 -0.28201 D9 1.88007 0.00049 0.00000 -0.09525 -0.09519 1.78488 D10 0.50196 0.00061 0.00000 -0.00839 -0.00848 0.49349 D11 2.63725 0.00032 0.00000 -0.01246 -0.01253 2.62472 D12 -1.61461 0.00023 0.00000 -0.01066 -0.01072 -1.62533 D13 -1.63993 0.00052 0.00000 -0.00777 -0.00779 -1.64771 D14 0.49536 0.00023 0.00000 -0.01185 -0.01184 0.48352 D15 2.52669 0.00013 0.00000 -0.01004 -0.01004 2.51665 D16 2.62459 0.00055 0.00000 -0.00260 -0.00263 2.62196 D17 -1.52330 0.00026 0.00000 -0.00668 -0.00668 -1.52999 D18 0.50802 0.00017 0.00000 -0.00487 -0.00488 0.50314 D19 -1.04329 0.00158 0.00000 -0.01336 -0.01360 -1.05689 D20 1.94362 0.00126 0.00000 0.00969 0.01013 1.95374 D21 -2.98690 0.00032 0.00000 -0.02303 -0.02370 -3.01061 D22 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 D23 1.72876 -0.00187 0.00000 0.09508 0.09506 1.82382 D24 -1.56752 -0.00218 0.00000 0.11814 0.11879 -1.44874 D25 -0.00005 0.00000 0.00000 -0.00002 -0.00002 -0.00007 D26 -1.88586 -0.00066 0.00000 0.01903 0.02031 -1.86555 D27 2.31543 -0.00141 0.00000 -0.01492 -0.01566 2.29977 D28 1.88581 0.00066 0.00000 -0.01907 -0.02035 1.86546 D29 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 D30 -2.08190 -0.00075 0.00000 -0.03397 -0.03599 -2.11789 D31 -2.31544 0.00141 0.00000 0.01489 0.01564 -2.29980 D32 2.08193 0.00075 0.00000 0.03394 0.03597 2.11790 D33 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D34 0.44213 0.00017 0.00000 0.00640 0.00629 0.44842 D35 2.55597 -0.00040 0.00000 0.00589 0.00566 2.56162 D36 -1.68215 -0.00011 0.00000 0.00253 0.00230 -1.67985 D37 -2.50248 0.00165 0.00000 -0.03224 -0.03173 -2.53421 D38 -0.38864 0.00109 0.00000 -0.03275 -0.03236 -0.42101 D39 1.65643 0.00138 0.00000 -0.03611 -0.03572 1.62071 D40 -2.95673 0.00059 0.00000 -0.03150 -0.03157 -2.98830 D41 0.00000 0.00000 0.00000 -0.00003 -0.00004 -0.00004 D42 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D43 2.95665 -0.00059 0.00000 0.03146 0.03153 2.98818 D44 0.56435 0.00021 0.00000 -0.00612 -0.00607 0.55828 D45 2.69958 0.00000 0.00000 -0.00562 -0.00564 2.69393 D46 -1.55246 0.00007 0.00000 -0.00573 -0.00574 -1.55821 D47 -1.55151 0.00041 0.00000 -0.00619 -0.00611 -1.55762 D48 0.58371 0.00020 0.00000 -0.00569 -0.00569 0.57803 D49 2.61486 0.00027 0.00000 -0.00581 -0.00579 2.60907 D50 2.69240 0.00020 0.00000 -0.00535 -0.00526 2.68714 D51 -1.45556 -0.00001 0.00000 -0.00485 -0.00483 -1.46039 D52 0.57558 0.00006 0.00000 -0.00496 -0.00493 0.57065 D53 -1.07957 -0.00006 0.00000 0.00910 0.00902 -1.07055 D54 3.06890 0.00003 0.00000 0.01260 0.01253 3.08143 D55 1.03692 0.00016 0.00000 0.01045 0.01038 1.04730 D56 3.06833 0.00000 0.00000 0.00828 0.00827 3.07660 D57 0.93361 0.00010 0.00000 0.01178 0.01179 0.94540 D58 -1.09837 0.00023 0.00000 0.00963 0.00964 -1.08873 D59 1.03850 -0.00004 0.00000 0.00913 0.00911 1.04761 D60 -1.09622 0.00005 0.00000 0.01263 0.01262 -1.08360 D61 -3.12820 0.00018 0.00000 0.01048 0.01047 -3.11773 D62 -0.50154 -0.00061 0.00000 0.00840 0.00849 -0.49305 D63 1.61504 -0.00023 0.00000 0.01067 0.01073 1.62578 D64 -2.63683 -0.00032 0.00000 0.01248 0.01254 -2.62429 D65 1.64039 -0.00052 0.00000 0.00777 0.00779 1.64818 D66 -2.52622 -0.00014 0.00000 0.01004 0.01004 -2.51618 D67 -0.49491 -0.00023 0.00000 0.01185 0.01184 -0.48306 D68 -2.62414 -0.00055 0.00000 0.00261 0.00265 -2.62149 D69 -0.50755 -0.00017 0.00000 0.00488 0.00489 -0.50266 D70 1.52376 -0.00026 0.00000 0.00669 0.00670 1.53045 D71 -1.87068 -0.00412 0.00000 0.02983 0.03014 -1.84053 D72 -0.48345 0.00257 0.00000 -0.01729 -0.01767 -0.50112 D73 2.28559 -0.00099 0.00000 0.09007 0.08996 2.37555 D74 2.28042 -0.00378 0.00000 0.03272 0.03310 2.31352 D75 -2.61553 0.00290 0.00000 -0.01440 -0.01472 -2.63025 D76 0.15351 -0.00065 0.00000 0.09296 0.09292 0.24642 D77 0.24626 -0.00362 0.00000 0.03493 0.03529 0.28155 D78 1.63349 0.00307 0.00000 -0.01219 -0.01253 1.62096 D79 -1.88066 -0.00049 0.00000 0.09517 0.09510 -1.78556 D80 1.07952 0.00006 0.00000 -0.00910 -0.00902 1.07050 D81 -3.06837 0.00000 0.00000 -0.00828 -0.00827 -3.07665 D82 -1.03855 0.00004 0.00000 -0.00913 -0.00911 -1.04765 D83 -1.03698 -0.00016 0.00000 -0.01044 -0.01038 -1.04736 D84 1.09831 -0.00023 0.00000 -0.00963 -0.00963 1.08868 D85 3.12814 -0.00018 0.00000 -0.01047 -0.01047 3.11767 D86 -3.06894 -0.00003 0.00000 -0.01260 -0.01253 -3.08148 D87 -0.93365 -0.00010 0.00000 -0.01179 -0.01179 -0.94544 D88 1.09618 -0.00005 0.00000 -0.01263 -0.01262 1.08355 D89 -0.56467 -0.00021 0.00000 0.00612 0.00607 -0.55860 D90 1.55118 -0.00041 0.00000 0.00619 0.00611 1.55729 D91 -2.69273 -0.00020 0.00000 0.00535 0.00526 -2.68747 D92 -2.69990 0.00000 0.00000 0.00562 0.00565 -2.69425 D93 -0.58405 -0.00020 0.00000 0.00569 0.00568 -0.57837 D94 1.45522 0.00001 0.00000 0.00485 0.00483 1.46006 D95 1.55215 -0.00007 0.00000 0.00573 0.00574 1.55789 D96 -2.61519 -0.00027 0.00000 0.00580 0.00578 -2.60941 D97 -0.57592 -0.00006 0.00000 0.00496 0.00493 -0.57099 D98 2.50290 -0.00166 0.00000 0.03218 0.03166 2.53457 D99 -0.44179 -0.00017 0.00000 -0.00643 -0.00631 -0.44810 D100 0.38908 -0.00109 0.00000 0.03269 0.03230 0.42138 D101 -2.55561 0.00040 0.00000 -0.00591 -0.00568 -2.56129 D102 -1.65599 -0.00138 0.00000 0.03604 0.03565 -1.62034 D103 1.68251 0.00011 0.00000 -0.00256 -0.00233 1.68018 D104 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 D105 -1.94363 -0.00126 0.00000 -0.00962 -0.01005 -1.95369 D106 1.56763 0.00219 0.00000 -0.11803 -0.11867 1.44896 D107 2.98697 -0.00032 0.00000 0.02305 0.02372 3.01069 D108 1.04333 -0.00158 0.00000 0.01341 0.01364 1.05697 D109 -1.72859 0.00187 0.00000 -0.09500 -0.09498 -1.82357 Item Value Threshold Converged? Maximum Force 0.044369 0.000450 NO RMS Force 0.003463 0.000300 NO Maximum Displacement 0.246102 0.001800 NO RMS Displacement 0.058394 0.001200 NO Predicted change in Energy= 1.468586D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.931540 -1.533315 0.036901 2 6 0 1.231602 -0.754130 1.083555 3 6 0 0.669078 0.532017 0.621040 4 6 0 1.636046 1.534075 0.075491 5 6 0 2.878983 0.798886 -0.471184 6 6 0 2.530112 -0.591245 -1.038059 7 1 0 2.735814 -2.155173 0.478524 8 1 0 1.160855 2.126705 -0.730647 9 1 0 3.362078 1.410841 -1.253213 10 1 0 3.434713 -1.051947 -1.471817 11 6 0 -1.931396 -1.533272 0.036660 12 6 0 -2.530389 -0.591074 -1.037971 13 6 0 -2.879060 0.799008 -0.470848 14 6 0 -1.635928 1.534124 0.075481 15 6 0 -0.668985 0.532022 0.621005 16 6 0 -1.231574 -0.754147 1.083441 17 1 0 -2.735410 -2.155523 0.478193 18 1 0 -1.805204 -0.476376 -1.865616 19 1 0 -3.362412 1.411046 -1.252655 20 1 0 -1.160802 2.126548 -0.730850 21 1 0 -1.926862 2.260519 0.857848 22 1 0 -3.623258 0.684476 0.340464 23 1 0 -3.435154 -1.051740 -1.471429 24 1 0 -1.232479 -2.250075 -0.442074 25 1 0 1.232803 -2.250499 -0.441524 26 1 0 1.804607 -0.476629 -1.865436 27 1 0 3.623451 0.684424 0.339889 28 1 0 1.927227 2.260295 0.857931 29 1 0 -1.339115 -0.967568 2.126108 30 1 0 1.338893 -0.967589 2.126240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480719 0.000000 3 C 2.490106 1.478015 0.000000 4 C 3.081832 2.532913 1.495584 0.000000 5 C 2.568065 2.746440 2.479486 1.544101 0.000000 6 C 1.549620 2.492770 2.734552 2.560533 1.541273 7 H 1.108420 2.142811 3.393037 3.870721 3.106269 8 H 3.818223 3.405223 2.147541 1.107644 2.186867 9 H 3.518365 3.832299 3.396676 2.181704 1.104283 10 H 2.183455 3.387081 3.812838 3.509541 2.176163 11 C 3.862937 3.421639 3.371852 4.704973 5.369973 12 C 4.685294 4.322041 3.774949 4.807830 5.613781 13 C 5.370234 4.661110 3.721933 4.607058 5.758042 14 C 4.705050 3.804608 2.571945 3.271973 4.606933 15 C 3.371873 2.341019 1.338063 2.571938 3.721850 16 C 3.421643 2.463176 2.341049 3.804624 4.661056 17 H 4.728880 4.250595 4.339794 5.734538 6.414924 18 H 4.324344 4.242282 3.649984 4.433059 5.050974 19 H 6.193396 5.590245 4.531703 5.173364 6.319846 20 H 4.852485 4.161005 2.778235 2.970448 4.260278 21 H 5.473061 4.372064 3.127730 3.719423 5.196040 22 H 5.988867 5.117758 4.304197 5.334070 6.553701 23 H 5.595389 5.328708 4.871491 5.898853 6.655345 24 H 3.279356 3.261456 3.533577 4.776620 5.118703 25 H 1.109719 2.136584 3.031373 3.840952 3.465477 26 H 2.179812 3.016934 2.913650 2.799739 2.173743 27 H 2.805838 2.888497 2.971632 2.177520 1.106875 28 H 3.881441 3.101863 2.150814 1.106523 2.192738 29 H 3.921995 2.782276 2.923495 4.394864 5.259147 30 H 2.244240 1.069704 2.227801 3.248413 3.498416 6 7 8 9 10 6 C 0.000000 7 H 2.188198 0.000000 8 H 3.058858 4.719859 0.000000 9 H 2.178717 4.013425 2.372956 0.000000 10 H 1.103946 2.347211 3.977887 2.473538 0.000000 11 C 4.684815 4.729150 4.852444 6.192935 5.594846 12 C 5.060501 5.699041 4.594132 6.226970 5.998589 13 C 5.613703 6.415240 4.260421 6.319671 6.655201 14 C 4.807603 5.734586 2.970352 5.173073 5.898583 15 C 3.774711 4.339813 2.778182 4.531500 4.871263 16 C 4.321756 4.250761 4.161002 5.590060 5.328439 17 H 5.698395 5.471224 5.914360 7.272969 6.564361 18 H 4.415089 5.379052 4.106299 5.535109 5.286122 19 H 6.227123 7.273463 4.609188 6.724491 7.232930 20 H 4.593867 5.914333 2.321657 4.608855 5.636543 21 H 5.620643 6.432944 3.474941 5.757727 6.719096 22 H 6.433642 6.965664 5.110288 7.201551 7.490960 23 H 5.998688 6.565115 5.636893 7.232861 6.869866 24 H 4.154997 4.074783 4.996751 5.930448 4.927328 25 H 2.189061 1.764828 4.387332 4.312547 2.710431 26 H 1.106366 3.029654 2.911959 2.522514 1.772899 27 H 2.172892 2.978327 3.048048 1.770303 2.516522 28 H 3.476999 4.504899 1.768828 2.690223 4.321016 29 H 5.012433 4.553020 4.897492 6.259222 5.978430 30 H 3.401973 2.465099 4.215228 4.601185 4.164804 11 12 13 14 15 11 C 0.000000 12 C 1.549633 0.000000 13 C 2.568104 1.541275 0.000000 14 C 3.081838 2.560527 1.544101 0.000000 15 C 2.490096 2.734661 2.479487 1.495588 0.000000 16 C 1.480722 2.492770 2.746328 2.532917 1.478033 17 H 1.108416 2.188216 3.106536 3.870985 3.393140 18 H 2.179818 1.106365 2.173740 2.799753 2.913957 19 H 3.518401 2.178723 1.104283 2.181707 3.396739 20 H 3.818006 3.058686 2.186864 1.107646 2.147535 21 H 3.881651 3.477061 2.192744 1.106522 2.150825 22 H 2.805904 2.172895 1.106877 2.177521 2.971477 23 H 2.183459 1.103947 2.176159 3.509535 3.812908 24 H 1.109720 2.189052 3.465395 3.840676 3.031126 25 H 3.279517 4.155846 5.119352 4.777057 3.533863 26 H 4.323446 4.414746 5.050629 4.432557 3.649441 27 H 5.988860 6.433905 6.553859 5.334132 4.304330 28 H 5.473080 5.620950 5.196287 3.719626 3.127839 29 H 2.244240 3.401805 3.498057 3.248327 2.227819 30 H 3.921879 5.012518 5.258979 4.394739 2.923378 16 17 18 19 20 16 C 0.000000 17 H 2.142826 0.000000 18 H 3.017142 3.029563 0.000000 19 H 3.832216 4.013649 2.522495 0.000000 20 H 3.405152 4.719884 2.911728 2.373039 0.000000 21 H 3.102020 4.505475 3.862984 2.690099 1.768829 22 H 2.888219 2.978731 3.085399 1.770303 3.048110 23 H 3.386988 2.347127 1.772896 2.473553 3.977769 24 H 2.136585 1.764832 2.345313 4.312477 4.386725 25 H 3.261555 4.074508 3.795397 5.931345 4.997158 26 H 4.241613 5.378014 3.609811 5.535061 4.105784 27 H 5.117970 6.965596 5.973441 7.201837 5.110310 28 H 4.372154 6.433026 5.370113 5.758131 3.475346 29 H 1.069705 2.465056 4.048749 4.600823 4.215158 30 H 2.782137 4.552713 5.105051 6.259162 4.897460 21 22 23 24 25 21 H 0.000000 22 H 2.372626 0.000000 23 H 4.321057 2.516503 0.000000 24 H 4.745252 3.865201 2.710600 0.000000 25 H 5.658721 5.727732 4.928240 2.465282 0.000000 26 H 5.369554 5.972929 5.285932 3.794069 2.345442 27 H 5.792955 7.246709 7.491264 5.727373 3.865174 28 H 3.854088 5.793001 6.719420 5.658373 4.745320 29 H 3.517737 3.336927 4.164461 2.872587 3.854012 30 H 4.763890 5.526415 5.978447 3.853954 2.872373 26 27 28 29 30 26 H 0.000000 27 H 3.085400 0.000000 28 H 3.862966 2.372533 0.000000 29 H 5.104550 5.526908 4.764069 0.000000 30 H 4.048630 3.337574 3.517666 2.678008 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 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 -1.931581 -1.521797 0.051161 2 6 0 -1.231619 -0.806253 -1.039975 3 6 0 -0.669062 0.505108 -0.654762 4 6 0 -1.636005 1.537861 -0.169776 5 6 0 -2.878964 0.836517 0.419646 6 6 0 -2.530132 -0.517451 1.068190 7 1 0 -2.735870 -2.168797 -0.352704 8 1 0 -1.160802 2.177370 0.599694 9 1 0 -3.362046 1.493909 1.163895 10 1 0 -3.434747 -0.951518 1.528573 11 6 0 1.931355 -1.521841 0.051420 12 6 0 2.530368 -0.517419 1.068120 13 6 0 2.879078 0.836467 0.419335 14 6 0 1.635968 1.537824 -0.169751 15 6 0 0.669001 0.505079 -0.654720 16 6 0 1.231557 -0.806329 -1.039846 17 1 0 2.735354 -2.169270 -0.352322 18 1 0 1.805183 -0.353685 1.887475 19 1 0 3.362444 1.493903 1.163363 20 1 0 1.160855 2.177165 0.599919 21 1 0 1.926925 2.216399 -0.993930 22 1 0 3.623277 0.673870 -0.383726 23 1 0 3.435119 -0.951515 1.528212 24 1 0 1.232417 -2.208887 0.571931 25 1 0 -1.232865 -2.209278 0.571393 26 1 0 -1.804628 -0.353853 1.887290 27 1 0 -3.623432 0.674043 -0.383189 28 1 0 -1.927164 2.216272 -0.994021 29 1 0 1.339097 -1.081382 -2.067976 30 1 0 -1.338911 -1.081340 -2.068120 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6757686 0.6643372 0.5802507 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 414.2612050247 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= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\product opt TS pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999855 0.017024 0.000001 0.000006 Ang= 1.95 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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) = 0.105385819353 A.U. after 16 cycles NFock= 15 Conv=0.34D-08 -V/T= 1.0024 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 0.004042269 -0.000208863 0.000610410 2 6 -0.053887757 -0.005788577 -0.001231412 3 6 0.004632684 0.006317478 0.000993417 4 6 -0.000079228 -0.000634325 -0.000843321 5 6 0.000420949 -0.000461786 -0.000140064 6 6 -0.000013255 0.000155885 0.000440925 7 1 -0.000245272 -0.000040175 0.000393692 8 1 -0.000217493 0.000098895 0.000086314 9 1 -0.000026260 0.000008220 -0.000004865 10 1 -0.000146883 -0.000162165 -0.000237376 11 6 -0.004037833 -0.000208029 0.000609185 12 6 0.000014063 0.000155721 0.000442017 13 6 -0.000419318 -0.000462248 -0.000139554 14 6 0.000079276 -0.000636188 -0.000842586 15 6 -0.004639720 0.006316086 0.000996413 16 6 0.053886544 -0.005779054 -0.001227438 17 1 0.000245313 -0.000039174 0.000393724 18 1 -0.000027737 0.000264780 0.000026740 19 1 0.000026853 0.000007815 -0.000004863 20 1 0.000217309 0.000098802 0.000086866 21 1 -0.000372070 -0.000173233 0.000025377 22 1 0.000005460 -0.000069686 -0.000036450 23 1 0.000147028 -0.000161915 -0.000237054 24 1 0.000878501 -0.000308357 -0.000660093 25 1 -0.000878998 -0.000307983 -0.000660950 26 1 0.000027773 0.000264760 0.000026263 27 1 -0.000004952 -0.000069795 -0.000036284 28 1 0.000371494 -0.000172763 0.000025149 29 1 -0.003893447 0.000998557 0.000571742 30 1 0.003894707 0.000997317 0.000574073 ------------------------------------------------------------------- Cartesian Forces: Max 0.053887757 RMS 0.008216631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037031870 RMS 0.002960209 Search for a saddle point. Step number 3 out of a maximum of 180 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 --- -0.01498 0.00069 0.00080 0.00196 0.00221 Eigenvalues --- 0.00453 0.00727 0.00828 0.00910 0.01264 Eigenvalues --- 0.01680 0.01845 0.02423 0.02538 0.02897 Eigenvalues --- 0.02949 0.03050 0.03059 0.03099 0.03111 Eigenvalues --- 0.03249 0.03399 0.03431 0.03483 0.03756 Eigenvalues --- 0.03822 0.04391 0.04448 0.04593 0.05024 Eigenvalues --- 0.05044 0.05508 0.05775 0.06453 0.06484 Eigenvalues --- 0.06536 0.06660 0.06718 0.07043 0.07082 Eigenvalues --- 0.07189 0.07315 0.07638 0.08531 0.09163 Eigenvalues --- 0.09286 0.09577 0.09597 0.11247 0.14143 Eigenvalues --- 0.14159 0.16284 0.16308 0.21640 0.23632 Eigenvalues --- 0.24179 0.24484 0.24789 0.25016 0.25263 Eigenvalues --- 0.25400 0.25406 0.25431 0.25431 0.25458 Eigenvalues --- 0.25466 0.25988 0.26062 0.26553 0.27230 Eigenvalues --- 0.27412 0.27511 0.31060 0.31448 0.32559 Eigenvalues --- 0.33891 0.34080 0.34582 0.34780 0.38405 Eigenvalues --- 0.39165 0.45376 0.45477 0.58961 Eigenvectors required to have negative eigenvalues: R6 A59 A62 A10 A14 1 -0.80223 -0.15814 0.15814 0.15814 -0.15814 D24 D106 D23 D109 D2 1 -0.13743 0.13731 -0.10291 0.10282 0.09487 RFO step: Lambda0=3.425378180D-02 Lambda=-4.32227482D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.468 Iteration 1 RMS(Cart)= 0.05476003 RMS(Int)= 0.00358985 Iteration 2 RMS(Cart)= 0.00718994 RMS(Int)= 0.00053788 Iteration 3 RMS(Cart)= 0.00001307 RMS(Int)= 0.00053782 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00053782 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79815 0.00142 0.00000 -0.00672 -0.00687 2.79129 R2 2.92836 0.00001 0.00000 -0.00086 -0.00088 2.92748 R3 2.09461 0.00000 0.00000 0.00081 0.00081 2.09542 R4 2.09707 0.00104 0.00000 0.00218 0.00218 2.09924 R5 2.79304 0.00112 0.00000 -0.00822 -0.00781 2.78524 R6 4.65473 -0.03703 0.00000 0.25589 0.25479 4.90951 R7 2.02145 0.00075 0.00000 -0.00225 -0.00225 2.01920 R8 2.82624 -0.00058 0.00000 0.00797 0.00795 2.83419 R9 2.52857 -0.00508 0.00000 -0.00188 -0.00077 2.52780 R10 2.91793 -0.00011 0.00000 -0.00207 -0.00197 2.91596 R11 2.09314 0.00008 0.00000 0.00053 0.00053 2.09367 R12 2.09103 0.00000 0.00000 -0.00008 -0.00008 2.09094 R13 2.91258 0.00014 0.00000 -0.00063 -0.00049 2.91209 R14 2.08679 0.00000 0.00000 0.00021 0.00021 2.08700 R15 2.09169 -0.00002 0.00000 0.00025 0.00025 2.09195 R16 2.08616 0.00004 0.00000 0.00017 0.00017 2.08632 R17 2.09073 -0.00001 0.00000 -0.00047 -0.00047 2.09026 R18 2.92838 0.00001 0.00000 -0.00085 -0.00087 2.92751 R19 2.79816 0.00141 0.00000 -0.00672 -0.00686 2.79130 R20 2.09460 0.00000 0.00000 0.00081 0.00081 2.09541 R21 2.09707 0.00104 0.00000 0.00217 0.00217 2.09924 R22 2.91259 0.00014 0.00000 -0.00063 -0.00049 2.91210 R23 2.09073 -0.00001 0.00000 -0.00047 -0.00047 2.09025 R24 2.08616 0.00004 0.00000 0.00017 0.00017 2.08632 R25 2.91793 -0.00012 0.00000 -0.00206 -0.00196 2.91597 R26 2.08679 0.00000 0.00000 0.00021 0.00021 2.08700 R27 2.09169 -0.00002 0.00000 0.00025 0.00025 2.09195 R28 2.82625 -0.00058 0.00000 0.00797 0.00794 2.83419 R29 2.09315 0.00008 0.00000 0.00053 0.00053 2.09367 R30 2.09102 0.00000 0.00000 -0.00008 -0.00008 2.09094 R31 2.79308 0.00112 0.00000 -0.00821 -0.00780 2.78528 R32 2.02145 0.00075 0.00000 -0.00226 -0.00226 2.01919 A1 1.93160 0.00089 0.00000 0.00171 0.00149 1.93308 A2 1.93541 -0.00005 0.00000 0.00183 0.00186 1.93727 A3 1.92537 -0.00076 0.00000 -0.00360 -0.00350 1.92187 A4 1.91471 -0.00062 0.00000 -0.00005 -0.00001 1.91471 A5 1.91457 0.00024 0.00000 0.00165 0.00175 1.91632 A6 1.84011 0.00027 0.00000 -0.00169 -0.00173 1.83838 A7 2.00052 -0.00190 0.00000 0.00674 0.00704 2.00756 A8 2.06311 -0.00111 0.00000 0.03010 0.03005 2.09316 A9 2.13718 0.00006 0.00000 0.01074 0.00979 2.14697 A10 1.18035 0.00635 0.00000 -0.05111 -0.05133 1.12902 A11 2.11396 0.00085 0.00000 0.00667 0.00266 2.11662 A12 1.67131 -0.00085 0.00000 -0.06159 -0.06032 1.61099 A13 2.03880 0.00276 0.00000 -0.01656 -0.01684 2.02196 A14 1.96125 -0.00635 0.00000 0.05112 0.05133 2.01258 A15 2.27383 0.00346 0.00000 -0.03092 -0.03120 2.24264 A16 1.90771 -0.00077 0.00000 0.00836 0.00837 1.91609 A17 1.92472 0.00027 0.00000 -0.00235 -0.00233 1.92240 A18 1.93043 0.00023 0.00000 -0.00383 -0.00387 1.92656 A19 1.92028 -0.00008 0.00000 -0.00238 -0.00248 1.91780 A20 1.92945 0.00042 0.00000 0.00009 0.00019 1.92964 A21 1.85082 -0.00004 0.00000 -0.00028 -0.00029 1.85053 A22 1.95783 -0.00004 0.00000 0.00045 0.00047 1.95831 A23 1.91667 0.00002 0.00000 -0.00012 -0.00016 1.91651 A24 1.90838 0.00003 0.00000 0.00034 0.00037 1.90876 A25 1.91599 -0.00011 0.00000 0.00010 0.00007 1.91606 A26 1.90549 0.00010 0.00000 -0.00050 -0.00048 1.90500 A27 1.85667 0.00001 0.00000 -0.00032 -0.00032 1.85635 A28 1.96126 0.00053 0.00000 -0.00415 -0.00413 1.95712 A29 1.91280 -0.00017 0.00000 0.00016 0.00012 1.91292 A30 1.90546 -0.00007 0.00000 0.00199 0.00203 1.90748 A31 1.91286 -0.00037 0.00000 -0.00052 -0.00049 1.91237 A32 1.90715 0.00002 0.00000 0.00241 0.00237 1.90952 A33 1.86162 0.00003 0.00000 0.00036 0.00036 1.86198 A34 1.93158 0.00089 0.00000 0.00169 0.00146 1.93304 A35 1.91473 -0.00062 0.00000 -0.00005 -0.00001 1.91472 A36 1.91454 0.00024 0.00000 0.00165 0.00175 1.91629 A37 1.93543 -0.00005 0.00000 0.00182 0.00185 1.93729 A38 1.92536 -0.00076 0.00000 -0.00357 -0.00347 1.92189 A39 1.84012 0.00027 0.00000 -0.00169 -0.00172 1.83840 A40 1.96129 0.00053 0.00000 -0.00415 -0.00413 1.95716 A41 1.90545 -0.00007 0.00000 0.00199 0.00202 1.90747 A42 1.91279 -0.00017 0.00000 0.00016 0.00011 1.91291 A43 1.90714 0.00002 0.00000 0.00241 0.00237 1.90951 A44 1.91285 -0.00037 0.00000 -0.00052 -0.00049 1.91236 A45 1.86161 0.00003 0.00000 0.00037 0.00037 1.86198 A46 1.95783 -0.00004 0.00000 0.00046 0.00048 1.95830 A47 1.91600 -0.00011 0.00000 0.00010 0.00007 1.91607 A48 1.90549 0.00010 0.00000 -0.00050 -0.00049 1.90500 A49 1.91667 0.00002 0.00000 -0.00012 -0.00016 1.91652 A50 1.90839 0.00003 0.00000 0.00034 0.00037 1.90875 A51 1.85666 0.00001 0.00000 -0.00032 -0.00031 1.85635 A52 1.90771 -0.00077 0.00000 0.00833 0.00835 1.91606 A53 1.92027 -0.00008 0.00000 -0.00237 -0.00248 1.91779 A54 1.92946 0.00042 0.00000 0.00009 0.00019 1.92965 A55 1.92471 0.00027 0.00000 -0.00235 -0.00233 1.92238 A56 1.93045 0.00023 0.00000 -0.00381 -0.00386 1.92659 A57 1.85082 -0.00004 0.00000 -0.00028 -0.00028 1.85054 A58 2.27384 0.00346 0.00000 -0.03089 -0.03117 2.24267 A59 1.96127 -0.00635 0.00000 0.05111 0.05132 2.01259 A60 2.03878 0.00277 0.00000 -0.01659 -0.01687 2.02192 A61 2.06310 -0.00111 0.00000 0.02998 0.02994 2.09304 A62 1.18032 0.00635 0.00000 -0.05111 -0.05133 1.12900 A63 1.67146 -0.00085 0.00000 -0.06142 -0.06015 1.61131 A64 2.00049 -0.00190 0.00000 0.00670 0.00699 2.00748 A65 2.13717 0.00006 0.00000 0.01075 0.00981 2.14698 A66 2.11396 0.00085 0.00000 0.00668 0.00269 2.11665 D1 0.50066 -0.00261 0.00000 0.01294 0.01327 0.51393 D2 1.84012 0.00370 0.00000 -0.03432 -0.03470 1.80542 D3 -2.37618 0.00133 0.00000 -0.08727 -0.08704 -2.46321 D4 2.62976 -0.00283 0.00000 0.01531 0.01556 2.64533 D5 -2.31396 0.00348 0.00000 -0.03195 -0.03241 -2.34637 D6 -0.24707 0.00112 0.00000 -0.08490 -0.08474 -0.33182 D7 -1.62147 -0.00299 0.00000 0.01213 0.01243 -1.60904 D8 -0.28201 0.00331 0.00000 -0.03513 -0.03554 -0.31755 D9 1.78488 0.00095 0.00000 -0.08808 -0.08788 1.69700 D10 0.49349 0.00066 0.00000 -0.00493 -0.00501 0.48847 D11 2.62472 0.00043 0.00000 -0.00829 -0.00835 2.61637 D12 -1.62533 0.00033 0.00000 -0.00663 -0.00669 -1.63202 D13 -1.64771 0.00055 0.00000 -0.00834 -0.00835 -1.65606 D14 0.48352 0.00032 0.00000 -0.01171 -0.01169 0.47184 D15 2.51665 0.00023 0.00000 -0.01004 -0.01002 2.50663 D16 2.62196 0.00045 0.00000 -0.00722 -0.00725 2.61470 D17 -1.52999 0.00021 0.00000 -0.01058 -0.01059 -1.54058 D18 0.50314 0.00012 0.00000 -0.00891 -0.00893 0.49421 D19 -1.05689 0.00190 0.00000 -0.00743 -0.00763 -1.06452 D20 1.95374 0.00132 0.00000 0.01555 0.01593 1.96967 D21 -3.01061 0.00058 0.00000 -0.02292 -0.02350 -3.03411 D22 0.00002 0.00000 0.00000 0.00006 0.00006 0.00008 D23 1.82382 -0.00211 0.00000 0.09200 0.09194 1.91576 D24 -1.44874 -0.00269 0.00000 0.11497 0.11550 -1.33323 D25 -0.00007 0.00000 0.00000 -0.00006 -0.00006 -0.00013 D26 -1.86555 -0.00085 0.00000 0.02240 0.02373 -1.84183 D27 2.29977 -0.00129 0.00000 -0.01747 -0.01827 2.28150 D28 1.86546 0.00085 0.00000 -0.02251 -0.02384 1.84162 D29 -0.00002 0.00000 0.00000 -0.00005 -0.00005 -0.00007 D30 -2.11789 -0.00044 0.00000 -0.03992 -0.04205 -2.15994 D31 -2.29980 0.00129 0.00000 0.01743 0.01823 -2.28157 D32 2.11790 0.00044 0.00000 0.03989 0.04202 2.15992 D33 0.00004 0.00000 0.00000 0.00002 0.00003 0.00006 D34 0.44842 -0.00001 0.00000 0.00376 0.00358 0.45199 D35 2.56162 -0.00042 0.00000 0.00470 0.00441 2.56603 D36 -1.67985 -0.00017 0.00000 0.00060 0.00031 -1.67953 D37 -2.53421 0.00159 0.00000 -0.03178 -0.03125 -2.56547 D38 -0.42101 0.00118 0.00000 -0.03084 -0.03042 -0.45143 D39 1.62071 0.00143 0.00000 -0.03494 -0.03452 1.58619 D40 -2.98830 0.00092 0.00000 -0.02972 -0.02980 -3.01810 D41 -0.00004 0.00000 0.00000 -0.00010 -0.00010 -0.00014 D42 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00008 D43 2.98818 -0.00092 0.00000 0.02962 0.02970 3.01788 D44 0.55828 0.00012 0.00000 -0.00547 -0.00545 0.55284 D45 2.69393 -0.00003 0.00000 -0.00512 -0.00514 2.68879 D46 -1.55821 0.00000 0.00000 -0.00537 -0.00540 -1.56361 D47 -1.55762 0.00032 0.00000 -0.00641 -0.00635 -1.56397 D48 0.57803 0.00016 0.00000 -0.00606 -0.00604 0.57199 D49 2.60907 0.00020 0.00000 -0.00631 -0.00630 2.60277 D50 2.68714 0.00017 0.00000 -0.00468 -0.00461 2.68253 D51 -1.46039 0.00002 0.00000 -0.00433 -0.00431 -1.46470 D52 0.57065 0.00005 0.00000 -0.00458 -0.00457 0.56608 D53 -1.07055 -0.00017 0.00000 0.00783 0.00775 -1.06280 D54 3.08143 -0.00005 0.00000 0.01080 0.01074 3.09217 D55 1.04730 0.00011 0.00000 0.00928 0.00922 1.05653 D56 3.07660 -0.00009 0.00000 0.00760 0.00757 3.08417 D57 0.94540 0.00004 0.00000 0.01057 0.01057 0.95596 D58 -1.08873 0.00019 0.00000 0.00905 0.00905 -1.07968 D59 1.04761 -0.00009 0.00000 0.00821 0.00819 1.05580 D60 -1.08360 0.00004 0.00000 0.01119 0.01119 -1.07241 D61 -3.11773 0.00019 0.00000 0.00967 0.00967 -3.10806 D62 -0.49305 -0.00066 0.00000 0.00496 0.00504 -0.48801 D63 1.62578 -0.00033 0.00000 0.00665 0.00671 1.63249 D64 -2.62429 -0.00042 0.00000 0.00832 0.00838 -2.61591 D65 1.64818 -0.00055 0.00000 0.00835 0.00835 1.65653 D66 -2.51618 -0.00023 0.00000 0.01004 0.01003 -2.50615 D67 -0.48306 -0.00032 0.00000 0.01171 0.01169 -0.47137 D68 -2.62149 -0.00045 0.00000 0.00723 0.00727 -2.61422 D69 -0.50266 -0.00012 0.00000 0.00892 0.00894 -0.49372 D70 1.53045 -0.00021 0.00000 0.01059 0.01061 1.54106 D71 -1.84053 -0.00370 0.00000 0.03428 0.03466 -1.80587 D72 -0.50112 0.00261 0.00000 -0.01303 -0.01336 -0.51448 D73 2.37555 -0.00133 0.00000 0.08707 0.08684 2.46239 D74 2.31352 -0.00348 0.00000 0.03194 0.03239 2.34592 D75 -2.63025 0.00283 0.00000 -0.01537 -0.01563 -2.64588 D76 0.24642 -0.00112 0.00000 0.08473 0.08457 0.33099 D77 0.28155 -0.00331 0.00000 0.03509 0.03551 0.31706 D78 1.62096 0.00299 0.00000 -0.01222 -0.01251 1.60844 D79 -1.78556 -0.00095 0.00000 0.08788 0.08769 -1.69787 D80 1.07050 0.00017 0.00000 -0.00782 -0.00774 1.06275 D81 -3.07665 0.00009 0.00000 -0.00759 -0.00757 -3.08421 D82 -1.04765 0.00009 0.00000 -0.00820 -0.00818 -1.05584 D83 -1.04736 -0.00011 0.00000 -0.00927 -0.00922 -1.05658 D84 1.08868 -0.00019 0.00000 -0.00904 -0.00904 1.07964 D85 3.11767 -0.00019 0.00000 -0.00966 -0.00966 3.10802 D86 -3.08148 0.00005 0.00000 -0.01080 -0.01074 -3.09222 D87 -0.94544 -0.00004 0.00000 -0.01056 -0.01056 -0.95600 D88 1.08355 -0.00004 0.00000 -0.01118 -0.01118 1.07238 D89 -0.55860 -0.00012 0.00000 0.00552 0.00549 -0.55311 D90 1.55729 -0.00032 0.00000 0.00644 0.00637 1.56366 D91 -2.68747 -0.00017 0.00000 0.00472 0.00465 -2.68283 D92 -2.69425 0.00004 0.00000 0.00516 0.00518 -2.68907 D93 -0.57837 -0.00016 0.00000 0.00608 0.00607 -0.57230 D94 1.46006 -0.00001 0.00000 0.00436 0.00434 1.46440 D95 1.55789 0.00000 0.00000 0.00541 0.00544 1.56333 D96 -2.60941 -0.00020 0.00000 0.00634 0.00633 -2.60308 D97 -0.57099 -0.00005 0.00000 0.00461 0.00460 -0.56639 D98 2.53457 -0.00159 0.00000 0.03157 0.03104 2.56561 D99 -0.44810 0.00001 0.00000 -0.00386 -0.00368 -0.45179 D100 0.42138 -0.00118 0.00000 0.03064 0.03023 0.45160 D101 -2.56129 0.00042 0.00000 -0.00479 -0.00450 -2.56579 D102 -1.62034 -0.00143 0.00000 0.03473 0.03430 -1.58603 D103 1.68018 0.00017 0.00000 -0.00071 -0.00043 1.67976 D104 0.00002 0.00000 0.00000 0.00006 0.00006 0.00008 D105 -1.95369 -0.00132 0.00000 -0.01532 -0.01570 -1.96939 D106 1.44896 0.00269 0.00000 -0.11463 -0.11517 1.33379 D107 3.01069 -0.00058 0.00000 0.02295 0.02353 3.03422 D108 1.05697 -0.00190 0.00000 0.00758 0.00777 1.06475 D109 -1.82357 0.00211 0.00000 -0.09174 -0.09169 -1.91526 Item Value Threshold Converged? Maximum Force 0.037032 0.000450 NO RMS Force 0.002960 0.000300 NO Maximum Displacement 0.255156 0.001800 NO RMS Displacement 0.060871 0.001200 NO Predicted change in Energy= 1.322134D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.036003 -1.531138 0.047691 2 6 0 1.298997 -0.775141 1.080683 3 6 0 0.668853 0.471442 0.610280 4 6 0 1.602376 1.510208 0.063593 5 6 0 2.880416 0.832872 -0.473872 6 6 0 2.601826 -0.575947 -1.032744 7 1 0 2.862355 -2.117426 0.498195 8 1 0 1.107324 2.078723 -0.748324 9 1 0 3.336237 1.462729 -1.258213 10 1 0 3.532250 -0.998784 -1.450374 11 6 0 -2.035773 -1.531071 0.047360 12 6 0 -2.602020 -0.575661 -1.032682 13 6 0 -2.880508 0.833037 -0.473450 14 6 0 -1.602335 1.510315 0.063778 15 6 0 -0.668800 0.471480 0.610318 16 6 0 -1.299006 -0.775152 1.080586 17 1 0 -2.861868 -2.117852 0.497680 18 1 0 -1.882689 -0.503177 -1.869819 19 1 0 -3.336589 1.463032 -1.257528 20 1 0 -1.107374 2.078750 -0.748252 21 1 0 -1.854569 2.251462 0.845680 22 1 0 -3.626870 0.759469 0.340802 23 1 0 -3.532560 -0.998464 -1.450085 24 1 0 -1.367332 -2.280975 -0.426835 25 1 0 1.367825 -2.281503 -0.426150 26 1 0 1.882209 -0.503673 -1.869655 27 1 0 3.627022 0.759500 0.340172 28 1 0 1.854796 2.251302 0.845490 29 1 0 -1.342319 -1.016806 2.120510 30 1 0 1.341893 -1.016863 2.120611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.477085 0.000000 3 C 2.489162 1.473883 0.000000 4 C 3.072144 2.519789 1.499789 0.000000 5 C 2.563904 2.739203 2.489383 1.543061 0.000000 6 C 1.549156 2.490706 2.744619 2.559863 1.541013 7 H 1.108848 2.141287 3.395033 3.864732 3.106364 8 H 3.811453 3.395077 2.149747 1.107923 2.184336 9 H 3.515569 3.824767 3.404240 2.180756 1.104393 10 H 2.183198 3.382852 3.821897 3.508782 2.175640 11 C 4.071777 3.572097 3.412029 4.741917 5.479857 12 C 4.857098 4.441175 3.807146 4.819711 5.687999 13 C 5.480237 4.740236 3.728698 4.565439 5.760924 14 C 4.742172 3.830814 2.556603 3.204712 4.565419 15 C 3.412182 2.376454 1.337654 2.556582 3.728674 16 C 3.572209 2.598003 2.376480 3.830818 4.740217 17 H 4.953369 4.410846 4.379853 5.768945 6.528745 18 H 4.482153 4.347707 3.689328 4.465141 5.140123 19 H 6.287559 5.653788 4.529407 5.112824 6.297807 20 H 4.852384 4.156961 2.753912 2.885321 4.186880 21 H 5.484651 4.377274 3.097022 3.620992 5.116023 22 H 6.115629 5.212160 4.313793 5.290129 6.558494 23 H 5.791025 5.458810 4.904855 5.912041 6.740404 24 H 3.517119 3.413130 3.577353 4.840739 5.267032 25 H 1.110871 2.131762 3.023484 3.830397 3.462592 26 H 2.180723 3.019657 2.927996 2.805615 2.175082 27 H 2.804266 2.884993 2.984409 2.176981 1.107010 28 H 3.869905 3.086031 2.151670 1.106480 2.191929 29 H 3.996771 2.848893 2.922413 4.391804 5.289955 30 H 2.245721 1.068512 2.224665 3.268832 3.538349 6 7 8 9 10 6 C 0.000000 7 H 2.188105 0.000000 8 H 3.059690 4.716101 0.000000 9 H 2.178622 4.015849 2.368013 0.000000 10 H 1.104036 2.344577 3.980476 2.476770 0.000000 11 C 4.856564 4.953658 4.852091 6.286959 5.790460 12 C 5.203846 5.880477 4.570103 6.282419 6.163016 13 C 5.688061 6.529150 4.186896 6.297642 6.740432 14 C 4.819733 5.769114 2.885282 5.112673 5.912039 15 C 3.807067 4.379962 2.753862 4.529273 4.904789 16 C 4.440984 4.411100 4.156915 5.653634 5.458645 17 H 5.879764 5.724223 5.909167 7.370225 6.777313 18 H 4.562551 5.543350 4.106597 5.610351 5.453726 19 H 6.282734 7.370831 4.515167 6.672826 7.299225 20 H 4.570177 5.909338 2.214698 4.514999 5.611622 21 H 5.601979 6.438734 3.368011 5.656229 6.697296 22 H 6.516642 7.100094 5.033808 7.178877 7.586354 23 H 6.163067 6.778113 5.611602 7.298949 7.064810 24 H 4.362163 4.332745 5.023370 6.068778 5.166968 25 H 2.190807 1.764923 4.379866 4.311177 2.716457 26 H 1.106116 3.028464 2.920034 2.520872 1.773010 27 H 2.172405 2.981005 3.045332 1.770288 2.511295 28 H 3.475508 4.496840 1.768825 2.691111 4.318322 29 H 5.068891 4.639241 4.879884 6.281143 6.042596 30 H 3.424250 2.480984 4.227110 4.641361 4.189263 11 12 13 14 15 11 C 0.000000 12 C 1.549173 0.000000 13 C 2.563948 1.541015 0.000000 14 C 3.072160 2.559860 1.543063 0.000000 15 C 2.489126 2.744684 2.489363 1.499791 0.000000 16 C 1.477090 2.490691 2.739060 2.519775 1.473907 17 H 1.108843 2.188123 3.106636 3.865008 3.395124 18 H 2.180728 1.106114 2.175077 2.805627 2.928235 19 H 3.515609 2.178627 1.104392 2.180761 3.404280 20 H 3.811264 3.059536 2.184336 1.107925 2.149739 21 H 3.870104 3.475564 2.191936 1.106477 2.151692 22 H 2.804331 2.172406 1.107011 2.176982 2.984250 23 H 2.183205 1.104035 2.175635 3.508778 3.821926 24 H 1.110869 2.190799 3.462506 3.830118 3.023184 25 H 3.517363 4.363193 5.267916 4.841463 3.577852 26 H 4.481192 4.562238 5.140006 4.465015 3.689017 27 H 6.115530 6.516774 6.558608 5.290207 4.313934 28 H 5.484513 5.602004 5.116071 3.621035 3.097033 29 H 2.245729 3.424044 3.537877 3.268654 2.224703 30 H 3.996424 5.068763 5.289608 4.391545 2.922162 16 17 18 19 20 16 C 0.000000 17 H 2.141298 0.000000 18 H 3.019858 3.028369 0.000000 19 H 3.824656 4.016074 2.520854 0.000000 20 H 3.395016 4.716149 2.919825 2.368095 0.000000 21 H 3.086134 4.497406 3.868173 2.691002 1.768827 22 H 2.884665 2.981411 3.085982 1.770289 3.045390 23 H 3.382740 2.344493 1.773009 2.476782 3.980370 24 H 2.131780 1.764929 2.346990 4.311104 4.379280 25 H 3.413406 4.332499 3.976490 6.069947 5.024159 26 H 4.347155 5.542212 3.764899 5.610570 4.106588 27 H 5.212401 7.099976 6.069212 7.179100 5.033844 28 H 4.377347 6.438742 5.378555 5.656371 3.368121 29 H 1.068511 2.480908 4.059377 4.640889 4.226993 30 H 2.848583 4.638715 5.156096 6.280915 4.879764 21 22 23 24 25 21 H 0.000000 22 H 2.371075 0.000000 23 H 4.318358 2.511275 0.000000 24 H 4.732830 3.865110 2.716632 0.000000 25 H 5.705186 5.897686 5.168018 2.735158 0.000000 26 H 5.378413 6.068904 5.453493 3.974928 2.347121 27 H 5.703448 7.253891 7.586506 5.897149 3.865090 28 H 3.709365 5.703414 6.697332 5.704599 4.732920 29 H 3.545302 3.397306 4.188872 2.843891 3.928081 30 H 4.746025 5.568812 6.042392 3.927767 2.843585 26 27 28 29 30 26 H 0.000000 27 H 3.085987 0.000000 28 H 3.868159 2.370992 0.000000 29 H 5.155804 5.569490 4.746341 0.000000 30 H 4.059252 3.398124 3.545406 2.684212 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.036083 -1.512188 0.089049 2 6 0 -1.299021 -0.855289 -1.009588 3 6 0 -0.668819 0.429516 -0.656809 4 6 0 -1.602296 1.514554 -0.208834 5 6 0 -2.880380 0.890047 0.389105 6 6 0 -2.601873 -0.460884 1.076230 7 1 0 -2.862459 -2.137687 -0.305157 8 1 0 -1.107226 2.155891 0.546869 9 1 0 -3.336180 1.589954 1.111643 10 1 0 -3.532326 -0.843119 1.531256 11 6 0 2.035693 -1.512299 0.089456 12 6 0 2.601973 -0.460870 1.076250 13 6 0 2.880545 0.889878 0.388788 14 6 0 1.602416 1.514479 -0.208962 15 6 0 0.668835 0.429482 -0.656823 16 6 0 1.298983 -0.855423 -1.009437 17 1 0 2.861764 -2.138356 -0.304487 18 1 0 1.882633 -0.311025 1.903041 19 1 0 3.336647 1.589851 1.111070 20 1 0 1.107472 2.155799 0.546841 21 1 0 1.854701 2.179904 -1.056224 22 1 0 3.626915 0.741074 -0.415116 23 1 0 3.532485 -0.843189 1.531084 24 1 0 1.367205 -2.214959 0.631141 25 1 0 -1.367953 -2.215409 0.630451 26 1 0 -1.882266 -0.311342 1.902847 27 1 0 -3.626976 0.741534 -0.414641 28 1 0 -1.854664 2.179952 -1.056097 29 1 0 1.342299 -1.192482 -2.022467 30 1 0 -1.341913 -1.192410 -2.022617 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6895831 0.6455699 0.5657556 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 412.7439688736 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= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\product opt TS pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999837 0.018039 0.000005 0.000011 Ang= 2.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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) = 0.118649223828 A.U. after 16 cycles NFock= 15 Conv=0.34D-08 -V/T= 1.0027 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 0.004316647 -0.000120724 0.000719685 2 6 -0.048159246 -0.007565339 -0.002039885 3 6 0.004534726 0.007271477 0.001224385 4 6 -0.000057785 -0.000663088 -0.000940091 5 6 0.000498805 -0.000521422 -0.000167811 6 6 0.000104044 0.000200687 0.000534418 7 1 -0.000292129 -0.000038335 0.000470467 8 1 -0.000271003 0.000123358 0.000071086 9 1 -0.000009384 -0.000000182 0.000005467 10 1 -0.000190761 -0.000199221 -0.000327055 11 6 -0.004305597 -0.000123854 0.000717958 12 6 -0.000103258 0.000199746 0.000535133 13 6 -0.000497694 -0.000521098 -0.000167385 14 6 0.000058713 -0.000662881 -0.000933978 15 6 -0.004536966 0.007279400 0.001230661 16 6 0.048152699 -0.007565288 -0.002030937 17 1 0.000292620 -0.000037707 0.000470843 18 1 0.000027599 0.000338770 0.000079564 19 1 0.000009894 -0.000000349 0.000005284 20 1 0.000271223 0.000123336 0.000071902 21 1 -0.000439662 -0.000176717 0.000030420 22 1 0.000019657 -0.000078101 -0.000028815 23 1 0.000190728 -0.000199258 -0.000326834 24 1 0.000679912 -0.000239041 -0.000740145 25 1 -0.000680451 -0.000238178 -0.000740168 26 1 -0.000027552 0.000338937 0.000079544 27 1 -0.000019565 -0.000078403 -0.000028726 28 1 0.000438935 -0.000176868 0.000030039 29 1 -0.004918359 0.001668037 0.001096220 30 1 0.004913213 0.001662305 0.001098751 ------------------------------------------------------------------- Cartesian Forces: Max 0.048159246 RMS 0.007463779 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031039891 RMS 0.002548000 Search for a saddle point. Step number 4 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.01330 0.00068 0.00080 0.00196 0.00220 Eigenvalues --- 0.00452 0.00725 0.00791 0.00911 0.01259 Eigenvalues --- 0.01677 0.01791 0.02421 0.02534 0.02895 Eigenvalues --- 0.02947 0.03050 0.03059 0.03099 0.03111 Eigenvalues --- 0.03243 0.03398 0.03430 0.03474 0.03755 Eigenvalues --- 0.03821 0.04381 0.04419 0.04539 0.04966 Eigenvalues --- 0.05008 0.05497 0.05769 0.06450 0.06484 Eigenvalues --- 0.06530 0.06660 0.06715 0.07043 0.07080 Eigenvalues --- 0.07188 0.07314 0.07634 0.08521 0.09159 Eigenvalues --- 0.09274 0.09577 0.09596 0.11192 0.14093 Eigenvalues --- 0.14129 0.16279 0.16291 0.21561 0.23627 Eigenvalues --- 0.24177 0.24484 0.24778 0.25015 0.25260 Eigenvalues --- 0.25400 0.25406 0.25431 0.25431 0.25458 Eigenvalues --- 0.25466 0.25986 0.26058 0.26542 0.27226 Eigenvalues --- 0.27411 0.27509 0.31056 0.31443 0.32483 Eigenvalues --- 0.33886 0.34053 0.34581 0.34777 0.38403 Eigenvalues --- 0.39162 0.45374 0.45469 0.58892 Eigenvectors required to have negative eigenvalues: R6 A62 A14 A59 A10 1 -0.79346 0.15959 -0.15958 -0.15958 0.15957 D24 D106 D23 D109 D2 1 -0.14456 0.14406 -0.10152 0.10113 0.09826 RFO step: Lambda0=2.958800189D-02 Lambda=-2.95549660D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.461 Iteration 1 RMS(Cart)= 0.06871115 RMS(Int)= 0.00352490 Iteration 2 RMS(Cart)= 0.00668438 RMS(Int)= 0.00054362 Iteration 3 RMS(Cart)= 0.00001241 RMS(Int)= 0.00054357 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00054357 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79129 0.00153 0.00000 -0.00499 -0.00529 2.78600 R2 2.92748 0.00001 0.00000 -0.00179 -0.00180 2.92568 R3 2.09542 -0.00001 0.00000 0.00087 0.00087 2.09629 R4 2.09924 0.00089 0.00000 0.00101 0.00101 2.10026 R5 2.78524 0.00173 0.00000 -0.00455 -0.00413 2.78110 R6 4.90951 -0.03104 0.00000 0.25423 0.25296 5.16247 R7 2.01920 0.00089 0.00000 0.00006 0.00006 2.01926 R8 2.83419 -0.00047 0.00000 0.00790 0.00784 2.84203 R9 2.52780 -0.00386 0.00000 -0.00069 0.00058 2.52838 R10 2.91596 0.00000 0.00000 -0.00222 -0.00199 2.91398 R11 2.09367 0.00013 0.00000 0.00106 0.00106 2.09473 R12 2.09094 0.00000 0.00000 0.00017 0.00017 2.09112 R13 2.91209 0.00000 0.00000 -0.00100 -0.00071 2.91138 R14 2.08700 -0.00001 0.00000 0.00030 0.00030 2.08730 R15 2.09195 -0.00003 0.00000 0.00023 0.00023 2.09217 R16 2.08632 0.00004 0.00000 0.00027 0.00027 2.08659 R17 2.09026 -0.00002 0.00000 -0.00029 -0.00029 2.08996 R18 2.92751 0.00001 0.00000 -0.00175 -0.00176 2.92575 R19 2.79130 0.00153 0.00000 -0.00497 -0.00526 2.78603 R20 2.09541 -0.00001 0.00000 0.00086 0.00086 2.09627 R21 2.09924 0.00089 0.00000 0.00099 0.00099 2.10023 R22 2.91210 0.00000 0.00000 -0.00099 -0.00072 2.91138 R23 2.09025 -0.00002 0.00000 -0.00029 -0.00029 2.08996 R24 2.08632 0.00004 0.00000 0.00026 0.00026 2.08659 R25 2.91597 0.00000 0.00000 -0.00219 -0.00195 2.91401 R26 2.08700 -0.00001 0.00000 0.00029 0.00029 2.08729 R27 2.09195 -0.00003 0.00000 0.00023 0.00023 2.09217 R28 2.83419 -0.00047 0.00000 0.00789 0.00784 2.84203 R29 2.09367 0.00013 0.00000 0.00105 0.00105 2.09472 R30 2.09094 0.00000 0.00000 0.00016 0.00016 2.09110 R31 2.78528 0.00173 0.00000 -0.00445 -0.00403 2.78125 R32 2.01919 0.00089 0.00000 0.00004 0.00004 2.01924 A1 1.93308 0.00082 0.00000 0.00256 0.00200 1.93508 A2 1.93727 -0.00009 0.00000 0.00056 0.00069 1.93797 A3 1.92187 -0.00064 0.00000 -0.00274 -0.00255 1.91932 A4 1.91471 -0.00053 0.00000 0.00038 0.00052 1.91522 A5 1.91632 0.00014 0.00000 0.00115 0.00136 1.91768 A6 1.83838 0.00026 0.00000 -0.00213 -0.00222 1.83616 A7 2.00756 -0.00163 0.00000 0.01002 0.01100 2.01856 A8 2.09316 -0.00086 0.00000 0.04741 0.04735 2.14051 A9 2.14697 -0.00024 0.00000 0.00281 0.00265 2.14963 A10 1.12902 0.00569 0.00000 -0.05138 -0.05153 1.07749 A11 2.11662 0.00124 0.00000 -0.00161 -0.00507 2.11155 A12 1.61099 -0.00035 0.00000 -0.05515 -0.05408 1.55691 A13 2.02196 0.00230 0.00000 -0.01629 -0.01684 2.00513 A14 2.01258 -0.00569 0.00000 0.05140 0.05155 2.06414 A15 2.24264 0.00328 0.00000 -0.03129 -0.03150 2.21113 A16 1.91609 -0.00057 0.00000 0.01089 0.01089 1.92697 A17 1.92240 0.00015 0.00000 -0.00327 -0.00326 1.91914 A18 1.92656 0.00024 0.00000 -0.00463 -0.00466 1.92190 A19 1.91780 -0.00001 0.00000 -0.00246 -0.00256 1.91523 A20 1.92964 0.00022 0.00000 -0.00063 -0.00052 1.92912 A21 1.85053 -0.00001 0.00000 -0.00044 -0.00045 1.85008 A22 1.95831 0.00011 0.00000 0.00005 0.00026 1.95857 A23 1.91651 -0.00004 0.00000 -0.00039 -0.00049 1.91603 A24 1.90876 0.00001 0.00000 0.00068 0.00066 1.90941 A25 1.91606 -0.00012 0.00000 0.00023 0.00015 1.91621 A26 1.90500 0.00001 0.00000 -0.00019 -0.00023 1.90477 A27 1.85635 0.00003 0.00000 -0.00040 -0.00037 1.85598 A28 1.95712 0.00051 0.00000 -0.00455 -0.00454 1.95258 A29 1.91292 -0.00018 0.00000 0.00029 0.00025 1.91316 A30 1.90748 -0.00004 0.00000 0.00223 0.00227 1.90975 A31 1.91237 -0.00033 0.00000 0.00015 0.00018 1.91255 A32 1.90952 -0.00001 0.00000 0.00225 0.00222 1.91173 A33 1.86198 0.00003 0.00000 -0.00014 -0.00014 1.86184 A34 1.93304 0.00082 0.00000 0.00246 0.00190 1.93495 A35 1.91472 -0.00053 0.00000 0.00038 0.00052 1.91524 A36 1.91629 0.00014 0.00000 0.00115 0.00135 1.91765 A37 1.93729 -0.00009 0.00000 0.00053 0.00067 1.93796 A38 1.92189 -0.00064 0.00000 -0.00262 -0.00243 1.91946 A39 1.83840 0.00026 0.00000 -0.00211 -0.00220 1.83620 A40 1.95716 0.00051 0.00000 -0.00452 -0.00451 1.95265 A41 1.90747 -0.00004 0.00000 0.00220 0.00224 1.90971 A42 1.91291 -0.00018 0.00000 0.00030 0.00025 1.91316 A43 1.90951 -0.00001 0.00000 0.00223 0.00220 1.91171 A44 1.91236 -0.00033 0.00000 0.00015 0.00017 1.91254 A45 1.86198 0.00003 0.00000 -0.00013 -0.00013 1.86186 A46 1.95830 0.00011 0.00000 0.00007 0.00027 1.95857 A47 1.91607 -0.00012 0.00000 0.00023 0.00015 1.91621 A48 1.90500 0.00001 0.00000 -0.00020 -0.00024 1.90476 A49 1.91652 -0.00004 0.00000 -0.00038 -0.00048 1.91604 A50 1.90875 0.00001 0.00000 0.00066 0.00064 1.90939 A51 1.85635 0.00003 0.00000 -0.00040 -0.00036 1.85598 A52 1.91606 -0.00057 0.00000 0.01077 0.01078 1.92684 A53 1.91779 -0.00001 0.00000 -0.00245 -0.00255 1.91524 A54 1.92965 0.00023 0.00000 -0.00062 -0.00052 1.92913 A55 1.92238 0.00015 0.00000 -0.00326 -0.00324 1.91914 A56 1.92659 0.00024 0.00000 -0.00455 -0.00459 1.92200 A57 1.85054 -0.00001 0.00000 -0.00043 -0.00044 1.85010 A58 2.24267 0.00328 0.00000 -0.03114 -0.03135 2.21132 A59 2.01259 -0.00569 0.00000 0.05137 0.05152 2.06411 A60 2.02192 0.00231 0.00000 -0.01645 -0.01699 2.00493 A61 2.09304 -0.00086 0.00000 0.04684 0.04677 2.13981 A62 1.12900 0.00569 0.00000 -0.05140 -0.05155 1.07745 A63 1.61131 -0.00034 0.00000 -0.05431 -0.05323 1.55808 A64 2.00748 -0.00163 0.00000 0.00979 0.01075 2.01823 A65 2.14698 -0.00024 0.00000 0.00285 0.00268 2.14966 A66 2.11665 0.00124 0.00000 -0.00148 -0.00487 2.11177 D1 0.51393 -0.00254 0.00000 0.00426 0.00457 0.51850 D2 1.80542 0.00324 0.00000 -0.03741 -0.03784 1.76758 D3 -2.46321 0.00163 0.00000 -0.07163 -0.07128 -2.53449 D4 2.64533 -0.00271 0.00000 0.00690 0.00710 2.65243 D5 -2.34637 0.00307 0.00000 -0.03477 -0.03532 -2.38169 D6 -0.33182 0.00146 0.00000 -0.06900 -0.06876 -0.40057 D7 -1.60904 -0.00284 0.00000 0.00296 0.00324 -1.60580 D8 -0.31755 0.00294 0.00000 -0.03872 -0.03917 -0.35672 D9 1.69700 0.00134 0.00000 -0.07294 -0.07261 1.62439 D10 0.48847 0.00065 0.00000 0.00082 0.00075 0.48923 D11 2.61637 0.00044 0.00000 -0.00184 -0.00190 2.61448 D12 -1.63202 0.00035 0.00000 -0.00056 -0.00062 -1.63264 D13 -1.65606 0.00057 0.00000 -0.00186 -0.00183 -1.65789 D14 0.47184 0.00037 0.00000 -0.00452 -0.00447 0.46736 D15 2.50663 0.00028 0.00000 -0.00324 -0.00320 2.50343 D16 2.61470 0.00048 0.00000 -0.00016 -0.00022 2.61448 D17 -1.54058 0.00027 0.00000 -0.00282 -0.00287 -1.54345 D18 0.49421 0.00018 0.00000 -0.00155 -0.00159 0.49262 D19 -1.06452 0.00202 0.00000 0.00385 0.00362 -1.06089 D20 1.96967 0.00128 0.00000 0.03576 0.03621 2.00588 D21 -3.03411 0.00074 0.00000 -0.03163 -0.03230 -3.06641 D22 0.00008 0.00000 0.00000 0.00028 0.00028 0.00037 D23 1.91576 -0.00222 0.00000 0.07873 0.07844 1.99420 D24 -1.33323 -0.00296 0.00000 0.11064 0.11102 -1.22222 D25 -0.00013 0.00000 0.00000 -0.00035 -0.00034 -0.00048 D26 -1.84183 -0.00098 0.00000 0.02735 0.02899 -1.81284 D27 2.28150 -0.00105 0.00000 -0.01412 -0.01496 2.26653 D28 1.84162 0.00098 0.00000 -0.02796 -0.02959 1.81203 D29 -0.00007 0.00000 0.00000 -0.00026 -0.00026 -0.00033 D30 -2.15994 -0.00007 0.00000 -0.04173 -0.04421 -2.20415 D31 -2.28157 0.00105 0.00000 0.01386 0.01473 -2.26684 D32 2.15992 0.00007 0.00000 0.04156 0.04406 2.20399 D33 0.00006 0.00000 0.00000 0.00009 0.00011 0.00017 D34 0.45199 -0.00011 0.00000 -0.00336 -0.00375 0.44825 D35 2.56603 -0.00040 0.00000 -0.00149 -0.00200 2.56404 D36 -1.67953 -0.00017 0.00000 -0.00676 -0.00725 -1.68679 D37 -2.56547 0.00141 0.00000 -0.04643 -0.04568 -2.61115 D38 -0.45143 0.00112 0.00000 -0.04456 -0.04393 -0.49536 D39 1.58619 0.00135 0.00000 -0.04983 -0.04919 1.53700 D40 -3.01810 0.00104 0.00000 -0.03896 -0.03902 -3.05711 D41 -0.00014 0.00000 0.00000 -0.00051 -0.00054 -0.00068 D42 -0.00008 0.00000 0.00000 -0.00009 -0.00011 -0.00018 D43 3.01788 -0.00104 0.00000 0.03836 0.03837 3.05625 D44 0.55284 0.00007 0.00000 -0.00267 -0.00266 0.55018 D45 2.68879 -0.00004 0.00000 -0.00262 -0.00264 2.68615 D46 -1.56361 -0.00002 0.00000 -0.00294 -0.00299 -1.56660 D47 -1.56397 0.00025 0.00000 -0.00402 -0.00396 -1.56793 D48 0.57199 0.00014 0.00000 -0.00397 -0.00394 0.56804 D49 2.60277 0.00016 0.00000 -0.00428 -0.00429 2.59848 D50 2.68253 0.00014 0.00000 -0.00163 -0.00156 2.68097 D51 -1.46470 0.00003 0.00000 -0.00158 -0.00154 -1.46624 D52 0.56608 0.00004 0.00000 -0.00189 -0.00189 0.56419 D53 -1.06280 -0.00019 0.00000 0.00537 0.00529 -1.05751 D54 3.09217 -0.00007 0.00000 0.00795 0.00789 3.10006 D55 1.05653 0.00009 0.00000 0.00674 0.00668 1.06321 D56 3.08417 -0.00012 0.00000 0.00567 0.00563 3.08980 D57 0.95596 -0.00001 0.00000 0.00825 0.00823 0.96419 D58 -1.07968 0.00016 0.00000 0.00704 0.00702 -1.07266 D59 1.05580 -0.00010 0.00000 0.00613 0.00612 1.06192 D60 -1.07241 0.00002 0.00000 0.00871 0.00873 -1.06368 D61 -3.10806 0.00018 0.00000 0.00750 0.00752 -3.10054 D62 -0.48801 -0.00065 0.00000 -0.00059 -0.00051 -0.48852 D63 1.63249 -0.00035 0.00000 0.00078 0.00084 1.63333 D64 -2.61591 -0.00044 0.00000 0.00206 0.00211 -2.61380 D65 1.65653 -0.00057 0.00000 0.00199 0.00197 1.65850 D66 -2.50615 -0.00028 0.00000 0.00336 0.00332 -2.50284 D67 -0.47137 -0.00037 0.00000 0.00464 0.00459 -0.46678 D68 -2.61422 -0.00048 0.00000 0.00032 0.00038 -2.61384 D69 -0.49372 -0.00018 0.00000 0.00169 0.00173 -0.49199 D70 1.54106 -0.00027 0.00000 0.00296 0.00301 1.54407 D71 -1.80587 -0.00324 0.00000 0.03718 0.03762 -1.76825 D72 -0.51448 0.00254 0.00000 -0.00480 -0.00511 -0.51959 D73 2.46239 -0.00163 0.00000 0.07063 0.07028 2.53267 D74 2.34592 -0.00307 0.00000 0.03463 0.03518 2.38110 D75 -2.64588 0.00271 0.00000 -0.00735 -0.00755 -2.65343 D76 0.33099 -0.00146 0.00000 0.06808 0.06784 0.39884 D77 0.31706 -0.00294 0.00000 0.03850 0.03896 0.35601 D78 1.60844 0.00284 0.00000 -0.00348 -0.00378 1.60467 D79 -1.69787 -0.00134 0.00000 0.07195 0.07162 -1.62625 D80 1.06275 0.00019 0.00000 -0.00540 -0.00532 1.05744 D81 -3.08421 0.00012 0.00000 -0.00568 -0.00564 -3.08985 D82 -1.05584 0.00010 0.00000 -0.00614 -0.00613 -1.06197 D83 -1.05658 -0.00009 0.00000 -0.00674 -0.00668 -1.06326 D84 1.07964 -0.00016 0.00000 -0.00702 -0.00701 1.07263 D85 3.10802 -0.00018 0.00000 -0.00748 -0.00750 3.10052 D86 -3.09222 0.00008 0.00000 -0.00796 -0.00790 -3.10011 D87 -0.95600 0.00001 0.00000 -0.00824 -0.00822 -0.96422 D88 1.07238 -0.00002 0.00000 -0.00870 -0.00871 1.06366 D89 -0.55311 -0.00007 0.00000 0.00292 0.00290 -0.55021 D90 1.56366 -0.00025 0.00000 0.00421 0.00416 1.56782 D91 -2.68283 -0.00014 0.00000 0.00185 0.00179 -2.68104 D92 -2.68907 0.00004 0.00000 0.00285 0.00286 -2.68620 D93 -0.57230 -0.00014 0.00000 0.00415 0.00412 -0.56818 D94 1.46440 -0.00003 0.00000 0.00179 0.00175 1.46615 D95 1.56333 0.00002 0.00000 0.00316 0.00321 1.56654 D96 -2.60308 -0.00016 0.00000 0.00446 0.00447 -2.59862 D97 -0.56639 -0.00004 0.00000 0.00210 0.00210 -0.56429 D98 2.56561 -0.00141 0.00000 0.04545 0.04471 2.61032 D99 -0.45179 0.00011 0.00000 0.00279 0.00318 -0.44860 D100 0.45160 -0.00113 0.00000 0.04363 0.04300 0.49461 D101 -2.56579 0.00040 0.00000 0.00097 0.00148 -2.56432 D102 -1.58603 -0.00135 0.00000 0.04883 0.04819 -1.53784 D103 1.67976 0.00017 0.00000 0.00617 0.00666 1.68642 D104 0.00008 0.00000 0.00000 0.00028 0.00028 0.00037 D105 -1.96939 -0.00127 0.00000 -0.03461 -0.03505 -2.00443 D106 1.33379 0.00297 0.00000 -0.10902 -0.10941 1.22438 D107 3.03422 -0.00074 0.00000 0.03185 0.03250 3.06672 D108 1.06475 -0.00202 0.00000 -0.00304 -0.00283 1.06192 D109 -1.91526 0.00222 0.00000 -0.07746 -0.07719 -1.99245 Item Value Threshold Converged? Maximum Force 0.031040 0.000450 NO RMS Force 0.002548 0.000300 NO Maximum Displacement 0.328283 0.001800 NO RMS Displacement 0.074290 0.001200 NO Predicted change in Energy= 1.154694D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.161046 -1.526355 0.059230 2 6 0 1.365836 -0.802427 1.067736 3 6 0 0.668934 0.400916 0.585884 4 6 0 1.567498 1.478338 0.044059 5 6 0 2.888173 0.869551 -0.468769 6 6 0 2.696733 -0.555739 -1.021455 7 1 0 3.007835 -2.065221 0.531605 8 1 0 1.058342 2.016462 -0.780510 9 1 0 3.320330 1.518989 -1.250754 10 1 0 3.657385 -0.932332 -1.414565 11 6 0 -2.160383 -1.526187 0.058418 12 6 0 -2.696564 -0.554944 -1.021512 13 6 0 -2.888356 0.869929 -0.467878 14 6 0 -1.567794 1.478771 0.045234 15 6 0 -0.669026 0.401123 0.586268 16 6 0 -1.366027 -0.802414 1.067736 17 1 0 -3.006864 -2.066096 0.530132 18 1 0 -1.992939 -0.528673 -1.874370 19 1 0 -3.320794 1.519749 -1.249385 20 1 0 -1.058803 2.017483 -0.779051 21 1 0 -1.767509 2.235987 0.827036 22 1 0 -3.625766 0.842372 0.357474 23 1 0 -3.657159 -0.931560 -1.414727 24 1 0 -1.540203 -2.315845 -0.418042 25 1 0 1.541545 -2.316942 -0.416605 26 1 0 1.992979 -0.530258 -1.874233 27 1 0 3.625691 0.842757 0.356513 28 1 0 1.767073 2.236073 0.825408 29 1 0 -1.352437 -1.069315 2.102311 30 1 0 1.350995 -1.069504 2.102259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474285 0.000000 3 C 2.493619 1.471696 0.000000 4 C 3.062795 2.508081 1.503938 0.000000 5 C 2.558879 2.733838 2.501386 1.542010 0.000000 6 C 1.548204 2.489350 2.758749 2.558898 1.540637 7 H 1.109309 2.139684 3.399300 3.856045 3.102894 8 H 3.804296 3.384775 2.151432 1.108482 2.181941 9 H 3.511996 3.818955 3.413683 2.179591 1.104550 10 H 2.182650 3.380812 3.835385 3.508068 2.175546 11 C 4.321430 3.738552 3.463666 4.787951 5.612967 12 C 5.070308 4.574855 3.850190 4.842717 5.789991 13 C 5.613954 4.822139 3.739612 4.526243 5.776529 14 C 4.789074 3.854290 2.541067 3.135292 4.526697 15 C 3.464427 2.412676 1.337960 2.540949 3.739812 16 C 3.739174 2.731862 2.412727 3.854259 4.822295 17 H 5.217314 4.583271 4.427273 5.807243 6.660877 18 H 4.689325 4.473510 3.741998 4.514995 5.268396 19 H 6.406387 5.720668 4.531879 5.056690 6.291533 20 H 4.860960 4.152275 2.731559 2.804576 4.122214 21 H 5.493477 4.371241 3.059721 3.508469 5.022114 22 H 6.259953 5.303388 4.323367 5.241438 6.566187 23 H 6.031405 5.604442 4.949042 5.935715 6.854211 24 H 3.814490 3.597642 3.642656 4.926172 5.455258 25 H 1.111408 2.127886 3.025423 3.823223 3.459749 26 H 2.181452 3.020358 2.944886 2.809864 2.176274 27 H 2.801116 2.884340 2.998374 2.176637 1.107131 28 H 3.859807 3.074443 2.151995 1.106570 2.190694 29 H 4.089942 2.920715 2.923537 4.387819 5.324699 30 H 2.244741 1.068544 2.219624 3.282462 3.568337 6 7 8 9 10 6 C 0.000000 7 H 2.187993 0.000000 8 H 3.059182 4.709809 0.000000 9 H 2.178519 4.015099 2.363303 0.000000 10 H 1.104178 2.343700 3.981511 2.479801 0.000000 11 C 5.069465 5.217753 4.859460 6.405095 6.030652 12 C 5.393297 6.101908 4.557360 6.368420 6.377270 13 C 5.790699 6.661767 4.121735 6.291419 6.855004 14 C 4.843887 5.807996 2.804916 5.057169 5.936911 15 C 3.850804 4.427770 2.731521 4.532024 4.949673 16 C 4.575105 4.583971 4.152065 5.720687 5.604762 17 H 6.100788 6.014699 5.908550 7.487174 7.034165 18 H 4.766678 5.758250 4.121233 5.728233 5.683355 19 H 6.369477 7.488357 4.432088 6.641125 7.398308 20 H 4.558978 5.909640 2.117147 4.432585 5.598903 21 H 5.580332 6.433629 3.258501 5.542329 6.670269 22 H 6.620435 7.244935 4.961287 7.161876 7.702855 23 H 6.377135 7.035307 5.597233 7.397123 7.314543 24 H 4.627495 4.652880 5.064850 6.246931 5.470108 25 H 2.191378 1.764220 4.375420 4.309785 2.718427 26 H 1.105961 3.028878 2.924988 2.519920 1.772909 27 H 2.171991 2.978043 3.043301 1.770266 2.507720 28 H 3.474102 4.486306 1.769040 2.690217 4.316196 29 H 5.139790 4.740350 4.862564 6.306910 6.122539 30 H 3.439847 2.490688 4.233106 4.671324 4.207885 11 12 13 14 15 11 C 0.000000 12 C 1.548241 0.000000 13 C 2.558965 1.540636 0.000000 14 C 3.062859 2.558919 1.542030 0.000000 15 C 2.493451 2.758611 2.501285 1.503937 0.000000 16 C 1.474304 2.489283 2.733556 2.507992 1.471776 17 H 1.109300 2.188027 3.103274 3.856440 3.399383 18 H 2.181453 1.105959 2.176254 2.809886 2.944827 19 H 3.512068 2.178518 1.104546 2.179616 3.413623 20 H 3.804264 3.059155 2.181965 1.108480 2.151428 21 H 3.859932 3.474129 2.190711 1.106561 2.152059 22 H 2.801224 2.171984 1.107131 2.176637 2.998226 23 H 2.182676 1.104174 2.175534 3.508081 3.835227 24 H 1.111394 2.191373 3.459646 3.822891 3.024814 25 H 3.815129 4.629483 5.457362 4.928358 3.644209 26 H 4.688009 4.766503 5.269325 4.516597 3.742700 27 H 6.259345 6.619926 6.566061 5.241535 4.323473 28 H 5.492521 5.578974 5.021151 3.507636 3.059217 29 H 2.244773 3.439407 3.567293 3.281872 2.219825 30 H 4.088474 5.138623 5.323447 4.386841 2.922576 16 17 18 19 20 16 C 0.000000 17 H 2.139686 0.000000 18 H 3.020586 3.028752 0.000000 19 H 3.818718 4.015410 2.519888 0.000000 20 H 3.384794 4.710044 2.924935 2.363378 0.000000 21 H 3.074249 4.486878 3.871919 2.690207 1.769046 22 H 2.883785 2.978597 3.086587 1.770266 3.043332 23 H 3.380620 2.343615 1.772912 2.479797 3.981506 24 H 2.127991 1.764228 2.349435 4.309688 4.374906 25 H 3.598755 4.652661 4.220848 6.249485 5.067585 26 H 4.473496 5.756578 3.985918 5.729672 4.123564 27 H 5.303741 7.244470 6.198924 7.161765 4.961247 28 H 4.371206 6.433220 5.391689 5.541144 3.256939 29 H 1.068534 2.490471 4.064053 4.670283 4.232823 30 H 2.919551 4.738745 5.223788 6.305819 4.861950 21 22 23 24 25 21 H 0.000000 22 H 2.369761 0.000000 23 H 4.316206 2.507692 0.000000 24 H 4.724517 3.863332 2.718663 0.000000 25 H 5.764169 6.105863 5.471933 3.081749 0.000000 26 H 5.393536 6.199590 5.682978 4.218079 2.349619 27 H 5.590088 7.251457 7.702298 6.104356 3.863298 28 H 3.534582 5.589640 6.668913 5.762308 4.724765 29 H 3.567020 3.444855 4.207170 2.818026 4.034432 30 H 4.719907 5.609607 6.121260 4.032903 2.817283 26 27 28 29 30 26 H 0.000000 27 H 3.086607 0.000000 28 H 3.871909 2.369737 0.000000 29 H 5.224489 5.611201 4.720955 0.000000 30 H 4.063916 3.446536 3.567955 2.703431 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.161292 -1.497343 0.128842 2 6 0 -1.365890 -0.910404 -0.964938 3 6 0 -0.668820 0.345145 -0.643105 4 6 0 -1.567241 1.483863 -0.245624 5 6 0 -2.888054 0.946911 0.341686 6 6 0 -2.696891 -0.394722 1.074515 7 1 0 -3.008139 -2.092771 -0.269758 8 1 0 -1.058052 2.124271 0.502263 9 1 0 -3.320157 1.692321 1.032831 10 1 0 -3.657634 -0.717018 1.513045 11 6 0 2.160137 -1.497750 0.130018 12 6 0 2.696406 -0.394776 1.074958 13 6 0 2.888475 0.946262 0.341277 14 6 0 1.568051 1.483647 -0.246560 15 6 0 0.669140 0.345090 -0.643391 16 6 0 1.365973 -0.910821 -0.964692 17 1 0 3.006560 -2.094394 -0.267638 18 1 0 1.992726 -0.258041 1.917148 19 1 0 3.320968 1.691852 1.031977 20 1 0 1.059094 2.124762 0.500877 21 1 0 1.767948 2.133079 -1.119920 22 1 0 3.625938 0.811814 -0.473469 23 1 0 3.656910 -0.717383 1.513771 24 1 0 1.539792 -2.218872 0.704780 25 1 0 -1.541957 -2.219661 0.703218 26 1 0 -1.993192 -0.259003 1.916855 27 1 0 -3.625518 0.813460 -0.473223 28 1 0 -1.766634 2.133931 -1.118638 29 1 0 1.352410 -1.309601 -1.955931 30 1 0 -1.351022 -1.309356 -1.956101 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7160293 0.6229238 0.5471519 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 410.9770387554 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= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\product opt TS pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999794 0.020276 0.000025 0.000048 Ang= 2.32 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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) = 0.130281477610 A.U. after 21 cycles NFock= 20 Conv=0.31D-08 -V/T= 1.0030 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 0.004368810 0.000279421 0.000981946 2 6 -0.043194340 -0.008790956 -0.002782341 3 6 0.004019344 0.007478816 0.001537162 4 6 0.000085571 -0.000651864 -0.001103546 5 6 0.000494987 -0.000586098 -0.000201807 6 6 0.000233828 0.000341353 0.000571320 7 1 -0.000305591 -0.000009741 0.000510455 8 1 -0.000292669 0.000126302 0.000030836 9 1 0.000013588 -0.000016096 0.000025561 10 1 -0.000214193 -0.000201609 -0.000391485 11 6 -0.004307686 0.000247719 0.000976667 12 6 -0.000231316 0.000338337 0.000571708 13 6 -0.000492821 -0.000582632 -0.000200333 14 6 -0.000079550 -0.000643530 -0.001055689 15 6 -0.003995772 0.007554642 0.001570304 16 6 0.043142642 -0.008845319 -0.002749602 17 1 0.000309079 -0.000008647 0.000513389 18 1 0.000101266 0.000394297 0.000147844 19 1 -0.000012186 -0.000015252 0.000024803 20 1 0.000295507 0.000124057 0.000033751 21 1 -0.000497930 -0.000157265 0.000020698 22 1 0.000044849 -0.000088103 -0.000021453 23 1 0.000213664 -0.000203211 -0.000390160 24 1 0.000657692 -0.000362490 -0.000897035 25 1 -0.000659366 -0.000358554 -0.000891123 26 1 -0.000101459 0.000395320 0.000149458 27 1 -0.000045919 -0.000089196 -0.000021303 28 1 0.000495328 -0.000162052 0.000020593 29 1 -0.005460374 0.002268404 0.001510072 30 1 0.005415017 0.002223947 0.001509309 ------------------------------------------------------------------- Cartesian Forces: Max 0.043194340 RMS 0.006808330 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026478965 RMS 0.002233425 Search for a saddle point. Step number 5 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.01081 0.00064 0.00080 0.00195 0.00215 Eigenvalues --- 0.00450 0.00722 0.00729 0.00912 0.01252 Eigenvalues --- 0.01674 0.01761 0.02418 0.02528 0.02891 Eigenvalues --- 0.02945 0.03049 0.03059 0.03099 0.03111 Eigenvalues --- 0.03235 0.03397 0.03429 0.03465 0.03754 Eigenvalues --- 0.03820 0.04354 0.04367 0.04505 0.04886 Eigenvalues --- 0.04990 0.05489 0.05761 0.06447 0.06484 Eigenvalues --- 0.06525 0.06659 0.06711 0.07042 0.07079 Eigenvalues --- 0.07186 0.07312 0.07630 0.08508 0.09154 Eigenvalues --- 0.09260 0.09576 0.09594 0.11103 0.14029 Eigenvalues --- 0.14088 0.16273 0.16274 0.21462 0.23621 Eigenvalues --- 0.24181 0.24482 0.24765 0.25017 0.25256 Eigenvalues --- 0.25399 0.25406 0.25431 0.25431 0.25458 Eigenvalues --- 0.25466 0.25983 0.26054 0.26525 0.27222 Eigenvalues --- 0.27411 0.27507 0.31048 0.31434 0.32369 Eigenvalues --- 0.33880 0.34022 0.34581 0.34773 0.38399 Eigenvalues --- 0.39157 0.45367 0.45459 0.58789 Eigenvectors required to have negative eigenvalues: R6 A62 A14 A59 A10 1 0.78333 -0.16073 0.16067 0.16061 -0.16055 D24 D106 D2 D71 D23 1 0.15093 -0.14710 -0.10476 0.10435 0.09920 RFO step: Lambda0=2.623606413D-02 Lambda=-2.39585104D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.448 Iteration 1 RMS(Cart)= 0.08046862 RMS(Int)= 0.00349989 Iteration 2 RMS(Cart)= 0.00618453 RMS(Int)= 0.00056936 Iteration 3 RMS(Cart)= 0.00001200 RMS(Int)= 0.00056932 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00056932 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78600 0.00150 0.00000 -0.00380 -0.00427 2.78172 R2 2.92568 0.00004 0.00000 -0.00272 -0.00270 2.92298 R3 2.09629 -0.00001 0.00000 0.00082 0.00082 2.09711 R4 2.10026 0.00100 0.00000 0.00181 0.00181 2.10207 R5 2.78110 0.00184 0.00000 -0.00244 -0.00197 2.77913 R6 5.16247 -0.02648 0.00000 0.25118 0.24962 5.41209 R7 2.01926 0.00083 0.00000 0.00127 0.00127 2.02053 R8 2.84203 -0.00023 0.00000 0.00838 0.00829 2.85032 R9 2.52838 -0.00321 0.00000 0.00074 0.00230 2.53068 R10 2.91398 -0.00006 0.00000 -0.00276 -0.00236 2.91162 R11 2.09473 0.00017 0.00000 0.00172 0.00172 2.09645 R12 2.09112 -0.00001 0.00000 0.00032 0.00032 2.09143 R13 2.91138 -0.00026 0.00000 -0.00152 -0.00107 2.91032 R14 2.08730 -0.00002 0.00000 0.00039 0.00039 2.08769 R15 2.09217 -0.00004 0.00000 0.00021 0.00021 2.09239 R16 2.08659 0.00002 0.00000 0.00031 0.00031 2.08691 R17 2.08996 -0.00004 0.00000 -0.00017 -0.00017 2.08980 R18 2.92575 0.00004 0.00000 -0.00245 -0.00245 2.92330 R19 2.78603 0.00148 0.00000 -0.00360 -0.00402 2.78201 R20 2.09627 -0.00001 0.00000 0.00077 0.00077 2.09704 R21 2.10023 0.00101 0.00000 0.00167 0.00167 2.10190 R22 2.91138 -0.00024 0.00000 -0.00154 -0.00117 2.91021 R23 2.08996 -0.00004 0.00000 -0.00017 -0.00017 2.08978 R24 2.08659 0.00002 0.00000 0.00026 0.00026 2.08685 R25 2.91401 -0.00005 0.00000 -0.00252 -0.00215 2.91187 R26 2.08729 -0.00002 0.00000 0.00035 0.00035 2.08764 R27 2.09217 -0.00004 0.00000 0.00020 0.00020 2.09238 R28 2.84203 -0.00025 0.00000 0.00834 0.00828 2.85031 R29 2.09472 0.00017 0.00000 0.00167 0.00167 2.09640 R30 2.09110 0.00000 0.00000 0.00023 0.00023 2.09133 R31 2.78125 0.00188 0.00000 -0.00160 -0.00109 2.78017 R32 2.01924 0.00083 0.00000 0.00115 0.00115 2.02039 A1 1.93508 0.00085 0.00000 0.00430 0.00335 1.93843 A2 1.93797 -0.00013 0.00000 -0.00005 0.00020 1.93816 A3 1.91932 -0.00059 0.00000 -0.00345 -0.00314 1.91618 A4 1.91522 -0.00051 0.00000 0.00065 0.00092 1.91614 A5 1.91768 0.00005 0.00000 0.00056 0.00088 1.91857 A6 1.83616 0.00028 0.00000 -0.00237 -0.00252 1.83364 A7 2.01856 -0.00158 0.00000 0.01316 0.01480 2.03336 A8 2.14051 -0.00073 0.00000 0.06286 0.06269 2.20320 A9 2.14963 -0.00036 0.00000 -0.00275 -0.00255 2.14707 A10 1.07749 0.00511 0.00000 -0.05143 -0.05146 1.02603 A11 2.11155 0.00160 0.00000 -0.00628 -0.00936 2.10219 A12 1.55691 0.00006 0.00000 -0.04815 -0.04713 1.50978 A13 2.00513 0.00199 0.00000 -0.01519 -0.01607 1.98906 A14 2.06414 -0.00511 0.00000 0.05164 0.05167 2.11580 A15 2.21113 0.00304 0.00000 -0.03337 -0.03337 2.17776 A16 1.92697 -0.00040 0.00000 0.01351 0.01346 1.94043 A17 1.91914 0.00009 0.00000 -0.00448 -0.00445 1.91469 A18 1.92190 0.00023 0.00000 -0.00515 -0.00517 1.91673 A19 1.91523 -0.00001 0.00000 -0.00299 -0.00307 1.91217 A20 1.92912 0.00009 0.00000 -0.00093 -0.00082 1.92830 A21 1.85008 0.00003 0.00000 -0.00069 -0.00072 1.84936 A22 1.95857 0.00012 0.00000 -0.00089 -0.00050 1.95807 A23 1.91603 -0.00005 0.00000 -0.00050 -0.00066 1.91537 A24 1.90941 0.00001 0.00000 0.00122 0.00114 1.91055 A25 1.91621 -0.00012 0.00000 0.00053 0.00039 1.91661 A26 1.90477 0.00000 0.00000 0.00028 0.00017 1.90494 A27 1.85598 0.00003 0.00000 -0.00060 -0.00054 1.85543 A28 1.95258 0.00050 0.00000 -0.00540 -0.00540 1.94719 A29 1.91316 -0.00015 0.00000 0.00056 0.00052 1.91368 A30 1.90975 -0.00004 0.00000 0.00250 0.00254 1.91229 A31 1.91255 -0.00033 0.00000 0.00077 0.00081 1.91335 A32 1.91173 -0.00004 0.00000 0.00220 0.00216 1.91390 A33 1.86184 0.00003 0.00000 -0.00038 -0.00038 1.86146 A34 1.93495 0.00083 0.00000 0.00363 0.00279 1.93774 A35 1.91524 -0.00050 0.00000 0.00070 0.00096 1.91620 A36 1.91765 0.00006 0.00000 0.00048 0.00074 1.91839 A37 1.93796 -0.00013 0.00000 -0.00021 -0.00001 1.93795 A38 1.91946 -0.00057 0.00000 -0.00267 -0.00237 1.91708 A39 1.83620 0.00028 0.00000 -0.00224 -0.00238 1.83382 A40 1.95265 0.00050 0.00000 -0.00513 -0.00511 1.94753 A41 1.90971 -0.00004 0.00000 0.00227 0.00229 1.91200 A42 1.91316 -0.00016 0.00000 0.00061 0.00057 1.91372 A43 1.91171 -0.00004 0.00000 0.00206 0.00202 1.91373 A44 1.91254 -0.00032 0.00000 0.00075 0.00078 1.91332 A45 1.86186 0.00004 0.00000 -0.00030 -0.00030 1.86155 A46 1.95857 0.00012 0.00000 -0.00077 -0.00042 1.95816 A47 1.91621 -0.00012 0.00000 0.00050 0.00037 1.91658 A48 1.90476 0.00000 0.00000 0.00023 0.00014 1.90490 A49 1.91604 -0.00005 0.00000 -0.00042 -0.00056 1.91549 A50 1.90939 0.00001 0.00000 0.00106 0.00099 1.91038 A51 1.85598 0.00003 0.00000 -0.00058 -0.00053 1.85546 A52 1.92684 -0.00042 0.00000 0.01275 0.01276 1.93960 A53 1.91524 -0.00001 0.00000 -0.00288 -0.00295 1.91230 A54 1.92913 0.00010 0.00000 -0.00096 -0.00088 1.92825 A55 1.91914 0.00009 0.00000 -0.00435 -0.00433 1.91481 A56 1.92200 0.00024 0.00000 -0.00470 -0.00474 1.91726 A57 1.85010 0.00002 0.00000 -0.00057 -0.00058 1.84952 A58 2.21132 0.00304 0.00000 -0.03210 -0.03209 2.17923 A59 2.06411 -0.00511 0.00000 0.05138 0.05141 2.11552 A60 2.00493 0.00199 0.00000 -0.01637 -0.01717 1.98776 A61 2.13981 -0.00075 0.00000 0.05869 0.05843 2.19824 A62 1.07745 0.00510 0.00000 -0.05159 -0.05162 1.02583 A63 1.55808 0.00008 0.00000 -0.04199 -0.04096 1.51712 A64 2.01823 -0.00157 0.00000 0.01130 0.01281 2.03104 A65 2.14966 -0.00036 0.00000 -0.00253 -0.00249 2.14718 A66 2.11177 0.00159 0.00000 -0.00486 -0.00751 2.10427 D1 0.51850 -0.00241 0.00000 -0.00419 -0.00389 0.51461 D2 1.76758 0.00282 0.00000 -0.04191 -0.04241 1.72516 D3 -2.53449 0.00183 0.00000 -0.05679 -0.05638 -2.59087 D4 2.65243 -0.00256 0.00000 -0.00040 -0.00024 2.65218 D5 -2.38169 0.00267 0.00000 -0.03812 -0.03877 -2.42045 D6 -0.40057 0.00168 0.00000 -0.05300 -0.05273 -0.45330 D7 -1.60580 -0.00265 0.00000 -0.00541 -0.00510 -1.61090 D8 -0.35672 0.00258 0.00000 -0.04314 -0.04362 -0.40035 D9 1.62439 0.00159 0.00000 -0.05801 -0.05759 1.56680 D10 0.48923 0.00064 0.00000 0.00565 0.00557 0.49479 D11 2.61448 0.00045 0.00000 0.00341 0.00335 2.61783 D12 -1.63264 0.00038 0.00000 0.00472 0.00466 -1.62798 D13 -1.65789 0.00057 0.00000 0.00236 0.00241 -1.65548 D14 0.46736 0.00039 0.00000 0.00012 0.00019 0.46756 D15 2.50343 0.00032 0.00000 0.00142 0.00150 2.50493 D16 2.61448 0.00050 0.00000 0.00452 0.00443 2.61891 D17 -1.54345 0.00031 0.00000 0.00229 0.00221 -1.54124 D18 0.49262 0.00024 0.00000 0.00359 0.00352 0.49614 D19 -1.06089 0.00207 0.00000 0.01681 0.01649 -1.04440 D20 2.00588 0.00116 0.00000 0.05639 0.05688 2.06276 D21 -3.06641 0.00090 0.00000 -0.03744 -0.03824 -3.10465 D22 0.00037 0.00000 0.00000 0.00214 0.00215 0.00251 D23 1.99420 -0.00218 0.00000 0.06834 0.06787 2.06207 D24 -1.22222 -0.00308 0.00000 0.10791 0.10826 -1.11395 D25 -0.00048 0.00000 0.00000 -0.00269 -0.00268 -0.00316 D26 -1.81284 -0.00101 0.00000 0.03358 0.03549 -1.77734 D27 2.26653 -0.00079 0.00000 -0.01011 -0.01059 2.25594 D28 1.81203 0.00101 0.00000 -0.03821 -0.04013 1.77190 D29 -0.00033 0.00000 0.00000 -0.00195 -0.00195 -0.00229 D30 -2.20415 0.00022 0.00000 -0.04563 -0.04804 -2.25218 D31 -2.26684 0.00080 0.00000 0.00802 0.00870 -2.25813 D32 2.20399 -0.00021 0.00000 0.04428 0.04688 2.25086 D33 0.00017 0.00001 0.00000 0.00060 0.00079 0.00096 D34 0.44825 -0.00014 0.00000 -0.01334 -0.01391 0.43434 D35 2.56404 -0.00035 0.00000 -0.01123 -0.01193 2.55211 D36 -1.68679 -0.00013 0.00000 -0.01774 -0.01840 -1.70519 D37 -2.61115 0.00127 0.00000 -0.06117 -0.06026 -2.67141 D38 -0.49536 0.00105 0.00000 -0.05906 -0.05827 -0.55364 D39 1.53700 0.00127 0.00000 -0.06557 -0.06475 1.47225 D40 -3.05711 0.00113 0.00000 -0.04739 -0.04757 -3.10468 D41 -0.00068 0.00000 0.00000 -0.00401 -0.00421 -0.00489 D42 -0.00018 0.00000 0.00000 -0.00107 -0.00121 -0.00139 D43 3.05625 -0.00114 0.00000 0.04231 0.04215 3.09840 D44 0.55018 0.00006 0.00000 0.00307 0.00307 0.55325 D45 2.68615 -0.00003 0.00000 0.00278 0.00277 2.68892 D46 -1.56660 -0.00002 0.00000 0.00246 0.00239 -1.56420 D47 -1.56793 0.00022 0.00000 0.00188 0.00194 -1.56599 D48 0.56804 0.00012 0.00000 0.00158 0.00163 0.56967 D49 2.59848 0.00014 0.00000 0.00127 0.00125 2.59974 D50 2.68097 0.00014 0.00000 0.00506 0.00511 2.68608 D51 -1.46624 0.00004 0.00000 0.00476 0.00481 -1.46144 D52 0.56419 0.00006 0.00000 0.00445 0.00443 0.56863 D53 -1.05751 -0.00018 0.00000 0.00253 0.00245 -1.05506 D54 3.10006 -0.00010 0.00000 0.00489 0.00483 3.10490 D55 1.06321 0.00007 0.00000 0.00364 0.00358 1.06678 D56 3.08980 -0.00012 0.00000 0.00341 0.00335 3.09316 D57 0.96419 -0.00004 0.00000 0.00577 0.00573 0.96993 D58 -1.07266 0.00013 0.00000 0.00451 0.00448 -1.06818 D59 1.06192 -0.00009 0.00000 0.00368 0.00369 1.06561 D60 -1.06368 -0.00001 0.00000 0.00604 0.00607 -1.05762 D61 -3.10054 0.00016 0.00000 0.00479 0.00481 -3.09573 D62 -0.48852 -0.00063 0.00000 -0.00364 -0.00355 -0.49207 D63 1.63333 -0.00037 0.00000 -0.00286 -0.00280 1.63052 D64 -2.61380 -0.00044 0.00000 -0.00158 -0.00152 -2.61532 D65 1.65850 -0.00058 0.00000 -0.00097 -0.00100 1.65750 D66 -2.50284 -0.00032 0.00000 -0.00020 -0.00026 -2.50309 D67 -0.46678 -0.00039 0.00000 0.00109 0.00103 -0.46575 D68 -2.61384 -0.00050 0.00000 -0.00301 -0.00290 -2.61674 D69 -0.49199 -0.00024 0.00000 -0.00223 -0.00216 -0.49415 D70 1.54407 -0.00031 0.00000 -0.00095 -0.00088 1.54319 D71 -1.76825 -0.00281 0.00000 0.04006 0.04064 -1.72760 D72 -0.51959 0.00240 0.00000 -0.00003 -0.00035 -0.51994 D73 2.53267 -0.00183 0.00000 0.04927 0.04893 2.58161 D74 2.38110 -0.00266 0.00000 0.03679 0.03747 2.41858 D75 -2.65343 0.00255 0.00000 -0.00330 -0.00352 -2.65695 D76 0.39884 -0.00168 0.00000 0.04600 0.04577 0.44460 D77 0.35601 -0.00257 0.00000 0.04128 0.04182 0.39784 D78 1.60467 0.00264 0.00000 0.00118 0.00083 1.60550 D79 -1.62625 -0.00159 0.00000 0.05049 0.05011 -1.57614 D80 1.05744 0.00019 0.00000 -0.00296 -0.00290 1.05454 D81 -3.08985 0.00013 0.00000 -0.00367 -0.00363 -3.09348 D82 -1.06197 0.00010 0.00000 -0.00396 -0.00397 -1.06594 D83 -1.06326 -0.00006 0.00000 -0.00385 -0.00380 -1.06706 D84 1.07263 -0.00013 0.00000 -0.00456 -0.00453 1.06811 D85 3.10052 -0.00016 0.00000 -0.00485 -0.00487 3.09565 D86 -3.10011 0.00010 0.00000 -0.00510 -0.00505 -3.10516 D87 -0.96422 0.00004 0.00000 -0.00581 -0.00578 -0.97000 D88 1.06366 0.00001 0.00000 -0.00610 -0.00612 1.05754 D89 -0.55021 -0.00006 0.00000 -0.00119 -0.00121 -0.55142 D90 1.56782 -0.00022 0.00000 -0.00025 -0.00030 1.56752 D91 -2.68104 -0.00014 0.00000 -0.00322 -0.00328 -2.68432 D92 -2.68620 0.00004 0.00000 -0.00100 -0.00100 -2.68721 D93 -0.56818 -0.00012 0.00000 -0.00006 -0.00009 -0.56827 D94 1.46615 -0.00004 0.00000 -0.00303 -0.00307 1.46308 D95 1.56654 0.00003 0.00000 -0.00067 -0.00062 1.56592 D96 -2.59862 -0.00014 0.00000 0.00027 0.00029 -2.59833 D97 -0.56429 -0.00006 0.00000 -0.00270 -0.00269 -0.56698 D98 2.61032 -0.00128 0.00000 0.05411 0.05325 2.66357 D99 -0.44860 0.00012 0.00000 0.00909 0.00968 -0.43892 D100 0.49461 -0.00106 0.00000 0.05226 0.05149 0.54610 D101 -2.56432 0.00035 0.00000 0.00724 0.00792 -2.55639 D102 -1.53784 -0.00128 0.00000 0.05828 0.05749 -1.48035 D103 1.68642 0.00013 0.00000 0.01325 0.01392 1.70034 D104 0.00037 0.00000 0.00000 0.00214 0.00214 0.00251 D105 -2.00443 -0.00113 0.00000 -0.04788 -0.04831 -2.05275 D106 1.22438 0.00311 0.00000 -0.09613 -0.09655 1.12784 D107 3.06672 -0.00090 0.00000 0.03922 0.03987 3.10659 D108 1.06192 -0.00203 0.00000 -0.01080 -0.01058 1.05133 D109 -1.99245 0.00221 0.00000 -0.05905 -0.05882 -2.05127 Item Value Threshold Converged? Maximum Force 0.026479 0.000450 NO RMS Force 0.002233 0.000300 NO Maximum Displacement 0.386454 0.001800 NO RMS Displacement 0.085414 0.001200 NO Predicted change in Energy= 1.009772D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.301101 -1.517017 0.073801 2 6 0 1.431288 -0.836208 1.046828 3 6 0 0.669084 0.319180 0.549898 4 6 0 1.529489 1.435979 0.013702 5 6 0 2.897413 0.907132 -0.458579 6 6 0 2.808472 -0.530381 -1.003988 7 1 0 3.164237 -1.998014 0.578946 8 1 0 1.011839 1.934056 -0.831706 9 1 0 3.308923 1.577255 -1.234520 10 1 0 3.801436 -0.852524 -1.364291 11 6 0 -2.297231 -1.516275 0.069220 12 6 0 -2.805832 -0.526017 -1.004910 13 6 0 -2.898391 0.909099 -0.453969 14 6 0 -1.532117 1.438969 0.022356 15 6 0 -0.670090 0.320663 0.552763 16 6 0 -1.432667 -0.836087 1.047571 17 1 0 -3.159676 -2.002768 0.570184 18 1 0 -2.127147 -0.546172 -1.877790 19 1 0 -3.310359 1.581389 -1.227753 20 1 0 -1.014904 1.942840 -0.819839 21 1 0 -1.667246 2.211844 0.802840 22 1 0 -3.615902 0.928802 0.389099 23 1 0 -3.797703 -0.848770 -1.367580 24 1 0 -1.738197 -2.346767 -0.415473 25 1 0 1.746048 -2.352055 -0.407853 26 1 0 2.130836 -0.555577 -1.877560 27 1 0 3.613868 0.931682 0.385270 28 1 0 1.661912 2.213529 0.790071 29 1 0 -1.375049 -1.126048 2.075031 30 1 0 1.366341 -1.127052 2.073678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472025 0.000000 3 C 2.502352 1.470651 0.000000 4 C 3.052734 2.497965 1.508325 0.000000 5 C 2.552550 2.730385 2.515584 1.540761 0.000000 6 C 1.546773 2.489179 2.777282 2.556964 1.540073 7 H 1.109745 2.138182 3.405293 3.845024 3.096372 8 H 3.793685 3.373305 2.152704 1.109394 2.179263 9 H 3.507411 3.815084 3.425733 2.178165 1.104758 10 H 2.181895 3.381031 3.853394 3.506830 2.175767 11 C 4.598334 3.914085 3.521217 4.833494 5.756370 12 C 5.312858 4.717947 3.899592 4.866415 5.905877 13 C 5.761883 4.903530 3.752683 4.483574 5.795806 14 C 4.840874 3.873983 2.525374 3.061620 4.487191 15 C 3.526251 2.449130 1.339178 2.524413 3.754175 16 C 3.918279 2.863954 2.449423 3.873698 4.904782 17 H 5.504764 4.760777 4.477862 5.841482 6.798102 18 H 4.935649 4.615190 3.802816 4.569207 5.419636 19 H 6.540844 5.788066 4.537529 4.998647 6.291477 20 H 4.874945 4.146252 2.710768 2.725001 4.063179 21 H 5.493967 4.353281 3.017382 3.382871 4.912185 22 H 6.410333 5.387206 4.331120 5.183936 6.568280 23 H 6.302344 5.759502 4.999301 5.958774 6.980977 24 H 4.152566 3.803386 3.719437 5.017084 5.663797 25 H 1.112368 2.124374 3.035232 3.817566 3.456952 26 H 2.182010 3.019962 2.965548 2.811545 2.177307 27 H 2.795800 2.885611 3.012311 2.176469 1.107245 28 H 3.852088 3.069203 2.152197 1.106738 2.189124 29 H 4.203791 3.002788 2.931415 4.387414 5.367208 30 H 2.241731 1.069219 2.213518 3.292301 3.590878 6 7 8 9 10 6 C 0.000000 7 H 2.187737 0.000000 8 H 3.054672 4.699354 0.000000 9 H 2.178469 4.011501 2.359271 0.000000 10 H 1.104343 2.344001 3.978760 2.482587 0.000000 11 C 5.309610 5.506317 4.864812 6.534418 6.299941 12 C 5.614305 6.349574 4.544950 6.470448 6.625085 13 C 5.911252 6.802476 4.059941 6.291775 6.987109 14 C 4.875698 5.846228 2.728781 5.003452 5.968294 15 C 3.904887 4.480961 2.710844 4.539377 5.004599 16 C 4.721187 4.764578 4.144995 5.789199 5.763088 17 H 6.345449 6.323921 5.904695 7.610275 7.315896 18 H 5.012396 6.011834 4.135101 5.871422 5.958661 19 H 6.476861 7.615555 4.354609 6.619286 7.517992 20 H 4.557295 5.912034 2.026796 4.359023 5.595321 21 H 5.551259 6.412196 3.150620 5.414406 6.632744 22 H 6.733683 7.387325 4.890490 7.142116 7.827158 23 H 6.623829 7.319722 5.582381 7.510488 7.599141 24 H 4.931309 5.014415 5.105036 6.445324 5.815545 25 H 2.191488 1.763626 4.369149 4.308763 2.718086 26 H 1.105873 3.030341 2.923053 2.519993 1.772718 27 H 2.171711 2.970319 3.042423 1.770162 2.505900 28 H 3.473081 4.476455 1.769423 2.686346 4.315035 29 H 5.228482 4.858366 4.848772 6.340391 6.220913 30 H 3.450766 2.495041 4.235246 4.693727 4.221929 11 12 13 14 15 11 C 0.000000 12 C 1.546945 0.000000 13 C 2.552951 1.540019 0.000000 14 C 3.053041 2.557106 1.540893 0.000000 15 C 2.501148 2.775716 2.514973 1.508320 0.000000 16 C 1.472175 2.488856 2.729221 2.497366 1.471200 17 H 1.109708 2.187903 3.097762 3.846377 3.405389 18 H 2.181943 1.105866 2.177131 2.811655 2.963445 19 H 3.507718 2.178386 1.104732 2.178348 3.425008 20 H 3.794769 3.055639 2.179451 1.109364 2.152763 21 H 3.851487 3.472783 2.189163 1.106685 2.152539 22 H 2.796358 2.171629 1.107238 2.176449 3.012379 23 H 2.182057 1.104313 2.175672 3.506928 3.851915 24 H 1.112278 2.191440 3.456616 3.816538 3.032081 25 H 4.156227 4.940698 5.675215 5.030240 3.728797 26 H 4.931599 5.013290 5.428168 4.583135 3.810440 27 H 6.405737 6.728301 6.566152 5.183649 4.330554 28 H 5.486882 5.539657 4.903625 3.375078 3.012887 29 H 2.241868 3.448653 3.585838 3.288989 2.215229 30 H 4.194175 5.219767 5.359370 4.381032 2.925084 16 17 18 19 20 16 C 0.000000 17 H 2.138131 0.000000 18 H 3.020612 3.029912 0.000000 19 H 3.814055 4.012663 2.519733 0.000000 20 H 3.374046 4.701068 2.924300 2.359270 0.000000 21 H 3.066725 4.477101 3.873493 2.687117 1.769463 22 H 2.883563 2.972379 3.087188 1.770152 3.042203 23 H 3.380313 2.343869 1.772748 2.482484 3.979583 24 H 2.125089 1.763648 2.351977 4.308352 4.368913 25 H 3.810596 5.014447 4.519244 6.458442 5.122374 26 H 4.618834 6.006274 4.257994 5.881792 4.154099 27 H 5.388058 7.384178 6.345451 7.139249 4.888789 28 H 4.352342 6.408839 5.393552 5.403211 3.135350 29 H 1.069144 2.493611 4.065305 4.688711 4.234153 30 H 2.995330 4.848938 5.306221 6.332979 4.844275 21 22 23 24 25 21 H 0.000000 22 H 2.369523 0.000000 23 H 4.314733 2.505740 0.000000 24 H 4.719137 3.860371 2.718836 0.000000 25 H 5.826279 6.336376 5.823583 3.484257 0.000000 26 H 5.410045 6.353434 5.957652 4.507270 2.352751 27 H 5.450078 7.229772 7.821373 6.327244 3.860146 28 H 3.329183 5.446707 6.621218 5.814669 4.720875 29 H 3.584043 3.476520 4.218732 2.797256 4.172415 30 H 4.686780 5.646865 6.211847 4.161939 2.793350 26 27 28 29 30 26 H 0.000000 27 H 3.087349 0.000000 28 H 3.873512 2.370049 0.000000 29 H 5.314099 5.654984 4.693296 0.000000 30 H 4.064889 3.484320 3.590890 2.741391 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.302431 -1.474498 0.165937 2 6 0 -1.431570 -0.969090 -0.907852 3 6 0 -0.668490 0.253124 -0.613375 4 6 0 -1.528071 1.445345 -0.274593 5 6 0 -2.896689 1.005308 0.279659 6 6 0 -2.809328 -0.319121 1.060735 7 1 0 -3.165806 -2.033372 -0.250928 8 1 0 -1.010309 2.078985 0.474526 9 1 0 -3.307895 1.797535 0.930640 10 1 0 -3.802746 -0.574729 1.469830 11 6 0 2.295897 -1.476920 0.172961 12 6 0 2.804977 -0.319461 1.064122 13 6 0 2.899115 1.001514 0.278104 14 6 0 1.533540 1.444210 -0.281875 15 6 0 0.670686 0.252956 -0.615682 16 6 0 1.432383 -0.971544 -0.906964 17 1 0 3.158095 -2.041977 -0.237863 18 1 0 2.125907 -0.190889 1.927414 19 1 0 3.311389 1.794806 0.927064 20 1 0 1.016446 2.083900 0.462504 21 1 0 1.669722 2.073595 -1.181919 22 1 0 3.616999 0.877512 -0.555707 23 1 0 3.796392 -0.576965 1.476790 24 1 0 1.735880 -2.212831 0.791005 25 1 0 -1.748365 -2.216357 0.782394 26 1 0 -2.132083 -0.196558 1.926340 27 1 0 -3.612767 0.887177 -0.556564 28 1 0 -1.659437 2.080264 -1.171527 29 1 0 1.374925 -1.431305 -1.870492 30 1 0 -1.366465 -1.429724 -1.870560 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7556548 0.5986125 0.5265213 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 409.1505348437 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= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\product opt TS pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999754 0.022156 0.000167 0.000315 Ang= 2.54 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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) = 0.140510738726 A.U. after 23 cycles NFock= 22 Conv=0.49D-08 -V/T= 1.0032 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 0.004178799 0.000579597 0.001148801 2 6 -0.039449655 -0.009357337 -0.003589039 3 6 0.003289595 0.007046527 0.001844545 4 6 0.000287845 -0.000653071 -0.001481759 5 6 0.000474300 -0.000646103 -0.000240077 6 6 0.000351556 0.000530591 0.000593137 7 1 -0.000296145 0.000038347 0.000508392 8 1 -0.000264748 0.000134665 -0.000028516 9 1 0.000040158 -0.000034791 0.000053512 10 1 -0.000225846 -0.000184370 -0.000447047 11 6 -0.003606823 0.000228787 0.001097324 12 6 -0.000327272 0.000514093 0.000591952 13 6 -0.000457981 -0.000619037 -0.000224866 14 6 -0.000234377 -0.000567255 -0.000963809 15 6 -0.002889938 0.007910925 0.002096802 16 6 0.038790332 -0.010025951 -0.003348616 17 1 0.000329736 0.000047084 0.000539423 18 1 0.000181248 0.000422576 0.000202701 19 1 -0.000030212 -0.000024833 0.000048148 20 1 0.000296857 0.000097250 -0.000007806 21 1 -0.000567742 -0.000102055 0.000014148 22 1 0.000073214 -0.000101442 -0.000010962 23 1 0.000220387 -0.000202516 -0.000434194 24 1 0.000535744 -0.000412078 -0.000999302 25 1 -0.000558391 -0.000366410 -0.000932462 26 1 -0.000182427 0.000430601 0.000218586 27 1 -0.000083749 -0.000109654 -0.000009911 28 1 0.000546839 -0.000163764 0.000022966 29 1 -0.005730135 0.003029608 0.001912707 30 1 0.005308830 0.002560017 0.001825220 ------------------------------------------------------------------- Cartesian Forces: Max 0.039449655 RMS 0.006273221 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023481566 RMS 0.002025644 Search for a saddle point. Step number 6 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.00744 0.00061 0.00080 0.00185 0.00208 Eigenvalues --- 0.00446 0.00665 0.00720 0.00910 0.01246 Eigenvalues --- 0.01671 0.01746 0.02414 0.02522 0.02885 Eigenvalues --- 0.02944 0.03049 0.03059 0.03098 0.03111 Eigenvalues --- 0.03224 0.03397 0.03428 0.03458 0.03752 Eigenvalues --- 0.03819 0.04267 0.04349 0.04492 0.04810 Eigenvalues --- 0.04971 0.05483 0.05751 0.06441 0.06483 Eigenvalues --- 0.06519 0.06658 0.06707 0.07041 0.07077 Eigenvalues --- 0.07184 0.07309 0.07626 0.08493 0.09147 Eigenvalues --- 0.09239 0.09574 0.09591 0.10971 0.13951 Eigenvalues --- 0.14032 0.16258 0.16268 0.21354 0.23614 Eigenvalues --- 0.24183 0.24480 0.24750 0.25018 0.25253 Eigenvalues --- 0.25399 0.25406 0.25431 0.25431 0.25458 Eigenvalues --- 0.25466 0.25978 0.26049 0.26501 0.27217 Eigenvalues --- 0.27411 0.27505 0.31036 0.31421 0.32208 Eigenvalues --- 0.33873 0.33989 0.34582 0.34769 0.38394 Eigenvalues --- 0.39149 0.45354 0.45445 0.58647 Eigenvectors required to have negative eigenvalues: R6 D24 A62 A14 A59 1 0.76747 0.17447 -0.16165 0.16087 0.16011 A10 D106 D2 D23 D71 1 -0.15938 -0.12740 -0.11443 0.11137 0.10894 RFO step: Lambda0=2.442646429D-02 Lambda=-3.15203205D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.442 Iteration 1 RMS(Cart)= 0.08814332 RMS(Int)= 0.00352814 Iteration 2 RMS(Cart)= 0.00573984 RMS(Int)= 0.00073215 Iteration 3 RMS(Cart)= 0.00001128 RMS(Int)= 0.00073213 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00073213 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78172 0.00153 0.00000 -0.00403 -0.00483 2.77690 R2 2.92298 0.00005 0.00000 -0.00414 -0.00403 2.91895 R3 2.09711 -0.00002 0.00000 0.00061 0.00061 2.09773 R4 2.10207 0.00096 0.00000 0.00411 0.00411 2.10618 R5 2.77913 0.00150 0.00000 -0.00478 -0.00446 2.77466 R6 5.41209 -0.02348 0.00000 0.24600 0.24413 5.65622 R7 2.02053 0.00073 0.00000 0.00180 0.00180 2.02233 R8 2.85032 0.00014 0.00000 0.00929 0.00904 2.85936 R9 2.53068 -0.00310 0.00000 0.00216 0.00402 2.53470 R10 2.91162 -0.00023 0.00000 -0.00416 -0.00352 2.90809 R11 2.09645 0.00021 0.00000 0.00250 0.00250 2.09895 R12 2.09143 -0.00003 0.00000 0.00076 0.00076 2.09219 R13 2.91032 -0.00061 0.00000 -0.00171 -0.00085 2.90946 R14 2.08769 -0.00004 0.00000 0.00066 0.00066 2.08835 R15 2.09239 -0.00006 0.00000 0.00030 0.00030 2.09269 R16 2.08691 0.00000 0.00000 0.00054 0.00054 2.08745 R17 2.08980 -0.00007 0.00000 -0.00014 -0.00014 2.08965 R18 2.92330 0.00010 0.00000 -0.00174 -0.00177 2.92154 R19 2.78201 0.00128 0.00000 -0.00175 -0.00205 2.77996 R20 2.09704 -0.00003 0.00000 0.00011 0.00011 2.09715 R21 2.10190 0.00101 0.00000 0.00274 0.00274 2.10464 R22 2.91021 -0.00040 0.00000 -0.00263 -0.00249 2.90773 R23 2.08978 -0.00006 0.00000 -0.00018 -0.00018 2.08960 R24 2.08685 0.00000 0.00000 0.00003 0.00003 2.08688 R25 2.91187 -0.00016 0.00000 -0.00213 -0.00174 2.91013 R26 2.08764 -0.00004 0.00000 0.00022 0.00022 2.08786 R27 2.09238 -0.00006 0.00000 0.00018 0.00018 2.09255 R28 2.85031 -0.00011 0.00000 0.00921 0.00931 2.85962 R29 2.09640 0.00019 0.00000 0.00200 0.00200 2.09839 R30 2.09133 0.00001 0.00000 -0.00007 -0.00007 2.09127 R31 2.78017 0.00204 0.00000 0.00461 0.00545 2.78562 R32 2.02039 0.00071 0.00000 0.00060 0.00060 2.02099 A1 1.93843 0.00098 0.00000 0.00839 0.00666 1.94508 A2 1.93816 -0.00016 0.00000 0.00160 0.00208 1.94025 A3 1.91618 -0.00060 0.00000 -0.00959 -0.00906 1.90713 A4 1.91614 -0.00055 0.00000 0.00092 0.00134 1.91748 A5 1.91857 -0.00004 0.00000 0.00018 0.00082 1.91938 A6 1.83364 0.00032 0.00000 -0.00217 -0.00245 1.83119 A7 2.03336 -0.00168 0.00000 0.02166 0.02418 2.05754 A8 2.20320 -0.00067 0.00000 0.08369 0.08360 2.28680 A9 2.14707 -0.00034 0.00000 -0.00534 -0.00447 2.14261 A10 1.02603 0.00474 0.00000 -0.05056 -0.05050 0.97553 A11 2.10219 0.00188 0.00000 -0.01471 -0.01924 2.08295 A12 1.50978 0.00024 0.00000 -0.06272 -0.06159 1.44819 A13 1.98906 0.00179 0.00000 -0.01059 -0.01217 1.97689 A14 2.11580 -0.00464 0.00000 0.05277 0.05236 2.16817 A15 2.17776 0.00282 0.00000 -0.04041 -0.03982 2.13794 A16 1.94043 -0.00023 0.00000 0.01811 0.01769 1.95812 A17 1.91469 0.00010 0.00000 -0.00557 -0.00544 1.90924 A18 1.91673 0.00017 0.00000 -0.00713 -0.00704 1.90969 A19 1.91217 -0.00007 0.00000 -0.00395 -0.00398 1.90819 A20 1.92830 -0.00003 0.00000 -0.00121 -0.00093 1.92738 A21 1.84936 0.00007 0.00000 -0.00136 -0.00145 1.84791 A22 1.95807 0.00005 0.00000 -0.00173 -0.00112 1.95694 A23 1.91537 0.00000 0.00000 -0.00098 -0.00121 1.91416 A24 1.91055 0.00001 0.00000 0.00213 0.00200 1.91255 A25 1.91661 -0.00011 0.00000 0.00081 0.00062 1.91723 A26 1.90494 0.00003 0.00000 0.00072 0.00053 1.90548 A27 1.85543 0.00002 0.00000 -0.00088 -0.00078 1.85465 A28 1.94719 0.00046 0.00000 -0.00679 -0.00683 1.94036 A29 1.91368 -0.00009 0.00000 0.00054 0.00050 1.91418 A30 1.91229 -0.00006 0.00000 0.00360 0.00366 1.91596 A31 1.91335 -0.00033 0.00000 0.00091 0.00094 1.91429 A32 1.91390 -0.00004 0.00000 0.00277 0.00277 1.91666 A33 1.86146 0.00004 0.00000 -0.00073 -0.00074 1.86072 A34 1.93774 0.00080 0.00000 0.00267 0.00202 1.93976 A35 1.91620 -0.00050 0.00000 0.00136 0.00175 1.91795 A36 1.91839 0.00001 0.00000 -0.00107 -0.00106 1.91733 A37 1.93795 -0.00018 0.00000 -0.00028 -0.00020 1.93775 A38 1.91708 -0.00046 0.00000 -0.00208 -0.00177 1.91531 A39 1.83382 0.00028 0.00000 -0.00084 -0.00095 1.83287 A40 1.94753 0.00051 0.00000 -0.00421 -0.00411 1.94342 A41 1.91200 -0.00003 0.00000 0.00108 0.00104 1.91304 A42 1.91372 -0.00017 0.00000 0.00119 0.00116 1.91488 A43 1.91373 -0.00008 0.00000 0.00136 0.00122 1.91494 A44 1.91332 -0.00031 0.00000 0.00078 0.00086 1.91417 A45 1.86155 0.00005 0.00000 0.00002 0.00003 1.86158 A46 1.95816 0.00008 0.00000 -0.00112 -0.00085 1.95731 A47 1.91658 -0.00010 0.00000 0.00060 0.00048 1.91707 A48 1.90490 0.00001 0.00000 0.00053 0.00048 1.90538 A49 1.91549 -0.00006 0.00000 0.00016 0.00009 1.91557 A50 1.91038 0.00005 0.00000 0.00061 0.00052 1.91090 A51 1.85546 0.00003 0.00000 -0.00074 -0.00070 1.85476 A52 1.93960 -0.00035 0.00000 0.01133 0.01147 1.95107 A53 1.91230 -0.00007 0.00000 -0.00303 -0.00299 1.90930 A54 1.92825 0.00005 0.00000 -0.00163 -0.00174 1.92651 A55 1.91481 0.00007 0.00000 -0.00440 -0.00441 1.91039 A56 1.91726 0.00027 0.00000 -0.00294 -0.00302 1.91423 A57 1.84952 0.00005 0.00000 0.00001 0.00002 1.84954 A58 2.17923 0.00291 0.00000 -0.02638 -0.02594 2.15329 A59 2.11552 -0.00470 0.00000 0.04975 0.04957 2.16509 A60 1.98776 0.00175 0.00000 -0.02232 -0.02299 1.96477 A61 2.19824 -0.00088 0.00000 0.04186 0.04091 2.23915 A62 1.02583 0.00460 0.00000 -0.05210 -0.05212 0.97370 A63 1.51712 0.00045 0.00000 -0.00153 -0.00043 1.51668 A64 2.03104 -0.00163 0.00000 0.00165 0.00277 2.03381 A65 2.14718 -0.00033 0.00000 -0.00435 -0.00513 2.14205 A66 2.10427 0.00182 0.00000 0.00335 0.00286 2.10713 D1 0.51461 -0.00229 0.00000 -0.01928 -0.01913 0.49548 D2 1.72516 0.00254 0.00000 -0.04890 -0.04920 1.67597 D3 -2.59087 0.00188 0.00000 -0.07030 -0.06965 -2.66052 D4 2.65218 -0.00242 0.00000 -0.01109 -0.01122 2.64097 D5 -2.42045 0.00242 0.00000 -0.04071 -0.04128 -2.46174 D6 -0.45330 0.00175 0.00000 -0.06212 -0.06174 -0.51504 D7 -1.61090 -0.00249 0.00000 -0.01857 -0.01841 -1.62930 D8 -0.40035 0.00235 0.00000 -0.04819 -0.04847 -0.44882 D9 1.56680 0.00168 0.00000 -0.06959 -0.06893 1.49787 D10 0.49479 0.00064 0.00000 0.00954 0.00946 0.50425 D11 2.61783 0.00047 0.00000 0.00656 0.00648 2.62431 D12 -1.62798 0.00043 0.00000 0.00807 0.00800 -1.61998 D13 -1.65548 0.00056 0.00000 0.00114 0.00128 -1.65420 D14 0.46756 0.00039 0.00000 -0.00184 -0.00170 0.46585 D15 2.50493 0.00035 0.00000 -0.00033 -0.00018 2.50475 D16 2.61891 0.00051 0.00000 0.00313 0.00301 2.62192 D17 -1.54124 0.00034 0.00000 0.00015 0.00003 -1.54121 D18 0.49614 0.00030 0.00000 0.00166 0.00154 0.49768 D19 -1.04440 0.00214 0.00000 0.04656 0.04577 -0.99863 D20 2.06276 0.00109 0.00000 0.09989 0.10061 2.16337 D21 -3.10465 0.00109 0.00000 -0.03202 -0.03343 -3.13808 D22 0.00251 0.00004 0.00000 0.02132 0.02141 0.02392 D23 2.06207 -0.00196 0.00000 0.09637 0.09479 2.15686 D24 -1.11395 -0.00302 0.00000 0.14970 0.14963 -0.96432 D25 -0.00316 0.00002 0.00000 -0.02706 -0.02698 -0.03013 D26 -1.77734 -0.00107 0.00000 0.02248 0.02449 -1.75286 D27 2.25594 -0.00049 0.00000 -0.01220 -0.01143 2.24451 D28 1.77190 0.00106 0.00000 -0.06894 -0.07094 1.70096 D29 -0.00229 -0.00003 0.00000 -0.01940 -0.01948 -0.02176 D30 -2.25218 0.00055 0.00000 -0.05409 -0.05540 -2.30758 D31 -2.25813 0.00061 0.00000 -0.00713 -0.00583 -2.26397 D32 2.25086 -0.00048 0.00000 0.04241 0.04563 2.29649 D33 0.00096 0.00010 0.00000 0.00773 0.00971 0.01067 D34 0.43434 -0.00013 0.00000 -0.03973 -0.04036 0.39398 D35 2.55211 -0.00030 0.00000 -0.03656 -0.03744 2.51467 D36 -1.70519 -0.00006 0.00000 -0.04550 -0.04626 -1.75145 D37 -2.67141 0.00114 0.00000 -0.09741 -0.09622 -2.76763 D38 -0.55364 0.00097 0.00000 -0.09424 -0.09330 -0.64693 D39 1.47225 0.00120 0.00000 -0.10319 -0.10212 1.37013 D40 -3.10468 0.00121 0.00000 -0.07402 -0.07570 3.10281 D41 -0.00489 -0.00005 0.00000 -0.04172 -0.04367 -0.04856 D42 -0.00139 -0.00001 0.00000 -0.01378 -0.01516 -0.01656 D43 3.09840 -0.00127 0.00000 0.01853 0.01687 3.11527 D44 0.55325 0.00012 0.00000 0.01782 0.01777 0.57102 D45 2.68892 0.00001 0.00000 0.01698 0.01694 2.70586 D46 -1.56420 0.00004 0.00000 0.01659 0.01645 -1.54775 D47 -1.56599 0.00019 0.00000 0.01563 0.01572 -1.55027 D48 0.56967 0.00008 0.00000 0.01479 0.01489 0.58457 D49 2.59974 0.00011 0.00000 0.01439 0.01440 2.61414 D50 2.68608 0.00016 0.00000 0.02033 0.02036 2.70644 D51 -1.46144 0.00006 0.00000 0.01948 0.01953 -1.44191 D52 0.56863 0.00009 0.00000 0.01909 0.01904 0.58767 D53 -1.05506 -0.00014 0.00000 0.00112 0.00103 -1.05404 D54 3.10490 -0.00011 0.00000 0.00432 0.00426 3.10916 D55 1.06678 0.00006 0.00000 0.00307 0.00301 1.06979 D56 3.09316 -0.00010 0.00000 0.00298 0.00289 3.09605 D57 0.96993 -0.00006 0.00000 0.00618 0.00613 0.97606 D58 -1.06818 0.00010 0.00000 0.00493 0.00488 -1.06331 D59 1.06561 -0.00008 0.00000 0.00318 0.00318 1.06879 D60 -1.05762 -0.00005 0.00000 0.00637 0.00642 -1.05120 D61 -3.09573 0.00012 0.00000 0.00512 0.00516 -3.09057 D62 -0.49207 -0.00055 0.00000 0.01058 0.01076 -0.48131 D63 1.63052 -0.00033 0.00000 0.01024 0.01029 1.64082 D64 -2.61532 -0.00039 0.00000 0.01157 0.01161 -2.60371 D65 1.65750 -0.00058 0.00000 0.01299 0.01312 1.67061 D66 -2.50309 -0.00036 0.00000 0.01265 0.01265 -2.49045 D67 -0.46575 -0.00042 0.00000 0.01399 0.01396 -0.45179 D68 -2.61674 -0.00052 0.00000 0.01215 0.01237 -2.60437 D69 -0.49415 -0.00030 0.00000 0.01181 0.01190 -0.48225 D70 1.54319 -0.00035 0.00000 0.01314 0.01322 1.55641 D71 -1.72760 -0.00250 0.00000 0.03033 0.03138 -1.69623 D72 -0.51994 0.00212 0.00000 -0.02375 -0.02412 -0.54406 D73 2.58161 -0.00197 0.00000 -0.00513 -0.00504 2.57657 D74 2.41858 -0.00230 0.00000 0.02691 0.02785 2.44643 D75 -2.65695 0.00232 0.00000 -0.02717 -0.02765 -2.68459 D76 0.44460 -0.00177 0.00000 -0.00855 -0.00857 0.43603 D77 0.39784 -0.00226 0.00000 0.02935 0.03018 0.42802 D78 1.60550 0.00236 0.00000 -0.02472 -0.02531 1.58018 D79 -1.57614 -0.00173 0.00000 -0.00611 -0.00623 -1.58237 D80 1.05454 0.00025 0.00000 -0.00500 -0.00505 1.04949 D81 -3.09348 0.00015 0.00000 -0.00514 -0.00518 -3.09866 D82 -1.06594 0.00013 0.00000 -0.00539 -0.00548 -1.07142 D83 -1.06706 -0.00001 0.00000 -0.00450 -0.00448 -1.07153 D84 1.06811 -0.00010 0.00000 -0.00463 -0.00461 1.06350 D85 3.09565 -0.00012 0.00000 -0.00489 -0.00490 3.09075 D86 -3.10516 0.00016 0.00000 -0.00576 -0.00572 -3.11088 D87 -0.97000 0.00006 0.00000 -0.00590 -0.00585 -0.97585 D88 1.05754 0.00004 0.00000 -0.00615 -0.00615 1.05140 D89 -0.55142 -0.00004 0.00000 0.00050 0.00040 -0.55102 D90 1.56752 -0.00023 0.00000 0.00033 0.00032 1.56784 D91 -2.68432 -0.00019 0.00000 -0.00240 -0.00243 -2.68675 D92 -2.68721 0.00008 0.00000 0.00039 0.00030 -2.68691 D93 -0.56827 -0.00011 0.00000 0.00022 0.00022 -0.56805 D94 1.46308 -0.00007 0.00000 -0.00251 -0.00253 1.46055 D95 1.56592 0.00005 0.00000 0.00084 0.00079 1.56671 D96 -2.59833 -0.00014 0.00000 0.00067 0.00072 -2.59761 D97 -0.56698 -0.00009 0.00000 -0.00205 -0.00203 -0.56901 D98 2.66357 -0.00129 0.00000 0.02909 0.02849 2.69205 D99 -0.43892 0.00003 0.00000 -0.00270 -0.00185 -0.44077 D100 0.54610 -0.00102 0.00000 0.02843 0.02772 0.57382 D101 -2.55639 0.00030 0.00000 -0.00336 -0.00261 -2.55901 D102 -1.48035 -0.00127 0.00000 0.03264 0.03195 -1.44840 D103 1.70034 0.00005 0.00000 0.00086 0.00162 1.70196 D104 0.00251 0.00004 0.00000 0.02130 0.02130 0.02381 D105 -2.05275 -0.00071 0.00000 -0.01542 -0.01569 -2.06844 D106 1.12784 0.00332 0.00000 -0.03336 -0.03417 1.09367 D107 3.10659 -0.00105 0.00000 0.04997 0.04997 -3.12662 D108 1.05133 -0.00180 0.00000 0.01325 0.01299 1.06432 D109 -2.05127 0.00224 0.00000 -0.00469 -0.00549 -2.05676 Item Value Threshold Converged? Maximum Force 0.023482 0.000450 NO RMS Force 0.002026 0.000300 NO Maximum Displacement 0.436055 0.001800 NO RMS Displacement 0.092071 0.001200 NO Predicted change in Energy= 9.043227D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.452167 -1.503399 0.106024 2 6 0 1.490541 -0.872175 1.020450 3 6 0 0.665980 0.225316 0.499407 4 6 0 1.480445 1.373136 -0.056152 5 6 0 2.899036 0.936221 -0.462240 6 6 0 2.933758 -0.514024 -0.978009 7 1 0 3.324142 -1.910142 0.659623 8 1 0 0.960391 1.800720 -0.939559 9 1 0 3.291268 1.619555 -1.237141 10 1 0 3.961483 -0.773918 -1.288557 11 6 0 -2.417274 -1.499292 0.063373 12 6 0 -2.907216 -0.476101 -0.986953 13 6 0 -2.908985 0.953539 -0.417980 14 6 0 -1.504968 1.402777 0.027488 15 6 0 -0.674984 0.239820 0.526050 16 6 0 -1.502589 -0.871338 1.029361 17 1 0 -3.286951 -1.957531 0.578403 18 1 0 -2.257241 -0.521268 -1.880384 19 1 0 -3.304190 1.657005 -1.172722 20 1 0 -0.985678 1.889216 -0.825010 21 1 0 -1.579694 2.173333 0.818268 22 1 0 -3.602764 1.001082 0.443759 23 1 0 -3.924810 -0.744239 -1.321833 24 1 0 -1.903603 -2.346705 -0.444979 25 1 0 1.976798 -2.390663 -0.372501 26 1 0 2.298421 -0.607041 -1.878277 27 1 0 3.579161 1.029640 0.406696 28 1 0 1.526323 2.187913 0.692042 29 1 0 -1.441787 -1.178390 2.051991 30 1 0 1.362593 -1.188359 2.034807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.469471 0.000000 3 C 2.516678 1.468289 0.000000 4 C 3.040559 2.490100 1.513106 0.000000 5 C 2.544476 2.729931 2.533118 1.538896 0.000000 6 C 1.544642 2.490981 2.805744 2.554077 1.539621 7 H 1.110068 2.137677 3.413455 3.832945 3.088863 8 H 3.773042 3.356645 2.153880 1.110717 2.175669 9 H 3.501574 3.814191 3.442621 2.175899 1.105107 10 H 2.180604 3.383301 3.880158 3.504884 2.176275 11 C 4.869629 4.071890 3.559614 4.843277 5.871212 12 C 5.565333 4.850444 3.933063 4.851560 5.998545 13 C 5.920564 4.975755 3.761952 4.424260 5.808215 14 C 4.910289 3.890303 2.514386 2.986731 4.455643 15 C 3.604762 2.484041 1.341307 2.503845 3.772971 16 C 4.110006 2.993143 2.487206 3.887736 4.986626 17 H 5.776405 4.919129 4.516273 5.850134 6.908195 18 H 5.204702 4.752246 3.842657 4.570217 5.542797 19 H 6.690216 5.847752 4.539604 4.921386 6.285247 20 H 4.918886 4.142785 2.692697 2.634244 4.016317 21 H 5.502868 4.329243 2.989899 3.281673 4.819665 22 H 6.561149 5.457419 4.339019 5.121264 6.564940 23 H 6.578825 5.901583 5.033121 5.941549 7.080093 24 H 4.470739 3.980193 3.756317 5.043827 5.817495 25 H 1.114541 2.117207 3.053165 3.809544 3.453511 26 H 2.182784 3.020859 3.001844 2.812530 2.178889 27 H 2.788692 2.890662 3.023600 2.176426 1.107406 28 H 3.850505 3.077868 2.151531 1.107141 2.187108 29 H 4.365237 3.123522 2.970452 4.415200 5.443866 30 H 2.237550 1.070170 2.200272 3.308664 3.620737 6 7 8 9 10 6 C 0.000000 7 H 2.187094 0.000000 8 H 3.041989 4.681368 0.000000 9 H 2.178789 4.007187 2.356770 0.000000 10 H 1.104629 2.343632 3.969524 2.486070 0.000000 11 C 5.539744 5.786896 4.827481 6.633701 6.560672 12 C 5.841104 6.602841 4.488268 6.547944 6.881765 13 C 6.050208 6.943613 3.995226 6.289494 7.137600 14 C 4.938363 5.890274 2.677971 4.964892 6.029267 15 C 3.981644 4.542376 2.694230 4.554522 5.081072 16 C 4.882456 4.951076 4.133136 5.858553 5.936187 17 H 6.572925 6.611761 5.870994 7.704849 7.578012 18 H 5.268852 6.287482 4.077982 5.981876 6.251929 19 H 6.607819 7.747052 4.273368 6.595879 7.662429 20 H 4.600103 5.934122 1.951444 4.305210 5.637514 21 H 5.551554 6.383381 3.111403 5.315793 6.620397 22 H 6.858796 7.516904 4.834808 7.122893 7.960488 23 H 6.871038 7.604788 5.521607 7.593845 7.886419 24 H 5.200279 5.360975 5.064406 6.583724 6.130621 25 H 2.191846 1.763949 4.349981 4.307816 2.718823 26 H 1.105798 3.031685 2.910126 2.520819 1.772397 27 H 2.171831 2.961642 3.043834 1.770051 2.504570 28 H 3.474249 4.475183 1.769836 2.675782 4.315695 29 H 5.363550 5.018787 4.857461 6.406925 6.365389 30 H 3.464151 2.501955 4.235943 4.723326 4.239191 11 12 13 14 15 11 C 0.000000 12 C 1.546011 0.000000 13 C 2.547520 1.538702 0.000000 14 C 3.042301 2.554521 1.539974 0.000000 15 C 2.504826 2.790087 2.528112 1.513244 0.000000 16 C 1.471090 2.488918 2.720831 2.485027 1.474084 17 H 1.109764 2.188418 3.099995 3.843260 3.413717 18 H 2.181818 1.105769 2.176798 2.812088 2.978878 19 H 3.503821 2.177668 1.104847 2.177691 3.436127 20 H 3.784267 3.051764 2.177217 1.110422 2.154624 21 H 3.841820 3.469962 2.187057 1.106650 2.154615 22 H 2.793197 2.170897 1.107332 2.176095 3.026250 23 H 2.182102 1.104328 2.175156 3.505137 3.865801 24 H 1.113728 2.190921 3.450092 3.800100 3.023659 25 H 4.504708 5.281732 5.920864 5.164579 3.841716 26 H 5.177248 5.283017 5.628939 4.705006 3.916517 27 H 6.516947 6.803132 6.540789 5.111888 4.328489 28 H 5.435316 5.438039 4.735798 3.201061 2.944210 29 H 2.238114 3.446140 3.577506 3.281011 2.219865 30 H 4.274415 5.279168 5.371245 4.355023 2.909942 16 17 18 19 20 16 C 0.000000 17 H 2.137083 0.000000 18 H 3.026328 3.028000 0.000000 19 H 3.806239 4.016417 2.518285 0.000000 20 H 3.365494 4.697115 2.922520 2.355913 0.000000 21 H 3.052954 4.476193 3.873328 2.684124 1.770294 22 H 2.873956 2.978466 3.087009 1.769856 3.041003 23 H 3.378080 2.343040 1.772704 2.484628 3.977489 24 H 2.123958 1.764204 2.348972 4.303597 4.350867 25 H 4.047184 5.366458 4.867795 6.701702 5.224787 26 H 4.792900 6.249439 4.556470 6.083829 4.257462 27 H 5.461283 7.489737 6.457526 7.090041 4.805593 28 H 4.318230 6.353363 5.317179 5.205100 2.949714 29 H 1.069463 2.486595 4.069441 4.680468 4.230293 30 H 3.052981 4.932646 5.373726 6.337444 4.812941 21 22 23 24 25 21 H 0.000000 22 H 2.367961 0.000000 23 H 4.311824 2.503433 0.000000 24 H 4.704408 3.858067 2.724344 0.000000 25 H 5.907337 6.580405 6.200074 3.881327 0.000000 26 H 5.481024 6.542316 6.249565 4.768416 2.356292 27 H 5.300115 7.182078 7.902154 6.495057 3.856577 28 H 3.108615 5.270459 6.509075 5.798273 4.722240 29 H 3.574232 3.465015 4.211483 2.795192 4.362854 30 H 4.630118 5.655073 6.278607 4.261355 2.760058 26 27 28 29 30 26 H 0.000000 27 H 3.088708 0.000000 28 H 3.874848 2.374272 0.000000 29 H 5.455512 5.726457 4.689470 0.000000 30 H 4.065211 3.533191 3.637174 2.804450 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.462648 -1.436620 0.173061 2 6 0 -1.492866 -1.017036 -0.848121 3 6 0 -0.661689 0.159447 -0.563679 4 6 0 -1.469212 1.403571 -0.264427 5 6 0 -2.892605 1.070887 0.216693 6 6 0 -2.940441 -0.239269 1.023933 7 1 0 -3.335757 -1.944105 -0.287800 8 1 0 -0.949037 2.002770 0.512792 9 1 0 -3.282306 1.903746 0.829671 10 1 0 -3.971264 -0.421486 1.376644 11 6 0 2.406492 -1.456999 0.238951 12 6 0 2.900581 -0.240270 1.054790 13 6 0 2.915497 1.038843 0.199658 14 6 0 1.516622 1.394655 -0.337062 15 6 0 0.679434 0.158889 -0.585869 16 6 0 1.500193 -1.038554 -0.841619 17 1 0 3.274433 -2.018695 -0.164477 18 1 0 2.247063 -0.093273 1.934581 19 1 0 3.313433 1.881789 0.792764 20 1 0 0.998060 2.052058 0.392288 21 1 0 1.600175 1.982399 -1.271006 22 1 0 3.612721 0.900493 -0.649414 23 1 0 3.914850 -0.439454 1.443535 24 1 0 1.884432 -2.175925 0.910507 25 1 0 -1.995907 -2.207514 0.828863 26 1 0 -2.309091 -0.146427 1.927019 27 1 0 -3.568853 0.985293 -0.656066 28 1 0 -1.506069 2.044284 -1.166586 29 1 0 1.440690 -1.552123 -1.777812 30 1 0 -1.363727 -1.539097 -1.773345 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8055197 0.5756944 0.5068600 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 407.5107517046 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= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\product opt TS pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999745 0.022348 0.001550 0.002699 Ang= 2.59 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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) = 0.149109784598 A.U. after 28 cycles NFock= 27 Conv=0.43D-08 -V/T= 1.0034 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 0.006459897 0.001923338 0.001246228 2 6 -0.041967608 -0.003736525 -0.006124892 3 6 0.010090357 0.000085901 0.002008447 4 6 0.000508019 -0.001169549 -0.004680983 5 6 0.000592957 -0.000767205 -0.000349438 6 6 0.000582756 0.000782559 0.000655291 7 1 -0.000125574 0.000129375 0.000339336 8 1 0.000013573 0.000347953 -0.000144707 9 1 0.000095848 -0.000087932 0.000114812 10 1 -0.000268640 -0.000093958 -0.000560973 11 6 0.000241304 -0.002675884 0.000572070 12 6 -0.000263577 0.000647304 0.000645422 13 6 -0.000391561 -0.000519431 -0.000132659 14 6 0.000081546 -0.000146805 0.002249676 15 6 -0.003328163 0.011728266 0.004342415 16 6 0.031901036 -0.012679710 -0.003715167 17 1 0.000514158 0.000155710 0.000707787 18 1 0.000274330 0.000396050 0.000148231 19 1 0.000006254 0.000026238 0.000048359 20 1 0.000414076 -0.000250500 0.000070224 21 1 -0.000748119 0.000356031 -0.000030483 22 1 0.000039950 -0.000072735 -0.000012495 23 1 0.000183315 -0.000336188 -0.000404293 24 1 0.000026374 -0.000493054 -0.001339686 25 1 -0.000344434 0.000160371 -0.000517928 26 1 -0.000265580 0.000485272 0.000349092 27 1 -0.000177045 -0.000193340 0.000014747 28 1 0.000523710 -0.000514707 0.000141288 29 1 -0.007689378 0.006314614 0.003050325 30 1 0.003020221 0.000198542 0.001309953 ------------------------------------------------------------------- Cartesian Forces: Max 0.041967608 RMS 0.006228065 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021036777 RMS 0.002006571 Search for a saddle point. Step number 7 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.01506 -0.00054 0.00064 0.00082 0.00230 Eigenvalues --- 0.00390 0.00673 0.00831 0.00905 0.01286 Eigenvalues --- 0.01667 0.01754 0.02417 0.02515 0.02878 Eigenvalues --- 0.02963 0.03049 0.03059 0.03099 0.03111 Eigenvalues --- 0.03211 0.03399 0.03427 0.03526 0.03751 Eigenvalues --- 0.03827 0.04173 0.04324 0.04510 0.04736 Eigenvalues --- 0.04947 0.05479 0.05743 0.06421 0.06483 Eigenvalues --- 0.06507 0.06657 0.06700 0.07039 0.07074 Eigenvalues --- 0.07181 0.07304 0.07621 0.08466 0.09137 Eigenvalues --- 0.09207 0.09572 0.09587 0.10801 0.13846 Eigenvalues --- 0.13945 0.16239 0.16260 0.21189 0.23603 Eigenvalues --- 0.24175 0.24476 0.24708 0.25017 0.25249 Eigenvalues --- 0.25398 0.25406 0.25431 0.25431 0.25457 Eigenvalues --- 0.25466 0.25972 0.26044 0.26465 0.27209 Eigenvalues --- 0.27410 0.27502 0.31008 0.31404 0.31978 Eigenvalues --- 0.33849 0.33938 0.34580 0.34763 0.38388 Eigenvalues --- 0.39140 0.45323 0.45430 0.58431 Eigenvectors required to have negative eigenvalues: R6 D24 D23 D20 D37 1 0.43287 0.32511 0.23502 0.22867 -0.19068 D39 A8 D3 D38 D9 1 -0.17584 0.16944 -0.16911 -0.15832 -0.15013 RFO step: Lambda0=4.554146140D-03 Lambda=-2.36434725D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.467 Iteration 1 RMS(Cart)= 0.06484933 RMS(Int)= 0.00265025 Iteration 2 RMS(Cart)= 0.00516810 RMS(Int)= 0.00072022 Iteration 3 RMS(Cart)= 0.00000467 RMS(Int)= 0.00072021 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00072021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77690 0.00337 0.00000 0.00991 0.01046 2.78735 R2 2.91895 -0.00036 0.00000 -0.00402 -0.00390 2.91505 R3 2.09773 0.00002 0.00000 0.00056 0.00056 2.09828 R4 2.10618 0.00024 0.00000 -0.00239 -0.00239 2.10379 R5 2.77466 -0.00461 0.00000 -0.01984 -0.01883 2.75583 R6 5.65622 -0.02104 0.00000 -0.23353 -0.23364 5.42258 R7 2.02233 0.00082 0.00000 0.00561 0.00561 2.02794 R8 2.85936 0.00167 0.00000 -0.00559 -0.00541 2.85394 R9 2.53470 -0.00008 0.00000 -0.00439 -0.00425 2.53046 R10 2.90809 -0.00094 0.00000 -0.00422 -0.00443 2.90367 R11 2.09895 0.00024 0.00000 0.00063 0.00063 2.09958 R12 2.09219 -0.00026 0.00000 0.00129 0.00129 2.09348 R13 2.90946 -0.00204 0.00000 -0.00031 -0.00103 2.90843 R14 2.08835 -0.00010 0.00000 0.00055 0.00055 2.08890 R15 2.09269 -0.00011 0.00000 0.00020 0.00020 2.09290 R16 2.08745 -0.00007 0.00000 0.00121 0.00121 2.08866 R17 2.08965 -0.00017 0.00000 -0.00009 -0.00009 2.08956 R18 2.92154 0.00029 0.00000 0.00261 0.00275 2.92429 R19 2.77996 0.00018 0.00000 0.00828 0.00795 2.78791 R20 2.09715 -0.00014 0.00000 0.00049 0.00049 2.09764 R21 2.10464 0.00100 0.00000 -0.00562 -0.00562 2.09902 R22 2.90773 0.00052 0.00000 0.00124 0.00160 2.90933 R23 2.08960 0.00003 0.00000 -0.00096 -0.00096 2.08864 R24 2.08688 0.00004 0.00000 0.00046 0.00046 2.08734 R25 2.91013 0.00002 0.00000 0.00115 0.00147 2.91160 R26 2.08786 -0.00002 0.00000 -0.00005 -0.00005 2.08780 R27 2.09255 -0.00004 0.00000 -0.00088 -0.00088 2.09168 R28 2.85962 -0.00141 0.00000 -0.00992 -0.01007 2.84955 R29 2.09839 0.00003 0.00000 0.00132 0.00132 2.09972 R30 2.09127 0.00028 0.00000 -0.00151 -0.00151 2.08976 R31 2.78562 0.00353 0.00000 0.02067 0.01948 2.80510 R32 2.02099 0.00067 0.00000 0.00242 0.00242 2.02342 A1 1.94508 0.00197 0.00000 0.01716 0.01756 1.96264 A2 1.94025 -0.00004 0.00000 -0.00173 -0.00197 1.93827 A3 1.90713 -0.00131 0.00000 -0.01170 -0.01175 1.89537 A4 1.91748 -0.00092 0.00000 -0.00558 -0.00536 1.91212 A5 1.91938 -0.00034 0.00000 0.00129 0.00086 1.92024 A6 1.83119 0.00052 0.00000 -0.00067 -0.00065 1.83054 A7 2.05754 -0.00208 0.00000 0.01226 0.00805 2.06559 A8 2.28680 0.00030 0.00000 0.07348 0.07237 2.35916 A9 2.14261 -0.00027 0.00000 -0.01136 -0.00913 2.13348 A10 0.97553 0.00549 0.00000 0.05456 0.05323 1.02876 A11 2.08295 0.00241 0.00000 -0.00062 0.00114 2.08409 A12 1.44819 -0.00084 0.00000 -0.08183 -0.08025 1.36794 A13 1.97689 0.00239 0.00000 0.04217 0.04149 2.01838 A14 2.16817 -0.00414 0.00000 -0.04846 -0.04767 2.12050 A15 2.13794 0.00177 0.00000 0.00585 0.00548 2.14342 A16 1.95812 0.00031 0.00000 0.00391 0.00346 1.96157 A17 1.90924 0.00049 0.00000 0.00161 0.00157 1.91081 A18 1.90969 -0.00045 0.00000 -0.00562 -0.00530 1.90439 A19 1.90819 -0.00016 0.00000 0.00027 0.00088 1.90907 A20 1.92738 -0.00038 0.00000 0.00118 0.00082 1.92820 A21 1.84791 0.00019 0.00000 -0.00165 -0.00172 1.84620 A22 1.95694 -0.00041 0.00000 -0.00263 -0.00328 1.95366 A23 1.91416 0.00055 0.00000 -0.00009 0.00020 1.91436 A24 1.91255 -0.00025 0.00000 0.00179 0.00189 1.91444 A25 1.91723 -0.00017 0.00000 0.00051 0.00086 1.91808 A26 1.90548 0.00033 0.00000 0.00078 0.00083 1.90631 A27 1.85465 -0.00003 0.00000 -0.00021 -0.00032 1.85433 A28 1.94036 0.00004 0.00000 0.00071 0.00030 1.94066 A29 1.91418 0.00052 0.00000 -0.00202 -0.00180 1.91238 A30 1.91596 -0.00034 0.00000 0.00252 0.00254 1.91850 A31 1.91429 -0.00050 0.00000 -0.00306 -0.00285 1.91144 A32 1.91666 0.00029 0.00000 0.00286 0.00288 1.91954 A33 1.86072 -0.00002 0.00000 -0.00110 -0.00115 1.85957 A34 1.93976 -0.00029 0.00000 -0.00323 -0.00417 1.93559 A35 1.91795 -0.00028 0.00000 -0.00923 -0.00898 1.90897 A36 1.91733 0.00032 0.00000 0.00531 0.00550 1.92283 A37 1.93775 -0.00024 0.00000 -0.00689 -0.00675 1.93100 A38 1.91531 0.00045 0.00000 0.01346 0.01377 1.92908 A39 1.83287 0.00007 0.00000 0.00104 0.00094 1.83382 A40 1.94342 0.00066 0.00000 0.00564 0.00560 1.94902 A41 1.91304 0.00015 0.00000 0.00084 0.00085 1.91389 A42 1.91488 -0.00052 0.00000 -0.00435 -0.00434 1.91054 A43 1.91494 -0.00021 0.00000 0.00131 0.00126 1.91620 A44 1.91417 -0.00018 0.00000 -0.00482 -0.00475 1.90942 A45 1.86158 0.00008 0.00000 0.00116 0.00116 1.86274 A46 1.95731 0.00010 0.00000 -0.00112 -0.00096 1.95635 A47 1.91707 -0.00004 0.00000 -0.00155 -0.00157 1.91549 A48 1.90538 -0.00001 0.00000 0.00148 0.00140 1.90677 A49 1.91557 -0.00033 0.00000 -0.00108 -0.00114 1.91443 A50 1.91090 0.00027 0.00000 0.00230 0.00226 1.91316 A51 1.85476 0.00002 0.00000 0.00007 0.00010 1.85486 A52 1.95107 -0.00086 0.00000 -0.01328 -0.01376 1.93731 A53 1.90930 -0.00022 0.00000 -0.00528 -0.00522 1.90408 A54 1.92651 0.00043 0.00000 0.00797 0.00813 1.93464 A55 1.91039 -0.00011 0.00000 -0.00204 -0.00206 1.90833 A56 1.91423 0.00081 0.00000 0.01285 0.01306 1.92729 A57 1.84954 -0.00002 0.00000 0.00041 0.00037 1.84991 A58 2.15329 0.00337 0.00000 0.04175 0.04261 2.19589 A59 2.16509 -0.00472 0.00000 -0.05293 -0.05349 2.11161 A60 1.96477 0.00134 0.00000 0.01102 0.01056 1.97533 A61 2.23915 -0.00213 0.00000 -0.02738 -0.02660 2.21255 A62 0.97370 0.00335 0.00000 0.04453 0.04371 1.01741 A63 1.51668 0.00174 0.00000 0.04560 0.04563 1.56231 A64 2.03381 -0.00130 0.00000 -0.02626 -0.02505 2.00877 A65 2.14205 -0.00027 0.00000 -0.00352 -0.00380 2.13825 A66 2.10713 0.00151 0.00000 0.02835 0.02468 2.13181 D1 0.49548 -0.00309 0.00000 -0.08731 -0.08770 0.40778 D2 1.67597 0.00284 0.00000 0.01056 0.00975 1.68572 D3 -2.66052 0.00141 0.00000 -0.06450 -0.06503 -2.72555 D4 2.64097 -0.00289 0.00000 -0.08346 -0.08341 2.55755 D5 -2.46174 0.00304 0.00000 0.01440 0.01404 -2.44770 D6 -0.51504 0.00160 0.00000 -0.06066 -0.06074 -0.57578 D7 -1.62930 -0.00306 0.00000 -0.09222 -0.09220 -1.72150 D8 -0.44882 0.00287 0.00000 0.00565 0.00526 -0.44356 D9 1.49787 0.00144 0.00000 -0.06941 -0.06952 1.42835 D10 0.50425 0.00119 0.00000 0.03251 0.03238 0.53663 D11 2.62431 0.00094 0.00000 0.02777 0.02779 2.65209 D12 -1.61998 0.00102 0.00000 0.02673 0.02681 -1.59317 D13 -1.65420 0.00053 0.00000 0.02676 0.02649 -1.62771 D14 0.46585 0.00028 0.00000 0.02201 0.02189 0.48775 D15 2.50475 0.00036 0.00000 0.02098 0.02092 2.52567 D16 2.62192 0.00061 0.00000 0.03001 0.02983 2.65175 D17 -1.54121 0.00036 0.00000 0.02527 0.02523 -1.51598 D18 0.49768 0.00045 0.00000 0.02423 0.02426 0.52194 D19 -0.99863 0.00385 0.00000 0.11042 0.11115 -0.88748 D20 2.16337 0.00287 0.00000 0.13454 0.13465 2.29802 D21 -3.13808 0.00145 0.00000 0.01558 0.01645 -3.12163 D22 0.02392 0.00047 0.00000 0.03970 0.03995 0.06387 D23 2.15686 -0.00046 0.00000 0.08852 0.08923 2.24609 D24 -0.96432 -0.00145 0.00000 0.11263 0.11272 -0.85159 D25 -0.03013 0.00022 0.00000 -0.04575 -0.04769 -0.07782 D26 -1.75286 -0.00150 0.00000 -0.05558 -0.05713 -1.80998 D27 2.24451 0.00028 0.00000 -0.02198 -0.02449 2.22002 D28 1.70096 0.00131 0.00000 -0.02614 -0.02653 1.67443 D29 -0.02176 -0.00041 0.00000 -0.03597 -0.03598 -0.05774 D30 -2.30758 0.00138 0.00000 -0.00237 -0.00334 -2.31092 D31 -2.26397 0.00130 0.00000 0.01445 0.01420 -2.24977 D32 2.29649 -0.00042 0.00000 0.00462 0.00475 2.30125 D33 0.01067 0.00137 0.00000 0.03822 0.03739 0.04807 D34 0.39398 -0.00054 0.00000 -0.06735 -0.06811 0.32586 D35 2.51467 -0.00019 0.00000 -0.06330 -0.06359 2.45107 D36 -1.75145 0.00006 0.00000 -0.06752 -0.06773 -1.81918 D37 -2.76763 0.00035 0.00000 -0.09173 -0.09265 -2.86028 D38 -0.64693 0.00070 0.00000 -0.08768 -0.08813 -0.73506 D39 1.37013 0.00095 0.00000 -0.09190 -0.09227 1.27787 D40 3.10281 0.00077 0.00000 -0.05651 -0.05399 3.04882 D41 -0.04856 -0.00073 0.00000 -0.07831 -0.07505 -0.12360 D42 -0.01656 -0.00030 0.00000 -0.03056 -0.02912 -0.04568 D43 3.11527 -0.00180 0.00000 -0.05236 -0.05018 3.06509 D44 0.57102 0.00073 0.00000 0.03049 0.03028 0.60130 D45 2.70586 0.00062 0.00000 0.02928 0.02928 2.73515 D46 -1.54775 0.00075 0.00000 0.03000 0.03010 -1.51765 D47 -1.55027 0.00001 0.00000 0.02567 0.02537 -1.52490 D48 0.58457 -0.00010 0.00000 0.02447 0.02437 0.60894 D49 2.61414 0.00003 0.00000 0.02519 0.02519 2.63933 D50 2.70644 0.00009 0.00000 0.02684 0.02646 2.73290 D51 -1.44191 -0.00002 0.00000 0.02564 0.02547 -1.41644 D52 0.58767 0.00011 0.00000 0.02635 0.02628 0.61395 D53 -1.05404 0.00064 0.00000 -0.00290 -0.00255 -1.05659 D54 3.10916 0.00029 0.00000 0.00124 0.00143 3.11059 D55 1.06979 0.00043 0.00000 0.00269 0.00282 1.07261 D56 3.09605 0.00033 0.00000 -0.00134 -0.00117 3.09488 D57 0.97606 -0.00001 0.00000 0.00279 0.00281 0.97888 D58 -1.06331 0.00013 0.00000 0.00424 0.00421 -1.05910 D59 1.06879 0.00028 0.00000 -0.00182 -0.00175 1.06704 D60 -1.05120 -0.00007 0.00000 0.00231 0.00223 -1.04897 D61 -3.09057 0.00008 0.00000 0.00376 0.00362 -3.08694 D62 -0.48131 -0.00007 0.00000 0.00730 0.00738 -0.47393 D63 1.64082 0.00020 0.00000 0.01323 0.01326 1.65408 D64 -2.60371 0.00008 0.00000 0.01260 0.01263 -2.59108 D65 1.67061 -0.00077 0.00000 -0.01015 -0.01013 1.66049 D66 -2.49045 -0.00050 0.00000 -0.00421 -0.00425 -2.49470 D67 -0.45179 -0.00062 0.00000 -0.00484 -0.00488 -0.45666 D68 -2.60437 -0.00066 0.00000 -0.01112 -0.01099 -2.61537 D69 -0.48225 -0.00039 0.00000 -0.00519 -0.00511 -0.48736 D70 1.55641 -0.00051 0.00000 -0.00582 -0.00574 1.55067 D71 -1.69623 -0.00222 0.00000 -0.04782 -0.04757 -1.74379 D72 -0.54406 0.00085 0.00000 -0.01263 -0.01283 -0.55689 D73 2.57657 -0.00250 0.00000 -0.09029 -0.09018 2.48638 D74 2.44643 -0.00148 0.00000 -0.02886 -0.02858 2.41785 D75 -2.68459 0.00158 0.00000 0.00633 0.00616 -2.67843 D76 0.43603 -0.00177 0.00000 -0.07132 -0.07119 0.36484 D77 0.42802 -0.00170 0.00000 -0.03417 -0.03400 0.39402 D78 1.58018 0.00136 0.00000 0.00102 0.00074 1.58092 D79 -1.58237 -0.00199 0.00000 -0.07664 -0.07661 -1.65899 D80 1.04949 0.00077 0.00000 0.00740 0.00739 1.05687 D81 -3.09866 0.00038 0.00000 0.00415 0.00416 -3.09450 D82 -1.07142 0.00037 0.00000 0.00421 0.00419 -1.06723 D83 -1.07153 0.00029 0.00000 0.00173 0.00173 -1.06980 D84 1.06350 -0.00010 0.00000 -0.00152 -0.00149 1.06201 D85 3.09075 -0.00010 0.00000 -0.00147 -0.00146 3.08928 D86 -3.11088 0.00042 0.00000 0.00237 0.00237 -3.10851 D87 -0.97585 0.00003 0.00000 -0.00088 -0.00085 -0.97670 D88 1.05140 0.00003 0.00000 -0.00083 -0.00083 1.05057 D89 -0.55102 0.00032 0.00000 0.00682 0.00685 -0.54417 D90 1.56784 -0.00053 0.00000 -0.00808 -0.00805 1.55979 D91 -2.68675 -0.00043 0.00000 -0.00609 -0.00601 -2.69276 D92 -2.68691 0.00054 0.00000 0.01033 0.01032 -2.67659 D93 -0.56805 -0.00031 0.00000 -0.00456 -0.00458 -0.57262 D94 1.46055 -0.00021 0.00000 -0.00258 -0.00255 1.45801 D95 1.56671 0.00055 0.00000 0.00954 0.00955 1.57627 D96 -2.59761 -0.00030 0.00000 -0.00536 -0.00535 -2.60295 D97 -0.56901 -0.00020 0.00000 -0.00337 -0.00331 -0.57232 D98 2.69205 -0.00208 0.00000 -0.04681 -0.04679 2.64526 D99 -0.44077 -0.00070 0.00000 -0.02689 -0.02681 -0.46758 D100 0.57382 -0.00116 0.00000 -0.03003 -0.03001 0.54381 D101 -2.55901 0.00021 0.00000 -0.01011 -0.01002 -2.56903 D102 -1.44840 -0.00154 0.00000 -0.03663 -0.03670 -1.48510 D103 1.70196 -0.00016 0.00000 -0.01672 -0.01672 1.68524 D104 0.02381 0.00042 0.00000 0.03925 0.03903 0.06284 D105 -2.06844 0.00176 0.00000 0.05144 0.05110 -2.01734 D106 1.09367 0.00506 0.00000 0.12783 0.12850 1.22217 D107 -3.12662 -0.00092 0.00000 0.01974 0.02067 -3.10594 D108 1.06432 0.00041 0.00000 0.03193 0.03274 1.09706 D109 -2.05676 0.00371 0.00000 0.10832 0.11014 -1.94662 Item Value Threshold Converged? Maximum Force 0.021037 0.000450 NO RMS Force 0.002007 0.000300 NO Maximum Displacement 0.295087 0.001800 NO RMS Displacement 0.065449 0.001200 NO Predicted change in Energy=-1.052581D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.447688 -1.504286 0.137214 2 6 0 1.412508 -0.881389 0.983404 3 6 0 0.657003 0.241303 0.439816 4 6 0 1.482287 1.359465 -0.151328 5 6 0 2.915908 0.916743 -0.482575 6 6 0 2.971159 -0.547431 -0.953636 7 1 0 3.298117 -1.869172 0.750837 8 1 0 0.990122 1.735549 -1.073699 9 1 0 3.339644 1.578364 -1.260145 10 1 0 4.012629 -0.813536 -1.210836 11 6 0 -2.352556 -1.500707 0.024498 12 6 0 -2.890765 -0.449816 -0.975809 13 6 0 -2.940854 0.956375 -0.351041 14 6 0 -1.547587 1.444418 0.090025 15 6 0 -0.679160 0.287216 0.514918 16 6 0 -1.456812 -0.874011 1.015154 17 1 0 -3.206040 -1.999673 0.529221 18 1 0 -2.253663 -0.435603 -1.878861 19 1 0 -3.373914 1.670869 -1.073939 20 1 0 -1.063615 1.976017 -0.757186 21 1 0 -1.630463 2.185092 0.906999 22 1 0 -3.623433 0.944495 0.520221 23 1 0 -3.903832 -0.740926 -1.306009 24 1 0 -1.824372 -2.312238 -0.519759 25 1 0 2.020017 -2.419079 -0.331439 26 1 0 2.377408 -0.669495 -1.878429 27 1 0 3.559369 1.036913 0.410790 28 1 0 1.493662 2.213805 0.553827 29 1 0 -1.437121 -1.172536 2.043255 30 1 0 1.206440 -1.222042 1.979957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475004 0.000000 3 C 2.518968 1.458325 0.000000 4 C 3.035840 2.512750 1.510242 0.000000 5 C 2.542587 2.764522 2.531733 1.536554 0.000000 6 C 1.542578 2.508595 2.814095 2.548861 1.539076 7 H 1.110363 2.141337 3.395043 3.812511 3.070621 8 H 3.753310 3.355361 2.152781 1.111050 2.174517 9 H 3.500132 3.846785 3.445891 2.174205 1.105401 10 H 2.177938 3.402929 3.885558 3.499589 2.174173 11 C 4.801568 3.934305 3.502075 4.787224 5.818754 12 C 5.554260 4.747939 3.881791 4.803837 5.985667 13 C 5.943873 4.910181 3.752513 4.445957 5.858372 14 C 4.965813 3.869065 2.535756 3.040658 4.530904 15 C 3.623439 2.441350 1.339059 2.503089 3.783623 16 C 4.051314 2.869505 2.458283 3.871356 4.956881 17 H 5.688912 4.773660 4.466886 5.807527 6.856198 18 H 5.225834 4.672483 3.782386 4.490430 5.522945 19 H 6.740886 5.801423 4.536894 4.952864 6.362411 20 H 5.024113 4.162404 2.720768 2.688646 4.127236 21 H 5.552962 4.320742 3.037940 3.389827 4.920276 22 H 6.557571 5.376718 4.338558 5.166387 6.615841 23 H 6.558004 5.790045 4.981355 5.895355 7.066454 24 H 4.397147 3.845026 3.687625 4.954910 5.735674 25 H 1.113276 2.112432 3.087114 3.820862 3.457335 26 H 2.182804 3.027544 3.027145 2.810836 2.180492 27 H 2.787180 2.935436 3.009579 2.175842 1.107513 28 H 3.861078 3.125915 2.145638 1.107822 2.186157 29 H 4.339907 3.054249 2.992543 4.444116 5.449198 30 H 2.239656 1.073139 2.194378 3.358965 3.682491 6 7 8 9 10 6 C 0.000000 7 H 2.181544 0.000000 8 H 3.025050 4.652934 0.000000 9 H 2.179159 3.991401 2.362144 0.000000 10 H 1.105270 2.339457 3.956285 2.485262 0.000000 11 C 5.496128 5.709066 4.780469 6.597888 6.520263 12 C 5.862779 6.580132 4.454962 6.558381 6.916962 13 C 6.129963 6.937046 4.072089 6.376362 7.226531 14 C 5.047352 5.907402 2.806951 5.072073 6.140569 15 C 4.022203 4.530386 2.721741 4.579159 5.118863 16 C 4.856925 4.865137 4.142535 5.847831 5.905376 17 H 6.516569 6.509240 5.842004 7.671386 7.519567 18 H 5.307289 6.308145 3.985515 5.976953 6.313122 19 H 6.722743 7.770308 4.364515 6.716777 7.794358 20 H 4.762960 6.007023 2.091851 4.449695 5.809962 21 H 5.666001 6.383756 3.315526 5.455877 6.732123 22 H 6.920026 7.475143 4.944819 7.214981 8.024754 23 H 6.886735 7.574407 5.489780 7.605864 7.917366 24 H 5.128344 5.296284 4.961130 6.507843 6.065828 25 H 2.189718 1.762742 4.344257 4.310854 2.705847 26 H 1.105750 3.033146 2.890743 2.522111 1.772111 27 H 2.172049 2.937553 3.048415 1.770161 2.501855 28 H 3.475610 4.468285 1.769498 2.664944 4.315556 29 H 5.367034 4.957633 4.905494 6.426304 6.357497 30 H 3.489313 2.510901 4.256636 4.784464 4.268809 11 12 13 14 15 11 C 0.000000 12 C 1.547468 0.000000 13 C 2.554286 1.539551 0.000000 14 C 3.053855 2.555045 1.540753 0.000000 15 C 2.497485 2.767071 2.512552 1.507918 0.000000 16 C 1.475298 2.489999 2.723817 2.497842 1.484394 17 H 1.110022 2.183248 3.095708 3.847743 3.408106 18 H 2.183347 1.105261 2.178088 2.812390 2.954946 19 H 3.508366 2.177238 1.104819 2.177513 3.420623 20 H 3.789460 3.044822 2.174546 1.111123 2.148978 21 H 3.858152 3.475064 2.193065 1.105853 2.158851 22 H 2.799979 2.172329 1.106867 2.178103 3.016752 23 H 2.180362 1.104574 2.172584 3.503789 3.843353 24 H 1.110755 2.194035 3.458154 3.815876 3.023116 25 H 4.482130 5.330008 6.000359 5.275608 3.914831 26 H 5.165714 5.349451 5.767172 4.873297 3.998251 27 H 6.445122 6.762932 6.545210 5.133220 4.305580 28 H 5.373191 5.353304 4.697323 3.171161 2.904206 29 H 2.240780 3.427850 3.539226 3.267378 2.245260 30 H 4.070371 5.110770 5.232504 4.273934 2.824833 16 17 18 19 20 16 C 0.000000 17 H 2.136129 0.000000 18 H 3.033562 3.025260 0.000000 19 H 3.809987 4.008888 2.517952 0.000000 20 H 3.379121 4.695843 2.913808 2.351792 0.000000 21 H 3.065936 4.487473 3.875233 2.688524 1.770463 22 H 2.871615 2.973622 3.088128 1.769527 3.041131 23 H 3.375414 2.332259 1.773257 2.480206 3.968604 24 H 2.135312 1.762686 2.356524 4.309679 4.361680 25 H 4.035950 5.313032 4.959137 6.809807 5.385807 26 H 4.807899 6.224230 4.636974 6.261166 4.482919 27 H 5.401755 7.416579 6.418890 7.118759 4.859843 28 H 4.295664 6.311989 5.194206 5.161172 2.883569 29 H 1.070746 2.470937 4.073427 4.642522 4.230291 30 H 2.853924 4.709493 5.242259 6.218911 4.782540 21 22 23 24 25 21 H 0.000000 22 H 2.379203 0.000000 23 H 4.315923 2.500877 0.000000 24 H 4.722204 3.863223 2.722382 0.000000 25 H 6.004841 6.624763 6.233617 3.850482 0.000000 26 H 5.654229 6.660975 6.307673 4.711639 2.362615 27 H 5.338436 7.184231 7.861774 6.408386 3.855436 28 H 3.144156 5.272281 6.428248 5.713756 4.745983 29 H 3.549947 3.403147 4.181928 2.831594 4.375483 30 H 4.561559 5.491119 6.094582 4.077123 2.727152 26 27 28 29 30 26 H 0.000000 27 H 3.090208 0.000000 28 H 3.874312 2.381738 0.000000 29 H 5.493932 5.701888 4.719660 0.000000 30 H 4.069843 3.619591 3.731137 2.644782 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.473428 -1.423692 0.097530 2 6 0 -1.416006 -0.999223 -0.839124 3 6 0 -0.644676 0.195840 -0.517274 4 6 0 -1.454362 1.423211 -0.172600 5 6 0 -2.900394 1.079918 0.217449 6 6 0 -2.990547 -0.260366 0.968626 7 1 0 -3.323648 -1.888428 -0.444736 8 1 0 -0.965750 1.966422 0.664427 9 1 0 -3.319998 1.889999 0.841638 10 1 0 -4.040117 -0.452065 1.257201 11 6 0 2.324248 -1.480710 0.282228 12 6 0 2.871480 -0.261553 1.062516 13 6 0 2.957135 0.991477 0.172124 14 6 0 1.579257 1.406197 -0.378673 15 6 0 0.692936 0.202839 -0.579119 16 6 0 1.453061 -1.047857 -0.826905 17 1 0 3.173501 -2.084637 -0.100119 18 1 0 2.224113 -0.057282 1.934750 19 1 0 3.395804 1.827713 0.745625 20 1 0 1.096004 2.103736 0.338613 21 1 0 1.686645 1.968330 -1.324922 22 1 0 3.649638 0.795021 -0.668708 23 1 0 3.874522 -0.498742 1.459669 24 1 0 1.773493 -2.158745 0.968313 25 1 0 -2.069758 -2.234441 0.744925 26 1 0 -2.410382 -0.206579 1.908412 27 1 0 -3.530666 1.031375 -0.691938 28 1 0 -1.440252 2.120562 -1.033281 29 1 0 1.439605 -1.544222 -1.775554 30 1 0 -1.204983 -1.534506 -1.744976 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8171567 0.5783163 0.5068674 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 407.7360646110 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= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\product opt TS pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 -0.005633 0.003871 0.004602 Ang= -0.94 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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) = 0.138065061835 A.U. after 22 cycles NFock= 21 Conv=0.33D-08 -V/T= 1.0032 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 0.006790198 0.001914842 0.003651578 2 6 -0.039932551 0.006043842 -0.012031170 3 6 0.026900404 -0.007759156 0.002461501 4 6 -0.000371511 -0.001728516 -0.006703268 5 6 0.000934616 -0.000950542 -0.000417633 6 6 0.000680094 0.001039812 0.001160815 7 1 -0.000154625 0.000167175 0.000505761 8 1 0.000329192 0.000059238 0.000223474 9 1 0.000162329 -0.000157255 0.000166944 10 1 -0.000360038 -0.000216008 -0.000723398 11 6 0.003614845 -0.005013454 0.001056157 12 6 -0.000699389 0.000600919 0.001113858 13 6 -0.000456048 -0.000423250 -0.000383913 14 6 0.002353784 -0.000296873 0.003110563 15 6 -0.021688174 0.007017728 0.012361208 16 6 0.029449856 -0.005996363 -0.006602347 17 1 0.000940794 -0.000167234 0.001109913 18 1 0.000436180 0.000406031 0.000202316 19 1 -0.000078349 0.000061535 0.000054679 20 1 0.000550437 -0.000300962 0.000877532 21 1 -0.001129011 0.000203953 0.000186684 22 1 0.000139675 -0.000121333 0.000109787 23 1 0.000244515 -0.000449497 -0.000633790 24 1 0.000205352 -0.000467900 -0.002061540 25 1 -0.000382704 -0.000107003 -0.000705741 26 1 -0.000439110 0.000614164 0.000468187 27 1 -0.000257834 -0.000228286 0.000010992 28 1 0.000616742 -0.000614927 0.000183017 29 1 -0.009361417 0.009199741 0.001938647 30 1 0.000961750 -0.002330422 -0.000690812 ------------------------------------------------------------------- Cartesian Forces: Max 0.039932551 RMS 0.007114195 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016456172 RMS 0.002338220 Search for a saddle point. Step number 8 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02021 -0.00058 0.00071 0.00082 0.00242 Eigenvalues --- 0.00353 0.00699 0.00893 0.00927 0.01297 Eigenvalues --- 0.01672 0.01776 0.02419 0.02531 0.02882 Eigenvalues --- 0.02961 0.03049 0.03059 0.03099 0.03111 Eigenvalues --- 0.03217 0.03399 0.03427 0.03510 0.03754 Eigenvalues --- 0.03825 0.04212 0.04356 0.04510 0.04808 Eigenvalues --- 0.04945 0.05488 0.05739 0.06422 0.06482 Eigenvalues --- 0.06509 0.06657 0.06702 0.07039 0.07074 Eigenvalues --- 0.07181 0.07306 0.07619 0.08457 0.09136 Eigenvalues --- 0.09203 0.09572 0.09587 0.10746 0.13758 Eigenvalues --- 0.13987 0.16239 0.16259 0.21202 0.23614 Eigenvalues --- 0.24180 0.24474 0.24705 0.25017 0.25250 Eigenvalues --- 0.25398 0.25406 0.25431 0.25431 0.25457 Eigenvalues --- 0.25466 0.25972 0.26044 0.26486 0.27210 Eigenvalues --- 0.27410 0.27503 0.31038 0.31401 0.32222 Eigenvalues --- 0.33844 0.33957 0.34581 0.34763 0.38389 Eigenvalues --- 0.39141 0.45367 0.45432 0.58425 Eigenvectors required to have negative eigenvalues: D24 R6 D23 D20 D37 1 0.31621 0.27692 0.24342 0.24079 -0.19140 D106 D3 D105 D19 D109 1 0.18136 -0.17429 0.16992 0.16799 0.16577 RFO step: Lambda0=8.234094285D-04 Lambda=-2.68177291D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.333 Iteration 1 RMS(Cart)= 0.05040103 RMS(Int)= 0.00419191 Iteration 2 RMS(Cart)= 0.00845956 RMS(Int)= 0.00031178 Iteration 3 RMS(Cart)= 0.00001560 RMS(Int)= 0.00031163 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00031163 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78735 0.00302 0.00000 0.00762 0.00749 2.79485 R2 2.91505 -0.00110 0.00000 -0.00029 -0.00033 2.91472 R3 2.09828 0.00011 0.00000 -0.00020 -0.00020 2.09809 R4 2.10379 0.00053 0.00000 -0.00059 -0.00059 2.10320 R5 2.75583 -0.01247 0.00000 -0.01260 -0.01213 2.74371 R6 5.42258 -0.01646 0.00000 -0.26562 -0.26660 5.15598 R7 2.02794 -0.00009 0.00000 0.00102 0.00102 2.02896 R8 2.85394 0.00206 0.00000 -0.00888 -0.00882 2.84512 R9 2.53046 0.01268 0.00000 0.00986 0.01083 2.54128 R10 2.90367 -0.00133 0.00000 0.00040 0.00056 2.90422 R11 2.09958 -0.00031 0.00000 -0.00219 -0.00219 2.09739 R12 2.09348 -0.00035 0.00000 -0.00005 -0.00005 2.09342 R13 2.90843 -0.00319 0.00000 -0.00154 -0.00149 2.90694 R14 2.08890 -0.00015 0.00000 -0.00024 -0.00024 2.08866 R15 2.09290 -0.00017 0.00000 -0.00029 -0.00029 2.09261 R16 2.08866 -0.00012 0.00000 0.00020 0.00020 2.08886 R17 2.08956 -0.00022 0.00000 0.00021 0.00021 2.08977 R18 2.92429 -0.00005 0.00000 0.00246 0.00246 2.92675 R19 2.78791 -0.00148 0.00000 0.00451 0.00420 2.79210 R20 2.09764 -0.00014 0.00000 -0.00035 -0.00035 2.09728 R21 2.09902 0.00145 0.00000 -0.00122 -0.00122 2.09780 R22 2.90933 0.00099 0.00000 0.00350 0.00377 2.91310 R23 2.08864 0.00009 0.00000 -0.00013 -0.00013 2.08851 R24 2.08734 0.00008 0.00000 0.00014 0.00014 2.08748 R25 2.91160 -0.00010 0.00000 0.00305 0.00333 2.91493 R26 2.08780 0.00003 0.00000 -0.00028 -0.00028 2.08752 R27 2.09168 0.00000 0.00000 -0.00051 -0.00051 2.09117 R28 2.84955 -0.00337 0.00000 -0.01304 -0.01308 2.83647 R29 2.09972 -0.00057 0.00000 -0.00213 -0.00213 2.09759 R30 2.08976 0.00036 0.00000 -0.00020 -0.00020 2.08956 R31 2.80510 -0.00474 0.00000 -0.01421 -0.01408 2.79102 R32 2.02342 -0.00088 0.00000 -0.00040 -0.00040 2.02301 A1 1.96264 0.00219 0.00000 0.00460 0.00426 1.96690 A2 1.93827 0.00005 0.00000 -0.00279 -0.00271 1.93556 A3 1.89537 -0.00160 0.00000 -0.00050 -0.00037 1.89500 A4 1.91212 -0.00086 0.00000 -0.00209 -0.00192 1.91020 A5 1.92024 -0.00049 0.00000 -0.00124 -0.00120 1.91904 A6 1.83054 0.00058 0.00000 0.00181 0.00175 1.83229 A7 2.06559 -0.00166 0.00000 -0.01150 -0.01106 2.05453 A8 2.35916 0.00092 0.00000 -0.01459 -0.01485 2.34432 A9 2.13348 -0.00066 0.00000 -0.00923 -0.00963 2.12385 A10 1.02876 0.00540 0.00000 0.05560 0.05536 1.08412 A11 2.08409 0.00229 0.00000 0.02045 0.01975 2.10383 A12 1.36794 -0.00166 0.00000 -0.00068 -0.00050 1.36744 A13 2.01838 0.00321 0.00000 0.02949 0.02911 2.04750 A14 2.12050 -0.00412 0.00000 -0.05618 -0.05596 2.06453 A15 2.14342 0.00095 0.00000 0.02755 0.02750 2.17093 A16 1.96157 0.00019 0.00000 -0.00924 -0.00916 1.95241 A17 1.91081 0.00069 0.00000 0.00276 0.00273 1.91355 A18 1.90439 -0.00052 0.00000 0.00388 0.00384 1.90822 A19 1.90907 0.00009 0.00000 0.00266 0.00268 1.91175 A20 1.92820 -0.00069 0.00000 -0.00017 -0.00022 1.92797 A21 1.84620 0.00025 0.00000 0.00077 0.00077 1.84697 A22 1.95366 -0.00109 0.00000 -0.00180 -0.00167 1.95200 A23 1.91436 0.00121 0.00000 0.00138 0.00136 1.91571 A24 1.91444 -0.00046 0.00000 -0.00046 -0.00051 1.91393 A25 1.91808 -0.00017 0.00000 -0.00016 -0.00021 1.91788 A26 1.90631 0.00071 0.00000 0.00098 0.00094 1.90725 A27 1.85433 -0.00014 0.00000 0.00017 0.00019 1.85452 A28 1.94066 -0.00041 0.00000 0.00486 0.00482 1.94548 A29 1.91238 0.00105 0.00000 -0.00084 -0.00082 1.91156 A30 1.91850 -0.00062 0.00000 -0.00169 -0.00169 1.91681 A31 1.91144 -0.00053 0.00000 -0.00148 -0.00144 1.91000 A32 1.91954 0.00061 0.00000 -0.00101 -0.00102 1.91852 A33 1.85957 -0.00008 0.00000 -0.00008 -0.00009 1.85947 A34 1.93559 -0.00125 0.00000 -0.00434 -0.00507 1.93052 A35 1.90897 -0.00004 0.00000 -0.00218 -0.00197 1.90700 A36 1.92283 0.00074 0.00000 0.00287 0.00310 1.92593 A37 1.93100 -0.00012 0.00000 -0.00222 -0.00204 1.92896 A38 1.92908 0.00080 0.00000 0.00489 0.00512 1.93420 A39 1.83382 -0.00005 0.00000 0.00127 0.00116 1.83498 A40 1.94902 0.00016 0.00000 0.00574 0.00568 1.95470 A41 1.91389 0.00006 0.00000 -0.00075 -0.00074 1.91316 A42 1.91054 -0.00021 0.00000 -0.00221 -0.00219 1.90835 A43 1.91620 0.00007 0.00000 -0.00112 -0.00112 1.91508 A44 1.90942 -0.00007 0.00000 -0.00203 -0.00201 1.90742 A45 1.86274 -0.00001 0.00000 0.00010 0.00008 1.86282 A46 1.95635 -0.00069 0.00000 0.00014 0.00045 1.95680 A47 1.91549 0.00001 0.00000 -0.00078 -0.00088 1.91461 A48 1.90677 0.00043 0.00000 0.00002 -0.00007 1.90671 A49 1.91443 0.00012 0.00000 -0.00029 -0.00038 1.91405 A50 1.91316 0.00025 0.00000 0.00008 -0.00002 1.91314 A51 1.85486 -0.00008 0.00000 0.00087 0.00092 1.85578 A52 1.93731 -0.00195 0.00000 -0.01609 -0.01611 1.92120 A53 1.90408 -0.00010 0.00000 0.00178 0.00176 1.90584 A54 1.93464 0.00105 0.00000 0.00449 0.00454 1.93918 A55 1.90833 0.00027 0.00000 0.00381 0.00379 1.91211 A56 1.92729 0.00099 0.00000 0.00732 0.00733 1.93462 A57 1.84991 -0.00019 0.00000 -0.00053 -0.00055 1.84935 A58 2.19589 0.00180 0.00000 0.02756 0.02763 2.22352 A59 2.11161 -0.00446 0.00000 -0.05444 -0.05435 2.05725 A60 1.97533 0.00262 0.00000 0.02617 0.02566 2.00099 A61 2.21255 -0.00377 0.00000 -0.03286 -0.03318 2.17937 A62 1.01741 0.00307 0.00000 0.05423 0.05415 1.07156 A63 1.56231 0.00234 0.00000 0.01658 0.01708 1.57940 A64 2.00877 -0.00046 0.00000 -0.00898 -0.00772 2.00105 A65 2.13825 -0.00001 0.00000 -0.00221 -0.00251 2.13574 A66 2.13181 0.00024 0.00000 0.00716 0.00525 2.13706 D1 0.40778 -0.00329 0.00000 -0.02718 -0.02692 0.38086 D2 1.68572 0.00326 0.00000 0.03899 0.03860 1.72431 D3 -2.72555 0.00049 0.00000 0.01210 0.01200 -2.71355 D4 2.55755 -0.00278 0.00000 -0.02862 -0.02834 2.52921 D5 -2.44770 0.00378 0.00000 0.03754 0.03717 -2.41052 D6 -0.57578 0.00100 0.00000 0.01065 0.01058 -0.56520 D7 -1.72150 -0.00299 0.00000 -0.02827 -0.02794 -1.74944 D8 -0.44356 0.00357 0.00000 0.03790 0.03758 -0.40598 D9 1.42835 0.00079 0.00000 0.01101 0.01099 1.43934 D10 0.53663 0.00162 0.00000 0.00772 0.00768 0.54432 D11 2.65209 0.00139 0.00000 0.00847 0.00847 2.66056 D12 -1.59317 0.00154 0.00000 0.00690 0.00690 -1.58627 D13 -1.62771 0.00064 0.00000 0.00962 0.00959 -1.61811 D14 0.48775 0.00041 0.00000 0.01037 0.01038 0.49813 D15 2.52567 0.00057 0.00000 0.00879 0.00881 2.53448 D16 2.65175 0.00071 0.00000 0.00932 0.00925 2.66099 D17 -1.51598 0.00048 0.00000 0.01007 0.01003 -1.50595 D18 0.52194 0.00064 0.00000 0.00850 0.00847 0.53041 D19 -0.88748 0.00437 0.00000 0.02553 0.02562 -0.86186 D20 2.29802 0.00342 0.00000 0.00341 0.00376 2.30178 D21 -3.12163 0.00155 0.00000 0.02700 0.02673 -3.09490 D22 0.06387 0.00060 0.00000 0.00487 0.00487 0.06873 D23 2.24609 0.00069 0.00000 -0.01274 -0.01297 2.23312 D24 -0.85159 -0.00026 0.00000 -0.03487 -0.03483 -0.88642 D25 -0.07782 0.00025 0.00000 -0.00481 -0.00506 -0.08288 D26 -1.80998 -0.00304 0.00000 -0.04490 -0.04410 -1.85409 D27 2.22002 0.00010 0.00000 -0.01295 -0.01324 2.20678 D28 1.67443 0.00232 0.00000 0.03511 0.03402 1.70845 D29 -0.05774 -0.00097 0.00000 -0.00498 -0.00503 -0.06276 D30 -2.31092 0.00218 0.00000 0.02697 0.02584 -2.28508 D31 -2.24977 0.00261 0.00000 0.01605 0.01579 -2.23398 D32 2.30125 -0.00068 0.00000 -0.02403 -0.02325 2.27800 D33 0.04807 0.00246 0.00000 0.00791 0.00761 0.05568 D34 0.32586 -0.00109 0.00000 -0.01015 -0.01067 0.31519 D35 2.45107 -0.00035 0.00000 -0.01102 -0.01149 2.43958 D36 -1.81918 0.00004 0.00000 -0.00643 -0.00690 -1.82608 D37 -2.86028 -0.00027 0.00000 0.00997 0.01035 -2.84992 D38 -0.73506 0.00047 0.00000 0.00910 0.00953 -0.72553 D39 1.27787 0.00087 0.00000 0.01369 0.01412 1.29199 D40 3.04882 0.00065 0.00000 0.02621 0.02631 3.07513 D41 -0.12360 -0.00108 0.00000 -0.00411 -0.00360 -0.12720 D42 -0.04568 -0.00041 0.00000 0.00265 0.00295 -0.04273 D43 3.06509 -0.00214 0.00000 -0.02768 -0.02696 3.03812 D44 0.60130 0.00106 0.00000 0.00485 0.00487 0.60617 D45 2.73515 0.00095 0.00000 0.00440 0.00443 2.73957 D46 -1.51765 0.00121 0.00000 0.00513 0.00514 -1.51251 D47 -1.52490 -0.00002 0.00000 0.00566 0.00565 -1.51925 D48 0.60894 -0.00013 0.00000 0.00521 0.00520 0.61415 D49 2.63933 0.00014 0.00000 0.00594 0.00592 2.64525 D50 2.73290 0.00002 0.00000 0.00326 0.00326 2.73616 D51 -1.41644 -0.00009 0.00000 0.00280 0.00282 -1.41362 D52 0.61395 0.00017 0.00000 0.00354 0.00353 0.61749 D53 -1.05659 0.00146 0.00000 -0.00039 -0.00035 -1.05694 D54 3.11059 0.00076 0.00000 -0.00151 -0.00150 3.10910 D55 1.07261 0.00082 0.00000 0.00004 0.00005 1.07266 D56 3.09488 0.00078 0.00000 -0.00081 -0.00080 3.09408 D57 0.97888 0.00009 0.00000 -0.00193 -0.00194 0.97693 D58 -1.05910 0.00014 0.00000 -0.00038 -0.00040 -1.05950 D59 1.06704 0.00064 0.00000 -0.00149 -0.00145 1.06559 D60 -1.04897 -0.00006 0.00000 -0.00260 -0.00259 -1.05156 D61 -3.08694 0.00000 0.00000 -0.00105 -0.00105 -3.08800 D62 -0.47393 -0.00008 0.00000 -0.00127 -0.00126 -0.47518 D63 1.65408 0.00015 0.00000 0.00062 0.00063 1.65470 D64 -2.59108 0.00005 0.00000 -0.00097 -0.00096 -2.59203 D65 1.66049 -0.00109 0.00000 -0.00838 -0.00843 1.65206 D66 -2.49470 -0.00086 0.00000 -0.00649 -0.00654 -2.50124 D67 -0.45666 -0.00096 0.00000 -0.00808 -0.00813 -0.46479 D68 -2.61537 -0.00076 0.00000 -0.00649 -0.00643 -2.62179 D69 -0.48736 -0.00052 0.00000 -0.00460 -0.00454 -0.49190 D70 1.55067 -0.00063 0.00000 -0.00619 -0.00613 1.54454 D71 -1.74379 -0.00300 0.00000 -0.04560 -0.04523 -1.78902 D72 -0.55689 -0.00016 0.00000 0.01077 0.01056 -0.54633 D73 2.48638 -0.00272 0.00000 -0.03420 -0.03435 2.45203 D74 2.41785 -0.00201 0.00000 -0.03840 -0.03797 2.37988 D75 -2.67843 0.00082 0.00000 0.01798 0.01782 -2.66061 D76 0.36484 -0.00173 0.00000 -0.02700 -0.02709 0.33775 D77 0.39402 -0.00236 0.00000 -0.04156 -0.04125 0.35277 D78 1.58092 0.00048 0.00000 0.01481 0.01454 1.59546 D79 -1.65899 -0.00208 0.00000 -0.03016 -0.03037 -1.68936 D80 1.05687 0.00043 0.00000 0.00240 0.00240 1.05927 D81 -3.09450 0.00011 0.00000 0.00157 0.00160 -3.09290 D82 -1.06723 0.00027 0.00000 0.00219 0.00217 -1.06506 D83 -1.06980 0.00020 0.00000 0.00028 0.00029 -1.06951 D84 1.06201 -0.00012 0.00000 -0.00055 -0.00051 1.06149 D85 3.08928 0.00004 0.00000 0.00007 0.00006 3.08934 D86 -3.10851 0.00021 0.00000 0.00199 0.00199 -3.10652 D87 -0.97670 -0.00010 0.00000 0.00117 0.00119 -0.97551 D88 1.05057 0.00006 0.00000 0.00179 0.00176 1.05233 D89 -0.54417 0.00009 0.00000 0.00037 0.00037 -0.54380 D90 1.55979 -0.00086 0.00000 -0.00385 -0.00386 1.55594 D91 -2.69276 -0.00055 0.00000 -0.00085 -0.00085 -2.69361 D92 -2.67659 0.00047 0.00000 0.00148 0.00146 -2.67513 D93 -0.57262 -0.00049 0.00000 -0.00275 -0.00277 -0.57539 D94 1.45801 -0.00017 0.00000 0.00026 0.00023 1.45824 D95 1.57627 0.00035 0.00000 0.00055 0.00057 1.57684 D96 -2.60295 -0.00061 0.00000 -0.00368 -0.00365 -2.60661 D97 -0.57232 -0.00029 0.00000 -0.00067 -0.00065 -0.57297 D98 2.64526 -0.00316 0.00000 -0.03574 -0.03616 2.60911 D99 -0.46758 -0.00144 0.00000 -0.00620 -0.00583 -0.47341 D100 0.54381 -0.00198 0.00000 -0.03026 -0.03065 0.51316 D101 -2.56903 -0.00026 0.00000 -0.00072 -0.00033 -2.56936 D102 -1.48510 -0.00249 0.00000 -0.03607 -0.03650 -1.52160 D103 1.68524 -0.00076 0.00000 -0.00654 -0.00617 1.67907 D104 0.06284 0.00049 0.00000 0.00493 0.00492 0.06776 D105 -2.01734 0.00418 0.00000 0.02969 0.02930 -1.98804 D106 1.22217 0.00674 0.00000 0.07506 0.07474 1.29690 D107 -3.10594 -0.00103 0.00000 -0.02157 -0.02097 -3.12691 D108 1.09706 0.00266 0.00000 0.00318 0.00341 1.10047 D109 -1.94662 0.00522 0.00000 0.04855 0.04884 -1.89777 Item Value Threshold Converged? Maximum Force 0.016456 0.000450 NO RMS Force 0.002338 0.000300 NO Maximum Displacement 0.257943 0.001800 NO RMS Displacement 0.057309 0.001200 NO Predicted change in Energy=-9.390943D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.357533 -1.513038 0.130258 2 6 0 1.338000 -0.859193 0.979017 3 6 0 0.656152 0.304052 0.440522 4 6 0 1.510469 1.391576 -0.154618 5 6 0 2.925052 0.890983 -0.486674 6 6 0 2.918107 -0.573608 -0.957050 7 1 0 3.193511 -1.905428 0.746574 8 1 0 1.029299 1.782069 -1.075408 9 1 0 3.375834 1.533622 -1.264773 10 1 0 3.947577 -0.881512 -1.216371 11 6 0 -2.250888 -1.508260 0.011906 12 6 0 -2.829377 -0.467551 -0.978530 13 6 0 -2.950853 0.930782 -0.341133 14 6 0 -1.584094 1.482224 0.114102 15 6 0 -0.684910 0.353674 0.527412 16 6 0 -1.390161 -0.848720 1.015507 17 1 0 -3.085950 -2.045097 0.508102 18 1 0 -2.187752 -0.413599 -1.876781 19 1 0 -3.412429 1.629558 -1.061519 20 1 0 -1.118125 2.040534 -0.724499 21 1 0 -1.702982 2.211958 0.936313 22 1 0 -3.637496 0.878410 0.525088 23 1 0 -3.825871 -0.801122 -1.319078 24 1 0 -1.687875 -2.291987 -0.536848 25 1 0 1.901981 -2.411806 -0.342376 26 1 0 2.318513 -0.669735 -1.881264 27 1 0 3.572762 0.985014 0.406565 28 1 0 1.557249 2.246938 0.547787 29 1 0 -1.386692 -1.137790 2.046267 30 1 0 1.133189 -1.198258 1.976950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478970 0.000000 3 C 2.508541 1.451907 0.000000 4 C 3.038990 2.526032 1.505575 0.000000 5 C 2.545978 2.780306 2.520335 1.536848 0.000000 6 C 1.542404 2.515284 2.799988 2.547016 1.538287 7 H 1.110259 2.142792 3.378411 3.809858 3.068043 8 H 3.751741 3.360390 2.149841 1.109893 2.175895 9 H 3.502169 3.861726 3.437520 2.175364 1.105272 10 H 2.177263 3.410296 3.870960 3.497677 2.172499 11 C 4.609942 3.773156 3.452400 4.752324 5.726718 12 C 5.406153 4.620867 3.841613 4.792645 5.933042 13 C 5.862886 4.831260 3.743563 4.488932 5.877843 14 C 4.950584 3.843039 2.552125 3.107530 4.587254 15 C 3.591491 2.401491 1.344790 2.522319 3.787994 16 C 3.907709 2.728425 2.418034 3.847307 4.889190 17 H 5.482459 4.604288 4.418868 5.777282 6.763305 18 H 5.088868 4.559064 3.738008 4.461092 5.456656 19 H 6.677477 5.737965 4.535024 5.011389 6.406216 20 H 5.043678 4.164485 2.742390 2.766842 4.210143 21 H 5.568941 4.322195 3.074317 3.491335 5.018821 22 H 6.466474 5.289696 4.332719 5.217939 6.640095 23 H 6.390765 5.652449 4.940256 5.885611 7.009357 24 H 4.173381 3.675141 3.631684 4.893275 5.604722 25 H 1.112966 2.115363 3.088835 3.828087 3.460623 26 H 2.181491 3.029605 3.017018 2.807712 2.179131 27 H 2.791665 2.953466 2.995242 2.175609 1.107360 28 H 3.866809 3.143578 2.144362 1.107793 2.186232 29 H 4.222692 2.939488 2.971622 4.431154 5.396559 30 H 2.237941 1.073678 2.201161 3.375376 3.693934 6 7 8 9 10 6 C 0.000000 7 H 2.179892 0.000000 8 H 3.021724 4.647695 0.000000 9 H 2.178216 3.988211 2.367237 0.000000 10 H 1.105378 2.338841 3.953591 2.482359 0.000000 11 C 5.341437 5.508081 4.771597 6.522496 6.349995 12 C 5.748502 6.427959 4.467612 6.526199 6.793750 13 C 6.089929 6.854226 4.135875 6.422110 7.186014 14 C 5.063953 5.890817 2.886982 5.148284 6.160908 15 C 4.005647 4.493743 2.747336 4.592804 5.101608 16 C 4.746350 4.711582 4.140864 5.795682 5.785654 17 H 6.353003 6.285540 5.838662 7.596379 7.334728 18 H 5.190501 6.169728 3.976503 5.926189 6.188485 19 H 6.703770 7.707384 4.444367 6.791983 7.778119 20 H 4.814456 6.027013 2.191203 4.554615 5.868699 21 H 5.718274 6.400353 3.420115 5.576674 6.792085 22 H 6.876120 7.379802 5.015692 7.267717 7.978931 23 H 6.757519 7.399874 5.504991 7.570901 7.774542 24 H 4.934011 5.062068 4.926562 6.387982 5.848889 25 H 2.188449 1.763599 4.345974 4.311550 2.700024 26 H 1.105860 3.032837 2.884929 2.520471 1.772225 27 H 2.171940 2.934978 3.049712 1.770063 2.501665 28 H 3.474471 4.467552 1.769066 2.664853 4.314293 29 H 5.279158 4.822524 4.909933 6.386007 6.258188 30 H 3.490627 2.501768 4.267321 4.795977 4.268303 11 12 13 14 15 11 C 0.000000 12 C 1.548770 0.000000 13 C 2.561936 1.541547 0.000000 14 C 3.065625 2.558553 1.542517 0.000000 15 C 2.486932 2.746090 2.494378 1.500994 0.000000 16 C 1.477518 2.488537 2.728161 2.506679 1.476945 17 H 1.109835 2.182787 3.097630 3.853933 3.394034 18 H 2.183897 1.105191 2.178967 2.814633 2.937241 19 H 3.513876 2.178234 1.104670 2.178669 3.404694 20 H 3.797287 3.046869 2.176560 1.109995 2.144867 21 H 3.872306 3.480683 2.197831 1.105747 2.157983 22 H 2.807532 2.173830 1.106599 2.179441 2.998853 23 H 2.179939 1.104646 2.172907 3.506171 3.822135 24 H 1.110109 2.196971 3.466939 3.831341 3.022931 25 H 4.264766 5.154665 5.892614 5.246385 3.885411 26 H 5.016636 5.230352 5.718381 4.882904 3.983671 27 H 6.347210 6.709383 6.566548 5.189019 4.305922 28 H 5.374997 5.379645 4.779690 3.262041 2.934645 29 H 2.241140 3.417596 3.524950 3.261396 2.241402 30 H 3.925490 4.997072 5.156134 4.247213 2.795557 16 17 18 19 20 16 C 0.000000 17 H 2.136464 0.000000 18 H 3.031635 3.025923 0.000000 19 H 3.813852 4.009163 2.517732 0.000000 20 H 3.383699 4.699365 2.914554 2.355061 0.000000 21 H 3.077641 4.496497 3.878408 2.693089 1.769108 22 H 2.876457 2.975128 3.088692 1.769803 3.042900 23 H 3.374202 2.330996 1.773314 2.479007 3.969941 24 H 2.140434 1.762807 2.360855 4.316003 4.373851 25 H 3.889124 5.073189 4.803451 6.715113 5.393551 26 H 4.709308 6.067035 4.513540 6.229159 4.527046 27 H 5.325786 7.316442 6.352425 7.166840 4.939418 28 H 4.299894 6.323167 5.194422 5.260106 2.969670 29 H 1.070533 2.465084 4.068962 4.628192 4.225047 30 H 2.722837 4.547063 5.147385 6.155605 4.780797 21 22 23 24 25 21 H 0.000000 22 H 2.385331 0.000000 23 H 4.321122 2.501452 0.000000 24 H 4.738771 3.870420 2.721322 0.000000 25 H 6.000833 6.501063 6.029638 3.597116 0.000000 26 H 5.693445 6.607672 6.171448 4.526621 2.361458 27 H 5.442380 7.212021 7.804351 6.269216 3.858861 28 H 3.283487 5.372036 6.461721 5.684110 4.755536 29 H 3.543000 3.383070 4.169950 2.845236 4.259590 30 H 4.555915 5.401841 5.967729 3.933678 2.728189 26 27 28 29 30 26 H 0.000000 27 H 3.089579 0.000000 28 H 3.871278 2.382161 0.000000 29 H 5.419698 5.638360 4.729547 0.000000 30 H 4.070645 3.631020 3.753893 2.521559 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.387378 -1.436814 0.061295 2 6 0 -1.340658 -0.958540 -0.867675 3 6 0 -0.640528 0.265942 -0.523442 4 6 0 -1.478565 1.456177 -0.139005 5 6 0 -2.908995 1.048196 0.247418 6 6 0 -2.942491 -0.313975 0.961347 7 1 0 -3.222825 -1.912259 -0.494274 8 1 0 -1.002373 1.989000 0.710232 9 1 0 -3.356527 1.823520 0.895657 10 1 0 -3.982469 -0.552299 1.250325 11 6 0 2.217677 -1.503725 0.262693 12 6 0 2.804959 -0.320439 1.071163 13 6 0 2.967803 0.945287 0.206417 14 6 0 1.620919 1.437710 -0.361721 15 6 0 0.702462 0.273188 -0.592605 16 6 0 1.387271 -1.008879 -0.854721 17 1 0 3.047564 -2.134191 -0.118797 18 1 0 2.151427 -0.100584 1.934880 19 1 0 3.434430 1.747823 0.805158 20 1 0 1.155379 2.140640 0.360258 21 1 0 1.768666 2.013244 -1.294249 22 1 0 3.665896 0.731577 -0.625181 23 1 0 3.788397 -0.610527 1.482189 24 1 0 1.628810 -2.170444 0.926819 25 1 0 -1.959551 -2.250204 0.689032 26 1 0 -2.359078 -0.262251 1.899366 27 1 0 -3.541016 1.000674 -0.660623 28 1 0 -1.495342 2.179289 -0.978071 29 1 0 1.392556 -1.470170 -1.820756 30 1 0 -1.128802 -1.467605 -1.788953 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7976558 0.5926574 0.5178546 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 408.9043525067 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= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\product opt TS pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999882 -0.015259 0.001482 0.001026 Ang= -1.76 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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) = 0.128655797929 A.U. after 20 cycles NFock= 19 Conv=0.75D-08 -V/T= 1.0030 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 0.005426707 0.000349110 0.003977722 2 6 -0.035067348 0.001363280 -0.011098669 3 6 0.013504497 -0.002333729 0.001776529 4 6 -0.000434157 -0.001780441 -0.005461385 5 6 0.000927114 -0.000620131 -0.000291829 6 6 0.000651791 0.000655149 0.000960154 7 1 -0.000244105 0.000116315 0.000561787 8 1 0.000105785 0.000080198 0.000040726 9 1 0.000140787 -0.000072233 0.000145637 10 1 -0.000352540 -0.000327260 -0.000726421 11 6 0.003141996 -0.004381966 0.000771877 12 6 -0.000997525 0.000609648 0.001235099 13 6 -0.000404385 -0.000510415 -0.000660475 14 6 0.001282462 -0.000079031 0.001734536 15 6 -0.010313463 0.009401771 0.010502541 16 6 0.030149530 -0.008772603 -0.004647286 17 1 0.000949744 -0.000235947 0.001083386 18 1 0.000421448 0.000427047 0.000284560 19 1 -0.000111927 -0.000017014 0.000058574 20 1 0.000690544 0.000049341 0.000712817 21 1 -0.001277298 -0.000119073 0.000198036 22 1 0.000214446 -0.000146970 0.000122091 23 1 0.000297096 -0.000330292 -0.000670819 24 1 0.000119373 -0.000020384 -0.001941825 25 1 -0.000188585 -0.000101717 -0.000683889 26 1 -0.000409302 0.000611235 0.000369937 27 1 -0.000195005 -0.000205689 0.000050066 28 1 0.000433192 -0.000486539 0.000168463 29 1 -0.009662940 0.008028706 0.001861852 30 1 0.001202069 -0.001150364 -0.000433793 ------------------------------------------------------------------- Cartesian Forces: Max 0.035067348 RMS 0.005920851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018189233 RMS 0.001962503 Search for a saddle point. Step number 9 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02294 -0.00155 0.00069 0.00082 0.00249 Eigenvalues --- 0.00343 0.00720 0.00900 0.00956 0.01308 Eigenvalues --- 0.01674 0.01781 0.02422 0.02537 0.02886 Eigenvalues --- 0.02961 0.03049 0.03059 0.03099 0.03111 Eigenvalues --- 0.03225 0.03399 0.03428 0.03508 0.03755 Eigenvalues --- 0.03825 0.04291 0.04376 0.04524 0.04889 Eigenvalues --- 0.04961 0.05494 0.05747 0.06432 0.06482 Eigenvalues --- 0.06516 0.06658 0.06705 0.07040 0.07076 Eigenvalues --- 0.07183 0.07308 0.07622 0.08468 0.09144 Eigenvalues --- 0.09220 0.09574 0.09589 0.10845 0.13809 Eigenvalues --- 0.14038 0.16249 0.16264 0.21284 0.23623 Eigenvalues --- 0.24187 0.24476 0.24717 0.25018 0.25252 Eigenvalues --- 0.25399 0.25406 0.25431 0.25431 0.25457 Eigenvalues --- 0.25466 0.25976 0.26047 0.26517 0.27213 Eigenvalues --- 0.27411 0.27504 0.31059 0.31409 0.32467 Eigenvalues --- 0.33852 0.33994 0.34583 0.34767 0.38396 Eigenvalues --- 0.39147 0.45408 0.45444 0.58556 Eigenvectors required to have negative eigenvalues: R6 D24 D23 D20 D37 1 0.41756 0.31540 0.23723 0.22940 -0.19073 D3 A8 D39 D38 D19 1 -0.16902 0.16809 -0.16578 -0.15214 0.15123 RFO step: Lambda0=7.348435647D-04 Lambda=-2.63292407D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.431 Iteration 1 RMS(Cart)= 0.06095928 RMS(Int)= 0.00337781 Iteration 2 RMS(Cart)= 0.00687478 RMS(Int)= 0.00061060 Iteration 3 RMS(Cart)= 0.00000980 RMS(Int)= 0.00061057 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00061057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79485 0.00196 0.00000 0.00697 0.00714 2.80199 R2 2.91472 -0.00061 0.00000 -0.00294 -0.00292 2.91180 R3 2.09809 0.00009 0.00000 -0.00049 -0.00049 2.09759 R4 2.10320 0.00045 0.00000 0.00294 0.00294 2.10614 R5 2.74371 -0.00568 0.00000 -0.01994 -0.01922 2.72449 R6 5.15598 -0.01819 0.00000 -0.24954 -0.25005 4.90592 R7 2.02896 -0.00027 0.00000 0.00038 0.00038 2.02933 R8 2.84512 0.00123 0.00000 -0.00518 -0.00504 2.84009 R9 2.54128 0.00444 0.00000 0.00759 0.00812 2.54940 R10 2.90422 -0.00054 0.00000 -0.00092 -0.00091 2.90331 R11 2.09739 -0.00005 0.00000 -0.00199 -0.00199 2.09540 R12 2.09342 -0.00025 0.00000 0.00101 0.00101 2.09444 R13 2.90694 -0.00198 0.00000 -0.00367 -0.00400 2.90294 R14 2.08866 -0.00009 0.00000 -0.00003 -0.00003 2.08863 R15 2.09261 -0.00009 0.00000 0.00019 0.00019 2.09280 R16 2.08886 -0.00007 0.00000 0.00033 0.00033 2.08919 R17 2.08977 -0.00014 0.00000 0.00065 0.00065 2.09042 R18 2.92675 0.00024 0.00000 0.00489 0.00509 2.93184 R19 2.79210 -0.00123 0.00000 0.00162 0.00101 2.79312 R20 2.09728 -0.00012 0.00000 -0.00025 -0.00025 2.09703 R21 2.09780 0.00103 0.00000 -0.00050 -0.00050 2.09730 R22 2.91310 0.00084 0.00000 0.00462 0.00529 2.91840 R23 2.08851 0.00003 0.00000 -0.00055 -0.00055 2.08796 R24 2.08748 0.00004 0.00000 -0.00022 -0.00022 2.08726 R25 2.91493 0.00020 0.00000 0.00562 0.00616 2.92110 R26 2.08752 0.00000 0.00000 -0.00048 -0.00048 2.08705 R27 2.09117 -0.00003 0.00000 -0.00109 -0.00109 2.09008 R28 2.83647 -0.00219 0.00000 -0.01363 -0.01391 2.82255 R29 2.09759 -0.00022 0.00000 -0.00090 -0.00090 2.09669 R30 2.08956 0.00021 0.00000 -0.00155 -0.00155 2.08801 R31 2.79102 -0.00062 0.00000 0.00022 -0.00064 2.79038 R32 2.02301 -0.00041 0.00000 -0.00176 -0.00176 2.02126 A1 1.96690 0.00154 0.00000 0.01107 0.01118 1.97809 A2 1.93556 -0.00005 0.00000 -0.00056 -0.00075 1.93481 A3 1.89500 -0.00108 0.00000 -0.01031 -0.01023 1.88478 A4 1.91020 -0.00052 0.00000 0.00193 0.00209 1.91228 A5 1.91904 -0.00040 0.00000 -0.00486 -0.00510 1.91394 A6 1.83229 0.00041 0.00000 0.00185 0.00186 1.83415 A7 2.05453 -0.00114 0.00000 -0.00027 -0.00166 2.05287 A8 2.34432 0.00038 0.00000 0.01926 0.01862 2.36294 A9 2.12385 -0.00065 0.00000 -0.01038 -0.01026 2.11358 A10 1.08412 0.00461 0.00000 0.05182 0.05112 1.13524 A11 2.10383 0.00165 0.00000 0.00984 0.01096 2.11479 A12 1.36744 -0.00121 0.00000 -0.03949 -0.03885 1.32859 A13 2.04750 0.00204 0.00000 0.03027 0.02995 2.07745 A14 2.06453 -0.00345 0.00000 -0.04758 -0.04720 2.01734 A15 2.17093 0.00144 0.00000 0.01747 0.01738 2.18831 A16 1.95241 0.00024 0.00000 -0.00012 -0.00017 1.95224 A17 1.91355 0.00037 0.00000 0.00394 0.00389 1.91743 A18 1.90822 -0.00036 0.00000 -0.00445 -0.00440 1.90382 A19 1.91175 0.00017 0.00000 0.00530 0.00552 1.91727 A20 1.92797 -0.00061 0.00000 -0.00502 -0.00523 1.92274 A21 1.84697 0.00020 0.00000 0.00042 0.00043 1.84740 A22 1.95200 -0.00048 0.00000 -0.00197 -0.00221 1.94979 A23 1.91571 0.00066 0.00000 0.00202 0.00212 1.91783 A24 1.91393 -0.00031 0.00000 -0.00122 -0.00118 1.91275 A25 1.91788 -0.00010 0.00000 0.00062 0.00074 1.91861 A26 1.90725 0.00030 0.00000 0.00082 0.00085 1.90810 A27 1.85452 -0.00005 0.00000 -0.00019 -0.00022 1.85430 A28 1.94548 -0.00012 0.00000 0.00321 0.00314 1.94862 A29 1.91156 0.00057 0.00000 0.00070 0.00074 1.91230 A30 1.91681 -0.00037 0.00000 -0.00188 -0.00188 1.91493 A31 1.91000 -0.00032 0.00000 0.00014 0.00025 1.91025 A32 1.91852 0.00030 0.00000 -0.00145 -0.00153 1.91700 A33 1.85947 -0.00006 0.00000 -0.00090 -0.00091 1.85856 A34 1.93052 -0.00101 0.00000 -0.01366 -0.01520 1.91532 A35 1.90700 -0.00006 0.00000 -0.00325 -0.00293 1.90406 A36 1.92593 0.00058 0.00000 0.00577 0.00633 1.93225 A37 1.92896 -0.00025 0.00000 -0.00468 -0.00438 1.92458 A38 1.93420 0.00079 0.00000 0.01408 0.01459 1.94879 A39 1.83498 0.00001 0.00000 0.00246 0.00223 1.83721 A40 1.95470 0.00045 0.00000 0.00583 0.00571 1.96042 A41 1.91316 0.00010 0.00000 -0.00027 -0.00022 1.91294 A42 1.90835 -0.00038 0.00000 -0.00301 -0.00300 1.90536 A43 1.91508 -0.00014 0.00000 -0.00197 -0.00195 1.91313 A44 1.90742 -0.00008 0.00000 -0.00164 -0.00159 1.90583 A45 1.86282 0.00003 0.00000 0.00081 0.00079 1.86361 A46 1.95680 -0.00023 0.00000 -0.00025 0.00030 1.95710 A47 1.91461 -0.00002 0.00000 -0.00136 -0.00146 1.91315 A48 1.90671 0.00014 0.00000 0.00058 0.00035 1.90706 A49 1.91405 -0.00012 0.00000 -0.00133 -0.00152 1.91253 A50 1.91314 0.00024 0.00000 0.00122 0.00108 1.91423 A51 1.85578 0.00001 0.00000 0.00122 0.00131 1.85709 A52 1.92120 -0.00171 0.00000 -0.02256 -0.02309 1.89811 A53 1.90584 -0.00006 0.00000 -0.00164 -0.00159 1.90425 A54 1.93918 0.00081 0.00000 0.00829 0.00853 1.94771 A55 1.91211 0.00016 0.00000 0.00110 0.00103 1.91315 A56 1.93462 0.00099 0.00000 0.01554 0.01582 1.95044 A57 1.84935 -0.00013 0.00000 0.00003 -0.00007 1.84928 A58 2.22352 0.00264 0.00000 0.04078 0.04113 2.26465 A59 2.05725 -0.00467 0.00000 -0.05664 -0.05682 2.00044 A60 2.00099 0.00193 0.00000 0.01370 0.01275 2.01374 A61 2.17937 -0.00369 0.00000 -0.06795 -0.06790 2.11147 A62 1.07156 0.00341 0.00000 0.04839 0.04826 1.11982 A63 1.57940 0.00234 0.00000 0.05703 0.05777 1.63716 A64 2.00105 -0.00058 0.00000 -0.01737 -0.01523 1.98582 A65 2.13574 -0.00002 0.00000 0.00144 0.00200 2.13774 A66 2.13706 0.00024 0.00000 0.00866 0.00446 2.14152 D1 0.38086 -0.00282 0.00000 -0.05185 -0.05175 0.32911 D2 1.72431 0.00290 0.00000 0.02817 0.02740 1.75171 D3 -2.71355 0.00045 0.00000 -0.03252 -0.03290 -2.74645 D4 2.52921 -0.00242 0.00000 -0.04169 -0.04134 2.48787 D5 -2.41052 0.00331 0.00000 0.03833 0.03780 -2.37272 D6 -0.56520 0.00086 0.00000 -0.02236 -0.02249 -0.58769 D7 -1.74944 -0.00257 0.00000 -0.04572 -0.04537 -1.79481 D8 -0.40598 0.00315 0.00000 0.03430 0.03377 -0.37221 D9 1.43934 0.00071 0.00000 -0.02639 -0.02652 1.41281 D10 0.54432 0.00120 0.00000 0.01509 0.01496 0.55927 D11 2.66056 0.00110 0.00000 0.01783 0.01784 2.67840 D12 -1.58627 0.00115 0.00000 0.01607 0.01608 -1.57019 D13 -1.61811 0.00056 0.00000 0.00657 0.00636 -1.61176 D14 0.49813 0.00046 0.00000 0.00931 0.00924 0.50737 D15 2.53448 0.00051 0.00000 0.00754 0.00748 2.54196 D16 2.66099 0.00058 0.00000 0.00597 0.00580 2.66679 D17 -1.50595 0.00048 0.00000 0.00872 0.00868 -1.49727 D18 0.53041 0.00053 0.00000 0.00695 0.00692 0.53733 D19 -0.86186 0.00370 0.00000 0.06783 0.06826 -0.79359 D20 2.30178 0.00248 0.00000 0.05997 0.05999 2.36177 D21 -3.09490 0.00179 0.00000 0.03229 0.03256 -3.06235 D22 0.06873 0.00057 0.00000 0.02443 0.02429 0.09302 D23 2.23312 0.00040 0.00000 0.04816 0.04880 2.28192 D24 -0.88642 -0.00082 0.00000 0.04030 0.04053 -0.84590 D25 -0.08288 -0.00013 0.00000 -0.02666 -0.02765 -0.11053 D26 -1.85409 -0.00296 0.00000 -0.06153 -0.06118 -1.91526 D27 2.20678 -0.00027 0.00000 -0.01367 -0.01542 2.19137 D28 1.70845 0.00218 0.00000 0.01244 0.01114 1.71959 D29 -0.06276 -0.00065 0.00000 -0.02243 -0.02239 -0.08515 D30 -2.28508 0.00204 0.00000 0.02543 0.02337 -2.26171 D31 -2.23398 0.00191 0.00000 0.02161 0.02078 -2.21320 D32 2.27800 -0.00092 0.00000 -0.01327 -0.01275 2.26525 D33 0.05568 0.00177 0.00000 0.03460 0.03301 0.08869 D34 0.31519 -0.00122 0.00000 -0.04017 -0.04094 0.27425 D35 2.43958 -0.00060 0.00000 -0.03080 -0.03133 2.40826 D36 -1.82608 -0.00035 0.00000 -0.03060 -0.03113 -1.85721 D37 -2.84992 0.00001 0.00000 -0.03267 -0.03265 -2.88258 D38 -0.72553 0.00063 0.00000 -0.02330 -0.02304 -0.74857 D39 1.29199 0.00088 0.00000 -0.02309 -0.02284 1.26914 D40 3.07513 0.00137 0.00000 0.00719 0.00903 3.08415 D41 -0.12720 -0.00064 0.00000 -0.03886 -0.03639 -0.16359 D42 -0.04273 0.00006 0.00000 -0.00136 0.00006 -0.04267 D43 3.03812 -0.00195 0.00000 -0.04741 -0.04535 2.99277 D44 0.60617 0.00065 0.00000 0.01338 0.01336 0.61953 D45 2.73957 0.00066 0.00000 0.01426 0.01428 2.75386 D46 -1.51251 0.00080 0.00000 0.01449 0.01455 -1.49795 D47 -1.51925 -0.00009 0.00000 0.00480 0.00469 -1.51457 D48 0.61415 -0.00008 0.00000 0.00567 0.00561 0.61976 D49 2.64525 0.00006 0.00000 0.00591 0.00588 2.65113 D50 2.73616 -0.00008 0.00000 0.00407 0.00396 2.74012 D51 -1.41362 -0.00007 0.00000 0.00494 0.00488 -1.40874 D52 0.61749 0.00007 0.00000 0.00517 0.00515 0.62264 D53 -1.05694 0.00085 0.00000 0.00597 0.00610 -1.05084 D54 3.10910 0.00043 0.00000 0.00291 0.00294 3.11204 D55 1.07266 0.00051 0.00000 0.00475 0.00478 1.07744 D56 3.09408 0.00040 0.00000 0.00430 0.00439 3.09847 D57 0.97693 -0.00001 0.00000 0.00123 0.00123 0.97816 D58 -1.05950 0.00007 0.00000 0.00308 0.00306 -1.05644 D59 1.06559 0.00035 0.00000 0.00370 0.00375 1.06934 D60 -1.05156 -0.00007 0.00000 0.00063 0.00059 -1.05097 D61 -3.08800 0.00001 0.00000 0.00248 0.00242 -3.08557 D62 -0.47518 0.00005 0.00000 0.00778 0.00778 -0.46740 D63 1.65470 0.00025 0.00000 0.00900 0.00900 1.66371 D64 -2.59203 0.00013 0.00000 0.00809 0.00810 -2.58393 D65 1.65206 -0.00096 0.00000 -0.00903 -0.00913 1.64293 D66 -2.50124 -0.00076 0.00000 -0.00781 -0.00791 -2.50915 D67 -0.46479 -0.00088 0.00000 -0.00872 -0.00881 -0.47360 D68 -2.62179 -0.00066 0.00000 -0.00470 -0.00459 -2.62638 D69 -0.49190 -0.00046 0.00000 -0.00348 -0.00337 -0.49527 D70 1.54454 -0.00058 0.00000 -0.00439 -0.00427 1.54028 D71 -1.78902 -0.00297 0.00000 -0.05122 -0.05077 -1.83979 D72 -0.54633 0.00002 0.00000 -0.01793 -0.01793 -0.56426 D73 2.45203 -0.00280 0.00000 -0.07270 -0.07316 2.37887 D74 2.37988 -0.00205 0.00000 -0.03494 -0.03439 2.34550 D75 -2.66061 0.00094 0.00000 -0.00165 -0.00155 -2.66216 D76 0.33775 -0.00188 0.00000 -0.05642 -0.05678 0.28097 D77 0.35277 -0.00239 0.00000 -0.04361 -0.04330 0.30947 D78 1.59546 0.00061 0.00000 -0.01032 -0.01046 1.58500 D79 -1.68936 -0.00222 0.00000 -0.06509 -0.06569 -1.75505 D80 1.05927 0.00064 0.00000 0.00935 0.00936 1.06864 D81 -3.09290 0.00031 0.00000 0.00653 0.00660 -3.08630 D82 -1.06506 0.00039 0.00000 0.00756 0.00755 -1.05751 D83 -1.06951 0.00031 0.00000 0.00714 0.00715 -1.06236 D84 1.06149 -0.00002 0.00000 0.00432 0.00439 1.06589 D85 3.08934 0.00006 0.00000 0.00536 0.00534 3.09468 D86 -3.10652 0.00039 0.00000 0.00824 0.00823 -3.09829 D87 -0.97551 0.00007 0.00000 0.00542 0.00547 -0.97004 D88 1.05233 0.00014 0.00000 0.00646 0.00642 1.05875 D89 -0.54380 0.00024 0.00000 0.00683 0.00694 -0.53686 D90 1.55594 -0.00065 0.00000 -0.00675 -0.00669 1.54924 D91 -2.69361 -0.00038 0.00000 -0.00289 -0.00277 -2.69639 D92 -2.67513 0.00051 0.00000 0.00967 0.00967 -2.66546 D93 -0.57539 -0.00039 0.00000 -0.00392 -0.00397 -0.57936 D94 1.45824 -0.00011 0.00000 -0.00005 -0.00005 1.45820 D95 1.57684 0.00043 0.00000 0.00825 0.00834 1.58518 D96 -2.60661 -0.00046 0.00000 -0.00533 -0.00530 -2.61190 D97 -0.57297 -0.00019 0.00000 -0.00147 -0.00137 -0.57434 D98 2.60911 -0.00327 0.00000 -0.07688 -0.07724 2.53187 D99 -0.47341 -0.00111 0.00000 -0.02995 -0.02950 -0.50291 D100 0.51316 -0.00223 0.00000 -0.06151 -0.06184 0.45132 D101 -2.56936 -0.00008 0.00000 -0.01459 -0.01411 -2.58346 D102 -1.52160 -0.00275 0.00000 -0.07134 -0.07182 -1.59342 D103 1.67907 -0.00059 0.00000 -0.02442 -0.02408 1.65498 D104 0.06776 0.00044 0.00000 0.02336 0.02300 0.09076 D105 -1.98804 0.00372 0.00000 0.08463 0.08383 -1.90421 D106 1.29690 0.00657 0.00000 0.14011 0.13943 1.43633 D107 -3.12691 -0.00126 0.00000 -0.01555 -0.01419 -3.14111 D108 1.10047 0.00202 0.00000 0.04572 0.04664 1.14711 D109 -1.89777 0.00487 0.00000 0.10121 0.10224 -1.79554 Item Value Threshold Converged? Maximum Force 0.018189 0.000450 NO RMS Force 0.001963 0.000300 NO Maximum Displacement 0.317658 0.001800 NO RMS Displacement 0.065632 0.001200 NO Predicted change in Energy=-1.160809D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.285831 -1.517280 0.139294 2 6 0 1.255728 -0.841408 0.964297 3 6 0 0.645746 0.349819 0.428103 4 6 0 1.521058 1.398784 -0.198185 5 6 0 2.924599 0.859026 -0.513080 6 6 0 2.882002 -0.611472 -0.955392 7 1 0 3.102231 -1.917320 0.776127 8 1 0 1.047468 1.780075 -1.125468 9 1 0 3.396682 1.475492 -1.299653 10 1 0 3.904783 -0.951747 -1.201107 11 6 0 -2.131487 -1.508116 -0.013835 12 6 0 -2.747209 -0.465079 -0.983369 13 6 0 -2.958674 0.908553 -0.309997 14 6 0 -1.629626 1.528285 0.178871 15 6 0 -0.695223 0.425418 0.555049 16 6 0 -1.339541 -0.817153 1.025411 17 1 0 -2.948440 -2.096377 0.453039 18 1 0 -2.093404 -0.348544 -1.866414 19 1 0 -3.449441 1.597798 -1.019805 20 1 0 -1.185643 2.129078 -0.641473 21 1 0 -1.792163 2.230716 1.016148 22 1 0 -3.652247 0.793523 0.543825 23 1 0 -3.717636 -0.841746 -1.352661 24 1 0 -1.519777 -2.248210 -0.570458 25 1 0 1.817799 -2.413598 -0.329445 26 1 0 2.287809 -0.707209 -1.883539 27 1 0 3.568553 0.953734 0.382925 28 1 0 1.590613 2.268175 0.485709 29 1 0 -1.388673 -1.087002 2.059248 30 1 0 1.018054 -1.191530 1.951281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482748 0.000000 3 C 2.501868 1.441736 0.000000 4 C 3.033512 2.537760 1.502909 0.000000 5 C 2.545672 2.803435 2.517595 1.536367 0.000000 6 C 1.540859 2.526429 2.799818 2.542963 1.536170 7 H 1.109998 2.145359 3.360856 3.800781 3.066220 8 H 3.742421 3.358967 2.149557 1.108839 2.178754 9 H 3.501606 3.882934 3.438012 2.176484 1.105255 10 H 2.176582 3.423250 3.869072 3.494709 2.170954 11 C 4.419981 3.588101 3.370498 4.671738 5.605052 12 C 5.262983 4.467498 3.764101 4.723198 5.843272 13 C 5.795805 4.737866 3.721400 4.507862 5.886985 14 C 4.960628 3.815443 2.574532 3.175807 4.654854 15 C 3.582403 2.361894 1.349085 2.535095 3.798951 16 C 3.797196 2.596102 2.379068 3.819763 4.833158 17 H 5.275545 4.417166 4.347720 5.711099 6.645327 18 H 4.956461 4.412768 3.640805 4.347468 5.335737 19 H 6.628768 5.659064 4.519341 5.041877 6.436687 20 H 5.094767 4.166843 2.768347 2.838321 4.303906 21 H 5.607708 4.327850 3.134801 3.625486 5.144698 22 H 6.384686 5.190184 4.322384 5.261178 6.661549 23 H 6.222853 5.486588 4.861076 5.813494 6.907735 24 H 3.939627 3.469582 3.526524 4.762964 5.423162 25 H 1.114521 2.112220 3.095814 3.826165 3.459595 26 H 2.179008 3.032057 3.026114 2.804199 2.176408 27 H 2.794752 2.984910 2.984887 2.174395 1.107461 28 H 3.864324 3.163969 2.139201 1.108327 2.182384 29 H 4.168134 2.872646 2.977239 4.443160 5.385927 30 H 2.235323 1.073877 2.198736 3.403372 3.729982 6 7 8 9 10 6 C 0.000000 7 H 2.179885 0.000000 8 H 3.018930 4.637763 0.000000 9 H 2.176885 3.988325 2.375272 0.000000 10 H 1.105552 2.342195 3.953836 2.481807 0.000000 11 C 5.179340 5.308793 4.706770 6.412168 6.177031 12 C 5.631184 6.278597 4.411404 6.450833 6.673324 13 C 6.069638 6.774938 4.180157 6.456887 7.166717 14 C 5.120537 5.883823 2.988566 5.239522 6.219693 15 C 4.019094 4.467433 2.774204 4.613704 5.112800 16 C 4.667688 4.582777 4.131548 5.752734 5.698985 17 H 6.179213 6.061935 5.786695 7.489376 7.142341 18 H 5.064954 6.036448 3.865889 5.812862 6.065042 19 H 6.706131 7.648910 4.501842 6.852932 7.785734 20 H 4.914763 6.063727 2.311459 4.675263 5.976380 21 H 5.814880 6.420196 3.585123 5.732139 6.891988 22 H 6.849676 7.281868 5.084008 7.317847 7.949808 23 H 6.615593 7.224900 5.443508 7.482374 7.624720 24 H 4.711979 4.825530 4.808936 6.210415 5.612877 25 H 2.184490 1.765884 4.337506 4.308039 2.693011 26 H 1.106204 3.033394 2.880920 2.516885 1.772038 27 H 2.170787 2.935135 3.051877 1.769982 2.500613 28 H 3.469413 4.459563 1.768937 2.660404 4.309133 29 H 5.249081 4.743843 4.929232 6.383433 6.218432 30 H 3.501359 2.500310 4.277579 4.831092 4.281151 11 12 13 14 15 11 C 0.000000 12 C 1.551463 0.000000 13 C 2.571428 1.544349 0.000000 14 C 3.083624 2.563844 1.545778 0.000000 15 C 2.474881 2.714841 2.470816 1.493631 0.000000 16 C 1.478053 2.478041 2.717162 2.510351 1.476607 17 H 1.109700 2.182864 3.100312 3.866861 3.383318 18 H 2.185888 1.104902 2.179775 2.814386 2.901277 19 H 3.520750 2.179430 1.104418 2.180226 3.382359 20 H 3.810213 3.047134 2.177887 1.109521 2.138839 21 H 3.892926 3.489627 2.206246 1.104926 2.162173 22 H 2.814469 2.176119 1.106023 2.182673 2.979868 23 H 2.179994 1.104529 2.174102 3.510332 3.792103 24 H 1.109845 2.203779 3.478996 3.851685 3.015782 25 H 4.064033 5.006361 5.818227 5.261328 3.893280 26 H 4.864917 5.120580 5.710718 4.959563 4.015973 27 H 6.221621 6.615787 6.564059 5.233814 4.299829 28 H 5.325781 5.333438 4.814325 3.318361 2.936939 29 H 2.242049 3.389680 3.472818 3.230109 2.242967 30 H 3.725790 4.828779 5.033695 4.189157 2.738485 16 17 18 19 20 16 C 0.000000 17 H 2.133678 0.000000 18 H 3.024989 3.027519 0.000000 19 H 3.803495 4.008391 2.518696 0.000000 20 H 3.388578 4.707428 2.909143 2.355880 0.000000 21 H 3.081308 4.514178 3.879754 2.700418 1.768023 22 H 2.859163 2.975753 3.089265 1.770007 3.045122 23 H 3.363209 2.329446 1.773505 2.476711 3.967690 24 H 2.151095 1.763994 2.370080 4.326348 4.390596 25 H 3.788545 4.840449 4.682332 6.656704 5.454717 26 H 4.650994 5.899804 4.395903 6.243006 4.653184 27 H 5.257205 7.195782 6.230024 7.185729 5.003319 28 H 4.289094 6.297093 5.094279 5.302652 2.999581 29 H 1.069603 2.455935 4.056204 4.575531 4.204555 30 H 2.560399 4.335498 4.996658 6.047000 4.754481 21 22 23 24 25 21 H 0.000000 22 H 2.397608 0.000000 23 H 4.331135 2.505003 0.000000 24 H 4.759442 3.878297 2.724071 0.000000 25 H 6.034245 6.400752 5.844548 3.350352 0.000000 26 H 5.803944 6.590034 6.030365 4.312375 2.355394 27 H 5.546975 7.224368 7.702244 6.087075 3.861546 28 H 3.424316 5.446609 6.420959 5.584599 4.757635 29 H 3.501159 3.310082 4.138278 2.877664 4.212740 30 H 4.525877 5.266220 5.784906 3.730460 2.708275 26 27 28 29 30 26 H 0.000000 27 H 3.088025 0.000000 28 H 3.866825 2.377092 0.000000 29 H 5.404289 5.616828 4.754933 0.000000 30 H 4.068500 3.683333 3.800695 2.411414 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.329683 -1.429674 -0.002866 2 6 0 -1.257946 -0.914159 -0.888397 3 6 0 -0.621107 0.324471 -0.515788 4 6 0 -1.475245 1.480107 -0.075688 5 6 0 -2.903320 1.034932 0.274804 6 6 0 -2.920940 -0.354690 0.929373 7 1 0 -3.143665 -1.894864 -0.597112 8 1 0 -1.011352 1.979905 0.798687 9 1 0 -3.372995 1.774656 0.948454 10 1 0 -3.960198 -0.624247 1.193050 11 6 0 2.080509 -1.529841 0.273552 12 6 0 2.707729 -0.373857 1.096555 13 6 0 2.981446 0.878285 0.235025 14 6 0 1.686124 1.458380 -0.377394 15 6 0 0.724300 0.340425 -0.614051 16 6 0 1.337383 -0.976673 -0.878148 17 1 0 2.888072 -2.204742 -0.078278 18 1 0 2.037315 -0.108676 1.933832 19 1 0 3.478087 1.649875 0.849627 20 1 0 1.243190 2.186760 0.332753 21 1 0 1.892227 2.024234 -1.303781 22 1 0 3.690946 0.617722 -0.572441 23 1 0 3.655795 -0.720626 1.544780 24 1 0 1.431053 -2.160984 0.915129 25 1 0 -1.903491 -2.260471 0.605654 26 1 0 -2.352662 -0.329943 1.878128 27 1 0 -3.522119 1.015401 -0.643442 28 1 0 -1.499067 2.240602 -0.881584 29 1 0 1.402072 -1.397647 -1.859294 30 1 0 -1.008704 -1.413193 -1.806033 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7851350 0.6074970 0.5298125 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 410.2826552117 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= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\product opt TS pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999892 -0.013404 0.004211 0.004247 Ang= -1.68 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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) = 0.117455886875 A.U. after 19 cycles NFock= 18 Conv=0.50D-08 -V/T= 1.0027 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 0.003537595 -0.002644435 0.003866302 2 6 -0.030843252 0.001162223 -0.011257498 3 6 0.011868105 0.000461041 0.000128619 4 6 -0.000769816 -0.001420709 -0.003993403 5 6 0.000882771 -0.000156735 0.000015256 6 6 0.000462401 0.000238811 0.000614069 7 1 -0.000263706 0.000413855 0.000511961 8 1 0.000058096 -0.000184984 -0.000159086 9 1 0.000050940 0.000031711 0.000138806 10 1 -0.000343014 -0.000443573 -0.000633681 11 6 0.002067934 -0.004486567 -0.000180355 12 6 -0.001671027 0.000328618 0.001290334 13 6 -0.000292227 -0.000322845 -0.001149904 14 6 0.000796160 0.000072095 -0.000008398 15 6 -0.011011157 0.006192512 0.012752432 16 6 0.032979952 -0.005863941 -0.004304593 17 1 0.000940310 -0.000555909 0.000860072 18 1 0.000457050 0.000332051 0.000345899 19 1 -0.000181857 -0.000098244 0.000051297 20 1 0.000797353 0.000555237 0.000787712 21 1 -0.001510382 -0.000719735 0.000352927 22 1 0.000315700 -0.000126054 0.000200199 23 1 0.000299207 -0.000138663 -0.000717047 24 1 -0.000179358 0.001050553 -0.001619822 25 1 0.000562017 0.000035203 -0.000392251 26 1 -0.000351187 0.000570068 0.000238603 27 1 -0.000118719 -0.000184654 0.000064797 28 1 0.000183222 -0.000097651 0.000026803 29 1 -0.010564770 0.007203765 0.001724125 30 1 0.001841661 -0.001203045 0.000445822 ------------------------------------------------------------------- Cartesian Forces: Max 0.032979952 RMS 0.005729300 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016835326 RMS 0.001816864 Search for a saddle point. Step number 10 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02156 0.00036 0.00080 0.00084 0.00282 Eigenvalues --- 0.00355 0.00724 0.00911 0.00991 0.01314 Eigenvalues --- 0.01683 0.01842 0.02425 0.02540 0.02891 Eigenvalues --- 0.02962 0.03049 0.03060 0.03099 0.03111 Eigenvalues --- 0.03230 0.03399 0.03429 0.03521 0.03756 Eigenvalues --- 0.03826 0.04321 0.04396 0.04536 0.04957 Eigenvalues --- 0.04984 0.05500 0.05749 0.06439 0.06481 Eigenvalues --- 0.06519 0.06657 0.06706 0.07040 0.07077 Eigenvalues --- 0.07182 0.07309 0.07619 0.08467 0.09144 Eigenvalues --- 0.09228 0.09574 0.09589 0.10895 0.13786 Eigenvalues --- 0.14079 0.16248 0.16265 0.21413 0.23626 Eigenvalues --- 0.24202 0.24477 0.24743 0.25019 0.25253 Eigenvalues --- 0.25399 0.25406 0.25431 0.25431 0.25458 Eigenvalues --- 0.25466 0.25976 0.26048 0.26544 0.27217 Eigenvalues --- 0.27415 0.27506 0.31061 0.31414 0.32584 Eigenvalues --- 0.33855 0.34023 0.34585 0.34767 0.38405 Eigenvalues --- 0.39148 0.45418 0.45451 0.58607 Eigenvectors required to have negative eigenvalues: R6 D24 D23 D20 D37 1 -0.55299 -0.29461 -0.21390 -0.20370 0.17929 A8 D39 D3 D38 D40 1 -0.16444 0.15678 0.15281 0.14312 0.14034 RFO step: Lambda0=4.275049861D-03 Lambda=-2.17005693D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.716 Iteration 1 RMS(Cart)= 0.08561451 RMS(Int)= 0.00326743 Iteration 2 RMS(Cart)= 0.00522220 RMS(Int)= 0.00104485 Iteration 3 RMS(Cart)= 0.00002327 RMS(Int)= 0.00104474 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00104474 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80199 0.00178 0.00000 0.01445 0.01479 2.81678 R2 2.91180 -0.00020 0.00000 -0.00470 -0.00427 2.90754 R3 2.09759 -0.00005 0.00000 -0.00140 -0.00140 2.09619 R4 2.10614 -0.00010 0.00000 0.00098 0.00098 2.10712 R5 2.72449 -0.00278 0.00000 -0.05272 -0.05267 2.67181 R6 4.90592 -0.01684 0.00000 -0.16117 -0.16038 4.74554 R7 2.02933 0.00039 0.00000 0.00656 0.00656 2.03589 R8 2.84009 0.00046 0.00000 -0.00091 -0.00099 2.83909 R9 2.54940 0.00466 0.00000 0.03207 0.03118 2.58058 R10 2.90331 -0.00010 0.00000 -0.00284 -0.00276 2.90056 R11 2.09540 0.00004 0.00000 -0.00191 -0.00191 2.09349 R12 2.09444 -0.00005 0.00000 0.00254 0.00254 2.09697 R13 2.90294 -0.00060 0.00000 -0.00471 -0.00519 2.89776 R14 2.08863 -0.00006 0.00000 0.00004 0.00004 2.08867 R15 2.09280 -0.00003 0.00000 0.00057 0.00057 2.09337 R16 2.08919 -0.00004 0.00000 0.00028 0.00028 2.08947 R17 2.09042 -0.00006 0.00000 0.00125 0.00125 2.09167 R18 2.93184 0.00028 0.00000 0.01057 0.01097 2.94281 R19 2.79312 0.00047 0.00000 0.00592 0.00532 2.79843 R20 2.09703 -0.00004 0.00000 -0.00088 -0.00088 2.09615 R21 2.09730 0.00001 0.00000 -0.00601 -0.00601 2.09129 R22 2.91840 0.00068 0.00000 0.00850 0.00914 2.92754 R23 2.08796 0.00003 0.00000 -0.00059 -0.00059 2.08737 R24 2.08726 0.00002 0.00000 -0.00112 -0.00112 2.08614 R25 2.92110 0.00023 0.00000 0.01118 0.01190 2.93299 R26 2.08705 -0.00001 0.00000 -0.00115 -0.00115 2.08589 R27 2.09008 -0.00003 0.00000 -0.00152 -0.00152 2.08856 R28 2.82255 -0.00109 0.00000 -0.01305 -0.01340 2.80915 R29 2.09669 0.00004 0.00000 -0.00010 -0.00010 2.09659 R30 2.08801 0.00003 0.00000 -0.00319 -0.00319 2.08482 R31 2.79038 -0.00272 0.00000 -0.02170 -0.02348 2.76691 R32 2.02126 0.00033 0.00000 0.00219 0.00219 2.02345 A1 1.97809 0.00057 0.00000 0.01637 0.01623 1.99432 A2 1.93481 -0.00007 0.00000 -0.00165 -0.00205 1.93276 A3 1.88478 -0.00025 0.00000 -0.01412 -0.01377 1.87101 A4 1.91228 -0.00018 0.00000 0.00533 0.00572 1.91801 A5 1.91394 -0.00028 0.00000 -0.00914 -0.00947 1.90447 A6 1.83415 0.00018 0.00000 0.00159 0.00156 1.83571 A7 2.05287 -0.00063 0.00000 0.01367 0.00929 2.06216 A8 2.36294 -0.00013 0.00000 0.07108 0.07023 2.43317 A9 2.11358 -0.00123 0.00000 -0.03957 -0.03648 2.07710 A10 1.13524 0.00371 0.00000 0.03411 0.03277 1.16801 A11 2.11479 0.00170 0.00000 0.02589 0.02720 2.14200 A12 1.32859 -0.00032 0.00000 -0.06319 -0.06055 1.26804 A13 2.07745 0.00185 0.00000 0.04003 0.03908 2.11653 A14 2.01734 -0.00357 0.00000 -0.03174 -0.03194 1.98539 A15 2.18831 0.00173 0.00000 -0.00837 -0.00723 2.18108 A16 1.95224 -0.00020 0.00000 0.00732 0.00620 1.95844 A17 1.91743 0.00027 0.00000 0.00468 0.00458 1.92202 A18 1.90382 -0.00006 0.00000 -0.01065 -0.00998 1.89384 A19 1.91727 0.00018 0.00000 0.00753 0.00830 1.92557 A20 1.92274 -0.00029 0.00000 -0.00993 -0.01017 1.91257 A21 1.84740 0.00011 0.00000 0.00054 0.00044 1.84784 A22 1.94979 -0.00009 0.00000 -0.00340 -0.00422 1.94557 A23 1.91783 0.00029 0.00000 0.00244 0.00261 1.92044 A24 1.91275 -0.00023 0.00000 -0.00150 -0.00117 1.91158 A25 1.91861 -0.00009 0.00000 0.00191 0.00250 1.92111 A26 1.90810 0.00012 0.00000 0.00104 0.00095 1.90904 A27 1.85430 0.00001 0.00000 -0.00034 -0.00047 1.85383 A28 1.94862 0.00021 0.00000 0.00148 0.00100 1.94962 A29 1.91230 0.00020 0.00000 0.00243 0.00248 1.91478 A30 1.91493 -0.00027 0.00000 -0.00239 -0.00216 1.91277 A31 1.91025 -0.00022 0.00000 0.00225 0.00267 1.91292 A32 1.91700 0.00009 0.00000 -0.00205 -0.00218 1.91481 A33 1.85856 -0.00002 0.00000 -0.00186 -0.00193 1.85664 A34 1.91532 -0.00083 0.00000 -0.03232 -0.03447 1.88085 A35 1.90406 -0.00027 0.00000 -0.00317 -0.00265 1.90142 A36 1.93225 0.00052 0.00000 0.00961 0.01024 1.94250 A37 1.92458 -0.00001 0.00000 -0.00562 -0.00554 1.91905 A38 1.94879 0.00056 0.00000 0.02851 0.02931 1.97810 A39 1.83721 0.00005 0.00000 0.00414 0.00378 1.84099 A40 1.96042 0.00029 0.00000 0.00508 0.00495 1.96537 A41 1.91294 -0.00007 0.00000 -0.00206 -0.00216 1.91077 A42 1.90536 -0.00010 0.00000 -0.00190 -0.00171 1.90364 A43 1.91313 0.00001 0.00000 -0.00338 -0.00338 1.90975 A44 1.90583 -0.00016 0.00000 0.00026 0.00034 1.90617 A45 1.86361 0.00001 0.00000 0.00186 0.00184 1.86544 A46 1.95710 -0.00014 0.00000 0.00005 0.00051 1.95761 A47 1.91315 -0.00010 0.00000 -0.00075 -0.00081 1.91235 A48 1.90706 0.00016 0.00000 -0.00015 -0.00038 1.90668 A49 1.91253 0.00004 0.00000 -0.00141 -0.00141 1.91112 A50 1.91423 0.00002 0.00000 0.00033 0.00005 1.91427 A51 1.85709 0.00003 0.00000 0.00205 0.00212 1.85920 A52 1.89811 -0.00149 0.00000 -0.03379 -0.03511 1.86300 A53 1.90425 -0.00010 0.00000 -0.00340 -0.00292 1.90134 A54 1.94771 0.00068 0.00000 0.01135 0.01157 1.95928 A55 1.91315 0.00032 0.00000 -0.00052 -0.00065 1.91250 A56 1.95044 0.00069 0.00000 0.02574 0.02636 1.97679 A57 1.84928 -0.00007 0.00000 0.00119 0.00094 1.85022 A58 2.26465 0.00202 0.00000 0.03643 0.03774 2.30239 A59 2.00044 -0.00416 0.00000 -0.04051 -0.04159 1.95885 A60 2.01374 0.00196 0.00000 -0.00110 -0.00271 2.01103 A61 2.11147 -0.00350 0.00000 -0.10698 -0.10729 2.00417 A62 1.11982 0.00392 0.00000 0.02660 0.02618 1.14600 A63 1.63716 0.00237 0.00000 0.13506 0.13694 1.77410 A64 1.98582 -0.00048 0.00000 -0.02057 -0.01955 1.96627 A65 2.13774 -0.00015 0.00000 -0.00480 -0.00237 2.13537 A66 2.14152 0.00000 0.00000 0.00915 0.00175 2.14326 D1 0.32911 -0.00236 0.00000 -0.09121 -0.09156 0.23756 D2 1.75171 0.00246 0.00000 -0.00117 -0.00210 1.74961 D3 -2.74645 0.00037 0.00000 -0.09225 -0.09280 -2.83925 D4 2.48787 -0.00223 0.00000 -0.07325 -0.07324 2.41463 D5 -2.37272 0.00259 0.00000 0.01680 0.01622 -2.35650 D6 -0.58769 0.00051 0.00000 -0.07428 -0.07448 -0.66218 D7 -1.79481 -0.00219 0.00000 -0.08024 -0.08017 -1.87498 D8 -0.37221 0.00263 0.00000 0.00980 0.00928 -0.36293 D9 1.41281 0.00054 0.00000 -0.08128 -0.08142 1.33139 D10 0.55927 0.00075 0.00000 0.02493 0.02453 0.58380 D11 2.67840 0.00075 0.00000 0.03041 0.03027 2.70866 D12 -1.57019 0.00069 0.00000 0.02819 0.02812 -1.54207 D13 -1.61176 0.00056 0.00000 0.01112 0.01067 -1.60108 D14 0.50737 0.00056 0.00000 0.01659 0.01641 0.52378 D15 2.54196 0.00050 0.00000 0.01438 0.01427 2.55623 D16 2.66679 0.00061 0.00000 0.01133 0.01092 2.67771 D17 -1.49727 0.00061 0.00000 0.01681 0.01666 -1.48061 D18 0.53733 0.00055 0.00000 0.01459 0.01451 0.55184 D19 -0.79359 0.00289 0.00000 0.13423 0.13465 -0.65894 D20 2.36177 0.00146 0.00000 0.14043 0.14006 2.50183 D21 -3.06235 0.00184 0.00000 0.04543 0.04567 -3.01667 D22 0.09302 0.00042 0.00000 0.05164 0.05107 0.14409 D23 2.28192 0.00003 0.00000 0.13265 0.13338 2.41530 D24 -0.84590 -0.00139 0.00000 0.13885 0.13878 -0.70712 D25 -0.11053 -0.00053 0.00000 -0.05909 -0.06016 -0.17069 D26 -1.91526 -0.00316 0.00000 -0.08531 -0.08572 -2.00098 D27 2.19137 -0.00088 0.00000 -0.01563 -0.01957 2.17180 D28 1.71959 0.00202 0.00000 -0.02296 -0.02424 1.69535 D29 -0.08515 -0.00061 0.00000 -0.04918 -0.04980 -0.13495 D30 -2.26171 0.00168 0.00000 0.02050 0.01635 -2.24535 D31 -2.21320 0.00164 0.00000 0.04167 0.04236 -2.17085 D32 2.26525 -0.00099 0.00000 0.01545 0.01680 2.28205 D33 0.08869 0.00129 0.00000 0.08514 0.08295 0.17164 D34 0.27425 -0.00125 0.00000 -0.09036 -0.09163 0.18262 D35 2.40826 -0.00096 0.00000 -0.07250 -0.07341 2.33485 D36 -1.85721 -0.00071 0.00000 -0.07528 -0.07601 -1.93322 D37 -2.88258 0.00028 0.00000 -0.09736 -0.09781 -2.98039 D38 -0.74857 0.00057 0.00000 -0.07951 -0.07959 -0.82816 D39 1.26914 0.00082 0.00000 -0.08229 -0.08219 1.18696 D40 3.08415 0.00184 0.00000 -0.02319 -0.02050 3.06366 D41 -0.16359 -0.00031 0.00000 -0.08679 -0.08369 -0.24728 D42 -0.04267 0.00031 0.00000 -0.01695 -0.01527 -0.05794 D43 2.99277 -0.00183 0.00000 -0.08055 -0.07846 2.91431 D44 0.61953 0.00039 0.00000 0.03024 0.02973 0.64926 D45 2.75386 0.00042 0.00000 0.03208 0.03185 2.78571 D46 -1.49795 0.00046 0.00000 0.03219 0.03210 -1.46586 D47 -1.51457 0.00005 0.00000 0.01402 0.01359 -1.50098 D48 0.61976 0.00008 0.00000 0.01585 0.01572 0.63547 D49 2.65113 0.00012 0.00000 0.01597 0.01596 2.66710 D50 2.74012 -0.00002 0.00000 0.01474 0.01418 2.75430 D51 -1.40874 0.00001 0.00000 0.01657 0.01630 -1.39243 D52 0.62264 0.00005 0.00000 0.01669 0.01655 0.63919 D53 -1.05084 0.00047 0.00000 0.01503 0.01511 -1.03573 D54 3.11204 0.00023 0.00000 0.00945 0.00948 3.12152 D55 1.07744 0.00033 0.00000 0.01157 0.01152 1.08896 D56 3.09847 0.00023 0.00000 0.01290 0.01292 3.11139 D57 0.97816 -0.00001 0.00000 0.00732 0.00730 0.98545 D58 -1.05644 0.00009 0.00000 0.00944 0.00934 -1.04710 D59 1.06934 0.00020 0.00000 0.01162 0.01152 1.08085 D60 -1.05097 -0.00004 0.00000 0.00605 0.00589 -1.04508 D61 -3.08557 0.00006 0.00000 0.00816 0.00793 -3.07764 D62 -0.46740 -0.00011 0.00000 0.02199 0.02200 -0.44541 D63 1.66371 0.00005 0.00000 0.01966 0.01949 1.68320 D64 -2.58393 -0.00004 0.00000 0.01965 0.01950 -2.56443 D65 1.64293 -0.00080 0.00000 -0.00689 -0.00680 1.63613 D66 -2.50915 -0.00064 0.00000 -0.00922 -0.00930 -2.51845 D67 -0.47360 -0.00072 0.00000 -0.00924 -0.00929 -0.48289 D68 -2.62638 -0.00060 0.00000 0.00168 0.00203 -2.62435 D69 -0.49527 -0.00044 0.00000 -0.00065 -0.00048 -0.49575 D70 1.54028 -0.00053 0.00000 -0.00067 -0.00047 1.53981 D71 -1.83979 -0.00321 0.00000 -0.05036 -0.04911 -1.88890 D72 -0.56426 0.00028 0.00000 -0.05835 -0.05742 -0.62168 D73 2.37887 -0.00311 0.00000 -0.14516 -0.14542 2.23345 D74 2.34550 -0.00235 0.00000 -0.02233 -0.02149 2.32401 D75 -2.66216 0.00114 0.00000 -0.03032 -0.02980 -2.69196 D76 0.28097 -0.00224 0.00000 -0.11713 -0.11780 0.16317 D77 0.30947 -0.00275 0.00000 -0.04139 -0.04091 0.26857 D78 1.58500 0.00074 0.00000 -0.04937 -0.04922 1.53579 D79 -1.75505 -0.00264 0.00000 -0.13618 -0.13722 -1.89227 D80 1.06864 0.00029 0.00000 0.01092 0.01048 1.07912 D81 -3.08630 0.00018 0.00000 0.00862 0.00847 -3.07783 D82 -1.05751 0.00025 0.00000 0.01057 0.01035 -1.04716 D83 -1.06236 0.00018 0.00000 0.01250 0.01230 -1.05007 D84 1.06589 0.00006 0.00000 0.01020 0.01029 1.07617 D85 3.09468 0.00013 0.00000 0.01215 0.01216 3.10684 D86 -3.09829 0.00025 0.00000 0.01203 0.01181 -3.08648 D87 -0.97004 0.00013 0.00000 0.00974 0.00980 -0.96024 D88 1.05875 0.00021 0.00000 0.01169 0.01168 1.07043 D89 -0.53686 0.00006 0.00000 0.01668 0.01674 -0.52012 D90 1.54924 -0.00049 0.00000 -0.00590 -0.00568 1.54356 D91 -2.69639 -0.00023 0.00000 0.00013 0.00049 -2.69589 D92 -2.66546 0.00026 0.00000 0.01859 0.01840 -2.64706 D93 -0.57936 -0.00029 0.00000 -0.00398 -0.00402 -0.58338 D94 1.45820 -0.00003 0.00000 0.00204 0.00216 1.46035 D95 1.58518 0.00018 0.00000 0.01675 0.01663 1.60181 D96 -2.61190 -0.00037 0.00000 -0.00583 -0.00579 -2.61769 D97 -0.57434 -0.00011 0.00000 0.00020 0.00039 -0.57396 D98 2.53187 -0.00354 0.00000 -0.12847 -0.12796 2.40390 D99 -0.50291 -0.00108 0.00000 -0.06254 -0.06146 -0.56437 D100 0.45132 -0.00271 0.00000 -0.10383 -0.10377 0.34755 D101 -2.58346 -0.00025 0.00000 -0.03790 -0.03727 -2.62073 D102 -1.59342 -0.00325 0.00000 -0.12054 -0.12084 -1.71426 D103 1.65498 -0.00079 0.00000 -0.05461 -0.05434 1.60065 D104 0.09076 0.00037 0.00000 0.04929 0.04812 0.13889 D105 -1.90421 0.00318 0.00000 0.15760 0.15646 -1.74775 D106 1.43633 0.00659 0.00000 0.24642 0.24547 1.68180 D107 -3.14111 -0.00138 0.00000 -0.00195 -0.00068 3.14140 D108 1.14711 0.00142 0.00000 0.10636 0.10765 1.25476 D109 -1.79554 0.00483 0.00000 0.19518 0.19667 -1.59887 Item Value Threshold Converged? Maximum Force 0.016835 0.000450 NO RMS Force 0.001817 0.000300 NO Maximum Displacement 0.330171 0.001800 NO RMS Displacement 0.087396 0.001200 NO Predicted change in Energy=-1.288264D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.266312 -1.515391 0.178068 2 6 0 1.179374 -0.837090 0.939837 3 6 0 0.627592 0.348456 0.402226 4 6 0 1.487383 1.359037 -0.302501 5 6 0 2.901554 0.828285 -0.575203 6 6 0 2.881180 -0.660132 -0.943433 7 1 0 3.063761 -1.869770 0.862859 8 1 0 1.005947 1.675381 -1.248773 9 1 0 3.375812 1.412816 -1.384550 10 1 0 3.910743 -1.004503 -1.153161 11 6 0 -2.012853 -1.494774 -0.060025 12 6 0 -2.649879 -0.423128 -0.993224 13 6 0 -2.955158 0.903987 -0.254608 14 6 0 -1.670552 1.571563 0.304909 15 6 0 -0.716084 0.473828 0.611119 16 6 0 -1.329111 -0.783339 1.044205 17 1 0 -2.816852 -2.141607 0.346909 18 1 0 -1.971480 -0.223533 -1.841783 19 1 0 -3.463177 1.601691 -0.942732 20 1 0 -1.239287 2.232461 -0.474924 21 1 0 -1.880618 2.220768 1.171824 22 1 0 -3.662212 0.706732 0.571634 23 1 0 -3.585604 -0.825710 -1.418689 24 1 0 -1.345059 -2.173269 -0.624299 25 1 0 1.830096 -2.440656 -0.265684 26 1 0 2.306898 -0.805561 -1.878419 27 1 0 3.532152 0.976028 0.323495 28 1 0 1.547331 2.270813 0.327133 29 1 0 -1.507717 -1.017127 2.073758 30 1 0 0.889281 -1.231567 1.899478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490576 0.000000 3 C 2.491902 1.413863 0.000000 4 C 3.016623 2.541899 1.502383 0.000000 5 C 2.542395 2.834559 2.521212 1.534909 0.000000 6 C 1.538601 2.544438 2.811887 2.535845 1.533426 7 H 1.109256 2.150178 3.326805 3.777331 3.061673 8 H 3.715565 3.336556 2.151670 1.107829 2.182795 9 H 3.499595 3.910140 3.446469 2.177128 1.105278 10 H 2.176541 3.445148 3.876701 3.490361 2.170625 11 C 4.285832 3.409191 3.253171 4.522685 5.460166 12 C 5.170483 4.309440 3.644782 4.557428 5.706066 13 C 5.770992 4.642457 3.684582 4.466043 5.865969 14 C 5.004425 3.785079 2.605173 3.222835 4.714999 15 C 3.610985 2.327945 1.365584 2.544321 3.823652 16 C 3.770035 2.511231 2.349848 3.786296 4.808154 17 H 5.124374 4.245369 4.250608 5.585937 6.509280 18 H 4.869042 4.247558 3.481080 4.103371 5.143638 19 H 6.618114 5.571805 4.484852 4.997682 6.422074 20 H 5.173202 4.156154 2.793583 2.868332 4.373595 21 H 5.669521 4.332190 3.223190 3.776195 5.278284 22 H 6.343510 5.095088 4.308071 5.263834 6.664311 23 H 6.104933 5.316747 4.737659 5.635086 6.747621 24 H 3.757471 3.256479 3.362172 4.539104 5.200525 25 H 1.115040 2.109062 3.109866 3.815295 3.453955 26 H 2.175924 3.035601 3.058294 2.800108 2.172888 27 H 2.798333 3.033618 2.972627 2.172475 1.107763 28 H 3.856747 3.189021 2.132373 1.109670 2.174630 29 H 4.252670 2.922097 3.036179 4.501488 5.464817 30 H 2.222616 1.077346 2.192422 3.452197 3.796877 6 7 8 9 10 6 C 0.000000 7 H 2.181571 0.000000 8 H 3.010707 4.611040 0.000000 9 H 2.176318 3.990438 2.388229 0.000000 10 H 1.105702 2.351681 3.953323 2.486589 0.000000 11 C 5.042677 5.173426 4.536095 6.264675 6.043534 12 C 5.536359 6.179280 4.223045 6.311321 6.588273 13 C 6.081430 6.720851 4.156172 6.451113 7.182641 14 C 5.220832 5.879438 3.096507 5.324027 6.317669 15 C 4.079560 4.454554 2.805053 4.648442 5.167754 16 C 4.657514 4.528857 4.093355 5.732212 5.686247 17 H 6.027215 5.909459 5.632885 7.347174 6.985969 18 H 4.954388 5.948011 3.580867 5.610725 5.973664 19 H 6.735482 7.610001 4.480197 6.855848 7.823761 20 H 5.056169 6.093782 2.439315 4.774765 6.120519 21 H 5.953875 6.424550 3.806442 5.900669 7.024799 22 H 6.854176 7.208459 5.103320 7.338869 7.953169 23 H 6.486338 7.107009 5.231317 7.312556 7.503179 24 H 4.500280 4.662771 4.552945 5.977006 5.410098 25 H 2.175865 1.766763 4.311316 4.300040 2.679411 26 H 1.106865 3.036444 2.871237 2.511509 1.771411 27 H 2.169306 2.934088 3.056605 1.769928 2.499269 28 H 3.461781 4.441958 1.769496 2.647520 4.301707 29 H 5.337912 4.805381 4.960577 6.458590 6.306574 30 H 3.518002 2.492036 4.286659 4.894939 4.301092 11 12 13 14 15 11 C 0.000000 12 C 1.557270 0.000000 13 C 2.584542 1.549188 0.000000 14 C 3.106890 2.573523 1.552073 0.000000 15 C 2.451007 2.667960 2.438846 1.486538 0.000000 16 C 1.480867 2.454648 2.679181 2.491727 1.464184 17 H 1.109236 2.185637 3.107506 3.886309 3.365046 18 H 2.189161 1.104588 2.181296 2.814465 2.842369 19 H 3.531389 2.182635 1.103807 2.184267 3.351574 20 H 3.829206 3.051320 2.181191 1.109466 2.132140 21 H 3.916656 3.502768 2.218841 1.103240 2.173092 22 H 2.822411 2.179491 1.105219 2.187644 2.955583 23 H 2.183383 1.103936 2.178164 3.519252 3.747408 24 H 1.106666 2.213969 3.492649 3.872097 2.988141 25 H 3.962984 4.966881 5.838271 5.355185 3.968127 26 H 4.737279 5.049699 5.766155 5.122279 4.119837 27 H 6.082682 6.473708 6.513415 5.236710 4.287475 28 H 5.196580 5.159189 4.741207 3.293055 2.903937 29 H 2.244179 3.326222 3.347694 3.139532 2.233594 30 H 3.511597 4.641870 4.896977 4.117393 2.673095 16 17 18 19 20 16 C 0.000000 17 H 2.131780 0.000000 18 H 3.009144 3.030517 0.000000 19 H 3.767032 4.011632 2.522875 0.000000 20 H 3.377998 4.721926 2.904534 2.358474 0.000000 21 H 3.056977 4.537327 3.881327 2.712766 1.767264 22 H 2.808379 2.979625 3.090072 1.770275 3.048556 23 H 3.340569 2.332359 1.773985 2.476651 3.968413 24 H 2.171650 1.763639 2.382465 4.340294 4.409530 25 H 3.800408 4.696682 4.674580 6.694602 5.594901 26 H 4.665060 5.743685 4.317941 6.321719 4.875941 27 H 5.219835 7.073192 6.034678 7.136484 4.998273 28 H 4.256284 6.206121 4.827835 5.212051 2.900002 29 H 1.070765 2.441372 4.021981 4.447612 4.138557 30 H 2.419435 4.119960 4.816339 5.920254 4.708298 21 22 23 24 25 21 H 0.000000 22 H 2.413838 0.000000 23 H 4.347271 2.513091 0.000000 24 H 4.777075 3.885081 2.732584 0.000000 25 H 6.129005 6.385342 5.767779 3.206510 0.000000 26 H 5.999828 6.627221 5.910443 4.096368 2.345589 27 H 5.618462 7.203677 7.546119 5.882479 3.862364 28 H 3.530842 5.444765 6.243666 5.387114 4.757029 29 H 3.381791 3.141642 4.068346 2.939835 4.317455 30 H 4.485581 5.122134 5.585656 3.499790 2.652349 26 27 28 29 30 26 H 0.000000 27 H 3.086054 0.000000 28 H 3.860761 2.369809 0.000000 29 H 5.496886 5.695294 4.816074 0.000000 30 H 4.057539 3.787078 3.895120 2.412874 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.337419 -1.388647 -0.096141 2 6 0 -1.183345 -0.880515 -0.890957 3 6 0 -0.587219 0.339365 -0.496577 4 6 0 -1.415998 1.481499 0.018993 5 6 0 -2.868108 1.066982 0.293760 6 6 0 -2.947762 -0.353817 0.865057 7 1 0 -3.125162 -1.794986 -0.763073 8 1 0 -0.956337 1.903119 0.934545 9 1 0 -3.340889 1.783023 0.990469 10 1 0 -4.003003 -0.612462 1.070348 11 6 0 1.922650 -1.552093 0.343696 12 6 0 2.581155 -0.393433 1.149281 13 6 0 2.991579 0.799164 0.249699 14 6 0 1.771085 1.445650 -0.458382 15 6 0 0.768829 0.365643 -0.655516 16 6 0 1.326287 -0.969497 -0.880191 17 1 0 2.704372 -2.289797 0.069637 18 1 0 1.881167 -0.042095 1.928186 19 1 0 3.510062 1.560129 0.858385 20 1 0 1.346755 2.230855 0.200641 21 1 0 2.053083 1.954746 -1.395632 22 1 0 3.719373 0.451827 -0.506066 23 1 0 3.474224 -0.779075 1.671182 24 1 0 1.194739 -2.109529 0.963470 25 1 0 -1.973202 -2.263128 0.492029 26 1 0 -2.421375 -0.395069 1.837870 27 1 0 -3.452020 1.118496 -0.646204 28 1 0 -1.398053 2.297345 -0.732965 29 1 0 1.533153 -1.354751 -1.857597 30 1 0 -0.877291 -1.420461 -1.771562 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7870926 0.6192656 0.5416256 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 411.7630661566 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= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\product opt TS pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999916 -0.004394 0.007827 0.009343 Ang= -1.48 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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) = 0.105690139952 A.U. after 18 cycles NFock= 17 Conv=0.54D-08 -V/T= 1.0024 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 0.001677414 -0.004648865 0.004148583 2 6 -0.014260664 0.001098386 -0.011388446 3 6 0.011008488 0.002498923 -0.003168573 4 6 -0.001123476 -0.000910588 -0.002241869 5 6 0.000925922 0.000162260 0.000270187 6 6 0.000067306 -0.000061660 0.000287356 7 1 -0.000050015 0.000955334 0.000378460 8 1 0.000125090 -0.000709676 -0.000359616 9 1 -0.000040807 0.000068466 0.000101776 10 1 -0.000313708 -0.000512779 -0.000388111 11 6 0.000686196 -0.004307652 -0.000340636 12 6 -0.002500704 -0.000091737 0.001391081 13 6 -0.000074947 0.000082416 -0.002020810 14 6 0.000489323 0.000964478 -0.001867558 15 6 -0.012768720 0.000246869 0.017057235 16 6 0.025648549 -0.000523033 -0.002552628 17 1 0.001043403 -0.000949077 0.000572947 18 1 0.000389599 0.000127451 0.000396299 19 1 -0.000138014 -0.000223631 -0.000032447 20 1 0.000756010 0.001067786 0.001148266 21 1 -0.001829781 -0.001521921 0.000524217 22 1 0.000364938 -0.000041950 0.000271991 23 1 0.000261090 0.000140503 -0.000555072 24 1 0.000062441 0.001995494 -0.001573741 25 1 0.000957699 -0.000283693 0.000024051 26 1 -0.000249157 0.000480996 0.000142349 27 1 -0.000031126 -0.000164501 0.000038287 28 1 -0.000312469 0.000275211 -0.000297756 29 1 -0.011261602 0.006314370 0.000008568 30 1 0.000491723 -0.001528182 0.000025611 ------------------------------------------------------------------- Cartesian Forces: Max 0.025648549 RMS 0.004556053 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007682065 RMS 0.001438324 Search for a saddle point. Step number 11 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02269 0.00063 0.00082 0.00164 0.00334 Eigenvalues --- 0.00441 0.00750 0.00916 0.01098 0.01332 Eigenvalues --- 0.01685 0.01993 0.02424 0.02562 0.02887 Eigenvalues --- 0.02961 0.03050 0.03060 0.03099 0.03112 Eigenvalues --- 0.03227 0.03398 0.03428 0.03529 0.03758 Eigenvalues --- 0.03824 0.04302 0.04407 0.04547 0.04929 Eigenvalues --- 0.05057 0.05507 0.05732 0.06441 0.06474 Eigenvalues --- 0.06519 0.06655 0.06706 0.07038 0.07075 Eigenvalues --- 0.07177 0.07307 0.07602 0.08450 0.09132 Eigenvalues --- 0.09216 0.09572 0.09586 0.10870 0.13604 Eigenvalues --- 0.14061 0.16226 0.16251 0.21462 0.23622 Eigenvalues --- 0.24200 0.24472 0.24740 0.25018 0.25252 Eigenvalues --- 0.25398 0.25406 0.25431 0.25431 0.25457 Eigenvalues --- 0.25466 0.25970 0.26048 0.26546 0.27214 Eigenvalues --- 0.27415 0.27506 0.31048 0.31405 0.32571 Eigenvalues --- 0.33839 0.34022 0.34585 0.34762 0.38402 Eigenvalues --- 0.39140 0.45399 0.45447 0.58470 Eigenvectors required to have negative eigenvalues: R6 D24 D23 D20 D37 1 0.56365 0.28699 0.20838 0.19874 -0.17793 A8 D39 D3 D38 D40 1 0.16286 -0.15519 -0.14791 -0.14288 -0.13746 RFO step: Lambda0=4.755737956D-04 Lambda=-1.52371445D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.792 Iteration 1 RMS(Cart)= 0.08895384 RMS(Int)= 0.00419150 Iteration 2 RMS(Cart)= 0.00646569 RMS(Int)= 0.00113118 Iteration 3 RMS(Cart)= 0.00004185 RMS(Int)= 0.00113062 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00113062 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81678 0.00098 0.00000 0.00390 0.00381 2.82059 R2 2.90754 -0.00002 0.00000 0.00059 0.00068 2.90821 R3 2.09619 -0.00011 0.00000 -0.00133 -0.00133 2.09486 R4 2.10712 -0.00015 0.00000 -0.00270 -0.00270 2.10442 R5 2.67181 -0.00030 0.00000 -0.01839 -0.01845 2.65337 R6 4.74554 -0.00691 0.00000 -0.16848 -0.16842 4.57712 R7 2.03589 0.00045 0.00000 0.00588 0.00588 2.04177 R8 2.83909 -0.00035 0.00000 -0.00910 -0.00911 2.82998 R9 2.58058 0.00768 0.00000 0.03578 0.03544 2.61602 R10 2.90056 0.00059 0.00000 0.00441 0.00458 2.90514 R11 2.09349 0.00005 0.00000 -0.00051 -0.00051 2.09298 R12 2.09697 0.00004 0.00000 0.00063 0.00063 2.09760 R13 2.89776 0.00046 0.00000 0.00265 0.00266 2.90041 R14 2.08867 -0.00006 0.00000 -0.00023 -0.00023 2.08844 R15 2.09337 -0.00001 0.00000 -0.00028 -0.00028 2.09309 R16 2.08947 -0.00006 0.00000 -0.00026 -0.00026 2.08921 R17 2.09167 -0.00005 0.00000 0.00054 0.00054 2.09221 R18 2.94281 0.00034 0.00000 0.01095 0.01115 2.95396 R19 2.79843 0.00161 0.00000 0.01277 0.01214 2.81057 R20 2.09615 0.00001 0.00000 -0.00307 -0.00307 2.09308 R21 2.09129 -0.00038 0.00000 -0.00753 -0.00753 2.08376 R22 2.92754 0.00031 0.00000 0.00680 0.00746 2.93500 R23 2.08737 -0.00004 0.00000 0.00049 0.00049 2.08786 R24 2.08614 -0.00006 0.00000 -0.00215 -0.00215 2.08399 R25 2.93299 0.00031 0.00000 0.01302 0.01358 2.94657 R26 2.08589 -0.00006 0.00000 -0.00202 -0.00202 2.08387 R27 2.08856 -0.00002 0.00000 -0.00005 -0.00005 2.08852 R28 2.80915 0.00053 0.00000 -0.00476 -0.00507 2.80408 R29 2.09659 0.00012 0.00000 -0.00289 -0.00289 2.09369 R30 2.08482 -0.00014 0.00000 -0.00246 -0.00246 2.08236 R31 2.76691 -0.00640 0.00000 -0.05791 -0.05837 2.70853 R32 2.02345 0.00051 0.00000 0.00633 0.00633 2.02978 A1 1.99432 -0.00066 0.00000 -0.01063 -0.01093 1.98339 A2 1.93276 0.00006 0.00000 -0.00163 -0.00178 1.93098 A3 1.87101 0.00054 0.00000 0.00900 0.00932 1.88033 A4 1.91801 0.00024 0.00000 0.00559 0.00589 1.92390 A5 1.90447 -0.00007 0.00000 -0.00353 -0.00365 1.90082 A6 1.83571 -0.00005 0.00000 0.00225 0.00220 1.83791 A7 2.06216 0.00068 0.00000 0.02405 0.02277 2.08493 A8 2.43317 0.00030 0.00000 0.01117 0.01111 2.44428 A9 2.07710 -0.00144 0.00000 -0.03680 -0.03678 2.04032 A10 1.16801 0.00138 0.00000 0.02410 0.02312 1.19113 A11 2.14200 0.00067 0.00000 0.01176 0.01291 2.15491 A12 1.26804 -0.00002 0.00000 -0.01009 -0.00952 1.25851 A13 2.11653 0.00100 0.00000 0.02038 0.01968 2.13621 A14 1.98539 -0.00277 0.00000 -0.03747 -0.03767 1.94773 A15 2.18108 0.00179 0.00000 0.01755 0.01814 2.19922 A16 1.95844 -0.00055 0.00000 -0.00470 -0.00515 1.95330 A17 1.92202 0.00009 0.00000 0.00160 0.00178 1.92380 A18 1.89384 0.00023 0.00000 0.00183 0.00192 1.89576 A19 1.92557 0.00026 0.00000 0.00164 0.00170 1.92727 A20 1.91257 -0.00001 0.00000 -0.00101 -0.00082 1.91175 A21 1.84784 0.00002 0.00000 0.00097 0.00091 1.84874 A22 1.94557 0.00040 0.00000 0.00342 0.00281 1.94838 A23 1.92044 -0.00005 0.00000 -0.00141 -0.00127 1.91916 A24 1.91158 -0.00020 0.00000 -0.00139 -0.00115 1.91042 A25 1.92111 -0.00013 0.00000 -0.00250 -0.00235 1.91876 A26 1.90904 -0.00012 0.00000 0.00095 0.00116 1.91021 A27 1.85383 0.00008 0.00000 0.00080 0.00070 1.85453 A28 1.94962 0.00048 0.00000 0.00793 0.00802 1.95764 A29 1.91478 -0.00015 0.00000 -0.00138 -0.00149 1.91330 A30 1.91277 -0.00018 0.00000 -0.00303 -0.00299 1.90978 A31 1.91292 -0.00009 0.00000 0.00095 0.00116 1.91407 A32 1.91481 -0.00013 0.00000 -0.00474 -0.00500 1.90981 A33 1.85664 0.00004 0.00000 -0.00016 -0.00015 1.85648 A34 1.88085 -0.00081 0.00000 -0.03179 -0.03363 1.84722 A35 1.90142 -0.00031 0.00000 0.00529 0.00574 1.90715 A36 1.94250 0.00044 0.00000 0.00082 0.00154 1.94404 A37 1.91905 0.00033 0.00000 0.00052 0.00102 1.92007 A38 1.97810 0.00024 0.00000 0.01882 0.01914 1.99724 A39 1.84099 0.00012 0.00000 0.00732 0.00691 1.84790 A40 1.96537 0.00008 0.00000 0.00854 0.00829 1.97365 A41 1.91077 -0.00036 0.00000 -0.00910 -0.00916 1.90162 A42 1.90364 0.00033 0.00000 0.00361 0.00379 1.90743 A43 1.90975 0.00021 0.00000 -0.00651 -0.00628 1.90347 A44 1.90617 -0.00026 0.00000 0.00190 0.00178 1.90795 A45 1.86544 0.00000 0.00000 0.00126 0.00124 1.86668 A46 1.95761 0.00003 0.00000 0.00735 0.00829 1.96590 A47 1.91235 -0.00017 0.00000 0.00038 0.00012 1.91246 A48 1.90668 0.00012 0.00000 -0.00475 -0.00507 1.90161 A49 1.91112 0.00030 0.00000 0.00165 0.00148 1.91260 A50 1.91427 -0.00036 0.00000 -0.00841 -0.00882 1.90545 A51 1.85920 0.00008 0.00000 0.00357 0.00372 1.86292 A52 1.86300 -0.00128 0.00000 -0.03149 -0.03204 1.83096 A53 1.90134 0.00004 0.00000 0.00865 0.00908 1.91042 A54 1.95928 0.00036 0.00000 -0.00194 -0.00198 1.95730 A55 1.91250 0.00049 0.00000 0.00699 0.00705 1.91955 A56 1.97679 0.00043 0.00000 0.01532 0.01538 1.99218 A57 1.85022 0.00000 0.00000 0.00356 0.00337 1.85359 A58 2.30239 0.00007 0.00000 0.01869 0.01751 2.31991 A59 1.95885 -0.00205 0.00000 -0.04083 -0.04184 1.91700 A60 2.01103 0.00170 0.00000 0.00860 0.00680 2.01783 A61 2.00417 -0.00294 0.00000 -0.11320 -0.11345 1.89073 A62 1.14600 0.00331 0.00000 0.04016 0.04064 1.18664 A63 1.77410 0.00282 0.00000 0.16149 0.16399 1.93809 A64 1.96627 0.00027 0.00000 -0.00119 0.00120 1.96747 A65 2.13537 -0.00072 0.00000 -0.02545 -0.02372 2.11165 A66 2.14326 -0.00049 0.00000 -0.00459 -0.01511 2.12815 D1 0.23756 -0.00167 0.00000 -0.05678 -0.05652 0.18103 D2 1.74961 0.00146 0.00000 0.01451 0.01362 1.76323 D3 -2.83925 -0.00017 0.00000 -0.04049 -0.04068 -2.87993 D4 2.41463 -0.00181 0.00000 -0.05883 -0.05845 2.35618 D5 -2.35650 0.00132 0.00000 0.01247 0.01169 -2.34481 D6 -0.66218 -0.00030 0.00000 -0.04253 -0.04262 -0.70479 D7 -1.87498 -0.00154 0.00000 -0.05200 -0.05157 -1.92655 D8 -0.36293 0.00159 0.00000 0.01930 0.01858 -0.34436 D9 1.33139 -0.00004 0.00000 -0.03571 -0.03573 1.29566 D10 0.58380 0.00027 0.00000 0.01374 0.01324 0.59705 D11 2.70866 0.00038 0.00000 0.01928 0.01907 2.72773 D12 -1.54207 0.00024 0.00000 0.01654 0.01631 -1.52575 D13 -1.60108 0.00050 0.00000 0.01949 0.01919 -1.58190 D14 0.52378 0.00061 0.00000 0.02503 0.02501 0.54878 D15 2.55623 0.00047 0.00000 0.02229 0.02226 2.57849 D16 2.67771 0.00047 0.00000 0.01571 0.01537 2.69308 D17 -1.48061 0.00058 0.00000 0.02125 0.02119 -1.45942 D18 0.55184 0.00044 0.00000 0.01851 0.01844 0.57028 D19 -0.65894 0.00216 0.00000 0.08363 0.08450 -0.57444 D20 2.50183 0.00080 0.00000 0.05808 0.05852 2.56035 D21 -3.01667 0.00141 0.00000 0.06458 0.06400 -2.95267 D22 0.14409 0.00005 0.00000 0.03903 0.03802 0.18211 D23 2.41530 0.00051 0.00000 0.06480 0.06565 2.48095 D24 -0.70712 -0.00085 0.00000 0.03925 0.03967 -0.66745 D25 -0.17069 -0.00074 0.00000 -0.05121 -0.05130 -0.22198 D26 -2.00098 -0.00326 0.00000 -0.10331 -0.10182 -2.10280 D27 2.17180 -0.00148 0.00000 -0.03182 -0.03544 2.13636 D28 1.69535 0.00178 0.00000 0.01109 0.00913 1.70447 D29 -0.13495 -0.00073 0.00000 -0.04101 -0.04140 -0.17634 D30 -2.24535 0.00104 0.00000 0.03047 0.02498 -2.22037 D31 -2.17085 0.00146 0.00000 0.01516 0.01514 -2.15570 D32 2.28205 -0.00105 0.00000 -0.03694 -0.03538 2.24667 D33 0.17164 0.00072 0.00000 0.03455 0.03100 0.20264 D34 0.18262 -0.00141 0.00000 -0.06293 -0.06347 0.11915 D35 2.33485 -0.00141 0.00000 -0.06296 -0.06361 2.27123 D36 -1.93322 -0.00121 0.00000 -0.05990 -0.06046 -1.99368 D37 -2.98039 0.00005 0.00000 -0.03501 -0.03423 -3.01462 D38 -0.82816 0.00005 0.00000 -0.03504 -0.03437 -0.86254 D39 1.18696 0.00025 0.00000 -0.03198 -0.03122 1.15573 D40 3.06366 0.00185 0.00000 0.04208 0.04377 3.10743 D41 -0.24728 -0.00025 0.00000 -0.06260 -0.05970 -0.30699 D42 -0.05794 0.00045 0.00000 0.01543 0.01667 -0.04127 D43 2.91431 -0.00165 0.00000 -0.08925 -0.08681 2.82750 D44 0.64926 0.00006 0.00000 0.01543 0.01550 0.66476 D45 2.78571 0.00014 0.00000 0.01359 0.01354 2.79925 D46 -1.46586 0.00009 0.00000 0.01294 0.01298 -1.45287 D47 -1.50098 0.00015 0.00000 0.01549 0.01561 -1.48537 D48 0.63547 0.00023 0.00000 0.01366 0.01365 0.64912 D49 2.66710 0.00019 0.00000 0.01300 0.01309 2.68019 D50 2.75430 -0.00001 0.00000 0.01396 0.01401 2.76831 D51 -1.39243 0.00006 0.00000 0.01213 0.01204 -1.38039 D52 0.63919 0.00002 0.00000 0.01147 0.01149 0.65068 D53 -1.03573 0.00018 0.00000 0.00445 0.00442 -1.03131 D54 3.12152 0.00011 0.00000 0.00026 0.00012 3.12163 D55 1.08896 0.00018 0.00000 0.00264 0.00251 1.09147 D56 3.11139 0.00007 0.00000 0.00566 0.00577 3.11716 D57 0.98545 -0.00001 0.00000 0.00147 0.00146 0.98692 D58 -1.04710 0.00007 0.00000 0.00385 0.00386 -1.04324 D59 1.08085 0.00011 0.00000 0.00558 0.00559 1.08644 D60 -1.04508 0.00003 0.00000 0.00139 0.00128 -1.04380 D61 -3.07764 0.00011 0.00000 0.00377 0.00368 -3.07396 D62 -0.44541 -0.00030 0.00000 0.01867 0.01843 -0.42697 D63 1.68320 -0.00024 0.00000 0.00967 0.00947 1.69267 D64 -2.56443 -0.00025 0.00000 0.00811 0.00793 -2.55650 D65 1.63613 -0.00055 0.00000 0.00405 0.00382 1.63995 D66 -2.51845 -0.00048 0.00000 -0.00496 -0.00514 -2.52359 D67 -0.48289 -0.00050 0.00000 -0.00652 -0.00668 -0.48957 D68 -2.62435 -0.00034 0.00000 0.01659 0.01662 -2.60774 D69 -0.49575 -0.00027 0.00000 0.00759 0.00766 -0.48809 D70 1.53981 -0.00029 0.00000 0.00602 0.00612 1.54592 D71 -1.88890 -0.00281 0.00000 -0.04742 -0.04553 -1.93442 D72 -0.62168 0.00020 0.00000 -0.03516 -0.03541 -0.65709 D73 2.23345 -0.00329 0.00000 -0.14936 -0.15030 2.08314 D74 2.32401 -0.00215 0.00000 -0.03538 -0.03357 2.29044 D75 -2.69196 0.00087 0.00000 -0.02313 -0.02346 -2.71541 D76 0.16317 -0.00262 0.00000 -0.13732 -0.13835 0.02482 D77 0.26857 -0.00267 0.00000 -0.05697 -0.05558 0.21299 D78 1.53579 0.00034 0.00000 -0.04472 -0.04547 1.49032 D79 -1.89227 -0.00315 0.00000 -0.15892 -0.16036 -2.05263 D80 1.07912 -0.00040 0.00000 -0.00825 -0.00858 1.07054 D81 -3.07783 -0.00011 0.00000 -0.00096 -0.00099 -3.07881 D82 -1.04716 -0.00004 0.00000 0.00084 0.00066 -1.04650 D83 -1.05007 -0.00014 0.00000 0.00222 0.00201 -1.04806 D84 1.07617 0.00014 0.00000 0.00951 0.00960 1.08577 D85 3.10684 0.00021 0.00000 0.01131 0.01124 3.11808 D86 -3.08648 -0.00011 0.00000 0.00332 0.00307 -3.08341 D87 -0.96024 0.00017 0.00000 0.01061 0.01066 -0.94958 D88 1.07043 0.00025 0.00000 0.01240 0.01231 1.08273 D89 -0.52012 -0.00001 0.00000 0.01906 0.01926 -0.50086 D90 1.54356 -0.00012 0.00000 0.01452 0.01465 1.55820 D91 -2.69589 0.00012 0.00000 0.02324 0.02343 -2.67247 D92 -2.64706 -0.00002 0.00000 0.01251 0.01245 -2.63461 D93 -0.58338 -0.00013 0.00000 0.00796 0.00783 -0.57555 D94 1.46035 0.00011 0.00000 0.01669 0.01661 1.47697 D95 1.60181 -0.00009 0.00000 0.01209 0.01218 1.61399 D96 -2.61769 -0.00020 0.00000 0.00754 0.00756 -2.61013 D97 -0.57396 0.00004 0.00000 0.01626 0.01634 -0.55762 D98 2.40390 -0.00343 0.00000 -0.15365 -0.15356 2.25034 D99 -0.56437 -0.00099 0.00000 -0.04284 -0.04196 -0.60633 D100 0.34755 -0.00301 0.00000 -0.14993 -0.15006 0.19748 D101 -2.62073 -0.00058 0.00000 -0.03912 -0.03846 -2.65919 D102 -1.71426 -0.00362 0.00000 -0.16885 -0.16926 -1.88352 D103 1.60065 -0.00118 0.00000 -0.05803 -0.05765 1.54300 D104 0.13889 0.00029 0.00000 0.03843 0.03772 0.17660 D105 -1.74775 0.00276 0.00000 0.15486 0.15378 -1.59397 D106 1.68180 0.00631 0.00000 0.27359 0.27149 1.95329 D107 3.14140 -0.00153 0.00000 -0.04549 -0.04381 3.09759 D108 1.25476 0.00093 0.00000 0.07095 0.07225 1.32702 D109 -1.59887 0.00449 0.00000 0.18967 0.18996 -1.40891 Item Value Threshold Converged? Maximum Force 0.007682 0.000450 NO RMS Force 0.001438 0.000300 NO Maximum Displacement 0.432288 0.001800 NO RMS Displacement 0.092439 0.001200 NO Predicted change in Energy=-1.063167D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.201984 -1.532466 0.200308 2 6 0 1.120505 -0.814094 0.936636 3 6 0 0.609883 0.385711 0.415833 4 6 0 1.456916 1.350505 -0.355140 5 6 0 2.859267 0.786229 -0.635139 6 6 0 2.812358 -0.714851 -0.951797 7 1 0 2.996805 -1.863423 0.898600 8 1 0 0.955470 1.627653 -1.302994 9 1 0 3.325722 1.333944 -1.474064 10 1 0 3.832727 -1.081700 -1.167530 11 6 0 -1.854922 -1.476800 -0.089119 12 6 0 -2.513694 -0.398385 -1.009193 13 6 0 -2.930321 0.885381 -0.240691 14 6 0 -1.717611 1.609925 0.419354 15 6 0 -0.736706 0.532802 0.701239 16 6 0 -1.296485 -0.733554 1.071813 17 1 0 -2.631420 -2.188124 0.254197 18 1 0 -1.801642 -0.125261 -1.808613 19 1 0 -3.444587 1.577187 -0.928419 20 1 0 -1.286691 2.336253 -0.297776 21 1 0 -2.014408 2.192654 1.306261 22 1 0 -3.661029 0.613597 0.542670 23 1 0 -3.399690 -0.832178 -1.502147 24 1 0 -1.116302 -2.080383 -0.642319 25 1 0 1.765674 -2.469609 -0.213853 26 1 0 2.220668 -0.878464 -1.873162 27 1 0 3.508442 0.957142 0.245865 28 1 0 1.544798 2.290258 0.229027 29 1 0 -1.633804 -0.934949 2.071502 30 1 0 0.827864 -1.220313 1.894098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492593 0.000000 3 C 2.502127 1.404102 0.000000 4 C 3.029054 2.543097 1.497561 0.000000 5 C 2.550753 2.838098 2.514893 1.537334 0.000000 6 C 1.538960 2.537399 2.816477 2.541440 1.534833 7 H 1.108551 2.150126 3.314976 3.777890 3.064625 8 H 3.714844 3.317425 2.148538 1.107559 2.185971 9 H 3.504656 3.910054 3.441894 2.178234 1.105155 10 H 2.175659 3.443148 3.879053 3.495722 2.172607 11 C 4.067598 3.216290 3.130366 4.362647 5.257663 12 C 4.998665 4.143244 3.521681 4.387726 5.514702 13 C 5.690432 4.547912 3.635070 4.413308 5.803856 14 C 5.028502 3.768070 2.629818 3.277920 4.768464 15 C 3.626591 2.306247 1.384339 2.568375 3.844627 16 C 3.692840 2.422107 2.305928 3.736403 4.742752 17 H 4.877970 4.053471 4.142077 5.441294 6.307562 18 H 4.695211 4.068147 3.320347 3.861174 4.892027 19 H 6.544289 5.480576 4.434563 4.940117 6.360047 20 H 5.233157 4.152476 2.812623 2.915883 4.439072 21 H 5.733901 4.359454 3.308294 3.939487 5.431370 22 H 6.252817 5.005655 4.278868 5.248091 6.628069 23 H 5.896398 5.136162 4.608533 5.446682 6.522690 24 H 3.467168 3.016603 3.190771 4.298245 4.901292 25 H 1.113612 2.116742 3.144075 3.835174 3.460333 26 H 2.174245 3.018189 3.071199 2.802858 2.170648 27 H 2.811949 3.052324 2.959234 2.173638 1.107613 28 H 3.878909 3.212123 2.129850 1.110004 2.176400 29 H 4.309485 2.981400 3.085371 4.545815 5.520511 30 H 2.203309 1.080457 2.193649 3.473310 3.814426 6 7 8 9 10 6 C 0.000000 7 H 2.185683 0.000000 8 H 3.009766 4.604528 0.000000 9 H 2.175745 3.995107 2.394499 0.000000 10 H 1.105564 2.361938 3.954433 2.487238 0.000000 11 C 4.807108 4.966319 4.359980 6.054538 5.802449 12 C 5.335754 6.012621 4.028182 6.108670 6.385064 13 C 6.003730 6.632098 4.096197 6.392221 7.104030 14 C 5.273069 5.875334 3.179962 5.394108 6.369403 15 C 4.109139 4.440715 2.842378 4.677296 5.194095 16 C 4.580168 4.442853 4.035630 5.667525 5.607555 17 H 5.767120 5.674293 5.463587 7.132980 6.710490 18 H 4.729772 5.777136 3.306058 5.341447 5.750814 19 H 6.663583 7.527770 4.416260 6.796615 7.751525 20 H 5.151620 6.116939 2.557317 4.864426 6.216696 21 H 6.070427 6.459892 3.993447 6.081495 7.143530 22 H 6.775171 7.112600 5.074136 7.307586 7.871162 23 H 6.237483 6.909574 5.005782 7.065695 7.244452 24 H 4.170710 4.397630 4.298634 5.664009 5.076031 25 H 2.172391 1.766550 4.316272 4.299871 2.666176 26 H 1.107149 3.042235 2.864688 2.505030 1.771427 27 H 2.171287 2.939969 3.060427 1.770176 2.501943 28 H 3.468678 4.450811 1.770153 2.643245 4.307561 29 H 5.381183 4.866241 4.965732 6.505060 6.355770 30 H 3.506112 2.471621 4.283525 4.909994 4.292083 11 12 13 14 15 11 C 0.000000 12 C 1.563168 0.000000 13 C 2.599876 1.553134 0.000000 14 C 3.131338 2.589943 1.559260 0.000000 15 C 2.431784 2.636355 2.413191 1.483856 0.000000 16 C 1.487290 2.434034 2.648214 2.468795 1.433295 17 H 1.107609 2.193897 3.127410 3.909924 3.345628 18 H 2.187729 1.104848 2.180296 2.825202 2.804726 19 H 3.543768 2.185399 1.102739 2.190892 3.328534 20 H 3.860803 3.080567 2.193127 1.107935 2.133765 21 H 3.929048 3.510569 2.222819 1.101937 2.180295 22 H 2.833892 2.179166 1.105195 2.187408 2.929733 23 H 2.190547 1.102801 2.182106 3.533472 3.716122 24 H 1.102680 2.217300 3.499675 3.886785 2.962764 25 H 3.756320 4.820324 5.771398 5.401557 4.014196 26 H 4.489014 4.836435 5.684082 5.192085 4.167166 27 H 5.899319 6.299107 6.457519 5.269521 4.290538 28 H 5.084294 5.023280 4.713916 3.338022 2.918373 29 H 2.238478 3.248506 3.215711 3.035293 2.199249 30 H 3.346084 4.502297 4.807830 4.082225 2.635186 16 17 18 19 20 16 C 0.000000 17 H 2.136895 0.000000 18 H 2.986981 3.033006 0.000000 19 H 3.735611 4.029564 2.524349 0.000000 20 H 3.361486 4.752154 2.933744 2.372847 0.000000 21 H 3.022098 4.547391 3.888501 2.723602 1.767237 22 H 2.772342 2.998825 3.087356 1.771851 3.051455 23 H 3.325428 2.348101 1.774095 2.477139 3.994275 24 H 2.187387 1.763784 2.377485 4.345179 4.433330 25 H 3.747484 4.430885 4.556859 6.635810 5.693881 26 H 4.589579 5.457437 4.092732 6.246428 5.011768 27 H 5.160229 6.898599 5.795642 7.078701 5.019044 28 H 4.233983 6.123507 4.602756 5.171278 2.880446 29 H 1.074115 2.422454 3.967248 4.311529 4.053977 30 H 2.329366 3.948744 4.671564 5.834933 4.682395 21 22 23 24 25 21 H 0.000000 22 H 2.405796 0.000000 23 H 4.353823 2.517904 0.000000 24 H 4.781465 3.890677 2.740654 0.000000 25 H 6.191644 6.287097 5.569728 2.939534 0.000000 26 H 6.121794 6.531221 5.632780 3.754323 2.343515 27 H 5.757847 7.183831 7.347074 5.603899 3.871847 28 H 3.719934 5.478157 6.098732 5.190683 4.785526 29 H 3.242276 2.974049 3.987466 2.990762 4.374297 30 H 4.480224 5.033860 5.436667 3.309519 2.623678 26 27 28 29 30 26 H 0.000000 27 H 3.085140 0.000000 28 H 3.862227 2.373474 0.000000 29 H 5.515479 5.775435 4.888781 0.000000 30 H 4.031006 3.826679 3.951020 2.484495 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.303539 -1.360794 -0.177390 2 6 0 -1.125974 -0.821802 -0.919456 3 6 0 -0.548495 0.391114 -0.510976 4 6 0 -1.355544 1.504339 0.082398 5 6 0 -2.813488 1.085851 0.332726 6 6 0 -2.909119 -0.364142 0.826778 7 1 0 -3.081740 -1.714387 -0.883265 8 1 0 -0.887965 1.857436 1.022281 9 1 0 -3.280282 1.766087 1.068083 10 1 0 -3.967007 -0.623894 1.015649 11 6 0 1.720828 -1.575222 0.373833 12 6 0 2.412811 -0.444473 1.202121 13 6 0 2.977511 0.700053 0.317021 14 6 0 1.868669 1.427070 -0.503471 15 6 0 0.819767 0.400301 -0.721141 16 6 0 1.293155 -0.940497 -0.901413 17 1 0 2.454192 -2.379732 0.169530 18 1 0 1.681210 -0.022348 1.914342 19 1 0 3.507036 1.430527 0.951091 20 1 0 1.458977 2.266404 0.092507 21 1 0 2.262929 1.872332 -1.431138 22 1 0 3.726865 0.279826 -0.378202 23 1 0 3.230213 -0.879750 1.800918 24 1 0 0.904360 -2.048927 0.943820 25 1 0 -1.970673 -2.270034 0.372713 26 1 0 -2.386699 -0.457247 1.798472 27 1 0 -3.394806 1.195466 -0.603682 28 1 0 -1.331803 2.369054 -0.613169 29 1 0 1.669319 -1.288086 -1.845555 30 1 0 -0.813622 -1.363523 -1.800569 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7671178 0.6406852 0.5627035 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 413.9179275842 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= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\product opt TS pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999852 -0.010757 0.007945 0.010820 Ang= -1.97 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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) = 0.963570900701E-01 A.U. after 18 cycles NFock= 17 Conv=0.31D-08 -V/T= 1.0022 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 0.001343116 -0.001903831 0.001588224 2 6 -0.007164760 0.001425088 -0.007824045 3 6 0.006301180 0.001527687 -0.001841385 4 6 -0.000029188 -0.000974600 -0.001785683 5 6 0.000191454 -0.000184123 0.000472388 6 6 0.000256171 0.000194988 -0.000115975 7 1 0.000218137 0.001099360 0.000210962 8 1 0.000047611 -0.000719312 -0.000358081 9 1 -0.000019150 0.000108797 0.000124178 10 1 -0.000186809 -0.000240291 -0.000345693 11 6 -0.001627276 -0.001820440 -0.000106658 12 6 -0.002047979 -0.000214292 0.000985260 13 6 0.000179177 0.000255203 -0.001833367 14 6 -0.000164676 0.000825200 -0.002858908 15 6 0.000535244 0.006393310 0.009728096 16 6 0.011129886 -0.008417154 0.004196386 17 1 0.000947664 -0.000912960 0.000269208 18 1 0.000118510 0.000022459 0.000150651 19 1 0.000114653 -0.000194418 -0.000174719 20 1 0.000390535 0.000964088 0.001055299 21 1 -0.001521180 -0.001692071 0.000500134 22 1 0.000006367 0.000204375 0.000057263 23 1 0.000080173 0.000146066 -0.000107923 24 1 0.000535919 0.001898059 -0.001438443 25 1 0.000530067 -0.000454010 0.000392239 26 1 -0.000156250 0.000338124 0.000079406 27 1 -0.000114970 -0.000269871 0.000015890 28 1 -0.000330239 0.000268830 -0.000477544 29 1 -0.009258496 0.003015429 -0.001109768 30 1 -0.000304893 -0.000689691 0.000552610 ------------------------------------------------------------------- Cartesian Forces: Max 0.011129886 RMS 0.002708303 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004088663 RMS 0.000857578 Search for a saddle point. Step number 12 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02342 0.00066 0.00082 0.00221 0.00338 Eigenvalues --- 0.00674 0.00801 0.00917 0.01190 0.01336 Eigenvalues --- 0.01686 0.02133 0.02424 0.02582 0.02886 Eigenvalues --- 0.02964 0.03051 0.03060 0.03099 0.03111 Eigenvalues --- 0.03228 0.03398 0.03428 0.03550 0.03756 Eigenvalues --- 0.03822 0.04305 0.04406 0.04561 0.04921 Eigenvalues --- 0.05121 0.05514 0.05720 0.06439 0.06470 Eigenvalues --- 0.06517 0.06653 0.06702 0.07038 0.07073 Eigenvalues --- 0.07173 0.07302 0.07594 0.08426 0.09131 Eigenvalues --- 0.09209 0.09572 0.09585 0.10904 0.13493 Eigenvalues --- 0.14017 0.16211 0.16234 0.21572 0.23620 Eigenvalues --- 0.24200 0.24466 0.24739 0.25017 0.25255 Eigenvalues --- 0.25398 0.25406 0.25431 0.25431 0.25457 Eigenvalues --- 0.25466 0.25966 0.26050 0.26545 0.27224 Eigenvalues --- 0.27414 0.27508 0.31044 0.31398 0.32618 Eigenvalues --- 0.33825 0.34021 0.34582 0.34759 0.38395 Eigenvalues --- 0.39134 0.45387 0.45493 0.58171 Eigenvectors required to have negative eigenvalues: R6 D24 D23 D20 D37 1 0.54586 0.28220 0.21048 0.19727 -0.17840 A8 D39 D3 D38 A62 1 0.16004 -0.15614 -0.14874 -0.14456 -0.13080 RFO step: Lambda0=1.264609366D-04 Lambda=-6.70351143D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.956 Iteration 1 RMS(Cart)= 0.09714586 RMS(Int)= 0.00339388 Iteration 2 RMS(Cart)= 0.00551122 RMS(Int)= 0.00093856 Iteration 3 RMS(Cart)= 0.00001890 RMS(Int)= 0.00093837 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00093837 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82059 0.00132 0.00000 0.00367 0.00326 2.82386 R2 2.90821 -0.00011 0.00000 0.00109 0.00099 2.90920 R3 2.09486 -0.00004 0.00000 0.00046 0.00046 2.09532 R4 2.10442 0.00003 0.00000 -0.00375 -0.00375 2.10068 R5 2.65337 -0.00025 0.00000 -0.00330 -0.00380 2.64957 R6 4.57712 -0.00090 0.00000 -0.19001 -0.19123 4.38589 R7 2.04177 0.00083 0.00000 0.00563 0.00563 2.04740 R8 2.82998 0.00017 0.00000 -0.00841 -0.00836 2.82162 R9 2.61602 0.00318 0.00000 0.01874 0.01974 2.63577 R10 2.90514 -0.00036 0.00000 0.00289 0.00323 2.90837 R11 2.09298 0.00010 0.00000 0.00137 0.00137 2.09435 R12 2.09760 -0.00005 0.00000 -0.00128 -0.00128 2.09632 R13 2.90041 -0.00046 0.00000 0.00080 0.00113 2.90154 R14 2.08844 -0.00005 0.00000 0.00012 0.00012 2.08856 R15 2.09309 -0.00010 0.00000 -0.00089 -0.00089 2.09219 R16 2.08921 -0.00003 0.00000 -0.00020 -0.00020 2.08901 R17 2.09221 -0.00003 0.00000 -0.00004 -0.00004 2.09216 R18 2.95396 0.00095 0.00000 0.00537 0.00513 2.95909 R19 2.81057 0.00139 0.00000 0.01231 0.01227 2.82284 R20 2.09308 0.00001 0.00000 -0.00395 -0.00395 2.08913 R21 2.08376 0.00004 0.00000 -0.00116 -0.00116 2.08261 R22 2.93500 0.00005 0.00000 0.00047 0.00034 2.93534 R23 2.08786 -0.00003 0.00000 0.00194 0.00194 2.08980 R24 2.08399 -0.00007 0.00000 -0.00128 -0.00128 2.08271 R25 2.94657 0.00107 0.00000 0.00817 0.00823 2.95480 R26 2.08387 -0.00007 0.00000 -0.00107 -0.00107 2.08281 R27 2.08852 -0.00001 0.00000 0.00106 0.00106 2.08958 R28 2.80408 0.00124 0.00000 -0.00073 -0.00050 2.80358 R29 2.09369 0.00010 0.00000 -0.00426 -0.00426 2.08943 R30 2.08236 -0.00008 0.00000 0.00110 0.00110 2.08346 R31 2.70853 0.00322 0.00000 -0.00312 -0.00171 2.70682 R32 2.02978 0.00131 0.00000 0.00706 0.00706 2.03685 A1 1.98339 0.00045 0.00000 -0.00956 -0.01045 1.97294 A2 1.93098 -0.00018 0.00000 -0.00751 -0.00742 1.92356 A3 1.88033 -0.00009 0.00000 0.01385 0.01423 1.89455 A4 1.92390 -0.00028 0.00000 -0.00199 -0.00186 1.92204 A5 1.90082 -0.00007 0.00000 0.00302 0.00332 1.90414 A6 1.83791 0.00015 0.00000 0.00385 0.00374 1.84165 A7 2.08493 -0.00074 0.00000 0.00887 0.01031 2.09525 A8 2.44428 -0.00019 0.00000 -0.05446 -0.05468 2.38960 A9 2.04032 -0.00032 0.00000 -0.02447 -0.02485 2.01547 A10 1.19113 0.00194 0.00000 0.04230 0.04279 1.23392 A11 2.15491 0.00097 0.00000 0.01250 0.01062 2.16553 A12 1.25851 -0.00036 0.00000 0.03218 0.03253 1.29104 A13 2.13621 0.00073 0.00000 0.01341 0.01204 2.14826 A14 1.94773 -0.00149 0.00000 -0.04802 -0.04805 1.89968 A15 2.19922 0.00075 0.00000 0.03417 0.03341 2.23263 A16 1.95330 0.00006 0.00000 -0.00822 -0.00812 1.94518 A17 1.92380 0.00003 0.00000 -0.00357 -0.00358 1.92022 A18 1.89576 -0.00007 0.00000 0.00978 0.00968 1.90544 A19 1.92727 -0.00009 0.00000 -0.00194 -0.00223 1.92504 A20 1.91175 0.00002 0.00000 0.00454 0.00473 1.91648 A21 1.84874 0.00005 0.00000 0.00020 0.00022 1.84896 A22 1.94838 0.00014 0.00000 0.00164 0.00168 1.95006 A23 1.91916 0.00004 0.00000 -0.00200 -0.00205 1.91711 A24 1.91042 -0.00012 0.00000 0.00063 0.00066 1.91108 A25 1.91876 -0.00019 0.00000 -0.00293 -0.00301 1.91576 A26 1.91021 0.00007 0.00000 0.00168 0.00174 1.91194 A27 1.85453 0.00006 0.00000 0.00097 0.00097 1.85551 A28 1.95764 0.00004 0.00000 0.00349 0.00339 1.96103 A29 1.91330 0.00015 0.00000 -0.00073 -0.00076 1.91254 A30 1.90978 -0.00010 0.00000 -0.00077 -0.00069 1.90909 A31 1.91407 -0.00011 0.00000 0.00046 0.00059 1.91466 A32 1.90981 0.00005 0.00000 -0.00231 -0.00238 1.90743 A33 1.85648 -0.00003 0.00000 -0.00035 -0.00036 1.85612 A34 1.84722 -0.00034 0.00000 -0.00322 -0.00374 1.84348 A35 1.90715 0.00029 0.00000 0.01192 0.01192 1.91908 A36 1.94404 -0.00042 0.00000 -0.01733 -0.01709 1.92695 A37 1.92007 -0.00010 0.00000 0.00406 0.00424 1.92432 A38 1.99724 0.00038 0.00000 -0.00274 -0.00285 1.99439 A39 1.84790 0.00020 0.00000 0.00824 0.00824 1.85613 A40 1.97365 0.00072 0.00000 0.01543 0.01469 1.98835 A41 1.90162 -0.00024 0.00000 -0.01117 -0.01088 1.89074 A42 1.90743 -0.00015 0.00000 0.00229 0.00238 1.90981 A43 1.90347 -0.00043 0.00000 -0.00861 -0.00828 1.89519 A44 1.90795 -0.00005 0.00000 0.00113 0.00118 1.90912 A45 1.86668 0.00012 0.00000 0.00008 -0.00003 1.86665 A46 1.96590 0.00063 0.00000 0.01357 0.01387 1.97978 A47 1.91246 -0.00002 0.00000 -0.00088 -0.00091 1.91155 A48 1.90161 -0.00039 0.00000 -0.00549 -0.00565 1.89596 A49 1.91260 -0.00017 0.00000 0.00031 0.00013 1.91273 A50 1.90545 -0.00020 0.00000 -0.01001 -0.01003 1.89542 A51 1.86292 0.00012 0.00000 0.00181 0.00185 1.86477 A52 1.83096 -0.00014 0.00000 -0.00770 -0.00714 1.82382 A53 1.91042 0.00031 0.00000 0.01496 0.01485 1.92526 A54 1.95730 -0.00057 0.00000 -0.01799 -0.01833 1.93897 A55 1.91955 -0.00012 0.00000 0.00981 0.00949 1.92904 A56 1.99218 0.00031 0.00000 -0.00401 -0.00436 1.98781 A57 1.85359 0.00021 0.00000 0.00625 0.00644 1.86003 A58 2.31991 0.00046 0.00000 -0.00289 -0.00633 2.31358 A59 1.91700 -0.00066 0.00000 -0.03958 -0.04011 1.87689 A60 2.01783 -0.00020 0.00000 0.01568 0.01337 2.03120 A61 1.89073 -0.00077 0.00000 -0.08524 -0.08535 1.80537 A62 1.18664 0.00008 0.00000 0.03701 0.03673 1.22337 A63 1.93809 0.00323 0.00000 0.15742 0.15952 2.09760 A64 1.96747 0.00008 0.00000 0.00082 0.00199 1.96946 A65 2.11165 -0.00153 0.00000 -0.03773 -0.03773 2.07392 A66 2.12815 0.00042 0.00000 -0.01101 -0.01958 2.10858 D1 0.18103 -0.00129 0.00000 -0.03075 -0.03023 0.15081 D2 1.76323 0.00094 0.00000 0.01867 0.01787 1.78111 D3 -2.87993 -0.00016 0.00000 0.00993 0.01037 -2.86956 D4 2.35618 -0.00146 0.00000 -0.04661 -0.04619 2.30999 D5 -2.34481 0.00076 0.00000 0.00281 0.00191 -2.34290 D6 -0.70479 -0.00033 0.00000 -0.00592 -0.00559 -0.71038 D7 -1.92655 -0.00142 0.00000 -0.03821 -0.03768 -1.96424 D8 -0.34436 0.00080 0.00000 0.01121 0.01042 -0.33394 D9 1.29566 -0.00030 0.00000 0.00248 0.00291 1.29858 D10 0.59705 0.00025 0.00000 0.01222 0.01199 0.60903 D11 2.72773 0.00025 0.00000 0.01464 0.01450 2.74223 D12 -1.52575 0.00024 0.00000 0.01336 0.01323 -1.51252 D13 -1.58190 0.00038 0.00000 0.03096 0.03092 -1.55098 D14 0.54878 0.00037 0.00000 0.03338 0.03343 0.58221 D15 2.57849 0.00036 0.00000 0.03210 0.03217 2.61065 D16 2.69308 0.00039 0.00000 0.02573 0.02556 2.71865 D17 -1.45942 0.00038 0.00000 0.02815 0.02808 -1.43134 D18 0.57028 0.00037 0.00000 0.02687 0.02681 0.59710 D19 -0.57444 0.00179 0.00000 0.03959 0.03978 -0.53466 D20 2.56035 0.00083 0.00000 -0.02717 -0.02559 2.53476 D21 -2.95267 0.00124 0.00000 0.08510 0.08383 -2.86884 D22 0.18211 0.00029 0.00000 0.01835 0.01846 0.20057 D23 2.48095 0.00052 0.00000 -0.00572 -0.00619 2.47476 D24 -0.66745 -0.00044 0.00000 -0.07247 -0.07156 -0.73901 D25 -0.22198 -0.00105 0.00000 -0.04427 -0.04380 -0.26578 D26 -2.10280 -0.00141 0.00000 -0.08040 -0.07851 -2.18131 D27 2.13636 -0.00106 0.00000 -0.03612 -0.03829 2.09807 D28 1.70447 -0.00003 0.00000 0.01617 0.01452 1.71899 D29 -0.17634 -0.00038 0.00000 -0.01995 -0.02019 -0.19653 D30 -2.22037 -0.00003 0.00000 0.02432 0.02003 -2.20034 D31 -2.15570 -0.00013 0.00000 -0.03735 -0.03635 -2.19205 D32 2.24667 -0.00048 0.00000 -0.07348 -0.07106 2.17561 D33 0.20264 -0.00013 0.00000 -0.02920 -0.03085 0.17180 D34 0.11915 -0.00093 0.00000 -0.02972 -0.03026 0.08889 D35 2.27123 -0.00099 0.00000 -0.04060 -0.04130 2.22993 D36 -1.99368 -0.00095 0.00000 -0.03676 -0.03749 -2.03117 D37 -3.01462 0.00017 0.00000 0.04735 0.04854 -2.96608 D38 -0.86254 0.00011 0.00000 0.03647 0.03750 -0.82504 D39 1.15573 0.00016 0.00000 0.04031 0.04131 1.19704 D40 3.10743 0.00174 0.00000 0.10534 0.10449 -3.07126 D41 -0.30699 -0.00023 0.00000 -0.01961 -0.01824 -0.32523 D42 -0.04127 0.00074 0.00000 0.03555 0.03493 -0.00634 D43 2.82750 -0.00123 0.00000 -0.08940 -0.08780 2.73970 D44 0.66476 0.00035 0.00000 0.01106 0.01117 0.67593 D45 2.79925 0.00023 0.00000 0.00705 0.00705 2.80629 D46 -1.45287 0.00025 0.00000 0.00744 0.00743 -1.44545 D47 -1.48537 0.00034 0.00000 0.02290 0.02302 -1.46234 D48 0.64912 0.00022 0.00000 0.01889 0.01890 0.66802 D49 2.68019 0.00024 0.00000 0.01927 0.01928 2.69947 D50 2.76831 0.00032 0.00000 0.02110 0.02126 2.78957 D51 -1.38039 0.00019 0.00000 0.01709 0.01714 -1.36325 D52 0.65068 0.00022 0.00000 0.01748 0.01752 0.66819 D53 -1.03131 0.00017 0.00000 -0.00757 -0.00767 -1.03898 D54 3.12163 0.00004 0.00000 -0.00932 -0.00942 3.11221 D55 1.09147 0.00011 0.00000 -0.00784 -0.00795 1.08352 D56 3.11716 0.00016 0.00000 -0.00410 -0.00410 3.11306 D57 0.98692 0.00003 0.00000 -0.00585 -0.00585 0.98107 D58 -1.04324 0.00010 0.00000 -0.00436 -0.00438 -1.04762 D59 1.08644 0.00016 0.00000 -0.00456 -0.00455 1.08189 D60 -1.04380 0.00002 0.00000 -0.00631 -0.00630 -1.05010 D61 -3.07396 0.00009 0.00000 -0.00482 -0.00483 -3.07879 D62 -0.42697 0.00038 0.00000 0.01848 0.01839 -0.40858 D63 1.69267 0.00014 0.00000 0.00983 0.00976 1.70244 D64 -2.55650 0.00006 0.00000 0.00491 0.00495 -2.55155 D65 1.63995 0.00022 0.00000 0.02758 0.02746 1.66741 D66 -2.52359 -0.00002 0.00000 0.01892 0.01883 -2.50475 D67 -0.48957 -0.00010 0.00000 0.01401 0.01402 -0.47555 D68 -2.60774 0.00040 0.00000 0.03480 0.03467 -2.57307 D69 -0.48809 0.00016 0.00000 0.02614 0.02604 -0.46205 D70 1.54592 0.00008 0.00000 0.02123 0.02123 1.56715 D71 -1.93442 0.00018 0.00000 -0.00949 -0.00854 -1.94296 D72 -0.65709 0.00003 0.00000 0.00287 0.00197 -0.65512 D73 2.08314 -0.00241 0.00000 -0.11917 -0.11979 1.96335 D74 2.29044 0.00008 0.00000 -0.02385 -0.02273 2.26771 D75 -2.71541 -0.00007 0.00000 -0.01149 -0.01222 -2.72763 D76 0.02482 -0.00251 0.00000 -0.13353 -0.13399 -0.10917 D77 0.21299 -0.00036 0.00000 -0.03554 -0.03450 0.17849 D78 1.49032 -0.00052 0.00000 -0.02318 -0.02399 1.46633 D79 -2.05263 -0.00295 0.00000 -0.14522 -0.14576 -2.19839 D80 1.07054 -0.00017 0.00000 -0.03239 -0.03234 1.03821 D81 -3.07881 0.00003 0.00000 -0.02335 -0.02323 -3.10204 D82 -1.04650 -0.00005 0.00000 -0.02478 -0.02472 -1.07122 D83 -1.04806 -0.00003 0.00000 -0.02230 -0.02227 -1.07033 D84 1.08577 0.00017 0.00000 -0.01326 -0.01316 1.07261 D85 3.11808 0.00008 0.00000 -0.01470 -0.01465 3.10343 D86 -3.08341 0.00009 0.00000 -0.01816 -0.01823 -3.10164 D87 -0.94958 0.00029 0.00000 -0.00912 -0.00912 -0.95870 D88 1.08273 0.00021 0.00000 -0.01056 -0.01061 1.07212 D89 -0.50086 0.00051 0.00000 0.02645 0.02678 -0.47409 D90 1.55820 0.00045 0.00000 0.04106 0.04128 1.59949 D91 -2.67247 0.00056 0.00000 0.04744 0.04743 -2.62504 D92 -2.63461 0.00022 0.00000 0.01808 0.01825 -2.61637 D93 -0.57555 0.00017 0.00000 0.03269 0.03275 -0.54279 D94 1.47697 0.00028 0.00000 0.03907 0.03890 1.51587 D95 1.61399 0.00029 0.00000 0.02145 0.02166 1.63565 D96 -2.61013 0.00024 0.00000 0.03605 0.03616 -2.57397 D97 -0.55762 0.00035 0.00000 0.04244 0.04231 -0.51531 D98 2.25034 -0.00202 0.00000 -0.15244 -0.15268 2.09766 D99 -0.60633 0.00008 0.00000 -0.01526 -0.01502 -0.62135 D100 0.19748 -0.00226 0.00000 -0.17055 -0.17083 0.02665 D101 -2.65919 -0.00016 0.00000 -0.03338 -0.03318 -2.69236 D102 -1.88352 -0.00265 0.00000 -0.18292 -0.18302 -2.06654 D103 1.54300 -0.00055 0.00000 -0.04575 -0.04536 1.49763 D104 0.17660 0.00025 0.00000 0.01895 0.01893 0.19553 D105 -1.59397 0.00112 0.00000 0.10298 0.10274 -1.49123 D106 1.95329 0.00409 0.00000 0.23326 0.23181 2.18510 D107 3.09759 -0.00121 0.00000 -0.08348 -0.08283 3.01476 D108 1.32702 -0.00034 0.00000 0.00055 0.00098 1.32800 D109 -1.40891 0.00263 0.00000 0.13083 0.13005 -1.27886 Item Value Threshold Converged? Maximum Force 0.004089 0.000450 NO RMS Force 0.000858 0.000300 NO Maximum Displacement 0.440463 0.001800 NO RMS Displacement 0.099492 0.001200 NO Predicted change in Energy=-4.665112D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.093508 -1.543854 0.200405 2 6 0 1.070608 -0.770933 0.968038 3 6 0 0.605366 0.457535 0.477860 4 6 0 1.444163 1.375835 -0.348342 5 6 0 2.806674 0.743999 -0.684490 6 6 0 2.678809 -0.756148 -0.985742 7 1 0 2.907345 -1.877777 0.875379 8 1 0 0.906248 1.647191 -1.278561 9 1 0 3.256974 1.262096 -1.550699 10 1 0 3.669352 -1.168614 -1.251705 11 6 0 -1.692625 -1.463250 -0.087850 12 6 0 -2.360122 -0.399343 -1.023016 13 6 0 -2.876617 0.860617 -0.275676 14 6 0 -1.754124 1.631485 0.492870 15 6 0 -0.742171 0.594238 0.810862 16 6 0 -1.244398 -0.710608 1.122112 17 1 0 -2.432300 -2.235095 0.193768 18 1 0 -1.615041 -0.081829 -1.776007 19 1 0 -3.366488 1.539262 -0.992791 20 1 0 -1.316219 2.415440 -0.152248 21 1 0 -2.161113 2.144978 1.379564 22 1 0 -3.650390 0.548505 0.449970 23 1 0 -3.193670 -0.865996 -1.572661 24 1 0 -0.883218 -1.988783 -0.620043 25 1 0 1.621017 -2.475620 -0.179444 26 1 0 2.033766 -0.896994 -1.874454 27 1 0 3.502607 0.893517 0.163499 28 1 0 1.596364 2.325922 0.203721 29 1 0 -1.730042 -0.904963 2.064525 30 1 0 0.825513 -1.166128 1.946602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494320 0.000000 3 C 2.509403 1.402090 0.000000 4 C 3.040947 2.545783 1.493139 0.000000 5 C 2.554588 2.835453 2.505769 1.539041 0.000000 6 C 1.539482 2.530571 2.813241 2.544795 1.535430 7 H 1.108795 2.146461 3.303152 3.771523 3.052382 8 H 3.712102 3.304777 2.142622 1.108285 2.186389 9 H 3.506191 3.906077 3.434152 2.178276 1.105221 10 H 2.175480 3.440767 3.876050 3.498821 2.173484 11 C 3.797945 3.038036 3.047984 4.238832 5.046942 12 C 4.758307 3.984004 3.432344 4.251943 5.302604 13 C 5.541685 4.448524 3.585317 4.351995 5.699169 14 C 4.997257 3.738516 2.635446 3.316931 4.793191 15 C 3.603494 2.274767 1.394788 2.595130 3.853934 16 C 3.561665 2.320912 2.280624 3.707268 4.668070 17 H 4.578296 3.874742 4.069198 5.325378 6.090418 18 H 4.449388 3.900943 3.209523 3.677191 4.628711 19 H 6.382858 5.373051 4.371335 4.856376 6.231807 20 H 5.237042 4.135814 2.814768 2.956170 4.480540 21 H 5.753234 4.372175 3.363621 4.071272 5.558954 22 H 6.118220 4.929213 4.256820 5.222666 6.558879 23 H 5.617607 4.964701 4.515423 5.294738 6.275752 24 H 3.119615 2.796891 3.066878 4.100143 4.592119 25 H 1.111630 2.127352 3.172853 3.859211 3.467968 26 H 2.174176 3.003886 3.067321 2.800428 2.169392 27 H 2.815617 3.054880 2.946678 2.175271 1.107141 28 H 3.901581 3.232817 2.132628 1.109326 2.180882 29 H 4.301472 3.010629 3.134969 4.593423 5.554993 30 H 2.190820 1.083438 2.200442 3.480096 3.807391 6 7 8 9 10 6 C 0.000000 7 H 2.184961 0.000000 8 H 3.000626 4.590126 0.000000 9 H 2.174111 3.983327 2.397556 0.000000 10 H 1.105459 2.368133 3.945152 2.483506 0.000000 11 C 4.518367 4.717984 4.224545 5.836606 5.494739 12 C 5.051685 5.791017 3.863001 5.881377 6.082650 13 C 5.829312 6.502150 3.991809 6.277564 6.922436 14 C 5.247664 5.847266 3.196215 5.424364 6.348084 15 C 4.093218 4.408400 2.862112 4.692139 5.179127 16 C 4.453839 4.319738 3.993461 5.594447 5.476286 17 H 5.449951 5.394820 5.327833 6.902271 6.360576 18 H 4.417734 5.541412 3.097396 5.058995 5.420406 19 H 6.466419 7.384253 4.283642 6.652694 7.543386 20 H 5.168552 6.109519 2.607325 4.919346 6.237801 21 H 6.118501 6.490457 4.089270 6.222668 7.204012 22 H 6.619830 7.005121 4.995786 7.226588 7.708620 23 H 5.902758 6.651240 4.817876 6.792648 6.877184 24 H 3.786973 4.076393 4.105623 5.345608 4.668786 25 H 2.173850 1.767685 4.326260 4.304325 2.655877 26 H 1.107126 3.047402 2.845920 2.502543 1.771083 27 H 2.172738 2.922530 3.064089 1.770497 2.506589 28 H 3.476444 4.454310 1.770338 2.639572 4.315938 29 H 5.363231 4.885263 4.963843 6.529649 6.341951 30 H 3.493055 2.447037 4.280533 4.902998 4.279788 11 12 13 14 15 11 C 0.000000 12 C 1.565882 0.000000 13 C 2.614857 1.553314 0.000000 14 C 3.149350 2.605649 1.563615 0.000000 15 C 2.438095 2.639711 2.409851 1.483592 0.000000 16 C 1.493782 2.437888 2.662085 2.478138 1.432388 17 H 1.105519 2.203578 3.162472 3.936982 3.352979 18 H 2.182708 1.105873 2.175034 2.846505 2.812624 19 H 3.554689 2.184463 1.102173 2.194405 3.321637 20 H 3.897444 3.125856 2.206253 1.105678 2.138665 21 H 3.923277 3.505078 2.213899 1.102517 2.177525 22 H 2.858191 2.175523 1.105758 2.184150 2.930882 23 H 2.194200 1.102124 2.182632 3.546282 3.717971 24 H 1.102067 2.206796 3.494468 3.886308 2.956244 25 H 3.466051 4.568589 5.600755 5.358348 3.998674 26 H 4.171162 4.503205 5.455011 5.132790 4.140111 27 H 5.710338 6.119713 6.394408 5.318486 4.304275 28 H 5.025961 4.958401 4.731226 3.433892 2.972557 29 H 2.223916 3.191483 3.147769 2.983999 2.189787 30 H 3.250891 4.422087 4.769903 4.073634 2.616568 16 17 18 19 20 16 C 0.000000 17 H 2.144060 0.000000 18 H 2.988616 3.030590 0.000000 19 H 3.746731 4.065267 2.511759 0.000000 20 H 3.376586 4.795085 2.993700 2.382814 0.000000 21 H 3.010154 4.545844 3.900576 2.729082 1.770154 22 H 2.797488 3.049232 3.081386 1.773065 3.049011 23 H 3.329505 2.361014 1.774355 2.480197 4.038591 24 H 2.190727 1.767091 2.346974 4.330435 4.450112 25 H 3.608313 4.077563 4.330279 6.454147 5.705310 26 H 4.445279 5.100373 3.740050 5.989609 5.016035 27 H 5.101589 6.709116 5.559074 6.995603 5.063302 28 H 4.258390 6.085483 4.475456 5.165305 2.935620 29 H 1.077853 2.400448 3.929435 4.242566 4.013778 30 H 2.274162 3.850774 4.581464 5.790685 4.671169 21 22 23 24 25 21 H 0.000000 22 H 2.372934 0.000000 23 H 4.341402 2.510068 0.000000 24 H 4.766490 3.903844 2.739766 0.000000 25 H 6.171301 6.109766 5.264329 2.588887 0.000000 26 H 6.118762 6.308887 5.236233 3.357730 2.352761 27 H 5.926441 7.167040 7.137945 5.306322 3.874155 28 H 3.941318 5.545113 6.023977 5.044164 4.816869 29 H 3.155493 2.899499 3.920822 3.016402 4.328043 30 H 4.494985 5.021313 5.350619 3.191267 2.620624 26 27 28 29 30 26 H 0.000000 27 H 3.084911 0.000000 28 H 3.859704 2.384777 0.000000 29 H 5.448107 5.850559 4.996617 0.000000 30 H 4.016563 3.819480 3.978223 2.571570 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.216608 -1.345289 -0.223898 2 6 0 -1.068368 -0.753643 -0.975226 3 6 0 -0.517707 0.469426 -0.566900 4 6 0 -1.316497 1.541501 0.097974 5 6 0 -2.756496 1.077410 0.380231 6 6 0 -2.802893 -0.389607 0.831065 7 1 0 -3.009479 -1.668620 -0.928338 8 1 0 -0.822063 1.854670 1.039120 9 1 0 -3.213116 1.720862 1.154170 10 1 0 -3.846580 -0.678376 1.053260 11 6 0 1.527774 -1.590238 0.362614 12 6 0 2.230556 -0.503748 1.244445 13 6 0 2.924077 0.619691 0.426094 14 6 0 1.943334 1.409878 -0.500533 15 6 0 0.857153 0.444864 -0.800544 16 6 0 1.245934 -0.926122 -0.945400 17 1 0 2.203926 -2.452532 0.216199 18 1 0 1.469278 -0.042910 1.900981 19 1 0 3.427307 1.319027 1.113463 20 1 0 1.541759 2.292960 0.029965 21 1 0 2.462734 1.790071 -1.395642 22 1 0 3.712410 0.164304 -0.201486 23 1 0 2.971049 -0.987908 1.901663 24 1 0 0.633288 -1.980816 0.874372 25 1 0 -1.869220 -2.273615 0.279345 26 1 0 -2.240850 -0.498929 1.778633 27 1 0 -3.371082 1.204227 -0.531889 28 1 0 -1.331854 2.440477 -0.551805 29 1 0 1.775822 -1.260008 -1.822614 30 1 0 -0.794882 -1.267622 -1.888937 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7225542 0.6713107 0.5919730 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.4287175942 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= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\product opt TS pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999861 -0.012818 0.006961 0.008065 Ang= -1.91 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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) = 0.920351857854E-01 A.U. after 17 cycles NFock= 16 Conv=0.50D-08 -V/T= 1.0021 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 0.001500285 0.000287127 0.000181870 2 6 -0.005022303 -0.006011031 -0.000592722 3 6 -0.005426773 0.005343374 0.000859649 4 6 0.000103279 -0.000677633 -0.001161116 5 6 -0.000059628 0.000177186 0.000320747 6 6 0.000180056 -0.000133303 -0.000497662 7 1 0.000270875 0.000657953 0.000000073 8 1 0.000017265 -0.000437976 -0.000208365 9 1 0.000093052 0.000236717 0.000198440 10 1 -0.000107454 -0.000125467 -0.000311921 11 6 -0.002784623 0.001729438 -0.000621433 12 6 -0.000552064 0.000193858 0.000741368 13 6 0.000668171 -0.000380434 -0.000334648 14 6 -0.000871948 -0.001372495 -0.001465294 15 6 0.009098105 0.005393365 -0.000964770 16 6 0.006223552 -0.005980616 0.003115196 17 1 0.000556165 -0.000528965 -0.000036062 18 1 -0.000169396 -0.000102793 -0.000101928 19 1 0.000324625 -0.000078759 -0.000230793 20 1 -0.000061036 0.000638478 0.000546335 21 1 -0.000609507 -0.000972709 0.000253008 22 1 -0.000217078 0.000347336 -0.000189272 23 1 -0.000144059 0.000080059 0.000215049 24 1 0.000263082 0.000833790 -0.000797362 25 1 0.000090651 -0.000477931 0.000430384 26 1 -0.000178130 0.000201687 0.000023402 27 1 -0.000136798 -0.000276288 0.000126995 28 1 -0.000178976 0.000179152 -0.000299916 29 1 -0.003381364 0.000105388 -0.000759477 30 1 0.000511972 0.001151492 0.001560226 ------------------------------------------------------------------- Cartesian Forces: Max 0.009098105 RMS 0.002005362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005472378 RMS 0.000748822 Search for a saddle point. Step number 13 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02403 0.00064 0.00081 0.00224 0.00337 Eigenvalues --- 0.00714 0.00845 0.00958 0.01159 0.01447 Eigenvalues --- 0.01688 0.02114 0.02430 0.02579 0.02892 Eigenvalues --- 0.02971 0.03051 0.03060 0.03099 0.03112 Eigenvalues --- 0.03232 0.03400 0.03428 0.03552 0.03755 Eigenvalues --- 0.03823 0.04343 0.04399 0.04587 0.04930 Eigenvalues --- 0.05129 0.05519 0.05717 0.06443 0.06471 Eigenvalues --- 0.06519 0.06653 0.06705 0.07038 0.07073 Eigenvalues --- 0.07173 0.07304 0.07595 0.08432 0.09137 Eigenvalues --- 0.09203 0.09572 0.09586 0.10938 0.13548 Eigenvalues --- 0.13907 0.16204 0.16216 0.21573 0.23624 Eigenvalues --- 0.24202 0.24464 0.24736 0.25018 0.25255 Eigenvalues --- 0.25398 0.25406 0.25431 0.25431 0.25457 Eigenvalues --- 0.25466 0.25966 0.26050 0.26549 0.27224 Eigenvalues --- 0.27414 0.27508 0.31050 0.31391 0.32667 Eigenvalues --- 0.33827 0.34028 0.34585 0.34760 0.38392 Eigenvalues --- 0.39131 0.45408 0.45486 0.58076 Eigenvectors required to have negative eigenvalues: R6 D24 D23 D20 D37 1 0.56592 0.28554 0.21370 0.19106 -0.18468 A8 D39 D3 D38 D40 1 0.16251 -0.16146 -0.15234 -0.14986 -0.13348 RFO step: Lambda0=9.471148346D-05 Lambda=-2.35563876D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05466286 RMS(Int)= 0.00141865 Iteration 2 RMS(Cart)= 0.00182045 RMS(Int)= 0.00029476 Iteration 3 RMS(Cart)= 0.00000125 RMS(Int)= 0.00029476 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00029476 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82386 0.00080 0.00000 0.00448 0.00427 2.82813 R2 2.90920 0.00043 0.00000 -0.00098 -0.00101 2.90819 R3 2.09532 0.00000 0.00000 0.00097 0.00097 2.09628 R4 2.10068 0.00022 0.00000 -0.00362 -0.00362 2.09706 R5 2.64957 0.00392 0.00000 0.00594 0.00567 2.65524 R6 4.38589 -0.00264 0.00000 -0.04581 -0.04591 4.33998 R7 2.04740 0.00087 0.00000 0.00752 0.00752 2.05492 R8 2.82162 0.00005 0.00000 0.00044 0.00045 2.82208 R9 2.63577 -0.00547 0.00000 -0.00484 -0.00463 2.63113 R10 2.90837 -0.00006 0.00000 -0.00082 -0.00065 2.90772 R11 2.09435 0.00006 0.00000 0.00056 0.00056 2.09491 R12 2.09632 -0.00002 0.00000 0.00035 0.00035 2.09668 R13 2.90154 0.00020 0.00000 -0.00212 -0.00194 2.89960 R14 2.08856 -0.00001 0.00000 0.00004 0.00004 2.08860 R15 2.09219 -0.00003 0.00000 0.00025 0.00025 2.09244 R16 2.08901 0.00003 0.00000 -0.00018 -0.00018 2.08883 R17 2.09216 0.00006 0.00000 0.00026 0.00026 2.09243 R18 2.95909 -0.00017 0.00000 -0.00152 -0.00147 2.95762 R19 2.82284 0.00106 0.00000 0.00753 0.00761 2.83045 R20 2.08913 -0.00001 0.00000 -0.00145 -0.00145 2.08768 R21 2.08261 0.00018 0.00000 0.00002 0.00002 2.08262 R22 2.93534 -0.00117 0.00000 -0.00606 -0.00617 2.92917 R23 2.08980 -0.00007 0.00000 0.00105 0.00105 2.09085 R24 2.08271 -0.00003 0.00000 0.00105 0.00105 2.08376 R25 2.95480 -0.00035 0.00000 -0.00163 -0.00162 2.95318 R26 2.08281 -0.00004 0.00000 0.00140 0.00140 2.08420 R27 2.08958 -0.00007 0.00000 0.00040 0.00040 2.08998 R28 2.80358 0.00026 0.00000 -0.00229 -0.00224 2.80134 R29 2.08943 0.00011 0.00000 -0.00208 -0.00208 2.08735 R30 2.08346 -0.00002 0.00000 0.00418 0.00418 2.08763 R31 2.70682 0.00460 0.00000 0.01106 0.01105 2.71787 R32 2.03685 0.00084 0.00000 0.00435 0.00435 2.04120 A1 1.97294 0.00014 0.00000 0.00021 -0.00056 1.97238 A2 1.92356 -0.00005 0.00000 -0.00415 -0.00394 1.91962 A3 1.89455 -0.00011 0.00000 0.00335 0.00361 1.89816 A4 1.92204 -0.00006 0.00000 -0.00173 -0.00152 1.92052 A5 1.90414 0.00002 0.00000 0.00157 0.00181 1.90595 A6 1.84165 0.00006 0.00000 0.00095 0.00084 1.84249 A7 2.09525 -0.00032 0.00000 0.00669 0.00610 2.10134 A8 2.38960 0.00008 0.00000 0.01154 0.01139 2.40099 A9 2.01547 0.00010 0.00000 0.00313 0.00235 2.01781 A10 1.23392 0.00031 0.00000 0.01020 0.01023 1.24415 A11 2.16553 0.00010 0.00000 -0.01790 -0.01884 2.14669 A12 1.29104 0.00041 0.00000 0.01964 0.02014 1.31118 A13 2.14826 -0.00045 0.00000 0.00424 0.00377 2.15202 A14 1.89968 -0.00032 0.00000 -0.01632 -0.01668 1.88300 A15 2.23263 0.00074 0.00000 0.01012 0.01059 2.24322 A16 1.94518 0.00030 0.00000 0.00331 0.00304 1.94822 A17 1.92022 -0.00007 0.00000 -0.00234 -0.00226 1.91796 A18 1.90544 -0.00009 0.00000 0.00020 0.00028 1.90572 A19 1.92504 -0.00008 0.00000 0.00203 0.00206 1.92710 A20 1.91648 -0.00015 0.00000 -0.00389 -0.00377 1.91271 A21 1.84896 0.00007 0.00000 0.00050 0.00046 1.84942 A22 1.95006 0.00053 0.00000 -0.00061 -0.00069 1.94936 A23 1.91711 -0.00034 0.00000 -0.00024 -0.00019 1.91691 A24 1.91108 -0.00002 0.00000 -0.00014 -0.00014 1.91094 A25 1.91576 -0.00006 0.00000 0.00264 0.00266 1.91842 A26 1.91194 -0.00023 0.00000 -0.00143 -0.00140 1.91054 A27 1.85551 0.00010 0.00000 -0.00021 -0.00023 1.85528 A28 1.96103 0.00012 0.00000 -0.00718 -0.00746 1.95357 A29 1.91254 -0.00008 0.00000 0.00301 0.00313 1.91566 A30 1.90909 0.00007 0.00000 0.00097 0.00103 1.91012 A31 1.91466 0.00003 0.00000 0.00265 0.00277 1.91743 A32 1.90743 -0.00014 0.00000 0.00162 0.00168 1.90910 A33 1.85612 -0.00001 0.00000 -0.00073 -0.00078 1.85534 A34 1.84348 0.00071 0.00000 0.01032 0.01018 1.85367 A35 1.91908 -0.00011 0.00000 0.00806 0.00821 1.92728 A36 1.92695 -0.00057 0.00000 -0.01700 -0.01710 1.90984 A37 1.92432 -0.00026 0.00000 0.00028 -0.00001 1.92430 A38 1.99439 0.00003 0.00000 -0.00006 0.00023 1.99462 A39 1.85613 0.00017 0.00000 -0.00131 -0.00130 1.85483 A40 1.98835 0.00007 0.00000 0.01223 0.01200 2.00035 A41 1.89074 0.00008 0.00000 -0.00492 -0.00479 1.88596 A42 1.90981 -0.00005 0.00000 -0.00162 -0.00163 1.90818 A43 1.89519 -0.00006 0.00000 -0.00250 -0.00263 1.89256 A44 1.90912 -0.00005 0.00000 -0.00303 -0.00277 1.90635 A45 1.86665 0.00002 0.00000 -0.00092 -0.00097 1.86568 A46 1.97978 0.00044 0.00000 0.01027 0.00944 1.98922 A47 1.91155 -0.00001 0.00000 -0.00419 -0.00392 1.90763 A48 1.89596 -0.00025 0.00000 0.00073 0.00094 1.89690 A49 1.91273 -0.00023 0.00000 -0.00241 -0.00222 1.91051 A50 1.89542 -0.00001 0.00000 -0.00275 -0.00247 1.89295 A51 1.86477 0.00005 0.00000 -0.00231 -0.00244 1.86233 A52 1.82382 0.00108 0.00000 0.01011 0.00943 1.83326 A53 1.92526 -0.00003 0.00000 0.01162 0.01159 1.93685 A54 1.93897 -0.00075 0.00000 -0.01733 -0.01713 1.92184 A55 1.92904 -0.00039 0.00000 0.01004 0.01000 1.93903 A56 1.98781 -0.00018 0.00000 -0.01377 -0.01359 1.97422 A57 1.86003 0.00025 0.00000 0.00012 0.00015 1.86018 A58 2.31358 0.00106 0.00000 0.01436 0.01448 2.32806 A59 1.87689 0.00024 0.00000 -0.00938 -0.00945 1.86745 A60 2.03120 -0.00143 0.00000 -0.01042 -0.01055 2.02065 A61 1.80537 0.00126 0.00000 -0.00830 -0.00793 1.79744 A62 1.22337 -0.00035 0.00000 0.00370 0.00338 1.22675 A63 2.09760 0.00058 0.00000 0.07724 0.07745 2.17506 A64 1.96946 -0.00071 0.00000 -0.01501 -0.01546 1.95400 A65 2.07392 -0.00093 0.00000 -0.02849 -0.03007 2.04385 A66 2.10858 0.00079 0.00000 0.00061 -0.00111 2.10747 D1 0.15081 -0.00073 0.00000 -0.07320 -0.07324 0.07757 D2 1.78111 -0.00053 0.00000 -0.04207 -0.04225 1.73886 D3 -2.86956 0.00026 0.00000 -0.00168 -0.00134 -2.87090 D4 2.30999 -0.00074 0.00000 -0.07845 -0.07859 2.23140 D5 -2.34290 -0.00055 0.00000 -0.04732 -0.04760 -2.39050 D6 -0.71038 0.00024 0.00000 -0.00693 -0.00669 -0.71707 D7 -1.96424 -0.00077 0.00000 -0.07768 -0.07770 -2.04194 D8 -0.33394 -0.00058 0.00000 -0.04655 -0.04671 -0.38065 D9 1.29858 0.00021 0.00000 -0.00616 -0.00580 1.29278 D10 0.60903 0.00007 0.00000 0.04742 0.04734 0.65637 D11 2.74223 0.00013 0.00000 0.04807 0.04801 2.79023 D12 -1.51252 0.00012 0.00000 0.04946 0.04944 -1.46308 D13 -1.55098 0.00008 0.00000 0.05400 0.05402 -1.49696 D14 0.58221 0.00014 0.00000 0.05465 0.05469 0.63691 D15 2.61065 0.00013 0.00000 0.05603 0.05613 2.66678 D16 2.71865 0.00004 0.00000 0.05293 0.05283 2.77147 D17 -1.43134 0.00010 0.00000 0.05357 0.05350 -1.37784 D18 0.59710 0.00008 0.00000 0.05496 0.05493 0.65203 D19 -0.53466 0.00106 0.00000 0.06914 0.06913 -0.46552 D20 2.53476 0.00072 0.00000 0.04263 0.04275 2.57751 D21 -2.86884 0.00084 0.00000 0.05058 0.05049 -2.81835 D22 0.20057 0.00051 0.00000 0.02407 0.02411 0.22468 D23 2.47476 -0.00002 0.00000 -0.00711 -0.00654 2.46822 D24 -0.73901 -0.00035 0.00000 -0.03362 -0.03292 -0.77193 D25 -0.26578 -0.00083 0.00000 -0.05753 -0.05784 -0.32362 D26 -2.18131 0.00035 0.00000 -0.04440 -0.04409 -2.22539 D27 2.09807 -0.00033 0.00000 -0.03682 -0.03638 2.06169 D28 1.71899 -0.00098 0.00000 -0.03636 -0.03702 1.68197 D29 -0.19653 0.00020 0.00000 -0.02323 -0.02327 -0.21981 D30 -2.20034 -0.00047 0.00000 -0.01565 -0.01557 -2.21591 D31 -2.19205 -0.00141 0.00000 -0.08347 -0.08388 -2.27594 D32 2.17561 -0.00023 0.00000 -0.07034 -0.07013 2.10547 D33 0.17180 -0.00090 0.00000 -0.06276 -0.06243 0.10937 D34 0.08889 -0.00058 0.00000 -0.03072 -0.03081 0.05808 D35 2.22993 -0.00052 0.00000 -0.02751 -0.02769 2.20224 D36 -2.03117 -0.00052 0.00000 -0.02812 -0.02824 -2.05942 D37 -2.96608 -0.00012 0.00000 0.00229 0.00255 -2.96353 D38 -0.82504 -0.00006 0.00000 0.00550 0.00567 -0.81936 D39 1.19704 -0.00006 0.00000 0.00489 0.00512 1.20216 D40 -3.07126 0.00066 0.00000 -0.01464 -0.01416 -3.08542 D41 -0.32523 -0.00014 0.00000 -0.03523 -0.03485 -0.36008 D42 -0.00634 0.00024 0.00000 -0.04320 -0.04282 -0.04915 D43 2.73970 -0.00055 0.00000 -0.06378 -0.06351 2.67619 D44 0.67593 0.00018 0.00000 0.00658 0.00656 0.68249 D45 2.80629 0.00023 0.00000 0.00936 0.00934 2.81564 D46 -1.44545 0.00013 0.00000 0.00888 0.00888 -1.43656 D47 -1.46234 0.00011 0.00000 0.00587 0.00590 -1.45645 D48 0.66802 0.00016 0.00000 0.00865 0.00868 0.67670 D49 2.69947 0.00007 0.00000 0.00817 0.00822 2.70769 D50 2.78957 0.00016 0.00000 0.00638 0.00636 2.79593 D51 -1.36325 0.00021 0.00000 0.00916 0.00914 -1.35411 D52 0.66819 0.00012 0.00000 0.00868 0.00868 0.67688 D53 -1.03898 -0.00023 0.00000 -0.01583 -0.01576 -1.05475 D54 3.11221 -0.00023 0.00000 -0.01668 -0.01663 3.09558 D55 1.08352 -0.00015 0.00000 -0.01823 -0.01823 1.06529 D56 3.11306 -0.00011 0.00000 -0.01695 -0.01690 3.09616 D57 0.98107 -0.00011 0.00000 -0.01780 -0.01777 0.96330 D58 -1.04762 -0.00004 0.00000 -0.01935 -0.01937 -1.06700 D59 1.08189 -0.00007 0.00000 -0.01739 -0.01735 1.06454 D60 -1.05010 -0.00007 0.00000 -0.01823 -0.01822 -1.06832 D61 -3.07879 0.00001 0.00000 -0.01978 -0.01982 -3.09861 D62 -0.40858 0.00014 0.00000 0.02175 0.02215 -0.38643 D63 1.70244 0.00016 0.00000 0.02302 0.02318 1.72561 D64 -2.55155 0.00020 0.00000 0.01830 0.01850 -2.53305 D65 1.66741 0.00018 0.00000 0.03215 0.03242 1.69984 D66 -2.50475 0.00020 0.00000 0.03342 0.03345 -2.47130 D67 -0.47555 0.00024 0.00000 0.02870 0.02877 -0.44678 D68 -2.57307 -0.00001 0.00000 0.02525 0.02552 -2.54755 D69 -0.46205 0.00001 0.00000 0.02652 0.02654 -0.43551 D70 1.56715 0.00005 0.00000 0.02180 0.02186 1.58901 D71 -1.94296 0.00010 0.00000 -0.00567 -0.00572 -1.94868 D72 -0.65512 0.00009 0.00000 -0.00659 -0.00683 -0.66195 D73 1.96335 -0.00121 0.00000 -0.08400 -0.08324 1.88011 D74 2.26771 -0.00004 0.00000 -0.02131 -0.02142 2.24629 D75 -2.72763 -0.00005 0.00000 -0.02222 -0.02253 -2.75017 D76 -0.10917 -0.00134 0.00000 -0.09964 -0.09894 -0.20810 D77 0.17849 -0.00010 0.00000 -0.01977 -0.01990 0.15859 D78 1.46633 -0.00011 0.00000 -0.02069 -0.02101 1.44532 D79 -2.19839 -0.00140 0.00000 -0.09811 -0.09741 -2.29580 D80 1.03821 0.00009 0.00000 -0.05291 -0.05285 0.98536 D81 -3.10204 0.00009 0.00000 -0.05196 -0.05204 3.12910 D82 -1.07122 0.00001 0.00000 -0.05662 -0.05658 -1.12780 D83 -1.07033 0.00000 0.00000 -0.05286 -0.05273 -1.12305 D84 1.07261 -0.00001 0.00000 -0.05191 -0.05191 1.02070 D85 3.10343 -0.00009 0.00000 -0.05658 -0.05645 3.04698 D86 -3.10164 0.00004 0.00000 -0.04869 -0.04859 3.13296 D87 -0.95870 0.00004 0.00000 -0.04774 -0.04777 -1.00648 D88 1.07212 -0.00005 0.00000 -0.05241 -0.05232 1.01981 D89 -0.47409 0.00036 0.00000 0.05803 0.05803 -0.41605 D90 1.59949 0.00049 0.00000 0.08136 0.08136 1.68085 D91 -2.62504 0.00032 0.00000 0.07806 0.07808 -2.54696 D92 -2.61637 0.00024 0.00000 0.05806 0.05814 -2.55823 D93 -0.54279 0.00037 0.00000 0.08138 0.08146 -0.46133 D94 1.51587 0.00019 0.00000 0.07809 0.07818 1.59405 D95 1.63565 0.00031 0.00000 0.06370 0.06365 1.69930 D96 -2.57397 0.00044 0.00000 0.08703 0.08698 -2.48699 D97 -0.51531 0.00027 0.00000 0.08373 0.08370 -0.43161 D98 2.09766 -0.00045 0.00000 -0.07080 -0.07087 2.02679 D99 -0.62135 0.00005 0.00000 -0.04963 -0.04963 -0.67098 D100 0.02665 -0.00083 0.00000 -0.09526 -0.09531 -0.06866 D101 -2.69236 -0.00032 0.00000 -0.07408 -0.07407 -2.76643 D102 -2.06654 -0.00074 0.00000 -0.09326 -0.09335 -2.15989 D103 1.49763 -0.00024 0.00000 -0.07208 -0.07211 1.42552 D104 0.19553 0.00054 0.00000 0.02404 0.02415 0.21968 D105 -1.49123 -0.00097 0.00000 0.02727 0.02695 -1.46427 D106 2.18510 0.00094 0.00000 0.11628 0.11642 2.30152 D107 3.01476 0.00047 0.00000 0.01370 0.01413 3.02889 D108 1.32800 -0.00105 0.00000 0.01694 0.01694 1.34493 D109 -1.27886 0.00086 0.00000 0.10595 0.10641 -1.17245 Item Value Threshold Converged? Maximum Force 0.005472 0.000450 NO RMS Force 0.000749 0.000300 NO Maximum Displacement 0.281606 0.001800 NO RMS Displacement 0.054744 0.001200 NO Predicted change in Energy=-1.462694D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.111294 -1.537322 0.246239 2 6 0 1.062361 -0.765937 0.984116 3 6 0 0.601325 0.463955 0.485022 4 6 0 1.423172 1.354685 -0.387528 5 6 0 2.782331 0.718449 -0.727360 6 6 0 2.654571 -0.788959 -0.983870 7 1 0 2.943964 -1.796474 0.931848 8 1 0 0.865101 1.593197 -1.315224 9 1 0 3.218014 1.215516 -1.613172 10 1 0 3.637329 -1.205668 -1.270863 11 6 0 -1.654554 -1.443206 -0.122003 12 6 0 -2.331324 -0.367548 -1.035511 13 6 0 -2.859311 0.879712 -0.281703 14 6 0 -1.771097 1.620563 0.560400 15 6 0 -0.738185 0.595098 0.841554 16 6 0 -1.229723 -0.726921 1.122944 17 1 0 -2.372129 -2.246139 0.124699 18 1 0 -1.586732 -0.035199 -1.783383 19 1 0 -3.304624 1.582050 -1.006157 20 1 0 -1.345280 2.469736 -0.003229 21 1 0 -2.222120 2.044121 1.475604 22 1 0 -3.673429 0.564915 0.397479 23 1 0 -3.160784 -0.832489 -1.593837 24 1 0 -0.829595 -1.924489 -0.671895 25 1 0 1.679502 -2.506905 -0.077690 26 1 0 1.980985 -0.959229 -1.846033 27 1 0 3.490281 0.892222 0.106104 28 1 0 1.584575 2.323247 0.129052 29 1 0 -1.793553 -0.926655 2.022353 30 1 0 0.837407 -1.119638 1.987491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496582 0.000000 3 C 2.518359 1.405092 0.000000 4 C 3.039552 2.551202 1.493378 0.000000 5 C 2.546897 2.844442 2.508271 1.538700 0.000000 6 C 1.538949 2.531528 2.818378 2.543065 1.534405 7 H 1.109306 2.145966 3.285902 3.739435 3.017273 8 H 3.713665 3.300211 2.141414 1.108580 2.187816 9 H 3.501479 3.913937 3.437197 2.177849 1.105241 10 H 2.177241 3.450907 3.884340 3.498312 2.174545 11 C 3.784980 3.010618 3.015748 4.167865 4.972440 12 C 4.769498 3.969220 3.406443 4.181173 5.236775 13 C 5.552269 4.437339 3.568855 4.310042 5.661514 14 C 5.014368 3.728727 2.640419 3.342546 4.817244 15 C 3.608482 2.261572 1.392336 2.599823 3.856260 16 C 3.547923 2.296616 2.275493 3.694924 4.648580 17 H 4.540735 3.837358 4.039291 5.256674 6.006933 18 H 4.477849 3.900093 3.190989 3.597180 4.557618 19 H 6.374257 5.342733 4.327840 4.773516 6.154231 20 H 5.297796 4.152248 2.837396 3.009210 4.541865 21 H 5.754697 4.350379 3.383788 4.151474 5.626276 22 H 6.156727 4.954091 4.276842 5.216830 6.554821 23 H 5.628274 4.948255 4.489531 5.220303 6.202967 24 H 3.105109 2.768414 3.015071 3.988585 4.475959 25 H 1.109715 2.130555 3.210158 3.882471 3.470044 26 H 2.174575 2.981774 3.059858 2.791521 2.169835 27 H 2.797128 3.068418 2.945005 2.174967 1.107272 28 H 3.898097 3.247599 2.133181 1.109513 2.177944 29 H 4.333050 3.043027 3.167432 4.621619 5.586234 30 H 2.197545 1.087414 2.195658 3.479384 3.812048 6 7 8 9 10 6 C 0.000000 7 H 2.183761 0.000000 8 H 2.997777 4.567371 0.000000 9 H 2.175180 3.952761 2.401585 0.000000 10 H 1.105362 2.383641 3.939653 2.480955 0.000000 11 C 4.442906 4.730938 4.122157 5.747548 5.420363 12 C 5.003939 5.808700 3.760305 5.799563 6.031804 13 C 5.803482 6.504820 3.930455 6.230526 6.894461 14 C 5.270399 5.834888 3.235469 5.457078 6.371200 15 C 4.093724 4.391582 2.866778 4.697031 5.181717 16 C 4.419305 4.312787 3.964328 5.571513 5.444971 17 H 5.349768 5.395788 5.224322 6.800952 6.256498 18 H 4.381327 5.567924 2.980323 4.967780 5.378056 19 H 6.413594 7.363094 4.181179 6.561069 7.485464 20 H 5.251624 6.121481 2.715775 4.998863 6.319959 21 H 6.152842 6.460206 4.186047 6.310481 7.241364 22 H 6.617000 7.046390 4.958727 7.208188 7.704902 23 H 5.847419 6.676549 4.708432 6.699534 6.816005 24 H 3.677795 4.102211 3.957269 5.208529 4.563867 25 H 2.173306 1.767129 4.359538 4.310585 2.636279 26 H 1.107265 3.056948 2.835812 2.512763 1.770602 27 H 2.170904 2.865206 3.066448 1.770468 2.513724 28 H 3.474092 4.411862 1.771031 2.632591 4.315879 29 H 5.370489 4.938609 4.955555 6.551469 6.357484 30 H 3.498631 2.451545 4.274128 4.907648 4.296957 11 12 13 14 15 11 C 0.000000 12 C 1.565105 0.000000 13 C 2.621620 1.550050 0.000000 14 C 3.141009 2.610244 1.562757 0.000000 15 C 2.433692 2.643511 2.417000 1.482408 0.000000 16 C 1.497812 2.449817 2.685119 2.473908 1.438237 17 H 1.104752 2.208361 3.189586 3.937316 3.355038 18 H 2.178822 1.106429 2.170613 2.875562 2.829770 19 H 3.557617 2.179245 1.102913 2.192554 3.312812 20 H 3.926942 3.176172 2.213146 1.104578 2.143942 21 H 3.877619 3.483357 2.202269 1.104727 2.168813 22 H 2.894524 2.173521 1.105971 2.181697 2.968800 23 H 2.192714 1.102679 2.178121 3.548159 3.719962 24 H 1.102076 2.193506 3.483610 3.869415 2.940612 25 H 3.499907 4.645534 5.666711 5.417543 4.038891 26 H 4.052611 4.427531 5.409001 5.150180 4.127098 27 H 5.654696 6.064766 6.361436 5.330944 4.302219 28 H 4.974048 4.891917 4.690484 3.455482 2.981505 29 H 2.210070 3.154732 3.115683 2.937028 2.196320 30 H 3.280935 4.443539 4.776230 4.043462 2.595377 16 17 18 19 20 16 C 0.000000 17 H 2.147000 0.000000 18 H 3.008766 3.024216 0.000000 19 H 3.764258 4.099197 2.484095 0.000000 20 H 3.391199 4.828070 3.082522 2.373369 0.000000 21 H 2.964438 4.500420 3.917689 2.746719 1.771142 22 H 2.857768 3.109633 3.077434 1.772223 3.034664 23 H 3.334822 2.360879 1.774610 2.489188 4.090327 24 H 2.194475 1.765625 2.319068 4.305034 4.474623 25 H 3.615723 4.065055 4.437003 6.513303 5.824242 26 H 4.379205 4.948689 3.685967 5.924622 5.120328 27 H 5.092546 6.649624 5.496028 6.919806 5.087548 28 H 4.267507 6.044404 4.390542 5.073691 2.936495 29 H 1.080155 2.382620 3.914217 4.212934 3.979875 30 H 2.274796 3.878159 4.612152 5.780785 4.648730 21 22 23 24 25 21 H 0.000000 22 H 2.335959 0.000000 23 H 4.310156 2.486138 0.000000 24 H 4.722366 3.927860 2.734388 0.000000 25 H 6.192512 6.189970 5.341416 2.643455 0.000000 26 H 6.141617 6.271264 5.149510 3.195260 2.369225 27 H 5.986144 7.177100 7.078212 5.215407 3.855744 28 H 4.047473 5.550711 5.953608 4.951060 4.835506 29 H 3.050920 2.898091 3.867171 3.030488 4.355397 30 H 4.430813 5.070848 5.375304 3.240219 2.626520 26 27 28 29 30 26 H 0.000000 27 H 3.084912 0.000000 28 H 3.851331 2.383291 0.000000 29 H 5.404869 5.907557 5.055512 0.000000 30 H 4.003674 3.824257 3.983154 2.638259 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.247144 -1.311179 -0.265769 2 6 0 -1.063670 -0.745134 -0.986005 3 6 0 -0.501826 0.476962 -0.579687 4 6 0 -1.277832 1.543675 0.120395 5 6 0 -2.723145 1.099199 0.405192 6 6 0 -2.790477 -0.374369 0.827639 7 1 0 -3.050629 -1.555780 -0.990437 8 1 0 -0.766816 1.824719 1.063171 9 1 0 -3.163290 1.737239 1.193059 10 1 0 -3.833594 -0.648274 1.069938 11 6 0 1.466092 -1.579480 0.416848 12 6 0 2.192749 -0.485837 1.268591 13 6 0 2.916596 0.604209 0.437627 14 6 0 1.987600 1.356990 -0.568601 15 6 0 0.866740 0.422730 -0.830064 16 6 0 1.221413 -0.967629 -0.928221 17 1 0 2.102204 -2.477358 0.318589 18 1 0 1.437871 0.006920 1.910101 19 1 0 3.384880 1.332434 1.120865 20 1 0 1.622119 2.305248 -0.135793 21 1 0 2.551827 1.623345 -1.480261 22 1 0 3.737234 0.129137 -0.131611 23 1 0 2.918656 -0.970563 1.942388 24 1 0 0.552126 -1.904251 0.940070 25 1 0 -1.956062 -2.278392 0.193835 26 1 0 -2.207522 -0.516899 1.758168 27 1 0 -3.341874 1.252121 -0.500259 28 1 0 -1.286823 2.459102 -0.506447 29 1 0 1.823955 -1.327227 -1.749419 30 1 0 -0.806835 -1.232337 -1.923629 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7193279 0.6737395 0.5989862 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.8183805497 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= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\product opt TS pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 0.005364 0.001602 0.006548 Ang= 0.99 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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) = 0.906680079844E-01 A.U. after 16 cycles NFock= 15 Conv=0.45D-08 -V/T= 1.0021 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 -0.000654052 0.000168065 0.000405175 2 6 -0.002866498 -0.003787705 0.002313738 3 6 -0.002475528 0.003160030 0.000623814 4 6 -0.000325930 0.000249139 0.000530748 5 6 0.000071451 0.000510970 0.000184073 6 6 -0.000283045 -0.000293583 -0.000424333 7 1 0.000031163 0.000647116 -0.000018378 8 1 0.000125623 -0.000559990 -0.000069256 9 1 0.000043861 0.000155520 0.000148119 10 1 -0.000127476 -0.000163806 -0.000100775 11 6 -0.001785416 0.001053889 -0.000258416 12 6 -0.000303245 -0.000220922 0.000244245 13 6 0.000180531 -0.000162987 0.000116257 14 6 -0.000492429 0.000214519 -0.000060190 15 6 0.003365261 0.000148520 -0.001755125 16 6 0.003626337 -0.000248129 -0.001367458 17 1 0.000110717 -0.000173439 -0.000197167 18 1 -0.000169626 -0.000093211 -0.000139529 19 1 0.000294863 -0.000026115 -0.000093252 20 1 -0.000205235 0.000104241 -0.000015943 21 1 0.000179737 -0.000271381 0.000028161 22 1 -0.000060306 0.000129093 -0.000147928 23 1 -0.000061303 0.000001635 0.000175670 24 1 0.000831346 0.000180961 0.000037241 25 1 -0.000117859 -0.001003531 0.000216689 26 1 -0.000162315 0.000164905 0.000051314 27 1 -0.000060435 -0.000104178 0.000095595 28 1 -0.000407297 0.000316342 -0.000383242 29 1 0.000708153 -0.000401951 0.000281619 30 1 0.000988950 0.000305983 -0.000421464 ------------------------------------------------------------------- Cartesian Forces: Max 0.003787705 RMS 0.000978552 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003331288 RMS 0.000460138 Search for a saddle point. Step number 14 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02366 0.00065 0.00082 0.00238 0.00330 Eigenvalues --- 0.00741 0.00871 0.00955 0.01107 0.01484 Eigenvalues --- 0.01698 0.02108 0.02429 0.02576 0.02900 Eigenvalues --- 0.02969 0.03051 0.03060 0.03099 0.03111 Eigenvalues --- 0.03239 0.03399 0.03427 0.03538 0.03756 Eigenvalues --- 0.03822 0.04365 0.04392 0.04602 0.04922 Eigenvalues --- 0.05131 0.05529 0.05704 0.06440 0.06471 Eigenvalues --- 0.06513 0.06652 0.06702 0.07037 0.07073 Eigenvalues --- 0.07172 0.07303 0.07594 0.08416 0.09134 Eigenvalues --- 0.09195 0.09571 0.09585 0.10907 0.13454 Eigenvalues --- 0.13796 0.16159 0.16184 0.21513 0.23626 Eigenvalues --- 0.24198 0.24459 0.24724 0.25017 0.25253 Eigenvalues --- 0.25398 0.25405 0.25431 0.25431 0.25457 Eigenvalues --- 0.25466 0.25962 0.26047 0.26546 0.27217 Eigenvalues --- 0.27412 0.27506 0.31040 0.31376 0.32590 Eigenvalues --- 0.33824 0.34017 0.34581 0.34756 0.38388 Eigenvalues --- 0.39125 0.45388 0.45471 0.57854 Eigenvectors required to have negative eigenvalues: R6 D24 D23 D37 D20 1 0.58149 0.29526 0.21587 -0.19167 0.17778 D39 A8 D38 D3 D33 1 -0.16758 0.16115 -0.15620 -0.15253 0.14014 RFO step: Lambda0=4.017221829D-04 Lambda=-7.49214313D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04492571 RMS(Int)= 0.00089767 Iteration 2 RMS(Cart)= 0.00141900 RMS(Int)= 0.00018105 Iteration 3 RMS(Cart)= 0.00000092 RMS(Int)= 0.00018105 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82813 -0.00114 0.00000 0.00206 0.00189 2.83002 R2 2.90819 0.00044 0.00000 -0.00088 -0.00091 2.90729 R3 2.09628 -0.00014 0.00000 0.00009 0.00009 2.09637 R4 2.09706 0.00086 0.00000 0.00476 0.00476 2.10181 R5 2.65524 0.00235 0.00000 -0.00989 -0.01002 2.64522 R6 4.33998 -0.00327 0.00000 0.03497 0.03475 4.37473 R7 2.05492 -0.00069 0.00000 -0.00181 -0.00181 2.05311 R8 2.82208 -0.00083 0.00000 0.00136 0.00143 2.82351 R9 2.63113 -0.00333 0.00000 0.00251 0.00272 2.63386 R10 2.90772 -0.00003 0.00000 -0.00100 -0.00079 2.90694 R11 2.09491 -0.00013 0.00000 0.00082 0.00082 2.09574 R12 2.09668 0.00004 0.00000 -0.00109 -0.00109 2.09558 R13 2.89960 0.00094 0.00000 0.00208 0.00210 2.90170 R14 2.08860 -0.00003 0.00000 -0.00074 -0.00074 2.08787 R15 2.09244 0.00002 0.00000 -0.00026 -0.00026 2.09218 R16 2.08883 -0.00003 0.00000 -0.00083 -0.00083 2.08800 R17 2.09243 0.00003 0.00000 0.00002 0.00002 2.09245 R18 2.95762 -0.00031 0.00000 -0.00003 -0.00013 2.95749 R19 2.83045 0.00025 0.00000 -0.00099 -0.00111 2.82935 R20 2.08768 0.00001 0.00000 -0.00176 -0.00176 2.08592 R21 2.08262 0.00052 0.00000 0.00634 0.00634 2.08896 R22 2.92917 -0.00032 0.00000 -0.00043 -0.00041 2.92876 R23 2.09085 -0.00005 0.00000 -0.00019 -0.00019 2.09065 R24 2.08376 -0.00004 0.00000 0.00049 0.00049 2.08425 R25 2.95318 -0.00009 0.00000 0.00060 0.00073 2.95391 R26 2.08420 -0.00007 0.00000 0.00072 0.00072 2.08493 R27 2.08998 -0.00008 0.00000 -0.00057 -0.00057 2.08942 R28 2.80134 0.00042 0.00000 0.00050 0.00058 2.80193 R29 2.08735 0.00001 0.00000 -0.00023 -0.00023 2.08712 R30 2.08763 -0.00015 0.00000 0.00016 0.00016 2.08779 R31 2.71787 0.00062 0.00000 -0.00370 -0.00357 2.71430 R32 2.04120 -0.00006 0.00000 0.00065 0.00065 2.04184 A1 1.97238 -0.00048 0.00000 -0.00065 -0.00155 1.97083 A2 1.91962 0.00000 0.00000 -0.00233 -0.00208 1.91754 A3 1.89816 0.00017 0.00000 -0.00210 -0.00182 1.89634 A4 1.92052 0.00014 0.00000 -0.00252 -0.00221 1.91831 A5 1.90595 0.00026 0.00000 0.00582 0.00603 1.91198 A6 1.84249 -0.00005 0.00000 0.00206 0.00193 1.84442 A7 2.10134 0.00010 0.00000 -0.00111 -0.00134 2.10000 A8 2.40099 -0.00042 0.00000 0.02280 0.02272 2.42371 A9 2.01781 -0.00042 0.00000 -0.01566 -0.01551 2.00230 A10 1.24415 -0.00015 0.00000 -0.00558 -0.00546 1.23869 A11 2.14669 0.00030 0.00000 0.01646 0.01656 2.16325 A12 1.31118 0.00076 0.00000 -0.00061 -0.00029 1.31089 A13 2.15202 0.00034 0.00000 0.01219 0.01155 2.16357 A14 1.88300 -0.00028 0.00000 0.00334 0.00320 1.88620 A15 2.24322 -0.00008 0.00000 -0.01837 -0.01801 2.22521 A16 1.94822 -0.00039 0.00000 -0.00256 -0.00278 1.94544 A17 1.91796 0.00002 0.00000 -0.00394 -0.00398 1.91398 A18 1.90572 0.00020 0.00000 0.00526 0.00541 1.91113 A19 1.92710 -0.00008 0.00000 -0.00297 -0.00278 1.92432 A20 1.91271 0.00036 0.00000 0.00512 0.00502 1.91773 A21 1.84942 -0.00008 0.00000 -0.00066 -0.00067 1.84875 A22 1.94936 0.00003 0.00000 -0.00820 -0.00814 1.94122 A23 1.91691 -0.00021 0.00000 0.00150 0.00153 1.91844 A24 1.91094 0.00013 0.00000 0.00203 0.00196 1.91290 A25 1.91842 0.00009 0.00000 0.00421 0.00427 1.92269 A26 1.91054 -0.00004 0.00000 0.00050 0.00040 1.91094 A27 1.85528 0.00000 0.00000 0.00042 0.00042 1.85570 A28 1.95357 0.00037 0.00000 -0.01111 -0.01160 1.94198 A29 1.91566 -0.00030 0.00000 0.00303 0.00323 1.91889 A30 1.91012 0.00004 0.00000 0.00244 0.00253 1.91265 A31 1.91743 0.00003 0.00000 0.00432 0.00449 1.92192 A32 1.90910 -0.00022 0.00000 0.00158 0.00170 1.91080 A33 1.85534 0.00007 0.00000 0.00035 0.00026 1.85561 A34 1.85367 0.00048 0.00000 -0.00372 -0.00467 1.84900 A35 1.92728 -0.00028 0.00000 0.00428 0.00458 1.93186 A36 1.90984 0.00012 0.00000 0.00022 0.00045 1.91029 A37 1.92430 0.00004 0.00000 0.00696 0.00729 1.93160 A38 1.99462 -0.00052 0.00000 -0.00925 -0.00905 1.98557 A39 1.85483 0.00015 0.00000 0.00189 0.00175 1.85659 A40 2.00035 -0.00016 0.00000 0.00752 0.00682 2.00717 A41 1.88596 0.00008 0.00000 -0.00112 -0.00101 1.88495 A42 1.90818 0.00004 0.00000 -0.00128 -0.00098 1.90720 A43 1.89256 0.00001 0.00000 -0.00104 -0.00078 1.89178 A44 1.90635 0.00008 0.00000 -0.00334 -0.00319 1.90316 A45 1.86568 -0.00004 0.00000 -0.00125 -0.00136 1.86432 A46 1.98922 0.00016 0.00000 0.00866 0.00861 1.99783 A47 1.90763 -0.00005 0.00000 -0.00531 -0.00523 1.90240 A48 1.89690 -0.00007 0.00000 0.00006 0.00000 1.89690 A49 1.91051 -0.00009 0.00000 -0.00360 -0.00349 1.90702 A50 1.89295 -0.00001 0.00000 -0.00085 -0.00094 1.89200 A51 1.86233 0.00005 0.00000 0.00066 0.00065 1.86298 A52 1.83326 0.00021 0.00000 0.00117 0.00099 1.83425 A53 1.93685 -0.00013 0.00000 0.00011 0.00029 1.93714 A54 1.92184 -0.00001 0.00000 -0.00159 -0.00167 1.92017 A55 1.93903 0.00004 0.00000 0.00264 0.00262 1.94165 A56 1.97422 -0.00018 0.00000 -0.00339 -0.00326 1.97096 A57 1.86018 0.00006 0.00000 0.00099 0.00097 1.86115 A58 2.32806 0.00045 0.00000 0.01377 0.01380 2.34186 A59 1.86745 -0.00012 0.00000 0.00774 0.00771 1.87516 A60 2.02065 -0.00030 0.00000 -0.01181 -0.01218 2.00847 A61 1.79744 0.00066 0.00000 0.00162 0.00137 1.79881 A62 1.22675 0.00047 0.00000 -0.01067 -0.01068 1.21607 A63 2.17506 -0.00088 0.00000 0.00119 0.00136 2.17641 A64 1.95400 -0.00026 0.00000 -0.01007 -0.01044 1.94356 A65 2.04385 0.00013 0.00000 0.00336 0.00352 2.04737 A66 2.10747 -0.00001 0.00000 0.00842 0.00858 2.11605 D1 0.07757 -0.00003 0.00000 -0.07231 -0.07228 0.00529 D2 1.73886 -0.00044 0.00000 -0.06701 -0.06715 1.67171 D3 -2.87090 0.00003 0.00000 -0.07242 -0.07251 -2.94341 D4 2.23140 -0.00020 0.00000 -0.07780 -0.07779 2.15361 D5 -2.39050 -0.00061 0.00000 -0.07250 -0.07266 -2.46316 D6 -0.71707 -0.00014 0.00000 -0.07791 -0.07802 -0.79509 D7 -2.04194 -0.00016 0.00000 -0.07779 -0.07764 -2.11958 D8 -0.38065 -0.00058 0.00000 -0.07248 -0.07251 -0.45316 D9 1.29278 -0.00010 0.00000 -0.07789 -0.07787 1.21491 D10 0.65637 -0.00007 0.00000 0.05490 0.05486 0.71123 D11 2.79023 0.00000 0.00000 0.05499 0.05496 2.84520 D12 -1.46308 -0.00007 0.00000 0.05855 0.05861 -1.40447 D13 -1.49696 0.00017 0.00000 0.06029 0.06031 -1.43665 D14 0.63691 0.00024 0.00000 0.06038 0.06041 0.69731 D15 2.66678 0.00017 0.00000 0.06394 0.06405 2.73083 D16 2.77147 0.00000 0.00000 0.05590 0.05579 2.82726 D17 -1.37784 0.00007 0.00000 0.05600 0.05589 -1.32196 D18 0.65203 0.00001 0.00000 0.05956 0.05953 0.71156 D19 -0.46552 -0.00009 0.00000 0.06167 0.06180 -0.40372 D20 2.57751 -0.00031 0.00000 0.03217 0.03199 2.60950 D21 -2.81835 0.00046 0.00000 0.03798 0.03816 -2.78018 D22 0.22468 0.00024 0.00000 0.00848 0.00835 0.23304 D23 2.46822 -0.00024 0.00000 0.05795 0.05817 2.52640 D24 -0.77193 -0.00046 0.00000 0.02845 0.02836 -0.74357 D25 -0.32362 -0.00025 0.00000 -0.01753 -0.01756 -0.34118 D26 -2.22539 0.00017 0.00000 -0.00499 -0.00466 -2.23005 D27 2.06169 -0.00016 0.00000 -0.00880 -0.00866 2.05303 D28 1.68197 -0.00031 0.00000 -0.02196 -0.02228 1.65969 D29 -0.21981 0.00011 0.00000 -0.00942 -0.00937 -0.22918 D30 -2.21591 -0.00022 0.00000 -0.01323 -0.01337 -2.22928 D31 -2.27594 -0.00037 0.00000 0.00297 0.00273 -2.27321 D32 2.10547 0.00006 0.00000 0.01552 0.01563 2.12110 D33 0.10937 -0.00028 0.00000 0.01171 0.01163 0.12100 D34 0.05808 -0.00014 0.00000 -0.02915 -0.02937 0.02871 D35 2.20224 -0.00050 0.00000 -0.03748 -0.03757 2.16467 D36 -2.05942 -0.00046 0.00000 -0.03748 -0.03754 -2.09696 D37 -2.96353 0.00013 0.00000 0.00493 0.00464 -2.95888 D38 -0.81936 -0.00023 0.00000 -0.00340 -0.00356 -0.82292 D39 1.20216 -0.00020 0.00000 -0.00340 -0.00353 1.19863 D40 -3.08542 0.00001 0.00000 -0.04315 -0.04331 -3.12874 D41 -0.36008 0.00000 0.00000 -0.01770 -0.01765 -0.37773 D42 -0.04915 -0.00020 0.00000 -0.07230 -0.07222 -0.12138 D43 2.67619 -0.00020 0.00000 -0.04684 -0.04656 2.62963 D44 0.68249 -0.00009 0.00000 0.01396 0.01381 0.69630 D45 2.81564 -0.00010 0.00000 0.01480 0.01479 2.83043 D46 -1.43656 -0.00014 0.00000 0.01734 0.01731 -1.41925 D47 -1.45645 0.00021 0.00000 0.02288 0.02274 -1.43370 D48 0.67670 0.00020 0.00000 0.02373 0.02372 0.70042 D49 2.70769 0.00016 0.00000 0.02626 0.02625 2.73393 D50 2.79593 0.00015 0.00000 0.02237 0.02221 2.81814 D51 -1.35411 0.00014 0.00000 0.02322 0.02319 -1.33092 D52 0.67688 0.00009 0.00000 0.02575 0.02572 0.70259 D53 -1.05475 -0.00033 0.00000 -0.02689 -0.02675 -1.08150 D54 3.09558 -0.00022 0.00000 -0.02623 -0.02611 3.06947 D55 1.06529 -0.00019 0.00000 -0.03004 -0.03000 1.03529 D56 3.09616 -0.00015 0.00000 -0.02617 -0.02613 3.07002 D57 0.96330 -0.00003 0.00000 -0.02551 -0.02550 0.93780 D58 -1.06700 0.00000 0.00000 -0.02932 -0.02939 -1.09638 D59 1.06454 -0.00018 0.00000 -0.02939 -0.02934 1.03520 D60 -1.06832 -0.00006 0.00000 -0.02873 -0.02870 -1.09702 D61 -3.09861 -0.00003 0.00000 -0.03254 -0.03259 -3.13120 D62 -0.38643 -0.00002 0.00000 0.06786 0.06775 -0.31869 D63 1.72561 -0.00006 0.00000 0.07064 0.07049 1.79611 D64 -2.53305 -0.00004 0.00000 0.06785 0.06781 -2.46525 D65 1.69984 0.00015 0.00000 0.07632 0.07621 1.77605 D66 -2.47130 0.00012 0.00000 0.07910 0.07896 -2.39234 D67 -0.44678 0.00014 0.00000 0.07632 0.07627 -0.37051 D68 -2.54755 0.00025 0.00000 0.08124 0.08129 -2.46627 D69 -0.43551 0.00021 0.00000 0.08402 0.08403 -0.35148 D70 1.58901 0.00023 0.00000 0.08123 0.08135 1.67036 D71 -1.94868 -0.00060 0.00000 -0.05511 -0.05495 -2.00363 D72 -0.66195 0.00011 0.00000 -0.06735 -0.06732 -0.72927 D73 1.88011 -0.00012 0.00000 -0.06197 -0.06200 1.81811 D74 2.24629 -0.00056 0.00000 -0.06182 -0.06164 2.18464 D75 -2.75017 0.00015 0.00000 -0.07407 -0.07402 -2.82418 D76 -0.20810 -0.00009 0.00000 -0.06869 -0.06869 -0.27680 D77 0.15859 -0.00043 0.00000 -0.06304 -0.06301 0.09559 D78 1.44532 0.00028 0.00000 -0.07528 -0.07538 1.36994 D79 -2.29580 0.00004 0.00000 -0.06990 -0.07006 -2.36585 D80 0.98536 -0.00003 0.00000 -0.04021 -0.04042 0.94494 D81 3.12910 -0.00007 0.00000 -0.04281 -0.04288 3.08622 D82 -1.12780 -0.00007 0.00000 -0.04490 -0.04496 -1.17276 D83 -1.12305 -0.00003 0.00000 -0.04298 -0.04307 -1.16613 D84 1.02070 -0.00007 0.00000 -0.04559 -0.04554 0.97516 D85 3.04698 -0.00007 0.00000 -0.04767 -0.04762 2.99936 D86 3.13296 -0.00003 0.00000 -0.03911 -0.03930 3.09366 D87 -1.00648 -0.00007 0.00000 -0.04171 -0.04177 -1.04824 D88 1.01981 -0.00007 0.00000 -0.04380 -0.04385 0.97596 D89 -0.41605 0.00002 0.00000 0.00236 0.00251 -0.41355 D90 1.68085 0.00014 0.00000 0.00628 0.00640 1.68724 D91 -2.54696 0.00012 0.00000 0.00658 0.00673 -2.54023 D92 -2.55823 0.00004 0.00000 0.00589 0.00590 -2.55233 D93 -0.46133 0.00015 0.00000 0.00980 0.00979 -0.45153 D94 1.59405 0.00014 0.00000 0.01011 0.01013 1.60418 D95 1.69930 0.00003 0.00000 0.00753 0.00754 1.70684 D96 -2.48699 0.00014 0.00000 0.01145 0.01143 -2.47555 D97 -0.43161 0.00013 0.00000 0.01176 0.01177 -0.41984 D98 2.02679 0.00005 0.00000 0.03471 0.03490 2.06169 D99 -0.67098 0.00001 0.00000 0.00349 0.00373 -0.66726 D100 -0.06866 0.00006 0.00000 0.03246 0.03254 -0.03612 D101 -2.76643 0.00001 0.00000 0.00125 0.00137 -2.76506 D102 -2.15989 0.00008 0.00000 0.03163 0.03168 -2.12821 D103 1.42552 0.00003 0.00000 0.00042 0.00051 1.42603 D104 0.21968 0.00035 0.00000 0.00848 0.00837 0.22805 D105 -1.46427 -0.00065 0.00000 0.00738 0.00730 -1.45697 D106 2.30152 -0.00045 0.00000 0.00408 0.00408 2.30560 D107 3.02889 0.00054 0.00000 0.03482 0.03453 3.06342 D108 1.34493 -0.00046 0.00000 0.03372 0.03345 1.37839 D109 -1.17245 -0.00026 0.00000 0.03042 0.03023 -1.14222 Item Value Threshold Converged? Maximum Force 0.003331 0.000450 NO RMS Force 0.000460 0.000300 NO Maximum Displacement 0.185295 0.001800 NO RMS Displacement 0.044875 0.001200 NO Predicted change in Energy=-2.533119D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.156483 -1.525773 0.294929 2 6 0 1.068657 -0.773729 0.997648 3 6 0 0.612092 0.448011 0.489400 4 6 0 1.415225 1.330366 -0.409973 5 6 0 2.783264 0.706732 -0.735347 6 6 0 2.663409 -0.806466 -0.967018 7 1 0 3.000649 -1.706447 0.991640 8 1 0 0.849913 1.524702 -1.344088 9 1 0 3.217283 1.195187 -1.626266 10 1 0 3.640551 -1.222910 -1.271358 11 6 0 -1.645876 -1.425008 -0.174981 12 6 0 -2.375210 -0.344638 -1.041124 13 6 0 -2.869819 0.898070 -0.258164 14 6 0 -1.763592 1.618277 0.579084 15 6 0 -0.732901 0.582196 0.829405 16 6 0 -1.244123 -0.734315 1.091203 17 1 0 -2.319819 -2.272290 0.040264 18 1 0 -1.673856 -0.005805 -1.826779 19 1 0 -3.314536 1.616211 -0.967925 20 1 0 -1.342852 2.475615 0.024316 21 1 0 -2.198643 2.026128 1.509135 22 1 0 -3.678818 0.585687 0.427727 23 1 0 -3.232079 -0.809377 -1.557130 24 1 0 -0.794851 -1.840738 -0.744982 25 1 0 1.772579 -2.532893 0.020364 26 1 0 1.968409 -0.997441 -1.807593 27 1 0 3.486425 0.898247 0.098103 28 1 0 1.556562 2.319283 0.071485 29 1 0 -1.827561 -0.943130 1.976342 30 1 0 0.822807 -1.149065 1.987129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497582 0.000000 3 C 2.513720 1.399791 0.000000 4 C 3.033790 2.555136 1.494137 0.000000 5 C 2.537401 2.852178 2.506179 1.538284 0.000000 6 C 1.538470 2.530657 2.811186 2.536594 1.535515 7 H 1.109354 2.145366 3.255632 3.701394 2.975429 8 H 3.701203 3.288520 2.139509 1.109015 2.185746 9 H 3.495699 3.921498 3.438216 2.178314 1.104851 10 H 2.178862 3.459016 3.881212 3.494749 2.178478 11 C 3.832611 3.027856 3.007993 4.125245 4.947283 12 C 4.869945 4.025038 3.448880 4.191824 5.273399 13 C 5.607552 4.459099 3.589584 4.309470 5.676413 14 C 5.033169 3.730753 2.649800 3.341558 4.820015 15 C 3.616316 2.261072 1.393777 2.590417 3.850633 16 C 3.581142 2.315006 2.281578 3.686268 4.651102 17 H 4.545263 3.826753 4.024657 5.208876 5.959664 18 H 4.635025 4.011044 3.285757 3.651728 4.643798 19 H 6.434199 5.365414 4.348206 4.771128 6.169636 20 H 5.322564 4.161849 2.854696 3.017813 4.553116 21 H 5.749558 4.333136 3.380909 4.150555 5.621201 22 H 6.206983 4.971049 4.293561 5.215895 6.567031 23 H 5.742817 5.002448 4.532876 5.243272 6.257657 24 H 3.144995 2.765489 2.956613 3.879764 4.392335 25 H 1.112231 2.131960 3.233035 3.903545 3.476745 26 H 2.176030 2.954485 3.033992 2.770927 2.172074 27 H 2.771888 3.074132 2.935577 2.175944 1.107137 28 H 3.897985 3.265356 2.137366 1.108934 2.180847 29 H 4.363396 3.061799 3.177763 4.623737 5.597768 30 H 2.187268 1.086458 2.199601 3.499234 3.833961 6 7 8 9 10 6 C 0.000000 7 H 2.181752 0.000000 8 H 2.977464 4.530079 0.000000 9 H 2.178990 3.914057 2.406791 0.000000 10 H 1.104922 2.400925 3.916927 2.480385 0.000000 11 C 4.424913 4.799001 4.036900 5.711564 5.402703 12 C 5.060283 5.906481 3.740005 5.830046 6.083893 13 C 5.833055 6.542776 3.925341 6.246022 6.921707 14 C 5.279029 5.824259 3.246191 5.463670 6.379752 15 C 4.085394 4.382192 2.849156 4.691485 5.176745 16 C 4.417045 4.355806 3.926676 5.568820 5.447977 17 H 5.291107 5.434397 5.136222 6.742419 6.192540 18 H 4.493564 5.717226 2.990794 5.040419 5.480215 19 H 6.450209 7.400103 4.182405 6.578399 7.518371 20 H 5.273038 6.106665 2.754085 5.015849 6.339728 21 H 6.147721 6.421258 4.205473 6.312959 7.237649 22 H 6.641328 7.084289 4.952825 7.221259 7.728587 23 H 5.924949 6.793222 4.707013 6.754060 6.890987 24 H 3.616432 4.176088 3.793463 5.107908 4.509054 25 H 2.179232 1.770465 4.379169 4.324019 2.621816 26 H 1.107277 3.066580 2.797691 2.529859 1.770436 27 H 2.172069 2.796215 3.069781 1.770327 2.529523 28 H 3.474752 4.374765 1.770468 2.627535 4.323582 29 H 5.371299 4.986372 4.927912 6.557562 6.366009 30 H 3.497453 2.458591 4.271624 4.928048 4.308465 11 12 13 14 15 11 C 0.000000 12 C 1.565034 0.000000 13 C 2.627098 1.549835 0.000000 14 C 3.137523 2.617668 1.563144 0.000000 15 C 2.423052 2.656141 2.418471 1.482716 0.000000 16 C 1.497225 2.445000 2.669899 2.463088 1.436346 17 H 1.103819 2.210953 3.231523 3.966891 3.359932 18 H 2.177925 1.106327 2.169762 2.904113 2.878621 19 H 3.558398 2.175459 1.103295 2.190586 3.311257 20 H 3.917448 3.186653 2.213611 1.104455 2.145983 21 H 3.879708 3.486478 2.201439 1.104810 2.166880 22 H 2.922157 2.173113 1.105671 2.181109 2.973177 23 H 2.192117 1.102936 2.175757 3.551530 3.725307 24 H 1.105430 2.196258 3.470382 3.828367 2.890180 25 H 3.598806 4.808261 5.779355 5.481687 4.078696 26 H 3.988896 4.458773 5.422374 5.144515 4.092198 27 H 5.640266 6.099292 6.366220 5.320946 4.293879 28 H 4.933160 4.877828 4.660618 3.431107 2.972129 29 H 2.212104 3.124615 3.077229 2.918428 2.200083 30 H 3.293214 4.477135 4.782007 4.041068 2.599580 16 17 18 19 20 16 C 0.000000 17 H 2.151037 0.000000 18 H 3.038094 3.006671 0.000000 19 H 3.748545 4.138399 2.461787 0.000000 20 H 3.384029 4.847404 3.113448 2.368682 0.000000 21 H 2.950563 4.544080 3.941125 2.747558 1.771752 22 H 2.847866 3.188266 3.074497 1.772718 3.031717 23 H 3.312290 2.350319 1.773837 2.497487 4.106254 24 H 2.190340 1.768721 2.304326 4.283575 4.418487 25 H 3.671794 4.100735 4.655752 6.638563 5.898397 26 H 4.335045 4.840321 3.774892 5.953631 5.136385 27 H 5.101920 6.615747 5.581306 6.921340 5.080890 28 H 4.267098 6.009146 4.409653 5.030137 2.904009 29 H 1.080497 2.399455 3.919941 4.174929 3.966506 30 H 2.290611 3.863679 4.699603 5.787634 4.656288 21 22 23 24 25 21 H 0.000000 22 H 2.331358 0.000000 23 H 4.302331 2.466868 0.000000 24 H 4.690877 3.947157 2.768279 0.000000 25 H 6.226694 6.293585 5.523187 2.767044 0.000000 26 H 6.124294 6.276473 5.209911 3.078294 2.395284 27 H 5.965159 7.179627 7.126995 5.151908 3.836148 28 H 4.031668 5.526433 5.947434 4.847838 4.857251 29 H 3.028610 2.857033 3.804732 3.045947 4.394793 30 H 4.409024 5.070081 5.396226 3.249563 2.585578 26 27 28 29 30 26 H 0.000000 27 H 3.087018 0.000000 28 H 3.834215 2.396752 0.000000 29 H 5.360084 5.929325 5.071893 0.000000 30 H 3.966775 3.854188 4.029581 2.658378 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.297559 -1.282851 -0.299899 2 6 0 -1.080225 -0.748917 -0.989655 3 6 0 -0.512668 0.464356 -0.583129 4 6 0 -1.260668 1.533303 0.145083 5 6 0 -2.713944 1.113182 0.424016 6 6 0 -2.797031 -0.365461 0.829620 7 1 0 -3.108087 -1.447425 -1.039240 8 1 0 -0.740722 1.771432 1.095276 9 1 0 -3.144324 1.750444 1.217342 10 1 0 -3.836392 -0.628389 1.096924 11 6 0 1.447442 -1.562029 0.465564 12 6 0 2.243304 -0.476812 1.264462 13 6 0 2.939075 0.599308 0.392764 14 6 0 1.989378 1.336520 -0.606242 15 6 0 0.858635 0.402621 -0.824646 16 6 0 1.220825 -0.985402 -0.897458 17 1 0 2.025233 -2.500301 0.400606 18 1 0 1.537024 0.030907 1.948092 19 1 0 3.419281 1.341182 1.053283 20 1 0 1.640381 2.296142 -0.185353 21 1 0 2.533601 1.578528 -1.536757 22 1 0 3.748385 0.117238 -0.186144 23 1 0 2.999400 -0.971750 1.896778 24 1 0 0.514934 -1.807082 1.006262 25 1 0 -2.059944 -2.287411 0.114175 26 1 0 -2.189665 -0.533307 1.740113 27 1 0 -3.329808 1.283340 -0.480146 28 1 0 -1.246264 2.467603 -0.452087 29 1 0 1.833115 -1.363235 -1.703570 30 1 0 -0.815529 -1.264827 -1.908440 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7333921 0.6668393 0.5958821 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.5457277702 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= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\product opt TS pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.003380 -0.002455 0.003062 Ang= 0.59 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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) = 0.904669576647E-01 A.U. after 16 cycles NFock= 15 Conv=0.36D-08 -V/T= 1.0021 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 -0.000869364 -0.001402202 -0.000447512 2 6 0.002844781 -0.002782115 0.000470345 3 6 -0.001662671 0.001867096 -0.001021997 4 6 0.000332853 -0.000022435 0.000734743 5 6 0.000127133 0.000199995 -0.000252282 6 6 -0.000123174 0.000029401 0.000010180 7 1 -0.000009118 0.000356295 0.000012978 8 1 0.000083861 -0.000360964 0.000003587 9 1 0.000033293 0.000001543 0.000053125 10 1 -0.000075640 -0.000043311 0.000035218 11 6 0.000337643 -0.000839370 0.000297023 12 6 0.000153449 -0.000095176 -0.000118932 13 6 -0.000029396 0.000574400 -0.000279616 14 6 0.000126851 -0.000067295 -0.000249352 15 6 -0.001894032 -0.001476028 0.002120018 16 6 0.001467365 0.002087817 -0.001381296 17 1 0.000004067 -0.000080441 -0.000200483 18 1 -0.000080251 -0.000061972 -0.000028257 19 1 0.000031078 0.000044377 0.000020325 20 1 -0.000071499 -0.000044860 0.000022680 21 1 0.000113669 -0.000049892 0.000018332 22 1 -0.000108731 0.000052774 -0.000023900 23 1 -0.000034310 -0.000036628 0.000181703 24 1 -0.000549014 0.000506806 0.000367141 25 1 0.000705762 0.000393315 0.000215656 26 1 -0.000034664 0.000104278 0.000124212 27 1 -0.000013359 -0.000002605 0.000018992 28 1 -0.000257134 0.000070683 -0.000142511 29 1 0.000328446 0.000182875 -0.000272574 30 1 -0.000877894 0.000893640 -0.000287550 ------------------------------------------------------------------- Cartesian Forces: Max 0.002844781 RMS 0.000752598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001756631 RMS 0.000280114 Search for a saddle point. Step number 15 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02356 0.00060 0.00088 0.00211 0.00330 Eigenvalues --- 0.00755 0.00877 0.00954 0.01092 0.01482 Eigenvalues --- 0.01696 0.02106 0.02427 0.02580 0.02898 Eigenvalues --- 0.02968 0.03052 0.03060 0.03098 0.03111 Eigenvalues --- 0.03238 0.03399 0.03427 0.03529 0.03755 Eigenvalues --- 0.03821 0.04373 0.04387 0.04615 0.04913 Eigenvalues --- 0.05133 0.05526 0.05693 0.06441 0.06469 Eigenvalues --- 0.06513 0.06651 0.06699 0.07037 0.07072 Eigenvalues --- 0.07171 0.07301 0.07591 0.08394 0.09130 Eigenvalues --- 0.09187 0.09570 0.09582 0.10903 0.13358 Eigenvalues --- 0.13799 0.16106 0.16144 0.21457 0.23631 Eigenvalues --- 0.24205 0.24453 0.24711 0.25016 0.25252 Eigenvalues --- 0.25398 0.25406 0.25431 0.25431 0.25457 Eigenvalues --- 0.25466 0.25959 0.26047 0.26543 0.27209 Eigenvalues --- 0.27408 0.27504 0.31036 0.31356 0.32533 Eigenvalues --- 0.33822 0.34007 0.34575 0.34754 0.38382 Eigenvalues --- 0.39116 0.45376 0.45467 0.57758 Eigenvectors required to have negative eigenvalues: R6 D24 D23 D37 D20 1 0.58082 0.29905 0.21757 -0.19612 0.17875 D39 A8 D38 D3 D33 1 -0.17261 0.16300 -0.16130 -0.15069 0.13774 RFO step: Lambda0=6.408653596D-07 Lambda=-3.59011952D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03183968 RMS(Int)= 0.00065243 Iteration 2 RMS(Cart)= 0.00086650 RMS(Int)= 0.00012194 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00012194 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83002 -0.00005 0.00000 -0.00379 -0.00396 2.82606 R2 2.90729 0.00008 0.00000 -0.00113 -0.00122 2.90607 R3 2.09637 -0.00006 0.00000 0.00183 0.00183 2.09821 R4 2.10181 -0.00065 0.00000 -0.00690 -0.00690 2.09491 R5 2.64522 0.00155 0.00000 0.01266 0.01254 2.65776 R6 4.37473 0.00019 0.00000 0.00189 0.00189 4.37662 R7 2.05311 -0.00037 0.00000 -0.00142 -0.00142 2.05169 R8 2.82351 -0.00044 0.00000 -0.00013 -0.00009 2.82342 R9 2.63386 0.00018 0.00000 0.00200 0.00200 2.63586 R10 2.90694 0.00013 0.00000 0.00205 0.00218 2.90911 R11 2.09574 -0.00011 0.00000 0.00044 0.00044 2.09617 R12 2.09558 -0.00003 0.00000 -0.00100 -0.00100 2.09458 R13 2.90170 0.00030 0.00000 0.00100 0.00114 2.90284 R14 2.08787 -0.00003 0.00000 -0.00077 -0.00077 2.08709 R15 2.09218 0.00001 0.00000 -0.00027 -0.00027 2.09192 R16 2.08800 -0.00006 0.00000 -0.00124 -0.00124 2.08676 R17 2.09245 -0.00009 0.00000 0.00006 0.00006 2.09251 R18 2.95749 0.00019 0.00000 0.00178 0.00173 2.95921 R19 2.82935 -0.00009 0.00000 -0.00152 -0.00148 2.82787 R20 2.08592 0.00002 0.00000 -0.00139 -0.00139 2.08452 R21 2.08896 -0.00080 0.00000 -0.00377 -0.00377 2.08519 R22 2.92876 0.00027 0.00000 0.00049 0.00042 2.92918 R23 2.09065 -0.00005 0.00000 -0.00090 -0.00090 2.08976 R24 2.08425 -0.00004 0.00000 0.00077 0.00077 2.08502 R25 2.95391 -0.00019 0.00000 -0.00128 -0.00129 2.95263 R26 2.08493 0.00000 0.00000 0.00063 0.00063 2.08556 R27 2.08942 0.00005 0.00000 0.00036 0.00036 2.08978 R28 2.80193 0.00000 0.00000 0.00006 0.00012 2.80205 R29 2.08712 -0.00007 0.00000 -0.00025 -0.00025 2.08686 R30 2.08779 -0.00005 0.00000 0.00040 0.00040 2.08819 R31 2.71430 -0.00176 0.00000 -0.01601 -0.01592 2.69838 R32 2.04184 -0.00044 0.00000 0.00099 0.00099 2.04284 A1 1.97083 -0.00054 0.00000 -0.01210 -0.01284 1.95800 A2 1.91754 0.00000 0.00000 -0.00660 -0.00650 1.91104 A3 1.89634 0.00050 0.00000 0.01708 0.01734 1.91368 A4 1.91831 0.00014 0.00000 -0.00227 -0.00229 1.91602 A5 1.91198 0.00006 0.00000 0.00451 0.00486 1.91684 A6 1.84442 -0.00011 0.00000 0.00052 0.00044 1.84485 A7 2.10000 0.00059 0.00000 0.00773 0.00746 2.10746 A8 2.42371 0.00034 0.00000 0.02215 0.02216 2.44587 A9 2.00230 0.00045 0.00000 0.01794 0.01796 2.02027 A10 1.23869 -0.00074 0.00000 -0.00922 -0.00918 1.22951 A11 2.16325 -0.00099 0.00000 -0.02893 -0.02885 2.13440 A12 1.31089 -0.00037 0.00000 -0.01390 -0.01414 1.29675 A13 2.16357 -0.00056 0.00000 -0.00513 -0.00537 2.15820 A14 1.88620 0.00005 0.00000 0.00272 0.00271 1.88892 A15 2.22521 0.00052 0.00000 0.00229 0.00253 2.22774 A16 1.94544 0.00018 0.00000 0.00383 0.00365 1.94909 A17 1.91398 -0.00019 0.00000 -0.00364 -0.00361 1.91037 A18 1.91113 -0.00001 0.00000 0.00038 0.00044 1.91157 A19 1.92432 -0.00011 0.00000 -0.00551 -0.00553 1.91879 A20 1.91773 0.00007 0.00000 0.00375 0.00387 1.92160 A21 1.84875 0.00004 0.00000 0.00105 0.00103 1.84978 A22 1.94122 0.00013 0.00000 -0.00416 -0.00432 1.93690 A23 1.91844 -0.00007 0.00000 0.00181 0.00185 1.92030 A24 1.91290 -0.00001 0.00000 -0.00005 0.00000 1.91290 A25 1.92269 0.00000 0.00000 0.00093 0.00101 1.92370 A26 1.91094 -0.00007 0.00000 0.00172 0.00173 1.91267 A27 1.85570 0.00001 0.00000 -0.00004 -0.00007 1.85563 A28 1.94198 0.00030 0.00000 -0.00606 -0.00659 1.93538 A29 1.91889 -0.00017 0.00000 0.00271 0.00288 1.92177 A30 1.91265 -0.00005 0.00000 -0.00143 -0.00129 1.91136 A31 1.92192 -0.00007 0.00000 0.00460 0.00478 1.92670 A32 1.91080 -0.00011 0.00000 -0.00125 -0.00114 1.90967 A33 1.85561 0.00008 0.00000 0.00177 0.00168 1.85729 A34 1.84900 -0.00009 0.00000 -0.00238 -0.00271 1.84628 A35 1.93186 -0.00004 0.00000 0.00275 0.00287 1.93473 A36 1.91029 -0.00002 0.00000 -0.00559 -0.00555 1.90474 A37 1.93160 0.00026 0.00000 0.00850 0.00858 1.94018 A38 1.98557 -0.00012 0.00000 -0.00437 -0.00430 1.98127 A39 1.85659 0.00000 0.00000 0.00112 0.00108 1.85767 A40 2.00717 0.00014 0.00000 0.01170 0.01132 2.01849 A41 1.88495 -0.00018 0.00000 -0.00187 -0.00182 1.88313 A42 1.90720 0.00006 0.00000 -0.00443 -0.00426 1.90294 A43 1.89178 0.00007 0.00000 0.00013 0.00021 1.89199 A44 1.90316 -0.00014 0.00000 -0.00661 -0.00648 1.89669 A45 1.86432 0.00005 0.00000 0.00052 0.00045 1.86477 A46 1.99783 -0.00027 0.00000 0.00937 0.00908 2.00691 A47 1.90240 0.00010 0.00000 -0.00379 -0.00368 1.89872 A48 1.89690 0.00010 0.00000 -0.00126 -0.00121 1.89569 A49 1.90702 0.00020 0.00000 -0.00252 -0.00239 1.90463 A50 1.89200 -0.00006 0.00000 -0.00151 -0.00146 1.89054 A51 1.86298 -0.00006 0.00000 -0.00090 -0.00095 1.86203 A52 1.83425 0.00000 0.00000 0.00620 0.00598 1.84023 A53 1.93714 -0.00005 0.00000 -0.00119 -0.00109 1.93605 A54 1.92017 0.00009 0.00000 -0.00155 -0.00153 1.91864 A55 1.94165 0.00004 0.00000 -0.00052 -0.00048 1.94118 A56 1.97096 -0.00008 0.00000 -0.00317 -0.00308 1.96788 A57 1.86115 0.00000 0.00000 0.00013 0.00010 1.86125 A58 2.34186 -0.00066 0.00000 -0.00478 -0.00465 2.33720 A59 1.87516 0.00000 0.00000 -0.00433 -0.00442 1.87073 A60 2.00847 0.00061 0.00000 0.00659 0.00650 2.01497 A61 1.79881 -0.00008 0.00000 0.00924 0.00917 1.80798 A62 1.21607 0.00069 0.00000 0.00731 0.00729 1.22336 A63 2.17641 -0.00025 0.00000 -0.00294 -0.00290 2.17351 A64 1.94356 0.00024 0.00000 0.01013 0.00993 1.95350 A65 2.04737 0.00008 0.00000 -0.00733 -0.00728 2.04009 A66 2.11605 -0.00045 0.00000 -0.00822 -0.00814 2.10790 D1 0.00529 0.00017 0.00000 -0.06163 -0.06162 -0.05633 D2 1.67171 -0.00012 0.00000 -0.05227 -0.05222 1.61949 D3 -2.94341 0.00001 0.00000 -0.04069 -0.04035 -2.98375 D4 2.15361 -0.00004 0.00000 -0.07800 -0.07812 2.07549 D5 -2.46316 -0.00033 0.00000 -0.06865 -0.06872 -2.53188 D6 -0.79509 -0.00019 0.00000 -0.05706 -0.05684 -0.85194 D7 -2.11958 0.00010 0.00000 -0.07144 -0.07148 -2.19106 D8 -0.45316 -0.00019 0.00000 -0.06209 -0.06208 -0.51524 D9 1.21491 -0.00005 0.00000 -0.05051 -0.05020 1.16470 D10 0.71123 -0.00014 0.00000 0.05891 0.05883 0.77006 D11 2.84520 -0.00014 0.00000 0.06252 0.06242 2.90761 D12 -1.40447 -0.00017 0.00000 0.06539 0.06537 -1.33910 D13 -1.43665 0.00015 0.00000 0.07770 0.07774 -1.35891 D14 0.69731 0.00014 0.00000 0.08131 0.08133 0.77864 D15 2.73083 0.00011 0.00000 0.08418 0.08428 2.81511 D16 2.82726 0.00017 0.00000 0.07579 0.07574 2.90300 D17 -1.32196 0.00017 0.00000 0.07939 0.07932 -1.24264 D18 0.71156 0.00014 0.00000 0.08227 0.08227 0.79383 D19 -0.40372 -0.00008 0.00000 0.02836 0.02849 -0.37523 D20 2.60950 0.00001 0.00000 0.02774 0.02785 2.63735 D21 -2.78018 -0.00018 0.00000 0.00619 0.00626 -2.77393 D22 0.23304 -0.00009 0.00000 0.00558 0.00562 0.23865 D23 2.52640 0.00027 0.00000 0.01130 0.01154 2.53793 D24 -0.74357 0.00037 0.00000 0.01068 0.01090 -0.73267 D25 -0.34118 0.00022 0.00000 -0.00220 -0.00211 -0.34330 D26 -2.23005 -0.00014 0.00000 -0.01107 -0.01088 -2.24094 D27 2.05303 -0.00002 0.00000 -0.00564 -0.00553 2.04750 D28 1.65969 0.00035 0.00000 0.00268 0.00251 1.66220 D29 -0.22918 -0.00001 0.00000 -0.00620 -0.00626 -0.23544 D30 -2.22928 0.00011 0.00000 -0.00076 -0.00091 -2.23019 D31 -2.27321 -0.00011 0.00000 -0.01728 -0.01720 -2.29041 D32 2.12110 -0.00047 0.00000 -0.02615 -0.02597 2.09513 D33 0.12100 -0.00035 0.00000 -0.02071 -0.02062 0.10038 D34 0.02871 -0.00003 0.00000 0.01073 0.01085 0.03956 D35 2.16467 -0.00018 0.00000 0.00380 0.00379 2.16846 D36 -2.09696 -0.00024 0.00000 0.00321 0.00323 -2.09373 D37 -2.95888 -0.00008 0.00000 0.01161 0.01179 -2.94709 D38 -0.82292 -0.00024 0.00000 0.00468 0.00472 -0.81819 D39 1.19863 -0.00029 0.00000 0.00409 0.00417 1.20280 D40 -3.12874 -0.00005 0.00000 -0.00334 -0.00335 -3.13209 D41 -0.37773 -0.00002 0.00000 -0.01003 -0.01010 -0.38784 D42 -0.12138 -0.00006 0.00000 -0.00469 -0.00477 -0.12615 D43 2.62963 -0.00003 0.00000 -0.01138 -0.01153 2.61810 D44 0.69630 -0.00016 0.00000 -0.01560 -0.01572 0.68058 D45 2.83043 -0.00011 0.00000 -0.01598 -0.01608 2.81435 D46 -1.41925 -0.00015 0.00000 -0.01502 -0.01509 -1.43434 D47 -1.43370 0.00004 0.00000 -0.00975 -0.00976 -1.44347 D48 0.70042 0.00008 0.00000 -0.01014 -0.01012 0.69030 D49 2.73393 0.00005 0.00000 -0.00917 -0.00913 2.72481 D50 2.81814 0.00001 0.00000 -0.01001 -0.01004 2.80810 D51 -1.33092 0.00005 0.00000 -0.01039 -0.01040 -1.34132 D52 0.70259 0.00002 0.00000 -0.00943 -0.00941 0.69318 D53 -1.08150 -0.00009 0.00000 -0.02275 -0.02274 -1.10423 D54 3.06947 -0.00003 0.00000 -0.02525 -0.02520 3.04427 D55 1.03529 -0.00003 0.00000 -0.02932 -0.02935 1.00594 D56 3.07002 -0.00009 0.00000 -0.02286 -0.02286 3.04716 D57 0.93780 -0.00003 0.00000 -0.02537 -0.02532 0.91248 D58 -1.09638 -0.00003 0.00000 -0.02943 -0.02947 -1.12585 D59 1.03520 -0.00007 0.00000 -0.02436 -0.02438 1.01081 D60 -1.09702 0.00000 0.00000 -0.02687 -0.02685 -1.12387 D61 -3.13120 0.00000 0.00000 -0.03093 -0.03100 3.12098 D62 -0.31869 -0.00022 0.00000 0.04674 0.04677 -0.27192 D63 1.79611 -0.00016 0.00000 0.05326 0.05323 1.84934 D64 -2.46525 -0.00018 0.00000 0.05050 0.05053 -2.41472 D65 1.77605 0.00002 0.00000 0.05702 0.05703 1.83308 D66 -2.39234 0.00008 0.00000 0.06354 0.06349 -2.32885 D67 -0.37051 0.00007 0.00000 0.06078 0.06079 -0.30972 D68 -2.46627 -0.00001 0.00000 0.05663 0.05668 -2.40959 D69 -0.35148 0.00004 0.00000 0.06315 0.06314 -0.28834 D70 1.67036 0.00003 0.00000 0.06039 0.06044 1.73080 D71 -2.00363 -0.00035 0.00000 -0.03972 -0.03968 -2.04331 D72 -0.72927 0.00040 0.00000 -0.02744 -0.02736 -0.75663 D73 1.81811 0.00004 0.00000 -0.03814 -0.03810 1.78001 D74 2.18464 -0.00039 0.00000 -0.04624 -0.04622 2.13842 D75 -2.82418 0.00036 0.00000 -0.03397 -0.03390 -2.85808 D76 -0.27680 0.00000 0.00000 -0.04466 -0.04464 -0.32144 D77 0.09559 -0.00050 0.00000 -0.05083 -0.05086 0.04473 D78 1.36994 0.00025 0.00000 -0.03856 -0.03853 1.33142 D79 -2.36585 -0.00011 0.00000 -0.04925 -0.04928 -2.41513 D80 0.94494 -0.00030 0.00000 -0.04499 -0.04508 0.89986 D81 3.08622 -0.00016 0.00000 -0.04459 -0.04465 3.04158 D82 -1.17276 -0.00012 0.00000 -0.04842 -0.04843 -1.22119 D83 -1.16613 -0.00022 0.00000 -0.05048 -0.05051 -1.21663 D84 0.97516 -0.00008 0.00000 -0.05008 -0.05008 0.92508 D85 2.99936 -0.00004 0.00000 -0.05391 -0.05386 2.94550 D86 3.09366 -0.00024 0.00000 -0.04761 -0.04769 3.04597 D87 -1.04824 -0.00009 0.00000 -0.04721 -0.04726 -1.09551 D88 0.97596 -0.00006 0.00000 -0.05104 -0.05104 0.92492 D89 -0.41355 0.00004 0.00000 0.00541 0.00546 -0.40809 D90 1.68724 0.00007 0.00000 0.00788 0.00791 1.69516 D91 -2.54023 0.00010 0.00000 0.00634 0.00641 -2.53382 D92 -2.55233 -0.00005 0.00000 0.00568 0.00570 -2.54662 D93 -0.45153 -0.00002 0.00000 0.00815 0.00815 -0.44338 D94 1.60418 0.00000 0.00000 0.00661 0.00665 1.61083 D95 1.70684 -0.00005 0.00000 0.00894 0.00892 1.71576 D96 -2.47555 -0.00002 0.00000 0.01141 0.01137 -2.46418 D97 -0.41984 0.00000 0.00000 0.00987 0.00987 -0.40997 D98 2.06169 -0.00007 0.00000 0.01236 0.01238 2.07407 D99 -0.66726 0.00001 0.00000 0.02142 0.02156 -0.64570 D100 -0.03612 -0.00004 0.00000 0.01031 0.01031 -0.02581 D101 -2.76506 0.00005 0.00000 0.01937 0.01948 -2.74558 D102 -2.12821 -0.00001 0.00000 0.01270 0.01265 -2.11556 D103 1.42603 0.00007 0.00000 0.02176 0.02182 1.44785 D104 0.22805 0.00007 0.00000 0.00604 0.00608 0.23413 D105 -1.45697 0.00000 0.00000 -0.00358 -0.00362 -1.46060 D106 2.30560 0.00016 0.00000 0.00688 0.00691 2.31251 D107 3.06342 -0.00019 0.00000 -0.00154 -0.00155 3.06186 D108 1.37839 -0.00026 0.00000 -0.01116 -0.01125 1.36714 D109 -1.14222 -0.00011 0.00000 -0.00070 -0.00072 -1.14294 Item Value Threshold Converged? Maximum Force 0.001757 0.000450 NO RMS Force 0.000280 0.000300 YES Maximum Displacement 0.172178 0.001800 NO RMS Displacement 0.031784 0.001200 NO Predicted change in Energy=-2.092488D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.188166 -1.522751 0.321673 2 6 0 1.074267 -0.788301 0.997169 3 6 0 0.613714 0.441181 0.492882 4 6 0 1.422798 1.325654 -0.398968 5 6 0 2.787403 0.697898 -0.736066 6 6 0 2.655682 -0.815861 -0.961545 7 1 0 3.041393 -1.629271 1.024151 8 1 0 0.857599 1.525790 -1.332202 9 1 0 3.215169 1.181510 -1.632129 10 1 0 3.617743 -1.239687 -1.299500 11 6 0 -1.643113 -1.421354 -0.205754 12 6 0 -2.412592 -0.343180 -1.041000 13 6 0 -2.875285 0.910100 -0.254950 14 6 0 -1.758255 1.615649 0.579155 15 6 0 -0.733738 0.573101 0.828348 16 6 0 -1.240271 -0.740874 1.064683 17 1 0 -2.286637 -2.294105 -0.003334 18 1 0 -1.750704 -0.014610 -1.863710 19 1 0 -3.308739 1.635146 -0.965175 20 1 0 -1.332201 2.470296 0.024555 21 1 0 -2.186581 2.025430 1.511729 22 1 0 -3.688841 0.614641 0.433354 23 1 0 -3.294893 -0.812549 -1.508556 24 1 0 -0.788397 -1.793839 -0.795910 25 1 0 1.863692 -2.555998 0.084885 26 1 0 1.927714 -1.004999 -1.774210 27 1 0 3.498635 0.889529 0.090291 28 1 0 1.566633 2.310904 0.088015 29 1 0 -1.832246 -0.955706 1.943332 30 1 0 0.801657 -1.149056 1.984235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495488 0.000000 3 C 2.522943 1.406428 0.000000 4 C 3.036202 2.557240 1.494090 0.000000 5 C 2.531635 2.854422 2.510207 1.539435 0.000000 6 C 1.537827 2.517577 2.804487 2.534282 1.536118 7 H 1.110324 2.139520 3.234602 3.657417 2.928923 8 H 3.714742 3.290582 2.137004 1.109248 2.182871 9 H 3.490717 3.921330 3.439670 2.180380 1.104443 10 H 2.179912 3.456546 3.880998 3.494241 2.182008 11 C 3.868741 3.038409 3.008387 4.121067 4.939831 12 C 4.941178 4.063305 3.482319 4.231717 5.311947 13 C 5.647104 4.477870 3.598923 4.320526 5.687050 14 C 5.048771 3.738568 2.648217 3.340647 4.820278 15 C 3.631368 2.269536 1.394835 2.592930 3.855048 16 C 3.594103 2.316008 2.271887 3.674881 4.640574 17 H 4.552414 3.816297 4.017469 5.197989 5.935896 18 H 4.750272 4.094348 3.369235 3.743380 4.730081 19 H 6.468714 5.379092 4.351680 4.775335 6.172024 20 H 5.331575 4.165996 2.850127 3.013237 4.548745 21 H 5.757103 4.337624 3.374840 4.143437 5.617423 22 H 6.254608 4.997332 4.306461 5.227538 6.581505 23 H 5.823921 5.036745 4.566706 5.297142 6.314469 24 H 3.190989 2.774123 2.936361 3.844241 4.358748 25 H 1.108581 2.140142 3.272918 3.936461 3.480667 26 H 2.174541 2.907898 2.992948 2.752849 2.171789 27 H 2.754989 3.084656 2.947179 2.176850 1.106995 28 H 3.890733 3.267117 2.137249 1.108403 2.184302 29 H 4.372074 3.061220 3.168252 4.613707 5.590594 30 H 2.196854 1.085707 2.188221 3.491370 3.841154 6 7 8 9 10 6 C 0.000000 7 H 2.180228 0.000000 8 H 2.975537 4.502862 0.000000 9 H 2.179955 3.871242 2.401379 0.000000 10 H 1.104266 2.425553 3.907343 2.476874 0.000000 11 C 4.406527 4.847730 4.025928 5.693184 5.376419 12 C 5.090888 5.972004 3.777830 5.860530 6.102089 13 C 5.836935 6.564418 3.933697 6.250113 6.918965 14 C 5.269615 5.810693 3.240996 5.460147 6.370529 15 C 4.076898 4.374974 2.847445 4.692331 5.171974 16 C 4.392001 4.373048 3.909461 5.551514 5.425724 17 H 5.246893 5.466775 5.122861 6.708408 6.136248 18 H 4.568604 5.823321 3.075480 5.113143 5.535284 19 H 6.448393 7.412019 4.183903 6.573583 7.506836 20 H 5.260650 6.077333 2.743739 5.008408 6.326061 21 H 6.134944 6.397366 4.195786 6.306739 7.228705 22 H 6.651695 7.119005 4.961602 7.228618 7.734822 23 H 5.975665 6.872420 4.768870 6.809732 6.928974 24 H 3.584070 4.243466 3.743908 5.057718 4.469313 25 H 2.179527 1.768622 4.436367 4.329388 2.593432 26 H 1.107310 3.075845 2.783058 2.541368 1.771053 27 H 2.173772 2.724981 3.066494 1.769841 2.545441 28 H 3.473365 4.310017 1.770917 2.636683 4.328851 29 H 5.347838 5.005092 4.911437 6.544312 6.348148 30 H 3.496577 2.483704 4.261067 4.933019 4.326831 11 12 13 14 15 11 C 0.000000 12 C 1.565948 0.000000 13 C 2.637488 1.550055 0.000000 14 C 3.138905 2.624895 1.562462 0.000000 15 C 2.423670 2.674431 2.423495 1.482781 0.000000 16 C 1.496443 2.442621 2.672155 2.461147 1.427922 17 H 1.103083 2.213306 3.267529 3.988065 3.365124 18 H 2.176998 1.105851 2.169765 2.936902 2.937142 19 H 3.562755 2.173155 1.103628 2.188456 3.312899 20 H 3.910837 3.196608 2.212113 1.104321 2.145598 21 H 3.889142 3.489673 2.199870 1.105023 2.164954 22 H 2.956135 2.172545 1.105862 2.179550 2.981674 23 H 2.190049 1.103345 2.171432 3.551893 3.733719 24 H 1.103435 2.191458 3.458182 3.802110 2.871168 25 H 3.697238 4.944774 5.881091 5.546661 4.134083 26 H 3.922271 4.451275 5.389299 5.098283 4.043146 27 H 5.644944 6.143451 6.383296 5.329271 4.307880 28 H 4.931380 4.914576 4.670172 3.432124 2.976533 29 H 2.207072 3.101327 3.066203 2.911756 2.187959 30 H 3.293494 4.486968 4.772209 4.021318 2.580570 16 17 18 19 20 16 C 0.000000 17 H 2.155937 0.000000 18 H 3.059981 2.990706 0.000000 19 H 3.747580 4.172391 2.440601 0.000000 20 H 3.376675 4.859140 3.148881 2.362994 0.000000 21 H 2.957666 4.578625 3.968040 2.747110 1.771880 22 H 2.869057 3.258477 3.070641 1.772510 3.027263 23 H 3.293655 2.340359 1.774080 2.507323 4.120638 24 H 2.185116 1.767248 2.287332 4.258957 4.376270 25 H 3.726831 4.159519 4.829030 6.739612 5.956594 26 H 4.262066 4.749584 3.810464 5.919911 5.093160 27 H 5.105378 6.604064 5.673724 6.928946 5.083318 28 H 4.259805 6.005175 4.496884 5.033399 2.903906 29 H 1.081023 2.405678 3.922484 4.165569 3.958440 30 H 2.276327 3.846963 4.754808 5.774614 4.636099 21 22 23 24 25 21 H 0.000000 22 H 2.325941 0.000000 23 H 4.290058 2.441942 0.000000 24 H 4.676209 3.965405 2.784477 0.000000 25 H 6.279338 6.403515 5.673594 2.896596 0.000000 26 H 6.075222 6.248380 5.232899 2.992758 2.421968 27 H 5.969291 7.200907 7.183690 5.134634 3.813755 28 H 4.024310 5.533224 5.994950 4.814188 4.875960 29 H 3.032987 2.862336 3.751714 3.048858 4.435620 30 H 4.385225 5.067587 5.393937 3.266991 2.591320 26 27 28 29 30 26 H 0.000000 27 H 3.087620 0.000000 28 H 3.820140 2.398529 0.000000 29 H 5.287707 5.937756 5.066095 0.000000 30 H 3.926152 3.875119 4.018975 2.641308 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.331595 -1.268133 -0.324162 2 6 0 -1.095071 -0.750438 -0.987097 3 6 0 -0.516222 0.465086 -0.580310 4 6 0 -1.261644 1.533164 0.151715 5 6 0 -2.712230 1.112249 0.449190 6 6 0 -2.785114 -0.371528 0.840025 7 1 0 -3.146547 -1.351691 -1.073622 8 1 0 -0.734402 1.768906 1.098749 9 1 0 -3.130484 1.740396 1.255596 10 1 0 -3.811623 -0.638516 1.147270 11 6 0 1.442440 -1.559825 0.475043 12 6 0 2.287878 -0.492791 1.248907 13 6 0 2.951296 0.601060 0.373671 14 6 0 1.984848 1.335024 -0.610485 15 6 0 0.855228 0.398973 -0.825907 16 6 0 1.206937 -0.983660 -0.885808 17 1 0 1.982926 -2.519428 0.413163 18 1 0 1.622906 0.001700 1.981163 19 1 0 3.427503 1.345184 1.035110 20 1 0 1.635751 2.290716 -0.181171 21 1 0 2.517704 1.584203 -1.545926 22 1 0 3.762318 0.136481 -0.217379 23 1 0 3.074022 -1.007254 1.827419 24 1 0 0.513119 -1.760469 1.035108 25 1 0 -2.154177 -2.299218 0.042360 26 1 0 -2.137981 -0.552572 1.720126 27 1 0 -3.341634 1.292246 -0.443496 28 1 0 -1.250786 2.467531 -0.444436 29 1 0 1.820357 -1.363981 -1.690596 30 1 0 -0.809479 -1.249320 -1.908137 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7374229 0.6628205 0.5930625 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.2724710925 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= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\product opt TS pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.002399 -0.002667 0.001096 Ang= -0.43 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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) = 0.904710691582E-01 A.U. after 15 cycles NFock= 14 Conv=0.85D-08 -V/T= 1.0021 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 -0.000344452 0.000306243 0.000024214 2 6 -0.001553186 0.004809944 0.000144460 3 6 0.002372950 -0.003290199 -0.000305098 4 6 0.000146664 -0.000105223 0.000126551 5 6 -0.000362866 0.000119132 0.000162105 6 6 0.000180556 0.000196850 -0.000400427 7 1 0.000033680 -0.000083599 0.000020280 8 1 -0.000058806 -0.000017449 -0.000008736 9 1 -0.000093188 0.000100205 -0.000003654 10 1 0.000113332 0.000111232 0.000082802 11 6 0.000780766 0.000258364 0.000140596 12 6 -0.000086792 -0.000072141 -0.000181068 13 6 0.000026534 0.000164267 0.000011852 14 6 -0.000062536 -0.000160357 0.000690921 15 6 0.001854779 0.002858290 -0.001606823 16 6 -0.003549539 -0.003048195 0.001254581 17 1 -0.000112129 0.000097307 0.000134651 18 1 0.000052192 0.000075130 0.000005510 19 1 -0.000056488 0.000052084 0.000049806 20 1 0.000117078 -0.000022025 0.000009714 21 1 0.000003455 0.000135389 -0.000014070 22 1 -0.000007202 -0.000025123 0.000020908 23 1 0.000048334 -0.000072891 -0.000079679 24 1 0.000393751 -0.000325779 -0.000184285 25 1 -0.000297631 -0.000381459 0.000060477 26 1 0.000128191 -0.000088696 -0.000151128 27 1 0.000044944 -0.000036121 -0.000069343 28 1 0.000034834 0.000084765 -0.000133104 29 1 -0.000107840 -0.000400262 0.000289749 30 1 0.000360614 -0.001239683 -0.000091761 ------------------------------------------------------------------- Cartesian Forces: Max 0.004809944 RMS 0.000968562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002521938 RMS 0.000357986 Search for a saddle point. Step number 16 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02377 0.00024 0.00090 0.00201 0.00336 Eigenvalues --- 0.00753 0.00877 0.00957 0.01143 0.01483 Eigenvalues --- 0.01697 0.02108 0.02428 0.02583 0.02905 Eigenvalues --- 0.02969 0.03052 0.03060 0.03098 0.03111 Eigenvalues --- 0.03260 0.03399 0.03427 0.03542 0.03754 Eigenvalues --- 0.03820 0.04376 0.04392 0.04651 0.04939 Eigenvalues --- 0.05140 0.05525 0.05686 0.06444 0.06467 Eigenvalues --- 0.06517 0.06651 0.06700 0.07035 0.07072 Eigenvalues --- 0.07172 0.07301 0.07594 0.08390 0.09129 Eigenvalues --- 0.09185 0.09568 0.09581 0.10882 0.13290 Eigenvalues --- 0.13788 0.16048 0.16094 0.21595 0.23636 Eigenvalues --- 0.24204 0.24447 0.24744 0.25018 0.25255 Eigenvalues --- 0.25398 0.25406 0.25430 0.25431 0.25457 Eigenvalues --- 0.25466 0.25959 0.26047 0.26544 0.27212 Eigenvalues --- 0.27404 0.27505 0.31024 0.31336 0.32496 Eigenvalues --- 0.33822 0.34005 0.34567 0.34751 0.38370 Eigenvalues --- 0.39098 0.45368 0.45469 0.57690 Eigenvectors required to have negative eigenvalues: R6 D24 D23 D37 D20 1 0.57684 0.29475 0.21506 -0.19005 0.18286 D39 A8 D3 D38 D9 1 -0.16790 0.16474 -0.16135 -0.15663 -0.13844 RFO step: Lambda0=4.578072450D-05 Lambda=-2.46539877D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01844088 RMS(Int)= 0.00012058 Iteration 2 RMS(Cart)= 0.00020015 RMS(Int)= 0.00002711 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002711 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82606 0.00017 0.00000 0.00255 0.00253 2.82859 R2 2.90607 0.00038 0.00000 0.00166 0.00164 2.90772 R3 2.09821 0.00005 0.00000 -0.00019 -0.00019 2.09802 R4 2.09491 0.00043 0.00000 0.00290 0.00290 2.09782 R5 2.65776 -0.00229 0.00000 -0.00704 -0.00704 2.65072 R6 4.37662 0.00040 0.00000 -0.01495 -0.01491 4.36171 R7 2.05169 0.00024 0.00000 -0.00003 -0.00003 2.05166 R8 2.82342 0.00009 0.00000 -0.00067 -0.00067 2.82275 R9 2.63586 0.00035 0.00000 -0.00103 -0.00106 2.63480 R10 2.90911 -0.00067 0.00000 -0.00140 -0.00140 2.90771 R11 2.09617 0.00003 0.00000 0.00045 0.00045 2.09663 R12 2.09458 0.00002 0.00000 -0.00025 -0.00025 2.09433 R13 2.90284 -0.00026 0.00000 0.00047 0.00049 2.90334 R14 2.08709 0.00001 0.00000 0.00020 0.00020 2.08729 R15 2.09192 -0.00003 0.00000 -0.00008 -0.00008 2.09183 R16 2.08676 0.00003 0.00000 0.00025 0.00025 2.08701 R17 2.09251 0.00004 0.00000 -0.00028 -0.00028 2.09224 R18 2.95921 0.00031 0.00000 -0.00017 -0.00017 2.95905 R19 2.82787 -0.00049 0.00000 -0.00067 -0.00066 2.82720 R20 2.08452 0.00001 0.00000 0.00044 0.00044 2.08497 R21 2.08519 0.00051 0.00000 0.00326 0.00326 2.08845 R22 2.92918 0.00041 0.00000 0.00073 0.00073 2.92991 R23 2.08976 0.00005 0.00000 0.00014 0.00014 2.08989 R24 2.08502 0.00003 0.00000 -0.00001 -0.00001 2.08501 R25 2.95263 0.00030 0.00000 0.00035 0.00032 2.95295 R26 2.08556 0.00002 0.00000 0.00003 0.00003 2.08558 R27 2.08978 0.00003 0.00000 -0.00008 -0.00008 2.08969 R28 2.80205 -0.00027 0.00000 -0.00155 -0.00156 2.80049 R29 2.08686 0.00002 0.00000 0.00033 0.00033 2.08719 R30 2.08819 0.00004 0.00000 -0.00007 -0.00007 2.08812 R31 2.69838 0.00252 0.00000 0.01242 0.01242 2.71080 R32 2.04284 0.00037 0.00000 -0.00106 -0.00106 2.04177 A1 1.95800 0.00042 0.00000 0.00420 0.00414 1.96214 A2 1.91104 -0.00010 0.00000 -0.00016 -0.00014 1.91089 A3 1.91368 -0.00029 0.00000 -0.00406 -0.00405 1.90963 A4 1.91602 -0.00014 0.00000 -0.00195 -0.00195 1.91407 A5 1.91684 0.00003 0.00000 0.00140 0.00144 1.91828 A6 1.84485 0.00005 0.00000 0.00032 0.00031 1.84516 A7 2.10746 -0.00074 0.00000 -0.00564 -0.00569 2.10177 A8 2.44587 -0.00058 0.00000 -0.01996 -0.02003 2.42584 A9 2.02027 -0.00036 0.00000 -0.01211 -0.01206 2.00821 A10 1.22951 0.00093 0.00000 0.00867 0.00867 1.23817 A11 2.13440 0.00111 0.00000 0.01926 0.01922 2.15361 A12 1.29675 0.00024 0.00000 0.01447 0.01434 1.31109 A13 2.15820 0.00082 0.00000 0.00530 0.00528 2.16348 A14 1.88892 0.00011 0.00000 -0.00498 -0.00496 1.88396 A15 2.22774 -0.00091 0.00000 -0.00104 -0.00105 2.22669 A16 1.94909 0.00003 0.00000 -0.00255 -0.00256 1.94653 A17 1.91037 0.00004 0.00000 -0.00112 -0.00112 1.90925 A18 1.91157 -0.00002 0.00000 0.00326 0.00327 1.91484 A19 1.91879 -0.00002 0.00000 0.00028 0.00025 1.91904 A20 1.92160 -0.00002 0.00000 0.00104 0.00106 1.92267 A21 1.84978 -0.00002 0.00000 -0.00079 -0.00079 1.84899 A22 1.93690 -0.00035 0.00000 0.00069 0.00067 1.93757 A23 1.92030 0.00017 0.00000 -0.00100 -0.00099 1.91931 A24 1.91290 0.00001 0.00000 0.00081 0.00081 1.91371 A25 1.92370 0.00005 0.00000 0.00019 0.00019 1.92389 A26 1.91267 0.00019 0.00000 -0.00076 -0.00075 1.91192 A27 1.85563 -0.00006 0.00000 0.00005 0.00004 1.85567 A28 1.93538 -0.00025 0.00000 0.00117 0.00112 1.93650 A29 1.92177 0.00024 0.00000 -0.00116 -0.00115 1.92062 A30 1.91136 -0.00002 0.00000 0.00116 0.00117 1.91253 A31 1.92670 -0.00003 0.00000 -0.00174 -0.00173 1.92497 A32 1.90967 0.00013 0.00000 0.00073 0.00074 1.91041 A33 1.85729 -0.00006 0.00000 -0.00018 -0.00019 1.85710 A34 1.84628 -0.00013 0.00000 0.00335 0.00336 1.84964 A35 1.93473 0.00020 0.00000 -0.00132 -0.00132 1.93342 A36 1.90474 -0.00005 0.00000 0.00121 0.00122 1.90596 A37 1.94018 -0.00023 0.00000 -0.00173 -0.00172 1.93845 A38 1.98127 0.00022 0.00000 -0.00193 -0.00194 1.97933 A39 1.85767 0.00000 0.00000 0.00037 0.00037 1.85804 A40 2.01849 0.00012 0.00000 -0.00144 -0.00144 2.01704 A41 1.88313 0.00012 0.00000 0.00123 0.00122 1.88435 A42 1.90294 -0.00022 0.00000 -0.00049 -0.00047 1.90247 A43 1.89199 -0.00026 0.00000 -0.00047 -0.00046 1.89153 A44 1.89669 0.00021 0.00000 0.00120 0.00119 1.89788 A45 1.86477 0.00001 0.00000 0.00005 0.00005 1.86482 A46 2.00691 0.00000 0.00000 -0.00122 -0.00127 2.00564 A47 1.89872 0.00010 0.00000 0.00074 0.00074 1.89946 A48 1.89569 -0.00007 0.00000 0.00006 0.00008 1.89577 A49 1.90463 -0.00016 0.00000 -0.00030 -0.00027 1.90436 A50 1.89054 0.00014 0.00000 0.00104 0.00104 1.89158 A51 1.86203 -0.00001 0.00000 -0.00025 -0.00026 1.86177 A52 1.84023 -0.00004 0.00000 -0.00179 -0.00186 1.83837 A53 1.93605 0.00004 0.00000 0.00025 0.00026 1.93631 A54 1.91864 0.00005 0.00000 0.00141 0.00143 1.92007 A55 1.94118 -0.00014 0.00000 0.00029 0.00032 1.94150 A56 1.96788 0.00013 0.00000 0.00080 0.00081 1.96868 A57 1.86125 -0.00004 0.00000 -0.00088 -0.00089 1.86036 A58 2.33720 0.00052 0.00000 0.00262 0.00264 2.33985 A59 1.87073 -0.00016 0.00000 -0.00076 -0.00078 1.86995 A60 2.01497 -0.00034 0.00000 -0.00243 -0.00243 2.01253 A61 1.80798 -0.00020 0.00000 -0.01055 -0.01057 1.79741 A62 1.22336 -0.00094 0.00000 -0.00221 -0.00223 1.22113 A63 2.17351 0.00039 0.00000 -0.00401 -0.00400 2.16951 A64 1.95350 -0.00028 0.00000 -0.00778 -0.00784 1.94565 A65 2.04009 0.00010 0.00000 0.00820 0.00814 2.04823 A66 2.10790 0.00052 0.00000 0.00887 0.00888 2.11679 D1 -0.05633 0.00000 0.00000 0.01925 0.01921 -0.03712 D2 1.61949 0.00025 0.00000 0.01255 0.01258 1.63207 D3 -2.98375 -0.00016 0.00000 0.00928 0.00938 -2.97438 D4 2.07549 0.00004 0.00000 0.01949 0.01942 2.09491 D5 -2.53188 0.00029 0.00000 0.01278 0.01279 -2.51909 D6 -0.85194 -0.00013 0.00000 0.00951 0.00958 -0.84235 D7 -2.19106 -0.00011 0.00000 0.01749 0.01743 -2.17362 D8 -0.51524 0.00014 0.00000 0.01078 0.01080 -0.50443 D9 1.16470 -0.00028 0.00000 0.00751 0.00760 1.17230 D10 0.77006 0.00002 0.00000 -0.01539 -0.01539 0.75467 D11 2.90761 -0.00002 0.00000 -0.01759 -0.01761 2.89001 D12 -1.33910 0.00003 0.00000 -0.01781 -0.01782 -1.35692 D13 -1.35891 -0.00004 0.00000 -0.01665 -0.01664 -1.37555 D14 0.77864 -0.00009 0.00000 -0.01886 -0.01885 0.75978 D15 2.81511 -0.00003 0.00000 -0.01907 -0.01906 2.79604 D16 2.90300 -0.00004 0.00000 -0.01672 -0.01671 2.88628 D17 -1.24264 -0.00009 0.00000 -0.01892 -0.01893 -1.26157 D18 0.79383 -0.00003 0.00000 -0.01914 -0.01913 0.77470 D19 -0.37523 -0.00011 0.00000 -0.01472 -0.01471 -0.38994 D20 2.63735 -0.00007 0.00000 -0.02045 -0.02045 2.61690 D21 -2.77393 0.00020 0.00000 0.00506 0.00511 -2.76882 D22 0.23865 0.00024 0.00000 -0.00067 -0.00063 0.23802 D23 2.53793 -0.00013 0.00000 -0.00825 -0.00825 2.52969 D24 -0.73267 -0.00010 0.00000 -0.01398 -0.01399 -0.74666 D25 -0.34330 -0.00031 0.00000 -0.00206 -0.00207 -0.34537 D26 -2.24094 0.00006 0.00000 0.00340 0.00341 -2.23753 D27 2.04750 0.00002 0.00000 -0.00644 -0.00643 2.04107 D28 1.66220 -0.00049 0.00000 -0.00418 -0.00424 1.65797 D29 -0.23544 -0.00012 0.00000 0.00128 0.00124 -0.23420 D30 -2.23019 -0.00016 0.00000 -0.00856 -0.00859 -2.23878 D31 -2.29041 0.00008 0.00000 0.00334 0.00342 -2.28699 D32 2.09513 0.00045 0.00000 0.00880 0.00889 2.10403 D33 0.10038 0.00041 0.00000 -0.00104 -0.00094 0.09945 D34 0.03956 0.00011 0.00000 0.00336 0.00339 0.04296 D35 2.16846 0.00013 0.00000 0.00124 0.00125 2.16971 D36 -2.09373 0.00012 0.00000 0.00149 0.00150 -2.09223 D37 -2.94709 -0.00005 0.00000 0.01039 0.01044 -2.93666 D38 -0.81819 -0.00002 0.00000 0.00827 0.00829 -0.80990 D39 1.20280 -0.00004 0.00000 0.00852 0.00854 1.21135 D40 -3.13209 -0.00013 0.00000 0.00582 0.00579 -3.12630 D41 -0.38784 -0.00017 0.00000 0.00324 0.00318 -0.38466 D42 -0.12615 0.00008 0.00000 0.00037 0.00036 -0.12578 D43 2.61810 0.00004 0.00000 -0.00220 -0.00224 2.61586 D44 0.68058 0.00015 0.00000 0.00254 0.00254 0.68312 D45 2.81435 0.00010 0.00000 0.00256 0.00255 2.81690 D46 -1.43434 0.00013 0.00000 0.00251 0.00251 -1.43183 D47 -1.44347 0.00009 0.00000 0.00549 0.00550 -1.43796 D48 0.69030 0.00004 0.00000 0.00551 0.00551 0.69582 D49 2.72481 0.00007 0.00000 0.00546 0.00547 2.73027 D50 2.80810 0.00014 0.00000 0.00569 0.00570 2.81379 D51 -1.34132 0.00009 0.00000 0.00571 0.00571 -1.33561 D52 0.69318 0.00012 0.00000 0.00566 0.00566 0.69885 D53 -1.10423 0.00025 0.00000 0.00526 0.00525 -1.09898 D54 3.04427 0.00014 0.00000 0.00713 0.00713 3.05140 D55 1.00594 0.00015 0.00000 0.00793 0.00792 1.01386 D56 3.04716 0.00024 0.00000 0.00592 0.00592 3.05309 D57 0.91248 0.00012 0.00000 0.00780 0.00780 0.92028 D58 -1.12585 0.00013 0.00000 0.00859 0.00859 -1.11726 D59 1.01081 0.00016 0.00000 0.00621 0.00621 1.01702 D60 -1.12387 0.00005 0.00000 0.00808 0.00808 -1.11579 D61 3.12098 0.00006 0.00000 0.00888 0.00887 3.12986 D62 -0.27192 0.00037 0.00000 -0.01109 -0.01110 -0.28302 D63 1.84934 0.00021 0.00000 -0.01173 -0.01174 1.83760 D64 -2.41472 0.00018 0.00000 -0.01126 -0.01126 -2.42598 D65 1.83308 0.00013 0.00000 -0.01186 -0.01186 1.82122 D66 -2.32885 -0.00003 0.00000 -0.01249 -0.01250 -2.34135 D67 -0.30972 -0.00007 0.00000 -0.01202 -0.01203 -0.32175 D68 -2.40959 0.00021 0.00000 -0.01144 -0.01145 -2.42103 D69 -0.28834 0.00005 0.00000 -0.01207 -0.01208 -0.30042 D70 1.73080 0.00002 0.00000 -0.01160 -0.01161 1.71919 D71 -2.04331 0.00072 0.00000 0.01660 0.01656 -2.02675 D72 -0.75663 -0.00041 0.00000 0.00948 0.00949 -0.74714 D73 1.78001 0.00026 0.00000 0.02602 0.02603 1.80604 D74 2.13842 0.00068 0.00000 0.01708 0.01705 2.15547 D75 -2.85808 -0.00045 0.00000 0.00996 0.00998 -2.84810 D76 -0.32144 0.00022 0.00000 0.02650 0.02652 -0.29492 D77 0.04473 0.00070 0.00000 0.01920 0.01916 0.06389 D78 1.33142 -0.00043 0.00000 0.01208 0.01209 1.34351 D79 -2.41513 0.00024 0.00000 0.02862 0.02864 -2.38649 D80 0.89986 0.00023 0.00000 0.00519 0.00517 0.90503 D81 3.04158 0.00010 0.00000 0.00451 0.00449 3.04606 D82 -1.22119 0.00010 0.00000 0.00464 0.00463 -1.21656 D83 -1.21663 0.00018 0.00000 0.00492 0.00491 -1.21173 D84 0.92508 0.00005 0.00000 0.00423 0.00423 0.92931 D85 2.94550 0.00006 0.00000 0.00436 0.00436 2.94987 D86 3.04597 0.00019 0.00000 0.00447 0.00446 3.05042 D87 -1.09551 0.00006 0.00000 0.00378 0.00378 -1.09173 D88 0.92492 0.00006 0.00000 0.00391 0.00391 0.92883 D89 -0.40809 0.00013 0.00000 0.01068 0.01067 -0.39742 D90 1.69516 -0.00004 0.00000 0.01008 0.01007 1.70522 D91 -2.53382 -0.00003 0.00000 0.01002 0.01002 -2.52379 D92 -2.54662 0.00012 0.00000 0.01082 0.01081 -2.53582 D93 -0.44338 -0.00005 0.00000 0.01021 0.01020 -0.43318 D94 1.61083 -0.00003 0.00000 0.01016 0.01016 1.62099 D95 1.71576 0.00015 0.00000 0.01071 0.01069 1.72645 D96 -2.46418 -0.00002 0.00000 0.01010 0.01009 -2.45409 D97 -0.40997 -0.00001 0.00000 0.01005 0.01005 -0.39992 D98 2.07407 -0.00007 0.00000 -0.02089 -0.02091 2.05316 D99 -0.64570 -0.00007 0.00000 -0.01855 -0.01854 -0.66424 D100 -0.02581 -0.00002 0.00000 -0.02025 -0.02026 -0.04607 D101 -2.74558 -0.00002 0.00000 -0.01790 -0.01789 -2.76347 D102 -2.11556 0.00004 0.00000 -0.01987 -0.01990 -2.13546 D103 1.44785 0.00004 0.00000 -0.01753 -0.01753 1.43032 D104 0.23413 -0.00005 0.00000 -0.00113 -0.00110 0.23303 D105 -1.46060 0.00043 0.00000 0.00907 0.00906 -1.45154 D106 2.31251 -0.00010 0.00000 -0.00761 -0.00761 2.30490 D107 3.06186 0.00012 0.00000 -0.00193 -0.00191 3.05996 D108 1.36714 0.00060 0.00000 0.00827 0.00825 1.37539 D109 -1.14294 0.00008 0.00000 -0.00841 -0.00841 -1.15136 Item Value Threshold Converged? Maximum Force 0.002522 0.000450 NO RMS Force 0.000358 0.000300 NO Maximum Displacement 0.093790 0.001800 NO RMS Displacement 0.018514 0.001200 NO Predicted change in Energy=-1.021569D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.164164 -1.523159 0.313458 2 6 0 1.068100 -0.776634 1.007598 3 6 0 0.613226 0.450056 0.501734 4 6 0 1.417291 1.331810 -0.396728 5 6 0 2.775518 0.697018 -0.742910 6 6 0 2.634769 -0.816023 -0.969538 7 1 0 3.022267 -1.650129 1.006373 8 1 0 0.844729 1.531192 -1.325912 9 1 0 3.199594 1.179967 -1.641211 10 1 0 3.595450 -1.243797 -1.306883 11 6 0 -1.626585 -1.420789 -0.192887 12 6 0 -2.379847 -0.344347 -1.044818 13 6 0 -2.862881 0.906755 -0.266814 14 6 0 -1.762991 1.616483 0.586619 15 6 0 -0.733438 0.580740 0.838517 16 6 0 -1.238539 -0.739729 1.081425 17 1 0 -2.277419 -2.289653 0.004084 18 1 0 -1.701072 -0.012226 -1.852301 19 1 0 -3.286789 1.630569 -0.984048 20 1 0 -1.337960 2.479502 0.043984 21 1 0 -2.205377 2.015662 1.517180 22 1 0 -3.687418 0.607288 0.406455 23 1 0 -3.249835 -0.816365 -1.532344 24 1 0 -0.762891 -1.800619 -0.768341 25 1 0 1.816837 -2.549885 0.073544 26 1 0 1.907202 -1.000962 -1.783329 27 1 0 3.493594 0.883194 0.078702 28 1 0 1.568456 2.318292 0.085209 29 1 0 -1.823253 -0.963571 1.961992 30 1 0 0.814870 -1.145952 1.996641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496826 0.000000 3 C 2.516830 1.402703 0.000000 4 C 3.035298 2.557265 1.493736 0.000000 5 C 2.533546 2.855031 2.507117 1.538695 0.000000 6 C 1.538697 2.522909 2.802541 2.534473 1.536380 7 H 1.110223 2.140505 3.235570 3.665597 2.937682 8 H 3.709111 3.289562 2.136057 1.109488 2.182586 9 H 3.492813 3.922721 3.437192 2.179082 1.104547 10 H 2.179938 3.458694 3.877357 3.493782 2.181082 11 C 3.825786 3.019508 2.999885 4.108958 4.915907 12 C 4.886977 4.035793 3.461413 4.200926 5.268147 13 C 5.613589 4.462123 3.589228 4.303188 5.662349 14 C 5.035327 3.730859 2.648426 3.340988 4.817792 15 C 3.619140 2.261988 1.394275 2.591442 3.850610 16 C 3.575182 2.308116 2.276107 3.678267 4.637359 17 H 4.517840 3.806411 4.013662 5.189078 5.916957 18 H 4.681184 4.053598 3.333341 3.694499 4.666223 19 H 6.429806 5.359696 4.337197 4.750007 6.138504 20 H 5.325297 4.161742 2.852247 3.017090 4.551610 21 H 5.750226 4.332695 3.380352 4.153845 5.626380 22 H 6.228039 4.989145 4.304572 5.218055 6.564955 23 H 5.763499 5.009735 4.545826 5.261782 6.262460 24 H 3.132878 2.748642 2.927853 3.834502 4.331187 25 H 1.110117 2.139505 3.260624 3.930439 3.482535 26 H 2.176059 2.922958 3.000223 2.757626 2.172460 27 H 2.759172 3.082352 2.943312 2.176769 1.106951 28 H 3.894062 3.267985 2.139221 1.108269 2.184333 29 H 4.350896 3.050531 3.172873 4.618816 5.587732 30 H 2.189974 1.085693 2.196053 3.497204 3.840029 6 7 8 9 10 6 C 0.000000 7 H 2.179476 0.000000 8 H 2.973325 4.505777 0.000000 9 H 2.180401 3.879509 2.401700 0.000000 10 H 1.104400 2.417602 3.907351 2.478530 0.000000 11 C 4.373564 4.806521 4.013144 5.670412 5.342468 12 C 5.037312 5.924128 3.740928 5.814583 6.048294 13 C 5.803959 6.541684 3.906146 6.222315 6.885975 14 C 5.261084 5.809100 3.235004 5.457199 6.362345 15 C 4.069991 4.371530 2.842309 4.687948 5.164392 16 C 4.383467 4.357629 3.910544 5.549325 5.415307 17 H 5.220069 5.431413 5.110337 6.689016 6.107622 18 H 4.497208 5.758878 3.023297 5.048011 5.465107 19 H 6.407095 7.384371 4.146828 6.535141 7.465347 20 H 5.260255 6.082074 2.745913 5.011793 6.326636 21 H 6.134266 6.405249 4.197741 6.315658 7.228347 22 H 6.624894 7.104626 4.939134 7.207762 7.707283 23 H 5.911456 6.817589 4.724308 6.752209 6.862321 24 H 3.543163 4.183262 3.741161 5.034589 4.426649 25 H 2.182501 1.769971 4.422517 4.331766 2.602866 26 H 1.107164 3.073634 2.783861 2.539080 1.770918 27 H 2.173413 2.738695 3.067463 1.769918 2.540534 28 H 3.474687 4.325561 1.770472 2.633804 4.328407 29 H 5.337565 4.986345 4.914497 6.542692 6.334541 30 H 3.495584 2.471321 4.267007 4.932624 4.319083 11 12 13 14 15 11 C 0.000000 12 C 1.565860 0.000000 13 C 2.636542 1.550442 0.000000 14 C 3.138671 2.624301 1.562633 0.000000 15 C 2.422318 2.667096 2.421275 1.481956 0.000000 16 C 1.496092 2.445367 2.677152 2.464065 1.434493 17 H 1.103317 2.212443 3.260855 3.982698 3.364419 18 H 2.177901 1.105924 2.169814 2.933404 2.920347 19 H 3.562723 2.174059 1.103643 2.188414 3.308094 20 H 3.918122 3.200804 2.212580 1.104493 2.145233 21 H 3.881820 3.487681 2.201050 1.104986 2.164761 22 H 2.952853 2.172912 1.105818 2.180449 2.985529 23 H 2.189615 1.103341 2.172658 3.552388 3.728959 24 H 1.105162 2.193561 3.462854 3.809554 2.872930 25 H 3.633592 4.871065 5.827860 5.516977 4.109732 26 H 3.897872 4.399469 5.356574 5.092935 4.043369 27 H 5.621239 6.104626 6.365902 5.331733 4.305414 28 H 4.926089 4.894457 4.664023 3.441291 2.980818 29 H 2.211613 3.119959 3.089745 2.924373 2.198816 30 H 3.290937 4.483219 4.781494 4.032936 2.592291 16 17 18 19 20 16 C 0.000000 17 H 2.154576 0.000000 18 H 3.057768 2.994163 0.000000 19 H 3.752308 4.166938 2.442772 0.000000 20 H 3.383728 4.860969 3.152215 2.361244 0.000000 21 H 2.952429 4.564032 3.964853 2.752070 1.771403 22 H 2.875247 3.246886 3.071050 1.772317 3.025975 23 H 3.298935 2.340253 1.774169 2.507883 4.123447 24 H 2.184802 1.769064 2.292052 4.264931 4.394316 25 H 3.691586 4.103105 4.745974 6.681443 5.937032 26 H 4.262715 4.729336 3.741924 5.877188 5.097428 27 H 5.102197 6.586131 5.613832 6.903738 5.088547 28 H 4.268860 6.002541 4.458148 5.018932 2.911175 29 H 1.080460 2.407937 3.933041 4.189350 3.971022 30 H 2.284541 3.852347 4.735995 5.780759 4.646661 21 22 23 24 25 21 H 0.000000 22 H 2.326730 0.000000 23 H 4.290788 2.444833 0.000000 24 H 4.676363 3.966235 2.781609 0.000000 25 H 6.253520 6.354163 5.590629 2.815167 0.000000 26 H 6.075087 6.219437 5.166439 2.966319 2.419773 27 H 5.985815 7.193781 7.138473 5.102744 3.820677 28 H 4.047709 5.536692 5.971472 4.809279 4.874524 29 H 3.036397 2.891782 3.777193 3.046265 4.396917 30 H 4.398588 5.086564 5.392976 3.250083 2.583267 26 27 28 29 30 26 H 0.000000 27 H 3.087692 0.000000 28 H 3.824086 2.401188 0.000000 29 H 5.286314 5.935165 5.079039 0.000000 30 H 3.937306 3.869301 4.027711 2.644646 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.309490 -1.270399 -0.316629 2 6 0 -1.085206 -0.743785 -0.998019 3 6 0 -0.512550 0.470322 -0.591095 4 6 0 -1.255098 1.538532 0.142932 5 6 0 -2.702234 1.113185 0.447002 6 6 0 -2.768931 -0.369723 0.843235 7 1 0 -3.130099 -1.373596 -1.057267 8 1 0 -0.723267 1.774141 1.087712 9 1 0 -3.119072 1.743016 1.252970 10 1 0 -3.795801 -0.639015 1.147734 11 6 0 1.422984 -1.560410 0.471516 12 6 0 2.249601 -0.490067 1.260812 13 6 0 2.936314 0.597201 0.394704 14 6 0 1.992573 1.329420 -0.612784 15 6 0 0.858779 0.400929 -0.833261 16 6 0 1.207483 -0.989195 -0.894341 17 1 0 1.970083 -2.517114 0.419472 18 1 0 1.567451 0.010747 1.972798 19 1 0 3.401039 1.343298 1.062086 20 1 0 1.645876 2.293336 -0.199780 21 1 0 2.541185 1.563735 -1.542900 22 1 0 3.758191 0.126749 -0.176283 23 1 0 3.019516 -1.002655 1.862347 24 1 0 0.482770 -1.766539 1.014556 25 1 0 -2.111060 -2.296615 0.057359 26 1 0 -2.124803 -0.544792 1.726559 27 1 0 -3.336305 1.287451 -0.443462 28 1 0 -1.248780 2.473993 -0.451319 29 1 0 1.814951 -1.380471 -1.697634 30 1 0 -0.817236 -1.251731 -1.919383 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7281224 0.6687029 0.5985925 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.7050258078 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= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\product opt TS pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000783 0.001485 0.000580 Ang= 0.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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) = 0.903876886051E-01 A.U. after 15 cycles NFock= 14 Conv=0.55D-08 -V/T= 1.0021 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 0.000034099 -0.000110326 -0.000235524 2 6 0.000523619 -0.000949755 0.000447701 3 6 -0.001227318 0.000619167 -0.000238253 4 6 0.000098948 -0.000204666 -0.000014499 5 6 -0.000017637 -0.000038396 -0.000031496 6 6 -0.000047737 0.000039642 0.000042917 7 1 0.000002027 -0.000130929 -0.000001269 8 1 -0.000009058 0.000018699 -0.000003747 9 1 -0.000001143 0.000007438 -0.000007105 10 1 0.000043452 0.000040363 0.000056647 11 6 0.000345636 0.000010276 -0.000276138 12 6 -0.000145668 -0.000090835 -0.000026738 13 6 -0.000031903 0.000064194 -0.000037855 14 6 0.000123889 0.000023353 -0.000020723 15 6 -0.000162972 -0.000212741 0.000246546 16 6 0.000876431 0.000283371 0.000048841 17 1 -0.000042478 0.000075043 0.000020115 18 1 0.000059108 -0.000000955 0.000050088 19 1 -0.000040820 -0.000030860 0.000019899 20 1 -0.000011915 -0.000016163 -0.000005316 21 1 -0.000004729 -0.000013718 -0.000009436 22 1 0.000069098 -0.000018696 0.000053145 23 1 0.000029287 0.000033382 -0.000064206 24 1 -0.000425297 -0.000053679 0.000053548 25 1 0.000097782 0.000325347 -0.000006521 26 1 0.000061057 -0.000042175 -0.000024445 27 1 0.000028059 0.000000567 -0.000013466 28 1 -0.000008335 -0.000015329 0.000027976 29 1 0.000110724 0.000149425 -0.000174336 30 1 -0.000326207 0.000238957 0.000123650 ------------------------------------------------------------------- Cartesian Forces: Max 0.001227318 RMS 0.000242548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000591334 RMS 0.000101855 Search for a saddle point. Step number 17 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02543 -0.00155 0.00083 0.00225 0.00304 Eigenvalues --- 0.00752 0.00877 0.00961 0.01249 0.01486 Eigenvalues --- 0.01726 0.02151 0.02436 0.02575 0.02932 Eigenvalues --- 0.02977 0.03053 0.03060 0.03098 0.03112 Eigenvalues --- 0.03277 0.03399 0.03425 0.03562 0.03768 Eigenvalues --- 0.03830 0.04376 0.04405 0.04702 0.05033 Eigenvalues --- 0.05240 0.05525 0.05692 0.06452 0.06469 Eigenvalues --- 0.06524 0.06651 0.06701 0.07036 0.07072 Eigenvalues --- 0.07178 0.07302 0.07605 0.08412 0.09135 Eigenvalues --- 0.09185 0.09568 0.09581 0.10901 0.13375 Eigenvalues --- 0.13789 0.16059 0.16107 0.21791 0.23686 Eigenvalues --- 0.24212 0.24450 0.24775 0.25034 0.25264 Eigenvalues --- 0.25398 0.25406 0.25431 0.25431 0.25457 Eigenvalues --- 0.25466 0.25969 0.26047 0.26549 0.27255 Eigenvalues --- 0.27408 0.27518 0.31031 0.31343 0.32512 Eigenvalues --- 0.33823 0.34008 0.34575 0.34758 0.38376 Eigenvalues --- 0.39105 0.45383 0.45472 0.57762 Eigenvectors required to have negative eigenvalues: R6 D24 D23 D37 D20 1 0.57643 0.28291 0.20804 -0.18107 0.17893 A8 D3 D39 D38 D9 1 0.16320 -0.16231 -0.16069 -0.15089 -0.14019 RFO step: Lambda0=2.088648047D-06 Lambda=-1.58728415D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07442569 RMS(Int)= 0.00259430 Iteration 2 RMS(Cart)= 0.00355792 RMS(Int)= 0.00039493 Iteration 3 RMS(Cart)= 0.00000459 RMS(Int)= 0.00039492 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00039492 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82859 0.00014 0.00000 0.00065 0.00039 2.82898 R2 2.90772 -0.00003 0.00000 0.00031 0.00004 2.90776 R3 2.09802 0.00002 0.00000 -0.00129 -0.00129 2.09673 R4 2.09782 -0.00033 0.00000 -0.00300 -0.00300 2.09482 R5 2.65072 0.00059 0.00000 0.00629 0.00632 2.65704 R6 4.36171 -0.00029 0.00000 0.05537 0.05525 4.41695 R7 2.05166 0.00011 0.00000 0.00257 0.00257 2.05423 R8 2.82275 -0.00002 0.00000 0.00004 0.00026 2.82301 R9 2.63480 -0.00042 0.00000 -0.00171 -0.00156 2.63323 R10 2.90771 0.00008 0.00000 -0.00436 -0.00418 2.90353 R11 2.09663 0.00001 0.00000 -0.00027 -0.00027 2.09636 R12 2.09433 0.00000 0.00000 0.00241 0.00241 2.09674 R13 2.90334 -0.00006 0.00000 -0.00530 -0.00518 2.89816 R14 2.08729 0.00001 0.00000 0.00115 0.00115 2.08844 R15 2.09183 0.00001 0.00000 0.00142 0.00142 2.09326 R16 2.08701 0.00000 0.00000 0.00232 0.00232 2.08933 R17 2.09224 -0.00002 0.00000 -0.00073 -0.00073 2.09150 R18 2.95905 -0.00001 0.00000 -0.00134 -0.00152 2.95753 R19 2.82720 0.00026 0.00000 0.00756 0.00716 2.83437 R20 2.08497 -0.00003 0.00000 0.00248 0.00248 2.08745 R21 2.08845 -0.00034 0.00000 -0.01002 -0.01002 2.07844 R22 2.92991 0.00001 0.00000 -0.00224 -0.00196 2.92795 R23 2.08989 0.00000 0.00000 0.00083 0.00083 2.09072 R24 2.08501 -0.00001 0.00000 -0.00100 -0.00100 2.08401 R25 2.95295 -0.00005 0.00000 0.00065 0.00093 2.95388 R26 2.08558 -0.00002 0.00000 -0.00103 -0.00103 2.08455 R27 2.08969 -0.00001 0.00000 -0.00038 -0.00038 2.08931 R28 2.80049 -0.00007 0.00000 0.00144 0.00144 2.80193 R29 2.08719 -0.00001 0.00000 -0.00131 -0.00131 2.08588 R30 2.08812 -0.00001 0.00000 0.00019 0.00019 2.08831 R31 2.71080 -0.00031 0.00000 -0.01601 -0.01596 2.69484 R32 2.04177 -0.00023 0.00000 -0.00100 -0.00100 2.04077 A1 1.96214 -0.00003 0.00000 0.01831 0.01641 1.97855 A2 1.91089 0.00000 0.00000 0.00702 0.00736 1.91825 A3 1.90963 0.00007 0.00000 -0.01517 -0.01454 1.89510 A4 1.91407 0.00004 0.00000 0.00487 0.00514 1.91921 A5 1.91828 -0.00005 0.00000 -0.01317 -0.01251 1.90578 A6 1.84516 -0.00002 0.00000 -0.00320 -0.00343 1.84173 A7 2.10177 0.00010 0.00000 0.00705 0.00673 2.10850 A8 2.42584 0.00015 0.00000 0.03905 0.03904 2.46488 A9 2.00821 0.00019 0.00000 0.02186 0.02260 2.03081 A10 1.23817 -0.00022 0.00000 -0.02061 -0.02042 1.21775 A11 2.15361 -0.00028 0.00000 -0.02426 -0.02503 2.12859 A12 1.31109 -0.00013 0.00000 -0.04404 -0.04416 1.26693 A13 2.16348 -0.00029 0.00000 -0.01143 -0.01234 2.15114 A14 1.88396 0.00004 0.00000 0.01447 0.01426 1.89822 A15 2.22669 0.00026 0.00000 0.00210 0.00249 2.22918 A16 1.94653 0.00014 0.00000 0.00804 0.00728 1.95381 A17 1.90925 -0.00005 0.00000 0.00329 0.00346 1.91270 A18 1.91484 -0.00006 0.00000 -0.00877 -0.00857 1.90627 A19 1.91904 0.00001 0.00000 0.00701 0.00707 1.92611 A20 1.92267 -0.00007 0.00000 -0.00919 -0.00889 1.91377 A21 1.84899 0.00002 0.00000 -0.00082 -0.00088 1.84810 A22 1.93757 0.00008 0.00000 0.00730 0.00668 1.94425 A23 1.91931 -0.00003 0.00000 -0.00118 -0.00082 1.91848 A24 1.91371 -0.00001 0.00000 -0.00163 -0.00162 1.91210 A25 1.92389 -0.00001 0.00000 -0.00121 -0.00107 1.92283 A26 1.91192 -0.00004 0.00000 -0.00229 -0.00208 1.90984 A27 1.85567 0.00001 0.00000 -0.00141 -0.00151 1.85416 A28 1.93650 0.00003 0.00000 0.01607 0.01493 1.95143 A29 1.92062 -0.00002 0.00000 -0.00698 -0.00643 1.91419 A30 1.91253 0.00001 0.00000 -0.00040 -0.00031 1.91223 A31 1.92497 -0.00001 0.00000 -0.00949 -0.00911 1.91586 A32 1.91041 -0.00002 0.00000 0.00102 0.00129 1.91170 A33 1.85710 0.00001 0.00000 -0.00093 -0.00112 1.85599 A34 1.84964 0.00002 0.00000 0.00494 0.00257 1.85221 A35 1.93342 -0.00006 0.00000 -0.00940 -0.00874 1.92468 A36 1.90596 -0.00003 0.00000 0.00342 0.00395 1.90991 A37 1.93845 -0.00002 0.00000 -0.01579 -0.01512 1.92334 A38 1.97933 0.00012 0.00000 0.01890 0.01946 1.99878 A39 1.85804 -0.00003 0.00000 -0.00232 -0.00260 1.85543 A40 2.01704 -0.00003 0.00000 -0.00643 -0.00765 2.00939 A41 1.88435 -0.00005 0.00000 -0.00229 -0.00217 1.88218 A42 1.90247 0.00007 0.00000 0.00435 0.00494 1.90741 A43 1.89153 0.00007 0.00000 0.00021 0.00058 1.89211 A44 1.89788 -0.00004 0.00000 0.00319 0.00353 1.90141 A45 1.86482 -0.00001 0.00000 0.00145 0.00127 1.86609 A46 2.00564 0.00005 0.00000 -0.00678 -0.00737 1.99826 A47 1.89946 -0.00004 0.00000 0.00154 0.00167 1.90113 A48 1.89577 0.00001 0.00000 0.00205 0.00226 1.89804 A49 1.90436 0.00004 0.00000 0.00394 0.00434 1.90870 A50 1.89158 -0.00008 0.00000 -0.00149 -0.00154 1.89004 A51 1.86177 0.00002 0.00000 0.00126 0.00117 1.86294 A52 1.83837 0.00001 0.00000 -0.00453 -0.00562 1.83275 A53 1.93631 0.00000 0.00000 0.00207 0.00241 1.93872 A54 1.92007 -0.00003 0.00000 -0.00244 -0.00216 1.91791 A55 1.94150 0.00003 0.00000 0.00482 0.00520 1.94670 A56 1.96868 -0.00003 0.00000 -0.00109 -0.00084 1.96784 A57 1.86036 0.00001 0.00000 0.00117 0.00101 1.86137 A58 2.33985 -0.00008 0.00000 -0.00349 -0.00302 2.33683 A59 1.86995 -0.00003 0.00000 0.00553 0.00554 1.87549 A60 2.01253 0.00012 0.00000 0.00021 -0.00038 2.01215 A61 1.79741 0.00013 0.00000 0.02548 0.02572 1.82314 A62 1.22113 0.00020 0.00000 -0.00527 -0.00546 1.21567 A63 2.16951 -0.00013 0.00000 -0.00154 -0.00158 2.16793 A64 1.94565 0.00003 0.00000 0.01100 0.01013 1.95578 A65 2.04823 -0.00002 0.00000 -0.01429 -0.01425 2.03398 A66 2.11679 -0.00011 0.00000 -0.00605 -0.00556 2.11122 D1 -0.03712 0.00006 0.00000 0.07742 0.07743 0.04031 D2 1.63207 -0.00009 0.00000 0.07885 0.07875 1.71083 D3 -2.97438 0.00002 0.00000 0.05635 0.05652 -2.91786 D4 2.09491 0.00008 0.00000 0.10102 0.10092 2.19583 D5 -2.51909 -0.00006 0.00000 0.10245 0.10225 -2.41684 D6 -0.84235 0.00005 0.00000 0.07994 0.08002 -0.76234 D7 -2.17362 0.00009 0.00000 0.09262 0.09276 -2.08087 D8 -0.50443 -0.00005 0.00000 0.09405 0.09408 -0.41035 D9 1.17230 0.00006 0.00000 0.07154 0.07185 1.24415 D10 0.75467 -0.00005 0.00000 -0.09574 -0.09581 0.65886 D11 2.89001 -0.00006 0.00000 -0.10169 -0.10174 2.78826 D12 -1.35692 -0.00006 0.00000 -0.10711 -0.10698 -1.46390 D13 -1.37555 -0.00006 0.00000 -0.12062 -0.12058 -1.49613 D14 0.75978 -0.00006 0.00000 -0.12657 -0.12651 0.63327 D15 2.79604 -0.00006 0.00000 -0.13199 -0.13176 2.66429 D16 2.88628 -0.00002 0.00000 -0.11202 -0.11223 2.77405 D17 -1.26157 -0.00002 0.00000 -0.11797 -0.11817 -1.37974 D18 0.77470 -0.00002 0.00000 -0.12339 -0.12341 0.65128 D19 -0.38994 0.00002 0.00000 0.00684 0.00722 -0.38272 D20 2.61690 0.00011 0.00000 0.04534 0.04564 2.66254 D21 -2.76882 -0.00006 0.00000 -0.02940 -0.02922 -2.79805 D22 0.23802 0.00003 0.00000 0.00910 0.00920 0.24721 D23 2.52969 0.00012 0.00000 0.03571 0.03534 2.56503 D24 -0.74666 0.00021 0.00000 0.07421 0.07376 -0.67290 D25 -0.34537 0.00008 0.00000 -0.00009 -0.00047 -0.34584 D26 -2.23753 0.00007 0.00000 -0.00340 -0.00275 -2.24028 D27 2.04107 0.00008 0.00000 0.00688 0.00703 2.04810 D28 1.65797 0.00002 0.00000 -0.00623 -0.00741 1.65055 D29 -0.23420 0.00001 0.00000 -0.00954 -0.00969 -0.24389 D30 -2.23878 0.00001 0.00000 0.00073 0.00009 -2.23869 D31 -2.28699 -0.00009 0.00000 0.00987 0.01003 -2.27696 D32 2.10403 -0.00010 0.00000 0.00656 0.00776 2.11178 D33 0.09945 -0.00009 0.00000 0.01684 0.01753 0.11698 D34 0.04296 -0.00003 0.00000 -0.06516 -0.06520 -0.02224 D35 2.16971 0.00004 0.00000 -0.04877 -0.04893 2.12077 D36 -2.09223 0.00000 0.00000 -0.05284 -0.05288 -2.14510 D37 -2.93666 -0.00010 0.00000 -0.11207 -0.11179 -3.04844 D38 -0.80990 -0.00004 0.00000 -0.09568 -0.09552 -0.90543 D39 1.21135 -0.00007 0.00000 -0.09975 -0.09946 1.11188 D40 -3.12630 -0.00007 0.00000 -0.02826 -0.02814 3.12874 D41 -0.38466 -0.00003 0.00000 -0.02052 -0.02088 -0.40554 D42 -0.12578 -0.00004 0.00000 0.01075 0.01107 -0.11472 D43 2.61586 0.00001 0.00000 0.01849 0.01833 2.63419 D44 0.68312 0.00000 0.00000 0.04048 0.04046 0.72358 D45 2.81690 0.00002 0.00000 0.04305 0.04305 2.85995 D46 -1.43183 0.00001 0.00000 0.03970 0.03980 -1.39202 D47 -1.43796 -0.00003 0.00000 0.02615 0.02616 -1.41181 D48 0.69582 -0.00001 0.00000 0.02871 0.02875 0.72457 D49 2.73027 -0.00003 0.00000 0.02537 0.02550 2.75577 D50 2.81379 -0.00002 0.00000 0.02840 0.02833 2.84212 D51 -1.33561 0.00000 0.00000 0.03097 0.03092 -1.30469 D52 0.69885 -0.00002 0.00000 0.02762 0.02767 0.72652 D53 -1.09898 -0.00001 0.00000 0.04165 0.04203 -1.05695 D54 3.05140 0.00000 0.00000 0.04610 0.04640 3.09779 D55 1.01386 0.00001 0.00000 0.05215 0.05227 1.06612 D56 3.05309 -0.00002 0.00000 0.03904 0.03928 3.09236 D57 0.92028 0.00000 0.00000 0.04349 0.04364 0.96392 D58 -1.11726 0.00000 0.00000 0.04954 0.04951 -1.06775 D59 1.01702 0.00001 0.00000 0.04281 0.04295 1.05997 D60 -1.11579 0.00002 0.00000 0.04727 0.04732 -1.06847 D61 3.12986 0.00003 0.00000 0.05332 0.05318 -3.10014 D62 -0.28302 -0.00001 0.00000 -0.10303 -0.10303 -0.38605 D63 1.83760 0.00001 0.00000 -0.10883 -0.10901 1.72859 D64 -2.42598 0.00001 0.00000 -0.10607 -0.10608 -2.53206 D65 1.82122 -0.00005 0.00000 -0.12429 -0.12442 1.69680 D66 -2.34135 -0.00003 0.00000 -0.13009 -0.13040 -2.47175 D67 -0.32175 -0.00003 0.00000 -0.12733 -0.12747 -0.44921 D68 -2.42103 -0.00014 0.00000 -0.13054 -0.13031 -2.55134 D69 -0.30042 -0.00012 0.00000 -0.13634 -0.13629 -0.43671 D70 1.71919 -0.00012 0.00000 -0.13358 -0.13336 1.58583 D71 -2.02675 -0.00015 0.00000 0.08876 0.08891 -1.93785 D72 -0.74714 0.00012 0.00000 0.09311 0.09321 -0.65393 D73 1.80604 -0.00008 0.00000 0.07738 0.07730 1.88335 D74 2.15547 -0.00008 0.00000 0.10589 0.10615 2.26162 D75 -2.84810 0.00018 0.00000 0.11024 0.11045 -2.73765 D76 -0.29492 -0.00002 0.00000 0.09451 0.09455 -0.20037 D77 0.06389 -0.00011 0.00000 0.10717 0.10713 0.17102 D78 1.34351 0.00016 0.00000 0.11152 0.11143 1.45493 D79 -2.38649 -0.00004 0.00000 0.09579 0.09552 -2.29098 D80 0.90503 -0.00007 0.00000 0.03639 0.03589 0.94092 D81 3.04606 -0.00001 0.00000 0.03796 0.03765 3.08372 D82 -1.21656 -0.00001 0.00000 0.04139 0.04117 -1.17539 D83 -1.21173 -0.00003 0.00000 0.04358 0.04341 -1.16831 D84 0.92931 0.00003 0.00000 0.04515 0.04518 0.97449 D85 2.94987 0.00004 0.00000 0.04858 0.04870 2.99857 D86 3.05042 -0.00003 0.00000 0.04005 0.03970 3.09013 D87 -1.09173 0.00002 0.00000 0.04162 0.04147 -1.05026 D88 0.92883 0.00003 0.00000 0.04505 0.04499 0.97382 D89 -0.39742 -0.00004 0.00000 0.04479 0.04476 -0.35265 D90 1.70522 0.00000 0.00000 0.04896 0.04891 1.75413 D91 -2.52379 0.00000 0.00000 0.05015 0.05028 -2.47351 D92 -2.53582 -0.00006 0.00000 0.04453 0.04446 -2.49136 D93 -0.43318 -0.00001 0.00000 0.04870 0.04860 -0.38457 D94 1.62099 -0.00001 0.00000 0.04989 0.04998 1.67097 D95 1.72645 -0.00005 0.00000 0.04174 0.04159 1.76804 D96 -2.45409 -0.00001 0.00000 0.04591 0.04573 -2.40836 D97 -0.39992 -0.00001 0.00000 0.04710 0.04710 -0.35282 D98 2.05316 0.00004 0.00000 -0.05403 -0.05416 1.99900 D99 -0.66424 0.00003 0.00000 -0.06302 -0.06276 -0.72699 D100 -0.04607 0.00002 0.00000 -0.05638 -0.05645 -0.10252 D101 -2.76347 0.00000 0.00000 -0.06537 -0.06505 -2.82851 D102 -2.13546 0.00000 0.00000 -0.06053 -0.06085 -2.19632 D103 1.43032 -0.00001 0.00000 -0.06952 -0.06945 1.36087 D104 0.23303 0.00007 0.00000 0.00893 0.00899 0.24203 D105 -1.45154 -0.00014 0.00000 -0.01425 -0.01471 -1.46625 D106 2.30490 0.00003 0.00000 0.00503 0.00498 2.30989 D107 3.05996 0.00006 0.00000 0.01375 0.01371 3.07367 D108 1.37539 -0.00015 0.00000 -0.00942 -0.00999 1.36539 D109 -1.15136 0.00002 0.00000 0.00985 0.00970 -1.14165 Item Value Threshold Converged? Maximum Force 0.000591 0.000450 NO RMS Force 0.000102 0.000300 YES Maximum Displacement 0.373870 0.001800 NO RMS Displacement 0.074042 0.001200 NO Predicted change in Energy=-6.385757D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.194308 -1.528604 0.278332 2 6 0 1.082583 -0.798320 0.965246 3 6 0 0.592961 0.415567 0.451717 4 6 0 1.381063 1.295253 -0.462996 5 6 0 2.782001 0.727973 -0.739308 6 6 0 2.738286 -0.789539 -0.956789 7 1 0 3.017744 -1.724376 0.995767 8 1 0 0.826793 1.434835 -1.413757 9 1 0 3.222995 1.226794 -1.621388 10 1 0 3.751012 -1.162179 -1.197489 11 6 0 -1.715491 -1.435473 -0.143022 12 6 0 -2.375110 -0.329496 -1.032469 13 6 0 -2.857991 0.928579 -0.267792 14 6 0 -1.763657 1.608842 0.617101 15 6 0 -0.739010 0.559502 0.834904 16 6 0 -1.250016 -0.744344 1.104103 17 1 0 -2.455028 -2.216894 0.107335 18 1 0 -1.631597 -0.014691 -1.788855 19 1 0 -3.248148 1.661131 -0.994407 20 1 0 -1.337395 2.492752 0.111754 21 1 0 -2.213251 1.969364 1.560025 22 1 0 -3.704607 0.644967 0.384275 23 1 0 -3.227283 -0.763797 -1.581449 24 1 0 -0.918384 -1.935661 -0.712343 25 1 0 1.824273 -2.527528 -0.028364 26 1 0 2.105045 -1.019418 -1.834920 27 1 0 3.450298 0.958837 0.113387 28 1 0 1.469706 2.305120 -0.011991 29 1 0 -1.809502 -0.946692 2.005368 30 1 0 0.807174 -1.157817 1.953472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497030 0.000000 3 C 2.524713 1.406046 0.000000 4 C 3.030694 2.551865 1.493871 0.000000 5 C 2.544231 2.850105 2.511579 1.536483 0.000000 6 C 1.538718 2.536858 2.835241 2.536187 1.533640 7 H 1.109543 2.145543 3.279469 3.731604 3.013316 8 H 3.676307 3.272929 2.138592 1.109344 2.185720 9 H 3.501336 3.920858 3.445712 2.176987 1.105154 10 H 2.176153 3.454031 3.896467 3.492150 2.172922 11 C 3.933541 3.076271 3.018115 4.141002 5.026280 12 C 4.902616 4.020734 3.401084 4.131942 5.272568 13 C 5.644619 4.475565 3.562294 4.259358 5.663221 14 C 5.061998 3.743891 2.646678 3.339793 4.824809 15 C 3.643393 2.275713 1.393448 2.592409 3.860575 16 C 3.627717 2.337351 2.273228 3.679447 4.671513 17 H 4.703117 3.906796 4.042114 5.232212 6.067579 18 H 4.604644 3.945367 3.186526 3.542594 4.597058 19 H 6.435418 5.352044 4.289152 4.673956 6.107254 20 H 5.354623 4.173236 2.855967 3.025617 4.561597 21 H 5.771057 4.344694 3.393738 4.179250 5.637421 22 H 6.287515 5.033667 4.304215 5.196613 6.583723 23 H 5.782505 5.006175 4.485413 5.169862 6.248685 24 H 3.291806 2.848107 3.027784 3.973467 4.559443 25 H 1.108530 2.127798 3.226208 3.872854 3.467127 26 H 2.175562 2.989187 3.094235 2.786400 2.170716 27 H 2.791430 3.069095 2.928137 2.174196 1.107704 28 H 3.912387 3.276614 2.134037 1.109547 2.176809 29 H 4.399066 3.077016 3.168819 4.615067 5.605323 30 H 2.206291 1.087051 2.185565 3.490877 3.834998 6 7 8 9 10 6 C 0.000000 7 H 2.182771 0.000000 8 H 2.968242 4.537255 0.000000 9 H 2.177667 3.949815 2.414161 0.000000 10 H 1.105627 2.379941 3.916926 2.483080 0.000000 11 C 4.573355 4.876866 4.039387 5.801886 5.573980 12 C 5.134607 5.928094 3.675653 5.840175 6.184656 13 C 5.894486 6.569551 3.891936 6.236949 6.993892 14 C 5.338245 5.840849 3.296225 5.479370 6.432952 15 C 4.137833 4.399451 2.876529 4.709154 5.220642 16 C 4.489529 4.380179 3.924484 5.596562 5.521068 17 H 5.490011 5.566248 5.139960 6.862027 6.428836 18 H 4.515374 5.682738 2.878456 5.013621 5.535244 19 H 6.468740 7.394853 4.102708 6.515938 7.549872 20 H 5.341011 6.126408 2.851330 5.040197 6.400354 21 H 6.201904 6.428484 4.286137 6.342363 7.278934 22 H 6.735513 7.153860 4.938664 7.235529 7.832881 23 H 5.998239 6.823863 4.614936 6.750565 7.000195 24 H 3.839868 4.295972 3.859775 5.289471 4.757825 25 H 2.172096 1.765863 4.314464 4.311506 2.635025 26 H 1.106776 3.056595 2.799047 2.518110 1.770849 27 H 2.170036 2.857504 3.072706 1.770003 2.511480 28 H 3.475464 4.432700 1.770785 2.612846 4.316471 29 H 5.429683 4.992634 4.930734 6.572932 6.420596 30 H 3.512043 2.474835 4.249760 4.929725 4.312165 11 12 13 14 15 11 C 0.000000 12 C 1.565055 0.000000 13 C 2.628615 1.549405 0.000000 14 C 3.138146 2.617653 1.563124 0.000000 15 C 2.426887 2.637085 2.417071 1.482718 0.000000 16 C 1.499883 2.450076 2.695617 2.457333 1.426047 17 H 1.104632 2.206311 3.193289 3.920983 3.344016 18 H 2.175874 1.106361 2.169662 2.905499 2.830286 19 H 3.558490 2.173991 1.103098 2.191668 3.294805 20 H 3.954596 3.217325 2.214250 1.103800 2.149062 21 H 3.839408 3.468715 2.199963 1.105087 2.164925 22 H 2.926236 2.173546 1.105616 2.179576 3.000856 23 H 2.192198 1.102812 2.173984 3.550385 3.712328 24 H 1.099861 2.191871 3.487632 3.878842 2.941426 25 H 3.706165 4.845037 5.824568 5.513567 4.104315 26 H 4.199062 4.603446 5.557185 5.280816 4.208277 27 H 5.699460 6.075209 6.319867 5.278406 4.269703 28 H 4.914742 4.771287 4.548545 3.366779 2.939871 29 H 2.205296 3.151079 3.127815 2.908632 2.187364 30 H 3.291842 4.441721 4.766602 4.006178 2.567307 16 17 18 19 20 16 C 0.000000 17 H 2.148023 0.000000 18 H 3.007857 3.020475 0.000000 19 H 3.765978 4.108765 2.460236 0.000000 20 H 3.386914 4.840443 3.160085 2.359272 0.000000 21 H 2.915459 4.437738 3.935708 2.773291 1.771595 22 H 2.910904 3.135027 3.074900 1.772486 3.015340 23 H 3.334989 2.357935 1.774934 2.495060 4.128405 24 H 2.197428 1.764154 2.314666 4.294680 4.523887 25 H 3.730077 4.292706 4.621333 6.648876 5.934559 26 H 4.468776 5.099075 3.869638 6.045534 5.289166 27 H 5.096597 6.705086 5.512889 6.825658 5.027415 28 H 4.235774 5.988855 4.261085 4.861894 2.816085 29 H 1.079930 2.373320 3.911062 4.227185 3.954546 30 H 2.263717 3.895103 4.610787 5.751704 4.617116 21 22 23 24 25 21 H 0.000000 22 H 2.315289 0.000000 23 H 4.285708 2.465061 0.000000 24 H 4.699954 3.952880 2.731232 0.000000 25 H 6.248730 6.387763 5.571448 2.887957 0.000000 26 H 6.253491 6.437940 5.344466 3.352731 2.369994 27 H 5.932092 7.166908 7.101410 5.305217 3.849519 28 H 4.018475 5.448546 5.826075 4.917081 4.845665 29 H 2.977369 2.958504 3.861193 3.026237 4.454148 30 H 4.365436 5.105740 5.378453 3.269428 2.615010 26 27 28 29 30 26 H 0.000000 27 H 3.085303 0.000000 28 H 3.844382 2.398112 0.000000 29 H 5.484231 5.905602 5.039566 0.000000 30 H 4.006937 3.853862 4.036574 2.625692 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.333145 -1.285477 -0.268214 2 6 0 -1.092000 -0.791752 -0.944152 3 6 0 -0.496362 0.422163 -0.558679 4 6 0 -1.236147 1.508337 0.151671 5 6 0 -2.712881 1.146915 0.373955 6 6 0 -2.872493 -0.317789 0.799651 7 1 0 -3.118702 -1.491337 -1.024261 8 1 0 -0.741240 1.723032 1.121009 9 1 0 -3.153590 1.815343 1.135759 10 1 0 -3.938455 -0.536260 0.995628 11 6 0 1.516117 -1.566997 0.491174 12 6 0 2.238728 -0.423050 1.277696 13 6 0 2.928280 0.648017 0.395659 14 6 0 1.994875 1.308889 -0.669874 15 6 0 0.867999 0.359479 -0.834878 16 6 0 1.233336 -1.018368 -0.875826 17 1 0 2.170476 -2.453968 0.418323 18 1 0 1.485363 0.079739 1.913053 19 1 0 3.350412 1.431033 1.047975 20 1 0 1.644162 2.299085 -0.330923 21 1 0 2.554338 1.475311 -1.608235 22 1 0 3.779749 0.179691 -0.131652 23 1 0 2.987752 -0.864376 1.956215 24 1 0 0.623380 -1.886733 1.048384 25 1 0 -2.112672 -2.263654 0.204437 26 1 0 -2.339480 -0.485670 1.754986 27 1 0 -3.282360 1.323384 -0.559619 28 1 0 -1.166064 2.444867 -0.439170 29 1 0 1.829206 -1.411353 -1.686228 30 1 0 -0.790114 -1.320349 -1.844780 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7413284 0.6589409 0.5887540 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 415.8671019872 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= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\product opt TS pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999866 0.016010 0.002954 -0.001772 Ang= 1.88 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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) = 0.907428211788E-01 A.U. after 16 cycles NFock= 15 Conv=0.48D-08 -V/T= 1.0021 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 -0.001643092 0.000347089 0.001319899 2 6 -0.000153838 0.007981928 -0.003603854 3 6 0.008742330 -0.006252245 0.000399685 4 6 -0.001036241 0.001478559 0.000575776 5 6 0.000363700 0.000375867 0.000501907 6 6 0.000232072 -0.000429280 -0.000099871 7 1 -0.000081839 0.000752831 0.000099399 8 1 0.000217503 -0.000479790 0.000024310 9 1 -0.000022611 -0.000044037 0.000023855 10 1 -0.000192040 -0.000314005 -0.000251125 11 6 0.000263083 0.000740610 0.001238590 12 6 -0.000013431 -0.000240913 0.000001312 13 6 -0.000171221 -0.000135165 0.000321009 14 6 0.000583567 0.000833786 0.000228942 15 6 -0.001708576 0.001545616 0.000785200 16 6 -0.007424986 -0.002623289 -0.000355115 17 1 0.000240223 -0.000318520 0.000140650 18 1 -0.000116952 0.000063812 -0.000257521 19 1 0.000096754 0.000198701 0.000050336 20 1 0.000039362 -0.000039016 -0.000104455 21 1 0.000185794 0.000105253 0.000054796 22 1 -0.000117631 -0.000108432 -0.000117318 23 1 0.000010240 -0.000253915 0.000027181 24 1 0.001790984 -0.000174050 -0.000290267 25 1 -0.000185669 -0.001572339 -0.000010517 26 1 -0.000269910 0.000154409 0.000009091 27 1 -0.000106926 -0.000005202 0.000030830 28 1 -0.000339994 0.000240552 -0.000361372 29 1 -0.000563283 0.000037874 0.000650750 30 1 0.001382627 -0.001866688 -0.001032104 ------------------------------------------------------------------- Cartesian Forces: Max 0.008742330 RMS 0.001788329 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004999198 RMS 0.000717700 Search for a saddle point. Step number 18 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02750 0.00014 0.00093 0.00161 0.00330 Eigenvalues --- 0.00754 0.00872 0.00951 0.01273 0.01493 Eigenvalues --- 0.01733 0.02227 0.02441 0.02611 0.02944 Eigenvalues --- 0.02987 0.03053 0.03061 0.03099 0.03112 Eigenvalues --- 0.03291 0.03400 0.03426 0.03580 0.03769 Eigenvalues --- 0.03824 0.04363 0.04407 0.04699 0.05052 Eigenvalues --- 0.05327 0.05523 0.05693 0.06453 0.06471 Eigenvalues --- 0.06523 0.06650 0.06701 0.07036 0.07070 Eigenvalues --- 0.07175 0.07301 0.07599 0.08417 0.09129 Eigenvalues --- 0.09180 0.09570 0.09583 0.10876 0.13273 Eigenvalues --- 0.13773 0.16115 0.16157 0.21869 0.23726 Eigenvalues --- 0.24209 0.24454 0.24781 0.25043 0.25267 Eigenvalues --- 0.25398 0.25405 0.25431 0.25431 0.25457 Eigenvalues --- 0.25466 0.25976 0.26045 0.26542 0.27287 Eigenvalues --- 0.27411 0.27524 0.31039 0.31360 0.32512 Eigenvalues --- 0.33806 0.34005 0.34586 0.34756 0.38378 Eigenvalues --- 0.39113 0.45403 0.45471 0.57677 Eigenvectors required to have negative eigenvalues: R6 D24 D23 D37 D39 1 -0.58828 -0.28343 -0.20811 0.19556 0.18094 D20 D38 A8 D3 D33 1 -0.18001 0.17258 -0.16150 0.14527 -0.13772 RFO step: Lambda0=3.739846599D-04 Lambda=-9.63280295D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04211117 RMS(Int)= 0.00074546 Iteration 2 RMS(Cart)= 0.00105346 RMS(Int)= 0.00016153 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00016153 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82898 -0.00159 0.00000 -0.00186 -0.00188 2.82710 R2 2.90776 -0.00018 0.00000 0.00214 0.00211 2.90986 R3 2.09673 -0.00013 0.00000 0.00047 0.00047 2.09721 R4 2.09482 0.00148 0.00000 0.00339 0.00339 2.09821 R5 2.65704 -0.00500 0.00000 -0.00562 -0.00554 2.65150 R6 4.41695 0.00312 0.00000 -0.04790 -0.04801 4.36894 R7 2.05423 -0.00067 0.00000 -0.00231 -0.00231 2.05192 R8 2.82301 -0.00023 0.00000 -0.00210 -0.00205 2.82096 R9 2.63323 0.00396 0.00000 0.00172 0.00185 2.63508 R10 2.90353 -0.00030 0.00000 0.00276 0.00280 2.90634 R11 2.09636 -0.00019 0.00000 0.00054 0.00054 2.09690 R12 2.09674 0.00004 0.00000 -0.00277 -0.00277 2.09397 R13 2.89816 0.00050 0.00000 0.00587 0.00582 2.90397 R14 2.08844 -0.00005 0.00000 -0.00106 -0.00106 2.08737 R15 2.09326 -0.00004 0.00000 -0.00120 -0.00120 2.09206 R16 2.08933 -0.00002 0.00000 -0.00161 -0.00161 2.08772 R17 2.09150 0.00012 0.00000 0.00030 0.00030 2.09180 R18 2.95753 0.00008 0.00000 -0.00045 -0.00052 2.95700 R19 2.83437 -0.00206 0.00000 -0.00585 -0.00591 2.82846 R20 2.08745 0.00010 0.00000 -0.00094 -0.00094 2.08651 R21 2.07844 0.00153 0.00000 0.00816 0.00816 2.08660 R22 2.92795 0.00067 0.00000 0.00158 0.00159 2.92954 R23 2.09072 0.00012 0.00000 0.00026 0.00026 2.09098 R24 2.08401 0.00008 0.00000 0.00051 0.00051 2.08452 R25 2.95388 0.00082 0.00000 0.00105 0.00111 2.95499 R26 2.08455 0.00006 0.00000 0.00089 0.00089 2.08544 R27 2.08931 0.00005 0.00000 -0.00041 -0.00041 2.08891 R28 2.80193 -0.00012 0.00000 -0.00185 -0.00180 2.80013 R29 2.08588 0.00003 0.00000 -0.00041 -0.00041 2.08546 R30 2.08831 0.00001 0.00000 0.00042 0.00042 2.08873 R31 2.69484 0.00122 0.00000 0.01190 0.01191 2.70675 R32 2.04077 0.00083 0.00000 0.00028 0.00028 2.04105 A1 1.97855 0.00032 0.00000 -0.01053 -0.01073 1.96782 A2 1.91825 -0.00016 0.00000 -0.00500 -0.00510 1.91315 A3 1.89510 -0.00020 0.00000 0.01059 0.01071 1.90581 A4 1.91921 -0.00024 0.00000 -0.00467 -0.00472 1.91450 A5 1.90578 0.00018 0.00000 0.00841 0.00848 1.91425 A6 1.84173 0.00010 0.00000 0.00249 0.00249 1.84422 A7 2.10850 -0.00039 0.00000 -0.00177 -0.00163 2.10687 A8 2.46488 -0.00090 0.00000 -0.04252 -0.04273 2.42215 A9 2.03081 -0.00119 0.00000 -0.02395 -0.02329 2.00752 A10 1.21775 0.00106 0.00000 0.01618 0.01627 1.23402 A11 2.12859 0.00159 0.00000 0.02222 0.02116 2.14975 A12 1.26693 0.00070 0.00000 0.04670 0.04669 1.31362 A13 2.15114 0.00186 0.00000 0.00880 0.00858 2.15972 A14 1.89822 0.00034 0.00000 -0.01079 -0.01092 1.88730 A15 2.22918 -0.00221 0.00000 -0.00136 -0.00162 2.22756 A16 1.95381 -0.00093 0.00000 -0.01250 -0.01253 1.94128 A17 1.91270 0.00030 0.00000 -0.00351 -0.00371 1.90899 A18 1.90627 0.00030 0.00000 0.01182 0.01187 1.91815 A19 1.92611 -0.00003 0.00000 -0.00723 -0.00734 1.91877 A20 1.91377 0.00055 0.00000 0.01173 0.01176 1.92553 A21 1.84810 -0.00014 0.00000 0.00071 0.00075 1.84886 A22 1.94425 -0.00073 0.00000 -0.00798 -0.00810 1.93615 A23 1.91848 0.00033 0.00000 0.00103 0.00103 1.91951 A24 1.91210 0.00007 0.00000 0.00229 0.00235 1.91445 A25 1.92283 0.00007 0.00000 0.00111 0.00117 1.92400 A26 1.90984 0.00038 0.00000 0.00247 0.00247 1.91231 A27 1.85416 -0.00009 0.00000 0.00160 0.00158 1.85574 A28 1.95143 -0.00042 0.00000 -0.00654 -0.00674 1.94469 A29 1.91419 0.00019 0.00000 0.00244 0.00249 1.91668 A30 1.91223 -0.00001 0.00000 0.00028 0.00035 1.91258 A31 1.91586 0.00013 0.00000 0.00538 0.00550 1.92136 A32 1.91170 0.00023 0.00000 -0.00172 -0.00172 1.90998 A33 1.85599 -0.00009 0.00000 0.00052 0.00049 1.85647 A34 1.85221 -0.00018 0.00000 0.00214 0.00172 1.85393 A35 1.92468 0.00039 0.00000 0.00528 0.00537 1.93004 A36 1.90991 0.00020 0.00000 -0.00157 -0.00149 1.90842 A37 1.92334 -0.00021 0.00000 0.00682 0.00688 1.93022 A38 1.99878 -0.00027 0.00000 -0.01365 -0.01352 1.98526 A39 1.85543 0.00011 0.00000 0.00145 0.00141 1.85685 A40 2.00939 0.00004 0.00000 0.00541 0.00514 2.01453 A41 1.88218 0.00026 0.00000 0.00131 0.00137 1.88355 A42 1.90741 -0.00034 0.00000 -0.00291 -0.00282 1.90459 A43 1.89211 -0.00042 0.00000 -0.00257 -0.00252 1.88960 A44 1.90141 0.00049 0.00000 0.00007 0.00017 1.90158 A45 1.86609 -0.00004 0.00000 -0.00179 -0.00183 1.86427 A46 1.99826 -0.00021 0.00000 0.00576 0.00559 2.00386 A47 1.90113 0.00016 0.00000 -0.00297 -0.00293 1.89821 A48 1.89804 -0.00002 0.00000 -0.00028 -0.00024 1.89780 A49 1.90870 -0.00021 0.00000 -0.00463 -0.00455 1.90414 A50 1.89004 0.00032 0.00000 0.00159 0.00161 1.89165 A51 1.86294 -0.00003 0.00000 0.00026 0.00024 1.86318 A52 1.83275 -0.00059 0.00000 0.00166 0.00155 1.83430 A53 1.93872 0.00015 0.00000 0.00084 0.00085 1.93957 A54 1.91791 0.00029 0.00000 -0.00072 -0.00067 1.91724 A55 1.94670 0.00020 0.00000 0.00235 0.00239 1.94908 A56 1.96784 0.00006 0.00000 -0.00439 -0.00437 1.96348 A57 1.86137 -0.00010 0.00000 0.00024 0.00022 1.86160 A58 2.33683 0.00011 0.00000 0.00007 0.00009 2.33691 A59 1.87549 -0.00014 0.00000 -0.00637 -0.00642 1.86906 A60 2.01215 -0.00004 0.00000 0.00164 0.00154 2.01369 A61 1.82314 -0.00118 0.00000 -0.02522 -0.02512 1.79802 A62 1.21567 -0.00123 0.00000 0.00607 0.00599 1.22166 A63 2.16793 0.00100 0.00000 0.00075 0.00072 2.16865 A64 1.95578 0.00007 0.00000 -0.00522 -0.00542 1.95037 A65 2.03398 0.00036 0.00000 0.01349 0.01337 2.04735 A66 2.11122 0.00029 0.00000 0.00234 0.00249 2.11371 D1 0.04031 -0.00006 0.00000 -0.00722 -0.00729 0.03302 D2 1.71083 0.00064 0.00000 -0.01194 -0.01202 1.69881 D3 -2.91786 -0.00025 0.00000 0.01125 0.01132 -2.90654 D4 2.19583 -0.00027 0.00000 -0.02469 -0.02475 2.17108 D5 -2.41684 0.00043 0.00000 -0.02942 -0.02947 -2.44631 D6 -0.76234 -0.00046 0.00000 -0.00623 -0.00614 -0.76847 D7 -2.08087 -0.00035 0.00000 -0.01854 -0.01859 -2.09946 D8 -0.41035 0.00035 0.00000 -0.02327 -0.02332 -0.43367 D9 1.24415 -0.00055 0.00000 -0.00008 0.00002 1.24417 D10 0.65886 0.00018 0.00000 0.02686 0.02679 0.68565 D11 2.78826 0.00019 0.00000 0.03100 0.03095 2.81922 D12 -1.46390 0.00018 0.00000 0.03319 0.03317 -1.43073 D13 -1.49613 0.00034 0.00000 0.04453 0.04448 -1.45165 D14 0.63327 0.00035 0.00000 0.04867 0.04864 0.68191 D15 2.66429 0.00034 0.00000 0.05086 0.05086 2.71514 D16 2.77405 0.00026 0.00000 0.03938 0.03932 2.81337 D17 -1.37974 0.00027 0.00000 0.04352 0.04348 -1.33625 D18 0.65128 0.00026 0.00000 0.04571 0.04570 0.69699 D19 -0.38272 -0.00034 0.00000 -0.01468 -0.01461 -0.39733 D20 2.66254 -0.00064 0.00000 -0.04953 -0.04947 2.61308 D21 -2.79805 0.00024 0.00000 0.02747 0.02760 -2.77045 D22 0.24721 -0.00005 0.00000 -0.00738 -0.00726 0.23996 D23 2.56503 -0.00045 0.00000 -0.03927 -0.03974 2.52529 D24 -0.67290 -0.00074 0.00000 -0.07412 -0.07460 -0.74749 D25 -0.34584 -0.00054 0.00000 0.00104 0.00075 -0.34509 D26 -2.24028 -0.00079 0.00000 -0.00192 -0.00190 -2.24218 D27 2.04810 -0.00033 0.00000 -0.00820 -0.00833 2.03977 D28 1.65055 -0.00004 0.00000 0.01082 0.01036 1.66091 D29 -0.24389 -0.00029 0.00000 0.00786 0.00770 -0.23618 D30 -2.23869 0.00016 0.00000 0.00159 0.00128 -2.23741 D31 -2.27696 0.00065 0.00000 -0.01150 -0.01094 -2.28790 D32 2.11178 0.00040 0.00000 -0.01445 -0.01360 2.09819 D33 0.11698 0.00085 0.00000 -0.02073 -0.02002 0.09696 D34 -0.02224 0.00008 0.00000 0.01041 0.01031 -0.01193 D35 2.12077 -0.00038 0.00000 -0.00985 -0.00990 2.11087 D36 -2.14510 -0.00021 0.00000 -0.00432 -0.00440 -2.14950 D37 -3.04844 0.00022 0.00000 0.05251 0.05254 -2.99590 D38 -0.90543 -0.00024 0.00000 0.03225 0.03233 -0.87310 D39 1.11188 -0.00007 0.00000 0.03778 0.03783 1.14972 D40 3.12874 0.00007 0.00000 0.03240 0.03218 -3.12226 D41 -0.40554 -0.00016 0.00000 0.01741 0.01706 -0.38848 D42 -0.11472 0.00006 0.00000 -0.00377 -0.00374 -0.11845 D43 2.63419 -0.00017 0.00000 -0.01876 -0.01886 2.61533 D44 0.72358 0.00004 0.00000 0.01000 0.00997 0.73355 D45 2.85995 -0.00014 0.00000 0.00671 0.00670 2.86665 D46 -1.39202 -0.00001 0.00000 0.01057 0.01057 -1.38145 D47 -1.41181 0.00032 0.00000 0.02834 0.02826 -1.38355 D48 0.72457 0.00014 0.00000 0.02505 0.02499 0.74956 D49 2.75577 0.00027 0.00000 0.02891 0.02887 2.78464 D50 2.84212 0.00019 0.00000 0.02475 0.02473 2.86684 D51 -1.30469 0.00001 0.00000 0.02147 0.02146 -1.28323 D52 0.72652 0.00014 0.00000 0.02532 0.02533 0.75185 D53 -1.05695 0.00015 0.00000 -0.03318 -0.03321 -1.09016 D54 3.09779 0.00010 0.00000 -0.03563 -0.03563 3.06216 D55 1.06612 0.00001 0.00000 -0.03835 -0.03839 1.02774 D56 3.09236 0.00018 0.00000 -0.02982 -0.02983 3.06253 D57 0.96392 0.00013 0.00000 -0.03227 -0.03225 0.93167 D58 -1.06775 0.00004 0.00000 -0.03499 -0.03501 -1.10276 D59 1.05997 0.00002 0.00000 -0.03384 -0.03388 1.02609 D60 -1.06847 -0.00002 0.00000 -0.03629 -0.03630 -1.10477 D61 -3.10014 -0.00012 0.00000 -0.03901 -0.03905 -3.13919 D62 -0.38605 0.00048 0.00000 0.04769 0.04773 -0.33832 D63 1.72859 0.00016 0.00000 0.04892 0.04891 1.77751 D64 -2.53206 0.00007 0.00000 0.04598 0.04601 -2.48605 D65 1.69680 0.00034 0.00000 0.05993 0.05993 1.75673 D66 -2.47175 0.00001 0.00000 0.06116 0.06112 -2.41063 D67 -0.44921 -0.00007 0.00000 0.05822 0.05822 -0.39100 D68 -2.55134 0.00080 0.00000 0.06382 0.06388 -2.48746 D69 -0.43671 0.00048 0.00000 0.06506 0.06507 -0.37164 D70 1.58583 0.00040 0.00000 0.06212 0.06217 1.64800 D71 -1.93785 0.00088 0.00000 -0.03567 -0.03565 -1.97349 D72 -0.65393 -0.00086 0.00000 -0.03857 -0.03859 -0.69252 D73 1.88335 0.00030 0.00000 -0.02259 -0.02254 1.86080 D74 2.26162 0.00063 0.00000 -0.04689 -0.04686 2.21476 D75 -2.73765 -0.00111 0.00000 -0.04980 -0.04980 -2.78745 D76 -0.20037 0.00005 0.00000 -0.03382 -0.03376 -0.23413 D77 0.17102 0.00083 0.00000 -0.04444 -0.04445 0.12657 D78 1.45493 -0.00090 0.00000 -0.04735 -0.04739 1.40754 D79 -2.29098 0.00025 0.00000 -0.03137 -0.03135 -2.32232 D80 0.94092 0.00026 0.00000 -0.02296 -0.02301 0.91790 D81 3.08372 -0.00004 0.00000 -0.02722 -0.02727 3.05645 D82 -1.17539 0.00001 0.00000 -0.02868 -0.02870 -1.20409 D83 -1.16831 0.00021 0.00000 -0.02635 -0.02634 -1.19465 D84 0.97449 -0.00008 0.00000 -0.03061 -0.03060 0.94389 D85 2.99857 -0.00004 0.00000 -0.03207 -0.03203 2.96654 D86 3.09013 0.00023 0.00000 -0.02287 -0.02290 3.06723 D87 -1.05026 -0.00007 0.00000 -0.02713 -0.02716 -1.07742 D88 0.97382 -0.00003 0.00000 -0.02859 -0.02859 0.94523 D89 -0.35265 -0.00013 0.00000 -0.01092 -0.01093 -0.36358 D90 1.75413 -0.00016 0.00000 -0.00663 -0.00665 1.74748 D91 -2.47351 -0.00001 0.00000 -0.00628 -0.00628 -2.47979 D92 -2.49136 -0.00003 0.00000 -0.00757 -0.00756 -2.49892 D93 -0.38457 -0.00006 0.00000 -0.00328 -0.00329 -0.38786 D94 1.67097 0.00009 0.00000 -0.00293 -0.00292 1.66805 D95 1.76804 -0.00006 0.00000 -0.00627 -0.00628 1.76176 D96 -2.40836 -0.00009 0.00000 -0.00198 -0.00201 -2.41037 D97 -0.35282 0.00006 0.00000 -0.00163 -0.00163 -0.35445 D98 1.99900 -0.00007 0.00000 0.00421 0.00409 2.00309 D99 -0.72699 0.00019 0.00000 0.02140 0.02146 -0.70554 D100 -0.10252 0.00000 0.00000 0.00090 0.00080 -0.10171 D101 -2.82851 0.00026 0.00000 0.01809 0.01818 -2.81033 D102 -2.19632 -0.00006 0.00000 0.00198 0.00187 -2.19445 D103 1.36087 0.00020 0.00000 0.01918 0.01924 1.38011 D104 0.24203 -0.00046 0.00000 -0.00751 -0.00739 0.23464 D105 -1.46625 0.00133 0.00000 0.01703 0.01697 -1.44928 D106 2.30989 0.00009 0.00000 -0.00393 -0.00387 2.30602 D107 3.07367 -0.00060 0.00000 -0.01932 -0.01928 3.05439 D108 1.36539 0.00119 0.00000 0.00522 0.00508 1.37047 D109 -1.14165 -0.00005 0.00000 -0.01575 -0.01576 -1.15741 Item Value Threshold Converged? Maximum Force 0.004999 0.000450 NO RMS Force 0.000718 0.000300 NO Maximum Displacement 0.229512 0.001800 NO RMS Displacement 0.042351 0.001200 NO Predicted change in Energy=-3.412342D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.149008 -1.534108 0.278581 2 6 0 1.072033 -0.777291 0.989551 3 6 0 0.603670 0.445790 0.486130 4 6 0 1.391184 1.320778 -0.431823 5 6 0 2.772272 0.713834 -0.731080 6 6 0 2.666066 -0.800096 -0.972404 7 1 0 2.991710 -1.725511 0.974900 8 1 0 0.827982 1.464092 -1.377097 9 1 0 3.220295 1.210369 -1.610198 10 1 0 3.650199 -1.207500 -1.265717 11 6 0 -1.651192 -1.428139 -0.152756 12 6 0 -2.350387 -0.343136 -1.037305 13 6 0 -2.847538 0.914387 -0.279188 14 6 0 -1.767114 1.616267 0.606949 15 6 0 -0.735540 0.580796 0.850425 16 6 0 -1.236509 -0.736143 1.107981 17 1 0 -2.347627 -2.255618 0.069440 18 1 0 -1.629533 -0.018879 -1.811624 19 1 0 -3.239263 1.639489 -1.013112 20 1 0 -1.345828 2.499088 0.096033 21 1 0 -2.228615 1.981737 1.542448 22 1 0 -3.695979 0.626388 0.368204 23 1 0 -3.202218 -0.802423 -1.566667 24 1 0 -0.809931 -1.871200 -0.714177 25 1 0 1.763508 -2.535177 -0.007902 26 1 0 1.983593 -0.990490 -1.822865 27 1 0 3.456393 0.906903 0.117630 28 1 0 1.502270 2.329981 0.012040 29 1 0 -1.803369 -0.952669 2.001488 30 1 0 0.840233 -1.136831 1.987561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496036 0.000000 3 C 2.520148 1.403112 0.000000 4 C 3.037983 2.554222 1.492789 0.000000 5 C 2.541872 2.841625 2.501256 1.537967 0.000000 6 C 1.539833 2.527989 2.816564 2.532915 1.536717 7 H 1.109794 2.141143 3.264381 3.717584 2.984782 8 H 3.670910 3.268697 2.135151 1.109630 2.181855 9 H 3.499614 3.914654 3.438881 2.178625 1.104591 10 H 2.178326 3.452282 3.883771 3.491521 2.179017 11 C 3.826069 3.023976 3.000698 4.109802 4.948691 12 C 4.836788 4.001199 3.416095 4.139392 5.239522 13 C 5.592111 4.453596 3.565968 4.260894 5.641516 14 C 5.036735 3.733130 2.646739 3.337844 4.817752 15 C 3.622214 2.265188 1.394424 2.591271 3.850143 16 C 3.575804 2.311944 2.273746 3.675144 4.642725 17 H 4.558952 3.837465 4.022610 5.198132 5.972591 18 H 4.576269 3.964874 3.237713 3.580958 4.591332 19 H 6.385425 5.332800 4.294272 4.677661 6.088919 20 H 5.339838 4.168823 2.858102 3.026265 4.563990 21 H 5.755180 4.337304 3.390689 4.175829 5.637852 22 H 6.232146 5.009025 4.305056 5.196292 6.561581 23 H 5.707532 4.980373 4.500755 5.186058 6.220272 24 H 3.139191 2.764257 2.967734 3.887589 4.417563 25 H 1.110325 2.136168 3.236581 3.897014 3.478025 26 H 2.176915 2.964132 3.049352 2.761866 2.172264 27 H 2.773751 3.046625 2.913150 2.176759 1.107070 28 H 3.926894 3.285692 2.140659 1.108082 2.185650 29 H 4.350604 3.053311 3.169516 4.614621 5.583963 30 H 2.188911 1.085829 2.194299 3.492393 3.814282 6 7 8 9 10 6 C 0.000000 7 H 2.180466 0.000000 8 H 2.944296 4.515216 0.000000 9 H 2.180807 3.918466 2.416997 0.000000 10 H 1.104775 2.392135 3.887765 2.479833 0.000000 11 C 4.439029 4.787126 4.001290 5.728635 5.421450 12 C 5.037640 5.873493 3.671996 5.811547 6.066822 13 C 5.815482 6.529825 3.875181 6.219148 6.906246 14 C 5.290203 5.826600 3.270186 5.473093 6.389665 15 C 4.098840 4.384853 2.861236 4.701028 5.187559 16 C 4.422915 4.344467 3.908806 5.571401 5.453121 17 H 5.323636 5.441451 5.100314 6.770230 6.233387 18 H 4.445982 5.659787 2.902998 5.007240 5.439339 19 H 6.389533 7.355300 4.087264 6.501273 7.458810 20 H 5.302968 6.118323 2.822548 5.041975 6.368159 21 H 6.166115 6.427875 4.258460 6.342303 7.253790 22 H 6.656403 7.115103 4.920777 7.217338 7.745914 23 H 5.898297 6.758432 4.627692 6.730669 6.870974 24 H 3.646437 4.162533 3.774440 5.151859 4.542847 25 H 2.180683 1.769163 4.329440 4.326510 2.627628 26 H 1.106934 3.063339 2.749385 2.533464 1.770617 27 H 2.174083 2.807214 3.074608 1.770092 2.534149 28 H 3.481513 4.426347 1.770348 2.614727 4.331285 29 H 5.370583 4.964267 4.917273 6.554404 6.362466 30 H 3.494059 2.449669 4.252749 4.911000 4.299386 11 12 13 14 15 11 C 0.000000 12 C 1.564778 0.000000 13 C 2.633374 1.550247 0.000000 14 C 3.139905 2.623555 1.563711 0.000000 15 C 2.424997 2.650454 2.418232 1.481765 0.000000 16 C 1.496756 2.448965 2.691450 2.463008 1.432352 17 H 1.104135 2.209633 3.228063 3.951887 3.354699 18 H 2.176770 1.106500 2.168613 2.922692 2.871470 19 H 3.559849 2.172899 1.103569 2.189146 3.295790 20 H 3.946930 3.220533 2.215220 1.103580 2.149746 21 H 3.851543 3.474908 2.200150 1.105309 2.161204 22 H 2.945104 2.173948 1.105401 2.181143 2.999803 23 H 2.190057 1.103080 2.175049 3.554462 3.720233 24 H 1.104181 2.193716 3.478585 3.850195 2.909604 25 H 3.592589 4.773766 5.764966 5.484325 4.085493 26 H 4.023986 4.451915 5.417686 5.173682 4.124209 27 H 5.622540 6.051046 6.316412 5.294114 4.267978 28 H 4.908661 4.805169 4.583618 3.398849 2.961475 29 H 2.211333 3.147224 3.126927 2.923266 2.194702 30 H 3.297425 4.467641 4.790126 4.035331 2.593526 16 17 18 19 20 16 C 0.000000 17 H 2.149873 0.000000 18 H 3.032000 3.009495 0.000000 19 H 3.762139 4.139902 2.445207 0.000000 20 H 3.391565 4.859171 3.171719 2.356737 0.000000 21 H 2.925732 4.487660 3.951096 2.769374 1.771745 22 H 2.907363 3.195821 3.072168 1.772850 3.017332 23 H 3.319962 2.349245 1.774058 2.504142 4.136512 24 H 2.188739 1.768146 2.303742 4.279714 4.476946 25 H 3.671759 4.121355 4.593244 6.592875 5.917989 26 H 4.361605 4.892937 3.741501 5.903449 5.190797 27 H 5.069883 6.609880 5.517765 6.829865 5.059332 28 H 4.254775 5.987715 4.318690 4.899985 2.854351 29 H 1.080078 2.393053 3.929631 4.227160 3.969222 30 H 2.290648 3.885012 4.667265 5.775316 4.645067 21 22 23 24 25 21 H 0.000000 22 H 2.317106 0.000000 23 H 4.285563 2.455408 0.000000 24 H 4.685097 3.967211 2.755370 0.000000 25 H 6.224398 6.320044 5.485492 2.749960 0.000000 26 H 6.156472 6.298620 5.195541 3.131871 2.393446 27 H 5.958580 7.162255 7.077835 5.158612 3.837907 28 H 4.047582 5.481868 5.868261 4.850112 4.872207 29 H 3.000381 2.956859 3.835503 3.034048 4.389145 30 H 4.397888 5.129179 5.393123 3.249881 2.605701 26 27 28 29 30 26 H 0.000000 27 H 3.087841 0.000000 28 H 3.824144 2.419689 0.000000 29 H 5.382210 5.888295 5.065663 0.000000 30 H 3.980959 3.810221 4.044721 2.650045 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.294942 -1.285474 -0.280616 2 6 0 -1.082224 -0.756475 -0.978899 3 6 0 -0.500797 0.458050 -0.584443 4 6 0 -1.235914 1.529028 0.151104 5 6 0 -2.700684 1.130359 0.397790 6 6 0 -2.804473 -0.342215 0.824701 7 1 0 -3.102316 -1.464983 -1.020594 8 1 0 -0.729198 1.725582 1.118515 9 1 0 -3.144951 1.784091 1.169401 10 1 0 -3.850874 -0.591336 1.076717 11 6 0 1.446780 -1.568410 0.466553 12 6 0 2.211467 -0.467978 1.274536 13 6 0 2.917260 0.615657 0.419635 14 6 0 2.001381 1.319345 -0.634490 15 6 0 0.867609 0.388451 -0.843360 16 6 0 1.215464 -0.999922 -0.898582 17 1 0 2.047313 -2.492941 0.405595 18 1 0 1.483111 0.034430 1.938935 19 1 0 3.343199 1.378140 1.094216 20 1 0 1.659106 2.303296 -0.270380 21 1 0 2.572024 1.505830 -1.562551 22 1 0 3.767214 0.150348 -0.112321 23 1 0 2.957743 -0.951776 1.927067 24 1 0 0.517766 -1.834972 1.000494 25 1 0 -2.060874 -2.279666 0.154833 26 1 0 -2.215059 -0.500359 1.748218 27 1 0 -3.291517 1.291555 -0.524456 28 1 0 -1.186052 2.479135 -0.416924 29 1 0 1.813735 -1.393547 -1.707099 30 1 0 -0.825929 -1.265318 -1.903246 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7265749 0.6702498 0.5989952 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.7728183916 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= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\product opt TS pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999951 -0.009775 -0.000142 0.001606 Ang= -1.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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) = 0.904545447590E-01 A.U. after 15 cycles NFock= 14 Conv=0.96D-08 -V/T= 1.0021 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 0.000503683 0.000546843 -0.000581604 2 6 -0.000406203 -0.000176674 0.000401238 3 6 -0.000580625 0.000053199 0.000080118 4 6 0.000310820 -0.000069322 -0.000355894 5 6 0.000144776 -0.000257929 -0.000031235 6 6 0.000093240 0.000036657 0.000150237 7 1 0.000079996 0.000037883 -0.000006929 8 1 -0.000072864 0.000137952 -0.000024020 9 1 0.000035578 -0.000079140 -0.000021974 10 1 -0.000033443 -0.000018180 -0.000085041 11 6 0.000082894 -0.000155069 -0.000127643 12 6 0.000114171 0.000062579 -0.000109727 13 6 0.000059969 0.000168243 -0.000128900 14 6 -0.000236246 -0.000228476 0.000408024 15 6 0.000910467 0.000697120 -0.000290666 16 6 -0.000272674 -0.000803047 0.000509672 17 1 0.000076570 -0.000064730 -0.000077696 18 1 -0.000029855 -0.000083383 -0.000029889 19 1 -0.000126750 0.000036631 0.000095609 20 1 0.000115589 -0.000139571 -0.000177007 21 1 0.000022557 0.000293687 -0.000051384 22 1 0.000036148 -0.000109369 0.000035157 23 1 -0.000077494 0.000034582 0.000097208 24 1 -0.000071140 0.000125012 0.000007432 25 1 0.000054796 0.000096689 0.000105036 26 1 -0.000055370 0.000040865 0.000055690 27 1 -0.000056108 -0.000028127 0.000002655 28 1 0.000081754 -0.000106754 0.000098811 29 1 -0.000132264 -0.000090003 0.000025047 30 1 -0.000571973 0.000041831 0.000027675 ------------------------------------------------------------------- Cartesian Forces: Max 0.000910467 RMS 0.000246004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000853105 RMS 0.000128707 Search for a saddle point. Step number 19 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02581 0.00067 0.00086 0.00171 0.00322 Eigenvalues --- 0.00746 0.00880 0.00948 0.01274 0.01494 Eigenvalues --- 0.01743 0.02243 0.02440 0.02625 0.02955 Eigenvalues --- 0.02990 0.03053 0.03061 0.03099 0.03113 Eigenvalues --- 0.03298 0.03400 0.03426 0.03577 0.03770 Eigenvalues --- 0.03825 0.04379 0.04410 0.04717 0.05058 Eigenvalues --- 0.05370 0.05526 0.05717 0.06459 0.06478 Eigenvalues --- 0.06530 0.06651 0.06706 0.07036 0.07072 Eigenvalues --- 0.07178 0.07305 0.07605 0.08428 0.09136 Eigenvalues --- 0.09187 0.09571 0.09584 0.10926 0.13404 Eigenvalues --- 0.13772 0.16091 0.16141 0.21938 0.23750 Eigenvalues --- 0.24213 0.24462 0.24805 0.25047 0.25271 Eigenvalues --- 0.25399 0.25405 0.25431 0.25431 0.25457 Eigenvalues --- 0.25466 0.25981 0.26048 0.26547 0.27288 Eigenvalues --- 0.27411 0.27527 0.31049 0.31353 0.32562 Eigenvalues --- 0.33829 0.34023 0.34590 0.34767 0.38386 Eigenvalues --- 0.39120 0.45429 0.45478 0.57810 Eigenvectors required to have negative eigenvalues: R6 D24 D23 D37 D39 1 0.59596 0.28741 0.21054 -0.19679 -0.18051 D20 D38 A8 D3 D33 1 0.17791 -0.17188 0.16319 -0.14713 0.13294 RFO step: Lambda0=2.908714025D-07 Lambda=-1.99073517D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03638481 RMS(Int)= 0.00065024 Iteration 2 RMS(Cart)= 0.00085767 RMS(Int)= 0.00012815 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00012815 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82710 0.00048 0.00000 0.00345 0.00336 2.83046 R2 2.90986 -0.00029 0.00000 -0.00295 -0.00303 2.90683 R3 2.09721 0.00005 0.00000 0.00104 0.00104 2.09824 R4 2.09821 -0.00013 0.00000 -0.00163 -0.00163 2.09658 R5 2.65150 0.00002 0.00000 0.00094 0.00092 2.65242 R6 4.36894 -0.00020 0.00000 -0.02127 -0.02130 4.34764 R7 2.05192 0.00013 0.00000 0.00034 0.00034 2.05226 R8 2.82096 0.00047 0.00000 0.00267 0.00272 2.82368 R9 2.63508 -0.00024 0.00000 -0.00029 -0.00025 2.63483 R10 2.90634 0.00009 0.00000 0.00042 0.00047 2.90681 R11 2.09690 0.00008 0.00000 -0.00003 -0.00003 2.09687 R12 2.09397 -0.00005 0.00000 0.00015 0.00015 2.09412 R13 2.90397 -0.00043 0.00000 -0.00295 -0.00289 2.90108 R14 2.08737 0.00000 0.00000 -0.00041 -0.00041 2.08696 R15 2.09206 -0.00004 0.00000 0.00006 0.00006 2.09212 R16 2.08772 0.00000 0.00000 -0.00066 -0.00066 2.08706 R17 2.09180 -0.00002 0.00000 0.00043 0.00043 2.09223 R18 2.95700 0.00009 0.00000 0.00205 0.00199 2.95899 R19 2.82846 0.00014 0.00000 -0.00072 -0.00085 2.82761 R20 2.08651 -0.00002 0.00000 -0.00111 -0.00111 2.08540 R21 2.08660 -0.00011 0.00000 -0.00004 -0.00004 2.08656 R22 2.92954 0.00010 0.00000 0.00082 0.00091 2.93045 R23 2.09098 -0.00002 0.00000 -0.00133 -0.00133 2.08966 R24 2.08452 0.00000 0.00000 0.00093 0.00093 2.08545 R25 2.95499 0.00004 0.00000 -0.00193 -0.00184 2.95315 R26 2.08544 0.00001 0.00000 0.00040 0.00040 2.08584 R27 2.08891 0.00002 0.00000 0.00071 0.00071 2.08962 R28 2.80013 0.00001 0.00000 -0.00105 -0.00104 2.79909 R29 2.08546 0.00001 0.00000 0.00180 0.00180 2.08726 R30 2.08873 0.00004 0.00000 -0.00033 -0.00033 2.08840 R31 2.70675 0.00085 0.00000 0.00478 0.00481 2.71156 R32 2.04105 0.00011 0.00000 0.00046 0.00046 2.04151 A1 1.96782 0.00039 0.00000 -0.00014 -0.00081 1.96701 A2 1.91315 -0.00002 0.00000 -0.00301 -0.00278 1.91037 A3 1.90581 -0.00021 0.00000 0.00166 0.00183 1.90764 A4 1.91450 -0.00015 0.00000 -0.00081 -0.00064 1.91385 A5 1.91425 -0.00009 0.00000 0.00189 0.00212 1.91638 A6 1.84422 0.00006 0.00000 0.00045 0.00035 1.84457 A7 2.10687 -0.00029 0.00000 -0.00652 -0.00673 2.10013 A8 2.42215 0.00007 0.00000 0.00784 0.00793 2.43008 A9 2.00752 0.00034 0.00000 0.00798 0.00805 2.01557 A10 1.23402 0.00026 0.00000 0.00653 0.00657 1.24059 A11 2.14975 -0.00006 0.00000 -0.00271 -0.00259 2.14716 A12 1.31362 -0.00034 0.00000 -0.00985 -0.00987 1.30375 A13 2.15972 -0.00023 0.00000 0.00233 0.00205 2.16177 A14 1.88730 -0.00012 0.00000 -0.00663 -0.00665 1.88065 A15 2.22756 0.00036 0.00000 0.00416 0.00445 2.23201 A16 1.94128 0.00019 0.00000 0.00575 0.00542 1.94671 A17 1.90899 -0.00003 0.00000 -0.00084 -0.00075 1.90824 A18 1.91815 -0.00011 0.00000 -0.00362 -0.00352 1.91462 A19 1.91877 0.00000 0.00000 0.00161 0.00170 1.92048 A20 1.92553 -0.00010 0.00000 -0.00373 -0.00365 1.92189 A21 1.84886 0.00003 0.00000 0.00056 0.00052 1.84938 A22 1.93615 0.00004 0.00000 -0.00126 -0.00139 1.93476 A23 1.91951 0.00005 0.00000 0.00193 0.00206 1.92157 A24 1.91445 -0.00003 0.00000 -0.00165 -0.00170 1.91275 A25 1.92400 -0.00006 0.00000 0.00164 0.00167 1.92567 A26 1.91231 -0.00001 0.00000 -0.00087 -0.00083 1.91148 A27 1.85574 0.00002 0.00000 0.00024 0.00022 1.85596 A28 1.94469 -0.00012 0.00000 -0.00825 -0.00864 1.93605 A29 1.91668 0.00008 0.00000 0.00441 0.00462 1.92130 A30 1.91258 0.00000 0.00000 -0.00062 -0.00061 1.91197 A31 1.92136 0.00000 0.00000 0.00371 0.00381 1.92517 A32 1.90998 0.00007 0.00000 0.00080 0.00092 1.91090 A33 1.85647 -0.00002 0.00000 0.00036 0.00029 1.85677 A34 1.85393 -0.00005 0.00000 -0.00230 -0.00304 1.85089 A35 1.93004 0.00004 0.00000 0.00117 0.00142 1.93146 A36 1.90842 -0.00004 0.00000 -0.00189 -0.00168 1.90673 A37 1.93022 -0.00002 0.00000 0.00642 0.00667 1.93689 A38 1.98526 0.00010 0.00000 -0.00328 -0.00311 1.98215 A39 1.85685 -0.00002 0.00000 -0.00007 -0.00019 1.85665 A40 2.01453 0.00010 0.00000 0.00578 0.00535 2.01988 A41 1.88355 -0.00001 0.00000 0.00099 0.00101 1.88456 A42 1.90459 -0.00005 0.00000 -0.00388 -0.00366 1.90093 A43 1.88960 -0.00003 0.00000 0.00237 0.00251 1.89211 A44 1.90158 -0.00003 0.00000 -0.00595 -0.00584 1.89574 A45 1.86427 0.00003 0.00000 0.00050 0.00045 1.86471 A46 2.00386 0.00002 0.00000 0.00490 0.00474 2.00859 A47 1.89821 0.00004 0.00000 -0.00032 -0.00028 1.89792 A48 1.89780 -0.00004 0.00000 -0.00225 -0.00219 1.89562 A49 1.90414 -0.00003 0.00000 -0.00122 -0.00109 1.90305 A50 1.89165 0.00002 0.00000 -0.00015 -0.00018 1.89147 A51 1.86318 -0.00001 0.00000 -0.00140 -0.00143 1.86175 A52 1.83430 0.00007 0.00000 0.00476 0.00439 1.83869 A53 1.93957 -0.00004 0.00000 -0.00387 -0.00374 1.93583 A54 1.91724 0.00000 0.00000 0.00285 0.00289 1.92013 A55 1.94908 -0.00011 0.00000 -0.00720 -0.00708 1.94200 A56 1.96348 0.00008 0.00000 0.00514 0.00520 1.96868 A57 1.86160 0.00000 0.00000 -0.00160 -0.00164 1.85996 A58 2.33691 0.00014 0.00000 0.00302 0.00318 2.34010 A59 1.86906 0.00001 0.00000 -0.00256 -0.00254 1.86652 A60 2.01369 -0.00014 0.00000 0.00102 0.00082 2.01451 A61 1.79802 0.00009 0.00000 -0.00021 -0.00017 1.79785 A62 1.22166 -0.00017 0.00000 0.00231 0.00229 1.22395 A63 2.16865 0.00004 0.00000 -0.00155 -0.00155 2.16710 A64 1.95037 -0.00007 0.00000 -0.00385 -0.00410 1.94626 A65 2.04735 -0.00005 0.00000 0.00001 0.00007 2.04742 A66 2.11371 0.00014 0.00000 0.00345 0.00357 2.11728 D1 0.03302 -0.00011 0.00000 -0.05676 -0.05667 -0.02366 D2 1.69881 0.00003 0.00000 -0.04815 -0.04821 1.65060 D3 -2.90654 -0.00008 0.00000 -0.04999 -0.04991 -2.95645 D4 2.17108 -0.00005 0.00000 -0.06007 -0.06006 2.11103 D5 -2.44631 0.00009 0.00000 -0.05146 -0.05159 -2.49790 D6 -0.76847 -0.00002 0.00000 -0.05330 -0.05329 -0.82176 D7 -2.09946 -0.00012 0.00000 -0.06027 -0.06015 -2.15961 D8 -0.43367 0.00003 0.00000 -0.05166 -0.05169 -0.48536 D9 1.24417 -0.00008 0.00000 -0.05350 -0.05339 1.19078 D10 0.68565 0.00013 0.00000 0.05542 0.05544 0.74109 D11 2.81922 0.00011 0.00000 0.05762 0.05762 2.87683 D12 -1.43073 0.00013 0.00000 0.06023 0.06029 -1.37044 D13 -1.45165 0.00000 0.00000 0.05996 0.06002 -1.39163 D14 0.68191 -0.00002 0.00000 0.06216 0.06221 0.74411 D15 2.71514 0.00000 0.00000 0.06478 0.06488 2.78002 D16 2.81337 0.00007 0.00000 0.05880 0.05876 2.87213 D17 -1.33625 0.00004 0.00000 0.06100 0.06094 -1.27531 D18 0.69699 0.00006 0.00000 0.06361 0.06361 0.76060 D19 -0.39733 0.00014 0.00000 0.01322 0.01327 -0.38406 D20 2.61308 0.00025 0.00000 0.01240 0.01242 2.62549 D21 -2.77045 -0.00004 0.00000 0.00156 0.00157 -2.76888 D22 0.23996 0.00007 0.00000 0.00074 0.00072 0.24067 D23 2.52529 0.00015 0.00000 0.00709 0.00718 2.53247 D24 -0.74749 0.00025 0.00000 0.00626 0.00633 -0.74117 D25 -0.34509 0.00002 0.00000 -0.00272 -0.00280 -0.34789 D26 -2.24218 0.00015 0.00000 0.00106 0.00126 -2.24092 D27 2.03977 0.00008 0.00000 -0.00461 -0.00453 2.03524 D28 1.66091 -0.00012 0.00000 -0.00437 -0.00464 1.65628 D29 -0.23618 0.00001 0.00000 -0.00060 -0.00057 -0.23676 D30 -2.23741 -0.00006 0.00000 -0.00626 -0.00636 -2.24378 D31 -2.28790 -0.00012 0.00000 -0.00513 -0.00527 -2.29318 D32 2.09819 0.00000 0.00000 -0.00135 -0.00121 2.09698 D33 0.09696 -0.00007 0.00000 -0.00701 -0.00700 0.08996 D34 -0.01193 0.00004 0.00000 0.03211 0.03205 0.02012 D35 2.11087 0.00015 0.00000 0.03731 0.03724 2.14811 D36 -2.14950 0.00011 0.00000 0.03546 0.03545 -2.11405 D37 -2.99590 -0.00004 0.00000 0.03395 0.03397 -2.96193 D38 -0.87310 0.00007 0.00000 0.03916 0.03916 -0.83394 D39 1.14972 0.00003 0.00000 0.03731 0.03737 1.18709 D40 -3.12226 0.00002 0.00000 -0.00357 -0.00340 -3.12567 D41 -0.38848 0.00000 0.00000 0.00086 0.00091 -0.38756 D42 -0.11845 0.00008 0.00000 -0.00467 -0.00459 -0.12304 D43 2.61533 0.00005 0.00000 -0.00023 -0.00027 2.61506 D44 0.73355 0.00005 0.00000 -0.02912 -0.02914 0.70441 D45 2.86665 0.00003 0.00000 -0.02657 -0.02655 2.84010 D46 -1.38145 0.00007 0.00000 -0.02612 -0.02608 -1.40753 D47 -1.38355 -0.00004 0.00000 -0.03295 -0.03296 -1.41651 D48 0.74956 -0.00006 0.00000 -0.03040 -0.03037 0.71919 D49 2.78464 -0.00002 0.00000 -0.02995 -0.02990 2.75474 D50 2.86684 -0.00003 0.00000 -0.03239 -0.03245 2.83439 D51 -1.28323 -0.00005 0.00000 -0.02985 -0.02987 -1.31310 D52 0.75185 -0.00001 0.00000 -0.02939 -0.02940 0.72245 D53 -1.09016 0.00004 0.00000 -0.01165 -0.01145 -1.10162 D54 3.06216 0.00002 0.00000 -0.01422 -0.01408 3.04808 D55 1.02774 0.00000 0.00000 -0.01727 -0.01719 1.01054 D56 3.06253 -0.00001 0.00000 -0.01436 -0.01426 3.04827 D57 0.93167 -0.00003 0.00000 -0.01694 -0.01689 0.91477 D58 -1.10276 -0.00004 0.00000 -0.01999 -0.02000 -1.12276 D59 1.02609 0.00001 0.00000 -0.01510 -0.01502 1.01107 D60 -1.10477 -0.00001 0.00000 -0.01768 -0.01765 -1.12242 D61 -3.13919 -0.00002 0.00000 -0.02072 -0.02076 3.12323 D62 -0.33832 0.00010 0.00000 0.05945 0.05941 -0.27891 D63 1.77751 0.00012 0.00000 0.06711 0.06703 1.84453 D64 -2.48605 0.00012 0.00000 0.06621 0.06618 -2.41987 D65 1.75673 0.00006 0.00000 0.06644 0.06638 1.82311 D66 -2.41063 0.00008 0.00000 0.07410 0.07400 -2.33664 D67 -0.39100 0.00008 0.00000 0.07319 0.07315 -0.31785 D68 -2.48746 0.00004 0.00000 0.06590 0.06596 -2.42150 D69 -0.37164 0.00005 0.00000 0.07356 0.07358 -0.29806 D70 1.64800 0.00005 0.00000 0.07266 0.07273 1.72073 D71 -1.97349 0.00008 0.00000 -0.05386 -0.05375 -2.02725 D72 -0.69252 -0.00008 0.00000 -0.05190 -0.05184 -0.74436 D73 1.86080 -0.00002 0.00000 -0.05132 -0.05133 1.80948 D74 2.21476 0.00008 0.00000 -0.05743 -0.05731 2.15744 D75 -2.78745 -0.00009 0.00000 -0.05548 -0.05540 -2.84285 D76 -0.23413 -0.00002 0.00000 -0.05489 -0.05489 -0.28902 D77 0.12657 0.00005 0.00000 -0.05972 -0.05973 0.06684 D78 1.40754 -0.00011 0.00000 -0.05776 -0.05782 1.34972 D79 -2.32232 -0.00004 0.00000 -0.05718 -0.05730 -2.37963 D80 0.91790 0.00005 0.00000 -0.02427 -0.02445 0.89345 D81 3.05645 0.00005 0.00000 -0.02269 -0.02279 3.03366 D82 -1.20409 0.00004 0.00000 -0.02574 -0.02581 -1.22990 D83 -1.19465 0.00002 0.00000 -0.03123 -0.03131 -1.22596 D84 0.94389 0.00002 0.00000 -0.02964 -0.02964 0.91426 D85 2.96654 0.00001 0.00000 -0.03270 -0.03267 2.93387 D86 3.06723 0.00003 0.00000 -0.02994 -0.03007 3.03715 D87 -1.07742 0.00003 0.00000 -0.02835 -0.02841 -1.10582 D88 0.94523 0.00001 0.00000 -0.03141 -0.03143 0.91380 D89 -0.36358 0.00005 0.00000 -0.02284 -0.02283 -0.38641 D90 1.74748 -0.00007 0.00000 -0.03071 -0.03071 1.71677 D91 -2.47979 -0.00010 0.00000 -0.03326 -0.03321 -2.51300 D92 -2.49892 0.00001 0.00000 -0.02493 -0.02496 -2.52387 D93 -0.38786 -0.00011 0.00000 -0.03280 -0.03283 -0.42069 D94 1.66805 -0.00013 0.00000 -0.03535 -0.03533 1.63272 D95 1.76176 0.00003 0.00000 -0.02253 -0.02258 1.73918 D96 -2.41037 -0.00009 0.00000 -0.03040 -0.03046 -2.44082 D97 -0.35445 -0.00012 0.00000 -0.03295 -0.03296 -0.38741 D98 2.00309 0.00005 0.00000 0.03943 0.03944 2.04253 D99 -0.70554 0.00004 0.00000 0.03527 0.03535 -0.67018 D100 -0.10171 0.00011 0.00000 0.04510 0.04512 -0.05660 D101 -2.81033 0.00011 0.00000 0.04094 0.04103 -2.76931 D102 -2.19445 0.00014 0.00000 0.04867 0.04862 -2.14583 D103 1.38011 0.00013 0.00000 0.04451 0.04453 1.42464 D104 0.23464 0.00004 0.00000 0.00106 0.00104 0.23567 D105 -1.44928 -0.00002 0.00000 -0.00077 -0.00091 -1.45019 D106 2.30602 -0.00001 0.00000 0.00008 0.00005 2.30607 D107 3.05439 0.00009 0.00000 0.00529 0.00525 3.05964 D108 1.37047 0.00003 0.00000 0.00346 0.00331 1.37378 D109 -1.15741 0.00003 0.00000 0.00431 0.00427 -1.15314 Item Value Threshold Converged? Maximum Force 0.000853 0.000450 NO RMS Force 0.000129 0.000300 YES Maximum Displacement 0.162347 0.001800 NO RMS Displacement 0.036385 0.001200 NO Predicted change in Energy=-1.170233D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.161734 -1.523732 0.304664 2 6 0 1.064151 -0.777754 0.999129 3 6 0 0.610347 0.449812 0.491943 4 6 0 1.415602 1.326118 -0.411588 5 6 0 2.783181 0.700041 -0.733869 6 6 0 2.650767 -0.811404 -0.967966 7 1 0 3.012608 -1.665277 1.003834 8 1 0 0.849614 1.506260 -1.348847 9 1 0 3.224669 1.188458 -1.620534 10 1 0 3.617817 -1.235205 -1.291945 11 6 0 -1.629618 -1.421245 -0.188911 12 6 0 -2.387299 -0.346174 -1.038597 13 6 0 -2.863662 0.910348 -0.264651 14 6 0 -1.764198 1.617239 0.591874 15 6 0 -0.733662 0.582280 0.838550 16 6 0 -1.234666 -0.739838 1.083344 17 1 0 -2.281729 -2.288244 0.013282 18 1 0 -1.715443 -0.020133 -1.854132 19 1 0 -3.279168 1.634963 -0.986189 20 1 0 -1.341016 2.483601 0.053054 21 1 0 -2.206760 2.011700 1.524535 22 1 0 -3.693485 0.618549 0.405420 23 1 0 -3.262900 -0.819168 -1.515538 24 1 0 -0.771992 -1.805232 -0.768738 25 1 0 1.808316 -2.544533 0.051743 26 1 0 1.936556 -0.996099 -1.793556 27 1 0 3.482750 0.884696 0.104096 28 1 0 1.552785 2.320681 0.057499 29 1 0 -1.813208 -0.966286 1.967144 30 1 0 0.807680 -1.139736 1.990398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497816 0.000000 3 C 2.517290 1.403601 0.000000 4 C 3.031727 2.557326 1.494227 0.000000 5 C 2.531780 2.853458 2.507276 1.538216 0.000000 6 C 1.538231 2.527439 2.808080 2.530650 1.535187 7 H 1.110342 2.141075 3.241372 3.674546 2.943972 8 H 3.692778 3.282642 2.135845 1.109616 2.183316 9 H 3.491732 3.923833 3.441341 2.180189 1.104372 10 H 2.180043 3.461141 3.881548 3.490724 2.180193 11 C 3.824718 3.013621 2.996976 4.107427 4.926421 12 C 4.887197 4.031265 3.458617 4.201399 5.284059 13 C 5.612794 4.458087 3.585145 4.301925 5.670205 14 C 5.035983 3.728459 2.647893 3.347061 4.824676 15 C 3.619895 2.260002 1.394291 2.595280 3.854161 16 C 3.571605 2.300671 2.273565 3.677896 4.638815 17 H 4.518157 3.801103 4.011256 5.187907 5.928017 18 H 4.685478 4.054778 3.336797 3.700914 4.691615 19 H 6.422388 5.350431 4.326406 4.739875 6.139203 20 H 5.328347 4.161288 2.852497 3.025657 4.561725 21 H 5.750748 4.330815 3.382578 4.164145 5.632082 22 H 6.235632 4.993721 4.308008 5.222157 6.576611 23 H 5.765084 5.004861 4.543384 5.263966 6.282841 24 H 3.136587 2.748178 2.930085 3.836466 4.349351 25 H 1.109463 2.138418 3.254998 3.918015 3.477759 26 H 2.175230 2.933915 3.012141 2.752076 2.171773 27 H 2.754240 3.068297 2.930912 2.175749 1.107104 28 H 3.900182 3.275016 2.139411 1.108160 2.183258 29 H 4.344507 3.041675 3.170989 4.619382 5.585598 30 H 2.196045 1.086012 2.193393 3.495646 3.835233 6 7 8 9 10 6 C 0.000000 7 H 2.178996 0.000000 8 H 2.959863 4.502476 0.000000 9 H 2.180517 3.882793 2.411576 0.000000 10 H 1.104425 2.412849 3.896385 2.477232 0.000000 11 C 4.393237 4.799214 4.007783 5.694225 5.365340 12 C 5.059994 5.922039 3.742375 5.847044 6.075852 13 C 5.819623 6.540141 3.913950 6.243679 6.904223 14 C 5.274782 5.810550 3.257411 5.474248 6.375837 15 C 4.081693 4.371884 2.853981 4.699248 5.174711 16 C 4.394267 4.347654 3.912126 5.560121 5.425309 17 H 5.241510 5.422111 5.104798 6.713958 6.133283 18 H 4.524952 5.764454 3.027326 5.091165 5.498738 19 H 6.414762 7.378226 4.146676 6.549935 7.476614 20 H 5.275782 6.088613 2.778377 5.032273 6.342599 21 H 6.146385 6.405708 4.225306 6.330056 7.238829 22 H 6.646841 7.109546 4.950275 7.231192 7.731274 23 H 5.938969 6.815066 4.727385 6.791917 6.896909 24 H 3.569687 4.181482 3.732574 5.065671 4.457477 25 H 2.180199 1.769149 4.392003 4.328717 2.606556 26 H 1.107162 3.071005 2.764238 2.541940 1.770712 27 H 2.172157 2.744617 3.070959 1.770092 2.541880 28 H 3.473774 4.349080 1.770746 2.625438 4.327781 29 H 5.344711 4.970417 4.919339 6.549393 6.339559 30 H 3.500956 2.472086 4.260705 4.929620 4.322009 11 12 13 14 15 11 C 0.000000 12 C 1.565831 0.000000 13 C 2.639115 1.550729 0.000000 14 C 3.140083 2.627105 1.562738 0.000000 15 C 2.423330 2.668375 2.421070 1.481213 0.000000 16 C 1.496307 2.446665 2.682132 2.465311 1.434896 17 H 1.103548 2.211161 3.262956 3.981884 3.364147 18 H 2.177945 1.105798 2.170402 2.943859 2.928708 19 H 3.563296 2.173265 1.103780 2.187631 3.304151 20 H 3.922966 3.208432 2.212355 1.104533 2.144972 21 H 3.879961 3.487378 2.201291 1.105132 2.164216 22 H 2.962016 2.173016 1.105779 2.180434 2.991566 23 H 2.188617 1.103573 2.171482 3.552939 3.728650 24 H 1.104160 2.193374 3.464615 3.814321 2.878378 25 H 3.624787 4.860536 5.819251 5.511347 4.105811 26 H 3.933603 4.437126 5.386482 5.120097 4.068087 27 H 5.616006 6.105593 6.357167 5.320245 4.290572 28 H 4.918376 4.882397 4.647346 3.432603 2.976562 29 H 2.211168 3.122275 3.099374 2.927178 2.199364 30 H 3.281624 4.473527 4.771461 4.021360 2.582214 16 17 18 19 20 16 C 0.000000 17 H 2.153818 0.000000 18 H 3.062333 2.992030 0.000000 19 H 3.755348 4.169578 2.436781 0.000000 20 H 3.385760 4.863849 3.169580 2.357254 0.000000 21 H 2.951369 4.558401 3.973049 2.756034 1.771287 22 H 2.889738 3.255191 3.070201 1.772380 3.022696 23 H 3.297607 2.336273 1.774183 2.510625 4.130667 24 H 2.186169 1.767530 2.292326 4.262412 4.403773 25 H 3.685222 4.098247 4.735170 6.665432 5.932995 26 H 4.289390 4.767414 3.780645 5.897297 5.124526 27 H 5.084491 6.580655 5.628018 6.890222 5.082108 28 H 4.264859 5.995635 4.451411 4.990718 2.898387 29 H 1.080320 2.405131 3.937881 4.199728 3.973466 30 H 2.270207 3.843501 4.732871 5.767265 4.636676 21 22 23 24 25 21 H 0.000000 22 H 2.324572 0.000000 23 H 4.286174 2.437728 0.000000 24 H 4.678315 3.973473 2.781125 0.000000 25 H 6.248937 6.356099 5.581262 2.806732 0.000000 26 H 6.101119 6.256193 5.209889 3.006855 2.412306 27 H 5.971458 7.187487 7.143540 5.108853 3.816554 28 H 4.047449 5.526450 5.960195 4.807329 4.871924 29 H 3.036312 2.913096 3.775225 3.045162 4.390337 30 H 4.385821 5.085686 5.381818 3.248242 2.594824 26 27 28 29 30 26 H 0.000000 27 H 3.086938 0.000000 28 H 3.817685 2.406032 0.000000 29 H 5.310789 5.911366 5.077480 0.000000 30 H 3.951366 3.848696 4.033084 2.626724 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.305993 -1.272545 -0.311194 2 6 0 -1.079683 -0.745934 -0.991119 3 6 0 -0.509663 0.469937 -0.582673 4 6 0 -1.256367 1.533159 0.155368 5 6 0 -2.710177 1.113677 0.432103 6 6 0 -2.784784 -0.365721 0.835358 7 1 0 -3.119689 -1.392641 -1.057073 8 1 0 -0.735586 1.752285 1.110365 9 1 0 -3.144495 1.749566 1.223715 10 1 0 -3.816798 -0.632617 1.124266 11 6 0 1.427011 -1.560622 0.469937 12 6 0 2.255934 -0.491436 1.258323 13 6 0 2.936838 0.602672 0.395735 14 6 0 1.994252 1.330535 -0.616144 15 6 0 0.860327 0.402521 -0.832932 16 6 0 1.206124 -0.988701 -0.894999 17 1 0 1.976816 -2.515807 0.413784 18 1 0 1.577874 0.003199 1.978295 19 1 0 3.391466 1.351675 1.067031 20 1 0 1.648658 2.296960 -0.208001 21 1 0 2.543760 1.560038 -1.547104 22 1 0 3.765927 0.139994 -0.171089 23 1 0 3.031517 -1.006011 1.851244 24 1 0 0.491360 -1.771630 1.016930 25 1 0 -2.101359 -2.291833 0.076217 26 1 0 -2.155786 -0.536760 1.730297 27 1 0 -3.323866 1.281528 -0.473928 28 1 0 -1.235937 2.476210 -0.426230 29 1 0 1.808873 -1.381994 -1.700671 30 1 0 -0.805661 -1.247405 -1.914623 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7320247 0.6673638 0.5970269 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.6172880391 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= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\product opt TS pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 -0.006074 -0.002370 -0.000221 Ang= -0.75 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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) = 0.903957350233E-01 A.U. after 15 cycles NFock= 14 Conv=0.66D-08 -V/T= 1.0021 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 -0.000592966 -0.000571482 0.000798571 2 6 0.000677678 -0.000373680 0.000007113 3 6 -0.000951957 0.000649199 -0.000142419 4 6 -0.000536033 0.000178118 0.000428009 5 6 -0.000038361 0.000301888 0.000193127 6 6 -0.000247256 -0.000222659 -0.000149519 7 1 -0.000075571 -0.000028333 0.000003032 8 1 0.000082174 0.000001916 0.000025480 9 1 -0.000106358 0.000055696 -0.000055500 10 1 0.000041044 -0.000056890 0.000102524 11 6 -0.000417859 0.000280506 0.000010999 12 6 -0.000232937 -0.000036414 0.000013101 13 6 -0.000005912 -0.000011871 -0.000023351 14 6 -0.000002152 0.000115940 -0.000220181 15 6 0.000333614 -0.000187063 -0.000534326 16 6 0.000911342 0.000076474 -0.000257291 17 1 -0.000022080 0.000015984 0.000048568 18 1 0.000115242 0.000055872 0.000108363 19 1 -0.000101226 -0.000049603 0.000042679 20 1 0.000003568 -0.000014067 -0.000004113 21 1 0.000007895 -0.000071105 -0.000049460 22 1 0.000128462 -0.000055228 0.000082418 23 1 0.000081017 0.000051747 -0.000153340 24 1 0.000003416 -0.000014439 -0.000061179 25 1 -0.000012183 -0.000132766 -0.000019269 26 1 0.000064372 -0.000034232 -0.000124508 27 1 0.000143528 0.000102350 -0.000052793 28 1 -0.000067027 0.000095738 0.000020785 29 1 0.000139760 0.000150610 -0.000069818 30 1 0.000676768 -0.000272207 0.000032299 ------------------------------------------------------------------- Cartesian Forces: Max 0.000951957 RMS 0.000270080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000920651 RMS 0.000176754 Search for a saddle point. Step number 20 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02700 0.00069 0.00093 0.00154 0.00324 Eigenvalues --- 0.00752 0.00881 0.00960 0.01279 0.01497 Eigenvalues --- 0.01743 0.02237 0.02441 0.02616 0.02959 Eigenvalues --- 0.02991 0.03053 0.03061 0.03099 0.03113 Eigenvalues --- 0.03294 0.03401 0.03425 0.03598 0.03771 Eigenvalues --- 0.03839 0.04394 0.04421 0.04718 0.05061 Eigenvalues --- 0.05418 0.05533 0.05748 0.06457 0.06481 Eigenvalues --- 0.06530 0.06651 0.06705 0.07036 0.07072 Eigenvalues --- 0.07180 0.07305 0.07607 0.08424 0.09142 Eigenvalues --- 0.09188 0.09569 0.09583 0.10965 0.13428 Eigenvalues --- 0.13783 0.16053 0.16108 0.21985 0.23762 Eigenvalues --- 0.24217 0.24462 0.24843 0.25048 0.25276 Eigenvalues --- 0.25399 0.25406 0.25431 0.25431 0.25457 Eigenvalues --- 0.25466 0.25982 0.26050 0.26554 0.27289 Eigenvalues --- 0.27409 0.27532 0.31045 0.31344 0.32551 Eigenvalues --- 0.33859 0.34036 0.34584 0.34768 0.38383 Eigenvalues --- 0.39110 0.45427 0.45478 0.57832 Eigenvectors required to have negative eigenvalues: R6 D24 D23 D37 D39 1 0.59962 0.28415 0.20734 -0.19492 -0.17696 D20 D38 A8 D3 D33 1 0.17595 -0.16790 0.16377 -0.14350 0.13778 RFO step: Lambda0=8.921884088D-06 Lambda=-6.60748375D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00860001 RMS(Int)= 0.00004540 Iteration 2 RMS(Cart)= 0.00005294 RMS(Int)= 0.00001116 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001116 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83046 -0.00075 0.00000 -0.00206 -0.00206 2.82840 R2 2.90683 0.00032 0.00000 0.00115 0.00115 2.90799 R3 2.09824 -0.00005 0.00000 -0.00048 -0.00048 2.09776 R4 2.09658 0.00013 0.00000 0.00050 0.00050 2.09708 R5 2.65242 0.00087 0.00000 -0.00017 -0.00016 2.65226 R6 4.34764 -0.00017 0.00000 0.01777 0.01776 4.36540 R7 2.05226 -0.00004 0.00000 -0.00022 -0.00022 2.05204 R8 2.82368 -0.00063 0.00000 -0.00120 -0.00119 2.82249 R9 2.63483 -0.00092 0.00000 -0.00023 -0.00022 2.63461 R10 2.90681 0.00013 0.00000 0.00026 0.00026 2.90706 R11 2.09687 -0.00006 0.00000 -0.00035 -0.00035 2.09652 R12 2.09412 0.00009 0.00000 0.00054 0.00054 2.09466 R13 2.90108 0.00072 0.00000 0.00143 0.00143 2.90251 R14 2.08696 0.00003 0.00000 0.00051 0.00051 2.08747 R15 2.09212 0.00007 0.00000 -0.00008 -0.00008 2.09204 R16 2.08706 0.00003 0.00000 0.00035 0.00035 2.08741 R17 2.09223 0.00006 0.00000 -0.00011 -0.00011 2.09212 R18 2.95899 -0.00003 0.00000 -0.00007 -0.00008 2.95891 R19 2.82761 0.00009 0.00000 0.00045 0.00045 2.82806 R20 2.08540 0.00001 0.00000 0.00001 0.00001 2.08541 R21 2.08656 0.00004 0.00000 -0.00012 -0.00012 2.08644 R22 2.93045 -0.00016 0.00000 -0.00057 -0.00059 2.92987 R23 2.08966 0.00001 0.00000 0.00044 0.00044 2.09009 R24 2.08545 -0.00002 0.00000 -0.00073 -0.00073 2.08473 R25 2.95315 -0.00011 0.00000 0.00015 0.00015 2.95330 R26 2.08584 -0.00002 0.00000 -0.00057 -0.00057 2.08527 R27 2.08962 -0.00003 0.00000 0.00006 0.00006 2.08968 R28 2.79909 0.00007 0.00000 0.00163 0.00164 2.80072 R29 2.08726 -0.00001 0.00000 -0.00031 -0.00031 2.08695 R30 2.08840 -0.00007 0.00000 -0.00032 -0.00032 2.08808 R31 2.71156 -0.00026 0.00000 -0.00323 -0.00323 2.70833 R32 2.04151 -0.00016 0.00000 0.00001 0.00001 2.04151 A1 1.96701 -0.00050 0.00000 -0.00160 -0.00162 1.96539 A2 1.91037 0.00004 0.00000 0.00172 0.00173 1.91210 A3 1.90764 0.00025 0.00000 -0.00020 -0.00019 1.90745 A4 1.91385 0.00022 0.00000 0.00103 0.00104 1.91489 A5 1.91638 0.00011 0.00000 -0.00082 -0.00081 1.91557 A6 1.84457 -0.00010 0.00000 -0.00004 -0.00004 1.84453 A7 2.10013 0.00045 0.00000 0.00319 0.00318 2.10331 A8 2.43008 -0.00009 0.00000 -0.00132 -0.00131 2.42877 A9 2.01557 -0.00055 0.00000 -0.00343 -0.00344 2.01213 A10 1.24059 -0.00044 0.00000 -0.00480 -0.00480 1.23579 A11 2.14716 0.00011 0.00000 0.00154 0.00154 2.14870 A12 1.30375 0.00053 0.00000 0.00205 0.00206 1.30581 A13 2.16177 0.00013 0.00000 -0.00074 -0.00075 2.16102 A14 1.88065 0.00026 0.00000 0.00502 0.00502 1.88567 A15 2.23201 -0.00039 0.00000 -0.00377 -0.00376 2.22825 A16 1.94671 -0.00030 0.00000 0.00045 0.00042 1.94713 A17 1.90824 0.00005 0.00000 0.00172 0.00173 1.90997 A18 1.91462 0.00014 0.00000 -0.00105 -0.00104 1.91358 A19 1.92048 0.00005 0.00000 -0.00038 -0.00037 1.92011 A20 1.92189 0.00013 0.00000 -0.00036 -0.00036 1.92153 A21 1.84938 -0.00006 0.00000 -0.00041 -0.00042 1.84896 A22 1.93476 0.00008 0.00000 0.00389 0.00387 1.93863 A23 1.92157 -0.00016 0.00000 -0.00237 -0.00235 1.91922 A24 1.91275 0.00007 0.00000 0.00069 0.00069 1.91343 A25 1.92567 0.00007 0.00000 -0.00221 -0.00220 1.92347 A26 1.91148 -0.00005 0.00000 0.00027 0.00026 1.91174 A27 1.85596 -0.00001 0.00000 -0.00045 -0.00045 1.85551 A28 1.93605 0.00015 0.00000 0.00422 0.00420 1.94024 A29 1.92130 -0.00017 0.00000 -0.00215 -0.00214 1.91916 A30 1.91197 0.00006 0.00000 0.00024 0.00023 1.91220 A31 1.92517 0.00005 0.00000 -0.00198 -0.00197 1.92320 A32 1.91090 -0.00011 0.00000 -0.00063 -0.00062 1.91028 A33 1.85677 0.00001 0.00000 0.00012 0.00012 1.85688 A34 1.85089 0.00016 0.00000 -0.00128 -0.00133 1.84956 A35 1.93146 -0.00008 0.00000 0.00058 0.00060 1.93206 A36 1.90673 -0.00003 0.00000 0.00019 0.00020 1.90694 A37 1.93689 -0.00001 0.00000 -0.00101 -0.00101 1.93588 A38 1.98215 -0.00008 0.00000 0.00098 0.00101 1.98316 A39 1.85665 0.00004 0.00000 0.00057 0.00056 1.85722 A40 2.01988 -0.00008 0.00000 -0.00456 -0.00463 2.01525 A41 1.88456 -0.00001 0.00000 -0.00070 -0.00069 1.88387 A42 1.90093 0.00006 0.00000 0.00269 0.00272 1.90365 A43 1.89211 0.00003 0.00000 -0.00055 -0.00054 1.89156 A44 1.89574 0.00001 0.00000 0.00322 0.00325 1.89899 A45 1.86471 -0.00001 0.00000 0.00016 0.00015 1.86486 A46 2.00859 -0.00001 0.00000 -0.00454 -0.00460 2.00399 A47 1.89792 -0.00001 0.00000 0.00224 0.00226 1.90018 A48 1.89562 0.00002 0.00000 0.00027 0.00028 1.89589 A49 1.90305 0.00004 0.00000 0.00225 0.00228 1.90533 A50 1.89147 -0.00004 0.00000 -0.00042 -0.00041 1.89107 A51 1.86175 0.00001 0.00000 0.00052 0.00051 1.86225 A52 1.83869 0.00008 0.00000 -0.00131 -0.00135 1.83734 A53 1.93583 0.00000 0.00000 0.00075 0.00076 1.93659 A54 1.92013 -0.00006 0.00000 -0.00032 -0.00032 1.91981 A55 1.94200 0.00002 0.00000 0.00000 0.00001 1.94201 A56 1.96868 -0.00008 0.00000 0.00008 0.00009 1.96877 A57 1.85996 0.00003 0.00000 0.00081 0.00081 1.86077 A58 2.34010 0.00000 0.00000 -0.00151 -0.00150 2.33860 A59 1.86652 -0.00003 0.00000 0.00314 0.00314 1.86966 A60 2.01451 0.00004 0.00000 -0.00065 -0.00066 2.01385 A61 1.79785 0.00019 0.00000 0.00270 0.00271 1.80056 A62 1.22395 0.00022 0.00000 -0.00224 -0.00225 1.22170 A63 2.16710 -0.00019 0.00000 0.00349 0.00349 2.17059 A64 1.94626 -0.00007 0.00000 0.00158 0.00158 1.94784 A65 2.04742 0.00002 0.00000 -0.00125 -0.00127 2.04615 A66 2.11728 -0.00008 0.00000 -0.00330 -0.00329 2.11399 D1 -0.02366 0.00010 0.00000 0.00873 0.00874 -0.01492 D2 1.65060 -0.00015 0.00000 0.00362 0.00361 1.65421 D3 -2.95645 0.00001 0.00000 0.00202 0.00203 -2.95442 D4 2.11103 0.00007 0.00000 0.01020 0.01020 2.12123 D5 -2.49790 -0.00018 0.00000 0.00508 0.00507 -2.49283 D6 -0.82176 -0.00002 0.00000 0.00349 0.00349 -0.81827 D7 -2.15961 0.00011 0.00000 0.01100 0.01101 -2.14861 D8 -0.48536 -0.00013 0.00000 0.00589 0.00588 -0.47948 D9 1.19078 0.00003 0.00000 0.00429 0.00430 1.19508 D10 0.74109 -0.00015 0.00000 -0.00976 -0.00976 0.73133 D11 2.87683 -0.00010 0.00000 -0.01089 -0.01089 2.86594 D12 -1.37044 -0.00014 0.00000 -0.01185 -0.01185 -1.38229 D13 -1.39163 -0.00001 0.00000 -0.01162 -0.01162 -1.40325 D14 0.74411 0.00004 0.00000 -0.01275 -0.01275 0.73137 D15 2.78002 -0.00001 0.00000 -0.01371 -0.01370 2.76632 D16 2.87213 -0.00009 0.00000 -0.01170 -0.01170 2.86043 D17 -1.27531 -0.00003 0.00000 -0.01283 -0.01283 -1.28814 D18 0.76060 -0.00008 0.00000 -0.01379 -0.01379 0.74681 D19 -0.38406 -0.00020 0.00000 -0.00915 -0.00916 -0.39321 D20 2.62549 -0.00025 0.00000 -0.00555 -0.00555 2.61994 D21 -2.76888 0.00006 0.00000 -0.00565 -0.00565 -2.77453 D22 0.24067 0.00001 0.00000 -0.00205 -0.00205 0.23863 D23 2.53247 -0.00018 0.00000 -0.00250 -0.00249 2.52997 D24 -0.74117 -0.00023 0.00000 0.00110 0.00111 -0.74005 D25 -0.34789 -0.00020 0.00000 0.00321 0.00319 -0.34470 D26 -2.24092 -0.00010 0.00000 0.00261 0.00261 -2.23831 D27 2.03524 -0.00015 0.00000 0.00820 0.00820 2.04345 D28 1.65628 -0.00002 0.00000 0.00254 0.00252 1.65880 D29 -0.23676 0.00009 0.00000 0.00194 0.00194 -0.23481 D30 -2.24378 0.00004 0.00000 0.00753 0.00754 -2.23624 D31 -2.29318 0.00004 0.00000 0.00637 0.00636 -2.28682 D32 2.09698 0.00015 0.00000 0.00578 0.00577 2.10275 D33 0.08996 0.00010 0.00000 0.01136 0.01137 0.10132 D34 0.02012 0.00002 0.00000 0.00931 0.00930 0.02942 D35 2.14811 -0.00008 0.00000 0.01031 0.01030 2.15841 D36 -2.11405 -0.00005 0.00000 0.01020 0.01019 -2.10386 D37 -2.96193 0.00002 0.00000 0.00422 0.00422 -2.95771 D38 -0.83394 -0.00008 0.00000 0.00522 0.00522 -0.82871 D39 1.18709 -0.00005 0.00000 0.00511 0.00512 1.19220 D40 -3.12567 -0.00004 0.00000 -0.00169 -0.00167 -3.12734 D41 -0.38756 0.00002 0.00000 0.00154 0.00155 -0.38601 D42 -0.12304 -0.00004 0.00000 0.00245 0.00246 -0.12059 D43 2.61506 0.00002 0.00000 0.00567 0.00568 2.62074 D44 0.70441 -0.00013 0.00000 -0.01054 -0.01054 0.69386 D45 2.84010 -0.00009 0.00000 -0.01233 -0.01233 2.82777 D46 -1.40753 -0.00016 0.00000 -0.01384 -0.01384 -1.42137 D47 -1.41651 -0.00002 0.00000 -0.01277 -0.01276 -1.42927 D48 0.71919 0.00001 0.00000 -0.01455 -0.01455 0.70464 D49 2.75474 -0.00005 0.00000 -0.01606 -0.01606 2.73868 D50 2.83439 -0.00006 0.00000 -0.01183 -0.01183 2.82256 D51 -1.31310 -0.00002 0.00000 -0.01361 -0.01361 -1.32671 D52 0.72245 -0.00009 0.00000 -0.01512 -0.01512 0.70733 D53 -1.10162 -0.00013 0.00000 0.01019 0.01020 -1.09141 D54 3.04808 -0.00005 0.00000 0.01141 0.01142 3.05950 D55 1.01054 -0.00004 0.00000 0.01278 0.01279 1.02333 D56 3.04827 -0.00004 0.00000 0.01206 0.01207 3.06033 D57 0.91477 0.00004 0.00000 0.01328 0.01329 0.92806 D58 -1.12276 0.00006 0.00000 0.01465 0.01465 -1.10810 D59 1.01107 -0.00003 0.00000 0.01373 0.01374 1.02481 D60 -1.12242 0.00005 0.00000 0.01495 0.01496 -1.10746 D61 3.12323 0.00006 0.00000 0.01633 0.01632 3.13956 D62 -0.27891 -0.00007 0.00000 -0.01671 -0.01670 -0.29561 D63 1.84453 -0.00009 0.00000 -0.02106 -0.02105 1.82348 D64 -2.41987 -0.00008 0.00000 -0.01984 -0.01982 -2.43969 D65 1.82311 -0.00003 0.00000 -0.01839 -0.01839 1.80472 D66 -2.33664 -0.00005 0.00000 -0.02273 -0.02274 -2.35937 D67 -0.31785 -0.00004 0.00000 -0.02151 -0.02151 -0.33936 D68 -2.42150 -0.00006 0.00000 -0.01724 -0.01723 -2.43873 D69 -0.29806 -0.00007 0.00000 -0.02158 -0.02158 -0.31964 D70 1.72073 -0.00006 0.00000 -0.02036 -0.02035 1.70038 D71 -2.02725 -0.00016 0.00000 0.00862 0.00863 -2.01861 D72 -0.74436 0.00013 0.00000 0.00732 0.00733 -0.73703 D73 1.80948 -0.00010 0.00000 0.00172 0.00172 1.81120 D74 2.15744 -0.00016 0.00000 0.00927 0.00928 2.16672 D75 -2.84285 0.00014 0.00000 0.00796 0.00797 -2.83488 D76 -0.28902 -0.00009 0.00000 0.00236 0.00237 -0.28665 D77 0.06684 -0.00014 0.00000 0.00858 0.00858 0.07542 D78 1.34972 0.00015 0.00000 0.00728 0.00728 1.35700 D79 -2.37963 -0.00008 0.00000 0.00167 0.00167 -2.37796 D80 0.89345 -0.00001 0.00000 0.02083 0.02083 0.91428 D81 3.03366 0.00003 0.00000 0.02232 0.02231 3.05598 D82 -1.22990 0.00004 0.00000 0.02428 0.02428 -1.20562 D83 -1.22596 0.00003 0.00000 0.02529 0.02529 -1.20066 D84 0.91426 0.00007 0.00000 0.02678 0.02678 0.94103 D85 2.93387 0.00008 0.00000 0.02874 0.02875 2.96262 D86 3.03715 0.00003 0.00000 0.02369 0.02368 3.06083 D87 -1.10582 0.00006 0.00000 0.02517 0.02516 -1.08066 D88 0.91380 0.00007 0.00000 0.02713 0.02713 0.94093 D89 -0.38641 -0.00008 0.00000 -0.01314 -0.01313 -0.39954 D90 1.71677 0.00000 0.00000 -0.01352 -0.01352 1.70325 D91 -2.51300 0.00000 0.00000 -0.01226 -0.01225 -2.52525 D92 -2.52387 -0.00008 0.00000 -0.01460 -0.01459 -2.53847 D93 -0.42069 -0.00001 0.00000 -0.01499 -0.01498 -0.43568 D94 1.63272 -0.00001 0.00000 -0.01373 -0.01372 1.61900 D95 1.73918 -0.00009 0.00000 -0.01619 -0.01619 1.72299 D96 -2.44082 -0.00002 0.00000 -0.01658 -0.01658 -2.45740 D97 -0.38741 -0.00002 0.00000 -0.01532 -0.01532 -0.40272 D98 2.04253 0.00008 0.00000 0.00912 0.00912 2.05165 D99 -0.67018 0.00003 0.00000 0.00509 0.00510 -0.66509 D100 -0.05660 0.00001 0.00000 0.00902 0.00902 -0.04757 D101 -2.76931 -0.00003 0.00000 0.00499 0.00500 -2.76431 D102 -2.14583 0.00001 0.00000 0.00792 0.00792 -2.13792 D103 1.42464 -0.00004 0.00000 0.00389 0.00389 1.42853 D104 0.23567 0.00004 0.00000 -0.00209 -0.00209 0.23358 D105 -1.45019 -0.00027 0.00000 -0.00382 -0.00383 -1.45402 D106 2.30607 -0.00007 0.00000 0.00116 0.00116 2.30723 D107 3.05964 0.00008 0.00000 0.00001 0.00002 3.05966 D108 1.37378 -0.00023 0.00000 -0.00171 -0.00172 1.37206 D109 -1.15314 -0.00004 0.00000 0.00326 0.00327 -1.14988 Item Value Threshold Converged? Maximum Force 0.000921 0.000450 NO RMS Force 0.000177 0.000300 YES Maximum Displacement 0.035621 0.001800 NO RMS Displacement 0.008604 0.001200 NO Predicted change in Energy=-2.916910D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.163908 -1.526638 0.304273 2 6 0 1.069230 -0.778947 0.999132 3 6 0 0.610404 0.446782 0.492253 4 6 0 1.414212 1.327554 -0.407169 5 6 0 2.780885 0.702800 -0.736429 6 6 0 2.655392 -0.810678 -0.966110 7 1 0 3.013725 -1.675415 1.002818 8 1 0 0.847574 1.515768 -1.342226 9 1 0 3.212927 1.189637 -1.628931 10 1 0 3.626826 -1.230002 -1.283360 11 6 0 -1.638522 -1.423065 -0.185760 12 6 0 -2.384263 -0.344093 -1.040972 13 6 0 -2.866314 0.907114 -0.262573 14 6 0 -1.762662 1.617406 0.585858 15 6 0 -0.734227 0.579886 0.835726 16 6 0 -1.238941 -0.738392 1.083573 17 1 0 -2.299683 -2.282056 0.021184 18 1 0 -1.699485 -0.012877 -1.843891 19 1 0 -3.294241 1.629802 -0.978297 20 1 0 -1.338391 2.478860 0.040405 21 1 0 -2.201629 2.018317 1.517266 22 1 0 -3.687055 0.607018 0.415028 23 1 0 -3.252762 -0.812364 -1.534388 24 1 0 -0.784474 -1.818724 -0.762892 25 1 0 1.805878 -2.544839 0.046250 26 1 0 1.947359 -1.000190 -1.795838 27 1 0 3.487058 0.893824 0.094483 28 1 0 1.553376 2.318723 0.069135 29 1 0 -1.820754 -0.956550 1.967315 30 1 0 0.814421 -1.143974 1.989584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496726 0.000000 3 C 2.518551 1.403517 0.000000 4 C 3.035557 2.556176 1.493595 0.000000 5 C 2.536556 2.852632 2.507229 1.538352 0.000000 6 C 1.538839 2.525686 2.808916 2.534755 1.535942 7 H 1.110086 2.141198 3.246591 3.682978 2.955520 8 H 3.701341 3.285849 2.136421 1.109430 2.183025 9 H 3.495120 3.921411 3.438660 2.178784 1.104640 10 H 2.179152 3.457531 3.881136 3.493489 2.179558 11 C 3.835275 3.025025 3.002282 4.115108 4.934947 12 C 4.888144 4.034568 3.456051 4.198157 5.278967 13 C 5.616724 4.463542 3.587371 4.303554 5.670727 14 C 5.038080 3.732682 2.647746 3.341054 4.819623 15 C 3.622026 2.263975 1.394174 2.592216 3.852634 16 C 3.578830 2.310071 2.274725 3.678269 4.642030 17 H 4.535905 3.816450 4.017097 5.196709 5.941003 18 H 4.672460 4.041710 3.317294 3.681852 4.670373 19 H 6.434243 5.362105 4.336854 4.752586 6.150203 20 H 5.327263 4.162823 2.851544 3.017060 4.552614 21 H 5.752909 4.334935 3.380518 4.153903 5.624516 22 H 6.228846 4.988419 4.301139 5.217098 6.570334 23 H 5.764648 5.009935 4.540569 5.256474 6.271950 24 H 3.149144 2.760812 2.941699 3.854844 4.366986 25 H 1.109728 2.137525 3.252365 3.918472 3.479998 26 H 2.175892 2.938012 3.019361 2.762434 2.171932 27 H 2.766474 3.076108 2.938232 2.176342 1.107062 28 H 3.900620 3.270298 2.138314 1.108444 2.183328 29 H 4.355254 3.053019 3.171068 4.617392 5.589164 30 H 2.192674 1.085895 2.194112 3.494656 3.835192 6 7 8 9 10 6 C 0.000000 7 H 2.180103 0.000000 8 H 2.970189 4.513878 0.000000 9 H 2.179779 3.895421 2.404882 0.000000 10 H 1.104611 2.408505 3.907296 2.478988 0.000000 11 C 4.407001 4.808306 4.019307 5.696096 5.381997 12 C 5.061761 5.923493 3.740937 5.833229 6.080853 13 C 5.825376 6.545650 3.915236 6.237301 6.911594 14 C 5.274789 5.816391 3.246717 5.463036 6.375601 15 C 4.082866 4.377379 2.849815 4.693224 5.175423 16 C 4.401393 4.355423 3.913986 5.558246 5.433208 17 H 5.262363 5.437272 5.117381 6.720446 6.158909 18 H 4.513528 5.751707 3.012629 5.062019 5.492283 19 H 6.430725 7.391868 4.159336 6.554411 7.494846 20 H 5.271094 6.093041 2.760010 5.016300 6.337301 21 H 6.145000 6.411570 4.210331 6.316857 7.236434 22 H 6.644098 7.103201 4.947386 7.219901 7.729944 23 H 5.935421 6.815507 4.719097 6.769200 6.896823 24 H 3.590283 4.191012 3.757399 5.077349 4.480742 25 H 2.180335 1.769129 4.397129 4.328086 2.610079 26 H 1.107102 3.070105 2.783045 2.534731 1.770892 27 H 2.172983 2.765883 3.068847 1.769974 2.535473 28 H 3.475532 4.354024 1.770546 2.629139 4.326880 29 H 5.353703 4.981888 4.917864 6.548056 6.349629 30 H 3.498054 2.468415 4.263365 4.928713 4.316154 11 12 13 14 15 11 C 0.000000 12 C 1.565790 0.000000 13 C 2.634977 1.550419 0.000000 14 C 3.139310 2.623060 1.562817 0.000000 15 C 2.423427 2.664274 2.420565 1.482080 0.000000 16 C 1.496546 2.445593 2.677338 2.464099 1.433186 17 H 1.103551 2.211568 3.251522 3.976563 3.362268 18 H 2.177554 1.106030 2.169894 2.926686 2.909199 19 H 3.562235 2.174454 1.103477 2.189171 3.308576 20 H 3.919981 3.198795 2.212856 1.104368 2.145612 21 H 3.880785 3.486964 2.201000 1.104963 2.164913 22 H 2.945958 2.172974 1.105810 2.180219 2.982771 23 H 2.190325 1.103189 2.173352 3.552410 3.728112 24 H 1.104095 2.193443 3.466204 3.818765 2.882956 25 H 3.629889 4.856193 5.817278 5.509078 4.103573 26 H 3.953444 4.445586 5.400014 5.127235 4.075865 27 H 5.631881 6.106890 6.363411 5.322084 4.297353 28 H 4.924851 4.881386 4.651487 3.428550 2.973944 29 H 2.210560 3.121288 3.088501 2.921822 2.195830 30 H 3.290432 4.478355 4.777759 4.029519 2.588705 16 17 18 19 20 16 C 0.000000 17 H 2.153310 0.000000 18 H 3.050986 2.997985 0.000000 19 H 3.752853 4.158214 2.447630 0.000000 20 H 3.383607 4.857034 3.144792 2.363050 0.000000 21 H 2.951999 4.554238 3.959201 2.751832 1.771553 22 H 2.872341 3.229035 3.072038 1.772496 3.026609 23 H 3.303735 2.342682 1.774159 2.505021 4.120309 24 H 2.187028 1.767855 2.294970 4.270558 4.406965 25 H 3.689203 4.114038 4.719219 6.669973 5.926552 26 H 4.302564 4.793966 3.778434 5.921115 5.125596 27 H 5.096812 6.601360 5.610671 6.904965 5.079391 28 H 4.262871 6.001294 4.435891 5.007107 2.896340 29 H 1.080323 2.402866 3.928169 4.187721 3.968337 30 H 2.280713 3.855836 4.721719 5.777825 4.643148 21 22 23 24 25 21 H 0.000000 22 H 2.326625 0.000000 23 H 4.293043 2.450199 0.000000 24 H 4.682983 3.961906 2.774962 0.000000 25 H 6.248711 6.343699 5.575816 2.809248 0.000000 26 H 6.107548 6.262401 5.210076 3.033131 2.408163 27 H 5.970758 7.186996 7.140691 5.132153 3.827937 28 H 4.035764 5.523739 5.956001 4.824550 4.870166 29 H 3.032729 2.887460 3.785942 3.044872 4.400637 30 H 4.395421 5.080206 5.391690 3.253902 2.592674 26 27 28 29 30 26 H 0.000000 27 H 3.087277 0.000000 28 H 3.827340 2.402104 0.000000 29 H 5.325589 5.924884 5.071021 0.000000 30 H 3.953940 3.858370 4.027958 2.641926 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.308097 -1.276542 -0.307923 2 6 0 -1.084850 -0.748588 -0.989921 3 6 0 -0.510600 0.465903 -0.583586 4 6 0 -1.255421 1.533872 0.148199 5 6 0 -2.708350 1.116175 0.432898 6 6 0 -2.788915 -0.364218 0.834226 7 1 0 -3.121804 -1.405634 -1.051904 8 1 0 -0.732734 1.762678 1.099662 9 1 0 -3.134047 1.751339 1.230129 10 1 0 -3.824060 -0.626963 1.116368 11 6 0 1.436570 -1.561875 0.470142 12 6 0 2.253427 -0.484899 1.260437 13 6 0 2.938828 0.601516 0.392264 14 6 0 1.991380 1.331792 -0.613438 15 6 0 0.859853 0.399646 -0.830947 16 6 0 1.210710 -0.988515 -0.893638 17 1 0 1.997130 -2.510598 0.410798 18 1 0 1.563968 0.015870 1.965546 19 1 0 3.405662 1.347972 1.057494 20 1 0 1.643250 2.294864 -0.200005 21 1 0 2.537722 1.566765 -1.544695 22 1 0 3.758493 0.130204 -0.181172 23 1 0 3.021883 -0.990547 1.869388 24 1 0 0.503411 -1.784588 1.016621 25 1 0 -2.098296 -2.292376 0.086489 26 1 0 -2.166616 -0.536802 1.733467 27 1 0 -3.328539 1.289895 -0.467531 28 1 0 -1.237520 2.471884 -0.442107 29 1 0 1.817748 -1.375204 -1.699289 30 1 0 -0.812863 -1.254357 -1.911544 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7318691 0.6668323 0.5962990 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.5463326081 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= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\product opt TS pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000921 -0.000043 -0.000219 Ang= 0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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) = 0.903681710832E-01 A.U. after 14 cycles NFock= 13 Conv=0.78D-08 -V/T= 1.0021 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 -0.000092932 0.000119551 0.000008374 2 6 0.000033290 0.000251594 0.000010870 3 6 -0.000073922 -0.000212129 -0.000066452 4 6 -0.000039450 0.000055050 0.000060879 5 6 0.000045247 0.000008789 0.000093867 6 6 -0.000079834 -0.000045281 -0.000011793 7 1 0.000001985 0.000025636 0.000002546 8 1 0.000006499 -0.000048626 -0.000015772 9 1 0.000000067 0.000011486 -0.000001170 10 1 0.000001629 -0.000022126 -0.000000621 11 6 -0.000023578 0.000045075 0.000025699 12 6 -0.000000416 0.000017021 -0.000026460 13 6 0.000010286 0.000013997 0.000005735 14 6 -0.000020070 -0.000028222 0.000049281 15 6 0.000302364 0.000330357 -0.000145208 16 6 -0.000110593 -0.000315272 0.000027563 17 1 -0.000014371 0.000005834 0.000008904 18 1 0.000006959 0.000016359 0.000014738 19 1 -0.000010972 0.000006103 0.000010174 20 1 0.000011458 -0.000013722 -0.000012903 21 1 0.000011348 0.000020184 -0.000009130 22 1 0.000005254 -0.000009929 0.000001803 23 1 0.000007925 -0.000003641 -0.000011229 24 1 0.000025494 -0.000012948 -0.000013996 25 1 0.000006655 -0.000064167 0.000030235 26 1 -0.000000974 -0.000004171 -0.000017011 27 1 0.000004399 -0.000013171 0.000002002 28 1 -0.000043791 0.000035606 -0.000034600 29 1 0.000027118 -0.000052340 0.000030833 30 1 0.000002925 -0.000116898 -0.000017160 ------------------------------------------------------------------- Cartesian Forces: Max 0.000330357 RMS 0.000078053 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000242078 RMS 0.000032973 Search for a saddle point. Step number 21 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.02742 0.00061 0.00092 0.00200 0.00336 Eigenvalues --- 0.00750 0.00882 0.00960 0.01281 0.01497 Eigenvalues --- 0.01742 0.02233 0.02441 0.02610 0.02963 Eigenvalues --- 0.02989 0.03053 0.03061 0.03100 0.03113 Eigenvalues --- 0.03290 0.03400 0.03424 0.03617 0.03773 Eigenvalues --- 0.03842 0.04399 0.04416 0.04724 0.05066 Eigenvalues --- 0.05423 0.05530 0.05754 0.06461 0.06483 Eigenvalues --- 0.06532 0.06651 0.06708 0.07036 0.07073 Eigenvalues --- 0.07180 0.07306 0.07610 0.08436 0.09145 Eigenvalues --- 0.09191 0.09570 0.09584 0.10972 0.13458 Eigenvalues --- 0.13802 0.16079 0.16123 0.22075 0.23768 Eigenvalues --- 0.24216 0.24464 0.24873 0.25053 0.25281 Eigenvalues --- 0.25400 0.25406 0.25431 0.25431 0.25457 Eigenvalues --- 0.25466 0.25984 0.26050 0.26559 0.27302 Eigenvalues --- 0.27410 0.27538 0.31051 0.31356 0.32556 Eigenvalues --- 0.33866 0.34041 0.34585 0.34770 0.38385 Eigenvalues --- 0.39112 0.45433 0.45480 0.57853 Eigenvectors required to have negative eigenvalues: R6 D24 D23 D37 D39 1 0.59905 0.28470 0.20535 -0.19635 -0.17996 D20 D38 A8 D3 D33 1 0.17835 -0.17077 0.16462 -0.14069 0.13653 RFO step: Lambda0=4.477052788D-08 Lambda=-2.59229695D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00141580 RMS(Int)= 0.00000103 Iteration 2 RMS(Cart)= 0.00000132 RMS(Int)= 0.00000026 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82840 -0.00014 0.00000 -0.00005 -0.00005 2.82835 R2 2.90799 -0.00006 0.00000 -0.00017 -0.00017 2.90781 R3 2.09776 0.00000 0.00000 0.00009 0.00009 2.09784 R4 2.09708 0.00005 0.00000 0.00008 0.00008 2.09717 R5 2.65226 -0.00007 0.00000 -0.00053 -0.00053 2.65173 R6 4.36540 -0.00005 0.00000 -0.00265 -0.00265 4.36276 R7 2.05204 0.00002 0.00000 0.00014 0.00014 2.05218 R8 2.82249 -0.00004 0.00000 -0.00001 -0.00001 2.82247 R9 2.63461 -0.00017 0.00000 -0.00018 -0.00018 2.63443 R10 2.90706 0.00001 0.00000 0.00014 0.00014 2.90721 R11 2.09652 0.00000 0.00000 0.00007 0.00007 2.09659 R12 2.09466 0.00001 0.00000 -0.00013 -0.00013 2.09453 R13 2.90251 0.00003 0.00000 0.00026 0.00026 2.90277 R14 2.08747 0.00001 0.00000 -0.00004 -0.00004 2.08742 R15 2.09204 0.00000 0.00000 -0.00006 -0.00006 2.09198 R16 2.08741 0.00001 0.00000 -0.00001 -0.00001 2.08740 R17 2.09212 0.00001 0.00000 0.00001 0.00001 2.09213 R18 2.95891 0.00004 0.00000 0.00002 0.00002 2.95893 R19 2.82806 -0.00003 0.00000 -0.00007 -0.00007 2.82799 R20 2.08541 0.00001 0.00000 0.00006 0.00006 2.08547 R21 2.08644 0.00003 0.00000 0.00014 0.00014 2.08657 R22 2.92987 0.00001 0.00000 0.00006 0.00006 2.92992 R23 2.09009 0.00000 0.00000 -0.00001 -0.00001 2.09008 R24 2.08473 0.00000 0.00000 0.00001 0.00001 2.08474 R25 2.95330 0.00000 0.00000 -0.00008 -0.00008 2.95321 R26 2.08527 0.00000 0.00000 0.00002 0.00002 2.08529 R27 2.08968 0.00000 0.00000 -0.00002 -0.00002 2.08966 R28 2.80072 -0.00003 0.00000 -0.00030 -0.00030 2.80043 R29 2.08695 0.00000 0.00000 0.00007 0.00007 2.08702 R30 2.08808 0.00000 0.00000 -0.00001 -0.00001 2.08806 R31 2.70833 0.00024 0.00000 0.00108 0.00108 2.70941 R32 2.04151 0.00002 0.00000 -0.00008 -0.00008 2.04144 A1 1.96539 0.00003 0.00000 -0.00028 -0.00028 1.96511 A2 1.91210 -0.00001 0.00000 -0.00022 -0.00022 1.91188 A3 1.90745 -0.00002 0.00000 0.00042 0.00042 1.90787 A4 1.91489 -0.00001 0.00000 -0.00015 -0.00015 1.91474 A5 1.91557 0.00000 0.00000 0.00046 0.00046 1.91602 A6 1.84453 0.00000 0.00000 -0.00022 -0.00022 1.84431 A7 2.10331 -0.00001 0.00000 -0.00019 -0.00019 2.10312 A8 2.42877 -0.00005 0.00000 -0.00049 -0.00049 2.42829 A9 2.01213 -0.00005 0.00000 -0.00132 -0.00132 2.01081 A10 1.23579 0.00003 0.00000 0.00060 0.00060 1.23639 A11 2.14870 0.00007 0.00000 0.00139 0.00139 2.15009 A12 1.30581 0.00004 0.00000 0.00118 0.00118 1.30699 A13 2.16102 0.00004 0.00000 0.00044 0.00044 2.16146 A14 1.88567 0.00005 0.00000 -0.00035 -0.00035 1.88532 A15 2.22825 -0.00008 0.00000 -0.00009 -0.00009 2.22816 A16 1.94713 -0.00004 0.00000 -0.00078 -0.00078 1.94635 A17 1.90997 0.00001 0.00000 -0.00020 -0.00020 1.90977 A18 1.91358 0.00001 0.00000 0.00061 0.00061 1.91419 A19 1.92011 0.00000 0.00000 -0.00029 -0.00029 1.91982 A20 1.92153 0.00003 0.00000 0.00068 0.00068 1.92221 A21 1.84896 -0.00001 0.00000 0.00002 0.00002 1.84898 A22 1.93863 -0.00002 0.00000 -0.00081 -0.00081 1.93783 A23 1.91922 0.00000 0.00000 0.00013 0.00013 1.91935 A24 1.91343 0.00002 0.00000 0.00025 0.00025 1.91369 A25 1.92347 0.00000 0.00000 0.00022 0.00022 1.92369 A26 1.91174 0.00001 0.00000 0.00015 0.00015 1.91190 A27 1.85551 0.00000 0.00000 0.00010 0.00010 1.85561 A28 1.94024 -0.00003 0.00000 -0.00082 -0.00083 1.93942 A29 1.91916 0.00000 0.00000 0.00013 0.00013 1.91929 A30 1.91220 0.00002 0.00000 0.00030 0.00030 1.91250 A31 1.92320 0.00001 0.00000 0.00033 0.00033 1.92353 A32 1.91028 0.00002 0.00000 0.00021 0.00021 1.91049 A33 1.85688 -0.00001 0.00000 -0.00011 -0.00011 1.85678 A34 1.84956 0.00000 0.00000 0.00059 0.00059 1.85015 A35 1.93206 0.00002 0.00000 -0.00026 -0.00026 1.93180 A36 1.90694 -0.00002 0.00000 -0.00009 -0.00009 1.90685 A37 1.93588 -0.00001 0.00000 -0.00021 -0.00021 1.93567 A38 1.98316 0.00001 0.00000 -0.00010 -0.00010 1.98306 A39 1.85722 0.00001 0.00000 0.00005 0.00005 1.85726 A40 2.01525 0.00002 0.00000 0.00014 0.00014 2.01539 A41 1.88387 0.00001 0.00000 0.00014 0.00014 1.88401 A42 1.90365 -0.00002 0.00000 -0.00026 -0.00026 1.90339 A43 1.89156 -0.00003 0.00000 -0.00012 -0.00012 1.89144 A44 1.89899 0.00001 0.00000 0.00004 0.00004 1.89903 A45 1.86486 0.00000 0.00000 0.00006 0.00006 1.86492 A46 2.00399 -0.00001 0.00000 -0.00011 -0.00011 2.00389 A47 1.90018 0.00001 0.00000 0.00005 0.00005 1.90024 A48 1.89589 -0.00001 0.00000 0.00002 0.00002 1.89592 A49 1.90533 -0.00001 0.00000 -0.00014 -0.00014 1.90519 A50 1.89107 0.00002 0.00000 0.00021 0.00021 1.89128 A51 1.86225 0.00000 0.00000 -0.00004 -0.00004 1.86222 A52 1.83734 0.00002 0.00000 0.00013 0.00013 1.83747 A53 1.93659 0.00000 0.00000 -0.00021 -0.00021 1.93638 A54 1.91981 0.00000 0.00000 0.00025 0.00025 1.92006 A55 1.94201 -0.00002 0.00000 -0.00013 -0.00013 1.94188 A56 1.96877 0.00000 0.00000 0.00006 0.00006 1.96883 A57 1.86077 0.00000 0.00000 -0.00010 -0.00010 1.86068 A58 2.33860 0.00005 0.00000 0.00022 0.00022 2.33882 A59 1.86966 -0.00003 0.00000 -0.00096 -0.00096 1.86871 A60 2.01385 -0.00002 0.00000 0.00048 0.00048 2.01433 A61 1.80056 0.00004 0.00000 0.00052 0.00052 1.80108 A62 1.22170 -0.00006 0.00000 0.00027 0.00027 1.22197 A63 2.17059 -0.00001 0.00000 -0.00136 -0.00136 2.16923 A64 1.94784 -0.00004 0.00000 -0.00041 -0.00041 1.94743 A65 2.04615 0.00001 0.00000 0.00027 0.00027 2.04642 A66 2.11399 0.00004 0.00000 0.00054 0.00054 2.11453 D1 -0.01492 0.00000 0.00000 -0.00078 -0.00078 -0.01570 D2 1.65421 -0.00001 0.00000 -0.00035 -0.00035 1.65386 D3 -2.95442 -0.00004 0.00000 -0.00030 -0.00030 -2.95472 D4 2.12123 0.00001 0.00000 -0.00132 -0.00132 2.11990 D5 -2.49283 0.00000 0.00000 -0.00090 -0.00090 -2.49372 D6 -0.81827 -0.00003 0.00000 -0.00084 -0.00084 -0.81912 D7 -2.14861 -0.00001 0.00000 -0.00147 -0.00147 -2.15008 D8 -0.47948 -0.00002 0.00000 -0.00105 -0.00105 -0.48052 D9 1.19508 -0.00005 0.00000 -0.00099 -0.00099 1.19408 D10 0.73133 0.00002 0.00000 0.00165 0.00165 0.73298 D11 2.86594 0.00001 0.00000 0.00160 0.00160 2.86754 D12 -1.38229 0.00000 0.00000 0.00172 0.00172 -1.38057 D13 -1.40325 0.00001 0.00000 0.00223 0.00223 -1.40102 D14 0.73137 0.00001 0.00000 0.00218 0.00218 0.73354 D15 2.76632 0.00000 0.00000 0.00230 0.00230 2.76862 D16 2.86043 0.00002 0.00000 0.00232 0.00232 2.86276 D17 -1.28814 0.00001 0.00000 0.00227 0.00227 -1.28587 D18 0.74681 0.00001 0.00000 0.00239 0.00239 0.74920 D19 -0.39321 -0.00003 0.00000 0.00058 0.00058 -0.39264 D20 2.61994 -0.00001 0.00000 0.00056 0.00056 2.62051 D21 -2.77453 0.00002 0.00000 0.00087 0.00087 -2.77366 D22 0.23863 0.00004 0.00000 0.00086 0.00086 0.23948 D23 2.52997 0.00000 0.00000 -0.00028 -0.00028 2.52969 D24 -0.74005 0.00002 0.00000 -0.00030 -0.00030 -0.74035 D25 -0.34470 -0.00007 0.00000 -0.00160 -0.00160 -0.34629 D26 -2.23831 -0.00001 0.00000 -0.00103 -0.00103 -2.23934 D27 2.04345 -0.00002 0.00000 -0.00197 -0.00197 2.04148 D28 1.65880 -0.00006 0.00000 -0.00130 -0.00130 1.65750 D29 -0.23481 -0.00001 0.00000 -0.00074 -0.00074 -0.23555 D30 -2.23624 -0.00002 0.00000 -0.00167 -0.00167 -2.23791 D31 -2.28682 -0.00002 0.00000 -0.00083 -0.00083 -2.28765 D32 2.10275 0.00004 0.00000 -0.00027 -0.00027 2.10248 D33 0.10132 0.00002 0.00000 -0.00120 -0.00120 0.10012 D34 0.02942 0.00000 0.00000 -0.00145 -0.00145 0.02797 D35 2.15841 -0.00002 0.00000 -0.00247 -0.00247 2.15594 D36 -2.10386 -0.00002 0.00000 -0.00221 -0.00221 -2.10606 D37 -2.95771 -0.00004 0.00000 -0.00142 -0.00142 -2.95913 D38 -0.82871 -0.00005 0.00000 -0.00244 -0.00244 -0.83115 D39 1.19220 -0.00005 0.00000 -0.00218 -0.00218 1.19002 D40 -3.12734 -0.00003 0.00000 -0.00024 -0.00024 -3.12758 D41 -0.38601 -0.00003 0.00000 -0.00099 -0.00099 -0.38700 D42 -0.12059 0.00000 0.00000 -0.00021 -0.00021 -0.12080 D43 2.62074 0.00000 0.00000 -0.00095 -0.00095 2.61978 D44 0.69386 0.00002 0.00000 0.00234 0.00234 0.69621 D45 2.82777 0.00000 0.00000 0.00216 0.00216 2.82994 D46 -1.42137 0.00001 0.00000 0.00250 0.00250 -1.41886 D47 -1.42927 0.00003 0.00000 0.00332 0.00332 -1.42595 D48 0.70464 0.00001 0.00000 0.00314 0.00314 0.70778 D49 2.73868 0.00002 0.00000 0.00348 0.00348 2.74217 D50 2.82256 0.00002 0.00000 0.00306 0.00306 2.82562 D51 -1.32671 0.00001 0.00000 0.00288 0.00288 -1.32383 D52 0.70733 0.00001 0.00000 0.00322 0.00322 0.71055 D53 -1.09141 -0.00002 0.00000 -0.00264 -0.00264 -1.09405 D54 3.05950 0.00000 0.00000 -0.00247 -0.00247 3.05703 D55 1.02333 -0.00001 0.00000 -0.00265 -0.00265 1.02068 D56 3.06033 0.00000 0.00000 -0.00240 -0.00240 3.05793 D57 0.92806 0.00001 0.00000 -0.00223 -0.00223 0.92583 D58 -1.10810 0.00001 0.00000 -0.00242 -0.00242 -1.11052 D59 1.02481 -0.00001 0.00000 -0.00274 -0.00274 1.02207 D60 -1.10746 0.00001 0.00000 -0.00257 -0.00257 -1.11003 D61 3.13956 0.00000 0.00000 -0.00275 -0.00276 3.13680 D62 -0.29561 0.00002 0.00000 -0.00082 -0.00082 -0.29644 D63 1.82348 0.00000 0.00000 -0.00078 -0.00078 1.82269 D64 -2.43969 0.00000 0.00000 -0.00078 -0.00078 -2.44047 D65 1.80472 0.00001 0.00000 -0.00086 -0.00086 1.80386 D66 -2.35937 0.00000 0.00000 -0.00082 -0.00082 -2.36019 D67 -0.33936 0.00000 0.00000 -0.00081 -0.00081 -0.34017 D68 -2.43873 0.00002 0.00000 -0.00101 -0.00101 -2.43974 D69 -0.31964 0.00000 0.00000 -0.00097 -0.00097 -0.32061 D70 1.70038 0.00000 0.00000 -0.00096 -0.00096 1.69941 D71 -2.01861 0.00005 0.00000 0.00115 0.00115 -2.01746 D72 -0.73703 0.00000 0.00000 0.00157 0.00157 -0.73546 D73 1.81120 0.00002 0.00000 0.00235 0.00235 1.81355 D74 2.16672 0.00004 0.00000 0.00122 0.00122 2.16795 D75 -2.83488 -0.00001 0.00000 0.00164 0.00164 -2.83324 D76 -0.28665 0.00001 0.00000 0.00243 0.00243 -0.28423 D77 0.07542 0.00004 0.00000 0.00138 0.00138 0.07680 D78 1.35700 -0.00002 0.00000 0.00180 0.00180 1.35880 D79 -2.37796 0.00001 0.00000 0.00258 0.00258 -2.37537 D80 0.91428 0.00002 0.00000 -0.00013 -0.00013 0.91414 D81 3.05598 0.00001 0.00000 -0.00035 -0.00035 3.05563 D82 -1.20562 0.00001 0.00000 -0.00035 -0.00035 -1.20597 D83 -1.20066 0.00002 0.00000 -0.00031 -0.00031 -1.20098 D84 0.94103 0.00000 0.00000 -0.00053 -0.00053 0.94051 D85 2.96262 0.00001 0.00000 -0.00053 -0.00053 2.96209 D86 3.06083 0.00002 0.00000 -0.00034 -0.00034 3.06049 D87 -1.08066 0.00001 0.00000 -0.00055 -0.00055 -1.08121 D88 0.94093 0.00001 0.00000 -0.00056 -0.00056 0.94037 D89 -0.39954 0.00001 0.00000 0.00088 0.00088 -0.39865 D90 1.70325 -0.00001 0.00000 0.00070 0.00070 1.70395 D91 -2.52525 -0.00001 0.00000 0.00060 0.00060 -2.52465 D92 -2.53847 0.00001 0.00000 0.00100 0.00099 -2.53747 D93 -0.43568 -0.00001 0.00000 0.00081 0.00081 -0.43487 D94 1.61900 -0.00001 0.00000 0.00072 0.00072 1.61972 D95 1.72299 0.00001 0.00000 0.00100 0.00100 1.72399 D96 -2.45740 -0.00001 0.00000 0.00081 0.00081 -2.45659 D97 -0.40272 -0.00001 0.00000 0.00072 0.00072 -0.40200 D98 2.05165 0.00001 0.00000 -0.00187 -0.00187 2.04977 D99 -0.66509 0.00000 0.00000 -0.00084 -0.00084 -0.66593 D100 -0.04757 0.00001 0.00000 -0.00163 -0.00163 -0.04920 D101 -2.76431 0.00001 0.00000 -0.00060 -0.00060 -2.76490 D102 -2.13792 0.00002 0.00000 -0.00146 -0.00146 -2.13937 D103 1.42853 0.00002 0.00000 -0.00042 -0.00042 1.42811 D104 0.23358 0.00002 0.00000 0.00068 0.00068 0.23426 D105 -1.45402 -0.00002 0.00000 -0.00013 -0.00013 -1.45415 D106 2.30723 -0.00003 0.00000 -0.00082 -0.00082 2.30640 D107 3.05966 0.00004 0.00000 0.00010 0.00010 3.05976 D108 1.37206 0.00000 0.00000 -0.00071 -0.00071 1.37135 D109 -1.14988 -0.00001 0.00000 -0.00140 -0.00140 -1.15128 Item Value Threshold Converged? Maximum Force 0.000242 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.006311 0.001800 NO RMS Displacement 0.001416 0.001200 NO Predicted change in Energy=-1.273760D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.163504 -1.526207 0.304721 2 6 0 1.068876 -0.778351 0.999421 3 6 0 0.610205 0.446920 0.492069 4 6 0 1.413284 1.327320 -0.408358 5 6 0 2.780398 0.702483 -0.735982 6 6 0 2.653760 -0.810927 -0.966410 7 1 0 3.013864 -1.673395 1.003015 8 1 0 0.846853 1.512820 -1.344126 9 1 0 3.213822 1.189479 -1.627699 10 1 0 3.624443 -1.230957 -1.285010 11 6 0 -1.637810 -1.422750 -0.186028 12 6 0 -2.382870 -0.343348 -1.041307 13 6 0 -2.865694 0.907545 -0.262822 14 6 0 -1.762805 1.617312 0.586960 15 6 0 -0.734116 0.580149 0.836325 16 6 0 -1.237922 -0.739177 1.083755 17 1 0 -2.299635 -2.281369 0.020515 18 1 0 -1.697556 -0.011632 -1.843551 19 1 0 -3.292705 1.630694 -0.978642 20 1 0 -1.338560 2.479393 0.042405 21 1 0 -2.202241 2.017381 1.518502 22 1 0 -3.687268 0.607232 0.413658 23 1 0 -3.250911 -0.811624 -1.535537 24 1 0 -0.783855 -1.818803 -0.763166 25 1 0 1.806410 -2.545175 0.048237 26 1 0 1.944571 -0.999792 -1.795305 27 1 0 3.485537 0.892689 0.095951 28 1 0 1.551110 2.319630 0.065795 29 1 0 -1.818402 -0.959042 1.967901 30 1 0 0.815485 -1.143808 1.990159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496699 0.000000 3 C 2.518148 1.403238 0.000000 4 C 3.035446 2.556230 1.493589 0.000000 5 C 2.535878 2.851982 2.506623 1.538428 0.000000 6 C 1.538749 2.525353 2.808106 2.534227 1.536081 7 H 1.110131 2.141049 3.245671 3.682136 2.953542 8 H 3.699723 3.284961 2.136295 1.109466 2.182907 9 H 3.494619 3.921085 3.438551 2.178929 1.104618 10 H 2.179165 3.457514 3.880582 3.493212 2.179916 11 C 3.834257 3.024350 3.001509 4.113574 4.933521 12 C 4.886764 4.033404 3.454600 4.195538 5.276961 13 C 5.615878 4.462773 3.586629 4.301981 5.669593 14 C 5.037586 3.731989 2.647640 3.341002 4.819521 15 C 3.621538 2.263383 1.394080 2.592070 3.852132 16 C 3.577151 2.308671 2.274311 3.677731 4.640767 17 H 4.535488 3.816305 4.016602 5.195415 5.939898 18 H 4.670845 4.040235 3.315291 3.678301 4.667841 19 H 6.432983 5.360935 4.335553 4.750115 6.148418 20 H 5.327110 4.162274 2.851460 3.017135 4.552924 21 H 5.752392 4.334255 3.380793 4.154635 5.624797 22 H 6.228560 4.988373 4.301177 5.216308 6.569738 23 H 5.763078 5.008760 4.539089 5.253601 6.269648 24 H 3.148479 2.760773 2.941517 3.853751 4.365950 25 H 1.109772 2.137843 3.252772 3.919087 3.480076 26 H 2.176040 2.937068 3.017547 2.760678 2.172213 27 H 2.764492 3.073903 2.936521 2.176572 1.107029 28 H 3.901612 3.271344 2.138703 1.108375 2.183841 29 H 4.352403 3.050734 3.170637 4.617126 5.587540 30 H 2.191823 1.085969 2.194728 3.495243 3.834256 6 7 8 9 10 6 C 0.000000 7 H 2.179945 0.000000 8 H 2.967724 4.511870 0.000000 9 H 2.180045 3.893159 2.405724 0.000000 10 H 1.104607 2.409070 3.904717 2.478821 0.000000 11 C 4.404646 4.807777 4.016505 5.695656 5.379206 12 C 5.058842 5.922247 3.737401 5.832356 6.077421 13 C 5.823449 6.544677 3.913896 6.237219 6.909410 14 C 5.274026 5.815360 3.248127 5.463934 6.374900 15 C 4.081991 4.376482 2.850211 4.693496 5.174669 16 C 4.399263 4.353959 3.913104 5.557852 5.430975 17 H 5.260451 5.437666 5.114538 6.720239 6.156498 18 H 4.510233 5.749946 3.007890 5.060721 5.488388 19 H 6.428228 7.390317 4.157333 6.553690 7.491986 20 H 5.270915 6.091963 2.762745 5.017700 6.337202 21 H 6.144499 6.410561 4.212623 6.318049 7.236134 22 H 6.642620 7.103082 4.946529 7.220194 7.728230 23 H 5.932036 6.814271 4.715013 6.767990 6.892684 24 H 3.588080 4.190848 3.754522 5.077263 4.477832 25 H 2.180625 1.769052 4.396219 4.328650 2.609590 26 H 1.107107 3.070460 2.778807 2.536139 1.770821 27 H 2.173194 2.762250 3.069370 1.769995 2.536972 28 H 3.475870 4.354570 1.770536 2.628645 4.327823 29 H 5.350920 4.979166 4.917642 6.547347 6.346647 30 H 3.497337 2.467343 4.263345 4.927996 4.315620 11 12 13 14 15 11 C 0.000000 12 C 1.565798 0.000000 13 C 2.635122 1.550449 0.000000 14 C 3.139285 2.622961 1.562774 0.000000 15 C 2.423525 2.663970 2.420524 1.481922 0.000000 16 C 1.496507 2.446114 2.678545 2.464822 1.433759 17 H 1.103584 2.211406 3.251134 3.976023 3.362243 18 H 2.177661 1.106023 2.169825 2.926620 2.908635 19 H 3.562364 2.174528 1.103487 2.189038 3.308192 20 H 3.920263 3.198889 2.212693 1.104404 2.145412 21 H 3.880529 3.486874 2.201141 1.104956 2.164808 22 H 2.946307 2.173012 1.105802 2.180333 2.983369 23 H 2.190146 1.103196 2.173417 3.552349 3.727870 24 H 1.104168 2.193439 3.466608 3.819433 2.883716 25 H 3.630065 4.856461 5.817782 5.509611 4.104022 26 H 3.949952 4.441416 5.396767 5.125335 4.073948 27 H 5.629339 6.104043 6.361373 5.320833 4.295498 28 H 4.923214 4.877840 4.648669 3.427375 2.973511 29 H 2.210667 3.122985 3.091455 2.923643 2.196645 30 H 3.291240 4.478839 4.778603 4.029929 2.589329 16 17 18 19 20 16 C 0.000000 17 H 2.153153 0.000000 18 H 3.051182 2.998157 0.000000 19 H 3.753919 4.157973 2.447408 0.000000 20 H 3.384337 4.856851 3.144984 2.362523 0.000000 21 H 2.952546 4.553318 3.959167 2.752157 1.771514 22 H 2.874221 3.228637 3.071961 1.772472 3.026425 23 H 3.304249 2.342300 1.774196 2.505354 4.120411 24 H 2.186982 1.767969 2.295201 4.270807 4.408076 25 H 3.688073 4.114604 4.719691 6.670333 5.927660 26 H 4.299438 4.790921 3.774107 5.917386 5.124535 27 H 5.094095 6.599132 5.607488 6.902461 5.078622 28 H 4.262774 5.999956 4.431052 5.002802 2.894177 29 H 1.080283 2.402591 3.929295 4.190755 3.969965 30 H 2.280740 3.857139 4.721709 5.778311 4.643409 21 22 23 24 25 21 H 0.000000 22 H 2.326910 0.000000 23 H 4.293033 2.450086 0.000000 24 H 4.683390 3.962369 2.774406 0.000000 25 H 6.248830 6.344423 5.575843 2.809887 0.000000 26 H 6.105792 6.259366 5.205374 3.029917 2.409552 27 H 5.969874 7.185510 7.137658 5.130105 3.826310 28 H 4.036007 5.522130 5.952178 4.823470 4.871530 29 H 3.034533 2.891634 3.787861 3.044373 4.397748 30 H 4.395708 5.081957 5.392259 3.254890 2.591683 26 27 28 29 30 26 H 0.000000 27 H 3.087541 0.000000 28 H 3.825842 2.403971 0.000000 29 H 5.321968 5.921559 5.071617 0.000000 30 H 3.952887 3.855453 4.029854 2.640453 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.307946 -1.275817 -0.307978 2 6 0 -1.084579 -0.748225 -0.989981 3 6 0 -0.510286 0.465892 -0.583554 4 6 0 -1.254261 1.533976 0.148912 5 6 0 -2.707644 1.116519 0.432055 6 6 0 -2.787501 -0.363688 0.834737 7 1 0 -3.122008 -1.403314 -1.051912 8 1 0 -0.732148 1.760425 1.101295 9 1 0 -3.134512 1.752303 1.228135 10 1 0 -3.822156 -0.626701 1.118407 11 6 0 1.435454 -1.561700 0.470972 12 6 0 2.251922 -0.484131 1.260876 13 6 0 2.938359 0.601392 0.392351 14 6 0 1.991911 1.330775 -0.614873 15 6 0 0.859922 0.399272 -0.831651 16 6 0 1.209377 -0.989877 -0.893375 17 1 0 1.996458 -2.510247 0.412400 18 1 0 1.562137 0.017540 1.965013 19 1 0 3.404497 1.348545 1.057303 20 1 0 1.644168 2.294592 -0.202756 21 1 0 2.538716 1.564377 -1.546196 22 1 0 3.758653 0.129489 -0.179683 23 1 0 3.019721 -0.989607 1.870811 24 1 0 0.502260 -1.784382 1.017551 25 1 0 -2.099333 -2.292387 0.085291 26 1 0 -2.164000 -0.535699 1.733261 27 1 0 -3.326766 1.289021 -0.469302 28 1 0 -1.234778 2.472991 -0.439617 29 1 0 1.814845 -1.378580 -1.699185 30 1 0 -0.814120 -1.254684 -1.911762 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7317533 0.6671445 0.5966362 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.5790698975 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= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\product opt TS pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000185 0.000008 0.000118 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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) = 0.903665094054E-01 A.U. after 13 cycles NFock= 12 Conv=0.97D-08 -V/T= 1.0021 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 -0.000039990 -0.000003871 -0.000037381 2 6 0.000047503 -0.000261295 0.000175246 3 6 -0.000337480 0.000260936 -0.000030935 4 6 0.000031549 -0.000009014 0.000028874 5 6 0.000003290 0.000006258 0.000009929 6 6 -0.000005676 0.000001727 -0.000017143 7 1 0.000001670 0.000015023 -0.000000200 8 1 0.000001367 -0.000023566 -0.000005002 9 1 -0.000002753 0.000005143 0.000001598 10 1 0.000002025 -0.000000582 0.000006744 11 6 -0.000055308 0.000057697 -0.000031978 12 6 -0.000010531 0.000018016 0.000000774 13 6 0.000012662 -0.000029757 0.000015574 14 6 -0.000017864 0.000005639 -0.000003658 15 6 0.000205094 0.000040709 -0.000121824 16 6 0.000138134 -0.000073359 -0.000009916 17 1 -0.000002506 0.000000608 0.000004915 18 1 0.000013850 0.000005346 0.000015277 19 1 -0.000016579 -0.000006853 0.000004726 20 1 0.000006471 -0.000003298 -0.000006437 21 1 0.000001456 0.000003412 -0.000007999 22 1 0.000017670 -0.000010260 0.000010717 23 1 0.000004178 0.000011600 -0.000020127 24 1 -0.000001360 -0.000005038 0.000002536 25 1 0.000002939 -0.000014397 0.000014412 26 1 0.000005949 0.000001503 -0.000002931 27 1 0.000002049 -0.000005909 -0.000002283 28 1 -0.000017922 0.000010774 -0.000017529 29 1 0.000049975 -0.000015704 0.000022434 30 1 -0.000039863 0.000018512 0.000001584 ------------------------------------------------------------------- Cartesian Forces: Max 0.000337480 RMS 0.000065968 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000226546 RMS 0.000028139 Search for a saddle point. Step number 22 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 19 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.03071 0.00015 0.00079 0.00229 0.00294 Eigenvalues --- 0.00747 0.00902 0.00945 0.01281 0.01469 Eigenvalues --- 0.01751 0.02198 0.02433 0.02560 0.02958 Eigenvalues --- 0.02987 0.03051 0.03060 0.03100 0.03112 Eigenvalues --- 0.03236 0.03400 0.03421 0.03600 0.03766 Eigenvalues --- 0.03839 0.04372 0.04410 0.04728 0.05057 Eigenvalues --- 0.05480 0.05557 0.05777 0.06462 0.06485 Eigenvalues --- 0.06530 0.06651 0.06705 0.07036 0.07073 Eigenvalues --- 0.07182 0.07304 0.07613 0.08432 0.09145 Eigenvalues --- 0.09191 0.09569 0.09584 0.10975 0.13474 Eigenvalues --- 0.13789 0.16079 0.16120 0.22189 0.23782 Eigenvalues --- 0.24206 0.24468 0.24901 0.25060 0.25290 Eigenvalues --- 0.25401 0.25406 0.25431 0.25432 0.25457 Eigenvalues --- 0.25466 0.25985 0.26050 0.26560 0.27317 Eigenvalues --- 0.27410 0.27545 0.31045 0.31357 0.32451 Eigenvalues --- 0.33868 0.34042 0.34583 0.34769 0.38382 Eigenvalues --- 0.39111 0.45425 0.45479 0.57729 Eigenvectors required to have negative eigenvalues: R6 D24 D23 D37 D20 1 0.61720 0.26954 0.19122 -0.17140 0.16350 A8 D33 D39 A62 D38 1 0.16090 0.14803 -0.14712 -0.13671 -0.13633 RFO step: Lambda0=6.410255595D-07 Lambda=-5.40460239D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01252292 RMS(Int)= 0.00012369 Iteration 2 RMS(Cart)= 0.00015693 RMS(Int)= 0.00001957 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001957 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82835 -0.00002 0.00000 0.00061 0.00061 2.82896 R2 2.90781 0.00002 0.00000 -0.00073 -0.00073 2.90708 R3 2.09784 0.00000 0.00000 0.00031 0.00031 2.09815 R4 2.09717 0.00001 0.00000 0.00029 0.00029 2.09746 R5 2.65173 0.00023 0.00000 -0.00006 -0.00005 2.65168 R6 4.36276 -0.00014 0.00000 -0.00096 -0.00096 4.36179 R7 2.05218 0.00000 0.00000 0.00005 0.00005 2.05224 R8 2.82247 -0.00001 0.00000 0.00077 0.00077 2.82325 R9 2.63443 -0.00021 0.00000 0.00056 0.00056 2.63499 R10 2.90721 0.00001 0.00000 -0.00037 -0.00037 2.90684 R11 2.09659 0.00000 0.00000 0.00029 0.00029 2.09687 R12 2.09453 0.00000 0.00000 -0.00017 -0.00017 2.09436 R13 2.90277 0.00002 0.00000 -0.00126 -0.00127 2.90150 R14 2.08742 0.00000 0.00000 -0.00004 -0.00004 2.08739 R15 2.09198 0.00000 0.00000 -0.00003 -0.00003 2.09195 R16 2.08740 0.00000 0.00000 -0.00003 -0.00003 2.08737 R17 2.09213 0.00000 0.00000 -0.00002 -0.00002 2.09211 R18 2.95893 -0.00001 0.00000 -0.00037 -0.00039 2.95854 R19 2.82799 0.00002 0.00000 0.00103 0.00102 2.82900 R20 2.08547 0.00000 0.00000 0.00041 0.00041 2.08588 R21 2.08657 0.00000 0.00000 -0.00019 -0.00019 2.08638 R22 2.92992 -0.00004 0.00000 -0.00001 -0.00001 2.92991 R23 2.09008 0.00000 0.00000 0.00035 0.00035 2.09043 R24 2.08474 0.00000 0.00000 -0.00052 -0.00052 2.08421 R25 2.95321 -0.00002 0.00000 0.00046 0.00047 2.95369 R26 2.08529 0.00000 0.00000 -0.00042 -0.00042 2.08487 R27 2.08966 0.00000 0.00000 -0.00011 -0.00011 2.08956 R28 2.80043 0.00000 0.00000 0.00022 0.00024 2.80067 R29 2.08702 0.00000 0.00000 -0.00021 -0.00021 2.08681 R30 2.08806 -0.00001 0.00000 -0.00027 -0.00027 2.08779 R31 2.70941 0.00008 0.00000 -0.00014 -0.00014 2.70927 R32 2.04144 -0.00001 0.00000 0.00005 0.00005 2.04149 A1 1.96511 -0.00001 0.00000 0.00198 0.00198 1.96710 A2 1.91188 -0.00001 0.00000 -0.00106 -0.00106 1.91082 A3 1.90787 0.00001 0.00000 -0.00083 -0.00083 1.90704 A4 1.91474 0.00000 0.00000 -0.00031 -0.00030 1.91443 A5 1.91602 0.00001 0.00000 -0.00008 -0.00008 1.91594 A6 1.84431 0.00000 0.00000 0.00017 0.00017 1.84448 A7 2.10312 0.00001 0.00000 -0.00107 -0.00108 2.10205 A8 2.42829 0.00000 0.00000 0.00262 0.00263 2.43091 A9 2.01081 0.00002 0.00000 0.00365 0.00365 2.01446 A10 1.23639 -0.00002 0.00000 0.00043 0.00043 1.23682 A11 2.15009 -0.00002 0.00000 -0.00182 -0.00183 2.14826 A12 1.30699 0.00000 0.00000 -0.00670 -0.00670 1.30029 A13 2.16146 -0.00004 0.00000 -0.00078 -0.00078 2.16068 A14 1.88532 -0.00001 0.00000 -0.00090 -0.00090 1.88442 A15 2.22816 0.00006 0.00000 0.00157 0.00157 2.22973 A16 1.94635 0.00001 0.00000 0.00101 0.00100 1.94735 A17 1.90977 -0.00001 0.00000 -0.00107 -0.00107 1.90870 A18 1.91419 0.00000 0.00000 0.00028 0.00028 1.91447 A19 1.91982 -0.00001 0.00000 0.00007 0.00008 1.91990 A20 1.92221 0.00000 0.00000 -0.00033 -0.00033 1.92187 A21 1.84898 0.00000 0.00000 -0.00002 -0.00002 1.84897 A22 1.93783 0.00002 0.00000 -0.00131 -0.00131 1.93651 A23 1.91935 -0.00001 0.00000 0.00065 0.00065 1.91999 A24 1.91369 0.00000 0.00000 -0.00007 -0.00007 1.91362 A25 1.92369 0.00000 0.00000 0.00048 0.00048 1.92417 A26 1.91190 -0.00001 0.00000 0.00024 0.00024 1.91214 A27 1.85561 0.00000 0.00000 0.00007 0.00007 1.85568 A28 1.93942 0.00002 0.00000 -0.00138 -0.00138 1.93804 A29 1.91929 -0.00001 0.00000 0.00070 0.00070 1.91999 A30 1.91250 0.00000 0.00000 0.00000 0.00000 1.91250 A31 1.92353 0.00000 0.00000 0.00058 0.00058 1.92410 A32 1.91049 -0.00001 0.00000 0.00025 0.00025 1.91074 A33 1.85678 0.00000 0.00000 -0.00008 -0.00008 1.85670 A34 1.85015 0.00002 0.00000 0.00024 0.00008 1.85023 A35 1.93180 -0.00001 0.00000 -0.00130 -0.00125 1.93055 A36 1.90685 0.00000 0.00000 0.00194 0.00198 1.90883 A37 1.93567 -0.00001 0.00000 -0.00282 -0.00278 1.93290 A38 1.98306 -0.00001 0.00000 0.00138 0.00142 1.98448 A39 1.85726 0.00000 0.00000 0.00055 0.00053 1.85779 A40 2.01539 -0.00001 0.00000 -0.00453 -0.00465 2.01074 A41 1.88401 0.00001 0.00000 -0.00001 0.00001 1.88402 A42 1.90339 0.00000 0.00000 0.00211 0.00216 1.90555 A43 1.89144 0.00000 0.00000 -0.00032 -0.00029 1.89115 A44 1.89903 0.00000 0.00000 0.00277 0.00281 1.90184 A45 1.86492 0.00000 0.00000 0.00025 0.00023 1.86514 A46 2.00389 0.00001 0.00000 -0.00414 -0.00419 1.99969 A47 1.90024 -0.00001 0.00000 0.00172 0.00174 1.90198 A48 1.89592 0.00000 0.00000 0.00049 0.00050 1.89641 A49 1.90519 -0.00001 0.00000 0.00137 0.00139 1.90658 A50 1.89128 0.00000 0.00000 0.00032 0.00032 1.89160 A51 1.86222 0.00000 0.00000 0.00053 0.00052 1.86274 A52 1.83747 0.00001 0.00000 -0.00311 -0.00316 1.83430 A53 1.93638 0.00000 0.00000 0.00041 0.00043 1.93682 A54 1.92006 0.00000 0.00000 0.00083 0.00083 1.92089 A55 1.94188 0.00000 0.00000 0.00057 0.00058 1.94246 A56 1.96883 0.00000 0.00000 0.00094 0.00097 1.96980 A57 1.86068 0.00000 0.00000 0.00039 0.00039 1.86106 A58 2.33882 0.00002 0.00000 -0.00169 -0.00167 2.33714 A59 1.86871 0.00000 0.00000 -0.00003 -0.00003 1.86868 A60 2.01433 -0.00001 0.00000 0.00054 0.00052 2.01485 A61 1.80108 0.00004 0.00000 -0.00034 -0.00034 1.80074 A62 1.22197 0.00003 0.00000 -0.00007 -0.00007 1.22190 A63 2.16923 -0.00006 0.00000 -0.00310 -0.00310 2.16613 A64 1.94743 -0.00003 0.00000 0.00104 0.00099 1.94842 A65 2.04642 0.00002 0.00000 0.00102 0.00103 2.04745 A66 2.11453 0.00000 0.00000 0.00055 0.00056 2.11509 D1 -0.01570 0.00001 0.00000 -0.00174 -0.00174 -0.01744 D2 1.65386 -0.00001 0.00000 -0.00046 -0.00047 1.65338 D3 -2.95472 0.00000 0.00000 -0.00548 -0.00548 -2.96020 D4 2.11990 0.00001 0.00000 -0.00154 -0.00153 2.11837 D5 -2.49372 -0.00002 0.00000 -0.00026 -0.00027 -2.49399 D6 -0.81912 -0.00001 0.00000 -0.00527 -0.00528 -0.82439 D7 -2.15008 0.00000 0.00000 -0.00239 -0.00238 -2.15246 D8 -0.48052 -0.00002 0.00000 -0.00111 -0.00112 -0.48164 D9 1.19408 -0.00001 0.00000 -0.00612 -0.00613 1.18796 D10 0.73298 -0.00001 0.00000 0.00099 0.00099 0.73397 D11 2.86754 -0.00001 0.00000 0.00127 0.00127 2.86881 D12 -1.38057 -0.00001 0.00000 0.00158 0.00158 -1.37899 D13 -1.40102 0.00000 0.00000 0.00121 0.00121 -1.39981 D14 0.73354 0.00000 0.00000 0.00149 0.00149 0.73503 D15 2.76862 0.00000 0.00000 0.00180 0.00180 2.77042 D16 2.86276 0.00000 0.00000 0.00123 0.00123 2.86398 D17 -1.28587 0.00000 0.00000 0.00151 0.00151 -1.28436 D18 0.74920 0.00000 0.00000 0.00182 0.00182 0.75102 D19 -0.39264 0.00000 0.00000 0.00475 0.00475 -0.38789 D20 2.62051 0.00000 0.00000 0.00402 0.00401 2.62452 D21 -2.77366 0.00001 0.00000 0.00160 0.00160 -2.77206 D22 0.23948 0.00001 0.00000 0.00087 0.00087 0.24035 D23 2.52969 0.00002 0.00000 0.00945 0.00945 2.53914 D24 -0.74035 0.00002 0.00000 0.00872 0.00871 -0.73164 D25 -0.34629 -0.00001 0.00000 0.00097 0.00094 -0.34535 D26 -2.23934 0.00003 0.00000 -0.00023 -0.00022 -2.23956 D27 2.04148 0.00000 0.00000 -0.00112 -0.00112 2.04036 D28 1.65750 -0.00003 0.00000 0.00021 0.00017 1.65767 D29 -0.23555 0.00001 0.00000 -0.00100 -0.00099 -0.23654 D30 -2.23791 -0.00001 0.00000 -0.00189 -0.00190 -2.23981 D31 -2.28765 -0.00004 0.00000 0.00256 0.00253 -2.28512 D32 2.10248 0.00000 0.00000 0.00135 0.00137 2.10386 D33 0.10012 -0.00002 0.00000 0.00046 0.00047 0.10059 D34 0.02797 0.00000 0.00000 -0.00582 -0.00583 0.02214 D35 2.15594 -0.00001 0.00000 -0.00580 -0.00580 2.15014 D36 -2.10606 -0.00002 0.00000 -0.00627 -0.00627 -2.11233 D37 -2.95913 0.00000 0.00000 -0.00471 -0.00471 -2.96384 D38 -0.83115 -0.00001 0.00000 -0.00468 -0.00468 -0.83583 D39 1.19002 -0.00002 0.00000 -0.00515 -0.00515 1.18487 D40 -3.12758 -0.00001 0.00000 0.00198 0.00201 -3.12557 D41 -0.38700 0.00000 0.00000 -0.00144 -0.00143 -0.38844 D42 -0.12080 -0.00001 0.00000 0.00098 0.00100 -0.11980 D43 2.61978 0.00000 0.00000 -0.00244 -0.00244 2.61734 D44 0.69621 0.00000 0.00000 0.00492 0.00493 0.70113 D45 2.82994 0.00000 0.00000 0.00509 0.00510 2.83503 D46 -1.41886 -0.00001 0.00000 0.00552 0.00552 -1.41334 D47 -1.42595 0.00001 0.00000 0.00555 0.00555 -1.42040 D48 0.70778 0.00001 0.00000 0.00572 0.00572 0.71350 D49 2.74217 0.00000 0.00000 0.00615 0.00615 2.74831 D50 2.82562 0.00001 0.00000 0.00573 0.00573 2.83135 D51 -1.32383 0.00001 0.00000 0.00590 0.00590 -1.31793 D52 0.71055 0.00000 0.00000 0.00632 0.00632 0.71687 D53 -1.09405 -0.00001 0.00000 -0.00171 -0.00170 -1.09575 D54 3.05703 -0.00001 0.00000 -0.00205 -0.00205 3.05498 D55 1.02068 0.00000 0.00000 -0.00244 -0.00243 1.01825 D56 3.05793 -0.00001 0.00000 -0.00197 -0.00197 3.05596 D57 0.92583 0.00000 0.00000 -0.00231 -0.00231 0.92351 D58 -1.11052 0.00000 0.00000 -0.00270 -0.00270 -1.11322 D59 1.02207 0.00000 0.00000 -0.00248 -0.00248 1.01959 D60 -1.11003 0.00000 0.00000 -0.00282 -0.00282 -1.11286 D61 3.13680 0.00001 0.00000 -0.00321 -0.00321 3.13359 D62 -0.29644 -0.00001 0.00000 -0.02936 -0.02936 -0.32580 D63 1.82269 0.00000 0.00000 -0.03283 -0.03284 1.78986 D64 -2.44047 0.00000 0.00000 -0.03143 -0.03142 -2.47189 D65 1.80386 0.00000 0.00000 -0.03333 -0.03334 1.77052 D66 -2.36019 0.00000 0.00000 -0.03680 -0.03682 -2.39701 D67 -0.34017 0.00000 0.00000 -0.03540 -0.03540 -0.37557 D68 -2.43974 -0.00001 0.00000 -0.03226 -0.03224 -2.47198 D69 -0.32061 -0.00001 0.00000 -0.03572 -0.03572 -0.35633 D70 1.69941 0.00000 0.00000 -0.03433 -0.03431 1.66511 D71 -2.01746 -0.00003 0.00000 0.02207 0.02208 -1.99538 D72 -0.73546 0.00001 0.00000 0.02200 0.02202 -0.71344 D73 1.81355 0.00000 0.00000 0.02608 0.02608 1.83963 D74 2.16795 -0.00003 0.00000 0.02505 0.02507 2.19302 D75 -2.83324 0.00002 0.00000 0.02499 0.02501 -2.80823 D76 -0.28423 0.00000 0.00000 0.02906 0.02907 -0.25516 D77 0.07680 -0.00002 0.00000 0.02543 0.02542 0.10222 D78 1.35880 0.00002 0.00000 0.02536 0.02536 1.38416 D79 -2.37537 0.00000 0.00000 0.02944 0.02942 -2.34595 D80 0.91414 0.00002 0.00000 0.02210 0.02208 0.93622 D81 3.05563 0.00001 0.00000 0.02230 0.02229 3.07792 D82 -1.20597 0.00001 0.00000 0.02413 0.02413 -1.18185 D83 -1.20098 0.00002 0.00000 0.02542 0.02542 -1.17556 D84 0.94051 0.00001 0.00000 0.02562 0.02563 0.96613 D85 2.96209 0.00001 0.00000 0.02745 0.02746 2.98955 D86 3.06049 0.00002 0.00000 0.02383 0.02380 3.08429 D87 -1.08121 0.00001 0.00000 0.02403 0.02401 -1.05720 D88 0.94037 0.00001 0.00000 0.02585 0.02585 0.96622 D89 -0.39865 -0.00001 0.00000 -0.00145 -0.00143 -0.40008 D90 1.70395 -0.00001 0.00000 -0.00242 -0.00241 1.70154 D91 -2.52465 -0.00001 0.00000 -0.00117 -0.00115 -2.52580 D92 -2.53747 0.00000 0.00000 -0.00182 -0.00182 -2.53929 D93 -0.43487 0.00000 0.00000 -0.00280 -0.00280 -0.43767 D94 1.61972 0.00000 0.00000 -0.00154 -0.00154 1.61818 D95 1.72399 -0.00001 0.00000 -0.00337 -0.00337 1.72063 D96 -2.45659 0.00000 0.00000 -0.00434 -0.00435 -2.46094 D97 -0.40200 0.00000 0.00000 -0.00309 -0.00309 -0.40509 D98 2.04977 0.00001 0.00000 -0.01234 -0.01233 2.03745 D99 -0.66593 0.00000 0.00000 -0.00855 -0.00853 -0.67445 D100 -0.04920 0.00001 0.00000 -0.01124 -0.01124 -0.06044 D101 -2.76490 -0.00001 0.00000 -0.00745 -0.00743 -2.77234 D102 -2.13937 0.00001 0.00000 -0.01280 -0.01281 -2.15218 D103 1.42811 0.00000 0.00000 -0.00902 -0.00901 1.41910 D104 0.23426 0.00002 0.00000 0.00097 0.00096 0.23522 D105 -1.45415 -0.00004 0.00000 0.00171 0.00169 -1.45246 D106 2.30640 -0.00003 0.00000 -0.00274 -0.00274 2.30366 D107 3.05976 0.00004 0.00000 -0.00229 -0.00231 3.05746 D108 1.37135 -0.00002 0.00000 -0.00155 -0.00158 1.36977 D109 -1.15128 -0.00001 0.00000 -0.00600 -0.00601 -1.15729 Item Value Threshold Converged? Maximum Force 0.000227 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.083972 0.001800 NO RMS Displacement 0.012538 0.001200 NO Predicted change in Energy=-2.471062D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.162176 -1.523879 0.301626 2 6 0 1.066941 -0.778287 0.998492 3 6 0 0.606838 0.446709 0.491848 4 6 0 1.407433 1.324870 -0.413642 5 6 0 2.775741 0.702719 -0.740483 6 6 0 2.650148 -0.810119 -0.970769 7 1 0 3.013697 -1.668586 0.999282 8 1 0 0.838770 1.504212 -1.349435 9 1 0 3.209445 1.190345 -1.631693 10 1 0 3.620415 -1.229812 -1.291016 11 6 0 -1.642900 -1.424519 -0.177524 12 6 0 -2.362054 -0.337727 -1.045148 13 6 0 -2.860726 0.906078 -0.265311 14 6 0 -1.765305 1.617040 0.593543 15 6 0 -0.736242 0.579878 0.842123 16 6 0 -1.239045 -0.739503 1.090859 17 1 0 -2.324183 -2.267090 0.032947 18 1 0 -1.653120 0.000612 -1.824017 19 1 0 -3.288846 1.629573 -0.979781 20 1 0 -1.340591 2.482386 0.054785 21 1 0 -2.210608 2.011656 1.524453 22 1 0 -3.683363 0.596536 0.405604 23 1 0 -3.216316 -0.798898 -1.568585 24 1 0 -0.793833 -1.843495 -0.745418 25 1 0 1.806315 -2.543905 0.046977 26 1 0 1.939527 -0.999815 -1.798236 27 1 0 3.479774 0.893625 0.092203 28 1 0 1.543353 2.319815 0.055303 29 1 0 -1.813613 -0.961067 1.978466 30 1 0 0.809943 -1.144663 1.987992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497020 0.000000 3 C 2.517633 1.403210 0.000000 4 C 3.032592 2.556038 1.493998 0.000000 5 C 2.533810 2.852615 2.507652 1.538234 0.000000 6 C 1.538363 2.526965 2.809623 2.532372 1.535410 7 H 1.110294 2.140675 3.244215 3.679295 2.950676 8 H 3.694150 3.282473 2.135984 1.109617 2.182905 9 H 3.493066 3.922208 3.440347 2.179218 1.104597 10 H 2.179323 3.459184 3.882135 3.491915 2.179733 11 C 3.836412 3.023883 3.001812 4.113323 4.936239 12 C 4.867177 4.016039 3.433950 4.167980 5.250932 13 C 5.608534 4.456552 3.578870 4.291221 5.660116 14 C 5.037429 3.731379 2.647088 3.341564 4.820447 15 C 3.621982 2.262859 1.394378 2.593704 3.854057 16 C 3.578608 2.308161 2.274467 3.678180 4.642448 17 H 4.555433 3.827340 4.020719 5.198709 5.952074 18 H 4.625896 3.996495 3.266442 3.620746 4.613222 19 H 6.426500 5.355766 4.329112 4.740084 6.139670 20 H 5.327332 4.161584 2.850874 3.018427 4.554542 21 H 5.754698 4.336213 3.384278 4.161504 5.630891 22 H 6.219107 4.980667 4.293682 5.207479 6.560855 23 H 5.740336 4.993656 4.518122 5.217599 6.232604 24 H 3.152212 2.763760 2.955966 3.872232 4.384642 25 H 1.109925 2.137630 3.252756 3.916464 3.478569 26 H 2.175692 2.938056 3.018770 2.757604 2.171800 27 H 2.761205 3.072200 2.934827 2.176338 1.107011 28 H 3.900974 3.273349 2.139196 1.108286 2.183358 29 H 4.351488 3.048171 3.170244 4.617665 5.587758 30 H 2.194577 1.085997 2.193665 3.496203 3.836894 6 7 8 9 10 6 C 0.000000 7 H 2.179503 0.000000 8 H 2.963209 4.507042 0.000000 9 H 2.179792 3.890223 2.407963 0.000000 10 H 1.104590 2.409584 3.900750 2.478330 0.000000 11 C 4.408740 4.809193 4.013668 5.700647 5.383332 12 C 5.034963 5.903353 3.705483 5.806948 6.053611 13 C 5.814872 6.537349 3.901200 6.228547 6.900673 14 C 5.275831 5.813675 3.251015 5.466432 6.376685 15 C 4.084888 4.375195 2.852715 4.696901 5.177424 16 C 4.402400 4.354009 3.912366 5.561086 5.433976 17 H 5.279601 5.457561 5.112531 6.733939 6.177951 18 H 4.461327 5.704071 2.948823 5.009690 5.441343 19 H 6.420579 7.383535 4.146031 6.545663 7.484039 20 H 5.274310 6.089537 2.770969 5.021594 6.340597 21 H 6.149431 6.411969 4.220833 6.325566 7.241189 22 H 6.632227 7.094634 4.934949 7.212072 7.717463 23 H 5.896856 6.794362 4.668626 6.726922 6.855919 24 H 3.602729 4.191879 3.773244 5.100579 4.489975 25 H 2.180338 1.769417 4.390143 4.327970 2.609219 26 H 1.107099 3.070375 2.771866 2.537170 1.770750 27 H 2.172771 2.757706 3.070186 1.770011 2.538122 28 H 3.474810 4.354348 1.770574 2.626313 4.327425 29 H 5.352190 4.976173 4.918095 6.549270 6.347472 30 H 3.500363 2.471553 4.260961 4.930720 4.319479 11 12 13 14 15 11 C 0.000000 12 C 1.565590 0.000000 13 C 2.631062 1.550442 0.000000 14 C 3.140160 2.619643 1.563025 0.000000 15 C 2.424731 2.654630 2.417903 1.482048 0.000000 16 C 1.497044 2.446447 2.678989 2.465272 1.433684 17 H 1.103798 2.210468 3.232001 3.963972 3.358803 18 H 2.177624 1.106208 2.169734 2.910330 2.878284 19 H 3.560931 2.175657 1.103267 2.190133 3.307111 20 H 3.925463 3.194726 2.213147 1.104294 2.145850 21 H 3.876379 3.485023 2.201866 1.104813 2.165483 22 H 2.930561 2.173335 1.105745 2.180756 2.979320 23 H 2.191368 1.102919 2.175295 3.552040 3.723347 24 H 1.104065 2.194651 3.473139 3.835605 2.897644 25 H 3.633251 4.840998 5.812158 5.510777 4.105469 26 H 3.954853 4.416911 5.387459 5.127798 4.077581 27 H 5.629239 6.077561 6.350584 5.318414 4.293671 28 H 4.922037 4.850332 4.636525 3.425027 2.973721 29 H 2.211837 3.135536 3.101163 2.926940 2.196933 30 H 3.283933 4.462360 4.770401 4.025344 2.584133 16 17 18 19 20 16 C 0.000000 17 H 2.151796 0.000000 18 H 3.035743 3.006845 0.000000 19 H 3.755230 4.140069 2.458017 0.000000 20 H 3.385902 4.850304 3.128381 2.365019 0.000000 21 H 2.949714 4.532677 3.945547 2.753139 1.771565 22 H 2.868669 3.191645 3.073796 1.772596 3.027884 23 H 3.314480 2.348701 1.774273 2.499884 4.113453 24 H 2.188361 1.768405 2.302712 4.282781 4.433115 25 H 3.690498 4.139788 4.684323 6.665794 5.930149 26 H 4.303249 4.810244 3.729428 5.909267 5.130163 27 H 5.092316 6.609051 5.551214 6.892387 5.075577 28 H 4.263044 5.999836 4.373555 4.989788 2.888523 29 H 1.080308 2.398213 3.925489 4.199875 3.972614 30 H 2.273182 3.860673 4.680785 5.770973 4.638703 21 22 23 24 25 21 H 0.000000 22 H 2.328818 0.000000 23 H 4.298552 2.462274 0.000000 24 H 4.692734 3.953224 2.763550 0.000000 25 H 6.250739 6.334631 5.557150 2.806997 0.000000 26 H 6.110060 6.246770 5.164864 3.048193 2.409724 27 H 5.973423 7.176142 7.103554 5.143652 3.823496 28 H 4.042968 5.514613 5.917587 4.841150 4.870830 29 H 3.033284 2.897583 3.817781 3.039436 4.397716 30 H 4.393284 5.072034 5.383267 3.245303 2.591944 26 27 28 29 30 26 H 0.000000 27 H 3.087270 0.000000 28 H 3.822630 2.405225 0.000000 29 H 5.324569 5.917585 5.072668 0.000000 30 H 3.953791 3.857024 4.034326 2.629989 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.306551 -1.274157 -0.304206 2 6 0 -1.080832 -0.753012 -0.987646 3 6 0 -0.505717 0.462443 -0.586508 4 6 0 -1.249337 1.532607 0.144116 5 6 0 -2.704358 1.119765 0.424546 6 6 0 -2.786683 -0.357679 0.834259 7 1 0 -3.119666 -1.402510 -1.049271 8 1 0 -0.728109 1.757401 1.097551 9 1 0 -3.133170 1.760323 1.215709 10 1 0 -3.821796 -0.618420 1.118288 11 6 0 1.438782 -1.563201 0.474887 12 6 0 2.228080 -0.470066 1.270586 13 6 0 2.931950 0.601790 0.399058 14 6 0 1.996447 1.325542 -0.622736 15 6 0 0.864264 0.393462 -0.836874 16 6 0 1.212490 -0.996195 -0.892021 17 1 0 2.021159 -2.499163 0.418462 18 1 0 1.515762 0.041838 1.944570 19 1 0 3.397904 1.352209 1.060085 20 1 0 1.648344 2.294120 -0.222551 21 1 0 2.550744 1.548239 -1.552130 22 1 0 3.753023 0.118177 -0.161862 23 1 0 2.979429 -0.960490 1.911981 24 1 0 0.506723 -1.807090 1.014092 25 1 0 -2.100503 -2.289904 0.092953 26 1 0 -2.164090 -0.526482 1.734010 27 1 0 -3.319920 1.288350 -0.479963 28 1 0 -1.226193 2.471621 -0.444115 29 1 0 1.814019 -1.390597 -1.698044 30 1 0 -0.804862 -1.265419 -1.904525 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7301836 0.6687175 0.5984040 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.7449616896 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= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\product opt TS pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002464 0.001037 0.000215 Ang= 0.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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) = 0.903828063694E-01 A.U. after 15 cycles NFock= 14 Conv=0.44D-08 -V/T= 1.0021 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 -0.000251498 -0.000449757 0.000532138 2 6 0.000286356 0.000108449 -0.000305030 3 6 -0.000026532 -0.000020844 -0.000096572 4 6 -0.000356201 0.000161529 0.000189402 5 6 -0.000013916 0.000251556 0.000027930 6 6 -0.000095210 -0.000173883 -0.000070986 7 1 -0.000026209 -0.000014292 -0.000030738 8 1 0.000048619 -0.000011393 0.000024565 9 1 -0.000030326 0.000047208 -0.000001582 10 1 0.000008041 -0.000036431 0.000037598 11 6 -0.000098381 0.000138065 -0.000028555 12 6 0.000048974 0.000005551 0.000049729 13 6 -0.000043642 -0.000004735 -0.000042143 14 6 -0.000011734 -0.000020824 -0.000089621 15 6 0.000267131 0.000259286 -0.000054530 16 6 -0.000036256 -0.000173721 0.000046328 17 1 0.000077826 -0.000069255 -0.000031561 18 1 -0.000065638 -0.000034700 -0.000068645 19 1 0.000033595 0.000005083 -0.000020295 20 1 -0.000009923 0.000017776 -0.000002661 21 1 0.000005379 -0.000020101 -0.000000061 22 1 -0.000039277 0.000017458 -0.000036614 23 1 -0.000044218 -0.000014002 0.000085373 24 1 -0.000077996 0.000092555 -0.000014622 25 1 0.000051343 0.000014046 0.000025971 26 1 0.000006250 -0.000023977 -0.000057777 27 1 0.000051906 0.000030016 0.000006862 28 1 -0.000049927 0.000042048 0.000020780 29 1 -0.000045515 0.000059599 -0.000120217 30 1 0.000436979 -0.000182308 0.000025533 ------------------------------------------------------------------- Cartesian Forces: Max 0.000532138 RMS 0.000132873 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000444678 RMS 0.000089359 Search for a saddle point. Step number 23 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.03068 0.00081 0.00106 0.00188 0.00259 Eigenvalues --- 0.00712 0.00902 0.00943 0.01278 0.01468 Eigenvalues --- 0.01756 0.02204 0.02434 0.02564 0.02955 Eigenvalues --- 0.02988 0.03051 0.03060 0.03100 0.03113 Eigenvalues --- 0.03230 0.03401 0.03421 0.03608 0.03768 Eigenvalues --- 0.03845 0.04381 0.04411 0.04728 0.05065 Eigenvalues --- 0.05492 0.05590 0.05813 0.06462 0.06489 Eigenvalues --- 0.06533 0.06651 0.06707 0.07036 0.07073 Eigenvalues --- 0.07183 0.07305 0.07615 0.08440 0.09147 Eigenvalues --- 0.09192 0.09570 0.09584 0.11009 0.13486 Eigenvalues --- 0.13790 0.16094 0.16130 0.22261 0.23790 Eigenvalues --- 0.24205 0.24470 0.24919 0.25067 0.25296 Eigenvalues --- 0.25401 0.25406 0.25431 0.25432 0.25457 Eigenvalues --- 0.25466 0.25988 0.26054 0.26562 0.27325 Eigenvalues --- 0.27412 0.27550 0.31048 0.31361 0.32440 Eigenvalues --- 0.33880 0.34050 0.34586 0.34771 0.38384 Eigenvalues --- 0.39113 0.45424 0.45484 0.57713 Eigenvectors required to have negative eigenvalues: R6 D24 D23 D37 D20 1 0.61169 0.27546 0.20246 -0.18464 0.17315 A8 D39 D38 D33 A62 1 0.16546 -0.16503 -0.15417 0.13681 -0.13527 RFO step: Lambda0=2.985060318D-08 Lambda=-3.39635155D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01133932 RMS(Int)= 0.00009496 Iteration 2 RMS(Cart)= 0.00012174 RMS(Int)= 0.00001481 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001481 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82896 -0.00031 0.00000 -0.00069 -0.00069 2.82827 R2 2.90708 0.00019 0.00000 0.00080 0.00080 2.90789 R3 2.09815 -0.00004 0.00000 -0.00022 -0.00022 2.09793 R4 2.09746 -0.00004 0.00000 -0.00037 -0.00037 2.09709 R5 2.65168 0.00024 0.00000 0.00029 0.00030 2.65199 R6 4.36179 0.00026 0.00000 0.00269 0.00269 4.36448 R7 2.05224 -0.00002 0.00000 -0.00003 -0.00003 2.05220 R8 2.82325 -0.00034 0.00000 -0.00073 -0.00073 2.82252 R9 2.63499 -0.00025 0.00000 -0.00068 -0.00068 2.63431 R10 2.90684 0.00006 0.00000 0.00032 0.00032 2.90716 R11 2.09687 -0.00005 0.00000 -0.00020 -0.00020 2.09667 R12 2.09436 0.00004 0.00000 0.00008 0.00008 2.09444 R13 2.90150 0.00044 0.00000 0.00137 0.00137 2.90288 R14 2.08739 0.00001 0.00000 -0.00001 -0.00001 2.08738 R15 2.09195 0.00004 0.00000 0.00003 0.00003 2.09198 R16 2.08737 0.00001 0.00000 -0.00002 -0.00002 2.08735 R17 2.09211 0.00004 0.00000 0.00000 0.00000 2.09211 R18 2.95854 -0.00003 0.00000 0.00032 0.00031 2.95885 R19 2.82900 0.00005 0.00000 -0.00086 -0.00087 2.82813 R20 2.08588 0.00000 0.00000 -0.00034 -0.00034 2.08553 R21 2.08638 -0.00009 0.00000 0.00015 0.00015 2.08653 R22 2.92991 -0.00005 0.00000 -0.00011 -0.00011 2.92980 R23 2.09043 0.00000 0.00000 -0.00030 -0.00030 2.09013 R24 2.08421 0.00000 0.00000 0.00043 0.00043 2.08465 R25 2.95369 0.00005 0.00000 -0.00049 -0.00047 2.95322 R26 2.08487 0.00000 0.00000 0.00033 0.00033 2.08520 R27 2.08956 0.00000 0.00000 0.00011 0.00011 2.08967 R28 2.80067 0.00009 0.00000 -0.00011 -0.00010 2.80056 R29 2.08681 0.00001 0.00000 0.00021 0.00021 2.08703 R30 2.08779 -0.00001 0.00000 0.00020 0.00020 2.08800 R31 2.70927 0.00007 0.00000 0.00023 0.00023 2.70950 R32 2.04149 -0.00009 0.00000 -0.00013 -0.00013 2.04135 A1 1.96710 -0.00028 0.00000 -0.00218 -0.00218 1.96492 A2 1.91082 0.00005 0.00000 0.00074 0.00074 1.91156 A3 1.90704 0.00014 0.00000 0.00122 0.00122 1.90827 A4 1.91443 0.00010 0.00000 0.00005 0.00005 1.91449 A5 1.91594 0.00006 0.00000 0.00045 0.00045 1.91639 A6 1.84448 -0.00006 0.00000 -0.00015 -0.00015 1.84433 A7 2.10205 0.00022 0.00000 0.00137 0.00136 2.10341 A8 2.43091 -0.00003 0.00000 -0.00134 -0.00133 2.42958 A9 2.01446 -0.00034 0.00000 -0.00365 -0.00365 2.01081 A10 1.23682 -0.00018 0.00000 -0.00101 -0.00101 1.23580 A11 2.14826 0.00012 0.00000 0.00165 0.00165 2.14991 A12 1.30029 0.00031 0.00000 0.00571 0.00571 1.30600 A13 2.16068 0.00017 0.00000 0.00062 0.00062 2.16130 A14 1.88442 0.00019 0.00000 0.00130 0.00130 1.88571 A15 2.22973 -0.00036 0.00000 -0.00180 -0.00180 2.22793 A16 1.94735 -0.00018 0.00000 -0.00111 -0.00111 1.94624 A17 1.90870 0.00004 0.00000 0.00073 0.00073 1.90943 A18 1.91447 0.00007 0.00000 0.00008 0.00008 1.91455 A19 1.91990 0.00005 0.00000 -0.00033 -0.00033 1.91956 A20 1.92187 0.00007 0.00000 0.00070 0.00070 1.92258 A21 1.84897 -0.00003 0.00000 0.00000 0.00000 1.84896 A22 1.93651 0.00002 0.00000 0.00077 0.00077 1.93728 A23 1.91999 -0.00007 0.00000 -0.00051 -0.00051 1.91949 A24 1.91362 0.00003 0.00000 0.00017 0.00017 1.91379 A25 1.92417 0.00006 0.00000 -0.00022 -0.00022 1.92396 A26 1.91214 -0.00004 0.00000 -0.00020 -0.00019 1.91195 A27 1.85568 0.00000 0.00000 -0.00005 -0.00005 1.85563 A28 1.93804 0.00007 0.00000 0.00090 0.00090 1.93894 A29 1.91999 -0.00009 0.00000 -0.00058 -0.00058 1.91941 A30 1.91250 0.00002 0.00000 0.00007 0.00007 1.91257 A31 1.92410 0.00003 0.00000 -0.00033 -0.00033 1.92377 A32 1.91074 -0.00005 0.00000 -0.00022 -0.00022 1.91052 A33 1.85670 0.00001 0.00000 0.00012 0.00012 1.85682 A34 1.85023 0.00006 0.00000 0.00004 -0.00008 1.85015 A35 1.93055 -0.00001 0.00000 0.00115 0.00119 1.93174 A36 1.90883 -0.00005 0.00000 -0.00176 -0.00173 1.90710 A37 1.93290 -0.00003 0.00000 0.00234 0.00237 1.93527 A38 1.98448 0.00002 0.00000 -0.00124 -0.00121 1.98327 A39 1.85779 -0.00001 0.00000 -0.00051 -0.00053 1.85726 A40 2.01074 0.00003 0.00000 0.00374 0.00365 2.01438 A41 1.88402 -0.00001 0.00000 0.00001 0.00002 1.88404 A42 1.90555 0.00000 0.00000 -0.00175 -0.00171 1.90384 A43 1.89115 0.00001 0.00000 0.00027 0.00030 1.89144 A44 1.90184 -0.00003 0.00000 -0.00229 -0.00226 1.89958 A45 1.86514 0.00000 0.00000 -0.00019 -0.00020 1.86494 A46 1.99969 -0.00001 0.00000 0.00320 0.00317 2.00286 A47 1.90198 -0.00001 0.00000 -0.00130 -0.00128 1.90070 A48 1.89641 0.00000 0.00000 -0.00041 -0.00041 1.89601 A49 1.90658 0.00003 0.00000 -0.00100 -0.00098 1.90560 A50 1.89160 -0.00001 0.00000 -0.00027 -0.00027 1.89134 A51 1.86274 -0.00001 0.00000 -0.00045 -0.00046 1.86228 A52 1.83430 0.00005 0.00000 0.00280 0.00276 1.83706 A53 1.93682 0.00001 0.00000 -0.00038 -0.00036 1.93646 A54 1.92089 -0.00004 0.00000 -0.00070 -0.00070 1.92019 A55 1.94246 -0.00001 0.00000 -0.00070 -0.00070 1.94177 A56 1.96980 -0.00002 0.00000 -0.00074 -0.00072 1.96907 A57 1.86106 0.00001 0.00000 -0.00030 -0.00031 1.86075 A58 2.33714 0.00003 0.00000 0.00152 0.00153 2.33868 A59 1.86868 -0.00003 0.00000 0.00003 0.00003 1.86871 A60 2.01485 -0.00001 0.00000 -0.00045 -0.00047 2.01438 A61 1.80074 0.00009 0.00000 0.00104 0.00104 1.80178 A62 1.22190 0.00002 0.00000 -0.00020 -0.00020 1.22171 A63 2.16613 -0.00001 0.00000 0.00192 0.00192 2.16805 A64 1.94842 -0.00002 0.00000 -0.00115 -0.00118 1.94724 A65 2.04745 -0.00006 0.00000 -0.00071 -0.00070 2.04674 A66 2.11509 0.00001 0.00000 -0.00027 -0.00026 2.11483 D1 -0.01744 0.00000 0.00000 0.00056 0.00056 -0.01688 D2 1.65338 -0.00007 0.00000 -0.00042 -0.00043 1.65296 D3 -2.96020 0.00001 0.00000 0.00374 0.00373 -2.95647 D4 2.11837 -0.00002 0.00000 -0.00033 -0.00033 2.11804 D5 -2.49399 -0.00009 0.00000 -0.00131 -0.00131 -2.49530 D6 -0.82439 -0.00001 0.00000 0.00285 0.00284 -0.82155 D7 -2.15246 0.00001 0.00000 0.00058 0.00058 -2.15188 D8 -0.48164 -0.00005 0.00000 -0.00040 -0.00040 -0.48204 D9 1.18796 0.00002 0.00000 0.00376 0.00376 1.19171 D10 0.73397 -0.00006 0.00000 0.00004 0.00004 0.73401 D11 2.86881 -0.00003 0.00000 -0.00017 -0.00017 2.86864 D12 -1.37899 -0.00006 0.00000 -0.00032 -0.00032 -1.37931 D13 -1.39981 -0.00002 0.00000 0.00054 0.00054 -1.39926 D14 0.73503 0.00002 0.00000 0.00033 0.00033 0.73537 D15 2.77042 -0.00001 0.00000 0.00019 0.00018 2.77060 D16 2.86398 -0.00004 0.00000 0.00044 0.00044 2.86442 D17 -1.28436 0.00000 0.00000 0.00023 0.00023 -1.28414 D18 0.75102 -0.00003 0.00000 0.00008 0.00008 0.75110 D19 -0.38789 -0.00006 0.00000 -0.00275 -0.00275 -0.39064 D20 2.62452 -0.00009 0.00000 -0.00200 -0.00200 2.62252 D21 -2.77206 0.00004 0.00000 -0.00086 -0.00086 -2.77292 D22 0.24035 0.00002 0.00000 -0.00011 -0.00011 0.24024 D23 2.53914 -0.00012 0.00000 -0.00680 -0.00681 2.53233 D24 -0.73164 -0.00015 0.00000 -0.00605 -0.00606 -0.73770 D25 -0.34535 -0.00014 0.00000 -0.00207 -0.00210 -0.34745 D26 -2.23956 -0.00009 0.00000 -0.00050 -0.00049 -2.24005 D27 2.04036 -0.00012 0.00000 0.00011 0.00011 2.04047 D28 1.65767 -0.00001 0.00000 -0.00130 -0.00134 1.65633 D29 -0.23654 0.00003 0.00000 0.00027 0.00027 -0.23627 D30 -2.23981 0.00000 0.00000 0.00088 0.00087 -2.23894 D31 -2.28512 0.00004 0.00000 -0.00275 -0.00277 -2.28789 D32 2.10386 0.00008 0.00000 -0.00117 -0.00116 2.10270 D33 0.10059 0.00006 0.00000 -0.00056 -0.00056 0.10003 D34 0.02214 -0.00001 0.00000 0.00340 0.00340 0.02554 D35 2.15014 -0.00005 0.00000 0.00274 0.00274 2.15288 D36 -2.11233 -0.00003 0.00000 0.00320 0.00320 -2.10914 D37 -2.96384 -0.00003 0.00000 0.00221 0.00221 -2.96163 D38 -0.83583 -0.00007 0.00000 0.00155 0.00155 -0.83428 D39 1.18487 -0.00005 0.00000 0.00201 0.00201 1.18688 D40 -3.12557 0.00002 0.00000 -0.00311 -0.00310 -3.12867 D41 -0.38844 -0.00001 0.00000 0.00010 0.00010 -0.38833 D42 -0.11980 0.00004 0.00000 -0.00208 -0.00206 -0.12186 D43 2.61734 0.00001 0.00000 0.00114 0.00114 2.61848 D44 0.70113 -0.00007 0.00000 -0.00282 -0.00282 0.69831 D45 2.83503 -0.00002 0.00000 -0.00292 -0.00292 2.83211 D46 -1.41334 -0.00005 0.00000 -0.00319 -0.00318 -1.41653 D47 -1.42040 -0.00003 0.00000 -0.00276 -0.00276 -1.42316 D48 0.71350 0.00002 0.00000 -0.00287 -0.00287 0.71064 D49 2.74831 -0.00001 0.00000 -0.00313 -0.00313 2.74518 D50 2.83135 -0.00006 0.00000 -0.00298 -0.00298 2.82837 D51 -1.31793 -0.00001 0.00000 -0.00308 -0.00308 -1.32102 D52 0.71687 -0.00004 0.00000 -0.00335 -0.00335 0.71353 D53 -1.09575 -0.00005 0.00000 0.00013 0.00013 -1.09562 D54 3.05498 -0.00002 0.00000 0.00048 0.00048 3.05546 D55 1.01825 -0.00001 0.00000 0.00066 0.00066 1.01891 D56 3.05596 -0.00002 0.00000 0.00040 0.00040 3.05637 D57 0.92351 0.00001 0.00000 0.00075 0.00075 0.92427 D58 -1.11322 0.00002 0.00000 0.00093 0.00093 -1.11229 D59 1.01959 -0.00003 0.00000 0.00071 0.00071 1.02030 D60 -1.11286 0.00001 0.00000 0.00106 0.00106 -1.11180 D61 3.13359 0.00001 0.00000 0.00124 0.00124 3.13483 D62 -0.32580 0.00002 0.00000 0.02542 0.02542 -0.30037 D63 1.78986 0.00004 0.00000 0.02826 0.02825 1.81811 D64 -2.47189 0.00004 0.00000 0.02712 0.02713 -2.44477 D65 1.77052 0.00002 0.00000 0.02890 0.02889 1.79941 D66 -2.39701 0.00005 0.00000 0.03174 0.03172 -2.36529 D67 -0.37557 0.00004 0.00000 0.03060 0.03059 -0.34498 D68 -2.47198 -0.00002 0.00000 0.02789 0.02791 -2.44408 D69 -0.35633 0.00001 0.00000 0.03073 0.03074 -0.32559 D70 1.66511 0.00000 0.00000 0.02959 0.02961 1.69472 D71 -1.99538 -0.00004 0.00000 -0.01983 -0.01981 -2.01519 D72 -0.71344 0.00001 0.00000 -0.01983 -0.01982 -0.73326 D73 1.83963 -0.00007 0.00000 -0.02313 -0.02314 1.81650 D74 2.19302 -0.00005 0.00000 -0.02253 -0.02251 2.17051 D75 -2.80823 0.00000 0.00000 -0.02253 -0.02252 -2.83075 D76 -0.25516 -0.00009 0.00000 -0.02584 -0.02583 -0.28099 D77 0.10222 -0.00005 0.00000 -0.02271 -0.02272 0.07950 D78 1.38416 0.00001 0.00000 -0.02272 -0.02272 1.36143 D79 -2.34595 -0.00008 0.00000 -0.02602 -0.02604 -2.37199 D80 0.93622 -0.00005 0.00000 -0.01748 -0.01750 0.91872 D81 3.07792 -0.00002 0.00000 -0.01753 -0.01754 3.06038 D82 -1.18185 -0.00003 0.00000 -0.01899 -0.01899 -1.20084 D83 -1.17556 -0.00006 0.00000 -0.02020 -0.02020 -1.19577 D84 0.96613 -0.00003 0.00000 -0.02025 -0.02024 0.94589 D85 2.98955 -0.00004 0.00000 -0.02171 -0.02170 2.96786 D86 3.08429 -0.00005 0.00000 -0.01890 -0.01892 3.06538 D87 -1.05720 -0.00003 0.00000 -0.01895 -0.01895 -1.07615 D88 0.96622 -0.00003 0.00000 -0.02041 -0.02041 0.94581 D89 -0.40008 0.00000 0.00000 -0.00097 -0.00096 -0.40104 D90 1.70154 0.00002 0.00000 -0.00033 -0.00033 1.70121 D91 -2.52580 0.00001 0.00000 -0.00138 -0.00136 -2.52716 D92 -2.53929 -0.00001 0.00000 -0.00077 -0.00077 -2.54006 D93 -0.43767 0.00002 0.00000 -0.00013 -0.00013 -0.43780 D94 1.61818 0.00001 0.00000 -0.00118 -0.00117 1.61701 D95 1.72063 -0.00001 0.00000 0.00045 0.00045 1.72107 D96 -2.46094 0.00001 0.00000 0.00109 0.00108 -2.45986 D97 -0.40509 0.00000 0.00000 0.00004 0.00004 -0.40505 D98 2.03745 0.00003 0.00000 0.01242 0.01242 2.04987 D99 -0.67445 0.00006 0.00000 0.00888 0.00889 -0.66556 D100 -0.06044 -0.00001 0.00000 0.01155 0.01155 -0.04888 D101 -2.77234 0.00002 0.00000 0.00801 0.00802 -2.76432 D102 -2.15218 0.00000 0.00000 0.01295 0.01294 -2.13924 D103 1.41910 0.00003 0.00000 0.00941 0.00941 1.42851 D104 0.23522 0.00000 0.00000 -0.00026 -0.00027 0.23496 D105 -1.45246 -0.00012 0.00000 -0.00173 -0.00174 -1.45420 D106 2.30366 0.00000 0.00000 0.00191 0.00191 2.30557 D107 3.05746 -0.00001 0.00000 0.00277 0.00277 3.06022 D108 1.36977 -0.00013 0.00000 0.00131 0.00129 1.37106 D109 -1.15729 -0.00001 0.00000 0.00495 0.00494 -1.15235 Item Value Threshold Converged? Maximum Force 0.000445 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.076491 0.001800 NO RMS Displacement 0.011333 0.001200 NO Predicted change in Energy=-1.725175D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.165095 -1.525983 0.305624 2 6 0 1.069200 -0.778888 0.999050 3 6 0 0.609690 0.446014 0.491197 4 6 0 1.411910 1.325844 -0.410594 5 6 0 2.780160 0.702400 -0.735996 6 6 0 2.654665 -0.811210 -0.966102 7 1 0 3.015527 -1.670429 1.004473 8 1 0 0.845718 1.507746 -1.347264 9 1 0 3.214551 1.189581 -1.627111 10 1 0 3.625498 -1.230787 -1.284744 11 6 0 -1.639475 -1.422270 -0.186579 12 6 0 -2.381686 -0.341139 -1.042069 13 6 0 -2.866151 0.907672 -0.261394 14 6 0 -1.762710 1.617347 0.587749 15 6 0 -0.734302 0.579613 0.836332 16 6 0 -1.238507 -0.739664 1.083475 17 1 0 -2.303588 -2.279138 0.020062 18 1 0 -1.693597 -0.007456 -1.841154 19 1 0 -3.295565 1.631180 -0.975340 20 1 0 -1.338343 2.479140 0.042825 21 1 0 -2.201473 2.017685 1.519448 22 1 0 -3.686060 0.604789 0.415967 23 1 0 -3.248109 -0.807960 -1.540390 24 1 0 -0.786401 -1.820702 -0.763337 25 1 0 1.810126 -2.546000 0.050544 26 1 0 1.945363 -1.000833 -1.794715 27 1 0 3.483853 0.893312 0.096996 28 1 0 1.547495 2.319654 0.060948 29 1 0 -1.817885 -0.960174 1.968128 30 1 0 0.814773 -1.144657 1.989419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496656 0.000000 3 C 2.518431 1.403370 0.000000 4 C 3.035321 2.556256 1.493615 0.000000 5 C 2.535541 2.851664 2.506527 1.538401 0.000000 6 C 1.538787 2.525187 2.808247 2.533777 1.536136 7 H 1.110175 2.140810 3.245125 3.681257 2.952110 8 H 3.698149 3.283874 2.136100 1.109510 2.182727 9 H 3.494440 3.920985 3.438812 2.178990 1.104593 10 H 2.179263 3.457541 3.880815 3.492918 2.180123 11 C 3.837678 3.025984 3.001434 4.112573 4.934497 12 C 4.888083 4.033163 3.452368 4.191535 5.275160 13 C 5.617617 4.463204 3.586222 4.301038 5.669939 14 C 5.038628 3.732402 2.647570 3.340639 4.819450 15 C 3.622388 2.263763 1.394016 2.591893 3.852108 16 C 3.578807 2.309583 2.274303 3.677400 4.641089 17 H 4.540696 3.819014 4.016915 5.194832 5.941859 18 H 4.669485 4.036696 3.309173 3.669927 4.662593 19 H 6.436409 5.362632 4.336631 4.751051 6.150964 20 H 5.327678 4.162376 2.851223 3.016549 4.552520 21 H 5.753075 4.334621 3.380842 4.154545 5.624382 22 H 6.228032 4.986687 4.299342 5.214635 6.568756 23 H 5.764209 5.008868 4.536784 5.248365 6.266440 24 H 3.152914 2.763085 2.942945 3.854575 4.368885 25 H 1.109731 2.138064 3.253823 3.919489 3.480189 26 H 2.176118 2.936332 3.017082 2.759309 2.172274 27 H 2.763266 3.072541 2.935351 2.176621 1.107026 28 H 3.902592 3.272578 2.138954 1.108330 2.184054 29 H 4.352952 3.050776 3.170458 4.616900 5.587348 30 H 2.191791 1.085979 2.194758 3.495713 3.834353 6 7 8 9 10 6 C 0.000000 7 H 2.179827 0.000000 8 H 2.965658 4.509938 0.000000 9 H 2.180268 3.891594 2.406432 0.000000 10 H 1.104579 2.409536 3.902646 2.478765 0.000000 11 C 4.406891 4.811365 4.013523 5.697233 5.381688 12 C 5.058811 5.923281 3.731978 5.831231 6.077551 13 C 5.824995 6.545469 3.913716 6.238557 6.910988 14 C 5.274992 5.815040 3.249643 5.464587 6.375804 15 C 4.082677 4.376321 2.850611 4.694044 5.175362 16 C 4.400303 4.355384 3.911948 5.558686 5.432145 17 H 5.264181 5.443581 5.111575 6.722726 6.160813 18 H 4.507673 5.747950 2.997980 5.056543 5.486247 19 H 6.431997 7.392575 4.159783 6.557548 7.495846 20 H 5.271475 6.090967 2.765154 5.018017 6.337643 21 H 6.145135 6.409718 4.214671 6.318221 7.236688 22 H 6.642286 7.101706 4.945839 7.220428 7.727913 23 H 5.930646 6.815667 4.707357 6.764885 6.891343 24 H 3.591813 4.195521 3.752779 5.080898 4.481598 25 H 2.180897 1.769067 4.395088 4.329145 2.609282 26 H 1.107097 3.070678 2.775320 2.537093 1.770819 27 H 2.173276 2.759640 3.069719 1.769985 2.537926 28 H 3.476056 4.355011 1.770522 2.627867 4.328350 29 H 5.351224 4.979454 4.917034 6.547717 6.347032 30 H 3.497356 2.467768 4.262588 4.928174 4.315987 11 12 13 14 15 11 C 0.000000 12 C 1.565754 0.000000 13 C 2.634191 1.550383 0.000000 14 C 3.139115 2.622042 1.562774 0.000000 15 C 2.423473 2.662715 2.420207 1.481995 0.000000 16 C 1.496584 2.446144 2.677987 2.464962 1.433804 17 H 1.103616 2.211348 3.248300 3.974596 3.361757 18 H 2.177670 1.106051 2.169788 2.923068 2.904105 19 H 3.562069 2.174780 1.103440 2.189311 3.308779 20 H 3.919734 3.196801 2.212749 1.104408 2.145395 21 H 3.880679 3.486818 2.201210 1.104920 2.165015 22 H 2.942880 2.173025 1.105806 2.180380 2.981647 23 H 2.190408 1.103147 2.173733 3.552112 3.727384 24 H 1.104143 2.193566 3.467179 3.820836 2.884990 25 H 3.635758 4.860710 5.821745 5.512458 4.106218 26 H 3.951553 4.441287 5.398530 5.126481 4.074411 27 H 5.629461 6.101303 6.360126 5.318974 4.293932 28 H 4.921387 4.871851 4.645199 3.424648 2.972467 29 H 2.210911 3.124478 3.091679 2.924398 2.196829 30 H 3.291712 4.478047 4.777804 4.029487 2.588890 16 17 18 19 20 16 C 0.000000 17 H 2.152957 0.000000 18 H 3.049047 2.999459 0.000000 19 H 3.753813 4.155169 2.449707 0.000000 20 H 3.384320 4.855247 3.139863 2.363560 0.000000 21 H 2.953024 4.552063 3.956360 2.751434 1.771539 22 H 2.871174 3.222577 3.072352 1.772483 3.027244 23 H 3.305727 2.343394 1.774197 2.504184 4.118107 24 H 2.187180 1.767974 2.296204 4.272743 4.409442 25 H 3.691064 4.122473 4.722160 6.676028 5.930004 26 H 4.299909 4.793857 3.772398 5.921672 5.125377 27 H 5.093175 6.600366 5.601232 6.903251 5.076550 28 H 4.262253 5.998450 4.420194 5.000313 2.890299 29 H 1.080238 2.402194 3.928581 4.190782 3.970596 30 H 2.280506 3.858702 4.717885 5.778403 4.642956 21 22 23 24 25 21 H 0.000000 22 H 2.327648 0.000000 23 H 4.294453 2.452548 0.000000 24 H 4.684736 3.960023 2.772988 0.000000 25 H 6.251226 6.345791 5.580107 2.816098 0.000000 26 H 6.106667 6.259238 5.203272 3.032897 2.410562 27 H 5.967455 7.182802 7.134051 5.132360 3.825231 28 H 4.034002 5.518777 5.945088 4.823802 4.872748 29 H 3.035803 2.889359 3.791887 3.043906 4.399367 30 H 4.395341 5.078761 5.392580 3.255527 2.591086 26 27 28 29 30 26 H 0.000000 27 H 3.087606 0.000000 28 H 3.824580 2.405251 0.000000 29 H 5.321905 5.919879 5.071527 0.000000 30 H 3.952036 3.854682 4.032039 2.639199 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.309791 -1.275145 -0.307990 2 6 0 -1.085118 -0.749404 -0.988984 3 6 0 -0.509782 0.464598 -0.583232 4 6 0 -1.252857 1.533204 0.149439 5 6 0 -2.707194 1.117716 0.430424 6 6 0 -2.788651 -0.362121 0.834353 7 1 0 -3.123489 -1.400593 -1.052736 8 1 0 -0.731544 1.757152 1.102903 9 1 0 -3.134872 1.754728 1.225052 10 1 0 -3.823509 -0.624059 1.118169 11 6 0 1.436592 -1.561174 0.473406 12 6 0 2.250653 -0.480894 1.262003 13 6 0 2.939008 0.600965 0.390545 14 6 0 1.992287 1.329545 -0.617004 15 6 0 0.860216 0.397617 -0.832026 16 6 0 1.209670 -0.991662 -0.891852 17 1 0 1.999828 -2.508497 0.415851 18 1 0 1.558633 0.023644 1.961929 19 1 0 3.407824 1.348573 1.053019 20 1 0 1.644585 2.293691 -0.205613 21 1 0 2.538649 1.562283 -1.548760 22 1 0 3.757325 0.125753 -0.181589 23 1 0 3.016546 -0.983798 1.876355 24 1 0 0.503868 -1.785480 1.020072 25 1 0 -2.103654 -2.292288 0.084987 26 1 0 -2.165273 -0.534103 1.732956 27 1 0 -3.324567 1.289791 -0.472209 28 1 0 -1.230804 2.473085 -0.437528 29 1 0 1.813987 -1.381997 -1.697676 30 1 0 -0.813728 -1.257349 -1.909685 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7324853 0.6669846 0.5965977 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.5836406643 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= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\product opt TS pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001874 -0.000996 -0.000098 Ang= -0.24 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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) = 0.903658813868E-01 A.U. after 14 cycles NFock= 13 Conv=0.98D-08 -V/T= 1.0021 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 0.000002264 0.000036801 -0.000042413 2 6 -0.000037506 -0.000036377 0.000049932 3 6 -0.000062961 0.000025901 0.000032515 4 6 0.000016937 -0.000006582 0.000001720 5 6 -0.000000891 -0.000013896 0.000003631 6 6 -0.000002258 0.000002052 0.000006785 7 1 0.000000877 -0.000007783 -0.000001893 8 1 -0.000000213 -0.000001761 -0.000001427 9 1 -0.000007359 -0.000003353 -0.000004288 10 1 0.000005933 0.000006030 0.000011872 11 6 -0.000029379 0.000001962 -0.000008075 12 6 -0.000000249 0.000008105 -0.000000420 13 6 0.000008297 -0.000009821 0.000008230 14 6 -0.000009033 0.000002612 0.000000947 15 6 0.000025496 -0.000038308 -0.000031096 16 6 0.000095887 0.000014208 -0.000001376 17 1 0.000002640 -0.000004085 -0.000004605 18 1 -0.000001128 -0.000001959 -0.000000391 19 1 -0.000000111 -0.000000722 -0.000000350 20 1 -0.000001076 -0.000001026 -0.000002790 21 1 0.000003395 0.000000260 -0.000001098 22 1 0.000001854 -0.000000295 -0.000000359 23 1 -0.000002168 0.000003071 0.000001487 24 1 0.000003200 0.000007885 0.000002953 25 1 -0.000008231 0.000001524 -0.000001150 26 1 0.000012369 -0.000006966 -0.000006385 27 1 0.000004833 0.000000729 -0.000007717 28 1 -0.000002481 -0.000000088 -0.000002075 29 1 0.000012363 0.000005220 0.000003114 30 1 -0.000031300 0.000016660 -0.000005275 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095887 RMS 0.000018528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000072251 RMS 0.000008362 Search for a saddle point. Step number 24 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 19 20 21 22 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.03130 0.00067 0.00101 0.00185 0.00259 Eigenvalues --- 0.00720 0.00904 0.00939 0.01276 0.01460 Eigenvalues --- 0.01759 0.02193 0.02431 0.02548 0.02960 Eigenvalues --- 0.02986 0.03050 0.03060 0.03100 0.03112 Eigenvalues --- 0.03225 0.03401 0.03420 0.03610 0.03767 Eigenvalues --- 0.03848 0.04382 0.04411 0.04728 0.05067 Eigenvalues --- 0.05496 0.05610 0.05863 0.06462 0.06496 Eigenvalues --- 0.06533 0.06651 0.06707 0.07036 0.07073 Eigenvalues --- 0.07185 0.07306 0.07618 0.08440 0.09151 Eigenvalues --- 0.09193 0.09569 0.09584 0.11038 0.13516 Eigenvalues --- 0.13789 0.16083 0.16121 0.22306 0.23795 Eigenvalues --- 0.24204 0.24472 0.24939 0.25072 0.25303 Eigenvalues --- 0.25402 0.25406 0.25431 0.25432 0.25457 Eigenvalues --- 0.25466 0.25990 0.26055 0.26566 0.27331 Eigenvalues --- 0.27411 0.27555 0.31045 0.31360 0.32436 Eigenvalues --- 0.33889 0.34065 0.34584 0.34771 0.38383 Eigenvalues --- 0.39111 0.45427 0.45486 0.57698 Eigenvectors required to have negative eigenvalues: R6 D24 D23 D37 D20 1 0.61344 0.27314 0.19973 -0.18017 0.17080 A8 D39 D38 D33 A62 1 0.16538 -0.15914 -0.14784 0.13952 -0.13566 RFO step: Lambda0=6.255763175D-08 Lambda=-7.02100730D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00285437 RMS(Int)= 0.00000362 Iteration 2 RMS(Cart)= 0.00000482 RMS(Int)= 0.00000045 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82827 0.00001 0.00000 0.00013 0.00013 2.82840 R2 2.90789 -0.00002 0.00000 -0.00011 -0.00011 2.90778 R3 2.09793 0.00000 0.00000 -0.00005 -0.00005 2.09788 R4 2.09709 0.00000 0.00000 0.00020 0.00020 2.09729 R5 2.65199 0.00000 0.00000 -0.00018 -0.00018 2.65180 R6 4.36448 -0.00007 0.00000 -0.00076 -0.00076 4.36372 R7 2.05220 0.00000 0.00000 -0.00002 -0.00002 2.05219 R8 2.82252 0.00001 0.00000 0.00006 0.00006 2.82258 R9 2.63431 -0.00004 0.00000 0.00010 0.00010 2.63440 R10 2.90716 0.00000 0.00000 -0.00012 -0.00012 2.90704 R11 2.09667 0.00000 0.00000 0.00002 0.00002 2.09669 R12 2.09444 0.00000 0.00000 0.00001 0.00001 2.09445 R13 2.90288 -0.00002 0.00000 -0.00028 -0.00028 2.90259 R14 2.08738 0.00000 0.00000 0.00004 0.00004 2.08742 R15 2.09198 0.00000 0.00000 0.00000 0.00000 2.09197 R16 2.08735 0.00000 0.00000 0.00007 0.00007 2.08742 R17 2.09211 0.00000 0.00000 -0.00002 -0.00002 2.09209 R18 2.95885 0.00000 0.00000 0.00015 0.00015 2.95899 R19 2.82813 0.00001 0.00000 -0.00009 -0.00009 2.82804 R20 2.08553 0.00000 0.00000 -0.00012 -0.00012 2.08542 R21 2.08653 0.00000 0.00000 0.00015 0.00015 2.08667 R22 2.92980 -0.00001 0.00000 0.00009 0.00009 2.92989 R23 2.09013 0.00000 0.00000 -0.00005 -0.00005 2.09008 R24 2.08465 0.00000 0.00000 0.00002 0.00002 2.08466 R25 2.95322 -0.00001 0.00000 -0.00005 -0.00005 2.95317 R26 2.08520 0.00000 0.00000 0.00002 0.00002 2.08522 R27 2.08967 0.00000 0.00000 0.00002 0.00002 2.08969 R28 2.80056 0.00000 0.00000 -0.00001 -0.00001 2.80056 R29 2.08703 0.00000 0.00000 0.00005 0.00005 2.08708 R30 2.08800 0.00000 0.00000 -0.00003 -0.00003 2.08797 R31 2.70950 -0.00002 0.00000 -0.00028 -0.00028 2.70922 R32 2.04135 -0.00001 0.00000 0.00009 0.00009 2.04144 A1 1.96492 0.00002 0.00000 0.00082 0.00081 1.96573 A2 1.91156 -0.00001 0.00000 0.00012 0.00012 1.91168 A3 1.90827 -0.00001 0.00000 -0.00071 -0.00070 1.90756 A4 1.91449 -0.00001 0.00000 0.00010 0.00010 1.91459 A5 1.91639 0.00000 0.00000 -0.00040 -0.00040 1.91599 A6 1.84433 0.00000 0.00000 0.00001 0.00001 1.84434 A7 2.10341 -0.00001 0.00000 -0.00015 -0.00015 2.10326 A8 2.42958 0.00000 0.00000 -0.00003 -0.00003 2.42955 A9 2.01081 0.00002 0.00000 0.00066 0.00066 2.01146 A10 1.23580 0.00000 0.00000 0.00030 0.00030 1.23610 A11 2.14991 -0.00001 0.00000 -0.00040 -0.00039 2.14952 A12 1.30600 -0.00002 0.00000 -0.00098 -0.00098 1.30502 A13 2.16130 -0.00001 0.00000 -0.00014 -0.00014 2.16115 A14 1.88571 -0.00001 0.00000 -0.00029 -0.00029 1.88543 A15 2.22793 0.00002 0.00000 0.00042 0.00042 2.22835 A16 1.94624 0.00001 0.00000 0.00013 0.00013 1.94636 A17 1.90943 0.00000 0.00000 0.00000 0.00000 1.90943 A18 1.91455 0.00000 0.00000 -0.00009 -0.00009 1.91446 A19 1.91956 0.00000 0.00000 0.00011 0.00011 1.91967 A20 1.92258 0.00000 0.00000 -0.00017 -0.00017 1.92240 A21 1.84896 0.00000 0.00000 0.00002 0.00002 1.84899 A22 1.93728 0.00000 0.00000 0.00015 0.00015 1.93743 A23 1.91949 0.00000 0.00000 -0.00003 -0.00003 1.91946 A24 1.91379 0.00000 0.00000 -0.00002 -0.00002 1.91377 A25 1.92396 -0.00001 0.00000 -0.00015 -0.00015 1.92380 A26 1.91195 0.00000 0.00000 0.00004 0.00004 1.91199 A27 1.85563 0.00000 0.00000 0.00001 0.00001 1.85564 A28 1.93894 0.00000 0.00000 0.00047 0.00047 1.93942 A29 1.91941 0.00000 0.00000 -0.00016 -0.00016 1.91925 A30 1.91257 0.00000 0.00000 -0.00001 -0.00001 1.91256 A31 1.92377 0.00000 0.00000 -0.00028 -0.00028 1.92349 A32 1.91052 0.00000 0.00000 0.00002 0.00002 1.91054 A33 1.85682 0.00000 0.00000 -0.00006 -0.00006 1.85676 A34 1.85015 0.00000 0.00000 -0.00046 -0.00046 1.84969 A35 1.93174 0.00000 0.00000 0.00026 0.00026 1.93200 A36 1.90710 0.00000 0.00000 -0.00009 -0.00008 1.90701 A37 1.93527 0.00000 0.00000 0.00059 0.00059 1.93586 A38 1.98327 -0.00001 0.00000 -0.00041 -0.00041 1.98286 A39 1.85726 0.00000 0.00000 0.00012 0.00012 1.85738 A40 2.01438 0.00000 0.00000 0.00023 0.00023 2.01461 A41 1.88404 0.00000 0.00000 -0.00001 -0.00001 1.88403 A42 1.90384 0.00000 0.00000 -0.00008 -0.00008 1.90376 A43 1.89144 0.00000 0.00000 0.00008 0.00008 1.89152 A44 1.89958 0.00000 0.00000 -0.00023 -0.00023 1.89936 A45 1.86494 0.00000 0.00000 0.00001 0.00001 1.86495 A46 2.00286 0.00000 0.00000 0.00027 0.00027 2.00313 A47 1.90070 0.00000 0.00000 -0.00006 -0.00006 1.90064 A48 1.89601 0.00000 0.00000 -0.00009 -0.00009 1.89592 A49 1.90560 0.00000 0.00000 -0.00007 -0.00007 1.90554 A50 1.89134 0.00000 0.00000 -0.00004 -0.00004 1.89130 A51 1.86228 0.00000 0.00000 -0.00003 -0.00003 1.86225 A52 1.83706 0.00000 0.00000 0.00001 0.00001 1.83707 A53 1.93646 0.00000 0.00000 -0.00013 -0.00013 1.93633 A54 1.92019 0.00000 0.00000 0.00016 0.00016 1.92035 A55 1.94177 0.00000 0.00000 -0.00021 -0.00021 1.94155 A56 1.96907 0.00000 0.00000 0.00020 0.00020 1.96927 A57 1.86075 0.00000 0.00000 -0.00002 -0.00002 1.86073 A58 2.33868 0.00001 0.00000 0.00026 0.00026 2.33894 A59 1.86871 0.00000 0.00000 0.00015 0.00015 1.86886 A60 2.01438 0.00000 0.00000 -0.00007 -0.00007 2.01431 A61 1.80178 0.00001 0.00000 -0.00024 -0.00024 1.80155 A62 1.22171 0.00001 0.00000 0.00007 0.00007 1.22177 A63 2.16805 -0.00001 0.00000 0.00048 0.00048 2.16853 A64 1.94724 0.00000 0.00000 -0.00016 -0.00017 1.94707 A65 2.04674 0.00000 0.00000 0.00005 0.00005 2.04679 A66 2.11483 0.00000 0.00000 -0.00017 -0.00017 2.11467 D1 -0.01688 0.00000 0.00000 0.00307 0.00307 -0.01381 D2 1.65296 0.00000 0.00000 0.00336 0.00336 1.65632 D3 -2.95647 0.00000 0.00000 0.00253 0.00253 -2.95395 D4 2.11804 0.00000 0.00000 0.00384 0.00384 2.12188 D5 -2.49530 0.00000 0.00000 0.00413 0.00413 -2.49118 D6 -0.82155 0.00000 0.00000 0.00330 0.00330 -0.81825 D7 -2.15188 0.00000 0.00000 0.00353 0.00353 -2.14835 D8 -0.48204 0.00000 0.00000 0.00382 0.00382 -0.47822 D9 1.19171 0.00000 0.00000 0.00299 0.00299 1.19470 D10 0.73401 0.00000 0.00000 -0.00341 -0.00341 0.73060 D11 2.86864 -0.00001 0.00000 -0.00356 -0.00356 2.86508 D12 -1.37931 0.00000 0.00000 -0.00373 -0.00373 -1.38305 D13 -1.39926 0.00000 0.00000 -0.00419 -0.00419 -1.40346 D14 0.73537 -0.00001 0.00000 -0.00434 -0.00434 0.73102 D15 2.77060 -0.00001 0.00000 -0.00452 -0.00452 2.76608 D16 2.86442 0.00000 0.00000 -0.00404 -0.00404 2.86038 D17 -1.28414 0.00000 0.00000 -0.00419 -0.00419 -1.28832 D18 0.75110 0.00000 0.00000 -0.00436 -0.00436 0.74674 D19 -0.39064 0.00000 0.00000 -0.00028 -0.00028 -0.39092 D20 2.62252 0.00000 0.00000 -0.00032 -0.00032 2.62220 D21 -2.77292 0.00000 0.00000 -0.00037 -0.00037 -2.77329 D22 0.24024 0.00000 0.00000 -0.00041 -0.00041 0.23983 D23 2.53233 0.00001 0.00000 0.00043 0.00043 2.53276 D24 -0.73770 0.00001 0.00000 0.00039 0.00039 -0.73731 D25 -0.34745 0.00000 0.00000 0.00016 0.00016 -0.34728 D26 -2.24005 0.00001 0.00000 0.00026 0.00026 -2.23979 D27 2.04047 0.00001 0.00000 0.00046 0.00046 2.04093 D28 1.65633 0.00000 0.00000 0.00026 0.00026 1.65659 D29 -0.23627 0.00000 0.00000 0.00035 0.00035 -0.23592 D30 -2.23894 0.00000 0.00000 0.00056 0.00056 -2.23838 D31 -2.28789 -0.00001 0.00000 0.00027 0.00027 -2.28762 D32 2.10270 0.00000 0.00000 0.00037 0.00037 2.10307 D33 0.10003 -0.00001 0.00000 0.00057 0.00057 0.10060 D34 0.02554 0.00000 0.00000 -0.00196 -0.00196 0.02358 D35 2.15288 0.00000 0.00000 -0.00174 -0.00174 2.15114 D36 -2.10914 0.00000 0.00000 -0.00176 -0.00176 -2.11090 D37 -2.96163 0.00000 0.00000 -0.00185 -0.00185 -2.96347 D38 -0.83428 0.00000 0.00000 -0.00162 -0.00162 -0.83591 D39 1.18688 0.00000 0.00000 -0.00165 -0.00165 1.18523 D40 -3.12867 0.00000 0.00000 -0.00038 -0.00038 -3.12905 D41 -0.38833 0.00000 0.00000 0.00065 0.00065 -0.38768 D42 -0.12186 -0.00001 0.00000 -0.00048 -0.00048 -0.12234 D43 2.61848 0.00000 0.00000 0.00055 0.00055 2.61903 D44 0.69831 0.00000 0.00000 0.00148 0.00148 0.69979 D45 2.83211 0.00000 0.00000 0.00136 0.00136 2.83347 D46 -1.41653 0.00000 0.00000 0.00135 0.00135 -1.41518 D47 -1.42316 0.00000 0.00000 0.00131 0.00131 -1.42185 D48 0.71064 0.00000 0.00000 0.00119 0.00119 0.71183 D49 2.74518 0.00000 0.00000 0.00118 0.00118 2.74636 D50 2.82837 0.00000 0.00000 0.00132 0.00132 2.82969 D51 -1.32102 0.00000 0.00000 0.00120 0.00120 -1.31981 D52 0.71353 0.00000 0.00000 0.00119 0.00119 0.71472 D53 -1.09562 0.00001 0.00000 0.00138 0.00138 -1.09425 D54 3.05546 0.00001 0.00000 0.00145 0.00145 3.05692 D55 1.01891 0.00001 0.00000 0.00168 0.00168 1.02059 D56 3.05637 0.00001 0.00000 0.00142 0.00142 3.05779 D57 0.92427 0.00000 0.00000 0.00150 0.00150 0.92577 D58 -1.11229 0.00000 0.00000 0.00173 0.00173 -1.11056 D59 1.02030 0.00001 0.00000 0.00147 0.00147 1.02177 D60 -1.11180 0.00001 0.00000 0.00155 0.00155 -1.11025 D61 3.13483 0.00001 0.00000 0.00178 0.00178 3.13661 D62 -0.30037 0.00000 0.00000 0.00335 0.00335 -0.29702 D63 1.81811 0.00000 0.00000 0.00359 0.00359 1.82170 D64 -2.44477 0.00000 0.00000 0.00355 0.00355 -2.44121 D65 1.79941 0.00000 0.00000 0.00393 0.00392 1.80333 D66 -2.36529 0.00000 0.00000 0.00417 0.00417 -2.36112 D67 -0.34498 0.00000 0.00000 0.00413 0.00413 -0.34086 D68 -2.44408 0.00000 0.00000 0.00417 0.00417 -2.43991 D69 -0.32559 0.00000 0.00000 0.00441 0.00441 -0.32118 D70 1.69472 0.00000 0.00000 0.00437 0.00437 1.69909 D71 -2.01519 -0.00001 0.00000 -0.00325 -0.00325 -2.01844 D72 -0.73326 0.00000 0.00000 -0.00327 -0.00327 -0.73654 D73 1.81650 0.00000 0.00000 -0.00375 -0.00375 1.81274 D74 2.17051 -0.00001 0.00000 -0.00360 -0.00360 2.16690 D75 -2.83075 0.00000 0.00000 -0.00363 -0.00363 -2.83438 D76 -0.28099 0.00000 0.00000 -0.00411 -0.00411 -0.28510 D77 0.07950 -0.00001 0.00000 -0.00390 -0.00390 0.07560 D78 1.36143 0.00000 0.00000 -0.00393 -0.00393 1.35751 D79 -2.37199 0.00000 0.00000 -0.00441 -0.00441 -2.37640 D80 0.91872 0.00000 0.00000 -0.00120 -0.00120 0.91753 D81 3.06038 0.00000 0.00000 -0.00114 -0.00114 3.05924 D82 -1.20084 0.00000 0.00000 -0.00127 -0.00127 -1.20211 D83 -1.19577 0.00000 0.00000 -0.00139 -0.00139 -1.19716 D84 0.94589 0.00000 0.00000 -0.00134 -0.00134 0.94455 D85 2.96786 0.00000 0.00000 -0.00146 -0.00146 2.96639 D86 3.06538 0.00000 0.00000 -0.00132 -0.00132 3.06405 D87 -1.07615 0.00000 0.00000 -0.00127 -0.00127 -1.07742 D88 0.94581 0.00000 0.00000 -0.00139 -0.00139 0.94442 D89 -0.40104 0.00000 0.00000 -0.00141 -0.00141 -0.40245 D90 1.70121 0.00000 0.00000 -0.00173 -0.00173 1.69948 D91 -2.52716 0.00000 0.00000 -0.00174 -0.00174 -2.52890 D92 -2.54006 0.00000 0.00000 -0.00146 -0.00146 -2.54152 D93 -0.43780 0.00000 0.00000 -0.00179 -0.00179 -0.43959 D94 1.61701 0.00000 0.00000 -0.00179 -0.00179 1.61522 D95 1.72107 0.00000 0.00000 -0.00137 -0.00137 1.71970 D96 -2.45986 0.00000 0.00000 -0.00169 -0.00169 -2.46155 D97 -0.40505 0.00000 0.00000 -0.00170 -0.00170 -0.40674 D98 2.04987 0.00001 0.00000 0.00301 0.00301 2.05289 D99 -0.66556 0.00000 0.00000 0.00187 0.00187 -0.66369 D100 -0.04888 0.00001 0.00000 0.00328 0.00328 -0.04560 D101 -2.76432 0.00000 0.00000 0.00214 0.00214 -2.76218 D102 -2.13924 0.00001 0.00000 0.00333 0.00333 -2.13592 D103 1.42851 0.00000 0.00000 0.00219 0.00219 1.43070 D104 0.23496 0.00000 0.00000 -0.00034 -0.00034 0.23462 D105 -1.45420 -0.00001 0.00000 -0.00015 -0.00015 -1.45436 D106 2.30557 -0.00001 0.00000 0.00027 0.00027 2.30584 D107 3.06022 0.00001 0.00000 0.00055 0.00055 3.06077 D108 1.37106 -0.00001 0.00000 0.00074 0.00074 1.37180 D109 -1.15235 0.00000 0.00000 0.00116 0.00116 -1.15120 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.013596 0.001800 NO RMS Displacement 0.002855 0.001200 NO Predicted change in Energy=-3.196671D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.164434 -1.526451 0.304568 2 6 0 1.068767 -0.778861 0.997974 3 6 0 0.609956 0.446128 0.489967 4 6 0 1.413025 1.325499 -0.411567 5 6 0 2.782196 0.702792 -0.734196 6 6 0 2.658122 -0.810686 -0.964936 7 1 0 3.013227 -1.674778 1.004558 8 1 0 0.848094 1.506154 -1.349250 9 1 0 3.218177 1.190329 -1.624365 10 1 0 3.630411 -1.229576 -1.280153 11 6 0 -1.639414 -1.422056 -0.187235 12 6 0 -2.385547 -0.341918 -1.040706 13 6 0 -2.867939 0.907326 -0.259351 14 6 0 -1.762510 1.617760 0.586521 15 6 0 -0.734159 0.579894 0.834766 16 6 0 -1.238522 -0.739039 1.082564 17 1 0 -2.300707 -2.281057 0.019264 18 1 0 -1.700792 -0.008589 -1.842760 19 1 0 -3.299365 1.630381 -0.972559 20 1 0 -1.338597 2.478262 0.039156 21 1 0 -2.199166 2.020155 1.518305 22 1 0 -3.686036 0.604695 0.420325 23 1 0 -3.253682 -0.809642 -1.535207 24 1 0 -0.785692 -1.817272 -0.765393 25 1 0 1.807110 -2.545015 0.046519 26 1 0 1.952054 -1.000479 -1.796251 27 1 0 3.484052 0.893961 0.100282 28 1 0 1.547316 2.319837 0.059240 29 1 0 -1.818332 -0.958733 1.967192 30 1 0 0.813293 -1.144334 1.988174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496726 0.000000 3 C 2.518302 1.403275 0.000000 4 C 3.034977 2.556101 1.493645 0.000000 5 C 2.535781 2.851587 2.506607 1.538338 0.000000 6 C 1.538730 2.525882 2.809148 2.533727 1.535985 7 H 1.110151 2.140942 3.246346 3.683439 2.954570 8 H 3.696560 3.283208 2.136137 1.109519 2.182758 9 H 3.494574 3.921012 3.439048 2.178928 1.104614 10 H 2.179120 3.457604 3.881296 3.492800 2.179813 11 C 3.836929 3.025338 3.001396 4.113000 4.936069 12 C 4.890318 4.034777 3.454998 4.195860 5.281186 13 C 5.618367 4.463379 3.587469 4.304032 5.673741 14 C 5.038497 3.732187 2.647761 3.341500 4.820354 15 C 3.622104 2.263492 1.394067 2.592233 3.852466 16 C 3.578464 2.309183 2.274349 3.677696 4.641731 17 H 4.537435 3.816782 4.016349 5.194677 5.941966 18 H 4.674922 4.041479 3.314805 3.677494 4.672489 19 H 6.438147 5.363584 4.338689 4.755448 6.156510 20 H 5.327231 4.162161 2.851255 3.017190 4.553163 21 H 5.752615 4.334123 3.380267 4.153898 5.623448 22 H 6.227614 4.985585 4.299481 5.216515 6.571192 23 H 5.766677 5.010142 4.539381 5.253527 6.273826 24 H 3.151608 2.761663 2.940534 3.851825 4.368239 25 H 1.109839 2.137690 3.252194 3.917400 3.479735 26 H 2.176050 2.938878 3.020048 2.760087 2.172148 27 H 2.764329 3.072097 2.934764 2.176550 1.107024 28 H 3.903198 3.272944 2.138914 1.108333 2.183874 29 H 4.353050 3.050751 3.170554 4.617129 5.587756 30 H 2.192288 1.085971 2.194434 3.495499 3.834026 6 7 8 9 10 6 C 0.000000 7 H 2.179831 0.000000 8 H 2.965071 4.510714 0.000000 9 H 2.180039 3.893851 2.406809 0.000000 10 H 1.104615 2.408117 3.902599 2.478782 0.000000 11 C 4.409922 4.809502 4.014024 5.699657 5.385403 12 C 5.065973 5.925064 3.737245 5.838678 6.085805 13 C 5.829817 6.546208 3.918594 6.243730 6.916425 14 C 5.276965 5.815774 3.251910 5.466074 6.377726 15 C 4.084141 4.376674 2.851562 4.694775 5.176536 16 C 4.402412 4.354201 3.912618 5.559865 5.434112 17 H 5.265039 5.438407 5.111824 6.723848 6.162164 18 H 4.518193 5.753727 3.005797 5.067678 5.498096 19 H 6.438208 7.394720 4.166383 6.564820 7.503050 20 H 5.272489 6.092463 2.766637 5.018990 6.338744 21 H 6.146007 6.409797 4.215787 6.317641 7.237132 22 H 6.646096 7.100524 4.949986 7.224395 7.732177 23 H 5.939246 6.817112 4.714028 6.774422 6.901603 24 H 3.593451 4.193425 3.749041 5.080794 4.484677 25 H 2.180633 1.769144 4.390883 4.328482 2.610529 26 H 1.107085 3.070065 2.775203 2.536189 1.770798 27 H 2.173171 2.763658 3.069886 1.770009 2.537012 28 H 3.476062 4.358838 1.770546 2.627184 4.328001 29 H 5.353311 4.978288 4.917752 6.548601 6.348811 30 H 3.497939 2.467505 4.262006 4.927937 4.315714 11 12 13 14 15 11 C 0.000000 12 C 1.565831 0.000000 13 C 2.634482 1.550429 0.000000 14 C 3.139162 2.622285 1.562750 0.000000 15 C 2.423175 2.663497 2.420190 1.481992 0.000000 16 C 1.496535 2.445741 2.676985 2.464777 1.433656 17 H 1.103555 2.211560 3.250410 3.976457 3.362165 18 H 2.177709 1.106023 2.169865 2.924076 2.906860 19 H 3.562238 2.174780 1.103450 2.189249 3.309113 20 H 3.918447 3.196189 2.212653 1.104434 2.145260 21 H 3.882140 3.487502 2.201297 1.104904 2.165139 22 H 2.943724 2.173007 1.105815 2.180338 2.980932 23 H 2.190420 1.103157 2.173612 3.552127 3.727677 24 H 1.104220 2.193628 3.466304 3.818545 2.882631 25 H 3.632383 4.859431 5.819648 5.510217 4.104197 26 H 3.957941 4.451891 5.406858 5.131351 4.078672 27 H 5.629965 6.105853 6.362178 5.318527 4.293181 28 H 4.921155 4.874652 4.646629 3.424308 2.972199 29 H 2.210936 3.122443 3.088906 2.923643 2.196632 30 H 3.290184 4.477786 4.776206 4.028469 2.588034 16 17 18 19 20 16 C 0.000000 17 H 2.153291 0.000000 18 H 3.050372 2.998523 0.000000 19 H 3.752966 4.156967 2.449267 0.000000 20 H 3.383747 4.855633 3.139621 2.363701 0.000000 21 H 2.953957 4.556080 3.957390 2.750775 1.771531 22 H 2.869582 3.226073 3.072273 1.772476 3.027543 23 H 3.304327 2.342990 1.774188 2.504471 4.117825 24 H 2.186912 1.768066 2.295531 4.271742 4.405067 25 H 3.689284 4.116380 4.723157 6.674469 5.926959 26 H 4.305311 4.798120 3.785405 5.931045 5.128230 27 H 5.092571 6.599298 5.610046 6.907101 5.076582 28 H 4.262020 5.998092 4.425989 5.003026 2.890327 29 H 1.080283 2.403258 3.928399 4.187971 3.969938 30 H 2.279109 3.855612 4.720868 5.777451 4.642467 21 22 23 24 25 21 H 0.000000 22 H 2.328062 0.000000 23 H 4.294613 2.451813 0.000000 24 H 4.683912 3.960283 2.774690 0.000000 25 H 6.249575 6.343111 5.578978 2.812727 0.000000 26 H 6.110903 6.267204 5.215769 3.037280 2.408817 27 H 5.964735 7.183054 7.139618 5.131363 3.826431 28 H 4.031724 5.519064 5.948570 4.820645 4.871801 29 H 3.036496 2.885380 3.788041 3.044742 4.398762 30 H 4.394277 5.075550 5.391337 3.254494 2.592221 26 27 28 29 30 26 H 0.000000 27 H 3.087517 0.000000 28 H 3.825070 2.405360 0.000000 29 H 5.327387 5.918877 5.071182 0.000000 30 H 3.954661 3.853795 4.032376 2.638245 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.308870 -1.276061 -0.307822 2 6 0 -1.084571 -0.748887 -0.988533 3 6 0 -0.510262 0.465149 -0.581758 4 6 0 -1.254487 1.532557 0.151554 5 6 0 -2.709313 1.116913 0.429408 6 6 0 -2.791728 -0.362903 0.832651 7 1 0 -3.121374 -1.405309 -1.053187 8 1 0 -0.734644 1.754932 1.106198 9 1 0 -3.138594 1.753583 1.223474 10 1 0 -3.827615 -0.624935 1.112746 11 6 0 1.437052 -1.560880 0.472546 12 6 0 2.254735 -0.482666 1.260375 13 6 0 2.940749 0.600690 0.388852 14 6 0 1.991648 1.331162 -0.615043 15 6 0 0.859859 0.398969 -0.830379 16 6 0 1.209970 -0.989913 -0.892022 17 1 0 1.997501 -2.509744 0.414336 18 1 0 1.565673 0.020710 1.964004 19 1 0 3.411371 1.347137 1.051373 20 1 0 1.643810 2.293833 -0.200257 21 1 0 2.536049 1.567080 -1.547127 22 1 0 3.757559 0.126373 -0.186190 23 1 0 3.022658 -0.987375 1.870718 24 1 0 0.504104 -1.782495 1.020084 25 1 0 -2.100083 -2.291952 0.087295 26 1 0 -2.171635 -0.534891 1.733508 27 1 0 -3.324855 1.289391 -0.474396 28 1 0 -1.231460 2.473372 -0.433884 29 1 0 1.814875 -1.378660 -1.698233 30 1 0 -0.812031 -1.255819 -1.909443 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7337502 0.6664954 0.5960307 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.5509411925 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= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\product opt TS pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000407 -0.000035 -0.000149 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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) = 0.903659271939E-01 A.U. after 13 cycles NFock= 12 Conv=0.65D-08 -V/T= 1.0021 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 -0.000067789 -0.000060724 0.000052772 2 6 0.000078947 -0.000052759 0.000010342 3 6 -0.000093829 0.000075005 -0.000039714 4 6 -0.000048964 0.000024380 0.000036360 5 6 0.000008510 0.000034594 0.000010719 6 6 -0.000015994 -0.000032010 -0.000009993 7 1 -0.000001643 0.000008619 -0.000003270 8 1 0.000004585 -0.000008406 0.000002989 9 1 -0.000003335 0.000008696 -0.000000131 10 1 0.000000357 -0.000010336 0.000004389 11 6 -0.000010309 0.000013893 -0.000023922 12 6 -0.000009223 0.000001642 -0.000000205 13 6 -0.000004371 0.000000349 -0.000005045 14 6 -0.000005552 -0.000001842 -0.000031226 15 6 0.000094380 0.000101777 -0.000023224 16 6 0.000030037 -0.000070284 0.000009347 17 1 -0.000005342 0.000005036 0.000002943 18 1 0.000002001 0.000003125 0.000004638 19 1 -0.000001263 -0.000003752 -0.000001632 20 1 -0.000000231 0.000002822 0.000004054 21 1 -0.000002549 -0.000009512 -0.000001512 22 1 0.000001428 0.000001224 0.000000967 23 1 0.000001982 0.000002278 -0.000004296 24 1 -0.000033419 -0.000001545 0.000002378 25 1 0.000021352 0.000003547 0.000016241 26 1 0.000000457 -0.000002209 -0.000010301 27 1 0.000007189 0.000000575 0.000001658 28 1 -0.000011874 0.000010612 -0.000003350 29 1 0.000016455 -0.000010576 -0.000007627 30 1 0.000048008 -0.000034217 0.000005651 ------------------------------------------------------------------- Cartesian Forces: Max 0.000101777 RMS 0.000029427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000110228 RMS 0.000017552 Search for a saddle point. Step number 25 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 19 20 21 22 23 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.03188 0.00031 0.00102 0.00169 0.00264 Eigenvalues --- 0.00714 0.00905 0.00931 0.01278 0.01448 Eigenvalues --- 0.01760 0.02181 0.02427 0.02531 0.02962 Eigenvalues --- 0.02985 0.03050 0.03061 0.03100 0.03112 Eigenvalues --- 0.03207 0.03401 0.03419 0.03613 0.03770 Eigenvalues --- 0.03854 0.04377 0.04412 0.04729 0.05074 Eigenvalues --- 0.05500 0.05628 0.05922 0.06463 0.06503 Eigenvalues --- 0.06535 0.06651 0.06708 0.07036 0.07073 Eigenvalues --- 0.07186 0.07307 0.07619 0.08444 0.09155 Eigenvalues --- 0.09193 0.09569 0.09583 0.11068 0.13545 Eigenvalues --- 0.13787 0.16082 0.16122 0.22351 0.23800 Eigenvalues --- 0.24204 0.24474 0.24958 0.25081 0.25310 Eigenvalues --- 0.25403 0.25406 0.25431 0.25432 0.25457 Eigenvalues --- 0.25466 0.25992 0.26056 0.26571 0.27339 Eigenvalues --- 0.27411 0.27560 0.31044 0.31363 0.32432 Eigenvalues --- 0.33899 0.34081 0.34584 0.34772 0.38383 Eigenvalues --- 0.39110 0.45429 0.45488 0.57670 Eigenvectors required to have negative eigenvalues: R6 D24 D23 D37 D20 1 0.61711 0.26830 0.19455 -0.16998 0.16938 A8 D39 D33 D38 A62 1 0.16541 -0.14796 0.13996 -0.13627 -0.13609 RFO step: Lambda0=3.667166470D-08 Lambda=-6.53746003D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00174735 RMS(Int)= 0.00000155 Iteration 2 RMS(Cart)= 0.00000206 RMS(Int)= 0.00000019 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82840 -0.00006 0.00000 -0.00017 -0.00017 2.82823 R2 2.90778 0.00002 0.00000 0.00017 0.00017 2.90795 R3 2.09788 0.00000 0.00000 0.00003 0.00003 2.09792 R4 2.09729 -0.00001 0.00000 -0.00020 -0.00020 2.09709 R5 2.65180 0.00011 0.00000 0.00011 0.00011 2.65191 R6 4.36372 0.00001 0.00000 0.00138 0.00138 4.36510 R7 2.05219 0.00001 0.00000 0.00006 0.00006 2.05225 R8 2.82258 -0.00005 0.00000 -0.00012 -0.00012 2.82246 R9 2.63440 -0.00009 0.00000 -0.00013 -0.00013 2.63428 R10 2.90704 0.00002 0.00000 0.00005 0.00005 2.90708 R11 2.09669 -0.00001 0.00000 0.00003 0.00003 2.09671 R12 2.09445 0.00001 0.00000 -0.00006 -0.00006 2.09438 R13 2.90259 0.00007 0.00000 0.00034 0.00034 2.90293 R14 2.08742 0.00000 0.00000 -0.00005 -0.00005 2.08737 R15 2.09197 0.00001 0.00000 0.00002 0.00002 2.09199 R16 2.08742 0.00000 0.00000 -0.00002 -0.00002 2.08740 R17 2.09209 0.00001 0.00000 -0.00001 -0.00001 2.09208 R18 2.95899 0.00001 0.00000 -0.00004 -0.00004 2.95895 R19 2.82804 0.00003 0.00000 0.00008 0.00008 2.82812 R20 2.08542 0.00000 0.00000 0.00005 0.00005 2.08546 R21 2.08667 -0.00003 0.00000 -0.00019 -0.00019 2.08649 R22 2.92989 -0.00001 0.00000 -0.00014 -0.00014 2.92974 R23 2.09008 0.00000 0.00000 0.00000 0.00000 2.09008 R24 2.08466 0.00000 0.00000 0.00000 0.00000 2.08466 R25 2.95317 0.00000 0.00000 -0.00010 -0.00010 2.95307 R26 2.08522 0.00000 0.00000 -0.00002 -0.00002 2.08520 R27 2.08969 0.00000 0.00000 0.00002 0.00002 2.08971 R28 2.80056 0.00001 0.00000 0.00007 0.00007 2.80062 R29 2.08708 0.00000 0.00000 0.00001 0.00001 2.08709 R30 2.08797 0.00000 0.00000 0.00001 0.00001 2.08797 R31 2.70922 0.00007 0.00000 0.00027 0.00027 2.70949 R32 2.04144 -0.00001 0.00000 -0.00008 -0.00008 2.04136 A1 1.96573 -0.00003 0.00000 -0.00028 -0.00028 1.96546 A2 1.91168 0.00000 0.00000 -0.00010 -0.00010 1.91158 A3 1.90756 0.00002 0.00000 0.00047 0.00047 1.90803 A4 1.91459 0.00001 0.00000 -0.00020 -0.00020 1.91438 A5 1.91599 0.00001 0.00000 0.00027 0.00027 1.91626 A6 1.84434 -0.00001 0.00000 -0.00016 -0.00016 1.84418 A7 2.10326 0.00003 0.00000 0.00049 0.00049 2.10375 A8 2.42955 -0.00001 0.00000 0.00057 0.00057 2.43012 A9 2.01146 -0.00005 0.00000 -0.00096 -0.00096 2.01050 A10 1.23610 -0.00003 0.00000 -0.00050 -0.00050 1.23559 A11 2.14952 0.00002 0.00000 0.00044 0.00044 2.14996 A12 1.30502 0.00005 0.00000 0.00048 0.00048 1.30550 A13 2.16115 0.00001 0.00000 0.00000 -0.00001 2.16115 A14 1.88543 0.00002 0.00000 0.00055 0.00055 1.88597 A15 2.22835 -0.00003 0.00000 -0.00054 -0.00054 2.22781 A16 1.94636 -0.00003 0.00000 -0.00051 -0.00051 1.94586 A17 1.90943 0.00000 0.00000 -0.00016 -0.00016 1.90927 A18 1.91446 0.00001 0.00000 0.00045 0.00045 1.91491 A19 1.91967 0.00001 0.00000 -0.00016 -0.00016 1.91951 A20 1.92240 0.00001 0.00000 0.00042 0.00042 1.92282 A21 1.84899 -0.00001 0.00000 -0.00001 -0.00001 1.84897 A22 1.93743 0.00001 0.00000 -0.00032 -0.00032 1.93711 A23 1.91946 -0.00001 0.00000 0.00006 0.00007 1.91952 A24 1.91377 0.00000 0.00000 0.00007 0.00007 1.91384 A25 1.92380 0.00001 0.00000 0.00024 0.00024 1.92405 A26 1.91199 -0.00001 0.00000 -0.00008 -0.00008 1.91191 A27 1.85564 0.00000 0.00000 0.00004 0.00004 1.85568 A28 1.93942 0.00001 0.00000 -0.00014 -0.00014 1.93928 A29 1.91925 -0.00002 0.00000 -0.00009 -0.00009 1.91916 A30 1.91256 0.00001 0.00000 0.00012 0.00012 1.91269 A31 1.92349 0.00001 0.00000 0.00008 0.00008 1.92357 A32 1.91054 -0.00001 0.00000 0.00005 0.00005 1.91059 A33 1.85676 0.00000 0.00000 -0.00002 -0.00002 1.85674 A34 1.84969 0.00001 0.00000 0.00030 0.00030 1.85000 A35 1.93200 0.00000 0.00000 -0.00012 -0.00012 1.93188 A36 1.90701 -0.00001 0.00000 -0.00010 -0.00010 1.90691 A37 1.93586 -0.00001 0.00000 -0.00023 -0.00023 1.93563 A38 1.98286 0.00001 0.00000 0.00022 0.00022 1.98308 A39 1.85738 0.00000 0.00000 -0.00008 -0.00008 1.85730 A40 2.01461 0.00001 0.00000 -0.00016 -0.00016 2.01445 A41 1.88403 0.00000 0.00000 0.00003 0.00003 1.88407 A42 1.90376 0.00000 0.00000 0.00004 0.00004 1.90380 A43 1.89152 0.00000 0.00000 0.00004 0.00004 1.89156 A44 1.89936 0.00000 0.00000 0.00007 0.00007 1.89942 A45 1.86495 0.00000 0.00000 0.00000 0.00000 1.86495 A46 2.00313 0.00001 0.00000 -0.00022 -0.00022 2.00290 A47 1.90064 0.00000 0.00000 0.00013 0.00013 1.90077 A48 1.89592 0.00000 0.00000 0.00000 0.00000 1.89592 A49 1.90554 0.00000 0.00000 0.00012 0.00012 1.90565 A50 1.89130 0.00000 0.00000 0.00001 0.00001 1.89130 A51 1.86225 0.00000 0.00000 -0.00002 -0.00002 1.86223 A52 1.83707 0.00001 0.00000 0.00029 0.00029 1.83736 A53 1.93633 0.00000 0.00000 0.00001 0.00001 1.93634 A54 1.92035 -0.00001 0.00000 -0.00013 -0.00013 1.92022 A55 1.94155 -0.00001 0.00000 -0.00016 -0.00016 1.94140 A56 1.96927 0.00000 0.00000 -0.00004 -0.00004 1.96923 A57 1.86073 0.00000 0.00000 0.00002 0.00002 1.86075 A58 2.33894 0.00001 0.00000 -0.00018 -0.00018 2.33876 A59 1.86886 -0.00001 0.00000 -0.00016 -0.00016 1.86871 A60 2.01431 0.00000 0.00000 0.00023 0.00023 2.01454 A61 1.80155 0.00004 0.00000 0.00114 0.00114 1.80268 A62 1.22177 0.00001 0.00000 -0.00014 -0.00014 1.22164 A63 2.16853 -0.00002 0.00000 -0.00074 -0.00074 2.16779 A64 1.94707 -0.00001 0.00000 0.00009 0.00009 1.94716 A65 2.04679 -0.00001 0.00000 -0.00024 -0.00024 2.04655 A66 2.11467 0.00000 0.00000 0.00005 0.00005 2.11471 D1 -0.01381 0.00000 0.00000 0.00081 0.00081 -0.01300 D2 1.65632 -0.00001 0.00000 0.00096 0.00096 1.65728 D3 -2.95395 0.00000 0.00000 0.00092 0.00092 -2.95302 D4 2.12188 0.00000 0.00000 0.00029 0.00029 2.12217 D5 -2.49118 -0.00002 0.00000 0.00045 0.00045 -2.49073 D6 -0.81825 -0.00001 0.00000 0.00041 0.00041 -0.81785 D7 -2.14835 0.00000 0.00000 0.00031 0.00031 -2.14804 D8 -0.47822 -0.00002 0.00000 0.00047 0.00047 -0.47776 D9 1.19470 -0.00001 0.00000 0.00042 0.00042 1.19513 D10 0.73060 -0.00001 0.00000 -0.00081 -0.00081 0.72979 D11 2.86508 -0.00001 0.00000 -0.00086 -0.00086 2.86422 D12 -1.38305 -0.00001 0.00000 -0.00087 -0.00087 -1.38391 D13 -1.40346 0.00000 0.00000 -0.00035 -0.00035 -1.40381 D14 0.73102 0.00001 0.00000 -0.00040 -0.00040 0.73062 D15 2.76608 0.00000 0.00000 -0.00041 -0.00041 2.76568 D16 2.86038 0.00000 0.00000 -0.00020 -0.00020 2.86018 D17 -1.28832 0.00000 0.00000 -0.00026 -0.00026 -1.28858 D18 0.74674 0.00000 0.00000 -0.00026 -0.00026 0.74648 D19 -0.39092 -0.00001 0.00000 0.00097 0.00097 -0.38995 D20 2.62220 -0.00001 0.00000 0.00094 0.00094 2.62314 D21 -2.77329 0.00001 0.00000 0.00049 0.00049 -2.77279 D22 0.23983 0.00001 0.00000 0.00046 0.00046 0.24029 D23 2.53276 -0.00001 0.00000 0.00069 0.00069 2.53345 D24 -0.73731 -0.00001 0.00000 0.00065 0.00065 -0.73665 D25 -0.34728 -0.00003 0.00000 -0.00093 -0.00093 -0.34822 D26 -2.23979 -0.00001 0.00000 -0.00066 -0.00066 -2.24045 D27 2.04093 -0.00002 0.00000 -0.00071 -0.00071 2.04022 D28 1.65659 -0.00001 0.00000 -0.00066 -0.00066 1.65593 D29 -0.23592 0.00001 0.00000 -0.00039 -0.00039 -0.23630 D30 -2.23838 0.00000 0.00000 -0.00043 -0.00043 -2.23881 D31 -2.28762 0.00000 0.00000 -0.00009 -0.00009 -2.28770 D32 2.10307 0.00002 0.00000 0.00018 0.00018 2.10325 D33 0.10060 0.00000 0.00000 0.00014 0.00014 0.10074 D34 0.02358 0.00000 0.00000 -0.00275 -0.00275 0.02083 D35 2.15114 -0.00001 0.00000 -0.00340 -0.00340 2.14775 D36 -2.11090 -0.00001 0.00000 -0.00325 -0.00325 -2.11415 D37 -2.96347 -0.00001 0.00000 -0.00280 -0.00280 -2.96627 D38 -0.83591 -0.00001 0.00000 -0.00345 -0.00345 -0.83936 D39 1.18523 -0.00001 0.00000 -0.00331 -0.00331 1.18193 D40 -3.12905 0.00000 0.00000 -0.00050 -0.00050 -3.12954 D41 -0.38768 0.00000 0.00000 -0.00077 -0.00077 -0.38845 D42 -0.12234 0.00001 0.00000 -0.00047 -0.00047 -0.12281 D43 2.61903 0.00000 0.00000 -0.00075 -0.00075 2.61828 D44 0.69979 -0.00001 0.00000 0.00256 0.00256 0.70235 D45 2.83347 0.00000 0.00000 0.00270 0.00270 2.83616 D46 -1.41518 -0.00001 0.00000 0.00282 0.00282 -1.41236 D47 -1.42185 0.00000 0.00000 0.00322 0.00322 -1.41863 D48 0.71183 0.00001 0.00000 0.00335 0.00335 0.71518 D49 2.74636 0.00000 0.00000 0.00348 0.00348 2.74984 D50 2.82969 -0.00001 0.00000 0.00308 0.00308 2.83278 D51 -1.31981 0.00000 0.00000 0.00322 0.00322 -1.31659 D52 0.71472 0.00000 0.00000 0.00334 0.00334 0.71807 D53 -1.09425 -0.00001 0.00000 -0.00110 -0.00110 -1.09535 D54 3.05692 0.00000 0.00000 -0.00095 -0.00095 3.05597 D55 1.02059 0.00000 0.00000 -0.00100 -0.00100 1.01958 D56 3.05779 -0.00001 0.00000 -0.00113 -0.00113 3.05665 D57 0.92577 0.00000 0.00000 -0.00098 -0.00098 0.92479 D58 -1.11056 0.00000 0.00000 -0.00104 -0.00104 -1.11160 D59 1.02177 -0.00001 0.00000 -0.00128 -0.00128 1.02049 D60 -1.11025 0.00000 0.00000 -0.00113 -0.00113 -1.11137 D61 3.13661 0.00000 0.00000 -0.00118 -0.00118 3.13543 D62 -0.29702 0.00000 0.00000 -0.00046 -0.00046 -0.29748 D63 1.82170 0.00000 0.00000 -0.00050 -0.00050 1.82121 D64 -2.44121 0.00000 0.00000 -0.00046 -0.00046 -2.44167 D65 1.80333 0.00000 0.00000 -0.00062 -0.00062 1.80271 D66 -2.36112 0.00000 0.00000 -0.00066 -0.00066 -2.36178 D67 -0.34086 0.00000 0.00000 -0.00062 -0.00062 -0.34148 D68 -2.43991 -0.00001 0.00000 -0.00085 -0.00085 -2.44076 D69 -0.32118 -0.00001 0.00000 -0.00089 -0.00089 -0.32207 D70 1.69909 -0.00001 0.00000 -0.00085 -0.00085 1.69824 D71 -2.01844 0.00000 0.00000 0.00029 0.00029 -2.01815 D72 -0.73654 0.00002 0.00000 0.00054 0.00054 -0.73600 D73 1.81274 0.00000 0.00000 0.00040 0.00040 1.81314 D74 2.16690 0.00000 0.00000 0.00037 0.00037 2.16727 D75 -2.83438 0.00002 0.00000 0.00062 0.00062 -2.83376 D76 -0.28510 0.00000 0.00000 0.00048 0.00048 -0.28462 D77 0.07560 -0.00001 0.00000 0.00049 0.00049 0.07610 D78 1.35751 0.00002 0.00000 0.00075 0.00075 1.35825 D79 -2.37640 -0.00001 0.00000 0.00061 0.00061 -2.37580 D80 0.91753 0.00000 0.00000 0.00070 0.00070 0.91823 D81 3.05924 0.00000 0.00000 0.00080 0.00080 3.06004 D82 -1.20211 0.00000 0.00000 0.00085 0.00085 -1.20126 D83 -1.19716 0.00000 0.00000 0.00074 0.00074 -1.19642 D84 0.94455 0.00000 0.00000 0.00084 0.00084 0.94539 D85 2.96639 0.00000 0.00000 0.00089 0.00089 2.96728 D86 3.06405 0.00000 0.00000 0.00069 0.00069 3.06474 D87 -1.07742 0.00000 0.00000 0.00079 0.00079 -1.07664 D88 0.94442 0.00000 0.00000 0.00083 0.00083 0.94525 D89 -0.40245 0.00000 0.00000 -0.00098 -0.00098 -0.40343 D90 1.69948 0.00001 0.00000 -0.00099 -0.00099 1.69850 D91 -2.52890 0.00000 0.00000 -0.00103 -0.00103 -2.52993 D92 -2.54152 0.00000 0.00000 -0.00108 -0.00108 -2.54260 D93 -0.43959 0.00000 0.00000 -0.00109 -0.00109 -0.44068 D94 1.61522 0.00000 0.00000 -0.00113 -0.00113 1.61408 D95 1.71970 0.00000 0.00000 -0.00113 -0.00113 1.71858 D96 -2.46155 0.00000 0.00000 -0.00113 -0.00113 -2.46268 D97 -0.40674 0.00000 0.00000 -0.00118 -0.00118 -0.40792 D98 2.05289 0.00001 0.00000 0.00069 0.00069 2.05358 D99 -0.66369 0.00001 0.00000 0.00105 0.00105 -0.66263 D100 -0.04560 0.00000 0.00000 0.00059 0.00059 -0.04502 D101 -2.76218 0.00000 0.00000 0.00095 0.00095 -2.76123 D102 -2.13592 0.00000 0.00000 0.00070 0.00070 -2.13522 D103 1.43070 0.00000 0.00000 0.00106 0.00106 1.43176 D104 0.23462 0.00001 0.00000 0.00035 0.00035 0.23497 D105 -1.45436 -0.00004 0.00000 -0.00085 -0.00085 -1.45520 D106 2.30584 -0.00001 0.00000 -0.00059 -0.00059 2.30525 D107 3.06077 0.00001 0.00000 0.00005 0.00005 3.06082 D108 1.37180 -0.00004 0.00000 -0.00115 -0.00115 1.37065 D109 -1.15120 -0.00001 0.00000 -0.00089 -0.00089 -1.15209 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.008326 0.001800 NO RMS Displacement 0.001747 0.001200 NO Predicted change in Energy=-3.085926D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.165657 -1.526776 0.304688 2 6 0 1.069477 -0.779381 0.997301 3 6 0 0.609952 0.445337 0.489129 4 6 0 1.412143 1.324573 -0.413214 5 6 0 2.782680 0.703316 -0.732943 6 6 0 2.660151 -0.810381 -0.964259 7 1 0 3.014043 -1.674735 1.005278 8 1 0 0.847911 1.501749 -1.351998 9 1 0 3.220262 1.191545 -1.621913 10 1 0 3.633138 -1.228449 -1.278383 11 6 0 -1.641110 -1.421816 -0.187750 12 6 0 -2.387197 -0.341119 -1.040509 13 6 0 -2.868572 0.907927 -0.258358 14 6 0 -1.761930 1.617803 0.586294 15 6 0 -0.733944 0.579482 0.834357 16 6 0 -1.238540 -0.739551 1.081970 17 1 0 -2.302971 -2.280283 0.019284 18 1 0 -1.702705 -0.007777 -1.842782 19 1 0 -3.300852 1.631228 -0.970786 20 1 0 -1.337761 2.477747 0.038236 21 1 0 -2.197650 2.020925 1.518208 22 1 0 -3.685837 0.605178 0.422285 23 1 0 -3.255776 -0.808294 -1.534749 24 1 0 -0.788461 -1.817734 -0.766820 25 1 0 1.809217 -2.545473 0.046394 26 1 0 1.955243 -1.000604 -1.796451 27 1 0 3.482463 0.894728 0.103233 28 1 0 1.543862 2.320326 0.055244 29 1 0 -1.817634 -0.959543 1.966942 30 1 0 0.814514 -1.145261 1.987516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496637 0.000000 3 C 2.518624 1.403331 0.000000 4 C 3.035351 2.556090 1.493582 0.000000 5 C 2.535883 2.850824 2.506144 1.538362 0.000000 6 C 1.538822 2.525653 2.809356 2.533615 1.536163 7 H 1.110170 2.140808 3.246655 3.684298 2.954668 8 H 3.695000 3.282050 2.135972 1.109533 2.182671 9 H 3.494746 3.920550 3.439046 2.178977 1.104587 10 H 2.179131 3.457276 3.881405 3.492743 2.180022 11 C 3.839920 3.027268 3.001951 4.112887 4.937949 12 C 4.893243 4.036501 3.455606 4.195595 5.283282 13 C 5.620344 4.464518 3.587877 4.303730 5.674834 14 C 5.039208 3.732598 2.647630 3.340620 4.819767 15 C 3.622783 2.263932 1.394000 2.591772 3.852065 16 C 3.579449 2.309913 2.274279 3.677269 4.641765 17 H 4.540690 3.818721 4.016825 5.194624 5.944035 18 H 4.677949 4.043072 3.315343 3.677104 4.675048 19 H 6.440695 5.365089 4.339595 4.755760 6.158487 20 H 5.327395 4.162150 2.850892 3.015890 4.552072 21 H 5.753022 4.334418 3.379957 4.152818 5.622051 22 H 6.228888 4.986047 4.299282 5.215840 6.571598 23 H 5.769895 5.011979 4.539992 5.253230 6.276210 24 H 3.155884 2.764459 2.941846 3.852504 4.371486 25 H 1.109734 2.137878 3.252568 3.917418 3.479889 26 H 2.176217 2.939145 3.020667 2.759484 2.172336 27 H 2.763737 3.069935 2.932948 2.176628 1.107034 28 H 3.905002 3.274248 2.139164 1.108299 2.184177 29 H 4.353326 3.050913 3.170299 4.616686 5.587250 30 H 2.191587 1.086002 2.194770 3.495819 3.832990 6 7 8 9 10 6 C 0.000000 7 H 2.179776 0.000000 8 H 2.963190 4.509869 0.000000 9 H 2.180353 3.893613 2.407722 0.000000 10 H 1.104607 2.407812 3.900882 2.478881 0.000000 11 C 4.413351 4.812248 4.012223 5.702580 5.389300 12 C 5.069689 5.927662 3.736190 5.842148 6.090022 13 C 5.832466 6.547677 3.919301 6.246088 6.919305 14 C 5.277793 5.816036 3.252955 5.466270 6.378474 15 C 4.084926 4.376998 2.851840 4.695064 5.177227 16 C 4.403620 4.354873 3.911637 5.560668 5.435396 17 H 5.268829 5.441463 5.110013 6.727051 6.166659 18 H 4.522221 5.756553 3.004194 5.071761 5.502708 19 H 6.441666 7.396765 4.168253 6.568274 7.506836 20 H 5.272579 6.092329 2.768120 5.018564 6.338707 21 H 6.146313 6.409582 4.216997 6.316802 7.237225 22 H 6.648149 7.101146 4.950434 7.226118 7.734459 23 H 5.943371 6.820051 4.712743 6.778350 6.906474 24 H 3.598148 4.197597 3.746880 5.084959 4.489932 25 H 2.180838 1.768969 4.388577 4.328926 2.610799 26 H 1.107079 3.070049 2.772272 2.536978 1.770773 27 H 2.173277 2.763194 3.070347 1.770022 2.537606 28 H 3.476609 4.361709 1.770520 2.626274 4.328676 29 H 5.353947 4.978092 4.917158 6.548851 6.349437 30 H 3.497356 2.466386 4.261470 4.927095 4.314818 11 12 13 14 15 11 C 0.000000 12 C 1.565807 0.000000 13 C 2.634266 1.550354 0.000000 14 C 3.138953 2.621988 1.562695 0.000000 15 C 2.423396 2.663809 2.420442 1.482026 0.000000 16 C 1.496575 2.446033 2.677250 2.465106 1.433798 17 H 1.103580 2.211473 3.249873 3.976091 3.362209 18 H 2.177712 1.106024 2.169829 2.923427 2.906965 19 H 3.562159 2.174806 1.103442 2.189283 3.309642 20 H 3.917868 3.195468 2.212619 1.104442 2.145184 21 H 3.882331 3.487437 2.201156 1.104908 2.165143 22 H 2.943087 2.172950 1.105828 2.180304 2.980627 23 H 2.190426 1.103157 2.173595 3.551950 3.728033 24 H 1.104121 2.193458 3.466212 3.818570 2.883294 25 H 3.636232 4.863171 5.822419 5.511575 4.105350 26 H 3.962209 4.456811 5.410861 5.133314 4.080387 27 H 5.630457 6.106421 6.361333 5.315999 4.290921 28 H 4.920032 4.872082 4.643575 3.421084 2.970850 29 H 2.210782 3.122758 3.089317 2.924381 2.196754 30 H 3.292165 4.479569 4.777516 4.029394 2.588868 16 17 18 19 20 16 C 0.000000 17 H 2.153177 0.000000 18 H 3.050428 2.998648 0.000000 19 H 3.753336 4.156432 2.449652 0.000000 20 H 3.383819 4.854981 3.138350 2.363989 0.000000 21 H 2.954728 4.556123 3.956875 2.750275 1.771557 22 H 2.869275 3.224998 3.072305 1.772467 3.027783 23 H 3.304722 2.342992 1.774188 2.504267 4.117175 24 H 2.187024 1.767951 2.295534 4.271891 4.404657 25 H 3.690881 4.120820 4.726783 6.677747 5.927587 26 H 4.307402 4.802798 3.790572 5.935892 5.129219 27 H 5.090841 6.599923 5.611368 6.907193 5.073927 28 H 4.261311 5.997084 4.422980 4.999885 2.885970 29 H 1.080241 2.402765 3.928493 4.188350 3.970535 30 H 2.280273 3.857580 4.722440 5.778987 4.643078 21 22 23 24 25 21 H 0.000000 22 H 2.328108 0.000000 23 H 4.294724 2.452109 0.000000 24 H 4.684279 3.959705 2.774226 0.000000 25 H 6.250857 6.345354 5.583186 2.817597 0.000000 26 H 6.112539 6.270815 5.221130 3.042327 2.409154 27 H 5.961053 7.181236 7.140527 5.133735 3.825959 28 H 4.028500 5.515995 5.945827 4.820690 4.873037 29 H 3.037921 2.885221 3.788532 3.044527 4.399742 30 H 4.395238 5.076135 5.393252 3.257011 2.591907 26 27 28 29 30 26 H 0.000000 27 H 3.087634 0.000000 28 H 3.824472 2.406825 0.000000 29 H 5.329111 5.916312 5.070678 0.000000 30 H 3.954820 3.850978 4.034342 2.638772 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.310196 -1.276231 -0.307160 2 6 0 -1.085545 -0.749586 -0.987453 3 6 0 -0.510448 0.464271 -0.581066 4 6 0 -1.253703 1.531908 0.152768 5 6 0 -2.709486 1.117712 0.427896 6 6 0 -2.793509 -0.361883 0.832292 7 1 0 -3.122334 -1.405528 -1.052942 8 1 0 -0.734900 1.751468 1.108644 9 1 0 -3.140026 1.755492 1.220351 10 1 0 -3.829881 -0.622972 1.111438 11 6 0 1.438753 -1.560603 0.473548 12 6 0 2.256688 -0.481604 1.259992 13 6 0 2.941642 0.601154 0.387024 14 6 0 1.991069 1.330958 -0.615879 15 6 0 0.859490 0.398257 -0.830358 16 6 0 1.209725 -0.990774 -0.891216 17 1 0 1.999808 -2.509125 0.415135 18 1 0 1.568009 0.022133 1.963739 19 1 0 3.413335 1.347926 1.048402 20 1 0 1.642978 2.293396 -0.200744 21 1 0 2.534510 1.567238 -1.548438 22 1 0 3.757562 0.126402 -0.188944 23 1 0 3.025206 -0.985618 1.870159 24 1 0 0.506794 -1.782633 1.022400 25 1 0 -2.102307 -2.291953 0.088568 26 1 0 -2.174544 -0.533681 1.733952 27 1 0 -3.322966 1.289611 -0.477431 28 1 0 -1.228150 2.473829 -0.430720 29 1 0 1.813760 -1.380168 -1.697712 30 1 0 -0.813733 -1.257292 -1.908188 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7343768 0.6661668 0.5957155 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.5256934701 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= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\product opt TS pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000263 -0.000087 0.000015 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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) = 0.903659412029E-01 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 1.0021 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 0.000030764 0.000049889 -0.000043719 2 6 -0.000044418 -0.000023348 0.000016421 3 6 -0.000025845 -0.000006953 0.000020883 4 6 0.000036784 -0.000012219 -0.000016007 5 6 -0.000000812 -0.000024260 0.000000476 6 6 0.000004569 0.000013236 0.000010695 7 1 0.000002359 0.000002170 0.000001553 8 1 0.000000581 0.000010425 -0.000002389 9 1 -0.000005499 -0.000010712 -0.000006444 10 1 0.000000539 0.000004202 0.000002121 11 6 0.000012468 0.000007204 0.000010997 12 6 0.000004006 0.000000475 0.000006878 13 6 0.000005269 -0.000007309 0.000008617 14 6 -0.000002868 -0.000003568 0.000022581 15 6 -0.000013090 -0.000064660 -0.000032283 16 6 0.000005536 0.000044894 -0.000010037 17 1 -0.000003532 0.000002073 0.000002972 18 1 0.000001829 0.000002614 0.000001621 19 1 0.000003854 0.000000501 -0.000003136 20 1 -0.000003004 0.000004173 0.000003743 21 1 0.000002249 -0.000003118 0.000003213 22 1 -0.000001776 0.000004588 -0.000000561 23 1 0.000002964 -0.000002185 -0.000004114 24 1 0.000022933 -0.000009584 -0.000000653 25 1 -0.000012847 -0.000010410 -0.000005444 26 1 0.000003525 0.000001730 0.000003265 27 1 0.000001941 0.000006604 -0.000008274 28 1 0.000005930 -0.000009135 0.000008370 29 1 0.000005574 0.000003318 0.000013227 30 1 -0.000039985 0.000029365 -0.000004574 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064660 RMS 0.000016679 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000047048 RMS 0.000010379 Search for a saddle point. Step number 26 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 19 20 21 22 23 24 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03226 -0.00003 0.00114 0.00162 0.00276 Eigenvalues --- 0.00702 0.00906 0.00948 0.01277 0.01443 Eigenvalues --- 0.01765 0.02186 0.02428 0.02525 0.02966 Eigenvalues --- 0.02988 0.03050 0.03062 0.03100 0.03112 Eigenvalues --- 0.03202 0.03401 0.03419 0.03632 0.03774 Eigenvalues --- 0.03876 0.04392 0.04413 0.04731 0.05092 Eigenvalues --- 0.05502 0.05643 0.06029 0.06465 0.06514 Eigenvalues --- 0.06547 0.06652 0.06711 0.07036 0.07073 Eigenvalues --- 0.07187 0.07309 0.07620 0.08450 0.09168 Eigenvalues --- 0.09197 0.09570 0.09584 0.11135 0.13591 Eigenvalues --- 0.13788 0.16083 0.16124 0.22392 0.23805 Eigenvalues --- 0.24206 0.24477 0.24978 0.25095 0.25320 Eigenvalues --- 0.25404 0.25406 0.25431 0.25433 0.25458 Eigenvalues --- 0.25466 0.25994 0.26065 0.26583 0.27347 Eigenvalues --- 0.27411 0.27567 0.31045 0.31367 0.32478 Eigenvalues --- 0.33920 0.34133 0.34585 0.34772 0.38383 Eigenvalues --- 0.39111 0.45440 0.45500 0.57669 Eigenvectors required to have negative eigenvalues: R6 D24 D23 D20 D37 1 0.61525 0.26741 0.19323 0.17029 -0.16779 A8 D39 D33 A62 D38 1 0.16641 -0.14552 0.13880 -0.13580 -0.13364 RFO step: Lambda0=2.481766685D-09 Lambda=-2.80826403D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.819 Iteration 1 RMS(Cart)= 0.16416916 RMS(Int)= 0.08424893 Iteration 2 RMS(Cart)= 0.11719266 RMS(Int)= 0.01632427 Iteration 3 RMS(Cart)= 0.01795329 RMS(Int)= 0.00599685 Iteration 4 RMS(Cart)= 0.00049206 RMS(Int)= 0.00597919 Iteration 5 RMS(Cart)= 0.00000192 RMS(Int)= 0.00597919 Iteration 6 RMS(Cart)= 0.00000002 RMS(Int)= 0.00597919 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82823 0.00003 0.00000 -0.00241 -0.00327 2.82496 R2 2.90795 -0.00002 0.00000 -0.00038 -0.00212 2.90583 R3 2.09792 0.00000 0.00000 0.00166 0.00166 2.09957 R4 2.09709 0.00001 0.00000 -0.01235 -0.01235 2.08475 R5 2.65191 -0.00003 0.00000 -0.00319 -0.00944 2.64247 R6 4.36510 -0.00005 0.00000 0.01194 0.01092 4.37602 R7 2.05225 0.00000 0.00000 -0.00294 -0.00294 2.04931 R8 2.82246 0.00003 0.00000 -0.00493 -0.00863 2.81384 R9 2.63428 0.00001 0.00000 0.00362 0.00505 2.63933 R10 2.90708 -0.00001 0.00000 0.00929 0.01049 2.91757 R11 2.09671 0.00000 0.00000 -0.00559 -0.00559 2.09112 R12 2.09438 0.00000 0.00000 0.00835 0.00835 2.10273 R13 2.90293 -0.00004 0.00000 0.00706 0.01333 2.91626 R14 2.08737 0.00000 0.00000 0.00260 0.00260 2.08997 R15 2.09199 0.00000 0.00000 -0.00056 -0.00056 2.09143 R16 2.08740 0.00000 0.00000 -0.00170 -0.00170 2.08571 R17 2.09208 0.00000 0.00000 0.00278 0.00278 2.09486 R18 2.95895 -0.00001 0.00000 -0.00606 -0.00583 2.95312 R19 2.82812 -0.00003 0.00000 0.00459 0.00513 2.83325 R20 2.08546 0.00000 0.00000 0.00274 0.00274 2.08820 R21 2.08649 0.00002 0.00000 -0.00808 -0.00808 2.07840 R22 2.92974 0.00000 0.00000 -0.00406 -0.00456 2.92519 R23 2.09008 0.00000 0.00000 0.00059 0.00059 2.09067 R24 2.08466 0.00000 0.00000 0.00301 0.00301 2.08768 R25 2.95307 -0.00001 0.00000 0.00027 0.00005 2.95311 R26 2.08520 0.00000 0.00000 0.00302 0.00302 2.08822 R27 2.08971 0.00000 0.00000 -0.00129 -0.00129 2.08842 R28 2.80062 -0.00001 0.00000 -0.00092 -0.00074 2.79988 R29 2.08709 0.00000 0.00000 -0.00322 -0.00322 2.08387 R30 2.08797 0.00000 0.00000 0.00527 0.00527 2.09324 R31 2.70949 -0.00004 0.00000 0.01725 0.02192 2.73141 R32 2.04136 0.00001 0.00000 -0.00070 -0.00070 2.04066 A1 1.96546 0.00002 0.00000 -0.04688 -0.07837 1.88709 A2 1.91158 0.00000 0.00000 0.00010 0.00813 1.91972 A3 1.90803 -0.00001 0.00000 0.03250 0.04325 1.95128 A4 1.91438 -0.00001 0.00000 0.00583 0.01107 1.92545 A5 1.91626 0.00000 0.00000 0.01299 0.02678 1.94304 A6 1.84418 0.00001 0.00000 -0.00146 -0.00673 1.83745 A7 2.10375 -0.00001 0.00000 -0.02371 -0.03399 2.06975 A8 2.43012 0.00001 0.00000 -0.05072 -0.04618 2.38394 A9 2.01050 0.00003 0.00000 -0.01939 -0.01335 1.99715 A10 1.23559 0.00001 0.00000 0.00345 0.00384 1.23943 A11 2.14996 -0.00002 0.00000 0.04354 0.04718 2.19714 A12 1.30550 -0.00003 0.00000 0.06404 0.06298 1.36849 A13 2.16115 -0.00002 0.00000 0.02673 0.00063 2.16177 A14 1.88597 -0.00002 0.00000 0.00453 0.00757 1.89355 A15 2.22781 0.00003 0.00000 -0.03013 -0.00740 2.22041 A16 1.94586 0.00002 0.00000 0.03104 -0.00598 1.93988 A17 1.90927 0.00000 0.00000 0.01719 0.03052 1.93979 A18 1.91491 -0.00001 0.00000 -0.02929 -0.02007 1.89484 A19 1.91951 -0.00001 0.00000 0.00975 0.01894 1.93845 A20 1.92282 -0.00001 0.00000 -0.02465 -0.01382 1.90900 A21 1.84897 0.00000 0.00000 -0.00588 -0.01049 1.83849 A22 1.93711 0.00000 0.00000 0.03867 0.01612 1.95322 A23 1.91952 0.00001 0.00000 -0.01578 -0.00419 1.91533 A24 1.91384 0.00000 0.00000 -0.00288 -0.00098 1.91286 A25 1.92405 -0.00001 0.00000 -0.01224 -0.00749 1.91655 A26 1.91191 0.00000 0.00000 -0.00530 0.00342 1.91532 A27 1.85568 0.00000 0.00000 -0.00449 -0.00808 1.84760 A28 1.93928 -0.00001 0.00000 -0.01372 -0.03172 1.90755 A29 1.91916 0.00001 0.00000 0.00760 0.01786 1.93702 A30 1.91269 0.00000 0.00000 -0.00180 -0.00143 1.91126 A31 1.92357 0.00000 0.00000 0.00680 0.01313 1.93670 A32 1.91059 0.00000 0.00000 -0.00256 0.00175 1.91234 A33 1.85674 0.00000 0.00000 0.00444 0.00160 1.85834 A34 1.85000 0.00000 0.00000 0.03114 0.02991 1.87990 A35 1.93188 0.00000 0.00000 -0.00877 -0.00771 1.92418 A36 1.90691 0.00001 0.00000 -0.01215 -0.01276 1.89415 A37 1.93563 0.00000 0.00000 -0.01619 -0.01641 1.91922 A38 1.98308 -0.00001 0.00000 0.01068 0.01167 1.99476 A39 1.85730 0.00000 0.00000 -0.00554 -0.00580 1.85150 A40 2.01445 -0.00001 0.00000 0.02607 0.02422 2.03866 A41 1.88407 0.00000 0.00000 -0.00084 -0.00034 1.88373 A42 1.90380 0.00000 0.00000 -0.01112 -0.01055 1.89325 A43 1.89156 0.00000 0.00000 -0.00301 -0.00320 1.88836 A44 1.89942 0.00000 0.00000 -0.01211 -0.01089 1.88853 A45 1.86495 0.00000 0.00000 -0.00050 -0.00081 1.86414 A46 2.00290 -0.00001 0.00000 0.02754 0.02379 2.02670 A47 1.90077 0.00000 0.00000 -0.01714 -0.01582 1.88495 A48 1.89592 0.00000 0.00000 0.00135 0.00215 1.89807 A49 1.90565 0.00000 0.00000 -0.01334 -0.01215 1.89351 A50 1.89130 0.00000 0.00000 0.00041 0.00135 1.89266 A51 1.86223 0.00000 0.00000 -0.00037 -0.00093 1.86130 A52 1.83736 -0.00001 0.00000 0.02367 0.02043 1.85779 A53 1.93634 0.00000 0.00000 0.00573 0.00638 1.94273 A54 1.92022 0.00001 0.00000 -0.02158 -0.02084 1.89938 A55 1.94140 0.00000 0.00000 0.01501 0.01551 1.95690 A56 1.96923 0.00000 0.00000 -0.02302 -0.02189 1.94734 A57 1.86075 0.00000 0.00000 -0.00021 -0.00054 1.86021 A58 2.33876 0.00000 0.00000 -0.02484 -0.02096 2.31780 A59 1.86871 0.00000 0.00000 0.00045 -0.00366 1.86504 A60 2.01454 0.00000 0.00000 0.00730 0.00572 2.02026 A61 1.80268 -0.00002 0.00000 0.00935 0.00922 1.81190 A62 1.22164 0.00000 0.00000 -0.00274 -0.00263 1.21901 A63 2.16779 0.00000 0.00000 0.02503 0.02556 2.19334 A64 1.94716 0.00000 0.00000 0.02267 0.01906 1.96622 A65 2.04655 0.00002 0.00000 -0.03184 -0.03205 2.01450 A66 2.11471 0.00000 0.00000 -0.00357 -0.00059 2.11412 D1 -0.01300 0.00000 0.00000 -0.32822 -0.32223 -0.33524 D2 1.65728 0.00001 0.00000 -0.38737 -0.38479 1.27249 D3 -2.95302 0.00000 0.00000 -0.33580 -0.32719 3.00297 D4 2.12217 0.00000 0.00000 -0.35271 -0.35388 1.76829 D5 -2.49073 0.00001 0.00000 -0.41187 -0.41644 -2.90717 D6 -0.81785 0.00000 0.00000 -0.36029 -0.35884 -1.17669 D7 -2.14804 0.00000 0.00000 -0.33625 -0.33208 -2.48012 D8 -0.47776 0.00000 0.00000 -0.39541 -0.39464 -0.87239 D9 1.19513 0.00000 0.00000 -0.34383 -0.33704 0.85809 D10 0.72979 0.00001 0.00000 0.33221 0.32664 1.05643 D11 2.86422 0.00000 0.00000 0.33679 0.33378 -3.08519 D12 -1.38391 0.00001 0.00000 0.34551 0.34537 -1.03855 D13 -1.40381 0.00000 0.00000 0.36004 0.36030 -1.04351 D14 0.73062 0.00000 0.00000 0.36461 0.36743 1.09805 D15 2.76568 0.00000 0.00000 0.37334 0.37902 -3.13849 D16 2.86018 0.00000 0.00000 0.35105 0.34614 -3.07687 D17 -1.28858 0.00000 0.00000 0.35563 0.35327 -0.93530 D18 0.74648 0.00000 0.00000 0.36436 0.36486 1.11134 D19 -0.38995 0.00000 0.00000 -0.07474 -0.06699 -0.45694 D20 2.62314 0.00001 0.00000 -0.06872 -0.06118 2.56195 D21 -2.77279 -0.00001 0.00000 -0.01450 -0.01287 -2.78567 D22 0.24029 -0.00001 0.00000 -0.00848 -0.00707 0.23323 D23 2.53345 0.00001 0.00000 -0.07485 -0.07013 2.46332 D24 -0.73665 0.00001 0.00000 -0.06883 -0.06433 -0.80098 D25 -0.34822 0.00001 0.00000 0.07115 0.07750 -0.27072 D26 -2.24045 0.00001 0.00000 0.05005 0.06020 -2.18025 D27 2.04022 0.00001 0.00000 0.05816 0.06461 2.10483 D28 1.65593 0.00001 0.00000 0.03075 0.02603 1.68196 D29 -0.23630 0.00000 0.00000 0.00965 0.00873 -0.22757 D30 -2.23881 0.00000 0.00000 0.01776 0.01314 -2.22568 D31 -2.28770 -0.00001 0.00000 0.03606 0.03743 -2.25028 D32 2.10325 -0.00001 0.00000 0.01496 0.02013 2.12338 D33 0.10074 -0.00001 0.00000 0.02307 0.02453 0.12527 D34 0.02083 0.00000 0.00000 0.44693 0.44616 0.46699 D35 2.14775 0.00001 0.00000 0.49141 0.48778 2.63552 D36 -2.11415 0.00000 0.00000 0.47758 0.48073 -1.63342 D37 -2.96627 0.00001 0.00000 0.43583 0.43796 -2.52832 D38 -0.83936 0.00001 0.00000 0.48031 0.47957 -0.35978 D39 1.18193 0.00001 0.00000 0.46648 0.47253 1.65446 D40 -3.12954 0.00000 0.00000 0.06531 0.06586 -3.06369 D41 -0.38845 0.00000 0.00000 0.01511 0.01390 -0.37455 D42 -0.12281 -0.00001 0.00000 0.07722 0.07274 -0.05008 D43 2.61828 0.00000 0.00000 0.02701 0.02078 2.63906 D44 0.70235 0.00000 0.00000 -0.40741 -0.40474 0.29761 D45 2.83616 0.00000 0.00000 -0.40767 -0.40627 2.42990 D46 -1.41236 0.00000 0.00000 -0.42397 -0.41901 -1.83138 D47 -1.41863 0.00000 0.00000 -0.45657 -0.45305 -1.87168 D48 0.71518 -0.00001 0.00000 -0.45683 -0.45458 0.26061 D49 2.74984 -0.00001 0.00000 -0.47313 -0.46732 2.28252 D50 2.83278 0.00000 0.00000 -0.44067 -0.44315 2.38963 D51 -1.31659 -0.00001 0.00000 -0.44093 -0.44468 -1.76127 D52 0.71807 0.00000 0.00000 -0.45723 -0.45742 0.26064 D53 -1.09535 0.00001 0.00000 0.03201 0.04286 -1.05249 D54 3.05597 0.00000 0.00000 0.02700 0.03298 3.08895 D55 1.01958 0.00000 0.00000 0.01918 0.02224 1.04182 D56 3.05665 0.00000 0.00000 0.03423 0.04246 3.09911 D57 0.92479 0.00000 0.00000 0.02921 0.03257 0.95736 D58 -1.11160 0.00000 0.00000 0.02139 0.02184 -1.08976 D59 1.02049 0.00001 0.00000 0.04993 0.05459 1.07509 D60 -1.11137 0.00000 0.00000 0.04492 0.04471 -1.06667 D61 3.13543 0.00000 0.00000 0.03710 0.03397 -3.11379 D62 -0.29748 0.00000 0.00000 -0.02052 -0.01931 -0.31680 D63 1.82121 0.00000 0.00000 -0.00759 -0.00719 1.81402 D64 -2.44167 0.00000 0.00000 -0.01449 -0.01383 -2.45551 D65 1.80271 0.00000 0.00000 -0.02601 -0.02534 1.77737 D66 -2.36178 0.00000 0.00000 -0.01308 -0.01323 -2.37501 D67 -0.34148 0.00000 0.00000 -0.01998 -0.01987 -0.36135 D68 -2.44076 0.00000 0.00000 -0.04516 -0.04419 -2.48495 D69 -0.32207 0.00000 0.00000 -0.03224 -0.03207 -0.35414 D70 1.69824 0.00000 0.00000 -0.03914 -0.03871 1.65952 D71 -2.01815 0.00000 0.00000 0.08971 0.09045 -1.92771 D72 -0.73600 -0.00001 0.00000 0.09286 0.09334 -0.64266 D73 1.81314 0.00000 0.00000 0.07357 0.07410 1.88724 D74 2.16727 0.00000 0.00000 0.09030 0.09091 2.25818 D75 -2.83376 -0.00001 0.00000 0.09345 0.09380 -2.73996 D76 -0.28462 0.00001 0.00000 0.07416 0.07457 -0.21005 D77 0.07610 0.00000 0.00000 0.10178 0.10228 0.17838 D78 1.35825 0.00000 0.00000 0.10493 0.10517 1.46342 D79 -2.37580 0.00001 0.00000 0.08564 0.08594 -2.28986 D80 0.91823 0.00001 0.00000 -0.11255 -0.11269 0.80554 D81 3.06004 0.00000 0.00000 -0.12377 -0.12427 2.93577 D82 -1.20126 0.00000 0.00000 -0.13274 -0.13269 -1.33395 D83 -1.19642 0.00000 0.00000 -0.12679 -0.12644 -1.32285 D84 0.94539 0.00000 0.00000 -0.13802 -0.13802 0.80738 D85 2.96728 0.00000 0.00000 -0.14698 -0.14644 2.82084 D86 3.06474 0.00000 0.00000 -0.11811 -0.11804 2.94670 D87 -1.07664 0.00000 0.00000 -0.12933 -0.12962 -1.20626 D88 0.94525 0.00000 0.00000 -0.13830 -0.13804 0.80721 D89 -0.40343 0.00000 0.00000 0.14760 0.14763 -0.25580 D90 1.69850 0.00000 0.00000 0.18302 0.18290 1.88139 D91 -2.52993 0.00000 0.00000 0.17281 0.17316 -2.35677 D92 -2.54260 0.00000 0.00000 0.16082 0.16110 -2.38150 D93 -0.44068 0.00000 0.00000 0.19623 0.19637 -0.24431 D94 1.61408 0.00000 0.00000 0.18602 0.18663 1.80071 D95 1.71858 0.00000 0.00000 0.16820 0.16795 1.88653 D96 -2.46268 0.00000 0.00000 0.20361 0.20322 -2.25947 D97 -0.40792 0.00000 0.00000 0.19340 0.19348 -0.21445 D98 2.05358 -0.00001 0.00000 -0.13740 -0.13816 1.91541 D99 -0.66263 -0.00002 0.00000 -0.08217 -0.08045 -0.74308 D100 -0.04502 0.00000 0.00000 -0.16685 -0.16779 -0.21281 D101 -2.76123 -0.00001 0.00000 -0.11162 -0.11008 -2.87130 D102 -2.13522 0.00000 0.00000 -0.16135 -0.16279 -2.29801 D103 1.43176 -0.00001 0.00000 -0.10611 -0.10508 1.32668 D104 0.23497 0.00000 0.00000 -0.00989 -0.00989 0.22508 D105 -1.45520 0.00002 0.00000 -0.01217 -0.01323 -1.46843 D106 2.30525 0.00000 0.00000 0.01839 0.01881 2.32405 D107 3.06082 0.00000 0.00000 -0.05760 -0.05828 3.00254 D108 1.37065 0.00003 0.00000 -0.05987 -0.06162 1.30902 D109 -1.15209 0.00001 0.00000 -0.02932 -0.02959 -1.18168 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 1.244867 0.001800 NO RMS Displacement 0.275335 0.001200 NO Predicted change in Energy=-2.419001D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.199616 -1.445173 0.407440 2 6 0 1.095464 -0.758489 1.145042 3 6 0 0.633987 0.471296 0.665453 4 6 0 1.461480 1.410812 -0.140610 5 6 0 2.558712 0.656579 -0.922201 6 6 0 2.265819 -0.855963 -1.011352 7 1 0 3.164352 -1.288340 0.935753 8 1 0 0.831454 2.014062 -0.821535 9 1 0 2.651573 1.080969 -1.939270 10 1 0 3.030481 -1.371189 -1.617988 11 6 0 -1.552040 -1.455804 -0.186417 12 6 0 -2.168823 -0.378303 -1.135455 13 6 0 -2.697262 0.916373 -0.471608 14 6 0 -1.758848 1.578682 0.588024 15 6 0 -0.733778 0.565662 0.931920 16 6 0 -1.219853 -0.783601 1.111915 17 1 0 -2.275818 -2.272796 -0.013907 18 1 0 -1.397900 -0.096355 -1.877182 19 1 0 -2.897913 1.652574 -1.270896 20 1 0 -1.310191 2.508510 0.200530 21 1 0 -2.362664 1.863477 1.471931 22 1 0 -3.668262 0.698372 0.008997 23 1 0 -2.999175 -0.841404 -1.698062 24 1 0 -0.689700 -1.914415 -0.692086 25 1 0 2.056827 -2.538785 0.381481 26 1 0 1.296488 -1.016835 -1.524582 27 1 0 3.539432 0.819386 -0.435839 28 1 0 1.936739 2.144447 0.547904 29 1 0 -1.858750 -1.040524 1.943734 30 1 0 0.868325 -1.188540 2.114314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494906 0.000000 3 C 2.488095 1.398334 0.000000 4 C 3.000309 2.548085 1.489017 0.000000 5 C 2.512819 2.901208 2.501908 1.543914 0.000000 6 C 1.537701 2.455457 2.690012 2.558011 1.543216 7 H 1.111047 2.145890 3.093886 3.368049 2.757083 8 H 3.917723 3.409423 2.151803 1.106572 2.199162 9 H 3.477457 3.913830 3.350662 2.181811 1.105965 10 H 2.190473 3.428415 3.788408 3.519082 2.195115 11 C 3.798381 3.044389 3.036133 4.159433 4.679938 12 C 4.754156 4.000097 3.438143 4.167703 4.844176 13 C 5.507181 4.450111 3.547988 4.201090 5.281646 14 C 4.984551 3.730916 2.637794 3.305995 4.666088 15 C 3.594904 2.268242 1.396671 2.585296 3.779751 16 C 3.553411 2.315689 2.282721 3.684265 4.526511 17 H 4.570777 3.873219 4.056912 5.249040 5.725287 18 H 4.470004 3.973553 3.303904 3.669235 4.139284 19 H 6.196584 5.253289 4.197521 4.510023 5.557729 20 H 5.290857 4.165641 2.854159 3.000579 4.433800 21 H 5.735390 4.352035 3.401249 4.174838 5.604321 22 H 6.259835 5.109415 4.357963 5.181139 6.296354 23 H 5.641375 4.985598 4.528714 5.234078 5.808272 24 H 3.126867 2.810340 3.047404 3.998604 4.149114 25 H 1.103201 2.162568 3.341512 4.028193 3.487382 26 H 2.175275 2.689618 2.729412 2.799298 2.180914 27 H 2.763051 3.310869 3.126599 2.180557 1.106737 28 H 3.601972 3.080805 2.123774 1.112719 2.182157 29 H 4.358242 3.073244 3.183290 4.623576 5.532423 30 H 2.179820 1.084447 2.215665 3.491869 3.934756 6 7 8 9 10 6 C 0.000000 7 H 2.187585 0.000000 8 H 3.214106 4.408666 0.000000 9 H 2.182096 3.760628 2.330843 0.000000 10 H 1.103709 2.558589 4.114606 2.501973 0.000000 11 C 3.951756 4.850944 4.257275 5.213259 4.801672 12 C 4.462019 5.793171 3.850145 5.100178 5.315207 13 C 5.297610 6.418718 3.712035 5.548978 6.273290 14 C 4.968244 5.707769 2.980953 5.107519 6.042012 15 C 3.846414 4.316567 2.760873 4.468766 4.941970 16 C 4.082084 4.416678 3.971525 5.270132 5.085565 17 H 4.860945 5.609497 5.355797 6.263701 5.616296 18 H 3.840508 5.490681 3.246270 4.217603 4.615511 19 H 5.746673 7.090087 3.773696 5.618741 6.664043 20 H 5.057290 5.914234 2.423992 4.723578 6.099222 21 H 5.914804 6.385088 3.935105 6.114833 7.006902 22 H 6.218551 7.175689 4.761120 6.624382 7.197452 23 H 5.309609 6.717574 4.857541 5.973664 6.053416 24 H 3.155526 4.230313 4.214689 4.657457 3.871969 25 H 2.194437 1.759956 4.865923 4.340764 2.511805 26 H 1.108552 3.100948 3.145929 2.531601 1.772293 27 H 2.181765 2.542530 2.984821 1.765509 2.540693 28 H 3.397356 3.666264 1.764658 2.797858 4.271657 29 H 5.077269 5.129229 4.920813 6.318343 6.058034 30 H 3.439969 2.582771 4.344794 4.976163 4.317217 11 12 13 14 15 11 C 0.000000 12 C 1.562723 0.000000 13 C 2.649546 1.547943 0.000000 14 C 3.138572 2.639745 1.562720 0.000000 15 C 2.450827 2.687836 2.438884 1.481635 0.000000 16 C 1.499290 2.472951 2.753216 2.478984 1.445399 17 H 1.105030 2.204183 3.249293 3.932361 3.365906 18 H 2.174982 1.106335 2.165548 3.002212 2.961483 19 H 3.556611 2.162031 1.105040 2.181402 3.273722 20 H 3.990489 3.294814 2.215995 1.102736 2.154493 21 H 3.798007 3.444070 2.187763 1.107697 2.151559 22 H 3.026063 2.171938 1.105146 2.180843 3.079057 23 H 2.181000 1.104750 2.164514 3.552663 3.745486 24 H 1.099843 2.178077 3.477395 3.870851 2.964814 25 H 3.810416 4.982459 5.938623 5.617435 4.210469 26 H 3.177655 3.545070 4.560273 4.531544 3.558184 27 H 5.582274 5.874359 6.237550 5.449459 4.493936 28 H 5.066814 5.104273 4.901176 3.738859 3.125970 29 H 2.191819 3.164820 3.219693 2.950961 2.206618 30 H 3.350068 4.521256 4.881707 4.109638 2.653680 16 17 18 19 20 16 C 0.000000 17 H 2.144817 0.000000 18 H 3.072249 2.996570 0.000000 19 H 3.798503 4.168400 2.382515 0.000000 20 H 3.417130 4.882552 3.333152 2.327785 0.000000 21 H 2.905624 4.395909 3.998534 2.802512 1.772069 22 H 3.067145 3.281351 3.056764 1.772587 2.978890 23 H 3.326455 2.325620 1.775180 2.532321 4.204669 24 H 2.194134 1.761855 2.282837 4.234931 4.554563 25 H 3.788250 4.358772 4.796057 6.696812 6.069987 26 H 3.652052 4.076880 2.869031 4.978263 4.711565 27 H 5.255083 6.599754 5.224299 6.544535 5.174645 28 H 4.342309 6.129707 4.692766 5.188818 3.285691 29 H 1.079870 2.350488 3.962731 4.320472 3.991907 30 H 2.351439 3.948490 4.718124 5.806559 4.698583 21 22 23 24 25 21 H 0.000000 22 H 2.280840 0.000000 23 H 4.215493 2.394292 0.000000 24 H 4.664145 4.023680 2.738068 0.000000 25 H 6.332527 6.587455 5.724400 3.014265 0.000000 26 H 5.537570 5.471978 4.302743 2.333162 2.554902 27 H 6.290028 7.222421 6.863294 5.042310 3.760777 28 H 4.406545 5.813569 6.190550 4.991004 4.687727 29 H 2.984920 3.168801 3.821373 3.012956 4.474054 30 H 4.490741 5.345411 5.441716 3.290930 2.497681 26 27 28 29 30 26 H 0.000000 27 H 3.096427 0.000000 28 H 3.833904 2.300470 0.000000 29 H 4.688848 6.185628 5.147632 0.000000 30 H 3.668020 4.203554 3.834574 2.736410 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.346938 -1.174824 -0.359955 2 6 0 -1.133460 -0.716476 -1.103011 3 6 0 -0.533602 0.489057 -0.725918 4 6 0 -1.261696 1.606641 -0.064058 5 6 0 -2.478966 1.085503 0.729882 6 6 0 -2.391536 -0.433693 0.986618 7 1 0 -3.260783 -0.954352 -0.952158 8 1 0 -0.585403 2.194472 0.585238 9 1 0 -2.555643 1.624526 1.692552 10 1 0 -3.240954 -0.779996 1.600407 11 6 0 1.343967 -1.597397 0.431471 12 6 0 2.058882 -0.511538 1.298598 13 6 0 2.779218 0.627252 0.536756 14 6 0 1.979182 1.286060 -0.632863 15 6 0 0.844212 0.380243 -0.927108 16 6 0 1.155219 -1.031200 -0.943907 17 1 0 1.960191 -2.513271 0.381130 18 1 0 1.302820 -0.056467 1.965873 19 1 0 3.042999 1.413277 1.267301 20 1 0 1.641743 2.301317 -0.365626 21 1 0 2.650007 1.395868 -1.507465 22 1 0 3.731458 0.237797 0.133134 23 1 0 2.797934 -1.013337 1.948578 24 1 0 0.409280 -1.886282 0.934026 25 1 0 -2.350513 -2.268621 -0.216259 26 1 0 -1.473069 -0.660345 1.564490 27 1 0 -3.409530 1.318379 0.177899 28 1 0 -1.608393 2.316753 -0.847437 29 1 0 1.787398 -1.454488 -1.710260 30 1 0 -0.926434 -1.272993 -2.010454 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6106045 0.7153864 0.6511283 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.4215034487 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= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\product opt TS pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999931 -0.006361 -0.008368 0.005207 Ang= -1.34 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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) = 0.946506314829E-01 A.U. after 17 cycles NFock= 16 Conv=0.48D-08 -V/T= 1.0022 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 0.000776936 0.001578172 -0.003530185 2 6 -0.001422197 -0.011387815 0.007301462 3 6 -0.013989645 0.007767643 0.003265078 4 6 0.005287174 0.000936611 0.000386319 5 6 -0.000598403 -0.000976974 -0.003946468 6 6 0.005310734 0.002188392 -0.001555547 7 1 -0.000164766 -0.000143250 -0.000053626 8 1 -0.000134088 -0.001669046 -0.000762953 9 1 -0.000288166 -0.000472121 0.000465818 10 1 0.000316825 0.001130391 0.000623158 11 6 0.000875688 0.002557295 0.001130272 12 6 -0.000022466 0.000084696 0.000557542 13 6 0.001079651 0.000042781 0.000336581 14 6 -0.001504339 -0.001469707 0.004379159 15 6 0.002422803 -0.008637212 -0.005737548 16 6 0.002105874 0.006739038 -0.003313300 17 1 -0.000009525 -0.000190472 0.000102989 18 1 0.000428395 -0.000009641 0.000277431 19 1 -0.000686156 0.000198319 0.000240115 20 1 0.000365429 -0.000332467 -0.000523445 21 1 0.000559561 0.001014867 0.000066502 22 1 0.000322440 -0.000264127 0.000517617 23 1 0.000312923 0.000015476 -0.000555642 24 1 0.002560440 -0.000916204 0.000329457 25 1 -0.001755440 -0.000855270 -0.000511494 26 1 0.000787907 -0.000181066 -0.000625247 27 1 -0.000529134 -0.000696165 -0.000140419 28 1 -0.000538281 0.000027286 -0.000953278 29 1 0.001630483 0.000892282 0.001958731 30 1 -0.003500657 0.003028288 0.000270922 ------------------------------------------------------------------- Cartesian Forces: Max 0.013989645 RMS 0.002998655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006206802 RMS 0.001397029 Search for a saddle point. Step number 27 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03242 0.00088 0.00116 0.00163 0.00281 Eigenvalues --- 0.00702 0.00912 0.00951 0.01279 0.01453 Eigenvalues --- 0.01765 0.02187 0.02428 0.02527 0.02961 Eigenvalues --- 0.02988 0.03050 0.03061 0.03098 0.03111 Eigenvalues --- 0.03190 0.03400 0.03418 0.03634 0.03733 Eigenvalues --- 0.03873 0.04396 0.04408 0.04752 0.05100 Eigenvalues --- 0.05499 0.05655 0.06060 0.06469 0.06513 Eigenvalues --- 0.06549 0.06651 0.06709 0.07031 0.07067 Eigenvalues --- 0.07192 0.07310 0.07639 0.08444 0.09178 Eigenvalues --- 0.09200 0.09560 0.09579 0.11094 0.13562 Eigenvalues --- 0.14023 0.15574 0.15964 0.22395 0.23727 Eigenvalues --- 0.24132 0.24405 0.24955 0.25110 0.25344 Eigenvalues --- 0.25406 0.25411 0.25430 0.25433 0.25457 Eigenvalues --- 0.25465 0.25982 0.26064 0.26589 0.27256 Eigenvalues --- 0.27398 0.27577 0.30999 0.31331 0.32369 Eigenvalues --- 0.33799 0.33971 0.34241 0.34682 0.37922 Eigenvalues --- 0.38839 0.45438 0.45533 0.57702 Eigenvectors required to have negative eigenvalues: R6 D24 D23 D37 D20 1 0.61307 0.27398 0.19847 -0.17366 0.17331 A8 D39 D38 A62 D33 1 0.16743 -0.15220 -0.13911 -0.13561 0.13373 RFO step: Lambda0=1.986990185D-04 Lambda=-4.64047634D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06679524 RMS(Int)= 0.00204797 Iteration 2 RMS(Cart)= 0.00292555 RMS(Int)= 0.00037431 Iteration 3 RMS(Cart)= 0.00000401 RMS(Int)= 0.00037429 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00037429 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82496 0.00435 0.00000 0.00901 0.00866 2.83362 R2 2.90583 0.00227 0.00000 0.00126 0.00107 2.90690 R3 2.09957 -0.00019 0.00000 0.00172 0.00172 2.10130 R4 2.08475 0.00109 0.00000 0.00550 0.00550 2.09025 R5 2.64247 0.00505 0.00000 0.01602 0.01575 2.65821 R6 4.37602 -0.00621 0.00000 -0.02201 -0.02241 4.35361 R7 2.04931 -0.00023 0.00000 -0.00195 -0.00195 2.04736 R8 2.81384 0.00529 0.00000 0.01064 0.01082 2.82466 R9 2.63933 -0.00416 0.00000 -0.00314 -0.00278 2.63654 R10 2.91757 0.00236 0.00000 -0.00021 0.00014 2.91771 R11 2.09112 -0.00036 0.00000 0.00130 0.00130 2.09242 R12 2.10273 -0.00080 0.00000 -0.00450 -0.00450 2.09823 R13 2.91626 -0.00273 0.00000 -0.01594 -0.01584 2.90042 R14 2.08997 -0.00063 0.00000 -0.00173 -0.00173 2.08824 R15 2.09143 -0.00063 0.00000 -0.00074 -0.00074 2.09068 R16 2.08571 -0.00065 0.00000 -0.00191 -0.00191 2.08380 R17 2.09486 -0.00037 0.00000 0.00072 0.00072 2.09558 R18 2.95312 -0.00109 0.00000 0.00357 0.00359 2.95671 R19 2.83325 -0.00311 0.00000 -0.00806 -0.00792 2.82533 R20 2.08820 0.00016 0.00000 -0.00042 -0.00042 2.08779 R21 2.07840 0.00224 0.00000 0.00947 0.00947 2.08787 R22 2.92519 -0.00023 0.00000 0.00748 0.00722 2.93241 R23 2.09067 0.00011 0.00000 0.00004 0.00004 2.09071 R24 2.08768 0.00004 0.00000 -0.00138 -0.00138 2.08630 R25 2.95311 -0.00169 0.00000 0.00276 0.00286 2.95597 R26 2.08822 0.00008 0.00000 -0.00102 -0.00102 2.08721 R27 2.08842 -0.00001 0.00000 -0.00006 -0.00006 2.08837 R28 2.79988 -0.00163 0.00000 -0.00422 -0.00399 2.79589 R29 2.08387 0.00005 0.00000 0.00208 0.00208 2.08595 R30 2.09324 0.00001 0.00000 -0.00357 -0.00357 2.08967 R31 2.73141 -0.00500 0.00000 -0.02721 -0.02699 2.70442 R32 2.04066 0.00033 0.00000 0.00171 0.00171 2.04237 A1 1.88709 0.00262 0.00000 0.05075 0.04869 1.93577 A2 1.91972 -0.00115 0.00000 -0.02193 -0.02139 1.89833 A3 1.95128 -0.00088 0.00000 -0.01657 -0.01583 1.93544 A4 1.92545 -0.00131 0.00000 -0.01779 -0.01691 1.90854 A5 1.94304 -0.00029 0.00000 -0.00962 -0.00890 1.93414 A6 1.83745 0.00086 0.00000 0.01236 0.01171 1.84916 A7 2.06975 -0.00050 0.00000 -0.00103 -0.00162 2.06813 A8 2.38394 0.00157 0.00000 0.02495 0.02518 2.40912 A9 1.99715 0.00303 0.00000 0.03348 0.03401 2.03116 A10 1.23943 -0.00099 0.00000 0.00007 0.00010 1.23953 A11 2.19714 -0.00245 0.00000 -0.03093 -0.03094 2.16620 A12 1.36849 -0.00215 0.00000 -0.04519 -0.04548 1.32300 A13 2.16177 -0.00374 0.00000 -0.00513 -0.00634 2.15544 A14 1.89355 -0.00155 0.00000 -0.01353 -0.01341 1.88014 A15 2.22041 0.00524 0.00000 0.01791 0.01899 2.23940 A16 1.93988 0.00270 0.00000 0.03114 0.02994 1.96982 A17 1.93979 -0.00110 0.00000 -0.01851 -0.01798 1.92181 A18 1.89484 -0.00043 0.00000 -0.00191 -0.00165 1.89320 A19 1.93845 -0.00111 0.00000 -0.01439 -0.01389 1.92456 A20 1.90900 -0.00089 0.00000 -0.00613 -0.00595 1.90305 A21 1.83849 0.00070 0.00000 0.00869 0.00846 1.84695 A22 1.95322 0.00089 0.00000 0.00898 0.00783 1.96105 A23 1.91533 0.00064 0.00000 -0.00115 -0.00065 1.91468 A24 1.91286 -0.00087 0.00000 -0.00593 -0.00572 1.90714 A25 1.91655 -0.00065 0.00000 -0.00415 -0.00383 1.91273 A26 1.91532 -0.00038 0.00000 -0.00322 -0.00284 1.91248 A27 1.84760 0.00032 0.00000 0.00518 0.00499 1.85259 A28 1.90755 0.00013 0.00000 0.01961 0.01836 1.92591 A29 1.93702 0.00083 0.00000 -0.00280 -0.00232 1.93469 A30 1.91126 -0.00038 0.00000 -0.00549 -0.00522 1.90604 A31 1.93670 -0.00020 0.00000 -0.00178 -0.00123 1.93547 A32 1.91234 -0.00044 0.00000 -0.01054 -0.01038 1.90196 A33 1.85834 0.00003 0.00000 0.00002 -0.00021 1.85813 A34 1.87990 0.00027 0.00000 -0.02118 -0.02139 1.85852 A35 1.92418 -0.00072 0.00000 0.00161 0.00198 1.92615 A36 1.89415 0.00144 0.00000 0.01807 0.01771 1.91186 A37 1.91922 0.00039 0.00000 0.00980 0.00975 1.92897 A38 1.99476 -0.00151 0.00000 -0.00884 -0.00855 1.98620 A39 1.85150 0.00012 0.00000 0.00145 0.00137 1.85287 A40 2.03866 -0.00105 0.00000 -0.00874 -0.00913 2.02953 A41 1.88373 0.00034 0.00000 0.00016 0.00024 1.88397 A42 1.89325 0.00013 0.00000 0.00319 0.00334 1.89659 A43 1.88836 0.00043 0.00000 0.00098 0.00098 1.88934 A44 1.88853 0.00040 0.00000 0.00520 0.00542 1.89396 A45 1.86414 -0.00020 0.00000 -0.00024 -0.00030 1.86383 A46 2.02670 -0.00100 0.00000 -0.00693 -0.00718 2.01951 A47 1.88495 0.00036 0.00000 0.00561 0.00580 1.89075 A48 1.89807 0.00050 0.00000 0.00000 -0.00006 1.89801 A49 1.89351 0.00006 0.00000 0.00245 0.00256 1.89606 A50 1.89266 0.00030 0.00000 -0.00043 -0.00039 1.89227 A51 1.86130 -0.00017 0.00000 -0.00021 -0.00025 1.86105 A52 1.85779 -0.00046 0.00000 -0.02257 -0.02256 1.83523 A53 1.94273 -0.00082 0.00000 -0.00517 -0.00500 1.93773 A54 1.89938 0.00142 0.00000 0.02001 0.01971 1.91909 A55 1.95690 0.00017 0.00000 -0.00196 -0.00235 1.95455 A56 1.94734 -0.00003 0.00000 0.01356 0.01380 1.96114 A57 1.86021 -0.00022 0.00000 -0.00263 -0.00261 1.85761 A58 2.31780 -0.00026 0.00000 0.02445 0.02485 2.34265 A59 1.86504 0.00076 0.00000 0.00707 0.00668 1.87172 A60 2.02026 -0.00004 0.00000 -0.01315 -0.01434 2.00593 A61 1.81190 -0.00208 0.00000 -0.02901 -0.02957 1.78233 A62 1.21901 0.00181 0.00000 0.00573 0.00592 1.22492 A63 2.19334 -0.00159 0.00000 -0.02170 -0.02130 2.17205 A64 1.96622 -0.00085 0.00000 -0.01252 -0.01319 1.95303 A65 2.01450 0.00261 0.00000 0.03537 0.03531 2.04982 A66 2.11412 -0.00087 0.00000 0.00130 0.00130 2.11542 D1 -0.33524 0.00159 0.00000 0.06087 0.06107 -0.27416 D2 1.27249 0.00042 0.00000 0.07445 0.07433 1.34682 D3 3.00297 0.00146 0.00000 0.05680 0.05711 3.06008 D4 1.76829 0.00092 0.00000 0.05738 0.05711 1.82540 D5 -2.90717 -0.00025 0.00000 0.07095 0.07037 -2.83680 D6 -1.17669 0.00079 0.00000 0.05331 0.05315 -1.12354 D7 -2.48012 0.00072 0.00000 0.04879 0.04909 -2.43103 D8 -0.87239 -0.00046 0.00000 0.06237 0.06235 -0.81004 D9 0.85809 0.00059 0.00000 0.04472 0.04513 0.90322 D10 1.05643 -0.00128 0.00000 -0.08790 -0.08855 0.96788 D11 -3.08519 -0.00090 0.00000 -0.07864 -0.07903 3.11897 D12 -1.03855 -0.00060 0.00000 -0.08365 -0.08384 -1.12238 D13 -1.04351 -0.00072 0.00000 -0.08199 -0.08209 -1.12560 D14 1.09805 -0.00034 0.00000 -0.07274 -0.07257 1.02549 D15 -3.13849 -0.00004 0.00000 -0.07774 -0.07738 3.06732 D16 -3.07687 -0.00079 0.00000 -0.08034 -0.08082 3.12549 D17 -0.93530 -0.00041 0.00000 -0.07108 -0.07130 -1.00661 D18 1.11134 -0.00011 0.00000 -0.07609 -0.07611 1.03523 D19 -0.45694 0.00098 0.00000 0.03193 0.03212 -0.42481 D20 2.56195 0.00104 0.00000 0.02720 0.02756 2.58952 D21 -2.78567 -0.00037 0.00000 0.00352 0.00347 -2.78220 D22 0.23323 -0.00031 0.00000 -0.00122 -0.00109 0.23213 D23 2.46332 0.00183 0.00000 0.04499 0.04477 2.50808 D24 -0.80098 0.00189 0.00000 0.04026 0.04021 -0.76077 D25 -0.27072 0.00186 0.00000 -0.00523 -0.00526 -0.27597 D26 -2.18025 0.00191 0.00000 -0.00132 -0.00084 -2.18108 D27 2.10483 0.00173 0.00000 -0.00815 -0.00767 2.09716 D28 1.68196 0.00023 0.00000 -0.00531 -0.00593 1.67603 D29 -0.22757 0.00028 0.00000 -0.00141 -0.00151 -0.22908 D30 -2.22568 0.00010 0.00000 -0.00823 -0.00834 -2.23402 D31 -2.25028 -0.00069 0.00000 -0.01237 -0.01238 -2.26266 D32 2.12338 -0.00064 0.00000 -0.00846 -0.00796 2.11541 D33 0.12527 -0.00082 0.00000 -0.01529 -0.01479 0.11048 D34 0.46699 -0.00080 0.00000 -0.08590 -0.08591 0.38108 D35 2.63552 -0.00107 0.00000 -0.09534 -0.09555 2.53997 D36 -1.63342 -0.00108 0.00000 -0.09625 -0.09621 -1.72963 D37 -2.52832 -0.00021 0.00000 -0.07758 -0.07751 -2.60583 D38 -0.35978 -0.00047 0.00000 -0.08702 -0.08715 -0.44693 D39 1.65446 -0.00049 0.00000 -0.08793 -0.08781 1.56665 D40 -3.06369 -0.00089 0.00000 -0.04508 -0.04544 -3.10913 D41 -0.37455 0.00039 0.00000 -0.00078 -0.00089 -0.37544 D42 -0.05008 -0.00167 0.00000 -0.05221 -0.05275 -0.10283 D43 2.63906 -0.00038 0.00000 -0.00791 -0.00821 2.63085 D44 0.29761 -0.00031 0.00000 0.04795 0.04792 0.34553 D45 2.42990 -0.00008 0.00000 0.04795 0.04790 2.47779 D46 -1.83138 0.00018 0.00000 0.05015 0.05028 -1.78109 D47 -1.87168 -0.00005 0.00000 0.05975 0.05983 -1.81185 D48 0.26061 0.00018 0.00000 0.05974 0.05981 0.32042 D49 2.28252 0.00044 0.00000 0.06194 0.06220 2.34472 D50 2.38963 0.00027 0.00000 0.06114 0.06099 2.45062 D51 -1.76127 0.00050 0.00000 0.06114 0.06097 -1.70030 D52 0.26064 0.00076 0.00000 0.06334 0.06335 0.32400 D53 -1.05249 0.00183 0.00000 0.04389 0.04434 -1.00814 D54 3.08895 0.00083 0.00000 0.03525 0.03546 3.12441 D55 1.04182 0.00118 0.00000 0.04276 0.04276 1.08458 D56 3.09911 0.00086 0.00000 0.04218 0.04256 -3.14152 D57 0.95736 -0.00014 0.00000 0.03353 0.03368 0.99104 D58 -1.08976 0.00021 0.00000 0.04104 0.04097 -1.04879 D59 1.07509 0.00106 0.00000 0.04015 0.04035 1.11543 D60 -1.06667 0.00006 0.00000 0.03151 0.03147 -1.03520 D61 -3.11379 0.00041 0.00000 0.03902 0.03876 -3.07503 D62 -0.31680 -0.00057 0.00000 -0.00502 -0.00492 -0.32172 D63 1.81402 -0.00046 0.00000 -0.00970 -0.00977 1.80424 D64 -2.45551 -0.00045 0.00000 -0.00825 -0.00827 -2.46377 D65 1.77737 -0.00036 0.00000 -0.00510 -0.00495 1.77242 D66 -2.37501 -0.00025 0.00000 -0.00978 -0.00980 -2.38480 D67 -0.36135 -0.00024 0.00000 -0.00834 -0.00829 -0.36964 D68 -2.48495 0.00022 0.00000 0.00785 0.00813 -2.47683 D69 -0.35414 0.00033 0.00000 0.00317 0.00328 -0.35086 D70 1.65952 0.00034 0.00000 0.00462 0.00478 1.66430 D71 -1.92771 -0.00197 0.00000 -0.03179 -0.03166 -1.95937 D72 -0.64266 -0.00086 0.00000 -0.03773 -0.03741 -0.68007 D73 1.88724 0.00004 0.00000 -0.00353 -0.00291 1.88434 D74 2.25818 -0.00149 0.00000 -0.02660 -0.02668 2.23150 D75 -2.73996 -0.00038 0.00000 -0.03254 -0.03243 -2.77238 D76 -0.21005 0.00052 0.00000 0.00166 0.00207 -0.20798 D77 0.17838 -0.00092 0.00000 -0.02961 -0.02968 0.14869 D78 1.46342 0.00019 0.00000 -0.03556 -0.03543 1.42799 D79 -2.28986 0.00109 0.00000 -0.00136 -0.00093 -2.29079 D80 0.80554 0.00059 0.00000 0.03490 0.03475 0.84029 D81 2.93577 0.00026 0.00000 0.03771 0.03765 2.97342 D82 -1.33395 0.00051 0.00000 0.04043 0.04040 -1.29354 D83 -1.32285 0.00054 0.00000 0.04004 0.04002 -1.28284 D84 0.80738 0.00020 0.00000 0.04285 0.04291 0.85029 D85 2.82084 0.00045 0.00000 0.04557 0.04567 2.86652 D86 2.94670 0.00034 0.00000 0.03711 0.03702 2.98372 D87 -1.20626 0.00000 0.00000 0.03992 0.03992 -1.16634 D88 0.80721 0.00025 0.00000 0.04264 0.04268 0.84989 D89 -0.25580 -0.00008 0.00000 -0.01416 -0.01406 -0.26986 D90 1.88139 -0.00067 0.00000 -0.03433 -0.03405 1.84734 D91 -2.35677 -0.00055 0.00000 -0.02829 -0.02805 -2.38482 D92 -2.38150 0.00010 0.00000 -0.01862 -0.01867 -2.40016 D93 -0.24431 -0.00049 0.00000 -0.03879 -0.03865 -0.28296 D94 1.80071 -0.00037 0.00000 -0.03274 -0.03266 1.76806 D95 1.88653 0.00010 0.00000 -0.01944 -0.01951 1.86701 D96 -2.25947 -0.00048 0.00000 -0.03960 -0.03950 -2.29897 D97 -0.21445 -0.00036 0.00000 -0.03356 -0.03350 -0.24795 D98 1.91541 -0.00053 0.00000 0.02131 0.02187 1.93728 D99 -0.74308 -0.00205 0.00000 -0.03095 -0.03021 -0.77330 D100 -0.21281 0.00069 0.00000 0.04384 0.04392 -0.16888 D101 -2.87130 -0.00083 0.00000 -0.00842 -0.00815 -2.87946 D102 -2.29801 0.00089 0.00000 0.03918 0.03931 -2.25871 D103 1.32668 -0.00063 0.00000 -0.01308 -0.01277 1.31391 D104 0.22508 0.00050 0.00000 0.00355 0.00360 0.22867 D105 -1.46843 0.00190 0.00000 0.03018 0.03050 -1.43794 D106 2.32405 -0.00043 0.00000 -0.01916 -0.01855 2.30550 D107 3.00254 0.00142 0.00000 0.04933 0.04887 3.05140 D108 1.30902 0.00283 0.00000 0.07596 0.07577 1.38479 D109 -1.18168 0.00050 0.00000 0.02662 0.02672 -1.15495 Item Value Threshold Converged? Maximum Force 0.006207 0.000450 NO RMS Force 0.001397 0.000300 NO Maximum Displacement 0.350175 0.001800 NO RMS Displacement 0.066655 0.001200 NO Predicted change in Energy=-2.793322D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.177629 -1.462947 0.392359 2 6 0 1.062696 -0.767051 1.114248 3 6 0 0.612416 0.470486 0.619819 4 6 0 1.454766 1.381770 -0.213409 5 6 0 2.617093 0.648176 -0.916777 6 6 0 2.380678 -0.865444 -1.010503 7 1 0 3.113313 -1.345944 0.981645 8 1 0 0.825733 1.906649 -0.958291 9 1 0 2.761187 1.064158 -1.930349 10 1 0 3.215786 -1.362394 -1.531640 11 6 0 -1.552603 -1.436965 -0.189895 12 6 0 -2.193225 -0.352256 -1.117826 13 6 0 -2.746835 0.914663 -0.413271 14 6 0 -1.789742 1.586112 0.625938 15 6 0 -0.749498 0.571799 0.905305 16 6 0 -1.241096 -0.757338 1.104863 17 1 0 -2.258921 -2.271189 -0.029304 18 1 0 -1.427157 -0.034647 -1.850144 19 1 0 -3.004284 1.658533 -1.188063 20 1 0 -1.359406 2.519240 0.222770 21 1 0 -2.355927 1.868951 1.532715 22 1 0 -3.690129 0.652469 0.099302 23 1 0 -3.011292 -0.818681 -1.694090 24 1 0 -0.668569 -1.874065 -0.688019 25 1 0 1.990125 -2.551415 0.332677 26 1 0 1.473899 -1.051620 -1.621092 27 1 0 3.557515 0.843193 -0.367625 28 1 0 1.871282 2.174282 0.443316 29 1 0 -1.856989 -1.004371 1.957930 30 1 0 0.791327 -1.169467 2.082857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499489 0.000000 3 C 2.497957 1.406666 0.000000 4 C 2.996982 2.556134 1.494744 0.000000 5 C 2.522658 2.923025 2.532080 1.543986 0.000000 6 C 1.538265 2.502263 2.751255 2.557859 1.534836 7 H 1.111959 2.134885 3.112045 3.408718 2.797634 8 H 3.873765 3.391200 2.144411 1.107262 2.189622 9 H 3.481633 3.937990 3.387184 2.180710 1.105048 10 H 2.188528 3.462795 3.842624 3.517011 2.186065 11 C 3.775490 2.998227 2.996884 4.121904 4.718319 12 C 4.755908 3.969286 3.401167 4.139162 4.917361 13 C 5.527424 4.435538 3.542476 4.232208 5.394094 14 C 5.009127 3.729910 2.648589 3.357542 4.762340 15 C 3.601579 2.262791 1.395198 2.601222 3.828805 16 C 3.562755 2.303832 2.275594 3.685281 4.576911 17 H 4.529242 3.821424 4.022775 5.212435 5.752027 18 H 4.479212 3.939975 3.242797 3.604250 4.206350 19 H 6.252486 5.265398 4.214310 4.572710 5.717892 20 H 5.328901 4.178638 2.871084 3.066538 4.540043 21 H 5.740652 4.337119 3.405899 4.219914 5.676375 22 H 6.244313 5.063052 4.337736 5.205729 6.388543 23 H 5.629675 4.948414 4.488584 5.194235 5.868100 24 H 3.071983 2.733299 2.974606 3.915899 4.148446 25 H 1.106112 2.157529 3.333530 4.006840 3.491648 26 H 2.172191 2.780674 2.842646 2.811285 2.166162 27 H 2.792837 3.318577 3.128508 2.176098 1.106343 28 H 3.650463 3.123363 2.125751 1.110337 2.176026 29 H 4.351948 3.048391 3.172335 4.623430 5.568865 30 H 2.205844 1.083414 2.204980 3.495970 3.954119 6 7 8 9 10 6 C 0.000000 7 H 2.176302 0.000000 8 H 3.178848 4.424448 0.000000 9 H 2.171236 3.796353 2.323933 0.000000 10 H 1.102701 2.515428 4.089953 2.500756 0.000000 11 C 4.058415 4.811608 4.174526 5.281437 4.954127 12 C 4.603854 5.792629 3.773886 5.216572 5.518063 13 C 5.460481 6.434087 3.747576 5.715083 6.479860 14 C 5.106904 5.723935 3.074612 5.245759 6.197107 15 C 3.941318 4.313337 2.781398 4.539632 5.040167 16 C 4.195677 4.395739 3.952874 5.343091 5.213544 17 H 4.946185 5.544276 5.275646 6.319810 5.749377 18 H 3.986831 5.509483 3.104762 4.330823 4.839553 19 H 5.949773 7.152588 3.844917 5.843366 6.923388 20 H 5.192810 5.959929 2.558321 4.871598 6.251193 21 H 6.031608 6.368031 4.040977 6.231000 7.132731 22 H 6.355346 7.145559 4.804632 6.775578 7.376402 23 H 5.435330 6.704353 4.763568 6.076381 6.252880 24 H 3.227881 4.167652 4.074283 4.683990 4.007707 25 H 2.190699 1.770840 4.785054 4.334535 2.528180 26 H 1.108931 3.090072 3.100125 2.495849 1.771652 27 H 2.172022 2.609630 2.990394 1.767787 2.517206 28 H 3.407787 3.771530 1.768984 2.767416 4.268047 29 H 5.175782 5.076782 4.916847 6.381620 6.167522 30 H 3.491038 2.575934 4.325767 4.997525 4.356583 11 12 13 14 15 11 C 0.000000 12 C 1.564623 0.000000 13 C 2.646930 1.551762 0.000000 14 C 3.140193 2.638329 1.564233 0.000000 15 C 2.424783 2.651657 2.417758 1.479522 0.000000 16 C 1.495101 2.451731 2.714326 2.454005 1.431117 17 H 1.104809 2.207147 3.245789 3.940589 3.351780 18 H 2.176846 1.106357 2.169641 2.981495 2.901637 19 H 3.561716 2.169336 1.104502 2.184252 3.263011 20 H 3.982358 3.276880 2.214537 1.103839 2.151829 21 H 3.813370 3.462022 2.202348 1.105807 2.157976 22 H 3.003062 2.175223 1.105116 2.181859 3.050157 23 H 2.184639 1.104022 2.171386 3.557772 3.715642 24 H 1.104853 2.196637 3.488793 3.867342 2.920185 25 H 3.750467 4.943751 5.916834 5.611820 4.193793 26 H 3.369945 3.766986 4.810373 4.760055 3.736531 27 H 5.598573 5.921394 6.304920 5.489285 4.499374 28 H 5.016478 5.033962 4.862857 3.712464 3.106425 29 H 2.211999 3.162054 3.177595 2.913645 2.195191 30 H 3.275815 4.451939 4.805501 4.046943 2.606296 16 17 18 19 20 16 C 0.000000 17 H 2.148033 0.000000 18 H 3.047780 3.001568 0.000000 19 H 3.768656 4.164253 2.406769 0.000000 20 H 3.395298 4.880663 3.289970 2.331714 0.000000 21 H 2.885013 4.426067 3.991245 2.804866 1.769714 22 H 2.999412 3.257709 3.064884 1.771964 2.988704 23 H 3.312324 2.333956 1.774414 2.528379 4.188651 24 H 2.188445 1.766588 2.304223 4.264370 4.539594 25 H 3.775682 4.273634 4.772488 6.706745 6.078074 26 H 3.858578 4.237344 3.082665 5.252291 4.917162 27 H 5.268452 6.606418 5.274033 6.662965 5.228175 28 H 4.326539 6.086391 4.584651 5.167062 3.256529 29 H 1.080775 2.390706 3.953043 4.278389 3.959066 30 H 2.292829 3.870275 4.655962 5.753535 4.657482 21 22 23 24 25 21 H 0.000000 22 H 2.305341 0.000000 23 H 4.250310 2.416890 0.000000 24 H 4.667869 4.016599 2.759413 0.000000 25 H 6.314103 6.525689 5.667832 2.927333 0.000000 26 H 5.757065 5.703583 4.491829 2.477339 2.516563 27 H 6.295416 7.265173 6.904387 5.034474 3.804011 28 H 4.375993 5.776119 6.112762 4.911199 4.728486 29 H 2.947155 3.091927 3.834598 3.028161 4.453659 30 H 4.409064 5.228517 5.371060 3.210220 2.531804 26 27 28 29 30 26 H 0.000000 27 H 3.082686 0.000000 28 H 3.850472 2.296259 0.000000 29 H 4.889422 6.175642 5.128147 0.000000 30 H 3.768161 4.208024 3.877507 2.656396 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.329253 -1.188056 -0.376941 2 6 0 -1.089406 -0.732934 -1.086949 3 6 0 -0.502214 0.484798 -0.698309 4 6 0 -1.257610 1.589509 -0.032536 5 6 0 -2.548445 1.101274 0.659751 6 6 0 -2.528525 -0.408691 0.934219 7 1 0 -3.204408 -1.020134 -1.042042 8 1 0 -0.606235 2.111737 0.694800 9 1 0 -2.692005 1.648555 1.608964 10 1 0 -3.452725 -0.727969 1.443990 11 6 0 1.329236 -1.580114 0.469271 12 6 0 2.058627 -0.486754 1.318152 13 6 0 2.821081 0.605707 0.522439 14 6 0 2.027022 1.269461 -0.650475 15 6 0 0.874833 0.373598 -0.893118 16 6 0 1.189372 -1.022413 -0.910851 17 1 0 1.922002 -2.512281 0.452084 18 1 0 1.302711 0.011697 1.953889 19 1 0 3.133471 1.395454 1.228581 20 1 0 1.706798 2.291518 -0.383424 21 1 0 2.678032 1.367716 -1.538923 22 1 0 3.747215 0.164515 0.111457 23 1 0 2.770110 -0.984889 1.999708 24 1 0 0.366226 -1.836797 0.946163 25 1 0 -2.297186 -2.277081 -0.185942 26 1 0 -1.692706 -0.638447 1.625845 27 1 0 -3.419852 1.351330 0.025624 28 1 0 -1.522501 2.346918 -0.800007 29 1 0 1.813469 -1.445991 -1.684904 30 1 0 -0.820719 -1.278165 -1.983786 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6431900 0.7008290 0.6378961 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 418.7489046697 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= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\product opt TS pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999954 0.005141 0.007971 0.001332 Ang= 1.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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) = 0.922168740231E-01 A.U. after 16 cycles NFock= 15 Conv=0.55D-08 -V/T= 1.0021 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 0.000415456 0.001312349 0.001601932 2 6 -0.000169546 -0.000123970 -0.002239602 3 6 -0.001642843 -0.000855373 0.000681134 4 6 0.000276124 -0.000019125 0.001088288 5 6 -0.000409344 0.000729884 0.000080421 6 6 -0.002252905 -0.000391984 0.000321465 7 1 0.000094888 -0.001167387 0.000122729 8 1 -0.000174087 -0.000752747 -0.000365916 9 1 0.000008442 0.000430483 0.000058473 10 1 0.000666840 0.000288758 0.000602581 11 6 -0.000992598 -0.000209582 -0.000722567 12 6 -0.000330669 0.000035075 -0.000116509 13 6 -0.000214876 -0.000104600 -0.000050473 14 6 0.000195514 0.001059545 -0.000679264 15 6 0.003453583 0.001867991 -0.000138002 16 6 0.001335885 -0.002576979 0.001096902 17 1 0.000152223 -0.000054168 0.000002046 18 1 0.000229235 0.000018437 0.000337768 19 1 -0.000393881 -0.000191928 0.000071808 20 1 0.000138174 -0.000211533 -0.000204863 21 1 -0.000046636 0.000026178 -0.000161116 22 1 0.000341848 -0.000336309 0.000308670 23 1 0.000092500 0.000287248 -0.000237498 24 1 -0.000422385 0.000551402 -0.000038265 25 1 -0.000817336 0.000257803 -0.000441050 26 1 0.000452254 -0.000753351 -0.000449907 27 1 0.000215443 -0.000243615 -0.000031273 28 1 -0.000556453 0.000708931 -0.000286768 29 1 0.000025155 0.000042024 -0.000293008 30 1 0.000329993 0.000376544 0.000081864 ------------------------------------------------------------------- Cartesian Forces: Max 0.003453583 RMS 0.000796290 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002700052 RMS 0.000380473 Search for a saddle point. Step number 28 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03215 -0.00084 0.00119 0.00167 0.00265 Eigenvalues --- 0.00700 0.00900 0.00962 0.01276 0.01458 Eigenvalues --- 0.01770 0.02184 0.02434 0.02531 0.02965 Eigenvalues --- 0.02995 0.03050 0.03062 0.03099 0.03112 Eigenvalues --- 0.03207 0.03400 0.03419 0.03653 0.03751 Eigenvalues --- 0.03940 0.04399 0.04414 0.04791 0.05114 Eigenvalues --- 0.05502 0.05642 0.06114 0.06468 0.06518 Eigenvalues --- 0.06561 0.06650 0.06705 0.07036 0.07070 Eigenvalues --- 0.07188 0.07307 0.07633 0.08439 0.09188 Eigenvalues --- 0.09202 0.09564 0.09582 0.11165 0.13604 Eigenvalues --- 0.14040 0.15762 0.15980 0.22432 0.23755 Eigenvalues --- 0.24154 0.24417 0.24953 0.25106 0.25334 Eigenvalues --- 0.25406 0.25408 0.25430 0.25433 0.25457 Eigenvalues --- 0.25465 0.25984 0.26098 0.26595 0.27285 Eigenvalues --- 0.27401 0.27578 0.31025 0.31350 0.32413 Eigenvalues --- 0.33875 0.34023 0.34345 0.34686 0.38083 Eigenvalues --- 0.38885 0.45437 0.45576 0.57712 Eigenvectors required to have negative eigenvalues: R6 D24 D23 D37 D20 1 0.61401 0.26929 0.19478 -0.17334 0.17286 A8 D39 D38 A62 D33 1 0.16622 -0.15182 -0.13910 -0.13729 0.13664 RFO step: Lambda0=6.396396342D-06 Lambda=-2.61353402D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11132581 RMS(Int)= 0.00559816 Iteration 2 RMS(Cart)= 0.00734965 RMS(Int)= 0.00066317 Iteration 3 RMS(Cart)= 0.00002258 RMS(Int)= 0.00066289 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00066289 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83362 -0.00173 0.00000 -0.01470 -0.01458 2.81904 R2 2.90690 -0.00045 0.00000 -0.00349 -0.00321 2.90369 R3 2.10130 0.00002 0.00000 -0.00346 -0.00346 2.09784 R4 2.09025 -0.00009 0.00000 0.00571 0.00571 2.09596 R5 2.65821 -0.00014 0.00000 -0.01840 -0.01869 2.63952 R6 4.35361 -0.00090 0.00000 -0.00404 -0.00398 4.34963 R7 2.04736 -0.00015 0.00000 0.00518 0.00518 2.05253 R8 2.82466 -0.00085 0.00000 -0.00357 -0.00420 2.82046 R9 2.63654 -0.00270 0.00000 -0.00805 -0.00808 2.62846 R10 2.91771 -0.00059 0.00000 -0.00815 -0.00834 2.90937 R11 2.09242 -0.00001 0.00000 0.00434 0.00434 2.09676 R12 2.09823 0.00013 0.00000 -0.00198 -0.00198 2.09625 R13 2.90042 0.00076 0.00000 0.00753 0.00819 2.90861 R14 2.08824 0.00011 0.00000 0.00142 0.00142 2.08966 R15 2.09068 0.00012 0.00000 0.00103 0.00103 2.09171 R16 2.08380 0.00009 0.00000 0.00636 0.00636 2.09016 R17 2.09558 0.00000 0.00000 -0.00475 -0.00475 2.09082 R18 2.95671 0.00005 0.00000 -0.00218 -0.00187 2.95484 R19 2.82533 0.00077 0.00000 0.00672 0.00695 2.83228 R20 2.08779 -0.00006 0.00000 -0.00210 -0.00210 2.08568 R21 2.08787 -0.00054 0.00000 -0.00546 -0.00546 2.08241 R22 2.93241 -0.00031 0.00000 -0.00563 -0.00560 2.92681 R23 2.09071 -0.00006 0.00000 0.00022 0.00022 2.09093 R24 2.08630 -0.00007 0.00000 -0.00165 -0.00165 2.08464 R25 2.95597 0.00022 0.00000 -0.00352 -0.00380 2.95217 R26 2.08721 -0.00009 0.00000 -0.00168 -0.00168 2.08553 R27 2.08837 -0.00007 0.00000 0.00037 0.00037 2.08874 R28 2.79589 0.00059 0.00000 0.00788 0.00760 2.80349 R29 2.08595 -0.00005 0.00000 -0.00143 -0.00143 2.08453 R30 2.08967 -0.00010 0.00000 -0.00001 -0.00001 2.08966 R31 2.70442 0.00158 0.00000 0.01875 0.01866 2.72308 R32 2.04237 -0.00026 0.00000 -0.00241 -0.00241 2.03996 A1 1.93577 -0.00044 0.00000 0.01177 0.00922 1.94500 A2 1.89833 0.00023 0.00000 0.01971 0.02007 1.91840 A3 1.93544 0.00003 0.00000 -0.01978 -0.01919 1.91625 A4 1.90854 0.00049 0.00000 0.01746 0.01722 1.92576 A5 1.93414 -0.00013 0.00000 -0.01957 -0.01844 1.91570 A6 1.84916 -0.00014 0.00000 -0.00916 -0.00925 1.83991 A7 2.06813 0.00025 0.00000 0.02369 0.02236 2.09049 A8 2.40912 -0.00009 0.00000 0.02467 0.02485 2.43397 A9 2.03116 -0.00020 0.00000 -0.01599 -0.01519 2.01597 A10 1.23953 -0.00011 0.00000 -0.00123 -0.00149 1.23804 A11 2.16620 -0.00007 0.00000 -0.01030 -0.00992 2.15628 A12 1.32300 0.00019 0.00000 -0.01332 -0.01322 1.30979 A13 2.15544 0.00057 0.00000 0.02138 0.01889 2.17432 A14 1.88014 0.00061 0.00000 0.01030 0.01061 1.89075 A15 2.23940 -0.00117 0.00000 -0.02989 -0.02784 2.21156 A16 1.96982 -0.00039 0.00000 -0.00539 -0.00935 1.96046 A17 1.92181 -0.00005 0.00000 -0.01303 -0.01213 1.90969 A18 1.89320 0.00019 0.00000 0.01206 0.01329 1.90649 A19 1.92456 0.00001 0.00000 -0.01130 -0.01048 1.91408 A20 1.90305 0.00035 0.00000 0.02000 0.02111 1.92416 A21 1.84695 -0.00009 0.00000 -0.00119 -0.00157 1.84538 A22 1.96105 -0.00030 0.00000 -0.00125 -0.00327 1.95778 A23 1.91468 -0.00005 0.00000 -0.00451 -0.00363 1.91105 A24 1.90714 0.00019 0.00000 0.00853 0.00887 1.91601 A25 1.91273 0.00029 0.00000 0.00173 0.00242 1.91515 A26 1.91248 -0.00004 0.00000 -0.00402 -0.00351 1.90898 A27 1.85259 -0.00009 0.00000 -0.00041 -0.00072 1.85187 A28 1.92591 0.00035 0.00000 0.01977 0.01755 1.94346 A29 1.93469 -0.00031 0.00000 -0.02313 -0.02219 1.91250 A30 1.90604 -0.00004 0.00000 0.01121 0.01105 1.91709 A31 1.93547 -0.00020 0.00000 -0.02233 -0.02174 1.91372 A32 1.90196 0.00015 0.00000 0.01510 0.01538 1.91734 A33 1.85813 0.00005 0.00000 -0.00023 -0.00035 1.85778 A34 1.85852 0.00011 0.00000 0.00584 0.00513 1.86365 A35 1.92615 0.00010 0.00000 0.00356 0.00402 1.93017 A36 1.91186 -0.00032 0.00000 -0.01206 -0.01210 1.89976 A37 1.92897 -0.00009 0.00000 0.00081 0.00085 1.92981 A38 1.98620 0.00013 0.00000 -0.00397 -0.00363 1.98257 A39 1.85287 0.00007 0.00000 0.00569 0.00560 1.85847 A40 2.02953 0.00026 0.00000 -0.00817 -0.00873 2.02080 A41 1.88397 -0.00007 0.00000 -0.00217 -0.00226 1.88171 A42 1.89659 -0.00001 0.00000 0.00677 0.00717 1.90376 A43 1.88934 -0.00018 0.00000 -0.00107 -0.00107 1.88828 A44 1.89396 -0.00006 0.00000 0.00369 0.00398 1.89794 A45 1.86383 0.00006 0.00000 0.00160 0.00152 1.86536 A46 2.01951 0.00020 0.00000 -0.01238 -0.01437 2.00514 A47 1.89075 -0.00013 0.00000 0.00311 0.00363 1.89438 A48 1.89801 -0.00011 0.00000 -0.00015 0.00050 1.89851 A49 1.89606 -0.00001 0.00000 0.00755 0.00837 1.90444 A50 1.89227 -0.00004 0.00000 -0.00032 -0.00001 1.89227 A51 1.86105 0.00007 0.00000 0.00338 0.00308 1.86412 A52 1.83523 0.00012 0.00000 0.01248 0.00988 1.84510 A53 1.93773 0.00017 0.00000 0.00134 0.00218 1.93990 A54 1.91909 -0.00036 0.00000 -0.01012 -0.00942 1.90967 A55 1.95455 -0.00003 0.00000 -0.00784 -0.00696 1.94759 A56 1.96114 -0.00003 0.00000 -0.00420 -0.00351 1.95763 A57 1.85761 0.00011 0.00000 0.00779 0.00741 1.86501 A58 2.34265 0.00017 0.00000 -0.01530 -0.01373 2.32892 A59 1.87172 -0.00011 0.00000 -0.01294 -0.01322 1.85850 A60 2.00593 -0.00006 0.00000 0.02176 0.02020 2.02613 A61 1.78233 0.00077 0.00000 0.03606 0.03625 1.81858 A62 1.22492 -0.00041 0.00000 -0.00287 -0.00285 1.22208 A63 2.17205 -0.00007 0.00000 -0.00222 -0.00215 2.16989 A64 1.95303 -0.00017 0.00000 -0.00227 -0.00291 1.95012 A65 2.04982 -0.00030 0.00000 -0.01383 -0.01424 2.03558 A66 2.11542 0.00025 0.00000 -0.00340 -0.00316 2.11226 D1 -0.27416 -0.00023 0.00000 0.08622 0.08672 -0.18745 D2 1.34682 -0.00017 0.00000 0.12604 0.12658 1.47340 D3 3.06008 -0.00016 0.00000 0.10147 0.10229 -3.12081 D4 1.82540 0.00024 0.00000 0.12769 0.12771 1.95311 D5 -2.83680 0.00030 0.00000 0.16751 0.16757 -2.66923 D6 -1.12354 0.00032 0.00000 0.14294 0.14329 -0.98025 D7 -2.43103 0.00023 0.00000 0.11708 0.11728 -2.31375 D8 -0.81004 0.00029 0.00000 0.15690 0.15714 -0.65290 D9 0.90322 0.00030 0.00000 0.13233 0.13285 1.03607 D10 0.96788 0.00009 0.00000 -0.09678 -0.09674 0.87114 D11 3.11897 -0.00013 0.00000 -0.12747 -0.12758 2.99139 D12 -1.12238 -0.00028 0.00000 -0.13450 -0.13441 -1.25679 D13 -1.12560 -0.00023 0.00000 -0.13981 -0.13959 -1.26518 D14 1.02549 -0.00045 0.00000 -0.17050 -0.17042 0.85506 D15 3.06732 -0.00061 0.00000 -0.17754 -0.17725 2.89007 D16 3.12549 -0.00027 0.00000 -0.12775 -0.12773 2.99777 D17 -1.00661 -0.00049 0.00000 -0.15844 -0.15856 -1.16517 D18 1.03523 -0.00065 0.00000 -0.16547 -0.16539 0.86984 D19 -0.42481 0.00012 0.00000 0.03184 0.03257 -0.39224 D20 2.58952 0.00010 0.00000 0.04307 0.04399 2.63350 D21 -2.78220 0.00025 0.00000 0.00290 0.00292 -2.77927 D22 0.23213 0.00023 0.00000 0.01414 0.01434 0.24647 D23 2.50808 0.00002 0.00000 0.01508 0.01549 2.52358 D24 -0.76077 0.00000 0.00000 0.02632 0.02691 -0.73387 D25 -0.27597 -0.00055 0.00000 -0.06089 -0.06056 -0.33653 D26 -2.18108 -0.00010 0.00000 -0.04711 -0.04611 -2.22719 D27 2.09716 -0.00017 0.00000 -0.04146 -0.04079 2.05638 D28 1.67603 -0.00030 0.00000 -0.02487 -0.02555 1.65049 D29 -0.22908 0.00016 0.00000 -0.01109 -0.01109 -0.24017 D30 -2.23402 0.00009 0.00000 -0.00545 -0.00577 -2.23979 D31 -2.26266 -0.00044 0.00000 -0.02732 -0.02737 -2.29003 D32 2.11541 0.00001 0.00000 -0.01354 -0.01292 2.10250 D33 0.11048 -0.00006 0.00000 -0.00790 -0.00759 0.10289 D34 0.38108 -0.00017 0.00000 -0.14824 -0.14833 0.23275 D35 2.53997 -0.00047 0.00000 -0.17664 -0.17717 2.36280 D36 -1.72963 -0.00049 0.00000 -0.17835 -0.17825 -1.90788 D37 -2.60583 -0.00032 0.00000 -0.16613 -0.16571 -2.77154 D38 -0.44693 -0.00062 0.00000 -0.19452 -0.19455 -0.64149 D39 1.56665 -0.00065 0.00000 -0.19623 -0.19564 1.37101 D40 -3.10913 -0.00001 0.00000 -0.00392 -0.00356 -3.11269 D41 -0.37544 -0.00004 0.00000 -0.01872 -0.01882 -0.39427 D42 -0.10283 0.00015 0.00000 0.01317 0.01273 -0.09010 D43 2.63085 0.00012 0.00000 -0.00163 -0.00253 2.62833 D44 0.34553 -0.00013 0.00000 0.12697 0.12655 0.47208 D45 2.47779 0.00001 0.00000 0.12511 0.12486 2.60266 D46 -1.78109 -0.00002 0.00000 0.12692 0.12698 -1.65411 D47 -1.81185 0.00021 0.00000 0.15636 0.15638 -1.65547 D48 0.32042 0.00034 0.00000 0.15450 0.15469 0.47510 D49 2.34472 0.00032 0.00000 0.15631 0.15681 2.50152 D50 2.45062 0.00010 0.00000 0.15260 0.15209 2.60271 D51 -1.70030 0.00024 0.00000 0.15074 0.15040 -1.54990 D52 0.32400 0.00021 0.00000 0.15256 0.15252 0.47652 D53 -1.00814 -0.00009 0.00000 -0.02071 -0.02012 -1.02826 D54 3.12441 0.00020 0.00000 0.01045 0.01098 3.13539 D55 1.08458 0.00017 0.00000 0.01457 0.01494 1.09952 D56 -3.14152 -0.00003 0.00000 -0.01531 -0.01498 3.12669 D57 0.99104 0.00026 0.00000 0.01584 0.01612 1.00715 D58 -1.04879 0.00023 0.00000 0.01996 0.02008 -1.02871 D59 1.11543 -0.00007 0.00000 -0.01351 -0.01349 1.10194 D60 -1.03520 0.00022 0.00000 0.01765 0.01761 -1.01759 D61 -3.07503 0.00019 0.00000 0.02177 0.02157 -3.05346 D62 -0.32172 0.00013 0.00000 0.01183 0.01214 -0.30958 D63 1.80424 0.00001 0.00000 0.00312 0.00309 1.80733 D64 -2.46377 0.00004 0.00000 0.00737 0.00741 -2.45636 D65 1.77242 0.00014 0.00000 0.01828 0.01853 1.79095 D66 -2.38480 0.00002 0.00000 0.00957 0.00948 -2.37532 D67 -0.36964 0.00005 0.00000 0.01382 0.01380 -0.35583 D68 -2.47683 0.00009 0.00000 0.02013 0.02048 -2.45635 D69 -0.35086 -0.00003 0.00000 0.01142 0.01143 -0.33944 D70 1.66430 0.00000 0.00000 0.01567 0.01575 1.68005 D71 -1.95937 0.00029 0.00000 -0.03096 -0.03040 -1.98977 D72 -0.68007 0.00010 0.00000 -0.02149 -0.02122 -0.70129 D73 1.88434 -0.00014 0.00000 -0.05274 -0.05245 1.83188 D74 2.23150 0.00015 0.00000 -0.03921 -0.03885 2.19266 D75 -2.77238 -0.00004 0.00000 -0.02974 -0.02967 -2.80205 D76 -0.20798 -0.00028 0.00000 -0.06099 -0.06090 -0.26888 D77 0.14869 0.00005 0.00000 -0.04442 -0.04419 0.10451 D78 1.42799 -0.00014 0.00000 -0.03496 -0.03501 1.39298 D79 -2.29079 -0.00039 0.00000 -0.06621 -0.06624 -2.35703 D80 0.84029 0.00017 0.00000 0.06498 0.06441 0.90470 D81 2.97342 0.00019 0.00000 0.06868 0.06817 3.04159 D82 -1.29354 0.00016 0.00000 0.07425 0.07403 -1.21951 D83 -1.28284 0.00022 0.00000 0.07432 0.07415 -1.20869 D84 0.85029 0.00025 0.00000 0.07801 0.07791 0.92821 D85 2.86652 0.00021 0.00000 0.08359 0.08377 2.95029 D86 2.98372 0.00028 0.00000 0.07106 0.07082 3.05454 D87 -1.16634 0.00031 0.00000 0.07476 0.07459 -1.09175 D88 0.84989 0.00027 0.00000 0.08033 0.08045 0.93034 D89 -0.26986 -0.00023 0.00000 -0.11695 -0.11715 -0.38701 D90 1.84734 -0.00009 0.00000 -0.11799 -0.11823 1.72911 D91 -2.38482 -0.00007 0.00000 -0.11387 -0.11367 -2.49849 D92 -2.40016 -0.00020 0.00000 -0.11826 -0.11831 -2.51848 D93 -0.28296 -0.00006 0.00000 -0.11930 -0.11940 -0.40236 D94 1.76806 -0.00004 0.00000 -0.11518 -0.11483 1.65323 D95 1.86701 -0.00026 0.00000 -0.12608 -0.12643 1.74058 D96 -2.29897 -0.00012 0.00000 -0.12712 -0.12752 -2.42649 D97 -0.24795 -0.00010 0.00000 -0.12300 -0.12295 -0.37090 D98 1.93728 0.00047 0.00000 0.08823 0.08807 2.02535 D99 -0.77330 0.00051 0.00000 0.11047 0.11092 -0.66237 D100 -0.16888 0.00019 0.00000 0.08309 0.08311 -0.08578 D101 -2.87946 0.00023 0.00000 0.10533 0.10596 -2.77350 D102 -2.25871 0.00009 0.00000 0.08152 0.08091 -2.17779 D103 1.31391 0.00013 0.00000 0.10376 0.10376 1.41767 D104 0.22867 0.00005 0.00000 0.00913 0.00900 0.23768 D105 -1.43794 -0.00072 0.00000 -0.03111 -0.03160 -1.46954 D106 2.30550 -0.00025 0.00000 0.00537 0.00535 2.31085 D107 3.05140 0.00009 0.00000 -0.01043 -0.01057 3.04084 D108 1.38479 -0.00069 0.00000 -0.05067 -0.05117 1.33362 D109 -1.15495 -0.00022 0.00000 -0.01419 -0.01423 -1.16918 Item Value Threshold Converged? Maximum Force 0.002700 0.000450 NO RMS Force 0.000380 0.000300 NO Maximum Displacement 0.478331 0.001800 NO RMS Displacement 0.111261 0.001200 NO Predicted change in Energy=-2.611722D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.193695 -1.490852 0.384782 2 6 0 1.068394 -0.784234 1.062849 3 6 0 0.616487 0.439525 0.563673 4 6 0 1.426228 1.356699 -0.291160 5 6 0 2.693734 0.677205 -0.840700 6 6 0 2.525808 -0.847272 -0.970409 7 1 0 3.089208 -1.492650 1.040862 8 1 0 0.803188 1.721916 -1.133514 9 1 0 2.946738 1.110101 -1.826287 10 1 0 3.455390 -1.290868 -1.373503 11 6 0 -1.612597 -1.425770 -0.216653 12 6 0 -2.312438 -0.332537 -1.088438 13 6 0 -2.818010 0.916412 -0.324695 14 6 0 -1.752455 1.606033 0.586103 15 6 0 -0.734039 0.565736 0.871599 16 6 0 -1.233246 -0.770366 1.076745 17 1 0 -2.295328 -2.273935 -0.035986 18 1 0 -1.589735 0.001534 -1.856800 19 1 0 -3.193726 1.648934 -1.059685 20 1 0 -1.307952 2.482488 0.085066 21 1 0 -2.240172 1.976195 1.506925 22 1 0 -3.678766 0.624539 0.304293 23 1 0 -3.162076 -0.788234 -1.624523 24 1 0 -0.752868 -1.829920 -0.775096 25 1 0 1.932924 -2.558970 0.238817 26 1 0 1.727021 -1.076550 -1.700837 27 1 0 3.553409 0.896982 -0.178995 28 1 0 1.697577 2.258361 0.295266 29 1 0 -1.838258 -1.012209 1.937440 30 1 0 0.791639 -1.173608 2.038308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491773 0.000000 3 C 2.499189 1.396776 0.000000 4 C 3.025633 2.558315 1.492524 0.000000 5 C 2.540142 2.898453 2.518673 1.539571 0.000000 6 C 1.536567 2.502432 2.766724 2.554984 1.539173 7 H 1.110130 2.141501 3.174171 3.557889 2.899129 8 H 3.815838 3.342923 2.135375 1.109560 2.179754 9 H 3.495834 3.932402 3.404652 2.174713 1.105799 10 H 2.173347 3.448222 3.847893 3.506932 2.176536 11 C 3.854065 3.039146 3.009494 4.120940 4.832849 12 C 4.880298 4.032628 3.450239 4.179329 5.112994 13 C 5.604951 4.463363 3.579440 4.267146 5.541012 14 C 5.020292 3.727983 2.640669 3.306930 4.760997 15 C 3.610841 2.260035 1.390923 2.577670 3.833278 16 C 3.569572 2.301724 2.269051 3.669928 4.603611 17 H 4.576198 3.839437 4.025062 5.205439 5.852139 18 H 4.643948 4.025846 3.304231 3.658379 4.453886 19 H 6.400707 5.347067 4.314590 4.692548 5.971131 20 H 5.304602 4.156267 2.847144 2.980720 4.486601 21 H 5.739234 4.331718 3.378103 4.130299 5.616240 22 H 6.242368 5.009548 4.307053 5.191491 6.474762 23 H 5.763268 5.011872 4.535762 5.237474 6.087068 24 H 3.184732 2.790788 2.969482 3.890655 4.262517 25 H 1.109136 2.139189 3.290823 3.983727 3.495285 26 H 2.176979 2.856081 2.942750 2.828139 2.179455 27 H 2.805071 3.247147 3.063713 2.179179 1.106887 28 H 3.782955 3.200381 2.132830 1.109288 2.186962 29 H 4.347009 3.043930 3.165523 4.608172 5.577735 30 H 2.191017 1.086152 2.192584 3.497367 3.915631 6 7 8 9 10 6 C 0.000000 7 H 2.186125 0.000000 8 H 3.097539 4.504135 0.000000 9 H 2.177388 3.874939 2.334322 0.000000 10 H 1.106067 2.450299 4.021024 2.495674 0.000000 11 C 4.246081 4.867524 4.072417 5.459771 5.200095 12 C 4.866981 5.920943 3.732283 5.503141 5.853845 13 C 5.664267 6.524075 3.796855 5.960254 6.732580 14 C 5.171554 5.766312 3.082503 5.305468 6.273256 15 C 4.002022 4.345437 2.778542 4.595981 5.102820 16 C 4.281033 4.382533 3.904329 5.425498 5.315821 17 H 5.113889 5.546462 5.174186 6.491235 5.985493 18 H 4.294631 5.702767 3.034624 4.670058 5.230408 19 H 6.241161 7.331925 3.998262 6.211548 7.276789 20 H 5.186429 6.004189 2.553492 4.862007 6.249405 21 H 6.068255 6.375923 4.037154 6.226111 7.170076 22 H 6.502909 7.129551 4.833160 6.976564 7.574956 23 H 5.725677 6.832206 4.718608 6.400156 6.641273 24 H 3.428332 4.262981 3.894268 4.841055 4.284636 25 H 2.177992 1.765590 4.635255 4.330653 2.554518 26 H 1.106415 3.089597 3.001123 2.506968 1.772100 27 H 2.173643 2.722843 3.025779 1.768344 2.494623 28 H 3.454396 4.069722 1.768931 2.716595 4.297874 29 H 5.246699 5.031361 4.887068 6.447172 6.250016 30 H 3.488010 2.524978 4.294723 4.979445 4.330101 11 12 13 14 15 11 C 0.000000 12 C 1.563632 0.000000 13 C 2.636383 1.548800 0.000000 14 C 3.139396 2.622159 1.562222 0.000000 15 C 2.433568 2.672074 2.428380 1.483543 0.000000 16 C 1.498780 2.458529 2.705685 2.481447 1.440993 17 H 1.103696 2.208387 3.245745 3.966845 3.365273 18 H 2.174351 1.106473 2.166335 2.927229 2.914567 19 H 3.558719 2.168807 1.103613 2.188086 3.309568 20 H 3.931708 3.210992 2.213769 1.103084 2.149872 21 H 3.864963 3.474388 2.193597 1.105803 2.159045 22 H 2.957060 2.173142 1.105312 2.180233 2.999452 23 H 2.188478 1.103146 2.171118 3.550551 3.736204 24 H 1.101966 2.184628 3.465547 3.828552 2.907082 25 H 3.749975 4.974104 5.913307 5.572242 4.156548 26 H 3.671213 4.152808 5.150046 4.953090 3.920631 27 H 5.664293 6.061928 6.373115 5.407433 4.426701 28 H 4.979170 4.970675 4.751391 3.523187 3.018261 29 H 2.205011 3.137314 3.129976 2.947654 2.201188 30 H 3.305871 4.485447 4.793906 4.038282 2.591181 16 17 18 19 20 16 C 0.000000 17 H 2.151025 0.000000 18 H 3.054276 2.998497 0.000000 19 H 3.776351 4.152587 2.433538 0.000000 20 H 3.401480 4.859334 3.163128 2.358264 0.000000 21 H 2.956781 4.521860 3.954364 2.757508 1.773992 22 H 2.919419 3.229681 3.069610 1.773439 3.020065 23 H 3.319270 2.341369 1.774808 2.501965 4.130144 24 H 2.186947 1.767092 2.285751 4.259250 4.432253 25 H 3.731737 4.246749 4.832900 6.758336 5.995266 26 H 4.070860 4.514948 3.491055 5.661545 5.006722 27 H 5.221973 6.654539 5.483502 6.845793 5.120195 28 H 4.286447 6.049358 4.531124 5.111961 3.021196 29 H 1.079501 2.386477 3.935187 4.231044 3.990667 30 H 2.277579 3.878502 4.714209 5.783376 4.646555 21 22 23 24 25 21 H 0.000000 22 H 2.311460 0.000000 23 H 4.277609 2.446064 0.000000 24 H 4.680407 3.968668 2.758789 0.000000 25 H 6.292102 6.452137 5.706713 2.961928 0.000000 26 H 5.945386 6.011388 4.898186 2.752166 2.449944 27 H 6.129650 7.253423 7.072994 5.131799 3.839811 28 H 4.129601 5.619121 6.048435 4.885121 4.823407 29 H 3.045889 2.955264 3.806604 3.033904 4.415835 30 H 4.404033 5.121001 5.403397 3.275895 2.541639 26 27 28 29 30 26 H 0.000000 27 H 3.089746 0.000000 28 H 3.886763 2.349976 0.000000 29 H 5.094351 6.098720 5.088762 0.000000 30 H 3.855589 4.102579 3.954407 2.636774 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.343258 -1.225922 -0.352907 2 6 0 -1.098879 -0.756631 -1.028683 3 6 0 -0.516215 0.453879 -0.646386 4 6 0 -1.242197 1.565332 0.035706 5 6 0 -2.616719 1.124385 0.570995 6 6 0 -2.660103 -0.380630 0.890527 7 1 0 -3.194073 -1.198036 -1.065456 8 1 0 -0.622881 1.952628 0.870914 9 1 0 -2.863171 1.705973 1.478634 10 1 0 -3.660901 -0.650136 1.276732 11 6 0 1.399571 -1.562832 0.502394 12 6 0 2.190007 -0.464984 1.286541 13 6 0 2.897779 0.604856 0.418623 14 6 0 1.984382 1.302465 -0.639481 15 6 0 0.853831 0.370294 -0.871450 16 6 0 1.181526 -1.032901 -0.882515 17 1 0 1.972378 -2.505730 0.471086 18 1 0 1.477400 0.050850 1.957652 19 1 0 3.326963 1.371101 1.086927 20 1 0 1.633679 2.283647 -0.277426 21 1 0 2.566278 1.489951 -1.560918 22 1 0 3.745038 0.130784 -0.109698 23 1 0 2.941168 -0.952447 1.930800 24 1 0 0.464699 -1.782738 1.042749 25 1 0 -2.235017 -2.291398 -0.064417 26 1 0 -1.939752 -0.614471 1.697105 27 1 0 -3.402325 1.365137 -0.170664 28 1 0 -1.359076 2.412954 -0.670265 29 1 0 1.794931 -1.454841 -1.664194 30 1 0 -0.823690 -1.297089 -1.929740 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6857479 0.6816417 0.6142970 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 417.4171301376 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= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\product opt TS pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 0.005546 -0.002520 -0.002591 Ang= 0.76 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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) = 0.912506922830E-01 A.U. after 16 cycles NFock= 15 Conv=0.54D-08 -V/T= 1.0021 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 -0.000066068 -0.002412633 -0.002242346 2 6 -0.000247222 -0.005219182 0.004887913 3 6 -0.001763393 0.007997764 -0.001099007 4 6 0.000707128 -0.000306056 -0.001599702 5 6 0.000097114 -0.001206480 0.000135304 6 6 0.003720849 0.001332975 -0.000659728 7 1 0.000039537 0.000648419 -0.000125338 8 1 -0.000047872 -0.000046440 -0.000051555 9 1 0.000250114 -0.000187943 0.000241270 10 1 -0.000359929 0.000131842 -0.000553482 11 6 0.000862002 0.000796684 0.001186978 12 6 0.000339662 0.000413855 0.000040986 13 6 0.000823085 -0.000189113 -0.000035850 14 6 -0.000740243 -0.002316171 0.002730627 15 6 -0.004389431 -0.003565482 -0.002278457 16 6 -0.000815434 0.004486113 -0.001992534 17 1 -0.000025166 -0.000173965 0.000048677 18 1 0.000012489 -0.000045320 -0.000167754 19 1 -0.000331527 0.000342906 0.000236765 20 1 0.000254106 -0.000013929 -0.000142731 21 1 0.000285931 0.000812337 0.000006556 22 1 -0.000005856 -0.000123257 0.000105618 23 1 -0.000030661 -0.000179409 -0.000127143 24 1 0.001184116 -0.000749820 -0.000132627 25 1 -0.000067690 -0.000416104 -0.000063218 26 1 -0.000337122 0.000456883 0.000374565 27 1 -0.000455937 -0.000246341 0.000245171 28 1 0.000349278 -0.000240470 -0.000256618 29 1 0.000614262 0.000012922 0.000906582 30 1 0.000143880 0.000205412 0.000381078 ------------------------------------------------------------------- Cartesian Forces: Max 0.007997764 RMS 0.001622831 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005229435 RMS 0.000774098 Search for a saddle point. Step number 29 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03207 0.00064 0.00122 0.00166 0.00292 Eigenvalues --- 0.00709 0.00903 0.00964 0.01281 0.01458 Eigenvalues --- 0.01770 0.02182 0.02435 0.02532 0.02968 Eigenvalues --- 0.02998 0.03050 0.03062 0.03100 0.03112 Eigenvalues --- 0.03214 0.03401 0.03421 0.03658 0.03772 Eigenvalues --- 0.03976 0.04395 0.04417 0.04807 0.05120 Eigenvalues --- 0.05507 0.05642 0.06123 0.06470 0.06521 Eigenvalues --- 0.06565 0.06653 0.06711 0.07040 0.07074 Eigenvalues --- 0.07189 0.07311 0.07628 0.08455 0.09185 Eigenvalues --- 0.09229 0.09568 0.09586 0.11185 0.13709 Eigenvalues --- 0.13929 0.15975 0.16101 0.22498 0.23787 Eigenvalues --- 0.24187 0.24447 0.24961 0.25102 0.25330 Eigenvalues --- 0.25406 0.25408 0.25431 0.25433 0.25458 Eigenvalues --- 0.25466 0.25990 0.26125 0.26593 0.27319 Eigenvalues --- 0.27411 0.27587 0.31044 0.31371 0.32435 Eigenvalues --- 0.33943 0.34113 0.34491 0.34723 0.38293 Eigenvalues --- 0.39004 0.45433 0.45620 0.57700 Eigenvectors required to have negative eigenvalues: R6 D24 D23 D20 A8 1 0.61399 0.26854 0.19225 0.17191 0.16701 D37 D39 D33 A62 D3 1 -0.16133 -0.13944 0.13943 -0.13564 -0.13438 RFO step: Lambda0=1.097270058D-04 Lambda=-1.29641932D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06328949 RMS(Int)= 0.00180149 Iteration 2 RMS(Cart)= 0.00253063 RMS(Int)= 0.00029367 Iteration 3 RMS(Cart)= 0.00000288 RMS(Int)= 0.00029366 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00029366 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81904 0.00305 0.00000 0.00643 0.00648 2.82552 R2 2.90369 0.00096 0.00000 0.00000 -0.00009 2.90360 R3 2.09784 -0.00004 0.00000 0.00061 0.00061 2.09845 R4 2.09596 0.00042 0.00000 0.00165 0.00165 2.09761 R5 2.63952 0.00523 0.00000 0.02148 0.02146 2.66098 R6 4.34963 -0.00049 0.00000 0.05725 0.05703 4.40666 R7 2.05253 0.00023 0.00000 -0.00215 -0.00215 2.05038 R8 2.82046 0.00154 0.00000 0.00419 0.00407 2.82453 R9 2.62846 0.00242 0.00000 0.00419 0.00433 2.63279 R10 2.90937 0.00124 0.00000 -0.00103 -0.00117 2.90820 R11 2.09676 0.00005 0.00000 -0.00004 -0.00004 2.09672 R12 2.09625 -0.00025 0.00000 -0.00053 -0.00053 2.09572 R13 2.90861 -0.00113 0.00000 -0.00634 -0.00611 2.90250 R14 2.08966 -0.00023 0.00000 -0.00062 -0.00062 2.08904 R15 2.09171 -0.00026 0.00000 -0.00040 -0.00040 2.09131 R16 2.09016 -0.00015 0.00000 -0.00209 -0.00209 2.08808 R17 2.09082 -0.00010 0.00000 0.00059 0.00059 2.09141 R18 2.95484 -0.00026 0.00000 0.00508 0.00507 2.95990 R19 2.83228 -0.00141 0.00000 -0.00548 -0.00540 2.82689 R20 2.08568 0.00016 0.00000 -0.00043 -0.00043 2.08525 R21 2.08241 0.00127 0.00000 0.00502 0.00502 2.08744 R22 2.92681 0.00002 0.00000 0.00237 0.00224 2.92905 R23 2.09093 0.00011 0.00000 -0.00057 -0.00057 2.09036 R24 2.08464 0.00016 0.00000 -0.00042 -0.00042 2.08422 R25 2.95217 -0.00088 0.00000 0.00083 0.00084 2.95301 R26 2.08553 0.00018 0.00000 -0.00037 -0.00037 2.08516 R27 2.08874 0.00010 0.00000 0.00087 0.00087 2.08960 R28 2.80349 -0.00174 0.00000 -0.00306 -0.00297 2.80052 R29 2.08453 0.00016 0.00000 0.00267 0.00267 2.08720 R30 2.08966 0.00015 0.00000 -0.00174 -0.00174 2.08793 R31 2.72308 -0.00222 0.00000 -0.01748 -0.01721 2.70587 R32 2.03996 0.00038 0.00000 0.00103 0.00103 2.04099 A1 1.94500 0.00074 0.00000 0.01290 0.01180 1.95680 A2 1.91840 -0.00047 0.00000 -0.00774 -0.00739 1.91100 A3 1.91625 0.00001 0.00000 -0.00435 -0.00405 1.91220 A4 1.92576 -0.00085 0.00000 -0.01039 -0.01004 1.91572 A5 1.91570 0.00025 0.00000 0.00273 0.00308 1.91878 A6 1.83991 0.00029 0.00000 0.00634 0.00617 1.84608 A7 2.09049 -0.00019 0.00000 0.00884 0.00863 2.09913 A8 2.43397 0.00039 0.00000 0.01907 0.01939 2.45336 A9 2.01597 0.00026 0.00000 -0.00269 -0.00242 2.01355 A10 1.23804 -0.00019 0.00000 -0.01259 -0.01261 1.22543 A11 2.15628 -0.00007 0.00000 -0.00256 -0.00283 2.15345 A12 1.30979 -0.00016 0.00000 -0.01735 -0.01726 1.29253 A13 2.17432 -0.00208 0.00000 -0.01441 -0.01549 2.15883 A14 1.89075 -0.00182 0.00000 -0.00043 -0.00013 1.89062 A15 2.21156 0.00385 0.00000 0.01436 0.01515 2.22671 A16 1.96046 0.00084 0.00000 0.00545 0.00380 1.96426 A17 1.90969 -0.00004 0.00000 -0.00035 0.00041 1.91009 A18 1.90649 -0.00026 0.00000 -0.00253 -0.00225 1.90424 A19 1.91408 -0.00021 0.00000 -0.00073 -0.00052 1.91356 A20 1.92416 -0.00057 0.00000 -0.00461 -0.00390 1.92026 A21 1.84538 0.00020 0.00000 0.00259 0.00237 1.84776 A22 1.95778 0.00125 0.00000 -0.00506 -0.00622 1.95156 A23 1.91105 -0.00033 0.00000 0.00130 0.00193 1.91298 A24 1.91601 -0.00036 0.00000 -0.00114 -0.00107 1.91494 A25 1.91515 -0.00065 0.00000 0.00090 0.00100 1.91615 A26 1.90898 -0.00023 0.00000 0.00342 0.00400 1.91298 A27 1.85187 0.00027 0.00000 0.00093 0.00074 1.85262 A28 1.94346 -0.00023 0.00000 -0.00629 -0.00664 1.93683 A29 1.91250 0.00027 0.00000 0.00612 0.00650 1.91900 A30 1.91709 0.00013 0.00000 -0.00329 -0.00351 1.91357 A31 1.91372 0.00028 0.00000 0.00696 0.00707 1.92079 A32 1.91734 -0.00042 0.00000 -0.00415 -0.00410 1.91324 A33 1.85778 -0.00001 0.00000 0.00107 0.00103 1.85881 A34 1.86365 0.00000 0.00000 -0.01955 -0.01984 1.84381 A35 1.93017 -0.00044 0.00000 0.00381 0.00399 1.93416 A36 1.89976 0.00083 0.00000 0.00915 0.00912 1.90888 A37 1.92981 0.00025 0.00000 0.00731 0.00745 1.93726 A38 1.98257 -0.00056 0.00000 0.00024 0.00029 1.98286 A39 1.85847 -0.00007 0.00000 -0.00037 -0.00046 1.85800 A40 2.02080 -0.00086 0.00000 -0.01091 -0.01135 2.00946 A41 1.88171 0.00033 0.00000 0.00195 0.00201 1.88371 A42 1.90376 0.00010 0.00000 0.00256 0.00277 1.90653 A43 1.88828 0.00047 0.00000 0.00306 0.00324 1.89151 A44 1.89794 0.00019 0.00000 0.00433 0.00441 1.90235 A45 1.86536 -0.00018 0.00000 -0.00035 -0.00043 1.86493 A46 2.00514 -0.00032 0.00000 -0.00587 -0.00587 1.99927 A47 1.89438 0.00029 0.00000 0.00797 0.00807 1.90244 A48 1.89851 0.00012 0.00000 -0.00177 -0.00187 1.89664 A49 1.90444 -0.00010 0.00000 0.00211 0.00218 1.90662 A50 1.89227 0.00013 0.00000 -0.00040 -0.00049 1.89177 A51 1.86412 -0.00011 0.00000 -0.00188 -0.00187 1.86225 A52 1.84510 -0.00007 0.00000 -0.01031 -0.01040 1.83471 A53 1.93990 -0.00046 0.00000 -0.00222 -0.00202 1.93788 A54 1.90967 0.00081 0.00000 0.01153 0.01131 1.92098 A55 1.94759 -0.00006 0.00000 -0.00489 -0.00504 1.94255 A56 1.95763 0.00004 0.00000 0.01199 0.01213 1.96976 A57 1.86501 -0.00023 0.00000 -0.00549 -0.00547 1.85954 A58 2.32892 0.00010 0.00000 0.01902 0.01910 2.34803 A59 1.85850 0.00031 0.00000 0.01976 0.01936 1.87787 A60 2.02613 -0.00023 0.00000 -0.02187 -0.02266 2.00347 A61 1.81858 -0.00123 0.00000 -0.00982 -0.01028 1.80830 A62 1.22208 0.00170 0.00000 -0.00790 -0.00778 1.21430 A63 2.16989 -0.00099 0.00000 -0.00824 -0.00803 2.16187 A64 1.95012 -0.00016 0.00000 -0.00687 -0.00740 1.94272 A65 2.03558 0.00122 0.00000 0.01847 0.01871 2.05428 A66 2.11226 -0.00070 0.00000 0.00070 0.00075 2.11301 D1 -0.18745 0.00095 0.00000 0.05216 0.05209 -0.13536 D2 1.47340 0.00067 0.00000 0.05478 0.05479 1.52819 D3 -3.12081 0.00098 0.00000 0.03451 0.03471 -3.08610 D4 1.95311 0.00005 0.00000 0.04233 0.04213 1.99524 D5 -2.66923 -0.00023 0.00000 0.04496 0.04483 -2.62440 D6 -0.98025 0.00007 0.00000 0.02468 0.02475 -0.95550 D7 -2.31375 0.00013 0.00000 0.04307 0.04306 -2.27070 D8 -0.65290 -0.00015 0.00000 0.04570 0.04575 -0.60715 D9 1.03607 0.00016 0.00000 0.02542 0.02568 1.06175 D10 0.87114 -0.00089 0.00000 -0.04302 -0.04320 0.82795 D11 2.99139 -0.00050 0.00000 -0.03426 -0.03427 2.95711 D12 -1.25679 -0.00029 0.00000 -0.03131 -0.03128 -1.28807 D13 -1.26518 -0.00021 0.00000 -0.03475 -0.03478 -1.29996 D14 0.85506 0.00018 0.00000 -0.02599 -0.02586 0.82921 D15 2.89007 0.00039 0.00000 -0.02304 -0.02287 2.86721 D16 2.99777 -0.00020 0.00000 -0.03804 -0.03823 2.95953 D17 -1.16517 0.00018 0.00000 -0.02928 -0.02931 -1.19448 D18 0.86984 0.00039 0.00000 -0.02633 -0.02632 0.84352 D19 -0.39224 0.00006 0.00000 0.01903 0.01921 -0.37303 D20 2.63350 -0.00001 0.00000 0.01599 0.01641 2.64991 D21 -2.77927 -0.00029 0.00000 0.00194 0.00174 -2.77753 D22 0.24647 -0.00036 0.00000 -0.00110 -0.00107 0.24541 D23 2.52358 0.00007 0.00000 0.03831 0.03825 2.56182 D24 -0.73387 0.00000 0.00000 0.03527 0.03545 -0.69842 D25 -0.33653 0.00083 0.00000 -0.00937 -0.00931 -0.34584 D26 -2.22719 0.00038 0.00000 -0.00377 -0.00341 -2.23061 D27 2.05638 0.00015 0.00000 -0.00072 -0.00061 2.05577 D28 1.65049 0.00038 0.00000 -0.00723 -0.00753 1.64296 D29 -0.24017 -0.00007 0.00000 -0.00163 -0.00163 -0.24181 D30 -2.23979 -0.00030 0.00000 0.00142 0.00117 -2.23861 D31 -2.29003 0.00053 0.00000 0.01131 0.01144 -2.27859 D32 2.10250 0.00008 0.00000 0.01691 0.01733 2.11983 D33 0.10289 -0.00014 0.00000 0.01996 0.02014 0.12302 D34 0.23275 -0.00042 0.00000 -0.09660 -0.09617 0.13658 D35 2.36280 -0.00014 0.00000 -0.09410 -0.09397 2.26883 D36 -1.90788 -0.00007 0.00000 -0.09260 -0.09216 -2.00004 D37 -2.77154 0.00015 0.00000 -0.09149 -0.09120 -2.86274 D38 -0.64149 0.00042 0.00000 -0.08899 -0.08900 -0.73049 D39 1.37101 0.00050 0.00000 -0.08749 -0.08719 1.28383 D40 -3.11269 -0.00018 0.00000 -0.05048 -0.05111 3.11939 D41 -0.39427 0.00029 0.00000 -0.00695 -0.00698 -0.40125 D42 -0.09010 -0.00077 0.00000 -0.05608 -0.05671 -0.14681 D43 2.62833 -0.00030 0.00000 -0.01254 -0.01258 2.61574 D44 0.47208 0.00058 0.00000 0.09790 0.09825 0.57034 D45 2.60266 0.00035 0.00000 0.09655 0.09670 2.69935 D46 -1.65411 0.00027 0.00000 0.09777 0.09809 -1.55601 D47 -1.65547 0.00020 0.00000 0.09517 0.09552 -1.55995 D48 0.47510 -0.00002 0.00000 0.09382 0.09397 0.56907 D49 2.50152 -0.00010 0.00000 0.09503 0.09536 2.59689 D50 2.60271 0.00041 0.00000 0.09512 0.09520 2.69791 D51 -1.54990 0.00019 0.00000 0.09377 0.09364 -1.45626 D52 0.47652 0.00011 0.00000 0.09498 0.09504 0.57156 D53 -1.02826 -0.00009 0.00000 -0.03504 -0.03447 -1.06273 D54 3.13539 -0.00047 0.00000 -0.04331 -0.04305 3.09233 D55 1.09952 -0.00037 0.00000 -0.04625 -0.04603 1.05349 D56 3.12669 -0.00005 0.00000 -0.03390 -0.03343 3.09326 D57 1.00715 -0.00043 0.00000 -0.04217 -0.04202 0.96514 D58 -1.02871 -0.00033 0.00000 -0.04511 -0.04500 -1.07371 D59 1.10194 0.00013 0.00000 -0.03748 -0.03719 1.06475 D60 -1.01759 -0.00025 0.00000 -0.04575 -0.04578 -1.06338 D61 -3.05346 -0.00015 0.00000 -0.04869 -0.04876 -3.10222 D62 -0.30958 -0.00042 0.00000 0.01061 0.01046 -0.29912 D63 1.80733 -0.00015 0.00000 0.00876 0.00860 1.81593 D64 -2.45636 -0.00013 0.00000 0.01074 0.01064 -2.44572 D65 1.79095 -0.00038 0.00000 0.00966 0.00961 1.80056 D66 -2.37532 -0.00010 0.00000 0.00781 0.00775 -2.36758 D67 -0.35583 -0.00008 0.00000 0.00979 0.00978 -0.34605 D68 -2.45635 -0.00023 0.00000 0.01679 0.01682 -2.43953 D69 -0.33944 0.00005 0.00000 0.01494 0.01496 -0.32448 D70 1.68005 0.00007 0.00000 0.01692 0.01700 1.69705 D71 -1.98977 -0.00166 0.00000 -0.03724 -0.03713 -2.02689 D72 -0.70129 -0.00025 0.00000 -0.05020 -0.05008 -0.75137 D73 1.83188 -0.00003 0.00000 -0.03273 -0.03259 1.79930 D74 2.19266 -0.00126 0.00000 -0.03405 -0.03401 2.15865 D75 -2.80205 0.00014 0.00000 -0.04701 -0.04696 -2.84901 D76 -0.26888 0.00037 0.00000 -0.02954 -0.02947 -0.29834 D77 0.10451 -0.00097 0.00000 -0.03897 -0.03898 0.06553 D78 1.39298 0.00044 0.00000 -0.05192 -0.05193 1.34105 D79 -2.35703 0.00066 0.00000 -0.03445 -0.03444 -2.39146 D80 0.90470 0.00029 0.00000 0.02714 0.02695 0.93165 D81 3.04159 0.00016 0.00000 0.03190 0.03186 3.07345 D82 -1.21951 0.00025 0.00000 0.03303 0.03299 -1.18652 D83 -1.20869 0.00009 0.00000 0.02963 0.02953 -1.17915 D84 0.92821 -0.00004 0.00000 0.03439 0.03444 0.96264 D85 2.95029 0.00005 0.00000 0.03553 0.03557 2.98586 D86 3.05454 -0.00005 0.00000 0.02612 0.02594 3.08049 D87 -1.09175 -0.00018 0.00000 0.03088 0.03085 -1.06090 D88 0.93034 -0.00009 0.00000 0.03201 0.03198 0.96231 D89 -0.38701 0.00013 0.00000 -0.02378 -0.02363 -0.41064 D90 1.72911 -0.00025 0.00000 -0.03739 -0.03720 1.69191 D91 -2.49849 -0.00031 0.00000 -0.03830 -0.03811 -2.53660 D92 -2.51848 0.00005 0.00000 -0.03170 -0.03170 -2.55018 D93 -0.40236 -0.00033 0.00000 -0.04530 -0.04527 -0.44763 D94 1.65323 -0.00039 0.00000 -0.04621 -0.04619 1.60704 D95 1.74058 0.00017 0.00000 -0.03038 -0.03038 1.71020 D96 -2.42649 -0.00021 0.00000 -0.04399 -0.04396 -2.47044 D97 -0.37090 -0.00027 0.00000 -0.04490 -0.04487 -0.41576 D98 2.02535 -0.00053 0.00000 0.04873 0.04895 2.07431 D99 -0.66237 -0.00114 0.00000 -0.00650 -0.00588 -0.66826 D100 -0.08578 0.00011 0.00000 0.06069 0.06063 -0.02515 D101 -2.77350 -0.00050 0.00000 0.00546 0.00579 -2.76771 D102 -2.17779 0.00042 0.00000 0.06286 0.06282 -2.11497 D103 1.41767 -0.00019 0.00000 0.00763 0.00798 1.42565 D104 0.23768 0.00033 0.00000 0.00356 0.00356 0.24124 D105 -1.46954 0.00106 0.00000 0.01520 0.01544 -1.45410 D106 2.31085 0.00006 0.00000 -0.00999 -0.00968 2.30116 D107 3.04084 0.00078 0.00000 0.04769 0.04719 3.08803 D108 1.33362 0.00151 0.00000 0.05933 0.05907 1.39269 D109 -1.16918 0.00050 0.00000 0.03414 0.03395 -1.13524 Item Value Threshold Converged? Maximum Force 0.005229 0.000450 NO RMS Force 0.000774 0.000300 NO Maximum Displacement 0.277442 0.001800 NO RMS Displacement 0.062832 0.001200 NO Predicted change in Energy=-7.516065D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.208879 -1.502659 0.374695 2 6 0 1.072161 -0.786705 1.031136 3 6 0 0.610179 0.438062 0.512151 4 6 0 1.428825 1.327709 -0.366718 5 6 0 2.753482 0.673851 -0.798140 6 6 0 2.614549 -0.847752 -0.954746 7 1 0 3.079753 -1.525173 1.063300 8 1 0 0.839005 1.603302 -1.265181 9 1 0 3.093554 1.118668 -1.751321 10 1 0 3.566106 -1.280202 -1.313171 11 6 0 -1.635182 -1.412069 -0.232291 12 6 0 -2.370896 -0.314967 -1.073974 13 6 0 -2.867696 0.911249 -0.266485 14 6 0 -1.767853 1.608981 0.596904 15 6 0 -0.740232 0.566851 0.829716 16 6 0 -1.259312 -0.748540 1.054660 17 1 0 -2.295968 -2.277383 -0.052756 18 1 0 -1.672278 0.041090 -1.854214 19 1 0 -3.304379 1.647182 -0.963075 20 1 0 -1.342725 2.480661 0.068364 21 1 0 -2.208990 1.993694 1.534007 22 1 0 -3.683940 0.585911 0.404804 23 1 0 -3.227968 -0.771870 -1.596572 24 1 0 -0.769457 -1.792585 -0.803188 25 1 0 1.931162 -2.563830 0.204674 26 1 0 1.855512 -1.074013 -1.727732 27 1 0 3.541198 0.900231 -0.054510 28 1 0 1.630872 2.278709 0.166832 29 1 0 -1.856114 -0.970549 1.927038 30 1 0 0.777525 -1.173168 2.001238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495203 0.000000 3 C 2.518161 1.408129 0.000000 4 C 3.028063 2.559679 1.494678 0.000000 5 C 2.531666 2.882068 2.523134 1.538952 0.000000 6 C 1.536517 2.515237 2.796892 2.546439 1.535938 7 H 1.110452 2.139345 3.202632 3.592972 2.899503 8 H 3.769979 3.322585 2.137535 1.109538 2.178813 9 H 3.489120 3.931736 3.428365 2.175351 1.105471 10 H 2.177256 3.458190 3.875789 3.502135 2.178059 11 C 3.892742 3.052381 3.003136 4.112492 4.891995 12 C 4.948090 4.063086 3.459720 4.199581 5.226194 13 C 5.657709 4.482113 3.595246 4.317820 5.651252 14 C 5.054312 3.740795 2.652031 3.350586 4.823182 15 C 3.631414 2.271003 1.393214 2.591364 3.855827 16 C 3.613778 2.331904 2.279767 3.682011 4.643122 17 H 4.590921 3.839432 4.017270 5.193202 5.895958 18 H 4.734403 4.067239 3.311629 3.672176 4.593803 19 H 6.489002 5.390250 4.354542 4.781310 6.137773 20 H 5.345519 4.175439 2.860593 3.033164 4.560077 21 H 5.752048 4.330064 3.378149 4.158123 5.639771 22 H 6.252067 4.989676 4.298004 5.223588 6.549443 23 H 5.829172 5.039462 4.543349 5.254188 6.205267 24 H 3.215891 2.787131 2.934161 3.841768 4.300515 25 H 1.110008 2.139882 3.294070 3.965213 3.487754 26 H 2.174582 2.882281 2.975618 2.793330 2.173827 27 H 2.780858 3.181278 3.020857 2.177690 1.106675 28 H 3.830932 3.233565 2.132848 1.109008 2.183344 29 H 4.383728 3.067773 3.173120 4.618888 5.601698 30 H 2.191570 1.085017 2.200329 3.505110 3.892609 6 7 8 9 10 6 C 0.000000 7 H 2.178949 0.000000 8 H 3.042464 4.497791 0.000000 9 H 2.175037 3.861629 2.356734 0.000000 10 H 1.104963 2.438065 3.969128 2.483920 0.000000 11 C 4.347483 4.891008 4.034963 5.574319 5.314046 12 C 5.015251 5.978471 3.744300 5.689845 6.019709 13 C 5.798516 6.563278 3.900764 6.146891 6.876904 14 C 5.258193 5.791349 3.203608 5.421056 6.359786 15 C 4.054622 4.361584 2.820783 4.654479 5.152487 16 C 4.365129 4.408029 3.913535 5.505220 5.401291 17 H 5.193323 5.541640 5.133980 6.592817 6.078398 18 H 4.469448 5.791965 3.015627 4.887220 5.429476 19 H 6.423276 7.411287 4.154616 6.467938 7.476344 20 H 5.271158 6.049373 2.703341 4.984662 6.336352 21 H 6.126519 6.369835 4.156698 6.298891 7.223334 22 H 6.601116 7.116027 4.927572 7.132120 7.680950 23 H 5.878154 6.886924 4.721390 6.599979 6.818956 24 H 3.516700 4.286223 3.785846 4.929220 4.395421 25 H 2.180870 1.770680 4.551732 4.328726 2.573829 26 H 1.106725 3.080937 2.900905 2.518166 1.772148 27 H 2.173602 2.710169 3.043333 1.768408 2.517764 28 H 3.464147 4.168025 1.770279 2.676648 4.312933 29 H 5.320393 5.041472 4.906999 6.511096 6.324184 30 H 3.495482 2.510755 4.287430 4.969729 4.332776 11 12 13 14 15 11 C 0.000000 12 C 1.566314 0.000000 13 C 2.630221 1.549984 0.000000 14 C 3.135587 2.618600 1.562666 0.000000 15 C 2.417626 2.657198 2.417926 1.481972 0.000000 16 C 1.495925 2.440223 2.662183 2.454803 1.431885 17 H 1.103467 2.213499 3.246525 3.975523 3.359871 18 H 2.178000 1.106173 2.169581 2.911253 2.889397 19 H 3.560799 2.175711 1.103417 2.189956 3.309995 20 H 3.915261 3.190236 2.213756 1.104497 2.146002 21 H 3.879212 3.486789 2.201671 1.104884 2.165446 22 H 2.931762 2.173120 1.105771 2.180588 2.974278 23 H 2.192735 1.102923 2.175273 3.551298 3.723959 24 H 1.104624 2.195743 3.464299 3.811522 2.869523 25 H 3.773102 5.019964 5.943669 5.590072 4.162714 26 H 3.812554 4.343510 5.327776 5.072589 3.996356 27 H 5.672147 6.121182 6.412408 5.395617 4.384478 28 H 4.944517 4.927566 4.721739 3.490677 2.998668 29 H 2.215051 3.114620 3.062026 2.903622 2.193833 30 H 3.296495 4.483971 4.772315 4.023861 2.589154 16 17 18 19 20 16 C 0.000000 17 H 2.153692 0.000000 18 H 3.042302 3.001593 0.000000 19 H 3.740727 4.153046 2.457116 0.000000 20 H 3.377495 4.854104 3.123527 2.367835 0.000000 21 H 2.941345 4.557136 3.947248 2.748703 1.770779 22 H 2.842867 3.214698 3.073561 1.772415 3.030603 23 H 3.302299 2.349162 1.774106 2.501793 4.111582 24 H 2.186684 1.768732 2.298282 4.275908 4.398735 25 H 3.767875 4.244638 4.899939 6.819616 6.015298 26 H 4.189244 4.635561 3.701993 5.883373 5.107875 27 H 5.195537 6.646032 5.581880 6.945888 5.134741 28 H 4.278509 6.018826 4.472400 5.102178 2.982073 29 H 1.080048 2.412648 3.918555 4.159656 3.953364 30 H 2.285831 3.858049 4.726570 5.779574 4.645635 21 22 23 24 25 21 H 0.000000 22 H 2.330758 0.000000 23 H 4.299673 2.461095 0.000000 24 H 4.676606 3.951038 2.777695 0.000000 25 H 6.299128 6.441296 5.750846 2.983949 0.000000 26 H 6.047309 6.163488 5.094139 2.874298 2.441203 27 H 6.064957 7.246543 7.141112 5.137463 3.828722 28 H 4.085944 5.582958 6.001995 4.824723 4.851988 29 H 3.010935 2.842659 3.786460 3.051344 4.455170 30 H 4.377967 5.054466 5.399004 3.262152 2.548031 26 27 28 29 30 26 H 0.000000 27 H 3.088503 0.000000 28 H 3.857536 2.366123 0.000000 29 H 5.210011 6.046266 5.080853 0.000000 30 H 3.882925 4.020320 4.001088 2.642464 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.358330 -1.236767 -0.360232 2 6 0 -1.100387 -0.754705 -1.008945 3 6 0 -0.511459 0.457867 -0.601929 4 6 0 -1.255095 1.544448 0.105467 5 6 0 -2.677613 1.119015 0.510215 6 6 0 -2.750777 -0.376825 0.851118 7 1 0 -3.182733 -1.235913 -1.104183 8 1 0 -0.687552 1.853712 1.007313 9 1 0 -3.010962 1.717346 1.377940 10 1 0 -3.770539 -0.639754 1.185629 11 6 0 1.421733 -1.550621 0.515018 12 6 0 2.245731 -0.457799 1.276666 13 6 0 2.946893 0.587493 0.372129 14 6 0 2.001524 1.304230 -0.644970 15 6 0 0.860358 0.377293 -0.831430 16 6 0 1.212959 -1.010114 -0.864133 17 1 0 1.971486 -2.506948 0.485871 18 1 0 1.555975 0.076328 1.956787 19 1 0 3.435675 1.343983 1.009581 20 1 0 1.665376 2.280754 -0.253408 21 1 0 2.543770 1.511960 -1.584963 22 1 0 3.750730 0.082475 -0.194908 23 1 0 3.002707 -0.949475 1.910449 24 1 0 0.481348 -1.746773 1.060358 25 1 0 -2.233992 -2.294933 -0.048875 26 1 0 -2.074909 -0.598218 1.699073 27 1 0 -3.383559 1.347731 -0.310795 28 1 0 -1.297883 2.439693 -0.547683 29 1 0 1.825110 -1.411026 -1.658516 30 1 0 -0.803279 -1.292032 -1.903521 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7265462 0.6648998 0.5989413 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.4718458016 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= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\product opt TS pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000934 0.001478 -0.000916 Ang= -0.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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) = 0.906411227625E-01 A.U. after 16 cycles NFock= 15 Conv=0.46D-08 -V/T= 1.0021 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 -0.000619678 -0.000716709 -0.000054017 2 6 -0.000767791 0.007341556 -0.003218961 3 6 0.006373115 -0.007143226 0.001714003 4 6 -0.001195447 -0.000162364 -0.000097180 5 6 0.000068724 0.000132065 -0.000055104 6 6 0.000842701 0.000387059 -0.000112509 7 1 -0.000004720 -0.000145344 0.000132502 8 1 -0.000280690 -0.000119563 0.000158133 9 1 0.000198926 0.000187926 0.000130843 10 1 -0.000084973 -0.000018979 -0.000226258 11 6 0.000389493 -0.000961136 0.000259401 12 6 0.000077362 -0.000298354 -0.000174474 13 6 -0.000355173 0.000576263 -0.000414481 14 6 0.000223059 0.000877343 -0.000308114 15 6 -0.002505552 -0.000984925 0.002545135 16 6 -0.000881087 0.000958810 0.000310495 17 1 -0.000022448 0.000067224 -0.000088540 18 1 -0.000064666 -0.000054391 -0.000055604 19 1 0.000045084 -0.000029159 -0.000020157 20 1 -0.000029759 -0.000086570 -0.000067373 21 1 -0.000020259 -0.000031928 0.000037628 22 1 -0.000094050 0.000036913 -0.000028745 23 1 -0.000007191 -0.000046852 0.000172391 24 1 -0.000218224 0.000121532 0.000062883 25 1 0.000164065 0.000262077 0.000001965 26 1 -0.000139189 0.000072809 -0.000086243 27 1 -0.000182049 -0.000274715 0.000266565 28 1 0.000170586 0.000105819 -0.000239104 29 1 -0.000601133 -0.000202193 -0.000396740 30 1 -0.000479036 0.000149010 -0.000148341 ------------------------------------------------------------------- Cartesian Forces: Max 0.007341556 RMS 0.001424861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006291704 RMS 0.000594491 Search for a saddle point. Step number 30 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 16 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03185 0.00003 0.00125 0.00163 0.00292 Eigenvalues --- 0.00704 0.00895 0.00982 0.01285 0.01454 Eigenvalues --- 0.01770 0.02163 0.02432 0.02535 0.02968 Eigenvalues --- 0.02998 0.03050 0.03062 0.03100 0.03113 Eigenvalues --- 0.03216 0.03402 0.03420 0.03669 0.03771 Eigenvalues --- 0.03982 0.04390 0.04421 0.04814 0.05152 Eigenvalues --- 0.05512 0.05634 0.06122 0.06468 0.06519 Eigenvalues --- 0.06560 0.06652 0.06708 0.07040 0.07075 Eigenvalues --- 0.07187 0.07308 0.07622 0.08442 0.09177 Eigenvalues --- 0.09236 0.09568 0.09586 0.11205 0.13774 Eigenvalues --- 0.13857 0.16038 0.16112 0.22537 0.23803 Eigenvalues --- 0.24211 0.24459 0.24967 0.25098 0.25329 Eigenvalues --- 0.25406 0.25407 0.25431 0.25433 0.25459 Eigenvalues --- 0.25466 0.25991 0.26135 0.26594 0.27337 Eigenvalues --- 0.27411 0.27588 0.31058 0.31369 0.32510 Eigenvalues --- 0.33955 0.34143 0.34543 0.34742 0.38349 Eigenvalues --- 0.39056 0.45439 0.45636 0.57649 Eigenvectors required to have negative eigenvalues: R6 D24 D37 D23 D20 1 0.61333 0.26518 -0.19379 0.19355 0.17107 D39 A8 D38 D33 A62 1 -0.17093 0.16697 -0.16013 0.14070 -0.13678 RFO step: Lambda0=2.114539592D-04 Lambda=-8.81272291D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07224346 RMS(Int)= 0.00309941 Iteration 2 RMS(Cart)= 0.00413940 RMS(Int)= 0.00070184 Iteration 3 RMS(Cart)= 0.00000880 RMS(Int)= 0.00070180 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00070180 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82552 0.00060 0.00000 0.00556 0.00553 2.83106 R2 2.90360 0.00023 0.00000 0.00684 0.00713 2.91073 R3 2.09845 0.00008 0.00000 0.00027 0.00027 2.09872 R4 2.09761 -0.00029 0.00000 -0.00341 -0.00341 2.09420 R5 2.66098 -0.00629 0.00000 -0.02098 -0.02188 2.63910 R6 4.40666 0.00142 0.00000 -0.07636 -0.07673 4.32993 R7 2.05038 -0.00006 0.00000 0.00286 0.00286 2.05324 R8 2.82453 -0.00040 0.00000 -0.00392 -0.00435 2.82018 R9 2.63279 0.00273 0.00000 0.00301 0.00342 2.63622 R10 2.90820 -0.00033 0.00000 -0.00143 -0.00151 2.90668 R11 2.09672 -0.00001 0.00000 -0.00021 -0.00021 2.09652 R12 2.09572 0.00001 0.00000 -0.00109 -0.00109 2.09463 R13 2.90250 -0.00051 0.00000 0.00045 0.00097 2.90347 R14 2.08904 0.00002 0.00000 -0.00205 -0.00205 2.08699 R15 2.09131 -0.00001 0.00000 0.00085 0.00085 2.09216 R16 2.08808 0.00001 0.00000 -0.00142 -0.00142 2.08666 R17 2.09141 0.00014 0.00000 0.00128 0.00128 2.09269 R18 2.95990 0.00022 0.00000 -0.00134 -0.00131 2.95859 R19 2.82689 0.00003 0.00000 0.00312 0.00317 2.83006 R20 2.08525 -0.00005 0.00000 -0.00029 -0.00029 2.08497 R21 2.08744 -0.00025 0.00000 -0.00233 -0.00233 2.08511 R22 2.92905 0.00054 0.00000 0.00070 0.00062 2.92967 R23 2.09036 -0.00002 0.00000 -0.00039 -0.00039 2.08998 R24 2.08422 -0.00006 0.00000 0.00025 0.00025 2.08447 R25 2.95301 0.00056 0.00000 -0.00057 -0.00052 2.95249 R26 2.08516 -0.00002 0.00000 -0.00039 -0.00039 2.08476 R27 2.08960 0.00004 0.00000 0.00045 0.00045 2.09005 R28 2.80052 0.00074 0.00000 0.00142 0.00146 2.80198 R29 2.08720 -0.00005 0.00000 -0.00004 -0.00004 2.08716 R30 2.08793 0.00003 0.00000 -0.00017 -0.00017 2.08776 R31 2.70587 -0.00157 0.00000 0.00384 0.00451 2.71038 R32 2.04099 0.00005 0.00000 0.00090 0.00090 2.04190 A1 1.95680 0.00012 0.00000 0.00819 0.00470 1.96150 A2 1.91100 -0.00002 0.00000 -0.00308 -0.00210 1.90890 A3 1.91220 -0.00003 0.00000 0.00044 0.00157 1.91377 A4 1.91572 -0.00007 0.00000 -0.00416 -0.00332 1.91240 A5 1.91878 0.00003 0.00000 -0.00022 0.00102 1.91980 A6 1.84608 -0.00003 0.00000 -0.00179 -0.00233 1.84375 A7 2.09913 -0.00025 0.00000 0.00456 0.00414 2.10326 A8 2.45336 -0.00016 0.00000 -0.03047 -0.02995 2.42341 A9 2.01355 0.00034 0.00000 -0.00329 -0.00287 2.01068 A10 1.22543 0.00049 0.00000 0.01890 0.01924 1.24468 A11 2.15345 -0.00007 0.00000 -0.00421 -0.00442 2.14903 A12 1.29253 -0.00050 0.00000 0.01309 0.01317 1.30570 A13 2.15883 0.00136 0.00000 0.01267 0.00933 2.16816 A14 1.89062 0.00069 0.00000 -0.00796 -0.00786 1.88276 A15 2.22671 -0.00204 0.00000 -0.00796 -0.00511 2.22160 A16 1.96426 -0.00010 0.00000 -0.02148 -0.02581 1.93845 A17 1.91009 0.00006 0.00000 -0.00269 -0.00154 1.90855 A18 1.90424 -0.00003 0.00000 0.01486 0.01643 1.92067 A19 1.91356 0.00027 0.00000 0.01019 0.01119 1.92475 A20 1.92026 -0.00018 0.00000 0.00002 0.00143 1.92168 A21 1.84776 -0.00003 0.00000 0.00047 -0.00013 1.84763 A22 1.95156 -0.00071 0.00000 -0.01714 -0.01985 1.93172 A23 1.91298 0.00044 0.00000 0.00726 0.00846 1.92145 A24 1.91494 -0.00004 0.00000 -0.00124 -0.00090 1.91404 A25 1.91615 0.00007 0.00000 0.01078 0.01185 1.92800 A26 1.91298 0.00035 0.00000 -0.00224 -0.00177 1.91121 A27 1.85262 -0.00008 0.00000 0.00373 0.00330 1.85592 A28 1.93683 -0.00049 0.00000 -0.00049 -0.00305 1.93378 A29 1.91900 0.00043 0.00000 0.00182 0.00293 1.92193 A30 1.91357 -0.00003 0.00000 -0.00144 -0.00103 1.91254 A31 1.92079 0.00012 0.00000 0.00592 0.00678 1.92757 A32 1.91324 0.00011 0.00000 -0.00386 -0.00319 1.91004 A33 1.85881 -0.00012 0.00000 -0.00206 -0.00245 1.85636 A34 1.84381 -0.00030 0.00000 0.00946 0.00946 1.85327 A35 1.93416 0.00029 0.00000 -0.00195 -0.00184 1.93232 A36 1.90888 -0.00019 0.00000 -0.00547 -0.00560 1.90329 A37 1.93726 0.00007 0.00000 -0.00096 -0.00104 1.93622 A38 1.98286 0.00019 0.00000 -0.00128 -0.00120 1.98166 A39 1.85800 -0.00004 0.00000 -0.00006 -0.00007 1.85793 A40 2.00946 0.00031 0.00000 0.00597 0.00593 2.01538 A41 1.88371 -0.00025 0.00000 -0.00052 -0.00051 1.88320 A42 1.90653 0.00001 0.00000 -0.00263 -0.00262 1.90391 A43 1.89151 -0.00009 0.00000 0.00001 -0.00004 1.89147 A44 1.90235 -0.00007 0.00000 -0.00354 -0.00346 1.89888 A45 1.86493 0.00006 0.00000 0.00045 0.00044 1.86537 A46 1.99927 -0.00014 0.00000 0.00171 0.00159 2.00086 A47 1.90244 -0.00001 0.00000 -0.00100 -0.00094 1.90150 A48 1.89664 0.00008 0.00000 -0.00074 -0.00073 1.89591 A49 1.90662 0.00023 0.00000 0.00124 0.00128 1.90789 A50 1.89177 -0.00012 0.00000 -0.00116 -0.00112 1.89065 A51 1.86225 -0.00003 0.00000 -0.00018 -0.00020 1.86205 A52 1.83471 -0.00024 0.00000 0.00547 0.00541 1.84011 A53 1.93788 0.00012 0.00000 -0.00306 -0.00294 1.93494 A54 1.92098 -0.00004 0.00000 -0.00065 -0.00073 1.92025 A55 1.94255 0.00009 0.00000 -0.00345 -0.00346 1.93910 A56 1.96976 0.00006 0.00000 -0.00088 -0.00084 1.96892 A57 1.85954 0.00001 0.00000 0.00236 0.00235 1.86189 A58 2.34803 -0.00042 0.00000 -0.01467 -0.01409 2.33393 A59 1.87787 -0.00014 0.00000 -0.01584 -0.01640 1.86147 A60 2.00347 0.00047 0.00000 0.02176 0.02134 2.02482 A61 1.80830 -0.00022 0.00000 0.00317 0.00291 1.81121 A62 1.21430 -0.00098 0.00000 0.01291 0.01280 1.22710 A63 2.16187 0.00103 0.00000 0.00647 0.00666 2.16852 A64 1.94272 0.00053 0.00000 0.00888 0.00834 1.95106 A65 2.05428 -0.00059 0.00000 -0.01668 -0.01663 2.03765 A66 2.11301 0.00022 0.00000 -0.00072 -0.00037 2.11264 D1 -0.13536 0.00006 0.00000 0.11763 0.11799 -0.01737 D2 1.52819 0.00047 0.00000 0.13469 0.13464 1.66283 D3 -3.08610 -0.00004 0.00000 0.13440 0.13522 -2.95088 D4 1.99524 0.00004 0.00000 0.11568 0.11545 2.11069 D5 -2.62440 0.00044 0.00000 0.13274 0.13210 -2.49230 D6 -0.95550 -0.00006 0.00000 0.13245 0.13268 -0.82283 D7 -2.27070 -0.00003 0.00000 0.11204 0.11235 -2.15835 D8 -0.60715 0.00037 0.00000 0.12910 0.12900 -0.47815 D9 1.06175 -0.00014 0.00000 0.12881 0.12958 1.19133 D10 0.82795 -0.00008 0.00000 -0.09041 -0.09087 0.73708 D11 2.95711 0.00004 0.00000 -0.08202 -0.08236 2.87476 D12 -1.28807 0.00013 0.00000 -0.08430 -0.08423 -1.37230 D13 -1.29996 -0.00008 0.00000 -0.08910 -0.08903 -1.38899 D14 0.82921 0.00004 0.00000 -0.08071 -0.08052 0.74869 D15 2.86721 0.00013 0.00000 -0.08299 -0.08239 2.78482 D16 2.95953 -0.00001 0.00000 -0.08440 -0.08488 2.87465 D17 -1.19448 0.00010 0.00000 -0.07602 -0.07637 -1.27086 D18 0.84352 0.00019 0.00000 -0.07829 -0.07825 0.76527 D19 -0.37303 -0.00008 0.00000 -0.00923 -0.00831 -0.38134 D20 2.64991 -0.00014 0.00000 -0.03729 -0.03636 2.61356 D21 -2.77753 -0.00009 0.00000 0.01679 0.01675 -2.76079 D22 0.24541 -0.00015 0.00000 -0.01127 -0.01129 0.23411 D23 2.56182 0.00008 0.00000 -0.02718 -0.02667 2.53515 D24 -0.69842 0.00002 0.00000 -0.05524 -0.05471 -0.75313 D25 -0.34584 0.00008 0.00000 -0.00289 -0.00212 -0.34796 D26 -2.23061 -0.00043 0.00000 -0.01317 -0.01192 -2.24253 D27 2.05577 -0.00003 0.00000 -0.01895 -0.01824 2.03754 D28 1.64296 0.00022 0.00000 0.02198 0.02151 1.66447 D29 -0.24181 -0.00029 0.00000 0.01170 0.01170 -0.23011 D30 -2.23861 0.00011 0.00000 0.00592 0.00539 -2.23323 D31 -2.27859 0.00016 0.00000 -0.00857 -0.00833 -2.28691 D32 2.11983 -0.00035 0.00000 -0.01885 -0.01813 2.10170 D33 0.12302 0.00005 0.00000 -0.02464 -0.02444 0.09858 D34 0.13658 -0.00008 0.00000 -0.13288 -0.13276 0.00382 D35 2.26883 0.00025 0.00000 -0.13634 -0.13685 2.13198 D36 -2.00004 0.00023 0.00000 -0.12900 -0.12866 -2.12870 D37 -2.86274 -0.00027 0.00000 -0.09966 -0.09928 -2.96202 D38 -0.73049 0.00006 0.00000 -0.10312 -0.10337 -0.83386 D39 1.28383 0.00004 0.00000 -0.09578 -0.09517 1.18866 D40 3.11939 -0.00003 0.00000 0.05126 0.05083 -3.11297 D41 -0.40125 -0.00019 0.00000 0.02630 0.02607 -0.37517 D42 -0.14681 0.00022 0.00000 0.02359 0.02294 -0.12387 D43 2.61574 0.00006 0.00000 -0.00137 -0.00182 2.61392 D44 0.57034 0.00045 0.00000 0.15389 0.15312 0.72346 D45 2.69935 0.00037 0.00000 0.16113 0.16061 2.85997 D46 -1.55601 0.00052 0.00000 0.16909 0.16899 -1.38703 D47 -1.55995 0.00024 0.00000 0.16469 0.16471 -1.39523 D48 0.56907 0.00016 0.00000 0.17192 0.17220 0.74127 D49 2.59689 0.00030 0.00000 0.17988 0.18058 2.77746 D50 2.69791 0.00022 0.00000 0.15819 0.15748 2.85539 D51 -1.45626 0.00014 0.00000 0.16543 0.16497 -1.29129 D52 0.57156 0.00028 0.00000 0.17339 0.17334 0.74490 D53 -1.06273 0.00046 0.00000 -0.05114 -0.05022 -1.11295 D54 3.09233 0.00016 0.00000 -0.05713 -0.05649 3.03584 D55 1.05349 0.00017 0.00000 -0.05582 -0.05558 0.99791 D56 3.09326 0.00032 0.00000 -0.05632 -0.05569 3.03757 D57 0.96514 0.00003 0.00000 -0.06232 -0.06196 0.90317 D58 -1.07371 0.00003 0.00000 -0.06101 -0.06105 -1.13476 D59 1.06475 0.00017 0.00000 -0.06572 -0.06552 0.99922 D60 -1.06338 -0.00012 0.00000 -0.07172 -0.07179 -1.13517 D61 -3.10222 -0.00011 0.00000 -0.07041 -0.07088 3.11008 D62 -0.29912 0.00009 0.00000 0.00157 0.00168 -0.29743 D63 1.81593 0.00000 0.00000 0.00516 0.00519 1.82112 D64 -2.44572 -0.00005 0.00000 0.00401 0.00405 -2.44167 D65 1.80056 0.00014 0.00000 0.00506 0.00516 1.80571 D66 -2.36758 0.00006 0.00000 0.00865 0.00866 -2.35892 D67 -0.34605 0.00001 0.00000 0.00750 0.00752 -0.33853 D68 -2.43953 0.00015 0.00000 0.00052 0.00062 -2.43891 D69 -0.32448 0.00006 0.00000 0.00410 0.00412 -0.32035 D70 1.69705 0.00001 0.00000 0.00296 0.00299 1.70004 D71 -2.02689 0.00096 0.00000 0.00625 0.00652 -2.02037 D72 -0.75137 -0.00011 0.00000 0.02246 0.02253 -0.72884 D73 1.79930 0.00024 0.00000 0.00991 0.01006 1.80935 D74 2.15865 0.00076 0.00000 0.00338 0.00355 2.16220 D75 -2.84901 -0.00031 0.00000 0.01960 0.01956 -2.82945 D76 -0.29834 0.00004 0.00000 0.00705 0.00708 -0.29126 D77 0.06553 0.00063 0.00000 0.00505 0.00522 0.07075 D78 1.34105 -0.00044 0.00000 0.02127 0.02123 1.36229 D79 -2.39146 -0.00009 0.00000 0.00872 0.00876 -2.38271 D80 0.93165 -0.00041 0.00000 -0.00792 -0.00796 0.92369 D81 3.07345 -0.00022 0.00000 -0.00587 -0.00590 3.06755 D82 -1.18652 -0.00022 0.00000 -0.00703 -0.00704 -1.19357 D83 -1.17915 -0.00024 0.00000 -0.01125 -0.01124 -1.19040 D84 0.96264 -0.00005 0.00000 -0.00920 -0.00919 0.95346 D85 2.98586 -0.00005 0.00000 -0.01036 -0.01033 2.97553 D86 3.08049 -0.00023 0.00000 -0.00989 -0.00989 3.07060 D87 -1.06090 -0.00003 0.00000 -0.00784 -0.00783 -1.06873 D88 0.96231 -0.00004 0.00000 -0.00900 -0.00898 0.95334 D89 -0.41064 0.00000 0.00000 -0.01076 -0.01073 -0.42136 D90 1.69191 0.00003 0.00000 -0.01324 -0.01320 1.67870 D91 -2.53660 0.00009 0.00000 -0.01262 -0.01257 -2.54917 D92 -2.55018 -0.00006 0.00000 -0.01161 -0.01160 -2.56177 D93 -0.44763 -0.00003 0.00000 -0.01409 -0.01407 -0.46171 D94 1.60704 0.00003 0.00000 -0.01346 -0.01343 1.59361 D95 1.71020 -0.00008 0.00000 -0.01142 -0.01143 1.69877 D96 -2.47044 -0.00005 0.00000 -0.01391 -0.01391 -2.48435 D97 -0.41576 0.00001 0.00000 -0.01328 -0.01327 -0.42903 D98 2.07431 0.00004 0.00000 -0.00316 -0.00320 2.07110 D99 -0.66826 0.00032 0.00000 0.02962 0.02997 -0.63829 D100 -0.02515 -0.00001 0.00000 -0.00095 -0.00108 -0.02623 D101 -2.76771 0.00027 0.00000 0.03183 0.03209 -2.73562 D102 -2.11497 -0.00012 0.00000 -0.00093 -0.00108 -2.11605 D103 1.42565 0.00016 0.00000 0.03185 0.03209 1.45774 D104 0.24124 -0.00052 0.00000 -0.01346 -0.01351 0.22773 D105 -1.45410 0.00025 0.00000 -0.01859 -0.01863 -1.47272 D106 2.30116 0.00020 0.00000 0.00045 0.00055 2.30171 D107 3.08803 -0.00083 0.00000 -0.03992 -0.04017 3.04786 D108 1.39269 -0.00007 0.00000 -0.04505 -0.04529 1.34740 D109 -1.13524 -0.00012 0.00000 -0.02601 -0.02611 -1.16135 Item Value Threshold Converged? Maximum Force 0.006292 0.000450 NO RMS Force 0.000594 0.000300 NO Maximum Displacement 0.356879 0.001800 NO RMS Displacement 0.072514 0.001200 NO Predicted change in Energy=-6.045187D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.155156 -1.530400 0.301093 2 6 0 1.063180 -0.777315 0.997405 3 6 0 0.617628 0.448530 0.498259 4 6 0 1.416682 1.327355 -0.405268 5 6 0 2.787213 0.701579 -0.715036 6 6 0 2.650138 -0.808017 -0.966051 7 1 0 3.004760 -1.678336 1.000883 8 1 0 0.851668 1.499935 -1.344315 9 1 0 3.242246 1.198766 -1.589920 10 1 0 3.614948 -1.233683 -1.293517 11 6 0 -1.639361 -1.422884 -0.188557 12 6 0 -2.391182 -0.345279 -1.039850 13 6 0 -2.868273 0.906737 -0.259904 14 6 0 -1.753163 1.622651 0.567784 15 6 0 -0.729902 0.582932 0.833217 16 6 0 -1.226374 -0.740083 1.078738 17 1 0 -2.298176 -2.282200 0.023206 18 1 0 -1.711345 -0.014928 -1.847226 19 1 0 -3.312305 1.623994 -0.970854 20 1 0 -1.323714 2.467646 0.000841 21 1 0 -2.182469 2.047171 1.493014 22 1 0 -3.675909 0.604893 0.432818 23 1 0 -3.262783 -0.814121 -1.526910 24 1 0 -0.790807 -1.816457 -0.773818 25 1 0 1.800085 -2.547946 0.042955 26 1 0 1.935828 -0.980474 -1.794522 27 1 0 3.476091 0.874010 0.134342 28 1 0 1.549529 2.326316 0.056301 29 1 0 -1.807141 -0.962262 1.962411 30 1 0 0.807527 -1.143442 1.987928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498132 0.000000 3 C 2.513768 1.396552 0.000000 4 C 3.034972 2.553838 1.492374 0.000000 5 C 2.532537 2.844621 2.498643 1.538150 0.000000 6 C 1.540292 2.524784 2.802536 2.528973 1.536450 7 H 1.110594 2.140464 3.236447 3.678781 2.942057 8 H 3.686377 3.273263 2.134316 1.109429 2.186252 9 H 3.493715 3.917585 3.436854 2.180050 1.104388 10 H 2.182159 3.459496 3.876110 3.490025 2.182893 11 C 3.827489 3.021091 3.011296 4.117059 4.938125 12 C 4.885881 4.033569 3.471146 4.207164 5.293127 13 C 5.611523 4.457934 3.596702 4.308002 5.677477 14 C 5.028699 3.725077 2.646516 3.328956 4.807184 15 C 3.615644 2.256628 1.395026 2.587630 3.844640 16 C 3.558662 2.291300 2.269383 3.669103 4.626542 17 H 4.524886 3.809522 4.022994 5.197370 5.942148 18 H 4.675656 4.046128 3.337695 3.696690 4.693853 19 H 6.439035 5.365183 4.357107 4.771918 6.174173 20 H 5.308207 4.149720 2.844831 2.995824 4.531136 21 H 5.747580 4.331003 3.374276 4.132251 5.602128 22 H 6.211131 4.968725 4.296882 5.211413 6.564973 23 H 5.762700 5.008740 4.555567 5.267010 6.289590 24 H 3.148962 2.766643 2.955002 3.859066 4.375636 25 H 1.108202 2.142228 3.253364 3.919931 3.479711 26 H 2.177642 2.932174 3.006085 2.743285 2.172429 27 H 2.748429 3.048588 2.912778 2.176664 1.107126 28 H 3.911644 3.279441 2.142392 1.108430 2.183253 29 H 4.333885 3.033840 3.164424 4.608827 5.571820 30 H 2.193457 1.086529 2.188504 3.493322 3.824824 6 7 8 9 10 6 C 0.000000 7 H 2.179917 0.000000 8 H 2.950291 4.498573 0.000000 9 H 2.183342 3.878966 2.421959 0.000000 10 H 1.104211 2.415433 3.887281 2.478622 0.000000 11 C 4.402540 4.800821 4.010470 5.715500 5.372568 12 C 5.063051 5.920965 3.743473 5.867040 6.076776 13 C 5.821673 6.539472 3.919922 6.260404 6.905208 14 C 5.258313 5.807058 3.233625 5.457974 6.359221 15 C 4.073914 4.369112 2.843220 4.693485 5.167282 16 C 4.383277 4.334613 3.899631 5.554226 5.413837 17 H 5.257153 5.426015 5.108442 6.739108 6.148023 18 H 4.519734 5.755024 3.019398 5.106596 5.491935 19 H 6.439365 7.395839 4.182528 6.597439 7.500483 20 H 5.239881 6.076589 2.734630 4.998857 6.305995 21 H 6.128066 6.405384 4.189975 6.296968 7.220720 22 H 6.631141 7.082879 4.945529 7.232221 7.714738 23 H 5.939464 6.813127 4.724077 6.809632 6.894468 24 H 3.590823 4.192251 3.744549 5.101285 4.474415 25 H 2.183583 1.767792 4.382847 4.334047 2.609056 26 H 1.107405 3.073095 2.744178 2.549054 1.770470 27 H 2.173080 2.736332 3.076654 1.770093 2.549594 28 H 3.475714 4.364306 1.769644 2.616621 4.331461 29 H 5.335449 4.959001 4.905723 6.541056 6.330386 30 H 3.497673 2.467429 4.253614 4.920853 4.319449 11 12 13 14 15 11 C 0.000000 12 C 1.565621 0.000000 13 C 2.634853 1.550314 0.000000 14 C 3.140109 2.619981 1.562392 0.000000 15 C 2.427846 2.670170 2.423302 1.482745 0.000000 16 C 1.497602 2.449707 2.683246 2.474084 1.434271 17 H 1.103316 2.211426 3.251843 3.980134 3.365202 18 H 2.176857 1.105968 2.169687 2.918165 2.916409 19 H 3.562891 2.175146 1.103209 2.190509 3.317723 20 H 3.907906 3.183563 2.211354 1.104477 2.144204 21 H 3.894090 3.490384 2.200827 1.104795 2.165475 22 H 2.940326 2.173040 1.106007 2.179679 2.973174 23 H 2.190269 1.103054 2.173084 3.550289 3.733289 24 H 1.103391 2.190054 3.463489 3.814903 2.888483 25 H 3.626175 4.857049 5.815507 5.504080 4.102163 26 H 3.944214 4.438019 5.384793 5.095626 4.056521 27 H 5.616745 6.106577 6.356685 5.300324 4.273584 28 H 4.928029 4.885506 4.651038 3.415338 2.973010 29 H 2.206126 3.120152 3.091576 2.937630 2.196167 30 H 3.286706 4.476187 4.771529 4.028053 2.584069 16 17 18 19 20 16 C 0.000000 17 H 2.154306 0.000000 18 H 3.053246 2.997234 0.000000 19 H 3.760424 4.156316 2.452991 0.000000 20 H 3.385390 4.848826 3.119100 2.368635 0.000000 21 H 2.975656 4.573531 3.953659 2.743402 1.772241 22 H 2.868170 3.225095 3.072831 1.772306 3.031382 23 H 3.307846 2.342772 1.774337 2.501210 4.106581 24 H 2.186381 1.767576 2.290219 4.270067 4.386072 25 H 3.674325 4.106915 4.724310 6.676033 5.908981 26 H 4.279361 4.788049 3.773185 5.916466 5.073211 27 H 5.060667 6.581502 5.623727 6.918544 5.059212 28 H 4.260729 6.003694 4.442762 5.018539 2.877251 29 H 1.080524 2.396637 3.926825 4.190260 3.980669 30 H 2.264084 3.847375 4.725111 5.778071 4.640114 21 22 23 24 25 21 H 0.000000 22 H 2.331212 0.000000 23 H 4.298141 2.454549 0.000000 24 H 4.690722 3.955088 2.771730 0.000000 25 H 6.251281 6.330790 5.577029 2.813346 0.000000 26 H 6.077409 6.242277 5.208152 3.029067 2.419032 27 H 5.936463 7.163282 7.142966 5.125406 3.811447 28 H 4.008724 5.514550 5.960474 4.829993 4.880716 29 H 3.068859 2.878876 3.783676 3.041304 4.383011 30 H 4.400571 5.057296 5.387946 3.261114 2.596290 26 27 28 29 30 26 H 0.000000 27 H 3.087399 0.000000 28 H 3.809151 2.413902 0.000000 29 H 5.303272 5.884409 5.071019 0.000000 30 H 3.950513 3.824543 4.039922 2.621062 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.299843 -1.280896 -0.302470 2 6 0 -1.080848 -0.743736 -0.987969 3 6 0 -0.518505 0.469887 -0.586413 4 6 0 -1.257308 1.532071 0.157305 5 6 0 -2.711889 1.109655 0.425012 6 6 0 -2.779976 -0.367764 0.841278 7 1 0 -3.115396 -1.406193 -1.045835 8 1 0 -0.735587 1.741856 1.113668 9 1 0 -3.155756 1.751808 1.206224 10 1 0 -3.809006 -0.638169 1.136678 11 6 0 1.440012 -1.563448 0.461283 12 6 0 2.264948 -0.492328 1.250810 13 6 0 2.942484 0.599651 0.383630 14 6 0 1.979666 1.343433 -0.596593 15 6 0 0.853701 0.407293 -0.829785 16 6 0 1.196055 -0.983853 -0.897896 17 1 0 1.998733 -2.512223 0.390835 18 1 0 1.581962 0.003896 1.965273 19 1 0 3.426627 1.335407 1.047965 20 1 0 1.623873 2.291184 -0.154950 21 1 0 2.516009 1.608131 -1.525487 22 1 0 3.748334 0.129501 -0.210353 23 1 0 3.038900 -1.002127 1.848999 24 1 0 0.513831 -1.786802 1.017855 25 1 0 -2.091245 -2.297469 0.086345 26 1 0 -2.146408 -0.528332 1.735233 27 1 0 -3.318957 1.264874 -0.487732 28 1 0 -1.235336 2.481453 -0.414366 29 1 0 1.799226 -1.370330 -1.706818 30 1 0 -0.810792 -1.246252 -1.912681 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7340617 0.6684351 0.5968011 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.7451734703 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= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\product opt TS pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 -0.005960 0.000730 -0.003558 Ang= -0.80 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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) = 0.904854649539E-01 A.U. after 16 cycles NFock= 15 Conv=0.79D-08 -V/T= 1.0021 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 0.000590764 0.000834648 -0.000077182 2 6 0.001725747 -0.007911514 0.003304809 3 6 -0.006202849 0.007277415 -0.002819445 4 6 0.001309840 0.000784880 0.000158252 5 6 0.000254033 -0.000078979 -0.000643417 6 6 -0.000415592 -0.000348406 0.000353329 7 1 -0.000085742 -0.000105754 -0.000098280 8 1 0.000310209 -0.000050844 -0.000210058 9 1 -0.000084260 -0.000202981 -0.000071677 10 1 0.000030198 0.000087920 0.000242511 11 6 0.000377648 0.000875193 -0.000129394 12 6 -0.000009074 0.000197806 0.000202768 13 6 0.000417642 -0.000495215 0.000436875 14 6 -0.000190246 -0.000865954 0.000527826 15 6 0.001737885 0.001659786 -0.001604984 16 6 -0.000936496 -0.001080269 -0.000368083 17 1 -0.000048091 0.000009108 0.000116006 18 1 -0.000037852 0.000059586 -0.000067341 19 1 0.000104522 0.000108561 -0.000004264 20 1 0.000042562 0.000084044 0.000088880 21 1 -0.000031204 0.000063084 -0.000006137 22 1 -0.000026567 0.000009112 -0.000070044 23 1 -0.000020355 -0.000066417 -0.000055585 24 1 0.000423822 -0.000359333 -0.000075158 25 1 -0.000383934 -0.000174164 -0.000222081 26 1 0.000174809 -0.000112966 0.000080489 27 1 0.000072765 0.000166163 -0.000102597 28 1 -0.000213219 -0.000172156 0.000170623 29 1 0.000344535 -0.000000419 0.000483575 30 1 0.000768500 -0.000191935 0.000459784 ------------------------------------------------------------------- Cartesian Forces: Max 0.007911514 RMS 0.001474625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006952366 RMS 0.000624436 Search for a saddle point. Step number 31 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 19 20 21 22 23 24 25 26 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03326 0.00079 0.00100 0.00127 0.00236 Eigenvalues --- 0.00708 0.00898 0.00993 0.01299 0.01448 Eigenvalues --- 0.01768 0.02155 0.02433 0.02531 0.02969 Eigenvalues --- 0.02999 0.03051 0.03062 0.03100 0.03112 Eigenvalues --- 0.03215 0.03402 0.03420 0.03684 0.03792 Eigenvalues --- 0.03982 0.04396 0.04431 0.04822 0.05186 Eigenvalues --- 0.05525 0.05644 0.06136 0.06469 0.06522 Eigenvalues --- 0.06565 0.06652 0.06717 0.07040 0.07078 Eigenvalues --- 0.07189 0.07312 0.07625 0.08454 0.09185 Eigenvalues --- 0.09249 0.09570 0.09587 0.11252 0.13806 Eigenvalues --- 0.13847 0.16091 0.16141 0.22624 0.23820 Eigenvalues --- 0.24249 0.24479 0.24999 0.25105 0.25346 Eigenvalues --- 0.25406 0.25413 0.25431 0.25433 0.25459 Eigenvalues --- 0.25466 0.26000 0.26147 0.26616 0.27376 Eigenvalues --- 0.27412 0.27598 0.31075 0.31367 0.32920 Eigenvalues --- 0.33973 0.34195 0.34585 0.34778 0.38398 Eigenvalues --- 0.39128 0.45487 0.45674 0.57808 Eigenvectors required to have negative eigenvalues: R6 D24 D23 D37 D20 1 0.61206 0.26778 0.19729 -0.18418 0.17111 A8 D39 D38 D33 A62 1 0.17030 -0.15748 -0.14644 0.14154 -0.13605 RFO step: Lambda0=1.238160395D-04 Lambda=-3.65168311D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01341492 RMS(Int)= 0.00009915 Iteration 2 RMS(Cart)= 0.00012592 RMS(Int)= 0.00002652 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002652 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83106 -0.00053 0.00000 -0.00285 -0.00284 2.82822 R2 2.91073 -0.00019 0.00000 -0.00306 -0.00304 2.90769 R3 2.09872 -0.00011 0.00000 -0.00069 -0.00069 2.09803 R4 2.09420 0.00033 0.00000 0.00293 0.00293 2.09713 R5 2.63910 0.00695 0.00000 0.01368 0.01369 2.65279 R6 4.32993 -0.00040 0.00000 0.03613 0.03612 4.36605 R7 2.05324 0.00030 0.00000 -0.00098 -0.00098 2.05226 R8 2.82018 0.00104 0.00000 0.00258 0.00257 2.82275 R9 2.63622 -0.00163 0.00000 -0.00193 -0.00191 2.63430 R10 2.90668 0.00079 0.00000 0.00055 0.00054 2.90722 R11 2.09652 0.00001 0.00000 0.00025 0.00025 2.09677 R12 2.09463 -0.00011 0.00000 -0.00030 -0.00030 2.09433 R13 2.90347 0.00049 0.00000 -0.00058 -0.00059 2.90288 R14 2.08699 -0.00007 0.00000 0.00031 0.00031 2.08730 R15 2.09216 -0.00001 0.00000 -0.00017 -0.00017 2.09199 R16 2.08666 -0.00008 0.00000 0.00062 0.00062 2.08728 R17 2.09269 -0.00016 0.00000 -0.00059 -0.00059 2.09210 R18 2.95859 -0.00017 0.00000 0.00036 0.00038 2.95897 R19 2.83006 -0.00043 0.00000 -0.00211 -0.00210 2.82796 R20 2.08497 0.00004 0.00000 0.00047 0.00047 2.08544 R21 2.08511 0.00049 0.00000 0.00165 0.00165 2.08676 R22 2.92967 -0.00024 0.00000 0.00006 0.00006 2.92973 R23 2.08998 0.00004 0.00000 0.00009 0.00009 2.09006 R24 2.08447 0.00007 0.00000 0.00016 0.00016 2.08463 R25 2.95249 -0.00046 0.00000 0.00045 0.00045 2.95295 R26 2.08476 0.00003 0.00000 0.00040 0.00040 2.08517 R27 2.09005 -0.00003 0.00000 -0.00031 -0.00031 2.08974 R28 2.80198 -0.00089 0.00000 -0.00122 -0.00123 2.80075 R29 2.08716 0.00004 0.00000 0.00005 0.00005 2.08721 R30 2.08776 0.00003 0.00000 0.00011 0.00011 2.08787 R31 2.71038 0.00213 0.00000 -0.00015 -0.00019 2.71019 R32 2.04190 0.00021 0.00000 -0.00043 -0.00043 2.04146 A1 1.96150 0.00018 0.00000 0.00345 0.00341 1.96491 A2 1.90890 -0.00009 0.00000 0.00226 0.00225 1.91115 A3 1.91377 -0.00008 0.00000 -0.00526 -0.00524 1.90853 A4 1.91240 -0.00004 0.00000 0.00181 0.00181 1.91421 A5 1.91980 -0.00008 0.00000 -0.00303 -0.00302 1.91679 A6 1.84375 0.00009 0.00000 0.00062 0.00062 1.84437 A7 2.10326 0.00010 0.00000 0.00018 0.00021 2.10348 A8 2.42341 0.00020 0.00000 0.00781 0.00778 2.43119 A9 2.01068 -0.00036 0.00000 0.00014 0.00013 2.01081 A10 1.24468 -0.00042 0.00000 -0.00923 -0.00919 1.23548 A11 2.14903 0.00023 0.00000 0.00088 0.00084 2.14987 A12 1.30570 0.00055 0.00000 -0.00076 -0.00074 1.30496 A13 2.16816 -0.00156 0.00000 -0.00714 -0.00724 2.16091 A14 1.88276 -0.00083 0.00000 0.00320 0.00314 1.88590 A15 2.22160 0.00238 0.00000 0.00648 0.00650 2.22810 A16 1.93845 0.00024 0.00000 0.00830 0.00821 1.94666 A17 1.90855 -0.00008 0.00000 0.00049 0.00050 1.90906 A18 1.92067 -0.00005 0.00000 -0.00607 -0.00603 1.91464 A19 1.92475 -0.00040 0.00000 -0.00571 -0.00568 1.91907 A20 1.92168 0.00017 0.00000 0.00116 0.00118 1.92286 A21 1.84763 0.00010 0.00000 0.00139 0.00138 1.84901 A22 1.93172 0.00064 0.00000 0.00539 0.00531 1.93702 A23 1.92145 -0.00032 0.00000 -0.00177 -0.00174 1.91970 A24 1.91404 -0.00003 0.00000 -0.00039 -0.00037 1.91367 A25 1.92800 -0.00008 0.00000 -0.00388 -0.00383 1.92417 A26 1.91121 -0.00033 0.00000 0.00071 0.00071 1.91191 A27 1.85592 0.00009 0.00000 -0.00029 -0.00030 1.85562 A28 1.93378 0.00065 0.00000 0.00465 0.00457 1.93835 A29 1.92193 -0.00044 0.00000 -0.00229 -0.00227 1.91966 A30 1.91254 -0.00002 0.00000 0.00002 0.00004 1.91258 A31 1.92757 -0.00014 0.00000 -0.00359 -0.00356 1.92402 A32 1.91004 -0.00020 0.00000 0.00053 0.00054 1.91059 A33 1.85636 0.00013 0.00000 0.00052 0.00050 1.85687 A34 1.85327 0.00016 0.00000 -0.00347 -0.00349 1.84978 A35 1.93232 -0.00025 0.00000 -0.00048 -0.00046 1.93186 A36 1.90329 0.00030 0.00000 0.00384 0.00383 1.90712 A37 1.93622 -0.00012 0.00000 -0.00047 -0.00047 1.93575 A38 1.98166 -0.00011 0.00000 0.00111 0.00113 1.98279 A39 1.85793 0.00001 0.00000 -0.00042 -0.00042 1.85751 A40 2.01538 -0.00020 0.00000 -0.00148 -0.00149 2.01389 A41 1.88320 0.00027 0.00000 0.00101 0.00101 1.88422 A42 1.90391 -0.00013 0.00000 0.00001 0.00003 1.90393 A43 1.89147 0.00000 0.00000 0.00016 0.00016 1.89163 A44 1.89888 0.00012 0.00000 0.00075 0.00076 1.89964 A45 1.86537 -0.00005 0.00000 -0.00040 -0.00040 1.86497 A46 2.00086 0.00018 0.00000 0.00159 0.00155 2.00241 A47 1.90150 0.00004 0.00000 -0.00043 -0.00041 1.90109 A48 1.89591 -0.00012 0.00000 -0.00005 -0.00004 1.89587 A49 1.90789 -0.00032 0.00000 -0.00213 -0.00211 1.90578 A50 1.89065 0.00017 0.00000 0.00078 0.00079 1.89144 A51 1.86205 0.00004 0.00000 0.00017 0.00016 1.86222 A52 1.84011 0.00001 0.00000 -0.00269 -0.00277 1.83734 A53 1.93494 -0.00012 0.00000 0.00101 0.00106 1.93600 A54 1.92025 0.00016 0.00000 0.00032 0.00032 1.92057 A55 1.93910 -0.00007 0.00000 0.00163 0.00165 1.94074 A56 1.96892 0.00007 0.00000 0.00089 0.00092 1.96985 A57 1.86189 -0.00005 0.00000 -0.00108 -0.00110 1.86079 A58 2.33393 0.00022 0.00000 0.00432 0.00440 2.33834 A59 1.86147 0.00014 0.00000 0.00734 0.00733 1.86880 A60 2.02482 -0.00034 0.00000 -0.01023 -0.01031 2.01451 A61 1.81121 -0.00025 0.00000 -0.00876 -0.00877 1.80244 A62 1.22710 0.00105 0.00000 -0.00557 -0.00559 1.22150 A63 2.16852 -0.00081 0.00000 -0.00117 -0.00115 2.16738 A64 1.95106 -0.00053 0.00000 -0.00397 -0.00407 1.94699 A65 2.03765 0.00068 0.00000 0.00945 0.00946 2.04711 A66 2.11264 -0.00020 0.00000 0.00207 0.00207 2.11472 D1 -0.01737 0.00013 0.00000 -0.00286 -0.00286 -0.02024 D2 1.66283 -0.00032 0.00000 -0.01255 -0.01255 1.65028 D3 -2.95088 0.00026 0.00000 -0.00904 -0.00902 -2.95991 D4 2.11069 0.00014 0.00000 0.00335 0.00334 2.11403 D5 -2.49230 -0.00030 0.00000 -0.00633 -0.00634 -2.49864 D6 -0.82283 0.00028 0.00000 -0.00283 -0.00282 -0.82564 D7 -2.15835 0.00015 0.00000 0.00242 0.00242 -2.15593 D8 -0.47815 -0.00029 0.00000 -0.00726 -0.00726 -0.48541 D9 1.19133 0.00029 0.00000 -0.00375 -0.00374 1.18759 D10 0.73708 -0.00005 0.00000 -0.00026 -0.00027 0.73681 D11 2.87476 -0.00009 0.00000 -0.00322 -0.00324 2.87152 D12 -1.37230 -0.00020 0.00000 -0.00392 -0.00392 -1.37622 D13 -1.38899 -0.00004 0.00000 -0.00674 -0.00675 -1.39573 D14 0.74869 -0.00008 0.00000 -0.00970 -0.00971 0.73898 D15 2.78482 -0.00019 0.00000 -0.01040 -0.01040 2.77442 D16 2.87465 -0.00008 0.00000 -0.00681 -0.00681 2.86783 D17 -1.27086 -0.00012 0.00000 -0.00977 -0.00978 -1.28064 D18 0.76527 -0.00023 0.00000 -0.01047 -0.01046 0.75481 D19 -0.38134 0.00003 0.00000 -0.00702 -0.00696 -0.38831 D20 2.61356 0.00019 0.00000 0.01114 0.01113 2.62469 D21 -2.76079 0.00000 0.00000 -0.01156 -0.01153 -2.77231 D22 0.23411 0.00016 0.00000 0.00660 0.00657 0.24068 D23 2.53515 -0.00019 0.00000 -0.00044 -0.00039 2.53476 D24 -0.75313 -0.00003 0.00000 0.01772 0.01770 -0.73543 D25 -0.34796 0.00013 0.00000 -0.00035 -0.00034 -0.34830 D26 -2.24253 0.00048 0.00000 0.00208 0.00212 -2.24041 D27 2.03754 0.00005 0.00000 0.00274 0.00277 2.04030 D28 1.66447 -0.00015 0.00000 -0.00898 -0.00900 1.65546 D29 -0.23011 0.00020 0.00000 -0.00655 -0.00653 -0.23664 D30 -2.23323 -0.00023 0.00000 -0.00589 -0.00589 -2.23911 D31 -2.28691 0.00003 0.00000 -0.00089 -0.00089 -2.28781 D32 2.10170 0.00038 0.00000 0.00155 0.00157 2.10327 D33 0.09858 -0.00004 0.00000 0.00220 0.00222 0.10080 D34 0.00382 0.00010 0.00000 0.02131 0.02128 0.02510 D35 2.13198 -0.00029 0.00000 0.01990 0.01988 2.15185 D36 -2.12870 -0.00025 0.00000 0.01841 0.01841 -2.11028 D37 -2.96202 0.00028 0.00000 0.00018 0.00017 -2.96185 D38 -0.83386 -0.00011 0.00000 -0.00123 -0.00124 -0.83510 D39 1.18866 -0.00007 0.00000 -0.00272 -0.00270 1.18595 D40 -3.11297 0.00014 0.00000 -0.01602 -0.01607 -3.12903 D41 -0.37517 0.00013 0.00000 -0.01384 -0.01390 -0.38907 D42 -0.12387 -0.00014 0.00000 0.00137 0.00141 -0.12246 D43 2.61392 -0.00015 0.00000 0.00354 0.00358 2.61751 D44 0.72346 -0.00043 0.00000 -0.02523 -0.02528 0.69818 D45 2.85997 -0.00032 0.00000 -0.02770 -0.02774 2.83223 D46 -1.38703 -0.00040 0.00000 -0.02932 -0.02934 -1.41637 D47 -1.39523 -0.00022 0.00000 -0.02752 -0.02753 -1.42277 D48 0.74127 -0.00011 0.00000 -0.03000 -0.02999 0.71128 D49 2.77746 -0.00020 0.00000 -0.03161 -0.03160 2.74587 D50 2.85539 -0.00021 0.00000 -0.02653 -0.02655 2.82883 D51 -1.29129 -0.00010 0.00000 -0.02900 -0.02902 -1.32031 D52 0.74490 -0.00018 0.00000 -0.03062 -0.03062 0.71428 D53 -1.11295 -0.00034 0.00000 0.01633 0.01633 -1.09662 D54 3.03584 -0.00012 0.00000 0.01853 0.01853 3.05438 D55 0.99791 -0.00008 0.00000 0.01968 0.01967 1.01758 D56 3.03757 -0.00031 0.00000 0.01756 0.01756 3.05512 D57 0.90317 -0.00010 0.00000 0.01975 0.01976 0.92294 D58 -1.13476 -0.00006 0.00000 0.02090 0.02090 -1.11386 D59 0.99922 -0.00018 0.00000 0.01976 0.01975 1.01897 D60 -1.13517 0.00004 0.00000 0.02195 0.02195 -1.11322 D61 3.11008 0.00008 0.00000 0.02310 0.02309 3.13317 D62 -0.29743 0.00006 0.00000 0.00044 0.00045 -0.29698 D63 1.82112 0.00012 0.00000 0.00042 0.00042 1.82154 D64 -2.44167 0.00014 0.00000 0.00051 0.00050 -2.44117 D65 1.80571 -0.00013 0.00000 -0.00251 -0.00250 1.80322 D66 -2.35892 -0.00006 0.00000 -0.00253 -0.00253 -2.36145 D67 -0.33853 -0.00004 0.00000 -0.00245 -0.00245 -0.34097 D68 -2.43891 -0.00008 0.00000 -0.00100 -0.00098 -2.43989 D69 -0.32035 -0.00001 0.00000 -0.00102 -0.00101 -0.32137 D70 1.70004 0.00001 0.00000 -0.00093 -0.00093 1.69911 D71 -2.02037 -0.00094 0.00000 0.00096 0.00099 -2.01938 D72 -0.72884 0.00003 0.00000 -0.00867 -0.00864 -0.73748 D73 1.80935 -0.00014 0.00000 0.00284 0.00287 1.81223 D74 2.16220 -0.00068 0.00000 0.00394 0.00394 2.16614 D75 -2.82945 0.00030 0.00000 -0.00569 -0.00569 -2.83514 D76 -0.29126 0.00013 0.00000 0.00581 0.00583 -0.28543 D77 0.07075 -0.00053 0.00000 0.00404 0.00405 0.07480 D78 1.36229 0.00045 0.00000 -0.00558 -0.00558 1.35671 D79 -2.38271 0.00028 0.00000 0.00592 0.00593 -2.37677 D80 0.92369 0.00043 0.00000 -0.00309 -0.00312 0.92058 D81 3.06755 0.00017 0.00000 -0.00509 -0.00510 3.06245 D82 -1.19357 0.00018 0.00000 -0.00515 -0.00515 -1.19872 D83 -1.19040 0.00021 0.00000 -0.00353 -0.00354 -1.19394 D84 0.95346 -0.00004 0.00000 -0.00553 -0.00552 0.94794 D85 2.97553 -0.00004 0.00000 -0.00558 -0.00557 2.96995 D86 3.07060 0.00021 0.00000 -0.00354 -0.00355 3.06704 D87 -1.06873 -0.00004 0.00000 -0.00554 -0.00554 -1.07427 D88 0.95334 -0.00004 0.00000 -0.00559 -0.00559 0.94775 D89 -0.42136 0.00010 0.00000 0.01429 0.01430 -0.40706 D90 1.67870 -0.00005 0.00000 0.01517 0.01518 1.69388 D91 -2.54917 -0.00009 0.00000 0.01466 0.01468 -2.53449 D92 -2.56177 0.00016 0.00000 0.01536 0.01537 -2.54641 D93 -0.46171 0.00001 0.00000 0.01625 0.01625 -0.44546 D94 1.59361 -0.00003 0.00000 0.01573 0.01575 1.60935 D95 1.69877 0.00019 0.00000 0.01588 0.01587 1.71465 D96 -2.48435 0.00004 0.00000 0.01676 0.01675 -2.46759 D97 -0.42903 0.00001 0.00000 0.01625 0.01625 -0.41278 D98 2.07110 -0.00029 0.00000 -0.01575 -0.01573 2.05538 D99 -0.63829 -0.00038 0.00000 -0.02141 -0.02135 -0.65964 D100 -0.02623 -0.00011 0.00000 -0.01622 -0.01622 -0.04244 D101 -2.73562 -0.00020 0.00000 -0.02189 -0.02184 -2.75746 D102 -2.11605 -0.00005 0.00000 -0.01659 -0.01661 -2.13265 D103 1.45774 -0.00013 0.00000 -0.02225 -0.02223 1.43551 D104 0.22773 0.00053 0.00000 0.00763 0.00765 0.23538 D105 -1.47272 0.00027 0.00000 0.01820 0.01819 -1.45453 D106 2.30171 0.00011 0.00000 0.00338 0.00340 2.30511 D107 3.04786 0.00065 0.00000 0.01237 0.01237 3.06023 D108 1.34740 0.00039 0.00000 0.02294 0.02292 1.37032 D109 -1.16135 0.00023 0.00000 0.00811 0.00812 -1.15323 Item Value Threshold Converged? Maximum Force 0.006952 0.000450 NO RMS Force 0.000624 0.000300 NO Maximum Displacement 0.062262 0.001800 NO RMS Displacement 0.013410 0.001200 NO Predicted change in Energy=-1.239432D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.165501 -1.527700 0.310341 2 6 0 1.067384 -0.780600 1.000184 3 6 0 0.609870 0.445057 0.491180 4 6 0 1.414920 1.323456 -0.409678 5 6 0 2.783258 0.698729 -0.732410 6 6 0 2.656562 -0.814896 -0.961788 7 1 0 3.014866 -1.668889 1.011237 8 1 0 0.850681 1.504695 -1.347716 9 1 0 3.219832 1.185063 -1.622868 10 1 0 3.627066 -1.235727 -1.279645 11 6 0 -1.641250 -1.419534 -0.191512 12 6 0 -2.385865 -0.337820 -1.044296 13 6 0 -2.867886 0.910162 -0.260862 14 6 0 -1.760890 1.619823 0.583388 15 6 0 -0.734551 0.580375 0.833949 16 6 0 -1.241282 -0.738602 1.079649 17 1 0 -2.303420 -2.278308 0.013175 18 1 0 -1.700156 -0.003534 -1.845122 19 1 0 -3.301392 1.633816 -0.972158 20 1 0 -1.334584 2.477607 0.033481 21 1 0 -2.196532 2.026073 1.513915 22 1 0 -3.684319 0.606036 0.420187 23 1 0 -3.253793 -0.804194 -1.540391 24 1 0 -0.787088 -1.814541 -0.769246 25 1 0 1.812769 -2.548983 0.057136 26 1 0 1.947401 -1.004417 -1.790537 27 1 0 3.485516 0.889375 0.101866 28 1 0 1.550163 2.317619 0.061080 29 1 0 -1.822253 -0.958639 1.963443 30 1 0 0.809244 -1.146813 1.989463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496630 0.000000 3 C 2.518821 1.403794 0.000000 4 C 3.034945 2.556472 1.493733 0.000000 5 C 2.534943 2.852107 2.507017 1.538436 0.000000 6 C 1.538682 2.525074 2.808477 2.533584 1.536140 7 H 1.110231 2.140530 3.243953 3.678717 2.949502 8 H 3.697746 3.283621 2.135969 1.109562 2.182438 9 H 3.493994 3.921386 3.439289 2.179148 1.104552 10 H 2.179329 3.457851 3.881279 3.492828 2.180275 11 C 3.841212 3.027387 3.001718 4.112392 4.935167 12 C 4.895487 4.037435 3.456156 4.196254 5.281244 13 C 5.621782 4.464892 3.588409 4.305274 5.674723 14 C 5.039643 3.732946 2.647467 3.340626 4.819648 15 C 3.623320 2.264257 1.394013 2.592105 3.852592 16 C 3.580598 2.310415 2.274667 3.677716 4.641810 17 H 4.541252 3.818328 4.016524 5.193993 5.940785 18 H 4.681068 4.044610 3.315986 3.677649 4.672505 19 H 6.444137 5.367098 4.341944 4.759864 6.160749 20 H 5.326324 4.161716 2.849852 3.014669 4.550563 21 H 5.753714 4.335260 3.379570 4.151683 5.621932 22 H 6.227783 4.983757 4.297792 5.215899 6.570130 23 H 5.772124 5.012748 4.540463 5.253788 6.273562 24 H 3.156828 2.763871 2.940400 3.850345 4.366377 25 H 1.109753 2.138251 3.255708 3.920713 3.480354 26 H 2.176024 2.934731 3.015990 2.758495 2.172325 27 H 2.761911 3.072972 2.935698 2.176573 1.107036 28 H 3.902210 3.273218 2.139071 1.108270 2.184251 29 H 4.354166 3.051159 3.170670 4.617246 5.587953 30 H 2.191794 1.086012 2.195143 3.496420 3.835537 6 7 8 9 10 6 C 0.000000 7 H 2.179568 0.000000 8 H 2.964903 4.507771 0.000000 9 H 2.180398 3.889160 2.406398 0.000000 10 H 1.104541 2.410510 3.901649 2.478683 0.000000 11 C 4.407959 4.815413 4.012187 5.697616 5.382655 12 C 5.065618 5.929997 3.736597 5.837616 6.084157 13 C 5.829807 6.548016 3.919497 6.244272 6.915718 14 C 5.275349 5.814338 3.250034 5.464812 6.376137 15 C 4.083026 4.375929 2.850788 4.694544 5.175830 16 C 4.400736 4.357168 3.911623 5.559283 5.432699 17 H 5.262466 5.445336 5.109940 6.721450 6.158654 18 H 4.518802 5.758787 3.004819 5.066403 5.497031 19 H 6.441546 7.398435 4.171022 6.568955 7.505488 20 H 5.268812 6.088281 2.762182 5.015662 6.334913 21 H 6.144325 6.408128 4.212633 6.315355 7.235856 22 H 6.643468 7.099556 4.949676 7.223340 7.729027 23 H 5.938618 6.823092 4.713258 6.772870 6.899306 24 H 3.590973 4.200737 3.746231 5.077569 4.481103 25 H 2.181113 1.769156 4.396764 4.329589 2.608313 26 H 1.107092 3.070985 2.773901 2.537916 1.770816 27 H 2.173261 2.755573 3.069570 1.769951 2.538635 28 H 3.476064 4.352057 1.770544 2.627956 4.328664 29 H 5.351395 4.980851 4.916947 6.548260 6.347399 30 H 3.497519 2.468655 4.262509 4.929251 4.316838 11 12 13 14 15 11 C 0.000000 12 C 1.565822 0.000000 13 C 2.633805 1.550345 0.000000 14 C 3.138865 2.621510 1.562632 0.000000 15 C 2.423491 2.664155 2.420431 1.482094 0.000000 16 C 1.496493 2.445779 2.676048 2.465449 1.434171 17 H 1.103566 2.211456 3.249625 3.976796 3.362601 18 H 2.177832 1.106014 2.169865 2.921753 2.907020 19 H 3.562081 2.175026 1.103423 2.189308 3.310654 20 H 3.915658 3.192714 2.212360 1.104503 2.144826 21 H 3.884459 3.488306 2.201319 1.104855 2.165591 22 H 2.941299 2.172914 1.105841 2.180362 2.978755 23 H 2.190528 1.103138 2.173738 3.551768 3.728418 24 H 1.104265 2.193730 3.465860 3.817430 2.882468 25 H 3.642489 4.871440 5.828837 5.516060 4.109156 26 H 3.950648 4.447294 5.403008 5.125775 4.073372 27 H 5.630352 6.106784 6.363782 5.318852 4.294228 28 H 4.920898 4.874990 4.647982 3.423857 2.972417 29 H 2.211112 3.122430 3.087605 2.925199 2.197138 30 H 3.291800 4.479608 4.776651 4.029505 2.588763 16 17 18 19 20 16 C 0.000000 17 H 2.153182 0.000000 18 H 3.050438 2.998631 0.000000 19 H 3.752643 4.155904 2.450905 0.000000 20 H 3.383368 4.853636 3.133505 2.364662 0.000000 21 H 2.957113 4.559752 3.955859 2.748662 1.771587 22 H 2.865548 3.223660 3.072475 1.772453 3.028790 23 H 3.304407 2.343029 1.774177 2.503806 4.114688 24 H 2.186859 1.768198 2.295855 4.272478 4.400757 25 H 3.694623 4.125313 4.736933 6.686546 5.930683 26 H 4.298409 4.790162 3.782778 5.931259 5.120836 27 H 5.094015 6.599534 5.610636 6.911573 5.075482 28 H 4.262645 5.997911 4.425600 5.007271 2.889313 29 H 1.080294 2.403454 3.928397 4.186458 3.971192 30 H 2.280144 3.856770 4.723158 5.779310 4.643090 21 22 23 24 25 21 H 0.000000 22 H 2.329432 0.000000 23 H 4.296160 2.453155 0.000000 24 H 4.685048 3.958269 2.774905 0.000000 25 H 6.255225 6.348537 5.591639 2.825167 0.000000 26 H 6.105362 6.260760 5.211053 3.029317 2.411993 27 H 5.964196 7.182488 7.140270 5.130803 3.823924 28 H 4.029076 5.518902 5.948817 4.819433 4.873684 29 H 3.041491 2.880475 3.788141 3.044951 4.401884 30 H 4.396367 5.072200 5.393100 3.256473 2.589793 26 27 28 29 30 26 H 0.000000 27 H 3.087626 0.000000 28 H 3.823899 2.405646 0.000000 29 H 5.320221 5.920561 5.072085 0.000000 30 H 3.950200 3.856361 4.033598 2.638345 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.312169 -1.274393 -0.309842 2 6 0 -1.085907 -0.749637 -0.988675 3 6 0 -0.510485 0.464615 -0.582323 4 6 0 -1.254133 1.532587 0.150930 5 6 0 -2.708624 1.117131 0.431354 6 6 0 -2.790015 -0.363033 0.834111 7 1 0 -3.125509 -1.395695 -1.055749 8 1 0 -0.733258 1.755225 1.105001 9 1 0 -3.136603 1.753640 1.226165 10 1 0 -3.824549 -0.625236 1.118716 11 6 0 1.437115 -1.559957 0.475161 12 6 0 2.256247 -0.481031 1.260491 13 6 0 2.942261 0.599547 0.385674 14 6 0 1.991091 1.330693 -0.615585 15 6 0 0.859556 0.398040 -0.830971 16 6 0 1.209713 -0.991460 -0.890339 17 1 0 1.996847 -2.509341 0.418345 18 1 0 1.568176 0.024530 1.963508 19 1 0 3.417179 1.345644 1.045474 20 1 0 1.642392 2.291933 -0.198027 21 1 0 2.533944 1.569539 -1.547769 22 1 0 3.755810 0.122372 -0.191670 23 1 0 3.024133 -0.985125 1.871354 24 1 0 0.504223 -1.779780 1.023606 25 1 0 -2.108920 -2.293163 0.080478 26 1 0 -2.165657 -0.536029 1.731832 27 1 0 -3.325650 1.289764 -0.471423 28 1 0 -1.231491 2.473106 -0.434881 29 1 0 1.813962 -1.381771 -1.696302 30 1 0 -0.812926 -1.258237 -1.908582 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7340610 0.6662359 0.5959532 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.5366313834 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= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\product opt TS pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.002786 0.000839 0.000959 Ang= 0.35 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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) = 0.903673808604E-01 A.U. after 16 cycles NFock= 15 Conv=0.22D-08 -V/T= 1.0021 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 -0.000020519 -0.000017628 0.000005004 2 6 -0.000188918 0.000396863 -0.000117751 3 6 0.000190136 -0.000432095 0.000176725 4 6 -0.000062570 -0.000035027 -0.000018594 5 6 -0.000026957 -0.000011090 0.000068380 6 6 -0.000025933 0.000028779 -0.000010408 7 1 -0.000002417 -0.000034675 0.000003618 8 1 -0.000009115 0.000018944 0.000011046 9 1 -0.000021605 0.000001165 -0.000014843 10 1 0.000016123 0.000006587 0.000017571 11 6 0.000036976 -0.000029264 -0.000013627 12 6 0.000010730 0.000000290 0.000008543 13 6 -0.000010089 -0.000000647 -0.000006721 14 6 0.000026117 -0.000009679 0.000005120 15 6 -0.000102922 -0.000320897 -0.000061353 16 6 0.000181341 0.000341679 0.000030670 17 1 0.000005972 -0.000006400 -0.000004408 18 1 -0.000000587 -0.000002657 -0.000001097 19 1 0.000010205 -0.000003722 -0.000012530 20 1 -0.000011970 0.000026237 0.000025789 21 1 0.000001928 -0.000030716 0.000008732 22 1 -0.000008435 0.000016976 -0.000000381 23 1 0.000000768 -0.000001324 0.000002677 24 1 -0.000049900 0.000007520 0.000014903 25 1 -0.000000605 0.000035332 -0.000013930 26 1 0.000019250 -0.000011262 -0.000021814 27 1 0.000016619 0.000005871 -0.000015674 28 1 0.000019457 0.000002614 0.000008743 29 1 0.000021577 0.000014131 -0.000043587 30 1 -0.000014654 0.000044093 -0.000030803 ------------------------------------------------------------------- Cartesian Forces: Max 0.000432095 RMS 0.000092147 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000412124 RMS 0.000041986 Search for a saddle point. Step number 32 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 19 20 21 22 23 24 25 26 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03419 0.00031 0.00115 0.00182 0.00239 Eigenvalues --- 0.00706 0.00903 0.00989 0.01306 0.01423 Eigenvalues --- 0.01767 0.02128 0.02432 0.02523 0.02969 Eigenvalues --- 0.02999 0.03052 0.03062 0.03100 0.03112 Eigenvalues --- 0.03214 0.03401 0.03419 0.03685 0.03797 Eigenvalues --- 0.03982 0.04391 0.04433 0.04815 0.05199 Eigenvalues --- 0.05535 0.05642 0.06143 0.06468 0.06522 Eigenvalues --- 0.06573 0.06652 0.06719 0.07040 0.07079 Eigenvalues --- 0.07189 0.07310 0.07625 0.08450 0.09188 Eigenvalues --- 0.09247 0.09570 0.09587 0.11256 0.13783 Eigenvalues --- 0.13906 0.16086 0.16146 0.22652 0.23821 Eigenvalues --- 0.24265 0.24479 0.25003 0.25110 0.25351 Eigenvalues --- 0.25406 0.25414 0.25431 0.25434 0.25459 Eigenvalues --- 0.25466 0.26003 0.26149 0.26630 0.27379 Eigenvalues --- 0.27412 0.27604 0.31081 0.31370 0.33144 Eigenvalues --- 0.33989 0.34218 0.34585 0.34779 0.38395 Eigenvalues --- 0.39126 0.45499 0.45683 0.57764 Eigenvectors required to have negative eigenvalues: R6 D24 D23 D37 D20 1 0.60607 0.26892 0.19728 -0.17574 0.17423 A8 D39 D33 D38 A62 1 0.17305 -0.14868 0.14298 -0.13759 -0.13607 RFO step: Lambda0=6.607285198D-08 Lambda=-4.75655820D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00510097 RMS(Int)= 0.00001448 Iteration 2 RMS(Cart)= 0.00001853 RMS(Int)= 0.00000205 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000205 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82822 0.00001 0.00000 0.00012 0.00012 2.82834 R2 2.90769 -0.00001 0.00000 0.00016 0.00016 2.90785 R3 2.09803 0.00000 0.00000 -0.00004 -0.00004 2.09800 R4 2.09713 -0.00003 0.00000 -0.00025 -0.00025 2.09688 R5 2.65279 -0.00041 0.00000 -0.00182 -0.00182 2.65096 R6 4.36605 -0.00012 0.00000 -0.00416 -0.00416 4.36189 R7 2.05226 -0.00004 0.00000 -0.00013 -0.00013 2.05213 R8 2.82275 -0.00005 0.00000 -0.00042 -0.00042 2.82232 R9 2.63430 -0.00001 0.00000 -0.00002 -0.00002 2.63428 R10 2.90722 -0.00005 0.00000 0.00002 0.00002 2.90724 R11 2.09677 0.00000 0.00000 -0.00016 -0.00016 2.09661 R12 2.09433 0.00001 0.00000 0.00027 0.00027 2.09460 R13 2.90288 -0.00004 0.00000 -0.00014 -0.00014 2.90274 R14 2.08730 0.00000 0.00000 0.00028 0.00028 2.08758 R15 2.09199 0.00000 0.00000 -0.00010 -0.00010 2.09189 R16 2.08728 0.00001 0.00000 0.00021 0.00021 2.08749 R17 2.09210 0.00001 0.00000 -0.00001 -0.00001 2.09209 R18 2.95897 -0.00002 0.00000 -0.00004 -0.00004 2.95893 R19 2.82796 0.00003 0.00000 0.00035 0.00035 2.82831 R20 2.08544 0.00000 0.00000 0.00004 0.00004 2.08548 R21 2.08676 -0.00005 0.00000 -0.00045 -0.00045 2.08631 R22 2.92973 -0.00002 0.00000 0.00013 0.00013 2.92985 R23 2.09006 0.00000 0.00000 0.00006 0.00006 2.09013 R24 2.08463 0.00000 0.00000 0.00001 0.00001 2.08464 R25 2.95295 -0.00002 0.00000 0.00030 0.00030 2.95325 R26 2.08517 0.00000 0.00000 0.00002 0.00002 2.08519 R27 2.08974 0.00000 0.00000 -0.00005 -0.00005 2.08968 R28 2.80075 -0.00001 0.00000 -0.00026 -0.00026 2.80049 R29 2.08721 0.00000 0.00000 -0.00022 -0.00022 2.08698 R30 2.08787 0.00000 0.00000 0.00015 0.00015 2.08802 R31 2.71019 -0.00033 0.00000 -0.00171 -0.00171 2.70848 R32 2.04146 -0.00005 0.00000 -0.00017 -0.00017 2.04130 A1 1.96491 -0.00002 0.00000 0.00021 0.00020 1.96512 A2 1.91115 0.00001 0.00000 0.00015 0.00015 1.91130 A3 1.90853 0.00001 0.00000 0.00001 0.00002 1.90854 A4 1.91421 0.00001 0.00000 0.00013 0.00013 1.91434 A5 1.91679 0.00000 0.00000 -0.00046 -0.00045 1.91633 A6 1.84437 -0.00001 0.00000 -0.00006 -0.00006 1.84431 A7 2.10348 0.00002 0.00000 -0.00068 -0.00068 2.10279 A8 2.43119 0.00000 0.00000 -0.00144 -0.00144 2.42975 A9 2.01081 0.00002 0.00000 0.00051 0.00051 2.01131 A10 1.23548 -0.00002 0.00000 0.00071 0.00071 1.23619 A11 2.14987 -0.00003 0.00000 0.00022 0.00022 2.15009 A12 1.30496 -0.00002 0.00000 0.00037 0.00037 1.30533 A13 2.16091 0.00008 0.00000 0.00135 0.00135 2.16226 A14 1.88590 0.00004 0.00000 -0.00054 -0.00054 1.88536 A15 2.22810 -0.00012 0.00000 -0.00076 -0.00076 2.22735 A16 1.94666 -0.00002 0.00000 0.00071 0.00069 1.94736 A17 1.90906 0.00001 0.00000 0.00037 0.00037 1.90943 A18 1.91464 0.00001 0.00000 -0.00059 -0.00058 1.91405 A19 1.91907 0.00002 0.00000 0.00052 0.00052 1.91960 A20 1.92286 -0.00001 0.00000 -0.00090 -0.00089 1.92197 A21 1.84901 0.00000 0.00000 -0.00016 -0.00016 1.84885 A22 1.93702 -0.00003 0.00000 0.00186 0.00185 1.93887 A23 1.91970 0.00001 0.00000 -0.00110 -0.00109 1.91861 A24 1.91367 0.00001 0.00000 0.00031 0.00031 1.91398 A25 1.92417 0.00000 0.00000 -0.00108 -0.00107 1.92310 A26 1.91191 0.00002 0.00000 0.00000 0.00000 1.91191 A27 1.85562 0.00000 0.00000 -0.00007 -0.00007 1.85555 A28 1.93835 -0.00003 0.00000 0.00137 0.00137 1.93972 A29 1.91966 0.00002 0.00000 -0.00075 -0.00074 1.91892 A30 1.91258 0.00000 0.00000 0.00019 0.00019 1.91276 A31 1.92402 0.00000 0.00000 -0.00078 -0.00077 1.92324 A32 1.91059 0.00001 0.00000 -0.00005 -0.00005 1.91053 A33 1.85687 -0.00001 0.00000 -0.00004 -0.00004 1.85682 A34 1.84978 -0.00001 0.00000 0.00019 0.00019 1.84997 A35 1.93186 0.00000 0.00000 0.00008 0.00009 1.93194 A36 1.90712 0.00000 0.00000 -0.00017 -0.00017 1.90695 A37 1.93575 0.00002 0.00000 -0.00019 -0.00019 1.93556 A38 1.98279 0.00000 0.00000 0.00042 0.00042 1.98321 A39 1.85751 -0.00001 0.00000 -0.00033 -0.00033 1.85718 A40 2.01389 -0.00002 0.00000 0.00072 0.00071 2.01460 A41 1.88422 -0.00001 0.00000 -0.00034 -0.00034 1.88387 A42 1.90393 0.00002 0.00000 -0.00007 -0.00007 1.90387 A43 1.89163 0.00002 0.00000 -0.00015 -0.00015 1.89148 A44 1.89964 -0.00001 0.00000 -0.00021 -0.00021 1.89943 A45 1.86497 0.00000 0.00000 0.00000 0.00000 1.86497 A46 2.00241 -0.00002 0.00000 0.00060 0.00059 2.00300 A47 1.90109 0.00000 0.00000 -0.00046 -0.00046 1.90063 A48 1.89587 0.00002 0.00000 0.00013 0.00013 1.89600 A49 1.90578 0.00002 0.00000 -0.00008 -0.00008 1.90570 A50 1.89144 -0.00001 0.00000 -0.00027 -0.00027 1.89118 A51 1.86222 0.00000 0.00000 0.00006 0.00006 1.86227 A52 1.83734 0.00001 0.00000 -0.00037 -0.00038 1.83697 A53 1.93600 0.00000 0.00000 0.00069 0.00070 1.93669 A54 1.92057 0.00000 0.00000 -0.00046 -0.00046 1.92011 A55 1.94074 0.00001 0.00000 0.00134 0.00134 1.94209 A56 1.96985 -0.00002 0.00000 -0.00108 -0.00108 1.96876 A57 1.86079 0.00000 0.00000 -0.00010 -0.00010 1.86069 A58 2.33834 -0.00001 0.00000 0.00114 0.00115 2.33948 A59 1.86880 0.00001 0.00000 -0.00043 -0.00043 1.86836 A60 2.01451 0.00001 0.00000 0.00004 0.00004 2.01454 A61 1.80244 -0.00001 0.00000 0.00021 0.00021 1.80266 A62 1.22150 -0.00003 0.00000 0.00058 0.00058 1.22208 A63 2.16738 0.00002 0.00000 0.00020 0.00020 2.16758 A64 1.94699 0.00003 0.00000 0.00026 0.00026 1.94725 A65 2.04711 -0.00001 0.00000 -0.00072 -0.00072 2.04639 A66 2.11472 0.00000 0.00000 0.00006 0.00007 2.11478 D1 -0.02024 0.00001 0.00000 -0.00176 -0.00176 -0.02199 D2 1.65028 0.00000 0.00000 -0.00241 -0.00241 1.64787 D3 -2.95991 0.00000 0.00000 -0.00204 -0.00204 -2.96195 D4 2.11403 0.00002 0.00000 -0.00134 -0.00135 2.11269 D5 -2.49864 0.00001 0.00000 -0.00200 -0.00200 -2.50064 D6 -0.82564 0.00000 0.00000 -0.00163 -0.00163 -0.82727 D7 -2.15593 0.00002 0.00000 -0.00132 -0.00133 -2.15725 D8 -0.48541 0.00001 0.00000 -0.00198 -0.00198 -0.48739 D9 1.18759 0.00001 0.00000 -0.00161 -0.00161 1.18598 D10 0.73681 0.00000 0.00000 0.00003 0.00003 0.73684 D11 2.87152 -0.00001 0.00000 -0.00054 -0.00054 2.87098 D12 -1.37622 0.00000 0.00000 -0.00091 -0.00091 -1.37714 D13 -1.39573 -0.00001 0.00000 -0.00039 -0.00039 -1.39613 D14 0.73898 -0.00001 0.00000 -0.00096 -0.00096 0.73802 D15 2.77442 -0.00001 0.00000 -0.00134 -0.00134 2.77309 D16 2.86783 -0.00001 0.00000 -0.00014 -0.00014 2.86770 D17 -1.28064 -0.00001 0.00000 -0.00070 -0.00070 -1.28134 D18 0.75481 -0.00001 0.00000 -0.00108 -0.00108 0.75373 D19 -0.38831 -0.00002 0.00000 -0.00231 -0.00231 -0.39061 D20 2.62469 -0.00002 0.00000 -0.00198 -0.00197 2.62271 D21 -2.77231 -0.00002 0.00000 -0.00090 -0.00090 -2.77321 D22 0.24068 -0.00002 0.00000 -0.00056 -0.00056 0.24012 D23 2.53476 0.00000 0.00000 -0.00198 -0.00198 2.53278 D24 -0.73543 0.00000 0.00000 -0.00165 -0.00165 -0.73708 D25 -0.34830 0.00001 0.00000 0.00117 0.00117 -0.34713 D26 -2.24041 -0.00002 0.00000 0.00089 0.00089 -2.23952 D27 2.04030 0.00001 0.00000 0.00049 0.00049 2.04079 D28 1.65546 0.00002 0.00000 0.00070 0.00070 1.65616 D29 -0.23664 -0.00001 0.00000 0.00041 0.00041 -0.23623 D30 -2.23911 0.00001 0.00000 0.00002 0.00001 -2.23910 D31 -2.28781 0.00001 0.00000 0.00019 0.00019 -2.28762 D32 2.10327 -0.00002 0.00000 -0.00009 -0.00009 2.10318 D33 0.10080 0.00000 0.00000 -0.00049 -0.00049 0.10031 D34 0.02510 0.00000 0.00000 0.00772 0.00772 0.03282 D35 2.15185 0.00002 0.00000 0.00909 0.00909 2.16095 D36 -2.11028 0.00002 0.00000 0.00879 0.00879 -2.10150 D37 -2.96185 -0.00001 0.00000 0.00725 0.00725 -2.95459 D38 -0.83510 0.00001 0.00000 0.00863 0.00863 -0.82647 D39 1.18595 0.00001 0.00000 0.00832 0.00832 1.19427 D40 -3.12903 -0.00004 0.00000 -0.00124 -0.00123 -3.13027 D41 -0.38907 -0.00001 0.00000 0.00103 0.00103 -0.38805 D42 -0.12246 -0.00002 0.00000 -0.00068 -0.00068 -0.12314 D43 2.61751 0.00001 0.00000 0.00158 0.00158 2.61908 D44 0.69818 0.00002 0.00000 -0.00876 -0.00876 0.68942 D45 2.83223 0.00001 0.00000 -0.00963 -0.00963 2.82260 D46 -1.41637 0.00001 0.00000 -0.01017 -0.01017 -1.42654 D47 -1.42277 0.00001 0.00000 -0.01006 -0.01006 -1.43282 D48 0.71128 -0.00001 0.00000 -0.01092 -0.01092 0.70035 D49 2.74587 0.00000 0.00000 -0.01147 -0.01146 2.73440 D50 2.82883 0.00000 0.00000 -0.00965 -0.00965 2.81918 D51 -1.32031 -0.00001 0.00000 -0.01051 -0.01052 -1.33082 D52 0.71428 0.00000 0.00000 -0.01106 -0.01106 0.70322 D53 -1.09662 0.00002 0.00000 0.00554 0.00554 -1.09108 D54 3.05438 0.00001 0.00000 0.00609 0.00609 3.06047 D55 1.01758 0.00001 0.00000 0.00662 0.00662 1.02420 D56 3.05512 0.00002 0.00000 0.00641 0.00641 3.06154 D57 0.92294 0.00002 0.00000 0.00696 0.00696 0.92990 D58 -1.11386 0.00002 0.00000 0.00749 0.00750 -1.10637 D59 1.01897 0.00002 0.00000 0.00712 0.00713 1.02609 D60 -1.11322 0.00001 0.00000 0.00767 0.00767 -1.10555 D61 3.13317 0.00001 0.00000 0.00821 0.00821 3.14137 D62 -0.29698 -0.00002 0.00000 -0.00260 -0.00260 -0.29958 D63 1.82154 -0.00002 0.00000 -0.00257 -0.00257 1.81897 D64 -2.44117 -0.00001 0.00000 -0.00278 -0.00278 -2.44395 D65 1.80322 -0.00001 0.00000 -0.00267 -0.00267 1.80055 D66 -2.36145 0.00000 0.00000 -0.00264 -0.00264 -2.36409 D67 -0.34097 0.00000 0.00000 -0.00285 -0.00285 -0.34383 D68 -2.43989 -0.00002 0.00000 -0.00313 -0.00313 -2.44301 D69 -0.32137 -0.00001 0.00000 -0.00310 -0.00310 -0.32446 D70 1.69911 -0.00001 0.00000 -0.00331 -0.00331 1.69580 D71 -2.01938 0.00002 0.00000 0.00291 0.00291 -2.01647 D72 -0.73748 -0.00002 0.00000 0.00364 0.00364 -0.73384 D73 1.81223 0.00001 0.00000 0.00308 0.00308 1.81531 D74 2.16614 0.00001 0.00000 0.00279 0.00280 2.16894 D75 -2.83514 -0.00002 0.00000 0.00353 0.00353 -2.83161 D76 -0.28543 0.00000 0.00000 0.00297 0.00297 -0.28246 D77 0.07480 0.00001 0.00000 0.00307 0.00307 0.07787 D78 1.35671 -0.00002 0.00000 0.00381 0.00381 1.36051 D79 -2.37677 0.00000 0.00000 0.00325 0.00325 -2.37352 D80 0.92058 -0.00003 0.00000 -0.00282 -0.00282 0.91775 D81 3.06245 -0.00002 0.00000 -0.00286 -0.00286 3.05959 D82 -1.19872 -0.00001 0.00000 -0.00297 -0.00298 -1.20169 D83 -1.19394 -0.00002 0.00000 -0.00275 -0.00275 -1.19669 D84 0.94794 0.00000 0.00000 -0.00279 -0.00279 0.94514 D85 2.96995 0.00000 0.00000 -0.00291 -0.00291 2.96705 D86 3.06704 -0.00002 0.00000 -0.00256 -0.00257 3.06448 D87 -1.07427 -0.00001 0.00000 -0.00261 -0.00261 -1.07688 D88 0.94775 -0.00001 0.00000 -0.00272 -0.00272 0.94503 D89 -0.40706 -0.00001 0.00000 0.00651 0.00650 -0.40056 D90 1.69388 0.00001 0.00000 0.00827 0.00826 1.70215 D91 -2.53449 0.00001 0.00000 0.00828 0.00828 -2.52621 D92 -2.54641 -0.00001 0.00000 0.00675 0.00675 -2.53966 D93 -0.44546 0.00001 0.00000 0.00851 0.00851 -0.43695 D94 1.60935 0.00001 0.00000 0.00852 0.00852 1.61788 D95 1.71465 -0.00001 0.00000 0.00687 0.00687 1.72152 D96 -2.46759 0.00001 0.00000 0.00863 0.00863 -2.45896 D97 -0.41278 0.00001 0.00000 0.00864 0.00864 -0.40413 D98 2.05538 0.00001 0.00000 -0.00391 -0.00391 2.05147 D99 -0.65964 -0.00002 0.00000 -0.00626 -0.00626 -0.66590 D100 -0.04244 0.00000 0.00000 -0.00524 -0.00524 -0.04768 D101 -2.75746 -0.00004 0.00000 -0.00759 -0.00759 -2.76505 D102 -2.13265 0.00000 0.00000 -0.00531 -0.00531 -2.13797 D103 1.43551 -0.00003 0.00000 -0.00766 -0.00766 1.42785 D104 0.23538 -0.00003 0.00000 -0.00055 -0.00055 0.23484 D105 -1.45453 0.00000 0.00000 -0.00091 -0.00091 -1.45544 D106 2.30511 -0.00002 0.00000 -0.00003 -0.00003 2.30509 D107 3.06023 -0.00001 0.00000 0.00156 0.00155 3.06178 D108 1.37032 0.00002 0.00000 0.00119 0.00119 1.37151 D109 -1.15323 0.00000 0.00000 0.00207 0.00207 -1.15115 Item Value Threshold Converged? Maximum Force 0.000412 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.022531 0.001800 NO RMS Displacement 0.005102 0.001200 NO Predicted change in Energy=-2.351999D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.163742 -1.527129 0.311459 2 6 0 1.066534 -0.779516 1.002334 3 6 0 0.610025 0.445427 0.493367 4 6 0 1.414694 1.325286 -0.406035 5 6 0 2.779830 0.698165 -0.737597 6 6 0 2.652476 -0.815986 -0.962598 7 1 0 3.014318 -1.667534 1.011014 8 1 0 0.847345 1.514544 -1.340509 9 1 0 3.208820 1.181892 -1.633331 10 1 0 3.622902 -1.237195 -1.280577 11 6 0 -1.639599 -1.420375 -0.190015 12 6 0 -2.380611 -0.338497 -1.045684 13 6 0 -2.864807 0.910604 -0.265250 14 6 0 -1.761935 1.618888 0.585821 15 6 0 -0.734740 0.580148 0.834981 16 6 0 -1.239973 -0.738378 1.080898 17 1 0 -2.303860 -2.277441 0.015164 18 1 0 -1.691735 -0.005253 -1.844271 19 1 0 -3.292518 1.634721 -0.979595 20 1 0 -1.336378 2.481031 0.042429 21 1 0 -2.201600 2.018495 1.517427 22 1 0 -3.685960 0.608368 0.410903 23 1 0 -3.247084 -0.804578 -1.544606 24 1 0 -0.785941 -1.818316 -0.766026 25 1 0 1.810854 -2.548605 0.059843 26 1 0 1.942572 -1.007555 -1.790236 27 1 0 3.489279 0.891211 0.089943 28 1 0 1.555853 2.316187 0.070166 29 1 0 -1.821321 -0.958564 1.964301 30 1 0 0.808594 -1.145359 1.991725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496695 0.000000 3 C 2.517559 1.402830 0.000000 4 C 3.035151 2.556346 1.493509 0.000000 5 C 2.536142 2.854169 2.507430 1.538445 0.000000 6 C 1.538768 2.525370 2.807597 2.535136 1.536066 7 H 1.110212 2.140680 3.242405 3.677472 2.951128 8 H 3.703198 3.286284 2.135985 1.109479 2.182768 9 H 3.494737 3.922146 3.437872 2.178464 1.104700 10 H 2.178943 3.457769 3.880145 3.493897 2.179728 11 C 3.837744 3.025815 3.001506 4.112667 4.931472 12 C 4.889359 4.033818 3.453566 4.193050 5.272546 13 C 5.617957 4.463039 3.586969 4.301849 5.668348 14 C 5.038218 3.731764 2.647971 3.340801 4.819419 15 C 3.621586 2.263025 1.394002 2.591412 3.852159 16 C 3.577631 2.308212 2.273561 3.676539 4.639979 17 H 4.539849 3.818095 4.016642 5.194679 5.938416 18 H 4.672043 4.038650 3.311460 3.672704 4.659874 19 H 6.436994 5.362641 4.337497 4.752112 6.148912 20 H 5.328092 4.162520 2.852282 3.017493 4.553045 21 H 5.751697 4.333000 3.380603 4.154254 5.625216 22 H 6.228102 4.986203 4.299865 5.215173 6.567615 23 H 5.765769 5.009475 4.537967 5.250223 6.263641 24 H 3.153790 2.763669 2.942673 3.854169 4.364425 25 H 1.109619 2.138218 3.254867 3.921864 3.480854 26 H 2.176234 2.935624 3.016900 2.763479 2.172218 27 H 2.766674 3.081148 2.941357 2.176768 1.106981 28 H 3.898568 3.269823 2.138559 1.108413 2.183712 29 H 4.351537 3.049123 3.169587 4.615870 5.587092 30 H 2.192138 1.085942 2.194335 3.495811 3.838431 6 7 8 9 10 6 C 0.000000 7 H 2.179727 0.000000 8 H 2.971983 4.511214 0.000000 9 H 2.179660 3.892251 2.402700 0.000000 10 H 1.104651 2.409763 3.908884 2.479491 0.000000 11 C 4.402735 4.812744 4.015256 5.688772 5.377434 12 C 5.056369 5.924661 3.733682 5.822255 6.074949 13 C 5.823042 6.545209 3.911649 6.231708 6.909001 14 C 5.273825 5.813257 3.244992 5.461136 6.374725 15 C 4.080896 4.374757 2.847603 4.691090 5.173718 16 C 4.396938 4.355136 3.910980 5.553939 5.428899 17 H 5.259005 5.444881 5.113423 6.713729 6.155288 18 H 4.506307 5.750023 3.001747 5.046707 5.484597 19 H 6.430335 7.392131 4.157303 6.549796 7.494099 20 H 5.271751 6.089114 2.759576 5.015452 6.337981 21 H 6.143847 6.406954 4.209255 6.316631 7.235549 22 H 6.640110 7.101661 4.943628 7.214279 7.725715 23 H 5.928210 6.817701 4.710025 6.755193 6.888656 24 H 3.586922 4.197925 3.755743 5.070658 4.476646 25 H 2.180753 1.768993 4.404375 4.328713 2.607689 26 H 1.107089 3.071028 2.786173 2.534103 1.770874 27 H 2.173155 2.760640 3.068314 1.769979 2.535013 28 H 3.475586 4.345383 1.770486 2.630747 4.327092 29 H 5.348076 4.979438 4.915263 6.544220 6.344007 30 H 3.498058 2.469753 4.263844 4.931350 4.317027 11 12 13 14 15 11 C 0.000000 12 C 1.565800 0.000000 13 C 2.634437 1.550412 0.000000 14 C 3.139110 2.622199 1.562791 0.000000 15 C 2.423114 2.662650 2.420102 1.481955 0.000000 16 C 1.496677 2.446081 2.677936 2.464599 1.433264 17 H 1.103586 2.211514 3.249142 3.975011 3.361555 18 H 2.177579 1.106048 2.169838 2.923715 2.904638 19 H 3.562189 2.174749 1.103436 2.189398 3.308631 20 H 3.920070 3.197523 2.212917 1.104384 2.145569 21 H 3.880338 3.486688 2.201182 1.104935 2.164776 22 H 2.943551 2.173048 1.105813 2.180280 2.981667 23 H 2.190464 1.103146 2.173647 3.552123 3.727167 24 H 1.104029 2.193410 3.466911 3.820266 2.884177 25 H 3.638813 4.865712 5.825257 5.514479 4.107308 26 H 3.945007 4.437557 5.395907 5.125156 4.071924 27 H 5.632690 6.103888 6.364036 5.324534 4.300486 28 H 4.923465 4.877317 4.650850 3.429262 2.974154 29 H 2.210739 3.123668 3.090882 2.923525 2.196283 30 H 3.290786 4.477490 4.776484 4.028057 2.587916 16 17 18 19 20 16 C 0.000000 17 H 2.153221 0.000000 18 H 3.049291 2.999172 0.000000 19 H 3.753688 4.155960 2.449426 0.000000 20 H 3.384126 4.855906 3.141261 2.363738 0.000000 21 H 2.952224 4.552177 3.956833 2.751818 1.771488 22 H 2.871493 3.224082 3.072340 1.772479 3.027074 23 H 3.305473 2.343476 1.774212 2.504293 4.118824 24 H 2.187131 1.767805 2.295708 4.272237 4.409191 25 H 3.691480 4.123882 4.728892 6.680199 5.933179 26 H 4.294702 4.785840 3.770374 5.919876 5.126442 27 H 5.099351 6.603515 5.602476 6.905758 5.081019 28 H 4.262463 6.000153 4.427300 5.007305 2.897058 29 H 1.080207 2.402377 3.928207 4.189996 3.969834 30 H 2.278567 3.856913 4.718724 5.777258 4.642345 21 22 23 24 25 21 H 0.000000 22 H 2.327268 0.000000 23 H 4.294045 2.452151 0.000000 24 H 4.683948 3.960312 2.773280 0.000000 25 H 6.251619 6.348597 5.585573 2.821121 0.000000 26 H 6.105061 6.255925 5.199430 3.025082 2.411426 27 H 5.974495 7.187982 7.136249 5.133393 3.827577 28 H 4.037529 5.523527 5.951040 4.824659 4.871482 29 H 3.034335 2.888806 3.790638 3.043989 4.398623 30 H 4.392743 5.076965 5.391688 3.255857 2.589555 26 27 28 29 30 26 H 0.000000 27 H 3.087505 0.000000 28 H 3.828566 2.401892 0.000000 29 H 5.316562 5.927677 5.071198 0.000000 30 H 3.950712 3.866583 4.029030 2.636683 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.310520 -1.273750 -0.310746 2 6 0 -1.084728 -0.749069 -0.990630 3 6 0 -0.510212 0.464628 -0.584673 4 6 0 -1.253144 1.534300 0.146370 5 6 0 -2.705514 1.117606 0.435855 6 6 0 -2.786483 -0.363489 0.834981 7 1 0 -3.124880 -1.394099 -1.055664 8 1 0 -0.728137 1.764327 1.096317 9 1 0 -3.126716 1.751699 1.236403 10 1 0 -3.821130 -0.625700 1.119596 11 6 0 1.434965 -1.560889 0.474857 12 6 0 2.250411 -0.480894 1.262505 13 6 0 2.939003 0.600362 0.390436 14 6 0 1.992611 1.328655 -0.617654 15 6 0 0.860066 0.397140 -0.831701 16 6 0 1.208506 -0.991869 -0.890784 17 1 0 1.996810 -2.509049 0.418072 18 1 0 1.559155 0.024204 1.962778 19 1 0 3.408049 1.348130 1.052560 20 1 0 1.645744 2.293584 -0.207461 21 1 0 2.538968 1.559831 -1.549819 22 1 0 3.757185 0.124640 -0.181481 23 1 0 3.016436 -0.984114 1.876431 24 1 0 0.502117 -1.783423 1.021806 25 1 0 -2.107375 -2.292801 0.078511 26 1 0 -2.161851 -0.538494 1.732117 27 1 0 -3.329515 1.294024 -0.461311 28 1 0 -1.236051 2.471411 -0.445330 29 1 0 1.813201 -1.382802 -1.695993 30 1 0 -0.811771 -1.257741 -1.910422 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7317420 0.6671247 0.5968664 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.5939195257 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= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\product opt TS pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000141 0.000147 0.000133 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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) = 0.903678063697E-01 A.U. after 14 cycles NFock= 13 Conv=0.63D-08 -V/T= 1.0021 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 0.000029527 0.000051312 0.000001132 2 6 0.000209826 -0.000457891 0.000092570 3 6 -0.000194868 0.000525706 -0.000159133 4 6 0.000071201 -0.000007526 -0.000028871 5 6 0.000010188 0.000010599 -0.000012476 6 6 -0.000024120 -0.000017138 0.000014844 7 1 -0.000000648 -0.000006791 0.000002571 8 1 0.000003611 -0.000022334 -0.000018220 9 1 0.000033959 0.000009619 0.000020115 10 1 -0.000006483 0.000001931 -0.000015215 11 6 -0.000048288 0.000036950 0.000008062 12 6 -0.000005671 0.000001740 0.000006891 13 6 0.000012362 -0.000013396 0.000014541 14 6 -0.000027678 0.000006190 -0.000017798 15 6 0.000114265 0.000415225 0.000004726 16 6 -0.000163027 -0.000443995 0.000009232 17 1 -0.000009246 0.000010414 0.000008830 18 1 -0.000005048 0.000007428 -0.000001063 19 1 0.000005699 0.000003596 0.000002384 20 1 0.000003569 -0.000016425 -0.000016104 21 1 -0.000004398 0.000014946 -0.000002260 22 1 -0.000001231 -0.000004581 -0.000007736 23 1 0.000000939 -0.000003455 -0.000000748 24 1 0.000057149 -0.000017033 -0.000020374 25 1 -0.000030114 -0.000033366 -0.000011517 26 1 -0.000015664 -0.000002670 0.000020896 27 1 -0.000023600 -0.000013940 0.000025866 28 1 -0.000020043 0.000005631 -0.000015729 29 1 -0.000026043 -0.000019097 0.000046165 30 1 0.000053874 -0.000021649 0.000048417 ------------------------------------------------------------------- Cartesian Forces: Max 0.000525706 RMS 0.000107990 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000478253 RMS 0.000049711 Search for a saddle point. Step number 33 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 19 20 21 22 23 24 25 26 31 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03418 -0.00030 0.00116 0.00177 0.00267 Eigenvalues --- 0.00712 0.00901 0.00988 0.01311 0.01430 Eigenvalues --- 0.01769 0.02121 0.02431 0.02526 0.02968 Eigenvalues --- 0.02999 0.03052 0.03062 0.03100 0.03112 Eigenvalues --- 0.03202 0.03401 0.03418 0.03682 0.03798 Eigenvalues --- 0.03981 0.04382 0.04433 0.04816 0.05203 Eigenvalues --- 0.05541 0.05644 0.06154 0.06468 0.06522 Eigenvalues --- 0.06577 0.06652 0.06720 0.07040 0.07079 Eigenvalues --- 0.07190 0.07310 0.07625 0.08450 0.09191 Eigenvalues --- 0.09246 0.09570 0.09587 0.11270 0.13779 Eigenvalues --- 0.13960 0.16085 0.16151 0.22666 0.23824 Eigenvalues --- 0.24277 0.24480 0.25006 0.25116 0.25355 Eigenvalues --- 0.25406 0.25416 0.25431 0.25435 0.25459 Eigenvalues --- 0.25466 0.26006 0.26150 0.26637 0.27381 Eigenvalues --- 0.27413 0.27608 0.31086 0.31372 0.33298 Eigenvalues --- 0.34007 0.34234 0.34585 0.34779 0.38395 Eigenvalues --- 0.39125 0.45513 0.45688 0.57770 Eigenvectors required to have negative eigenvalues: R6 D24 D23 D37 A8 1 0.61234 0.26392 0.19524 -0.19007 0.17263 D20 D39 D38 D33 A62 1 0.17074 -0.16263 -0.15253 0.14492 -0.13685 RFO step: Lambda0=3.871648948D-07 Lambda=-3.02419715D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07213650 RMS(Int)= 0.00311234 Iteration 2 RMS(Cart)= 0.00406843 RMS(Int)= 0.00057120 Iteration 3 RMS(Cart)= 0.00000846 RMS(Int)= 0.00057115 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00057115 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82834 -0.00005 0.00000 0.00339 0.00325 2.83160 R2 2.90785 -0.00003 0.00000 0.00450 0.00461 2.91246 R3 2.09800 0.00000 0.00000 -0.00156 -0.00156 2.09643 R4 2.09688 0.00004 0.00000 -0.00070 -0.00070 2.09617 R5 2.65096 0.00048 0.00000 -0.00976 -0.01048 2.64049 R6 4.36189 0.00010 0.00000 -0.04349 -0.04363 4.31826 R7 2.05213 0.00004 0.00000 0.00143 0.00143 2.05356 R8 2.82232 0.00003 0.00000 -0.00216 -0.00241 2.81991 R9 2.63428 0.00001 0.00000 -0.00064 -0.00045 2.63383 R10 2.90724 0.00002 0.00000 -0.00140 -0.00150 2.90574 R11 2.09661 0.00001 0.00000 0.00054 0.00054 2.09716 R12 2.09460 0.00000 0.00000 -0.00234 -0.00234 2.09226 R13 2.90274 0.00003 0.00000 0.00064 0.00116 2.90390 R14 2.08758 0.00000 0.00000 -0.00168 -0.00168 2.08590 R15 2.09189 0.00000 0.00000 0.00083 0.00083 2.09272 R16 2.08749 0.00000 0.00000 -0.00004 -0.00004 2.08744 R17 2.09209 -0.00001 0.00000 -0.00019 -0.00019 2.09190 R18 2.95893 0.00002 0.00000 0.00081 0.00081 2.95974 R19 2.82831 -0.00003 0.00000 0.00111 0.00112 2.82943 R20 2.08548 0.00000 0.00000 0.00030 0.00030 2.08577 R21 2.08631 0.00006 0.00000 -0.00263 -0.00263 2.08368 R22 2.92985 0.00001 0.00000 0.00150 0.00147 2.93133 R23 2.09013 0.00000 0.00000 -0.00047 -0.00047 2.08965 R24 2.08464 0.00000 0.00000 0.00050 0.00050 2.08514 R25 2.95325 0.00002 0.00000 0.00062 0.00063 2.95388 R26 2.08519 0.00000 0.00000 0.00011 0.00011 2.08530 R27 2.08968 0.00000 0.00000 0.00016 0.00016 2.08984 R28 2.80049 0.00000 0.00000 -0.00218 -0.00215 2.79834 R29 2.08698 0.00000 0.00000 -0.00020 -0.00020 2.08678 R30 2.08802 0.00001 0.00000 0.00028 0.00028 2.08831 R31 2.70848 0.00041 0.00000 -0.01018 -0.00963 2.69884 R32 2.04130 0.00006 0.00000 -0.00085 -0.00085 2.04044 A1 1.96512 0.00002 0.00000 0.00802 0.00479 1.96991 A2 1.91130 -0.00001 0.00000 0.00282 0.00383 1.91513 A3 1.90854 -0.00002 0.00000 -0.00540 -0.00446 1.90409 A4 1.91434 -0.00001 0.00000 0.00010 0.00086 1.91519 A5 1.91633 0.00000 0.00000 -0.00485 -0.00369 1.91264 A6 1.84431 0.00001 0.00000 -0.00131 -0.00180 1.84251 A7 2.10279 -0.00002 0.00000 0.00423 0.00343 2.10622 A8 2.42975 -0.00003 0.00000 -0.00097 -0.00038 2.42937 A9 2.01131 -0.00002 0.00000 -0.00391 -0.00360 2.00771 A10 1.23619 0.00003 0.00000 0.00673 0.00688 1.24308 A11 2.15009 0.00004 0.00000 -0.00418 -0.00397 2.14612 A12 1.30533 0.00003 0.00000 0.00625 0.00618 1.31152 A13 2.16226 -0.00009 0.00000 0.00287 0.00030 2.16257 A14 1.88536 -0.00005 0.00000 -0.00680 -0.00659 1.87877 A15 2.22735 0.00014 0.00000 0.00451 0.00684 2.23418 A16 1.94736 0.00002 0.00000 -0.01992 -0.02333 1.92403 A17 1.90943 0.00000 0.00000 -0.00361 -0.00275 1.90669 A18 1.91405 -0.00001 0.00000 0.01358 0.01479 1.92885 A19 1.91960 -0.00002 0.00000 0.00219 0.00274 1.92234 A20 1.92197 0.00001 0.00000 0.00712 0.00838 1.93036 A21 1.84885 0.00000 0.00000 0.00186 0.00138 1.85023 A22 1.93887 0.00003 0.00000 -0.01242 -0.01441 1.92446 A23 1.91861 -0.00002 0.00000 0.00657 0.00758 1.92619 A24 1.91398 0.00000 0.00000 -0.00116 -0.00103 1.91296 A25 1.92310 0.00000 0.00000 0.00742 0.00813 1.93123 A26 1.91191 -0.00001 0.00000 -0.00194 -0.00151 1.91040 A27 1.85555 0.00000 0.00000 0.00217 0.00185 1.85740 A28 1.93972 0.00003 0.00000 0.00386 0.00175 1.94147 A29 1.91892 -0.00003 0.00000 -0.00113 -0.00011 1.91881 A30 1.91276 0.00000 0.00000 -0.00099 -0.00074 1.91202 A31 1.92324 0.00000 0.00000 -0.00051 0.00008 1.92332 A32 1.91053 -0.00001 0.00000 0.00009 0.00077 1.91130 A33 1.85682 0.00001 0.00000 -0.00157 -0.00191 1.85492 A34 1.84997 0.00001 0.00000 -0.00046 -0.00039 1.84958 A35 1.93194 0.00000 0.00000 -0.00107 -0.00104 1.93090 A36 1.90695 0.00000 0.00000 0.00127 0.00120 1.90815 A37 1.93556 -0.00002 0.00000 0.00097 0.00089 1.93645 A38 1.98321 0.00000 0.00000 0.00188 0.00192 1.98513 A39 1.85718 0.00001 0.00000 -0.00258 -0.00257 1.85461 A40 2.01460 0.00003 0.00000 0.00270 0.00277 2.01737 A41 1.88387 0.00001 0.00000 0.00025 0.00024 1.88412 A42 1.90387 -0.00003 0.00000 -0.00183 -0.00187 1.90200 A43 1.89148 -0.00003 0.00000 0.00176 0.00169 1.89317 A44 1.89943 0.00001 0.00000 -0.00286 -0.00283 1.89660 A45 1.86497 0.00000 0.00000 -0.00015 -0.00013 1.86484 A46 2.00300 0.00003 0.00000 0.00375 0.00365 2.00665 A47 1.90063 0.00000 0.00000 -0.00088 -0.00087 1.89976 A48 1.89600 -0.00002 0.00000 -0.00108 -0.00103 1.89497 A49 1.90570 -0.00003 0.00000 -0.00068 -0.00066 1.90504 A50 1.89118 0.00001 0.00000 -0.00129 -0.00125 1.88993 A51 1.86227 0.00001 0.00000 -0.00007 -0.00008 1.86219 A52 1.83697 -0.00001 0.00000 -0.00166 -0.00166 1.83531 A53 1.93669 0.00000 0.00000 0.00219 0.00216 1.93886 A54 1.92011 0.00000 0.00000 -0.00023 -0.00021 1.91991 A55 1.94209 -0.00001 0.00000 0.00255 0.00258 1.94466 A56 1.96876 0.00002 0.00000 -0.00150 -0.00152 1.96724 A57 1.86069 0.00000 0.00000 -0.00125 -0.00125 1.85944 A58 2.33948 0.00003 0.00000 0.00443 0.00474 2.34422 A59 1.86836 -0.00003 0.00000 -0.00771 -0.00808 1.86028 A60 2.01454 -0.00001 0.00000 0.00316 0.00322 2.01776 A61 1.80266 0.00001 0.00000 -0.00442 -0.00443 1.79822 A62 1.22208 0.00005 0.00000 0.00726 0.00724 1.22932 A63 2.16758 -0.00002 0.00000 -0.00528 -0.00527 2.16231 A64 1.94725 -0.00004 0.00000 0.00052 0.00030 1.94754 A65 2.04639 0.00002 0.00000 -0.00058 -0.00068 2.04571 A66 2.11478 0.00000 0.00000 0.00377 0.00405 2.11883 D1 -0.02199 0.00001 0.00000 0.11464 0.11489 0.09290 D2 1.64787 0.00001 0.00000 0.13048 0.13048 1.77835 D3 -2.96195 0.00002 0.00000 0.13542 0.13604 -2.82591 D4 2.11269 0.00000 0.00000 0.12227 0.12207 2.23476 D5 -2.50064 0.00001 0.00000 0.13811 0.13766 -2.36298 D6 -0.82727 0.00001 0.00000 0.14305 0.14322 -0.68405 D7 -2.15725 0.00000 0.00000 0.11926 0.11955 -2.03770 D8 -0.48739 0.00000 0.00000 0.13510 0.13514 -0.35225 D9 1.18598 0.00001 0.00000 0.14004 0.14070 1.32668 D10 0.73684 0.00000 0.00000 -0.10296 -0.10310 0.63373 D11 2.87098 0.00000 0.00000 -0.10178 -0.10190 2.76908 D12 -1.37714 -0.00001 0.00000 -0.10492 -0.10470 -1.48184 D13 -1.39613 0.00000 0.00000 -0.11214 -0.11196 -1.50809 D14 0.73802 0.00000 0.00000 -0.11096 -0.11076 0.62726 D15 2.77309 -0.00001 0.00000 -0.11410 -0.11356 2.65952 D16 2.86770 0.00000 0.00000 -0.10786 -0.10818 2.75951 D17 -1.28134 0.00000 0.00000 -0.10668 -0.10698 -1.38832 D18 0.75373 -0.00001 0.00000 -0.10982 -0.10978 0.64394 D19 -0.39061 0.00000 0.00000 -0.00114 -0.00035 -0.39096 D20 2.62271 -0.00001 0.00000 0.00359 0.00446 2.62717 D21 -2.77321 0.00003 0.00000 -0.00379 -0.00376 -2.77696 D22 0.24012 0.00002 0.00000 0.00094 0.00106 0.24117 D23 2.53278 -0.00001 0.00000 -0.02349 -0.02307 2.50971 D24 -0.73708 -0.00002 0.00000 -0.01875 -0.01826 -0.75534 D25 -0.34713 -0.00002 0.00000 -0.01271 -0.01210 -0.35923 D26 -2.23952 0.00002 0.00000 -0.01554 -0.01466 -2.25418 D27 2.04079 -0.00001 0.00000 -0.02479 -0.02417 2.01662 D28 1.65616 -0.00002 0.00000 0.00116 0.00082 1.65698 D29 -0.23623 0.00002 0.00000 -0.00167 -0.00174 -0.23797 D30 -2.23910 -0.00001 0.00000 -0.01091 -0.01125 -2.25035 D31 -2.28762 -0.00001 0.00000 -0.01365 -0.01354 -2.30116 D32 2.10318 0.00003 0.00000 -0.01648 -0.01611 2.08708 D33 0.10031 0.00000 0.00000 -0.02572 -0.02561 0.07470 D34 0.03282 -0.00002 0.00000 -0.12308 -0.12274 -0.08992 D35 2.16095 -0.00003 0.00000 -0.13596 -0.13621 2.02473 D36 -2.10150 -0.00003 0.00000 -0.12812 -0.12772 -2.22921 D37 -2.95459 0.00001 0.00000 -0.12789 -0.12742 -3.08202 D38 -0.82647 0.00000 0.00000 -0.14078 -0.14090 -0.96736 D39 1.19427 0.00000 0.00000 -0.13294 -0.13240 1.06187 D40 -3.13027 0.00006 0.00000 0.00141 0.00144 -3.12883 D41 -0.38805 0.00002 0.00000 0.00098 0.00092 -0.38712 D42 -0.12314 0.00002 0.00000 0.00616 0.00582 -0.11732 D43 2.61908 -0.00001 0.00000 0.00574 0.00530 2.62439 D44 0.68942 0.00001 0.00000 0.12681 0.12635 0.81577 D45 2.82260 0.00001 0.00000 0.13236 0.13207 2.95467 D46 -1.42654 0.00000 0.00000 0.13812 0.13814 -1.28839 D47 -1.43282 0.00001 0.00000 0.14323 0.14331 -1.28952 D48 0.70035 0.00001 0.00000 0.14877 0.14903 0.84938 D49 2.73440 0.00000 0.00000 0.15454 0.15510 2.88950 D50 2.81918 0.00001 0.00000 0.13550 0.13499 2.95418 D51 -1.33082 0.00001 0.00000 0.14104 0.14072 -1.19011 D52 0.70322 0.00001 0.00000 0.14680 0.14679 0.85001 D53 -1.09108 -0.00005 0.00000 -0.02072 -0.01979 -1.11087 D54 3.06047 -0.00003 0.00000 -0.02155 -0.02089 3.03957 D55 1.02420 -0.00003 0.00000 -0.01940 -0.01908 1.00512 D56 3.06154 -0.00004 0.00000 -0.02574 -0.02516 3.03638 D57 0.92990 -0.00002 0.00000 -0.02657 -0.02626 0.90364 D58 -1.10637 -0.00002 0.00000 -0.02442 -0.02445 -1.13081 D59 1.02609 -0.00003 0.00000 -0.03154 -0.03127 0.99482 D60 -1.10555 -0.00002 0.00000 -0.03237 -0.03237 -1.13792 D61 3.14137 -0.00001 0.00000 -0.03022 -0.03056 3.11082 D62 -0.29958 0.00003 0.00000 0.00838 0.00849 -0.29109 D63 1.81897 0.00002 0.00000 0.01267 0.01272 1.83169 D64 -2.44395 0.00002 0.00000 0.01167 0.01171 -2.43224 D65 1.80055 0.00001 0.00000 0.00868 0.00875 1.80930 D66 -2.36409 0.00000 0.00000 0.01297 0.01299 -2.35110 D67 -0.34383 0.00000 0.00000 0.01197 0.01198 -0.33185 D68 -2.44301 0.00002 0.00000 0.00568 0.00574 -2.43727 D69 -0.32446 0.00001 0.00000 0.00996 0.00997 -0.31449 D70 1.69580 0.00001 0.00000 0.00896 0.00896 1.70476 D71 -2.01647 -0.00002 0.00000 -0.00838 -0.00830 -2.02478 D72 -0.73384 0.00003 0.00000 -0.00196 -0.00195 -0.73579 D73 1.81531 0.00000 0.00000 0.00496 0.00502 1.82033 D74 2.16894 -0.00001 0.00000 -0.00735 -0.00730 2.16163 D75 -2.83161 0.00003 0.00000 -0.00093 -0.00095 -2.83256 D76 -0.28246 0.00000 0.00000 0.00599 0.00602 -0.27644 D77 0.07787 -0.00001 0.00000 -0.00602 -0.00596 0.07192 D78 1.36051 0.00003 0.00000 0.00040 0.00039 1.36091 D79 -2.37352 0.00000 0.00000 0.00732 0.00737 -2.36616 D80 0.91775 0.00003 0.00000 -0.01575 -0.01572 0.90203 D81 3.05959 0.00002 0.00000 -0.01467 -0.01469 3.04489 D82 -1.20169 0.00001 0.00000 -0.01582 -0.01582 -1.21751 D83 -1.19669 0.00002 0.00000 -0.01924 -0.01921 -1.21590 D84 0.94514 0.00000 0.00000 -0.01816 -0.01817 0.92697 D85 2.96705 -0.00001 0.00000 -0.01931 -0.01930 2.94775 D86 3.06448 0.00003 0.00000 -0.01849 -0.01844 3.04603 D87 -1.07688 0.00001 0.00000 -0.01741 -0.01741 -1.09428 D88 0.94503 0.00000 0.00000 -0.01855 -0.01853 0.92650 D89 -0.40056 0.00002 0.00000 0.01220 0.01215 -0.38841 D90 1.70215 0.00000 0.00000 0.01545 0.01541 1.71756 D91 -2.52621 0.00000 0.00000 0.01511 0.01507 -2.51114 D92 -2.53966 0.00002 0.00000 0.01122 0.01122 -2.52844 D93 -0.43695 0.00000 0.00000 0.01447 0.01448 -0.42247 D94 1.61788 0.00000 0.00000 0.01413 0.01414 1.63202 D95 1.72152 0.00002 0.00000 0.01237 0.01235 1.73387 D96 -2.45896 0.00000 0.00000 0.01562 0.01561 -2.44335 D97 -0.40413 0.00000 0.00000 0.01528 0.01527 -0.38886 D98 2.05147 -0.00002 0.00000 -0.01093 -0.01105 2.04042 D99 -0.66590 0.00002 0.00000 -0.00873 -0.00869 -0.67459 D100 -0.04768 0.00000 0.00000 -0.01394 -0.01404 -0.06172 D101 -2.76505 0.00003 0.00000 -0.01174 -0.01168 -2.77673 D102 -2.13797 -0.00001 0.00000 -0.01311 -0.01320 -2.15117 D103 1.42785 0.00003 0.00000 -0.01090 -0.01085 1.41700 D104 0.23484 0.00002 0.00000 0.00083 0.00080 0.23564 D105 -1.45544 -0.00001 0.00000 0.00338 0.00329 -1.45215 D106 2.30509 0.00002 0.00000 -0.00211 -0.00211 2.30298 D107 3.06178 0.00001 0.00000 0.00140 0.00140 3.06319 D108 1.37151 -0.00002 0.00000 0.00395 0.00389 1.37540 D109 -1.15115 0.00000 0.00000 -0.00153 -0.00151 -1.15266 Item Value Threshold Converged? Maximum Force 0.000478 0.000450 NO RMS Force 0.000050 0.000300 YES Maximum Displacement 0.304960 0.001800 NO RMS Displacement 0.072374 0.001200 NO Predicted change in Energy=-1.079461D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.134133 -1.548137 0.255197 2 6 0 1.057111 -0.776802 0.955424 3 6 0 0.605824 0.442560 0.443660 4 6 0 1.401781 1.303701 -0.479188 5 6 0 2.811058 0.718828 -0.669558 6 6 0 2.727885 -0.790089 -0.948191 7 1 0 2.940823 -1.801297 0.973455 8 1 0 0.880876 1.371409 -1.456765 9 1 0 3.334680 1.238085 -1.490891 10 1 0 3.729494 -1.189423 -1.188017 11 6 0 -1.651707 -1.418683 -0.165635 12 6 0 -2.417522 -0.347465 -1.013623 13 6 0 -2.878447 0.915288 -0.239543 14 6 0 -1.759276 1.627806 0.586976 15 6 0 -0.728568 0.590011 0.818143 16 6 0 -1.223471 -0.722074 1.088625 17 1 0 -2.308579 -2.275592 0.063440 18 1 0 -1.754919 -0.029482 -1.839838 19 1 0 -3.312560 1.633804 -0.955767 20 1 0 -1.346218 2.490617 0.035284 21 1 0 -2.180335 2.027910 1.527101 22 1 0 -3.690923 0.626864 0.453061 23 1 0 -3.300801 -0.820302 -1.475962 24 1 0 -0.813496 -1.821830 -0.757819 25 1 0 1.721957 -2.520368 -0.084368 26 1 0 2.100919 -0.966745 -1.843249 27 1 0 3.412046 0.892655 0.244215 28 1 0 1.458838 2.339104 -0.091212 29 1 0 -1.779419 -0.939220 1.988427 30 1 0 0.828588 -1.116446 1.962067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498416 0.000000 3 C 2.516768 1.397285 0.000000 4 C 3.034574 2.550569 1.492233 0.000000 5 C 2.540183 2.820248 2.485685 1.537653 0.000000 6 C 1.541208 2.532866 2.821314 2.522395 1.536680 7 H 1.109384 2.144361 3.281432 3.757637 3.011206 8 H 3.609047 3.234892 2.133079 1.109767 2.184299 9 H 3.500453 3.902761 3.438313 2.182646 1.103810 10 H 2.180990 3.450539 3.883689 3.483726 2.180308 11 C 3.811357 3.001080 2.988631 4.102863 4.973848 12 C 4.875355 4.016784 3.447961 4.195122 5.347281 13 C 5.607066 4.447442 3.581953 4.304492 5.709114 14 C 5.035407 3.721549 2.649348 3.351721 4.826289 15 C 3.617132 2.252926 1.393765 2.594380 3.841718 16 C 3.556753 2.285125 2.262449 3.667936 4.630857 17 H 4.505958 3.790763 4.003332 5.183875 5.976163 18 H 4.671212 4.034786 3.318177 3.686937 4.772596 19 H 6.423212 5.343940 4.327955 4.749853 6.198209 20 H 5.335986 4.159168 2.858632 3.037260 4.573727 21 H 5.746346 4.321375 3.383765 4.169081 5.608298 22 H 6.221018 4.976593 4.300709 5.221382 6.598825 23 H 5.750232 4.990484 4.532272 5.255400 6.354056 24 H 3.128838 2.743439 2.930099 3.841098 4.427203 25 H 1.109247 2.136167 3.209908 3.857707 3.467128 26 H 2.177751 2.993023 3.074313 2.739413 2.173248 27 H 2.755113 2.972982 2.849078 2.175646 1.107422 28 H 3.960640 3.311450 2.147231 1.107177 2.188213 29 H 4.323280 3.023140 3.159906 4.608671 5.557561 30 H 2.191850 1.086697 2.187620 3.485023 3.771454 6 7 8 9 10 6 C 0.000000 7 H 2.181882 0.000000 8 H 2.888281 4.496156 0.000000 9 H 2.185456 3.932680 2.457660 0.000000 10 H 1.104628 2.380831 3.839884 2.477984 0.000000 11 C 4.493145 4.747131 3.983165 5.803342 5.482257 12 C 5.164825 5.896946 3.745709 5.985782 6.206860 13 C 5.902665 6.535679 3.977711 6.346103 6.999592 14 C 5.323304 5.830869 3.348584 5.515233 6.419810 15 C 4.119670 4.382568 2.894149 4.718222 5.202439 16 C 4.445949 4.303409 3.910238 5.592215 5.471140 17 H 5.347531 5.348767 5.077821 6.827023 6.261328 18 H 4.633476 5.753603 3.009428 5.256664 5.643502 19 H 6.508632 7.390982 4.231401 6.680475 7.590459 20 H 5.322460 6.138356 2.904959 5.080241 6.387645 21 H 6.177283 6.418381 4.324982 6.336205 7.255975 22 H 6.721039 7.081443 5.010302 7.315165 7.813745 23 H 6.051819 6.776420 4.721270 6.947430 7.045864 24 H 3.693523 4.134325 3.681874 5.206519 4.606926 25 H 2.179896 1.766830 4.211511 4.324946 2.649464 26 H 1.106988 3.055444 2.665491 2.551000 1.769511 27 H 2.172910 2.830410 3.086967 1.770848 2.546980 28 H 3.483783 4.524679 1.770653 2.586528 4.336976 29 H 5.381612 4.904490 4.928034 6.557462 6.364001 30 H 3.490478 2.430619 4.228542 4.873113 4.282943 11 12 13 14 15 11 C 0.000000 12 C 1.566226 0.000000 13 C 2.637759 1.551192 0.000000 14 C 3.139918 2.626195 1.563125 0.000000 15 C 2.419682 2.662104 2.417952 1.480816 0.000000 16 C 1.497271 2.446536 2.680286 2.461844 1.428166 17 H 1.103744 2.211246 3.255498 3.976473 3.358229 18 H 2.177955 1.105797 2.171601 2.938716 2.915825 19 H 3.563765 2.174826 1.103493 2.189242 3.303525 20 H 3.926363 3.209768 2.214706 1.104276 2.146314 21 H 3.876056 3.486251 2.201437 1.105084 2.162823 22 H 2.953887 2.173023 1.105896 2.179697 2.984995 23 H 2.189641 1.103410 2.172415 3.553202 3.724015 24 H 1.102636 2.193647 3.467628 3.821381 2.882334 25 H 3.549919 4.766583 5.743826 5.456834 4.061288 26 H 4.135316 4.635526 5.559498 5.247742 4.184794 27 H 5.581385 6.091299 6.309108 5.234549 4.191142 28 H 4.878729 4.805691 4.567417 3.364839 2.944655 29 H 2.210470 3.125645 3.100148 2.924738 2.193718 30 H 3.281818 4.470268 4.766250 4.014826 2.577846 16 17 18 19 20 16 C 0.000000 17 H 2.154503 0.000000 18 H 3.055818 2.995666 0.000000 19 H 3.754197 4.162949 2.444248 0.000000 20 H 3.383191 4.862478 3.167653 2.362798 0.000000 21 H 2.944531 4.547404 3.968643 2.757152 1.770697 22 H 2.883036 3.238354 3.071854 1.772536 3.024195 23 H 3.301826 2.339259 1.774134 2.508661 4.131156 24 H 2.187898 1.765118 2.295551 4.269181 4.417013 25 H 3.644904 4.040667 4.623296 6.585048 5.876904 26 H 4.439293 4.979179 3.968119 6.070934 5.231157 27 H 4.980803 6.541867 5.647225 6.870923 5.023765 28 H 4.237642 5.959260 4.358456 4.900116 2.811991 29 H 1.079756 2.402390 3.934951 4.199911 3.970669 30 H 2.264812 3.845806 4.723397 5.764263 4.631757 21 22 23 24 25 21 H 0.000000 22 H 2.323438 0.000000 23 H 4.287907 2.442871 0.000000 24 H 4.680770 3.967609 2.775873 0.000000 25 H 6.205768 6.284360 5.482231 2.714777 0.000000 26 H 6.217424 6.431024 5.416173 3.225391 2.377187 27 H 5.848874 7.111008 7.138316 5.121300 3.822708 28 H 3.994917 5.454176 5.878226 4.787613 4.866596 29 H 3.029425 2.909264 3.785596 3.042018 4.365334 30 H 4.373761 5.073678 5.381412 3.254502 2.637613 26 27 28 29 30 26 H 0.000000 27 H 3.087707 0.000000 28 H 3.796122 2.453518 0.000000 29 H 5.453396 5.774890 5.055553 0.000000 30 H 4.015180 3.696181 4.068660 2.614154 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.280713 -1.301094 -0.271101 2 6 0 -1.069654 -0.744602 -0.955867 3 6 0 -0.507772 0.464960 -0.539151 4 6 0 -1.253792 1.512220 0.218122 5 6 0 -2.734631 1.119740 0.350227 6 6 0 -2.859164 -0.346809 0.791940 7 1 0 -3.059928 -1.539890 -1.023786 8 1 0 -0.798725 1.630730 1.223335 9 1 0 -3.246365 1.786585 1.065659 10 1 0 -3.916973 -0.597658 0.987688 11 6 0 1.452782 -1.562592 0.449371 12 6 0 2.283893 -0.497058 1.241177 13 6 0 2.951337 0.607037 0.379963 14 6 0 1.990282 1.344775 -0.607699 15 6 0 0.857656 0.413421 -0.813982 16 6 0 1.203769 -0.969333 -0.902612 17 1 0 2.012761 -2.510203 0.367481 18 1 0 1.609284 -0.012194 1.970968 19 1 0 3.419667 1.347807 1.050502 20 1 0 1.649612 2.306966 -0.186322 21 1 0 2.522943 1.583307 -1.546094 22 1 0 3.768534 0.149314 -0.207986 23 1 0 3.066877 -1.012734 1.823008 24 1 0 0.531387 -1.795753 1.008365 25 1 0 -2.017317 -2.269139 0.202120 26 1 0 -2.323624 -0.491108 1.749958 27 1 0 -3.243491 1.256105 -0.623863 28 1 0 -1.154453 2.496026 -0.279971 29 1 0 1.790512 -1.350804 -1.724856 30 1 0 -0.814652 -1.221339 -1.898526 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7582806 0.6632626 0.5902007 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.5514933681 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= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\product opt TS pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.002384 0.001392 -0.001667 Ang= -0.37 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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) = 0.907268590141E-01 A.U. after 16 cycles NFock= 15 Conv=0.43D-08 -V/T= 1.0021 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 -0.000075354 0.000306113 -0.000458409 2 6 0.003177083 -0.006930561 0.003398425 3 6 -0.003944454 0.007954996 -0.001570650 4 6 0.000728723 -0.000324390 -0.000419969 5 6 0.000290554 -0.000082151 -0.000474252 6 6 0.000084261 -0.000238957 0.000396940 7 1 0.000024571 0.000307088 -0.000007661 8 1 0.000147253 0.000455663 -0.000127307 9 1 -0.000185468 -0.000261953 -0.000234206 10 1 -0.000076648 -0.000052059 0.000156470 11 6 -0.001554748 0.000380150 0.000012528 12 6 -0.000200723 -0.000034111 0.000162527 13 6 0.000062875 -0.000105983 -0.000009057 14 6 -0.000353630 0.000338536 -0.000373844 15 6 0.001977229 0.005433620 -0.001286287 16 6 -0.000986027 -0.006279694 0.000490887 17 1 -0.000046266 0.000093881 0.000125732 18 1 0.000038432 0.000137113 0.000111352 19 1 0.000019514 -0.000051382 -0.000008057 20 1 -0.000023697 -0.000159216 -0.000167833 21 1 -0.000069807 0.000038862 -0.000014346 22 1 0.000039073 -0.000019786 -0.000036590 23 1 0.000067337 0.000035433 -0.000112209 24 1 0.000553737 -0.000075826 -0.000371806 25 1 -0.000165073 -0.000416288 -0.000024652 26 1 0.000084737 0.000092175 0.000044273 27 1 0.000237266 0.000334492 -0.000210453 28 1 -0.000021210 -0.000272772 0.000420407 29 1 -0.000280487 -0.000110446 0.000380215 30 1 0.000450949 -0.000492544 0.000207833 ------------------------------------------------------------------- Cartesian Forces: Max 0.007954996 RMS 0.001612239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007184932 RMS 0.000729595 Search for a saddle point. Step number 34 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 19 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03450 0.00041 0.00101 0.00175 0.00291 Eigenvalues --- 0.00714 0.00906 0.00990 0.01311 0.01431 Eigenvalues --- 0.01769 0.02127 0.02430 0.02526 0.02970 Eigenvalues --- 0.02999 0.03052 0.03062 0.03101 0.03112 Eigenvalues --- 0.03209 0.03401 0.03417 0.03685 0.03798 Eigenvalues --- 0.03980 0.04380 0.04431 0.04811 0.05205 Eigenvalues --- 0.05540 0.05645 0.06156 0.06467 0.06522 Eigenvalues --- 0.06575 0.06650 0.06720 0.07040 0.07079 Eigenvalues --- 0.07189 0.07311 0.07618 0.08446 0.09187 Eigenvalues --- 0.09245 0.09570 0.09586 0.11278 0.13759 Eigenvalues --- 0.13827 0.16071 0.16164 0.22661 0.23816 Eigenvalues --- 0.24280 0.24484 0.25017 0.25113 0.25352 Eigenvalues --- 0.25405 0.25414 0.25431 0.25433 0.25458 Eigenvalues --- 0.25466 0.26008 0.26149 0.26642 0.27392 Eigenvalues --- 0.27412 0.27600 0.31076 0.31365 0.33457 Eigenvalues --- 0.34003 0.34258 0.34584 0.34765 0.38387 Eigenvalues --- 0.39126 0.45541 0.45700 0.57775 Eigenvectors required to have negative eigenvalues: R6 D24 D23 D37 A8 1 0.61451 0.26444 0.19676 -0.17744 0.17239 D20 D39 D33 D38 A62 1 0.16880 -0.14950 0.14551 -0.13928 -0.13711 RFO step: Lambda0=8.669081529D-05 Lambda=-6.80067649D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03421581 RMS(Int)= 0.00073733 Iteration 2 RMS(Cart)= 0.00096308 RMS(Int)= 0.00013537 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00013537 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83160 -0.00025 0.00000 -0.00301 -0.00296 2.82863 R2 2.91246 0.00008 0.00000 -0.00399 -0.00391 2.90855 R3 2.09643 -0.00006 0.00000 0.00078 0.00078 2.09721 R4 2.09617 0.00043 0.00000 0.00234 0.00234 2.09851 R5 2.64049 0.00718 0.00000 0.01397 0.01382 2.65430 R6 4.31826 0.00124 0.00000 0.05287 0.05288 4.37114 R7 2.05356 0.00025 0.00000 -0.00153 -0.00153 2.05203 R8 2.81991 0.00067 0.00000 0.00334 0.00322 2.82314 R9 2.63383 -0.00061 0.00000 0.00030 0.00031 2.63415 R10 2.90574 0.00071 0.00000 0.00057 0.00049 2.90624 R11 2.09716 0.00007 0.00000 0.00007 0.00007 2.09722 R12 2.09226 -0.00011 0.00000 0.00131 0.00131 2.09357 R13 2.90390 0.00037 0.00000 -0.00221 -0.00212 2.90179 R14 2.08590 -0.00004 0.00000 0.00107 0.00107 2.08697 R15 2.09272 0.00001 0.00000 -0.00039 -0.00039 2.09233 R16 2.08744 -0.00008 0.00000 0.00019 0.00019 2.08764 R17 2.09190 -0.00010 0.00000 -0.00001 -0.00001 2.09190 R18 2.95974 0.00030 0.00000 -0.00061 -0.00062 2.95912 R19 2.82943 0.00015 0.00000 -0.00205 -0.00206 2.82737 R20 2.08577 -0.00002 0.00000 -0.00071 -0.00071 2.08506 R21 2.08368 0.00065 0.00000 0.00385 0.00385 2.08753 R22 2.93133 0.00001 0.00000 -0.00176 -0.00175 2.92958 R23 2.08965 -0.00002 0.00000 0.00020 0.00020 2.08986 R24 2.08514 -0.00002 0.00000 -0.00023 -0.00023 2.08492 R25 2.95388 0.00026 0.00000 -0.00144 -0.00143 2.95245 R26 2.08530 -0.00004 0.00000 0.00011 0.00011 2.08541 R27 2.08984 -0.00005 0.00000 -0.00001 -0.00001 2.08983 R28 2.79834 0.00030 0.00000 0.00250 0.00250 2.80084 R29 2.08678 -0.00005 0.00000 0.00052 0.00052 2.08730 R30 2.08831 0.00003 0.00000 -0.00024 -0.00024 2.08807 R31 2.69884 0.00593 0.00000 0.01452 0.01461 2.71345 R32 2.04044 0.00048 0.00000 0.00099 0.00099 2.04143 A1 1.96991 0.00032 0.00000 0.00246 0.00191 1.97182 A2 1.91513 -0.00020 0.00000 -0.00219 -0.00202 1.91311 A3 1.90409 -0.00006 0.00000 -0.00126 -0.00109 1.90300 A4 1.91519 -0.00012 0.00000 -0.00033 -0.00022 1.91497 A5 1.91264 -0.00006 0.00000 -0.00033 -0.00010 1.91254 A6 1.84251 0.00011 0.00000 0.00158 0.00149 1.84400 A7 2.10622 -0.00028 0.00000 0.00035 0.00013 2.10635 A8 2.42937 -0.00030 0.00000 -0.00238 -0.00225 2.42712 A9 2.00771 -0.00027 0.00000 0.00268 0.00269 2.01040 A10 1.24308 0.00023 0.00000 -0.00791 -0.00788 1.23520 A11 2.14612 0.00052 0.00000 0.00188 0.00182 2.14793 A12 1.31152 0.00044 0.00000 -0.00650 -0.00648 1.30504 A13 2.16257 -0.00139 0.00000 -0.00691 -0.00750 2.15506 A14 1.87877 -0.00054 0.00000 0.00824 0.00828 1.88705 A15 2.23418 0.00189 0.00000 -0.00183 -0.00129 2.23289 A16 1.92403 0.00052 0.00000 0.01926 0.01838 1.94241 A17 1.90669 -0.00012 0.00000 0.00132 0.00147 1.90816 A18 1.92885 -0.00021 0.00000 -0.01165 -0.01128 1.91756 A19 1.92234 -0.00031 0.00000 -0.00324 -0.00312 1.91921 A20 1.93036 0.00002 0.00000 -0.00588 -0.00555 1.92481 A21 1.85023 0.00007 0.00000 -0.00070 -0.00084 1.84939 A22 1.92446 0.00049 0.00000 0.00993 0.00935 1.93381 A23 1.92619 -0.00025 0.00000 -0.00477 -0.00453 1.92166 A24 1.91296 -0.00001 0.00000 0.00026 0.00035 1.91331 A25 1.93123 -0.00009 0.00000 -0.00588 -0.00563 1.92560 A26 1.91040 -0.00022 0.00000 0.00122 0.00130 1.91171 A27 1.85740 0.00005 0.00000 -0.00113 -0.00123 1.85617 A28 1.94147 0.00069 0.00000 0.00256 0.00204 1.94351 A29 1.91881 -0.00039 0.00000 -0.00115 -0.00094 1.91787 A30 1.91202 -0.00006 0.00000 -0.00021 -0.00010 1.91192 A31 1.92332 -0.00010 0.00000 -0.00126 -0.00109 1.92223 A32 1.91130 -0.00030 0.00000 -0.00125 -0.00110 1.91020 A33 1.85492 0.00013 0.00000 0.00122 0.00114 1.85606 A34 1.84958 0.00027 0.00000 0.00087 0.00082 1.85040 A35 1.93090 0.00004 0.00000 0.00186 0.00189 1.93279 A36 1.90815 -0.00022 0.00000 -0.00303 -0.00305 1.90510 A37 1.93645 -0.00028 0.00000 0.00106 0.00105 1.93750 A38 1.98513 0.00005 0.00000 -0.00382 -0.00379 1.98133 A39 1.85461 0.00014 0.00000 0.00304 0.00304 1.85765 A40 2.01737 0.00058 0.00000 -0.00058 -0.00057 2.01680 A41 1.88412 0.00009 0.00000 0.00017 0.00015 1.88427 A42 1.90200 -0.00037 0.00000 0.00060 0.00061 1.90261 A43 1.89317 -0.00044 0.00000 -0.00157 -0.00159 1.89158 A44 1.89660 0.00003 0.00000 0.00136 0.00137 1.89797 A45 1.86484 0.00009 0.00000 0.00004 0.00004 1.86488 A46 2.00665 0.00044 0.00000 -0.00164 -0.00171 2.00494 A47 1.89976 0.00000 0.00000 0.00032 0.00031 1.90007 A48 1.89497 -0.00031 0.00000 0.00041 0.00045 1.89542 A49 1.90504 -0.00036 0.00000 -0.00013 -0.00010 1.90494 A50 1.88993 0.00013 0.00000 0.00135 0.00136 1.89129 A51 1.86219 0.00007 0.00000 -0.00020 -0.00021 1.86198 A52 1.83531 0.00003 0.00000 0.00427 0.00420 1.83951 A53 1.93886 0.00002 0.00000 -0.00332 -0.00331 1.93554 A54 1.91991 -0.00017 0.00000 -0.00005 -0.00003 1.91988 A55 1.94466 -0.00021 0.00000 -0.00478 -0.00473 1.93993 A56 1.96724 0.00025 0.00000 0.00229 0.00228 1.96952 A57 1.85944 0.00007 0.00000 0.00143 0.00142 1.86086 A58 2.34422 0.00046 0.00000 -0.00710 -0.00697 2.33725 A59 1.86028 -0.00039 0.00000 0.00945 0.00935 1.86964 A60 2.01776 -0.00015 0.00000 -0.00261 -0.00265 2.01511 A61 1.79822 0.00057 0.00000 0.00547 0.00545 1.80367 A62 1.22932 0.00067 0.00000 -0.00866 -0.00864 1.22068 A63 2.16231 -0.00049 0.00000 0.00690 0.00685 2.16916 A64 1.94754 -0.00062 0.00000 -0.00108 -0.00113 1.94641 A65 2.04571 0.00001 0.00000 0.00037 0.00028 2.04599 A66 2.11883 0.00011 0.00000 -0.00412 -0.00403 2.11480 D1 0.09290 0.00003 0.00000 -0.04720 -0.04710 0.04580 D2 1.77835 -0.00015 0.00000 -0.06191 -0.06187 1.71648 D3 -2.82591 0.00007 0.00000 -0.07074 -0.07057 -2.89648 D4 2.23476 -0.00006 0.00000 -0.04751 -0.04754 2.18722 D5 -2.36298 -0.00023 0.00000 -0.06223 -0.06231 -2.42529 D6 -0.68405 -0.00002 0.00000 -0.07105 -0.07101 -0.75506 D7 -2.03770 -0.00007 0.00000 -0.04754 -0.04747 -2.08517 D8 -0.35225 -0.00025 0.00000 -0.06225 -0.06225 -0.41450 D9 1.32668 -0.00003 0.00000 -0.07108 -0.07094 1.25573 D10 0.63373 -0.00011 0.00000 0.04088 0.04081 0.67455 D11 2.76908 -0.00005 0.00000 0.04022 0.04015 2.80924 D12 -1.48184 -0.00014 0.00000 0.04091 0.04093 -1.44091 D13 -1.50809 0.00002 0.00000 0.04223 0.04226 -1.46583 D14 0.62726 0.00008 0.00000 0.04157 0.04159 0.66885 D15 2.65952 -0.00001 0.00000 0.04226 0.04237 2.70190 D16 2.75951 -0.00001 0.00000 0.04070 0.04064 2.80016 D17 -1.38832 0.00005 0.00000 0.04004 0.03998 -1.34834 D18 0.64394 -0.00004 0.00000 0.04074 0.04076 0.68470 D19 -0.39096 0.00018 0.00000 -0.00458 -0.00437 -0.39533 D20 2.62717 0.00000 0.00000 -0.00859 -0.00839 2.61878 D21 -2.77696 0.00045 0.00000 0.00214 0.00217 -2.77479 D22 0.24117 0.00027 0.00000 -0.00187 -0.00185 0.23932 D23 2.50971 0.00002 0.00000 0.02096 0.02109 2.53079 D24 -0.75534 -0.00016 0.00000 0.01695 0.01707 -0.73828 D25 -0.35923 -0.00018 0.00000 0.00790 0.00799 -0.35124 D26 -2.25418 0.00056 0.00000 0.01176 0.01194 -2.24224 D27 2.01662 0.00001 0.00000 0.02223 0.02238 2.03900 D28 1.65698 -0.00041 0.00000 -0.00085 -0.00097 1.65602 D29 -0.23797 0.00034 0.00000 0.00301 0.00298 -0.23499 D30 -2.25035 -0.00021 0.00000 0.01348 0.01342 -2.23693 D31 -2.30116 -0.00022 0.00000 0.01157 0.01158 -2.28958 D32 2.08708 0.00052 0.00000 0.01543 0.01553 2.10260 D33 0.07470 -0.00003 0.00000 0.02590 0.02597 0.10066 D34 -0.08992 0.00005 0.00000 0.06184 0.06187 -0.02805 D35 2.02473 -0.00008 0.00000 0.07082 0.07073 2.09547 D36 -2.22921 -0.00019 0.00000 0.06407 0.06415 -2.16506 D37 -3.08202 0.00052 0.00000 0.06609 0.06618 -3.01584 D38 -0.96736 0.00039 0.00000 0.07507 0.07505 -0.89232 D39 1.06187 0.00028 0.00000 0.06832 0.06846 1.13034 D40 -3.12883 0.00067 0.00000 0.00056 0.00062 -3.12821 D41 -0.38712 0.00035 0.00000 0.00025 0.00026 -0.38686 D42 -0.11732 0.00017 0.00000 -0.00408 -0.00416 -0.12148 D43 2.62439 -0.00016 0.00000 -0.00440 -0.00452 2.61987 D44 0.81577 -0.00033 0.00000 -0.06550 -0.06568 0.75009 D45 2.95467 -0.00029 0.00000 -0.06943 -0.06955 2.88512 D46 -1.28839 -0.00037 0.00000 -0.07346 -0.07349 -1.36188 D47 -1.28952 -0.00032 0.00000 -0.07746 -0.07747 -1.36699 D48 0.84938 -0.00028 0.00000 -0.08139 -0.08134 0.76803 D49 2.88950 -0.00036 0.00000 -0.08542 -0.08528 2.80422 D50 2.95418 -0.00023 0.00000 -0.07110 -0.07126 2.88292 D51 -1.19011 -0.00018 0.00000 -0.07503 -0.07514 -1.26525 D52 0.85001 -0.00027 0.00000 -0.07906 -0.07907 0.77094 D53 -1.11087 -0.00018 0.00000 0.01857 0.01872 -1.09216 D54 3.03957 -0.00009 0.00000 0.01917 0.01928 3.05886 D55 1.00512 -0.00002 0.00000 0.01914 0.01918 1.02430 D56 3.03638 -0.00014 0.00000 0.02183 0.02193 3.05831 D57 0.90364 -0.00005 0.00000 0.02242 0.02249 0.92613 D58 -1.13081 0.00002 0.00000 0.02239 0.02239 -1.10843 D59 0.99482 -0.00002 0.00000 0.02593 0.02594 1.02076 D60 -1.13792 0.00007 0.00000 0.02652 0.02651 -1.11141 D61 3.11082 0.00015 0.00000 0.02650 0.02640 3.13722 D62 -0.29109 0.00028 0.00000 0.01069 0.01072 -0.28037 D63 1.83169 0.00017 0.00000 0.00838 0.00839 1.84008 D64 -2.43224 0.00012 0.00000 0.00884 0.00884 -2.42340 D65 1.80930 0.00012 0.00000 0.01351 0.01353 1.82283 D66 -2.35110 0.00001 0.00000 0.01120 0.01120 -2.33990 D67 -0.33185 -0.00004 0.00000 0.01166 0.01166 -0.32019 D68 -2.43727 0.00018 0.00000 0.01648 0.01651 -2.42077 D69 -0.31449 0.00007 0.00000 0.01417 0.01418 -0.30031 D70 1.70476 0.00002 0.00000 0.01463 0.01463 1.71940 D71 -2.02478 -0.00022 0.00000 -0.00498 -0.00494 -2.02972 D72 -0.73579 0.00063 0.00000 -0.01260 -0.01257 -0.74836 D73 1.82033 -0.00011 0.00000 -0.02139 -0.02136 1.79898 D74 2.16163 -0.00028 0.00000 -0.00833 -0.00831 2.15332 D75 -2.83256 0.00057 0.00000 -0.01595 -0.01594 -2.84850 D76 -0.27644 -0.00016 0.00000 -0.02474 -0.02473 -0.30117 D77 0.07192 -0.00028 0.00000 -0.01039 -0.01038 0.06154 D78 1.36091 0.00056 0.00000 -0.01801 -0.01801 1.34290 D79 -2.36616 -0.00017 0.00000 -0.02680 -0.02679 -2.39295 D80 0.90203 0.00041 0.00000 0.00629 0.00626 0.90829 D81 3.04489 0.00025 0.00000 0.00520 0.00517 3.05006 D82 -1.21751 0.00017 0.00000 0.00535 0.00533 -1.21218 D83 -1.21590 0.00024 0.00000 0.00767 0.00766 -1.20823 D84 0.92697 0.00008 0.00000 0.00657 0.00657 0.93354 D85 2.94775 0.00000 0.00000 0.00673 0.00673 2.95448 D86 3.04603 0.00035 0.00000 0.00773 0.00773 3.05377 D87 -1.09428 0.00019 0.00000 0.00664 0.00664 -1.08765 D88 0.92650 0.00011 0.00000 0.00679 0.00680 0.93330 D89 -0.38841 0.00029 0.00000 -0.01865 -0.01869 -0.40710 D90 1.71756 0.00006 0.00000 -0.02359 -0.02362 1.69394 D91 -2.51114 0.00006 0.00000 -0.02389 -0.02391 -2.53505 D92 -2.52844 0.00025 0.00000 -0.01779 -0.01781 -2.54625 D93 -0.42247 0.00003 0.00000 -0.02273 -0.02274 -0.44521 D94 1.63202 0.00003 0.00000 -0.02304 -0.02303 1.60899 D95 1.73387 0.00029 0.00000 -0.01822 -0.01825 1.71562 D96 -2.44335 0.00006 0.00000 -0.02316 -0.02318 -2.46652 D97 -0.38886 0.00006 0.00000 -0.02346 -0.02347 -0.41233 D98 2.04042 -0.00003 0.00000 0.02329 0.02325 2.06367 D99 -0.67459 0.00034 0.00000 0.02178 0.02177 -0.65282 D100 -0.06172 0.00004 0.00000 0.02726 0.02724 -0.03448 D101 -2.77673 0.00041 0.00000 0.02575 0.02576 -2.75097 D102 -2.15117 -0.00008 0.00000 0.02722 0.02718 -2.12399 D103 1.41700 0.00030 0.00000 0.02571 0.02571 1.44271 D104 0.23564 0.00036 0.00000 -0.00171 -0.00171 0.23393 D105 -1.45215 -0.00071 0.00000 -0.00508 -0.00511 -1.45726 D106 2.30298 0.00012 0.00000 0.00235 0.00236 2.30533 D107 3.06319 0.00028 0.00000 -0.00379 -0.00378 3.05941 D108 1.37540 -0.00079 0.00000 -0.00716 -0.00718 1.36822 D109 -1.15266 0.00004 0.00000 0.00026 0.00029 -1.15237 Item Value Threshold Converged? Maximum Force 0.007185 0.000450 NO RMS Force 0.000730 0.000300 NO Maximum Displacement 0.167882 0.001800 NO RMS Displacement 0.034146 0.001200 NO Predicted change in Energy=-3.471689D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.156263 -1.538161 0.282696 2 6 0 1.069971 -0.780846 0.980548 3 6 0 0.608898 0.444142 0.470934 4 6 0 1.414177 1.313735 -0.438564 5 6 0 2.804880 0.711547 -0.700284 6 6 0 2.706083 -0.800181 -0.951010 7 1 0 2.982400 -1.745129 0.994248 8 1 0 0.871289 1.444466 -1.397648 9 1 0 3.279675 1.213159 -1.562027 10 1 0 3.697255 -1.206450 -1.221104 11 6 0 -1.655382 -1.420299 -0.181318 12 6 0 -2.420369 -0.345566 -1.024991 13 6 0 -2.880568 0.913039 -0.245598 14 6 0 -1.758007 1.624122 0.576117 15 6 0 -0.732400 0.583232 0.823941 16 6 0 -1.240444 -0.734726 1.082158 17 1 0 -2.306596 -2.284787 0.033159 18 1 0 -1.756486 -0.022469 -1.848335 19 1 0 -3.319215 1.633088 -0.957599 20 1 0 -1.334910 2.474109 0.011719 21 1 0 -2.179082 2.042019 1.508312 22 1 0 -3.689512 0.621164 0.449679 23 1 0 -3.302609 -0.816034 -1.491426 24 1 0 -0.806138 -1.807682 -0.772100 25 1 0 1.766628 -2.532563 -0.021488 26 1 0 2.045531 -0.987346 -1.819373 27 1 0 3.461721 0.900163 0.170869 28 1 0 1.510548 2.327553 -0.002372 29 1 0 -1.814797 -0.948160 1.971860 30 1 0 0.820970 -1.140452 1.974444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496848 0.000000 3 C 2.521764 1.404596 0.000000 4 C 3.033846 2.553356 1.493939 0.000000 5 C 2.539319 2.839426 2.503117 1.537915 0.000000 6 C 1.539139 2.531433 2.822844 2.529874 1.535561 7 H 1.109795 2.141825 3.271128 3.724100 2.989684 8 H 3.656608 3.263021 2.135673 1.109803 2.182261 9 H 3.497831 3.914528 3.443453 2.179992 1.104376 10 H 2.178555 3.454132 3.889138 3.489434 2.178600 11 C 3.841593 3.030905 3.004753 4.118654 4.970718 12 C 4.906922 4.048967 3.469567 4.219114 5.340988 13 C 5.626467 4.469836 3.593001 4.317711 5.707158 14 C 5.040598 3.734286 2.646820 3.344947 4.825135 15 C 3.624586 2.265784 1.393930 2.595255 3.853839 16 C 3.580819 2.313109 2.276707 3.681821 4.651178 17 H 4.531757 3.815834 4.017313 5.197695 5.970188 18 H 4.706189 4.070206 3.345412 3.718334 4.760553 19 H 6.447946 5.371075 4.345615 4.772461 6.198386 20 H 5.325413 4.161347 2.847812 3.017731 4.555374 21 H 5.754567 4.336294 3.376714 4.151173 5.611411 22 H 6.234072 4.990004 4.302107 5.226498 6.596038 23 H 5.785176 5.023082 4.553987 5.281336 6.345143 24 H 3.156113 2.765131 2.935672 3.845034 4.403535 25 H 1.110486 2.134928 3.231654 3.884866 3.473181 26 H 2.175856 2.972190 3.059179 2.756849 2.171453 27 H 2.768060 3.033453 2.904581 2.175979 1.107214 28 H 3.929625 3.289739 2.141081 1.107870 2.184914 29 H 4.355536 3.054928 3.172631 4.620887 5.588954 30 H 2.191618 1.085886 2.194642 3.492497 3.810508 6 7 8 9 10 6 C 0.000000 7 H 2.180208 0.000000 8 H 2.933325 4.511261 0.000000 9 H 2.180800 3.921018 2.425046 0.000000 10 H 1.104729 2.389347 3.878738 2.478933 0.000000 11 C 4.472064 4.795466 4.008791 5.761619 5.456886 12 C 5.147102 5.935151 3.765382 5.933678 6.181012 13 C 5.885864 6.555720 3.960564 6.306477 6.979369 14 C 5.304475 5.830792 3.292601 5.488059 6.403282 15 C 4.109434 4.387483 2.872107 4.710244 5.196827 16 C 4.439948 4.342932 3.918895 5.587258 5.468858 17 H 5.319737 5.402629 5.104262 6.781347 6.227536 18 H 4.617852 5.788340 3.043061 5.193426 5.615917 19 H 6.498081 7.411640 4.217766 6.639806 7.573854 20 H 5.289371 6.116085 2.813147 5.035977 6.355238 21 H 6.163701 6.422433 4.255166 6.317596 7.248007 22 H 6.699686 7.100022 4.989123 7.277842 7.790765 23 H 6.032967 6.822253 4.747640 6.888329 7.015953 24 H 3.658246 4.180540 3.712349 5.142308 4.565482 25 H 2.178930 1.769145 4.302582 4.323541 2.631535 26 H 1.106984 3.060788 2.733204 2.536052 1.770346 27 H 2.172734 2.811632 3.076825 1.770320 2.535919 28 H 3.480221 4.443685 1.770674 2.608487 4.330839 29 H 5.385483 4.960240 4.928825 6.566073 6.375300 30 H 3.496816 2.449122 4.249158 4.908293 4.299872 11 12 13 14 15 11 C 0.000000 12 C 1.565899 0.000000 13 C 2.636224 1.550265 0.000000 14 C 3.138907 2.623345 1.562369 0.000000 15 C 2.424166 2.670291 2.422253 1.482139 0.000000 16 C 1.496180 2.446169 2.677325 2.467410 1.435897 17 H 1.103367 2.212059 3.260865 3.984385 3.365852 18 H 2.177864 1.105905 2.169678 2.930739 2.925181 19 H 3.562881 2.174290 1.103552 2.188547 3.311751 20 H 3.912337 3.194300 2.211834 1.104551 2.144326 21 H 3.888028 3.489471 2.200654 1.104957 2.165482 22 H 2.950155 2.172543 1.105889 2.180052 2.980944 23 H 2.189720 1.103291 2.172534 3.551745 3.731601 24 H 1.104674 2.192596 3.461616 3.808020 2.875631 25 H 3.601781 4.829173 5.789544 5.482536 4.082655 26 H 4.070310 4.581177 5.509508 5.198561 4.143757 27 H 5.629683 6.130327 6.355961 5.285253 4.256477 28 H 4.909330 4.862450 4.619730 3.393068 2.959098 29 H 2.210092 3.116241 3.084972 2.927107 2.198742 30 H 3.295140 4.487175 4.779832 4.031043 2.589924 16 17 18 19 20 16 C 0.000000 17 H 2.154012 0.000000 18 H 3.059640 2.993446 0.000000 19 H 3.753457 4.166142 2.444668 0.000000 20 H 3.383989 4.857131 3.141724 2.363125 0.000000 21 H 2.961919 4.573137 3.963304 2.747334 1.771756 22 H 2.869913 3.245073 3.071111 1.772439 3.028096 23 H 3.298859 2.339580 1.774155 2.506681 4.117806 24 H 2.185893 1.768459 2.290944 4.264840 4.384940 25 H 3.673245 4.081119 4.695771 6.640388 5.889601 26 H 4.390937 4.904716 3.922647 6.032398 5.173195 27 H 5.060995 6.590626 5.670813 6.913155 5.050772 28 H 4.256961 5.987113 4.427606 4.972057 2.849265 29 H 1.080281 2.405619 3.931183 4.184238 3.972955 30 H 2.282590 3.854836 4.744134 5.781914 4.643830 21 22 23 24 25 21 H 0.000000 22 H 2.328290 0.000000 23 H 4.292926 2.446042 0.000000 24 H 4.680326 3.963065 2.780857 0.000000 25 H 6.231831 6.319609 5.550167 2.776327 0.000000 26 H 6.172349 6.373901 5.360924 3.146704 2.387022 27 H 5.908574 7.162103 7.173892 5.141618 3.833269 28 H 3.997132 5.491515 5.938510 4.802049 4.866895 29 H 3.047746 2.879995 3.771657 3.047210 4.394357 30 H 4.398376 5.076677 5.396426 3.261316 2.610744 26 27 28 29 30 26 H 0.000000 27 H 3.086964 0.000000 28 H 3.817885 2.423743 0.000000 29 H 5.410833 5.873799 5.068117 0.000000 30 H 3.989491 3.793489 4.050972 2.642773 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.300603 -1.291220 -0.287771 2 6 0 -1.085320 -0.749854 -0.973746 3 6 0 -0.511520 0.464570 -0.562871 4 6 0 -1.261953 1.520424 0.181358 5 6 0 -2.730582 1.116707 0.394247 6 6 0 -2.835835 -0.357126 0.812203 7 1 0 -3.096920 -1.482599 -1.036703 8 1 0 -0.771918 1.697833 1.161181 9 1 0 -3.196003 1.765939 1.156826 10 1 0 -3.885263 -0.612584 1.044299 11 6 0 1.457233 -1.560131 0.463354 12 6 0 2.291260 -0.490299 1.245594 13 6 0 2.953854 0.608291 0.375311 14 6 0 1.984566 1.344040 -0.604563 15 6 0 0.857133 0.406528 -0.820668 16 6 0 1.214757 -0.982123 -0.895199 17 1 0 2.009640 -2.512816 0.395113 18 1 0 1.619145 0.000141 1.974126 19 1 0 3.429748 1.350538 1.038953 20 1 0 1.633026 2.296630 -0.169791 21 1 0 2.514875 1.600025 -1.539536 22 1 0 3.764955 0.146766 -0.218070 23 1 0 3.075839 -1.002086 1.828483 24 1 0 0.529388 -1.776203 1.022569 25 1 0 -2.057628 -2.281966 0.151052 26 1 0 -2.262483 -0.517391 1.745475 27 1 0 -3.299895 1.277654 -0.541649 28 1 0 -1.203401 2.481289 -0.366990 29 1 0 1.816150 -1.361738 -1.708356 30 1 0 -0.817188 -1.248273 -1.900478 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7464022 0.6610716 0.5894871 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.1096057505 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= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\product opt TS pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000960 -0.001357 -0.000152 Ang= 0.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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) = 0.904313155366E-01 A.U. after 15 cycles NFock= 14 Conv=0.86D-08 -V/T= 1.0021 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 -0.000193925 -0.000055620 0.000161365 2 6 -0.000708495 0.000703422 -0.000430686 3 6 0.000298928 -0.001064376 0.000265370 4 6 -0.000480349 0.000075978 0.000025364 5 6 -0.000043198 0.000110762 0.000314940 6 6 -0.000100301 -0.000159466 -0.000093893 7 1 0.000037569 0.000122728 -0.000006264 8 1 0.000008993 0.000117575 0.000056825 9 1 -0.000077215 -0.000008438 -0.000072324 10 1 -0.000005022 -0.000077493 -0.000026120 11 6 0.000416064 0.000120809 -0.000070459 12 6 -0.000019966 0.000003430 -0.000013695 13 6 0.000013686 -0.000059057 0.000064735 14 6 0.000038403 -0.000180891 0.000169358 15 6 -0.000046041 -0.001381509 -0.000323841 16 6 0.000653731 0.001576815 -0.000364731 17 1 -0.000043829 0.000029725 0.000025150 18 1 0.000046279 0.000001132 0.000026364 19 1 -0.000024914 -0.000003600 0.000002129 20 1 0.000004153 0.000039145 0.000034775 21 1 0.000025992 -0.000020619 0.000000876 22 1 0.000022165 0.000011292 0.000034206 23 1 0.000018454 0.000006308 -0.000068383 24 1 -0.000127591 -0.000065688 0.000113889 25 1 0.000103755 -0.000038715 0.000170594 26 1 -0.000023032 0.000033830 -0.000061698 27 1 0.000059526 0.000085744 -0.000039993 28 1 0.000056223 0.000001279 0.000110119 29 1 0.000172974 0.000104264 0.000006718 30 1 -0.000083018 -0.000028768 -0.000010689 ------------------------------------------------------------------- Cartesian Forces: Max 0.001576815 RMS 0.000307117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001439661 RMS 0.000164547 Search for a saddle point. Step number 35 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 19 20 21 22 23 24 25 26 31 32 33 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03452 0.00004 0.00110 0.00176 0.00293 Eigenvalues --- 0.00712 0.00907 0.00998 0.01313 0.01437 Eigenvalues --- 0.01770 0.02136 0.02431 0.02532 0.02975 Eigenvalues --- 0.02999 0.03052 0.03062 0.03101 0.03112 Eigenvalues --- 0.03216 0.03402 0.03419 0.03695 0.03801 Eigenvalues --- 0.03986 0.04383 0.04435 0.04820 0.05213 Eigenvalues --- 0.05543 0.05642 0.06160 0.06467 0.06522 Eigenvalues --- 0.06579 0.06651 0.06722 0.07041 0.07079 Eigenvalues --- 0.07191 0.07311 0.07624 0.08451 0.09191 Eigenvalues --- 0.09252 0.09570 0.09587 0.11277 0.13787 Eigenvalues --- 0.13961 0.16078 0.16176 0.22673 0.23828 Eigenvalues --- 0.24291 0.24485 0.25014 0.25118 0.25356 Eigenvalues --- 0.25406 0.25416 0.25431 0.25435 0.25459 Eigenvalues --- 0.25466 0.26008 0.26150 0.26657 0.27389 Eigenvalues --- 0.27415 0.27606 0.31087 0.31371 0.33589 Eigenvalues --- 0.34043 0.34271 0.34588 0.34779 0.38395 Eigenvalues --- 0.39133 0.45573 0.45706 0.57827 Eigenvectors required to have negative eigenvalues: R6 D24 D23 D37 A8 1 0.61135 0.26449 0.19608 -0.18000 0.17324 D20 D39 D33 D38 A62 1 0.17102 -0.15163 0.14632 -0.14158 -0.13666 RFO step: Lambda0=1.522915594D-08 Lambda=-3.23648087D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07974239 RMS(Int)= 0.00363323 Iteration 2 RMS(Cart)= 0.00470677 RMS(Int)= 0.00078175 Iteration 3 RMS(Cart)= 0.00000923 RMS(Int)= 0.00078172 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00078172 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82863 -0.00025 0.00000 -0.00184 -0.00256 2.82608 R2 2.90855 0.00009 0.00000 -0.00034 -0.00088 2.90767 R3 2.09721 0.00000 0.00000 0.00186 0.00186 2.09907 R4 2.09851 -0.00005 0.00000 -0.00374 -0.00374 2.09478 R5 2.65430 -0.00098 0.00000 -0.00918 -0.01011 2.64420 R6 4.37114 -0.00070 0.00000 -0.03289 -0.03322 4.33792 R7 2.05203 0.00002 0.00000 0.00200 0.00200 2.05403 R8 2.82314 -0.00040 0.00000 -0.00457 -0.00443 2.81870 R9 2.63415 -0.00050 0.00000 -0.00115 -0.00076 2.63338 R10 2.90624 -0.00007 0.00000 0.00194 0.00241 2.90865 R11 2.09722 -0.00004 0.00000 -0.00155 -0.00155 2.09567 R12 2.09357 0.00005 0.00000 0.00219 0.00219 2.09576 R13 2.90179 0.00025 0.00000 0.00539 0.00620 2.90799 R14 2.08697 0.00002 0.00000 0.00142 0.00142 2.08839 R15 2.09233 0.00002 0.00000 -0.00118 -0.00118 2.09115 R16 2.08764 0.00003 0.00000 -0.00017 -0.00017 2.08747 R17 2.09190 0.00006 0.00000 0.00026 0.00026 2.09216 R18 2.95912 -0.00013 0.00000 0.00286 0.00285 2.96197 R19 2.82737 -0.00010 0.00000 -0.00083 -0.00087 2.82650 R20 2.08506 0.00001 0.00000 -0.00052 -0.00052 2.08454 R21 2.08753 -0.00014 0.00000 -0.00220 -0.00220 2.08533 R22 2.92958 -0.00008 0.00000 0.00201 0.00202 2.93160 R23 2.08986 0.00001 0.00000 -0.00061 -0.00061 2.08925 R24 2.08492 0.00001 0.00000 0.00004 0.00004 2.08496 R25 2.95245 -0.00016 0.00000 0.00020 0.00026 2.95271 R26 2.08541 0.00001 0.00000 -0.00003 -0.00003 2.08538 R27 2.08983 0.00000 0.00000 0.00021 0.00021 2.09004 R28 2.80084 -0.00017 0.00000 -0.00226 -0.00225 2.79859 R29 2.08730 0.00001 0.00000 0.00074 0.00074 2.08804 R30 2.08807 -0.00002 0.00000 -0.00068 -0.00068 2.08739 R31 2.71345 -0.00144 0.00000 -0.01860 -0.01777 2.69568 R32 2.04143 -0.00011 0.00000 0.00038 0.00038 2.04182 A1 1.97182 -0.00023 0.00000 -0.01592 -0.02156 1.95025 A2 1.91311 0.00006 0.00000 -0.00382 -0.00228 1.91083 A3 1.90300 0.00007 0.00000 0.01276 0.01454 1.91754 A4 1.91497 0.00009 0.00000 -0.00378 -0.00256 1.91241 A5 1.91254 0.00008 0.00000 0.01172 0.01380 1.92634 A6 1.84400 -0.00005 0.00000 0.00028 -0.00057 1.84343 A7 2.10635 0.00019 0.00000 -0.00554 -0.00690 2.09945 A8 2.42712 0.00009 0.00000 0.01844 0.01930 2.44643 A9 2.01040 -0.00004 0.00000 -0.00168 -0.00113 2.00928 A10 1.23520 -0.00020 0.00000 0.00216 0.00248 1.23768 A11 2.14793 -0.00014 0.00000 0.00414 0.00473 2.15266 A12 1.30504 0.00003 0.00000 -0.00183 -0.00205 1.30299 A13 2.15506 0.00038 0.00000 0.02351 0.02048 2.17554 A14 1.88705 0.00011 0.00000 -0.00576 -0.00565 1.88140 A15 2.23289 -0.00048 0.00000 -0.01735 -0.01445 2.21844 A16 1.94241 -0.00026 0.00000 0.00628 0.00269 1.94510 A17 1.90816 0.00007 0.00000 0.00302 0.00434 1.91250 A18 1.91756 0.00009 0.00000 -0.00535 -0.00443 1.91314 A19 1.91921 0.00013 0.00000 0.00008 0.00076 1.91997 A20 1.92481 0.00003 0.00000 -0.00361 -0.00231 1.92250 A21 1.84939 -0.00004 0.00000 -0.00076 -0.00123 1.84816 A22 1.93381 -0.00001 0.00000 0.01104 0.00898 1.94279 A23 1.92166 -0.00004 0.00000 -0.00810 -0.00679 1.91487 A24 1.91331 0.00002 0.00000 0.00282 0.00272 1.91602 A25 1.92560 0.00003 0.00000 -0.00558 -0.00516 1.92044 A26 1.91171 0.00001 0.00000 0.00037 0.00115 1.91285 A27 1.85617 0.00000 0.00000 -0.00101 -0.00133 1.85484 A28 1.94351 -0.00010 0.00000 -0.00878 -0.01164 1.93186 A29 1.91787 0.00001 0.00000 0.00080 0.00233 1.92020 A30 1.91192 0.00005 0.00000 0.00383 0.00401 1.91593 A31 1.92223 0.00006 0.00000 0.00143 0.00226 1.92449 A32 1.91020 0.00001 0.00000 0.00168 0.00256 1.91276 A33 1.85606 -0.00003 0.00000 0.00158 0.00112 1.85718 A34 1.85040 0.00001 0.00000 -0.00988 -0.01015 1.84025 A35 1.93279 -0.00008 0.00000 0.00077 0.00092 1.93371 A36 1.90510 0.00010 0.00000 0.00432 0.00434 1.90944 A37 1.93750 0.00006 0.00000 0.00621 0.00630 1.94380 A38 1.98133 -0.00007 0.00000 -0.00065 -0.00058 1.98076 A39 1.85765 -0.00001 0.00000 -0.00058 -0.00063 1.85702 A40 2.01680 -0.00022 0.00000 -0.00055 -0.00071 2.01608 A41 1.88427 0.00000 0.00000 -0.00060 -0.00059 1.88368 A42 1.90261 0.00012 0.00000 0.00037 0.00046 1.90307 A43 1.89158 0.00014 0.00000 0.00248 0.00253 1.89411 A44 1.89797 0.00001 0.00000 -0.00150 -0.00146 1.89650 A45 1.86488 -0.00004 0.00000 -0.00014 -0.00016 1.86472 A46 2.00494 -0.00011 0.00000 0.00136 0.00133 2.00627 A47 1.90007 0.00000 0.00000 0.00047 0.00048 1.90055 A48 1.89542 0.00009 0.00000 -0.00063 -0.00063 1.89479 A49 1.90494 0.00007 0.00000 0.00041 0.00046 1.90540 A50 1.89129 -0.00002 0.00000 -0.00122 -0.00125 1.89004 A51 1.86198 -0.00002 0.00000 -0.00054 -0.00054 1.86144 A52 1.83951 0.00002 0.00000 -0.00381 -0.00392 1.83560 A53 1.93554 -0.00004 0.00000 0.00037 0.00046 1.93600 A54 1.91988 0.00006 0.00000 0.00342 0.00339 1.92327 A55 1.93993 0.00005 0.00000 -0.00041 -0.00039 1.93955 A56 1.96952 -0.00008 0.00000 0.00211 0.00216 1.97168 A57 1.86086 -0.00001 0.00000 -0.00154 -0.00156 1.85931 A58 2.33725 -0.00007 0.00000 0.01556 0.01594 2.35319 A59 1.86964 0.00013 0.00000 -0.00493 -0.00539 1.86424 A60 2.01511 -0.00002 0.00000 -0.00397 -0.00411 2.01100 A61 1.80367 -0.00013 0.00000 -0.00378 -0.00387 1.79981 A62 1.22068 -0.00002 0.00000 0.00553 0.00548 1.22616 A63 2.16916 -0.00002 0.00000 -0.00350 -0.00339 2.16577 A64 1.94641 0.00007 0.00000 -0.00497 -0.00547 1.94094 A65 2.04599 0.00011 0.00000 0.00586 0.00590 2.05189 A66 2.11480 -0.00008 0.00000 -0.00088 -0.00046 2.11434 D1 0.04580 -0.00008 0.00000 -0.16010 -0.15955 -0.11375 D2 1.71648 -0.00013 0.00000 -0.15009 -0.15010 1.56638 D3 -2.89648 -0.00008 0.00000 -0.14427 -0.14341 -3.03989 D4 2.18722 -0.00008 0.00000 -0.17885 -0.17905 2.00817 D5 -2.42529 -0.00013 0.00000 -0.16883 -0.16961 -2.59489 D6 -0.75506 -0.00008 0.00000 -0.16301 -0.16292 -0.91798 D7 -2.08517 -0.00007 0.00000 -0.17352 -0.17286 -2.25804 D8 -0.41450 -0.00012 0.00000 -0.16350 -0.16342 -0.57791 D9 1.25573 -0.00008 0.00000 -0.15768 -0.15673 1.09901 D10 0.67455 0.00001 0.00000 0.14289 0.14251 0.81706 D11 2.80924 0.00003 0.00000 0.13933 0.13915 2.94838 D12 -1.44091 0.00003 0.00000 0.14393 0.14420 -1.29670 D13 -1.46583 0.00003 0.00000 0.16169 0.16189 -1.30395 D14 0.66885 0.00005 0.00000 0.15813 0.15852 0.82738 D15 2.70190 0.00005 0.00000 0.16273 0.16358 2.86548 D16 2.80016 -0.00001 0.00000 0.15684 0.15617 2.95633 D17 -1.34834 0.00002 0.00000 0.15328 0.15281 -1.19553 D18 0.68470 0.00002 0.00000 0.15788 0.15786 0.84257 D19 -0.39533 -0.00006 0.00000 0.02506 0.02597 -0.36936 D20 2.61878 -0.00003 0.00000 0.02644 0.02751 2.64629 D21 -2.77479 -0.00008 0.00000 0.00309 0.00307 -2.77172 D22 0.23932 -0.00006 0.00000 0.00446 0.00461 0.24394 D23 2.53079 -0.00004 0.00000 0.00714 0.00763 2.53842 D24 -0.73828 -0.00001 0.00000 0.00852 0.00917 -0.72911 D25 -0.35124 0.00001 0.00000 -0.00606 -0.00525 -0.35649 D26 -2.24224 -0.00010 0.00000 -0.00260 -0.00126 -2.24350 D27 2.03900 0.00001 0.00000 -0.00507 -0.00418 2.03482 D28 1.65602 0.00010 0.00000 -0.00934 -0.01001 1.64600 D29 -0.23499 -0.00002 0.00000 -0.00588 -0.00603 -0.24101 D30 -2.23693 0.00009 0.00000 -0.00835 -0.00895 -2.24587 D31 -2.28958 0.00004 0.00000 -0.00422 -0.00421 -2.29379 D32 2.10260 -0.00008 0.00000 -0.00077 -0.00023 2.10238 D33 0.10066 0.00003 0.00000 -0.00323 -0.00315 0.09752 D34 -0.02805 0.00003 0.00000 0.11843 0.11877 0.09072 D35 2.09547 0.00006 0.00000 0.12466 0.12445 2.21992 D36 -2.16506 0.00011 0.00000 0.12246 0.12294 -2.04212 D37 -3.01584 -0.00006 0.00000 0.11496 0.11550 -2.90035 D38 -0.89232 -0.00003 0.00000 0.12119 0.12118 -0.77114 D39 1.13034 0.00001 0.00000 0.11899 0.11966 1.25000 D40 -3.12821 -0.00017 0.00000 -0.02546 -0.02543 3.12955 D41 -0.38686 -0.00004 0.00000 -0.00687 -0.00694 -0.39380 D42 -0.12148 -0.00005 0.00000 -0.02006 -0.02050 -0.14198 D43 2.61987 0.00007 0.00000 -0.00147 -0.00201 2.61786 D44 0.75009 -0.00003 0.00000 -0.12262 -0.12251 0.62758 D45 2.88512 -0.00003 0.00000 -0.12775 -0.12765 2.75746 D46 -1.36188 -0.00005 0.00000 -0.13205 -0.13163 -1.49351 D47 -1.36699 -0.00003 0.00000 -0.13064 -0.13031 -1.49730 D48 0.76803 -0.00003 0.00000 -0.13578 -0.13545 0.63258 D49 2.80422 -0.00005 0.00000 -0.14007 -0.13943 2.66480 D50 2.88292 -0.00007 0.00000 -0.12764 -0.12791 2.75501 D51 -1.26525 -0.00007 0.00000 -0.13278 -0.13305 -1.39829 D52 0.77094 -0.00009 0.00000 -0.13707 -0.13702 0.63392 D53 -1.09216 -0.00001 0.00000 -0.00728 -0.00575 -1.09790 D54 3.05886 0.00000 0.00000 -0.00333 -0.00239 3.05647 D55 1.02430 -0.00001 0.00000 -0.00705 -0.00657 1.01773 D56 3.05831 0.00003 0.00000 -0.00069 0.00032 3.05863 D57 0.92613 0.00004 0.00000 0.00326 0.00368 0.92981 D58 -1.10843 0.00003 0.00000 -0.00046 -0.00050 -1.10893 D59 1.02076 0.00001 0.00000 0.00358 0.00427 1.02503 D60 -1.11141 0.00002 0.00000 0.00753 0.00763 -1.10378 D61 3.13722 0.00001 0.00000 0.00381 0.00345 3.14066 D62 -0.28037 -0.00011 0.00000 0.04004 0.04002 -0.24036 D63 1.84008 -0.00008 0.00000 0.04242 0.04237 1.88245 D64 -2.42340 -0.00006 0.00000 0.04213 0.04210 -2.38129 D65 1.82283 -0.00008 0.00000 0.04195 0.04194 1.86477 D66 -2.33990 -0.00005 0.00000 0.04433 0.04429 -2.29561 D67 -0.32019 -0.00003 0.00000 0.04403 0.04402 -0.27617 D68 -2.42077 -0.00009 0.00000 0.04428 0.04432 -2.37645 D69 -0.30031 -0.00006 0.00000 0.04666 0.04667 -0.25364 D70 1.71940 -0.00004 0.00000 0.04637 0.04640 1.76580 D71 -2.02972 -0.00008 0.00000 -0.05190 -0.05176 -2.08148 D72 -0.74836 -0.00014 0.00000 -0.04785 -0.04785 -0.79621 D73 1.79898 -0.00001 0.00000 -0.04835 -0.04829 1.75069 D74 2.15332 -0.00001 0.00000 -0.05024 -0.05012 2.10320 D75 -2.84850 -0.00007 0.00000 -0.04619 -0.04621 -2.89472 D76 -0.30117 0.00005 0.00000 -0.04668 -0.04665 -0.34781 D77 0.06154 0.00002 0.00000 -0.05353 -0.05346 0.00807 D78 1.34290 -0.00005 0.00000 -0.04948 -0.04955 1.29334 D79 -2.39295 0.00008 0.00000 -0.04997 -0.04999 -2.44294 D80 0.90829 -0.00005 0.00000 -0.01126 -0.01136 0.89693 D81 3.05006 -0.00003 0.00000 -0.00941 -0.00945 3.04061 D82 -1.21218 -0.00001 0.00000 -0.01013 -0.01017 -1.22236 D83 -1.20823 -0.00001 0.00000 -0.01199 -0.01203 -1.22027 D84 0.93354 0.00001 0.00000 -0.01013 -0.01012 0.92342 D85 2.95448 0.00003 0.00000 -0.01086 -0.01085 2.94363 D86 3.05377 -0.00004 0.00000 -0.01236 -0.01242 3.04135 D87 -1.08765 -0.00003 0.00000 -0.01050 -0.01051 -1.09816 D88 0.93330 0.00000 0.00000 -0.01123 -0.01124 0.92206 D89 -0.40710 -0.00008 0.00000 -0.01730 -0.01729 -0.42438 D90 1.69394 -0.00003 0.00000 -0.01989 -0.01986 1.67408 D91 -2.53505 -0.00003 0.00000 -0.01943 -0.01938 -2.55443 D92 -2.54625 -0.00005 0.00000 -0.01919 -0.01921 -2.56546 D93 -0.44521 0.00000 0.00000 -0.02178 -0.02179 -0.46700 D94 1.60899 0.00000 0.00000 -0.02132 -0.02131 1.58768 D95 1.71562 -0.00006 0.00000 -0.01811 -0.01813 1.69749 D96 -2.46652 -0.00001 0.00000 -0.02070 -0.02071 -2.48723 D97 -0.41233 -0.00001 0.00000 -0.02024 -0.02023 -0.43256 D98 2.06367 -0.00001 0.00000 0.03347 0.03350 2.09717 D99 -0.65282 -0.00016 0.00000 0.01341 0.01360 -0.63921 D100 -0.03448 0.00001 0.00000 0.03557 0.03553 0.00105 D101 -2.75097 -0.00015 0.00000 0.01551 0.01563 -2.73534 D102 -2.12399 0.00004 0.00000 0.03638 0.03633 -2.08766 D103 1.44271 -0.00011 0.00000 0.01632 0.01643 1.45913 D104 0.23393 -0.00003 0.00000 0.00495 0.00495 0.23887 D105 -1.45726 0.00015 0.00000 0.00565 0.00562 -1.45164 D106 2.30533 -0.00006 0.00000 0.00364 0.00370 2.30904 D107 3.05941 0.00004 0.00000 0.02484 0.02467 3.08408 D108 1.36822 0.00022 0.00000 0.02554 0.02534 1.39356 D109 -1.15237 0.00001 0.00000 0.02353 0.02342 -1.12895 Item Value Threshold Converged? Maximum Force 0.001440 0.000450 NO RMS Force 0.000165 0.000300 YES Maximum Displacement 0.376937 0.001800 NO RMS Displacement 0.080014 0.001200 NO Predicted change in Energy=-2.895053D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.184929 -1.517121 0.362542 2 6 0 1.057969 -0.783090 1.016505 3 6 0 0.618971 0.440981 0.499954 4 6 0 1.431047 1.330235 -0.380164 5 6 0 2.771690 0.675497 -0.758449 6 6 0 2.617611 -0.843408 -0.951388 7 1 0 3.049332 -1.564818 1.058503 8 1 0 0.855232 1.572530 -1.296447 9 1 0 3.164058 1.136674 -1.682932 10 1 0 3.567087 -1.282235 -1.306576 11 6 0 -1.604040 -1.403841 -0.245991 12 6 0 -2.405734 -0.329367 -1.058122 13 6 0 -2.877253 0.906350 -0.247371 14 6 0 -1.759112 1.617021 0.580960 15 6 0 -0.731232 0.577248 0.816652 16 6 0 -1.236967 -0.737448 1.041781 17 1 0 -2.219234 -2.302830 -0.072319 18 1 0 -1.763511 0.019097 -1.887843 19 1 0 -3.333973 1.634654 -0.939305 20 1 0 -1.338831 2.473358 0.023326 21 1 0 -2.179824 2.027094 1.516364 22 1 0 -3.675177 0.587152 0.448811 23 1 0 -3.287693 -0.808610 -1.516134 24 1 0 -0.731081 -1.732809 -0.835443 25 1 0 1.891866 -2.570136 0.177978 26 1 0 1.866482 -1.043202 -1.739808 27 1 0 3.521745 0.875277 0.030249 28 1 0 1.609354 2.298024 0.131243 29 1 0 -1.837647 -0.963868 1.910896 30 1 0 0.773709 -1.153723 1.997973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495495 0.000000 3 C 2.511030 1.399248 0.000000 4 C 3.037661 2.560472 1.491593 0.000000 5 C 2.531499 2.866144 2.504552 1.539190 0.000000 6 C 1.538673 2.511718 2.783993 2.541448 1.538843 7 H 1.110779 2.139717 3.200291 3.615238 2.897829 8 H 3.750504 3.307536 2.136183 1.108983 2.183328 9 H 3.490743 3.925311 3.424391 2.176694 1.105127 10 H 2.179791 3.455651 3.863213 3.499414 2.183074 11 C 3.839197 3.010900 2.983551 4.087166 4.871681 12 C 4.950074 4.062903 3.488535 4.234949 5.282544 13 C 5.645431 4.465150 3.605363 4.331139 5.676711 14 C 5.042421 3.726416 2.654224 3.344117 4.817536 15 C 3.618921 2.256480 1.393525 2.583566 3.842013 16 C 3.574720 2.295529 2.264238 3.662723 4.615905 17 H 4.494786 3.772958 3.988910 5.159311 5.852396 18 H 4.797330 4.127892 3.399380 3.767941 4.719580 19 H 6.487432 5.381434 4.372881 4.807362 6.183188 20 H 5.334404 4.163593 2.861943 3.023534 4.554104 21 H 5.739672 4.316283 3.373736 4.137732 5.614186 22 H 6.227057 4.960092 4.296939 5.226174 6.559525 23 H 5.829323 5.029880 4.570352 5.303923 6.284329 24 H 3.159874 2.744518 2.886397 3.776813 4.251502 25 H 1.108508 2.142905 3.284929 3.966960 3.490720 26 H 2.178505 2.884201 2.962367 2.769736 2.176325 27 H 2.760627 3.129389 2.972429 2.178633 1.106589 28 H 3.865244 3.252842 2.136683 1.109029 2.185216 29 H 4.345642 3.035986 3.162172 4.603937 5.573053 30 H 2.190486 1.086945 2.193418 3.501096 3.864691 6 7 8 9 10 6 C 0.000000 7 H 2.178641 0.000000 8 H 3.010283 4.494755 0.000000 9 H 2.180478 3.850544 2.381181 0.000000 10 H 1.104640 2.437524 3.937504 2.480966 0.000000 11 C 4.316713 4.835442 4.001282 5.590508 5.280169 12 C 5.050705 5.980317 3.782579 5.793293 6.053451 13 C 5.809546 6.552587 3.933929 6.213801 6.887767 14 C 5.249524 5.785610 3.218917 5.439995 6.351131 15 C 4.044624 4.351966 2.823587 4.661991 5.142112 16 C 4.340705 4.365453 3.896229 5.505036 5.374988 17 H 5.128133 5.438862 5.096003 6.588179 6.003875 18 H 4.562356 5.861161 3.101728 5.056867 5.517844 19 H 6.446883 7.414476 4.204860 6.559373 7.501184 20 H 5.253993 6.052639 2.714259 4.997405 6.319901 21 H 6.111053 6.360467 4.162944 6.291695 7.207470 22 H 6.603502 7.086729 4.953937 7.184806 7.682862 23 H 5.932350 6.881752 4.783505 6.740701 6.874318 24 H 3.466730 4.231640 3.695156 4.911647 4.347324 25 H 2.187182 1.767970 4.517767 4.338421 2.582432 26 H 1.107122 3.082493 2.839234 2.537478 1.771125 27 H 2.175993 2.689711 3.058852 1.769535 2.538506 28 H 3.472357 4.225505 1.770124 2.656514 4.326464 29 H 5.296840 4.997028 4.896117 6.507299 6.297987 30 H 3.492134 2.496009 4.276950 4.950631 4.328916 11 12 13 14 15 11 C 0.000000 12 C 1.567406 0.000000 13 C 2.637812 1.551336 0.000000 14 C 3.135841 2.625478 1.562506 0.000000 15 C 2.411580 2.672206 2.417821 1.480951 0.000000 16 C 1.495720 2.437650 2.656035 2.455304 1.426491 17 H 1.103090 2.213853 3.280620 4.000464 3.361439 18 H 2.178500 1.105584 2.172278 2.940811 2.948123 19 H 3.564520 2.175575 1.103537 2.188996 3.312968 20 H 3.895579 3.187958 2.212585 1.104945 2.143310 21 H 3.899838 3.497417 2.203006 1.104600 2.165657 22 H 2.955742 2.173095 1.106001 2.179311 2.966853 23 H 2.191404 1.103314 2.172397 3.552190 3.728001 24 H 1.103509 2.196292 3.452107 3.779471 2.840032 25 H 3.709630 5.001835 5.917040 5.569947 4.146634 26 H 3.795533 4.384756 5.341455 5.060403 3.988667 27 H 5.616436 6.145789 6.405093 5.361055 4.335327 28 H 4.916504 4.943552 4.712722 3.465916 2.984828 29 H 2.213665 3.088751 3.039179 2.904459 2.190106 30 H 3.278967 4.486439 4.755522 4.012496 2.580043 16 17 18 19 20 16 C 0.000000 17 H 2.157890 0.000000 18 H 3.071206 2.982475 0.000000 19 H 3.734837 4.183072 2.444607 0.000000 20 H 3.370000 4.857595 3.139477 2.368686 0.000000 21 H 2.959207 4.612343 3.974167 2.741602 1.770758 22 H 2.837437 3.277704 3.071988 1.772158 3.032708 23 H 3.279249 2.336429 1.773809 2.510859 4.115740 24 H 2.184178 1.766885 2.289680 4.257422 4.335745 25 H 3.727532 4.127378 4.932902 6.799851 5.991506 26 H 4.178770 4.589146 3.785134 5.903935 5.074334 27 H 5.125370 6.562753 5.687359 6.965455 5.116552 28 H 4.259661 5.988938 4.543835 5.101237 2.955365 29 H 1.080484 2.423133 3.924556 4.137022 3.953006 30 H 2.265040 3.816316 4.786706 5.768509 4.638725 21 22 23 24 25 21 H 0.000000 22 H 2.334348 0.000000 23 H 4.297050 2.441169 0.000000 24 H 4.665482 3.962225 2.802454 0.000000 25 H 6.285257 6.405762 5.727200 2.933937 0.000000 26 H 6.033404 6.177223 5.164357 2.835625 2.451546 27 H 6.003592 7.214838 7.182982 5.063404 3.814341 28 H 4.043493 5.563649 6.028773 4.760224 4.876574 29 H 3.036214 2.814226 3.724416 3.059108 4.415016 30 H 4.367253 5.022264 5.381732 3.260058 2.562983 26 27 28 29 30 26 H 0.000000 27 H 3.090883 0.000000 28 H 3.838064 2.385717 0.000000 29 H 5.201395 5.970124 5.068424 0.000000 30 H 3.895814 3.942141 4.012173 2.619697 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.336809 -1.247957 -0.362710 2 6 0 -1.087632 -0.735492 -1.005707 3 6 0 -0.520612 0.471946 -0.583243 4 6 0 -1.256450 1.545174 0.145847 5 6 0 -2.691051 1.108252 0.492437 6 6 0 -2.750162 -0.388541 0.844792 7 1 0 -3.159252 -1.260916 -1.109200 8 1 0 -0.706326 1.809882 1.071663 9 1 0 -3.070604 1.711309 1.337166 10 1 0 -3.767821 -0.664107 1.174434 11 6 0 1.393454 -1.546949 0.494717 12 6 0 2.282951 -0.500978 1.250695 13 6 0 2.958630 0.571833 0.356727 14 6 0 1.992760 1.324549 -0.613808 15 6 0 0.851465 0.402892 -0.816804 16 6 0 1.190946 -0.981389 -0.875068 17 1 0 1.893282 -2.529461 0.454099 18 1 0 1.646592 0.012148 1.995050 19 1 0 3.467779 1.306840 1.003507 20 1 0 1.658509 2.281601 -0.174226 21 1 0 2.516102 1.576074 -1.553483 22 1 0 3.745401 0.082308 -0.247090 23 1 0 3.066576 -1.035405 1.814275 24 1 0 0.452807 -1.698704 1.051390 25 1 0 -2.196345 -2.303596 -0.054996 26 1 0 -2.077739 -0.595562 1.699607 27 1 0 -3.362397 1.315094 -0.362577 28 1 0 -1.276157 2.467369 -0.469876 29 1 0 1.804544 -1.373142 -1.673487 30 1 0 -0.799884 -1.241767 -1.923497 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7397196 0.6669013 0.5985437 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.8765093657 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= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\product opt TS pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 -0.003975 -0.002828 0.004071 Ang= -0.73 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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) = 0.907123978585E-01 A.U. after 16 cycles NFock= 15 Conv=0.55D-08 -V/T= 1.0021 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 0.000442397 -0.000000907 -0.001177334 2 6 0.002383082 -0.002298452 0.002570536 3 6 -0.000919319 0.003910576 -0.000472379 4 6 0.001764707 -0.000442614 -0.000393495 5 6 0.000130886 -0.000649507 -0.001359909 6 6 0.000961957 0.000700760 0.000294001 7 1 -0.000129938 -0.000186765 0.000126322 8 1 -0.000090960 -0.000085047 -0.000122999 9 1 0.000193545 -0.000131859 0.000148835 10 1 -0.000059085 0.000246770 0.000003487 11 6 -0.001606907 -0.000687902 0.000034778 12 6 -0.000021218 -0.000142864 -0.000029581 13 6 -0.000294536 0.000325295 -0.000415339 14 6 -0.000030217 0.000809343 -0.001009073 15 6 -0.000140641 0.004660479 0.001310031 16 6 -0.002114336 -0.005300997 0.001248281 17 1 -0.000086068 0.000112088 0.000100207 18 1 0.000022449 0.000155095 0.000123738 19 1 0.000039243 -0.000073367 -0.000051739 20 1 -0.000071799 -0.000032242 0.000026055 21 1 -0.000163658 -0.000129323 0.000045137 22 1 -0.000044921 0.000016383 -0.000045156 23 1 0.000089823 0.000006449 -0.000031825 24 1 0.000161136 -0.000085929 -0.000372764 25 1 -0.000131455 0.000152579 -0.000540614 26 1 0.000072243 0.000070799 0.000271510 27 1 -0.000178342 -0.000180226 0.000066378 28 1 0.000010820 -0.000183977 -0.000172521 29 1 -0.000408759 -0.000603129 -0.000088433 30 1 0.000219873 0.000048491 -0.000086134 ------------------------------------------------------------------- Cartesian Forces: Max 0.005300997 RMS 0.001091251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005151596 RMS 0.000622564 Search for a saddle point. Step number 36 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 16 17 20 21 22 24 25 26 30 32 33 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03426 0.00028 0.00091 0.00176 0.00252 Eigenvalues --- 0.00727 0.00902 0.01004 0.01317 0.01437 Eigenvalues --- 0.01769 0.02158 0.02431 0.02543 0.02979 Eigenvalues --- 0.02999 0.03052 0.03062 0.03101 0.03112 Eigenvalues --- 0.03215 0.03402 0.03419 0.03703 0.03800 Eigenvalues --- 0.03995 0.04378 0.04436 0.04824 0.05233 Eigenvalues --- 0.05565 0.05641 0.06170 0.06465 0.06522 Eigenvalues --- 0.06582 0.06652 0.06717 0.07041 0.07078 Eigenvalues --- 0.07195 0.07308 0.07628 0.08436 0.09192 Eigenvalues --- 0.09255 0.09568 0.09585 0.11265 0.13788 Eigenvalues --- 0.14102 0.16023 0.16087 0.22648 0.23840 Eigenvalues --- 0.24296 0.24471 0.24998 0.25117 0.25354 Eigenvalues --- 0.25406 0.25415 0.25431 0.25435 0.25459 Eigenvalues --- 0.25466 0.26006 0.26149 0.26672 0.27362 Eigenvalues --- 0.27411 0.27609 0.31088 0.31359 0.33646 Eigenvalues --- 0.34075 0.34238 0.34569 0.34762 0.38365 Eigenvalues --- 0.39082 0.45608 0.45699 0.57783 Eigenvectors required to have negative eigenvalues: R6 D24 D23 D37 A8 1 0.60644 0.26541 0.19466 -0.18247 0.17693 D20 D39 D33 D38 A62 1 0.17541 -0.15513 0.14640 -0.14524 -0.13597 RFO step: Lambda0=2.546511226D-07 Lambda=-5.95959267D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03247419 RMS(Int)= 0.00052359 Iteration 2 RMS(Cart)= 0.00073160 RMS(Int)= 0.00011630 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00011630 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82608 0.00141 0.00000 0.00280 0.00266 2.82874 R2 2.90767 -0.00009 0.00000 -0.00039 -0.00051 2.90716 R3 2.09907 -0.00001 0.00000 -0.00058 -0.00058 2.09849 R4 2.09478 -0.00002 0.00000 0.00145 0.00145 2.09623 R5 2.64420 0.00336 0.00000 0.00868 0.00858 2.65277 R6 4.33792 0.00274 0.00000 0.03054 0.03050 4.36842 R7 2.05403 -0.00015 0.00000 -0.00230 -0.00230 2.05172 R8 2.81870 0.00171 0.00000 0.00461 0.00467 2.82338 R9 2.63338 0.00199 0.00000 0.00106 0.00109 2.63447 R10 2.90865 0.00039 0.00000 -0.00094 -0.00084 2.90780 R11 2.09567 0.00013 0.00000 0.00092 0.00092 2.09660 R12 2.09576 -0.00024 0.00000 -0.00106 -0.00106 2.09470 R13 2.90799 -0.00122 0.00000 -0.00593 -0.00582 2.90217 R14 2.08839 -0.00011 0.00000 -0.00082 -0.00082 2.08757 R15 2.09115 -0.00011 0.00000 0.00069 0.00069 2.09184 R16 2.08747 -0.00015 0.00000 -0.00033 -0.00033 2.08714 R17 2.09216 -0.00026 0.00000 0.00003 0.00003 2.09218 R18 2.96197 0.00058 0.00000 -0.00220 -0.00220 2.95977 R19 2.82650 0.00071 0.00000 0.00088 0.00085 2.82735 R20 2.08454 -0.00003 0.00000 0.00025 0.00025 2.08478 R21 2.08533 0.00035 0.00000 0.00171 0.00171 2.08704 R22 2.93160 0.00036 0.00000 -0.00179 -0.00176 2.92984 R23 2.08925 -0.00003 0.00000 0.00052 0.00052 2.08977 R24 2.08496 -0.00006 0.00000 -0.00007 -0.00007 2.08489 R25 2.95271 0.00073 0.00000 -0.00034 -0.00032 2.95239 R26 2.08538 -0.00003 0.00000 -0.00001 -0.00001 2.08538 R27 2.09004 0.00000 0.00000 -0.00008 -0.00008 2.08996 R28 2.79859 0.00081 0.00000 0.00216 0.00215 2.80074 R29 2.08804 -0.00007 0.00000 -0.00065 -0.00065 2.08739 R30 2.08739 0.00005 0.00000 0.00064 0.00064 2.08803 R31 2.69568 0.00515 0.00000 0.01440 0.01451 2.71019 R32 2.04182 0.00028 0.00000 -0.00032 -0.00032 2.04150 A1 1.95025 0.00105 0.00000 0.01425 0.01340 1.96365 A2 1.91083 -0.00033 0.00000 -0.00186 -0.00167 1.90916 A3 1.91754 -0.00024 0.00000 -0.00669 -0.00639 1.91115 A4 1.91241 -0.00038 0.00000 0.00095 0.00113 1.91354 A5 1.92634 -0.00039 0.00000 -0.00889 -0.00857 1.91777 A6 1.84343 0.00024 0.00000 0.00150 0.00136 1.84478 A7 2.09945 -0.00082 0.00000 0.00225 0.00196 2.10141 A8 2.44643 -0.00034 0.00000 -0.01484 -0.01466 2.43177 A9 2.00928 0.00024 0.00000 0.00277 0.00284 2.01211 A10 1.23768 0.00078 0.00000 -0.00219 -0.00216 1.23552 A11 2.15266 0.00056 0.00000 -0.00191 -0.00181 2.15085 A12 1.30299 -0.00011 0.00000 0.00125 0.00122 1.30421 A13 2.17554 -0.00147 0.00000 -0.01372 -0.01407 2.16147 A14 1.88140 -0.00042 0.00000 0.00459 0.00459 1.88599 A15 2.21844 0.00185 0.00000 0.00832 0.00865 2.22709 A16 1.94510 0.00110 0.00000 0.00673 0.00635 1.95145 A17 1.91250 -0.00032 0.00000 -0.00373 -0.00357 1.90893 A18 1.91314 -0.00035 0.00000 -0.00084 -0.00076 1.91238 A19 1.91997 -0.00043 0.00000 -0.00122 -0.00117 1.91880 A20 1.92250 -0.00024 0.00000 -0.00204 -0.00187 1.92063 A21 1.84816 0.00017 0.00000 0.00073 0.00067 1.84884 A22 1.94279 0.00016 0.00000 -0.00229 -0.00256 1.94022 A23 1.91487 0.00020 0.00000 0.00326 0.00343 1.91830 A24 1.91602 -0.00016 0.00000 -0.00247 -0.00248 1.91354 A25 1.92044 -0.00016 0.00000 0.00227 0.00232 1.92276 A26 1.91285 -0.00007 0.00000 -0.00111 -0.00099 1.91186 A27 1.85484 0.00004 0.00000 0.00045 0.00041 1.85525 A28 1.93186 0.00025 0.00000 0.00578 0.00534 1.93720 A29 1.92020 0.00011 0.00000 -0.00005 0.00016 1.92036 A30 1.91593 -0.00020 0.00000 -0.00342 -0.00338 1.91255 A31 1.92449 -0.00024 0.00000 -0.00008 0.00005 1.92454 A32 1.91276 -0.00003 0.00000 -0.00266 -0.00253 1.91023 A33 1.85718 0.00009 0.00000 0.00014 0.00007 1.85724 A34 1.84025 0.00004 0.00000 0.00863 0.00842 1.84867 A35 1.93371 0.00034 0.00000 -0.00021 -0.00014 1.93357 A36 1.90944 -0.00048 0.00000 -0.00444 -0.00438 1.90506 A37 1.94380 -0.00024 0.00000 -0.00467 -0.00457 1.93923 A38 1.98076 0.00030 0.00000 -0.00012 -0.00010 1.98066 A39 1.85702 0.00005 0.00000 0.00065 0.00061 1.85763 A40 2.01608 0.00080 0.00000 0.00134 0.00120 2.01728 A41 1.88368 -0.00007 0.00000 0.00003 0.00004 1.88372 A42 1.90307 -0.00036 0.00000 -0.00038 -0.00030 1.90277 A43 1.89411 -0.00049 0.00000 -0.00225 -0.00217 1.89194 A44 1.89650 -0.00006 0.00000 0.00091 0.00092 1.89742 A45 1.86472 0.00014 0.00000 0.00026 0.00024 1.86496 A46 2.00627 0.00042 0.00000 -0.00057 -0.00054 2.00573 A47 1.90055 0.00001 0.00000 -0.00048 -0.00047 1.90007 A48 1.89479 -0.00032 0.00000 0.00033 0.00031 1.89510 A49 1.90540 -0.00021 0.00000 -0.00023 -0.00021 1.90519 A50 1.89004 0.00003 0.00000 0.00072 0.00068 1.89072 A51 1.86144 0.00006 0.00000 0.00030 0.00030 1.86174 A52 1.83560 0.00003 0.00000 0.00432 0.00422 1.83982 A53 1.93600 0.00017 0.00000 -0.00031 -0.00023 1.93577 A54 1.92327 -0.00031 0.00000 -0.00331 -0.00334 1.91993 A55 1.93955 -0.00019 0.00000 0.00028 0.00028 1.93983 A56 1.97168 0.00023 0.00000 -0.00235 -0.00230 1.96937 A57 1.85931 0.00006 0.00000 0.00125 0.00124 1.86054 A58 2.35319 0.00016 0.00000 -0.01325 -0.01316 2.34003 A59 1.86424 -0.00037 0.00000 0.00582 0.00574 1.86999 A60 2.01100 0.00006 0.00000 0.00311 0.00300 2.01400 A61 1.79981 0.00068 0.00000 0.00558 0.00552 1.80532 A62 1.22616 -0.00001 0.00000 -0.00531 -0.00529 1.22087 A63 2.16577 0.00011 0.00000 0.00232 0.00236 2.16812 A64 1.94094 -0.00018 0.00000 0.00497 0.00482 1.94575 A65 2.05189 -0.00062 0.00000 -0.00580 -0.00574 2.04615 A66 2.11434 0.00037 0.00000 0.00020 0.00027 2.11461 D1 -0.11375 0.00032 0.00000 0.06438 0.06446 -0.04929 D2 1.56638 0.00037 0.00000 0.05281 0.05280 1.61918 D3 -3.03989 0.00028 0.00000 0.04948 0.04959 -2.99030 D4 2.00817 0.00030 0.00000 0.07372 0.07369 2.08185 D5 -2.59489 0.00036 0.00000 0.06214 0.06202 -2.53287 D6 -0.91798 0.00027 0.00000 0.05882 0.05881 -0.85916 D7 -2.25804 0.00026 0.00000 0.07068 0.07079 -2.18725 D8 -0.57791 0.00032 0.00000 0.05910 0.05912 -0.51879 D9 1.09901 0.00023 0.00000 0.05578 0.05591 1.15492 D10 0.81706 -0.00001 0.00000 -0.05546 -0.05552 0.76154 D11 2.94838 -0.00007 0.00000 -0.05174 -0.05176 2.89662 D12 -1.29670 -0.00001 0.00000 -0.05362 -0.05358 -1.35028 D13 -1.30395 -0.00003 0.00000 -0.06319 -0.06317 -1.36712 D14 0.82738 -0.00008 0.00000 -0.05947 -0.05942 0.76796 D15 2.86548 -0.00002 0.00000 -0.06135 -0.06123 2.80425 D16 2.95633 0.00013 0.00000 -0.06044 -0.06056 2.89577 D17 -1.19553 0.00007 0.00000 -0.05672 -0.05681 -1.25234 D18 0.84257 0.00013 0.00000 -0.05861 -0.05862 0.78395 D19 -0.36936 0.00024 0.00000 -0.01697 -0.01683 -0.38619 D20 2.64629 0.00005 0.00000 -0.02257 -0.02238 2.62391 D21 -2.77172 0.00036 0.00000 0.00110 0.00106 -2.77066 D22 0.24394 0.00017 0.00000 -0.00450 -0.00449 0.23945 D23 2.53842 0.00021 0.00000 -0.00015 -0.00009 2.53833 D24 -0.72911 0.00002 0.00000 -0.00574 -0.00564 -0.73475 D25 -0.35649 0.00012 0.00000 0.01006 0.01010 -0.34639 D26 -2.24350 0.00052 0.00000 0.00710 0.00730 -2.23620 D27 2.03482 0.00009 0.00000 0.01013 0.01024 2.04506 D28 1.64600 -0.00032 0.00000 0.00851 0.00832 1.65433 D29 -0.24101 0.00008 0.00000 0.00555 0.00552 -0.23549 D30 -2.24587 -0.00035 0.00000 0.00858 0.00846 -2.23741 D31 -2.29379 -0.00007 0.00000 0.00670 0.00664 -2.28715 D32 2.10238 0.00032 0.00000 0.00375 0.00384 2.10622 D33 0.09752 -0.00010 0.00000 0.00677 0.00678 0.10430 D34 0.09072 -0.00005 0.00000 -0.03642 -0.03633 0.05438 D35 2.21992 -0.00008 0.00000 -0.03605 -0.03605 2.18387 D36 -2.04212 -0.00025 0.00000 -0.03776 -0.03769 -2.07981 D37 -2.90035 0.00041 0.00000 -0.02899 -0.02887 -2.92922 D38 -0.77114 0.00038 0.00000 -0.02861 -0.02859 -0.79973 D39 1.25000 0.00022 0.00000 -0.03033 -0.03023 1.21977 D40 3.12955 0.00066 0.00000 0.01890 0.01895 -3.13469 D41 -0.39380 0.00018 0.00000 0.00639 0.00641 -0.38739 D42 -0.14198 0.00015 0.00000 0.01106 0.01100 -0.13098 D43 2.61786 -0.00033 0.00000 -0.00145 -0.00154 2.61632 D44 0.62758 -0.00001 0.00000 0.03942 0.03945 0.66703 D45 2.75746 0.00003 0.00000 0.04300 0.04302 2.80048 D46 -1.49351 0.00009 0.00000 0.04400 0.04406 -1.44945 D47 -1.49730 -0.00005 0.00000 0.04047 0.04052 -1.45678 D48 0.63258 -0.00001 0.00000 0.04404 0.04409 0.67667 D49 2.66480 0.00005 0.00000 0.04505 0.04513 2.70993 D50 2.75501 0.00013 0.00000 0.04150 0.04149 2.79650 D51 -1.39829 0.00017 0.00000 0.04508 0.04505 -1.35324 D52 0.63392 0.00023 0.00000 0.04608 0.04610 0.68002 D53 -1.09790 0.00024 0.00000 0.00761 0.00782 -1.09009 D54 3.05647 0.00009 0.00000 0.00386 0.00398 3.06045 D55 1.01773 0.00014 0.00000 0.00532 0.00537 1.02310 D56 3.05863 0.00000 0.00000 0.00347 0.00361 3.06223 D57 0.92981 -0.00015 0.00000 -0.00029 -0.00023 0.92958 D58 -1.10893 -0.00011 0.00000 0.00117 0.00116 -1.10777 D59 1.02503 0.00009 0.00000 0.00225 0.00235 1.02738 D60 -1.10378 -0.00006 0.00000 -0.00151 -0.00149 -1.10527 D61 3.14066 -0.00001 0.00000 -0.00005 -0.00010 3.14057 D62 -0.24036 0.00026 0.00000 -0.02856 -0.02864 -0.26900 D63 1.88245 0.00012 0.00000 -0.03055 -0.03062 1.85183 D64 -2.38129 0.00005 0.00000 -0.03043 -0.03048 -2.41177 D65 1.86477 0.00018 0.00000 -0.02906 -0.02911 1.83567 D66 -2.29561 0.00004 0.00000 -0.03105 -0.03108 -2.32669 D67 -0.27617 -0.00003 0.00000 -0.03093 -0.03094 -0.30711 D68 -2.37645 0.00015 0.00000 -0.03108 -0.03109 -2.40753 D69 -0.25364 0.00000 0.00000 -0.03307 -0.03306 -0.28670 D70 1.76580 -0.00006 0.00000 -0.03295 -0.03292 1.73288 D71 -2.08148 0.00053 0.00000 0.03932 0.03935 -2.04214 D72 -0.79621 0.00072 0.00000 0.03610 0.03612 -0.76009 D73 1.75069 0.00023 0.00000 0.03546 0.03546 1.78615 D74 2.10320 0.00023 0.00000 0.03683 0.03686 2.14006 D75 -2.89472 0.00042 0.00000 0.03361 0.03363 -2.86108 D76 -0.34781 -0.00007 0.00000 0.03297 0.03297 -0.31484 D77 0.00807 0.00013 0.00000 0.03947 0.03946 0.04754 D78 1.29334 0.00032 0.00000 0.03626 0.03623 1.32958 D79 -2.44294 -0.00017 0.00000 0.03561 0.03557 -2.40737 D80 0.89693 0.00013 0.00000 0.00611 0.00603 0.90296 D81 3.04061 0.00014 0.00000 0.00504 0.00502 3.04563 D82 -1.22236 0.00004 0.00000 0.00531 0.00529 -1.21707 D83 -1.22027 0.00005 0.00000 0.00687 0.00682 -1.21345 D84 0.92342 0.00006 0.00000 0.00579 0.00580 0.92922 D85 2.94363 -0.00004 0.00000 0.00607 0.00607 2.94971 D86 3.04135 0.00017 0.00000 0.00729 0.00722 3.04857 D87 -1.09816 0.00019 0.00000 0.00621 0.00620 -1.09196 D88 0.92206 0.00009 0.00000 0.00649 0.00647 0.92853 D89 -0.42438 0.00034 0.00000 0.01409 0.01413 -0.41026 D90 1.67408 0.00022 0.00000 0.01684 0.01688 1.69096 D91 -2.55443 0.00021 0.00000 0.01613 0.01618 -2.53825 D92 -2.56546 0.00020 0.00000 0.01530 0.01529 -2.55017 D93 -0.46700 0.00008 0.00000 0.01806 0.01805 -0.44895 D94 1.58768 0.00007 0.00000 0.01734 0.01735 1.60502 D95 1.69749 0.00023 0.00000 0.01468 0.01467 1.71216 D96 -2.48723 0.00011 0.00000 0.01743 0.01743 -2.46981 D97 -0.43256 0.00010 0.00000 0.01671 0.01673 -0.41583 D98 2.09717 -0.00002 0.00000 -0.02253 -0.02244 2.07473 D99 -0.63921 0.00056 0.00000 -0.00929 -0.00919 -0.64841 D100 0.00105 -0.00014 0.00000 -0.02491 -0.02488 -0.02382 D101 -2.73534 0.00044 0.00000 -0.01167 -0.01163 -2.74696 D102 -2.08766 -0.00025 0.00000 -0.02510 -0.02508 -2.11275 D103 1.45913 0.00033 0.00000 -0.01186 -0.01183 1.44730 D104 0.23887 0.00008 0.00000 -0.00456 -0.00456 0.23431 D105 -1.45164 -0.00073 0.00000 -0.00739 -0.00736 -1.45900 D106 2.30904 0.00018 0.00000 -0.00446 -0.00442 2.30462 D107 3.08408 -0.00024 0.00000 -0.01854 -0.01865 3.06543 D108 1.39356 -0.00106 0.00000 -0.02137 -0.02145 1.37211 D109 -1.12895 -0.00015 0.00000 -0.01845 -0.01851 -1.14745 Item Value Threshold Converged? Maximum Force 0.005152 0.000450 NO RMS Force 0.000623 0.000300 NO Maximum Displacement 0.159183 0.001800 NO RMS Displacement 0.032401 0.001200 NO Predicted change in Energy=-3.330382D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.174504 -1.522369 0.326870 2 6 0 1.068164 -0.780968 1.010288 3 6 0 0.614246 0.445760 0.500668 4 6 0 1.425796 1.327583 -0.391527 5 6 0 2.782483 0.692187 -0.742820 6 6 0 2.646187 -0.822141 -0.959161 7 1 0 3.029955 -1.634530 1.025994 8 1 0 0.854904 1.537840 -1.319320 9 1 0 3.198781 1.170195 -1.647560 10 1 0 3.609044 -1.249387 -1.291139 11 6 0 -1.633443 -1.417042 -0.208948 12 6 0 -2.401343 -0.339668 -1.047227 13 6 0 -2.871951 0.910493 -0.260224 14 6 0 -1.759356 1.618184 0.577754 15 6 0 -0.734077 0.577960 0.829404 16 6 0 -1.242459 -0.741752 1.067627 17 1 0 -2.275661 -2.292775 -0.014675 18 1 0 -1.735840 -0.007005 -1.865371 19 1 0 -3.307617 1.635323 -0.969169 20 1 0 -1.332110 2.472946 0.023695 21 1 0 -2.190793 2.029058 1.508309 22 1 0 -3.685536 0.609431 0.425767 23 1 0 -3.279293 -0.811101 -1.520695 24 1 0 -0.771977 -1.784959 -0.793967 25 1 0 1.840149 -2.554043 0.093743 26 1 0 1.921261 -1.014389 -1.773578 27 1 0 3.506243 0.886145 0.071977 28 1 0 1.581692 2.309377 0.098863 29 1 0 -1.832328 -0.963571 1.945082 30 1 0 0.800148 -1.152095 1.994784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496904 0.000000 3 C 2.517566 1.403786 0.000000 4 C 3.032966 2.557142 1.494067 0.000000 5 C 2.533404 2.860500 2.511621 1.538744 0.000000 6 C 1.538402 2.524001 2.804899 2.536311 1.535764 7 H 1.110474 2.139495 3.230979 3.654697 2.933183 8 H 3.717010 3.293847 2.136097 1.109471 2.182439 9 H 3.492480 3.925649 3.437951 2.178501 1.104695 10 H 2.179536 3.460065 3.879807 3.495232 2.180268 11 C 3.846901 3.031469 3.004279 4.114030 4.922831 12 C 4.921920 4.057782 3.479462 4.225714 5.294284 13 C 5.632956 4.472108 3.598403 4.319934 5.679188 14 C 5.039967 3.733349 2.648492 3.342028 4.819719 15 C 3.622674 2.264394 1.394102 2.591844 3.853716 16 C 3.582417 2.311667 2.275737 3.678432 4.640480 17 H 4.529255 3.810155 4.014564 5.191319 5.918194 18 H 4.732128 4.090339 3.365419 3.734873 4.707890 19 H 6.457893 5.376260 4.353906 4.778448 6.166851 20 H 5.324547 4.162048 2.850490 3.015014 4.548464 21 H 5.750152 4.331868 3.374970 4.145017 5.620345 22 H 6.236538 4.987238 4.303548 5.225842 6.573257 23 H 5.802008 5.030623 4.563470 5.290260 6.293655 24 H 3.163381 2.765765 2.928106 3.831459 4.332788 25 H 1.109276 2.140049 3.266075 3.933725 3.482218 26 H 2.175789 2.920987 3.002086 2.764124 2.171766 27 H 2.763954 3.099020 2.956579 2.176687 1.106952 28 H 3.884030 3.262612 2.137865 1.108470 2.183032 29 H 4.357242 3.052874 3.171478 4.617846 5.591317 30 H 2.192691 1.085726 2.195469 3.497816 3.850390 6 7 8 9 10 6 C 0.000000 7 H 2.179013 0.000000 8 H 2.984614 4.505029 0.000000 9 H 2.179141 3.878515 2.395134 0.000000 10 H 1.104464 2.419253 3.918509 2.479864 0.000000 11 C 4.385425 4.829044 4.019468 5.666902 5.355643 12 C 5.071301 5.955998 3.768583 5.831078 6.083735 13 C 5.825837 6.554693 3.924881 6.232650 6.908774 14 C 5.265558 5.806770 3.231052 5.453058 6.366745 15 C 4.072522 4.370550 2.839585 4.685452 5.167068 16 C 4.385875 4.364895 3.910625 5.545484 5.418353 17 H 5.222969 5.446637 5.116263 6.680419 6.111283 18 H 4.548386 5.807033 3.065399 5.077767 5.517339 19 H 6.441041 7.405230 4.178359 6.558184 7.501027 20 H 5.258370 6.074832 2.731509 5.001922 6.324520 21 H 6.133035 6.396149 4.184860 6.304337 7.226563 22 H 6.637630 7.105875 4.952056 7.211585 7.721001 23 H 5.952038 6.853486 4.759166 6.775476 6.906082 24 H 3.555017 4.217769 3.736807 5.022795 4.441549 25 H 2.181236 1.769248 4.439703 4.329892 2.597887 26 H 1.107136 3.074310 2.803095 2.533839 1.771039 27 H 2.172829 2.736933 3.064313 1.769753 2.535577 28 H 3.472602 4.302492 1.770518 2.638694 4.325165 29 H 5.339637 4.993667 4.912697 6.540037 6.337455 30 H 3.498932 2.478576 4.268728 4.940966 4.323963 11 12 13 14 15 11 C 0.000000 12 C 1.566243 0.000000 13 C 2.637035 1.550403 0.000000 14 C 3.138049 2.624100 1.562338 0.000000 15 C 2.422203 2.672744 2.422472 1.482090 0.000000 16 C 1.496171 2.444850 2.673639 2.465047 1.434170 17 H 1.103220 2.212823 3.267535 3.989129 3.366017 18 H 2.177711 1.105857 2.170034 2.934392 2.933858 19 H 3.563387 2.174400 1.103533 2.188693 3.313003 20 H 3.908572 3.193890 2.212008 1.104599 2.144244 21 H 3.890400 3.490839 2.200652 1.104938 2.165322 22 H 2.953056 2.172476 1.105958 2.179645 2.979097 23 H 2.190130 1.103275 2.172234 3.551778 3.732369 24 H 1.104416 2.192679 3.458357 3.799727 2.867082 25 H 3.667455 4.918894 5.859367 5.531563 4.120350 26 H 3.904628 4.434833 5.382406 5.099623 4.044986 27 H 5.639145 6.136352 6.386886 5.340246 4.318448 28 H 4.931332 4.918896 4.681961 3.445242 2.982328 29 H 2.210212 3.109171 3.075111 2.922391 2.197092 30 H 3.293781 4.490369 4.777410 4.029080 2.589411 16 17 18 19 20 16 C 0.000000 17 H 2.155124 0.000000 18 H 3.063618 2.990188 0.000000 19 H 3.750187 4.172043 2.443544 0.000000 20 H 3.381141 4.858380 3.143521 2.364322 0.000000 21 H 2.961575 4.583113 3.966643 2.745946 1.771568 22 H 2.864665 3.256460 3.070932 1.772321 3.028690 23 H 3.294376 2.338959 1.774153 2.507982 4.118450 24 H 2.185216 1.768118 2.288680 4.261279 4.371736 25 H 3.706119 4.125519 4.807621 6.721611 5.944641 26 H 4.260974 4.726751 3.794422 5.916859 5.096677 27 H 5.117767 6.598747 5.659547 6.933537 5.092144 28 H 4.268925 6.005986 4.497762 5.049791 2.919358 29 H 1.080313 2.409144 3.929870 4.174157 3.968828 30 H 2.280404 3.847035 4.758494 5.781734 4.644636 21 22 23 24 25 21 H 0.000000 22 H 2.328410 0.000000 23 H 4.292575 2.443698 0.000000 24 H 4.675494 3.963544 2.786246 0.000000 25 H 6.265326 6.375813 5.643841 2.864039 0.000000 26 H 6.078021 6.237795 5.210666 2.967650 2.421570 27 H 5.985443 7.205791 7.173615 5.117404 3.822465 28 H 4.036925 5.544400 5.999127 4.806297 4.870285 29 H 3.045504 2.866537 3.758798 3.049822 4.409551 30 H 4.393418 5.068150 5.395990 3.263316 2.580895 26 27 28 29 30 26 H 0.000000 27 H 3.087113 0.000000 28 H 3.829981 2.393785 0.000000 29 H 5.283980 5.952337 5.077031 0.000000 30 H 3.934007 3.895454 4.023322 2.639686 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.320770 -1.266980 -0.325167 2 6 0 -1.089743 -0.745208 -0.998256 3 6 0 -0.515854 0.468373 -0.587783 4 6 0 -1.261909 1.536162 0.143971 5 6 0 -2.707096 1.111185 0.457916 6 6 0 -2.777386 -0.374234 0.841532 7 1 0 -3.139300 -1.354750 -1.070457 8 1 0 -0.726612 1.780575 1.084527 9 1 0 -3.113808 1.734912 1.273943 10 1 0 -3.805088 -0.643097 1.143828 11 6 0 1.429970 -1.556867 0.478924 12 6 0 2.275736 -0.490827 1.254396 13 6 0 2.948191 0.596906 0.377816 14 6 0 1.987512 1.332758 -0.610374 15 6 0 0.855866 0.400575 -0.827175 16 6 0 1.206360 -0.988819 -0.887036 17 1 0 1.966592 -2.519330 0.426029 18 1 0 1.609148 0.009468 1.981228 19 1 0 3.428207 1.340206 1.037266 20 1 0 1.639124 2.289658 -0.182463 21 1 0 2.523507 1.581054 -1.544154 22 1 0 3.757335 0.125085 -0.210243 23 1 0 3.056294 -1.006953 1.838827 24 1 0 0.494744 -1.750631 1.033488 25 1 0 -2.134788 -2.298065 0.039205 26 1 0 -2.133718 -0.558072 1.723373 27 1 0 -3.349372 1.296528 -0.424395 28 1 0 -1.261846 2.467587 -0.456989 29 1 0 1.815739 -1.377476 -1.689955 30 1 0 -0.811421 -1.254854 -1.915643 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7328436 0.6649223 0.5953968 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.4065130163 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= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\product opt TS pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003019 0.001330 -0.002341 Ang= 0.46 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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) = 0.904004559633E-01 A.U. after 15 cycles NFock= 14 Conv=0.70D-08 -V/T= 1.0021 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 0.000046459 0.000108894 0.000275505 2 6 -0.000070983 0.000479648 -0.000572462 3 6 0.000353585 -0.000719097 -0.000157090 4 6 -0.000197300 0.000033185 0.000083294 5 6 -0.000060581 0.000115436 0.000175442 6 6 -0.000244922 -0.000030086 -0.000011599 7 1 0.000007729 -0.000139609 -0.000002013 8 1 -0.000001957 -0.000045766 -0.000013118 9 1 0.000020644 0.000060113 0.000014185 10 1 0.000040907 0.000007842 0.000027295 11 6 0.000290771 0.000053840 0.000004068 12 6 0.000039980 0.000005799 0.000028595 13 6 -0.000015736 -0.000053755 0.000055404 14 6 0.000045030 -0.000068249 0.000061055 15 6 -0.000164604 -0.000344599 0.000088571 16 6 0.000020385 0.000545150 -0.000122965 17 1 -0.000079145 0.000068663 0.000053938 18 1 0.000035309 0.000036495 0.000036286 19 1 0.000000126 0.000000848 -0.000009189 20 1 -0.000001256 0.000022657 0.000022212 21 1 -0.000000512 -0.000006214 0.000010151 22 1 0.000006728 0.000010715 0.000013186 23 1 0.000034720 -0.000016573 -0.000066021 24 1 -0.000004244 -0.000127005 0.000028569 25 1 -0.000115210 -0.000005390 -0.000039995 26 1 0.000009870 -0.000073128 -0.000042125 27 1 0.000003421 -0.000021255 0.000032063 28 1 -0.000041165 0.000059523 -0.000033659 29 1 0.000028391 0.000018912 0.000030195 30 1 0.000013559 0.000023005 0.000030222 ------------------------------------------------------------------- Cartesian Forces: Max 0.000719097 RMS 0.000154655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000561410 RMS 0.000081140 Search for a saddle point. Step number 37 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 20 21 22 23 24 25 26 30 31 32 33 35 36 37 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03547 -0.00001 0.00115 0.00163 0.00258 Eigenvalues --- 0.00726 0.00873 0.01012 0.01307 0.01438 Eigenvalues --- 0.01767 0.02159 0.02432 0.02533 0.02985 Eigenvalues --- 0.02999 0.03052 0.03062 0.03102 0.03112 Eigenvalues --- 0.03226 0.03402 0.03420 0.03715 0.03814 Eigenvalues --- 0.04002 0.04379 0.04442 0.04830 0.05253 Eigenvalues --- 0.05578 0.05658 0.06198 0.06467 0.06521 Eigenvalues --- 0.06580 0.06652 0.06716 0.07042 0.07078 Eigenvalues --- 0.07196 0.07308 0.07635 0.08441 0.09197 Eigenvalues --- 0.09268 0.09569 0.09588 0.11277 0.13793 Eigenvalues --- 0.14155 0.16063 0.16136 0.22749 0.23855 Eigenvalues --- 0.24301 0.24480 0.25017 0.25142 0.25376 Eigenvalues --- 0.25406 0.25426 0.25431 0.25451 0.25459 Eigenvalues --- 0.25466 0.26013 0.26150 0.26680 0.27387 Eigenvalues --- 0.27415 0.27635 0.31093 0.31370 0.33731 Eigenvalues --- 0.34132 0.34269 0.34584 0.34783 0.38388 Eigenvalues --- 0.39113 0.45632 0.45733 0.57898 Eigenvectors required to have negative eigenvalues: R6 D24 D23 D37 A8 1 0.61124 0.25992 0.18888 -0.18747 0.17908 D20 D39 D38 D33 A62 1 0.17742 -0.15916 -0.15001 0.14565 -0.13675 RFO step: Lambda0=5.951294348D-07 Lambda=-2.58347674D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08460172 RMS(Int)= 0.00393150 Iteration 2 RMS(Cart)= 0.00507171 RMS(Int)= 0.00081216 Iteration 3 RMS(Cart)= 0.00001136 RMS(Int)= 0.00081211 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00081211 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82874 -0.00027 0.00000 -0.00371 -0.00432 2.82442 R2 2.90716 -0.00004 0.00000 0.00502 0.00484 2.91199 R3 2.09849 0.00002 0.00000 -0.00323 -0.00323 2.09526 R4 2.09623 0.00005 0.00000 0.00525 0.00525 2.10148 R5 2.65277 -0.00051 0.00000 -0.00642 -0.00737 2.64540 R6 4.36842 -0.00015 0.00000 -0.03408 -0.03437 4.33405 R7 2.05172 0.00002 0.00000 0.00286 0.00286 2.05458 R8 2.82338 -0.00026 0.00000 -0.00760 -0.00758 2.81580 R9 2.63447 -0.00003 0.00000 -0.00303 -0.00263 2.63184 R10 2.90780 -0.00012 0.00000 -0.00268 -0.00238 2.90543 R11 2.09660 0.00000 0.00000 0.00016 0.00016 2.09675 R12 2.09470 0.00003 0.00000 -0.00093 -0.00093 2.09377 R13 2.90217 0.00014 0.00000 0.00534 0.00606 2.90824 R14 2.08757 0.00002 0.00000 -0.00012 -0.00012 2.08745 R15 2.09184 0.00002 0.00000 0.00057 0.00057 2.09241 R16 2.08714 0.00002 0.00000 0.00215 0.00215 2.08929 R17 2.09218 0.00004 0.00000 -0.00056 -0.00056 2.09163 R18 2.95977 -0.00007 0.00000 -0.00184 -0.00183 2.95794 R19 2.82735 -0.00016 0.00000 -0.00012 -0.00024 2.82712 R20 2.08478 0.00000 0.00000 0.00207 0.00207 2.08686 R21 2.08704 0.00002 0.00000 -0.00083 -0.00083 2.08622 R22 2.92984 0.00000 0.00000 0.00136 0.00151 2.93134 R23 2.08977 0.00001 0.00000 0.00039 0.00039 2.09016 R24 2.08489 0.00001 0.00000 0.00053 0.00053 2.08542 R25 2.95239 -0.00007 0.00000 0.00257 0.00261 2.95501 R26 2.08538 0.00001 0.00000 0.00072 0.00072 2.08610 R27 2.08996 0.00000 0.00000 -0.00135 -0.00135 2.08860 R28 2.80074 -0.00011 0.00000 -0.00398 -0.00406 2.79668 R29 2.08739 0.00001 0.00000 -0.00089 -0.00089 2.08650 R30 2.08803 0.00001 0.00000 0.00028 0.00028 2.08831 R31 2.71019 -0.00056 0.00000 -0.01209 -0.01138 2.69881 R32 2.04150 0.00001 0.00000 -0.00033 -0.00033 2.04116 A1 1.96365 -0.00015 0.00000 0.01102 0.00540 1.96905 A2 1.90916 0.00007 0.00000 0.01310 0.01483 1.92399 A3 1.91115 0.00001 0.00000 -0.01797 -0.01637 1.89478 A4 1.91354 0.00007 0.00000 0.00200 0.00325 1.91679 A5 1.91777 0.00004 0.00000 -0.00707 -0.00517 1.91261 A6 1.84478 -0.00003 0.00000 -0.00184 -0.00261 1.84217 A7 2.10141 0.00009 0.00000 0.00856 0.00725 2.10866 A8 2.43177 0.00001 0.00000 -0.00550 -0.00477 2.42701 A9 2.01211 -0.00003 0.00000 -0.00482 -0.00421 2.00791 A10 1.23552 -0.00007 0.00000 0.00157 0.00194 1.23746 A11 2.15085 -0.00006 0.00000 -0.00523 -0.00465 2.14620 A12 1.30421 0.00000 0.00000 0.00512 0.00494 1.30915 A13 2.16147 0.00023 0.00000 0.00745 0.00412 2.16559 A14 1.88599 0.00007 0.00000 -0.00341 -0.00342 1.88257 A15 2.22709 -0.00029 0.00000 -0.00115 0.00191 2.22901 A16 1.95145 -0.00016 0.00000 -0.02233 -0.02610 1.92535 A17 1.90893 0.00005 0.00000 0.00201 0.00294 1.91187 A18 1.91238 0.00004 0.00000 0.01002 0.01142 1.92379 A19 1.91880 0.00006 0.00000 0.00193 0.00274 1.92154 A20 1.92063 0.00004 0.00000 0.00941 0.01067 1.93130 A21 1.84884 -0.00003 0.00000 0.00029 -0.00026 1.84857 A22 1.94022 -0.00007 0.00000 -0.00314 -0.00510 1.93512 A23 1.91830 -0.00002 0.00000 0.00037 0.00149 1.91980 A24 1.91354 0.00005 0.00000 0.00183 0.00187 1.91541 A25 1.92276 0.00005 0.00000 0.00117 0.00191 1.92467 A26 1.91186 0.00002 0.00000 -0.00167 -0.00123 1.91063 A27 1.85525 -0.00001 0.00000 0.00167 0.00136 1.85660 A28 1.93720 0.00000 0.00000 0.01911 0.01556 1.95276 A29 1.92036 -0.00004 0.00000 -0.01069 -0.00904 1.91133 A30 1.91255 0.00002 0.00000 0.00128 0.00169 1.91423 A31 1.92454 0.00002 0.00000 -0.00982 -0.00883 1.91571 A32 1.91023 0.00001 0.00000 0.00155 0.00261 1.91285 A33 1.85724 -0.00001 0.00000 -0.00230 -0.00286 1.85438 A34 1.84867 -0.00004 0.00000 0.00300 0.00233 1.85101 A35 1.93357 -0.00002 0.00000 -0.00703 -0.00672 1.92685 A36 1.90506 0.00007 0.00000 0.00798 0.00804 1.91310 A37 1.93923 0.00002 0.00000 -0.00707 -0.00694 1.93228 A38 1.98066 -0.00002 0.00000 0.00445 0.00463 1.98528 A39 1.85763 -0.00001 0.00000 -0.00139 -0.00146 1.85616 A40 2.01728 -0.00006 0.00000 0.00069 0.00056 2.01784 A41 1.88372 0.00001 0.00000 0.00160 0.00151 1.88523 A42 1.90277 0.00002 0.00000 -0.00163 -0.00146 1.90131 A43 1.89194 0.00003 0.00000 -0.00029 -0.00028 1.89166 A44 1.89742 0.00002 0.00000 0.00050 0.00057 1.89799 A45 1.86496 -0.00001 0.00000 -0.00100 -0.00102 1.86393 A46 2.00573 -0.00006 0.00000 0.00199 0.00146 2.00719 A47 1.90007 0.00000 0.00000 -0.00385 -0.00382 1.89625 A48 1.89510 0.00004 0.00000 0.00279 0.00307 1.89817 A49 1.90519 0.00002 0.00000 -0.00386 -0.00357 1.90162 A50 1.89072 0.00001 0.00000 0.00186 0.00187 1.89259 A51 1.86174 -0.00001 0.00000 0.00112 0.00105 1.86279 A52 1.83982 -0.00006 0.00000 -0.00825 -0.00908 1.83073 A53 1.93577 -0.00001 0.00000 0.00173 0.00194 1.93771 A54 1.91993 0.00006 0.00000 0.00139 0.00165 1.92158 A55 1.93983 0.00003 0.00000 0.00871 0.00911 1.94893 A56 1.96937 0.00000 0.00000 -0.00289 -0.00280 1.96657 A57 1.86054 -0.00002 0.00000 -0.00055 -0.00068 1.85987 A58 2.34003 -0.00005 0.00000 0.00498 0.00569 2.34571 A59 1.86999 0.00002 0.00000 -0.00839 -0.00867 1.86131 A60 2.01400 0.00004 0.00000 -0.00045 -0.00097 2.01303 A61 1.80532 -0.00016 0.00000 -0.02019 -0.02002 1.78531 A62 1.22087 -0.00002 0.00000 0.00688 0.00674 1.22762 A63 2.16812 0.00005 0.00000 -0.00062 -0.00059 2.16753 A64 1.94575 0.00003 0.00000 -0.00014 -0.00066 1.94509 A65 2.04615 0.00008 0.00000 0.00893 0.00876 2.05490 A66 2.11461 -0.00004 0.00000 0.00044 0.00090 2.11552 D1 -0.04929 0.00000 0.00000 0.15614 0.15654 0.10725 D2 1.61918 0.00000 0.00000 0.16543 0.16530 1.78447 D3 -2.99030 -0.00002 0.00000 0.16470 0.16547 -2.82483 D4 2.08185 0.00003 0.00000 0.17543 0.17525 2.25710 D5 -2.53287 0.00003 0.00000 0.18472 0.18401 -2.34886 D6 -0.85916 0.00002 0.00000 0.18399 0.18418 -0.67498 D7 -2.18725 0.00004 0.00000 0.17054 0.17111 -2.01614 D8 -0.51879 0.00004 0.00000 0.17982 0.17987 -0.33892 D9 1.15492 0.00002 0.00000 0.17909 0.18005 1.33496 D10 0.76154 0.00000 0.00000 -0.15018 -0.15022 0.61132 D11 2.89662 0.00000 0.00000 -0.15705 -0.15719 2.73943 D12 -1.35028 -0.00002 0.00000 -0.16529 -0.16489 -1.51517 D13 -1.36712 -0.00003 0.00000 -0.17582 -0.17541 -1.54253 D14 0.76796 -0.00004 0.00000 -0.18269 -0.18238 0.58558 D15 2.80425 -0.00006 0.00000 -0.19094 -0.19008 2.61417 D16 2.89577 -0.00006 0.00000 -0.17072 -0.17117 2.72460 D17 -1.25234 -0.00006 0.00000 -0.17758 -0.17814 -1.43048 D18 0.78395 -0.00008 0.00000 -0.18583 -0.18584 0.59811 D19 -0.38619 -0.00006 0.00000 -0.02056 -0.01958 -0.40577 D20 2.62391 -0.00003 0.00000 0.00108 0.00209 2.62600 D21 -2.77066 -0.00005 0.00000 -0.01589 -0.01583 -2.78649 D22 0.23945 -0.00002 0.00000 0.00575 0.00583 0.24528 D23 2.53833 -0.00003 0.00000 -0.02959 -0.02902 2.50930 D24 -0.73475 -0.00001 0.00000 -0.00795 -0.00736 -0.74211 D25 -0.34639 0.00000 0.00000 -0.01333 -0.01257 -0.35896 D26 -2.23620 -0.00008 0.00000 -0.02024 -0.01877 -2.25497 D27 2.04506 -0.00001 0.00000 -0.02483 -0.02384 2.02123 D28 1.65433 0.00006 0.00000 0.00080 0.00000 1.65433 D29 -0.23549 -0.00002 0.00000 -0.00611 -0.00620 -0.24169 D30 -2.23741 0.00005 0.00000 -0.01070 -0.01126 -2.24867 D31 -2.28715 0.00003 0.00000 -0.01087 -0.01096 -2.29811 D32 2.10622 -0.00005 0.00000 -0.01778 -0.01716 2.08906 D33 0.10430 0.00002 0.00000 -0.02237 -0.02222 0.08207 D34 0.05438 -0.00003 0.00000 -0.12429 -0.12413 -0.06975 D35 2.18387 -0.00002 0.00000 -0.13529 -0.13577 2.04810 D36 -2.07981 0.00000 0.00000 -0.12819 -0.12790 -2.20772 D37 -2.92922 -0.00009 0.00000 -0.15033 -0.14987 -3.07909 D38 -0.79973 -0.00009 0.00000 -0.16133 -0.16151 -0.96124 D39 1.21977 -0.00007 0.00000 -0.15423 -0.15364 1.06613 D40 -3.13469 -0.00006 0.00000 0.00589 0.00622 -3.12846 D41 -0.38739 -0.00002 0.00000 -0.00742 -0.00740 -0.39479 D42 -0.13098 0.00002 0.00000 0.02941 0.02910 -0.10188 D43 2.61632 0.00005 0.00000 0.01611 0.01548 2.63180 D44 0.66703 0.00003 0.00000 0.12069 0.12003 0.78706 D45 2.80048 0.00003 0.00000 0.12031 0.12004 2.92052 D46 -1.44945 0.00003 0.00000 0.12361 0.12365 -1.32580 D47 -1.45678 0.00003 0.00000 0.13182 0.13175 -1.32503 D48 0.67667 0.00003 0.00000 0.13145 0.13175 0.80842 D49 2.70993 0.00003 0.00000 0.13474 0.13536 2.84529 D50 2.79650 0.00001 0.00000 0.12484 0.12412 2.92062 D51 -1.35324 0.00001 0.00000 0.12446 0.12412 -1.22912 D52 0.68002 0.00000 0.00000 0.12776 0.12773 0.80775 D53 -1.09009 -0.00006 0.00000 0.00635 0.00764 -1.08245 D54 3.06045 -0.00002 0.00000 0.01368 0.01470 3.07515 D55 1.02310 -0.00003 0.00000 0.02127 0.02174 1.04484 D56 3.06223 -0.00002 0.00000 0.00720 0.00789 3.07012 D57 0.92958 0.00002 0.00000 0.01453 0.01495 0.94453 D58 -1.10777 0.00001 0.00000 0.02212 0.02199 -1.08578 D59 1.02738 -0.00004 0.00000 0.00548 0.00586 1.03324 D60 -1.10527 0.00000 0.00000 0.01281 0.01292 -1.09235 D61 3.14057 -0.00001 0.00000 0.02040 0.01996 -3.12266 D62 -0.26900 -0.00005 0.00000 -0.04826 -0.04813 -0.31713 D63 1.85183 -0.00004 0.00000 -0.04695 -0.04697 1.80486 D64 -2.41177 -0.00004 0.00000 -0.04813 -0.04813 -2.45991 D65 1.83567 -0.00006 0.00000 -0.05886 -0.05878 1.77689 D66 -2.32669 -0.00005 0.00000 -0.05755 -0.05762 -2.38431 D67 -0.30711 -0.00005 0.00000 -0.05873 -0.05878 -0.36589 D68 -2.40753 -0.00004 0.00000 -0.05984 -0.05967 -2.46721 D69 -0.28670 -0.00003 0.00000 -0.05853 -0.05852 -0.34522 D70 1.73288 -0.00003 0.00000 -0.05971 -0.05968 1.67320 D71 -2.04214 0.00002 0.00000 0.04833 0.04863 -1.99350 D72 -0.76009 -0.00006 0.00000 0.04890 0.04899 -0.71110 D73 1.78615 0.00003 0.00000 0.06257 0.06269 1.84884 D74 2.14006 0.00005 0.00000 0.05892 0.05915 2.19921 D75 -2.86108 -0.00002 0.00000 0.05949 0.05951 -2.80157 D76 -0.31484 0.00007 0.00000 0.07315 0.07321 -0.24163 D77 0.04754 0.00006 0.00000 0.06274 0.06286 0.11040 D78 1.32958 -0.00001 0.00000 0.06331 0.06322 1.39280 D79 -2.40737 0.00008 0.00000 0.07697 0.07692 -2.33044 D80 0.90296 0.00002 0.00000 -0.00314 -0.00343 0.89953 D81 3.04563 0.00000 0.00000 -0.00976 -0.01001 3.03561 D82 -1.21707 0.00001 0.00000 -0.00900 -0.00917 -1.22624 D83 -1.21345 0.00002 0.00000 -0.00548 -0.00556 -1.21900 D84 0.92922 0.00000 0.00000 -0.01210 -0.01214 0.91707 D85 2.94971 0.00002 0.00000 -0.01133 -0.01130 2.93840 D86 3.04857 0.00001 0.00000 -0.00440 -0.00450 3.04406 D87 -1.09196 -0.00001 0.00000 -0.01102 -0.01109 -1.10304 D88 0.92853 0.00000 0.00000 -0.01026 -0.01025 0.91829 D89 -0.41026 -0.00002 0.00000 0.05721 0.05697 -0.35329 D90 1.69096 -0.00002 0.00000 0.06362 0.06345 1.75441 D91 -2.53825 -0.00001 0.00000 0.06486 0.06483 -2.47341 D92 -2.55017 0.00000 0.00000 0.06383 0.06369 -2.48648 D93 -0.44895 0.00000 0.00000 0.07024 0.07017 -0.37878 D94 1.60502 0.00001 0.00000 0.07148 0.07156 1.67658 D95 1.71216 0.00000 0.00000 0.06356 0.06334 1.77550 D96 -2.46981 -0.00001 0.00000 0.06997 0.06982 -2.39998 D97 -0.41583 0.00000 0.00000 0.07121 0.07121 -0.34462 D98 2.07473 -0.00005 0.00000 -0.08324 -0.08343 1.99130 D99 -0.64841 -0.00008 0.00000 -0.06797 -0.06786 -0.71627 D100 -0.02382 -0.00002 0.00000 -0.08505 -0.08515 -0.10897 D101 -2.74696 -0.00005 0.00000 -0.06978 -0.06958 -2.81654 D102 -2.11275 -0.00002 0.00000 -0.08849 -0.08879 -2.20154 D103 1.44730 -0.00005 0.00000 -0.07322 -0.07322 1.37409 D104 0.23431 -0.00003 0.00000 0.00529 0.00525 0.23956 D105 -1.45900 0.00017 0.00000 0.02546 0.02508 -1.43392 D106 2.30462 0.00003 0.00000 0.00789 0.00780 2.31242 D107 3.06543 -0.00003 0.00000 -0.00335 -0.00326 3.06217 D108 1.37211 0.00017 0.00000 0.01682 0.01657 1.38869 D109 -1.14745 0.00003 0.00000 -0.00075 -0.00070 -1.14816 Item Value Threshold Converged? Maximum Force 0.000561 0.000450 NO RMS Force 0.000081 0.000300 YES Maximum Displacement 0.358304 0.001800 NO RMS Displacement 0.084609 0.001200 NO Predicted change in Energy=-2.637252D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.125956 -1.552361 0.251843 2 6 0 1.060062 -0.779242 0.958980 3 6 0 0.597852 0.438707 0.446494 4 6 0 1.381381 1.307368 -0.476424 5 6 0 2.786605 0.723096 -0.695133 6 6 0 2.716381 -0.792690 -0.951843 7 1 0 2.935658 -1.824137 0.958863 8 1 0 0.849213 1.393675 -1.446196 9 1 0 3.279795 1.232358 -1.542261 10 1 0 3.727254 -1.181427 -1.174059 11 6 0 -1.646975 -1.421264 -0.144991 12 6 0 -2.374095 -0.345044 -1.018569 13 6 0 -2.855839 0.919858 -0.260828 14 6 0 -1.764881 1.623856 0.610621 15 6 0 -0.731093 0.588900 0.835060 16 6 0 -1.227770 -0.721732 1.109233 17 1 0 -2.331068 -2.257352 0.084116 18 1 0 -1.679981 -0.028675 -1.819501 19 1 0 -3.249360 1.643250 -0.996000 20 1 0 -1.352041 2.506541 0.091463 21 1 0 -2.210529 1.992160 1.552410 22 1 0 -3.700764 0.641099 0.394882 23 1 0 -3.241557 -0.813075 -1.514846 24 1 0 -0.806400 -1.854618 -0.714558 25 1 0 1.694039 -2.517683 -0.092056 26 1 0 2.104220 -0.988658 -1.852928 27 1 0 3.415453 0.917914 0.195154 28 1 0 1.444791 2.336934 -0.071970 29 1 0 -1.782269 -0.932668 2.011856 30 1 0 0.835733 -1.120404 1.966637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494619 0.000000 3 C 2.517408 1.399885 0.000000 4 C 3.043488 2.552954 1.490057 0.000000 5 C 2.551651 2.823837 2.484921 1.537486 0.000000 6 C 1.540961 2.528798 2.821321 2.533475 1.538973 7 H 1.108764 2.147013 3.293679 3.779173 3.040775 8 H 3.632154 3.248215 2.134813 1.109554 2.183406 9 H 3.507821 3.902557 3.431887 2.178443 1.104631 10 H 2.175992 3.438824 3.878683 3.490546 2.177474 11 C 3.796007 2.993158 2.974658 4.089770 4.955559 12 C 4.829288 3.986560 3.404870 4.138597 5.279996 13 C 5.585068 4.439499 3.558060 4.260361 5.662553 14 C 5.035443 3.725123 2.648400 3.343770 4.819999 15 C 3.617716 2.257300 1.392708 2.588191 3.838450 16 C 3.559851 2.293482 2.262462 3.665954 4.632329 17 H 4.515552 3.801310 3.997326 5.177230 5.973347 18 H 4.593174 3.973807 3.246799 3.600112 4.666878 19 H 6.376760 5.316158 4.281676 4.671888 6.113107 20 H 5.347605 4.167397 2.864275 3.038439 4.574692 21 H 5.749801 4.327771 3.394594 4.181737 5.624351 22 H 6.227551 5.000104 4.303687 5.199162 6.578815 23 H 5.698942 4.962348 4.489418 5.190969 6.274591 24 H 3.102258 2.727791 2.929045 3.852434 4.422066 25 H 1.112055 2.128093 3.198734 3.857008 3.472758 26 H 2.179058 3.006817 3.097396 2.772904 2.176290 27 H 2.787163 3.001939 2.869092 2.177187 1.107256 28 H 3.961749 3.304758 2.142284 1.107975 2.189354 29 H 4.330808 3.034953 3.161646 4.606299 5.562730 30 H 2.189014 1.087239 2.190490 3.487170 3.780134 6 7 8 9 10 6 C 0.000000 7 H 2.182375 0.000000 8 H 2.917344 4.526795 0.000000 9 H 2.183311 3.964367 2.437823 0.000000 10 H 1.105603 2.364118 3.871476 2.482367 0.000000 11 C 4.481628 4.730890 3.980951 5.767767 5.477119 12 C 5.110557 5.855889 3.687238 5.893125 6.160371 13 C 5.870261 6.523695 3.918802 6.275805 6.970401 14 C 5.325664 5.839948 3.334212 5.498812 6.420143 15 C 4.121516 4.391257 2.889492 4.706689 5.200718 16 C 4.450775 4.309529 3.913952 5.582744 5.475125 17 H 5.356789 5.356422 5.077995 6.804774 6.280436 18 H 4.545828 5.678654 2.925621 5.125080 5.566293 19 H 6.444053 7.355182 4.130771 6.564838 7.528854 20 H 5.340925 6.155609 2.906611 5.074102 6.403272 21 H 6.188790 6.434257 4.325719 6.348066 7.263783 22 H 6.711868 7.101940 4.965705 7.268446 7.807600 23 H 5.984515 6.730489 4.648534 6.834661 6.986855 24 H 3.687002 4.099301 3.718569 5.187630 4.606337 25 H 2.181747 1.768348 4.224470 4.322097 2.662757 26 H 1.106841 3.048850 2.723230 2.532074 1.769819 27 H 2.174965 2.886572 3.083175 1.770844 2.525707 28 H 3.490797 4.538701 1.770013 2.597900 4.336254 29 H 5.388967 4.915522 4.928966 6.553136 6.369205 30 H 3.487372 2.433215 4.238892 4.880706 4.269495 11 12 13 14 15 11 C 0.000000 12 C 1.565277 0.000000 13 C 2.637351 1.551201 0.000000 14 C 3.139682 2.627159 1.563722 0.000000 15 C 2.416629 2.647196 2.413514 1.479941 0.000000 16 C 1.496046 2.446118 2.687470 2.457414 1.428150 17 H 1.104317 2.207869 3.238677 3.957467 3.350370 18 H 2.178159 1.106064 2.170672 2.939993 2.885911 19 H 3.561334 2.172535 1.103917 2.187529 3.287264 20 H 3.945953 3.226190 2.214290 1.104126 2.148456 21 H 3.853599 3.478392 2.203200 1.105087 2.161588 22 H 2.960211 2.174941 1.105242 2.181742 3.002570 23 H 2.188399 1.103556 2.173567 3.554830 3.713492 24 H 1.103979 2.197477 3.479049 3.843769 2.894437 25 H 3.516718 4.704094 5.704959 5.441527 4.048662 26 H 4.144353 4.600620 5.547919 5.278659 4.213427 27 H 5.587095 6.048724 6.287848 5.244696 4.208512 28 H 4.867073 4.761612 4.532019 3.358036 2.934757 29 H 2.215631 3.143093 3.122419 2.915404 2.192029 30 H 3.273122 4.451475 4.769903 4.016583 2.580141 16 17 18 19 20 16 C 0.000000 17 H 2.150874 0.000000 18 H 3.043404 3.002444 0.000000 19 H 3.756590 4.150253 2.436481 0.000000 20 H 3.387188 4.863458 3.191653 2.351099 0.000000 21 H 2.920177 4.497640 3.966742 2.774040 1.770862 22 H 2.912611 3.220816 3.071751 1.772744 3.014703 23 H 3.308999 2.339146 1.773871 2.510537 4.143713 24 H 2.187966 1.767678 2.306103 4.275785 4.468456 25 H 3.633937 4.037362 4.534670 6.524390 5.878359 26 H 4.466296 5.003349 3.904211 6.026781 5.286097 27 H 5.008343 6.566365 5.560424 6.809163 5.026280 28 H 4.230042 5.948860 4.291174 4.834261 2.806733 29 H 1.080136 2.402530 3.937889 4.223139 3.962470 30 H 2.269829 3.855537 4.674990 5.753519 4.632209 21 22 23 24 25 21 H 0.000000 22 H 2.320784 0.000000 23 H 4.282572 2.443881 0.000000 24 H 4.680644 3.979548 2.766815 0.000000 25 H 6.187778 6.270479 5.412036 2.660706 0.000000 26 H 6.252893 6.434796 5.359335 3.243067 2.367877 27 H 5.886240 7.124399 7.087751 5.132110 3.853451 28 H 4.014828 5.437880 5.828062 4.801030 4.861053 29 H 2.991508 2.961751 3.818567 3.039021 4.361586 30 H 4.374855 5.114011 5.370240 3.228696 2.631975 26 27 28 29 30 26 H 0.000000 27 H 3.090144 0.000000 28 H 3.829650 2.443048 0.000000 29 H 5.481286 5.808734 5.044458 0.000000 30 H 4.026847 3.734682 4.059564 2.625114 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.276791 -1.300996 -0.262617 2 6 0 -1.070623 -0.753699 -0.955084 3 6 0 -0.496541 0.456055 -0.546913 4 6 0 -1.229974 1.519908 0.195086 5 6 0 -2.710783 1.137211 0.351971 6 6 0 -2.854339 -0.331961 0.787130 7 1 0 -3.058976 -1.562246 -1.003759 8 1 0 -0.765750 1.664130 1.192486 9 1 0 -3.197294 1.803338 1.086676 10 1 0 -3.920441 -0.568010 0.960528 11 6 0 1.441247 -1.566029 0.455456 12 6 0 2.231988 -0.481700 1.261093 13 6 0 2.927111 0.612429 0.409089 14 6 0 2.003839 1.324829 -0.632677 15 6 0 0.866174 0.398790 -0.828629 16 6 0 1.210571 -0.985173 -0.903790 17 1 0 2.028219 -2.498927 0.387046 18 1 0 1.525612 0.012256 1.954214 19 1 0 3.353297 1.371069 1.088400 20 1 0 1.669214 2.308146 -0.258232 21 1 0 2.562586 1.516871 -1.566561 22 1 0 3.776490 0.156017 -0.131099 23 1 0 2.992658 -0.982486 1.884334 24 1 0 0.511682 -1.822434 0.992982 25 1 0 -1.998898 -2.259535 0.227938 26 1 0 -2.341894 -0.483843 1.756372 27 1 0 -3.240691 1.291282 -0.607964 28 1 0 -1.130665 2.490755 -0.329511 29 1 0 1.800011 -1.371615 -1.722275 30 1 0 -0.816424 -1.242761 -1.892255 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7453346 0.6688347 0.5954240 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.8830615457 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= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\product opt TS pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 0.005251 0.005019 0.000147 Ang= 0.83 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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) = 0.908097658017E-01 A.U. after 16 cycles NFock= 15 Conv=0.48D-08 -V/T= 1.0021 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 -0.000144190 -0.000353618 -0.002070048 2 6 0.001474778 -0.002718126 0.003369796 3 6 -0.001286499 0.004790394 0.000607912 4 6 0.001680868 -0.000606107 -0.001095111 5 6 0.000521986 -0.000930607 -0.000976719 6 6 0.001118079 0.000532375 0.000254496 7 1 -0.000064865 0.000546469 0.000233742 8 1 -0.000050432 0.000188564 -0.000078070 9 1 0.000093761 -0.000345252 -0.000002187 10 1 -0.000220593 0.000056753 -0.000273553 11 6 -0.001876314 -0.000740017 -0.000157207 12 6 -0.000427776 -0.000175814 -0.000271436 13 6 -0.000167150 0.000375420 -0.000521830 14 6 -0.000214822 0.000871150 -0.000831501 15 6 0.000296225 0.003663202 0.000336089 16 6 -0.001097891 -0.004688410 0.001466151 17 1 0.000195518 -0.000141923 -0.000010939 18 1 0.000100322 0.000026071 0.000143424 19 1 -0.000232987 -0.000098349 0.000112650 20 1 0.000046041 -0.000152631 -0.000084336 21 1 -0.000109503 0.000002618 -0.000069365 22 1 0.000145726 -0.000185377 0.000107965 23 1 0.000033969 0.000156391 -0.000058982 24 1 -0.000268215 0.000295460 -0.000297520 25 1 0.000723942 0.000138409 0.000010613 26 1 -0.000160215 0.000439008 0.000409836 27 1 -0.000175082 0.000038143 -0.000080665 28 1 0.000262829 -0.000345423 0.000145620 29 1 -0.000327909 -0.000491117 -0.000212409 30 1 0.000130397 -0.000147657 -0.000106417 ------------------------------------------------------------------- Cartesian Forces: Max 0.004790394 RMS 0.001087898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004930447 RMS 0.000640009 Search for a saddle point. Step number 38 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 19 34 35 37 38 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03479 0.00061 0.00099 0.00158 0.00272 Eigenvalues --- 0.00732 0.00875 0.01012 0.01310 0.01441 Eigenvalues --- 0.01767 0.02155 0.02433 0.02530 0.02985 Eigenvalues --- 0.03001 0.03052 0.03063 0.03102 0.03112 Eigenvalues --- 0.03235 0.03402 0.03421 0.03722 0.03828 Eigenvalues --- 0.04009 0.04374 0.04445 0.04823 0.05272 Eigenvalues --- 0.05615 0.05664 0.06207 0.06470 0.06521 Eigenvalues --- 0.06578 0.06651 0.06718 0.07043 0.07078 Eigenvalues --- 0.07196 0.07309 0.07627 0.08442 0.09194 Eigenvalues --- 0.09276 0.09571 0.09590 0.11283 0.13713 Eigenvalues --- 0.14099 0.16066 0.16204 0.22772 0.23864 Eigenvalues --- 0.24296 0.24488 0.25038 0.25145 0.25378 Eigenvalues --- 0.25405 0.25427 0.25431 0.25451 0.25459 Eigenvalues --- 0.25466 0.26022 0.26150 0.26677 0.27404 Eigenvalues --- 0.27416 0.27630 0.31087 0.31376 0.33762 Eigenvalues --- 0.34147 0.34306 0.34585 0.34771 0.38391 Eigenvalues --- 0.39129 0.45643 0.45755 0.57913 Eigenvectors required to have negative eigenvalues: R6 D24 D23 D37 A8 1 0.61283 0.25941 0.18850 -0.18088 0.17866 D20 D39 D33 D38 A62 1 0.17547 -0.15336 0.14569 -0.14490 -0.13660 RFO step: Lambda0=7.478002509D-06 Lambda=-6.84102386D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03497907 RMS(Int)= 0.00062408 Iteration 2 RMS(Cart)= 0.00081207 RMS(Int)= 0.00012278 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00012278 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82442 0.00171 0.00000 0.00411 0.00405 2.82847 R2 2.91199 -0.00006 0.00000 -0.00316 -0.00316 2.90883 R3 2.09526 -0.00003 0.00000 0.00186 0.00186 2.09712 R4 2.10148 -0.00040 0.00000 -0.00337 -0.00337 2.09811 R5 2.64540 0.00349 0.00000 0.00697 0.00685 2.65225 R6 4.33405 0.00217 0.00000 0.03437 0.03435 4.36840 R7 2.05458 -0.00008 0.00000 -0.00231 -0.00231 2.05227 R8 2.81580 0.00205 0.00000 0.00677 0.00675 2.82255 R9 2.63184 0.00150 0.00000 0.00224 0.00228 2.63412 R10 2.90543 0.00042 0.00000 0.00061 0.00063 2.90606 R11 2.09675 0.00011 0.00000 0.00024 0.00024 2.09699 R12 2.09377 -0.00025 0.00000 0.00013 0.00013 2.09390 R13 2.90824 -0.00141 0.00000 -0.00643 -0.00634 2.90189 R14 2.08745 -0.00012 0.00000 -0.00005 -0.00005 2.08740 R15 2.09241 -0.00016 0.00000 -0.00027 -0.00027 2.09214 R16 2.08929 -0.00017 0.00000 -0.00125 -0.00125 2.08804 R17 2.09163 -0.00032 0.00000 0.00015 0.00015 2.09178 R18 2.95794 0.00068 0.00000 0.00055 0.00056 2.95851 R19 2.82712 0.00130 0.00000 0.00107 0.00104 2.82816 R20 2.08686 -0.00002 0.00000 -0.00108 -0.00108 2.08578 R21 2.08622 -0.00017 0.00000 0.00008 0.00008 2.08629 R22 2.93134 0.00024 0.00000 -0.00167 -0.00163 2.92971 R23 2.09016 -0.00003 0.00000 0.00008 0.00008 2.09024 R24 2.08542 -0.00007 0.00000 -0.00054 -0.00054 2.08487 R25 2.95501 0.00071 0.00000 -0.00150 -0.00149 2.95351 R26 2.08610 -0.00006 0.00000 -0.00060 -0.00060 2.08550 R27 2.08860 0.00000 0.00000 0.00087 0.00087 2.08948 R28 2.79668 0.00093 0.00000 0.00352 0.00349 2.80017 R29 2.08650 -0.00007 0.00000 0.00005 0.00005 2.08654 R30 2.08831 -0.00001 0.00000 0.00016 0.00016 2.08847 R31 2.69881 0.00493 0.00000 0.01182 0.01190 2.71071 R32 2.04116 0.00009 0.00000 -0.00005 -0.00005 2.04111 A1 1.96905 0.00113 0.00000 0.00411 0.00334 1.97239 A2 1.92399 -0.00051 0.00000 -0.01058 -0.01032 1.91367 A3 1.89478 -0.00005 0.00000 0.00774 0.00794 1.90271 A4 1.91679 -0.00043 0.00000 -0.00198 -0.00182 1.91497 A5 1.91261 -0.00040 0.00000 -0.00077 -0.00054 1.91207 A6 1.84217 0.00021 0.00000 0.00146 0.00137 1.84354 A7 2.10866 -0.00087 0.00000 -0.00265 -0.00286 2.10580 A8 2.42701 -0.00026 0.00000 -0.00069 -0.00059 2.42641 A9 2.00791 0.00019 0.00000 0.00211 0.00219 2.01010 A10 1.23746 0.00081 0.00000 -0.00228 -0.00223 1.23523 A11 2.14620 0.00064 0.00000 0.00231 0.00239 2.14859 A12 1.30915 -0.00005 0.00000 -0.00234 -0.00236 1.30679 A13 2.16559 -0.00168 0.00000 -0.00833 -0.00882 2.15677 A14 1.88257 -0.00059 0.00000 0.00381 0.00378 1.88635 A15 2.22901 0.00223 0.00000 0.00301 0.00343 2.23244 A16 1.92535 0.00124 0.00000 0.01829 0.01772 1.94307 A17 1.91187 -0.00028 0.00000 -0.00301 -0.00292 1.90895 A18 1.92379 -0.00044 0.00000 -0.00756 -0.00731 1.91649 A19 1.92154 -0.00049 0.00000 -0.00216 -0.00203 1.91950 A20 1.93130 -0.00033 0.00000 -0.00736 -0.00717 1.92412 A21 1.84857 0.00023 0.00000 0.00092 0.00081 1.84938 A22 1.93512 0.00023 0.00000 0.00146 0.00116 1.93628 A23 1.91980 0.00021 0.00000 0.00019 0.00034 1.92014 A24 1.91541 -0.00023 0.00000 -0.00163 -0.00161 1.91380 A25 1.92467 -0.00033 0.00000 -0.00105 -0.00092 1.92375 A26 1.91063 0.00004 0.00000 0.00138 0.00142 1.91206 A27 1.85660 0.00006 0.00000 -0.00043 -0.00048 1.85612 A28 1.95276 0.00018 0.00000 -0.00587 -0.00643 1.94633 A29 1.91133 0.00019 0.00000 0.00474 0.00498 1.91631 A30 1.91423 -0.00014 0.00000 -0.00194 -0.00187 1.91237 A31 1.91571 -0.00023 0.00000 0.00457 0.00473 1.92044 A32 1.91285 -0.00008 0.00000 -0.00271 -0.00255 1.91030 A33 1.85438 0.00008 0.00000 0.00160 0.00152 1.85591 A34 1.85101 0.00017 0.00000 0.00136 0.00122 1.85222 A35 1.92685 0.00026 0.00000 0.00424 0.00432 1.93117 A36 1.91310 -0.00054 0.00000 -0.00656 -0.00656 1.90654 A37 1.93228 -0.00023 0.00000 0.00196 0.00197 1.93426 A38 1.98528 0.00032 0.00000 -0.00152 -0.00148 1.98381 A39 1.85616 0.00002 0.00000 0.00061 0.00060 1.85676 A40 2.01784 0.00056 0.00000 -0.00079 -0.00079 2.01705 A41 1.88523 -0.00009 0.00000 -0.00141 -0.00145 1.88378 A42 1.90131 -0.00019 0.00000 0.00162 0.00166 1.90297 A43 1.89166 -0.00032 0.00000 -0.00063 -0.00064 1.89101 A44 1.89799 -0.00008 0.00000 0.00061 0.00062 1.89861 A45 1.86393 0.00010 0.00000 0.00069 0.00069 1.86462 A46 2.00719 0.00056 0.00000 -0.00111 -0.00126 2.00593 A47 1.89625 -0.00002 0.00000 0.00254 0.00254 1.89880 A48 1.89817 -0.00038 0.00000 -0.00207 -0.00199 1.89618 A49 1.90162 -0.00019 0.00000 0.00248 0.00256 1.90418 A50 1.89259 -0.00009 0.00000 -0.00144 -0.00145 1.89115 A51 1.86279 0.00008 0.00000 -0.00038 -0.00040 1.86239 A52 1.83073 0.00026 0.00000 0.00725 0.00702 1.83776 A53 1.93771 0.00022 0.00000 -0.00025 -0.00019 1.93753 A54 1.92158 -0.00047 0.00000 -0.00326 -0.00318 1.91840 A55 1.94893 -0.00025 0.00000 -0.00505 -0.00493 1.94400 A56 1.96657 0.00013 0.00000 0.00009 0.00012 1.96669 A57 1.85987 0.00010 0.00000 0.00107 0.00104 1.86090 A58 2.34571 0.00033 0.00000 -0.00748 -0.00731 2.33841 A59 1.86131 -0.00023 0.00000 0.00803 0.00801 1.86932 A60 2.01303 -0.00020 0.00000 0.00102 0.00085 2.01388 A61 1.78531 0.00115 0.00000 0.01647 0.01652 1.80182 A62 1.22762 -0.00002 0.00000 -0.00684 -0.00685 1.22076 A63 2.16753 -0.00016 0.00000 0.00085 0.00085 2.16838 A64 1.94509 -0.00012 0.00000 0.00249 0.00243 1.94752 A65 2.05490 -0.00078 0.00000 -0.00857 -0.00863 2.04627 A66 2.11552 0.00041 0.00000 -0.00010 -0.00005 2.11547 D1 0.10725 0.00011 0.00000 -0.05835 -0.05824 0.04901 D2 1.78447 0.00023 0.00000 -0.06594 -0.06591 1.71856 D3 -2.82483 0.00022 0.00000 -0.06762 -0.06748 -2.89231 D4 2.25710 -0.00003 0.00000 -0.06585 -0.06586 2.19125 D5 -2.34886 0.00009 0.00000 -0.07344 -0.07353 -2.42239 D6 -0.67498 0.00008 0.00000 -0.07512 -0.07509 -0.75008 D7 -2.01614 -0.00008 0.00000 -0.06549 -0.06540 -2.08154 D8 -0.33892 0.00003 0.00000 -0.07307 -0.07308 -0.41199 D9 1.33496 0.00003 0.00000 -0.07476 -0.07464 1.26032 D10 0.61132 0.00003 0.00000 0.05769 0.05768 0.66901 D11 2.73943 -0.00001 0.00000 0.06285 0.06282 2.80225 D12 -1.51517 0.00011 0.00000 0.06640 0.06645 -1.44872 D13 -1.54253 0.00022 0.00000 0.06995 0.07002 -1.47251 D14 0.58558 0.00017 0.00000 0.07512 0.07516 0.66074 D15 2.61417 0.00030 0.00000 0.07866 0.07879 2.69295 D16 2.72460 0.00044 0.00000 0.06975 0.06970 2.79430 D17 -1.43048 0.00039 0.00000 0.07492 0.07484 -1.35564 D18 0.59811 0.00052 0.00000 0.07846 0.07847 0.67658 D19 -0.40577 0.00038 0.00000 0.00650 0.00662 -0.39915 D20 2.62600 0.00018 0.00000 -0.00684 -0.00671 2.61929 D21 -2.78649 0.00039 0.00000 0.00878 0.00877 -2.77772 D22 0.24528 0.00019 0.00000 -0.00456 -0.00456 0.24072 D23 2.50930 0.00019 0.00000 0.01643 0.01651 2.52582 D24 -0.74211 -0.00001 0.00000 0.00309 0.00318 -0.73893 D25 -0.35896 0.00008 0.00000 0.00868 0.00875 -0.35021 D26 -2.25497 0.00056 0.00000 0.01177 0.01200 -2.24298 D27 2.02123 0.00006 0.00000 0.01595 0.01612 2.03734 D28 1.65433 -0.00040 0.00000 0.00197 0.00180 1.65613 D29 -0.24169 0.00008 0.00000 0.00506 0.00504 -0.23664 D30 -2.24867 -0.00042 0.00000 0.00924 0.00917 -2.23951 D31 -2.29811 -0.00012 0.00000 0.00820 0.00815 -2.28996 D32 2.08906 0.00036 0.00000 0.01129 0.01139 2.10045 D33 0.08207 -0.00013 0.00000 0.01547 0.01552 0.09759 D34 -0.06975 0.00008 0.00000 0.04805 0.04802 -0.02173 D35 2.04810 0.00009 0.00000 0.05513 0.05502 2.10312 D36 -2.20772 -0.00004 0.00000 0.05012 0.05014 -2.15758 D37 -3.07909 0.00058 0.00000 0.06428 0.06432 -3.01477 D38 -0.96124 0.00059 0.00000 0.07136 0.07133 -0.88991 D39 1.06613 0.00046 0.00000 0.06635 0.06644 1.13257 D40 -3.12846 0.00054 0.00000 -0.00075 -0.00062 -3.12908 D41 -0.39479 0.00016 0.00000 0.00544 0.00548 -0.38931 D42 -0.10188 0.00000 0.00000 -0.01564 -0.01570 -0.11758 D43 2.63180 -0.00038 0.00000 -0.00945 -0.00960 2.62219 D44 0.78706 0.00007 0.00000 -0.04525 -0.04538 0.74169 D45 2.92052 -0.00004 0.00000 -0.04547 -0.04552 2.87500 D46 -1.32580 0.00002 0.00000 -0.04684 -0.04685 -1.37265 D47 -1.32503 -0.00007 0.00000 -0.05196 -0.05200 -1.37703 D48 0.80842 -0.00019 0.00000 -0.05218 -0.05214 0.75628 D49 2.84529 -0.00012 0.00000 -0.05355 -0.05347 2.79182 D50 2.92062 0.00014 0.00000 -0.04735 -0.04750 2.87312 D51 -1.22912 0.00002 0.00000 -0.04757 -0.04764 -1.27676 D52 0.80775 0.00009 0.00000 -0.04895 -0.04897 0.75878 D53 -1.08245 0.00022 0.00000 -0.00143 -0.00126 -1.08371 D54 3.07515 0.00003 0.00000 -0.00668 -0.00653 3.06861 D55 1.04484 0.00011 0.00000 -0.00969 -0.00962 1.03522 D56 3.07012 0.00003 0.00000 -0.00193 -0.00186 3.06827 D57 0.94453 -0.00017 0.00000 -0.00719 -0.00713 0.93740 D58 -1.08578 -0.00009 0.00000 -0.01019 -0.01022 -1.09599 D59 1.03324 0.00012 0.00000 -0.00161 -0.00158 1.03166 D60 -1.09235 -0.00008 0.00000 -0.00687 -0.00685 -1.09920 D61 -3.12266 0.00000 0.00000 -0.00987 -0.00994 -3.13260 D62 -0.31713 0.00026 0.00000 0.01647 0.01651 -0.30062 D63 1.80486 0.00015 0.00000 0.01404 0.01404 1.81889 D64 -2.45991 0.00012 0.00000 0.01495 0.01494 -2.44497 D65 1.77689 0.00023 0.00000 0.02195 0.02198 1.79887 D66 -2.38431 0.00012 0.00000 0.01952 0.01951 -2.36480 D67 -0.36589 0.00009 0.00000 0.02043 0.02042 -0.34547 D68 -2.46721 0.00008 0.00000 0.02126 0.02131 -2.44590 D69 -0.34522 -0.00003 0.00000 0.01883 0.01884 -0.32638 D70 1.67320 -0.00006 0.00000 0.01974 0.01974 1.69295 D71 -1.99350 0.00023 0.00000 -0.01464 -0.01457 -2.00807 D72 -0.71110 0.00058 0.00000 -0.01607 -0.01601 -0.72712 D73 1.84884 -0.00002 0.00000 -0.02536 -0.02529 1.82355 D74 2.19921 -0.00006 0.00000 -0.02162 -0.02159 2.17762 D75 -2.80157 0.00030 0.00000 -0.02305 -0.02303 -2.82460 D76 -0.24163 -0.00030 0.00000 -0.03234 -0.03231 -0.27394 D77 0.11040 -0.00013 0.00000 -0.02278 -0.02277 0.08763 D78 1.39280 0.00022 0.00000 -0.02421 -0.02421 1.36859 D79 -2.33044 -0.00038 0.00000 -0.03350 -0.03349 -2.36393 D80 0.89953 0.00007 0.00000 0.00679 0.00671 0.90624 D81 3.03561 0.00020 0.00000 0.01120 0.01112 3.04673 D82 -1.22624 0.00008 0.00000 0.01100 0.01095 -1.21529 D83 -1.21900 0.00006 0.00000 0.00965 0.00962 -1.20938 D84 0.91707 0.00019 0.00000 0.01405 0.01403 0.93111 D85 2.93840 0.00007 0.00000 0.01386 0.01386 2.95227 D86 3.04406 0.00015 0.00000 0.00885 0.00882 3.05289 D87 -1.10304 0.00028 0.00000 0.01325 0.01324 -1.08981 D88 0.91829 0.00016 0.00000 0.01306 0.01306 0.93135 D89 -0.35329 0.00021 0.00000 -0.03018 -0.03027 -0.38356 D90 1.75441 0.00019 0.00000 -0.03197 -0.03202 1.72238 D91 -2.47341 0.00016 0.00000 -0.03284 -0.03285 -2.50627 D92 -2.48648 -0.00001 0.00000 -0.03463 -0.03468 -2.52116 D93 -0.37878 -0.00003 0.00000 -0.03642 -0.03644 -0.41522 D94 1.67658 -0.00007 0.00000 -0.03728 -0.03726 1.63932 D95 1.77550 0.00004 0.00000 -0.03472 -0.03479 1.74071 D96 -2.39998 0.00002 0.00000 -0.03651 -0.03655 -2.43653 D97 -0.34462 -0.00001 0.00000 -0.03738 -0.03737 -0.38199 D98 1.99130 0.00031 0.00000 0.04511 0.04506 2.03636 D99 -0.71627 0.00071 0.00000 0.03758 0.03760 -0.67867 D100 -0.10897 0.00002 0.00000 0.04367 0.04365 -0.06533 D101 -2.81654 0.00042 0.00000 0.03614 0.03619 -2.78035 D102 -2.20154 -0.00002 0.00000 0.04580 0.04572 -2.15581 D103 1.37409 0.00037 0.00000 0.03827 0.03826 1.41235 D104 0.23956 0.00016 0.00000 -0.00418 -0.00419 0.23537 D105 -1.43392 -0.00116 0.00000 -0.01940 -0.01949 -1.45341 D106 2.31242 -0.00007 0.00000 -0.00656 -0.00658 2.30584 D107 3.06217 0.00000 0.00000 -0.00203 -0.00198 3.06019 D108 1.38869 -0.00131 0.00000 -0.01725 -0.01728 1.37141 D109 -1.14816 -0.00023 0.00000 -0.00441 -0.00436 -1.15252 Item Value Threshold Converged? Maximum Force 0.004930 0.000450 NO RMS Force 0.000640 0.000300 NO Maximum Displacement 0.145780 0.001800 NO RMS Displacement 0.034904 0.001200 NO Predicted change in Energy=-3.954323D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.151987 -1.537718 0.279645 2 6 0 1.069012 -0.779666 0.981660 3 6 0 0.605671 0.443222 0.472056 4 6 0 1.406165 1.314726 -0.439327 5 6 0 2.794814 0.712848 -0.711893 6 6 0 2.698915 -0.800234 -0.955828 7 1 0 2.980281 -1.746993 0.987931 8 1 0 0.857725 1.450640 -1.394381 9 1 0 3.258783 1.211183 -1.581690 10 1 0 3.691916 -1.204150 -1.223590 11 6 0 -1.656771 -1.423270 -0.168909 12 6 0 -2.397458 -0.344756 -1.028683 13 6 0 -2.868345 0.916286 -0.259539 14 6 0 -1.761881 1.621426 0.589736 15 6 0 -0.733687 0.582346 0.832279 16 6 0 -1.239544 -0.734468 1.092550 17 1 0 -2.326265 -2.272817 0.050872 18 1 0 -1.713211 -0.024523 -1.836599 19 1 0 -3.284179 1.639040 -0.982481 20 1 0 -1.339827 2.487100 0.049710 21 1 0 -2.199055 2.014995 1.525356 22 1 0 -3.695930 0.630049 0.415557 23 1 0 -3.270960 -0.810623 -1.515675 24 1 0 -0.812440 -1.834241 -0.749484 25 1 0 1.759886 -2.531097 -0.023935 26 1 0 2.040065 -0.992584 -1.824273 27 1 0 3.460886 0.907602 0.150727 28 1 0 1.506554 2.326531 0.001058 29 1 0 -1.809424 -0.948851 1.984692 30 1 0 0.826090 -1.137316 1.977905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496764 0.000000 3 C 2.520365 1.403509 0.000000 4 C 3.034734 2.553303 1.493629 0.000000 5 C 2.541932 2.841499 2.503354 1.537822 0.000000 6 C 1.539288 2.531969 2.822535 2.532001 1.535616 7 H 1.109746 2.142128 3.271382 3.726799 2.995766 8 H 3.661661 3.265652 2.135886 1.109679 2.182302 9 H 3.499432 3.915271 3.441895 2.178970 1.104605 10 H 2.177697 3.452961 3.887667 3.490625 2.177500 11 C 3.836787 3.027859 3.002211 4.117199 4.967337 12 C 4.881837 4.030762 3.448465 4.191512 5.308349 13 C 5.613964 4.463139 3.581594 4.296803 5.684838 14 C 5.039316 3.732667 2.647134 3.345079 4.825269 15 C 3.623147 2.264314 1.393914 2.594673 3.853806 16 C 3.578897 2.311660 2.275255 3.680438 4.650461 17 H 4.543946 3.824104 4.018770 5.200173 5.976743 18 H 4.659185 4.031575 3.305434 3.671031 4.704357 19 H 6.421576 5.353341 4.321642 4.732813 6.155095 20 H 5.333367 4.164469 2.853205 3.025573 4.563252 21 H 5.753706 4.334282 3.383253 4.165089 5.624909 22 H 6.238254 5.001244 4.306027 5.218331 6.588456 23 H 5.758489 5.007295 4.533373 5.248918 6.305604 24 H 3.151961 2.765655 2.947887 3.864505 4.416034 25 H 1.110273 2.134488 3.228745 3.884331 3.473837 26 H 2.176274 2.976834 3.064662 2.764704 2.171527 27 H 2.776585 3.042760 2.910524 2.176187 1.107111 28 H 3.927673 3.286562 2.140159 1.108046 2.184466 29 H 4.352783 3.052882 3.171532 4.619487 5.588543 30 H 2.191440 1.086014 2.194143 3.491705 3.812347 6 7 8 9 10 6 C 0.000000 7 H 2.180302 0.000000 8 H 2.940874 4.517246 0.000000 9 H 2.179669 3.928272 2.420228 0.000000 10 H 1.104941 2.385776 3.887122 2.479854 0.000000 11 C 4.469834 4.790129 4.010465 5.753170 5.456081 12 C 5.117205 5.912113 3.735425 5.892353 6.152806 13 C 5.867337 6.546424 3.931539 6.275090 6.961513 14 C 5.305837 5.830344 3.290627 5.485477 6.404368 15 C 4.109940 4.386754 2.871331 4.707707 5.196549 16 C 4.439779 4.340861 3.918936 5.583195 5.468492 17 H 5.332390 5.414241 5.107904 6.782056 6.243781 18 H 4.565560 5.742277 2.996894 5.129588 5.566210 19 H 6.461283 7.388586 4.166596 6.584258 7.537092 20 H 5.303688 6.121368 2.826462 5.043476 6.369071 21 H 6.170243 6.423932 4.264653 6.331496 7.254180 22 H 6.694807 7.109834 4.968402 7.259114 7.786614 23 H 5.996077 6.798739 4.708934 6.835906 6.980102 24 H 3.666247 4.172644 3.741094 5.151896 4.572856 25 H 2.178552 1.768631 4.306535 4.321800 2.633002 26 H 1.106923 3.059678 2.748104 2.529962 1.770365 27 H 2.172962 2.824671 3.075499 1.770389 2.530142 28 H 3.480520 4.442904 1.770711 2.611399 4.329120 29 H 5.384595 4.956999 4.928425 6.562892 6.373616 30 H 3.496839 2.447917 4.250979 4.909599 4.297324 11 12 13 14 15 11 C 0.000000 12 C 1.565574 0.000000 13 C 2.636218 1.550337 0.000000 14 C 3.139548 2.624711 1.562931 0.000000 15 C 2.424243 2.662861 2.420815 1.481788 0.000000 16 C 1.496598 2.447912 2.684423 2.464933 1.434445 17 H 1.103747 2.210866 3.249705 3.971653 3.361377 18 H 2.177353 1.106106 2.169464 2.932340 2.907003 19 H 3.562035 2.173442 1.103601 2.188507 3.303780 20 H 3.929280 3.209505 2.213473 1.104151 2.146604 21 H 3.871210 3.482944 2.200218 1.105171 2.163363 22 H 2.952268 2.173040 1.105704 2.180300 2.991791 23 H 2.189685 1.103268 2.173060 3.553158 3.727064 24 H 1.104020 2.192898 3.468745 3.825778 2.889302 25 H 3.594697 4.803448 5.775853 5.479314 4.079772 26 H 4.073367 4.554587 5.494058 5.207234 4.151069 27 H 5.632543 6.105702 6.342520 5.289572 4.262012 28 H 4.908820 4.841224 4.603960 3.395052 2.958342 29 H 2.210514 3.129080 3.104291 2.924805 2.197687 30 H 3.294720 4.478725 4.782498 4.029300 2.588938 16 17 18 19 20 16 C 0.000000 17 H 2.152341 0.000000 18 H 3.050951 2.998868 0.000000 19 H 3.757635 4.157888 2.442314 0.000000 20 H 3.387636 4.861057 3.163199 2.359052 0.000000 21 H 2.944067 4.536034 3.962123 2.758274 1.771634 22 H 2.890339 3.230419 3.071131 1.772600 3.022202 23 H 3.306855 2.341907 1.774127 2.507053 4.129732 24 H 2.187466 1.767650 2.295275 4.269363 4.426154 25 H 3.670285 4.094989 4.650921 6.614487 5.898809 26 H 4.396626 4.921383 3.876129 5.998469 5.200355 27 H 5.067294 6.604253 5.620463 6.878594 5.054885 28 H 4.254659 5.987235 4.389912 4.938735 2.851321 29 H 1.080111 2.399931 3.932671 4.204306 3.971201 30 H 2.283195 3.865250 4.715591 5.776360 4.641716 21 22 23 24 25 21 H 0.000000 22 H 2.321715 0.000000 23 H 4.287302 2.446588 0.000000 24 H 4.681262 3.967941 2.771131 0.000000 25 H 6.224184 6.320753 5.522204 2.762045 0.000000 26 H 6.183501 6.368000 5.323094 3.162333 2.384689 27 H 5.928816 7.167090 7.144714 5.156491 3.840385 28 H 4.018964 5.487777 5.913278 4.822144 4.864294 29 H 3.024431 2.917878 3.795756 3.041974 4.390678 30 H 4.392421 5.100311 5.394223 3.257166 2.611889 26 27 28 29 30 26 H 0.000000 27 H 3.087080 0.000000 28 H 3.825310 2.419747 0.000000 29 H 5.415597 5.880987 5.065435 0.000000 30 H 3.993900 3.802948 4.045885 2.642252 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.297101 -1.290458 -0.283333 2 6 0 -1.082424 -0.753127 -0.973360 3 6 0 -0.506726 0.460644 -0.566950 4 6 0 -1.253427 1.522599 0.171709 5 6 0 -2.721639 1.122609 0.393644 6 6 0 -2.831827 -0.350726 0.812285 7 1 0 -3.094207 -1.486765 -1.030075 8 1 0 -0.759465 1.708762 1.147790 9 1 0 -3.178812 1.772743 1.160763 10 1 0 -3.883448 -0.601835 1.040172 11 6 0 1.456254 -1.563405 0.464169 12 6 0 2.264379 -0.481659 1.256495 13 6 0 2.940416 0.614171 0.392972 14 6 0 1.991484 1.334478 -0.618680 15 6 0 0.861149 0.399491 -0.828055 16 6 0 1.215921 -0.988697 -0.896623 17 1 0 2.028360 -2.504918 0.397050 18 1 0 1.571268 0.010846 1.963961 19 1 0 3.392147 1.366150 1.062601 20 1 0 1.644240 2.302042 -0.215701 21 1 0 2.537667 1.558816 -1.552895 22 1 0 3.770485 0.154690 -0.174871 23 1 0 3.037461 -0.982972 1.863313 24 1 0 0.529356 -1.800807 1.014950 25 1 0 -2.053533 -2.278419 0.160866 26 1 0 -2.263462 -0.511434 1.748454 27 1 0 -3.297255 1.287226 -0.537625 28 1 0 -1.196528 2.478475 -0.385812 29 1 0 1.814805 -1.373818 -1.708817 30 1 0 -0.817828 -1.254314 -1.899766 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7397288 0.6637106 0.5921999 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.2775155710 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= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\product opt TS pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.001825 -0.002441 -0.001375 Ang= -0.38 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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) = 0.904282481617E-01 A.U. after 16 cycles NFock= 15 Conv=0.32D-08 -V/T= 1.0021 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 -0.000056069 0.000099614 0.000098220 2 6 -0.000087780 -0.000010233 -0.000204922 3 6 0.000264318 -0.000126437 0.000215224 4 6 -0.000378830 0.000012882 -0.000039006 5 6 -0.000003155 0.000064612 0.000186977 6 6 0.000012819 -0.000190667 -0.000056240 7 1 0.000043322 0.000176697 0.000014431 8 1 -0.000021188 0.000075365 0.000035523 9 1 0.000003402 0.000012716 -0.000007317 10 1 -0.000040550 -0.000097958 -0.000102818 11 6 0.000006703 0.000087611 0.000105267 12 6 0.000069161 0.000039180 -0.000002081 13 6 0.000021468 -0.000003733 -0.000001424 14 6 -0.000030477 -0.000097358 0.000183337 15 6 -0.000059529 -0.000550285 -0.000276405 16 6 0.000222616 0.000526243 -0.000307237 17 1 0.000005585 -0.000005424 -0.000001751 18 1 0.000029946 -0.000002450 0.000030495 19 1 -0.000079451 0.000006416 0.000041729 20 1 0.000032128 -0.000055434 -0.000078941 21 1 0.000039747 0.000106383 -0.000022615 22 1 0.000046065 -0.000053554 0.000038635 23 1 0.000003924 0.000012861 -0.000026643 24 1 0.000089393 0.000002369 0.000003120 25 1 0.000048551 -0.000155973 0.000131082 26 1 -0.000101417 0.000068707 0.000008228 27 1 -0.000003109 0.000024892 0.000019995 28 1 0.000030830 0.000005803 0.000055591 29 1 0.000040714 0.000093804 0.000033478 30 1 -0.000149137 -0.000066649 -0.000073934 ------------------------------------------------------------------- Cartesian Forces: Max 0.000550285 RMS 0.000130026 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000534670 RMS 0.000077661 Search for a saddle point. Step number 39 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 22 23 24 25 26 31 32 33 34 35 37 38 39 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03246 0.00033 0.00110 0.00184 0.00291 Eigenvalues --- 0.00738 0.00862 0.01009 0.01309 0.01442 Eigenvalues --- 0.01768 0.02142 0.02433 0.02529 0.02987 Eigenvalues --- 0.03001 0.03052 0.03063 0.03102 0.03112 Eigenvalues --- 0.03246 0.03403 0.03422 0.03722 0.03830 Eigenvalues --- 0.04019 0.04380 0.04446 0.04828 0.05276 Eigenvalues --- 0.05617 0.05667 0.06223 0.06471 0.06524 Eigenvalues --- 0.06583 0.06651 0.06720 0.07044 0.07079 Eigenvalues --- 0.07199 0.07309 0.07633 0.08451 0.09195 Eigenvalues --- 0.09291 0.09570 0.09592 0.11300 0.13771 Eigenvalues --- 0.14201 0.16082 0.16190 0.22799 0.23879 Eigenvalues --- 0.24304 0.24489 0.25039 0.25150 0.25382 Eigenvalues --- 0.25406 0.25428 0.25431 0.25458 0.25466 Eigenvalues --- 0.25467 0.26025 0.26152 0.26687 0.27401 Eigenvalues --- 0.27418 0.27636 0.31093 0.31377 0.33804 Eigenvalues --- 0.34224 0.34330 0.34593 0.34787 0.38401 Eigenvalues --- 0.39138 0.45667 0.45781 0.57991 Eigenvectors required to have negative eigenvalues: R6 D24 D23 D37 A8 1 0.61940 0.25539 0.18702 -0.17920 0.17534 D20 D39 D33 D38 A62 1 0.16883 -0.15123 0.14909 -0.14341 -0.13602 RFO step: Lambda0=1.091989693D-11 Lambda=-2.26995424D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05794110 RMS(Int)= 0.00193961 Iteration 2 RMS(Cart)= 0.00251551 RMS(Int)= 0.00038788 Iteration 3 RMS(Cart)= 0.00000320 RMS(Int)= 0.00038787 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038787 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82847 -0.00021 0.00000 -0.00166 -0.00212 2.82636 R2 2.90883 0.00002 0.00000 -0.00101 -0.00130 2.90753 R3 2.09712 0.00001 0.00000 0.00119 0.00119 2.09830 R4 2.09811 0.00009 0.00000 -0.00027 -0.00027 2.09784 R5 2.65225 -0.00023 0.00000 0.00038 -0.00010 2.65214 R6 4.36840 -0.00026 0.00000 -0.01175 -0.01193 4.35647 R7 2.05227 -0.00001 0.00000 0.00023 0.00023 2.05250 R8 2.82255 -0.00032 0.00000 -0.00220 -0.00203 2.82052 R9 2.63412 -0.00023 0.00000 -0.00005 0.00019 2.63431 R10 2.90606 0.00003 0.00000 0.00222 0.00257 2.90863 R11 2.09699 -0.00001 0.00000 -0.00070 -0.00070 2.09629 R12 2.09390 0.00003 0.00000 0.00098 0.00098 2.09489 R13 2.90189 0.00022 0.00000 0.00373 0.00408 2.90597 R14 2.08740 0.00001 0.00000 -0.00007 -0.00007 2.08733 R15 2.09214 0.00002 0.00000 -0.00018 -0.00018 2.09196 R16 2.08804 0.00002 0.00000 -0.00106 -0.00106 2.08697 R17 2.09178 0.00004 0.00000 0.00054 0.00054 2.09232 R18 2.95851 -0.00009 0.00000 0.00045 0.00047 2.95897 R19 2.82816 -0.00018 0.00000 -0.00077 -0.00074 2.82742 R20 2.08578 0.00000 0.00000 -0.00050 -0.00050 2.08528 R21 2.08629 0.00007 0.00000 0.00162 0.00162 2.08792 R22 2.92971 -0.00005 0.00000 0.00057 0.00054 2.93025 R23 2.09024 0.00000 0.00000 -0.00031 -0.00031 2.08993 R24 2.08487 0.00000 0.00000 -0.00035 -0.00035 2.08452 R25 2.95351 -0.00009 0.00000 -0.00031 -0.00032 2.95320 R26 2.08550 0.00001 0.00000 -0.00051 -0.00051 2.08499 R27 2.08948 0.00000 0.00000 0.00019 0.00019 2.08967 R28 2.80017 -0.00008 0.00000 0.00013 0.00014 2.80032 R29 2.08654 0.00001 0.00000 0.00120 0.00120 2.08774 R30 2.08847 0.00000 0.00000 -0.00122 -0.00122 2.08725 R31 2.71071 -0.00053 0.00000 -0.00590 -0.00551 2.70519 R32 2.04111 -0.00001 0.00000 0.00063 0.00063 2.04174 A1 1.97239 -0.00013 0.00000 -0.01236 -0.01537 1.95702 A2 1.91367 0.00003 0.00000 -0.00241 -0.00159 1.91208 A3 1.90271 0.00002 0.00000 0.00710 0.00807 1.91078 A4 1.91497 0.00005 0.00000 -0.00187 -0.00118 1.91379 A5 1.91207 0.00005 0.00000 0.00887 0.00992 1.92199 A6 1.84354 -0.00002 0.00000 0.00174 0.00128 1.84482 A7 2.10580 0.00012 0.00000 -0.00218 -0.00287 2.10294 A8 2.42641 0.00005 0.00000 0.00820 0.00850 2.43491 A9 2.01010 -0.00001 0.00000 0.00117 0.00151 2.01161 A10 1.23523 -0.00011 0.00000 0.00056 0.00078 1.23601 A11 2.14859 -0.00010 0.00000 0.00071 0.00101 2.14960 A12 1.30679 -0.00001 0.00000 -0.00543 -0.00551 1.30129 A13 2.15677 0.00020 0.00000 0.01152 0.01007 2.16685 A14 1.88635 0.00006 0.00000 -0.00148 -0.00150 1.88484 A15 2.23244 -0.00026 0.00000 -0.01145 -0.01006 2.22238 A16 1.94307 -0.00018 0.00000 0.00294 0.00145 1.94453 A17 1.90895 0.00005 0.00000 0.00111 0.00159 1.91054 A18 1.91649 0.00005 0.00000 -0.00193 -0.00149 1.91500 A19 1.91950 0.00009 0.00000 0.00040 0.00073 1.92024 A20 1.92412 0.00003 0.00000 -0.00186 -0.00136 1.92276 A21 1.84938 -0.00003 0.00000 -0.00084 -0.00104 1.84834 A22 1.93628 0.00004 0.00000 0.00367 0.00283 1.93911 A23 1.92014 -0.00005 0.00000 -0.00231 -0.00177 1.91837 A24 1.91380 0.00001 0.00000 0.00005 0.00001 1.91381 A25 1.92375 0.00002 0.00000 0.00039 0.00061 1.92436 A26 1.91206 -0.00002 0.00000 -0.00133 -0.00105 1.91100 A27 1.85612 0.00001 0.00000 -0.00066 -0.00079 1.85533 A28 1.94633 -0.00007 0.00000 -0.01195 -0.01361 1.93272 A29 1.91631 -0.00001 0.00000 0.00420 0.00501 1.92131 A30 1.91237 0.00004 0.00000 0.00120 0.00137 1.91374 A31 1.92044 0.00007 0.00000 0.00498 0.00549 1.92593 A32 1.91030 -0.00001 0.00000 0.00071 0.00116 1.91146 A33 1.85591 -0.00002 0.00000 0.00154 0.00127 1.85717 A34 1.85222 0.00000 0.00000 -0.00469 -0.00469 1.84753 A35 1.93117 -0.00003 0.00000 0.00061 0.00065 1.93181 A36 1.90654 0.00005 0.00000 0.00258 0.00253 1.90906 A37 1.93426 0.00004 0.00000 0.00252 0.00248 1.93673 A38 1.98381 -0.00007 0.00000 -0.00252 -0.00247 1.98134 A39 1.85676 0.00001 0.00000 0.00161 0.00161 1.85837 A40 2.01705 -0.00006 0.00000 -0.00540 -0.00544 2.01161 A41 1.88378 0.00001 0.00000 0.00101 0.00103 1.88481 A42 1.90297 0.00002 0.00000 0.00141 0.00142 1.90438 A43 1.89101 0.00004 0.00000 0.00094 0.00091 1.89192 A44 1.89861 0.00000 0.00000 0.00179 0.00184 1.90046 A45 1.86462 -0.00001 0.00000 0.00065 0.00064 1.86526 A46 2.00593 -0.00009 0.00000 -0.00650 -0.00668 1.99926 A47 1.89880 0.00002 0.00000 0.00346 0.00353 1.90232 A48 1.89618 0.00004 0.00000 0.00020 0.00024 1.89642 A49 1.90418 0.00003 0.00000 0.00253 0.00258 1.90675 A50 1.89115 0.00002 0.00000 0.00092 0.00097 1.89212 A51 1.86239 -0.00002 0.00000 -0.00025 -0.00028 1.86211 A52 1.83776 -0.00001 0.00000 -0.00306 -0.00319 1.83456 A53 1.93753 -0.00005 0.00000 -0.00333 -0.00331 1.93421 A54 1.91840 0.00006 0.00000 0.00541 0.00543 1.92384 A55 1.94400 0.00001 0.00000 -0.00419 -0.00418 1.93982 A56 1.96669 -0.00001 0.00000 0.00561 0.00565 1.97233 A57 1.86090 -0.00001 0.00000 -0.00036 -0.00036 1.86054 A58 2.33841 -0.00004 0.00000 0.00246 0.00264 2.34105 A59 1.86932 0.00004 0.00000 -0.00201 -0.00216 1.86716 A60 2.01388 0.00002 0.00000 0.00065 0.00060 2.01449 A61 1.80182 -0.00011 0.00000 -0.00345 -0.00342 1.79841 A62 1.22076 0.00003 0.00000 0.00349 0.00343 1.22419 A63 2.16838 -0.00001 0.00000 -0.00176 -0.00172 2.16665 A64 1.94752 0.00000 0.00000 -0.00168 -0.00186 1.94567 A65 2.04627 0.00009 0.00000 0.00398 0.00393 2.05020 A66 2.11547 -0.00005 0.00000 -0.00176 -0.00155 2.11391 D1 0.04901 -0.00009 0.00000 -0.11645 -0.11621 -0.06720 D2 1.71856 -0.00010 0.00000 -0.11233 -0.11236 1.60619 D3 -2.89231 -0.00010 0.00000 -0.11495 -0.11455 -3.00686 D4 2.19125 -0.00009 0.00000 -0.12926 -0.12939 2.06185 D5 -2.42239 -0.00010 0.00000 -0.12514 -0.12555 -2.54794 D6 -0.75008 -0.00010 0.00000 -0.12776 -0.12774 -0.87781 D7 -2.08154 -0.00008 0.00000 -0.12455 -0.12423 -2.20578 D8 -0.41199 -0.00009 0.00000 -0.12043 -0.12039 -0.53239 D9 1.26032 -0.00010 0.00000 -0.12306 -0.12258 1.13774 D10 0.66901 0.00002 0.00000 0.11071 0.11052 0.77953 D11 2.80225 0.00006 0.00000 0.11188 0.11175 2.91400 D12 -1.44872 0.00006 0.00000 0.11685 0.11699 -1.33173 D13 -1.47251 0.00003 0.00000 0.12384 0.12396 -1.34855 D14 0.66074 0.00007 0.00000 0.12501 0.12519 0.78593 D15 2.69295 0.00007 0.00000 0.12998 0.13043 2.82338 D16 2.79430 0.00000 0.00000 0.11778 0.11743 2.91173 D17 -1.35564 0.00004 0.00000 0.11895 0.11866 -1.23698 D18 0.67658 0.00003 0.00000 0.12392 0.12390 0.80048 D19 -0.39915 -0.00001 0.00000 0.02095 0.02141 -0.37773 D20 2.61929 -0.00003 0.00000 0.00855 0.00898 2.62827 D21 -2.77772 -0.00002 0.00000 0.01134 0.01144 -2.76628 D22 0.24072 -0.00004 0.00000 -0.00106 -0.00099 0.23973 D23 2.52582 0.00002 0.00000 0.01935 0.01963 2.54545 D24 -0.73893 0.00000 0.00000 0.00695 0.00720 -0.73173 D25 -0.35021 -0.00001 0.00000 0.00189 0.00235 -0.34785 D26 -2.24298 -0.00005 0.00000 0.00220 0.00287 -2.24011 D27 2.03734 0.00000 0.00000 0.00214 0.00262 2.03996 D28 1.65613 0.00005 0.00000 0.00041 0.00013 1.65626 D29 -0.23664 0.00002 0.00000 0.00072 0.00064 -0.23600 D30 -2.23951 0.00006 0.00000 0.00066 0.00039 -2.23912 D31 -2.28996 0.00001 0.00000 0.00495 0.00498 -2.28497 D32 2.10045 -0.00002 0.00000 0.00526 0.00550 2.10596 D33 0.09759 0.00002 0.00000 0.00520 0.00525 0.10284 D34 -0.02173 0.00001 0.00000 0.07433 0.07440 0.05267 D35 2.10312 0.00003 0.00000 0.07751 0.07736 2.18049 D36 -2.15758 0.00005 0.00000 0.07604 0.07618 -2.08140 D37 -3.01477 -0.00001 0.00000 0.08806 0.08824 -2.92653 D38 -0.88991 0.00002 0.00000 0.09124 0.09121 -0.79871 D39 1.13257 0.00004 0.00000 0.08977 0.09002 1.22259 D40 -3.12908 -0.00004 0.00000 -0.00113 -0.00112 -3.13020 D41 -0.38931 0.00002 0.00000 0.00216 0.00210 -0.38721 D42 -0.11758 -0.00002 0.00000 -0.01207 -0.01218 -0.12977 D43 2.62219 0.00005 0.00000 -0.00878 -0.00897 2.61323 D44 0.74169 -0.00001 0.00000 -0.07090 -0.07100 0.67069 D45 2.87500 0.00000 0.00000 -0.06953 -0.06954 2.80546 D46 -1.37265 -0.00002 0.00000 -0.07165 -0.07152 -1.44418 D47 -1.37703 -0.00001 0.00000 -0.07453 -0.07448 -1.45151 D48 0.75628 0.00000 0.00000 -0.07316 -0.07302 0.68326 D49 2.79182 -0.00002 0.00000 -0.07527 -0.07501 2.71681 D50 2.87312 -0.00004 0.00000 -0.07265 -0.07285 2.80027 D51 -1.27676 -0.00003 0.00000 -0.07127 -0.07139 -1.34814 D52 0.75878 -0.00005 0.00000 -0.07339 -0.07337 0.68541 D53 -1.08371 -0.00005 0.00000 -0.02191 -0.02122 -1.10493 D54 3.06861 -0.00005 0.00000 -0.02260 -0.02213 3.04648 D55 1.03522 -0.00006 0.00000 -0.02775 -0.02754 1.00767 D56 3.06827 -0.00002 0.00000 -0.02172 -0.02131 3.04696 D57 0.93740 -0.00001 0.00000 -0.02242 -0.02222 0.91518 D58 -1.09599 -0.00003 0.00000 -0.02756 -0.02763 -1.12362 D59 1.03166 -0.00003 0.00000 -0.02036 -0.02008 1.01158 D60 -1.09920 -0.00002 0.00000 -0.02105 -0.02099 -1.12019 D61 -3.13260 -0.00003 0.00000 -0.02619 -0.02640 3.12419 D62 -0.30062 -0.00006 0.00000 -0.00317 -0.00308 -0.30371 D63 1.81889 -0.00004 0.00000 -0.00482 -0.00478 1.81411 D64 -2.44497 -0.00003 0.00000 -0.00277 -0.00272 -2.44769 D65 1.79887 -0.00003 0.00000 -0.00263 -0.00258 1.79629 D66 -2.36480 -0.00001 0.00000 -0.00428 -0.00428 -2.36907 D67 -0.34547 0.00000 0.00000 -0.00223 -0.00222 -0.34769 D68 -2.44590 0.00000 0.00000 0.00122 0.00128 -2.44462 D69 -0.32638 0.00001 0.00000 -0.00043 -0.00042 -0.32680 D70 1.69295 0.00002 0.00000 0.00162 0.00164 1.69458 D71 -2.00807 -0.00005 0.00000 -0.01249 -0.01241 -2.02049 D72 -0.72712 -0.00005 0.00000 -0.01011 -0.01011 -0.73722 D73 1.82355 -0.00001 0.00000 -0.01003 -0.00999 1.81356 D74 2.17762 -0.00003 0.00000 -0.01178 -0.01171 2.16591 D75 -2.82460 -0.00004 0.00000 -0.00939 -0.00941 -2.83401 D76 -0.27394 0.00000 0.00000 -0.00932 -0.00929 -0.28323 D77 0.08763 -0.00002 0.00000 -0.01394 -0.01388 0.07375 D78 1.36859 -0.00003 0.00000 -0.01155 -0.01157 1.35702 D79 -2.36393 0.00001 0.00000 -0.01148 -0.01145 -2.37539 D80 0.90624 0.00002 0.00000 0.02504 0.02504 0.93129 D81 3.04673 0.00002 0.00000 0.02645 0.02643 3.07316 D82 -1.21529 0.00003 0.00000 0.02813 0.02813 -1.18716 D83 -1.20938 0.00002 0.00000 0.02667 0.02670 -1.18268 D84 0.93111 0.00002 0.00000 0.02808 0.02808 0.95919 D85 2.95227 0.00003 0.00000 0.02976 0.02979 2.98206 D86 3.05289 0.00001 0.00000 0.02445 0.02447 3.07736 D87 -1.08981 0.00000 0.00000 0.02586 0.02586 -1.06395 D88 0.93135 0.00002 0.00000 0.02754 0.02756 0.95891 D89 -0.38356 -0.00004 0.00000 -0.02986 -0.02986 -0.41342 D90 1.72238 -0.00006 0.00000 -0.03859 -0.03859 1.68379 D91 -2.50627 -0.00006 0.00000 -0.03769 -0.03768 -2.54394 D92 -2.52116 -0.00003 0.00000 -0.03176 -0.03174 -2.55290 D93 -0.41522 -0.00005 0.00000 -0.04048 -0.04047 -0.45568 D94 1.63932 -0.00004 0.00000 -0.03958 -0.03956 1.59977 D95 1.74071 -0.00004 0.00000 -0.03332 -0.03333 1.70739 D96 -2.43653 -0.00005 0.00000 -0.04204 -0.04206 -2.47859 D97 -0.38199 -0.00005 0.00000 -0.04114 -0.04115 -0.42314 D98 2.03636 0.00001 0.00000 0.02140 0.02136 2.05772 D99 -0.67867 -0.00006 0.00000 0.01830 0.01835 -0.66032 D100 -0.06533 0.00006 0.00000 0.02958 0.02955 -0.03578 D101 -2.78035 0.00000 0.00000 0.02649 0.02654 -2.75382 D102 -2.15581 0.00007 0.00000 0.02913 0.02908 -2.12673 D103 1.41235 0.00000 0.00000 0.02603 0.02607 1.43842 D104 0.23537 -0.00003 0.00000 -0.00077 -0.00076 0.23461 D105 -1.45341 0.00009 0.00000 0.00132 0.00126 -1.45215 D106 2.30584 -0.00002 0.00000 -0.00097 -0.00097 2.30487 D107 3.06019 0.00001 0.00000 0.00244 0.00246 3.06265 D108 1.37141 0.00012 0.00000 0.00454 0.00448 1.37589 D109 -1.15252 0.00002 0.00000 0.00225 0.00225 -1.15027 Item Value Threshold Converged? Maximum Force 0.000535 0.000450 NO RMS Force 0.000078 0.000300 YES Maximum Displacement 0.301572 0.001800 NO RMS Displacement 0.058128 0.001200 NO Predicted change in Energy=-1.594149D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.170670 -1.522163 0.329178 2 6 0 1.065063 -0.780893 1.011161 3 6 0 0.612051 0.446805 0.503991 4 6 0 1.413831 1.329806 -0.393329 5 6 0 2.766816 0.688553 -0.750120 6 6 0 2.621193 -0.826830 -0.967287 7 1 0 3.034333 -1.619613 1.020206 8 1 0 0.837187 1.539016 -1.317600 9 1 0 3.182664 1.166368 -1.655016 10 1 0 3.575851 -1.258149 -1.316923 11 6 0 -1.624659 -1.416152 -0.201996 12 6 0 -2.363309 -0.331071 -1.055688 13 6 0 -2.861651 0.906349 -0.265201 14 6 0 -1.762212 1.618115 0.587354 15 6 0 -0.734912 0.579859 0.837563 16 6 0 -1.239009 -0.738747 1.075121 17 1 0 -2.287235 -2.276968 -0.007917 18 1 0 -1.668701 0.014690 -1.843774 19 1 0 -3.299958 1.631368 -0.972006 20 1 0 -1.335304 2.477239 0.039441 21 1 0 -2.201820 2.023111 1.516171 22 1 0 -3.677130 0.589244 0.411000 23 1 0 -3.221957 -0.797234 -1.567744 24 1 0 -0.762379 -1.806625 -0.771874 25 1 0 1.841516 -2.559791 0.111521 26 1 0 1.880480 -1.016284 -1.768139 27 1 0 3.494094 0.876996 0.062924 28 1 0 1.573404 2.312583 0.094122 29 1 0 -1.825383 -0.962325 1.954628 30 1 0 0.796241 -1.152572 1.995680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495643 0.000000 3 C 2.517277 1.403454 0.000000 4 C 3.037853 2.559157 1.492557 0.000000 5 C 2.531312 2.856108 2.504846 1.539180 0.000000 6 C 1.538597 2.517521 2.797044 2.537367 1.537776 7 H 1.110374 2.140457 3.225525 3.650094 2.921173 8 H 3.723019 3.295001 2.135838 1.109308 2.183756 9 H 3.491326 3.922316 3.433239 2.178838 1.104569 10 H 2.180341 3.457138 3.873849 3.496408 2.182991 11 C 3.833785 3.018262 2.995312 4.099917 4.900539 12 C 4.888100 4.028392 3.448254 4.178998 5.239389 13 C 5.619183 4.460378 3.587401 4.298312 5.653515 14 C 5.039400 3.732068 2.648781 3.336481 4.813005 15 C 3.622066 2.263116 1.394017 2.587395 3.846382 16 C 3.577161 2.305345 2.271155 3.670534 4.627670 17 H 4.533904 3.809811 4.010841 5.182205 5.906659 18 H 4.671660 4.032006 3.301598 3.651756 4.617790 19 H 6.447139 5.367063 4.345753 4.758741 6.143605 20 H 5.326444 4.161901 2.851431 3.010255 4.544248 21 H 5.752964 4.334743 3.380403 4.147264 5.621786 22 H 6.217838 4.972511 4.292553 5.207040 6.548474 23 H 5.762314 5.002955 4.532034 5.233936 6.224266 24 H 3.145793 2.751524 2.931695 3.836194 4.322222 25 H 1.110131 2.139325 3.271886 3.945473 3.485735 26 H 2.176893 2.905998 2.985316 2.758986 2.174493 27 H 2.752872 3.089974 2.947164 2.177314 1.107015 28 H 3.888091 3.266338 2.138532 1.108567 2.185052 29 H 4.350166 3.045936 3.167188 4.610778 5.579369 30 H 2.191547 1.086134 2.194782 3.500140 3.848678 6 7 8 9 10 6 C 0.000000 7 H 2.179294 0.000000 8 H 2.983726 4.502191 0.000000 9 H 2.181985 3.865295 2.398745 0.000000 10 H 1.104379 2.426122 3.914641 2.479352 0.000000 11 C 4.354334 4.820931 4.004781 5.647214 5.321027 12 C 5.009875 5.924881 3.716046 5.775754 6.016755 13 C 5.792962 6.541818 3.897334 6.207491 6.872598 14 C 5.254417 5.803196 3.223659 5.448311 6.355634 15 C 4.061982 4.367865 2.834820 4.680208 5.157787 16 C 4.368106 4.363530 3.901783 5.534826 5.401345 17 H 5.207298 5.459692 5.102844 6.670029 6.093215 18 H 4.458651 5.743854 2.979916 4.989762 5.422454 19 H 6.411145 7.393310 4.152581 6.535068 7.466259 20 H 5.252070 6.069581 2.727918 5.000159 6.317617 21 H 6.127902 6.397868 4.183320 6.307385 7.223197 22 H 6.601047 7.091821 4.926376 7.187369 7.681427 23 H 5.873996 6.820188 4.690126 6.699442 6.818031 24 H 3.527994 4.202564 3.748298 5.018166 4.406602 25 H 2.185149 1.769875 4.455478 4.336311 2.596660 26 H 1.107208 3.077377 2.796606 2.544100 1.770982 27 H 2.174009 2.713084 3.066475 1.769757 2.543522 28 H 3.475682 4.295825 1.770136 2.638751 4.330239 29 H 5.322404 4.992195 4.904433 6.530038 6.321699 30 H 3.495101 2.485705 4.268974 4.939643 4.325588 11 12 13 14 15 11 C 0.000000 12 C 1.565821 0.000000 13 C 2.632139 1.550621 0.000000 14 C 3.138275 2.619205 1.562764 0.000000 15 C 2.419998 2.658171 2.417789 1.481865 0.000000 16 C 1.496206 2.443481 2.671287 2.463018 1.431527 17 H 1.103485 2.211363 3.244944 3.975132 3.359465 18 H 2.178230 1.105944 2.170272 2.913779 2.894987 19 H 3.561870 2.176116 1.103330 2.190079 3.310539 20 H 3.911586 3.184762 2.211388 1.104786 2.144182 21 H 3.887640 3.490375 2.203593 1.104526 2.166865 22 H 2.934283 2.173541 1.105807 2.180961 2.972994 23 H 2.190819 1.103080 2.174542 3.550946 3.723880 24 H 1.104879 2.195629 3.467548 3.817854 2.878602 25 H 3.663410 4.900012 5.854557 5.537885 4.125836 26 H 3.859884 4.357390 5.333212 5.075196 4.022143 27 H 5.615188 6.084397 6.364277 5.334138 4.309623 28 H 4.921255 4.879414 4.666510 3.442658 2.980496 29 H 2.212978 3.122475 3.081142 2.920976 2.194377 30 H 3.280245 4.468609 4.767695 4.025639 2.585920 16 17 18 19 20 16 C 0.000000 17 H 2.153573 0.000000 18 H 3.045038 3.000775 0.000000 19 H 3.749091 4.150924 2.456548 0.000000 20 H 3.380010 4.848804 3.117980 2.366091 0.000000 21 H 2.957937 4.562984 3.950596 2.747798 1.771388 22 H 2.854655 3.212861 3.073745 1.772283 3.030962 23 H 3.304579 2.344436 1.774266 2.501818 4.106662 24 H 2.186077 1.769192 2.299473 4.277751 4.397495 25 H 3.705990 4.140150 4.772080 6.721205 5.955590 26 H 4.229937 4.696547 3.696662 5.872038 5.080680 27 H 5.102689 6.586066 5.570773 6.913703 5.087672 28 H 4.264110 5.998243 4.421199 5.034912 2.913877 29 H 1.080441 2.406902 3.925171 4.179330 3.967205 30 H 2.271766 3.845321 4.709548 5.773762 4.641754 21 22 23 24 25 21 H 0.000000 22 H 2.335363 0.000000 23 H 4.301809 2.458644 0.000000 24 H 4.687646 3.954132 2.775213 0.000000 25 H 6.270934 6.360941 5.618300 2.850950 0.000000 26 H 6.057210 6.181699 5.111068 2.932897 2.432500 27 H 5.989069 7.185431 7.111080 5.100614 3.813775 28 H 4.044544 5.535198 5.952163 4.813907 4.879776 29 H 3.040852 2.866901 3.792727 3.045757 4.403986 30 H 4.393548 5.055313 5.382395 3.242906 2.573503 26 27 28 29 30 26 H 0.000000 27 H 3.088858 0.000000 28 H 3.826704 2.398110 0.000000 29 H 5.253126 5.937885 5.073288 0.000000 30 H 3.919245 3.890128 4.028299 2.628839 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.320518 -1.261434 -0.327053 2 6 0 -1.086819 -0.746738 -0.997890 3 6 0 -0.510553 0.467559 -0.594056 4 6 0 -1.245441 1.541747 0.136552 5 6 0 -2.690313 1.117471 0.454998 6 6 0 -2.757554 -0.368016 0.846866 7 1 0 -3.144099 -1.333420 -1.068310 8 1 0 -0.706017 1.786518 1.074460 9 1 0 -3.096655 1.746056 1.267302 10 1 0 -3.780476 -0.634987 1.166256 11 6 0 1.415005 -1.558511 0.482585 12 6 0 2.233397 -0.478775 1.267568 13 6 0 2.937796 0.586320 0.387897 14 6 0 1.996655 1.321535 -0.620042 15 6 0 0.860625 0.394516 -0.834510 16 6 0 1.202472 -0.994608 -0.886894 17 1 0 1.970606 -2.510763 0.435649 18 1 0 1.541399 0.039986 1.956871 19 1 0 3.421346 1.330631 1.043273 20 1 0 1.651652 2.285074 -0.203968 21 1 0 2.543136 1.557175 -1.550531 22 1 0 3.746054 0.094225 -0.184265 23 1 0 2.989834 -0.982717 1.892573 24 1 0 0.474893 -1.770522 1.022954 25 1 0 -2.143899 -2.298516 0.027430 26 1 0 -2.099978 -0.550748 1.718711 27 1 0 -3.333957 1.296123 -0.427776 28 1 0 -1.244370 2.472171 -0.466136 29 1 0 1.809089 -1.390521 -1.688532 30 1 0 -0.807079 -1.262150 -1.912101 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7290021 0.6704714 0.6009087 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.9719538703 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= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\product opt TS pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.001254 -0.001478 0.002877 Ang= -0.40 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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) = 0.904346789150E-01 A.U. after 16 cycles NFock= 15 Conv=0.44D-08 -V/T= 1.0021 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 -0.000023370 -0.000358148 -0.000709067 2 6 -0.000159663 0.000669565 0.000821819 3 6 -0.000415616 -0.000147170 0.000051077 4 6 0.001151696 -0.000256405 -0.000156958 5 6 0.000041263 -0.000332188 -0.000472187 6 6 0.000228249 0.000590171 0.000131507 7 1 -0.000080104 -0.000145273 0.000075513 8 1 0.000022109 -0.000054425 -0.000071812 9 1 0.000002960 -0.000128657 -0.000008672 10 1 0.000017711 0.000177347 0.000079483 11 6 -0.000089428 -0.000435835 -0.000366658 12 6 -0.000280395 -0.000100592 -0.000088723 13 6 -0.000075421 0.000064215 -0.000046674 14 6 0.000098316 0.000375875 -0.000599534 15 6 0.000280707 0.001416965 0.000769449 16 6 -0.000651736 -0.001523596 0.000804237 17 1 0.000046536 -0.000034771 -0.000006184 18 1 -0.000009121 -0.000008512 -0.000028459 19 1 0.000063120 -0.000026849 -0.000028757 20 1 -0.000025257 0.000075478 0.000146790 21 1 -0.000097670 -0.000185957 0.000011993 22 1 -0.000017334 0.000027186 -0.000020318 23 1 -0.000002654 0.000022726 0.000014043 24 1 -0.000445608 0.000089590 -0.000011949 25 1 0.000213004 0.000447719 -0.000231586 26 1 0.000118230 0.000016346 0.000084647 27 1 -0.000043464 -0.000002949 -0.000067467 28 1 0.000034345 -0.000101004 -0.000050557 29 1 -0.000165663 -0.000222337 -0.000174132 30 1 0.000264258 0.000091485 0.000149135 ------------------------------------------------------------------- Cartesian Forces: Max 0.001523596 RMS 0.000366767 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001578837 RMS 0.000243162 Search for a saddle point. Step number 40 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 19 20 21 22 23 24 25 26 30 31 32 33 36 37 39 40 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03283 0.00079 0.00099 0.00183 0.00262 Eigenvalues --- 0.00733 0.00863 0.01010 0.01308 0.01445 Eigenvalues --- 0.01767 0.02144 0.02433 0.02530 0.02988 Eigenvalues --- 0.03002 0.03052 0.03063 0.03102 0.03112 Eigenvalues --- 0.03239 0.03403 0.03422 0.03722 0.03834 Eigenvalues --- 0.04032 0.04378 0.04443 0.04827 0.05282 Eigenvalues --- 0.05629 0.05684 0.06243 0.06472 0.06523 Eigenvalues --- 0.06587 0.06652 0.06717 0.07044 0.07079 Eigenvalues --- 0.07201 0.07308 0.07637 0.08448 0.09198 Eigenvalues --- 0.09304 0.09569 0.09593 0.11298 0.13797 Eigenvalues --- 0.14301 0.16082 0.16135 0.22827 0.23895 Eigenvalues --- 0.24311 0.24485 0.25040 0.25153 0.25384 Eigenvalues --- 0.25406 0.25429 0.25431 0.25459 0.25466 Eigenvalues --- 0.25484 0.26031 0.26152 0.26695 0.27388 Eigenvalues --- 0.27419 0.27645 0.31100 0.31375 0.33825 Eigenvalues --- 0.34271 0.34344 0.34592 0.34792 0.38393 Eigenvalues --- 0.39118 0.45675 0.45794 0.57984 Eigenvectors required to have negative eigenvalues: R6 D24 D23 D37 A8 1 0.62059 0.25530 0.18665 -0.17709 0.17398 D20 D39 D33 D38 A62 1 0.16774 -0.14917 0.14898 -0.14111 -0.13659 RFO step: Lambda0=7.610080434D-07 Lambda=-1.41730593D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02339330 RMS(Int)= 0.00029870 Iteration 2 RMS(Cart)= 0.00039258 RMS(Int)= 0.00006188 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00006188 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82636 0.00086 0.00000 0.00244 0.00235 2.82871 R2 2.90753 -0.00007 0.00000 0.00027 0.00021 2.90774 R3 2.09830 0.00000 0.00000 -0.00017 -0.00017 2.09813 R4 2.09784 -0.00044 0.00000 -0.00120 -0.00120 2.09665 R5 2.65214 -0.00003 0.00000 -0.00052 -0.00060 2.65155 R6 4.35647 0.00078 0.00000 0.00749 0.00746 4.36393 R7 2.05250 0.00004 0.00000 -0.00028 -0.00028 2.05222 R8 2.82052 0.00103 0.00000 0.00230 0.00234 2.82287 R9 2.63431 0.00063 0.00000 0.00009 0.00014 2.63445 R10 2.90863 -0.00022 0.00000 -0.00163 -0.00156 2.90707 R11 2.09629 0.00004 0.00000 0.00043 0.00043 2.09672 R12 2.09489 -0.00011 0.00000 -0.00047 -0.00047 2.09442 R13 2.90597 -0.00091 0.00000 -0.00357 -0.00352 2.90245 R14 2.08733 -0.00005 0.00000 0.00012 0.00012 2.08745 R15 2.09196 -0.00008 0.00000 -0.00004 -0.00004 2.09191 R16 2.08697 -0.00008 0.00000 0.00036 0.00036 2.08734 R17 2.09232 -0.00014 0.00000 -0.00023 -0.00023 2.09209 R18 2.95897 0.00028 0.00000 -0.00019 -0.00018 2.95879 R19 2.82742 0.00070 0.00000 0.00093 0.00093 2.82835 R20 2.08528 0.00000 0.00000 0.00032 0.00032 2.08560 R21 2.08792 -0.00037 0.00000 -0.00169 -0.00169 2.08623 R22 2.93025 0.00013 0.00000 -0.00053 -0.00054 2.92971 R23 2.08993 0.00001 0.00000 0.00026 0.00026 2.09019 R24 2.08452 -0.00001 0.00000 0.00009 0.00009 2.08461 R25 2.95320 0.00031 0.00000 0.00003 0.00003 2.95323 R26 2.08499 -0.00002 0.00000 0.00019 0.00019 2.08519 R27 2.08967 -0.00001 0.00000 -0.00001 -0.00001 2.08967 R28 2.80032 0.00029 0.00000 0.00025 0.00025 2.80057 R29 2.08774 -0.00002 0.00000 -0.00078 -0.00078 2.08696 R30 2.08725 -0.00002 0.00000 0.00078 0.00078 2.08804 R31 2.70519 0.00158 0.00000 0.00472 0.00478 2.70997 R32 2.04174 -0.00001 0.00000 -0.00040 -0.00040 2.04134 A1 1.95702 0.00050 0.00000 0.00919 0.00869 1.96571 A2 1.91208 -0.00015 0.00000 -0.00162 -0.00149 1.91059 A3 1.91078 -0.00003 0.00000 -0.00204 -0.00187 1.90891 A4 1.91379 -0.00019 0.00000 -0.00007 0.00006 1.91385 A5 1.92199 -0.00022 0.00000 -0.00567 -0.00550 1.91649 A6 1.84482 0.00008 0.00000 -0.00039 -0.00048 1.84434 A7 2.10294 -0.00044 0.00000 0.00020 0.00008 2.10302 A8 2.43491 -0.00015 0.00000 -0.00474 -0.00470 2.43021 A9 2.01161 0.00010 0.00000 -0.00074 -0.00068 2.01093 A10 1.23601 0.00040 0.00000 -0.00002 0.00002 1.23603 A11 2.14960 0.00033 0.00000 0.00045 0.00049 2.15009 A12 1.30129 -0.00001 0.00000 0.00446 0.00446 1.30574 A13 2.16685 -0.00056 0.00000 -0.00555 -0.00577 2.16108 A14 1.88484 -0.00009 0.00000 0.00076 0.00075 1.88559 A15 2.22238 0.00065 0.00000 0.00568 0.00589 2.22827 A16 1.94453 0.00064 0.00000 0.00312 0.00293 1.94746 A17 1.91054 -0.00016 0.00000 -0.00159 -0.00153 1.90901 A18 1.91500 -0.00020 0.00000 -0.00078 -0.00072 1.91427 A19 1.92024 -0.00027 0.00000 -0.00103 -0.00099 1.91925 A20 1.92276 -0.00018 0.00000 -0.00057 -0.00050 1.92226 A21 1.84834 0.00012 0.00000 0.00069 0.00066 1.84900 A22 1.93911 -0.00014 0.00000 -0.00118 -0.00131 1.93780 A23 1.91837 0.00022 0.00000 0.00076 0.00084 1.91921 A24 1.91381 -0.00008 0.00000 0.00002 0.00002 1.91383 A25 1.92436 -0.00009 0.00000 -0.00083 -0.00080 1.92356 A26 1.91100 0.00010 0.00000 0.00104 0.00108 1.91208 A27 1.85533 -0.00002 0.00000 0.00027 0.00025 1.85558 A28 1.93272 0.00007 0.00000 0.00653 0.00626 1.93898 A29 1.92131 0.00014 0.00000 -0.00200 -0.00187 1.91944 A30 1.91374 -0.00012 0.00000 -0.00120 -0.00116 1.91258 A31 1.92593 -0.00021 0.00000 -0.00227 -0.00218 1.92375 A32 1.91146 0.00008 0.00000 -0.00112 -0.00106 1.91041 A33 1.85717 0.00004 0.00000 -0.00025 -0.00029 1.85688 A34 1.84753 -0.00003 0.00000 0.00282 0.00282 1.85035 A35 1.93181 0.00014 0.00000 -0.00018 -0.00017 1.93165 A36 1.90906 -0.00022 0.00000 -0.00194 -0.00195 1.90711 A37 1.93673 -0.00012 0.00000 -0.00186 -0.00186 1.93487 A38 1.98134 0.00028 0.00000 0.00229 0.00230 1.98364 A39 1.85837 -0.00005 0.00000 -0.00119 -0.00120 1.85717 A40 2.01161 0.00016 0.00000 0.00251 0.00250 2.01411 A41 1.88481 -0.00005 0.00000 -0.00086 -0.00085 1.88396 A42 1.90438 -0.00003 0.00000 -0.00034 -0.00034 1.90405 A43 1.89192 -0.00010 0.00000 -0.00050 -0.00050 1.89141 A44 1.90046 -0.00001 0.00000 -0.00068 -0.00066 1.89979 A45 1.86526 0.00002 0.00000 -0.00033 -0.00033 1.86493 A46 1.99926 0.00031 0.00000 0.00354 0.00352 2.00277 A47 1.90232 -0.00006 0.00000 -0.00160 -0.00158 1.90074 A48 1.89642 -0.00014 0.00000 -0.00040 -0.00040 1.89602 A49 1.90675 -0.00009 0.00000 -0.00111 -0.00110 1.90565 A50 1.89212 -0.00008 0.00000 -0.00084 -0.00083 1.89129 A51 1.86211 0.00005 0.00000 0.00021 0.00021 1.86232 A52 1.83456 0.00009 0.00000 0.00250 0.00247 1.83703 A53 1.93421 0.00017 0.00000 0.00251 0.00251 1.93673 A54 1.92384 -0.00024 0.00000 -0.00388 -0.00388 1.91995 A55 1.93982 -0.00005 0.00000 0.00217 0.00217 1.94198 A56 1.97233 0.00001 0.00000 -0.00351 -0.00350 1.96883 A57 1.86054 0.00003 0.00000 0.00023 0.00024 1.86078 A58 2.34105 0.00014 0.00000 -0.00229 -0.00226 2.33879 A59 1.86716 -0.00008 0.00000 0.00126 0.00123 1.86839 A60 2.01449 -0.00011 0.00000 -0.00001 -0.00003 2.01446 A61 1.79841 0.00047 0.00000 0.00427 0.00428 1.80268 A62 1.22419 -0.00028 0.00000 -0.00252 -0.00253 1.22166 A63 2.16665 0.00009 0.00000 0.00079 0.00080 2.16746 A64 1.94567 0.00009 0.00000 0.00190 0.00187 1.94754 A65 2.05020 -0.00042 0.00000 -0.00384 -0.00384 2.04636 A66 2.11391 0.00021 0.00000 0.00094 0.00097 2.11489 D1 -0.06720 0.00018 0.00000 0.04772 0.04774 -0.01945 D2 1.60619 0.00021 0.00000 0.04455 0.04454 1.65073 D3 -3.00686 0.00022 0.00000 0.04820 0.04826 -2.95861 D4 2.06185 0.00016 0.00000 0.05268 0.05264 2.11450 D5 -2.54794 0.00019 0.00000 0.04951 0.04944 -2.49851 D6 -0.87781 0.00020 0.00000 0.05316 0.05316 -0.82465 D7 -2.20578 0.00014 0.00000 0.05015 0.05019 -2.15558 D8 -0.53239 0.00018 0.00000 0.04698 0.04699 -0.48540 D9 1.13774 0.00019 0.00000 0.05063 0.05071 1.18845 D10 0.77953 0.00006 0.00000 -0.04433 -0.04437 0.73516 D11 2.91400 -0.00006 0.00000 -0.04417 -0.04420 2.86980 D12 -1.33173 -0.00001 0.00000 -0.04634 -0.04633 -1.37806 D13 -1.34855 0.00005 0.00000 -0.04842 -0.04841 -1.39696 D14 0.78593 -0.00007 0.00000 -0.04826 -0.04824 0.73769 D15 2.82338 -0.00002 0.00000 -0.05043 -0.05036 2.77302 D16 2.91173 0.00020 0.00000 -0.04465 -0.04472 2.86701 D17 -1.23698 0.00008 0.00000 -0.04449 -0.04455 -1.28153 D18 0.80048 0.00013 0.00000 -0.04666 -0.04667 0.75380 D19 -0.37773 0.00006 0.00000 -0.01174 -0.01166 -0.38939 D20 2.62827 0.00010 0.00000 -0.00455 -0.00448 2.62379 D21 -2.76628 0.00009 0.00000 -0.00622 -0.00620 -2.77247 D22 0.23973 0.00013 0.00000 0.00097 0.00099 0.24071 D23 2.54545 -0.00002 0.00000 -0.01241 -0.01236 2.53309 D24 -0.73173 0.00002 0.00000 -0.00521 -0.00518 -0.73691 D25 -0.34785 0.00009 0.00000 0.00019 0.00025 -0.34760 D26 -2.24011 0.00017 0.00000 -0.00024 -0.00013 -2.24024 D27 2.03996 0.00009 0.00000 0.00015 0.00023 2.04018 D28 1.65626 -0.00016 0.00000 -0.00028 -0.00033 1.65592 D29 -0.23600 -0.00008 0.00000 -0.00071 -0.00072 -0.23672 D30 -2.23912 -0.00016 0.00000 -0.00032 -0.00036 -2.23948 D31 -2.28497 -0.00003 0.00000 -0.00306 -0.00306 -2.28803 D32 2.10596 0.00006 0.00000 -0.00348 -0.00344 2.10252 D33 0.10284 -0.00003 0.00000 -0.00310 -0.00309 0.09975 D34 0.05267 0.00004 0.00000 -0.02523 -0.02522 0.02745 D35 2.18049 0.00003 0.00000 -0.02555 -0.02557 2.15491 D36 -2.08140 -0.00003 0.00000 -0.02607 -0.02605 -2.10745 D37 -2.92653 0.00008 0.00000 -0.03321 -0.03318 -2.95970 D38 -0.79871 0.00006 0.00000 -0.03353 -0.03353 -0.83224 D39 1.22259 0.00001 0.00000 -0.03405 -0.03401 1.18858 D40 -3.13020 0.00010 0.00000 0.00131 0.00131 -3.12889 D41 -0.38721 -0.00010 0.00000 -0.00177 -0.00178 -0.38899 D42 -0.12977 0.00002 0.00000 0.00766 0.00766 -0.12211 D43 2.61323 -0.00018 0.00000 0.00458 0.00457 2.61779 D44 0.67069 0.00003 0.00000 0.02456 0.02454 0.69523 D45 2.80546 -0.00002 0.00000 0.02323 0.02323 2.82869 D46 -1.44418 0.00004 0.00000 0.02401 0.02403 -1.42015 D47 -1.45151 -0.00002 0.00000 0.02518 0.02519 -1.42632 D48 0.68326 -0.00007 0.00000 0.02386 0.02388 0.70714 D49 2.71681 -0.00001 0.00000 0.02464 0.02468 2.74149 D50 2.80027 0.00009 0.00000 0.02529 0.02526 2.82553 D51 -1.34814 0.00004 0.00000 0.02397 0.02395 -1.32419 D52 0.68541 0.00011 0.00000 0.02474 0.02475 0.71015 D53 -1.10493 0.00021 0.00000 0.01146 0.01155 -1.09338 D54 3.04648 0.00013 0.00000 0.01112 0.01119 3.05767 D55 1.00767 0.00016 0.00000 0.01342 0.01344 1.02111 D56 3.04696 0.00008 0.00000 0.01186 0.01192 3.05888 D57 0.91518 0.00000 0.00000 0.01152 0.01155 0.92674 D58 -1.12362 0.00004 0.00000 0.01382 0.01381 -1.10982 D59 1.01158 0.00009 0.00000 0.01140 0.01144 1.02303 D60 -1.12019 0.00001 0.00000 0.01107 0.01108 -1.10912 D61 3.12419 0.00004 0.00000 0.01336 0.01333 3.13752 D62 -0.30371 0.00019 0.00000 0.00118 0.00119 -0.30252 D63 1.81411 0.00013 0.00000 0.00156 0.00157 1.81568 D64 -2.44769 0.00011 0.00000 0.00053 0.00054 -2.44715 D65 1.79629 0.00011 0.00000 0.00055 0.00056 1.79685 D66 -2.36907 0.00005 0.00000 0.00094 0.00094 -2.36814 D67 -0.34769 0.00003 0.00000 -0.00009 -0.00009 -0.34778 D68 -2.44462 0.00000 0.00000 -0.00218 -0.00217 -2.44679 D69 -0.32680 -0.00006 0.00000 -0.00179 -0.00179 -0.32859 D70 1.69458 -0.00008 0.00000 -0.00282 -0.00282 1.69177 D71 -2.02049 0.00025 0.00000 0.00701 0.00702 -2.01346 D72 -0.73722 0.00011 0.00000 0.00598 0.00599 -0.73124 D73 1.81356 0.00002 0.00000 0.00495 0.00495 1.81851 D74 2.16591 0.00016 0.00000 0.00653 0.00654 2.17245 D75 -2.83401 0.00003 0.00000 0.00550 0.00550 -2.82851 D76 -0.28323 -0.00007 0.00000 0.00447 0.00447 -0.27876 D77 0.07375 0.00012 0.00000 0.00783 0.00784 0.08159 D78 1.35702 -0.00002 0.00000 0.00680 0.00680 1.36382 D79 -2.37539 -0.00011 0.00000 0.00576 0.00577 -2.36962 D80 0.93129 -0.00005 0.00000 -0.01129 -0.01129 0.91999 D81 3.07316 -0.00001 0.00000 -0.01147 -0.01148 3.06169 D82 -1.18716 -0.00005 0.00000 -0.01231 -0.01230 -1.19946 D83 -1.18268 -0.00002 0.00000 -0.01150 -0.01149 -1.19417 D84 0.95919 0.00002 0.00000 -0.01168 -0.01167 0.94752 D85 2.98206 -0.00002 0.00000 -0.01251 -0.01250 2.96955 D86 3.07736 0.00001 0.00000 -0.01048 -0.01047 3.06689 D87 -1.06395 0.00006 0.00000 -0.01065 -0.01066 -1.07461 D88 0.95891 0.00001 0.00000 -0.01149 -0.01148 0.94743 D89 -0.41342 0.00005 0.00000 0.01252 0.01253 -0.40089 D90 1.68379 0.00013 0.00000 0.01795 0.01796 1.70175 D91 -2.54394 0.00012 0.00000 0.01736 0.01737 -2.52657 D92 -2.55290 -0.00002 0.00000 0.01296 0.01296 -2.53993 D93 -0.45568 0.00006 0.00000 0.01838 0.01839 -0.43729 D94 1.59977 0.00005 0.00000 0.01780 0.01780 1.61757 D95 1.70739 0.00001 0.00000 0.01376 0.01376 1.72115 D96 -2.47859 0.00009 0.00000 0.01919 0.01919 -2.45940 D97 -0.42314 0.00008 0.00000 0.01860 0.01860 -0.40454 D98 2.05772 0.00010 0.00000 -0.00880 -0.00880 2.04892 D99 -0.66032 0.00030 0.00000 -0.00568 -0.00567 -0.66599 D100 -0.03578 -0.00013 0.00000 -0.01447 -0.01448 -0.05026 D101 -2.75382 0.00007 0.00000 -0.01135 -0.01135 -2.76516 D102 -2.12673 -0.00013 0.00000 -0.01390 -0.01390 -2.14063 D103 1.43842 0.00007 0.00000 -0.01078 -0.01077 1.42764 D104 0.23461 0.00004 0.00000 0.00074 0.00074 0.23535 D105 -1.45215 -0.00036 0.00000 -0.00255 -0.00256 -1.45471 D106 2.30487 -0.00001 0.00000 0.00035 0.00036 2.30523 D107 3.06265 -0.00005 0.00000 -0.00235 -0.00235 3.06030 D108 1.37589 -0.00045 0.00000 -0.00564 -0.00565 1.37024 D109 -1.15027 -0.00010 0.00000 -0.00274 -0.00274 -1.15300 Item Value Threshold Converged? Maximum Force 0.001579 0.000450 NO RMS Force 0.000243 0.000300 YES Maximum Displacement 0.122680 0.001800 NO RMS Displacement 0.023367 0.001200 NO Predicted change in Energy=-7.463651D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.163957 -1.527155 0.309100 2 6 0 1.066919 -0.779743 1.000877 3 6 0 0.609317 0.445312 0.492315 4 6 0 1.413714 1.323895 -0.409054 5 6 0 2.780821 0.698858 -0.735992 6 6 0 2.654500 -0.814843 -0.963539 7 1 0 3.014032 -1.668515 1.009183 8 1 0 0.847499 1.507632 -1.345383 9 1 0 3.213551 1.184224 -1.628952 10 1 0 3.625202 -1.235536 -1.281083 11 6 0 -1.641760 -1.420669 -0.188169 12 6 0 -2.380061 -0.337969 -1.045002 13 6 0 -2.864806 0.910799 -0.264527 14 6 0 -1.762110 1.619081 0.586754 15 6 0 -0.734917 0.580358 0.836239 16 6 0 -1.240572 -0.738828 1.082363 17 1 0 -2.308565 -2.275551 0.018211 18 1 0 -1.689085 -0.004550 -1.841743 19 1 0 -3.292505 1.635013 -0.978777 20 1 0 -1.336345 2.481147 0.043428 21 1 0 -2.202140 2.018706 1.518188 22 1 0 -3.685998 0.608223 0.411412 23 1 0 -3.245623 -0.803111 -1.546339 24 1 0 -0.789417 -1.821855 -0.763792 25 1 0 1.811019 -2.548152 0.056148 26 1 0 1.945400 -1.005318 -1.792115 27 1 0 3.486384 0.890992 0.095089 28 1 0 1.551370 2.317035 0.063275 29 1 0 -1.820695 -0.959364 1.966511 30 1 0 0.810686 -1.145428 1.990821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496888 0.000000 3 C 2.518154 1.403138 0.000000 4 C 3.034320 2.556065 1.493797 0.000000 5 C 2.535325 2.853145 2.507679 1.538357 0.000000 6 C 1.538710 2.525980 2.808963 2.534010 1.535912 7 H 1.110281 2.140381 3.243157 3.677898 2.950335 8 H 3.698690 3.284077 2.135974 1.109536 2.182477 9 H 3.494176 3.921887 3.439157 2.178778 1.104632 10 H 2.179211 3.458309 3.881462 3.493108 2.179904 11 C 3.839544 3.026806 3.002047 4.113069 4.934746 12 C 4.888340 4.032674 3.451558 4.190341 5.273064 13 C 5.617929 4.462919 3.585947 4.300845 5.669241 14 C 5.038839 3.732193 2.647701 3.341351 4.820238 15 C 3.622562 2.263536 1.394089 2.592337 3.853098 16 C 3.579136 2.309292 2.274298 3.677552 4.641654 17 H 4.544026 3.820598 4.017699 5.195569 5.942877 18 H 4.668018 4.034473 3.306487 3.666705 4.658060 19 H 6.436686 5.362337 4.336325 4.750776 6.149847 20 H 5.328150 4.162426 2.851618 3.017746 4.553581 21 H 5.753071 4.334244 3.381164 4.155889 5.626120 22 H 6.228346 4.986396 4.299165 5.214635 6.568447 23 H 5.764586 5.008680 4.535993 5.246617 6.263433 24 H 3.156004 2.765147 2.945217 3.856860 4.370510 25 H 1.109498 2.138567 3.255020 3.920078 3.480096 26 H 2.176049 2.936566 3.017957 2.760577 2.171989 27 H 2.764426 3.076625 2.938356 2.176586 1.106993 28 H 3.900447 3.271670 2.138898 1.108318 2.183775 29 H 4.352798 3.050086 3.170383 4.617140 5.588127 30 H 2.192087 1.085988 2.194658 3.495797 3.836448 6 7 8 9 10 6 C 0.000000 7 H 2.179369 0.000000 8 H 2.967313 4.508409 0.000000 9 H 2.179812 3.890717 2.404830 0.000000 10 H 1.104571 2.409630 3.904451 2.479053 0.000000 11 C 4.407502 4.813676 4.013788 5.695205 5.382343 12 C 5.057752 5.923367 3.730096 5.826368 6.076557 13 C 5.824878 6.544916 3.912246 6.235611 6.910886 14 C 5.275779 5.813628 3.248943 5.464033 6.376581 15 C 4.083373 4.375152 2.850149 4.693849 5.176017 16 C 4.400350 4.355609 3.911594 5.557749 5.432159 17 H 5.265883 5.447987 5.112006 6.721381 6.162742 18 H 4.504948 5.745944 2.994549 5.049189 5.483732 19 H 6.431867 7.391731 4.158156 6.553984 7.495740 20 H 5.272986 6.089183 2.765086 5.018009 6.339164 21 H 6.146130 6.408052 4.214443 6.319063 7.237673 22 H 6.642103 7.101498 4.944478 7.217939 7.727719 23 H 5.928849 6.816369 4.704632 6.758495 6.889527 24 H 3.593680 4.199187 3.755426 5.080232 4.483327 25 H 2.180729 1.768977 4.397958 4.328658 2.608143 26 H 1.107088 3.070680 2.778466 2.535532 1.770844 27 H 2.173154 2.758579 3.069026 1.769955 2.536778 28 H 3.475616 4.349566 1.770560 2.628638 4.327682 29 H 5.351023 4.979353 4.916703 6.547209 6.346726 30 H 3.498168 2.468191 4.262667 4.929888 4.316825 11 12 13 14 15 11 C 0.000000 12 C 1.565724 0.000000 13 C 2.633897 1.550336 0.000000 14 C 3.139278 2.621934 1.562779 0.000000 15 C 2.424022 2.662498 2.420187 1.481997 0.000000 16 C 1.496700 2.446387 2.678343 2.465232 1.434056 17 H 1.103652 2.211280 3.246871 3.973665 3.361809 18 H 2.177599 1.106080 2.169745 2.922175 2.902437 19 H 3.561912 2.174764 1.103433 2.189349 3.308752 20 H 3.920597 3.197099 2.212922 1.104372 2.145522 21 H 3.880074 3.486476 2.201058 1.104941 2.164865 22 H 2.941906 2.172992 1.105804 2.180349 2.981633 23 H 2.190520 1.103128 2.173833 3.552170 3.727507 24 H 1.103984 2.193433 3.467550 3.822322 2.886814 25 H 3.640410 4.864421 5.824990 5.514945 4.108272 26 H 3.951313 4.439949 5.398436 5.127585 4.075133 27 H 5.632217 6.101257 6.361394 5.321517 4.297113 28 H 4.922370 4.871701 4.646241 3.426415 2.973319 29 H 2.210761 3.125418 3.092767 2.924986 2.197083 30 H 3.292149 4.477620 4.777437 4.029044 2.588491 16 17 18 19 20 16 C 0.000000 17 H 2.152800 0.000000 18 H 3.048069 3.000105 0.000000 19 H 3.754178 4.153870 2.450273 0.000000 20 H 3.384789 4.855103 3.139584 2.363770 0.000000 21 H 2.952719 4.549934 3.955493 2.751536 1.771545 22 H 2.871382 3.219951 3.072436 1.772501 3.027231 23 H 3.306726 2.343922 1.774196 2.503753 4.118137 24 H 2.187413 1.767818 2.296514 4.273360 4.412092 25 H 3.693098 4.128768 4.724683 6.679513 5.932951 26 H 4.299309 4.794476 3.770077 5.921868 5.127817 27 H 5.096581 6.604116 5.598107 6.903629 5.078383 28 H 4.262837 5.999415 4.418076 5.001415 2.892442 29 H 1.080230 2.401299 3.928332 4.191866 3.971141 30 H 2.279973 3.859805 4.715825 5.778022 4.642642 21 22 23 24 25 21 H 0.000000 22 H 2.327284 0.000000 23 H 4.294512 2.453280 0.000000 24 H 4.685416 3.959365 2.771853 0.000000 25 H 6.252934 6.348709 5.584152 2.821714 0.000000 26 H 6.107775 6.258730 5.200770 3.033712 2.411321 27 H 5.971286 7.184921 7.133316 5.136116 3.825713 28 H 4.036658 5.520078 5.944519 4.826358 4.872115 29 H 3.035687 2.890505 3.794067 3.043350 4.400349 30 H 4.394569 5.078385 5.392803 3.256651 2.590610 26 27 28 29 30 26 H 0.000000 27 H 3.087421 0.000000 28 H 3.825671 2.403932 0.000000 29 H 5.320982 5.923776 5.072269 0.000000 30 H 3.951938 3.860074 4.031463 2.638062 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.310512 -1.274157 -0.308809 2 6 0 -1.084618 -0.749937 -0.989288 3 6 0 -0.509432 0.464064 -0.584126 4 6 0 -1.252971 1.532985 0.147984 5 6 0 -2.706785 1.117912 0.432031 6 6 0 -2.788787 -0.362079 0.834430 7 1 0 -3.124062 -1.396200 -1.054441 8 1 0 -0.730434 1.758625 1.100409 9 1 0 -3.131833 1.754148 1.228743 10 1 0 -3.823702 -0.623834 1.118178 11 6 0 1.437228 -1.561088 0.474913 12 6 0 2.249402 -0.479166 1.263144 13 6 0 2.938717 0.601287 0.390787 14 6 0 1.992874 1.328710 -0.618429 15 6 0 0.860652 0.396809 -0.832788 16 6 0 1.209751 -0.992891 -0.890926 17 1 0 2.002169 -2.507462 0.417775 18 1 0 1.555755 0.026430 1.960739 19 1 0 3.407284 1.349650 1.052575 20 1 0 1.645392 2.293765 -0.209087 21 1 0 2.540005 1.559410 -1.550265 22 1 0 3.757267 0.125061 -0.180168 23 1 0 3.014280 -0.980524 1.879986 24 1 0 0.505066 -1.786873 1.021608 25 1 0 -2.107332 -2.292297 0.082461 26 1 0 -2.165289 -0.535111 1.732737 27 1 0 -3.326408 1.291862 -0.468658 28 1 0 -1.232271 2.471983 -0.440423 29 1 0 1.813723 -1.384492 -1.696384 30 1 0 -0.812726 -1.258835 -1.909325 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7321069 0.6668827 0.5966505 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.5722551515 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= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\product opt TS pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000549 0.000518 -0.001652 Ang= 0.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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) = 0.903668015397E-01 A.U. after 15 cycles NFock= 14 Conv=0.73D-08 -V/T= 1.0021 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 0.000049290 0.000087930 0.000156603 2 6 0.000123995 -0.000253272 -0.000056738 3 6 -0.000044589 0.000196997 -0.000071441 4 6 -0.000143570 0.000018158 0.000026165 5 6 0.000006580 0.000055080 0.000043292 6 6 -0.000122173 -0.000045590 0.000001734 7 1 -0.000001542 -0.000043858 -0.000000867 8 1 -0.000005774 0.000005419 0.000001235 9 1 0.000007353 0.000024071 0.000002624 10 1 0.000011314 -0.000010381 0.000008172 11 6 -0.000045810 0.000058326 0.000052738 12 6 0.000039981 0.000015386 0.000013059 13 6 -0.000001658 0.000003872 -0.000000766 14 6 -0.000006171 -0.000037893 0.000046836 15 6 0.000002180 -0.000187852 -0.000108793 16 6 0.000114684 0.000151984 -0.000066953 17 1 0.000004861 -0.000005417 -0.000007849 18 1 -0.000009548 -0.000002838 -0.000005639 19 1 0.000000920 0.000003151 0.000000135 20 1 0.000000248 -0.000008998 -0.000016880 21 1 0.000009670 0.000016670 -0.000000105 22 1 -0.000004470 0.000000369 -0.000003290 23 1 -0.000004900 -0.000002867 0.000012732 24 1 0.000074213 -0.000000962 -0.000010966 25 1 -0.000074130 -0.000054424 -0.000014894 26 1 -0.000000240 -0.000024839 -0.000018368 27 1 0.000008037 -0.000004550 0.000014549 28 1 -0.000013410 0.000017751 0.000002921 29 1 0.000020749 0.000029194 0.000014167 30 1 0.000003910 -0.000000617 -0.000013414 ------------------------------------------------------------------- Cartesian Forces: Max 0.000253272 RMS 0.000060612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000177816 RMS 0.000035135 Search for a saddle point. Step number 41 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 19 20 21 22 23 24 25 26 31 32 33 35 36 37 39 40 41 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.03360 0.00056 0.00110 0.00185 0.00283 Eigenvalues --- 0.00717 0.00882 0.01005 0.01310 0.01434 Eigenvalues --- 0.01766 0.02128 0.02433 0.02527 0.02990 Eigenvalues --- 0.03001 0.03052 0.03063 0.03102 0.03112 Eigenvalues --- 0.03255 0.03403 0.03422 0.03726 0.03840 Eigenvalues --- 0.04041 0.04378 0.04445 0.04829 0.05288 Eigenvalues --- 0.05632 0.05702 0.06266 0.06475 0.06524 Eigenvalues --- 0.06597 0.06652 0.06721 0.07044 0.07079 Eigenvalues --- 0.07202 0.07308 0.07638 0.08454 0.09200 Eigenvalues --- 0.09315 0.09570 0.09596 0.11309 0.13787 Eigenvalues --- 0.14337 0.16092 0.16161 0.22931 0.23903 Eigenvalues --- 0.24322 0.24491 0.25056 0.25168 0.25389 Eigenvalues --- 0.25406 0.25430 0.25431 0.25459 0.25466 Eigenvalues --- 0.25550 0.26039 0.26156 0.26703 0.27405 Eigenvalues --- 0.27419 0.27671 0.31102 0.31381 0.33858 Eigenvalues --- 0.34316 0.34477 0.34608 0.34808 0.38402 Eigenvalues --- 0.39133 0.45688 0.45828 0.58018 Eigenvectors required to have negative eigenvalues: R6 D24 D23 A8 D37 1 0.62624 0.25239 0.18398 0.17178 -0.17020 D20 D33 D39 A62 D38 1 0.16083 0.15284 -0.13952 -0.13736 -0.13220 RFO step: Lambda0=1.452691576D-07 Lambda=-3.17400113D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00490350 RMS(Int)= 0.00001359 Iteration 2 RMS(Cart)= 0.00001756 RMS(Int)= 0.00000233 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000233 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82871 -0.00018 0.00000 -0.00067 -0.00067 2.82804 R2 2.90774 0.00001 0.00000 0.00025 0.00025 2.90799 R3 2.09813 0.00000 0.00000 -0.00027 -0.00027 2.09786 R4 2.09665 0.00008 0.00000 0.00076 0.00076 2.09740 R5 2.65155 0.00016 0.00000 0.00052 0.00052 2.65206 R6 4.36393 -0.00009 0.00000 0.00125 0.00125 4.36518 R7 2.05222 -0.00001 0.00000 -0.00001 -0.00001 2.05221 R8 2.82287 -0.00015 0.00000 -0.00057 -0.00057 2.82229 R9 2.63445 -0.00012 0.00000 -0.00019 -0.00019 2.63426 R10 2.90707 0.00003 0.00000 0.00003 0.00003 2.90710 R11 2.09672 0.00000 0.00000 -0.00001 -0.00001 2.09671 R12 2.09442 0.00002 0.00000 -0.00002 -0.00002 2.09439 R13 2.90245 0.00013 0.00000 0.00057 0.00058 2.90303 R14 2.08745 0.00001 0.00000 -0.00007 -0.00007 2.08738 R15 2.09191 0.00002 0.00000 0.00009 0.00009 2.09200 R16 2.08734 0.00001 0.00000 0.00011 0.00011 2.08745 R17 2.09209 0.00002 0.00000 -0.00002 -0.00002 2.09207 R18 2.95879 -0.00002 0.00000 0.00003 0.00003 2.95882 R19 2.82835 -0.00006 0.00000 -0.00022 -0.00022 2.82813 R20 2.08560 0.00000 0.00000 -0.00009 -0.00009 2.08551 R21 2.08623 0.00006 0.00000 0.00043 0.00043 2.08666 R22 2.92971 -0.00002 0.00000 0.00007 0.00007 2.92978 R23 2.09019 0.00000 0.00000 -0.00007 -0.00007 2.09012 R24 2.08461 0.00000 0.00000 0.00002 0.00002 2.08463 R25 2.95323 -0.00003 0.00000 -0.00004 -0.00004 2.95319 R26 2.08519 0.00000 0.00000 -0.00001 -0.00001 2.08518 R27 2.08967 0.00000 0.00000 0.00000 0.00000 2.08967 R28 2.80057 -0.00002 0.00000 0.00005 0.00005 2.80062 R29 2.08696 0.00000 0.00000 0.00010 0.00010 2.08706 R30 2.08804 0.00000 0.00000 -0.00009 -0.00009 2.08795 R31 2.70997 -0.00016 0.00000 -0.00109 -0.00109 2.70888 R32 2.04134 -0.00001 0.00000 -0.00001 -0.00001 2.04133 A1 1.96571 -0.00009 0.00000 -0.00004 -0.00006 1.96565 A2 1.91059 0.00003 0.00000 0.00124 0.00125 1.91183 A3 1.90891 0.00001 0.00000 -0.00140 -0.00140 1.90751 A4 1.91385 0.00005 0.00000 0.00063 0.00063 1.91448 A5 1.91649 0.00003 0.00000 -0.00029 -0.00029 1.91620 A6 1.84434 -0.00002 0.00000 -0.00014 -0.00014 1.84420 A7 2.10302 0.00006 0.00000 0.00089 0.00089 2.10391 A8 2.43021 0.00001 0.00000 0.00014 0.00014 2.43036 A9 2.01093 -0.00002 0.00000 -0.00005 -0.00005 2.01088 A10 1.23603 -0.00006 0.00000 -0.00054 -0.00054 1.23549 A11 2.15009 -0.00003 0.00000 -0.00055 -0.00055 2.14955 A12 1.30574 0.00002 0.00000 -0.00108 -0.00108 1.30466 A13 2.16108 0.00007 0.00000 0.00021 0.00020 2.16128 A14 1.88559 -0.00001 0.00000 0.00031 0.00031 1.88591 A15 2.22827 -0.00006 0.00000 -0.00058 -0.00057 2.22770 A16 1.94746 -0.00009 0.00000 -0.00174 -0.00175 1.94571 A17 1.90901 0.00002 0.00000 0.00030 0.00030 1.90932 A18 1.91427 0.00003 0.00000 0.00070 0.00070 1.91498 A19 1.91925 0.00004 0.00000 0.00030 0.00031 1.91955 A20 1.92226 0.00003 0.00000 0.00059 0.00059 1.92285 A21 1.84900 -0.00002 0.00000 -0.00006 -0.00006 1.84895 A22 1.93780 0.00000 0.00000 -0.00045 -0.00046 1.93735 A23 1.91921 -0.00003 0.00000 0.00019 0.00019 1.91940 A24 1.91383 0.00003 0.00000 0.00001 0.00001 1.91384 A25 1.92356 0.00003 0.00000 0.00041 0.00041 1.92397 A26 1.91208 -0.00002 0.00000 -0.00025 -0.00025 1.91184 A27 1.85558 0.00000 0.00000 0.00012 0.00012 1.85569 A28 1.93898 0.00004 0.00000 0.00067 0.00066 1.93964 A29 1.91944 -0.00005 0.00000 -0.00048 -0.00048 1.91896 A30 1.91258 0.00001 0.00000 0.00015 0.00015 1.91273 A31 1.92375 0.00001 0.00000 -0.00039 -0.00038 1.92337 A32 1.91041 -0.00002 0.00000 0.00019 0.00019 1.91060 A33 1.85688 0.00000 0.00000 -0.00017 -0.00017 1.85670 A34 1.85035 0.00001 0.00000 -0.00024 -0.00024 1.85010 A35 1.93165 -0.00002 0.00000 0.00011 0.00011 1.93176 A36 1.90711 0.00002 0.00000 0.00010 0.00009 1.90721 A37 1.93487 0.00001 0.00000 0.00049 0.00049 1.93536 A38 1.98364 -0.00004 0.00000 -0.00060 -0.00060 1.98304 A39 1.85717 0.00001 0.00000 0.00015 0.00015 1.85733 A40 2.01411 -0.00001 0.00000 0.00003 0.00003 2.01413 A41 1.88396 0.00000 0.00000 0.00014 0.00014 1.88409 A42 1.90405 0.00000 0.00000 -0.00012 -0.00012 1.90393 A43 1.89141 0.00001 0.00000 0.00007 0.00007 1.89148 A44 1.89979 -0.00001 0.00000 -0.00014 -0.00014 1.89966 A45 1.86493 0.00000 0.00000 0.00003 0.00003 1.86496 A46 2.00277 -0.00004 0.00000 -0.00026 -0.00026 2.00251 A47 1.90074 0.00001 0.00000 0.00008 0.00008 1.90082 A48 1.89602 0.00002 0.00000 0.00005 0.00005 1.89607 A49 1.90565 0.00002 0.00000 0.00009 0.00009 1.90574 A50 1.89129 0.00001 0.00000 0.00010 0.00010 1.89139 A51 1.86232 -0.00001 0.00000 -0.00004 -0.00004 1.86228 A52 1.83703 0.00000 0.00000 -0.00010 -0.00010 1.83693 A53 1.93673 -0.00002 0.00000 -0.00039 -0.00039 1.93633 A54 1.91995 0.00002 0.00000 0.00045 0.00045 1.92040 A55 1.94198 0.00000 0.00000 -0.00030 -0.00030 1.94169 A56 1.96883 0.00000 0.00000 0.00035 0.00035 1.96919 A57 1.86078 0.00000 0.00000 -0.00001 -0.00001 1.86077 A58 2.33879 -0.00004 0.00000 -0.00003 -0.00003 2.33876 A59 1.86839 0.00003 0.00000 0.00052 0.00052 1.86892 A60 2.01446 0.00002 0.00000 -0.00006 -0.00006 2.01439 A61 1.80268 -0.00004 0.00000 -0.00056 -0.00056 1.80212 A62 1.22166 0.00005 0.00000 0.00002 0.00002 1.22168 A63 2.16746 -0.00002 0.00000 -0.00007 -0.00007 2.16738 A64 1.94754 -0.00002 0.00000 -0.00043 -0.00043 1.94711 A65 2.04636 0.00005 0.00000 0.00068 0.00068 2.04704 A66 2.11489 -0.00002 0.00000 -0.00004 -0.00004 2.11485 D1 -0.01945 -0.00001 0.00000 0.00757 0.00757 -0.01189 D2 1.65073 -0.00003 0.00000 0.00785 0.00785 1.65858 D3 -2.95861 -0.00002 0.00000 0.00610 0.00610 -2.95250 D4 2.11450 0.00001 0.00000 0.00923 0.00923 2.12373 D5 -2.49851 -0.00001 0.00000 0.00951 0.00951 -2.48899 D6 -0.82465 0.00000 0.00000 0.00777 0.00777 -0.81689 D7 -2.15558 0.00002 0.00000 0.00897 0.00897 -2.14661 D8 -0.48540 -0.00001 0.00000 0.00926 0.00926 -0.47615 D9 1.18845 0.00000 0.00000 0.00751 0.00751 1.19596 D10 0.73516 0.00000 0.00000 -0.00710 -0.00710 0.72805 D11 2.86980 0.00001 0.00000 -0.00747 -0.00747 2.86233 D12 -1.37806 -0.00001 0.00000 -0.00787 -0.00787 -1.38593 D13 -1.39696 -0.00001 0.00000 -0.00912 -0.00912 -1.40607 D14 0.73769 -0.00001 0.00000 -0.00948 -0.00948 0.72821 D15 2.77302 -0.00002 0.00000 -0.00988 -0.00988 2.76314 D16 2.86701 -0.00004 0.00000 -0.00914 -0.00914 2.85787 D17 -1.28153 -0.00003 0.00000 -0.00951 -0.00951 -1.29103 D18 0.75380 -0.00005 0.00000 -0.00991 -0.00991 0.74389 D19 -0.38939 -0.00002 0.00000 -0.00011 -0.00011 -0.38950 D20 2.62379 -0.00003 0.00000 -0.00060 -0.00059 2.62320 D21 -2.77247 -0.00001 0.00000 -0.00012 -0.00012 -2.77259 D22 0.24071 -0.00002 0.00000 -0.00060 -0.00060 0.24011 D23 2.53309 0.00000 0.00000 0.00155 0.00155 2.53464 D24 -0.73691 -0.00001 0.00000 0.00107 0.00107 -0.73584 D25 -0.34760 -0.00001 0.00000 -0.00054 -0.00054 -0.34813 D26 -2.24024 0.00000 0.00000 -0.00025 -0.00025 -2.24049 D27 2.04018 -0.00001 0.00000 -0.00023 -0.00023 2.03996 D28 1.65592 0.00001 0.00000 0.00025 0.00025 1.65617 D29 -0.23672 0.00002 0.00000 0.00054 0.00054 -0.23618 D30 -2.23948 0.00001 0.00000 0.00056 0.00056 -2.23892 D31 -2.28803 0.00000 0.00000 0.00074 0.00074 -2.28729 D32 2.10252 0.00001 0.00000 0.00103 0.00103 2.10354 D33 0.09975 0.00000 0.00000 0.00105 0.00106 0.10081 D34 0.02745 -0.00001 0.00000 -0.00795 -0.00795 0.01950 D35 2.15491 -0.00002 0.00000 -0.00850 -0.00851 2.14641 D36 -2.10745 -0.00001 0.00000 -0.00801 -0.00801 -2.11546 D37 -2.95970 -0.00001 0.00000 -0.00745 -0.00745 -2.96715 D38 -0.83224 -0.00001 0.00000 -0.00801 -0.00801 -0.84025 D39 1.18858 0.00000 0.00000 -0.00751 -0.00751 1.18107 D40 -3.12889 0.00000 0.00000 -0.00064 -0.00064 -3.12953 D41 -0.38899 0.00002 0.00000 0.00073 0.00073 -0.38826 D42 -0.12211 0.00000 0.00000 -0.00106 -0.00106 -0.12317 D43 2.61779 0.00002 0.00000 0.00031 0.00030 2.61810 D44 0.69523 -0.00001 0.00000 0.00776 0.00776 0.70298 D45 2.82869 0.00000 0.00000 0.00810 0.00810 2.83678 D46 -1.42015 -0.00001 0.00000 0.00836 0.00836 -1.41179 D47 -1.42632 0.00000 0.00000 0.00833 0.00833 -1.41799 D48 0.70714 0.00001 0.00000 0.00867 0.00867 0.71581 D49 2.74149 0.00000 0.00000 0.00893 0.00893 2.75042 D50 2.82553 -0.00002 0.00000 0.00788 0.00787 2.83341 D51 -1.32419 -0.00001 0.00000 0.00822 0.00822 -1.31598 D52 0.71015 -0.00001 0.00000 0.00847 0.00847 0.71863 D53 -1.09338 -0.00005 0.00000 -0.00117 -0.00116 -1.09454 D54 3.05767 -0.00003 0.00000 -0.00075 -0.00074 3.05692 D55 1.02111 -0.00002 0.00000 -0.00042 -0.00042 1.02069 D56 3.05888 -0.00003 0.00000 -0.00138 -0.00138 3.05750 D57 0.92674 0.00000 0.00000 -0.00096 -0.00096 0.92578 D58 -1.10982 0.00000 0.00000 -0.00064 -0.00064 -1.11045 D59 1.02303 -0.00003 0.00000 -0.00161 -0.00161 1.02142 D60 -1.10912 0.00000 0.00000 -0.00119 -0.00119 -1.11031 D61 3.13752 0.00000 0.00000 -0.00087 -0.00087 3.13665 D62 -0.30252 -0.00002 0.00000 0.00131 0.00131 -0.30121 D63 1.81568 -0.00001 0.00000 0.00152 0.00152 1.81720 D64 -2.44715 -0.00001 0.00000 0.00156 0.00156 -2.44559 D65 1.79685 -0.00001 0.00000 0.00181 0.00181 1.79866 D66 -2.36814 0.00000 0.00000 0.00202 0.00202 -2.36611 D67 -0.34778 0.00000 0.00000 0.00206 0.00206 -0.34572 D68 -2.44679 0.00000 0.00000 0.00212 0.00212 -2.44467 D69 -0.32859 0.00001 0.00000 0.00233 0.00233 -0.32626 D70 1.69177 0.00001 0.00000 0.00237 0.00237 1.69414 D71 -2.01346 -0.00004 0.00000 -0.00153 -0.00153 -2.01499 D72 -0.73124 0.00000 0.00000 -0.00175 -0.00175 -0.73299 D73 1.81851 -0.00001 0.00000 -0.00147 -0.00147 1.81704 D74 2.17245 -0.00003 0.00000 -0.00178 -0.00178 2.17067 D75 -2.82851 0.00000 0.00000 -0.00201 -0.00201 -2.83052 D76 -0.27876 0.00000 0.00000 -0.00173 -0.00173 -0.28049 D77 0.08159 -0.00003 0.00000 -0.00192 -0.00192 0.07967 D78 1.36382 0.00001 0.00000 -0.00215 -0.00215 1.36167 D79 -2.36962 0.00000 0.00000 -0.00187 -0.00187 -2.37148 D80 0.91999 0.00000 0.00000 -0.00028 -0.00028 0.91972 D81 3.06169 0.00000 0.00000 -0.00028 -0.00028 3.06140 D82 -1.19946 0.00000 0.00000 -0.00026 -0.00026 -1.19972 D83 -1.19417 -0.00001 0.00000 -0.00052 -0.00052 -1.19470 D84 0.94752 -0.00001 0.00000 -0.00053 -0.00053 0.94699 D85 2.96955 0.00000 0.00000 -0.00051 -0.00051 2.96905 D86 3.06689 -0.00001 0.00000 -0.00052 -0.00052 3.06637 D87 -1.07461 -0.00001 0.00000 -0.00053 -0.00053 -1.07514 D88 0.94743 0.00000 0.00000 -0.00051 -0.00051 0.94692 D89 -0.40089 0.00000 0.00000 -0.00071 -0.00071 -0.40160 D90 1.70175 -0.00001 0.00000 -0.00134 -0.00134 1.70041 D91 -2.52657 -0.00001 0.00000 -0.00131 -0.00131 -2.52789 D92 -2.53993 0.00000 0.00000 -0.00069 -0.00069 -2.54063 D93 -0.43729 0.00000 0.00000 -0.00132 -0.00132 -0.43862 D94 1.61757 0.00000 0.00000 -0.00130 -0.00130 1.61627 D95 1.72115 0.00000 0.00000 -0.00074 -0.00074 1.72041 D96 -2.45940 -0.00001 0.00000 -0.00137 -0.00137 -2.46077 D97 -0.40454 -0.00001 0.00000 -0.00135 -0.00135 -0.40589 D98 2.04892 -0.00001 0.00000 0.00189 0.00189 2.05081 D99 -0.66599 -0.00003 0.00000 0.00034 0.00034 -0.66565 D100 -0.05026 0.00002 0.00000 0.00259 0.00259 -0.04767 D101 -2.76516 -0.00001 0.00000 0.00104 0.00104 -2.76413 D102 -2.14063 0.00002 0.00000 0.00257 0.00257 -2.13806 D103 1.42764 -0.00001 0.00000 0.00102 0.00102 1.42866 D104 0.23535 0.00000 0.00000 -0.00048 -0.00048 0.23487 D105 -1.45471 0.00002 0.00000 0.00001 0.00001 -1.45470 D106 2.30523 0.00000 0.00000 -0.00055 -0.00055 2.30468 D107 3.06030 0.00000 0.00000 0.00058 0.00058 3.06088 D108 1.37024 0.00003 0.00000 0.00107 0.00107 1.37131 D109 -1.15300 0.00001 0.00000 0.00051 0.00051 -1.15250 Item Value Threshold Converged? Maximum Force 0.000178 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.021447 0.001800 NO RMS Displacement 0.004905 0.001200 NO Predicted change in Energy=-1.516156D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.163127 -1.529066 0.306152 2 6 0 1.067625 -0.780258 0.998090 3 6 0 0.609406 0.444837 0.489427 4 6 0 1.412265 1.322830 -0.413386 5 6 0 2.782781 0.700697 -0.731541 6 6 0 2.660061 -0.813148 -0.962134 7 1 0 3.010607 -1.679202 1.007328 8 1 0 0.848641 1.499132 -1.352698 9 1 0 3.221279 1.188252 -1.620441 10 1 0 3.633573 -1.231612 -1.274177 11 6 0 -1.642885 -1.420361 -0.186902 12 6 0 -2.383390 -0.338411 -1.042812 13 6 0 -2.866287 0.911031 -0.262197 14 6 0 -1.761356 1.619599 0.585904 15 6 0 -0.734398 0.580373 0.834429 16 6 0 -1.240389 -0.737670 1.082620 17 1 0 -2.308423 -2.275963 0.020345 18 1 0 -1.694625 -0.005700 -1.841711 19 1 0 -3.295550 1.634780 -0.975972 20 1 0 -1.335948 2.480291 0.040019 21 1 0 -2.198833 2.021348 1.517572 22 1 0 -3.685969 0.609099 0.415861 23 1 0 -3.250301 -0.804082 -1.541340 24 1 0 -0.790447 -1.820566 -0.763505 25 1 0 1.804611 -2.547004 0.047033 26 1 0 1.956749 -1.003615 -1.795617 27 1 0 3.481949 0.892319 0.105108 28 1 0 1.544027 2.319084 0.054007 29 1 0 -1.819415 -0.956801 1.967829 30 1 0 0.811290 -1.145527 1.988157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496535 0.000000 3 C 2.518716 1.403410 0.000000 4 C 3.035595 2.556173 1.493494 0.000000 5 C 2.536262 2.850722 2.505950 1.538371 0.000000 6 C 1.538841 2.525750 2.809758 2.533875 1.536217 7 H 1.110140 2.140880 3.247388 3.685827 2.956263 8 H 3.694543 3.281734 2.135930 1.109533 2.182712 9 H 3.495035 3.920455 3.438908 2.178905 1.104597 10 H 2.179021 3.457023 3.881542 3.492899 2.179936 11 C 3.839356 3.026682 3.001534 4.112218 4.937818 12 C 4.889599 4.033610 3.452255 4.190811 5.278821 13 C 5.618906 4.463680 3.586463 4.300981 5.672432 14 C 5.039238 3.732605 2.647619 3.340437 4.819670 15 C 3.622770 2.263932 1.393989 2.591610 3.851920 16 C 3.579543 2.309953 2.274191 3.676991 4.641764 17 H 4.542500 3.819793 4.017029 5.194512 5.945267 18 H 4.670783 4.036637 3.308436 3.668497 4.666759 19 H 6.438239 5.363453 4.337285 4.751562 6.154540 20 H 5.328161 4.162480 2.851218 3.016284 4.552602 21 H 5.753232 4.334583 3.380633 4.154101 5.623087 22 H 6.228620 4.986577 4.299144 5.214312 6.570361 23 H 5.765764 5.009367 4.536647 5.247434 6.270424 24 H 3.154796 2.763673 2.943040 3.854278 4.373300 25 H 1.109898 2.137534 3.251975 3.916827 3.480023 26 H 2.176264 2.940277 3.022379 2.760321 2.172387 27 H 2.764564 3.069836 2.932480 2.176641 1.107039 28 H 3.905781 3.274779 2.139137 1.108305 2.184210 29 H 4.353079 3.050665 3.170084 4.616346 5.586958 30 H 2.191736 1.085984 2.194586 3.495907 3.833025 6 7 8 9 10 6 C 0.000000 7 H 2.179842 0.000000 8 H 2.963178 4.510613 0.000000 9 H 2.180353 3.895106 2.407851 0.000000 10 H 1.104631 2.407008 3.901151 2.479038 0.000000 11 C 4.414186 4.811255 4.011262 5.702630 5.390622 12 C 5.066387 5.924187 3.730766 5.837522 6.087296 13 C 5.831228 6.546669 3.916088 6.243407 6.918324 14 C 5.278599 5.816469 3.253425 5.466321 6.379229 15 C 4.085571 4.377286 2.851956 4.695028 5.177710 16 C 4.404568 4.354666 3.911279 5.560773 5.436356 17 H 5.271710 5.442641 5.109172 6.728341 6.170395 18 H 4.515409 5.749508 2.995306 5.063654 5.496786 19 H 6.439087 7.394834 4.163489 6.563824 7.504524 20 H 5.274385 6.093407 2.770336 5.019443 6.340463 21 H 6.147533 6.410358 4.218798 6.318132 7.238272 22 H 6.647838 7.101428 4.947994 7.224404 7.734348 23 H 5.938682 6.816195 4.705498 6.771780 6.902310 24 H 3.600049 4.195694 3.748887 5.087364 4.492172 25 H 2.180933 1.769088 4.386838 4.328921 2.611695 26 H 1.107077 3.069778 2.772693 2.536534 1.770768 27 H 2.173275 2.765662 3.070461 1.770041 2.537026 28 H 3.476918 4.364169 1.770509 2.625973 4.328709 29 H 5.354533 4.977302 4.916912 6.548704 6.349897 30 H 3.497520 2.466542 4.261095 4.927124 4.314570 11 12 13 14 15 11 C 0.000000 12 C 1.565741 0.000000 13 C 2.633965 1.550373 0.000000 14 C 3.138889 2.621726 1.562759 0.000000 15 C 2.423099 2.662213 2.420098 1.482025 0.000000 16 C 1.496582 2.446083 2.677740 2.464721 1.433479 17 H 1.103606 2.211341 3.247764 3.974235 3.361390 18 H 2.177690 1.106044 2.169804 2.922219 2.902972 19 H 3.561997 2.174854 1.103429 2.189392 3.308901 20 H 3.919285 3.196051 2.212656 1.104424 2.145376 21 H 3.880680 3.486846 2.201335 1.104896 2.165102 22 H 2.942146 2.173066 1.105805 2.180404 2.981241 23 H 2.190454 1.103139 2.173773 3.551951 3.727032 24 H 1.104213 2.193687 3.467282 3.820773 2.884622 25 H 3.634458 4.858497 5.819873 5.510634 4.104516 26 H 3.964720 4.454887 5.411000 5.135874 4.082699 27 H 5.630070 6.102017 6.358880 5.315293 4.290314 28 H 4.919136 4.867227 4.640416 3.420197 2.970420 29 H 2.211090 3.124809 3.091561 2.924196 2.196534 30 H 3.290804 4.477073 4.776828 4.028739 2.588236 16 17 18 19 20 16 C 0.000000 17 H 2.153015 0.000000 18 H 3.048577 2.999682 0.000000 19 H 3.753666 4.154633 2.450232 0.000000 20 H 3.383995 4.854693 3.138425 2.363719 0.000000 21 H 2.952962 4.551987 3.955747 2.751360 1.771542 22 H 2.870403 3.221435 3.072468 1.772470 3.027411 23 H 3.305953 2.343593 1.774194 2.503945 4.117348 24 H 2.187073 1.768066 2.296477 4.273184 4.409149 25 H 3.690278 4.122042 4.719135 6.674242 5.927635 26 H 4.310065 4.807107 3.785564 5.934610 5.133129 27 H 5.090468 6.601030 5.602987 6.903222 5.073265 28 H 4.260840 5.996412 4.414435 4.995061 2.884517 29 H 1.080224 2.402501 3.928455 4.190612 3.970364 30 H 2.279414 3.857821 4.716641 5.777742 4.642459 21 22 23 24 25 21 H 0.000000 22 H 2.328044 0.000000 23 H 4.294833 2.453064 0.000000 24 H 4.684781 3.959573 2.772932 0.000000 25 H 6.249792 6.343776 5.577889 2.814074 0.000000 26 H 6.115267 6.271503 5.217072 3.046268 2.408434 27 H 5.961631 7.180238 7.135248 5.134939 3.826980 28 H 4.029847 5.514331 5.940108 4.822323 4.873066 29 H 3.035797 2.888714 3.792760 3.043854 4.399064 30 H 4.394473 5.077023 5.391703 3.254671 2.592063 26 27 28 29 30 26 H 0.000000 27 H 3.087646 0.000000 28 H 3.825151 2.407034 0.000000 29 H 5.331522 5.915524 5.070195 0.000000 30 H 3.955902 3.851118 4.035018 2.637543 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.309749 -1.276352 -0.306066 2 6 0 -1.085171 -0.750433 -0.986826 3 6 0 -0.509668 0.463693 -0.581539 4 6 0 -1.252174 1.531954 0.151964 5 6 0 -2.708388 1.118860 0.426513 6 6 0 -2.793967 -0.360461 0.831787 7 1 0 -3.121625 -1.407705 -1.051729 8 1 0 -0.733539 1.751116 1.108023 9 1 0 -3.138852 1.757450 1.218370 10 1 0 -3.831020 -0.620506 1.109467 11 6 0 1.438762 -1.560868 0.473915 12 6 0 2.252751 -0.479831 1.261522 13 6 0 2.940279 0.601532 0.388816 14 6 0 1.992085 1.329609 -0.617687 15 6 0 0.860177 0.397071 -0.831122 16 6 0 1.210154 -0.991730 -0.891214 17 1 0 2.002597 -2.507805 0.416081 18 1 0 1.560851 0.025002 1.961344 19 1 0 3.410117 1.349345 1.050316 20 1 0 1.644369 2.293549 -0.205781 21 1 0 2.537089 1.562691 -1.550124 22 1 0 3.757737 0.125963 -0.184247 23 1 0 3.019071 -0.982005 1.875924 24 1 0 0.506516 -1.785676 1.021331 25 1 0 -2.100944 -2.291326 0.091554 26 1 0 -2.176637 -0.532014 1.734612 27 1 0 -3.321262 1.290682 -0.479246 28 1 0 -1.225643 2.473862 -0.431514 29 1 0 1.813496 -1.381908 -1.697827 30 1 0 -0.812870 -1.258985 -1.906928 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7339419 0.6664870 0.5960237 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.5532284389 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= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\product opt TS pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000032 0.000019 -0.000074 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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) = 0.903661294057E-01 A.U. after 14 cycles NFock= 13 Conv=0.42D-08 -V/T= 1.0021 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 0.000002014 -0.000008378 -0.000076760 2 6 -0.000056299 0.000167800 -0.000007739 3 6 0.000045766 -0.000154806 0.000017538 4 6 0.000090200 -0.000021502 -0.000024889 5 6 0.000001521 -0.000041538 -0.000000012 6 6 0.000009774 0.000032882 0.000014287 7 1 0.000001998 0.000012265 0.000003773 8 1 0.000000715 0.000008083 -0.000003520 9 1 0.000000544 -0.000016682 -0.000004985 10 1 -0.000004303 0.000004691 -0.000006101 11 6 0.000031168 -0.000050401 -0.000024672 12 6 -0.000020655 -0.000004801 -0.000002919 13 6 0.000008033 -0.000007100 0.000009349 14 6 0.000007910 0.000034130 -0.000018329 15 6 0.000000456 0.000163125 0.000056733 16 6 -0.000088570 -0.000158094 0.000050025 17 1 0.000004981 -0.000003520 -0.000000219 18 1 -0.000001952 -0.000002110 -0.000005054 19 1 0.000005436 0.000001263 -0.000000779 20 1 -0.000000141 0.000001387 0.000006359 21 1 -0.000005357 -0.000005956 0.000000320 22 1 -0.000000450 -0.000000427 -0.000002698 23 1 -0.000002319 -0.000000681 0.000002867 24 1 -0.000032914 0.000013955 0.000002301 25 1 0.000034035 0.000033408 -0.000001418 26 1 -0.000001535 0.000009583 0.000014558 27 1 -0.000005246 0.000005425 -0.000007018 28 1 0.000009594 -0.000011271 0.000006304 29 1 -0.000037720 -0.000000310 -0.000011253 30 1 0.000003318 -0.000000419 0.000013950 ------------------------------------------------------------------- Cartesian Forces: Max 0.000167800 RMS 0.000041420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000135344 RMS 0.000022350 Search for a saddle point. Step number 42 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 23 24 25 26 31 32 33 35 37 39 40 41 42 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.03421 0.00065 0.00110 0.00174 0.00290 Eigenvalues --- 0.00720 0.00895 0.01007 0.01311 0.01430 Eigenvalues --- 0.01765 0.02118 0.02431 0.02525 0.02990 Eigenvalues --- 0.03001 0.03051 0.03064 0.03102 0.03112 Eigenvalues --- 0.03252 0.03403 0.03422 0.03728 0.03843 Eigenvalues --- 0.04045 0.04376 0.04445 0.04827 0.05290 Eigenvalues --- 0.05637 0.05713 0.06278 0.06477 0.06525 Eigenvalues --- 0.06609 0.06653 0.06725 0.07045 0.07080 Eigenvalues --- 0.07203 0.07309 0.07638 0.08459 0.09202 Eigenvalues --- 0.09319 0.09570 0.09596 0.11320 0.13788 Eigenvalues --- 0.14371 0.16092 0.16167 0.22962 0.23910 Eigenvalues --- 0.24329 0.24493 0.25062 0.25174 0.25390 Eigenvalues --- 0.25406 0.25431 0.25431 0.25459 0.25466 Eigenvalues --- 0.25580 0.26046 0.26156 0.26706 0.27409 Eigenvalues --- 0.27420 0.27681 0.31104 0.31383 0.33872 Eigenvalues --- 0.34348 0.34543 0.34638 0.34823 0.38404 Eigenvalues --- 0.39136 0.45690 0.45844 0.58044 Eigenvectors required to have negative eigenvalues: R6 D24 D23 D37 A8 1 0.62835 0.25068 0.18232 -0.17126 0.16921 D20 D33 D39 A62 D38 1 0.15687 0.15364 -0.14052 -0.13826 -0.13331 RFO step: Lambda0=6.119125399D-08 Lambda=-9.60851846D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00209131 RMS(Int)= 0.00000240 Iteration 2 RMS(Cart)= 0.00000309 RMS(Int)= 0.00000049 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82804 0.00007 0.00000 0.00020 0.00020 2.82824 R2 2.90799 -0.00004 0.00000 -0.00015 -0.00015 2.90784 R3 2.09786 0.00000 0.00000 0.00007 0.00007 2.09793 R4 2.09740 -0.00004 0.00000 -0.00022 -0.00022 2.09718 R5 2.65206 -0.00011 0.00000 -0.00019 -0.00019 2.65188 R6 4.36518 0.00006 0.00000 -0.00035 -0.00035 4.36483 R7 2.05221 0.00001 0.00000 -0.00001 -0.00001 2.05221 R8 2.82229 0.00008 0.00000 0.00022 0.00022 2.82251 R9 2.63426 0.00008 0.00000 0.00005 0.00005 2.63430 R10 2.90710 -0.00003 0.00000 -0.00001 -0.00001 2.90709 R11 2.09671 0.00000 0.00000 -0.00002 -0.00002 2.09669 R12 2.09439 -0.00001 0.00000 0.00004 0.00004 2.09443 R13 2.90303 -0.00009 0.00000 -0.00022 -0.00022 2.90281 R14 2.08738 0.00000 0.00000 0.00003 0.00003 2.08742 R15 2.09200 -0.00001 0.00000 -0.00004 -0.00004 2.09196 R16 2.08745 0.00000 0.00000 -0.00003 -0.00003 2.08742 R17 2.09207 -0.00001 0.00000 0.00001 0.00001 2.09208 R18 2.95882 0.00002 0.00000 0.00008 0.00008 2.95890 R19 2.82813 0.00003 0.00000 -0.00002 -0.00002 2.82811 R20 2.08551 0.00000 0.00000 -0.00003 -0.00003 2.08548 R21 2.08666 -0.00003 0.00000 -0.00010 -0.00010 2.08656 R22 2.92978 0.00002 0.00000 0.00000 0.00000 2.92978 R23 2.09012 0.00000 0.00000 -0.00001 -0.00001 2.09011 R24 2.08463 0.00000 0.00000 0.00002 0.00002 2.08465 R25 2.95319 0.00002 0.00000 -0.00003 -0.00003 2.95316 R26 2.08518 0.00000 0.00000 0.00003 0.00003 2.08521 R27 2.08967 0.00000 0.00000 0.00001 0.00001 2.08968 R28 2.80062 0.00000 0.00000 -0.00003 -0.00003 2.80059 R29 2.08706 0.00000 0.00000 -0.00001 -0.00001 2.08705 R30 2.08795 0.00000 0.00000 0.00003 0.00003 2.08798 R31 2.70888 0.00014 0.00000 0.00046 0.00046 2.70934 R32 2.04133 0.00001 0.00000 0.00004 0.00004 2.04137 A1 1.96565 0.00005 0.00000 -0.00011 -0.00012 1.96554 A2 1.91183 -0.00001 0.00000 -0.00029 -0.00029 1.91154 A3 1.90751 -0.00001 0.00000 0.00040 0.00041 1.90792 A4 1.91448 -0.00003 0.00000 -0.00008 -0.00008 1.91440 A5 1.91620 -0.00002 0.00000 0.00002 0.00002 1.91623 A6 1.84420 0.00001 0.00000 0.00007 0.00007 1.84427 A7 2.10391 -0.00004 0.00000 -0.00039 -0.00039 2.10351 A8 2.43036 -0.00002 0.00000 -0.00020 -0.00020 2.43016 A9 2.01088 0.00001 0.00000 0.00012 0.00012 2.01100 A10 1.23549 0.00005 0.00000 0.00022 0.00022 1.23571 A11 2.14955 0.00002 0.00000 0.00017 0.00017 2.14972 A12 1.30466 -0.00001 0.00000 0.00044 0.00044 1.30510 A13 2.16128 -0.00004 0.00000 -0.00006 -0.00006 2.16122 A14 1.88591 0.00001 0.00000 -0.00009 -0.00009 1.88581 A15 2.22770 0.00003 0.00000 0.00021 0.00021 2.22791 A16 1.94571 0.00005 0.00000 0.00065 0.00064 1.94635 A17 1.90932 -0.00001 0.00000 0.00002 0.00002 1.90934 A18 1.91498 -0.00002 0.00000 -0.00041 -0.00041 1.91457 A19 1.91955 -0.00002 0.00000 -0.00005 -0.00005 1.91950 A20 1.92285 -0.00001 0.00000 -0.00026 -0.00026 1.92259 A21 1.84895 0.00001 0.00000 0.00002 0.00002 1.84896 A22 1.93735 -0.00001 0.00000 0.00016 0.00016 1.93750 A23 1.91940 0.00002 0.00000 -0.00005 -0.00005 1.91935 A24 1.91384 -0.00001 0.00000 0.00000 0.00000 1.91384 A25 1.92397 -0.00001 0.00000 -0.00019 -0.00019 1.92378 A26 1.91184 0.00001 0.00000 0.00013 0.00013 1.91196 A27 1.85569 0.00000 0.00000 -0.00005 -0.00005 1.85564 A28 1.93964 -0.00002 0.00000 -0.00026 -0.00027 1.93938 A29 1.91896 0.00002 0.00000 0.00019 0.00019 1.91915 A30 1.91273 0.00000 0.00000 -0.00006 -0.00006 1.91266 A31 1.92337 -0.00001 0.00000 0.00012 0.00012 1.92349 A32 1.91060 0.00002 0.00000 -0.00003 -0.00003 1.91057 A33 1.85670 0.00000 0.00000 0.00006 0.00006 1.85676 A34 1.85010 -0.00002 0.00000 -0.00012 -0.00012 1.84998 A35 1.93176 0.00002 0.00000 0.00010 0.00010 1.93186 A36 1.90721 -0.00001 0.00000 -0.00017 -0.00017 1.90704 A37 1.93536 -0.00001 0.00000 0.00016 0.00016 1.93552 A38 1.98304 0.00003 0.00000 0.00003 0.00004 1.98308 A39 1.85733 -0.00001 0.00000 0.00000 0.00000 1.85733 A40 2.01413 0.00001 0.00000 0.00031 0.00031 2.01444 A41 1.88409 0.00000 0.00000 -0.00006 -0.00006 1.88403 A42 1.90393 -0.00001 0.00000 -0.00009 -0.00009 1.90384 A43 1.89148 -0.00001 0.00000 -0.00001 -0.00001 1.89148 A44 1.89966 0.00000 0.00000 -0.00015 -0.00015 1.89951 A45 1.86496 0.00000 0.00000 -0.00002 -0.00002 1.86494 A46 2.00251 0.00003 0.00000 0.00040 0.00040 2.00291 A47 1.90082 -0.00001 0.00000 -0.00015 -0.00015 1.90067 A48 1.89607 -0.00001 0.00000 -0.00007 -0.00007 1.89600 A49 1.90574 -0.00002 0.00000 -0.00013 -0.00013 1.90561 A50 1.89139 0.00000 0.00000 -0.00006 -0.00006 1.89133 A51 1.86228 0.00001 0.00000 -0.00002 -0.00002 1.86226 A52 1.83693 -0.00001 0.00000 0.00018 0.00018 1.83711 A53 1.93633 0.00002 0.00000 0.00007 0.00007 1.93641 A54 1.92040 -0.00001 0.00000 -0.00015 -0.00015 1.92025 A55 1.94169 0.00000 0.00000 -0.00002 -0.00002 1.94167 A56 1.96919 0.00001 0.00000 -0.00008 -0.00008 1.96910 A57 1.86077 0.00000 0.00000 0.00000 0.00000 1.86076 A58 2.33876 0.00003 0.00000 0.00016 0.00016 2.33892 A59 1.86892 -0.00003 0.00000 -0.00012 -0.00012 1.86880 A60 2.01439 -0.00001 0.00000 -0.00005 -0.00005 2.01434 A61 1.80212 0.00002 0.00000 0.00007 0.00007 1.80219 A62 1.22168 -0.00004 0.00000 -0.00004 -0.00004 1.22164 A63 2.16738 0.00003 0.00000 0.00053 0.00053 2.16791 A64 1.94711 0.00002 0.00000 0.00002 0.00002 1.94713 A65 2.04704 -0.00003 0.00000 -0.00025 -0.00025 2.04679 A66 2.11485 0.00001 0.00000 -0.00015 -0.00015 2.11470 D1 -0.01189 0.00000 0.00000 -0.00305 -0.00305 -0.01494 D2 1.65858 0.00002 0.00000 -0.00330 -0.00330 1.65528 D3 -2.95250 0.00001 0.00000 -0.00255 -0.00255 -2.95505 D4 2.12373 0.00000 0.00000 -0.00344 -0.00344 2.12029 D5 -2.48899 0.00002 0.00000 -0.00369 -0.00369 -2.49268 D6 -0.81689 0.00000 0.00000 -0.00294 -0.00294 -0.81983 D7 -2.14661 0.00000 0.00000 -0.00329 -0.00329 -2.14990 D8 -0.47615 0.00002 0.00000 -0.00354 -0.00354 -0.47969 D9 1.19596 0.00000 0.00000 -0.00280 -0.00280 1.19317 D10 0.72805 0.00002 0.00000 0.00320 0.00320 0.73125 D11 2.86233 0.00001 0.00000 0.00331 0.00331 2.86564 D12 -1.38593 0.00001 0.00000 0.00345 0.00345 -1.38247 D13 -1.40607 0.00001 0.00000 0.00371 0.00371 -1.40237 D14 0.72821 0.00000 0.00000 0.00382 0.00382 0.73202 D15 2.76314 0.00001 0.00000 0.00396 0.00396 2.76709 D16 2.85787 0.00003 0.00000 0.00366 0.00366 2.86153 D17 -1.29103 0.00001 0.00000 0.00377 0.00377 -1.28727 D18 0.74389 0.00002 0.00000 0.00391 0.00391 0.74780 D19 -0.38950 0.00000 0.00000 -0.00052 -0.00052 -0.39002 D20 2.62320 0.00001 0.00000 -0.00008 -0.00008 2.62312 D21 -2.77259 0.00000 0.00000 -0.00035 -0.00035 -2.77294 D22 0.24011 0.00001 0.00000 0.00009 0.00009 0.24020 D23 2.53464 -0.00001 0.00000 -0.00107 -0.00107 2.53357 D24 -0.73584 0.00000 0.00000 -0.00063 -0.00063 -0.73648 D25 -0.34813 0.00001 0.00000 0.00033 0.00033 -0.34781 D26 -2.24049 0.00000 0.00000 0.00033 0.00033 -2.24016 D27 2.03996 0.00001 0.00000 0.00058 0.00058 2.04054 D28 1.65617 0.00000 0.00000 -0.00006 -0.00006 1.65611 D29 -0.23618 -0.00001 0.00000 -0.00006 -0.00006 -0.23624 D30 -2.23892 0.00000 0.00000 0.00019 0.00019 -2.23873 D31 -2.28729 0.00000 0.00000 -0.00033 -0.00033 -2.28761 D32 2.10354 -0.00001 0.00000 -0.00032 -0.00032 2.10322 D33 0.10081 0.00000 0.00000 -0.00007 -0.00007 0.10074 D34 0.01950 0.00001 0.00000 0.00390 0.00390 0.02340 D35 2.14641 0.00002 0.00000 0.00427 0.00427 2.15068 D36 -2.11546 0.00001 0.00000 0.00408 0.00408 -2.11138 D37 -2.96715 0.00000 0.00000 0.00340 0.00340 -2.96375 D38 -0.84025 0.00001 0.00000 0.00378 0.00378 -0.83647 D39 1.18107 0.00000 0.00000 0.00358 0.00358 1.18465 D40 -3.12953 0.00000 0.00000 0.00000 0.00000 -3.12953 D41 -0.38826 -0.00001 0.00000 -0.00006 -0.00006 -0.38832 D42 -0.12317 0.00001 0.00000 0.00043 0.00043 -0.12275 D43 2.61810 -0.00001 0.00000 0.00037 0.00037 2.61847 D44 0.70298 0.00001 0.00000 -0.00349 -0.00349 0.69950 D45 2.83678 0.00000 0.00000 -0.00366 -0.00366 2.83313 D46 -1.41179 0.00000 0.00000 -0.00375 -0.00375 -1.41554 D47 -1.41799 0.00000 0.00000 -0.00391 -0.00391 -1.42190 D48 0.71581 -0.00001 0.00000 -0.00408 -0.00408 0.71173 D49 2.75042 0.00000 0.00000 -0.00417 -0.00417 2.74625 D50 2.83341 0.00001 0.00000 -0.00374 -0.00375 2.82966 D51 -1.31598 0.00000 0.00000 -0.00392 -0.00392 -1.31989 D52 0.71863 0.00000 0.00000 -0.00401 -0.00401 0.71462 D53 -1.09454 0.00001 0.00000 0.00027 0.00027 -1.09427 D54 3.05692 0.00001 0.00000 0.00012 0.00012 3.05704 D55 1.02069 0.00001 0.00000 -0.00001 -0.00001 1.02069 D56 3.05750 0.00001 0.00000 0.00036 0.00036 3.05786 D57 0.92578 0.00000 0.00000 0.00021 0.00021 0.92599 D58 -1.11045 0.00000 0.00000 0.00008 0.00008 -1.11037 D59 1.02142 0.00001 0.00000 0.00046 0.00046 1.02187 D60 -1.11031 0.00000 0.00000 0.00031 0.00031 -1.11000 D61 3.13665 0.00000 0.00000 0.00018 0.00018 3.13683 D62 -0.30121 0.00002 0.00000 0.00226 0.00226 -0.29896 D63 1.81720 0.00002 0.00000 0.00240 0.00240 1.81960 D64 -2.44559 0.00001 0.00000 0.00230 0.00230 -2.44329 D65 1.79866 0.00001 0.00000 0.00242 0.00242 1.80109 D66 -2.36611 0.00000 0.00000 0.00257 0.00257 -2.36354 D67 -0.34572 0.00000 0.00000 0.00247 0.00247 -0.34325 D68 -2.44467 0.00001 0.00000 0.00238 0.00238 -2.44229 D69 -0.32626 0.00000 0.00000 0.00253 0.00253 -0.32373 D70 1.69414 0.00000 0.00000 0.00243 0.00243 1.69657 D71 -2.01499 0.00003 0.00000 -0.00171 -0.00171 -2.01670 D72 -0.73299 0.00000 0.00000 -0.00173 -0.00173 -0.73472 D73 1.81704 0.00000 0.00000 -0.00234 -0.00234 1.81470 D74 2.17067 0.00002 0.00000 -0.00184 -0.00184 2.16883 D75 -2.83052 -0.00001 0.00000 -0.00186 -0.00186 -2.83238 D76 -0.28049 0.00000 0.00000 -0.00247 -0.00247 -0.28295 D77 0.07967 0.00002 0.00000 -0.00198 -0.00198 0.07769 D78 1.36167 -0.00001 0.00000 -0.00200 -0.00200 1.35967 D79 -2.37148 -0.00001 0.00000 -0.00261 -0.00261 -2.37409 D80 0.91972 0.00000 0.00000 -0.00136 -0.00136 0.91836 D81 3.06140 0.00000 0.00000 -0.00137 -0.00137 3.06004 D82 -1.19972 0.00000 0.00000 -0.00150 -0.00150 -1.20123 D83 -1.19470 0.00000 0.00000 -0.00148 -0.00148 -1.19618 D84 0.94699 0.00000 0.00000 -0.00149 -0.00149 0.94550 D85 2.96905 0.00000 0.00000 -0.00162 -0.00162 2.96742 D86 3.06637 0.00001 0.00000 -0.00138 -0.00138 3.06499 D87 -1.07514 0.00000 0.00000 -0.00138 -0.00138 -1.07652 D88 0.94692 0.00000 0.00000 -0.00152 -0.00152 0.94540 D89 -0.40160 0.00000 0.00000 -0.00027 -0.00027 -0.40187 D90 1.70041 0.00000 0.00000 -0.00014 -0.00014 1.70027 D91 -2.52789 0.00001 0.00000 -0.00020 -0.00020 -2.52808 D92 -2.54063 0.00000 0.00000 -0.00026 -0.00026 -2.54089 D93 -0.43862 0.00000 0.00000 -0.00013 -0.00013 -0.43875 D94 1.61627 0.00000 0.00000 -0.00018 -0.00018 1.61608 D95 1.72041 0.00000 0.00000 -0.00014 -0.00014 1.72027 D96 -2.46077 0.00000 0.00000 -0.00001 -0.00001 -2.46078 D97 -0.40589 0.00001 0.00000 -0.00006 -0.00006 -0.40595 D98 2.05081 0.00001 0.00000 0.00099 0.00099 2.05180 D99 -0.66565 0.00002 0.00000 0.00105 0.00105 -0.66459 D100 -0.04767 -0.00001 0.00000 0.00080 0.00080 -0.04687 D101 -2.76413 0.00001 0.00000 0.00086 0.00086 -2.76326 D102 -2.13806 -0.00001 0.00000 0.00087 0.00087 -2.13719 D103 1.42866 0.00001 0.00000 0.00094 0.00094 1.42960 D104 0.23487 0.00000 0.00000 0.00005 0.00005 0.23492 D105 -1.45470 -0.00001 0.00000 -0.00001 -0.00001 -1.45471 D106 2.30468 0.00001 0.00000 0.00065 0.00065 2.30534 D107 3.06088 0.00000 0.00000 0.00007 0.00007 3.06094 D108 1.37131 -0.00001 0.00000 0.00000 0.00000 1.37131 D109 -1.15250 0.00001 0.00000 0.00067 0.00067 -1.15182 Item Value Threshold Converged? Maximum Force 0.000135 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.009400 0.001800 NO RMS Displacement 0.002091 0.001200 NO Predicted change in Energy=-4.498361D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.163582 -1.528377 0.307589 2 6 0 1.067435 -0.780022 0.999230 3 6 0 0.609697 0.445089 0.490443 4 6 0 1.413688 1.323521 -0.411127 5 6 0 2.782703 0.699866 -0.732721 6 6 0 2.658074 -0.813852 -0.962339 7 1 0 3.011964 -1.675400 1.008391 8 1 0 0.849379 1.503686 -1.349283 9 1 0 3.219164 1.186513 -1.623142 10 1 0 3.630345 -1.233421 -1.276707 11 6 0 -1.641819 -1.420375 -0.188274 12 6 0 -2.384079 -0.338839 -1.043260 13 6 0 -2.866385 0.910769 -0.262540 14 6 0 -1.761410 1.619502 0.585337 15 6 0 -0.734429 0.580444 0.834360 16 6 0 -1.240477 -0.737990 1.081764 17 1 0 -2.305844 -2.277330 0.018147 18 1 0 -1.696701 -0.006196 -1.843374 19 1 0 -3.295665 1.634509 -0.976340 20 1 0 -1.335951 2.480061 0.039295 21 1 0 -2.199006 2.021485 1.516869 22 1 0 -3.686016 0.609040 0.415677 23 1 0 -3.251617 -0.805007 -1.540256 24 1 0 -0.788755 -1.818497 -0.765294 25 1 0 1.806977 -2.547420 0.050690 26 1 0 1.952351 -1.004026 -1.793855 27 1 0 3.484397 0.891373 0.101812 28 1 0 1.548079 2.318167 0.058981 29 1 0 -1.820705 -0.957211 1.966191 30 1 0 0.810799 -1.145376 1.989184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496643 0.000000 3 C 2.518444 1.403312 0.000000 4 C 3.035162 2.556147 1.493610 0.000000 5 C 2.535867 2.851642 2.506590 1.538366 0.000000 6 C 1.538761 2.525674 2.809156 2.533909 1.536099 7 H 1.110177 2.140789 3.245863 3.682804 2.953967 8 H 3.696722 3.283045 2.136040 1.109523 2.182663 9 H 3.494653 3.920973 3.438935 2.178875 1.104615 10 H 2.179079 3.457451 3.881305 3.492957 2.179912 11 C 3.839091 3.026595 3.001656 4.112754 4.936420 12 C 4.890911 4.034769 3.453909 4.193574 5.279298 13 C 5.619167 4.463830 3.587058 4.302495 5.672543 14 C 5.039033 3.732478 2.647717 3.340927 4.819956 15 C 3.622579 2.263794 1.394014 2.591873 3.852301 16 C 3.579340 2.309770 2.274308 3.677382 4.641741 17 H 4.540977 3.818831 4.016841 5.194739 5.943131 18 H 4.673912 4.039759 3.312074 3.673417 4.668740 19 H 6.438610 5.363719 4.337975 4.753334 6.154630 20 H 5.327878 4.162437 2.851350 3.016783 4.552846 21 H 5.752916 4.334285 3.380442 4.154019 5.623589 22 H 6.228806 4.986515 4.299491 5.215464 6.570494 23 H 5.767337 5.010372 4.538307 5.250774 6.271345 24 H 3.154606 2.763588 2.942170 3.853370 4.370186 25 H 1.109781 2.137836 3.252994 3.918179 3.480035 26 H 2.176150 2.938465 3.020045 2.760356 2.172265 27 H 2.764432 3.072559 2.934979 2.176624 1.107020 28 H 3.903402 3.273203 2.138958 1.108325 2.184030 29 H 4.353358 3.050863 3.170351 4.616781 5.587610 30 H 2.191911 1.085981 2.194594 3.495771 3.834330 6 7 8 9 10 6 C 0.000000 7 H 2.179743 0.000000 8 H 2.965145 4.510209 0.000000 9 H 2.180124 3.893384 2.406549 0.000000 10 H 1.104616 2.408197 3.902664 2.478944 0.000000 11 C 4.410910 4.811937 4.012997 5.699462 5.386590 12 C 5.065126 5.925618 3.734140 5.836035 6.085069 13 C 5.829552 6.546642 3.916563 6.241889 6.916182 14 C 5.277154 5.815536 3.251521 5.465436 6.377884 15 C 4.084270 4.376595 2.851161 4.694415 5.176674 16 C 4.402591 4.355155 3.911853 5.559552 5.434403 17 H 5.267220 5.442608 5.110908 6.724415 6.164798 18 H 4.515816 5.752419 3.001065 5.063278 5.495871 19 H 6.437521 7.394650 4.163844 6.562169 7.502323 20 H 5.273079 6.091910 2.767151 5.018569 6.339235 21 H 6.146286 6.409346 4.216111 6.317706 7.237389 22 H 6.646129 7.101613 4.948261 7.223003 7.732267 23 H 5.937888 6.818037 4.710064 6.770822 6.900318 24 H 3.595660 4.196653 3.749857 5.082264 4.486903 25 H 2.180792 1.769068 4.391853 4.328769 2.610220 26 H 1.107082 3.070196 2.775394 2.536221 1.770798 27 H 2.173250 2.762861 3.069840 1.770005 2.536999 28 H 3.476309 4.358087 1.770528 2.627300 4.328241 29 H 5.353158 4.978741 4.917085 6.548216 6.348749 30 H 3.497688 2.467389 4.261969 4.928167 4.315511 11 12 13 14 15 11 C 0.000000 12 C 1.565781 0.000000 13 C 2.634257 1.550375 0.000000 14 C 3.139049 2.622050 1.562743 0.000000 15 C 2.423306 2.663059 2.420235 1.482007 0.000000 16 C 1.496570 2.445992 2.677524 2.464869 1.433722 17 H 1.103590 2.211437 3.249148 3.975351 3.361907 18 H 2.177676 1.106040 2.169798 2.923307 2.905232 19 H 3.562102 2.174757 1.103446 2.189292 3.309021 20 H 3.919024 3.196357 2.212693 1.104418 2.145345 21 H 3.881285 3.487068 2.201222 1.104912 2.165041 22 H 2.943131 2.173019 1.105809 2.180350 2.981271 23 H 2.190430 1.103150 2.173672 3.552057 3.727534 24 H 1.104161 2.193562 3.466728 3.819699 2.883880 25 H 3.636142 4.862048 5.822155 5.512030 4.105656 26 H 3.958446 4.450898 5.406624 5.131811 4.078829 27 H 5.630845 6.104394 6.361254 5.318126 4.293227 28 H 4.920699 4.872011 4.644527 3.423142 2.971656 29 H 2.210936 3.123550 3.090313 2.923991 2.196683 30 H 3.291243 4.478109 4.776994 4.028846 2.588397 16 17 18 19 20 16 C 0.000000 17 H 2.153104 0.000000 18 H 3.049606 2.999061 0.000000 19 H 3.753444 4.155867 2.449561 0.000000 20 H 3.384037 4.855297 3.139435 2.363674 0.000000 21 H 2.953438 4.553832 3.956644 2.751092 1.771548 22 H 2.870335 3.223978 3.072328 1.772476 3.027407 23 H 3.305173 2.343255 1.774188 2.504232 4.117818 24 H 2.187047 1.768013 2.295878 4.272282 4.407311 25 H 3.691087 4.121808 4.724516 6.676846 5.929055 26 H 4.305126 4.799676 3.783345 5.930588 5.129545 27 H 5.093089 6.601104 5.606527 6.905353 5.075785 28 H 4.261716 5.997748 4.421562 5.000114 2.888637 29 H 1.080247 2.402696 3.928434 4.189392 3.970234 30 H 2.279716 3.857430 4.719511 5.777988 4.642671 21 22 23 24 25 21 H 0.000000 22 H 2.327837 0.000000 23 H 4.294539 2.452326 0.000000 24 H 4.684286 3.960019 2.773701 0.000000 25 H 6.250797 6.345819 5.581799 2.816910 0.000000 26 H 6.111331 6.266993 5.213944 3.038908 2.409470 27 H 5.964948 7.182830 7.137785 5.133721 3.826440 28 H 4.031638 5.517617 5.945490 4.822055 4.872477 29 H 3.036055 2.887321 3.790230 3.044297 4.399770 30 H 4.394430 5.076932 5.392218 3.255582 2.591496 26 27 28 29 30 26 H 0.000000 27 H 3.087596 0.000000 28 H 3.825363 2.405598 0.000000 29 H 5.326921 5.919229 5.070922 0.000000 30 H 3.954049 3.854691 4.033038 2.638322 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.310074 -1.275602 -0.307703 2 6 0 -1.085149 -0.749702 -0.988090 3 6 0 -0.510037 0.464261 -0.582107 4 6 0 -1.253336 1.532451 0.150934 5 6 0 -2.708392 1.117875 0.429338 6 6 0 -2.791846 -0.361925 0.832856 7 1 0 -3.122690 -1.403275 -1.053254 8 1 0 -0.733183 1.754599 1.105466 9 1 0 -3.136836 1.754988 1.223502 10 1 0 -3.827874 -0.623134 1.113197 11 6 0 1.437795 -1.560819 0.473801 12 6 0 2.253736 -0.480996 1.261134 13 6 0 2.940423 0.601168 0.388754 14 6 0 1.991879 1.330066 -0.616799 15 6 0 0.859962 0.397746 -0.831015 16 6 0 1.209910 -0.991306 -0.891280 17 1 0 1.999914 -2.508762 0.416036 18 1 0 1.563314 0.023282 1.962807 19 1 0 3.410453 1.348557 1.050626 20 1 0 1.644183 2.293625 -0.204002 21 1 0 2.536740 1.563994 -1.549128 22 1 0 3.757710 0.126175 -0.185039 23 1 0 3.020906 -0.984293 1.873573 24 1 0 0.505333 -1.783825 1.021482 25 1 0 -2.103014 -2.291955 0.086969 26 1 0 -2.171694 -0.534275 1.733599 27 1 0 -3.324189 1.290703 -0.474219 28 1 0 -1.229629 2.473139 -0.434667 29 1 0 1.814151 -1.381087 -1.697441 30 1 0 -0.812827 -1.257762 -1.908454 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7335397 0.6664886 0.5960898 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.5485621584 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= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\product opt TS pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000314 -0.000099 -0.000020 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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) = 0.903656792395E-01 A.U. after 11 cycles NFock= 10 Conv=0.62D-08 -V/T= 1.0021 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 -0.000002589 -0.000002572 0.000000364 2 6 0.000008080 0.000023798 -0.000006711 3 6 0.000011682 -0.000011768 -0.000011029 4 6 0.000002115 -0.000001876 0.000001380 5 6 0.000001062 -0.000003359 0.000004359 6 6 -0.000008154 0.000002754 0.000000663 7 1 -0.000000001 -0.000001000 0.000001346 8 1 -0.000001883 0.000000174 -0.000000505 9 1 0.000001499 0.000001004 0.000000260 10 1 0.000000181 -0.000000848 -0.000000953 11 6 0.000005473 -0.000005799 0.000001055 12 6 -0.000000993 0.000000168 -0.000002719 13 6 -0.000000291 0.000000930 0.000000103 14 6 0.000003398 0.000000519 -0.000000510 15 6 -0.000010875 -0.000004058 0.000009447 16 6 -0.000004748 0.000007990 0.000001411 17 1 -0.000000148 -0.000000135 -0.000000429 18 1 0.000000093 -0.000000117 -0.000000303 19 1 -0.000000318 0.000000453 0.000000510 20 1 0.000000551 0.000000147 0.000000687 21 1 -0.000000807 0.000000221 -0.000000173 22 1 0.000000154 -0.000000817 0.000000138 23 1 -0.000000442 -0.000000058 0.000000132 24 1 -0.000003544 0.000000120 0.000000762 25 1 0.000003054 0.000002401 0.000000527 26 1 -0.000000674 0.000000426 0.000000885 27 1 -0.000000704 -0.000001238 0.000001058 28 1 0.000000628 0.000001231 -0.000001080 29 1 -0.000002128 -0.000002861 -0.000001835 30 1 0.000000328 -0.000005830 0.000001160 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023798 RMS 0.000004351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009553 RMS 0.000001643 Search for a saddle point. Step number 43 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 19 20 21 22 23 24 25 26 31 32 33 35 36 37 39 40 41 42 43 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.03398 0.00060 0.00114 0.00185 0.00292 Eigenvalues --- 0.00708 0.00895 0.01012 0.01303 0.01410 Eigenvalues --- 0.01765 0.02092 0.02430 0.02524 0.02991 Eigenvalues --- 0.02999 0.03051 0.03064 0.03103 0.03112 Eigenvalues --- 0.03249 0.03403 0.03422 0.03731 0.03843 Eigenvalues --- 0.04044 0.04372 0.04445 0.04828 0.05295 Eigenvalues --- 0.05644 0.05720 0.06300 0.06477 0.06524 Eigenvalues --- 0.06625 0.06653 0.06729 0.07045 0.07080 Eigenvalues --- 0.07203 0.07310 0.07637 0.08459 0.09204 Eigenvalues --- 0.09326 0.09570 0.09597 0.11331 0.13782 Eigenvalues --- 0.14418 0.16091 0.16170 0.23022 0.23914 Eigenvalues --- 0.24335 0.24494 0.25065 0.25183 0.25392 Eigenvalues --- 0.25406 0.25431 0.25431 0.25459 0.25466 Eigenvalues --- 0.25634 0.26051 0.26159 0.26712 0.27414 Eigenvalues --- 0.27421 0.27708 0.31104 0.31386 0.33881 Eigenvalues --- 0.34381 0.34564 0.34697 0.34861 0.38404 Eigenvalues --- 0.39137 0.45698 0.45869 0.58054 Eigenvectors required to have negative eigenvalues: R6 D24 D23 D37 A8 1 0.63296 0.24770 0.17868 -0.16924 0.16738 D33 D20 A62 D39 A63 1 0.15557 0.15220 -0.13911 -0.13695 0.13078 RFO step: Lambda0=6.927030650D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00008963 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82824 0.00000 0.00000 0.00000 0.00000 2.82825 R2 2.90784 -0.00001 0.00000 -0.00001 -0.00001 2.90783 R3 2.09793 0.00000 0.00000 0.00000 0.00000 2.09793 R4 2.09718 0.00000 0.00000 -0.00001 -0.00001 2.09717 R5 2.65188 -0.00001 0.00000 0.00000 0.00000 2.65187 R6 4.36483 0.00001 0.00000 -0.00002 -0.00002 4.36481 R7 2.05221 0.00000 0.00000 0.00001 0.00001 2.05221 R8 2.82251 0.00000 0.00000 0.00000 0.00000 2.82252 R9 2.63430 0.00001 0.00000 0.00001 0.00001 2.63431 R10 2.90709 0.00000 0.00000 0.00000 0.00000 2.90709 R11 2.09669 0.00000 0.00000 0.00000 0.00000 2.09670 R12 2.09443 0.00000 0.00000 0.00000 0.00000 2.09443 R13 2.90281 0.00000 0.00000 0.00000 0.00000 2.90280 R14 2.08742 0.00000 0.00000 0.00000 0.00000 2.08742 R15 2.09196 0.00000 0.00000 0.00000 0.00000 2.09197 R16 2.08742 0.00000 0.00000 0.00000 0.00000 2.08742 R17 2.09208 0.00000 0.00000 0.00000 0.00000 2.09208 R18 2.95890 0.00000 0.00000 0.00001 0.00001 2.95891 R19 2.82811 0.00000 0.00000 0.00001 0.00001 2.82812 R20 2.08548 0.00000 0.00000 0.00000 0.00000 2.08548 R21 2.08656 0.00000 0.00000 -0.00002 -0.00002 2.08655 R22 2.92978 0.00000 0.00000 0.00000 0.00000 2.92979 R23 2.09011 0.00000 0.00000 0.00000 0.00000 2.09011 R24 2.08465 0.00000 0.00000 0.00000 0.00000 2.08465 R25 2.95316 0.00000 0.00000 0.00000 0.00000 2.95316 R26 2.08521 0.00000 0.00000 0.00000 0.00000 2.08521 R27 2.08968 0.00000 0.00000 0.00000 0.00000 2.08968 R28 2.80059 0.00000 0.00000 0.00000 0.00000 2.80059 R29 2.08705 0.00000 0.00000 0.00000 0.00000 2.08705 R30 2.08798 0.00000 0.00000 0.00000 0.00000 2.08798 R31 2.70934 0.00000 0.00000 -0.00001 -0.00001 2.70934 R32 2.04137 0.00000 0.00000 0.00000 0.00000 2.04137 A1 1.96554 0.00000 0.00000 -0.00005 -0.00005 1.96549 A2 1.91154 0.00000 0.00000 0.00001 0.00001 1.91156 A3 1.90792 0.00000 0.00000 0.00003 0.00003 1.90795 A4 1.91440 0.00000 0.00000 0.00003 0.00003 1.91443 A5 1.91623 0.00000 0.00000 0.00000 0.00000 1.91623 A6 1.84427 0.00000 0.00000 -0.00001 -0.00001 1.84425 A7 2.10351 0.00000 0.00000 0.00000 0.00000 2.10352 A8 2.43016 0.00000 0.00000 -0.00008 -0.00008 2.43008 A9 2.01100 0.00000 0.00000 -0.00005 -0.00005 2.01096 A10 1.23571 0.00000 0.00000 0.00001 0.00001 1.23572 A11 2.14972 0.00000 0.00000 0.00005 0.00005 2.14977 A12 1.30510 0.00000 0.00000 0.00004 0.00004 1.30514 A13 2.16122 0.00000 0.00000 -0.00002 -0.00002 2.16119 A14 1.88581 0.00000 0.00000 -0.00002 -0.00002 1.88579 A15 2.22791 0.00000 0.00000 0.00005 0.00005 2.22796 A16 1.94635 0.00000 0.00000 -0.00004 -0.00004 1.94631 A17 1.90934 0.00000 0.00000 0.00000 0.00000 1.90934 A18 1.91457 0.00000 0.00000 0.00002 0.00002 1.91459 A19 1.91950 0.00000 0.00000 0.00002 0.00002 1.91952 A20 1.92259 0.00000 0.00000 0.00001 0.00001 1.92260 A21 1.84896 0.00000 0.00000 0.00000 0.00000 1.84896 A22 1.93750 0.00000 0.00000 -0.00006 -0.00006 1.93744 A23 1.91935 0.00000 0.00000 0.00003 0.00003 1.91938 A24 1.91384 0.00000 0.00000 0.00000 0.00000 1.91384 A25 1.92378 0.00000 0.00000 0.00003 0.00003 1.92382 A26 1.91196 0.00000 0.00000 0.00000 0.00000 1.91197 A27 1.85564 0.00000 0.00000 0.00000 0.00000 1.85564 A28 1.93938 0.00000 0.00000 -0.00006 -0.00006 1.93932 A29 1.91915 0.00000 0.00000 0.00002 0.00002 1.91917 A30 1.91266 0.00000 0.00000 0.00000 0.00000 1.91267 A31 1.92349 0.00000 0.00000 0.00002 0.00002 1.92351 A32 1.91057 0.00000 0.00000 0.00001 0.00001 1.91058 A33 1.85676 0.00000 0.00000 0.00000 0.00000 1.85676 A34 1.84998 0.00000 0.00000 -0.00001 -0.00001 1.84997 A35 1.93186 0.00000 0.00000 -0.00001 -0.00001 1.93185 A36 1.90704 0.00000 0.00000 0.00000 0.00000 1.90704 A37 1.93552 0.00000 0.00000 0.00000 0.00000 1.93552 A38 1.98308 0.00000 0.00000 0.00002 0.00002 1.98310 A39 1.85733 0.00000 0.00000 -0.00001 -0.00001 1.85732 A40 2.01444 0.00000 0.00000 -0.00001 -0.00001 2.01443 A41 1.88403 0.00000 0.00000 0.00000 0.00000 1.88403 A42 1.90384 0.00000 0.00000 0.00000 0.00000 1.90384 A43 1.89148 0.00000 0.00000 0.00001 0.00001 1.89148 A44 1.89951 0.00000 0.00000 0.00000 0.00000 1.89951 A45 1.86494 0.00000 0.00000 0.00000 0.00000 1.86495 A46 2.00291 0.00000 0.00000 0.00001 0.00001 2.00291 A47 1.90067 0.00000 0.00000 0.00001 0.00001 1.90068 A48 1.89600 0.00000 0.00000 -0.00001 -0.00001 1.89599 A49 1.90561 0.00000 0.00000 0.00000 0.00000 1.90561 A50 1.89133 0.00000 0.00000 -0.00001 -0.00001 1.89132 A51 1.86226 0.00000 0.00000 0.00000 0.00000 1.86226 A52 1.83711 0.00000 0.00000 0.00000 0.00000 1.83711 A53 1.93641 0.00000 0.00000 0.00001 0.00001 1.93642 A54 1.92025 0.00000 0.00000 -0.00001 -0.00001 1.92024 A55 1.94167 0.00000 0.00000 0.00000 0.00000 1.94167 A56 1.96910 0.00000 0.00000 0.00001 0.00001 1.96911 A57 1.86076 0.00000 0.00000 0.00000 0.00000 1.86076 A58 2.33892 0.00000 0.00000 -0.00002 -0.00002 2.33890 A59 1.86880 0.00000 0.00000 0.00001 0.00001 1.86881 A60 2.01434 0.00000 0.00000 0.00000 0.00000 2.01434 A61 1.80219 0.00000 0.00000 0.00000 0.00000 1.80220 A62 1.22164 0.00000 0.00000 0.00000 0.00000 1.22163 A63 2.16791 0.00000 0.00000 0.00002 0.00002 2.16793 A64 1.94713 0.00000 0.00000 0.00002 0.00002 1.94715 A65 2.04679 0.00000 0.00000 -0.00004 -0.00004 2.04675 A66 2.11470 0.00000 0.00000 0.00002 0.00002 2.11472 D1 -0.01494 0.00000 0.00000 0.00003 0.00003 -0.01490 D2 1.65528 0.00000 0.00000 0.00000 0.00000 1.65528 D3 -2.95505 0.00000 0.00000 -0.00003 -0.00003 -2.95508 D4 2.12029 0.00000 0.00000 0.00004 0.00004 2.12033 D5 -2.49268 0.00000 0.00000 0.00001 0.00001 -2.49267 D6 -0.81983 0.00000 0.00000 -0.00002 -0.00002 -0.81985 D7 -2.14990 0.00000 0.00000 0.00004 0.00004 -2.14986 D8 -0.47969 0.00000 0.00000 0.00001 0.00001 -0.47967 D9 1.19317 0.00000 0.00000 -0.00002 -0.00002 1.19315 D10 0.73125 0.00000 0.00000 0.00012 0.00012 0.73137 D11 2.86564 0.00000 0.00000 0.00012 0.00012 2.86576 D12 -1.38247 0.00000 0.00000 0.00014 0.00014 -1.38234 D13 -1.40237 0.00000 0.00000 0.00012 0.00012 -1.40224 D14 0.73202 0.00000 0.00000 0.00012 0.00012 0.73215 D15 2.76709 0.00000 0.00000 0.00014 0.00014 2.76723 D16 2.86153 0.00000 0.00000 0.00012 0.00012 2.86165 D17 -1.28727 0.00000 0.00000 0.00013 0.00013 -1.28714 D18 0.74780 0.00000 0.00000 0.00014 0.00014 0.74794 D19 -0.39002 0.00000 0.00000 -0.00011 -0.00011 -0.39013 D20 2.62312 0.00000 0.00000 -0.00007 -0.00007 2.62304 D21 -2.77294 0.00000 0.00000 -0.00002 -0.00002 -2.77297 D22 0.24020 0.00000 0.00000 0.00001 0.00001 0.24021 D23 2.53357 0.00000 0.00000 -0.00005 -0.00005 2.53351 D24 -0.73648 0.00000 0.00000 -0.00002 -0.00002 -0.73650 D25 -0.34781 0.00000 0.00000 0.00000 0.00000 -0.34780 D26 -2.24016 0.00000 0.00000 -0.00002 -0.00002 -2.24018 D27 2.04054 0.00000 0.00000 -0.00004 -0.00004 2.04050 D28 1.65611 0.00000 0.00000 0.00001 0.00001 1.65612 D29 -0.23624 0.00000 0.00000 -0.00001 -0.00001 -0.23625 D30 -2.23873 0.00000 0.00000 -0.00004 -0.00004 -2.23876 D31 -2.28761 0.00000 0.00000 0.00003 0.00003 -2.28758 D32 2.10322 0.00000 0.00000 0.00001 0.00001 2.10323 D33 0.10074 0.00000 0.00000 -0.00001 -0.00001 0.10072 D34 0.02340 0.00000 0.00000 0.00001 0.00001 0.02341 D35 2.15068 0.00000 0.00000 0.00000 0.00000 2.15068 D36 -2.11138 0.00000 0.00000 0.00001 0.00001 -2.11137 D37 -2.96375 0.00000 0.00000 -0.00003 -0.00003 -2.96378 D38 -0.83647 0.00000 0.00000 -0.00003 -0.00003 -0.83650 D39 1.18465 0.00000 0.00000 -0.00002 -0.00002 1.18463 D40 -3.12953 0.00000 0.00000 0.00002 0.00002 -3.12951 D41 -0.38832 0.00000 0.00000 -0.00002 -0.00002 -0.38833 D42 -0.12275 0.00000 0.00000 0.00005 0.00005 -0.12270 D43 2.61847 0.00000 0.00000 0.00001 0.00001 2.61848 D44 0.69950 0.00000 0.00000 0.00014 0.00014 0.69964 D45 2.83313 0.00000 0.00000 0.00016 0.00016 2.83329 D46 -1.41554 0.00000 0.00000 0.00018 0.00018 -1.41536 D47 -1.42190 0.00000 0.00000 0.00016 0.00016 -1.42174 D48 0.71173 0.00000 0.00000 0.00018 0.00018 0.71191 D49 2.74625 0.00000 0.00000 0.00019 0.00019 2.74644 D50 2.82966 0.00000 0.00000 0.00015 0.00015 2.82981 D51 -1.31989 0.00000 0.00000 0.00017 0.00017 -1.31973 D52 0.71462 0.00000 0.00000 0.00018 0.00018 0.71480 D53 -1.09427 0.00000 0.00000 -0.00022 -0.00022 -1.09450 D54 3.05704 0.00000 0.00000 -0.00023 -0.00023 3.05681 D55 1.02069 0.00000 0.00000 -0.00025 -0.00025 1.02044 D56 3.05786 0.00000 0.00000 -0.00024 -0.00024 3.05762 D57 0.92599 0.00000 0.00000 -0.00024 -0.00024 0.92575 D58 -1.11037 0.00000 0.00000 -0.00026 -0.00026 -1.11063 D59 1.02187 0.00000 0.00000 -0.00026 -0.00026 1.02161 D60 -1.11000 0.00000 0.00000 -0.00026 -0.00026 -1.11026 D61 3.13683 0.00000 0.00000 -0.00028 -0.00028 3.13655 D62 -0.29896 0.00000 0.00000 -0.00002 -0.00002 -0.29897 D63 1.81960 0.00000 0.00000 -0.00002 -0.00002 1.81959 D64 -2.44329 0.00000 0.00000 -0.00001 -0.00001 -2.44330 D65 1.80109 0.00000 0.00000 -0.00003 -0.00003 1.80106 D66 -2.36354 0.00000 0.00000 -0.00003 -0.00003 -2.36357 D67 -0.34325 0.00000 0.00000 -0.00002 -0.00002 -0.34327 D68 -2.44229 0.00000 0.00000 -0.00004 -0.00004 -2.44233 D69 -0.32373 0.00000 0.00000 -0.00004 -0.00004 -0.32377 D70 1.69657 0.00000 0.00000 -0.00003 -0.00003 1.69653 D71 -2.01670 0.00000 0.00000 0.00001 0.00001 -2.01669 D72 -0.73472 0.00000 0.00000 0.00001 0.00001 -0.73471 D73 1.81470 0.00000 0.00000 0.00003 0.00003 1.81473 D74 2.16883 0.00000 0.00000 0.00003 0.00003 2.16885 D75 -2.83238 0.00000 0.00000 0.00003 0.00003 -2.83235 D76 -0.28295 0.00000 0.00000 0.00004 0.00004 -0.28291 D77 0.07769 0.00000 0.00000 0.00002 0.00002 0.07771 D78 1.35967 0.00000 0.00000 0.00002 0.00002 1.35969 D79 -2.37409 0.00000 0.00000 0.00004 0.00004 -2.37405 D80 0.91836 0.00000 0.00000 0.00003 0.00003 0.91839 D81 3.06004 0.00000 0.00000 0.00004 0.00004 3.06008 D82 -1.20123 0.00000 0.00000 0.00004 0.00004 -1.20119 D83 -1.19618 0.00000 0.00000 0.00003 0.00003 -1.19615 D84 0.94550 0.00000 0.00000 0.00004 0.00004 0.94554 D85 2.96742 0.00000 0.00000 0.00004 0.00004 2.96746 D86 3.06499 0.00000 0.00000 0.00002 0.00002 3.06501 D87 -1.07652 0.00000 0.00000 0.00003 0.00003 -1.07649 D88 0.94540 0.00000 0.00000 0.00003 0.00003 0.94544 D89 -0.40187 0.00000 0.00000 -0.00003 -0.00003 -0.40190 D90 1.70027 0.00000 0.00000 -0.00002 -0.00002 1.70025 D91 -2.52808 0.00000 0.00000 -0.00003 -0.00003 -2.52811 D92 -2.54089 0.00000 0.00000 -0.00005 -0.00005 -2.54093 D93 -0.43875 0.00000 0.00000 -0.00004 -0.00004 -0.43879 D94 1.61608 0.00000 0.00000 -0.00004 -0.00004 1.61604 D95 1.72027 0.00000 0.00000 -0.00005 -0.00005 1.72022 D96 -2.46078 0.00000 0.00000 -0.00004 -0.00004 -2.46082 D97 -0.40595 0.00000 0.00000 -0.00004 -0.00004 -0.40599 D98 2.05180 0.00000 0.00000 -0.00001 -0.00001 2.05179 D99 -0.66459 0.00000 0.00000 0.00003 0.00003 -0.66456 D100 -0.04687 0.00000 0.00000 -0.00003 -0.00003 -0.04690 D101 -2.76326 0.00000 0.00000 0.00001 0.00001 -2.76325 D102 -2.13719 0.00000 0.00000 -0.00003 -0.00003 -2.13722 D103 1.42960 0.00000 0.00000 0.00001 0.00001 1.42961 D104 0.23492 0.00000 0.00000 0.00001 0.00001 0.23493 D105 -1.45471 0.00000 0.00000 0.00002 0.00002 -1.45470 D106 2.30534 0.00000 0.00000 0.00003 0.00003 2.30537 D107 3.06094 0.00000 0.00000 -0.00003 -0.00003 3.06092 D108 1.37131 0.00000 0.00000 -0.00002 -0.00002 1.37129 D109 -1.15182 0.00000 0.00000 -0.00001 -0.00001 -1.15183 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000497 0.001800 YES RMS Displacement 0.000090 0.001200 YES Predicted change in Energy=-3.785477D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4966 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5388 -DE/DX = 0.0 ! ! R3 R(1,7) 1.1102 -DE/DX = 0.0 ! ! R4 R(1,25) 1.1098 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4033 -DE/DX = 0.0 ! ! R6 R(2,16) 2.3098 -DE/DX = 0.0 ! ! R7 R(2,30) 1.086 -DE/DX = 0.0 ! ! R8 R(3,4) 1.4936 -DE/DX = 0.0 ! ! R9 R(3,15) 1.394 -DE/DX = 0.0 ! ! R10 R(4,5) 1.5384 -DE/DX = 0.0 ! ! R11 R(4,8) 1.1095 -DE/DX = 0.0 ! ! R12 R(4,28) 1.1083 -DE/DX = 0.0 ! ! R13 R(5,6) 1.5361 -DE/DX = 0.0 ! ! R14 R(5,9) 1.1046 -DE/DX = 0.0 ! ! R15 R(5,27) 1.107 -DE/DX = 0.0 ! ! R16 R(6,10) 1.1046 -DE/DX = 0.0 ! ! R17 R(6,26) 1.1071 -DE/DX = 0.0 ! ! R18 R(11,12) 1.5658 -DE/DX = 0.0 ! ! R19 R(11,16) 1.4966 -DE/DX = 0.0 ! ! R20 R(11,17) 1.1036 -DE/DX = 0.0 ! ! R21 R(11,24) 1.1042 -DE/DX = 0.0 ! ! R22 R(12,13) 1.5504 -DE/DX = 0.0 ! ! R23 R(12,18) 1.106 -DE/DX = 0.0 ! ! R24 R(12,23) 1.1031 -DE/DX = 0.0 ! ! R25 R(13,14) 1.5627 -DE/DX = 0.0 ! ! R26 R(13,19) 1.1034 -DE/DX = 0.0 ! ! R27 R(13,22) 1.1058 -DE/DX = 0.0 ! ! R28 R(14,15) 1.482 -DE/DX = 0.0 ! ! R29 R(14,20) 1.1044 -DE/DX = 0.0 ! ! R30 R(14,21) 1.1049 -DE/DX = 0.0 ! ! R31 R(15,16) 1.4337 -DE/DX = 0.0 ! ! R32 R(16,29) 1.0802 -DE/DX = 0.0 ! ! A1 A(2,1,6) 112.617 -DE/DX = 0.0 ! ! A2 A(2,1,7) 109.5234 -DE/DX = 0.0 ! ! A3 A(2,1,25) 109.3157 -DE/DX = 0.0 ! ! A4 A(6,1,7) 109.6873 -DE/DX = 0.0 ! ! A5 A(6,1,25) 109.7918 -DE/DX = 0.0 ! ! A6 A(7,1,25) 105.6688 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.5224 -DE/DX = 0.0 ! ! A8 A(1,2,16) 139.2378 -DE/DX = 0.0 ! ! A9 A(1,2,30) 115.2218 -DE/DX = 0.0 ! ! A10 A(3,2,16) 70.8008 -DE/DX = 0.0 ! ! A11 A(3,2,30) 123.17 -DE/DX = 0.0 ! ! A12 A(16,2,30) 74.7769 -DE/DX = 0.0 ! ! A13 A(2,3,4) 123.8286 -DE/DX = 0.0 ! ! A14 A(2,3,15) 108.049 -DE/DX = 0.0 ! ! A15 A(4,3,15) 127.65 -DE/DX = 0.0 ! ! A16 A(3,4,5) 111.5177 -DE/DX = 0.0 ! ! A17 A(3,4,8) 109.3972 -DE/DX = 0.0 ! ! A18 A(3,4,28) 109.6969 -DE/DX = 0.0 ! ! A19 A(5,4,8) 109.9794 -DE/DX = 0.0 ! ! A20 A(5,4,28) 110.1563 -DE/DX = 0.0 ! ! A21 A(8,4,28) 105.9378 -DE/DX = 0.0 ! ! A22 A(4,5,6) 111.0106 -DE/DX = 0.0 ! ! A23 A(4,5,9) 109.9706 -DE/DX = 0.0 ! ! A24 A(4,5,27) 109.655 -DE/DX = 0.0 ! ! A25 A(6,5,9) 110.2246 -DE/DX = 0.0 ! ! A26 A(6,5,27) 109.5474 -DE/DX = 0.0 ! ! A27 A(9,5,27) 106.3204 -DE/DX = 0.0 ! ! A28 A(1,6,5) 111.1181 -DE/DX = 0.0 ! ! A29 A(1,6,10) 109.9594 -DE/DX = 0.0 ! ! A30 A(1,6,26) 109.5876 -DE/DX = 0.0 ! ! A31 A(5,6,10) 110.2079 -DE/DX = 0.0 ! ! A32 A(5,6,26) 109.4674 -DE/DX = 0.0 ! ! A33 A(10,6,26) 106.3846 -DE/DX = 0.0 ! ! A34 A(12,11,16) 105.9959 -DE/DX = 0.0 ! ! A35 A(12,11,17) 110.6872 -DE/DX = 0.0 ! ! A36 A(12,11,24) 109.2655 -DE/DX = 0.0 ! ! A37 A(16,11,17) 110.8972 -DE/DX = 0.0 ! ! A38 A(16,11,24) 113.622 -DE/DX = 0.0 ! ! A39 A(17,11,24) 106.4171 -DE/DX = 0.0 ! ! A40 A(11,12,13) 115.419 -DE/DX = 0.0 ! ! A41 A(11,12,18) 107.947 -DE/DX = 0.0 ! ! A42 A(11,12,23) 109.082 -DE/DX = 0.0 ! ! A43 A(13,12,18) 108.3736 -DE/DX = 0.0 ! ! A44 A(13,12,23) 108.8338 -DE/DX = 0.0 ! ! A45 A(18,12,23) 106.8532 -DE/DX = 0.0 ! ! A46 A(12,13,14) 114.7582 -DE/DX = 0.0 ! ! A47 A(12,13,19) 108.9005 -DE/DX = 0.0 ! ! A48 A(12,13,22) 108.633 -DE/DX = 0.0 ! ! A49 A(14,13,19) 109.1832 -DE/DX = 0.0 ! ! A50 A(14,13,22) 108.3651 -DE/DX = 0.0 ! ! A51 A(19,13,22) 106.6998 -DE/DX = 0.0 ! ! A52 A(13,14,15) 105.2586 -DE/DX = 0.0 ! ! A53 A(13,14,20) 110.9479 -DE/DX = 0.0 ! ! A54 A(13,14,21) 110.0221 -DE/DX = 0.0 ! ! A55 A(15,14,20) 111.2495 -DE/DX = 0.0 ! ! A56 A(15,14,21) 112.8213 -DE/DX = 0.0 ! ! A57 A(20,14,21) 106.6139 -DE/DX = 0.0 ! ! A58 A(3,15,14) 134.0104 -DE/DX = 0.0 ! ! A59 A(3,15,16) 107.0743 -DE/DX = 0.0 ! ! A60 A(14,15,16) 115.4132 -DE/DX = 0.0 ! ! A61 A(2,16,11) 103.2581 -DE/DX = 0.0 ! ! A62 A(2,16,15) 69.9946 -DE/DX = 0.0 ! ! A63 A(2,16,29) 124.2119 -DE/DX = 0.0 ! ! A64 A(11,16,15) 111.5625 -DE/DX = 0.0 ! ! A65 A(11,16,29) 117.2725 -DE/DX = 0.0 ! ! A66 A(15,16,29) 121.1635 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.8558 -DE/DX = 0.0 ! ! D2 D(6,1,2,16) 94.8403 -DE/DX = 0.0 ! ! D3 D(6,1,2,30) -169.3121 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 121.4837 -DE/DX = 0.0 ! ! D5 D(7,1,2,16) -142.8201 -DE/DX = 0.0 ! ! D6 D(7,1,2,30) -46.9726 -DE/DX = 0.0 ! ! D7 D(25,1,2,3) -123.1803 -DE/DX = 0.0 ! ! D8 D(25,1,2,16) -27.4842 -DE/DX = 0.0 ! ! D9 D(25,1,2,30) 68.3633 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 41.8976 -DE/DX = 0.0 ! ! D11 D(2,1,6,10) 164.1891 -DE/DX = 0.0 ! ! D12 D(2,1,6,26) -79.21 -DE/DX = 0.0 ! ! D13 D(7,1,6,5) -80.3497 -DE/DX = 0.0 ! ! D14 D(7,1,6,10) 41.9419 -DE/DX = 0.0 ! ! D15 D(7,1,6,26) 158.5428 -DE/DX = 0.0 ! ! D16 D(25,1,6,5) 163.9535 -DE/DX = 0.0 ! ! D17 D(25,1,6,10) -73.755 -DE/DX = 0.0 ! ! D18 D(25,1,6,26) 42.8459 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) -22.3467 -DE/DX = 0.0 ! ! D20 D(1,2,3,15) 150.2936 -DE/DX = 0.0 ! ! D21 D(16,2,3,4) -158.8779 -DE/DX = 0.0 ! ! D22 D(16,2,3,15) 13.7625 -DE/DX = 0.0 ! ! D23 D(30,2,3,4) 145.1627 -DE/DX = 0.0 ! ! D24 D(30,2,3,15) -42.197 -DE/DX = 0.0 ! ! D25 D(1,2,16,11) -19.9278 -DE/DX = 0.0 ! ! D26 D(1,2,16,15) -128.3515 -DE/DX = 0.0 ! ! D27 D(1,2,16,29) 116.9144 -DE/DX = 0.0 ! ! D28 D(3,2,16,11) 94.8882 -DE/DX = 0.0 ! ! D29 D(3,2,16,15) -13.5355 -DE/DX = 0.0 ! ! D30 D(3,2,16,29) -128.2696 -DE/DX = 0.0 ! ! D31 D(30,2,16,11) -131.0705 -DE/DX = 0.0 ! ! D32 D(30,2,16,15) 120.5058 -DE/DX = 0.0 ! ! D33 D(30,2,16,29) 5.7717 -DE/DX = 0.0 ! ! D34 D(2,3,4,5) 1.3408 -DE/DX = 0.0 ! ! D35 D(2,3,4,8) 123.225 -DE/DX = 0.0 ! ! D36 D(2,3,4,28) -120.9733 -DE/DX = 0.0 ! ! D37 D(15,3,4,5) -169.8104 -DE/DX = 0.0 ! ! D38 D(15,3,4,8) -47.9262 -DE/DX = 0.0 ! ! D39 D(15,3,4,28) 67.8755 -DE/DX = 0.0 ! ! D40 D(2,3,15,14) -179.309 -DE/DX = 0.0 ! ! D41 D(2,3,15,16) -22.2489 -DE/DX = 0.0 ! ! D42 D(4,3,15,14) -7.0329 -DE/DX = 0.0 ! ! D43 D(4,3,15,16) 150.0272 -DE/DX = 0.0 ! ! D44 D(3,4,5,6) 40.0783 -DE/DX = 0.0 ! ! D45 D(3,4,5,9) 162.3263 -DE/DX = 0.0 ! ! D46 D(3,4,5,27) -81.1046 -DE/DX = 0.0 ! ! D47 D(8,4,5,6) -81.4688 -DE/DX = 0.0 ! ! D48 D(8,4,5,9) 40.7793 -DE/DX = 0.0 ! ! D49 D(8,4,5,27) 157.3484 -DE/DX = 0.0 ! ! D50 D(28,4,5,6) 162.1277 -DE/DX = 0.0 ! ! D51 D(28,4,5,9) -75.6243 -DE/DX = 0.0 ! ! D52 D(28,4,5,27) 40.9448 -DE/DX = 0.0 ! ! D53 D(4,5,6,1) -62.6971 -DE/DX = 0.0 ! ! D54 D(4,5,6,10) 175.1555 -DE/DX = 0.0 ! ! D55 D(4,5,6,26) 58.481 -DE/DX = 0.0 ! ! D56 D(9,5,6,1) 175.2025 -DE/DX = 0.0 ! ! D57 D(9,5,6,10) 53.0552 -DE/DX = 0.0 ! ! D58 D(9,5,6,26) -63.6193 -DE/DX = 0.0 ! ! D59 D(27,5,6,1) 58.549 -DE/DX = 0.0 ! ! D60 D(27,5,6,10) -63.5984 -DE/DX = 0.0 ! ! D61 D(27,5,6,26) 179.7271 -DE/DX = 0.0 ! ! D62 D(16,11,12,13) -17.1289 -DE/DX = 0.0 ! ! D63 D(16,11,12,18) 104.2555 -DE/DX = 0.0 ! ! D64 D(16,11,12,23) -139.9901 -DE/DX = 0.0 ! ! D65 D(17,11,12,13) 103.1946 -DE/DX = 0.0 ! ! D66 D(17,11,12,18) -135.421 -DE/DX = 0.0 ! ! D67 D(17,11,12,23) -19.6666 -DE/DX = 0.0 ! ! D68 D(24,11,12,13) -139.9327 -DE/DX = 0.0 ! ! D69 D(24,11,12,18) -18.5483 -DE/DX = 0.0 ! ! D70 D(24,11,12,23) 97.2061 -DE/DX = 0.0 ! ! D71 D(12,11,16,2) -115.5487 -DE/DX = 0.0 ! ! D72 D(12,11,16,15) -42.0965 -DE/DX = 0.0 ! ! D73 D(12,11,16,29) 103.9748 -DE/DX = 0.0 ! ! D74 D(17,11,16,2) 124.2645 -DE/DX = 0.0 ! ! D75 D(17,11,16,15) -162.2833 -DE/DX = 0.0 ! ! D76 D(17,11,16,29) -16.212 -DE/DX = 0.0 ! ! D77 D(24,11,16,2) 4.4512 -DE/DX = 0.0 ! ! D78 D(24,11,16,15) 77.9034 -DE/DX = 0.0 ! ! D79 D(24,11,16,29) -136.0253 -DE/DX = 0.0 ! ! D80 D(11,12,13,14) 52.6182 -DE/DX = 0.0 ! ! D81 D(11,12,13,19) 175.3272 -DE/DX = 0.0 ! ! D82 D(11,12,13,22) -68.8252 -DE/DX = 0.0 ! ! D83 D(18,12,13,14) -68.5358 -DE/DX = 0.0 ! ! D84 D(18,12,13,19) 54.1732 -DE/DX = 0.0 ! ! D85 D(18,12,13,22) 170.0209 -DE/DX = 0.0 ! ! D86 D(23,12,13,14) 175.611 -DE/DX = 0.0 ! ! D87 D(23,12,13,19) -61.68 -DE/DX = 0.0 ! ! D88 D(23,12,13,22) 54.1677 -DE/DX = 0.0 ! ! D89 D(12,13,14,15) -23.0254 -DE/DX = 0.0 ! ! D90 D(12,13,14,20) 97.4183 -DE/DX = 0.0 ! ! D91 D(12,13,14,21) -144.8486 -DE/DX = 0.0 ! ! D92 D(19,13,14,15) -145.582 -DE/DX = 0.0 ! ! D93 D(19,13,14,20) -25.1384 -DE/DX = 0.0 ! ! D94 D(19,13,14,21) 92.5948 -DE/DX = 0.0 ! ! D95 D(22,13,14,15) 98.5641 -DE/DX = 0.0 ! ! D96 D(22,13,14,20) -140.9922 -DE/DX = 0.0 ! ! D97 D(22,13,14,21) -23.2591 -DE/DX = 0.0 ! ! D98 D(13,14,15,3) 117.5596 -DE/DX = 0.0 ! ! D99 D(13,14,15,16) -38.0783 -DE/DX = 0.0 ! ! D100 D(20,14,15,3) -2.6853 -DE/DX = 0.0 ! ! D101 D(20,14,15,16) -158.3232 -DE/DX = 0.0 ! ! D102 D(21,14,15,3) -122.452 -DE/DX = 0.0 ! ! D103 D(21,14,15,16) 81.9101 -DE/DX = 0.0 ! ! D104 D(3,15,16,2) 13.4599 -DE/DX = 0.0 ! ! D105 D(3,15,16,11) -83.349 -DE/DX = 0.0 ! ! D106 D(3,15,16,29) 132.0861 -DE/DX = 0.0 ! ! D107 D(14,15,16,2) 175.3792 -DE/DX = 0.0 ! ! D108 D(14,15,16,11) 78.5703 -DE/DX = 0.0 ! ! D109 D(14,15,16,29) -65.9946 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.163582 -1.528377 0.307589 2 6 0 1.067435 -0.780022 0.999230 3 6 0 0.609697 0.445089 0.490443 4 6 0 1.413688 1.323521 -0.411127 5 6 0 2.782703 0.699866 -0.732721 6 6 0 2.658074 -0.813852 -0.962339 7 1 0 3.011964 -1.675400 1.008391 8 1 0 0.849379 1.503686 -1.349283 9 1 0 3.219164 1.186513 -1.623142 10 1 0 3.630345 -1.233421 -1.276707 11 6 0 -1.641819 -1.420375 -0.188274 12 6 0 -2.384079 -0.338839 -1.043260 13 6 0 -2.866385 0.910769 -0.262540 14 6 0 -1.761410 1.619502 0.585337 15 6 0 -0.734429 0.580444 0.834360 16 6 0 -1.240477 -0.737990 1.081764 17 1 0 -2.305844 -2.277330 0.018147 18 1 0 -1.696701 -0.006196 -1.843374 19 1 0 -3.295665 1.634509 -0.976340 20 1 0 -1.335951 2.480061 0.039295 21 1 0 -2.199006 2.021485 1.516869 22 1 0 -3.686016 0.609040 0.415677 23 1 0 -3.251617 -0.805007 -1.540256 24 1 0 -0.788755 -1.818497 -0.765294 25 1 0 1.806977 -2.547420 0.050690 26 1 0 1.952351 -1.004026 -1.793855 27 1 0 3.484397 0.891373 0.101812 28 1 0 1.548079 2.318167 0.058981 29 1 0 -1.820705 -0.957211 1.966191 30 1 0 0.810799 -1.145376 1.989184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496643 0.000000 3 C 2.518444 1.403312 0.000000 4 C 3.035162 2.556147 1.493610 0.000000 5 C 2.535867 2.851642 2.506590 1.538366 0.000000 6 C 1.538761 2.525674 2.809156 2.533909 1.536099 7 H 1.110177 2.140789 3.245863 3.682804 2.953967 8 H 3.696722 3.283045 2.136040 1.109523 2.182663 9 H 3.494653 3.920973 3.438935 2.178875 1.104615 10 H 2.179079 3.457451 3.881305 3.492957 2.179912 11 C 3.839091 3.026595 3.001656 4.112754 4.936420 12 C 4.890911 4.034769 3.453909 4.193574 5.279298 13 C 5.619167 4.463830 3.587058 4.302495 5.672543 14 C 5.039033 3.732478 2.647717 3.340927 4.819956 15 C 3.622579 2.263794 1.394014 2.591873 3.852301 16 C 3.579340 2.309770 2.274308 3.677382 4.641741 17 H 4.540977 3.818831 4.016841 5.194739 5.943131 18 H 4.673912 4.039759 3.312074 3.673417 4.668740 19 H 6.438610 5.363719 4.337975 4.753334 6.154630 20 H 5.327878 4.162437 2.851350 3.016783 4.552846 21 H 5.752916 4.334285 3.380442 4.154019 5.623589 22 H 6.228806 4.986515 4.299491 5.215464 6.570494 23 H 5.767337 5.010372 4.538307 5.250774 6.271345 24 H 3.154606 2.763588 2.942170 3.853370 4.370186 25 H 1.109781 2.137836 3.252994 3.918179 3.480035 26 H 2.176150 2.938465 3.020045 2.760356 2.172265 27 H 2.764432 3.072559 2.934979 2.176624 1.107020 28 H 3.903402 3.273203 2.138958 1.108325 2.184030 29 H 4.353358 3.050863 3.170351 4.616781 5.587610 30 H 2.191911 1.085981 2.194594 3.495771 3.834330 6 7 8 9 10 6 C 0.000000 7 H 2.179743 0.000000 8 H 2.965145 4.510209 0.000000 9 H 2.180124 3.893384 2.406549 0.000000 10 H 1.104616 2.408197 3.902664 2.478944 0.000000 11 C 4.410910 4.811937 4.012997 5.699462 5.386590 12 C 5.065126 5.925618 3.734140 5.836035 6.085069 13 C 5.829552 6.546642 3.916563 6.241889 6.916182 14 C 5.277154 5.815536 3.251521 5.465436 6.377884 15 C 4.084270 4.376595 2.851161 4.694415 5.176674 16 C 4.402591 4.355155 3.911853 5.559552 5.434403 17 H 5.267220 5.442608 5.110908 6.724415 6.164798 18 H 4.515816 5.752419 3.001065 5.063278 5.495871 19 H 6.437521 7.394650 4.163844 6.562169 7.502323 20 H 5.273079 6.091910 2.767151 5.018569 6.339235 21 H 6.146286 6.409346 4.216111 6.317706 7.237389 22 H 6.646129 7.101613 4.948261 7.223003 7.732267 23 H 5.937888 6.818037 4.710064 6.770822 6.900318 24 H 3.595660 4.196653 3.749857 5.082264 4.486903 25 H 2.180792 1.769068 4.391853 4.328769 2.610220 26 H 1.107082 3.070196 2.775394 2.536221 1.770798 27 H 2.173250 2.762861 3.069840 1.770005 2.536999 28 H 3.476309 4.358087 1.770528 2.627300 4.328241 29 H 5.353158 4.978741 4.917085 6.548216 6.348749 30 H 3.497688 2.467389 4.261969 4.928167 4.315511 11 12 13 14 15 11 C 0.000000 12 C 1.565781 0.000000 13 C 2.634257 1.550375 0.000000 14 C 3.139049 2.622050 1.562743 0.000000 15 C 2.423306 2.663059 2.420235 1.482007 0.000000 16 C 1.496570 2.445992 2.677524 2.464869 1.433722 17 H 1.103590 2.211437 3.249148 3.975351 3.361907 18 H 2.177676 1.106040 2.169798 2.923307 2.905232 19 H 3.562102 2.174757 1.103446 2.189292 3.309021 20 H 3.919024 3.196357 2.212693 1.104418 2.145345 21 H 3.881285 3.487068 2.201222 1.104912 2.165041 22 H 2.943131 2.173019 1.105809 2.180350 2.981271 23 H 2.190430 1.103150 2.173672 3.552057 3.727534 24 H 1.104161 2.193562 3.466728 3.819699 2.883880 25 H 3.636142 4.862048 5.822155 5.512030 4.105656 26 H 3.958446 4.450898 5.406624 5.131811 4.078829 27 H 5.630845 6.104394 6.361254 5.318126 4.293227 28 H 4.920699 4.872011 4.644527 3.423142 2.971656 29 H 2.210936 3.123550 3.090313 2.923991 2.196683 30 H 3.291243 4.478109 4.776994 4.028846 2.588397 16 17 18 19 20 16 C 0.000000 17 H 2.153104 0.000000 18 H 3.049606 2.999061 0.000000 19 H 3.753444 4.155867 2.449561 0.000000 20 H 3.384037 4.855297 3.139435 2.363674 0.000000 21 H 2.953438 4.553832 3.956644 2.751092 1.771548 22 H 2.870335 3.223978 3.072328 1.772476 3.027407 23 H 3.305173 2.343255 1.774188 2.504232 4.117818 24 H 2.187047 1.768013 2.295878 4.272282 4.407311 25 H 3.691087 4.121808 4.724516 6.676846 5.929055 26 H 4.305126 4.799676 3.783345 5.930588 5.129545 27 H 5.093089 6.601104 5.606527 6.905353 5.075785 28 H 4.261716 5.997748 4.421562 5.000114 2.888637 29 H 1.080247 2.402696 3.928434 4.189392 3.970234 30 H 2.279716 3.857430 4.719511 5.777988 4.642671 21 22 23 24 25 21 H 0.000000 22 H 2.327837 0.000000 23 H 4.294539 2.452326 0.000000 24 H 4.684286 3.960019 2.773701 0.000000 25 H 6.250797 6.345819 5.581799 2.816910 0.000000 26 H 6.111331 6.266993 5.213944 3.038908 2.409470 27 H 5.964948 7.182830 7.137785 5.133721 3.826440 28 H 4.031638 5.517617 5.945490 4.822055 4.872477 29 H 3.036055 2.887321 3.790230 3.044297 4.399770 30 H 4.394430 5.076932 5.392218 3.255582 2.591496 26 27 28 29 30 26 H 0.000000 27 H 3.087596 0.000000 28 H 3.825363 2.405598 0.000000 29 H 5.326921 5.919229 5.070922 0.000000 30 H 3.954049 3.854691 4.033038 2.638322 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.310074 -1.275602 -0.307703 2 6 0 -1.085149 -0.749702 -0.988090 3 6 0 -0.510037 0.464261 -0.582107 4 6 0 -1.253336 1.532451 0.150934 5 6 0 -2.708392 1.117875 0.429338 6 6 0 -2.791846 -0.361925 0.832856 7 1 0 -3.122690 -1.403275 -1.053254 8 1 0 -0.733183 1.754599 1.105466 9 1 0 -3.136836 1.754988 1.223502 10 1 0 -3.827874 -0.623134 1.113197 11 6 0 1.437795 -1.560819 0.473801 12 6 0 2.253736 -0.480996 1.261134 13 6 0 2.940423 0.601168 0.388754 14 6 0 1.991879 1.330066 -0.616799 15 6 0 0.859962 0.397746 -0.831015 16 6 0 1.209910 -0.991306 -0.891280 17 1 0 1.999914 -2.508762 0.416036 18 1 0 1.563314 0.023282 1.962807 19 1 0 3.410453 1.348557 1.050626 20 1 0 1.644183 2.293625 -0.204002 21 1 0 2.536740 1.563994 -1.549128 22 1 0 3.757710 0.126175 -0.185039 23 1 0 3.020906 -0.984293 1.873573 24 1 0 0.505333 -1.783825 1.021482 25 1 0 -2.103014 -2.291955 0.086969 26 1 0 -2.171694 -0.534275 1.733599 27 1 0 -3.324189 1.290703 -0.474219 28 1 0 -1.229629 2.473139 -0.434667 29 1 0 1.814151 -1.381087 -1.697441 30 1 0 -0.812827 -1.257762 -1.908454 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7335397 0.6664886 0.5960898 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.09677 -1.06028 -0.97995 -0.96040 -0.93604 Alpha occ. eigenvalues -- -0.87950 -0.80814 -0.78743 -0.74678 -0.72954 Alpha occ. eigenvalues -- -0.65626 -0.61999 -0.60092 -0.58097 -0.56437 Alpha occ. eigenvalues -- -0.55197 -0.52737 -0.52671 -0.50293 -0.49137 Alpha occ. eigenvalues -- -0.48191 -0.46757 -0.46338 -0.46029 -0.44501 Alpha occ. eigenvalues -- -0.43319 -0.42884 -0.41772 -0.41659 -0.40473 Alpha occ. eigenvalues -- -0.39296 -0.32975 -0.27357 Alpha virt. eigenvalues -- 0.00623 0.06469 0.15079 0.15222 0.15412 Alpha virt. eigenvalues -- 0.15827 0.15941 0.16769 0.17401 0.17879 Alpha virt. eigenvalues -- 0.18415 0.18928 0.20483 0.20960 0.21107 Alpha virt. eigenvalues -- 0.21230 0.21326 0.21827 0.22359 0.22493 Alpha virt. eigenvalues -- 0.22643 0.23023 0.23141 0.23684 0.23855 Alpha virt. eigenvalues -- 0.24060 0.24149 0.24201 0.24384 0.24453 Alpha virt. eigenvalues -- 0.24518 0.25103 0.25300 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.09677 -1.06028 -0.97995 -0.96040 -0.93604 1 1 C 1S 0.18344 0.29853 -0.09045 -0.35218 0.30879 2 1PX 0.03713 0.00805 0.08242 -0.02124 0.00596 3 1PY 0.05037 0.07415 -0.01925 0.01030 -0.01096 4 1PZ 0.00630 0.03108 -0.07293 0.00664 -0.00704 5 2 C 1S 0.27676 0.19773 0.25831 -0.20616 0.15638 6 1PX 0.04004 -0.08245 0.12813 0.07653 -0.08054 7 1PY 0.07070 0.02887 0.08909 0.09648 -0.05877 8 1PZ 0.04775 0.05765 -0.01757 -0.01898 0.00992 9 3 C 1S 0.36348 0.14850 0.34918 0.16522 -0.04458 10 1PX 0.04516 -0.13659 0.09932 0.02351 0.04487 11 1PY -0.06000 0.00329 -0.10940 0.16705 -0.07656 12 1PZ -0.00101 0.03091 -0.07523 0.05574 -0.05689 13 4 C 1S 0.21095 0.26233 -0.04044 0.37542 -0.27360 14 1PX 0.00973 -0.06684 0.10800 0.00829 0.04042 15 1PY -0.06554 -0.06001 -0.03348 0.00796 -0.01114 16 1PZ -0.02173 -0.00096 -0.05911 -0.00873 -0.01331 17 5 C 1S 0.17297 0.33461 -0.26450 0.18697 -0.19519 18 1PX 0.04346 0.04854 0.01880 0.08145 -0.06080 19 1PY -0.03397 -0.06214 0.04304 0.08861 -0.07697 20 1PZ -0.00956 -0.00536 -0.02683 -0.01332 0.00650 21 6 C 1S 0.17319 0.34089 -0.27876 -0.14039 0.10970 22 1PX 0.03247 0.03577 0.01542 -0.00827 0.00618 23 1PY 0.01642 0.03456 -0.04088 0.11811 -0.11571 24 1PZ -0.03933 -0.06271 0.00893 0.04752 -0.04417 25 7 H 1S 0.06806 0.11995 -0.04532 -0.15355 0.13991 26 8 H 1S 0.08821 0.09634 -0.02314 0.16905 -0.11880 27 9 H 1S 0.06090 0.12684 -0.12178 0.09091 -0.09726 28 10 H 1S 0.06020 0.13043 -0.12891 -0.06837 0.05570 29 11 C 1S 0.24960 -0.20408 -0.07592 -0.29619 -0.37113 30 1PX -0.00061 -0.03046 -0.06990 -0.00396 -0.01679 31 1PY 0.07649 -0.05905 -0.01769 -0.00458 -0.00349 32 1PZ -0.03820 0.01396 -0.07233 0.00420 -0.01559 33 12 C 1S 0.22600 -0.24013 -0.28926 -0.15633 -0.20085 34 1PX -0.02443 0.00453 -0.04300 0.04067 0.06525 35 1PY 0.00659 -0.01370 -0.04046 0.08408 0.12088 36 1PZ -0.06429 0.05769 0.02022 0.00567 -0.00676 37 13 C 1S 0.21693 -0.25328 -0.33129 0.10210 0.19585 38 1PX -0.06267 0.05247 0.01339 -0.01824 -0.01423 39 1PY -0.02471 0.02298 0.01910 0.07840 0.10592 40 1PZ -0.01589 0.01189 -0.02659 -0.06188 -0.09026 41 14 C 1S 0.23468 -0.22484 -0.14106 0.28472 0.37257 42 1PX -0.03553 -0.00938 -0.09866 -0.02709 0.02222 43 1PY -0.07634 0.06264 -0.00046 0.00474 -0.00481 44 1PZ 0.02504 -0.02900 -0.06072 0.00248 0.00397 45 15 C 1S 0.37942 -0.15796 0.26375 0.15767 0.12731 46 1PX -0.02866 -0.11357 -0.18334 0.00608 0.09159 47 1PY -0.06338 0.02074 -0.09177 0.13997 0.09664 48 1PZ 0.04879 -0.02195 -0.01795 0.01875 -0.01756 49 16 C 1S 0.30417 -0.17932 0.16210 -0.14596 -0.12273 50 1PX -0.02601 -0.04138 -0.09917 -0.00624 -0.02328 51 1PY 0.09179 -0.03800 0.07812 0.08127 0.09531 52 1PZ 0.06979 -0.05615 -0.03426 -0.06781 -0.10105 53 17 H 1S 0.08615 -0.07812 -0.04349 -0.13450 -0.17212 54 18 H 1S 0.09739 -0.09701 -0.12081 -0.06019 -0.08636 55 19 H 1S 0.07710 -0.09623 -0.15137 0.05122 0.09566 56 20 H 1S 0.09036 -0.07843 -0.05919 0.14100 0.16106 57 21 H 1S 0.08396 -0.08715 -0.06228 0.12154 0.17251 58 22 H 1S 0.08939 -0.10712 -0.14346 0.03770 0.08317 59 23 H 1S 0.07986 -0.09223 -0.13396 -0.07557 -0.09935 60 24 H 1S 0.10512 -0.06733 -0.01975 -0.13553 -0.16121 61 25 H 1S 0.06905 0.10939 -0.03705 -0.16612 0.14248 62 26 H 1S 0.07509 0.13961 -0.11472 -0.05480 0.03980 63 27 H 1S 0.07133 0.13946 -0.11038 0.07269 -0.07775 64 28 H 1S 0.07829 0.09445 -0.01551 0.17680 -0.12281 65 29 H 1S 0.09999 -0.06971 0.04673 -0.05963 -0.04352 66 30 H 1S 0.10610 0.05258 0.12555 -0.10257 0.07123 6 7 8 9 10 O O O O O Eigenvalues -- -0.87950 -0.80814 -0.78743 -0.74678 -0.72954 1 1 C 1S -0.09797 0.27353 -0.03033 0.12193 0.19517 2 1PX -0.10603 0.01659 0.12885 -0.10069 -0.03944 3 1PY 0.01477 -0.09429 -0.00239 -0.06672 -0.11990 4 1PZ 0.10939 -0.07165 -0.17610 0.09519 -0.10805 5 2 C 1S -0.27049 -0.03574 0.26865 -0.23147 -0.07498 6 1PX 0.04692 -0.16763 -0.01902 -0.01989 -0.09170 7 1PY -0.04310 -0.12943 -0.08270 -0.03986 -0.15556 8 1PZ -0.01382 0.03649 -0.07970 0.04931 -0.04239 9 3 C 1S -0.21016 -0.11968 -0.18801 -0.03426 -0.18299 10 1PX 0.14233 -0.09976 -0.14597 0.02465 0.13960 11 1PY 0.00671 0.16630 -0.15352 0.13902 0.05146 12 1PZ -0.01211 0.10478 -0.06058 0.09581 -0.01820 13 4 C 1S -0.17261 0.28474 -0.02217 0.23038 0.01878 14 1PX -0.08093 0.05810 -0.20955 0.11109 -0.09539 15 1PY 0.02771 0.08144 0.04043 0.06784 0.11614 16 1PZ 0.05774 0.00093 0.04189 0.01770 0.04655 17 5 C 1S 0.19330 -0.15404 0.28564 -0.21272 0.15319 18 1PX -0.09911 0.13304 -0.02549 0.12227 -0.04093 19 1PY -0.06639 0.09794 0.13747 -0.00681 0.14334 20 1PZ 0.06251 -0.06342 -0.04131 0.00091 -0.04027 21 6 C 1S 0.27603 -0.21005 -0.27016 0.06985 -0.19509 22 1PX -0.05980 0.06364 0.01709 0.01930 -0.01390 23 1PY 0.05722 -0.11744 0.15162 -0.15534 0.01064 24 1PZ 0.05089 -0.08532 -0.06365 0.01127 -0.10587 25 7 H 1S -0.04114 0.14759 0.00082 0.06443 0.15815 26 8 H 1S -0.06660 0.15212 -0.04268 0.14807 0.02102 27 9 H 1S 0.11256 -0.09319 0.16391 -0.12725 0.11264 28 10 H 1S 0.15555 -0.12590 -0.16202 0.04476 -0.09896 29 11 C 1S 0.11803 0.26869 -0.02000 -0.14872 -0.24012 30 1PX -0.05361 -0.02209 -0.02443 0.00196 0.06551 31 1PY -0.01720 -0.08851 -0.02782 0.05849 0.17203 32 1PZ -0.13691 -0.01553 -0.15601 -0.20030 0.05177 33 12 C 1S -0.29779 -0.15774 -0.19100 -0.10570 0.27517 34 1PX -0.08248 -0.09866 0.05930 0.10636 -0.00793 35 1PY -0.07077 -0.11622 0.05513 0.12300 0.03347 36 1PZ -0.05523 -0.04023 -0.08972 -0.09339 0.11839 37 13 C 1S -0.25162 -0.17016 0.20065 0.22265 -0.20840 38 1PX -0.04742 -0.05617 0.08132 0.10688 -0.13049 39 1PY 0.04844 0.07602 0.04384 -0.05589 -0.13280 40 1PZ -0.12280 -0.11867 -0.06098 0.03522 0.09474 41 14 C 1S 0.14419 0.24738 -0.02104 -0.27368 -0.04458 42 1PX -0.08016 -0.01807 0.16090 0.05928 -0.18697 43 1PY -0.03688 0.07410 -0.02525 -0.14033 -0.10112 44 1PZ -0.08235 -0.04986 0.02516 0.06612 -0.06737 45 15 C 1S 0.22137 -0.09842 -0.17405 0.02635 0.24646 46 1PX 0.14572 0.14942 0.11620 0.00814 0.11637 47 1PY -0.07025 0.12901 -0.16244 -0.19351 -0.03369 48 1PZ -0.02450 0.02257 -0.06605 -0.00390 -0.03067 49 16 C 1S 0.32585 0.00719 0.23504 0.31716 0.06755 50 1PX 0.04172 0.07994 0.03233 0.07001 0.00545 51 1PY 0.04409 -0.12272 -0.07120 0.02442 0.19539 52 1PZ 0.00950 0.07882 -0.05566 -0.07176 -0.09743 53 17 H 1S 0.05041 0.15907 0.00229 -0.09032 -0.17984 54 18 H 1S -0.14429 -0.07870 -0.12897 -0.08958 0.18029 55 19 H 1S -0.14879 -0.10255 0.10745 0.11885 -0.14969 56 20 H 1S 0.04082 0.14482 -0.04757 -0.18788 -0.05362 57 21 H 1S 0.07574 0.13822 0.02195 -0.15715 -0.05576 58 22 H 1S -0.10821 -0.08277 0.13461 0.15235 -0.14907 59 23 H 1S -0.16687 -0.09351 -0.10693 -0.06926 0.15312 60 24 H 1S 0.03913 0.13846 -0.03950 -0.13299 -0.14833 61 25 H 1S -0.03927 0.15976 -0.03518 0.09863 0.12521 62 26 H 1S 0.12281 -0.10082 -0.16083 0.05841 -0.14584 63 27 H 1S 0.08274 -0.07150 0.16871 -0.13689 0.11836 64 28 H 1S -0.08039 0.16793 -0.00530 0.13205 0.05205 65 29 H 1S 0.15316 0.02244 0.16162 0.20109 0.03262 66 30 H 1S -0.09762 -0.02175 0.18941 -0.11745 0.01457 11 12 13 14 15 O O O O O Eigenvalues -- -0.65626 -0.61999 -0.60092 -0.58097 -0.56437 1 1 C 1S 0.16844 -0.05306 0.01989 0.02088 0.09542 2 1PX -0.15869 0.08914 0.20989 -0.08582 0.16039 3 1PY -0.12161 -0.19499 0.08690 -0.04225 -0.18812 4 1PZ -0.03500 -0.01857 0.07072 0.02873 0.17244 5 2 C 1S -0.22419 0.12089 0.00761 -0.07259 -0.11189 6 1PX -0.01740 0.10572 -0.08763 0.06829 0.03547 7 1PY 0.02861 -0.26272 0.01656 0.02696 0.01709 8 1PZ 0.07621 -0.19673 0.24595 0.03997 0.22487 9 3 C 1S 0.12880 -0.17751 -0.06705 0.03983 0.06517 10 1PX 0.23437 0.23947 -0.09448 0.00851 0.11055 11 1PY 0.06912 -0.04622 -0.12286 -0.01295 -0.07729 12 1PZ -0.00828 -0.03766 0.17351 0.03785 0.04882 13 4 C 1S -0.12899 0.07487 -0.01479 -0.02649 -0.07082 14 1PX -0.01635 0.03765 -0.08394 0.02740 -0.06575 15 1PY -0.02755 0.27156 -0.16727 -0.01462 -0.14092 16 1PZ -0.07908 0.23594 0.15473 -0.02983 0.20329 17 5 C 1S 0.15570 -0.03192 0.02983 0.01627 0.09491 18 1PX -0.16995 -0.00148 0.17038 -0.06787 0.09471 19 1PY 0.08983 0.14304 -0.05250 0.01600 0.10839 20 1PZ -0.09446 0.25114 0.05691 -0.05259 0.19863 21 6 C 1S -0.15461 0.04895 -0.03836 -0.02433 -0.09575 22 1PX -0.07821 -0.04780 0.26625 -0.06215 0.29326 23 1PY 0.00358 -0.03333 0.06666 -0.02538 0.00995 24 1PZ -0.17340 0.27405 -0.01563 -0.06066 0.07657 25 7 H 1S 0.17655 -0.04315 -0.13391 0.04376 -0.10105 26 8 H 1S -0.11331 0.21795 0.03304 -0.01669 0.04460 27 9 H 1S 0.10510 0.15971 -0.02348 0.00626 0.16469 28 10 H 1S -0.05423 0.10483 -0.20063 0.02169 -0.22813 29 11 C 1S 0.14824 0.05218 0.00713 -0.04397 -0.03990 30 1PX -0.08377 -0.15010 -0.15143 -0.21595 0.04014 31 1PY -0.08704 -0.02879 0.21158 0.07067 -0.16946 32 1PZ 0.04191 0.08457 0.01857 -0.12974 0.00277 33 12 C 1S -0.17016 -0.06559 -0.02977 0.01648 0.00396 34 1PX -0.00092 -0.06077 -0.20620 -0.17858 0.17653 35 1PY 0.00622 0.05025 0.12521 0.24642 -0.09755 36 1PZ -0.12005 0.00524 -0.12399 0.18264 0.17862 37 13 C 1S 0.16976 0.06612 0.02754 -0.02571 -0.03890 38 1PX 0.11212 0.02637 -0.18073 -0.14110 0.18959 39 1PY 0.03753 0.08215 0.00665 0.30870 0.04364 40 1PZ -0.00392 0.04110 -0.05297 0.25482 0.06426 41 14 C 1S -0.12804 -0.04666 -0.01347 0.03694 0.01172 42 1PX -0.02983 -0.02271 -0.00468 0.02684 0.01871 43 1PY -0.07518 0.00276 -0.18221 0.31536 0.17567 44 1PZ 0.10318 0.08977 0.13532 0.24200 -0.12656 45 15 C 1S 0.16510 0.07066 0.01559 -0.15811 0.03245 46 1PX -0.20649 -0.07879 0.17241 -0.14496 -0.14156 47 1PY 0.05702 -0.01657 -0.10183 -0.07939 -0.00411 48 1PZ 0.09438 0.03444 0.15464 0.06900 -0.05895 49 16 C 1S -0.17495 -0.11156 -0.05280 0.19073 0.05408 50 1PX -0.08842 -0.17435 -0.05323 -0.03414 -0.00047 51 1PY 0.05439 0.06177 0.16171 -0.16441 -0.05449 52 1PZ 0.17325 0.08528 0.22447 -0.00006 -0.14914 53 17 H 1S 0.08747 -0.01312 -0.17332 -0.13255 0.09806 54 18 H 1S -0.12391 0.01526 0.05809 0.23991 -0.02422 55 19 H 1S 0.12461 0.09204 -0.05786 0.19758 0.08550 56 20 H 1S -0.07360 0.01022 -0.08236 0.26141 0.07339 57 21 H 1S -0.13452 -0.07955 -0.11170 -0.06582 0.11349 58 22 H 1S 0.11913 0.00317 -0.06460 -0.26193 0.04497 59 23 H 1S -0.12416 -0.07267 -0.19752 -0.08656 0.18924 60 24 H 1S 0.13396 0.14112 0.07042 0.05123 -0.00706 61 25 H 1S 0.12411 0.10185 -0.00140 0.03320 0.22836 62 26 H 1S -0.18800 0.15890 0.06735 -0.06405 0.10993 63 27 H 1S 0.19062 -0.13252 -0.08820 0.06362 -0.09328 64 28 H 1S -0.04973 0.10623 -0.15877 -0.00828 -0.19119 65 29 H 1S -0.21101 -0.17407 -0.19898 0.12529 0.11940 66 30 H 1S -0.17173 0.25938 -0.16019 -0.04878 -0.18129 16 17 18 19 20 O O O O O Eigenvalues -- -0.55197 -0.52737 -0.52671 -0.50293 -0.49137 1 1 C 1S 0.00768 0.02287 0.00317 -0.03063 0.01167 2 1PX -0.09496 -0.22854 -0.11355 0.13472 -0.24256 3 1PY -0.05021 -0.05976 0.27368 -0.26840 -0.04567 4 1PZ 0.20479 -0.22428 -0.17892 -0.08102 -0.00123 5 2 C 1S -0.05907 -0.04333 -0.02788 -0.02403 0.00376 6 1PX 0.15157 0.04219 -0.10693 -0.05558 0.10760 7 1PY 0.14309 0.08001 -0.08159 -0.11004 0.29328 8 1PZ 0.05193 -0.00149 -0.07082 -0.05892 -0.01225 9 3 C 1S -0.03746 0.10221 -0.11815 0.13451 0.05532 10 1PX -0.07600 -0.00943 0.06222 -0.10682 -0.14879 11 1PY -0.15842 -0.04717 0.05629 0.27743 -0.19663 12 1PZ -0.11505 0.10702 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0.02189 0.11590 -0.06706 0.06630 56 57 58 59 60 V V V V V Eigenvalues -- 0.23141 0.23684 0.23855 0.24060 0.24149 1 1 C 1S 0.02022 -0.08722 0.46912 0.00772 0.00449 2 1PX 0.00938 0.03500 -0.13406 -0.00992 -0.00341 3 1PY -0.02001 -0.01925 -0.18751 -0.04529 0.03329 4 1PZ 0.02252 0.01346 -0.09013 -0.00928 0.04283 5 2 C 1S -0.00160 -0.12184 -0.01809 -0.15101 0.03221 6 1PX -0.02612 -0.08006 0.12484 -0.06957 0.00820 7 1PY -0.04159 0.16245 0.11799 0.16389 -0.06546 8 1PZ -0.07248 0.23956 0.00352 0.25722 -0.08933 9 3 C 1S 0.03741 -0.03873 -0.09791 -0.12231 0.01092 10 1PX 0.03869 0.08141 -0.03516 0.03730 -0.05044 11 1PY -0.07736 0.04244 0.04200 -0.02777 -0.02673 12 1PZ 0.00247 -0.01084 0.01973 -0.06517 0.00826 13 4 C 1S -0.04153 -0.28092 0.04149 0.21321 0.04686 14 1PX -0.02407 -0.07946 0.06183 0.05598 0.05083 15 1PY -0.02966 -0.19138 0.00475 0.05045 0.05939 16 1PZ -0.08652 -0.15183 0.04646 -0.03364 0.01987 17 5 C 1S 0.02533 0.07898 0.18530 -0.05147 0.16696 18 1PX -0.00348 0.02913 -0.11448 -0.00793 -0.08219 19 1PY 0.02939 0.07100 0.02960 -0.04733 0.01035 20 1PZ 0.04425 0.17764 -0.08531 0.10435 -0.01174 21 6 C 1S 0.00264 -0.16973 -0.16530 -0.19197 -0.16609 22 1PX -0.00029 -0.04345 0.08289 0.01202 0.03750 23 1PY 0.00358 -0.00381 0.06388 0.02561 -0.00341 24 1PZ 0.00410 -0.20761 0.03653 -0.16663 -0.05511 25 7 H 1S 0.00428 0.07229 -0.42736 -0.02874 0.02102 26 8 H 1S 0.11155 0.33925 -0.08732 -0.12764 -0.06913 27 9 H 1S -0.06186 -0.19491 -0.11141 -0.01241 -0.12402 28 10 H 1S -0.00060 0.10656 0.18580 0.15690 0.14050 29 11 C 1S -0.09420 -0.10406 0.11969 0.02669 -0.17887 30 1PX 0.32386 -0.02294 0.01972 0.00843 0.00810 31 1PY -0.17657 0.06212 -0.08540 -0.05315 0.10052 32 1PZ -0.02590 0.03902 0.00186 -0.04037 -0.02374 33 12 C 1S -0.08494 -0.08369 -0.02982 0.15885 0.11985 34 1PX -0.34583 0.04841 -0.00038 -0.08109 0.10427 35 1PY 0.23158 -0.04942 0.02277 0.04016 -0.01556 36 1PZ -0.07786 -0.08712 -0.01689 0.12036 0.01167 37 13 C 1S -0.11478 -0.01144 0.03335 0.02716 -0.44316 38 1PX 0.01560 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-0.10175 58 22 H 1S 0.03875 0.07123 -0.02149 -0.08611 0.46806 59 23 H 1S 0.40396 0.03828 0.04013 -0.08442 -0.16068 60 24 H 1S 0.31434 0.02889 -0.06533 -0.00096 0.14574 61 25 H 1S -0.04310 0.02150 -0.36916 -0.03870 0.00097 62 26 H 1S -0.00960 0.26417 0.06421 0.23402 0.12395 63 27 H 1S 0.01093 0.06927 -0.22709 0.10813 -0.15301 64 28 H 1S 0.00562 0.23404 -0.00489 -0.17591 -0.05383 65 29 H 1S -0.20768 -0.01516 0.05547 -0.00311 0.06723 66 30 H 1S -0.06760 0.35075 0.04667 0.37709 -0.11502 61 62 63 64 65 V V V V V Eigenvalues -- 0.24201 0.24384 0.24453 0.24518 0.25103 1 1 C 1S -0.15096 0.11615 0.09058 0.03377 -0.14244 2 1PX 0.02316 -0.02302 -0.01283 -0.00165 0.02590 3 1PY 0.13549 -0.04338 -0.03764 0.00834 0.07637 4 1PZ 0.09863 0.06551 0.00574 0.11895 0.03416 5 2 C 1S 0.09488 0.04571 0.00898 0.15478 -0.14050 6 1PX -0.00793 0.02574 0.02576 0.05164 -0.13696 7 1PY -0.15871 -0.04785 -0.01648 -0.10445 -0.09533 8 1PZ -0.15617 -0.10107 -0.05446 -0.18687 0.05077 9 3 C 1S 0.05900 0.01813 0.00638 0.07509 0.12094 10 1PX -0.06899 -0.00824 -0.01519 0.00877 0.10720 11 1PY -0.02529 -0.01253 -0.02231 0.06483 -0.23378 12 1PZ 0.01126 0.00961 0.00947 0.07243 -0.12858 13 4 C 1S -0.03425 0.15649 0.02140 -0.14542 0.33224 14 1PX 0.06551 -0.02744 -0.02189 -0.13107 0.08275 15 1PY 0.05050 0.11201 0.02002 0.00269 0.10832 16 1PZ 0.01550 0.02241 -0.01477 -0.05607 0.02405 17 5 C 1S 0.36298 -0.23767 -0.08850 -0.20808 0.00433 18 1PX -0.15581 0.09148 0.03982 0.14403 -0.07996 19 1PY 0.05472 -0.13599 -0.03539 -0.11316 -0.03853 20 1PZ -0.01272 0.05606 0.01435 0.09525 0.02414 21 6 C 1S -0.26993 -0.19497 -0.02548 -0.26197 -0.07343 22 1PX 0.05714 -0.00606 -0.00776 -0.04063 0.02915 23 1PY -0.04424 0.10250 0.03803 0.10853 -0.01981 24 1PZ -0.11172 -0.10366 -0.00235 -0.16599 -0.06028 25 7 H 1S 0.16881 -0.05822 -0.06240 0.03518 0.11328 26 8 H 1S -0.01531 -0.13344 0.00270 0.16713 -0.26174 27 9 H 1S -0.28540 0.19354 0.07032 0.14798 -0.01555 28 10 H 1S 0.22014 0.14369 0.01644 0.16701 0.06552 29 11 C 1S -0.03038 -0.22746 -0.29457 0.27369 0.18488 30 1PX -0.00230 0.03046 -0.00954 -0.04442 -0.08595 31 1PY 0.03326 0.17316 0.12033 -0.15650 -0.08039 32 1PZ -0.01669 0.02013 -0.06268 0.01314 0.09738 33 12 C 1S -0.03042 -0.31424 0.35440 0.12898 -0.03904 34 1PX -0.06848 0.00632 -0.03949 0.01642 0.07590 35 1PY -0.01894 -0.09695 -0.02984 0.07937 0.02062 36 1PZ 0.02095 -0.20596 0.21295 0.09407 -0.03705 37 13 C 1S 0.25166 0.09147 0.10847 -0.06877 -0.04936 38 1PX 0.16376 0.00035 0.08231 -0.01471 -0.06335 39 1PY -0.01902 0.00310 0.05837 -0.00857 0.04527 40 1PZ -0.01257 0.11374 -0.08355 -0.07684 -0.02682 41 14 C 1S 0.04142 0.02979 -0.20585 -0.04716 -0.24997 42 1PX -0.04481 0.02905 -0.03773 -0.02310 0.02222 43 1PY 0.07775 0.01687 -0.07914 -0.00588 -0.11080 44 1PZ -0.00711 -0.03932 0.04731 0.04742 0.04141 45 15 C 1S 0.04368 0.02605 0.02363 -0.02623 -0.12104 46 1PX 0.00415 0.01040 0.01269 0.04671 0.12954 47 1PY -0.04996 -0.02068 0.06229 0.00316 0.19745 48 1PZ 0.00148 -0.01579 0.01311 -0.01739 0.02586 49 16 C 1S -0.01491 0.02662 0.18488 -0.06704 0.19568 50 1PX 0.02496 0.02235 0.12900 -0.04777 0.03608 51 1PY -0.05101 -0.08233 -0.08807 0.07329 0.07563 52 1PZ -0.02319 0.03605 -0.09569 -0.01902 -0.13426 53 17 H 1S 0.04202 0.23786 0.27620 -0.24964 -0.11406 54 18 H 1S -0.01660 0.34105 -0.34747 -0.14794 0.08165 55 19 H 1S -0.18510 -0.11859 -0.07724 0.08878 0.02811 56 20 H 1S -0.08431 -0.00196 0.15865 0.00669 0.21929 57 21 H 1S -0.01520 -0.05700 0.18743 0.06821 0.17841 58 22 H 1S -0.26746 -0.01279 -0.12829 0.01672 0.06623 59 23 H 1S 0.04701 0.22960 -0.29441 -0.08900 0.00644 60 24 H 1S 0.02050 0.17106 0.23515 -0.22962 -0.22735 61 25 H 1S 0.14506 -0.12224 -0.08489 -0.04714 0.12089 62 26 H 1S 0.21272 0.20089 0.02324 0.30117 0.07307 63 27 H 1S -0.32112 0.24482 0.08816 0.26230 -0.01378 64 28 H 1S 0.00431 -0.16294 -0.03815 0.05421 -0.25341 65 29 H 1S -0.02394 -0.03606 -0.29611 0.09451 -0.21964 66 30 H 1S -0.24260 -0.12564 -0.05346 -0.29064 0.11875 66 V Eigenvalues -- 0.25300 1 1 C 1S -0.04197 2 1PX 0.00134 3 1PY 0.00976 4 1PZ 0.01646 5 2 C 1S -0.07514 6 1PX -0.09177 7 1PY -0.04210 8 1PZ 0.01355 9 3 C 1S 0.14578 10 1PX 0.15702 11 1PY -0.08773 12 1PZ -0.06292 13 4 C 1S 0.12170 14 1PX -0.00216 15 1PY 0.03826 16 1PZ 0.00701 17 5 C 1S -0.03159 18 1PX -0.02710 19 1PY -0.02398 20 1PZ 0.00398 21 6 C 1S -0.00464 22 1PX 0.01882 23 1PY -0.00070 24 1PZ -0.00649 25 7 H 1S 0.03087 26 8 H 1S -0.08156 27 9 H 1S 0.02072 28 10 H 1S 0.01542 29 11 C 1S -0.14413 30 1PX 0.17739 31 1PY -0.02942 32 1PZ -0.12512 33 12 C 1S 0.07256 34 1PX -0.07193 35 1PY -0.00427 36 1PZ 0.04800 37 13 C 1S 0.07703 38 1PX 0.04212 39 1PY 0.01161 40 1PZ -0.03622 41 14 C 1S -0.15234 42 1PX -0.04388 43 1PY -0.03063 44 1PZ 0.06489 45 15 C 1S -0.13878 46 1PX 0.20533 47 1PY 0.05121 48 1PZ -0.06664 49 16 C 1S -0.23267 50 1PX -0.28675 51 1PY 0.18064 52 1PZ 0.32611 53 17 H 1S -0.02200 54 18 H 1S -0.10410 55 19 H 1S -0.04486 56 20 H 1S 0.08529 57 21 H 1S 0.14982 58 22 H 1S -0.08824 59 23 H 1S -0.02132 60 24 H 1S 0.25365 61 25 H 1S 0.01785 62 26 H 1S -0.00487 63 27 H 1S 0.01426 64 28 H 1S -0.09300 65 29 H 1S 0.55153 66 30 H 1S 0.05605 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.08423 2 1PX -0.02259 1.05746 3 1PY -0.03442 -0.01433 1.07308 4 1PZ -0.00794 0.06017 -0.03577 1.06300 5 2 C 1S 0.22828 0.39750 0.17998 -0.19922 1.12885 6 1PX -0.35974 -0.42005 -0.27763 0.31455 0.01619 7 1PY -0.13666 -0.24922 0.01411 0.09372 -0.02442 8 1PZ 0.20885 0.32310 0.11194 -0.05108 -0.05094 9 3 C 1S -0.00349 -0.00837 -0.01389 0.00587 0.29455 10 1PX 0.00508 0.00649 0.00534 -0.01523 -0.22704 11 1PY 0.00953 0.03703 0.00332 0.00130 -0.44201 12 1PZ -0.00750 -0.02600 0.03229 -0.02198 -0.08699 13 4 C 1S -0.01353 -0.00557 -0.01323 -0.00195 -0.00586 14 1PX 0.00442 -0.00381 0.00592 0.01220 -0.00256 15 1PY 0.01466 0.00734 0.01401 -0.00199 0.02189 16 1PZ 0.00342 0.00336 0.00192 -0.00162 0.00765 17 5 C 1S -0.00466 0.00632 -0.01022 0.00677 -0.02443 18 1PX 0.00202 -0.00040 0.00519 -0.00600 -0.01897 19 1PY 0.00447 -0.01049 0.01958 0.01230 0.01096 20 1PZ 0.01494 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0.00205 0.00022 -0.00005 -0.00235 60 24 H 1S 0.00255 0.01140 -0.00343 0.00547 -0.00188 61 25 H 1S 0.50404 0.17135 -0.75661 0.31909 0.00393 62 26 H 1S -0.00011 -0.00054 -0.00087 -0.01056 -0.00176 63 27 H 1S -0.01027 0.00423 -0.00606 -0.01539 0.00114 64 28 H 1S 0.00445 -0.00219 0.00571 -0.00117 0.02856 65 29 H 1S 0.00159 0.00430 0.00086 -0.00056 0.00110 66 30 H 1S -0.02068 -0.02458 -0.01465 0.01054 0.58236 6 7 8 9 10 6 1PX 0.95481 7 1PY 0.00060 0.97809 8 1PZ 0.00269 0.02266 1.06162 9 3 C 1S 0.14673 0.45672 0.10901 1.09138 10 1PX 0.03522 -0.35845 -0.03093 -0.00606 0.96138 11 1PY -0.39798 -0.30527 -0.33680 0.02519 0.00369 12 1PZ 0.22984 -0.44740 0.37092 -0.00145 0.01973 13 4 C 1S 0.00479 -0.01706 -0.00015 0.24587 -0.21257 14 1PX -0.00028 -0.01172 -0.01170 0.24007 -0.08899 15 1PY 0.02692 0.01904 0.01736 -0.36876 0.27949 16 1PZ -0.02167 0.04387 -0.02303 -0.25213 0.19844 17 5 C 1S 0.00447 -0.00888 -0.01529 -0.00404 -0.00043 18 1PX -0.01826 -0.01547 -0.01580 -0.00755 -0.00226 19 1PY -0.02204 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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.860013 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.867450 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.867017 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.859687 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.875110 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853747 Mulliken charges: 1 1 C -0.277770 2 C -0.123375 3 C -0.003327 4 C -0.266723 5 C -0.244657 6 C -0.242548 7 H 0.138946 8 H 0.141377 9 H 0.122612 10 H 0.121688 11 C -0.239354 12 C -0.249954 13 C -0.243134 14 C -0.250867 15 C -0.061506 16 C -0.183652 17 H 0.126414 18 H 0.130655 19 H 0.121154 20 H 0.136291 21 H 0.140666 22 H 0.128831 23 H 0.120551 24 H 0.140708 25 H 0.139987 26 H 0.132550 27 H 0.132983 28 H 0.140313 29 H 0.124890 30 H 0.146253 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.001162 2 C 0.022878 3 C -0.003327 4 C 0.014967 5 C 0.010938 6 C 0.011691 11 C 0.027767 12 C 0.001252 13 C 0.006850 14 C 0.026089 15 C -0.061506 16 C -0.058763 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1488 Y= 0.0426 Z= 0.9407 Tot= 0.9533 N-N= 4.165485621584D+02 E-N=-7.493130203217D+02 KE=-4.355697983993D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.096769 -1.165215 2 O -1.060284 -1.127998 3 O -0.979949 -1.037339 4 O -0.960404 -1.028353 5 O -0.936035 -1.004578 6 O -0.879498 -0.942631 7 O -0.808138 -0.861925 8 O -0.787431 -0.841108 9 O -0.746780 -0.811139 10 O -0.729536 -0.785838 11 O -0.656256 -0.722219 12 O -0.619991 -0.666316 13 O -0.600923 -0.641294 14 O -0.580974 -0.629584 15 O -0.564367 -0.614937 16 O -0.551968 -0.579108 17 O -0.527370 -0.575238 18 O -0.526711 -0.568737 19 O -0.502931 -0.542378 20 O -0.491366 -0.522679 21 O -0.481914 -0.521016 22 O -0.467572 -0.497508 23 O -0.463382 -0.509552 24 O -0.460293 -0.502369 25 O -0.445006 -0.509669 26 O -0.433191 -0.482502 27 O -0.428837 -0.465087 28 O -0.417722 -0.473944 29 O -0.416592 -0.462654 30 O -0.404728 -0.449173 31 O -0.392965 -0.455800 32 O -0.329747 -0.412676 33 O -0.273566 -0.367926 34 V 0.006228 -0.332381 35 V 0.064695 -0.299453 36 V 0.150793 -0.218385 37 V 0.152221 -0.220564 38 V 0.154122 -0.223035 39 V 0.158272 -0.212583 40 V 0.159407 -0.228677 41 V 0.167695 -0.225252 42 V 0.174007 -0.229651 43 V 0.178794 -0.218919 44 V 0.184148 -0.246991 45 V 0.189282 -0.221033 46 V 0.204826 -0.246563 47 V 0.209603 -0.259331 48 V 0.211066 -0.262556 49 V 0.212296 -0.259906 50 V 0.213261 -0.252356 51 V 0.218268 -0.241077 52 V 0.223591 -0.252334 53 V 0.224925 -0.256950 54 V 0.226430 -0.245535 55 V 0.230234 -0.242783 56 V 0.231408 -0.254296 57 V 0.236836 -0.265446 58 V 0.238555 -0.271449 59 V 0.240598 -0.266716 60 V 0.241490 -0.271310 61 V 0.242007 -0.266864 62 V 0.243841 -0.267481 63 V 0.244526 -0.276817 64 V 0.245178 -0.262215 65 V 0.251028 -0.247077 66 V 0.253000 -0.244063 Total kinetic energy from orbitals=-4.355697983993D+01 1|1| IMPERIAL COLLEGE-CHWS-283|FTS|RPM6|ZDO|C12H18|PK1615|09-Mar-2018| 0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid= ultrafine pop=full gfprint||Title Card Required||0,1|C,2.1635816158,-1 .5283765332,0.3075886987|C,1.0674354929,-0.7800217365,0.9992302505|C,0 .609697178,0.4450887407,0.4904434433|C,1.4136876021,1.3235205257,-0.41 11266277|C,2.7827028404,0.6998661354,-0.7327205609|C,2.6580741127,-0.8 138517452,-0.9623387617|H,3.0119638489,-1.6754004086,1.0083907339|H,0. 8493791767,1.5036859694,-1.3492829987|H,3.2191643673,1.1865128219,-1.6 231416959|H,3.6303445447,-1.2334208089,-1.2767071035|C,-1.6418192566,- 1.420375095,-0.188274053|C,-2.38407941,-0.3388391023,-1.0432600204|C,- 2.8663847791,0.9107690895,-0.2625399094|C,-1.7614104748,1.6195023492,0 .5853373179|C,-0.7344292224,0.5804437176,0.8343599557|C,-1.2404767167, -0.7379897565,1.0817639603|H,-2.305844445,-2.2773297394,0.0181473931|H ,-1.6967006417,-0.0061957053,-1.843374158|H,-3.2956653306,1.6345090492 ,-0.9763402624|H,-1.3359509226,2.4800611148,0.0392945061|H,-2.19900580 89,2.0214849624,1.5168689891|H,-3.686016183,0.6090396216,0.4156766019| H,-3.2516170573,-0.8050066913,-1.5402564412|H,-0.7887549554,-1.8184969 399,-0.7652944488|H,1.8069766235,-2.547419798,0.050690493|H,1.95235126 5,-1.0040256818,-1.7938548334|H,3.4843967192,0.8913727302,0.1018115026 |H,1.5480789778,2.318167093,0.0589809083|H,-1.8207048126,-0.957210948, 1.9661905836|H,0.8107986519,-1.1453762305,1.9891835372||Version=EM64W- G09RevD.01|State=1-A|HF=0.0903657|RMSD=6.227e-009|RMSF=4.351e-006|Dipo le=0.0305666,-0.0315285,-0.3724933|PG=C01 [X(C12H18)]||@ ALTHOUGH J.J. COULD DIAGNOSE THE FAULTS OF AN APPARATUS WITH UNCANNY ACCURACY, IT WAS JUST AS WELL NOT TO LET HIM HANDLE IT. -- GEORGE THOMPSON, ABOUT HIS FATHER Job cpu time: 0 days 0 hours 1 minutes 19.0 seconds. File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 09 13:03:07 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\product opt TS pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.1635816158,-1.5283765332,0.3075886987 C,0,1.0674354929,-0.7800217365,0.9992302505 C,0,0.609697178,0.4450887407,0.4904434433 C,0,1.4136876021,1.3235205257,-0.4111266277 C,0,2.7827028404,0.6998661354,-0.7327205609 C,0,2.6580741127,-0.8138517452,-0.9623387617 H,0,3.0119638489,-1.6754004086,1.0083907339 H,0,0.8493791767,1.5036859694,-1.3492829987 H,0,3.2191643673,1.1865128219,-1.6231416959 H,0,3.6303445447,-1.2334208089,-1.2767071035 C,0,-1.6418192566,-1.420375095,-0.188274053 C,0,-2.38407941,-0.3388391023,-1.0432600204 C,0,-2.8663847791,0.9107690895,-0.2625399094 C,0,-1.7614104748,1.6195023492,0.5853373179 C,0,-0.7344292224,0.5804437176,0.8343599557 C,0,-1.2404767167,-0.7379897565,1.0817639603 H,0,-2.305844445,-2.2773297394,0.0181473931 H,0,-1.6967006417,-0.0061957053,-1.843374158 H,0,-3.2956653306,1.6345090492,-0.9763402624 H,0,-1.3359509226,2.4800611148,0.0392945061 H,0,-2.1990058089,2.0214849624,1.5168689891 H,0,-3.686016183,0.6090396216,0.4156766019 H,0,-3.2516170573,-0.8050066913,-1.5402564412 H,0,-0.7887549554,-1.8184969399,-0.7652944488 H,0,1.8069766235,-2.547419798,0.050690493 H,0,1.952351265,-1.0040256818,-1.7938548334 H,0,3.4843967192,0.8913727302,0.1018115026 H,0,1.5480789778,2.318167093,0.0589809083 H,0,-1.8207048126,-0.957210948,1.9661905836 H,0,0.8107986519,-1.1453762305,1.9891835372 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4966 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5388 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.1102 calculate D2E/DX2 analytically ! ! R4 R(1,25) 1.1098 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4033 calculate D2E/DX2 analytically ! ! R6 R(2,16) 2.3098 calculate D2E/DX2 analytically ! ! R7 R(2,30) 1.086 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.4936 calculate D2E/DX2 analytically ! ! R9 R(3,15) 1.394 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.5384 calculate D2E/DX2 analytically ! ! R11 R(4,8) 1.1095 calculate D2E/DX2 analytically ! ! R12 R(4,28) 1.1083 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.5361 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.1046 calculate D2E/DX2 analytically ! ! R15 R(5,27) 1.107 calculate D2E/DX2 analytically ! ! R16 R(6,10) 1.1046 calculate D2E/DX2 analytically ! ! R17 R(6,26) 1.1071 calculate D2E/DX2 analytically ! ! R18 R(11,12) 1.5658 calculate D2E/DX2 analytically ! ! R19 R(11,16) 1.4966 calculate D2E/DX2 analytically ! ! R20 R(11,17) 1.1036 calculate D2E/DX2 analytically ! ! R21 R(11,24) 1.1042 calculate D2E/DX2 analytically ! ! R22 R(12,13) 1.5504 calculate D2E/DX2 analytically ! ! R23 R(12,18) 1.106 calculate D2E/DX2 analytically ! ! R24 R(12,23) 1.1031 calculate D2E/DX2 analytically ! ! R25 R(13,14) 1.5627 calculate D2E/DX2 analytically ! ! R26 R(13,19) 1.1034 calculate D2E/DX2 analytically ! ! R27 R(13,22) 1.1058 calculate D2E/DX2 analytically ! ! R28 R(14,15) 1.482 calculate D2E/DX2 analytically ! ! R29 R(14,20) 1.1044 calculate D2E/DX2 analytically ! ! R30 R(14,21) 1.1049 calculate D2E/DX2 analytically ! ! R31 R(15,16) 1.4337 calculate D2E/DX2 analytically ! ! R32 R(16,29) 1.0802 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 112.617 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 109.5234 calculate D2E/DX2 analytically ! ! A3 A(2,1,25) 109.3157 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 109.6873 calculate D2E/DX2 analytically ! ! A5 A(6,1,25) 109.7918 calculate D2E/DX2 analytically ! ! A6 A(7,1,25) 105.6688 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 120.5224 calculate D2E/DX2 analytically ! ! A8 A(1,2,16) 139.2378 calculate D2E/DX2 analytically ! ! A9 A(1,2,30) 115.2218 calculate D2E/DX2 analytically ! ! A10 A(3,2,16) 70.8008 calculate D2E/DX2 analytically ! ! A11 A(3,2,30) 123.17 calculate D2E/DX2 analytically ! ! A12 A(16,2,30) 74.7769 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 123.8286 calculate D2E/DX2 analytically ! ! A14 A(2,3,15) 108.049 calculate D2E/DX2 analytically ! ! A15 A(4,3,15) 127.65 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 111.5177 calculate D2E/DX2 analytically ! ! A17 A(3,4,8) 109.3972 calculate D2E/DX2 analytically ! ! A18 A(3,4,28) 109.6969 calculate D2E/DX2 analytically ! ! A19 A(5,4,8) 109.9794 calculate D2E/DX2 analytically ! ! A20 A(5,4,28) 110.1563 calculate D2E/DX2 analytically ! ! A21 A(8,4,28) 105.9378 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 111.0106 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 109.9706 calculate D2E/DX2 analytically ! ! A24 A(4,5,27) 109.655 calculate D2E/DX2 analytically ! ! A25 A(6,5,9) 110.2246 calculate D2E/DX2 analytically ! ! A26 A(6,5,27) 109.5474 calculate D2E/DX2 analytically ! ! A27 A(9,5,27) 106.3204 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 111.1181 calculate D2E/DX2 analytically ! ! A29 A(1,6,10) 109.9594 calculate D2E/DX2 analytically ! ! A30 A(1,6,26) 109.5876 calculate D2E/DX2 analytically ! ! A31 A(5,6,10) 110.2079 calculate D2E/DX2 analytically ! ! A32 A(5,6,26) 109.4674 calculate D2E/DX2 analytically ! ! A33 A(10,6,26) 106.3846 calculate D2E/DX2 analytically ! ! A34 A(12,11,16) 105.9959 calculate D2E/DX2 analytically ! ! A35 A(12,11,17) 110.6872 calculate D2E/DX2 analytically ! ! A36 A(12,11,24) 109.2655 calculate D2E/DX2 analytically ! ! A37 A(16,11,17) 110.8972 calculate D2E/DX2 analytically ! ! A38 A(16,11,24) 113.622 calculate D2E/DX2 analytically ! ! A39 A(17,11,24) 106.4171 calculate D2E/DX2 analytically ! ! A40 A(11,12,13) 115.419 calculate D2E/DX2 analytically ! ! A41 A(11,12,18) 107.947 calculate D2E/DX2 analytically ! ! A42 A(11,12,23) 109.082 calculate D2E/DX2 analytically ! ! A43 A(13,12,18) 108.3736 calculate D2E/DX2 analytically ! ! A44 A(13,12,23) 108.8338 calculate D2E/DX2 analytically ! ! A45 A(18,12,23) 106.8532 calculate D2E/DX2 analytically ! ! A46 A(12,13,14) 114.7582 calculate D2E/DX2 analytically ! ! A47 A(12,13,19) 108.9005 calculate D2E/DX2 analytically ! ! A48 A(12,13,22) 108.633 calculate D2E/DX2 analytically ! ! A49 A(14,13,19) 109.1832 calculate D2E/DX2 analytically ! ! A50 A(14,13,22) 108.3651 calculate D2E/DX2 analytically ! ! A51 A(19,13,22) 106.6998 calculate D2E/DX2 analytically ! ! A52 A(13,14,15) 105.2586 calculate D2E/DX2 analytically ! ! A53 A(13,14,20) 110.9479 calculate D2E/DX2 analytically ! ! A54 A(13,14,21) 110.0221 calculate D2E/DX2 analytically ! ! A55 A(15,14,20) 111.2495 calculate D2E/DX2 analytically ! ! A56 A(15,14,21) 112.8213 calculate D2E/DX2 analytically ! ! A57 A(20,14,21) 106.6139 calculate D2E/DX2 analytically ! ! A58 A(3,15,14) 134.0104 calculate D2E/DX2 analytically ! ! A59 A(3,15,16) 107.0743 calculate D2E/DX2 analytically ! ! A60 A(14,15,16) 115.4132 calculate D2E/DX2 analytically ! ! A61 A(2,16,11) 103.2581 calculate D2E/DX2 analytically ! ! A62 A(2,16,15) 69.9946 calculate D2E/DX2 analytically ! ! A63 A(2,16,29) 124.2119 calculate D2E/DX2 analytically ! ! A64 A(11,16,15) 111.5625 calculate D2E/DX2 analytically ! ! A65 A(11,16,29) 117.2725 calculate D2E/DX2 analytically ! ! A66 A(15,16,29) 121.1635 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.8558 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,16) 94.8403 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,30) -169.3121 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) 121.4837 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,16) -142.8201 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,30) -46.9726 calculate D2E/DX2 analytically ! ! D7 D(25,1,2,3) -123.1803 calculate D2E/DX2 analytically ! ! D8 D(25,1,2,16) -27.4842 calculate D2E/DX2 analytically ! ! D9 D(25,1,2,30) 68.3633 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 41.8976 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,10) 164.1891 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,26) -79.21 calculate D2E/DX2 analytically ! ! D13 D(7,1,6,5) -80.3497 calculate D2E/DX2 analytically ! ! D14 D(7,1,6,10) 41.9419 calculate D2E/DX2 analytically ! ! D15 D(7,1,6,26) 158.5428 calculate D2E/DX2 analytically ! ! D16 D(25,1,6,5) 163.9535 calculate D2E/DX2 analytically ! ! D17 D(25,1,6,10) -73.755 calculate D2E/DX2 analytically ! ! D18 D(25,1,6,26) 42.8459 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) -22.3467 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,15) 150.2936 calculate D2E/DX2 analytically ! ! D21 D(16,2,3,4) -158.8779 calculate D2E/DX2 analytically ! ! D22 D(16,2,3,15) 13.7625 calculate D2E/DX2 analytically ! ! D23 D(30,2,3,4) 145.1627 calculate D2E/DX2 analytically ! ! D24 D(30,2,3,15) -42.197 calculate D2E/DX2 analytically ! ! D25 D(1,2,16,11) -19.9278 calculate D2E/DX2 analytically ! ! D26 D(1,2,16,15) -128.3515 calculate D2E/DX2 analytically ! ! D27 D(1,2,16,29) 116.9144 calculate D2E/DX2 analytically ! ! D28 D(3,2,16,11) 94.8882 calculate D2E/DX2 analytically ! ! D29 D(3,2,16,15) -13.5355 calculate D2E/DX2 analytically ! ! D30 D(3,2,16,29) -128.2696 calculate D2E/DX2 analytically ! ! D31 D(30,2,16,11) -131.0705 calculate D2E/DX2 analytically ! ! D32 D(30,2,16,15) 120.5058 calculate D2E/DX2 analytically ! ! D33 D(30,2,16,29) 5.7717 calculate D2E/DX2 analytically ! ! D34 D(2,3,4,5) 1.3408 calculate D2E/DX2 analytically ! ! D35 D(2,3,4,8) 123.225 calculate D2E/DX2 analytically ! ! D36 D(2,3,4,28) -120.9733 calculate D2E/DX2 analytically ! ! D37 D(15,3,4,5) -169.8104 calculate D2E/DX2 analytically ! ! D38 D(15,3,4,8) -47.9262 calculate D2E/DX2 analytically ! ! D39 D(15,3,4,28) 67.8755 calculate D2E/DX2 analytically ! ! D40 D(2,3,15,14) -179.309 calculate D2E/DX2 analytically ! ! D41 D(2,3,15,16) -22.2489 calculate D2E/DX2 analytically ! ! D42 D(4,3,15,14) -7.0329 calculate D2E/DX2 analytically ! ! D43 D(4,3,15,16) 150.0272 calculate D2E/DX2 analytically ! ! D44 D(3,4,5,6) 40.0783 calculate D2E/DX2 analytically ! ! D45 D(3,4,5,9) 162.3263 calculate D2E/DX2 analytically ! ! D46 D(3,4,5,27) -81.1046 calculate D2E/DX2 analytically ! ! D47 D(8,4,5,6) -81.4688 calculate D2E/DX2 analytically ! ! D48 D(8,4,5,9) 40.7793 calculate D2E/DX2 analytically ! ! D49 D(8,4,5,27) 157.3484 calculate D2E/DX2 analytically ! ! D50 D(28,4,5,6) 162.1277 calculate D2E/DX2 analytically ! ! D51 D(28,4,5,9) -75.6243 calculate D2E/DX2 analytically ! ! D52 D(28,4,5,27) 40.9448 calculate D2E/DX2 analytically ! ! D53 D(4,5,6,1) -62.6971 calculate D2E/DX2 analytically ! ! D54 D(4,5,6,10) 175.1555 calculate D2E/DX2 analytically ! ! D55 D(4,5,6,26) 58.481 calculate D2E/DX2 analytically ! ! D56 D(9,5,6,1) 175.2025 calculate D2E/DX2 analytically ! ! D57 D(9,5,6,10) 53.0552 calculate D2E/DX2 analytically ! ! D58 D(9,5,6,26) -63.6193 calculate D2E/DX2 analytically ! ! D59 D(27,5,6,1) 58.549 calculate D2E/DX2 analytically ! ! D60 D(27,5,6,10) -63.5984 calculate D2E/DX2 analytically ! ! D61 D(27,5,6,26) 179.7271 calculate D2E/DX2 analytically ! ! D62 D(16,11,12,13) -17.1289 calculate D2E/DX2 analytically ! ! D63 D(16,11,12,18) 104.2555 calculate D2E/DX2 analytically ! ! D64 D(16,11,12,23) -139.9901 calculate D2E/DX2 analytically ! ! D65 D(17,11,12,13) 103.1946 calculate D2E/DX2 analytically ! ! D66 D(17,11,12,18) -135.421 calculate D2E/DX2 analytically ! ! D67 D(17,11,12,23) -19.6666 calculate D2E/DX2 analytically ! ! D68 D(24,11,12,13) -139.9327 calculate D2E/DX2 analytically ! ! D69 D(24,11,12,18) -18.5483 calculate D2E/DX2 analytically ! ! D70 D(24,11,12,23) 97.2061 calculate D2E/DX2 analytically ! ! D71 D(12,11,16,2) -115.5487 calculate D2E/DX2 analytically ! ! D72 D(12,11,16,15) -42.0965 calculate D2E/DX2 analytically ! ! D73 D(12,11,16,29) 103.9748 calculate D2E/DX2 analytically ! ! D74 D(17,11,16,2) 124.2645 calculate D2E/DX2 analytically ! ! D75 D(17,11,16,15) -162.2833 calculate D2E/DX2 analytically ! ! D76 D(17,11,16,29) -16.212 calculate D2E/DX2 analytically ! ! D77 D(24,11,16,2) 4.4512 calculate D2E/DX2 analytically ! ! D78 D(24,11,16,15) 77.9034 calculate D2E/DX2 analytically ! ! D79 D(24,11,16,29) -136.0253 calculate D2E/DX2 analytically ! ! D80 D(11,12,13,14) 52.6182 calculate D2E/DX2 analytically ! ! D81 D(11,12,13,19) 175.3272 calculate D2E/DX2 analytically ! ! D82 D(11,12,13,22) -68.8252 calculate D2E/DX2 analytically ! ! D83 D(18,12,13,14) -68.5358 calculate D2E/DX2 analytically ! ! D84 D(18,12,13,19) 54.1732 calculate D2E/DX2 analytically ! ! D85 D(18,12,13,22) 170.0209 calculate D2E/DX2 analytically ! ! D86 D(23,12,13,14) 175.611 calculate D2E/DX2 analytically ! ! D87 D(23,12,13,19) -61.68 calculate D2E/DX2 analytically ! ! D88 D(23,12,13,22) 54.1677 calculate D2E/DX2 analytically ! ! D89 D(12,13,14,15) -23.0254 calculate D2E/DX2 analytically ! ! D90 D(12,13,14,20) 97.4183 calculate D2E/DX2 analytically ! ! D91 D(12,13,14,21) -144.8486 calculate D2E/DX2 analytically ! ! D92 D(19,13,14,15) -145.582 calculate D2E/DX2 analytically ! ! D93 D(19,13,14,20) -25.1384 calculate D2E/DX2 analytically ! ! D94 D(19,13,14,21) 92.5948 calculate D2E/DX2 analytically ! ! D95 D(22,13,14,15) 98.5641 calculate D2E/DX2 analytically ! ! D96 D(22,13,14,20) -140.9922 calculate D2E/DX2 analytically ! ! D97 D(22,13,14,21) -23.2591 calculate D2E/DX2 analytically ! ! D98 D(13,14,15,3) 117.5596 calculate D2E/DX2 analytically ! ! D99 D(13,14,15,16) -38.0783 calculate D2E/DX2 analytically ! ! D100 D(20,14,15,3) -2.6853 calculate D2E/DX2 analytically ! ! D101 D(20,14,15,16) -158.3232 calculate D2E/DX2 analytically ! ! D102 D(21,14,15,3) -122.452 calculate D2E/DX2 analytically ! ! D103 D(21,14,15,16) 81.9101 calculate D2E/DX2 analytically ! ! D104 D(3,15,16,2) 13.4599 calculate D2E/DX2 analytically ! ! D105 D(3,15,16,11) -83.349 calculate D2E/DX2 analytically ! ! D106 D(3,15,16,29) 132.0861 calculate D2E/DX2 analytically ! ! D107 D(14,15,16,2) 175.3792 calculate D2E/DX2 analytically ! ! D108 D(14,15,16,11) 78.5703 calculate D2E/DX2 analytically ! ! D109 D(14,15,16,29) -65.9946 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.163582 -1.528377 0.307589 2 6 0 1.067435 -0.780022 0.999230 3 6 0 0.609697 0.445089 0.490443 4 6 0 1.413688 1.323521 -0.411127 5 6 0 2.782703 0.699866 -0.732721 6 6 0 2.658074 -0.813852 -0.962339 7 1 0 3.011964 -1.675400 1.008391 8 1 0 0.849379 1.503686 -1.349283 9 1 0 3.219164 1.186513 -1.623142 10 1 0 3.630345 -1.233421 -1.276707 11 6 0 -1.641819 -1.420375 -0.188274 12 6 0 -2.384079 -0.338839 -1.043260 13 6 0 -2.866385 0.910769 -0.262540 14 6 0 -1.761410 1.619502 0.585337 15 6 0 -0.734429 0.580444 0.834360 16 6 0 -1.240477 -0.737990 1.081764 17 1 0 -2.305844 -2.277330 0.018147 18 1 0 -1.696701 -0.006196 -1.843374 19 1 0 -3.295665 1.634509 -0.976340 20 1 0 -1.335951 2.480061 0.039295 21 1 0 -2.199006 2.021485 1.516869 22 1 0 -3.686016 0.609040 0.415677 23 1 0 -3.251617 -0.805007 -1.540256 24 1 0 -0.788755 -1.818497 -0.765294 25 1 0 1.806977 -2.547420 0.050690 26 1 0 1.952351 -1.004026 -1.793855 27 1 0 3.484397 0.891373 0.101812 28 1 0 1.548079 2.318167 0.058981 29 1 0 -1.820705 -0.957211 1.966191 30 1 0 0.810799 -1.145376 1.989184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496643 0.000000 3 C 2.518444 1.403312 0.000000 4 C 3.035162 2.556147 1.493610 0.000000 5 C 2.535867 2.851642 2.506590 1.538366 0.000000 6 C 1.538761 2.525674 2.809156 2.533909 1.536099 7 H 1.110177 2.140789 3.245863 3.682804 2.953967 8 H 3.696722 3.283045 2.136040 1.109523 2.182663 9 H 3.494653 3.920973 3.438935 2.178875 1.104615 10 H 2.179079 3.457451 3.881305 3.492957 2.179912 11 C 3.839091 3.026595 3.001656 4.112754 4.936420 12 C 4.890911 4.034769 3.453909 4.193574 5.279298 13 C 5.619167 4.463830 3.587058 4.302495 5.672543 14 C 5.039033 3.732478 2.647717 3.340927 4.819956 15 C 3.622579 2.263794 1.394014 2.591873 3.852301 16 C 3.579340 2.309770 2.274308 3.677382 4.641741 17 H 4.540977 3.818831 4.016841 5.194739 5.943131 18 H 4.673912 4.039759 3.312074 3.673417 4.668740 19 H 6.438610 5.363719 4.337975 4.753334 6.154630 20 H 5.327878 4.162437 2.851350 3.016783 4.552846 21 H 5.752916 4.334285 3.380442 4.154019 5.623589 22 H 6.228806 4.986515 4.299491 5.215464 6.570494 23 H 5.767337 5.010372 4.538307 5.250774 6.271345 24 H 3.154606 2.763588 2.942170 3.853370 4.370186 25 H 1.109781 2.137836 3.252994 3.918179 3.480035 26 H 2.176150 2.938465 3.020045 2.760356 2.172265 27 H 2.764432 3.072559 2.934979 2.176624 1.107020 28 H 3.903402 3.273203 2.138958 1.108325 2.184030 29 H 4.353358 3.050863 3.170351 4.616781 5.587610 30 H 2.191911 1.085981 2.194594 3.495771 3.834330 6 7 8 9 10 6 C 0.000000 7 H 2.179743 0.000000 8 H 2.965145 4.510209 0.000000 9 H 2.180124 3.893384 2.406549 0.000000 10 H 1.104616 2.408197 3.902664 2.478944 0.000000 11 C 4.410910 4.811937 4.012997 5.699462 5.386590 12 C 5.065126 5.925618 3.734140 5.836035 6.085069 13 C 5.829552 6.546642 3.916563 6.241889 6.916182 14 C 5.277154 5.815536 3.251521 5.465436 6.377884 15 C 4.084270 4.376595 2.851161 4.694415 5.176674 16 C 4.402591 4.355155 3.911853 5.559552 5.434403 17 H 5.267220 5.442608 5.110908 6.724415 6.164798 18 H 4.515816 5.752419 3.001065 5.063278 5.495871 19 H 6.437521 7.394650 4.163844 6.562169 7.502323 20 H 5.273079 6.091910 2.767151 5.018569 6.339235 21 H 6.146286 6.409346 4.216111 6.317706 7.237389 22 H 6.646129 7.101613 4.948261 7.223003 7.732267 23 H 5.937888 6.818037 4.710064 6.770822 6.900318 24 H 3.595660 4.196653 3.749857 5.082264 4.486903 25 H 2.180792 1.769068 4.391853 4.328769 2.610220 26 H 1.107082 3.070196 2.775394 2.536221 1.770798 27 H 2.173250 2.762861 3.069840 1.770005 2.536999 28 H 3.476309 4.358087 1.770528 2.627300 4.328241 29 H 5.353158 4.978741 4.917085 6.548216 6.348749 30 H 3.497688 2.467389 4.261969 4.928167 4.315511 11 12 13 14 15 11 C 0.000000 12 C 1.565781 0.000000 13 C 2.634257 1.550375 0.000000 14 C 3.139049 2.622050 1.562743 0.000000 15 C 2.423306 2.663059 2.420235 1.482007 0.000000 16 C 1.496570 2.445992 2.677524 2.464869 1.433722 17 H 1.103590 2.211437 3.249148 3.975351 3.361907 18 H 2.177676 1.106040 2.169798 2.923307 2.905232 19 H 3.562102 2.174757 1.103446 2.189292 3.309021 20 H 3.919024 3.196357 2.212693 1.104418 2.145345 21 H 3.881285 3.487068 2.201222 1.104912 2.165041 22 H 2.943131 2.173019 1.105809 2.180350 2.981271 23 H 2.190430 1.103150 2.173672 3.552057 3.727534 24 H 1.104161 2.193562 3.466728 3.819699 2.883880 25 H 3.636142 4.862048 5.822155 5.512030 4.105656 26 H 3.958446 4.450898 5.406624 5.131811 4.078829 27 H 5.630845 6.104394 6.361254 5.318126 4.293227 28 H 4.920699 4.872011 4.644527 3.423142 2.971656 29 H 2.210936 3.123550 3.090313 2.923991 2.196683 30 H 3.291243 4.478109 4.776994 4.028846 2.588397 16 17 18 19 20 16 C 0.000000 17 H 2.153104 0.000000 18 H 3.049606 2.999061 0.000000 19 H 3.753444 4.155867 2.449561 0.000000 20 H 3.384037 4.855297 3.139435 2.363674 0.000000 21 H 2.953438 4.553832 3.956644 2.751092 1.771548 22 H 2.870335 3.223978 3.072328 1.772476 3.027407 23 H 3.305173 2.343255 1.774188 2.504232 4.117818 24 H 2.187047 1.768013 2.295878 4.272282 4.407311 25 H 3.691087 4.121808 4.724516 6.676846 5.929055 26 H 4.305126 4.799676 3.783345 5.930588 5.129545 27 H 5.093089 6.601104 5.606527 6.905353 5.075785 28 H 4.261716 5.997748 4.421562 5.000114 2.888637 29 H 1.080247 2.402696 3.928434 4.189392 3.970234 30 H 2.279716 3.857430 4.719511 5.777988 4.642671 21 22 23 24 25 21 H 0.000000 22 H 2.327837 0.000000 23 H 4.294539 2.452326 0.000000 24 H 4.684286 3.960019 2.773701 0.000000 25 H 6.250797 6.345819 5.581799 2.816910 0.000000 26 H 6.111331 6.266993 5.213944 3.038908 2.409470 27 H 5.964948 7.182830 7.137785 5.133721 3.826440 28 H 4.031638 5.517617 5.945490 4.822055 4.872477 29 H 3.036055 2.887321 3.790230 3.044297 4.399770 30 H 4.394430 5.076932 5.392218 3.255582 2.591496 26 27 28 29 30 26 H 0.000000 27 H 3.087596 0.000000 28 H 3.825363 2.405598 0.000000 29 H 5.326921 5.919229 5.070922 0.000000 30 H 3.954049 3.854691 4.033038 2.638322 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.310074 -1.275602 -0.307703 2 6 0 -1.085149 -0.749702 -0.988090 3 6 0 -0.510037 0.464261 -0.582107 4 6 0 -1.253336 1.532451 0.150934 5 6 0 -2.708392 1.117875 0.429338 6 6 0 -2.791846 -0.361925 0.832856 7 1 0 -3.122690 -1.403275 -1.053254 8 1 0 -0.733183 1.754599 1.105466 9 1 0 -3.136836 1.754988 1.223502 10 1 0 -3.827874 -0.623134 1.113197 11 6 0 1.437795 -1.560819 0.473801 12 6 0 2.253736 -0.480996 1.261134 13 6 0 2.940423 0.601168 0.388754 14 6 0 1.991879 1.330066 -0.616799 15 6 0 0.859962 0.397746 -0.831015 16 6 0 1.209910 -0.991306 -0.891280 17 1 0 1.999914 -2.508762 0.416036 18 1 0 1.563314 0.023282 1.962807 19 1 0 3.410453 1.348557 1.050626 20 1 0 1.644183 2.293625 -0.204002 21 1 0 2.536740 1.563994 -1.549128 22 1 0 3.757710 0.126175 -0.185039 23 1 0 3.020906 -0.984293 1.873573 24 1 0 0.505333 -1.783825 1.021482 25 1 0 -2.103014 -2.291955 0.086969 26 1 0 -2.171694 -0.534275 1.733599 27 1 0 -3.324189 1.290703 -0.474219 28 1 0 -1.229629 2.473139 -0.434667 29 1 0 1.814151 -1.381087 -1.697441 30 1 0 -0.812827 -1.257762 -1.908454 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7335397 0.6664886 0.5960898 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -4.365407357277 -2.410539160522 -0.581473695719 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 -2.050634097746 -1.416732078908 -1.867218856277 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 -0.963829703258 0.877326824975 -1.100021971923 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 -2.368461174454 2.895913467321 0.285223694056 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 -5.118118196402 2.112477461815 0.811331939066 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 -5.275823991157 -0.683939010207 1.573869577098 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 -5.901028827151 -2.651805268485 -1.990361899062 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 -1.385514978739 3.315712214336 2.089028813149 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 -5.927760417021 3.316445835651 2.312084480416 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 -7.233633306725 -1.177553249371 2.103636812359 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 C11 Shell 11 SP 6 bf 29 - 32 2.717039098757 -2.949520003159 0.895353884503 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 C12 Shell 12 SP 6 bf 33 - 36 4.258944101242 -0.908950078355 2.383198084601 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 C13 Shell 13 SP 6 bf 37 - 40 5.556594545763 1.136042313237 0.734639353903 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 C14 Shell 14 SP 6 bf 41 - 44 3.764106013740 2.513460047486 -1.165582060197 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 C15 Shell 15 SP 6 bf 45 - 48 1.625091987056 0.751631135545 -1.570391262259 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 49 - 52 2.286397712250 -1.873295931823 -1.684274532184 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H17 Shell 17 S 6 bf 53 - 53 3.779289416958 -4.740873130109 0.786194747626 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H18 Shell 18 S 6 bf 54 - 54 2.954235996335 0.043997486426 3.709168088900 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 55 - 55 6.444821742729 2.548403400015 1.985394947769 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 56 - 56 3.107055238929 4.334322193620 -0.385507786162 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 57 - 57 4.793743291219 2.955519407527 -2.927426863066 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 H22 Shell 22 S 6 bf 58 - 58 7.101041996696 0.238436522041 -0.349673250956 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H23 Shell 23 S 6 bf 59 - 59 5.708684817326 -1.860044442659 3.540539993440 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 H24 Shell 24 S 6 bf 60 - 60 0.954940971385 -3.370941634918 1.930321105089 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 H25 Shell 25 S 6 bf 61 - 61 -3.974120003714 -4.331167672860 0.164348113024 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 H26 Shell 26 S 6 bf 62 - 62 -4.103907604522 -1.009632716574 3.276026810487 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 H27 Shell 27 S 6 bf 63 - 63 -6.281807594302 2.439076048654 -0.896144199501 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 H28 Shell 28 S 6 bf 64 - 64 -2.323661904925 4.673556320142 -0.821400723233 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 H29 Shell 29 S 6 bf 65 - 65 3.428247618940 -2.609876065208 -3.207698970063 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 H30 Shell 30 S 6 bf 66 - 66 -1.536020084497 -2.376825172664 -3.606455148233 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.5485621584 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= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\product opt TS pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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) = 0.903656792418E-01 A.U. after 2 cycles NFock= 1 Conv=0.88D-09 -V/T= 1.0021 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 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=111111111111111111111111111111 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=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 93 RMS=2.22D-01 Max=4.22D+00 NDo= 93 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 93 RMS=4.20D-02 Max=3.66D-01 NDo= 93 LinEq1: Iter= 2 NonCon= 93 RMS=1.26D-02 Max=2.71D-01 NDo= 93 LinEq1: Iter= 3 NonCon= 93 RMS=2.43D-03 Max=3.76D-02 NDo= 93 LinEq1: Iter= 4 NonCon= 93 RMS=3.23D-04 Max=3.19D-03 NDo= 93 LinEq1: Iter= 5 NonCon= 93 RMS=6.38D-05 Max=7.50D-04 NDo= 93 LinEq1: Iter= 6 NonCon= 93 RMS=1.55D-05 Max=1.92D-04 NDo= 93 LinEq1: Iter= 7 NonCon= 89 RMS=2.46D-06 Max=2.41D-05 NDo= 93 LinEq1: Iter= 8 NonCon= 31 RMS=4.54D-07 Max=4.92D-06 NDo= 93 LinEq1: Iter= 9 NonCon= 3 RMS=6.65D-08 Max=9.65D-07 NDo= 93 LinEq1: Iter= 10 NonCon= 3 RMS=1.29D-08 Max=1.75D-07 NDo= 93 LinEq1: Iter= 11 NonCon= 0 RMS=1.92D-09 Max=1.82D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 99.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.09677 -1.06028 -0.97995 -0.96040 -0.93604 Alpha occ. eigenvalues -- -0.87950 -0.80814 -0.78743 -0.74678 -0.72954 Alpha occ. eigenvalues -- -0.65626 -0.61999 -0.60092 -0.58097 -0.56437 Alpha occ. eigenvalues -- -0.55197 -0.52737 -0.52671 -0.50293 -0.49137 Alpha occ. eigenvalues -- -0.48191 -0.46757 -0.46338 -0.46029 -0.44501 Alpha occ. eigenvalues -- -0.43319 -0.42884 -0.41772 -0.41659 -0.40473 Alpha occ. eigenvalues -- -0.39296 -0.32975 -0.27357 Alpha virt. eigenvalues -- 0.00623 0.06469 0.15079 0.15222 0.15412 Alpha virt. eigenvalues -- 0.15827 0.15941 0.16769 0.17401 0.17879 Alpha virt. eigenvalues -- 0.18415 0.18928 0.20483 0.20960 0.21107 Alpha virt. eigenvalues -- 0.21230 0.21326 0.21827 0.22359 0.22493 Alpha virt. eigenvalues -- 0.22643 0.23023 0.23141 0.23684 0.23855 Alpha virt. eigenvalues -- 0.24060 0.24149 0.24201 0.24384 0.24453 Alpha virt. eigenvalues -- 0.24518 0.25103 0.25300 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.09677 -1.06028 -0.97995 -0.96040 -0.93604 1 1 C 1S 0.18344 0.29853 -0.09045 -0.35218 0.30879 2 1PX 0.03713 0.00805 0.08242 -0.02124 0.00596 3 1PY 0.05037 0.07415 -0.01925 0.01030 -0.01096 4 1PZ 0.00630 0.03108 -0.07293 0.00664 -0.00704 5 2 C 1S 0.27676 0.19773 0.25831 -0.20616 0.15638 6 1PX 0.04004 -0.08245 0.12813 0.07653 -0.08054 7 1PY 0.07070 0.02887 0.08909 0.09648 -0.05877 8 1PZ 0.04775 0.05765 -0.01757 -0.01898 0.00992 9 3 C 1S 0.36348 0.14850 0.34918 0.16522 -0.04458 10 1PX 0.04516 -0.13659 0.09932 0.02351 0.04487 11 1PY -0.06000 0.00329 -0.10940 0.16705 -0.07656 12 1PZ -0.00101 0.03091 -0.07523 0.05574 -0.05689 13 4 C 1S 0.21095 0.26233 -0.04044 0.37542 -0.27360 14 1PX 0.00973 -0.06684 0.10800 0.00829 0.04042 15 1PY -0.06554 -0.06001 -0.03348 0.00796 -0.01114 16 1PZ -0.02173 -0.00096 -0.05911 -0.00873 -0.01331 17 5 C 1S 0.17297 0.33461 -0.26450 0.18697 -0.19519 18 1PX 0.04346 0.04854 0.01880 0.08145 -0.06080 19 1PY -0.03397 -0.06214 0.04304 0.08861 -0.07697 20 1PZ -0.00956 -0.00536 -0.02683 -0.01332 0.00650 21 6 C 1S 0.17319 0.34089 -0.27876 -0.14039 0.10970 22 1PX 0.03247 0.03577 0.01542 -0.00827 0.00618 23 1PY 0.01642 0.03456 -0.04088 0.11811 -0.11571 24 1PZ -0.03933 -0.06271 0.00893 0.04752 -0.04417 25 7 H 1S 0.06806 0.11995 -0.04532 -0.15355 0.13991 26 8 H 1S 0.08821 0.09634 -0.02314 0.16905 -0.11880 27 9 H 1S 0.06090 0.12684 -0.12178 0.09091 -0.09726 28 10 H 1S 0.06020 0.13043 -0.12891 -0.06837 0.05570 29 11 C 1S 0.24960 -0.20408 -0.07592 -0.29619 -0.37113 30 1PX -0.00061 -0.03046 -0.06990 -0.00396 -0.01679 31 1PY 0.07649 -0.05905 -0.01769 -0.00458 -0.00349 32 1PZ -0.03820 0.01396 -0.07233 0.00420 -0.01559 33 12 C 1S 0.22600 -0.24013 -0.28926 -0.15633 -0.20085 34 1PX -0.02443 0.00453 -0.04300 0.04067 0.06525 35 1PY 0.00659 -0.01370 -0.04046 0.08408 0.12088 36 1PZ -0.06429 0.05769 0.02022 0.00567 -0.00676 37 13 C 1S 0.21693 -0.25328 -0.33129 0.10210 0.19585 38 1PX -0.06267 0.05247 0.01339 -0.01824 -0.01423 39 1PY -0.02471 0.02298 0.01910 0.07840 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0.07509 0.12094 10 1PX -0.06899 -0.00824 -0.01519 0.00877 0.10720 11 1PY -0.02529 -0.01253 -0.02231 0.06483 -0.23378 12 1PZ 0.01126 0.00961 0.00947 0.07243 -0.12858 13 4 C 1S -0.03425 0.15649 0.02140 -0.14542 0.33224 14 1PX 0.06551 -0.02744 -0.02189 -0.13107 0.08275 15 1PY 0.05050 0.11201 0.02002 0.00269 0.10832 16 1PZ 0.01550 0.02241 -0.01477 -0.05607 0.02405 17 5 C 1S 0.36298 -0.23767 -0.08850 -0.20808 0.00433 18 1PX -0.15581 0.09148 0.03982 0.14403 -0.07996 19 1PY 0.05472 -0.13599 -0.03539 -0.11316 -0.03853 20 1PZ -0.01272 0.05606 0.01435 0.09525 0.02414 21 6 C 1S -0.26993 -0.19497 -0.02548 -0.26197 -0.07343 22 1PX 0.05714 -0.00606 -0.00776 -0.04063 0.02915 23 1PY -0.04424 0.10250 0.03803 0.10853 -0.01981 24 1PZ -0.11172 -0.10366 -0.00235 -0.16599 -0.06028 25 7 H 1S 0.16881 -0.05822 -0.06240 0.03518 0.11328 26 8 H 1S -0.01531 -0.13344 0.00269 0.16713 -0.26174 27 9 H 1S -0.28540 0.19354 0.07032 0.14798 -0.01555 28 10 H 1S 0.22014 0.14369 0.01644 0.16701 0.06552 29 11 C 1S -0.03038 -0.22746 -0.29457 0.27369 0.18488 30 1PX -0.00230 0.03046 -0.00954 -0.04442 -0.08595 31 1PY 0.03326 0.17316 0.12033 -0.15650 -0.08039 32 1PZ -0.01669 0.02013 -0.06268 0.01314 0.09738 33 12 C 1S -0.03042 -0.31424 0.35440 0.12898 -0.03904 34 1PX -0.06848 0.00632 -0.03949 0.01642 0.07590 35 1PY -0.01894 -0.09695 -0.02984 0.07937 0.02062 36 1PZ 0.02095 -0.20596 0.21295 0.09407 -0.03705 37 13 C 1S 0.25166 0.09147 0.10847 -0.06877 -0.04936 38 1PX 0.16376 0.00035 0.08231 -0.01471 -0.06335 39 1PY -0.01902 0.00310 0.05837 -0.00857 0.04527 40 1PZ -0.01257 0.11374 -0.08355 -0.07684 -0.02682 41 14 C 1S 0.04142 0.02979 -0.20585 -0.04716 -0.24997 42 1PX -0.04481 0.02905 -0.03773 -0.02310 0.02222 43 1PY 0.07775 0.01687 -0.07914 -0.00588 -0.11080 44 1PZ -0.00711 -0.03932 0.04731 0.04742 0.04141 45 15 C 1S 0.04368 0.02605 0.02363 -0.02623 -0.12104 46 1PX 0.00415 0.01040 0.01269 0.04671 0.12954 47 1PY -0.04996 -0.02068 0.06229 0.00316 0.19745 48 1PZ 0.00148 -0.01579 0.01311 -0.01739 0.02586 49 16 C 1S -0.01491 0.02662 0.18488 -0.06704 0.19568 50 1PX 0.02496 0.02235 0.12900 -0.04777 0.03608 51 1PY -0.05101 -0.08233 -0.08807 0.07329 0.07563 52 1PZ -0.02319 0.03605 -0.09569 -0.01902 -0.13426 53 17 H 1S 0.04202 0.23786 0.27621 -0.24964 -0.11406 54 18 H 1S -0.01660 0.34105 -0.34747 -0.14794 0.08165 55 19 H 1S -0.18510 -0.11859 -0.07724 0.08878 0.02811 56 20 H 1S -0.08431 -0.00196 0.15865 0.00669 0.21929 57 21 H 1S -0.01520 -0.05700 0.18743 0.06821 0.17841 58 22 H 1S -0.26746 -0.01279 -0.12829 0.01672 0.06623 59 23 H 1S 0.04701 0.22960 -0.29441 -0.08900 0.00644 60 24 H 1S 0.02050 0.17106 0.23515 -0.22962 -0.22735 61 25 H 1S 0.14506 -0.12224 -0.08489 -0.04714 0.12089 62 26 H 1S 0.21272 0.20089 0.02324 0.30117 0.07307 63 27 H 1S -0.32112 0.24482 0.08816 0.26230 -0.01378 64 28 H 1S 0.00431 -0.16294 -0.03815 0.05421 -0.25341 65 29 H 1S -0.02394 -0.03606 -0.29611 0.09451 -0.21964 66 30 H 1S -0.24260 -0.12564 -0.05346 -0.29064 0.11875 66 V Eigenvalues -- 0.25300 1 1 C 1S -0.04197 2 1PX 0.00134 3 1PY 0.00976 4 1PZ 0.01646 5 2 C 1S -0.07514 6 1PX -0.09177 7 1PY -0.04210 8 1PZ 0.01355 9 3 C 1S 0.14578 10 1PX 0.15703 11 1PY -0.08773 12 1PZ -0.06292 13 4 C 1S 0.12170 14 1PX -0.00216 15 1PY 0.03826 16 1PZ 0.00701 17 5 C 1S -0.03159 18 1PX -0.02710 19 1PY -0.02398 20 1PZ 0.00398 21 6 C 1S -0.00464 22 1PX 0.01882 23 1PY -0.00070 24 1PZ -0.00649 25 7 H 1S 0.03087 26 8 H 1S -0.08156 27 9 H 1S 0.02072 28 10 H 1S 0.01542 29 11 C 1S -0.14413 30 1PX 0.17739 31 1PY -0.02942 32 1PZ -0.12512 33 12 C 1S 0.07256 34 1PX -0.07193 35 1PY -0.00427 36 1PZ 0.04800 37 13 C 1S 0.07703 38 1PX 0.04212 39 1PY 0.01161 40 1PZ -0.03622 41 14 C 1S -0.15234 42 1PX -0.04388 43 1PY -0.03063 44 1PZ 0.06489 45 15 C 1S -0.13878 46 1PX 0.20533 47 1PY 0.05121 48 1PZ -0.06664 49 16 C 1S -0.23267 50 1PX -0.28675 51 1PY 0.18064 52 1PZ 0.32611 53 17 H 1S -0.02200 54 18 H 1S -0.10410 55 19 H 1S -0.04486 56 20 H 1S 0.08529 57 21 H 1S 0.14982 58 22 H 1S -0.08824 59 23 H 1S -0.02132 60 24 H 1S 0.25365 61 25 H 1S 0.01785 62 26 H 1S -0.00487 63 27 H 1S 0.01426 64 28 H 1S -0.09300 65 29 H 1S 0.55153 66 30 H 1S 0.05605 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.08423 2 1PX -0.02259 1.05746 3 1PY -0.03442 -0.01433 1.07308 4 1PZ -0.00794 0.06017 -0.03577 1.06300 5 2 C 1S 0.22828 0.39750 0.17998 -0.19922 1.12885 6 1PX -0.35974 -0.42005 -0.27763 0.31455 0.01619 7 1PY -0.13666 -0.24922 0.01411 0.09372 -0.02442 8 1PZ 0.20885 0.32310 0.11194 -0.05108 -0.05094 9 3 C 1S -0.00349 -0.00837 -0.01389 0.00587 0.29455 10 1PX 0.00508 0.00649 0.00534 -0.01523 -0.22704 11 1PY 0.00953 0.03703 0.00332 0.00130 -0.44201 12 1PZ -0.00750 -0.02600 0.03229 -0.02198 -0.08699 13 4 C 1S -0.01353 -0.00557 -0.01323 -0.00195 -0.00586 14 1PX 0.00442 -0.00381 0.00592 0.01220 -0.00256 15 1PY 0.01466 0.00734 0.01401 -0.00198 0.02189 16 1PZ 0.00342 0.00336 0.00192 -0.00162 0.00765 17 5 C 1S -0.00466 0.00632 -0.01022 0.00677 -0.02443 18 1PX 0.00202 -0.00040 0.00519 -0.00600 -0.01897 19 1PY 0.00447 -0.01049 0.01958 0.01230 0.01096 20 1PZ 0.01494 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1S 0.85862 27 9 H 1S 0.87739 28 10 H 1S 0.87831 29 11 C 1S 1.08655 30 1PX 1.09763 31 1PY 1.04507 32 1PZ 1.01011 33 12 C 1S 1.09497 34 1PX 1.08411 35 1PY 1.02493 36 1PZ 1.04594 37 13 C 1S 1.09381 38 1PX 1.04756 39 1PY 1.04923 40 1PZ 1.05254 41 14 C 1S 1.08260 42 1PX 1.03149 43 1PY 1.05711 44 1PZ 1.07967 45 15 C 1S 1.09570 46 1PX 0.94971 47 1PY 0.97653 48 1PZ 1.03957 49 16 C 1S 1.13358 50 1PX 1.03940 51 1PY 1.01456 52 1PZ 0.99611 53 17 H 1S 0.87359 54 18 H 1S 0.86935 55 19 H 1S 0.87885 56 20 H 1S 0.86371 57 21 H 1S 0.85933 58 22 H 1S 0.87117 59 23 H 1S 0.87945 60 24 H 1S 0.85929 61 25 H 1S 0.86001 62 26 H 1S 0.86745 63 27 H 1S 0.86702 64 28 H 1S 0.85969 65 29 H 1S 0.87511 66 30 H 1S 0.85375 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.277770 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.123375 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.003327 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.266723 0.000000 0.000000 5 C 0.000000 0.000000 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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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.860013 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.867450 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.867017 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.859687 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.875110 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853747 Mulliken charges: 1 1 C -0.277770 2 C -0.123375 3 C -0.003327 4 C -0.266723 5 C -0.244657 6 C -0.242548 7 H 0.138946 8 H 0.141377 9 H 0.122612 10 H 0.121688 11 C -0.239354 12 C -0.249954 13 C -0.243134 14 C -0.250867 15 C -0.061506 16 C -0.183652 17 H 0.126414 18 H 0.130655 19 H 0.121154 20 H 0.136291 21 H 0.140666 22 H 0.128831 23 H 0.120551 24 H 0.140708 25 H 0.139987 26 H 0.132550 27 H 0.132983 28 H 0.140313 29 H 0.124890 30 H 0.146253 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.001162 2 C 0.022878 3 C -0.003327 4 C 0.014967 5 C 0.010938 6 C 0.011691 11 C 0.027767 12 C 0.001252 13 C 0.006850 14 C 0.026089 15 C -0.061506 16 C -0.058763 APT charges: 1 1 C -0.348327 2 C 0.033432 3 C 0.037539 4 C -0.288442 5 C -0.218060 6 C -0.215355 7 H 0.132780 8 H 0.122117 9 H 0.115247 10 H 0.115784 11 C -0.198789 12 C -0.233805 13 C -0.215158 14 C -0.232568 15 C -0.173528 16 C -0.085883 17 H 0.117348 18 H 0.097814 19 H 0.115745 20 H 0.119089 21 H 0.144224 22 H 0.119305 23 H 0.113464 24 H 0.107506 25 H 0.134275 26 H 0.111860 27 H 0.125258 28 H 0.134658 29 H 0.121083 30 H 0.091198 Sum of APT charges = -0.00019 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.081272 2 C 0.124630 3 C 0.037539 4 C -0.031666 5 C 0.022446 6 C 0.012288 11 C 0.026064 12 C -0.022527 13 C 0.019892 14 C 0.030745 15 C -0.173528 16 C 0.035200 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1488 Y= 0.0426 Z= 0.9407 Tot= 0.9533 N-N= 4.165485621584D+02 E-N=-7.493130203221D+02 KE=-4.355697983957D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.096769 -1.165215 2 O -1.060284 -1.127998 3 O -0.979949 -1.037339 4 O -0.960404 -1.028353 5 O -0.936035 -1.004578 6 O -0.879498 -0.942631 7 O -0.808138 -0.861925 8 O -0.787431 -0.841108 9 O -0.746780 -0.811139 10 O -0.729536 -0.785838 11 O -0.656256 -0.722219 12 O -0.619991 -0.666316 13 O -0.600923 -0.641294 14 O -0.580974 -0.629584 15 O -0.564367 -0.614937 16 O -0.551968 -0.579108 17 O -0.527370 -0.575238 18 O -0.526711 -0.568737 19 O -0.502931 -0.542378 20 O -0.491366 -0.522679 21 O -0.481914 -0.521016 22 O -0.467572 -0.497508 23 O -0.463382 -0.509552 24 O -0.460293 -0.502369 25 O -0.445006 -0.509669 26 O -0.433191 -0.482502 27 O -0.428837 -0.465087 28 O -0.417722 -0.473944 29 O -0.416592 -0.462654 30 O -0.404728 -0.449173 31 O -0.392965 -0.455800 32 O -0.329747 -0.412676 33 O -0.273566 -0.367926 34 V 0.006228 -0.332381 35 V 0.064695 -0.299453 36 V 0.150793 -0.218385 37 V 0.152221 -0.220564 38 V 0.154122 -0.223035 39 V 0.158272 -0.212583 40 V 0.159407 -0.228677 41 V 0.167695 -0.225252 42 V 0.174007 -0.229651 43 V 0.178794 -0.218919 44 V 0.184148 -0.246991 45 V 0.189282 -0.221033 46 V 0.204826 -0.246563 47 V 0.209603 -0.259331 48 V 0.211066 -0.262556 49 V 0.212296 -0.259906 50 V 0.213261 -0.252356 51 V 0.218268 -0.241077 52 V 0.223591 -0.252334 53 V 0.224925 -0.256950 54 V 0.226430 -0.245535 55 V 0.230234 -0.242783 56 V 0.231408 -0.254296 57 V 0.236836 -0.265446 58 V 0.238555 -0.271449 59 V 0.240598 -0.266716 60 V 0.241490 -0.271310 61 V 0.242007 -0.266864 62 V 0.243841 -0.267481 63 V 0.244526 -0.276817 64 V 0.245178 -0.262215 65 V 0.251028 -0.247077 66 V 0.253000 -0.244063 Total kinetic energy from orbitals=-4.355697983957D+01 Exact polarizability: 136.548 -4.047 94.243 2.576 1.507 66.304 Approx polarizability: 90.913 -0.469 70.984 -1.462 3.974 47.567 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 --- -494.8178 -1.9396 -1.3303 -0.5122 0.1666 1.0279 Low frequencies --- 2.1846 53.2343 84.1786 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.3900920 8.3958942 9.3968974 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 -- -494.8178 53.2343 84.1786 Red. masses -- 3.0775 2.7970 2.3664 Frc consts -- 0.4440 0.0047 0.0099 IR Inten -- 5.9012 0.1348 0.1872 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.03 0.02 0.02 0.02 -0.02 0.07 -0.04 0.15 2 6 0.17 -0.08 -0.01 0.00 0.01 -0.06 0.01 -0.02 0.06 3 6 0.05 0.10 -0.01 0.01 0.00 -0.08 0.02 -0.01 0.03 4 6 -0.02 0.04 -0.02 0.04 0.01 -0.06 0.03 0.00 0.02 5 6 0.00 -0.01 -0.02 0.09 -0.03 0.13 0.00 0.04 -0.10 6 6 0.04 -0.01 -0.02 0.17 -0.04 0.09 -0.04 0.07 0.02 7 1 0.15 -0.01 -0.02 -0.04 0.13 0.02 0.08 -0.25 0.18 8 1 -0.02 0.03 -0.01 0.14 0.09 -0.13 -0.03 -0.06 0.07 9 1 -0.01 -0.03 -0.01 0.19 -0.07 0.22 -0.09 0.11 -0.21 10 1 0.04 -0.04 -0.05 0.21 -0.07 0.22 -0.07 0.10 -0.05 11 6 0.01 0.02 0.01 -0.07 0.00 -0.02 0.07 -0.07 -0.14 12 6 0.00 0.00 0.00 -0.20 0.05 0.05 -0.10 -0.03 -0.02 13 6 0.01 -0.02 0.00 -0.10 0.02 0.10 -0.07 0.03 0.09 14 6 0.01 0.00 0.04 0.02 -0.02 -0.05 0.00 0.01 0.01 15 6 -0.04 0.08 0.05 0.02 -0.01 -0.08 0.01 0.01 -0.03 16 6 -0.32 -0.08 0.02 0.00 -0.02 -0.04 0.02 0.01 -0.10 17 1 0.06 0.05 -0.06 0.00 0.04 0.02 0.22 0.02 -0.22 18 1 0.00 0.02 -0.01 -0.31 0.07 -0.07 -0.23 -0.09 -0.10 19 1 0.04 -0.03 -0.01 -0.19 0.05 0.13 -0.18 0.03 0.16 20 1 0.07 0.02 0.03 0.01 0.02 -0.15 -0.02 0.03 -0.04 21 1 -0.02 -0.03 0.00 0.11 -0.11 -0.01 0.05 -0.02 0.03 22 1 0.00 -0.03 -0.01 -0.03 0.01 0.22 0.01 0.09 0.16 23 1 -0.01 0.01 0.01 -0.28 0.09 0.18 -0.15 0.01 0.08 24 1 0.07 -0.07 0.10 -0.09 -0.06 -0.09 0.10 -0.27 -0.18 25 1 0.05 -0.03 0.04 -0.01 -0.03 -0.12 0.19 0.05 0.31 26 1 0.01 0.01 0.01 0.30 -0.07 -0.01 -0.13 0.16 0.10 27 1 -0.01 -0.02 -0.01 -0.04 0.00 0.23 0.10 -0.04 -0.19 28 1 -0.05 0.06 0.01 -0.06 -0.02 -0.12 0.11 0.02 0.06 29 1 -0.62 -0.22 -0.14 0.02 -0.05 -0.01 -0.01 0.06 -0.15 30 1 -0.25 0.31 -0.34 -0.01 0.00 -0.06 -0.04 -0.02 0.05 4 5 6 A A A Frequencies -- 99.6691 160.3754 189.1628 Red. masses -- 2.4171 2.1885 1.6724 Frc consts -- 0.0141 0.0332 0.0353 IR Inten -- 0.1226 1.6979 0.3351 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.06 -0.11 0.06 -0.08 0.00 0.00 0.00 2 6 0.01 0.01 0.00 0.00 -0.04 0.03 0.00 -0.01 -0.02 3 6 0.03 -0.01 0.05 0.00 -0.03 0.04 0.00 -0.01 -0.02 4 6 0.09 -0.08 0.20 -0.02 0.02 -0.05 0.03 -0.01 0.01 5 6 0.04 0.00 0.03 0.00 0.04 0.05 0.03 0.01 0.00 6 6 -0.10 -0.02 -0.07 -0.03 0.02 -0.02 0.00 0.01 -0.01 7 1 0.02 -0.01 -0.10 -0.09 0.28 -0.15 0.00 -0.01 0.01 8 1 0.06 -0.33 0.28 0.01 0.13 -0.09 0.04 -0.06 0.02 9 1 0.00 -0.03 0.02 0.09 0.01 0.13 0.03 0.01 0.00 10 1 -0.15 0.03 -0.22 -0.03 0.04 0.01 0.00 0.03 -0.02 11 6 0.00 0.04 0.04 0.21 -0.07 -0.03 -0.05 0.01 0.01 12 6 -0.07 0.11 0.01 0.04 0.02 0.01 0.11 -0.08 -0.02 13 6 -0.01 0.03 -0.03 -0.01 0.07 0.03 -0.07 0.13 0.09 14 6 0.04 -0.03 -0.13 -0.02 -0.02 -0.01 -0.02 -0.01 -0.05 15 6 0.02 -0.02 -0.04 -0.02 -0.04 0.06 -0.01 -0.02 -0.02 16 6 -0.03 -0.04 0.01 -0.02 -0.05 0.02 -0.03 -0.03 0.00 17 1 0.05 0.07 0.08 0.42 0.05 -0.15 -0.19 -0.07 0.04 18 1 -0.13 0.18 -0.09 -0.07 -0.03 -0.06 0.25 -0.24 0.23 19 1 -0.03 0.08 -0.07 -0.11 0.12 0.05 -0.36 0.21 0.21 20 1 0.08 0.03 -0.24 -0.02 0.01 -0.09 -0.03 0.05 -0.22 21 1 0.06 -0.16 -0.15 -0.04 -0.10 -0.04 0.04 -0.15 -0.06 22 1 0.01 -0.02 0.04 0.06 0.14 0.08 0.14 0.35 0.21 23 1 -0.12 0.17 0.12 0.04 0.12 0.08 0.26 -0.18 -0.29 24 1 0.01 0.00 0.04 0.30 -0.33 0.02 -0.07 0.16 0.05 25 1 -0.02 0.00 -0.06 -0.31 -0.01 -0.18 0.01 0.01 0.01 26 1 -0.22 -0.11 0.00 0.00 -0.04 -0.06 -0.01 0.00 0.00 27 1 0.15 0.10 -0.03 -0.08 0.12 0.12 0.03 0.03 0.00 28 1 0.22 0.04 0.40 -0.05 -0.04 -0.15 0.06 0.01 0.05 29 1 -0.08 -0.11 0.00 -0.13 -0.03 -0.08 -0.04 -0.06 0.01 30 1 -0.02 0.08 -0.05 0.01 -0.04 0.03 -0.04 0.02 -0.04 7 8 9 A A A Frequencies -- 215.7720 250.5938 318.0505 Red. masses -- 2.4132 1.6550 2.8384 Frc consts -- 0.0662 0.0612 0.1692 IR Inten -- 1.2097 0.6037 0.6560 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.00 0.05 -0.04 0.03 -0.07 0.02 -0.01 2 6 0.00 -0.09 -0.03 0.02 -0.01 0.01 0.14 -0.14 0.21 3 6 0.01 -0.08 -0.06 0.01 0.00 -0.03 0.07 -0.06 0.10 4 6 0.13 -0.05 0.01 0.00 0.02 -0.08 0.00 -0.03 -0.03 5 6 0.11 0.06 0.01 0.03 0.03 0.14 0.00 -0.02 -0.02 6 6 0.02 0.05 -0.02 -0.13 -0.01 -0.07 -0.04 -0.01 0.02 7 1 -0.03 0.03 0.00 0.10 -0.23 0.01 0.03 0.41 -0.20 8 1 0.17 -0.17 0.02 0.09 0.18 -0.16 -0.03 0.10 -0.04 9 1 0.16 0.07 0.02 0.25 -0.06 0.33 0.00 0.01 -0.04 10 1 0.00 0.12 -0.04 -0.23 0.05 -0.35 -0.04 0.02 0.02 11 6 0.00 0.01 0.02 -0.01 0.01 -0.01 -0.12 0.06 -0.06 12 6 0.00 0.03 0.00 0.00 -0.01 0.00 -0.04 -0.01 -0.05 13 6 -0.05 0.04 -0.03 0.01 -0.01 0.01 0.00 0.01 0.01 14 6 -0.16 0.10 0.14 0.02 0.00 0.00 0.06 0.06 -0.01 15 6 0.00 -0.05 -0.05 0.01 0.01 -0.02 0.05 0.07 -0.05 16 6 -0.02 -0.06 -0.02 0.02 0.01 -0.01 0.00 0.05 -0.08 17 1 -0.01 0.01 0.06 -0.04 -0.01 0.01 -0.24 -0.01 0.00 18 1 0.02 0.01 0.02 0.00 -0.01 0.01 0.00 -0.01 -0.01 19 1 0.07 -0.01 -0.06 0.01 -0.01 0.01 -0.01 -0.03 0.05 20 1 -0.36 -0.08 0.39 0.02 0.00 0.01 0.06 0.06 0.01 21 1 -0.21 0.45 0.21 0.03 0.01 0.01 0.09 0.07 0.02 22 1 -0.15 0.03 -0.16 0.01 -0.01 0.01 0.02 0.01 0.02 23 1 0.03 0.04 -0.03 -0.01 -0.02 -0.01 -0.05 -0.08 -0.09 24 1 0.00 0.04 0.02 -0.03 0.03 -0.02 -0.17 0.19 -0.09 25 1 -0.09 0.00 0.03 0.17 0.03 0.16 -0.46 -0.11 -0.16 26 1 -0.01 0.01 -0.01 -0.38 -0.13 0.08 -0.03 -0.03 0.01 27 1 0.12 0.12 0.01 -0.13 0.25 0.29 0.00 -0.04 -0.03 28 1 0.22 -0.01 0.08 -0.12 -0.05 -0.20 -0.01 -0.10 -0.14 29 1 -0.06 -0.12 -0.02 0.03 0.01 0.00 -0.10 -0.04 -0.10 30 1 -0.05 -0.09 -0.05 0.03 -0.03 0.02 0.15 -0.21 0.24 10 11 12 A A A Frequencies -- 376.8550 416.8631 450.3180 Red. masses -- 3.9697 2.8721 3.5872 Frc consts -- 0.3322 0.2941 0.4286 IR Inten -- 2.5968 8.1528 3.7841 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.04 -0.07 -0.05 0.01 0.01 0.07 0.18 0.03 2 6 0.08 0.08 0.07 -0.12 0.12 -0.05 0.09 0.12 0.04 3 6 0.04 0.02 0.25 0.10 -0.05 0.15 0.11 0.14 -0.10 4 6 0.02 0.15 0.04 0.01 0.01 -0.03 -0.08 -0.03 -0.01 5 6 0.04 0.02 -0.02 0.01 -0.06 -0.02 -0.10 -0.08 0.02 6 6 0.09 -0.01 -0.10 -0.05 -0.04 0.04 -0.10 -0.03 0.12 7 1 0.14 -0.11 -0.10 -0.10 -0.11 0.08 0.10 0.34 -0.05 8 1 -0.05 0.45 -0.01 -0.06 0.33 -0.08 -0.11 -0.12 0.03 9 1 -0.03 -0.06 0.01 -0.03 -0.01 -0.09 -0.12 0.01 -0.07 10 1 0.09 -0.03 -0.11 -0.06 0.00 0.03 -0.13 -0.11 -0.05 11 6 -0.06 -0.14 0.04 -0.02 0.09 -0.04 0.03 -0.09 0.06 12 6 -0.07 -0.04 -0.07 0.01 0.08 -0.03 0.00 -0.03 0.00 13 6 -0.14 0.02 -0.12 0.10 0.06 0.05 -0.07 0.01 -0.02 14 6 -0.13 0.06 -0.08 0.03 -0.03 0.08 -0.03 0.04 -0.03 15 6 0.00 -0.09 0.10 0.07 -0.10 0.01 0.11 -0.08 -0.17 16 6 0.05 -0.06 0.06 -0.02 -0.12 -0.13 0.04 -0.12 0.03 17 1 -0.09 -0.15 0.09 -0.09 0.04 0.11 0.07 -0.07 0.08 18 1 -0.07 -0.05 -0.06 -0.01 0.12 -0.08 0.00 -0.07 0.03 19 1 -0.12 -0.01 -0.10 0.04 0.09 0.07 -0.07 0.00 -0.01 20 1 -0.18 0.05 -0.09 -0.10 -0.10 0.15 -0.25 -0.10 0.12 21 1 -0.20 0.08 -0.11 -0.01 0.10 0.09 0.04 0.33 0.10 22 1 -0.17 0.03 -0.17 0.15 0.11 0.08 -0.07 0.02 -0.04 23 1 0.00 0.05 -0.11 -0.07 0.04 0.03 0.07 0.02 -0.04 24 1 -0.08 -0.09 0.02 -0.07 0.23 -0.04 0.04 -0.12 0.06 25 1 0.16 -0.02 -0.04 0.12 0.03 -0.01 0.01 0.10 -0.13 26 1 0.09 -0.01 -0.11 -0.06 -0.05 0.05 -0.23 -0.04 0.19 27 1 0.06 0.04 -0.03 0.05 -0.14 -0.07 -0.08 -0.18 -0.02 28 1 -0.04 0.00 -0.21 -0.10 -0.14 -0.29 -0.18 0.05 0.12 29 1 0.15 0.00 0.10 -0.18 -0.25 -0.17 0.01 -0.25 0.07 30 1 0.18 0.18 0.03 -0.23 0.29 -0.17 0.06 0.02 0.07 13 14 15 A A A Frequencies -- 473.6325 508.2302 546.1381 Red. masses -- 3.3476 3.6793 2.5816 Frc consts -- 0.4425 0.5599 0.4537 IR Inten -- 1.8019 0.3136 10.7516 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.09 0.01 0.03 -0.04 -0.03 0.00 -0.07 -0.01 2 6 -0.11 0.08 0.10 0.03 0.01 0.08 0.02 0.00 0.13 3 6 -0.01 0.09 -0.05 -0.02 0.04 0.09 -0.08 0.13 -0.09 4 6 0.13 0.13 -0.03 -0.04 0.08 0.05 -0.01 0.13 0.03 5 6 0.21 -0.14 -0.07 -0.05 0.05 0.01 0.00 0.01 0.00 6 6 -0.05 -0.12 0.03 0.05 0.01 -0.07 0.03 -0.03 -0.06 7 1 -0.09 -0.02 -0.02 0.07 -0.06 -0.07 0.07 -0.03 -0.09 8 1 0.18 0.24 -0.10 -0.07 0.12 0.06 0.01 -0.08 0.07 9 1 0.03 -0.08 -0.22 -0.06 -0.05 0.08 -0.04 -0.08 0.06 10 1 -0.15 0.11 -0.10 0.09 -0.04 0.02 0.04 -0.01 -0.02 11 6 0.03 -0.01 0.02 0.10 0.18 -0.03 -0.03 -0.01 -0.02 12 6 0.01 -0.03 0.05 0.06 0.00 0.21 0.01 0.04 -0.10 13 6 -0.05 -0.03 0.00 -0.10 -0.10 0.04 0.13 0.04 0.03 14 6 0.01 0.03 -0.02 -0.07 -0.12 -0.02 -0.02 -0.12 0.07 15 6 -0.02 0.07 -0.06 -0.07 -0.04 -0.21 -0.05 -0.08 -0.02 16 6 -0.06 0.06 0.07 0.04 -0.02 -0.13 0.00 -0.06 -0.03 17 1 0.13 0.05 -0.12 0.13 0.18 0.00 -0.09 -0.06 0.07 18 1 0.05 -0.08 0.11 0.21 -0.12 0.42 -0.12 0.16 -0.29 19 1 0.01 -0.04 -0.02 0.09 -0.03 -0.17 -0.11 0.12 0.12 20 1 0.03 0.04 -0.01 -0.13 -0.15 0.02 -0.12 -0.20 0.19 21 1 0.06 0.04 0.02 0.06 -0.05 0.07 -0.10 0.04 0.07 22 1 -0.09 -0.07 -0.03 -0.23 -0.28 -0.03 0.30 0.23 0.15 23 1 0.07 -0.04 -0.02 0.16 -0.11 0.01 -0.15 0.06 0.10 24 1 0.10 -0.16 0.06 0.05 0.14 -0.11 -0.03 0.11 0.02 25 1 -0.10 -0.13 -0.12 0.00 -0.04 0.00 -0.07 -0.09 -0.03 26 1 -0.21 -0.25 0.10 0.14 0.05 -0.12 0.07 -0.03 -0.08 27 1 0.34 -0.29 -0.21 -0.06 0.11 0.04 0.00 0.05 0.02 28 1 -0.03 0.11 -0.08 -0.03 0.06 0.02 -0.02 0.24 0.24 29 1 -0.10 0.03 0.04 -0.08 -0.13 -0.15 0.11 0.01 0.02 30 1 -0.05 0.02 0.14 0.06 0.06 0.05 0.21 -0.19 0.27 16 17 18 A A A Frequencies -- 588.4931 664.6629 728.8802 Red. masses -- 2.3575 2.3276 1.2917 Frc consts -- 0.4810 0.6058 0.4043 IR Inten -- 28.1802 0.6888 14.3780 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.10 0.02 -0.06 -0.05 0.01 -0.04 -0.07 0.04 2 6 0.08 -0.04 -0.06 -0.04 0.05 0.08 0.00 -0.03 0.04 3 6 -0.06 0.02 -0.04 0.05 0.08 -0.10 0.02 0.04 -0.02 4 6 0.02 0.03 -0.01 -0.01 0.00 -0.05 -0.01 0.02 -0.02 5 6 0.07 -0.05 0.00 -0.02 -0.01 -0.02 -0.01 0.01 -0.02 6 6 -0.03 -0.01 0.09 -0.01 -0.02 -0.03 -0.01 0.00 0.00 7 1 0.06 0.34 -0.03 -0.03 -0.17 0.00 -0.02 0.13 -0.03 8 1 0.08 0.04 -0.04 -0.02 -0.27 0.04 -0.04 -0.07 0.03 9 1 -0.07 0.06 -0.16 0.14 -0.08 0.14 0.07 -0.03 0.07 10 1 -0.14 0.04 -0.23 0.05 -0.02 0.16 -0.01 0.03 0.04 11 6 0.01 0.07 -0.05 0.00 0.02 -0.04 0.04 -0.03 0.01 12 6 0.00 0.03 0.03 -0.02 0.02 0.03 0.01 -0.02 0.01 13 6 -0.02 -0.01 -0.01 -0.05 0.03 0.00 -0.02 -0.01 -0.01 14 6 -0.09 -0.08 0.02 0.02 0.09 0.01 0.00 0.02 -0.01 15 6 -0.08 -0.06 0.17 0.10 -0.06 0.18 0.00 0.01 -0.01 16 6 0.05 -0.02 -0.09 0.00 -0.10 -0.08 0.08 0.00 0.00 17 1 -0.08 0.02 0.07 0.00 0.01 0.06 -0.16 -0.14 0.16 18 1 0.02 0.01 0.06 0.07 -0.10 0.19 -0.09 0.01 -0.10 19 1 0.06 0.01 -0.10 0.23 -0.08 -0.09 -0.03 -0.01 0.01 20 1 0.04 0.03 -0.14 0.10 0.19 -0.21 0.02 0.03 -0.03 21 1 -0.18 -0.32 -0.11 0.02 -0.14 -0.06 0.00 -0.01 -0.01 22 1 -0.09 -0.07 -0.06 -0.26 -0.18 -0.15 -0.01 0.01 -0.01 23 1 0.00 0.00 0.01 0.09 -0.03 -0.14 -0.03 0.08 0.13 24 1 -0.08 0.20 -0.13 -0.04 0.06 -0.09 -0.07 0.20 -0.07 25 1 -0.10 0.01 -0.12 0.04 -0.02 0.05 -0.24 -0.13 -0.05 26 1 -0.31 -0.10 0.24 0.16 0.03 -0.12 0.01 0.03 -0.01 27 1 0.16 -0.21 -0.12 -0.14 0.12 0.11 -0.08 0.08 0.05 28 1 -0.03 0.04 0.00 0.04 0.15 0.22 0.03 0.07 0.08 29 1 0.20 0.19 -0.07 -0.14 -0.12 -0.16 0.15 0.06 0.01 30 1 0.03 -0.02 -0.07 0.08 -0.15 0.22 -0.47 0.52 -0.39 19 20 21 A A A Frequencies -- 779.1865 809.5568 826.0506 Red. masses -- 1.2561 1.7332 1.6113 Frc consts -- 0.4493 0.6693 0.6478 IR Inten -- 5.9673 18.3529 8.3612 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.03 -0.03 -0.04 -0.02 0.06 -0.03 0.04 2 6 0.00 0.01 0.02 0.03 -0.08 -0.03 -0.06 0.04 -0.02 3 6 0.01 0.00 0.01 -0.03 0.01 -0.06 -0.02 -0.03 0.06 4 6 0.00 -0.01 -0.02 -0.01 0.05 0.10 -0.02 0.01 -0.03 5 6 0.00 0.00 -0.03 -0.03 0.04 0.09 0.00 0.01 -0.05 6 6 0.01 -0.01 0.00 -0.02 0.02 -0.01 0.08 -0.01 0.01 7 1 0.02 0.13 -0.02 -0.01 -0.10 -0.02 -0.03 0.28 0.04 8 1 -0.05 -0.07 0.02 0.13 0.30 -0.07 -0.12 -0.14 0.07 9 1 0.10 -0.03 0.06 -0.38 0.10 -0.18 0.12 -0.07 0.10 10 1 -0.01 0.00 -0.03 0.00 0.00 0.04 -0.04 0.03 -0.30 11 6 -0.08 0.02 0.00 -0.02 -0.05 0.00 -0.01 -0.05 0.00 12 6 -0.06 0.05 -0.01 -0.03 0.04 -0.04 0.02 0.01 -0.04 13 6 0.03 0.02 -0.01 0.03 0.07 0.05 0.03 0.06 0.06 14 6 0.03 -0.04 0.00 0.04 0.03 0.05 -0.03 0.01 0.07 15 6 0.01 -0.04 0.01 0.01 -0.02 -0.05 -0.02 0.01 -0.09 16 6 -0.03 0.00 -0.01 0.03 -0.05 0.00 0.00 0.00 0.03 17 1 0.30 0.23 -0.16 0.05 -0.02 0.06 -0.04 -0.06 -0.02 18 1 0.20 -0.03 0.26 0.05 -0.07 0.09 -0.04 -0.01 -0.08 19 1 0.03 0.04 -0.03 0.36 -0.08 -0.05 0.36 -0.07 -0.05 20 1 -0.05 -0.10 0.10 0.04 0.11 -0.17 0.03 0.14 -0.25 21 1 -0.03 0.08 0.00 0.16 -0.14 0.06 0.14 -0.31 0.06 22 1 0.04 -0.03 0.05 -0.18 -0.13 -0.12 -0.19 -0.08 -0.17 23 1 0.10 -0.14 -0.33 0.07 -0.04 -0.20 -0.01 0.01 -0.02 24 1 0.06 -0.39 0.00 -0.01 -0.10 -0.01 0.02 -0.02 0.07 25 1 -0.11 -0.07 -0.07 -0.07 -0.01 0.09 -0.09 -0.13 -0.21 26 1 -0.03 0.03 0.03 0.05 -0.02 -0.06 -0.21 0.01 0.18 27 1 -0.09 0.07 0.06 0.25 -0.15 -0.17 -0.17 0.08 0.09 28 1 0.06 0.02 0.03 -0.23 -0.05 -0.10 0.17 0.06 0.07 29 1 0.38 0.18 0.19 0.12 -0.06 0.07 -0.12 -0.11 0.00 30 1 -0.14 0.18 -0.12 -0.09 0.04 -0.12 0.08 -0.06 0.08 22 23 24 A A A Frequencies -- 841.4170 885.9562 908.6501 Red. masses -- 1.7872 1.8159 1.9387 Frc consts -- 0.7455 0.8398 0.9431 IR Inten -- 5.7851 67.4054 7.5916 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.09 -0.02 -0.02 0.04 -0.03 -0.06 0.05 -0.07 2 6 0.05 0.03 0.07 0.03 -0.03 0.00 0.06 -0.07 -0.03 3 6 0.03 0.02 0.01 -0.01 -0.01 0.03 -0.01 -0.04 0.08 4 6 0.05 -0.08 -0.02 -0.01 0.05 -0.04 -0.03 0.12 -0.08 5 6 0.03 -0.06 -0.04 0.02 -0.02 0.00 0.02 -0.01 0.01 6 6 -0.09 -0.01 -0.01 -0.03 -0.01 0.03 -0.02 -0.02 0.06 7 1 0.10 -0.20 -0.07 -0.01 -0.14 0.01 -0.06 -0.27 0.04 8 1 0.04 0.02 -0.04 -0.03 -0.14 0.03 -0.14 -0.27 0.10 9 1 0.21 -0.04 0.06 0.08 0.00 0.01 0.06 0.05 -0.02 10 1 0.06 -0.09 0.36 -0.01 0.01 0.10 -0.04 0.08 0.05 11 6 -0.01 -0.01 -0.01 0.01 0.00 0.03 -0.01 -0.07 -0.04 12 6 0.03 0.01 -0.03 -0.09 0.05 -0.09 0.02 0.00 0.07 13 6 0.00 0.03 0.03 -0.01 -0.01 -0.03 0.05 0.07 0.05 14 6 -0.09 -0.05 0.08 -0.01 -0.07 0.07 0.04 0.01 -0.08 15 6 -0.04 0.01 -0.06 -0.04 0.04 -0.01 -0.01 -0.01 -0.02 16 6 -0.04 0.03 0.02 0.15 0.04 0.06 -0.04 0.00 -0.01 17 1 -0.04 -0.02 -0.09 0.12 0.05 0.18 -0.14 -0.12 -0.03 18 1 -0.05 0.04 -0.13 0.13 -0.03 0.16 -0.06 -0.09 0.04 19 1 0.18 -0.02 -0.06 -0.07 -0.03 0.05 0.24 0.08 -0.14 20 1 0.00 0.08 -0.22 0.12 -0.02 0.07 -0.17 -0.10 0.05 21 1 0.00 -0.38 0.01 -0.07 -0.17 -0.02 0.05 0.25 0.02 22 1 -0.12 0.00 -0.14 0.08 0.03 0.05 -0.09 -0.15 0.01 23 1 -0.04 0.02 0.06 0.10 -0.06 -0.36 0.00 0.00 0.06 24 1 0.04 0.01 0.09 -0.06 -0.10 -0.13 -0.04 0.06 -0.03 25 1 0.19 0.19 0.17 0.12 0.11 0.10 0.18 0.15 0.16 26 1 0.25 0.05 -0.19 0.03 -0.07 -0.02 -0.03 -0.21 0.03 27 1 -0.02 0.09 0.03 -0.04 -0.06 0.03 -0.10 -0.19 0.06 28 1 -0.01 -0.10 -0.08 0.09 0.13 0.13 0.23 0.28 0.26 29 1 0.26 0.18 0.14 -0.51 -0.32 -0.23 0.15 0.16 0.04 30 1 -0.06 0.13 -0.03 -0.04 0.11 -0.09 0.03 0.01 -0.08 25 26 27 A A A Frequencies -- 921.0481 930.2662 935.2185 Red. masses -- 1.9244 1.8644 2.3386 Frc consts -- 0.9619 0.9506 1.2051 IR Inten -- 6.4542 13.9347 3.7537 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 -0.05 0.01 0.01 0.03 -0.04 0.03 -0.06 2 6 0.01 -0.02 -0.01 -0.01 0.00 -0.04 -0.02 0.05 0.14 3 6 0.03 -0.02 0.04 -0.02 0.00 0.01 0.02 0.03 -0.02 4 6 -0.03 0.06 -0.05 0.02 0.01 0.03 -0.08 -0.16 -0.03 5 6 -0.01 0.03 0.04 0.01 -0.03 -0.05 0.04 0.00 0.06 6 6 0.03 0.00 0.04 -0.02 -0.01 -0.01 0.17 0.07 -0.05 7 1 -0.06 -0.16 0.03 -0.02 0.08 0.03 -0.03 -0.22 0.00 8 1 -0.09 -0.17 0.06 -0.02 0.11 0.02 -0.01 -0.17 -0.05 9 1 -0.09 0.12 -0.08 0.10 -0.12 0.10 -0.09 0.16 -0.15 10 1 -0.04 0.09 -0.10 0.01 -0.04 0.07 -0.03 0.30 -0.45 11 6 0.04 0.11 0.06 0.12 -0.02 -0.01 0.02 -0.02 -0.03 12 6 0.01 -0.02 -0.10 -0.05 0.08 -0.10 -0.01 0.03 -0.01 13 6 -0.09 -0.10 -0.03 -0.12 -0.01 0.01 -0.02 0.02 0.00 14 6 0.01 0.05 0.08 0.11 -0.07 0.02 0.00 -0.07 0.01 15 6 0.03 -0.01 -0.03 -0.02 0.02 0.01 -0.01 0.01 0.02 16 6 -0.04 -0.05 -0.04 -0.07 -0.01 0.02 -0.01 0.02 0.03 17 1 0.14 0.15 0.01 -0.17 -0.17 0.25 -0.09 -0.08 0.03 18 1 0.02 0.12 -0.14 -0.06 -0.21 0.09 -0.03 -0.08 0.05 19 1 -0.25 -0.19 0.23 0.00 -0.03 -0.02 0.04 0.06 -0.09 20 1 0.18 0.18 -0.12 0.03 -0.14 0.20 -0.05 -0.10 0.07 21 1 0.18 -0.20 0.09 0.21 0.16 0.15 -0.02 0.01 0.01 22 1 0.04 0.15 -0.06 -0.12 -0.19 0.10 -0.05 -0.08 0.03 23 1 -0.02 0.05 0.03 0.22 0.20 -0.28 0.07 0.05 -0.09 24 1 0.13 0.02 0.18 0.03 0.39 0.06 -0.01 0.12 -0.01 25 1 0.07 0.02 0.03 -0.02 -0.01 -0.02 0.08 0.11 0.12 26 1 -0.08 -0.18 0.06 0.02 0.10 0.00 -0.16 -0.27 0.08 27 1 -0.04 -0.19 0.01 -0.03 0.14 0.03 0.04 -0.27 -0.04 28 1 0.12 0.14 0.14 -0.01 -0.03 -0.04 -0.18 -0.16 -0.07 29 1 0.38 0.03 0.22 0.16 0.24 0.05 -0.02 0.13 -0.03 30 1 0.04 -0.01 -0.01 0.08 -0.15 0.07 -0.12 0.21 0.01 28 29 30 A A A Frequencies -- 961.1972 1021.1146 1032.9394 Red. masses -- 2.1448 1.8498 2.0857 Frc consts -- 1.1675 1.1364 1.3111 IR Inten -- 11.6182 5.8673 4.3032 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.13 -0.05 0.01 0.02 0.01 -0.05 -0.12 -0.01 2 6 -0.01 0.08 0.02 0.00 -0.01 0.01 0.07 0.00 -0.10 3 6 0.03 0.00 0.01 -0.02 -0.01 -0.02 0.05 0.06 0.00 4 6 0.05 -0.04 -0.09 0.01 0.01 -0.01 -0.06 -0.02 0.05 5 6 -0.05 0.15 0.08 0.00 -0.01 0.01 0.05 -0.02 -0.03 6 6 -0.09 -0.05 0.08 0.00 0.00 -0.02 -0.02 0.08 0.06 7 1 0.13 0.04 -0.15 0.03 0.03 -0.01 -0.07 -0.04 0.03 8 1 0.13 -0.20 -0.08 0.06 -0.04 -0.03 -0.18 0.12 0.08 9 1 -0.08 0.49 -0.26 -0.05 -0.05 0.01 0.22 0.09 0.01 10 1 0.01 -0.19 0.19 0.02 -0.08 -0.01 -0.09 0.47 0.16 11 6 0.01 -0.01 -0.02 0.00 0.13 0.00 -0.08 -0.02 -0.01 12 6 0.00 0.03 -0.01 0.01 -0.06 -0.12 0.07 0.02 0.01 13 6 -0.03 0.01 0.00 -0.03 0.00 0.09 -0.08 0.03 -0.04 14 6 -0.01 -0.07 0.01 0.01 -0.05 -0.09 0.02 -0.09 0.05 15 6 0.00 0.01 0.01 0.02 -0.05 0.08 0.05 0.00 0.02 16 6 -0.02 0.04 0.03 0.05 0.05 0.07 0.04 0.04 0.00 17 1 -0.08 -0.06 -0.05 0.01 0.12 -0.28 -0.03 0.03 -0.28 18 1 -0.04 -0.05 0.01 -0.09 0.00 -0.20 -0.05 0.06 -0.12 19 1 0.02 0.07 -0.09 0.19 -0.16 0.07 -0.07 0.16 -0.19 20 1 -0.05 -0.09 0.05 -0.47 -0.19 -0.11 -0.11 -0.09 -0.01 21 1 -0.03 -0.02 0.01 0.27 0.21 0.17 0.14 -0.05 0.12 22 1 -0.04 -0.06 0.02 -0.21 -0.11 -0.12 -0.07 0.01 -0.05 23 1 0.04 0.06 -0.04 -0.17 -0.16 0.03 0.07 0.18 0.11 24 1 0.01 0.08 0.03 0.15 0.03 0.22 0.04 -0.14 0.09 25 1 0.06 -0.21 -0.32 -0.01 0.02 0.03 -0.18 -0.09 0.03 26 1 0.08 -0.02 -0.05 0.02 0.03 -0.02 -0.01 -0.03 0.02 27 1 0.09 -0.15 -0.08 0.05 0.01 -0.02 -0.12 -0.01 0.08 28 1 0.29 -0.04 -0.08 -0.03 0.03 0.03 -0.26 0.01 0.06 29 1 -0.09 0.08 -0.05 -0.17 -0.13 0.00 -0.09 -0.08 -0.04 30 1 0.16 0.11 0.04 -0.10 0.09 -0.07 0.24 -0.04 -0.02 31 32 33 A A A Frequencies -- 1037.3769 1057.3514 1076.9705 Red. masses -- 2.0537 1.7769 1.1614 Frc consts -- 1.3021 1.1704 0.7937 IR Inten -- 4.7167 0.7339 10.0702 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.08 -0.03 -0.07 0.00 -0.08 0.01 0.01 -0.01 2 6 0.04 0.03 -0.04 0.05 -0.05 0.05 0.00 0.00 0.02 3 6 -0.03 0.05 0.02 0.00 0.03 -0.08 -0.05 0.00 0.00 4 6 -0.05 -0.07 0.03 0.07 0.00 0.08 0.00 -0.02 0.00 5 6 0.06 0.00 -0.04 -0.08 0.06 -0.08 0.01 0.01 -0.01 6 6 -0.03 0.05 0.06 0.05 -0.06 0.10 0.00 -0.01 0.01 7 1 0.03 -0.03 -0.06 -0.30 -0.18 0.25 0.03 0.00 -0.03 8 1 -0.11 0.07 0.04 -0.16 0.31 0.09 0.01 0.00 -0.01 9 1 0.31 0.22 -0.05 0.08 -0.01 0.07 0.07 0.05 -0.02 10 1 -0.06 0.35 0.16 -0.03 -0.09 -0.16 0.00 -0.02 0.01 11 6 0.10 0.05 0.02 0.00 0.02 -0.01 -0.02 -0.05 0.01 12 6 -0.09 -0.05 -0.04 0.00 -0.01 0.00 0.04 0.03 0.02 13 6 0.10 -0.02 0.07 0.00 0.01 0.00 0.00 -0.03 -0.02 14 6 -0.05 0.07 -0.08 -0.01 -0.02 0.00 0.01 0.01 0.00 15 6 -0.04 0.00 -0.02 0.01 0.00 0.01 -0.02 0.00 0.02 16 6 -0.02 -0.04 0.02 0.01 0.01 0.01 -0.01 -0.01 -0.02 17 1 0.07 0.02 0.31 -0.01 0.01 -0.06 0.17 0.06 0.31 18 1 0.05 -0.05 0.09 -0.02 -0.01 -0.01 0.15 0.21 -0.01 19 1 0.15 -0.21 0.22 0.01 0.01 -0.02 -0.08 -0.01 0.03 20 1 -0.09 0.03 -0.07 -0.03 -0.02 0.01 -0.28 0.01 -0.23 21 1 -0.14 0.06 -0.11 -0.05 -0.02 -0.03 0.55 0.08 0.34 22 1 0.03 -0.01 -0.01 -0.02 -0.01 -0.01 0.05 0.14 -0.08 23 1 -0.15 -0.30 -0.12 -0.02 -0.03 0.00 0.00 0.00 0.03 24 1 -0.05 0.12 -0.14 0.01 0.00 0.01 -0.18 -0.10 -0.29 25 1 -0.02 -0.08 -0.08 0.39 0.00 -0.24 0.08 0.01 -0.04 26 1 0.02 -0.04 0.00 -0.20 0.00 0.22 0.01 -0.01 0.00 27 1 -0.10 -0.02 0.07 -0.21 0.16 0.08 -0.01 0.01 0.00 28 1 -0.14 -0.08 -0.04 0.27 -0.19 -0.27 0.04 -0.04 -0.05 29 1 0.08 0.02 0.06 -0.01 -0.01 0.00 -0.07 0.18 -0.15 30 1 0.25 0.03 0.03 -0.04 0.03 -0.03 -0.01 0.04 0.00 34 35 36 A A A Frequencies -- 1094.3853 1104.3655 1108.4306 Red. masses -- 1.9063 1.1385 1.5285 Frc consts -- 1.3452 0.8181 1.1065 IR Inten -- 1.4523 6.3020 6.2121 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.04 0.02 0.00 0.01 0.04 0.02 0.00 -0.01 2 6 0.02 0.00 -0.06 -0.02 0.02 -0.03 0.00 -0.01 0.01 3 6 0.15 0.00 0.02 0.02 0.01 -0.04 -0.04 -0.01 -0.01 4 6 0.03 0.03 -0.03 0.03 0.02 0.02 -0.01 0.00 0.01 5 6 -0.05 -0.01 0.04 -0.03 0.00 0.02 0.01 0.00 -0.01 6 6 0.02 0.02 -0.02 0.01 -0.02 -0.02 -0.01 0.00 0.01 7 1 -0.25 -0.01 0.23 0.24 -0.03 -0.23 0.05 0.01 -0.05 8 1 0.09 -0.07 -0.04 -0.36 0.15 0.19 0.00 0.02 0.00 9 1 -0.25 -0.19 0.06 -0.06 -0.01 -0.01 0.07 0.03 -0.01 10 1 0.00 -0.05 -0.07 -0.01 0.08 0.00 -0.01 0.06 0.03 11 6 0.06 0.01 -0.05 0.02 0.01 -0.01 0.00 -0.06 -0.05 12 6 -0.06 0.02 0.01 -0.01 0.00 0.00 -0.01 0.12 0.01 13 6 0.05 -0.03 -0.03 0.01 0.00 -0.01 0.03 -0.10 0.02 14 6 -0.09 -0.04 0.02 -0.02 -0.01 0.01 -0.05 0.08 -0.01 15 6 0.08 0.02 -0.01 0.02 0.00 0.01 0.00 -0.02 0.01 16 6 -0.04 0.04 0.10 -0.01 0.01 0.03 0.03 -0.02 -0.01 17 1 -0.07 -0.06 0.05 -0.01 -0.01 0.00 -0.21 -0.16 -0.30 18 1 0.10 0.08 0.10 0.02 0.02 0.02 0.16 0.14 0.14 19 1 -0.09 0.11 -0.09 -0.02 0.02 -0.02 -0.16 0.14 -0.09 20 1 -0.34 -0.02 -0.24 -0.09 -0.01 -0.05 0.01 0.11 -0.09 21 1 0.02 -0.17 0.03 0.00 -0.04 0.00 0.20 -0.02 0.12 22 1 0.09 0.05 -0.01 0.01 0.01 -0.01 0.15 -0.14 0.25 23 1 -0.14 -0.28 -0.11 -0.03 -0.06 -0.03 -0.09 -0.22 -0.15 24 1 -0.08 0.14 -0.18 -0.02 0.04 -0.04 0.28 0.18 0.52 25 1 -0.08 -0.04 0.00 -0.33 0.05 0.32 0.05 0.00 -0.03 26 1 -0.07 0.15 0.07 0.05 -0.29 -0.09 0.02 -0.03 -0.01 27 1 0.09 0.08 -0.05 -0.15 -0.19 0.07 -0.03 0.00 0.02 28 1 -0.17 0.12 0.14 0.45 -0.14 -0.22 -0.02 0.00 0.00 29 1 0.00 0.29 -0.02 -0.03 0.04 -0.01 -0.04 -0.06 -0.04 30 1 0.04 -0.14 0.04 -0.07 -0.11 0.03 -0.02 0.08 -0.04 37 38 39 A A A Frequencies -- 1121.3335 1145.7200 1151.3602 Red. masses -- 1.1832 1.5571 1.2330 Frc consts -- 0.8765 1.2043 0.9630 IR Inten -- 3.2981 1.0720 1.1358 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.05 -0.02 -0.01 0.00 -0.01 -0.01 0.00 2 6 0.02 0.00 0.01 0.01 0.01 -0.01 0.01 0.01 -0.01 3 6 0.00 -0.01 -0.01 0.02 0.01 0.00 0.02 0.01 0.00 4 6 -0.07 -0.01 -0.02 0.01 0.00 -0.01 0.01 0.00 -0.01 5 6 0.04 0.04 0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.01 6 6 -0.02 -0.04 -0.03 0.01 0.01 0.00 0.00 0.01 0.01 7 1 -0.09 0.12 0.14 -0.03 -0.02 0.02 -0.03 -0.02 0.02 8 1 -0.15 -0.05 0.04 -0.01 -0.02 0.00 0.00 -0.01 0.00 9 1 -0.29 -0.27 0.07 -0.09 -0.09 0.03 -0.07 -0.07 0.03 10 1 -0.07 0.46 0.22 0.00 -0.02 -0.01 0.00 0.01 0.00 11 6 0.00 0.00 0.00 -0.04 -0.02 -0.02 -0.02 -0.07 0.02 12 6 0.00 0.00 0.00 0.11 0.03 -0.08 0.02 0.06 0.02 13 6 0.00 0.00 0.00 -0.06 -0.04 0.12 -0.04 -0.01 0.05 14 6 0.00 0.00 0.00 -0.04 0.01 -0.05 0.02 -0.03 -0.04 15 6 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.00 -0.01 16 6 0.00 0.00 0.00 0.01 -0.02 0.01 0.01 0.01 -0.04 17 1 0.00 0.00 0.01 0.29 0.15 0.39 -0.01 -0.04 0.00 18 1 0.00 0.00 0.00 0.06 0.15 -0.18 0.21 0.29 0.04 19 1 0.00 0.00 -0.01 0.01 0.28 -0.31 0.10 -0.39 0.39 20 1 -0.01 -0.01 0.00 0.28 -0.01 0.27 0.03 -0.09 0.11 21 1 -0.01 -0.01 -0.01 -0.08 0.02 -0.05 -0.20 0.04 -0.14 22 1 0.00 0.00 0.00 -0.12 -0.26 0.17 -0.11 0.27 -0.30 23 1 0.00 0.00 0.00 -0.21 -0.28 0.06 -0.03 -0.04 0.00 24 1 0.00 0.00 0.00 -0.04 -0.06 -0.06 0.10 0.03 0.24 25 1 0.29 -0.07 -0.31 -0.08 0.01 0.07 -0.05 0.00 0.04 26 1 0.11 -0.30 -0.16 -0.03 0.05 0.03 -0.02 0.03 0.03 27 1 0.24 0.20 -0.11 0.05 0.04 -0.02 0.02 0.03 -0.01 28 1 0.19 -0.06 -0.09 0.07 -0.02 -0.03 0.03 -0.01 -0.01 29 1 0.01 0.00 0.00 0.00 0.04 -0.02 -0.10 0.32 -0.27 30 1 -0.11 -0.07 0.01 0.07 0.01 0.01 0.03 0.00 0.00 40 41 42 A A A Frequencies -- 1161.0529 1166.1810 1174.7403 Red. masses -- 1.2590 1.4876 1.3566 Frc consts -- 0.9999 1.1920 1.1030 IR Inten -- 1.8078 1.0343 0.7102 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 0.04 0.00 -0.01 -0.04 0.01 0.01 0.00 2 6 -0.03 -0.03 0.01 -0.01 0.01 0.01 -0.01 0.01 0.00 3 6 0.02 -0.02 0.00 -0.05 0.00 0.01 0.00 -0.04 0.01 4 6 0.00 0.02 0.04 -0.03 -0.02 -0.02 0.06 0.02 0.03 5 6 0.01 0.01 0.00 0.02 0.00 -0.01 -0.10 0.03 -0.08 6 6 -0.02 -0.02 -0.07 0.01 0.00 0.06 0.03 -0.03 0.05 7 1 -0.09 0.10 0.14 0.14 -0.07 -0.17 0.25 -0.04 -0.25 8 1 -0.05 0.10 0.04 0.05 -0.06 -0.04 0.53 -0.05 -0.23 9 1 0.26 0.36 -0.14 -0.12 -0.21 0.09 -0.08 -0.13 0.07 10 1 0.01 -0.03 -0.01 0.00 0.00 0.01 -0.09 0.41 0.06 11 6 0.02 0.00 -0.03 0.05 0.01 -0.05 -0.01 0.00 -0.02 12 6 0.00 -0.01 0.01 -0.03 -0.03 0.04 0.01 0.02 0.00 13 6 -0.05 0.04 -0.02 -0.05 0.08 -0.07 -0.01 -0.01 0.01 14 6 0.04 -0.02 0.02 0.08 -0.02 0.04 0.00 0.00 0.00 15 6 0.01 0.00 -0.01 -0.02 -0.01 0.00 0.01 -0.01 0.00 16 6 0.00 -0.01 0.04 0.00 -0.03 0.04 -0.01 0.00 0.03 17 1 -0.01 -0.02 0.00 -0.11 -0.08 -0.11 0.03 0.02 0.01 18 1 0.13 0.23 -0.03 0.17 0.29 0.00 -0.02 -0.03 -0.01 19 1 0.00 0.05 -0.07 -0.01 0.08 -0.09 0.00 -0.02 0.02 20 1 0.12 -0.01 0.08 0.19 0.02 0.07 0.03 0.00 0.02 21 1 -0.04 0.02 -0.03 0.08 0.08 0.06 -0.03 0.00 -0.02 22 1 -0.08 0.08 -0.10 -0.07 0.16 -0.16 0.00 0.02 -0.02 23 1 -0.22 -0.32 0.02 -0.30 -0.44 0.02 0.01 0.02 0.00 24 1 -0.01 0.04 -0.04 0.00 0.08 -0.07 -0.04 0.02 -0.08 25 1 0.17 -0.05 -0.21 -0.06 0.04 0.12 0.02 0.02 0.03 26 1 0.11 -0.17 -0.17 -0.06 0.12 0.12 -0.01 -0.38 -0.01 27 1 -0.22 -0.26 0.10 0.17 0.21 -0.07 -0.25 0.04 0.06 28 1 -0.20 0.07 0.11 0.12 -0.05 -0.06 -0.24 0.05 0.08 29 1 0.01 0.03 0.02 0.07 -0.19 0.16 -0.02 0.03 0.00 30 1 -0.25 -0.18 0.03 0.16 0.15 -0.02 -0.05 0.00 -0.01 43 44 45 A A A Frequencies -- 1182.4312 1200.8189 1212.5685 Red. masses -- 2.0694 1.6069 1.3919 Frc consts -- 1.7047 1.3652 1.2058 IR Inten -- 0.0536 0.4445 2.1808 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 -0.02 0.03 0.00 -0.03 0.02 0.06 2 6 0.00 0.01 -0.01 -0.03 -0.02 -0.02 0.05 0.02 -0.03 3 6 0.01 0.01 0.01 0.04 -0.01 0.00 -0.01 0.06 0.04 4 6 0.02 0.00 0.00 -0.10 -0.01 0.01 0.00 -0.04 -0.01 5 6 -0.02 0.01 -0.02 0.07 0.11 -0.05 -0.02 0.05 -0.03 6 6 0.01 -0.02 0.01 0.03 -0.11 0.07 0.01 -0.08 -0.03 7 1 0.03 -0.02 -0.03 0.25 -0.16 -0.26 -0.31 0.00 0.37 8 1 0.12 -0.03 -0.05 -0.20 0.11 0.05 0.21 -0.07 -0.11 9 1 -0.02 -0.02 0.01 0.14 0.15 -0.04 0.10 0.13 -0.05 10 1 -0.01 0.03 -0.01 0.04 -0.26 -0.08 0.03 -0.17 -0.05 11 6 0.04 0.00 0.18 -0.01 0.00 -0.01 0.01 -0.02 0.01 12 6 -0.08 -0.14 -0.03 0.01 0.01 -0.01 -0.01 0.01 0.00 13 6 0.02 0.09 -0.04 0.00 -0.02 0.01 0.01 0.00 0.01 14 6 0.02 -0.02 0.04 -0.01 0.00 0.00 -0.02 -0.01 -0.02 15 6 -0.01 0.04 0.00 0.03 0.00 -0.01 -0.03 0.03 0.02 16 6 0.01 0.02 -0.15 0.00 0.01 0.02 0.01 0.01 -0.04 17 1 -0.03 -0.05 0.16 0.03 0.02 0.01 -0.06 -0.06 -0.01 18 1 0.15 0.17 -0.01 -0.01 -0.01 -0.01 0.05 0.05 0.03 19 1 0.02 0.26 -0.27 -0.01 -0.01 0.01 0.02 -0.02 0.01 20 1 -0.13 0.00 -0.11 -0.08 -0.02 -0.02 0.00 -0.03 0.03 21 1 0.01 0.01 0.03 -0.10 -0.05 -0.07 0.09 0.03 0.06 22 1 0.00 -0.26 0.22 -0.01 -0.03 0.02 -0.01 0.07 -0.07 23 1 -0.11 -0.12 0.04 0.01 0.02 -0.01 0.01 0.01 -0.01 24 1 0.20 -0.10 0.41 -0.01 0.01 -0.01 0.02 -0.03 0.00 25 1 -0.03 0.01 0.03 -0.09 0.04 0.11 -0.32 0.03 0.25 26 1 -0.01 -0.08 0.00 -0.02 -0.12 0.08 0.04 -0.42 -0.11 27 1 -0.03 0.02 0.00 0.29 0.44 -0.13 0.06 0.12 -0.06 28 1 -0.03 0.00 0.00 -0.29 0.11 0.17 0.01 -0.04 -0.05 29 1 -0.07 0.36 -0.35 -0.02 0.10 -0.04 0.09 -0.30 0.18 30 1 -0.02 -0.05 0.02 -0.26 -0.22 0.03 0.22 0.08 0.00 46 47 48 A A A Frequencies -- 1229.6617 1236.3779 1243.3643 Red. masses -- 1.1500 1.3963 1.2755 Frc consts -- 1.0246 1.2575 1.1618 IR Inten -- 2.2533 5.1181 0.6846 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.03 -0.01 0.00 0.01 0.00 0.00 4 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 5 6 0.00 0.00 0.01 0.01 0.01 0.01 -0.01 -0.01 0.00 6 6 0.00 0.01 0.00 0.01 -0.01 0.00 0.00 0.01 0.01 7 1 0.07 -0.02 -0.08 0.16 -0.05 -0.19 0.00 -0.04 0.01 8 1 0.00 -0.02 0.01 0.01 0.00 0.00 -0.07 0.03 0.02 9 1 -0.02 -0.03 0.01 -0.04 -0.03 0.01 0.00 0.01 -0.01 10 1 -0.01 0.04 0.00 -0.01 0.06 0.00 0.00 0.00 -0.01 11 6 0.04 -0.03 0.04 0.02 -0.04 0.03 0.03 0.05 0.06 12 6 0.01 0.01 -0.03 -0.04 0.01 0.01 -0.03 -0.02 -0.02 13 6 -0.03 -0.01 0.04 0.03 -0.02 0.03 0.02 0.00 0.04 14 6 0.00 0.00 0.00 -0.06 -0.04 -0.05 -0.07 0.02 -0.06 15 6 0.00 0.02 0.02 0.01 0.08 0.05 0.00 -0.04 0.00 16 6 -0.02 0.05 -0.04 -0.01 0.06 -0.09 0.00 -0.03 0.02 17 1 -0.17 -0.14 -0.17 -0.02 -0.06 0.20 -0.30 -0.14 -0.36 18 1 0.33 0.47 -0.04 -0.06 -0.15 0.10 0.07 0.12 -0.01 19 1 0.02 -0.09 0.10 0.02 0.12 -0.14 0.05 0.09 -0.10 20 1 -0.23 -0.05 -0.06 0.03 -0.11 0.18 0.39 -0.01 0.36 21 1 -0.16 -0.04 -0.10 0.20 -0.07 0.10 0.32 -0.10 0.15 22 1 -0.02 -0.27 0.24 -0.04 0.34 -0.35 -0.02 0.09 -0.08 23 1 0.10 0.14 -0.02 -0.04 -0.04 -0.01 0.11 0.14 -0.05 24 1 -0.13 -0.10 -0.30 0.09 -0.03 0.15 -0.12 -0.20 -0.28 25 1 0.06 -0.01 -0.06 0.11 -0.02 -0.11 -0.04 -0.02 -0.02 26 1 -0.01 0.10 0.03 -0.04 0.23 0.07 0.01 -0.04 -0.01 27 1 -0.03 -0.05 0.02 -0.06 -0.10 0.04 0.03 0.06 -0.01 28 1 0.00 -0.01 -0.01 -0.01 0.01 0.02 -0.04 0.02 0.03 29 1 0.09 -0.30 0.21 0.13 -0.36 0.23 -0.06 0.24 -0.16 30 1 -0.08 -0.07 0.02 -0.23 -0.20 0.04 -0.01 -0.02 0.00 49 50 51 A A A Frequencies -- 1255.7269 1260.5306 1267.1969 Red. masses -- 1.5622 1.2283 1.1090 Frc consts -- 1.4513 1.1499 1.0492 IR Inten -- 4.0615 44.9419 18.2324 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.05 0.05 -0.08 -0.07 0.01 0.02 0.01 0.00 2 6 0.06 0.02 -0.03 0.03 0.01 -0.02 -0.01 0.00 0.01 3 6 0.00 0.03 0.02 0.00 0.01 0.01 0.00 0.00 -0.01 4 6 -0.09 -0.01 0.04 -0.04 -0.02 0.01 -0.02 -0.08 -0.03 5 6 0.07 0.07 -0.02 0.03 0.03 -0.01 -0.01 -0.01 0.01 6 6 0.00 -0.10 -0.05 0.01 -0.05 -0.03 0.00 0.01 0.01 7 1 0.05 -0.36 0.01 -0.02 0.64 -0.14 -0.01 -0.07 0.04 8 1 0.35 -0.09 -0.16 0.14 0.06 -0.10 0.07 0.65 -0.23 9 1 -0.02 -0.09 0.05 -0.03 0.03 -0.04 -0.02 -0.04 0.03 10 1 -0.01 0.08 0.06 0.01 -0.03 -0.01 -0.04 0.05 -0.07 11 6 -0.01 0.02 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 12 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 15 6 0.00 -0.02 -0.02 0.01 -0.01 -0.01 0.00 0.00 0.00 16 6 0.01 -0.03 0.03 0.00 -0.01 0.01 0.00 0.01 -0.01 17 1 -0.01 0.01 -0.10 -0.04 -0.01 -0.04 0.01 0.00 0.01 18 1 -0.02 0.00 -0.02 0.00 0.01 -0.01 0.01 0.02 -0.01 19 1 0.00 -0.02 0.03 0.00 0.00 0.00 -0.01 0.01 0.00 20 1 0.07 0.05 -0.04 0.03 0.01 0.00 -0.01 0.00 -0.02 21 1 -0.01 0.06 0.01 0.00 0.01 0.00 -0.01 0.02 0.00 22 1 0.01 -0.05 0.05 0.00 0.00 0.00 -0.01 -0.01 -0.01 23 1 0.01 0.00 -0.01 0.01 0.01 0.00 0.01 0.00 -0.01 24 1 -0.02 0.00 -0.04 -0.01 -0.03 -0.04 0.00 0.01 0.00 25 1 -0.23 -0.10 -0.19 0.44 0.23 0.45 -0.06 -0.03 -0.05 26 1 -0.06 0.44 0.11 -0.03 0.11 0.03 0.08 0.01 -0.05 27 1 -0.20 -0.39 0.08 -0.10 -0.08 0.05 0.01 -0.04 -0.02 28 1 0.22 -0.09 -0.11 0.13 0.01 0.04 0.34 0.28 0.53 29 1 -0.03 0.13 -0.08 -0.01 0.06 -0.04 0.01 -0.02 0.02 30 1 -0.08 -0.09 0.01 0.00 -0.02 0.00 0.05 0.05 0.00 52 53 54 A A A Frequencies -- 1276.5020 1281.5981 1285.3620 Red. masses -- 1.1053 1.1415 1.1262 Frc consts -- 1.0612 1.1047 1.0963 IR Inten -- 11.4798 25.9069 21.2762 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 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 3 6 0.01 0.00 0.00 0.01 0.01 0.00 0.00 0.01 0.01 4 6 0.01 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 -0.01 5 6 -0.01 -0.01 0.00 -0.01 -0.01 0.01 -0.02 0.00 0.00 6 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.01 7 1 0.02 -0.01 -0.02 0.01 0.00 -0.02 0.01 0.00 -0.01 8 1 -0.03 -0.01 0.02 -0.04 0.00 0.02 -0.02 0.00 0.01 9 1 0.01 0.01 0.00 0.02 0.02 0.00 0.09 -0.02 0.08 10 1 0.00 0.01 0.00 0.00 0.01 -0.01 -0.04 0.04 -0.10 11 6 0.01 0.03 -0.01 0.00 -0.02 0.02 0.01 0.04 -0.01 12 6 0.01 0.01 0.05 -0.01 0.01 -0.07 0.02 0.03 0.00 13 6 0.04 -0.01 0.02 0.01 -0.02 0.03 -0.07 -0.04 0.00 14 6 -0.01 -0.05 0.01 -0.02 -0.06 0.02 0.01 0.00 0.00 15 6 -0.01 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 16 6 0.00 -0.01 -0.01 0.01 0.00 0.00 0.01 -0.01 0.00 17 1 -0.19 -0.10 0.13 0.06 0.03 -0.18 -0.27 -0.14 0.14 18 1 -0.26 0.14 -0.33 0.25 -0.13 0.31 -0.09 -0.06 -0.03 19 1 -0.27 0.07 0.13 -0.02 0.08 -0.06 0.47 -0.15 -0.21 20 1 0.18 0.15 -0.27 0.28 0.23 -0.39 -0.01 0.06 -0.16 21 1 -0.08 0.36 0.06 -0.12 0.52 0.09 -0.08 0.15 -0.01 22 1 -0.20 -0.16 -0.17 -0.03 0.04 -0.09 0.36 0.33 0.28 23 1 0.22 -0.14 -0.36 -0.17 0.17 0.30 -0.03 -0.10 -0.02 24 1 0.08 -0.25 0.01 -0.08 0.12 -0.07 0.09 -0.35 -0.01 25 1 0.01 0.00 -0.02 0.02 0.00 -0.01 0.01 0.00 0.00 26 1 -0.01 0.00 0.01 -0.01 -0.01 0.01 0.09 0.04 -0.04 27 1 0.02 0.02 -0.01 0.04 0.03 -0.02 0.09 -0.06 -0.08 28 1 -0.02 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 29 1 0.02 0.00 0.00 -0.01 -0.01 0.00 0.00 0.02 -0.01 30 1 -0.04 -0.04 0.01 -0.06 -0.05 0.01 -0.04 -0.05 0.01 55 56 57 A A A Frequencies -- 1287.4205 1288.8114 1292.7890 Red. masses -- 1.1382 1.1613 1.2587 Frc consts -- 1.1115 1.1365 1.2395 IR Inten -- 11.1287 35.0997 29.9603 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.01 -0.03 -0.01 0.01 -0.03 0.00 0.03 2 6 0.02 0.01 -0.01 0.02 0.01 -0.01 0.02 0.01 -0.01 3 6 0.00 0.01 0.01 0.00 0.02 0.01 -0.01 0.01 0.01 4 6 0.02 -0.01 -0.02 0.03 0.00 -0.01 0.03 -0.02 -0.02 5 6 0.00 -0.03 0.02 -0.07 0.02 0.01 -0.08 0.01 0.02 6 6 0.03 0.01 -0.05 0.01 -0.02 0.01 0.05 0.00 -0.07 7 1 0.04 -0.04 -0.05 0.02 0.04 -0.04 0.07 -0.01 -0.08 8 1 -0.02 0.06 -0.01 -0.07 -0.03 0.04 -0.07 0.07 0.01 9 1 -0.15 0.14 -0.20 0.34 -0.08 0.30 0.30 0.03 0.18 10 1 0.14 -0.04 0.38 -0.09 0.12 -0.20 0.13 0.05 0.39 11 6 0.00 -0.02 0.02 -0.01 -0.03 0.02 -0.01 0.02 -0.03 12 6 -0.01 -0.02 0.03 -0.02 -0.03 0.03 0.02 0.01 -0.01 13 6 -0.02 0.00 -0.01 0.00 0.02 -0.01 0.01 0.02 -0.02 14 6 -0.02 -0.01 -0.01 -0.02 0.00 -0.01 0.01 0.02 0.00 15 6 -0.02 0.00 0.01 -0.01 0.00 0.00 -0.02 -0.01 0.00 16 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 -0.01 0.01 17 1 0.20 0.12 -0.13 0.27 0.16 -0.17 -0.15 -0.08 0.13 18 1 -0.11 0.11 -0.17 -0.08 0.12 -0.15 0.09 -0.10 0.14 19 1 0.25 -0.10 -0.07 0.08 -0.05 0.01 -0.13 -0.03 0.13 20 1 0.10 0.05 -0.04 0.09 0.02 0.03 -0.04 -0.04 0.07 21 1 0.05 0.11 0.06 0.08 0.03 0.06 0.05 -0.09 0.00 22 1 0.18 0.11 0.18 0.05 -0.01 0.08 -0.08 -0.15 0.00 23 1 0.13 -0.05 -0.18 0.13 -0.02 -0.16 -0.12 0.02 0.17 24 1 -0.07 0.26 0.01 -0.09 0.36 0.01 0.08 -0.23 0.03 25 1 0.01 -0.02 -0.05 0.06 0.01 0.02 0.05 -0.01 -0.05 26 1 -0.37 -0.09 0.22 0.16 0.11 -0.08 -0.40 -0.06 0.24 27 1 -0.10 0.22 0.12 0.31 -0.26 -0.28 0.27 -0.15 -0.24 28 1 0.02 0.03 0.06 -0.06 -0.01 -0.02 -0.01 0.04 0.06 29 1 0.00 -0.04 0.02 0.00 -0.03 0.02 0.00 0.01 -0.01 30 1 -0.07 -0.07 0.01 -0.07 -0.07 0.01 -0.03 -0.03 0.00 58 59 60 A A A Frequencies -- 1300.6080 1308.4322 1317.6881 Red. masses -- 1.4734 1.4796 1.5833 Frc consts -- 1.4684 1.4924 1.6197 IR Inten -- 1.6949 7.0008 18.0499 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 -0.03 0.03 -0.06 -0.06 -0.03 0.02 0.03 2 6 -0.05 -0.03 0.03 0.03 0.03 -0.01 0.02 0.00 -0.01 3 6 0.00 -0.05 -0.04 0.01 0.04 0.03 -0.05 0.01 0.02 4 6 -0.06 0.02 0.04 -0.08 0.02 0.03 0.01 0.02 -0.01 5 6 0.03 0.06 -0.04 -0.01 -0.07 -0.01 -0.06 -0.08 0.04 6 6 -0.02 0.04 -0.02 -0.02 0.12 0.04 0.03 -0.04 -0.02 7 1 -0.05 0.06 0.07 -0.07 0.00 0.06 0.05 -0.04 -0.05 8 1 0.04 0.01 -0.02 0.36 -0.08 -0.18 0.07 -0.03 -0.04 9 1 0.14 -0.22 0.26 0.16 -0.01 0.06 0.15 0.31 -0.17 10 1 0.13 -0.19 0.31 0.06 -0.24 -0.01 -0.07 0.24 -0.07 11 6 0.02 -0.01 0.05 0.00 0.00 0.00 0.02 -0.01 0.09 12 6 -0.02 0.01 -0.01 0.01 0.01 0.00 0.02 0.06 -0.02 13 6 -0.01 -0.06 0.06 0.00 0.00 -0.01 -0.01 -0.06 0.04 14 6 0.02 0.00 0.01 0.00 0.01 0.00 0.09 0.05 0.03 15 6 0.06 0.01 0.00 0.00 -0.01 0.00 -0.01 -0.02 -0.02 16 6 -0.02 0.02 -0.02 0.01 0.00 0.01 0.00 -0.01 -0.03 17 1 0.02 0.00 -0.12 0.00 0.00 -0.03 -0.03 -0.01 -0.27 18 1 -0.08 0.03 -0.08 -0.03 -0.04 0.00 -0.18 -0.18 -0.04 19 1 0.02 0.20 -0.25 -0.02 -0.02 0.04 -0.13 0.21 -0.16 20 1 -0.10 0.00 -0.10 -0.01 -0.01 0.03 -0.25 -0.05 -0.04 21 1 -0.19 0.02 -0.11 0.02 -0.04 0.00 -0.18 -0.11 -0.16 22 1 0.00 0.24 -0.19 -0.01 -0.04 0.01 -0.06 0.14 -0.22 23 1 0.07 -0.03 -0.14 -0.03 -0.04 0.00 -0.09 -0.22 -0.08 24 1 -0.08 0.07 -0.09 -0.01 0.00 -0.01 -0.14 0.04 -0.18 25 1 -0.02 0.01 0.04 -0.04 -0.02 0.00 0.02 0.00 -0.04 26 1 -0.24 -0.21 0.09 -0.03 -0.27 -0.03 0.05 0.17 0.01 27 1 0.04 -0.34 -0.12 0.11 0.07 -0.08 0.15 0.28 -0.03 28 1 -0.01 -0.01 -0.02 0.36 -0.08 -0.11 0.15 -0.02 -0.04 29 1 -0.01 0.04 -0.02 0.01 0.01 0.00 -0.02 0.06 -0.07 30 1 0.19 0.20 -0.04 -0.51 -0.40 0.08 0.02 0.02 -0.01 61 62 63 A A A Frequencies -- 1330.5342 1340.1315 1353.0159 Red. masses -- 1.5228 1.6773 2.1168 Frc consts -- 1.5883 1.7748 2.2831 IR Inten -- 11.3987 11.4454 10.5806 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.01 -0.14 0.00 0.15 0.00 -0.03 -0.03 2 6 0.01 0.01 0.00 0.05 -0.01 -0.05 0.06 0.05 -0.02 3 6 0.01 0.01 0.01 -0.01 0.01 0.01 -0.06 0.08 0.07 4 6 0.04 -0.04 -0.02 0.00 -0.01 0.00 0.12 -0.09 -0.07 5 6 0.03 0.06 -0.02 0.02 -0.01 -0.01 0.02 0.07 -0.01 6 6 -0.02 0.02 0.01 0.01 0.10 0.00 -0.02 0.01 0.02 7 1 -0.02 0.01 0.01 0.29 -0.10 -0.30 -0.08 0.00 0.07 8 1 -0.12 0.03 0.06 0.03 0.00 -0.01 -0.20 0.04 0.08 9 1 -0.18 -0.21 0.08 -0.03 -0.09 0.04 -0.29 -0.26 0.07 10 1 0.03 -0.14 0.00 0.07 -0.45 -0.24 0.01 -0.08 0.00 11 6 0.02 -0.03 0.11 0.00 0.01 -0.01 -0.01 0.02 -0.03 12 6 0.07 0.09 -0.01 -0.01 -0.01 0.00 -0.03 -0.03 0.00 13 6 -0.01 0.03 -0.06 0.00 -0.01 0.01 0.01 -0.05 0.05 14 6 -0.01 -0.01 0.00 0.01 0.01 0.00 0.11 0.08 0.02 15 6 -0.03 0.01 0.01 -0.01 0.01 -0.01 -0.11 -0.03 -0.01 16 6 0.00 0.01 -0.05 0.01 -0.02 0.01 0.04 -0.05 0.03 17 1 -0.03 -0.03 -0.25 0.00 0.00 -0.02 0.01 0.02 -0.04 18 1 -0.25 -0.36 0.00 0.02 0.03 0.00 0.06 0.11 -0.01 19 1 -0.05 -0.19 0.24 -0.01 0.04 -0.04 -0.07 0.25 -0.22 20 1 0.02 0.00 0.02 -0.05 -0.01 -0.01 -0.19 -0.03 -0.03 21 1 0.08 0.00 0.05 -0.03 -0.01 -0.02 -0.10 -0.05 -0.11 22 1 0.00 -0.18 0.13 -0.01 0.03 -0.03 -0.05 0.16 -0.20 23 1 -0.29 -0.43 0.02 0.03 0.04 0.00 0.11 0.15 -0.03 24 1 -0.15 0.00 -0.20 0.00 0.00 0.01 0.03 0.02 0.05 25 1 0.01 0.00 0.00 0.28 -0.11 -0.39 -0.07 0.01 0.07 26 1 0.00 -0.08 -0.02 0.08 -0.32 -0.12 -0.01 -0.03 0.00 27 1 -0.12 -0.16 0.05 -0.03 -0.04 0.01 -0.16 -0.16 0.08 28 1 -0.17 0.03 0.06 0.02 -0.01 -0.01 -0.25 0.04 0.09 29 1 0.01 -0.02 -0.02 0.00 0.02 -0.02 0.00 0.00 -0.02 30 1 -0.04 -0.06 0.02 0.27 0.15 -0.05 -0.37 -0.30 0.07 64 65 66 A A A Frequencies -- 1426.1991 1526.9570 1640.8283 Red. masses -- 5.8210 7.5253 10.1563 Frc consts -- 6.9760 10.3377 16.1106 IR Inten -- 1.5433 19.0659 19.0834 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.02 -0.03 -0.05 -0.05 0.02 -0.05 -0.04 0.01 2 6 -0.15 -0.08 0.00 0.27 0.34 0.06 0.15 0.26 0.05 3 6 0.16 0.04 0.01 -0.31 -0.36 -0.10 0.40 -0.38 -0.24 4 6 -0.01 0.00 0.02 0.02 0.05 0.00 -0.09 0.11 0.08 5 6 -0.01 -0.01 0.00 0.01 -0.01 0.00 -0.01 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 0.03 0.04 -0.05 -0.11 -0.05 0.16 -0.07 -0.02 0.08 8 1 0.11 -0.01 -0.05 -0.19 0.09 0.07 -0.05 0.10 -0.01 9 1 0.01 0.01 0.00 0.04 0.02 -0.01 0.06 0.06 0.01 10 1 0.00 0.07 0.04 0.01 -0.06 -0.04 0.00 -0.03 -0.02 11 6 -0.05 0.03 -0.01 0.01 0.02 0.00 -0.01 -0.01 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.01 0.00 0.01 -0.01 0.01 -0.01 0.01 -0.01 0.02 14 6 0.00 -0.05 -0.04 -0.06 -0.08 0.00 0.13 0.10 0.00 15 6 -0.17 0.41 0.05 0.21 0.25 0.01 -0.54 -0.14 0.05 16 6 0.15 -0.38 0.04 0.00 -0.19 0.02 -0.01 0.07 -0.02 17 1 0.01 0.03 -0.45 -0.01 -0.01 -0.10 0.01 0.01 0.01 18 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 19 1 0.02 -0.04 0.04 0.03 -0.06 0.04 -0.02 0.07 -0.03 20 1 -0.40 -0.13 -0.05 -0.09 -0.04 0.00 -0.01 0.03 -0.02 21 1 0.02 0.02 0.00 -0.07 -0.05 -0.04 0.10 0.11 0.07 22 1 -0.01 -0.01 -0.01 0.01 -0.02 0.03 -0.01 0.02 -0.05 23 1 0.03 0.06 0.02 0.00 0.01 0.01 0.01 0.00 0.00 24 1 -0.04 0.03 -0.01 -0.03 0.00 -0.05 0.00 0.00 0.02 25 1 0.08 0.02 0.00 -0.21 0.00 0.08 -0.10 0.00 0.06 26 1 -0.01 0.02 0.01 0.00 -0.01 -0.01 0.00 -0.01 0.00 27 1 0.00 0.00 0.00 0.00 0.01 0.01 0.02 0.02 -0.01 28 1 0.11 -0.04 -0.04 -0.19 0.11 0.15 -0.02 0.05 0.11 29 1 0.26 0.08 -0.07 0.04 0.09 -0.10 -0.03 -0.13 0.10 30 1 0.16 -0.05 0.08 -0.36 0.05 0.02 0.15 0.10 0.10 67 68 69 A A A Frequencies -- 2660.7165 2663.5982 2665.2280 Red. masses -- 1.0789 1.0787 1.0792 Frc consts -- 4.5001 4.5090 4.5168 IR Inten -- 12.1694 2.4795 15.8563 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.03 0.05 0.00 0.00 0.00 -0.01 0.01 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 -0.01 0.00 0.00 0.00 -0.02 0.02 -0.06 5 6 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.01 0.04 6 6 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.47 -0.10 -0.42 -0.01 0.00 -0.01 0.11 0.02 0.09 8 1 0.03 0.02 0.06 -0.02 -0.01 -0.04 0.27 0.15 0.49 9 1 0.03 -0.05 -0.05 -0.01 0.02 0.02 0.16 -0.22 -0.25 10 1 0.26 0.07 -0.09 0.00 0.00 0.00 0.02 0.01 -0.01 11 6 0.00 0.00 0.00 -0.03 0.01 0.01 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.04 -0.03 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 -0.01 0.03 0.03 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.01 -0.01 -0.02 0.00 0.00 0.00 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 1 0.00 0.00 0.00 0.16 -0.29 -0.01 0.01 -0.02 0.00 18 1 0.00 0.00 -0.01 -0.29 0.21 0.32 -0.01 0.01 0.02 19 1 0.00 0.00 0.00 -0.16 -0.22 -0.19 -0.02 -0.03 -0.02 20 1 0.00 0.00 0.00 -0.06 0.20 0.08 -0.01 0.03 0.01 21 1 0.00 0.00 0.00 -0.10 -0.06 0.17 -0.01 -0.01 0.02 22 1 0.00 0.00 0.00 0.32 -0.17 -0.21 0.03 -0.02 -0.02 23 1 0.00 0.00 0.00 -0.26 0.18 -0.24 -0.01 0.01 -0.01 24 1 0.00 0.00 0.00 0.27 0.08 -0.16 0.02 0.01 -0.01 25 1 -0.08 0.55 -0.19 0.00 0.01 0.00 0.02 -0.13 0.05 26 1 0.19 -0.07 0.31 0.00 0.00 0.00 0.03 -0.01 0.05 27 1 -0.07 0.02 -0.10 0.02 -0.01 0.02 -0.26 0.08 -0.35 28 1 0.00 -0.05 0.03 0.00 0.04 -0.02 -0.02 -0.46 0.25 29 1 0.00 0.00 0.00 -0.03 0.02 0.04 0.00 0.00 0.00 30 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 70 71 72 A A A Frequencies -- 2670.4287 2678.0972 2684.6788 Red. masses -- 1.0821 1.0861 1.0886 Frc consts -- 4.5465 4.5898 4.6229 IR Inten -- 5.2460 12.2066 20.2229 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.02 -0.02 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.01 -0.02 0.03 0.00 0.00 0.01 5 6 0.00 0.00 0.00 0.00 0.01 0.04 0.00 0.00 0.01 6 6 0.00 0.00 0.00 -0.05 0.00 -0.02 0.01 0.00 0.00 7 1 -0.01 0.00 -0.01 0.17 0.04 0.16 -0.02 0.00 -0.02 8 1 0.00 0.00 -0.01 -0.15 -0.08 -0.27 -0.02 -0.01 -0.04 9 1 -0.01 0.01 0.01 0.12 -0.17 -0.19 0.05 -0.07 -0.08 10 1 -0.01 0.00 0.00 0.41 0.11 -0.14 -0.08 -0.02 0.02 11 6 0.04 -0.02 -0.02 0.00 0.00 0.00 0.04 -0.02 -0.02 12 6 -0.02 0.02 0.00 0.00 0.00 0.00 0.03 -0.02 0.00 13 6 -0.01 0.03 0.03 0.00 0.00 0.00 -0.01 0.01 0.02 14 6 0.02 -0.02 -0.03 0.00 0.00 0.00 -0.02 0.02 0.04 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 1 -0.18 0.33 0.01 0.00 0.00 0.00 -0.18 0.35 0.01 18 1 0.14 -0.10 -0.16 0.01 -0.01 -0.01 -0.20 0.15 0.23 19 1 -0.18 -0.25 -0.22 0.00 0.00 0.00 -0.08 -0.12 -0.10 20 1 -0.11 0.35 0.13 0.00 0.01 0.00 0.11 -0.34 -0.12 21 1 -0.19 -0.10 0.32 -0.01 0.00 0.01 0.20 0.11 -0.34 22 1 0.30 -0.15 -0.19 0.00 0.00 0.00 0.16 -0.09 -0.10 23 1 0.17 -0.11 0.15 0.01 -0.01 0.01 -0.21 0.14 -0.19 24 1 -0.31 -0.10 0.19 0.00 0.00 0.00 -0.36 -0.11 0.22 25 1 0.00 0.01 0.00 0.04 -0.28 0.10 -0.01 0.04 -0.01 26 1 -0.01 0.00 -0.01 0.25 -0.08 0.41 -0.03 0.01 -0.06 27 1 0.01 0.00 0.01 -0.20 0.06 -0.26 -0.06 0.02 -0.08 28 1 0.00 0.01 0.00 0.01 0.30 -0.17 0.00 0.06 -0.03 29 1 0.04 -0.02 -0.05 0.00 0.00 0.00 0.05 -0.03 -0.06 30 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.01 73 74 75 A A A Frequencies -- 2686.2358 2690.6663 2734.0176 Red. masses -- 1.0896 1.0921 1.0693 Frc consts -- 4.6325 4.6582 4.7092 IR Inten -- 53.8501 76.3504 70.3255 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.03 0.06 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.02 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.05 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.09 0.02 0.08 0.01 0.00 0.00 0.13 0.02 0.12 8 1 0.11 0.06 0.20 0.01 0.00 0.01 0.00 0.00 -0.01 9 1 -0.21 0.30 0.35 -0.01 0.02 0.02 0.00 0.00 0.00 10 1 0.41 0.11 -0.13 0.04 0.01 -0.01 -0.02 0.00 0.00 11 6 0.01 0.00 0.00 0.03 -0.01 -0.01 0.00 -0.01 0.00 12 6 0.00 0.00 0.00 0.04 -0.03 0.00 0.00 0.00 0.01 13 6 0.00 0.01 0.01 0.01 -0.04 -0.03 0.00 0.00 0.00 14 6 -0.01 0.01 0.01 0.02 -0.02 -0.04 0.00 0.00 0.00 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 0.01 -0.01 -0.01 17 1 -0.03 0.06 0.00 -0.11 0.21 0.00 -0.06 0.09 0.01 18 1 -0.03 0.02 0.03 -0.19 0.13 0.22 0.05 -0.03 -0.04 19 1 -0.03 -0.05 -0.04 0.21 0.30 0.26 -0.01 -0.01 -0.01 20 1 0.03 -0.09 -0.03 -0.10 0.30 0.11 0.00 -0.01 0.00 21 1 0.06 0.03 -0.10 -0.19 -0.10 0.33 0.00 0.00 0.00 22 1 0.06 -0.03 -0.04 -0.28 0.14 0.17 0.00 0.00 0.00 23 1 -0.03 0.02 -0.03 -0.27 0.18 -0.24 -0.07 0.04 -0.05 24 1 -0.06 -0.02 0.04 -0.23 -0.07 0.14 0.05 0.01 -0.03 25 1 0.03 -0.18 0.07 0.00 -0.01 0.01 -0.04 0.19 -0.08 26 1 0.18 -0.06 0.29 0.01 -0.01 0.02 0.02 -0.01 0.03 27 1 0.24 -0.08 0.32 0.01 0.00 0.02 0.01 0.00 0.01 28 1 -0.01 -0.26 0.14 0.00 -0.03 0.01 0.00 0.00 0.00 29 1 0.00 0.00 -0.01 0.04 -0.03 -0.06 -0.11 0.07 0.14 30 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.22 -0.43 -0.78 76 77 78 A A A Frequencies -- 2735.6559 2739.8748 2741.4238 Red. masses -- 1.0486 1.0453 1.0483 Frc consts -- 4.6238 4.6234 4.6419 IR Inten -- 87.2712 20.1804 50.1582 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.05 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 -0.05 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 6 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.49 0.07 0.45 -0.02 0.00 -0.02 -0.04 -0.01 -0.03 8 1 0.03 0.01 0.06 -0.07 -0.03 -0.13 0.28 0.11 0.53 9 1 -0.02 0.03 0.03 0.02 -0.03 -0.04 -0.04 0.06 0.08 10 1 0.11 0.03 -0.03 0.02 0.00 0.00 0.02 0.01 -0.01 11 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 12 6 0.00 0.00 -0.01 -0.01 0.00 -0.05 0.00 0.00 0.00 13 6 0.00 0.00 0.00 -0.03 -0.01 -0.01 -0.02 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 -0.01 -0.01 17 1 0.03 -0.06 0.00 -0.03 0.06 0.00 -0.06 0.10 0.01 18 1 -0.04 0.03 0.04 -0.35 0.25 0.34 0.02 -0.01 -0.02 19 1 0.01 0.01 0.01 0.17 0.28 0.24 0.11 0.19 0.17 20 1 0.00 0.01 0.00 0.01 -0.03 -0.01 0.01 -0.02 -0.01 21 1 0.00 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.23 -0.14 -0.17 0.20 -0.12 -0.14 23 1 0.05 -0.03 0.04 0.42 -0.28 0.33 0.00 0.00 0.00 24 1 -0.03 -0.01 0.02 0.03 0.01 -0.02 0.08 0.02 -0.04 25 1 -0.13 0.60 -0.25 0.00 -0.02 0.01 0.01 -0.04 0.02 26 1 -0.02 0.00 -0.02 -0.01 0.00 -0.01 -0.02 0.00 -0.03 27 1 -0.02 0.00 -0.03 0.02 0.00 0.03 -0.02 0.00 -0.03 28 1 0.00 0.06 -0.04 0.00 -0.14 0.09 0.01 0.53 -0.34 29 1 0.08 -0.06 -0.11 -0.01 0.01 0.02 -0.10 0.07 0.14 30 1 -0.05 0.10 0.18 0.02 -0.05 -0.09 -0.01 0.02 0.02 79 80 81 A A A Frequencies -- 2742.0208 2743.3174 2745.4310 Red. masses -- 1.0511 1.0454 1.0537 Frc consts -- 4.6561 4.6352 4.6793 IR Inten -- 10.5134 46.7410 69.3475 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 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 0.02 0.01 -0.01 0.00 0.00 0.00 0.01 0.00 5 6 0.00 0.00 0.00 -0.03 0.02 0.00 -0.01 0.01 0.00 6 6 0.00 0.00 -0.01 -0.02 -0.01 0.04 0.00 0.00 0.00 7 1 0.05 0.01 0.04 -0.04 -0.01 -0.03 0.05 0.01 0.04 8 1 -0.12 -0.05 -0.22 0.02 0.01 0.04 -0.03 -0.01 -0.06 9 1 0.00 0.00 0.00 0.19 -0.29 -0.36 0.04 -0.07 -0.08 10 1 -0.06 -0.02 0.02 0.52 0.13 -0.13 0.08 0.02 -0.02 11 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.04 0.01 12 6 -0.01 0.00 0.03 0.00 0.00 0.01 0.00 -0.01 -0.01 13 6 -0.04 -0.01 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 14 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.02 -0.02 -0.02 17 1 -0.03 0.04 0.00 0.05 -0.08 0.00 -0.29 0.48 0.03 18 1 0.26 -0.18 -0.25 0.05 -0.04 -0.05 -0.05 0.04 0.05 19 1 0.20 0.33 0.29 0.02 0.04 0.03 -0.06 -0.10 -0.09 20 1 -0.01 0.04 0.02 0.00 0.00 0.00 -0.08 0.21 0.09 21 1 0.04 0.02 -0.08 0.00 0.00 0.00 0.10 0.04 -0.17 22 1 0.39 -0.23 -0.28 0.05 -0.03 -0.04 -0.13 0.08 0.09 23 1 -0.24 0.16 -0.18 -0.05 0.03 -0.04 0.01 -0.01 0.01 24 1 0.05 0.01 -0.03 -0.06 -0.01 0.03 0.38 0.08 -0.22 25 1 -0.01 0.05 -0.02 0.00 -0.01 0.01 -0.01 0.06 -0.02 26 1 0.04 -0.01 0.05 -0.27 0.07 -0.38 -0.04 0.01 -0.05 27 1 -0.01 0.00 -0.01 0.23 -0.06 0.34 0.05 -0.01 0.08 28 1 0.00 -0.22 0.14 0.00 0.01 -0.01 0.00 -0.06 0.04 29 1 -0.07 0.05 0.10 0.05 -0.03 -0.07 -0.25 0.18 0.35 30 1 -0.03 0.06 0.11 0.01 -0.02 -0.05 -0.05 0.10 0.17 82 83 84 A A A Frequencies -- 2747.4381 2748.9613 2751.8105 Red. masses -- 1.0542 1.0483 1.0656 Frc consts -- 4.6885 4.6673 4.7540 IR Inten -- 29.2509 15.9791 65.0862 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.03 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 -0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.06 -0.01 -0.05 -0.02 0.00 -0.02 0.03 0.00 0.03 8 1 -0.06 -0.03 -0.11 0.02 0.01 0.04 -0.01 -0.01 -0.03 9 1 -0.18 0.27 0.35 -0.01 0.02 0.02 0.01 -0.01 -0.02 10 1 0.40 0.10 -0.10 -0.03 -0.01 0.01 0.02 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.02 -0.01 0.02 0.03 -0.02 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 -0.01 -0.05 0.02 0.00 0.01 0.00 15 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.02 -0.05 17 1 -0.01 0.02 0.00 0.13 -0.21 -0.01 0.17 -0.28 -0.02 18 1 0.01 -0.01 -0.01 -0.03 0.02 0.03 -0.03 0.02 0.03 19 1 0.00 0.00 0.00 0.02 0.03 0.02 -0.02 -0.03 -0.03 20 1 0.00 0.01 0.00 -0.21 0.58 0.26 0.03 -0.09 -0.04 21 1 0.01 0.00 -0.01 0.32 0.13 -0.54 -0.06 -0.02 0.10 22 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.04 0.02 0.03 23 1 -0.01 0.00 -0.01 0.04 -0.02 0.03 0.03 -0.02 0.02 24 1 0.01 0.00 -0.01 -0.20 -0.04 0.12 -0.38 -0.09 0.22 25 1 0.00 -0.02 0.01 0.00 -0.02 0.01 -0.01 0.04 -0.02 26 1 -0.29 0.08 -0.41 0.01 0.00 0.02 0.00 0.00 -0.01 27 1 -0.30 0.09 -0.45 -0.01 0.00 -0.01 0.01 0.00 0.02 28 1 0.00 -0.05 0.03 0.00 0.05 -0.03 0.00 -0.03 0.02 29 1 -0.02 0.02 0.03 0.02 -0.01 -0.02 -0.42 0.30 0.60 30 1 0.01 -0.02 -0.04 0.02 -0.04 -0.07 -0.03 0.06 0.10 ------------------- - 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 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 1 and mass 1.00783 Atom 29 has atomic number 1 and mass 1.00783 Atom 30 has atomic number 1 and mass 1.00783 Molecular mass: 162.14085 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1041.072912707.834903027.63308 X 1.00000 0.00234 -0.00051 Y -0.00233 0.99997 0.00707 Z 0.00052 -0.00706 0.99997 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.08320 0.03199 0.02861 Rotational constants (GHZ): 1.73354 0.66649 0.59609 1 imaginary frequencies ignored. Zero-point vibrational energy 661248.6 (Joules/Mol) 158.04221 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 76.59 121.11 143.40 230.74 272.16 (Kelvin) 310.45 360.55 457.60 542.21 599.77 647.91 681.45 731.23 785.77 846.71 956.30 1048.69 1121.07 1164.77 1188.50 1210.61 1274.69 1307.34 1325.18 1338.44 1345.57 1382.95 1469.15 1486.17 1492.55 1521.29 1549.52 1574.57 1588.93 1594.78 1613.35 1648.43 1656.55 1670.49 1677.87 1690.19 1701.25 1727.71 1744.61 1769.21 1778.87 1788.92 1806.71 1813.62 1823.21 1836.60 1843.93 1849.35 1852.31 1854.31 1860.03 1871.28 1882.54 1895.86 1914.34 1928.15 1946.69 2051.98 2196.95 2360.78 3828.17 3832.32 3834.66 3842.15 3853.18 3862.65 3864.89 3871.26 3933.64 3935.99 3942.06 3944.29 3945.15 3947.02 3950.06 3952.95 3955.14 3959.24 Zero-point correction= 0.251856 (Hartree/Particle) Thermal correction to Energy= 0.262807 Thermal correction to Enthalpy= 0.263751 Thermal correction to Gibbs Free Energy= 0.215133 Sum of electronic and zero-point Energies= 0.342222 Sum of electronic and thermal Energies= 0.353173 Sum of electronic and thermal Enthalpies= 0.354117 Sum of electronic and thermal Free Energies= 0.305498 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 164.914 44.429 102.326 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.159 Rotational 0.889 2.981 30.524 Vibrational 163.136 38.467 30.644 Vibration 1 0.596 1.976 4.693 Vibration 2 0.601 1.960 3.791 Vibration 3 0.604 1.949 3.461 Vibration 4 0.622 1.891 2.545 Vibration 5 0.633 1.855 2.236 Vibration 6 0.645 1.817 1.994 Vibration 7 0.663 1.762 1.726 Vibration 8 0.704 1.639 1.320 Vibration 9 0.747 1.519 1.052 Vibration 10 0.780 1.434 0.903 Vibration 11 0.809 1.360 0.795 Vibration 12 0.830 1.309 0.727 Vibration 13 0.863 1.232 0.638 Vibration 14 0.901 1.148 0.552 Vibration 15 0.946 1.056 0.470 Q Log10(Q) Ln(Q) Total Bot 0.111189D-98 -98.953938 -227.849862 Total V=0 0.779233D+17 16.891667 38.894501 Vib (Bot) 0.131014-112 -112.882681 -259.921979 Vib (Bot) 1 0.388201D+01 0.589057 1.356353 Vib (Bot) 2 0.244488D+01 0.388258 0.893997 Vib (Bot) 3 0.205922D+01 0.313703 0.722328 Vib (Bot) 4 0.126043D+01 0.100519 0.231454 Vib (Bot) 5 0.105835D+01 0.024631 0.056715 Vib (Bot) 6 0.918337D+00 -0.036998 -0.085191 Vib (Bot) 7 0.778618D+00 -0.108676 -0.250235 Vib (Bot) 8 0.591733D+00 -0.227874 -0.524700 Vib (Bot) 9 0.480827D+00 -0.318011 -0.732247 Vib (Bot) 10 0.422224D+00 -0.374457 -0.862220 Vib (Bot) 11 0.380716D+00 -0.419399 -0.965703 Vib (Bot) 12 0.355037D+00 -0.449726 -1.035532 Vib (Bot) 13 0.321014D+00 -0.493477 -1.136272 Vib (Bot) 14 0.288414D+00 -0.539984 -1.243359 Vib (Bot) 15 0.256730D+00 -0.590523 -1.359729 Vib (V=0) 0.918171D+03 2.962924 6.822384 Vib (V=0) 1 0.441408D+01 0.644840 1.484799 Vib (V=0) 2 0.299549D+01 0.476467 1.097107 Vib (V=0) 3 0.261906D+01 0.418145 0.962814 Vib (V=0) 4 0.185598D+01 0.268574 0.618414 Vib (V=0) 5 0.167052D+01 0.222851 0.513134 Vib (V=0) 6 0.154563D+01 0.189106 0.435432 Vib (V=0) 7 0.142534D+01 0.153917 0.354407 Vib (V=0) 8 0.127469D+01 0.105405 0.242705 Vib (V=0) 9 0.119368D+01 0.076889 0.177043 Vib (V=0) 10 0.115443D+01 0.062366 0.143603 Vib (V=0) 11 0.112845D+01 0.052481 0.120841 Vib (V=0) 12 0.111323D+01 0.046585 0.107266 Vib (V=0) 13 0.109418D+01 0.039089 0.090005 Vib (V=0) 14 0.107722D+01 0.032304 0.074383 Vib (V=0) 15 0.106206D+01 0.026149 0.060210 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.811510D+08 7.909294 18.211822 Rotational 0.104580D+07 6.019450 13.860295 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002589 -0.000002572 0.000000364 2 6 0.000008080 0.000023796 -0.000006710 3 6 0.000011678 -0.000011768 -0.000011030 4 6 0.000002115 -0.000001876 0.000001380 5 6 0.000001063 -0.000003360 0.000004360 6 6 -0.000008152 0.000002754 0.000000663 7 1 -0.000000001 -0.000001000 0.000001346 8 1 -0.000001883 0.000000174 -0.000000505 9 1 0.000001499 0.000001004 0.000000259 10 1 0.000000181 -0.000000848 -0.000000954 11 6 0.000005473 -0.000005799 0.000001055 12 6 -0.000000993 0.000000168 -0.000002719 13 6 -0.000000291 0.000000931 0.000000102 14 6 0.000003398 0.000000519 -0.000000511 15 6 -0.000010875 -0.000004054 0.000009445 16 6 -0.000004746 0.000007989 0.000001412 17 1 -0.000000148 -0.000000135 -0.000000429 18 1 0.000000093 -0.000000117 -0.000000303 19 1 -0.000000319 0.000000453 0.000000510 20 1 0.000000551 0.000000147 0.000000686 21 1 -0.000000806 0.000000221 -0.000000174 22 1 0.000000154 -0.000000817 0.000000138 23 1 -0.000000442 -0.000000058 0.000000133 24 1 -0.000003544 0.000000120 0.000000763 25 1 0.000003054 0.000002401 0.000000528 26 1 -0.000000674 0.000000427 0.000000885 27 1 -0.000000705 -0.000001237 0.000001058 28 1 0.000000628 0.000001231 -0.000001080 29 1 -0.000002127 -0.000002863 -0.000001834 30 1 0.000000328 -0.000005831 0.000001160 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023796 RMS 0.000004350 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000009551 RMS 0.000001643 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 --- -0.04325 0.00088 0.00115 0.00186 0.00283 Eigenvalues --- 0.00643 0.00831 0.01033 0.01171 0.01412 Eigenvalues --- 0.01671 0.01838 0.02170 0.02293 0.02866 Eigenvalues --- 0.02938 0.03013 0.03042 0.03062 0.03075 Eigenvalues --- 0.03113 0.03170 0.03375 0.03466 0.03611 Eigenvalues --- 0.03897 0.04074 0.04227 0.04566 0.05060 Eigenvalues --- 0.05643 0.05665 0.05851 0.06031 0.06459 Eigenvalues --- 0.06537 0.06656 0.06828 0.06927 0.07030 Eigenvalues --- 0.07271 0.07417 0.07645 0.08576 0.09152 Eigenvalues --- 0.09274 0.09460 0.09698 0.11032 0.13565 Eigenvalues --- 0.15036 0.15681 0.17006 0.23602 0.24050 Eigenvalues --- 0.24279 0.24549 0.25244 0.25363 0.25388 Eigenvalues --- 0.25391 0.25435 0.25450 0.25479 0.25547 Eigenvalues --- 0.26094 0.26101 0.26460 0.26584 0.27422 Eigenvalues --- 0.27529 0.29669 0.30534 0.31057 0.32275 Eigenvalues --- 0.32789 0.33426 0.35642 0.36040 0.38090 Eigenvalues --- 0.39943 0.41871 0.46009 0.50821 Eigenvectors required to have negative eigenvalues: R6 D24 D105 D23 A8 1 0.67962 0.21100 0.16855 0.16115 0.14589 A63 A59 A62 D108 R5 1 0.14357 0.13774 -0.13614 0.13515 -0.13069 Angle between quadratic step and forces= 72.04 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00012478 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82824 0.00000 0.00000 0.00000 0.00000 2.82825 R2 2.90784 -0.00001 0.00000 0.00000 0.00000 2.90783 R3 2.09793 0.00000 0.00000 0.00000 0.00000 2.09793 R4 2.09718 0.00000 0.00000 -0.00002 -0.00002 2.09716 R5 2.65188 -0.00001 0.00000 -0.00001 -0.00001 2.65187 R6 4.36483 0.00001 0.00000 -0.00007 -0.00007 4.36476 R7 2.05221 0.00000 0.00000 0.00001 0.00001 2.05222 R8 2.82251 0.00000 0.00000 0.00000 0.00000 2.82251 R9 2.63430 0.00001 0.00000 0.00001 0.00001 2.63432 R10 2.90709 0.00000 0.00000 0.00000 0.00000 2.90709 R11 2.09669 0.00000 0.00000 0.00000 0.00000 2.09670 R12 2.09443 0.00000 0.00000 0.00000 0.00000 2.09443 R13 2.90281 0.00000 0.00000 0.00000 0.00000 2.90280 R14 2.08742 0.00000 0.00000 0.00000 0.00000 2.08742 R15 2.09196 0.00000 0.00000 0.00000 0.00000 2.09197 R16 2.08742 0.00000 0.00000 0.00000 0.00000 2.08742 R17 2.09208 0.00000 0.00000 0.00000 0.00000 2.09208 R18 2.95890 0.00000 0.00000 0.00001 0.00001 2.95891 R19 2.82811 0.00000 0.00000 0.00001 0.00001 2.82812 R20 2.08548 0.00000 0.00000 0.00000 0.00000 2.08548 R21 2.08656 0.00000 0.00000 -0.00002 -0.00002 2.08655 R22 2.92978 0.00000 0.00000 0.00000 0.00000 2.92979 R23 2.09011 0.00000 0.00000 0.00000 0.00000 2.09011 R24 2.08465 0.00000 0.00000 0.00000 0.00000 2.08465 R25 2.95316 0.00000 0.00000 0.00000 0.00000 2.95316 R26 2.08521 0.00000 0.00000 0.00000 0.00000 2.08521 R27 2.08968 0.00000 0.00000 0.00000 0.00000 2.08968 R28 2.80059 0.00000 0.00000 0.00000 0.00000 2.80058 R29 2.08705 0.00000 0.00000 0.00000 0.00000 2.08705 R30 2.08798 0.00000 0.00000 0.00000 0.00000 2.08798 R31 2.70934 0.00000 0.00000 0.00000 0.00000 2.70934 R32 2.04137 0.00000 0.00000 0.00000 0.00000 2.04137 A1 1.96554 0.00000 0.00000 -0.00007 -0.00007 1.96547 A2 1.91154 0.00000 0.00000 0.00001 0.00001 1.91156 A3 1.90792 0.00000 0.00000 0.00003 0.00003 1.90795 A4 1.91440 0.00000 0.00000 0.00003 0.00003 1.91443 A5 1.91623 0.00000 0.00000 0.00001 0.00001 1.91624 A6 1.84427 0.00000 0.00000 -0.00002 -0.00002 1.84425 A7 2.10351 0.00000 0.00000 0.00000 0.00000 2.10351 A8 2.43016 0.00000 0.00000 -0.00012 -0.00012 2.43004 A9 2.01100 0.00000 0.00000 -0.00003 -0.00003 2.01097 A10 1.23571 0.00000 0.00000 0.00002 0.00002 1.23573 A11 2.14972 0.00000 0.00000 0.00005 0.00005 2.14977 A12 1.30510 0.00000 0.00000 0.00004 0.00004 1.30514 A13 2.16122 0.00000 0.00000 -0.00002 -0.00002 2.16120 A14 1.88581 0.00000 0.00000 -0.00003 -0.00003 1.88578 A15 2.22791 0.00000 0.00000 0.00006 0.00006 2.22797 A16 1.94635 0.00000 0.00000 -0.00005 -0.00005 1.94630 A17 1.90934 0.00000 0.00000 0.00000 0.00000 1.90934 A18 1.91457 0.00000 0.00000 0.00003 0.00003 1.91460 A19 1.91950 0.00000 0.00000 0.00002 0.00002 1.91952 A20 1.92259 0.00000 0.00000 0.00001 0.00001 1.92260 A21 1.84896 0.00000 0.00000 -0.00001 -0.00001 1.84896 A22 1.93750 0.00000 0.00000 -0.00006 -0.00006 1.93744 A23 1.91935 0.00000 0.00000 0.00002 0.00002 1.91937 A24 1.91384 0.00000 0.00000 0.00000 0.00000 1.91384 A25 1.92378 0.00000 0.00000 0.00004 0.00004 1.92382 A26 1.91196 0.00000 0.00000 0.00000 0.00000 1.91196 A27 1.85564 0.00000 0.00000 0.00000 0.00000 1.85564 A28 1.93938 0.00000 0.00000 -0.00007 -0.00007 1.93931 A29 1.91915 0.00000 0.00000 0.00002 0.00002 1.91918 A30 1.91266 0.00000 0.00000 0.00001 0.00001 1.91267 A31 1.92349 0.00000 0.00000 0.00003 0.00003 1.92352 A32 1.91057 0.00000 0.00000 0.00001 0.00001 1.91058 A33 1.85676 0.00000 0.00000 0.00000 0.00000 1.85676 A34 1.84998 0.00000 0.00000 0.00000 0.00000 1.84998 A35 1.93186 0.00000 0.00000 -0.00001 -0.00001 1.93184 A36 1.90704 0.00000 0.00000 0.00000 0.00000 1.90704 A37 1.93552 0.00000 0.00000 -0.00001 -0.00001 1.93551 A38 1.98308 0.00000 0.00000 0.00003 0.00003 1.98310 A39 1.85733 0.00000 0.00000 -0.00001 -0.00001 1.85732 A40 2.01444 0.00000 0.00000 -0.00001 -0.00001 2.01443 A41 1.88403 0.00000 0.00000 0.00000 0.00000 1.88403 A42 1.90384 0.00000 0.00000 0.00000 0.00000 1.90384 A43 1.89148 0.00000 0.00000 0.00001 0.00001 1.89148 A44 1.89951 0.00000 0.00000 0.00000 0.00000 1.89951 A45 1.86494 0.00000 0.00000 0.00000 0.00000 1.86495 A46 2.00291 0.00000 0.00000 0.00000 0.00000 2.00291 A47 1.90067 0.00000 0.00000 0.00001 0.00001 1.90068 A48 1.89600 0.00000 0.00000 -0.00001 -0.00001 1.89599 A49 1.90561 0.00000 0.00000 0.00000 0.00000 1.90561 A50 1.89133 0.00000 0.00000 0.00000 0.00000 1.89132 A51 1.86226 0.00000 0.00000 0.00000 0.00000 1.86227 A52 1.83711 0.00000 0.00000 -0.00001 -0.00001 1.83710 A53 1.93641 0.00000 0.00000 0.00001 0.00001 1.93642 A54 1.92025 0.00000 0.00000 -0.00001 -0.00001 1.92024 A55 1.94167 0.00000 0.00000 0.00000 0.00000 1.94167 A56 1.96910 0.00000 0.00000 0.00001 0.00001 1.96911 A57 1.86076 0.00000 0.00000 0.00000 0.00000 1.86076 A58 2.33892 0.00000 0.00000 -0.00004 -0.00004 2.33889 A59 1.86880 0.00000 0.00000 -0.00001 -0.00001 1.86879 A60 2.01434 0.00000 0.00000 0.00002 0.00002 2.01436 A61 1.80219 0.00000 0.00000 -0.00001 -0.00001 1.80218 A62 1.22164 0.00000 0.00000 0.00001 0.00001 1.22164 A63 2.16791 0.00000 0.00000 0.00002 0.00002 2.16793 A64 1.94713 0.00000 0.00000 0.00002 0.00002 1.94715 A65 2.04679 0.00000 0.00000 -0.00004 -0.00004 2.04675 A66 2.11470 0.00000 0.00000 0.00003 0.00003 2.11474 D1 -0.01494 0.00000 0.00000 0.00004 0.00004 -0.01489 D2 1.65528 0.00000 0.00000 -0.00001 -0.00001 1.65527 D3 -2.95505 0.00000 0.00000 -0.00005 -0.00005 -2.95510 D4 2.12029 0.00000 0.00000 0.00004 0.00004 2.12033 D5 -2.49268 0.00000 0.00000 -0.00001 -0.00001 -2.49269 D6 -0.81983 0.00000 0.00000 -0.00005 -0.00005 -0.81988 D7 -2.14990 0.00000 0.00000 0.00005 0.00005 -2.14986 D8 -0.47969 0.00000 0.00000 0.00000 0.00000 -0.47969 D9 1.19317 0.00000 0.00000 -0.00004 -0.00004 1.19312 D10 0.73125 0.00000 0.00000 0.00015 0.00015 0.73140 D11 2.86564 0.00000 0.00000 0.00016 0.00016 2.86580 D12 -1.38247 0.00000 0.00000 0.00018 0.00018 -1.38230 D13 -1.40237 0.00000 0.00000 0.00016 0.00016 -1.40220 D14 0.73202 0.00000 0.00000 0.00017 0.00017 0.73219 D15 2.76709 0.00000 0.00000 0.00019 0.00019 2.76728 D16 2.86153 0.00000 0.00000 0.00016 0.00016 2.86169 D17 -1.28727 0.00000 0.00000 0.00017 0.00017 -1.28710 D18 0.74780 0.00000 0.00000 0.00018 0.00018 0.74799 D19 -0.39002 0.00000 0.00000 -0.00018 -0.00018 -0.39020 D20 2.62312 0.00000 0.00000 -0.00011 -0.00011 2.62301 D21 -2.77294 0.00000 0.00000 -0.00005 -0.00005 -2.77299 D22 0.24020 0.00000 0.00000 0.00002 0.00002 0.24022 D23 2.53357 0.00000 0.00000 -0.00009 -0.00009 2.53347 D24 -0.73648 0.00000 0.00000 -0.00002 -0.00002 -0.73650 D25 -0.34781 0.00000 0.00000 0.00000 0.00000 -0.34781 D26 -2.24016 0.00000 0.00000 -0.00003 -0.00003 -2.24018 D27 2.04054 0.00000 0.00000 -0.00007 -0.00007 2.04047 D28 1.65611 0.00000 0.00000 0.00000 0.00000 1.65611 D29 -0.23624 0.00000 0.00000 -0.00002 -0.00002 -0.23626 D30 -2.23873 0.00000 0.00000 -0.00006 -0.00006 -2.23879 D31 -2.28761 0.00000 0.00000 0.00002 0.00002 -2.28760 D32 2.10322 0.00000 0.00000 -0.00001 -0.00001 2.10322 D33 0.10074 0.00000 0.00000 -0.00005 -0.00005 0.10069 D34 0.02340 0.00000 0.00000 0.00008 0.00008 0.02348 D35 2.15068 0.00000 0.00000 0.00008 0.00008 2.15076 D36 -2.11138 0.00000 0.00000 0.00008 0.00008 -2.11130 D37 -2.96375 0.00000 0.00000 0.00001 0.00001 -2.96374 D38 -0.83647 0.00000 0.00000 0.00000 0.00000 -0.83647 D39 1.18465 0.00000 0.00000 0.00001 0.00001 1.18466 D40 -3.12953 0.00000 0.00000 0.00005 0.00005 -3.12949 D41 -0.38832 0.00000 0.00000 -0.00003 -0.00003 -0.38834 D42 -0.12275 0.00000 0.00000 0.00011 0.00011 -0.12264 D43 2.61847 0.00000 0.00000 0.00004 0.00004 2.61851 D44 0.69950 0.00000 0.00000 0.00012 0.00012 0.69961 D45 2.83313 0.00000 0.00000 0.00014 0.00014 2.83327 D46 -1.41554 0.00000 0.00000 0.00016 0.00016 -1.41539 D47 -1.42190 0.00000 0.00000 0.00013 0.00013 -1.42176 D48 0.71173 0.00000 0.00000 0.00016 0.00016 0.71189 D49 2.74625 0.00000 0.00000 0.00017 0.00017 2.74642 D50 2.82966 0.00000 0.00000 0.00012 0.00012 2.82979 D51 -1.31989 0.00000 0.00000 0.00015 0.00015 -1.31975 D52 0.71462 0.00000 0.00000 0.00016 0.00016 0.71479 D53 -1.09427 0.00000 0.00000 -0.00026 -0.00026 -1.09453 D54 3.05704 0.00000 0.00000 -0.00026 -0.00026 3.05678 D55 1.02069 0.00000 0.00000 -0.00028 -0.00028 1.02040 D56 3.05786 0.00000 0.00000 -0.00027 -0.00027 3.05759 D57 0.92599 0.00000 0.00000 -0.00027 -0.00027 0.92572 D58 -1.11037 0.00000 0.00000 -0.00030 -0.00030 -1.11066 D59 1.02187 0.00000 0.00000 -0.00029 -0.00029 1.02158 D60 -1.11000 0.00000 0.00000 -0.00030 -0.00030 -1.11030 D61 3.13683 0.00000 0.00000 -0.00032 -0.00032 3.13651 D62 -0.29896 0.00000 0.00000 -0.00004 -0.00004 -0.29899 D63 1.81960 0.00000 0.00000 -0.00003 -0.00003 1.81957 D64 -2.44329 0.00000 0.00000 -0.00002 -0.00002 -2.44331 D65 1.80109 0.00000 0.00000 -0.00005 -0.00005 1.80104 D66 -2.36354 0.00000 0.00000 -0.00005 -0.00005 -2.36359 D67 -0.34325 0.00000 0.00000 -0.00004 -0.00004 -0.34329 D68 -2.44229 0.00000 0.00000 -0.00007 -0.00007 -2.44235 D69 -0.32373 0.00000 0.00000 -0.00006 -0.00006 -0.32379 D70 1.69657 0.00000 0.00000 -0.00006 -0.00006 1.69651 D71 -2.01670 0.00000 0.00000 0.00004 0.00004 -2.01667 D72 -0.73472 0.00000 0.00000 0.00004 0.00004 -0.73468 D73 1.81470 0.00000 0.00000 0.00007 0.00007 1.81477 D74 2.16883 0.00000 0.00000 0.00005 0.00005 2.16888 D75 -2.83238 0.00000 0.00000 0.00006 0.00006 -2.83232 D76 -0.28295 0.00000 0.00000 0.00008 0.00008 -0.28287 D77 0.07769 0.00000 0.00000 0.00005 0.00005 0.07774 D78 1.35967 0.00000 0.00000 0.00006 0.00006 1.35973 D79 -2.37409 0.00000 0.00000 0.00008 0.00008 -2.37401 D80 0.91836 0.00000 0.00000 0.00003 0.00003 0.91840 D81 3.06004 0.00000 0.00000 0.00005 0.00005 3.06008 D82 -1.20123 0.00000 0.00000 0.00005 0.00005 -1.20118 D83 -1.19618 0.00000 0.00000 0.00003 0.00003 -1.19614 D84 0.94550 0.00000 0.00000 0.00004 0.00004 0.94554 D85 2.96742 0.00000 0.00000 0.00004 0.00004 2.96747 D86 3.06499 0.00000 0.00000 0.00002 0.00002 3.06501 D87 -1.07652 0.00000 0.00000 0.00004 0.00004 -1.07648 D88 0.94540 0.00000 0.00000 0.00004 0.00004 0.94544 D89 -0.40187 0.00000 0.00000 -0.00003 -0.00003 -0.40190 D90 1.70027 0.00000 0.00000 -0.00003 -0.00003 1.70024 D91 -2.52808 0.00000 0.00000 -0.00003 -0.00003 -2.52812 D92 -2.54089 0.00000 0.00000 -0.00005 -0.00005 -2.54093 D93 -0.43875 0.00000 0.00000 -0.00005 -0.00005 -0.43879 D94 1.61608 0.00000 0.00000 -0.00005 -0.00005 1.61604 D95 1.72027 0.00000 0.00000 -0.00005 -0.00005 1.72022 D96 -2.46078 0.00000 0.00000 -0.00005 -0.00005 -2.46083 D97 -0.40595 0.00000 0.00000 -0.00005 -0.00005 -0.40600 D98 2.05180 0.00000 0.00000 -0.00006 -0.00006 2.05174 D99 -0.66459 0.00000 0.00000 0.00002 0.00002 -0.66457 D100 -0.04687 0.00000 0.00000 -0.00007 -0.00007 -0.04694 D101 -2.76326 0.00000 0.00000 0.00002 0.00002 -2.76325 D102 -2.13719 0.00000 0.00000 -0.00007 -0.00007 -2.13726 D103 1.42960 0.00000 0.00000 0.00001 0.00001 1.42961 D104 0.23492 0.00000 0.00000 0.00002 0.00002 0.23494 D105 -1.45471 0.00000 0.00000 0.00004 0.00004 -1.45468 D106 2.30534 0.00000 0.00000 0.00004 0.00004 2.30538 D107 3.06094 0.00000 0.00000 -0.00005 -0.00005 3.06089 D108 1.37131 0.00000 0.00000 -0.00003 -0.00003 1.37128 D109 -1.15182 0.00000 0.00000 -0.00003 -0.00003 -1.15185 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000772 0.001800 YES RMS Displacement 0.000125 0.001200 YES Predicted change in Energy=-4.392827D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4966 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5388 -DE/DX = 0.0 ! ! R3 R(1,7) 1.1102 -DE/DX = 0.0 ! ! R4 R(1,25) 1.1098 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4033 -DE/DX = 0.0 ! ! R6 R(2,16) 2.3098 -DE/DX = 0.0 ! ! R7 R(2,30) 1.086 -DE/DX = 0.0 ! ! R8 R(3,4) 1.4936 -DE/DX = 0.0 ! ! R9 R(3,15) 1.394 -DE/DX = 0.0 ! ! R10 R(4,5) 1.5384 -DE/DX = 0.0 ! ! R11 R(4,8) 1.1095 -DE/DX = 0.0 ! ! R12 R(4,28) 1.1083 -DE/DX = 0.0 ! ! R13 R(5,6) 1.5361 -DE/DX = 0.0 ! ! R14 R(5,9) 1.1046 -DE/DX = 0.0 ! ! R15 R(5,27) 1.107 -DE/DX = 0.0 ! ! R16 R(6,10) 1.1046 -DE/DX = 0.0 ! ! R17 R(6,26) 1.1071 -DE/DX = 0.0 ! ! R18 R(11,12) 1.5658 -DE/DX = 0.0 ! ! R19 R(11,16) 1.4966 -DE/DX = 0.0 ! ! R20 R(11,17) 1.1036 -DE/DX = 0.0 ! ! R21 R(11,24) 1.1042 -DE/DX = 0.0 ! ! R22 R(12,13) 1.5504 -DE/DX = 0.0 ! ! R23 R(12,18) 1.106 -DE/DX = 0.0 ! ! R24 R(12,23) 1.1031 -DE/DX = 0.0 ! ! R25 R(13,14) 1.5627 -DE/DX = 0.0 ! ! R26 R(13,19) 1.1034 -DE/DX = 0.0 ! ! R27 R(13,22) 1.1058 -DE/DX = 0.0 ! ! R28 R(14,15) 1.482 -DE/DX = 0.0 ! ! R29 R(14,20) 1.1044 -DE/DX = 0.0 ! ! R30 R(14,21) 1.1049 -DE/DX = 0.0 ! ! R31 R(15,16) 1.4337 -DE/DX = 0.0 ! ! R32 R(16,29) 1.0802 -DE/DX = 0.0 ! ! A1 A(2,1,6) 112.617 -DE/DX = 0.0 ! ! A2 A(2,1,7) 109.5234 -DE/DX = 0.0 ! ! A3 A(2,1,25) 109.3157 -DE/DX = 0.0 ! ! A4 A(6,1,7) 109.6873 -DE/DX = 0.0 ! ! A5 A(6,1,25) 109.7918 -DE/DX = 0.0 ! ! A6 A(7,1,25) 105.6688 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.5224 -DE/DX = 0.0 ! ! A8 A(1,2,16) 139.2378 -DE/DX = 0.0 ! ! A9 A(1,2,30) 115.2218 -DE/DX = 0.0 ! ! A10 A(3,2,16) 70.8008 -DE/DX = 0.0 ! ! A11 A(3,2,30) 123.17 -DE/DX = 0.0 ! ! A12 A(16,2,30) 74.7769 -DE/DX = 0.0 ! ! A13 A(2,3,4) 123.8286 -DE/DX = 0.0 ! ! A14 A(2,3,15) 108.049 -DE/DX = 0.0 ! ! A15 A(4,3,15) 127.65 -DE/DX = 0.0 ! ! A16 A(3,4,5) 111.5177 -DE/DX = 0.0 ! ! A17 A(3,4,8) 109.3972 -DE/DX = 0.0 ! ! A18 A(3,4,28) 109.6969 -DE/DX = 0.0 ! ! A19 A(5,4,8) 109.9794 -DE/DX = 0.0 ! ! A20 A(5,4,28) 110.1563 -DE/DX = 0.0 ! ! A21 A(8,4,28) 105.9378 -DE/DX = 0.0 ! ! A22 A(4,5,6) 111.0106 -DE/DX = 0.0 ! ! A23 A(4,5,9) 109.9706 -DE/DX = 0.0 ! ! A24 A(4,5,27) 109.655 -DE/DX = 0.0 ! ! A25 A(6,5,9) 110.2246 -DE/DX = 0.0 ! ! A26 A(6,5,27) 109.5474 -DE/DX = 0.0 ! ! A27 A(9,5,27) 106.3204 -DE/DX = 0.0 ! ! A28 A(1,6,5) 111.1181 -DE/DX = 0.0 ! ! A29 A(1,6,10) 109.9594 -DE/DX = 0.0 ! ! A30 A(1,6,26) 109.5876 -DE/DX = 0.0 ! ! A31 A(5,6,10) 110.2079 -DE/DX = 0.0 ! ! A32 A(5,6,26) 109.4674 -DE/DX = 0.0 ! ! A33 A(10,6,26) 106.3846 -DE/DX = 0.0 ! ! A34 A(12,11,16) 105.9959 -DE/DX = 0.0 ! ! A35 A(12,11,17) 110.6872 -DE/DX = 0.0 ! ! A36 A(12,11,24) 109.2655 -DE/DX = 0.0 ! ! A37 A(16,11,17) 110.8972 -DE/DX = 0.0 ! ! A38 A(16,11,24) 113.622 -DE/DX = 0.0 ! ! A39 A(17,11,24) 106.4171 -DE/DX = 0.0 ! ! A40 A(11,12,13) 115.419 -DE/DX = 0.0 ! ! A41 A(11,12,18) 107.947 -DE/DX = 0.0 ! ! A42 A(11,12,23) 109.082 -DE/DX = 0.0 ! ! A43 A(13,12,18) 108.3736 -DE/DX = 0.0 ! ! A44 A(13,12,23) 108.8338 -DE/DX = 0.0 ! ! A45 A(18,12,23) 106.8532 -DE/DX = 0.0 ! ! A46 A(12,13,14) 114.7582 -DE/DX = 0.0 ! ! A47 A(12,13,19) 108.9005 -DE/DX = 0.0 ! ! A48 A(12,13,22) 108.633 -DE/DX = 0.0 ! ! A49 A(14,13,19) 109.1832 -DE/DX = 0.0 ! ! A50 A(14,13,22) 108.3651 -DE/DX = 0.0 ! ! A51 A(19,13,22) 106.6998 -DE/DX = 0.0 ! ! A52 A(13,14,15) 105.2586 -DE/DX = 0.0 ! ! A53 A(13,14,20) 110.9479 -DE/DX = 0.0 ! ! A54 A(13,14,21) 110.0221 -DE/DX = 0.0 ! ! A55 A(15,14,20) 111.2495 -DE/DX = 0.0 ! ! A56 A(15,14,21) 112.8213 -DE/DX = 0.0 ! ! A57 A(20,14,21) 106.6139 -DE/DX = 0.0 ! ! A58 A(3,15,14) 134.0104 -DE/DX = 0.0 ! ! A59 A(3,15,16) 107.0743 -DE/DX = 0.0 ! ! A60 A(14,15,16) 115.4132 -DE/DX = 0.0 ! ! A61 A(2,16,11) 103.2581 -DE/DX = 0.0 ! ! A62 A(2,16,15) 69.9946 -DE/DX = 0.0 ! ! A63 A(2,16,29) 124.2119 -DE/DX = 0.0 ! ! A64 A(11,16,15) 111.5625 -DE/DX = 0.0 ! ! A65 A(11,16,29) 117.2725 -DE/DX = 0.0 ! ! A66 A(15,16,29) 121.1635 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.8558 -DE/DX = 0.0 ! ! D2 D(6,1,2,16) 94.8403 -DE/DX = 0.0 ! ! D3 D(6,1,2,30) -169.3121 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 121.4837 -DE/DX = 0.0 ! ! D5 D(7,1,2,16) -142.8201 -DE/DX = 0.0 ! ! D6 D(7,1,2,30) -46.9726 -DE/DX = 0.0 ! ! D7 D(25,1,2,3) -123.1803 -DE/DX = 0.0 ! ! D8 D(25,1,2,16) -27.4842 -DE/DX = 0.0 ! ! D9 D(25,1,2,30) 68.3633 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 41.8976 -DE/DX = 0.0 ! ! D11 D(2,1,6,10) 164.1891 -DE/DX = 0.0 ! ! D12 D(2,1,6,26) -79.21 -DE/DX = 0.0 ! ! D13 D(7,1,6,5) -80.3497 -DE/DX = 0.0 ! ! D14 D(7,1,6,10) 41.9419 -DE/DX = 0.0 ! ! D15 D(7,1,6,26) 158.5428 -DE/DX = 0.0 ! ! D16 D(25,1,6,5) 163.9535 -DE/DX = 0.0 ! ! D17 D(25,1,6,10) -73.755 -DE/DX = 0.0 ! ! D18 D(25,1,6,26) 42.8459 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) -22.3467 -DE/DX = 0.0 ! ! D20 D(1,2,3,15) 150.2936 -DE/DX = 0.0 ! ! D21 D(16,2,3,4) -158.8779 -DE/DX = 0.0 ! ! D22 D(16,2,3,15) 13.7625 -DE/DX = 0.0 ! ! D23 D(30,2,3,4) 145.1627 -DE/DX = 0.0 ! ! D24 D(30,2,3,15) -42.197 -DE/DX = 0.0 ! ! D25 D(1,2,16,11) -19.9278 -DE/DX = 0.0 ! ! D26 D(1,2,16,15) -128.3515 -DE/DX = 0.0 ! ! D27 D(1,2,16,29) 116.9144 -DE/DX = 0.0 ! ! D28 D(3,2,16,11) 94.8882 -DE/DX = 0.0 ! ! D29 D(3,2,16,15) -13.5355 -DE/DX = 0.0 ! ! D30 D(3,2,16,29) -128.2696 -DE/DX = 0.0 ! ! D31 D(30,2,16,11) -131.0705 -DE/DX = 0.0 ! ! D32 D(30,2,16,15) 120.5058 -DE/DX = 0.0 ! ! D33 D(30,2,16,29) 5.7717 -DE/DX = 0.0 ! ! D34 D(2,3,4,5) 1.3408 -DE/DX = 0.0 ! ! D35 D(2,3,4,8) 123.225 -DE/DX = 0.0 ! ! D36 D(2,3,4,28) -120.9733 -DE/DX = 0.0 ! ! D37 D(15,3,4,5) -169.8104 -DE/DX = 0.0 ! ! D38 D(15,3,4,8) -47.9262 -DE/DX = 0.0 ! ! D39 D(15,3,4,28) 67.8755 -DE/DX = 0.0 ! ! D40 D(2,3,15,14) -179.309 -DE/DX = 0.0 ! ! D41 D(2,3,15,16) -22.2489 -DE/DX = 0.0 ! ! D42 D(4,3,15,14) -7.0329 -DE/DX = 0.0 ! ! D43 D(4,3,15,16) 150.0272 -DE/DX = 0.0 ! ! D44 D(3,4,5,6) 40.0783 -DE/DX = 0.0 ! ! D45 D(3,4,5,9) 162.3263 -DE/DX = 0.0 ! ! D46 D(3,4,5,27) -81.1046 -DE/DX = 0.0 ! ! D47 D(8,4,5,6) -81.4688 -DE/DX = 0.0 ! ! D48 D(8,4,5,9) 40.7793 -DE/DX = 0.0 ! ! D49 D(8,4,5,27) 157.3484 -DE/DX = 0.0 ! ! D50 D(28,4,5,6) 162.1277 -DE/DX = 0.0 ! ! D51 D(28,4,5,9) -75.6243 -DE/DX = 0.0 ! ! D52 D(28,4,5,27) 40.9448 -DE/DX = 0.0 ! ! D53 D(4,5,6,1) -62.6971 -DE/DX = 0.0 ! ! D54 D(4,5,6,10) 175.1555 -DE/DX = 0.0 ! ! D55 D(4,5,6,26) 58.481 -DE/DX = 0.0 ! ! D56 D(9,5,6,1) 175.2025 -DE/DX = 0.0 ! ! D57 D(9,5,6,10) 53.0552 -DE/DX = 0.0 ! ! D58 D(9,5,6,26) -63.6193 -DE/DX = 0.0 ! ! D59 D(27,5,6,1) 58.549 -DE/DX = 0.0 ! ! D60 D(27,5,6,10) -63.5984 -DE/DX = 0.0 ! ! D61 D(27,5,6,26) 179.7271 -DE/DX = 0.0 ! ! D62 D(16,11,12,13) -17.1289 -DE/DX = 0.0 ! ! D63 D(16,11,12,18) 104.2555 -DE/DX = 0.0 ! ! D64 D(16,11,12,23) -139.9901 -DE/DX = 0.0 ! ! D65 D(17,11,12,13) 103.1946 -DE/DX = 0.0 ! ! D66 D(17,11,12,18) -135.421 -DE/DX = 0.0 ! ! D67 D(17,11,12,23) -19.6666 -DE/DX = 0.0 ! ! D68 D(24,11,12,13) -139.9327 -DE/DX = 0.0 ! ! D69 D(24,11,12,18) -18.5483 -DE/DX = 0.0 ! ! D70 D(24,11,12,23) 97.2061 -DE/DX = 0.0 ! ! D71 D(12,11,16,2) -115.5487 -DE/DX = 0.0 ! ! D72 D(12,11,16,15) -42.0965 -DE/DX = 0.0 ! ! D73 D(12,11,16,29) 103.9748 -DE/DX = 0.0 ! ! D74 D(17,11,16,2) 124.2645 -DE/DX = 0.0 ! ! D75 D(17,11,16,15) -162.2833 -DE/DX = 0.0 ! ! D76 D(17,11,16,29) -16.212 -DE/DX = 0.0 ! ! D77 D(24,11,16,2) 4.4512 -DE/DX = 0.0 ! ! D78 D(24,11,16,15) 77.9034 -DE/DX = 0.0 ! ! D79 D(24,11,16,29) -136.0253 -DE/DX = 0.0 ! ! D80 D(11,12,13,14) 52.6182 -DE/DX = 0.0 ! ! D81 D(11,12,13,19) 175.3272 -DE/DX = 0.0 ! ! D82 D(11,12,13,22) -68.8252 -DE/DX = 0.0 ! ! D83 D(18,12,13,14) -68.5358 -DE/DX = 0.0 ! ! D84 D(18,12,13,19) 54.1732 -DE/DX = 0.0 ! ! D85 D(18,12,13,22) 170.0209 -DE/DX = 0.0 ! ! D86 D(23,12,13,14) 175.611 -DE/DX = 0.0 ! ! D87 D(23,12,13,19) -61.68 -DE/DX = 0.0 ! ! D88 D(23,12,13,22) 54.1677 -DE/DX = 0.0 ! ! D89 D(12,13,14,15) -23.0254 -DE/DX = 0.0 ! ! D90 D(12,13,14,20) 97.4183 -DE/DX = 0.0 ! ! D91 D(12,13,14,21) -144.8486 -DE/DX = 0.0 ! ! D92 D(19,13,14,15) -145.582 -DE/DX = 0.0 ! ! D93 D(19,13,14,20) -25.1384 -DE/DX = 0.0 ! ! D94 D(19,13,14,21) 92.5948 -DE/DX = 0.0 ! ! D95 D(22,13,14,15) 98.5641 -DE/DX = 0.0 ! ! D96 D(22,13,14,20) -140.9922 -DE/DX = 0.0 ! ! D97 D(22,13,14,21) -23.2591 -DE/DX = 0.0 ! ! D98 D(13,14,15,3) 117.5596 -DE/DX = 0.0 ! ! D99 D(13,14,15,16) -38.0783 -DE/DX = 0.0 ! ! D100 D(20,14,15,3) -2.6853 -DE/DX = 0.0 ! ! D101 D(20,14,15,16) -158.3232 -DE/DX = 0.0 ! ! D102 D(21,14,15,3) -122.452 -DE/DX = 0.0 ! ! D103 D(21,14,15,16) 81.9101 -DE/DX = 0.0 ! ! D104 D(3,15,16,2) 13.4599 -DE/DX = 0.0 ! ! D105 D(3,15,16,11) -83.349 -DE/DX = 0.0 ! ! D106 D(3,15,16,29) 132.0861 -DE/DX = 0.0 ! ! D107 D(14,15,16,2) 175.3792 -DE/DX = 0.0 ! ! D108 D(14,15,16,11) 78.5703 -DE/DX = 0.0 ! ! D109 D(14,15,16,29) -65.9946 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-283|Freq|RPM6|ZDO|C12H18|PK1615|09-Mar-2018 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Tit le Card Required||0,1|C,2.1635816158,-1.5283765332,0.3075886987|C,1.06 74354929,-0.7800217365,0.9992302505|C,0.609697178,0.4450887407,0.49044 34433|C,1.4136876021,1.3235205257,-0.4111266277|C,2.7827028404,0.69986 61354,-0.7327205609|C,2.6580741127,-0.8138517452,-0.9623387617|H,3.011 9638489,-1.6754004086,1.0083907339|H,0.8493791767,1.5036859694,-1.3492 829987|H,3.2191643673,1.1865128219,-1.6231416959|H,3.6303445447,-1.233 4208089,-1.2767071035|C,-1.6418192566,-1.420375095,-0.188274053|C,-2.3 8407941,-0.3388391023,-1.0432600204|C,-2.8663847791,0.9107690895,-0.26 25399094|C,-1.7614104748,1.6195023492,0.5853373179|C,-0.7344292224,0.5 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COULD DIAGNOSE THE FAULTS OF AN APPARATUS WITH UNCANNY ACCURACY, IT WAS JUST AS WELL NOT TO LET HIM HANDLE IT. -- GEORGE THOMPSON, ABOUT HIS FATHER Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 57 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 09 13:03:11 2018.