Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11244. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 12-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Further Work\reactants_Li_T S_freezebond_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 1.33422 -1.25407 0.1299 C -0.06687 -1.10001 0.65951 C -0.06677 1.09999 0.65957 C -1.20001 -1.19515 -0.26293 C -1.19979 1.19531 -0.26301 C -1.57287 0.00011 -0.87979 H 1.3941 -2.14287 -0.52802 H -0.19424 1.45258 1.67797 H -1.52336 2.15877 -0.60061 H 2.04696 -1.4241 0.95672 H -0.19427 -1.4526 1.67793 H -1.5237 -2.15857 -0.60056 H -2.25373 0.00014 -1.72987 C 1.74111 -0.00005 -0.66229 H 1.20801 0.00004 -1.63445 H 2.81991 -0.0001 -0.88218 C 1.33438 1.25392 0.13005 H 2.04709 1.42374 0.95693 H 1.39442 2.14281 -0.52774 Li -2.34722 -0.00006 1.38927 Add virtual bond connecting atoms Li20 and C4 Dist= 4.42D+00. Add virtual bond connecting atoms Li20 and C5 Dist= 4.42D+00. Add virtual bond connecting atoms Li20 and C6 Dist= 4.53D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5057 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.1074 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.1048 calculate D2E/DX2 analytically ! ! R4 R(1,14) 1.5381 calculate D2E/DX2 analytically ! ! R5 R(2,4) 1.4642 calculate D2E/DX2 analytically ! ! R6 R(2,11) 1.0852 calculate D2E/DX2 analytically ! ! R7 R(3,5) 1.4642 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.0852 calculate D2E/DX2 analytically ! ! R9 R(3,17) 1.5057 calculate D2E/DX2 analytically ! ! R10 R(4,6) 1.3958 calculate D2E/DX2 analytically ! ! R11 R(4,12) 1.0709 calculate D2E/DX2 analytically ! ! R12 R(4,20) 2.3397 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3957 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.071 calculate D2E/DX2 analytically ! ! R15 R(5,20) 2.34 calculate D2E/DX2 analytically ! ! R16 R(6,13) 1.0891 calculate D2E/DX2 analytically ! ! R17 R(6,20) 2.3975 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.1087 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.101 calculate D2E/DX2 analytically ! ! R20 R(14,17) 1.5381 calculate D2E/DX2 analytically ! ! R21 R(17,18) 1.1048 calculate D2E/DX2 analytically ! ! R22 R(17,19) 1.1074 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 109.9609 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 110.6598 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 110.1143 calculate D2E/DX2 analytically ! ! A4 A(7,1,10) 106.6316 calculate D2E/DX2 analytically ! ! A5 A(7,1,14) 109.5154 calculate D2E/DX2 analytically ! ! A6 A(10,1,14) 109.8941 calculate D2E/DX2 analytically ! ! A7 A(1,2,4) 119.4633 calculate D2E/DX2 analytically ! ! A8 A(1,2,11) 113.9578 calculate D2E/DX2 analytically ! ! A9 A(4,2,11) 118.6357 calculate D2E/DX2 analytically ! ! A10 A(5,3,8) 118.636 calculate D2E/DX2 analytically ! ! A11 A(5,3,17) 119.4599 calculate D2E/DX2 analytically ! ! A12 A(8,3,17) 113.9595 calculate D2E/DX2 analytically ! ! A13 A(2,4,6) 115.4361 calculate D2E/DX2 analytically ! ! A14 A(2,4,12) 119.4046 calculate D2E/DX2 analytically ! ! A15 A(2,4,20) 84.3408 calculate D2E/DX2 analytically ! ! A16 A(6,4,12) 123.3865 calculate D2E/DX2 analytically ! ! A17 A(12,4,20) 122.2712 calculate D2E/DX2 analytically ! ! A18 A(3,5,6) 115.4375 calculate D2E/DX2 analytically ! ! A19 A(3,5,9) 119.4045 calculate D2E/DX2 analytically ! ! A20 A(3,5,20) 84.3346 calculate D2E/DX2 analytically ! ! A21 A(6,5,9) 123.3883 calculate D2E/DX2 analytically ! ! A22 A(9,5,20) 122.2765 calculate D2E/DX2 analytically ! ! A23 A(4,6,5) 117.8138 calculate D2E/DX2 analytically ! ! A24 A(4,6,13) 120.7947 calculate D2E/DX2 analytically ! ! A25 A(5,6,13) 120.7961 calculate D2E/DX2 analytically ! ! A26 A(13,6,20) 122.4646 calculate D2E/DX2 analytically ! ! A27 A(1,14,15) 108.934 calculate D2E/DX2 analytically ! ! A28 A(1,14,16) 111.2255 calculate D2E/DX2 analytically ! ! A29 A(1,14,17) 109.2338 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 107.2187 calculate D2E/DX2 analytically ! ! A31 A(15,14,17) 108.9339 calculate D2E/DX2 analytically ! ! A32 A(16,14,17) 111.2255 calculate D2E/DX2 analytically ! ! A33 A(3,17,14) 110.1137 calculate D2E/DX2 analytically ! ! A34 A(3,17,18) 110.6599 calculate D2E/DX2 analytically ! ! A35 A(3,17,19) 109.9613 calculate D2E/DX2 analytically ! ! A36 A(14,17,18) 109.8944 calculate D2E/DX2 analytically ! ! A37 A(14,17,19) 109.5153 calculate D2E/DX2 analytically ! ! A38 A(18,17,19) 106.6316 calculate D2E/DX2 analytically ! ! A39 A(4,20,5) 61.4367 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,4) -47.5366 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,11) 101.0403 calculate D2E/DX2 analytically ! ! D3 D(10,1,2,4) -165.0779 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,11) -16.501 calculate D2E/DX2 analytically ! ! D5 D(14,1,2,4) 73.2279 calculate D2E/DX2 analytically ! ! D6 D(14,1,2,11) -138.1952 calculate D2E/DX2 analytically ! ! D7 D(2,1,14,15) -73.6119 calculate D2E/DX2 analytically ! ! D8 D(2,1,14,16) 168.4214 calculate D2E/DX2 analytically ! ! D9 D(2,1,14,17) 45.2699 calculate D2E/DX2 analytically ! ! D10 D(7,1,14,15) 47.4197 calculate D2E/DX2 analytically ! ! D11 D(7,1,14,16) -70.547 calculate D2E/DX2 analytically ! ! D12 D(7,1,14,17) 166.3015 calculate D2E/DX2 analytically ! ! D13 D(10,1,14,15) 164.2398 calculate D2E/DX2 analytically ! ! D14 D(10,1,14,16) 46.2731 calculate D2E/DX2 analytically ! ! D15 D(10,1,14,17) -76.8784 calculate D2E/DX2 analytically ! ! D16 D(1,2,4,6) -87.7757 calculate D2E/DX2 analytically ! ! D17 D(1,2,4,12) 77.5771 calculate D2E/DX2 analytically ! ! D18 D(1,2,4,20) -158.3645 calculate D2E/DX2 analytically ! ! D19 D(11,2,4,6) 125.101 calculate D2E/DX2 analytically ! ! D20 D(11,2,4,12) -69.5462 calculate D2E/DX2 analytically ! ! D21 D(11,2,4,20) 54.5122 calculate D2E/DX2 analytically ! ! D22 D(8,3,5,6) -125.0924 calculate D2E/DX2 analytically ! ! D23 D(8,3,5,9) 69.5418 calculate D2E/DX2 analytically ! ! D24 D(8,3,5,20) -54.519 calculate D2E/DX2 analytically ! ! D25 D(17,3,5,6) 87.7862 calculate D2E/DX2 analytically ! ! D26 D(17,3,5,9) -77.5796 calculate D2E/DX2 analytically ! ! D27 D(17,3,5,20) 158.3595 calculate D2E/DX2 analytically ! ! D28 D(5,3,17,14) -73.2216 calculate D2E/DX2 analytically ! ! D29 D(5,3,17,18) 165.0843 calculate D2E/DX2 analytically ! ! D30 D(5,3,17,19) 47.5427 calculate D2E/DX2 analytically ! ! D31 D(8,3,17,14) 138.2036 calculate D2E/DX2 analytically ! ! D32 D(8,3,17,18) 16.5095 calculate D2E/DX2 analytically ! ! D33 D(8,3,17,19) -101.0321 calculate D2E/DX2 analytically ! ! D34 D(2,4,6,5) -21.8601 calculate D2E/DX2 analytically ! ! D35 D(2,4,6,13) 166.9176 calculate D2E/DX2 analytically ! ! D36 D(12,4,6,5) 173.4373 calculate D2E/DX2 analytically ! ! D37 D(12,4,6,13) 2.215 calculate D2E/DX2 analytically ! ! D38 D(2,4,20,5) 89.0177 calculate D2E/DX2 analytically ! ! D39 D(12,4,20,5) -149.5871 calculate D2E/DX2 analytically ! ! D40 D(3,5,6,4) 21.8531 calculate D2E/DX2 analytically ! ! D41 D(3,5,6,13) -166.9247 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,4) -173.431 calculate D2E/DX2 analytically ! ! D43 D(9,5,6,13) -2.2087 calculate D2E/DX2 analytically ! ! D44 D(3,5,20,4) -89.0215 calculate D2E/DX2 analytically ! ! D45 D(9,5,20,4) 149.5861 calculate D2E/DX2 analytically ! ! D46 D(1,14,17,3) -45.2733 calculate D2E/DX2 analytically ! ! D47 D(1,14,17,18) 76.8748 calculate D2E/DX2 analytically ! ! D48 D(1,14,17,19) -166.305 calculate D2E/DX2 analytically ! ! D49 D(15,14,17,3) 73.6085 calculate D2E/DX2 analytically ! ! D50 D(15,14,17,18) -164.2434 calculate D2E/DX2 analytically ! ! D51 D(15,14,17,19) -47.4232 calculate D2E/DX2 analytically ! ! D52 D(16,14,17,3) -168.4248 calculate D2E/DX2 analytically ! ! D53 D(16,14,17,18) -46.2767 calculate D2E/DX2 analytically ! ! D54 D(16,14,17,19) 70.5435 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 120 maximum allowed number of steps= 120. 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 1.334223 -1.254068 0.129903 2 6 0 -0.066871 -1.100008 0.659510 3 6 0 -0.066767 1.099992 0.659565 4 6 0 -1.200008 -1.195154 -0.262930 5 6 0 -1.199786 1.195305 -0.263013 6 6 0 -1.572869 0.000113 -0.879788 7 1 0 1.394096 -2.142871 -0.528017 8 1 0 -0.194236 1.452579 1.677969 9 1 0 -1.523357 2.158771 -0.600611 10 1 0 2.046960 -1.424102 0.956718 11 1 0 -0.194272 -1.452596 1.677928 12 1 0 -1.523704 -2.158565 -0.600559 13 1 0 -2.253727 0.000143 -1.729866 14 6 0 1.741111 -0.000049 -0.662292 15 1 0 1.208009 0.000042 -1.634448 16 1 0 2.819914 -0.000102 -0.882177 17 6 0 1.334375 1.253924 0.130054 18 1 0 2.047094 1.423740 0.956931 19 1 0 1.394418 2.142806 -0.527743 20 3 0 -2.347215 -0.000058 1.389272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505750 0.000000 3 C 2.790146 2.200000 0.000000 4 C 2.565174 1.464223 2.720832 0.000000 5 C 3.546126 2.720847 1.464229 2.390459 0.000000 6 C 3.323196 2.418209 2.418199 1.395780 1.395739 7 H 1.107436 2.152257 3.749751 2.774494 4.235784 8 H 3.472554 2.751214 1.085225 3.433534 2.201075 9 H 4.510752 3.785353 2.197888 3.386354 1.070952 10 H 1.104775 2.159086 3.305630 3.476026 4.346308 11 H 2.184512 1.085230 2.751186 2.201070 3.433612 12 H 3.085358 2.197881 3.785336 1.070950 3.386341 13 H 4.231450 3.420788 3.420796 2.165862 2.165840 14 C 1.538081 2.495169 2.495159 3.199679 3.199558 15 H 2.168330 2.845641 2.845600 3.017963 3.017775 16 H 2.191806 3.452553 3.452550 4.239268 4.239145 17 C 2.507992 2.790127 1.505748 3.546197 2.565133 18 H 2.891853 3.305543 2.159085 4.346302 3.476014 19 H 3.460473 3.749770 2.152260 4.235935 2.774479 20 Li 4.087975 2.634846 2.634962 2.339682 2.339985 6 7 8 9 10 6 C 0.000000 7 H 3.676820 0.000000 8 H 3.248447 4.507375 0.000000 9 H 2.177199 5.198166 2.730787 0.000000 10 H 4.301663 1.774063 3.717318 5.292392 0.000000 11 H 3.248508 2.804565 2.905175 4.472156 2.354586 12 H 2.177218 2.918744 4.472084 4.317336 3.964113 13 H 1.089128 4.398132 4.238445 2.543292 5.267079 14 C 3.321109 2.174887 3.366380 3.914213 2.177766 15 H 2.881457 2.418862 3.879209 3.631706 3.073462 16 H 4.392784 2.598046 4.213043 4.858396 2.450871 17 C 3.323235 3.460468 2.184527 3.085328 2.891881 18 H 4.301672 3.918187 2.354631 3.964130 2.847842 19 H 3.676936 4.285677 2.804532 2.918728 3.918197 20 Li 2.397550 4.718586 2.613201 3.049413 4.639373 11 12 13 14 15 11 H 0.000000 12 H 2.730803 0.000000 13 H 4.238498 2.543283 0.000000 14 C 3.366338 3.914335 4.135027 0.000000 15 H 3.879225 3.631909 3.463051 1.108731 0.000000 16 H 4.212979 4.858527 5.143968 1.100984 1.778806 17 C 3.472452 4.510819 4.231518 1.538081 2.168330 18 H 3.717105 5.292380 5.267121 2.177770 3.073471 19 H 4.507309 5.198320 4.398303 2.174886 2.418880 20 Li 2.613112 3.049057 3.120539 4.574202 4.667173 16 17 18 19 20 16 H 0.000000 17 C 2.191807 0.000000 18 H 2.450897 1.104777 0.000000 19 H 2.598022 1.107435 1.774063 0.000000 20 Li 5.644351 4.088056 4.639404 4.718753 0.000000 Stoichiometry C8H11Li Framework group C1[X(C8H11Li)] Deg. of freedom 54 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 -1.334223 1.254068 0.129903 2 6 0 0.066871 1.100008 0.659510 3 6 0 0.066767 -1.099992 0.659565 4 6 0 1.200008 1.195154 -0.262930 5 6 0 1.199786 -1.195305 -0.263013 6 6 0 1.572869 -0.000113 -0.879788 7 1 0 -1.394096 2.142871 -0.528017 8 1 0 0.194236 -1.452579 1.677969 9 1 0 1.523357 -2.158771 -0.600611 10 1 0 -2.046960 1.424102 0.956718 11 1 0 0.194272 1.452596 1.677928 12 1 0 1.523704 2.158565 -0.600559 13 1 0 2.253727 -0.000143 -1.729866 14 6 0 -1.741111 0.000049 -0.662292 15 1 0 -1.208009 -0.000042 -1.634448 16 1 0 -2.819914 0.000102 -0.882177 17 6 0 -1.334375 -1.253924 0.130054 18 1 0 -2.047094 -1.423740 0.956931 19 1 0 -1.394418 -2.142806 -0.527743 20 3 0 2.347215 0.000058 1.389272 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7518430 1.8775530 1.4793366 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.521316161080 2.369845070658 0.245481246238 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 0.126367789025 2.078713896058 1.246293434297 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 0.126171310003 -2.078683596293 1.246397369234 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 2.267686387794 2.258513805737 -0.496865539722 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 2.267266925633 -2.258799036160 -0.497022386991 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 2.972291591949 -0.000213471042 -1.662558222602 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 -2.634459755043 4.049439325317 -0.997807371111 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 0.367052818849 -2.744976461267 3.170902021869 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 2.878727523167 -4.079485906786 -1.134990150001 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 -3.868193899912 2.691162746930 1.807935158799 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 29 - 29 0.367120779668 2.745008656840 3.170824543098 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 30 - 30 2.879383155116 4.079096756870 -1.134891884242 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 31 - 31 4.258926747334 -0.000270146580 -3.268972834193 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 C14 Shell 14 SP 6 bf 32 - 35 -3.290223017915 0.000092585514 -1.251550347604 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 H15 Shell 15 S 6 bf 36 - 36 -2.282806237019 -0.000079366843 -3.088658946045 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 H16 Shell 16 S 6 bf 37 - 37 -5.328865239251 0.000192715257 -1.667072778333 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C17 Shell 17 SP 6 bf 38 - 41 -2.521603339607 -2.369572952814 0.245766594884 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 42 - 42 -3.868447055259 -2.690478702802 1.808337670466 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 43 - 43 -2.635068144594 -4.049316498698 -0.997289586150 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 Li20 Shell 20 SP 6 bf 44 - 47 4.435593464041 0.000109690604 2.625343756484 0.2627953292D+01 -0.9737395526D-02 -0.8104943356D-02 0.7567167520D+00 -0.7265876782D-01 -0.1715478915D-01 0.2976356444D+00 -0.1716155198D+00 0.7369785762D-01 0.1360296055D+00 0.1289776243D+00 0.3965149986D+00 0.6769731086D-01 0.7288614510D+00 0.4978084880D+00 0.3476677041D-01 0.3013317422D+00 0.1174825823D+00 There are 47 symmetry adapted cartesian basis functions of A symmetry. There are 47 symmetry adapted basis functions of A symmetry. 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 221.2365298902 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= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903779. 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) = 0.970628345428E-01 A.U. after 18 cycles NFock= 17 Conv=0.59D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 47 NOA= 22 NOB= 22 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 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=885368. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 63. LinEq1: Iter= 0 NonCon= 60 RMS=1.27D-02 Max=1.52D-01 NDo= 60 AX will form 63 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=2.89D-03 Max=5.16D-02 NDo= 63 LinEq1: Iter= 2 NonCon= 60 RMS=1.08D-03 Max=1.46D-02 NDo= 63 LinEq1: Iter= 3 NonCon= 60 RMS=1.81D-04 Max=2.34D-03 NDo= 63 LinEq1: Iter= 4 NonCon= 60 RMS=2.84D-05 Max=2.43D-04 NDo= 63 LinEq1: Iter= 5 NonCon= 60 RMS=4.32D-06 Max=3.52D-05 NDo= 63 LinEq1: Iter= 6 NonCon= 60 RMS=6.27D-07 Max=5.37D-06 NDo= 63 LinEq1: Iter= 7 NonCon= 49 RMS=1.23D-07 Max=1.18D-06 NDo= 63 LinEq1: Iter= 8 NonCon= 12 RMS=2.12D-08 Max=1.77D-07 NDo= 63 LinEq1: Iter= 9 NonCon= 0 RMS=3.49D-09 Max=4.88D-08 NDo= 63 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.03823 -0.95846 -0.90649 -0.82189 -0.78843 Alpha occ. eigenvalues -- -0.68995 -0.66438 -0.59935 -0.57158 -0.54425 Alpha occ. eigenvalues -- -0.51426 -0.50120 -0.45408 -0.43176 -0.42762 Alpha occ. eigenvalues -- -0.41136 -0.40792 -0.40200 -0.37530 -0.34680 Alpha occ. eigenvalues -- -0.26799 -0.23933 Alpha virt. eigenvalues -- 0.06889 0.08365 0.09709 0.17481 0.17755 Alpha virt. eigenvalues -- 0.18374 0.19049 0.19480 0.21377 0.21813 Alpha virt. eigenvalues -- 0.22799 0.23313 0.24166 0.24697 0.24900 Alpha virt. eigenvalues -- 0.25028 0.25852 0.26195 0.26548 0.26826 Alpha virt. eigenvalues -- 0.27324 0.27669 0.28533 0.29518 0.30602 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03823 -0.95846 -0.90649 -0.82189 -0.78843 1 1 C 1S 0.33871 -0.25779 -0.40003 -0.02583 -0.28925 2 1PX 0.04428 0.05928 -0.06931 -0.15842 0.08587 3 1PY -0.07810 0.06344 -0.05762 -0.08444 -0.03977 4 1PZ -0.01412 0.02791 -0.02441 -0.13808 0.00385 5 2 C 1S 0.31329 0.05380 -0.35984 -0.36518 0.14151 6 1PX -0.02807 0.15952 0.05569 0.00077 0.20427 7 1PY -0.03627 -0.02053 -0.08989 -0.02713 0.02886 8 1PZ -0.06714 -0.02978 0.04722 -0.06884 -0.04142 9 3 C 1S 0.31329 0.05382 0.35981 -0.36516 -0.14159 10 1PX -0.02807 0.15952 -0.05571 0.00083 -0.20425 11 1PY 0.03627 0.02051 -0.08989 0.02713 0.02890 12 1PZ -0.06715 -0.02979 -0.04722 -0.06884 0.04142 13 4 C 1S 0.25907 0.32674 -0.21765 0.00848 0.41904 14 1PX -0.05289 0.04780 0.07895 0.13963 0.00894 15 1PY -0.08875 -0.13970 -0.03486 -0.09834 0.04772 16 1PZ 0.01759 -0.03392 -0.04587 -0.16265 0.00743 17 5 C 1S 0.25909 0.32679 0.21764 0.00859 -0.41902 18 1PX -0.05287 0.04784 -0.07895 0.13965 -0.00891 19 1PY 0.08876 0.13970 -0.03486 0.09832 0.04776 20 1PZ 0.01759 -0.03392 0.04588 -0.16266 -0.00748 21 6 C 1S 0.27840 0.48386 -0.00001 0.34217 0.00006 22 1PX -0.05857 -0.02027 -0.00001 0.06208 0.00004 23 1PY -0.00001 -0.00002 -0.11035 -0.00005 0.29776 24 1PZ 0.07786 0.08864 0.00000 -0.05569 0.00000 25 7 H 1S 0.13054 -0.10091 -0.19717 0.00108 -0.14939 26 8 H 1S 0.11833 0.01959 0.16549 -0.22166 -0.06752 27 9 H 1S 0.08095 0.10949 0.10275 0.00550 -0.22455 28 10 H 1S 0.13444 -0.12278 -0.17416 -0.02046 -0.16316 29 11 H 1S 0.11833 0.01958 -0.16551 -0.22167 0.06747 30 12 H 1S 0.08095 0.10948 -0.10275 0.00545 0.22456 31 13 H 1S 0.08672 0.18691 0.00000 0.20469 0.00004 32 14 C 1S 0.35404 -0.35266 0.00002 0.38390 0.00005 33 1PX 0.05862 0.00394 -0.00001 -0.07142 -0.00002 34 1PY 0.00000 -0.00001 -0.19076 0.00003 -0.18322 35 1PZ 0.06810 -0.05115 0.00001 -0.06665 0.00000 36 15 H 1S 0.15209 -0.12929 0.00001 0.18658 0.00003 37 16 H 1S 0.13225 -0.16057 0.00001 0.22233 0.00003 38 17 C 1S 0.33871 -0.25778 0.40004 -0.02593 0.28923 39 1PX 0.04429 0.05927 0.06929 -0.15840 -0.08592 40 1PY 0.07809 -0.06344 -0.05762 0.08445 -0.03973 41 1PZ -0.01413 0.02792 0.02440 -0.13809 -0.00388 42 18 H 1S 0.13444 -0.12277 0.17416 -0.02052 0.16314 43 19 H 1S 0.13054 -0.10091 0.19717 0.00103 0.14939 44 20 Li 1S 0.09130 0.09745 -0.00001 -0.02712 0.00002 45 1PX -0.00462 -0.00561 0.00000 0.00391 0.00000 46 1PY 0.00000 0.00000 -0.00349 0.00000 0.00780 47 1PZ -0.00507 -0.00925 0.00000 -0.00345 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -0.68995 -0.66438 -0.59935 -0.57158 -0.54425 1 1 C 1S -0.25645 -0.14435 0.10266 0.06811 0.03179 2 1PX 0.03829 0.16454 -0.05522 0.19334 -0.26914 3 1PY -0.14546 -0.02839 0.21247 -0.04920 -0.02480 4 1PZ -0.15742 0.13153 -0.09831 -0.11271 0.12308 5 2 C 1S 0.09580 0.32249 -0.13958 -0.03040 -0.08543 6 1PX 0.21361 0.00516 0.07982 -0.09866 0.14521 7 1PY -0.03864 0.07652 0.14937 -0.12814 -0.09850 8 1PZ -0.02743 0.17232 -0.21164 -0.29462 -0.00768 9 3 C 1S 0.09582 -0.32249 -0.13959 -0.03041 -0.08543 10 1PX 0.21361 -0.00516 0.07978 -0.09867 0.14523 11 1PY 0.03861 0.07651 -0.14939 0.12815 0.09849 12 1PZ -0.02745 -0.17231 -0.21164 -0.29463 -0.00770 13 4 C 1S 0.11425 -0.20667 0.24971 -0.04026 0.07316 14 1PX -0.10373 -0.14784 -0.00237 -0.15901 0.01060 15 1PY 0.05682 -0.00972 0.27963 -0.20964 -0.21575 16 1PZ 0.14697 0.18753 -0.01433 -0.02256 0.11071 17 5 C 1S 0.11424 0.20667 0.24969 -0.04025 0.07316 18 1PX -0.10375 0.14782 -0.00242 -0.15899 0.01064 19 1PY -0.05681 -0.00977 -0.27965 0.20968 0.21577 20 1PZ 0.14698 -0.18753 -0.01433 -0.02254 0.11071 21 6 C 1S -0.24941 -0.00002 -0.19347 -0.00129 -0.05215 22 1PX -0.12463 -0.00003 -0.06840 -0.22341 -0.19233 23 1PY 0.00002 -0.29469 0.00002 0.00002 0.00000 24 1PZ 0.14690 -0.00001 0.06200 0.12972 0.38244 25 7 H 1S -0.13126 -0.13621 0.20203 0.04229 -0.04197 26 8 H 1S 0.04006 -0.28353 -0.17219 -0.25571 -0.06471 27 9 H 1S 0.04158 0.16766 0.28721 -0.16551 -0.10745 28 10 H 1S -0.22006 -0.07365 0.04520 -0.11795 0.19982 29 11 H 1S 0.04005 0.28353 -0.17219 -0.25570 -0.06471 30 12 H 1S 0.04158 -0.16765 0.28721 -0.16550 -0.10744 31 13 H 1S -0.23854 -0.00001 -0.15830 -0.16972 -0.33277 32 14 C 1S 0.33904 0.00001 -0.10457 -0.08471 -0.04255 33 1PX -0.04028 -0.00002 -0.01346 0.33702 -0.25924 34 1PY 0.00000 -0.19334 0.00000 -0.00003 0.00003 35 1PZ -0.21040 0.00001 -0.02916 0.03322 0.24172 36 15 H 1S 0.24984 0.00001 -0.03314 0.05168 -0.24649 37 16 H 1S 0.20900 0.00001 -0.03847 -0.27210 0.12347 38 17 C 1S -0.25647 0.14433 0.10266 0.06812 0.03179 39 1PX 0.03832 -0.16455 -0.05525 0.19332 -0.26913 40 1PY 0.14544 -0.02837 -0.21247 0.04917 0.02485 41 1PZ -0.15743 -0.13152 -0.09829 -0.11272 0.12309 42 18 H 1S -0.22007 0.07364 0.04519 -0.11793 0.19982 43 19 H 1S -0.13127 0.13619 0.20203 0.04228 -0.04196 44 20 Li 1S 0.03282 -0.00001 -0.01444 -0.06435 0.03901 45 1PX -0.00593 0.00000 0.00454 0.00234 -0.00902 46 1PY 0.00000 0.00080 0.00000 0.00000 0.00000 47 1PZ -0.00122 0.00000 0.00109 -0.00061 -0.01180 11 12 13 14 15 O O O O O Eigenvalues -- -0.51426 -0.50120 -0.45408 -0.43176 -0.42762 1 1 C 1S -0.00120 -0.00575 0.04326 -0.00821 0.03708 2 1PX 0.02037 0.17533 0.36143 0.14431 -0.07259 3 1PY -0.39588 -0.01883 -0.07552 0.17456 -0.02869 4 1PZ 0.14181 -0.35117 0.17101 0.10039 -0.04258 5 2 C 1S -0.01851 0.05907 0.06460 -0.05945 -0.10592 6 1PX -0.09138 0.09669 -0.34468 -0.14362 -0.03031 7 1PY -0.08079 -0.01220 -0.04709 0.09764 -0.00538 8 1PZ -0.07457 -0.28882 -0.19075 -0.09035 0.24065 9 3 C 1S -0.01849 -0.05907 -0.06459 0.05944 -0.10594 10 1PX -0.09137 -0.09668 0.34469 0.14358 -0.03027 11 1PY 0.08080 -0.01216 -0.04713 0.09759 0.00537 12 1PZ -0.07462 0.28883 0.19071 0.09039 0.24062 13 4 C 1S 0.09748 -0.01162 -0.01766 -0.03911 0.03426 14 1PX 0.05340 -0.24454 -0.01242 0.00396 0.32100 15 1PY 0.20709 0.00433 -0.18612 0.43965 -0.03003 16 1PZ -0.06857 0.15694 -0.20232 -0.03590 0.00229 17 5 C 1S 0.09747 0.01163 0.01766 0.03912 0.03424 18 1PX 0.05331 0.24454 0.01240 -0.00382 0.32097 19 1PY -0.20711 0.00426 -0.18612 0.43963 0.02990 20 1PZ -0.06854 -0.15697 0.20233 0.03583 0.00229 21 6 C 1S -0.08227 -0.00001 0.00000 -0.00001 -0.02901 22 1PX 0.03404 -0.00002 0.00004 -0.00006 0.04453 23 1PY 0.00003 -0.19082 0.25337 -0.36967 0.00003 24 1PZ -0.06711 -0.00001 0.00002 0.00003 0.34582 25 7 H 1S -0.28289 0.12995 -0.11593 0.05686 0.02555 26 8 H 1S -0.09285 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H 1S 0.89628 38 17 C 1S 1.08583 39 1PX 1.04213 40 1PY 1.05111 41 1PZ 1.09701 42 18 H 1S 0.88697 43 19 H 1S 0.86787 44 20 Li 1S 0.09685 45 1PX 0.00085 46 1PY 0.00370 47 1PZ 0.00279 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.276118 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.043631 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.043777 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.717947 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.717740 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.859349 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 Li 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 0.867862 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.938527 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.842592 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.886964 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.938542 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.842580 13 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 Li 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.914687 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.217064 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.861224 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.896278 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.276083 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.886966 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 Li 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 C 0.000000 0.000000 4 C 0.000000 0.000000 5 C 0.000000 0.000000 6 C 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.000000 0.000000 14 C 0.000000 0.000000 15 H 0.000000 0.000000 16 H 0.000000 0.000000 17 C 0.000000 0.000000 18 H 0.000000 0.000000 19 H 0.867871 0.000000 20 Li 0.000000 0.104197 Mulliken charges: 1 1 C -0.276118 2 C -0.043631 3 C -0.043777 4 C -0.717947 5 C -0.717740 6 C 0.140651 7 H 0.132138 8 H 0.061473 9 H 0.157408 10 H 0.113036 11 H 0.061458 12 H 0.157420 13 H 0.085313 14 C -0.217064 15 H 0.138776 16 H 0.103722 17 C -0.276083 18 H 0.113034 19 H 0.132129 20 Li 0.895803 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.030944 2 C 0.017827 3 C 0.017696 4 C -0.560527 5 C -0.560332 6 C 0.225964 14 C 0.025434 17 C -0.030920 20 Li 0.895803 APT charges: 1 1 C -0.276118 2 C -0.043631 3 C -0.043777 4 C -0.717947 5 C -0.717740 6 C 0.140651 7 H 0.132138 8 H 0.061473 9 H 0.157408 10 H 0.113036 11 H 0.061458 12 H 0.157420 13 H 0.085313 14 C -0.217064 15 H 0.138776 16 H 0.103722 17 C -0.276083 18 H 0.113034 19 H 0.132129 20 Li 0.895803 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.030944 2 C 0.017827 3 C 0.017696 4 C -0.560527 5 C -0.560332 6 C 0.225964 14 C 0.025434 17 C -0.030920 20 Li 0.895803 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.7074 Y= -0.0001 Z= 4.9313 Tot= 6.8174 N-N= 2.212365298902D+02 E-N=-3.900194675187D+02 KE=-2.753421497976D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.038232 -1.122206 2 O -0.958461 -1.031528 3 O -0.906487 -0.988947 4 O -0.821888 -0.883048 5 O -0.788431 -0.872099 6 O -0.689952 -0.755895 7 O -0.664375 -0.725255 8 O -0.599346 -0.679143 9 O -0.571579 -0.625286 10 O -0.544253 -0.594616 11 O -0.514260 -0.571566 12 O -0.501203 -0.545632 13 O -0.454084 -0.479385 14 O -0.431756 -0.472602 15 O -0.427622 -0.491301 16 O -0.411362 -0.473433 17 O -0.407916 -0.453631 18 O -0.401999 -0.449346 19 O -0.375300 -0.451372 20 O -0.346801 -0.408477 21 O -0.267985 -0.370899 22 O -0.239333 -0.321438 23 V 0.068890 -0.286445 24 V 0.083648 -0.237546 25 V 0.097087 -0.203773 26 V 0.174807 0.562964 27 V 0.177547 0.565520 28 V 0.183741 0.534162 29 V 0.190488 -0.188471 30 V 0.194802 -0.192037 31 V 0.213771 -0.210781 32 V 0.218133 -0.188211 33 V 0.227989 -0.214563 34 V 0.233129 -0.198634 35 V 0.241658 -0.233341 36 V 0.246969 -0.224460 37 V 0.248995 -0.240917 38 V 0.250281 -0.215444 39 V 0.258517 -0.227350 40 V 0.261950 -0.222581 41 V 0.265477 -0.199212 42 V 0.268258 -0.253313 43 V 0.273236 -0.244692 44 V 0.276691 -0.249814 45 V 0.285335 -0.178772 46 V 0.295183 -0.241994 47 V 0.306022 -0.227102 Total kinetic energy from orbitals=-2.753421497976D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 35.268 0.005 89.102 -5.664 -0.003 36.496 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 -0.000142993 0.000195298 -0.000191060 2 6 0.000095284 0.059461879 0.000161513 3 6 0.000089181 -0.059462090 0.000157295 4 6 0.000041122 -0.000048822 0.000037972 5 6 0.000040992 0.000048278 0.000036381 6 6 -0.000029871 0.000000883 -0.000081279 7 1 0.000022146 -0.000037790 0.000006428 8 1 -0.000016141 0.000038849 0.000051057 9 1 -0.000027841 0.000024500 -0.000006741 10 1 0.000053384 -0.000061767 0.000023355 11 1 -0.000015920 -0.000038654 0.000050922 12 1 -0.000027965 -0.000024335 -0.000006776 13 1 0.000002817 -0.000000157 -0.000000287 14 6 -0.000162215 -0.000000247 0.000038943 15 1 0.000053900 0.000000005 0.000044277 16 1 0.000059645 -0.000000016 0.000005159 17 6 -0.000142125 -0.000195062 -0.000189299 18 1 0.000053052 0.000061487 0.000022948 19 1 0.000022226 0.000038150 0.000006552 20 3 0.000031320 -0.000000391 -0.000167360 ------------------------------------------------------------------- Cartesian Forces: Max 0.059462090 RMS 0.010856508 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.034027109 RMS 0.008576431 Search for a saddle point. Step number 1 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.05785 -0.00363 0.00282 0.00484 0.00709 Eigenvalues --- 0.00898 0.01344 0.01675 0.01778 0.02224 Eigenvalues --- 0.02315 0.02511 0.02957 0.03159 0.03169 Eigenvalues --- 0.03544 0.03550 0.04687 0.05283 0.05494 Eigenvalues --- 0.05974 0.06157 0.06668 0.07163 0.07400 Eigenvalues --- 0.08114 0.09449 0.09800 0.09801 0.10460 Eigenvalues --- 0.12929 0.14234 0.14692 0.15222 0.16851 Eigenvalues --- 0.24624 0.25056 0.25492 0.25540 0.25567 Eigenvalues --- 0.26657 0.26786 0.26861 0.27508 0.27675 Eigenvalues --- 0.28394 0.32654 0.34861 0.36581 0.37545 Eigenvalues --- 0.40490 0.43499 0.46838 0.54933 Eigenvectors required to have negative eigenvalues: D18 D27 D17 D26 D44 1 0.28146 -0.28144 0.26011 -0.26010 -0.23701 D38 D16 D25 D5 D28 1 0.23699 0.22215 -0.22213 -0.19619 0.19618 RFO step: Lambda0=4.732735840D-02 Lambda=-2.26835462D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.501 Iteration 1 RMS(Cart)= 0.07442985 RMS(Int)= 0.00439168 Iteration 2 RMS(Cart)= 0.00509595 RMS(Int)= 0.00169257 Iteration 3 RMS(Cart)= 0.00001234 RMS(Int)= 0.00169253 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00169253 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84545 0.00263 0.00000 -0.02135 -0.02140 2.82406 R2 2.09275 0.00003 0.00000 0.00884 0.00884 2.10159 R3 2.08772 0.00006 0.00000 0.00132 0.00132 2.08905 R4 2.90655 -0.02142 0.00000 -0.01498 -0.01626 2.89030 R5 2.76698 0.00221 0.00000 -0.02069 -0.01845 2.74853 R6 2.05079 0.00006 0.00000 0.00442 0.00442 2.05520 R7 2.76699 0.00221 0.00000 -0.03157 -0.03367 2.73332 R8 2.05078 0.00006 0.00000 0.00666 0.00666 2.05744 R9 2.84545 0.00263 0.00000 -0.01488 -0.01462 2.83083 R10 2.63764 -0.01508 0.00000 -0.02731 -0.02817 2.60947 R11 2.02380 0.00003 0.00000 0.00731 0.00731 2.03111 R12 4.42136 -0.01280 0.00000 0.12090 0.11939 4.54074 R13 2.63756 -0.01508 0.00000 0.01399 0.01401 2.65157 R14 2.02381 0.00003 0.00000 0.00534 0.00534 2.02914 R15 4.42193 -0.01280 0.00000 -0.16246 -0.16077 4.26116 R16 2.05815 0.00000 0.00000 0.00158 0.00158 2.05974 R17 4.53071 0.00932 0.00000 0.09689 0.09727 4.62798 R18 2.09520 -0.00006 0.00000 0.00023 0.00023 2.09543 R19 2.08056 0.00006 0.00000 0.00361 0.00361 2.08417 R20 2.90655 -0.02142 0.00000 -0.01639 -0.01542 2.89113 R21 2.08773 0.00006 0.00000 0.00380 0.00380 2.09152 R22 2.09275 0.00003 0.00000 0.00720 0.00720 2.09995 A1 1.91918 -0.00225 0.00000 -0.02105 -0.02007 1.89911 A2 1.93138 0.00032 0.00000 0.00562 0.00773 1.93911 A3 1.92186 0.00319 0.00000 0.03037 0.02486 1.94671 A4 1.86107 0.00040 0.00000 -0.00415 -0.00486 1.85621 A5 1.91140 0.00158 0.00000 -0.01592 -0.01332 1.89808 A6 1.91801 -0.00335 0.00000 0.00352 0.00379 1.92180 A7 2.08503 -0.01113 0.00000 0.03993 0.04019 2.12522 A8 1.98894 -0.00117 0.00000 -0.00634 -0.00670 1.98224 A9 2.07058 0.00478 0.00000 -0.00104 -0.00296 2.06762 A10 2.07059 0.00478 0.00000 -0.00109 -0.00158 2.06901 A11 2.08497 -0.01113 0.00000 0.05409 0.05270 2.13766 A12 1.98897 -0.00117 0.00000 -0.01174 -0.01304 1.97593 A13 2.01474 -0.00802 0.00000 0.04128 0.03646 2.05120 A14 2.08400 0.00915 0.00000 0.01170 0.00799 2.09199 A15 1.47202 -0.00674 0.00000 -0.11371 -0.11083 1.36120 A16 2.15350 -0.00087 0.00000 -0.01936 -0.01999 2.13351 A17 2.13404 -0.00770 0.00000 0.00287 0.00199 2.13602 A18 2.01477 -0.00802 0.00000 0.02409 0.02200 2.03676 A19 2.08400 0.00916 0.00000 0.00555 0.00669 2.09069 A20 1.47192 -0.00674 0.00000 -0.03491 -0.03820 1.43372 A21 2.15353 -0.00087 0.00000 -0.02919 -0.02847 2.12506 A22 2.13413 -0.00770 0.00000 -0.04748 -0.04569 2.08844 A23 2.05624 -0.01851 0.00000 0.00494 0.00177 2.05800 A24 2.10827 0.00903 0.00000 0.00127 0.00193 2.11020 A25 2.10829 0.00903 0.00000 -0.01256 -0.01099 2.09730 A26 2.13741 0.00125 0.00000 0.05552 0.05400 2.19141 A27 1.90126 0.01078 0.00000 0.01096 0.01042 1.91167 A28 1.94125 0.00952 0.00000 0.00090 0.00311 1.94437 A29 1.90649 -0.03403 0.00000 -0.01278 -0.01568 1.89081 A30 1.87132 -0.00550 0.00000 -0.00966 -0.01011 1.86121 A31 1.90126 0.01078 0.00000 0.01540 0.01707 1.91833 A32 1.94125 0.00952 0.00000 -0.00384 -0.00380 1.93745 A33 1.92185 0.00319 0.00000 0.04731 0.04615 1.96800 A34 1.93138 0.00032 0.00000 -0.00447 -0.00569 1.92569 A35 1.91919 -0.00225 0.00000 -0.02140 -0.01969 1.89950 A36 1.91802 -0.00335 0.00000 -0.00914 -0.00815 1.90987 A37 1.91140 0.00158 0.00000 -0.01010 -0.01052 1.90088 A38 1.86107 0.00040 0.00000 -0.00436 -0.00471 1.85636 A39 1.07227 -0.00999 0.00000 0.00436 0.00134 1.07361 D1 -0.82967 0.00727 0.00000 -0.12913 -0.12784 -0.95751 D2 1.76349 -0.00451 0.00000 -0.07186 -0.07045 1.69304 D3 -2.88115 0.00796 0.00000 -0.11451 -0.11424 -2.99539 D4 -0.28800 -0.00381 0.00000 -0.05724 -0.05685 -0.34484 D5 1.27807 0.00983 0.00000 -0.14299 -0.14170 1.13637 D6 -2.41196 -0.00195 0.00000 -0.08572 -0.08430 -2.49627 D7 -1.28477 0.00301 0.00000 0.05263 0.05370 -1.23107 D8 2.93951 -0.00261 0.00000 0.05713 0.05774 2.99725 D9 0.79011 0.00250 0.00000 0.07022 0.07120 0.86130 D10 0.82763 0.00325 0.00000 0.03559 0.03579 0.86342 D11 -1.23128 -0.00236 0.00000 0.04009 0.03983 -1.19145 D12 2.90251 0.00274 0.00000 0.05319 0.05328 2.95579 D13 2.86653 0.00272 0.00000 0.02330 0.02435 2.89088 D14 0.80762 -0.00290 0.00000 0.02780 0.02840 0.83601 D15 -1.34178 0.00221 0.00000 0.04089 0.04185 -1.29993 D16 -1.53197 -0.01442 0.00000 0.00305 0.00142 -1.53055 D17 1.35398 -0.01358 0.00000 0.13615 0.13772 1.49170 D18 -2.76398 -0.02439 0.00000 0.07285 0.07765 -2.68633 D19 2.18343 0.00006 0.00000 -0.05608 -0.05842 2.12500 D20 -1.21381 0.00090 0.00000 0.07702 0.07788 -1.13593 D21 0.95142 -0.00991 0.00000 0.01372 0.01781 0.96923 D22 -2.18327 -0.00006 0.00000 -0.07141 -0.07105 -2.25433 D23 1.21373 -0.00090 0.00000 -0.06882 -0.06761 1.14612 D24 -0.95154 0.00991 0.00000 0.00703 0.00717 -0.94436 D25 1.53216 0.01442 0.00000 -0.14516 -0.14609 1.38606 D26 -1.35402 0.01358 0.00000 -0.14257 -0.14265 -1.49667 D27 2.76390 0.02439 0.00000 -0.06671 -0.06787 2.69603 D28 -1.27796 -0.00982 0.00000 0.01513 0.01693 -1.26103 D29 2.88126 -0.00796 0.00000 -0.00207 -0.00049 2.88077 D30 0.82978 -0.00726 0.00000 0.01915 0.02036 0.85013 D31 2.41211 0.00195 0.00000 -0.05740 -0.05667 2.35544 D32 0.28814 0.00381 0.00000 -0.07460 -0.07408 0.21406 D33 -1.76334 0.00451 0.00000 -0.05338 -0.05324 -1.81658 D34 -0.38153 -0.00070 0.00000 0.02676 0.02827 -0.35326 D35 2.91326 0.00180 0.00000 0.07437 0.07573 2.98899 D36 3.02705 -0.00315 0.00000 -0.11783 -0.11633 2.91072 D37 0.03866 -0.00065 0.00000 -0.07022 -0.06888 -0.03022 D38 1.55365 -0.01565 0.00000 0.11170 0.11338 1.66703 D39 -2.61079 -0.01120 0.00000 0.04943 0.05234 -2.55845 D40 0.38141 0.00071 0.00000 0.06520 0.06716 0.44857 D41 -2.91339 -0.00180 0.00000 0.01885 0.02126 -2.89213 D42 -3.02694 0.00315 0.00000 0.06860 0.06959 -2.95735 D43 -0.03855 0.00065 0.00000 0.02225 0.02368 -0.01487 D44 -1.55372 0.01565 0.00000 -0.06479 -0.06017 -1.61389 D45 2.61077 0.01120 0.00000 -0.03503 -0.03419 2.57658 D46 -0.79017 -0.00250 0.00000 0.00004 0.00266 -0.78751 D47 1.34172 -0.00221 0.00000 0.01952 0.02099 1.36270 D48 -2.90257 -0.00274 0.00000 0.00304 0.00469 -2.89788 D49 1.28471 -0.00301 0.00000 0.01488 0.01599 1.30070 D50 -2.86659 -0.00272 0.00000 0.03436 0.03431 -2.83227 D51 -0.82769 -0.00325 0.00000 0.01788 0.01802 -0.80967 D52 -2.93957 0.00261 0.00000 0.01032 0.01190 -2.92766 D53 -0.80768 0.00290 0.00000 0.02980 0.03023 -0.77745 D54 1.23122 0.00236 0.00000 0.01332 0.01393 1.24515 Item Value Threshold Converged? Maximum Force 0.034027 0.000450 NO RMS Force 0.008576 0.000300 NO Maximum Displacement 0.362464 0.001800 NO RMS Displacement 0.075443 0.001200 NO Predicted change in Energy= 1.073433D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.342476 -1.241329 0.177844 2 6 0 -0.086242 -1.153964 0.607313 3 6 0 -0.073746 1.142523 0.634213 4 6 0 -1.177772 -1.183396 -0.353492 5 6 0 -1.239773 1.197390 -0.219882 6 6 0 -1.576973 0.018961 -0.902843 7 1 0 1.475948 -2.156486 -0.439783 8 1 0 -0.163688 1.494206 1.660668 9 1 0 -1.655354 2.148552 -0.494797 10 1 0 2.013828 -1.353092 1.048976 11 1 0 -0.264657 -1.544182 1.606663 12 1 0 -1.566659 -2.126141 -0.692952 13 1 0 -2.288295 0.048654 -1.728171 14 6 0 1.755011 -0.024090 -0.651283 15 1 0 1.258306 -0.064675 -1.641834 16 1 0 2.841145 -0.016830 -0.842683 17 6 0 1.321624 1.237644 0.097626 18 1 0 2.035951 1.442549 0.917825 19 1 0 1.381665 2.105450 -0.593876 20 3 0 -2.155407 0.028098 1.476873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494427 0.000000 3 C 2.810108 2.296678 0.000000 4 C 2.576300 1.454459 2.757595 0.000000 5 C 3.574009 2.746588 1.446412 2.385338 0.000000 6 C 3.358481 2.424583 2.425824 1.380873 1.403152 7 H 1.112111 2.131173 3.799800 2.827822 4.321109 8 H 3.456942 2.851027 1.088751 3.500679 2.186898 9 H 4.575011 3.818818 2.188206 3.368966 1.073777 10 H 1.105476 2.155229 3.279953 3.490276 4.324451 11 H 2.171663 1.087567 2.863650 2.192294 3.435598 12 H 3.162948 2.197146 3.830708 1.074819 3.372908 13 H 4.298773 3.427800 3.417841 2.154286 2.166548 14 C 1.529479 2.500178 2.521475 3.167630 3.262951 15 H 2.168600 2.837785 2.900359 2.974195 3.139292 16 H 2.187894 3.459069 3.467263 4.213297 4.303034 17 C 2.480358 2.821640 1.498009 3.508834 2.581314 18 H 2.869090 3.367788 2.149714 4.340489 3.476326 19 H 3.434824 3.771125 2.133929 4.174327 2.799354 20 Li 3.941333 2.536701 2.507057 2.402858 2.254908 6 7 8 9 10 6 C 0.000000 7 H 3.777211 0.000000 8 H 3.278004 4.519718 0.000000 9 H 2.169747 5.323668 2.701716 0.000000 10 H 4.311146 1.775151 3.636324 5.301665 0.000000 11 H 3.234689 2.755461 3.040545 4.470622 2.353513 12 H 2.155371 3.053272 4.540348 4.280203 4.056082 13 H 1.089967 4.548858 4.252976 2.516227 5.309021 14 C 3.341743 2.160954 3.366266 4.046659 2.173503 15 H 2.931195 2.422390 3.919017 3.834512 3.077547 16 H 4.418672 2.569868 4.192734 5.002840 2.459355 17 C 3.299695 3.439876 2.171423 3.169088 2.845370 18 H 4.288898 3.887128 2.322261 4.014931 2.798804 19 H 3.633515 4.265763 2.800840 3.038941 3.880736 20 Li 2.449024 4.651099 2.479959 2.938344 4.412857 11 12 13 14 15 11 H 0.000000 12 H 2.705941 0.000000 13 H 4.213473 2.514392 0.000000 14 C 3.389403 3.931137 4.184890 0.000000 15 H 3.880862 3.623595 3.549461 1.108853 0.000000 16 H 4.240060 4.888798 5.205721 1.102894 1.773785 17 C 3.540062 4.503581 4.216485 1.529922 2.173882 18 H 3.832474 5.320615 5.257694 2.166116 3.070556 19 H 4.568650 5.158371 4.357252 2.162782 2.413063 20 Li 2.462488 3.113762 3.207864 4.452319 4.624757 16 17 18 19 20 16 H 0.000000 17 C 2.183308 0.000000 18 H 2.424359 1.106786 0.000000 19 H 2.587675 1.111246 1.775603 0.000000 20 Li 5.508893 3.931294 4.458777 4.595027 0.000000 Stoichiometry C8H11Li Framework group C1[X(C8H11Li)] Deg. of freedom 54 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 -1.389543 1.185201 0.185886 2 6 0 0.035925 1.147130 0.632991 3 6 0 0.113573 -1.148220 0.624627 4 6 0 1.137590 1.234492 -0.312605 5 6 0 1.291634 -1.143847 -0.214576 6 6 0 1.590811 0.057532 -0.874890 7 1 0 -1.551093 2.104065 -0.419410 8 1 0 0.204227 -1.512274 1.646696 9 1 0 1.747832 -2.073529 -0.498425 10 1 0 -2.075812 1.256793 1.049591 11 1 0 0.186092 1.528210 1.640479 12 1 0 1.493323 2.196999 -0.632401 13 1 0 2.313200 0.068781 -1.691013 14 6 0 -1.743213 -0.034024 -0.667174 15 1 0 -1.235924 0.041636 -1.650275 16 1 0 -2.825694 -0.080826 -0.873136 17 6 0 -1.270022 -1.289473 0.068082 18 1 0 -1.986105 -1.535147 0.875452 19 1 0 -1.287020 -2.147936 -0.637340 20 3 0 2.138817 0.033492 1.511913 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7124110 1.8951590 1.4899859 Standard basis: VSTO-6G (5D, 7F) There are 47 symmetry adapted cartesian basis functions of A symmetry. There are 47 symmetry adapted basis functions of A symmetry. 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 221.0557460931 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= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Further Work\reactants_Li_TS_freezebond_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999773 -0.005901 0.007052 -0.019243 Ang= -2.44 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903779. 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) = 0.107926919809 A.U. after 17 cycles NFock= 16 Conv=0.69D-08 -V/T= 1.0039 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 0.001307359 -0.006618319 -0.003651077 2 6 -0.001800357 0.047538278 0.006109903 3 6 0.000239318 -0.047514205 0.002706853 4 6 0.002689481 -0.007459145 -0.001402428 5 6 0.002072848 0.007921637 -0.003754706 6 6 -0.003576225 0.001002607 -0.002363548 7 1 0.000616248 -0.000301671 0.000727060 8 1 0.000808477 0.002452535 -0.000297109 9 1 -0.000507239 0.000275836 0.001345903 10 1 -0.000445685 0.000273509 0.000401590 11 1 0.000504812 -0.003259320 -0.000916563 12 1 0.000449663 -0.000883067 0.001119861 13 1 0.001105044 0.000150084 -0.000490776 14 6 0.000679680 0.000298821 -0.001810922 15 1 -0.000787350 0.000332060 0.000609831 16 1 -0.000073694 -0.000204975 0.000004048 17 6 0.001851311 0.006315517 -0.001609669 18 1 -0.000077541 0.000192224 0.000093204 19 1 0.000099552 0.000196540 0.000388640 20 3 -0.005155702 -0.000708947 0.002789906 ------------------------------------------------------------------- Cartesian Forces: Max 0.047538278 RMS 0.009038280 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019626490 RMS 0.005358796 Search for a saddle point. Step number 2 out of a maximum of 120 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 --- -0.06253 -0.00200 0.00282 0.00494 0.00668 Eigenvalues --- 0.00898 0.01350 0.01676 0.01778 0.02224 Eigenvalues --- 0.02310 0.02509 0.02957 0.03152 0.03162 Eigenvalues --- 0.03540 0.03550 0.04680 0.05265 0.05685 Eigenvalues --- 0.06036 0.06152 0.06666 0.07158 0.07397 Eigenvalues --- 0.08219 0.09443 0.09761 0.09780 0.10427 Eigenvalues --- 0.12901 0.14205 0.14658 0.15214 0.16897 Eigenvalues --- 0.24618 0.25060 0.25492 0.25540 0.25567 Eigenvalues --- 0.26661 0.26784 0.26864 0.27505 0.27671 Eigenvalues --- 0.28389 0.32648 0.34834 0.36558 0.37538 Eigenvalues --- 0.40487 0.43461 0.46801 0.54978 Eigenvectors required to have negative eigenvalues: D18 D27 D26 D17 D38 1 -0.29726 0.29495 0.26694 -0.26626 -0.23551 D25 D16 D44 D5 D28 1 0.23252 -0.21556 0.21259 0.20134 -0.19691 RFO step: Lambda0=2.667011074D-02 Lambda=-1.28141535D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.727 Iteration 1 RMS(Cart)= 0.10279205 RMS(Int)= 0.00602984 Iteration 2 RMS(Cart)= 0.00776505 RMS(Int)= 0.00208334 Iteration 3 RMS(Cart)= 0.00003207 RMS(Int)= 0.00208311 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00208311 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82406 0.00368 0.00000 -0.01448 -0.01496 2.80910 R2 2.10159 -0.00008 0.00000 0.00614 0.00614 2.10773 R3 2.08905 0.00002 0.00000 0.00050 0.00050 2.08955 R4 2.89030 -0.00974 0.00000 -0.00959 -0.01154 2.87875 R5 2.74853 0.00178 0.00000 -0.02254 -0.02020 2.72832 R6 2.05520 0.00024 0.00000 0.00598 0.00598 2.06118 R7 2.73332 0.00375 0.00000 -0.04162 -0.04345 2.68988 R8 2.05744 0.00045 0.00000 0.00724 0.00724 2.06469 R9 2.83083 0.00322 0.00000 -0.00299 -0.00188 2.82894 R10 2.60947 -0.00472 0.00000 -0.01296 -0.01305 2.59642 R11 2.03111 0.00026 0.00000 0.00902 0.00902 2.04013 R12 4.54074 -0.00643 0.00000 0.14870 0.14638 4.68712 R13 2.65157 -0.00650 0.00000 0.02015 0.01962 2.67119 R14 2.02914 0.00010 0.00000 0.00462 0.00462 2.03376 R15 4.26116 -0.00476 0.00000 -0.06223 -0.06034 4.20082 R16 2.05974 -0.00035 0.00000 -0.00255 -0.00255 2.05719 R17 4.62798 0.00602 0.00000 0.13684 0.13757 4.76555 R18 2.09543 -0.00020 0.00000 -0.00088 -0.00088 2.09455 R19 2.08417 -0.00007 0.00000 0.00197 0.00197 2.08613 R20 2.89113 -0.01106 0.00000 -0.00788 -0.00665 2.88448 R21 2.09152 0.00005 0.00000 0.00270 0.00270 2.09423 R22 2.09995 -0.00008 0.00000 0.00487 0.00487 2.10482 A1 1.89911 -0.00118 0.00000 -0.01506 -0.01293 1.88618 A2 1.93911 -0.00021 0.00000 0.00445 0.00766 1.94678 A3 1.94671 0.00191 0.00000 0.01451 0.00552 1.95223 A4 1.85621 0.00007 0.00000 -0.00633 -0.00747 1.84874 A5 1.89808 0.00117 0.00000 -0.00748 -0.00412 1.89396 A6 1.92180 -0.00181 0.00000 0.00823 0.00985 1.93165 A7 2.12522 -0.00947 0.00000 0.03743 0.03782 2.16303 A8 1.98224 0.00006 0.00000 -0.02221 -0.02124 1.96100 A9 2.06762 0.00426 0.00000 -0.01044 -0.01138 2.05624 A10 2.06901 0.00364 0.00000 0.00040 0.00085 2.06986 A11 2.13766 -0.00778 0.00000 0.03918 0.03890 2.17656 A12 1.97593 -0.00059 0.00000 -0.01944 -0.02028 1.95565 A13 2.05120 -0.00520 0.00000 0.04053 0.03382 2.08502 A14 2.09199 0.00528 0.00000 -0.00044 -0.00616 2.08583 A15 1.36120 -0.00300 0.00000 -0.09490 -0.09433 1.26687 A16 2.13351 0.00001 0.00000 -0.02016 -0.02299 2.11052 A17 2.13602 -0.00562 0.00000 -0.04867 -0.04924 2.08679 A18 2.03676 -0.00493 0.00000 0.01373 0.00843 2.04520 A19 2.09069 0.00516 0.00000 0.01173 0.01379 2.10448 A20 1.43372 -0.00147 0.00000 0.00566 0.00401 1.43773 A21 2.12506 -0.00005 0.00000 -0.01520 -0.01309 2.11196 A22 2.08844 -0.00632 0.00000 -0.11231 -0.11183 1.97662 A23 2.05800 -0.01157 0.00000 0.00013 -0.00288 2.05512 A24 2.11020 0.00572 0.00000 0.00163 0.00260 2.11279 A25 2.09730 0.00559 0.00000 -0.00756 -0.00584 2.09146 A26 2.19141 -0.00045 0.00000 0.03821 0.03787 2.22928 A27 1.91167 0.00670 0.00000 0.00603 0.00537 1.91704 A28 1.94437 0.00501 0.00000 0.00215 0.00521 1.94957 A29 1.89081 -0.01963 0.00000 -0.01050 -0.01458 1.87623 A30 1.86121 -0.00297 0.00000 -0.00371 -0.00436 1.85685 A31 1.91833 0.00607 0.00000 0.01119 0.01293 1.93126 A32 1.93745 0.00552 0.00000 -0.00450 -0.00381 1.93364 A33 1.96800 0.00037 0.00000 0.04368 0.04165 2.00965 A34 1.92569 0.00082 0.00000 -0.00795 -0.00936 1.91633 A35 1.89950 -0.00125 0.00000 -0.02151 -0.01919 1.88031 A36 1.90987 -0.00191 0.00000 -0.00528 -0.00342 1.90644 A37 1.90088 0.00209 0.00000 -0.00617 -0.00687 1.89401 A38 1.85636 -0.00012 0.00000 -0.00574 -0.00619 1.85017 A39 1.07361 -0.00518 0.00000 -0.01256 -0.01446 1.05915 D1 -0.95751 0.00506 0.00000 -0.19045 -0.18918 -1.14669 D2 1.69304 -0.00433 0.00000 -0.18473 -0.18288 1.51016 D3 -2.99539 0.00581 0.00000 -0.17621 -0.17667 3.11112 D4 -0.34484 -0.00358 0.00000 -0.17049 -0.17037 -0.51521 D5 1.13637 0.00693 0.00000 -0.20055 -0.19929 0.93708 D6 -2.49627 -0.00247 0.00000 -0.19483 -0.19298 -2.68925 D7 -1.23107 0.00190 0.00000 0.09252 0.09339 -1.13768 D8 2.99725 -0.00169 0.00000 0.09200 0.09219 3.08944 D9 0.86130 0.00142 0.00000 0.10332 0.10340 0.96471 D10 0.86342 0.00238 0.00000 0.07795 0.07809 0.94150 D11 -1.19145 -0.00121 0.00000 0.07742 0.07689 -1.11456 D12 2.95579 0.00191 0.00000 0.08875 0.08810 3.04389 D13 2.89088 0.00213 0.00000 0.07063 0.07219 2.96307 D14 0.83601 -0.00147 0.00000 0.07011 0.07099 0.90701 D15 -1.29993 0.00165 0.00000 0.08143 0.08221 -1.21773 D16 -1.53055 -0.01016 0.00000 -0.01222 -0.01207 -1.54262 D17 1.49170 -0.00928 0.00000 0.16913 0.17125 1.66294 D18 -2.68633 -0.01692 0.00000 0.06142 0.06664 -2.61968 D19 2.12500 0.00105 0.00000 -0.01598 -0.01710 2.10790 D20 -1.13593 0.00193 0.00000 0.16537 0.16621 -0.96972 D21 0.96923 -0.00571 0.00000 0.05766 0.06161 1.03084 D22 -2.25433 -0.00117 0.00000 -0.14086 -0.14044 -2.39476 D23 1.14612 -0.00189 0.00000 -0.18092 -0.17998 0.96614 D24 -0.94436 0.00545 0.00000 -0.05540 -0.05392 -0.99828 D25 1.38606 0.00982 0.00000 -0.18173 -0.18288 1.20318 D26 -1.49667 0.00909 0.00000 -0.22179 -0.22243 -1.71911 D27 2.69603 0.01643 0.00000 -0.09628 -0.09637 2.59966 D28 -1.26103 -0.00779 0.00000 -0.02282 -0.02017 -1.28120 D29 2.88077 -0.00619 0.00000 -0.04112 -0.03877 2.84200 D30 0.85013 -0.00577 0.00000 -0.01717 -0.01547 0.83466 D31 2.35544 0.00142 0.00000 -0.06579 -0.06440 2.29104 D32 0.21406 0.00303 0.00000 -0.08409 -0.08300 0.13106 D33 -1.81658 0.00344 0.00000 -0.06014 -0.05970 -1.87628 D34 -0.35326 -0.00056 0.00000 0.04737 0.04943 -0.30382 D35 2.98899 0.00033 0.00000 0.08079 0.08192 3.07091 D36 2.91072 -0.00183 0.00000 -0.14018 -0.13784 2.77288 D37 -0.03022 -0.00094 0.00000 -0.10676 -0.10536 -0.13558 D38 1.66703 -0.01148 0.00000 0.11084 0.10893 1.77596 D39 -2.55845 -0.00755 0.00000 0.04828 0.05060 -2.50784 D40 0.44857 0.00049 0.00000 0.09477 0.09570 0.54427 D41 -2.89213 -0.00035 0.00000 0.06269 0.06463 -2.82750 D42 -2.95735 0.00204 0.00000 0.14008 0.13973 -2.81763 D43 -0.01487 0.00119 0.00000 0.10801 0.10866 0.09379 D44 -1.61389 0.01124 0.00000 -0.03025 -0.02525 -1.63914 D45 2.57658 0.00715 0.00000 -0.02825 -0.02820 2.54837 D46 -0.78751 -0.00182 0.00000 0.02645 0.03003 -0.75748 D47 1.36270 -0.00190 0.00000 0.04274 0.04501 1.40771 D48 -2.89788 -0.00193 0.00000 0.02952 0.03200 -2.86588 D49 1.30070 -0.00199 0.00000 0.03399 0.03520 1.33590 D50 -2.83227 -0.00207 0.00000 0.05028 0.05019 -2.78209 D51 -0.80967 -0.00210 0.00000 0.03706 0.03718 -0.77250 D52 -2.92766 0.00151 0.00000 0.03366 0.03555 -2.89212 D53 -0.77745 0.00143 0.00000 0.04995 0.05053 -0.72692 D54 1.24515 0.00140 0.00000 0.03672 0.03752 1.28267 Item Value Threshold Converged? Maximum Force 0.019626 0.000450 NO RMS Force 0.005359 0.000300 NO Maximum Displacement 0.400817 0.001800 NO RMS Displacement 0.103759 0.001200 NO Predicted change in Energy= 6.091958D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.349507 -1.225461 0.253887 2 6 0 -0.107607 -1.203436 0.547224 3 6 0 -0.069280 1.185036 0.614717 4 6 0 -1.133270 -1.150155 -0.467487 5 6 0 -1.271019 1.210609 -0.147712 6 6 0 -1.564151 0.069977 -0.929445 7 1 0 1.582175 -2.181257 -0.271802 8 1 0 -0.092818 1.560065 1.640651 9 1 0 -1.814300 2.129782 -0.282694 10 1 0 1.950407 -1.235639 1.182047 11 1 0 -0.348718 -1.697810 1.489113 12 1 0 -1.591813 -2.066028 -0.808707 13 1 0 -2.288205 0.140009 -1.739337 14 6 0 1.764964 -0.066414 -0.643145 15 1 0 1.291290 -0.173355 -1.639501 16 1 0 2.855187 -0.054598 -0.816193 17 6 0 1.309819 1.223812 0.033658 18 1 0 2.040491 1.501277 0.819327 19 1 0 1.338725 2.046257 -0.716908 20 3 0 -2.023994 -0.012828 1.548714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486510 0.000000 3 C 2.820222 2.389733 0.000000 4 C 2.586549 1.443767 2.785024 0.000000 5 C 3.600400 2.768407 1.423421 2.386302 0.000000 6 C 3.401152 2.433855 2.421246 1.373967 1.413533 7 H 1.115361 2.117144 3.852940 2.911203 4.434058 8 H 3.429660 2.971993 1.092584 3.587768 2.169912 9 H 4.642763 3.835611 2.177839 3.354987 1.076221 10 H 1.105742 2.153939 3.203227 3.498190 4.257930 11 H 2.152409 1.090732 3.025468 2.178011 3.462476 12 H 3.238368 2.187575 3.861821 1.079591 3.358001 13 H 4.366967 3.433398 3.399600 2.148488 2.171203 14 C 1.523371 2.493255 2.552018 3.099212 3.330681 15 H 2.166849 2.792803 2.962748 2.864655 3.272036 16 H 2.187021 3.457872 3.483777 4.150859 4.367287 17 C 2.459474 2.857338 1.497013 3.443189 2.587237 18 H 2.869195 3.464655 2.143130 4.331136 3.462044 19 H 3.412726 3.774972 2.120709 4.048460 2.798760 20 Li 3.811504 2.468415 2.475507 2.480316 2.222978 6 7 8 9 10 6 C 0.000000 7 H 3.924272 0.000000 8 H 3.315203 4.523336 0.000000 9 H 2.173398 5.488279 2.643356 0.000000 10 H 4.302922 1.772982 3.492999 5.257807 0.000000 11 H 3.232920 2.657610 3.271421 4.465164 2.365136 12 H 2.139593 3.221140 4.625461 4.234502 4.147285 13 H 1.088616 4.745711 4.273243 2.511094 5.328482 14 C 3.344185 2.154963 3.363408 4.214775 2.175500 15 H 2.952445 2.446811 3.959785 4.097566 3.086100 16 H 4.422543 2.537636 4.163406 5.182687 2.491274 17 C 3.243240 3.429574 2.159371 3.268176 2.788915 18 H 4.254440 3.868032 2.286708 4.058186 2.762315 19 H 3.518174 4.257847 2.800675 3.183879 3.840706 20 Li 2.521822 4.584846 2.492365 2.826448 4.174395 11 12 13 14 15 11 H 0.000000 12 H 2.638342 0.000000 13 H 4.190714 2.493518 0.000000 14 C 3.416962 3.910732 4.203859 0.000000 15 H 3.847313 3.547494 3.594572 1.108390 0.000000 16 H 4.275464 4.880750 5.229202 1.103934 1.771359 17 C 3.661280 4.466777 4.154987 1.526402 2.179881 18 H 4.048591 5.345072 5.209359 2.161573 3.067822 19 H 4.661763 5.050483 4.223005 2.156502 2.404185 20 Li 2.376818 3.155922 3.302188 4.377593 4.602346 16 17 18 19 20 16 H 0.000000 17 C 2.178243 0.000000 18 H 2.399876 1.108217 0.000000 19 H 2.592895 1.113822 1.774682 0.000000 20 Li 5.422263 3.865098 4.398244 4.547610 0.000000 Stoichiometry C8H11Li Framework group C1[X(C8H11Li)] Deg. of freedom 54 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 -1.452550 1.095549 0.264588 2 6 0 -0.005815 1.198729 0.590203 3 6 0 0.172034 -1.184324 0.605989 4 6 0 1.041072 1.262119 -0.402004 5 6 0 1.386523 -1.083268 -0.129493 6 6 0 1.590618 0.097073 -0.879970 7 1 0 -1.760396 2.038310 -0.245768 8 1 0 0.208525 -1.579418 1.623982 9 1 0 2.013868 -1.946093 -0.271702 10 1 0 -2.070824 1.029713 1.178955 11 1 0 0.169895 1.690884 1.547598 12 1 0 1.421264 2.223425 -0.713226 13 1 0 2.334528 0.111719 -1.674620 14 6 0 -1.742269 -0.075195 -0.666047 15 1 0 -1.259924 0.097312 -1.648957 16 1 0 -2.823104 -0.181645 -0.863870 17 6 0 -1.185581 -1.334291 -0.006743 18 1 0 -1.903952 -1.694948 0.756154 19 1 0 -1.124082 -2.138313 -0.775096 20 3 0 1.990002 0.163569 1.609138 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6729230 1.9043096 1.4990297 Standard basis: VSTO-6G (5D, 7F) There are 47 symmetry adapted cartesian basis functions of A symmetry. There are 47 symmetry adapted basis functions of A symmetry. 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 220.8974102469 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= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Further Work\reactants_Li_TS_freezebond_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999688 0.000072 0.004187 -0.024619 Ang= 2.86 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903779. 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) = 0.113956885333 A.U. after 17 cycles NFock= 16 Conv=0.85D-08 -V/T= 1.0041 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 0.002462990 -0.008432378 -0.005506850 2 6 -0.006958946 0.024643676 0.010227733 3 6 -0.002393519 -0.023565699 0.003460726 4 6 0.004520155 -0.008465888 0.001968531 5 6 0.008951386 0.011213109 -0.007240735 6 6 -0.006808404 0.001931744 -0.003754558 7 1 0.000791619 -0.000116498 0.001128137 8 1 0.000349449 0.003627949 -0.001008079 9 1 -0.001947768 -0.000259345 0.002551817 10 1 -0.000816775 0.000869483 0.000469163 11 1 0.000800490 -0.006171227 -0.002812222 12 1 0.000506860 -0.001672725 0.000411293 13 1 0.001927389 0.000452528 -0.000799605 14 6 0.002020081 0.001222521 -0.001555754 15 1 -0.001171245 0.000717807 0.000703914 16 1 -0.000232145 -0.000319543 0.000001921 17 6 0.001796746 0.007426921 -0.003199600 18 1 -0.000189261 -0.000247980 0.000109901 19 1 -0.000029622 0.000204576 0.000599387 20 3 -0.003579478 -0.003059031 0.004244879 ------------------------------------------------------------------- Cartesian Forces: Max 0.024643676 RMS 0.005862088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006943351 RMS 0.002137189 Search for a saddle point. Step number 3 out of a maximum of 120 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 --- -0.06910 0.00108 0.00308 0.00397 0.00774 Eigenvalues --- 0.00899 0.01384 0.01688 0.01806 0.02209 Eigenvalues --- 0.02332 0.02512 0.02964 0.03142 0.03196 Eigenvalues --- 0.03542 0.03548 0.04687 0.05189 0.05672 Eigenvalues --- 0.05978 0.06135 0.06660 0.07147 0.07390 Eigenvalues --- 0.08230 0.09427 0.09699 0.09757 0.10362 Eigenvalues --- 0.12788 0.14126 0.14553 0.15147 0.16859 Eigenvalues --- 0.24590 0.25056 0.25492 0.25539 0.25566 Eigenvalues --- 0.26657 0.26774 0.26838 0.27493 0.27660 Eigenvalues --- 0.28374 0.32631 0.34740 0.36449 0.37501 Eigenvalues --- 0.40448 0.43357 0.46696 0.54906 Eigenvectors required to have negative eigenvalues: D18 D27 D26 D17 D38 1 0.30994 -0.29682 -0.27644 0.27082 0.23831 D25 D16 D5 D28 D44 1 -0.23492 0.20826 -0.20199 0.19315 -0.18938 RFO step: Lambda0=4.112883465D-03 Lambda=-9.44691757D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.736 Iteration 1 RMS(Cart)= 0.04238232 RMS(Int)= 0.00230049 Iteration 2 RMS(Cart)= 0.00175740 RMS(Int)= 0.00099740 Iteration 3 RMS(Cart)= 0.00000280 RMS(Int)= 0.00099739 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00099739 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80910 0.00433 0.00000 0.01293 0.01251 2.82160 R2 2.10773 -0.00027 0.00000 -0.00396 -0.00396 2.10376 R3 2.08955 -0.00006 0.00000 0.00189 0.00189 2.09144 R4 2.87875 0.00087 0.00000 0.00294 0.00295 2.88171 R5 2.72832 -0.00117 0.00000 -0.01830 -0.01915 2.70917 R6 2.06118 0.00019 0.00000 0.00621 0.00621 2.06740 R7 2.68988 0.00008 0.00000 -0.01337 -0.01253 2.67735 R8 2.06469 0.00029 0.00000 0.00189 0.00189 2.06657 R9 2.82894 0.00225 0.00000 0.00965 0.00992 2.83886 R10 2.59642 0.00403 0.00000 0.02707 0.02749 2.62391 R11 2.04013 0.00107 0.00000 0.00448 0.00448 2.04461 R12 4.68712 -0.00266 0.00000 -0.10213 -0.10238 4.58474 R13 2.67119 0.00054 0.00000 -0.01526 -0.01469 2.65650 R14 2.03376 0.00044 0.00000 0.00161 0.00161 2.03537 R15 4.20082 0.00315 0.00000 0.21026 0.20965 4.41047 R16 2.05719 -0.00066 0.00000 -0.00679 -0.00679 2.05040 R17 4.76555 0.00296 0.00000 0.10530 0.10588 4.87144 R18 2.09455 -0.00020 0.00000 -0.00009 -0.00009 2.09446 R19 2.08613 -0.00023 0.00000 -0.00211 -0.00211 2.08402 R20 2.88448 -0.00206 0.00000 0.00042 0.00002 2.88450 R21 2.09423 -0.00011 0.00000 -0.00230 -0.00230 2.09193 R22 2.10482 -0.00025 0.00000 -0.00055 -0.00055 2.10427 A1 1.88618 -0.00001 0.00000 0.00242 0.00238 1.88856 A2 1.94678 -0.00078 0.00000 -0.01535 -0.01558 1.93120 A3 1.95223 0.00091 0.00000 0.01258 0.01266 1.96489 A4 1.84874 0.00002 0.00000 0.00029 0.00035 1.84909 A5 1.89396 0.00052 0.00000 0.01097 0.01069 1.90465 A6 1.93165 -0.00065 0.00000 -0.01045 -0.01031 1.92134 A7 2.16303 -0.00694 0.00000 0.00061 -0.00132 2.16171 A8 1.96100 0.00166 0.00000 -0.03046 -0.03133 1.92966 A9 2.05624 0.00235 0.00000 -0.00878 -0.00975 2.04649 A10 2.06986 0.00152 0.00000 0.00780 0.00652 2.07638 A11 2.17656 -0.00415 0.00000 -0.02644 -0.02634 2.15023 A12 1.95565 0.00052 0.00000 -0.00386 -0.00460 1.95105 A13 2.08502 -0.00146 0.00000 0.01434 0.01491 2.09993 A14 2.08583 0.00112 0.00000 -0.00739 -0.00857 2.07727 A15 1.26687 -0.00087 0.00000 -0.03934 -0.04031 1.22656 A16 2.11052 0.00034 0.00000 -0.00822 -0.00781 2.10271 A17 2.08679 -0.00166 0.00000 -0.05353 -0.05338 2.03341 A18 2.04520 -0.00118 0.00000 0.01442 0.01114 2.05633 A19 2.10448 0.00144 0.00000 0.01545 0.00876 2.11325 A20 1.43773 0.00068 0.00000 -0.05954 -0.05831 1.37942 A21 2.11196 0.00009 0.00000 0.00573 0.00097 2.11293 A22 1.97662 -0.00255 0.00000 -0.06873 -0.06877 1.90785 A23 2.05512 -0.00420 0.00000 -0.00914 -0.00800 2.04712 A24 2.11279 0.00220 0.00000 0.00020 -0.00031 2.11249 A25 2.09146 0.00213 0.00000 0.01151 0.01087 2.10233 A26 2.22928 0.00011 0.00000 0.05246 0.05137 2.28064 A27 1.91704 0.00189 0.00000 0.00524 0.00573 1.92278 A28 1.94957 0.00074 0.00000 -0.00245 -0.00267 1.94690 A29 1.87623 -0.00435 0.00000 -0.00781 -0.00832 1.86791 A30 1.85685 -0.00037 0.00000 0.00485 0.00477 1.86162 A31 1.93126 0.00072 0.00000 -0.00768 -0.00774 1.92351 A32 1.93364 0.00152 0.00000 0.00792 0.00829 1.94193 A33 2.00965 -0.00159 0.00000 -0.00394 -0.00368 2.00597 A34 1.91633 0.00087 0.00000 0.00641 0.00670 1.92303 A35 1.88031 -0.00020 0.00000 -0.01231 -0.01276 1.86755 A36 1.90644 -0.00038 0.00000 0.00422 0.00367 1.91012 A37 1.89401 0.00167 0.00000 0.00536 0.00569 1.89971 A38 1.85017 -0.00026 0.00000 0.00033 0.00036 1.85053 A39 1.05915 -0.00042 0.00000 -0.00836 -0.00959 1.04956 D1 -1.14669 0.00226 0.00000 -0.05978 -0.06024 -1.20693 D2 1.51016 -0.00323 0.00000 -0.14795 -0.14783 1.36234 D3 3.11112 0.00268 0.00000 -0.05305 -0.05348 3.05764 D4 -0.51521 -0.00281 0.00000 -0.14121 -0.14106 -0.65627 D5 0.93708 0.00345 0.00000 -0.03714 -0.03760 0.89948 D6 -2.68925 -0.00204 0.00000 -0.12531 -0.12519 -2.81443 D7 -1.13768 0.00038 0.00000 0.03218 0.03194 -1.10574 D8 3.08944 -0.00083 0.00000 0.02432 0.02399 3.11343 D9 0.96471 -0.00028 0.00000 0.02119 0.02086 0.98557 D10 0.94150 0.00126 0.00000 0.04989 0.04992 0.99142 D11 -1.11456 0.00005 0.00000 0.04203 0.04196 -1.07259 D12 3.04389 0.00059 0.00000 0.03890 0.03884 3.08273 D13 2.96307 0.00123 0.00000 0.05082 0.05075 3.01382 D14 0.90701 0.00002 0.00000 0.04296 0.04280 0.94981 D15 -1.21773 0.00056 0.00000 0.03983 0.03967 -1.17805 D16 -1.54262 -0.00338 0.00000 0.04988 0.04962 -1.49300 D17 1.66294 -0.00336 0.00000 0.07270 0.07213 1.73507 D18 -2.61968 -0.00578 0.00000 -0.00718 -0.00722 -2.62690 D19 2.10790 0.00275 0.00000 0.14769 0.14770 2.25560 D20 -0.96972 0.00277 0.00000 0.17051 0.17021 -0.79951 D21 1.03084 0.00034 0.00000 0.09063 0.09086 1.12170 D22 -2.39476 -0.00051 0.00000 -0.03146 -0.03114 -2.42590 D23 0.96614 -0.00226 0.00000 -0.21078 -0.21138 0.75476 D24 -0.99828 0.00017 0.00000 -0.09743 -0.09794 -1.09622 D25 1.20318 0.00489 0.00000 0.02888 0.02970 1.23288 D26 -1.71911 0.00314 0.00000 -0.15044 -0.15054 -1.86965 D27 2.59966 0.00557 0.00000 -0.03708 -0.03711 2.56256 D28 -1.28120 -0.00376 0.00000 0.00168 0.00089 -1.28031 D29 2.84200 -0.00277 0.00000 -0.00616 -0.00666 2.83534 D30 0.83466 -0.00281 0.00000 -0.00316 -0.00357 0.83109 D31 2.29104 0.00101 0.00000 0.05548 0.05484 2.34588 D32 0.13106 0.00201 0.00000 0.04764 0.04728 0.17834 D33 -1.87628 0.00196 0.00000 0.05064 0.05038 -1.82590 D34 -0.30382 0.00092 0.00000 -0.00609 -0.00668 -0.31050 D35 3.07091 0.00002 0.00000 -0.01998 -0.02072 3.05019 D36 2.77288 0.00093 0.00000 -0.02920 -0.02953 2.74335 D37 -0.13558 0.00003 0.00000 -0.04308 -0.04357 -0.17915 D38 1.77596 -0.00418 0.00000 0.02141 0.02032 1.79628 D39 -2.50784 -0.00317 0.00000 -0.00143 0.00005 -2.50780 D40 0.54427 -0.00032 0.00000 -0.02188 -0.02211 0.52216 D41 -2.82750 0.00060 0.00000 -0.00970 -0.00969 -2.83719 D42 -2.81763 0.00162 0.00000 0.15955 0.15913 -2.65850 D43 0.09379 0.00253 0.00000 0.17174 0.17155 0.26534 D44 -1.63914 0.00398 0.00000 -0.03814 -0.03904 -1.67818 D45 2.54837 0.00236 0.00000 -0.02360 -0.02545 2.52293 D46 -0.75748 -0.00066 0.00000 -0.00927 -0.00992 -0.76740 D47 1.40771 -0.00098 0.00000 -0.00028 -0.00078 1.40694 D48 -2.86588 -0.00059 0.00000 0.00527 0.00476 -2.86112 D49 1.33590 -0.00063 0.00000 -0.01217 -0.01247 1.32344 D50 -2.78209 -0.00095 0.00000 -0.00318 -0.00332 -2.78541 D51 -0.77250 -0.00056 0.00000 0.00237 0.00221 -0.77028 D52 -2.89212 0.00032 0.00000 -0.00603 -0.00626 -2.89838 D53 -0.72692 0.00000 0.00000 0.00296 0.00288 -0.72404 D54 1.28267 0.00039 0.00000 0.00851 0.00842 1.29109 Item Value Threshold Converged? Maximum Force 0.006943 0.000450 NO RMS Force 0.002137 0.000300 NO Maximum Displacement 0.206451 0.001800 NO RMS Displacement 0.042665 0.001200 NO Predicted change in Energy=-4.080468D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.337381 -1.215611 0.265582 2 6 0 -0.127657 -1.207094 0.553722 3 6 0 -0.069046 1.197110 0.605323 4 6 0 -1.140351 -1.135791 -0.458535 5 6 0 -1.240664 1.233213 -0.190481 6 6 0 -1.549935 0.094637 -0.954780 7 1 0 1.590058 -2.183213 -0.223554 8 1 0 -0.099260 1.623106 1.612070 9 1 0 -1.854294 2.117176 -0.236869 10 1 0 1.920271 -1.188993 1.206010 11 1 0 -0.348124 -1.807059 1.441593 12 1 0 -1.635902 -2.045701 -0.770197 13 1 0 -2.253081 0.159626 -1.778576 14 6 0 1.761508 -0.069096 -0.646033 15 1 0 1.276380 -0.169713 -1.637469 16 1 0 2.849779 -0.074789 -0.824456 17 6 0 1.317976 1.226090 0.029025 18 1 0 2.050723 1.503693 0.810992 19 1 0 1.341914 2.048991 -0.720782 20 3 0 -1.950285 -0.106739 1.583821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493129 0.000000 3 C 2.813305 2.405472 0.000000 4 C 2.582610 1.433631 2.778834 0.000000 5 C 3.584836 2.783473 1.416790 2.386231 0.000000 6 C 3.397444 2.448051 2.417105 1.388515 1.405758 7 H 1.113263 2.123090 3.855678 2.933844 4.436896 8 H 3.454747 3.021744 1.093584 3.603165 2.168873 9 H 4.641844 3.828457 2.177824 3.337761 1.077072 10 H 1.106740 2.149376 3.164127 3.484386 4.220045 11 H 2.138630 1.094019 3.130857 2.165343 3.564203 12 H 3.256118 2.175046 3.855246 1.081961 3.353142 13 H 4.354455 3.438745 3.395491 2.158421 2.167862 14 C 1.524933 2.510656 2.553448 3.097383 3.304024 15 H 2.172378 2.801571 2.951016 2.857234 3.224514 16 H 2.185636 3.470823 3.490206 4.144969 4.341027 17 C 2.453210 2.878463 1.502262 3.443773 2.568049 18 H 2.863728 3.487104 2.151677 4.331458 3.450991 19 H 3.410361 3.792900 2.115435 4.046388 2.759787 20 Li 3.711617 2.365134 2.489285 2.426141 2.333919 6 7 8 9 10 6 C 0.000000 7 H 3.947511 0.000000 8 H 3.321053 4.550975 0.000000 9 H 2.167646 5.509726 2.596696 0.000000 10 H 4.284746 1.772334 3.485870 5.221111 0.000000 11 H 3.286852 2.582780 3.443404 4.526080 2.362863 12 H 2.150003 3.274835 4.636444 4.202580 4.157609 13 H 1.085025 4.762006 4.275185 2.523469 5.305035 14 C 3.329833 2.162724 3.380093 4.245141 2.170124 15 H 2.919589 2.480268 3.958042 4.122216 3.088511 16 H 4.404903 2.528523 4.185252 5.222861 2.495641 17 C 3.236197 3.429457 2.161530 3.305758 2.753303 18 H 4.250661 3.856912 2.297479 4.089442 2.724631 19 H 3.498149 4.268532 2.774988 3.233352 3.812029 20 Li 2.577853 4.484682 2.533665 2.875748 4.036734 11 12 13 14 15 11 H 0.000000 12 H 2.570474 0.000000 13 H 4.226843 2.502240 0.000000 14 C 3.439367 3.932529 4.177546 0.000000 15 H 3.847147 3.571118 3.547601 1.108341 0.000000 16 H 4.285128 4.899875 5.196583 1.102815 1.773580 17 C 3.737811 4.479819 4.142128 1.526411 2.174213 18 H 4.136811 5.356264 5.199530 2.163384 3.065103 19 H 4.732993 5.063234 4.196739 2.160542 2.401512 20 Li 2.340563 3.065911 3.386495 4.330251 4.559829 16 17 18 19 20 16 H 0.000000 17 C 2.183377 0.000000 18 H 2.409312 1.107002 0.000000 19 H 2.606693 1.113531 1.773723 0.000000 20 Li 5.370422 3.856858 4.381646 4.560367 0.000000 Stoichiometry C8H11Li Framework group C1[X(C8H11Li)] Deg. of freedom 54 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 -1.424118 1.117470 0.234453 2 6 0 0.028198 1.225041 0.564057 3 6 0 0.154593 -1.175987 0.637455 4 6 0 1.072308 1.225051 -0.418355 5 6 0 1.348075 -1.126898 -0.124442 6 6 0 1.590227 0.026481 -0.890754 7 1 0 -1.736720 2.058787 -0.271073 8 1 0 0.188511 -1.590745 1.648766 9 1 0 2.029445 -1.960807 -0.144790 10 1 0 -2.030226 1.052709 1.158202 11 1 0 0.175664 1.847004 1.451916 12 1 0 1.504691 2.168356 -0.724722 13 1 0 2.319894 0.010144 -1.693623 14 6 0 -1.731504 -0.065385 -0.677573 15 1 0 -1.227078 0.065166 -1.655801 16 1 0 -2.811310 -0.145654 -0.886806 17 6 0 -1.208711 -1.317047 0.022399 18 1 0 -1.940116 -1.644870 0.785963 19 1 0 -1.147051 -2.144947 -0.719714 20 3 0 1.899963 0.277499 1.656083 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6367863 1.9212060 1.5102317 Standard basis: VSTO-6G (5D, 7F) There are 47 symmetry adapted cartesian basis functions of A symmetry. There are 47 symmetry adapted basis functions of A symmetry. 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 220.8628243967 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= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Further Work\reactants_Li_TS_freezebond_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999853 0.014766 0.003485 0.007972 Ang= 1.96 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903779. 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) = 0.110559590761 A.U. after 17 cycles NFock= 16 Conv=0.41D-08 -V/T= 1.0040 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 0.001095676 -0.003550398 -0.002312085 2 6 -0.004165833 0.007802693 0.005410422 3 6 -0.005696761 -0.005874255 -0.000243244 4 6 0.002860895 -0.001227123 -0.002056819 5 6 0.011714555 0.008461712 0.002311703 6 6 -0.003693451 -0.007553669 -0.002403134 7 1 0.000118175 0.000106375 0.000400619 8 1 -0.000128329 0.003123338 -0.001830711 9 1 -0.001701152 0.000074580 0.001761194 10 1 -0.000182922 0.000376411 0.000345905 11 1 0.000855894 -0.005528926 -0.002510395 12 1 -0.000740673 -0.000615383 -0.000116028 13 1 0.000914550 0.000037979 -0.000535718 14 6 -0.000079117 0.000168198 -0.000397267 15 1 -0.000771605 -0.000111041 0.000692460 16 1 -0.000136846 0.000138747 -0.000078090 17 6 -0.000191608 0.003866591 -0.001807963 18 1 -0.000563950 -0.000434328 0.000646113 19 1 0.000610371 0.000133910 0.000445515 20 3 -0.000117872 0.000604589 0.002277524 ------------------------------------------------------------------- Cartesian Forces: Max 0.011714555 RMS 0.003120321 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006836882 RMS 0.001252295 Search for a saddle point. Step number 4 out of a maximum of 120 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 --- -0.07569 0.00112 0.00354 0.00550 0.00897 Eigenvalues --- 0.01245 0.01518 0.01680 0.01817 0.02254 Eigenvalues --- 0.02350 0.02520 0.02981 0.03150 0.03293 Eigenvalues --- 0.03548 0.03562 0.04691 0.05135 0.05617 Eigenvalues --- 0.05931 0.06128 0.06660 0.07149 0.07389 Eigenvalues --- 0.08274 0.09429 0.09757 0.09794 0.10423 Eigenvalues --- 0.12778 0.14124 0.14516 0.15116 0.16877 Eigenvalues --- 0.24590 0.25059 0.25491 0.25538 0.25566 Eigenvalues --- 0.26659 0.26771 0.26832 0.27495 0.27654 Eigenvalues --- 0.28374 0.32631 0.34724 0.36494 0.37569 Eigenvalues --- 0.40466 0.43376 0.46775 0.54888 Eigenvectors required to have negative eigenvalues: D18 D27 D26 D17 D38 1 -0.30664 0.29399 0.29048 -0.26937 -0.23228 D25 D16 D44 D5 D28 1 0.21371 -0.20531 0.19798 0.19562 -0.18129 RFO step: Lambda0=5.631877034D-05 Lambda=-4.44659876D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03866874 RMS(Int)= 0.00363360 Iteration 2 RMS(Cart)= 0.00357913 RMS(Int)= 0.00183477 Iteration 3 RMS(Cart)= 0.00001994 RMS(Int)= 0.00183464 Iteration 4 RMS(Cart)= 0.00000016 RMS(Int)= 0.00183464 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82160 0.00069 0.00000 0.03027 0.03042 2.85202 R2 2.10376 -0.00024 0.00000 -0.00680 -0.00680 2.09697 R3 2.09144 0.00021 0.00000 0.00026 0.00026 2.09169 R4 2.88171 0.00161 0.00000 0.00270 0.00270 2.88441 R5 2.70917 -0.00140 0.00000 0.01467 0.01511 2.72428 R6 2.06740 0.00082 0.00000 0.00441 0.00441 2.07181 R7 2.67735 -0.00646 0.00000 -0.02486 -0.02527 2.65208 R8 2.06657 -0.00047 0.00000 0.00718 0.00718 2.07375 R9 2.83886 -0.00028 0.00000 0.01321 0.01312 2.85198 R10 2.62391 -0.00135 0.00000 -0.02201 -0.02204 2.60188 R11 2.04461 0.00089 0.00000 0.00253 0.00253 2.04714 R12 4.58474 0.00168 0.00000 0.13590 0.13492 4.71966 R13 2.65650 0.00684 0.00000 0.03909 0.03919 2.69569 R14 2.03537 0.00095 0.00000 0.00073 0.00073 2.03610 R15 4.41047 0.00117 0.00000 -0.05475 -0.05471 4.35576 R16 2.05040 -0.00018 0.00000 -0.00613 -0.00613 2.04427 R17 4.87144 0.00066 0.00000 0.05627 0.05690 4.92834 R18 2.09446 -0.00027 0.00000 0.00026 0.00026 2.09472 R19 2.08402 -0.00012 0.00000 -0.00313 -0.00313 2.08089 R20 2.88450 0.00141 0.00000 -0.00242 -0.00213 2.88237 R21 2.09193 -0.00003 0.00000 -0.00097 -0.00097 2.09096 R22 2.10427 -0.00019 0.00000 -0.00575 -0.00575 2.09852 A1 1.88856 0.00051 0.00000 0.00174 0.00197 1.89053 A2 1.93120 -0.00016 0.00000 -0.00891 -0.00890 1.92230 A3 1.96489 -0.00077 0.00000 -0.00313 -0.00365 1.96124 A4 1.84909 -0.00008 0.00000 0.00607 0.00603 1.85511 A5 1.90465 0.00023 0.00000 0.01070 0.01100 1.91565 A6 1.92134 0.00032 0.00000 -0.00541 -0.00551 1.91583 A7 2.16171 -0.00223 0.00000 -0.08147 -0.08858 2.07314 A8 1.92966 0.00090 0.00000 -0.02921 -0.03953 1.89013 A9 2.04649 0.00002 0.00000 -0.01039 -0.02265 2.02384 A10 2.07638 -0.00024 0.00000 -0.00615 -0.00833 2.06806 A11 2.15023 -0.00114 0.00000 -0.02039 -0.02356 2.12667 A12 1.95105 0.00061 0.00000 -0.02585 -0.02750 1.92354 A13 2.09993 0.00059 0.00000 -0.02084 -0.02228 2.07766 A14 2.07727 -0.00008 0.00000 0.00064 0.00058 2.07785 A15 1.22656 -0.00049 0.00000 -0.05492 -0.05607 1.17049 A16 2.10271 -0.00051 0.00000 0.01537 0.01505 2.11776 A17 2.03341 0.00088 0.00000 0.01836 0.01852 2.05193 A18 2.05633 0.00011 0.00000 -0.00052 -0.00200 2.05433 A19 2.11325 -0.00044 0.00000 0.01166 0.01072 2.12396 A20 1.37942 0.00048 0.00000 -0.02924 -0.02900 1.35042 A21 2.11293 0.00038 0.00000 -0.00844 -0.00870 2.10423 A22 1.90785 -0.00019 0.00000 -0.07333 -0.07332 1.83453 A23 2.04712 0.00022 0.00000 -0.01061 -0.01090 2.03622 A24 2.11249 -0.00019 0.00000 0.02093 0.02063 2.13312 A25 2.10233 0.00018 0.00000 -0.00118 -0.00142 2.10090 A26 2.28064 0.00049 0.00000 0.03556 0.03435 2.31499 A27 1.92278 -0.00075 0.00000 -0.00556 -0.00563 1.91715 A28 1.94690 -0.00092 0.00000 0.00544 0.00570 1.95259 A29 1.86791 0.00254 0.00000 -0.00761 -0.00808 1.85983 A30 1.86162 0.00068 0.00000 0.00800 0.00795 1.86957 A31 1.92351 -0.00106 0.00000 -0.00641 -0.00646 1.91706 A32 1.94193 -0.00059 0.00000 0.00592 0.00616 1.94809 A33 2.00597 -0.00113 0.00000 -0.02526 -0.02649 1.97949 A34 1.92303 0.00002 0.00000 -0.00333 -0.00317 1.91987 A35 1.86755 0.00043 0.00000 0.00742 0.00802 1.87557 A36 1.91012 0.00063 0.00000 0.00464 0.00498 1.91510 A37 1.89971 0.00026 0.00000 0.01425 0.01437 1.91408 A38 1.85053 -0.00014 0.00000 0.00497 0.00474 1.85527 A39 1.04956 0.00092 0.00000 -0.01184 -0.01245 1.03711 D1 -1.20693 0.00084 0.00000 0.06248 0.06056 -1.14637 D2 1.36234 -0.00137 0.00000 -0.15391 -0.15176 1.21057 D3 3.05764 0.00072 0.00000 0.05906 0.05707 3.11471 D4 -0.65627 -0.00148 0.00000 -0.15733 -0.15526 -0.81153 D5 0.89948 0.00099 0.00000 0.07509 0.07339 0.97288 D6 -2.81443 -0.00122 0.00000 -0.14129 -0.13893 -2.95337 D7 -1.10574 -0.00038 0.00000 -0.00578 -0.00593 -1.11167 D8 3.11343 -0.00017 0.00000 -0.01558 -0.01577 3.09766 D9 0.98557 -0.00056 0.00000 -0.02120 -0.02151 0.96406 D10 0.99142 -0.00008 0.00000 0.00170 0.00174 0.99316 D11 -1.07259 0.00014 0.00000 -0.00810 -0.00811 -1.08070 D12 3.08273 -0.00025 0.00000 -0.01372 -0.01385 3.06888 D13 3.01382 0.00014 0.00000 0.01211 0.01222 3.02604 D14 0.94981 0.00036 0.00000 0.00232 0.00237 0.95218 D15 -1.17805 -0.00003 0.00000 -0.00330 -0.00337 -1.18142 D16 -1.49300 0.00014 0.00000 -0.08491 -0.08350 -1.57650 D17 1.73507 0.00027 0.00000 -0.02223 -0.02115 1.71391 D18 -2.62690 0.00108 0.00000 -0.02634 -0.02488 -2.65179 D19 2.25560 0.00229 0.00000 0.15224 0.15171 2.40731 D20 -0.79951 0.00242 0.00000 0.21492 0.21406 -0.58545 D21 1.12170 0.00322 0.00000 0.21081 0.21033 1.33203 D22 -2.42590 -0.00032 0.00000 -0.08385 -0.08415 -2.51005 D23 0.75476 -0.00164 0.00000 -0.16165 -0.16210 0.59266 D24 -1.09622 -0.00171 0.00000 -0.05896 -0.05849 -1.15471 D25 1.23288 0.00124 0.00000 0.04284 0.04230 1.27517 D26 -1.86965 -0.00008 0.00000 -0.03495 -0.03565 -1.90530 D27 2.56256 -0.00014 0.00000 0.06774 0.06796 2.63052 D28 -1.28031 -0.00053 0.00000 -0.00213 -0.00103 -1.28134 D29 2.83534 -0.00054 0.00000 0.01357 0.01446 2.84980 D30 0.83109 -0.00061 0.00000 0.00534 0.00608 0.83717 D31 2.34588 0.00111 0.00000 0.11148 0.11122 2.45710 D32 0.17834 0.00111 0.00000 0.12718 0.12671 0.30505 D33 -1.82590 0.00103 0.00000 0.11895 0.11833 -1.70758 D34 -0.31050 0.00129 0.00000 0.06511 0.06597 -0.24453 D35 3.05019 0.00021 0.00000 0.01900 0.01864 3.06883 D36 2.74335 0.00118 0.00000 0.00074 0.00137 2.74471 D37 -0.17915 0.00010 0.00000 -0.04538 -0.04596 -0.22511 D38 1.79628 0.00011 0.00000 0.00211 0.00312 1.79940 D39 -2.50780 -0.00033 0.00000 -0.02170 -0.02197 -2.52977 D40 0.52216 -0.00079 0.00000 -0.03522 -0.03535 0.48680 D41 -2.83719 0.00023 0.00000 0.01355 0.01400 -2.82319 D42 -2.65850 0.00051 0.00000 0.04303 0.04213 -2.61637 D43 0.26534 0.00153 0.00000 0.09180 0.09148 0.35682 D44 -1.67818 -0.00084 0.00000 0.00249 0.00531 -1.67287 D45 2.52293 -0.00052 0.00000 -0.00317 -0.00378 2.51915 D46 -0.76740 -0.00020 0.00000 -0.01725 -0.01713 -0.78452 D47 1.40694 -0.00051 0.00000 -0.03687 -0.03680 1.37014 D48 -2.86112 -0.00020 0.00000 -0.02053 -0.02019 -2.88130 D49 1.32344 -0.00017 0.00000 -0.03213 -0.03218 1.29126 D50 -2.78541 -0.00048 0.00000 -0.05175 -0.05185 -2.83726 D51 -0.77028 -0.00017 0.00000 -0.03541 -0.03524 -0.80552 D52 -2.89838 -0.00037 0.00000 -0.02259 -0.02259 -2.92096 D53 -0.72404 -0.00068 0.00000 -0.04221 -0.04226 -0.76630 D54 1.29109 -0.00037 0.00000 -0.02586 -0.02565 1.26544 Item Value Threshold Converged? Maximum Force 0.006837 0.000450 NO RMS Force 0.001252 0.000300 NO Maximum Displacement 0.167914 0.001800 NO RMS Displacement 0.040537 0.001200 NO Predicted change in Energy=-3.024945D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.320716 -1.208279 0.262149 2 6 0 -0.148098 -1.162257 0.605987 3 6 0 -0.073623 1.173690 0.618062 4 6 0 -1.111728 -1.144820 -0.466112 5 6 0 -1.214274 1.223972 -0.198009 6 6 0 -1.528667 0.066618 -0.970397 7 1 0 1.533395 -2.179705 -0.230251 8 1 0 -0.102518 1.682329 1.590020 9 1 0 -1.857066 2.088413 -0.219794 10 1 0 1.929297 -1.188917 1.186503 11 1 0 -0.336453 -1.884737 1.408817 12 1 0 -1.590944 -2.071531 -0.757824 13 1 0 -2.198265 0.139286 -1.816921 14 6 0 1.738767 -0.062278 -0.655293 15 1 0 1.216204 -0.149916 -1.628932 16 1 0 2.819658 -0.078003 -0.864993 17 6 0 1.320440 1.227937 0.042441 18 1 0 2.048863 1.475597 0.837666 19 1 0 1.349891 2.070326 -0.680537 20 3 0 -1.938205 -0.017883 1.603824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509224 0.000000 3 C 2.782918 2.337165 0.000000 4 C 2.539917 1.441625 2.761990 0.000000 5 C 3.543129 2.734452 1.403419 2.386121 0.000000 6 C 3.356116 2.429216 2.421975 1.376853 1.426497 7 H 1.109666 2.135864 3.814106 2.850139 4.374442 8 H 3.484889 3.010326 1.097383 3.638538 2.154794 9 H 4.604209 3.764218 2.172416 3.327161 1.077457 10 H 1.106877 2.157147 3.149083 3.461346 4.197731 11 H 2.125712 1.096353 3.169914 2.159603 3.607843 12 H 3.203641 2.183705 3.837550 1.083299 3.363869 13 H 4.303684 3.430406 3.393117 2.157354 2.183039 14 C 1.526363 2.522110 2.536495 3.054997 3.253305 15 H 2.169618 2.807315 2.909394 2.785902 3.137249 16 H 2.189703 3.485250 3.483858 4.093043 4.290992 17 C 2.446102 2.861330 1.509203 3.435701 2.546096 18 H 2.839825 3.440725 2.155068 4.307640 3.432783 19 H 3.411562 3.787969 2.125255 4.054962 2.743007 20 Li 3.719906 2.347286 2.422445 2.497536 2.304969 6 7 8 9 10 6 C 0.000000 7 H 3.869109 0.000000 8 H 3.346663 4.572188 0.000000 9 H 2.181491 5.450887 2.553188 0.000000 10 H 4.264517 1.773582 3.540502 5.201453 0.000000 11 H 3.299973 2.503973 3.579319 4.555278 2.380591 12 H 2.149592 3.170415 4.671108 4.203026 4.117222 13 H 1.081779 4.671245 4.287235 2.542897 5.274604 14 C 3.285122 2.169409 3.387538 4.212499 2.167447 15 H 2.831055 2.485349 3.931641 4.054722 3.084590 16 H 4.352006 2.544508 4.202972 5.194361 2.497099 17 C 3.239122 3.425162 2.150879 3.302382 2.742401 18 H 4.248886 3.842836 2.288496 4.092682 2.689910 19 H 3.519228 4.277756 2.723134 3.239936 3.800554 20 Li 2.607963 4.482110 2.502130 2.787230 4.062395 11 12 13 14 15 11 H 0.000000 12 H 2.510572 0.000000 13 H 4.238915 2.525517 0.000000 14 C 3.447962 3.890320 4.109772 0.000000 15 H 3.827305 3.511625 3.431847 1.108479 0.000000 16 H 4.289002 4.841390 5.112038 1.101157 1.777594 17 C 3.781668 4.472479 4.125975 1.525282 2.168602 18 H 4.160264 5.326904 5.183691 2.165675 3.069156 19 H 4.780343 5.080302 4.196391 2.167917 2.418016 20 Li 2.467546 3.148880 3.434215 4.315750 4.518677 16 17 18 19 20 16 H 0.000000 17 C 2.185537 0.000000 18 H 2.430401 1.106489 0.000000 19 H 2.609513 1.110488 1.774036 0.000000 20 Li 5.360591 3.822139 4.325990 4.515584 0.000000 Stoichiometry C8H11Li Framework group C1[X(C8H11Li)] Deg. of freedom 54 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 -1.396340 1.121102 0.246423 2 6 0 0.061783 1.174431 0.632158 3 6 0 0.149699 -1.161078 0.628590 4 6 0 1.054282 1.232218 -0.411820 5 6 0 1.313749 -1.125761 -0.154562 6 6 0 1.568617 0.056579 -0.910874 7 1 0 -1.662052 2.079225 -0.246281 8 1 0 0.186361 -1.674017 1.598022 9 1 0 2.015485 -1.943326 -0.162814 10 1 0 -2.028046 1.052386 1.152735 11 1 0 0.176591 1.901984 1.444240 12 1 0 1.475934 2.192181 -0.684250 13 1 0 2.265366 0.037118 -1.738164 14 6 0 -1.707480 -0.043984 -0.689285 15 1 0 -1.164903 0.087255 -1.646945 16 1 0 -2.780469 -0.101663 -0.929940 17 6 0 -1.220339 -1.307444 0.012746 18 1 0 -1.952006 -1.611214 0.785214 19 1 0 -1.170612 -2.144209 -0.715634 20 3 0 1.898177 0.149302 1.674521 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6351577 1.9430063 1.5408956 Standard basis: VSTO-6G (5D, 7F) There are 47 symmetry adapted cartesian basis functions of A symmetry. There are 47 symmetry adapted basis functions of A symmetry. 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 221.3998035929 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= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Further Work\reactants_Li_TS_freezebond_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999935 -0.010466 -0.001307 0.004309 Ang= -1.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903779. 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) = 0.109581594546 A.U. after 17 cycles NFock= 16 Conv=0.31D-08 -V/T= 1.0040 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 -0.001432605 -0.000867552 0.002832300 2 6 0.006597971 -0.002058354 -0.003687979 3 6 0.004973021 0.002693554 -0.001614040 4 6 -0.003232358 -0.001099776 0.004484325 5 6 -0.004261073 -0.001222056 -0.006542640 6 6 -0.000428021 0.005956008 0.000877838 7 1 0.000492437 0.000003969 -0.000125659 8 1 -0.000483370 -0.000189059 0.000373485 9 1 -0.000766621 0.000022445 -0.000270790 10 1 -0.000206281 -0.000159751 0.000182346 11 1 -0.001769553 0.001783195 0.001156148 12 1 0.001014834 0.000099900 -0.001753264 13 1 -0.000121975 0.000353746 -0.000346420 14 6 -0.000908922 -0.000529207 -0.000437115 15 1 0.000074325 -0.000164348 -0.000050175 16 1 0.000122794 -0.000019100 -0.000087491 17 6 0.000153965 -0.000308530 0.001735476 18 1 0.000061112 -0.000291638 0.000236656 19 1 0.000184046 0.000226374 0.000009471 20 3 -0.000063728 -0.004229821 0.003027531 ------------------------------------------------------------------- Cartesian Forces: Max 0.006597971 RMS 0.002170521 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004589029 RMS 0.001185156 Search for a saddle point. Step number 5 out of a maximum of 120 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 --- -0.07502 0.00084 0.00346 0.00767 0.01140 Eigenvalues --- 0.01375 0.01511 0.01675 0.01818 0.02339 Eigenvalues --- 0.02494 0.02714 0.02981 0.03150 0.03354 Eigenvalues --- 0.03552 0.03586 0.04690 0.05070 0.05522 Eigenvalues --- 0.05904 0.06127 0.06658 0.07160 0.07392 Eigenvalues --- 0.08281 0.09428 0.09674 0.09841 0.10404 Eigenvalues --- 0.12761 0.14298 0.14447 0.15103 0.16997 Eigenvalues --- 0.24591 0.25059 0.25492 0.25539 0.25567 Eigenvalues --- 0.26657 0.26767 0.26879 0.27500 0.27660 Eigenvalues --- 0.28372 0.32620 0.34763 0.36576 0.37593 Eigenvalues --- 0.40571 0.43422 0.46834 0.54895 Eigenvectors required to have negative eigenvalues: D18 D26 D27 D17 D38 1 -0.30584 0.29049 0.28825 -0.26321 -0.24336 D25 D44 D16 D5 D28 1 0.20771 0.20441 -0.19166 0.18223 -0.17527 RFO step: Lambda0=1.196343265D-04 Lambda=-2.18816930D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03259141 RMS(Int)= 0.00085871 Iteration 2 RMS(Cart)= 0.00085068 RMS(Int)= 0.00032512 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00032512 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85202 -0.00209 0.00000 -0.01003 -0.01000 2.84202 R2 2.09697 0.00015 0.00000 0.00003 0.00003 2.09700 R3 2.09169 0.00004 0.00000 -0.00003 -0.00003 2.09166 R4 2.88441 0.00060 0.00000 0.00287 0.00279 2.88720 R5 2.72428 0.00194 0.00000 0.00130 0.00127 2.72555 R6 2.07181 -0.00002 0.00000 0.00443 0.00443 2.07624 R7 2.65208 0.00422 0.00000 0.01834 0.01836 2.67044 R8 2.07375 0.00026 0.00000 0.00134 0.00134 2.07509 R9 2.85198 -0.00067 0.00000 -0.00382 -0.00385 2.84813 R10 2.60188 0.00343 0.00000 0.01467 0.01535 2.61722 R11 2.04714 -0.00006 0.00000 -0.00299 -0.00299 2.04415 R12 4.71966 -0.00195 0.00000 -0.11531 -0.11562 4.60404 R13 2.69569 -0.00414 0.00000 -0.02956 -0.02945 2.66624 R14 2.03610 0.00048 0.00000 0.00095 0.00095 2.03705 R15 4.35576 0.00444 0.00000 0.15562 0.15500 4.51076 R16 2.04427 0.00037 0.00000 0.00247 0.00247 2.04674 R17 4.92834 0.00108 0.00000 0.02188 0.02245 4.95079 R18 2.09472 0.00002 0.00000 -0.00088 -0.00088 2.09385 R19 2.08089 0.00014 0.00000 -0.00008 -0.00008 2.08081 R20 2.88237 0.00090 0.00000 0.00385 0.00369 2.88605 R21 2.09096 0.00015 0.00000 0.00120 0.00120 2.09217 R22 2.09852 0.00017 0.00000 -0.00050 -0.00050 2.09802 A1 1.89053 0.00040 0.00000 0.00873 0.00880 1.89934 A2 1.92230 -0.00021 0.00000 0.00261 0.00259 1.92488 A3 1.96124 -0.00015 0.00000 -0.01468 -0.01480 1.94644 A4 1.85511 -0.00009 0.00000 -0.00048 -0.00051 1.85460 A5 1.91565 -0.00043 0.00000 0.00114 0.00115 1.91681 A6 1.91583 0.00048 0.00000 0.00353 0.00361 1.91944 A7 2.07314 0.00441 0.00000 0.02552 0.02536 2.09849 A8 1.89013 -0.00098 0.00000 0.00164 0.00155 1.89168 A9 2.02384 -0.00183 0.00000 -0.00847 -0.00859 2.01526 A10 2.06806 -0.00234 0.00000 -0.01942 -0.01943 2.04863 A11 2.12667 0.00459 0.00000 0.01657 0.01665 2.14332 A12 1.92354 -0.00117 0.00000 0.00121 0.00121 1.92475 A13 2.07766 0.00031 0.00000 0.00218 0.00187 2.07953 A14 2.07785 -0.00011 0.00000 0.01591 0.01527 2.09312 A15 1.17049 -0.00037 0.00000 -0.00587 -0.00593 1.16456 A16 2.11776 -0.00015 0.00000 -0.00821 -0.00973 2.10802 A17 2.05193 0.00013 0.00000 0.01766 0.01770 2.06963 A18 2.05433 0.00024 0.00000 0.00017 -0.00098 2.05336 A19 2.12396 0.00024 0.00000 -0.00227 -0.00240 2.12156 A20 1.35042 -0.00081 0.00000 -0.03587 -0.03554 1.31488 A21 2.10423 -0.00049 0.00000 0.00045 0.00070 2.10493 A22 1.83453 0.00107 0.00000 0.03432 0.03410 1.86863 A23 2.03622 0.00063 0.00000 0.00153 0.00220 2.03842 A24 2.13312 -0.00001 0.00000 -0.00582 -0.00614 2.12698 A25 2.10090 -0.00061 0.00000 0.00516 0.00485 2.10576 A26 2.31499 0.00060 0.00000 0.01369 0.01262 2.32762 A27 1.91715 -0.00018 0.00000 0.00318 0.00323 1.92038 A28 1.95259 -0.00038 0.00000 0.00051 0.00058 1.95317 A29 1.85983 0.00084 0.00000 -0.01112 -0.01135 1.84848 A30 1.86957 0.00009 0.00000 0.00259 0.00254 1.87211 A31 1.91706 -0.00003 0.00000 0.00338 0.00341 1.92047 A32 1.94809 -0.00035 0.00000 0.00167 0.00177 1.94986 A33 1.97949 -0.00032 0.00000 -0.00689 -0.00716 1.97232 A34 1.91987 0.00016 0.00000 -0.00065 -0.00063 1.91924 A35 1.87557 0.00009 0.00000 0.00738 0.00748 1.88305 A36 1.91510 -0.00017 0.00000 -0.00403 -0.00397 1.91113 A37 1.91408 0.00028 0.00000 0.00395 0.00403 1.91811 A38 1.85527 0.00000 0.00000 0.00102 0.00099 1.85626 A39 1.03711 -0.00016 0.00000 -0.00363 -0.00462 1.03249 D1 -1.14637 -0.00031 0.00000 0.02302 0.02294 -1.12343 D2 1.21057 0.00029 0.00000 0.03787 0.03794 1.24851 D3 3.11471 -0.00032 0.00000 0.01721 0.01708 3.13179 D4 -0.81153 0.00028 0.00000 0.03206 0.03207 -0.77946 D5 0.97288 -0.00068 0.00000 0.02104 0.02089 0.99376 D6 -2.95337 -0.00007 0.00000 0.03590 0.03588 -2.91749 D7 -1.11167 -0.00019 0.00000 0.00940 0.00939 -1.10228 D8 3.09766 0.00006 0.00000 0.00375 0.00370 3.10136 D9 0.96406 0.00016 0.00000 0.00873 0.00864 0.97269 D10 0.99316 -0.00007 0.00000 0.01155 0.01156 1.00472 D11 -1.08070 0.00017 0.00000 0.00590 0.00588 -1.07483 D12 3.06888 0.00028 0.00000 0.01089 0.01081 3.07969 D13 3.02604 -0.00015 0.00000 0.01369 0.01371 3.03976 D14 0.95218 0.00009 0.00000 0.00804 0.00803 0.96021 D15 -1.18142 0.00019 0.00000 0.01303 0.01296 -1.16846 D16 -1.57650 -0.00025 0.00000 0.00705 0.00722 -1.56929 D17 1.71391 -0.00060 0.00000 -0.06578 -0.06614 1.64778 D18 -2.65179 -0.00058 0.00000 -0.05164 -0.05174 -2.70353 D19 2.40731 -0.00156 0.00000 -0.01485 -0.01459 2.39273 D20 -0.58545 -0.00191 0.00000 -0.08768 -0.08794 -0.67340 D21 1.33203 -0.00189 0.00000 -0.07354 -0.07355 1.25849 D22 -2.51005 0.00052 0.00000 0.03624 0.03627 -2.47378 D23 0.59266 0.00038 0.00000 -0.01216 -0.01207 0.58059 D24 -1.15471 -0.00038 0.00000 -0.03190 -0.03203 -1.18674 D25 1.27517 -0.00086 0.00000 0.03914 0.03921 1.31438 D26 -1.90530 -0.00101 0.00000 -0.00926 -0.00914 -1.91444 D27 2.63052 -0.00176 0.00000 -0.02900 -0.02910 2.60142 D28 -1.28134 0.00011 0.00000 0.03478 0.03481 -1.24653 D29 2.84980 0.00045 0.00000 0.04550 0.04554 2.89534 D30 0.83717 0.00033 0.00000 0.04056 0.04055 0.87773 D31 2.45710 -0.00057 0.00000 0.04487 0.04487 2.50197 D32 0.30505 -0.00023 0.00000 0.05559 0.05561 0.36065 D33 -1.70758 -0.00036 0.00000 0.05065 0.05062 -1.65696 D34 -0.24453 0.00012 0.00000 -0.01124 -0.01093 -0.25546 D35 3.06883 0.00016 0.00000 -0.01751 -0.01756 3.05127 D36 2.74471 0.00048 0.00000 0.06546 0.06529 2.81000 D37 -0.22511 0.00052 0.00000 0.05919 0.05866 -0.16645 D38 1.79940 0.00148 0.00000 -0.01486 -0.01490 1.78450 D39 -2.52977 0.00117 0.00000 -0.00314 -0.00388 -2.53365 D40 0.48680 0.00016 0.00000 -0.03687 -0.03710 0.44970 D41 -2.82319 0.00018 0.00000 -0.03187 -0.03170 -2.85490 D42 -2.61637 0.00028 0.00000 0.01103 0.01083 -2.60554 D43 0.35682 0.00031 0.00000 0.01603 0.01623 0.37305 D44 -1.67287 -0.00044 0.00000 -0.01860 -0.01991 -1.69278 D45 2.51915 -0.00044 0.00000 -0.00613 -0.00653 2.51262 D46 -0.78452 -0.00015 0.00000 -0.05121 -0.05117 -0.83570 D47 1.37014 -0.00030 0.00000 -0.06004 -0.06001 1.31013 D48 -2.88130 -0.00025 0.00000 -0.05885 -0.05879 -2.94009 D49 1.29126 0.00010 0.00000 -0.05201 -0.05204 1.23922 D50 -2.83726 -0.00006 0.00000 -0.06083 -0.06087 -2.89814 D51 -0.80552 0.00000 0.00000 -0.05964 -0.05965 -0.86518 D52 -2.92096 -0.00002 0.00000 -0.04554 -0.04552 -2.96648 D53 -0.76630 -0.00018 0.00000 -0.05436 -0.05436 -0.82066 D54 1.26544 -0.00012 0.00000 -0.05317 -0.05314 1.21230 Item Value Threshold Converged? Maximum Force 0.004589 0.000450 NO RMS Force 0.001185 0.000300 NO Maximum Displacement 0.143863 0.001800 NO RMS Displacement 0.032645 0.001200 NO Predicted change in Energy=-1.171528D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.325627 -1.208078 0.257398 2 6 0 -0.136477 -1.142540 0.603479 3 6 0 -0.077498 1.178039 0.594638 4 6 0 -1.130664 -1.138586 -0.441412 5 6 0 -1.215342 1.232783 -0.241583 6 6 0 -1.549254 0.071311 -0.969701 7 1 0 1.533365 -2.179611 -0.236934 8 1 0 -0.135010 1.697738 1.560249 9 1 0 -1.856899 2.098717 -0.265269 10 1 0 1.939159 -1.191566 1.178507 11 1 0 -0.327286 -1.835476 1.434485 12 1 0 -1.589660 -2.067173 -0.753121 13 1 0 -2.230672 0.123219 -1.809968 14 6 0 1.735669 -0.059989 -0.663496 15 1 0 1.197143 -0.136882 -1.628781 16 1 0 2.813454 -0.078415 -0.888214 17 6 0 1.331179 1.222404 0.060590 18 1 0 2.042180 1.420892 0.885701 19 1 0 1.406392 2.087067 -0.631721 20 3 0 -1.898020 -0.094012 1.621558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503933 0.000000 3 C 2.788557 2.321346 0.000000 4 C 2.554707 1.442297 2.747600 0.000000 5 C 3.558554 2.742305 1.413135 2.381279 0.000000 6 C 3.377506 2.438087 2.416209 1.384975 1.410911 7 H 1.109682 2.137799 3.815784 2.867507 4.381762 8 H 3.503520 2.997098 1.098089 3.611469 2.151720 9 H 4.619150 3.770985 2.180219 3.322435 1.077961 10 H 1.106859 2.154374 3.165887 3.471420 4.224334 11 H 2.123978 1.098699 3.138314 2.156400 3.607223 12 H 3.202826 2.192499 3.825505 1.081718 3.360282 13 H 4.323612 3.436936 3.395723 2.162202 2.172984 14 C 1.527838 2.506407 2.530453 3.070595 3.249267 15 H 2.172933 2.787988 2.880507 2.798560 3.101675 16 H 2.191391 3.472694 3.483551 4.108486 4.285856 17 C 2.438443 2.835790 1.507165 3.447745 2.564407 18 H 2.796372 3.376000 2.153307 4.287084 3.452188 19 H 3.413948 3.786361 2.128901 4.108249 2.784870 20 Li 3.673415 2.288871 2.446830 2.436353 2.386991 6 7 8 9 10 6 C 0.000000 7 H 3.886661 0.000000 8 H 3.323552 4.587721 0.000000 9 H 2.168236 5.458826 2.541299 0.000000 10 H 4.287036 1.773238 3.577148 5.226903 0.000000 11 H 3.302900 2.524696 3.540677 4.550468 2.370004 12 H 2.149803 3.167394 4.652123 4.202863 4.117092 13 H 1.083086 4.684596 4.269576 2.535428 5.295955 14 C 3.301775 2.171561 3.396187 4.210124 2.171370 15 H 2.832036 2.494598 3.912848 4.022965 3.089306 16 H 4.366036 2.545155 4.224113 5.190391 2.504961 17 C 3.268548 3.420980 2.150496 3.322341 2.728851 18 H 4.261723 3.805630 2.296043 4.121528 2.630834 19 H 3.593515 4.286784 2.707810 3.283823 3.782883 20 Li 2.619846 4.424717 2.514425 2.893073 4.015578 11 12 13 14 15 11 H 0.000000 12 H 2.536315 0.000000 13 H 4.240972 2.515083 0.000000 14 C 3.436519 3.885182 4.132775 0.000000 15 H 3.820040 3.501296 3.442441 1.108016 0.000000 16 H 4.283274 4.833303 5.131617 1.101116 1.778853 17 C 3.740150 4.473784 4.170609 1.527234 2.172464 18 H 4.064414 5.295526 5.216115 2.164941 3.076259 19 H 4.760378 5.123357 4.298046 2.172391 2.446194 20 Li 2.352637 3.102830 3.454450 4.292590 4.488494 16 17 18 19 20 16 H 0.000000 17 C 2.188492 0.000000 18 H 2.447358 1.107126 0.000000 19 H 2.595173 1.110223 1.774990 0.000000 20 Li 5.338275 3.820641 4.285043 4.555603 0.000000 Stoichiometry C8H11Li Framework group C1[X(C8H11Li)] Deg. of freedom 54 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 -1.395099 1.135995 0.211328 2 6 0 0.054357 1.165553 0.611348 3 6 0 0.139837 -1.154143 0.629996 4 6 0 1.085075 1.212772 -0.396427 5 6 0 1.309220 -1.146452 -0.163373 6 6 0 1.597297 0.025923 -0.893593 7 1 0 -1.644171 2.087422 -0.302623 8 1 0 0.193501 -1.659093 1.603622 9 1 0 2.003702 -1.970816 -0.152568 10 1 0 -2.040284 1.090835 1.109567 11 1 0 0.170744 1.877721 1.439847 12 1 0 1.496859 2.164904 -0.703011 13 1 0 2.311425 0.007887 -1.707700 14 6 0 -1.698560 -0.045049 -0.709180 15 1 0 -1.130288 0.055223 -1.655072 16 1 0 -2.766299 -0.096344 -0.973301 17 6 0 -1.242518 -1.292014 0.045503 18 1 0 -1.970052 -1.525879 0.846584 19 1 0 -1.238120 -2.166890 -0.637993 20 3 0 1.838444 0.239839 1.706346 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6410144 1.9372117 1.5401450 Standard basis: VSTO-6G (5D, 7F) There are 47 symmetry adapted cartesian basis functions of A symmetry. There are 47 symmetry adapted basis functions of A symmetry. 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 221.3749335758 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= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Further Work\reactants_Li_TS_freezebond_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999947 0.008243 0.005186 0.003487 Ang= 1.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903779. 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) = 0.108805531687 A.U. after 16 cycles NFock= 15 Conv=0.53D-08 -V/T= 1.0039 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 0.000011509 0.000001714 -0.000188002 2 6 0.003081106 -0.001812828 -0.001085092 3 6 -0.001500608 0.001135982 -0.002325477 4 6 -0.002239415 0.002048418 -0.003475857 5 6 0.001677446 0.002486689 0.003574857 6 6 0.000798690 -0.004877602 -0.001414270 7 1 0.000030545 0.000041716 -0.000054437 8 1 -0.000033433 -0.000039091 0.000268150 9 1 0.000373449 0.000323037 0.000032596 10 1 -0.000010561 -0.000123408 -0.000006793 11 1 -0.000455465 -0.000040322 0.000823259 12 1 0.000357545 -0.000256717 0.000496625 13 1 -0.000288078 -0.000150005 -0.000005527 14 6 0.000099681 0.000092063 0.000765327 15 1 0.000044444 -0.000109950 0.000045509 16 1 -0.000050489 0.000130930 -0.000162032 17 6 -0.000002290 -0.000266774 0.000340837 18 1 0.000013484 0.000100039 -0.000042941 19 1 -0.000155190 -0.000047677 0.000016084 20 3 -0.001752370 0.001363786 0.002397184 ------------------------------------------------------------------- Cartesian Forces: Max 0.004877602 RMS 0.001327804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003703641 RMS 0.000649631 Search for a saddle point. Step number 6 out of a maximum of 120 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 --- -0.07448 -0.00021 0.00334 0.00788 0.01206 Eigenvalues --- 0.01401 0.01570 0.01676 0.01828 0.02321 Eigenvalues --- 0.02511 0.02973 0.03049 0.03162 0.03311 Eigenvalues --- 0.03566 0.03582 0.04703 0.05094 0.05574 Eigenvalues --- 0.05998 0.06196 0.06665 0.07164 0.07397 Eigenvalues --- 0.08319 0.09433 0.09708 0.09860 0.10451 Eigenvalues --- 0.12793 0.14292 0.14448 0.15130 0.17015 Eigenvalues --- 0.24596 0.25061 0.25492 0.25539 0.25567 Eigenvalues --- 0.26660 0.26770 0.26897 0.27500 0.27664 Eigenvalues --- 0.28376 0.32620 0.34775 0.36715 0.37814 Eigenvalues --- 0.40595 0.43440 0.46990 0.54907 Eigenvectors required to have negative eigenvalues: D18 D27 D26 D17 D38 1 -0.30379 0.29441 0.29316 -0.26030 -0.23962 D44 D25 D16 D5 D28 1 0.21009 0.20414 -0.19319 0.18127 -0.17635 RFO step: Lambda0=1.410627794D-05 Lambda=-9.42045529D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12157843 RMS(Int)= 0.01361138 Iteration 2 RMS(Cart)= 0.01508551 RMS(Int)= 0.00251489 Iteration 3 RMS(Cart)= 0.00021448 RMS(Int)= 0.00250845 Iteration 4 RMS(Cart)= 0.00000042 RMS(Int)= 0.00250845 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84202 -0.00038 0.00000 -0.00455 -0.00292 2.83910 R2 2.09700 -0.00001 0.00000 -0.00191 -0.00191 2.09509 R3 2.09166 -0.00001 0.00000 0.00102 0.00102 2.09268 R4 2.88720 0.00008 0.00000 0.00200 0.00344 2.89064 R5 2.72555 0.00153 0.00000 0.00207 0.00224 2.72779 R6 2.07624 0.00073 0.00000 -0.00109 -0.00109 2.07515 R7 2.67044 -0.00191 0.00000 -0.00485 -0.00510 2.66533 R8 2.07509 0.00022 0.00000 0.00715 0.00715 2.08224 R9 2.84813 0.00008 0.00000 -0.01699 -0.01860 2.82953 R10 2.61722 -0.00211 0.00000 -0.00941 -0.01075 2.60647 R11 2.04415 -0.00007 0.00000 -0.00359 -0.00359 2.04056 R12 4.60404 0.00294 0.00000 0.06479 0.06485 4.66889 R13 2.66624 0.00370 0.00000 0.01004 0.00931 2.67555 R14 2.03705 0.00004 0.00000 -0.00045 -0.00045 2.03660 R15 4.51076 0.00006 0.00000 0.03508 0.03504 4.54580 R16 2.04674 0.00018 0.00000 0.00435 0.00435 2.05109 R17 4.95079 0.00021 0.00000 0.00772 0.00834 4.95913 R18 2.09385 -0.00005 0.00000 0.00267 0.00267 2.09652 R19 2.08081 -0.00002 0.00000 -0.00452 -0.00452 2.07629 R20 2.88605 0.00041 0.00000 -0.00583 -0.00645 2.87961 R21 2.09217 -0.00001 0.00000 0.00110 0.00110 2.09327 R22 2.09802 -0.00006 0.00000 -0.00083 -0.00083 2.09719 A1 1.89934 0.00039 0.00000 0.00893 0.01216 1.91150 A2 1.92488 -0.00006 0.00000 -0.00554 -0.00536 1.91952 A3 1.94644 -0.00050 0.00000 -0.00173 -0.00728 1.93916 A4 1.85460 -0.00009 0.00000 -0.00070 -0.00143 1.85317 A5 1.91681 0.00010 0.00000 0.00245 0.00360 1.92041 A6 1.91944 0.00020 0.00000 -0.00317 -0.00126 1.91817 A7 2.09849 0.00111 0.00000 0.01319 0.01465 2.11314 A8 1.89168 0.00010 0.00000 0.04971 0.04828 1.93996 A9 2.01526 -0.00055 0.00000 0.00976 0.00649 2.02174 A10 2.04863 -0.00025 0.00000 -0.02718 -0.02776 2.02086 A11 2.14332 0.00059 0.00000 0.06901 0.06755 2.21087 A12 1.92475 -0.00018 0.00000 -0.01609 -0.01403 1.91072 A13 2.07953 0.00065 0.00000 -0.00131 -0.00682 2.07271 A14 2.09312 -0.00066 0.00000 -0.02225 -0.01893 2.07419 A15 1.16456 0.00152 0.00000 0.10632 0.10575 1.27031 A16 2.10802 0.00005 0.00000 0.02803 0.02823 2.13626 A17 2.06963 -0.00025 0.00000 -0.04079 -0.03966 2.02998 A18 2.05336 -0.00018 0.00000 0.02346 0.01914 2.07249 A19 2.12156 -0.00025 0.00000 -0.02588 -0.02311 2.09845 A20 1.31488 0.00104 0.00000 0.00844 0.00609 1.32097 A21 2.10493 0.00045 0.00000 -0.00064 0.00026 2.10519 A22 1.86863 -0.00040 0.00000 -0.02587 -0.02484 1.84379 A23 2.03842 0.00039 0.00000 0.00952 0.00719 2.04561 A24 2.12698 -0.00028 0.00000 -0.00468 -0.00328 2.12370 A25 2.10576 -0.00009 0.00000 -0.00885 -0.00787 2.09788 A26 2.32762 -0.00087 0.00000 -0.06123 -0.06086 2.26676 A27 1.92038 -0.00028 0.00000 -0.00770 -0.00728 1.91310 A28 1.95317 -0.00029 0.00000 0.01860 0.02123 1.97440 A29 1.84848 0.00103 0.00000 -0.02664 -0.03231 1.81617 A30 1.87211 0.00013 0.00000 0.00256 0.00167 1.87378 A31 1.92047 -0.00044 0.00000 -0.00495 -0.00541 1.91506 A32 1.94986 -0.00017 0.00000 0.01762 0.02108 1.97094 A33 1.97232 0.00051 0.00000 -0.01917 -0.03244 1.93988 A34 1.91924 0.00001 0.00000 -0.00055 0.00276 1.92200 A35 1.88305 -0.00040 0.00000 0.01157 0.01652 1.89956 A36 1.91113 -0.00010 0.00000 0.00160 0.00492 1.91605 A37 1.91811 -0.00011 0.00000 0.00733 0.01132 1.92943 A38 1.85626 0.00006 0.00000 0.00055 -0.00123 1.85503 A39 1.03249 0.00010 0.00000 -0.00908 -0.01024 1.02225 D1 -1.12343 -0.00018 0.00000 0.09534 0.09363 -1.02979 D2 1.24851 0.00027 0.00000 0.18371 0.18516 1.43367 D3 3.13179 -0.00026 0.00000 0.09413 0.09134 -3.06005 D4 -0.77946 0.00019 0.00000 0.18249 0.18287 -0.59659 D5 0.99376 -0.00012 0.00000 0.10327 0.10160 1.09536 D6 -2.91749 0.00033 0.00000 0.19164 0.19312 -2.72436 D7 -1.10228 -0.00038 0.00000 0.03877 0.03762 -1.06466 D8 3.10136 -0.00017 0.00000 0.02873 0.02670 3.12805 D9 0.97269 -0.00046 0.00000 0.01355 0.00984 0.98254 D10 1.00472 -0.00015 0.00000 0.05052 0.05057 1.05529 D11 -1.07483 0.00006 0.00000 0.04048 0.03965 -1.03518 D12 3.07969 -0.00023 0.00000 0.02530 0.02279 3.10249 D13 3.03976 -0.00010 0.00000 0.04925 0.05021 3.08996 D14 0.96021 0.00012 0.00000 0.03921 0.03929 0.99949 D15 -1.16846 -0.00017 0.00000 0.02403 0.02243 -1.14602 D16 -1.56929 0.00079 0.00000 0.09940 0.10152 -1.46777 D17 1.64778 0.00030 0.00000 0.03099 0.03378 1.68156 D18 -2.70353 0.00086 0.00000 0.03644 0.03996 -2.66356 D19 2.39273 -0.00002 0.00000 -0.01114 -0.01124 2.38148 D20 -0.67340 -0.00052 0.00000 -0.07956 -0.07898 -0.75237 D21 1.25849 0.00004 0.00000 -0.07411 -0.07279 1.18569 D22 -2.47378 -0.00002 0.00000 0.08653 0.08448 -2.38930 D23 0.58059 0.00016 0.00000 0.04668 0.04517 0.62576 D24 -1.18674 -0.00001 0.00000 0.06868 0.06747 -1.11927 D25 1.31438 -0.00022 0.00000 0.04958 0.04476 1.35914 D26 -1.91444 -0.00005 0.00000 0.00973 0.00545 -1.90898 D27 2.60142 -0.00021 0.00000 0.03173 0.02775 2.62917 D28 -1.24653 0.00014 0.00000 0.23647 0.23689 -1.00964 D29 2.89534 -0.00009 0.00000 0.24831 0.25094 -3.13690 D30 0.87773 0.00006 0.00000 0.24150 0.24155 1.11928 D31 2.50197 0.00000 0.00000 0.20812 0.20597 2.70793 D32 0.36065 -0.00023 0.00000 0.21996 0.22002 0.58067 D33 -1.65696 -0.00008 0.00000 0.21315 0.21062 -1.44634 D34 -0.25546 -0.00049 0.00000 -0.08787 -0.08708 -0.34254 D35 3.05127 -0.00064 0.00000 -0.05982 -0.06125 2.99002 D36 2.81000 -0.00002 0.00000 -0.02109 -0.01897 2.79103 D37 -0.16645 -0.00018 0.00000 0.00695 0.00685 -0.15960 D38 1.78450 -0.00042 0.00000 -0.05880 -0.06256 1.72194 D39 -2.53365 -0.00051 0.00000 -0.03121 -0.03415 -2.56779 D40 0.44970 -0.00030 0.00000 -0.04356 -0.04685 0.40285 D41 -2.85490 -0.00016 0.00000 -0.07086 -0.07184 -2.92674 D42 -2.60554 -0.00043 0.00000 -0.00277 -0.00617 -2.61171 D43 0.37305 -0.00030 0.00000 -0.03006 -0.03116 0.34189 D44 -1.69278 0.00010 0.00000 -0.01610 -0.01104 -1.70382 D45 2.51262 0.00010 0.00000 0.00611 0.00872 2.52134 D46 -0.83570 -0.00022 0.00000 -0.20402 -0.20163 -1.03732 D47 1.31013 0.00007 0.00000 -0.21692 -0.21673 1.09340 D48 -2.94009 0.00003 0.00000 -0.21111 -0.20869 3.13440 D49 1.23922 -0.00019 0.00000 -0.23106 -0.23071 1.00852 D50 -2.89814 0.00010 0.00000 -0.24396 -0.24581 3.13924 D51 -0.86518 0.00006 0.00000 -0.23815 -0.23777 -1.10294 D52 -2.96648 -0.00043 0.00000 -0.21986 -0.21863 3.09807 D53 -0.82066 -0.00014 0.00000 -0.23277 -0.23373 -1.05439 D54 1.21230 -0.00018 0.00000 -0.22695 -0.22569 0.98661 Item Value Threshold Converged? Maximum Force 0.003704 0.000450 NO RMS Force 0.000650 0.000300 NO Maximum Displacement 0.518040 0.001800 NO RMS Displacement 0.130675 0.001200 NO Predicted change in Energy=-8.859333D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.346151 -1.208858 0.170847 2 6 0 -0.090883 -1.146255 0.604644 3 6 0 -0.083871 1.197923 0.543573 4 6 0 -1.163058 -1.186210 -0.361011 5 6 0 -1.179698 1.199591 -0.344392 6 6 0 -1.544809 -0.012975 -0.977623 7 1 0 1.523209 -2.148663 -0.390023 8 1 0 -0.224422 1.762258 1.479467 9 1 0 -1.795598 2.078292 -0.444594 10 1 0 2.007769 -1.249614 1.057936 11 1 0 -0.252871 -1.724807 1.523833 12 1 0 -1.641757 -2.131497 -0.569060 13 1 0 -2.245009 -0.006553 -1.806930 14 6 0 1.712511 -0.003744 -0.697103 15 1 0 1.083043 0.002338 -1.610650 16 1 0 2.762029 -0.009207 -1.022178 17 6 0 1.367006 1.198190 0.173538 18 1 0 1.993309 1.191707 1.087169 19 1 0 1.601168 2.144077 -0.357586 20 3 0 -1.996831 0.053849 1.606549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502387 0.000000 3 C 2.824267 2.344984 0.000000 4 C 2.565056 1.443483 2.768936 0.000000 5 C 3.527891 2.754847 1.410433 2.385917 0.000000 6 C 3.332682 2.429361 2.432006 1.379285 1.415840 7 H 1.108674 2.144639 3.828047 2.853627 4.303324 8 H 3.606483 3.040164 1.101873 3.600258 2.134387 9 H 4.588541 3.795346 2.163685 3.326269 1.077723 10 H 1.107397 2.149535 3.260363 3.474417 4.257356 11 H 2.157231 1.098122 3.087365 2.161288 3.591849 12 H 3.213458 2.180250 3.840573 1.079817 3.370478 13 H 4.272419 3.428537 3.412645 2.157056 2.174555 14 C 1.529659 2.500421 2.492041 3.127311 3.152347 15 H 2.170242 2.757697 2.726131 2.831821 2.856016 16 H 2.206169 3.475419 3.465240 4.150757 4.178254 17 C 2.407140 2.794229 1.497322 3.517432 2.598838 18 H 2.649750 3.169031 2.147141 4.208844 3.481007 19 H 3.403887 3.822984 2.132288 4.328020 2.936910 20 Li 3.851129 2.465096 2.469460 2.470671 2.405535 6 7 8 9 10 6 C 0.000000 7 H 3.784069 0.000000 8 H 3.306383 4.673811 0.000000 9 H 2.172650 5.374440 2.504093 0.000000 10 H 4.277101 1.771912 3.772497 5.272395 0.000000 11 H 3.294960 2.645176 3.487464 4.551733 2.356557 12 H 2.159736 3.170072 4.622405 4.214437 4.091928 13 H 1.085390 4.560233 4.244040 2.530713 5.276247 14 C 3.269390 2.175043 3.407041 4.087231 2.172448 15 H 2.703066 2.512067 3.788879 3.735752 3.089312 16 H 4.307071 2.551777 4.279627 5.046109 2.536610 17 C 3.357196 3.397562 2.134541 3.340469 2.680388 18 H 4.270001 3.682549 2.323307 4.181883 2.441539 19 H 3.864516 4.293570 2.617886 3.398516 3.699481 20 Li 2.624259 4.607390 2.465004 2.888953 4.246977 11 12 13 14 15 11 H 0.000000 12 H 2.544523 0.000000 13 H 4.244407 2.532118 0.000000 14 C 3.428898 3.974272 4.110193 0.000000 15 H 3.820037 3.614235 3.333848 1.109429 0.000000 16 H 4.302915 4.909456 5.068163 1.098723 1.779164 17 C 3.604333 4.548728 4.291890 1.523822 2.166569 18 H 3.707028 5.196199 5.270198 2.166005 3.085678 19 H 4.684598 5.370457 4.638845 2.177338 2.534890 20 Li 2.492360 3.104044 3.423022 4.366846 4.454059 16 17 18 19 20 16 H 0.000000 17 C 2.198552 0.000000 18 H 2.546069 1.107709 0.000000 19 H 2.534939 1.109786 1.774289 0.000000 20 Li 5.436996 3.831245 4.181590 4.601355 0.000000 Stoichiometry C8H11Li Framework group C1[X(C8H11Li)] Deg. of freedom 54 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 -1.353592 1.192674 0.159881 2 6 0 0.066135 1.143465 0.648881 3 6 0 0.094482 -1.199512 0.556129 4 6 0 1.174551 1.211397 -0.273313 5 6 0 1.224081 -1.173960 -0.288073 6 6 0 1.596564 0.052156 -0.890153 7 1 0 -1.521801 2.137736 -0.394844 8 1 0 0.206282 -1.774906 1.489160 9 1 0 1.855721 -2.042765 -0.375802 10 1 0 -2.049872 1.212087 1.020779 11 1 0 0.183933 1.711267 1.581403 12 1 0 1.647671 2.165886 -0.449703 13 1 0 2.328651 0.066785 -1.691342 14 6 0 -1.668777 -0.005052 -0.737877 15 1 0 -1.004075 0.010137 -1.626006 16 1 0 -2.704766 -0.009248 -1.103801 17 6 0 -1.340683 -1.214240 0.129448 18 1 0 -2.002233 -1.228985 1.017791 19 1 0 -1.540589 -2.155700 -0.423106 20 3 0 1.948171 -0.044618 1.708644 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6469972 1.9173443 1.5259193 Standard basis: VSTO-6G (5D, 7F) There are 47 symmetry adapted cartesian basis functions of A symmetry. There are 47 symmetry adapted basis functions of A symmetry. 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 221.3715365102 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= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Further Work\reactants_Li_TS_freezebond_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999598 -0.017638 -0.000139 0.022183 Ang= -3.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903779. 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) = 0.110904484334 A.U. after 17 cycles NFock= 16 Conv=0.60D-08 -V/T= 1.0040 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 -0.000388434 -0.001951252 -0.000506079 2 6 -0.009256809 0.003884078 0.001484136 3 6 -0.002040737 -0.003458662 0.009245070 4 6 0.009155018 -0.005250129 0.005207990 5 6 -0.003102809 -0.005078977 -0.001398086 6 6 -0.002584912 0.008944596 -0.001052199 7 1 -0.000952770 -0.000110646 0.000016799 8 1 0.000698086 0.001647427 -0.000107373 9 1 -0.000110767 0.000711711 -0.002048724 10 1 0.000358358 -0.000651655 -0.000306727 11 1 0.001520321 0.000928089 -0.002065155 12 1 -0.001730972 0.000542388 0.000107743 13 1 0.000487540 0.000167692 0.000318146 14 6 -0.000041979 -0.001650003 0.000120260 15 1 0.001129134 -0.000031428 -0.001008402 16 1 0.000183689 -0.000337942 0.001018176 17 6 0.001485090 0.003376555 -0.003285147 18 1 0.000697386 0.000990176 -0.000141855 19 1 -0.000771050 -0.000028798 -0.000320883 20 3 0.005266619 -0.002643223 -0.005277689 ------------------------------------------------------------------- Cartesian Forces: Max 0.009256809 RMS 0.003131680 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005562746 RMS 0.001509388 Search for a saddle point. Step number 7 out of a maximum of 120 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 --- -0.07481 0.00022 0.00423 0.00795 0.01285 Eigenvalues --- 0.01405 0.01564 0.01712 0.01832 0.02325 Eigenvalues --- 0.02549 0.02976 0.03064 0.03166 0.03353 Eigenvalues --- 0.03575 0.03598 0.04721 0.05101 0.05627 Eigenvalues --- 0.06092 0.06313 0.06669 0.07168 0.07399 Eigenvalues --- 0.08382 0.09436 0.09787 0.09865 0.10444 Eigenvalues --- 0.12845 0.14329 0.14571 0.15139 0.16956 Eigenvalues --- 0.24607 0.25073 0.25491 0.25540 0.25566 Eigenvalues --- 0.26662 0.26771 0.26894 0.27497 0.27674 Eigenvalues --- 0.28384 0.32599 0.34815 0.36865 0.37923 Eigenvalues --- 0.40641 0.43493 0.47030 0.54960 Eigenvectors required to have negative eigenvalues: D27 D26 D18 D17 D38 1 0.30041 0.29891 -0.28897 -0.25892 -0.22720 D44 D25 D16 D5 D28 1 0.21208 0.20902 -0.19778 0.19171 -0.16948 RFO step: Lambda0=1.359805705D-05 Lambda=-3.38325160D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04076264 RMS(Int)= 0.00141218 Iteration 2 RMS(Cart)= 0.00142406 RMS(Int)= 0.00040149 Iteration 3 RMS(Cart)= 0.00000107 RMS(Int)= 0.00040149 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00040149 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83910 0.00074 0.00000 0.00435 0.00448 2.84358 R2 2.09509 -0.00007 0.00000 0.00118 0.00118 2.09627 R3 2.09268 -0.00001 0.00000 -0.00145 -0.00145 2.09123 R4 2.89064 0.00052 0.00000 -0.00235 -0.00236 2.88827 R5 2.72779 -0.00556 0.00000 -0.00988 -0.00983 2.71796 R6 2.07515 -0.00244 0.00000 -0.00308 -0.00308 2.07207 R7 2.66533 0.00273 0.00000 0.00929 0.00923 2.67457 R8 2.08224 0.00066 0.00000 -0.00089 -0.00089 2.08135 R9 2.82953 0.00208 0.00000 0.01181 0.01168 2.84121 R10 2.60647 0.00498 0.00000 0.01368 0.01345 2.61992 R11 2.04056 0.00027 0.00000 -0.00056 -0.00056 2.04000 R12 4.66889 -0.00499 0.00000 -0.07917 -0.07889 4.59001 R13 2.67555 -0.00452 0.00000 -0.01196 -0.01208 2.66347 R14 2.03660 0.00083 0.00000 0.00327 0.00327 2.03987 R15 4.54580 -0.00206 0.00000 -0.02046 -0.02008 4.52572 R16 2.05109 -0.00056 0.00000 -0.00294 -0.00294 2.04815 R17 4.95913 -0.00005 0.00000 0.00705 0.00671 4.96584 R18 2.09652 0.00019 0.00000 0.00079 0.00079 2.09731 R19 2.07629 -0.00012 0.00000 0.00121 0.00121 2.07749 R20 2.87961 0.00244 0.00000 0.00458 0.00445 2.88406 R21 2.09327 0.00027 0.00000 0.00096 0.00096 2.09423 R22 2.09719 -0.00003 0.00000 -0.00144 -0.00144 2.09575 A1 1.91150 -0.00090 0.00000 -0.01260 -0.01223 1.89927 A2 1.91952 0.00069 0.00000 0.00502 0.00518 1.92470 A3 1.93916 -0.00026 0.00000 0.00504 0.00414 1.94330 A4 1.85317 -0.00013 0.00000 0.00029 0.00019 1.85336 A5 1.92041 0.00071 0.00000 -0.00140 -0.00100 1.91940 A6 1.91817 -0.00010 0.00000 0.00334 0.00340 1.92157 A7 2.11314 -0.00277 0.00000 -0.01816 -0.01812 2.09502 A8 1.93996 -0.00031 0.00000 -0.02249 -0.02248 1.91748 A9 2.02174 0.00183 0.00000 0.01515 0.01434 2.03608 A10 2.02086 0.00175 0.00000 0.01274 0.01199 2.03285 A11 2.21087 -0.00424 0.00000 -0.03698 -0.03754 2.17333 A12 1.91072 0.00161 0.00000 -0.00183 -0.00193 1.90879 A13 2.07271 -0.00077 0.00000 -0.00108 -0.00167 2.07104 A14 2.07419 0.00088 0.00000 0.01484 0.01368 2.08787 A15 1.27031 -0.00336 0.00000 -0.06826 -0.06839 1.20192 A16 2.13626 -0.00011 0.00000 -0.01422 -0.01442 2.12183 A17 2.02998 0.00052 0.00000 -0.01740 -0.01666 2.01332 A18 2.07249 0.00121 0.00000 0.00203 0.00156 2.07406 A19 2.09845 -0.00008 0.00000 0.00340 0.00388 2.10233 A20 1.32097 -0.00294 0.00000 -0.04574 -0.04556 1.27541 A21 2.10519 -0.00105 0.00000 -0.00226 -0.00262 2.10257 A22 1.84379 0.00244 0.00000 0.05968 0.05972 1.90351 A23 2.04561 -0.00091 0.00000 -0.00608 -0.00662 2.03899 A24 2.12370 0.00068 0.00000 -0.00018 0.00011 2.12381 A25 2.09788 0.00014 0.00000 0.00598 0.00624 2.10412 A26 2.26676 0.00250 0.00000 0.05243 0.05211 2.31886 A27 1.91310 -0.00084 0.00000 -0.00288 -0.00264 1.91046 A28 1.97440 0.00062 0.00000 -0.00597 -0.00544 1.96896 A29 1.81617 0.00019 0.00000 0.02249 0.02105 1.83722 A30 1.87378 -0.00012 0.00000 -0.00549 -0.00577 1.86801 A31 1.91506 0.00071 0.00000 0.00102 0.00125 1.91632 A32 1.97094 -0.00056 0.00000 -0.00858 -0.00801 1.96292 A33 1.93988 -0.00098 0.00000 0.01691 0.01544 1.95532 A34 1.92200 -0.00049 0.00000 -0.00654 -0.00611 1.91589 A35 1.89956 0.00098 0.00000 -0.00510 -0.00464 1.89492 A36 1.91605 0.00024 0.00000 -0.00637 -0.00610 1.90995 A37 1.92943 0.00058 0.00000 0.00014 0.00069 1.93012 A38 1.85503 -0.00029 0.00000 0.00010 -0.00012 1.85491 A39 1.02225 0.00065 0.00000 0.01069 0.01040 1.03265 D1 -1.02979 0.00074 0.00000 0.01223 0.01211 -1.01769 D2 1.43367 -0.00021 0.00000 -0.01774 -0.01734 1.41633 D3 -3.06005 0.00102 0.00000 0.01631 0.01603 -3.04402 D4 -0.59659 0.00007 0.00000 -0.01366 -0.01341 -0.61000 D5 1.09536 0.00085 0.00000 0.00530 0.00534 1.10070 D6 -2.72436 -0.00010 0.00000 -0.02468 -0.02410 -2.74847 D7 -1.06466 0.00026 0.00000 -0.04285 -0.04289 -1.10756 D8 3.12805 0.00059 0.00000 -0.02998 -0.03027 3.09778 D9 0.98254 0.00080 0.00000 -0.03109 -0.03139 0.95114 D10 1.05529 -0.00057 0.00000 -0.05633 -0.05624 0.99905 D11 -1.03518 -0.00024 0.00000 -0.04346 -0.04362 -1.07880 D12 3.10249 -0.00003 0.00000 -0.04457 -0.04473 3.05775 D13 3.08996 -0.00037 0.00000 -0.05484 -0.05460 3.03536 D14 0.99949 -0.00004 0.00000 -0.04196 -0.04198 0.95752 D15 -1.14602 0.00017 0.00000 -0.04307 -0.04310 -1.18912 D16 -1.46777 -0.00234 0.00000 -0.03425 -0.03440 -1.50217 D17 1.68156 -0.00052 0.00000 0.03120 0.03161 1.71317 D18 -2.66356 -0.00161 0.00000 -0.02270 -0.02224 -2.68580 D19 2.38148 -0.00048 0.00000 0.01130 0.01122 2.39271 D20 -0.75237 0.00134 0.00000 0.07675 0.07723 -0.67514 D21 1.18569 0.00025 0.00000 0.02285 0.02338 1.20907 D22 -2.38930 -0.00129 0.00000 -0.05485 -0.05507 -2.44437 D23 0.62576 -0.00069 0.00000 -0.02674 -0.02685 0.59891 D24 -1.11927 -0.00195 0.00000 -0.07089 -0.07147 -1.19074 D25 1.35914 -0.00034 0.00000 -0.00517 -0.00551 1.35363 D26 -1.90898 0.00026 0.00000 0.02294 0.02271 -1.88627 D27 2.62917 -0.00099 0.00000 -0.02121 -0.02191 2.60726 D28 -1.00964 -0.00124 0.00000 -0.07158 -0.07167 -1.08131 D29 -3.13690 -0.00055 0.00000 -0.07041 -0.07009 3.07619 D30 1.11928 -0.00049 0.00000 -0.06394 -0.06393 1.05534 D31 2.70793 -0.00053 0.00000 -0.02953 -0.03009 2.67784 D32 0.58067 0.00016 0.00000 -0.02836 -0.02852 0.55215 D33 -1.44634 0.00022 0.00000 -0.02189 -0.02236 -1.46870 D34 -0.34254 0.00071 0.00000 0.01671 0.01642 -0.32611 D35 2.99002 0.00126 0.00000 0.01779 0.01738 3.00739 D36 2.79103 -0.00117 0.00000 -0.05105 -0.05079 2.74023 D37 -0.15960 -0.00062 0.00000 -0.04997 -0.04984 -0.20944 D38 1.72194 0.00175 0.00000 0.03704 0.03648 1.75842 D39 -2.56779 0.00132 0.00000 0.02823 0.02895 -2.53884 D40 0.40285 0.00017 0.00000 0.01071 0.01059 0.41344 D41 -2.92674 -0.00031 0.00000 0.00897 0.00896 -2.91778 D42 -2.61171 -0.00051 0.00000 -0.01794 -0.01812 -2.62983 D43 0.34189 -0.00098 0.00000 -0.01969 -0.01974 0.32214 D44 -1.70382 -0.00169 0.00000 -0.02951 -0.02997 -1.73379 D45 2.52134 -0.00072 0.00000 -0.01638 -0.01554 2.50579 D46 -1.03732 0.00217 0.00000 0.07696 0.07718 -0.96014 D47 1.09340 0.00106 0.00000 0.07564 0.07554 1.16895 D48 3.13440 0.00120 0.00000 0.07200 0.07215 -3.07664 D49 1.00852 0.00163 0.00000 0.08606 0.08609 1.09461 D50 3.13924 0.00052 0.00000 0.08474 0.08445 -3.05949 D51 -1.10294 0.00066 0.00000 0.08110 0.08105 -1.02189 D52 3.09807 0.00161 0.00000 0.07420 0.07447 -3.11064 D53 -1.05439 0.00050 0.00000 0.07287 0.07283 -0.98156 D54 0.98661 0.00064 0.00000 0.06924 0.06943 1.05605 Item Value Threshold Converged? Maximum Force 0.005563 0.000450 NO RMS Force 0.001509 0.000300 NO Maximum Displacement 0.206176 0.001800 NO RMS Displacement 0.040475 0.001200 NO Predicted change in Energy=-1.926176D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.332078 -1.214779 0.185978 2 6 0 -0.110426 -1.140584 0.607853 3 6 0 -0.094984 1.191167 0.570232 4 6 0 -1.152955 -1.179015 -0.382254 5 6 0 -1.191871 1.201615 -0.324118 6 6 0 -1.540465 0.007214 -0.986253 7 1 0 1.491720 -2.155939 -0.379063 8 1 0 -0.213033 1.771608 1.498803 9 1 0 -1.805757 2.083563 -0.426736 10 1 0 1.989027 -1.273175 1.074595 11 1 0 -0.266262 -1.743993 1.510022 12 1 0 -1.659790 -2.109762 -0.587669 13 1 0 -2.230491 0.021646 -1.821929 14 6 0 1.721606 -0.015113 -0.677217 15 1 0 1.131987 -0.029051 -1.617385 16 1 0 2.783198 -0.022245 -0.962816 17 6 0 1.348141 1.212543 0.148983 18 1 0 1.999221 1.266511 1.044152 19 1 0 1.534171 2.141705 -0.427197 20 3 0 -1.887727 -0.014075 1.618423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504760 0.000000 3 C 2.823603 2.332106 0.000000 4 C 2.549423 1.438283 2.764832 0.000000 5 C 3.531214 2.742989 1.415320 2.381658 0.000000 6 C 3.334501 2.429737 2.431832 1.386404 1.409445 7 H 1.109297 2.138182 3.823861 2.819344 4.298587 8 H 3.609624 3.047160 1.101404 3.623259 2.146172 9 H 4.593526 3.786772 2.171879 3.327543 1.079453 10 H 1.106631 2.154793 3.266568 3.464582 4.266040 11 H 2.141927 1.096493 3.086698 2.164748 3.591299 12 H 3.217266 2.183829 3.832164 1.079521 3.354642 13 H 4.272275 3.427724 3.413298 2.162252 2.171289 14 C 1.528409 2.504881 2.512219 3.115249 3.177020 15 H 2.167511 2.780428 2.789276 2.840586 2.930425 16 H 2.201729 3.477175 3.479446 4.143486 4.207962 17 C 2.427657 2.806276 1.503502 3.501035 2.583718 18 H 2.708937 3.230336 2.148481 4.236914 3.472670 19 H 3.418012 3.814374 2.133667 4.271985 2.885429 20 Li 3.723001 2.334325 2.401091 2.428927 2.394908 6 7 8 9 10 6 C 0.000000 7 H 3.773865 0.000000 8 H 3.324254 4.675274 0.000000 9 H 2.166717 5.371127 2.518290 0.000000 10 H 4.282967 1.771922 3.781498 5.284134 0.000000 11 H 3.304800 2.613205 3.516022 4.557549 2.344695 12 H 2.157473 3.158744 4.638050 4.198949 4.095958 13 H 1.083835 4.547372 4.261427 2.525562 5.279275 14 C 3.276753 2.173679 3.416177 4.112113 2.173264 15 H 2.746205 2.487269 3.842145 3.809346 3.086927 16 H 4.323827 2.561510 4.272573 5.077432 2.519241 17 C 3.329508 3.412641 2.138184 3.322228 2.728789 18 H 4.270568 3.741158 2.314281 4.160402 2.539888 19 H 3.784440 4.298123 2.626627 3.340434 3.758148 20 Li 2.627809 4.471934 2.451035 2.930781 4.112214 11 12 13 14 15 11 H 0.000000 12 H 2.544802 0.000000 13 H 4.251773 2.528240 0.000000 14 C 3.424128 3.978619 4.114704 0.000000 15 H 3.831031 3.630935 3.369075 1.109848 0.000000 16 H 4.287021 4.923272 5.086952 1.099362 1.776234 17 C 3.633157 4.541807 4.255506 1.526179 2.169869 18 H 3.796390 5.239314 5.258761 2.163964 3.084535 19 H 4.700321 5.319973 4.540111 2.179336 2.508083 20 Li 2.373503 3.051344 3.457569 4.277529 4.425986 16 17 18 19 20 16 H 0.000000 17 C 2.195493 0.000000 18 H 2.510664 1.108217 0.000000 19 H 2.555315 1.109023 1.774008 0.000000 20 Li 5.336704 3.759613 4.132560 4.532255 0.000000 Stoichiometry C8H11Li Framework group C1[X(C8H11Li)] Deg. of freedom 54 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 -1.346785 1.194049 0.155761 2 6 0 0.076262 1.142879 0.642200 3 6 0 0.105173 -1.188455 0.589612 4 6 0 1.161660 1.206943 -0.299322 5 6 0 1.241423 -1.172949 -0.254086 6 6 0 1.597733 0.032107 -0.892380 7 1 0 -1.497868 2.136095 -0.410158 8 1 0 0.191665 -1.773125 1.519005 9 1 0 1.875347 -2.042977 -0.334149 10 1 0 -2.044238 1.234436 1.013991 11 1 0 0.180046 1.742701 1.554196 12 1 0 1.660171 2.148061 -0.475811 13 1 0 2.325025 0.035902 -1.695954 14 6 0 -1.674845 -0.006393 -0.731565 15 1 0 -1.043629 0.024688 -1.643905 16 1 0 -2.722375 -0.016370 -1.064997 17 6 0 -1.316774 -1.232852 0.103184 18 1 0 -2.006608 -1.304748 0.967537 19 1 0 -1.459516 -2.161179 -0.486534 20 3 0 1.826300 0.041515 1.725454 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6346975 1.9413203 1.5418425 Standard basis: VSTO-6G (5D, 7F) There are 47 symmetry adapted cartesian basis functions of A symmetry. There are 47 symmetry adapted basis functions of A symmetry. 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 221.4153550830 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= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Further Work\reactants_Li_TS_freezebond_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 0.005519 0.003376 -0.002357 Ang= 0.79 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903779. 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) = 0.109069831547 A.U. after 16 cycles NFock= 15 Conv=0.58D-08 -V/T= 1.0040 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 0.000040968 0.000036538 0.000300917 2 6 -0.000023333 -0.000377315 -0.000991318 3 6 -0.000256659 0.000166678 0.001135833 4 6 0.001514266 -0.000888180 0.001266056 5 6 0.000936480 0.000604052 -0.000600770 6 6 -0.000682636 0.001134454 0.000215483 7 1 -0.000217312 -0.000000674 -0.000042197 8 1 0.000025836 0.000540701 -0.000291335 9 1 0.000024371 0.000118947 -0.000666640 10 1 0.000146418 -0.000044251 -0.000091447 11 1 0.000325855 -0.001127370 -0.000412240 12 1 -0.000418757 -0.000356276 -0.000676703 13 1 0.000083773 -0.000072445 0.000033531 14 6 -0.001103980 0.000008194 -0.000745605 15 1 0.000659923 0.000275342 -0.000309340 16 1 0.000265580 -0.000224343 0.000953031 17 6 0.000492658 -0.000339849 0.000196856 18 1 0.000465047 0.000713999 -0.000324361 19 1 -0.000682582 -0.000237579 -0.000577221 20 3 -0.001595916 0.000069378 0.001627472 ------------------------------------------------------------------- Cartesian Forces: Max 0.001627472 RMS 0.000640619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001904019 RMS 0.000513422 Search for a saddle point. Step number 8 out of a maximum of 120 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 --- -0.07490 -0.00243 0.00342 0.00776 0.01213 Eigenvalues --- 0.01447 0.01580 0.01665 0.01854 0.02326 Eigenvalues --- 0.02583 0.02970 0.03048 0.03166 0.03342 Eigenvalues --- 0.03573 0.03595 0.04773 0.05091 0.05567 Eigenvalues --- 0.06147 0.06639 0.06816 0.07167 0.07401 Eigenvalues --- 0.08705 0.09442 0.09757 0.09868 0.10445 Eigenvalues --- 0.12827 0.14329 0.14499 0.15147 0.17027 Eigenvalues --- 0.24605 0.25069 0.25492 0.25540 0.25567 Eigenvalues --- 0.26661 0.26774 0.26908 0.27502 0.27666 Eigenvalues --- 0.28380 0.32614 0.34812 0.36854 0.37908 Eigenvalues --- 0.40631 0.43458 0.47023 0.54911 Eigenvectors required to have negative eigenvalues: D27 D18 D26 D17 D38 1 0.30390 -0.29503 0.29206 -0.26063 -0.23559 D44 D25 D16 D5 A29 1 0.21735 0.20492 -0.19053 0.18664 -0.16301 RFO step: Lambda0=2.503940986D-05 Lambda=-3.51755447D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09078871 RMS(Int)= 0.00504805 Iteration 2 RMS(Cart)= 0.00594000 RMS(Int)= 0.00104829 Iteration 3 RMS(Cart)= 0.00001721 RMS(Int)= 0.00104815 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00104815 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84358 -0.00012 0.00000 -0.00643 -0.00579 2.83780 R2 2.09627 -0.00001 0.00000 0.00271 0.00271 2.09898 R3 2.09123 0.00002 0.00000 0.00037 0.00037 2.09160 R4 2.88827 0.00043 0.00000 -0.00360 -0.00331 2.88497 R5 2.71796 -0.00069 0.00000 -0.00636 -0.00635 2.71161 R6 2.07207 0.00023 0.00000 0.00703 0.00703 2.07910 R7 2.67457 -0.00007 0.00000 -0.00167 -0.00177 2.67280 R8 2.08135 0.00004 0.00000 -0.00897 -0.00897 2.07238 R9 2.84121 0.00033 0.00000 0.00771 0.00704 2.84825 R10 2.61992 0.00116 0.00000 0.00434 0.00420 2.62412 R11 2.04000 0.00063 0.00000 0.00829 0.00829 2.04829 R12 4.59001 0.00177 0.00000 0.05109 0.05245 4.64245 R13 2.66347 -0.00007 0.00000 0.00007 -0.00028 2.66318 R14 2.03987 0.00015 0.00000 -0.00154 -0.00154 2.03833 R15 4.52572 0.00170 0.00000 0.04003 0.03963 4.56535 R16 2.04815 -0.00008 0.00000 -0.00030 -0.00030 2.04786 R17 4.96584 -0.00059 0.00000 -0.03208 -0.03250 4.93334 R18 2.09731 -0.00009 0.00000 -0.00628 -0.00628 2.09103 R19 2.07749 0.00001 0.00000 0.00689 0.00689 2.08439 R20 2.88406 0.00041 0.00000 -0.00056 -0.00111 2.88295 R21 2.09423 0.00005 0.00000 -0.00312 -0.00312 2.09111 R22 2.09575 -0.00001 0.00000 0.00444 0.00444 2.10019 A1 1.89927 0.00007 0.00000 -0.00913 -0.00775 1.89152 A2 1.92470 0.00008 0.00000 -0.00102 -0.00069 1.92401 A3 1.94330 -0.00026 0.00000 0.02050 0.01776 1.96107 A4 1.85336 -0.00002 0.00000 0.00136 0.00096 1.85432 A5 1.91940 -0.00014 0.00000 -0.00978 -0.00900 1.91040 A6 1.92157 0.00028 0.00000 -0.00309 -0.00236 1.91921 A7 2.09502 0.00027 0.00000 0.02623 0.02641 2.12143 A8 1.91748 -0.00019 0.00000 -0.01978 -0.01934 1.89814 A9 2.03608 -0.00005 0.00000 -0.02387 -0.02397 2.01210 A10 2.03285 0.00010 0.00000 0.00946 0.00869 2.04154 A11 2.17333 -0.00078 0.00000 -0.04773 -0.04745 2.12589 A12 1.90879 0.00052 0.00000 0.01568 0.01593 1.92473 A13 2.07104 0.00020 0.00000 0.01636 0.01528 2.08633 A14 2.08787 0.00017 0.00000 0.00895 0.00921 2.09708 A15 1.20192 0.00190 0.00000 0.05201 0.05177 1.25369 A16 2.12183 -0.00033 0.00000 -0.02377 -0.02316 2.09867 A17 2.01332 -0.00006 0.00000 0.01147 0.01103 2.02434 A18 2.07406 0.00034 0.00000 -0.01518 -0.01693 2.05713 A19 2.10233 0.00009 0.00000 0.01929 0.02007 2.12239 A20 1.27541 0.00132 0.00000 0.07565 0.07466 1.35007 A21 2.10257 -0.00040 0.00000 -0.00057 -0.00034 2.10223 A22 1.90351 -0.00003 0.00000 -0.01785 -0.01775 1.88576 A23 2.03899 0.00076 0.00000 0.01125 0.00984 2.04883 A24 2.12381 -0.00035 0.00000 -0.00654 -0.00601 2.11779 A25 2.10412 -0.00027 0.00000 0.00103 0.00148 2.10560 A26 2.31886 -0.00092 0.00000 -0.03884 -0.03883 2.28003 A27 1.91046 -0.00035 0.00000 0.01626 0.01650 1.92696 A28 1.96896 -0.00048 0.00000 -0.03236 -0.03079 1.93818 A29 1.83722 0.00139 0.00000 0.03211 0.02822 1.86544 A30 1.86801 0.00030 0.00000 0.00408 0.00369 1.87170 A31 1.91632 -0.00038 0.00000 0.00848 0.00831 1.92463 A32 1.96292 -0.00050 0.00000 -0.02698 -0.02519 1.93773 A33 1.95532 0.00017 0.00000 0.03219 0.02638 1.98170 A34 1.91589 -0.00008 0.00000 0.00739 0.00848 1.92437 A35 1.89492 0.00002 0.00000 -0.02400 -0.02178 1.87315 A36 1.90995 0.00028 0.00000 0.00438 0.00544 1.91539 A37 1.93012 -0.00042 0.00000 -0.02273 -0.02091 1.90921 A38 1.85491 0.00003 0.00000 0.00105 0.00035 1.85527 A39 1.03265 0.00007 0.00000 -0.00651 -0.00716 1.02549 D1 -1.01769 -0.00014 0.00000 -0.08187 -0.08201 -1.09969 D2 1.41633 -0.00014 0.00000 -0.11582 -0.11543 1.30090 D3 -3.04402 -0.00021 0.00000 -0.07765 -0.07832 -3.12234 D4 -0.61000 -0.00020 0.00000 -0.11160 -0.11175 -0.72175 D5 1.10070 -0.00044 0.00000 -0.08709 -0.08718 1.01353 D6 -2.74847 -0.00044 0.00000 -0.12104 -0.12060 -2.86907 D7 -1.10756 -0.00014 0.00000 -0.04430 -0.04473 -1.15229 D8 3.09778 0.00003 0.00000 -0.03981 -0.04064 3.05714 D9 0.95114 0.00000 0.00000 -0.00880 -0.00991 0.94123 D10 0.99905 -0.00032 0.00000 -0.04892 -0.04899 0.95006 D11 -1.07880 -0.00015 0.00000 -0.04443 -0.04490 -1.12370 D12 3.05775 -0.00018 0.00000 -0.01342 -0.01417 3.04358 D13 3.03536 -0.00026 0.00000 -0.05488 -0.05448 2.98088 D14 0.95752 -0.00009 0.00000 -0.05038 -0.05039 0.90713 D15 -1.18912 -0.00012 0.00000 -0.01938 -0.01966 -1.20878 D16 -1.50217 0.00068 0.00000 -0.00894 -0.00724 -1.50941 D17 1.71317 -0.00001 0.00000 -0.03122 -0.03059 1.68258 D18 -2.68580 0.00078 0.00000 0.00480 0.00574 -2.68006 D19 2.39271 0.00071 0.00000 0.02374 0.02460 2.41731 D20 -0.67514 0.00002 0.00000 0.00146 0.00124 -0.67390 D21 1.20907 0.00082 0.00000 0.03748 0.03758 1.24665 D22 -2.44437 -0.00041 0.00000 -0.03117 -0.03095 -2.47532 D23 0.59891 -0.00007 0.00000 0.00969 0.00992 0.60883 D24 -1.19074 -0.00072 0.00000 -0.00631 -0.00813 -1.19888 D25 1.35363 -0.00035 0.00000 0.00077 -0.00041 1.35322 D26 -1.88627 -0.00001 0.00000 0.04162 0.04046 -1.84581 D27 2.60726 -0.00066 0.00000 0.02562 0.02241 2.62967 D28 -1.08131 0.00017 0.00000 -0.15818 -0.15794 -1.23925 D29 3.07619 -0.00024 0.00000 -0.19060 -0.18973 2.88646 D30 1.05534 -0.00024 0.00000 -0.18242 -0.18251 0.87284 D31 2.67784 0.00032 0.00000 -0.12817 -0.12880 2.54904 D32 0.55215 -0.00009 0.00000 -0.16059 -0.16059 0.39156 D33 -1.46870 -0.00009 0.00000 -0.15241 -0.15337 -1.62206 D34 -0.32611 -0.00002 0.00000 0.03196 0.03207 -0.29405 D35 3.00739 -0.00080 0.00000 -0.00174 -0.00223 3.00517 D36 2.74023 0.00071 0.00000 0.05618 0.05688 2.79711 D37 -0.20944 -0.00008 0.00000 0.02248 0.02258 -0.18686 D38 1.75842 -0.00036 0.00000 -0.01345 -0.01476 1.74366 D39 -2.53884 0.00051 0.00000 0.01227 0.01259 -2.52625 D40 0.41344 -0.00056 0.00000 0.01043 0.00922 0.42266 D41 -2.91778 0.00020 0.00000 0.04282 0.04238 -2.87540 D42 -2.62983 -0.00094 0.00000 -0.03158 -0.03236 -2.66219 D43 0.32214 -0.00017 0.00000 0.00081 0.00080 0.32294 D44 -1.73379 0.00025 0.00000 0.05813 0.05881 -1.67498 D45 2.50579 -0.00016 0.00000 0.01693 0.01751 2.52331 D46 -0.96014 0.00030 0.00000 0.13791 0.13858 -0.82157 D47 1.16895 0.00050 0.00000 0.17187 0.17186 1.34080 D48 -3.07664 0.00046 0.00000 0.16248 0.16336 -2.91328 D49 1.09461 0.00046 0.00000 0.17888 0.17885 1.27345 D50 -3.05949 0.00066 0.00000 0.21283 0.21213 -2.84736 D51 -1.02189 0.00062 0.00000 0.20344 0.20363 -0.81826 D52 -3.11064 0.00026 0.00000 0.17241 0.17289 -2.93776 D53 -0.98156 0.00046 0.00000 0.20636 0.20617 -0.77539 D54 1.05605 0.00042 0.00000 0.19698 0.19767 1.25371 Item Value Threshold Converged? Maximum Force 0.001904 0.000450 NO RMS Force 0.000513 0.000300 NO Maximum Displacement 0.368009 0.001800 NO RMS Displacement 0.090475 0.001200 NO Predicted change in Energy=-2.294707D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.335983 -1.220251 0.225203 2 6 0 -0.117936 -1.172595 0.597958 3 6 0 -0.078141 1.179109 0.608659 4 6 0 -1.148709 -1.154875 -0.400137 5 6 0 -1.202221 1.230294 -0.248257 6 6 0 -1.553387 0.056632 -0.944901 7 1 0 1.528410 -2.172534 -0.313177 8 1 0 -0.146098 1.734321 1.551938 9 1 0 -1.809477 2.117846 -0.331645 10 1 0 1.964093 -1.247199 1.136147 11 1 0 -0.290173 -1.860407 1.439218 12 1 0 -1.639972 -2.075951 -0.691913 13 1 0 -2.236223 0.096644 -1.785433 14 6 0 1.748097 -0.044776 -0.657470 15 1 0 1.243187 -0.104652 -1.640261 16 1 0 2.834652 -0.053562 -0.847079 17 6 0 1.330543 1.226821 0.074736 18 1 0 2.043867 1.437807 0.893971 19 1 0 1.391312 2.090593 -0.621939 20 3 0 -2.020420 -0.063423 1.620786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501698 0.000000 3 C 2.811354 2.352065 0.000000 4 C 2.563009 1.434922 2.758852 0.000000 5 C 3.559749 2.768687 1.414383 2.390598 0.000000 6 C 3.368684 2.439659 2.418648 1.388625 1.409296 7 H 1.110731 2.130845 3.829399 2.865337 4.363462 8 H 3.561781 3.059580 1.096656 3.628123 2.147124 9 H 4.620269 3.814771 2.182412 3.339462 1.078639 10 H 1.106828 2.151757 3.214955 3.472496 4.252069 11 H 2.127914 1.100213 3.158076 2.148973 3.637559 12 H 3.229494 2.190072 3.837476 1.083908 3.364478 13 H 4.305523 3.432006 3.400107 2.160563 2.171919 14 C 1.526660 2.515979 2.536951 3.112880 3.240005 15 H 2.175575 2.828918 2.907162 2.891719 3.114447 16 H 2.181045 3.472483 3.481812 4.156899 4.278226 17 C 2.451699 2.851148 1.507230 3.470543 2.553279 18 H 2.830835 3.402237 2.156675 4.311526 3.447439 19 H 3.417952 3.796626 2.122373 4.127222 2.757928 20 Li 3.814622 2.428144 2.518081 2.456680 2.415880 6 7 8 9 10 6 C 0.000000 7 H 3.855610 0.000000 8 H 3.321041 4.641783 0.000000 9 H 2.165703 5.435917 2.542008 0.000000 10 H 4.289919 1.773868 3.676309 5.264767 0.000000 11 H 3.309799 2.544711 3.599380 4.612021 2.355757 12 H 2.149281 3.192399 4.667409 4.212655 4.125278 13 H 1.083679 4.635641 4.264816 2.526038 5.290010 14 C 3.315524 2.166600 3.410959 4.176054 2.170147 15 H 2.886237 2.473588 3.937267 3.996340 3.087646 16 H 4.390512 2.545852 4.223349 5.152535 2.473020 17 C 3.275066 3.427133 2.149454 3.289194 2.765638 18 H 4.269583 3.841545 2.305816 4.100348 2.697086 19 H 3.593405 4.276492 2.686317 3.214042 3.815730 20 Li 2.610610 4.558810 2.598020 2.935034 4.184799 11 12 13 14 15 11 H 0.000000 12 H 2.531825 0.000000 13 H 4.244471 2.504291 0.000000 14 C 3.441971 3.950426 4.143321 0.000000 15 H 3.862261 3.619114 3.488250 1.106525 0.000000 16 H 4.272748 4.912880 5.159152 1.103010 1.778907 17 C 3.744263 4.507772 4.178439 1.525593 2.172939 18 H 4.077163 5.332185 5.224663 2.166219 3.072882 19 H 4.762999 5.153025 4.299833 2.165262 2.424463 20 Li 2.501174 3.089270 3.416800 4.403693 4.613811 16 17 18 19 20 16 H 0.000000 17 C 2.179786 0.000000 18 H 2.425032 1.106569 0.000000 19 H 2.594478 1.111373 1.774807 0.000000 20 Li 5.446299 3.909470 4.393220 4.616223 0.000000 Stoichiometry C8H11Li Framework group C1[X(C8H11Li)] Deg. of freedom 54 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 -1.388627 1.160783 0.198435 2 6 0 0.057542 1.188934 0.602045 3 6 0 0.134345 -1.161646 0.635005 4 6 0 1.109077 1.213871 -0.373994 5 6 0 1.277686 -1.164241 -0.197608 6 6 0 1.584993 0.019316 -0.898229 7 1 0 -1.616517 2.097534 -0.353188 8 1 0 0.209554 -1.704490 1.584909 9 1 0 1.929910 -2.021115 -0.259524 10 1 0 -2.036679 1.164370 1.095700 11 1 0 0.177346 1.891824 1.439936 12 1 0 1.560140 2.155699 -0.664438 13 1 0 2.286830 0.006026 -1.723824 14 6 0 -1.722855 -0.041466 -0.681098 15 1 0 -1.200594 0.034889 -1.653626 16 1 0 -2.804193 -0.088518 -0.893526 17 6 0 -1.258466 -1.284199 0.072155 18 1 0 -1.977828 -1.523294 0.878286 19 1 0 -1.261327 -2.156001 -0.617123 20 3 0 1.990394 0.184988 1.675385 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6302303 1.9133309 1.5086949 Standard basis: VSTO-6G (5D, 7F) There are 47 symmetry adapted cartesian basis functions of A symmetry. There are 47 symmetry adapted basis functions of A symmetry. 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 220.9101179576 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= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Further Work\reactants_Li_TS_freezebond_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999781 0.011204 -0.010777 -0.014042 Ang= 2.40 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903779. 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) = 0.109848601993 A.U. after 17 cycles NFock= 16 Conv=0.33D-08 -V/T= 1.0040 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 -0.000440434 0.000453917 -0.000284519 2 6 -0.003481275 0.000740479 0.001074360 3 6 -0.000673052 -0.000040933 -0.000957857 4 6 -0.000730734 0.001326348 -0.001852613 5 6 -0.002115946 -0.002960260 0.001380084 6 6 0.001083518 -0.000671296 -0.000539245 7 1 0.000117593 -0.000100425 0.000184608 8 1 -0.000185917 -0.001676903 0.000977691 9 1 0.000243432 0.000022382 0.000956424 10 1 -0.000058833 0.000251651 0.000078111 11 1 -0.000693339 0.002483690 0.000563634 12 1 0.000435666 0.000540716 0.001786658 13 1 -0.000496031 0.000077208 0.000347272 14 6 0.002104211 -0.000375712 0.000977956 15 1 -0.000817009 -0.000283056 0.000221065 16 1 -0.000147903 0.000103523 -0.001049453 17 6 -0.001124351 0.000225519 0.000675514 18 1 -0.000361772 -0.000437531 0.000304685 19 1 0.000485095 0.000219022 0.000269103 20 3 0.006857081 0.000101661 -0.005113477 ------------------------------------------------------------------- Cartesian Forces: Max 0.006857081 RMS 0.001514145 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006596426 RMS 0.001443658 Search for a saddle point. Step number 9 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07279 -0.00411 0.00177 0.00748 0.01227 Eigenvalues --- 0.01295 0.01581 0.01666 0.01871 0.02295 Eigenvalues --- 0.02582 0.02983 0.03102 0.03173 0.03393 Eigenvalues --- 0.03596 0.03637 0.04791 0.05139 0.05666 Eigenvalues --- 0.06190 0.06665 0.07161 0.07356 0.07430 Eigenvalues --- 0.09439 0.09600 0.09755 0.10274 0.10458 Eigenvalues --- 0.12941 0.14296 0.14660 0.15154 0.17318 Eigenvalues --- 0.24607 0.25074 0.25492 0.25540 0.25567 Eigenvalues --- 0.26661 0.26781 0.26942 0.27509 0.27676 Eigenvalues --- 0.28387 0.32650 0.34819 0.36882 0.37993 Eigenvalues --- 0.40659 0.43516 0.47049 0.55079 Eigenvectors required to have negative eigenvalues: D27 D18 D26 D17 D38 1 0.29519 -0.29082 0.28909 -0.26634 -0.22688 D44 D16 D25 D5 D28 1 0.21059 -0.20875 0.19933 0.18395 -0.17820 RFO step: Lambda0=3.289528158D-05 Lambda=-4.15904033D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10851919 RMS(Int)= 0.00673401 Iteration 2 RMS(Cart)= 0.00728888 RMS(Int)= 0.00167241 Iteration 3 RMS(Cart)= 0.00001774 RMS(Int)= 0.00167234 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00167234 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83780 0.00036 0.00000 -0.00444 -0.00474 2.83305 R2 2.09898 0.00002 0.00000 0.00511 0.00511 2.10409 R3 2.09160 0.00002 0.00000 0.00161 0.00161 2.09321 R4 2.88497 -0.00109 0.00000 -0.00360 -0.00326 2.88171 R5 2.71161 -0.00134 0.00000 -0.02938 -0.03021 2.68140 R6 2.07910 -0.00101 0.00000 0.00120 0.00120 2.08030 R7 2.67280 -0.00055 0.00000 0.01884 0.01968 2.69248 R8 2.07238 0.00000 0.00000 0.00229 0.00229 2.07467 R9 2.84825 -0.00097 0.00000 -0.01327 -0.01300 2.83525 R10 2.62412 -0.00186 0.00000 0.01632 0.01614 2.64026 R11 2.04829 -0.00114 0.00000 -0.00464 -0.00464 2.04364 R12 4.64245 -0.00537 0.00000 -0.14187 -0.14040 4.50206 R13 2.66318 -0.00079 0.00000 -0.03075 -0.03173 2.63146 R14 2.03833 -0.00019 0.00000 0.00162 0.00162 2.03996 R15 4.56535 -0.00544 0.00000 0.02091 0.01905 4.58440 R16 2.04786 0.00005 0.00000 0.00185 0.00185 2.04970 R17 4.93334 0.00179 0.00000 0.02874 0.02957 4.96291 R18 2.09103 0.00019 0.00000 -0.00377 -0.00377 2.08726 R19 2.08439 0.00003 0.00000 0.00538 0.00538 2.08977 R20 2.88295 -0.00054 0.00000 -0.00183 -0.00187 2.88108 R21 2.09111 -0.00009 0.00000 -0.00346 -0.00346 2.08765 R22 2.10019 0.00003 0.00000 0.00556 0.00556 2.10575 A1 1.89152 -0.00061 0.00000 -0.02483 -0.02286 1.86866 A2 1.92401 0.00014 0.00000 -0.00200 -0.00182 1.92218 A3 1.96107 0.00073 0.00000 0.04641 0.04285 2.00391 A4 1.85432 0.00010 0.00000 -0.00070 -0.00134 1.85298 A5 1.91040 0.00049 0.00000 -0.00817 -0.00764 1.90277 A6 1.91921 -0.00088 0.00000 -0.01364 -0.01224 1.90697 A7 2.12143 0.00037 0.00000 0.04271 0.04092 2.16235 A8 1.89814 0.00006 0.00000 0.01154 0.00956 1.90770 A9 2.01210 -0.00031 0.00000 0.01866 0.01690 2.02901 A10 2.04154 -0.00038 0.00000 -0.00514 -0.00575 2.03579 A11 2.12589 0.00141 0.00000 -0.01373 -0.01322 2.11266 A12 1.92473 -0.00067 0.00000 -0.00407 -0.00410 1.92063 A13 2.08633 -0.00106 0.00000 -0.00318 -0.00609 2.08024 A14 2.09708 -0.00014 0.00000 -0.00442 -0.00360 2.09348 A15 1.25369 -0.00660 0.00000 -0.02746 -0.02966 1.22403 A16 2.09867 0.00108 0.00000 0.00602 0.00754 2.10622 A17 2.02434 0.00112 0.00000 -0.06888 -0.06786 1.95648 A18 2.05713 -0.00014 0.00000 0.02573 0.01979 2.07691 A19 2.12239 -0.00077 0.00000 -0.03218 -0.02662 2.09577 A20 1.35007 -0.00515 0.00000 -0.15421 -0.15183 1.19824 A21 2.10223 0.00084 0.00000 0.00432 0.00387 2.10610 A22 1.88576 0.00133 0.00000 0.11785 0.11511 2.00087 A23 2.04883 -0.00163 0.00000 -0.00042 -0.00445 2.04438 A24 2.11779 0.00076 0.00000 -0.01308 -0.01192 2.10588 A25 2.10560 0.00056 0.00000 0.00462 0.00571 2.11130 A26 2.28003 0.00355 0.00000 0.03258 0.03180 2.31183 A27 1.92696 0.00068 0.00000 0.01671 0.01699 1.94395 A28 1.93818 0.00121 0.00000 -0.02363 -0.02304 1.91514 A29 1.86544 -0.00325 0.00000 0.00843 0.00644 1.87188 A30 1.87170 -0.00060 0.00000 0.00244 0.00233 1.87403 A31 1.92463 0.00120 0.00000 0.01100 0.01041 1.93504 A32 1.93773 0.00083 0.00000 -0.01475 -0.01342 1.92432 A33 1.98170 -0.00017 0.00000 0.00056 -0.00353 1.97817 A34 1.92437 0.00003 0.00000 0.02028 0.02139 1.94576 A35 1.87315 0.00002 0.00000 -0.01620 -0.01499 1.85815 A36 1.91539 -0.00047 0.00000 0.00644 0.00759 1.92298 A37 1.90921 0.00065 0.00000 -0.01063 -0.00984 1.89937 A38 1.85527 -0.00003 0.00000 -0.00144 -0.00183 1.85344 A39 1.02549 0.00020 0.00000 0.01207 0.01012 1.03560 D1 -1.09969 0.00025 0.00000 0.10764 0.10672 -0.99297 D2 1.30090 0.00025 0.00000 0.20355 0.20414 1.50503 D3 -3.12234 0.00040 0.00000 0.12375 0.12206 -3.00028 D4 -0.72175 0.00039 0.00000 0.21966 0.21948 -0.50227 D5 1.01353 0.00091 0.00000 0.11000 0.10829 1.12182 D6 -2.86907 0.00091 0.00000 0.20591 0.20571 -2.66336 D7 -1.15229 0.00055 0.00000 -0.11909 -0.11978 -1.27206 D8 3.05714 0.00010 0.00000 -0.11786 -0.11870 2.93844 D9 0.94123 0.00043 0.00000 -0.09128 -0.09312 0.84811 D10 0.95006 0.00059 0.00000 -0.12578 -0.12610 0.82396 D11 -1.12370 0.00014 0.00000 -0.12455 -0.12502 -1.24872 D12 3.04358 0.00047 0.00000 -0.09797 -0.09945 2.94413 D13 2.98088 0.00050 0.00000 -0.13920 -0.13891 2.84197 D14 0.90713 0.00004 0.00000 -0.13797 -0.13784 0.76929 D15 -1.20878 0.00037 0.00000 -0.11139 -0.11226 -1.32104 D16 -1.50941 -0.00201 0.00000 0.12070 0.12248 -1.38693 D17 1.68258 0.00055 0.00000 0.15652 0.15802 1.84060 D18 -2.68006 -0.00142 0.00000 0.06322 0.06451 -2.61555 D19 2.41731 -0.00217 0.00000 0.02083 0.02081 2.43812 D20 -0.67390 0.00039 0.00000 0.05665 0.05635 -0.61754 D21 1.24665 -0.00158 0.00000 -0.03665 -0.03716 1.20949 D22 -2.47532 0.00118 0.00000 0.09626 0.09837 -2.37695 D23 0.60883 0.00000 0.00000 0.05405 0.05576 0.66460 D24 -1.19888 0.00134 0.00000 0.00195 -0.00255 -1.20143 D25 1.35322 0.00091 0.00000 0.13381 0.13480 1.48802 D26 -1.84581 -0.00028 0.00000 0.09161 0.09219 -1.75362 D27 2.62967 0.00107 0.00000 0.03950 0.03388 2.66354 D28 -1.23925 -0.00073 0.00000 0.05429 0.05482 -1.18443 D29 2.88646 -0.00001 0.00000 0.02982 0.03062 2.91708 D30 0.87284 -0.00001 0.00000 0.03000 0.03022 0.90306 D31 2.54904 -0.00102 0.00000 0.08970 0.08941 2.63844 D32 0.39156 -0.00031 0.00000 0.06524 0.06521 0.45677 D33 -1.62206 -0.00030 0.00000 0.06541 0.06482 -1.55725 D34 -0.29405 0.00050 0.00000 -0.08191 -0.08140 -0.37545 D35 3.00517 0.00267 0.00000 -0.01898 -0.01922 2.98595 D36 2.79711 -0.00210 0.00000 -0.11807 -0.11754 2.67957 D37 -0.18686 0.00007 0.00000 -0.05514 -0.05536 -0.24222 D38 1.74366 0.00183 0.00000 0.02248 0.01876 1.76242 D39 -2.52625 -0.00101 0.00000 0.01608 0.01653 -2.50972 D40 0.42266 0.00079 0.00000 -0.08338 -0.08393 0.33873 D41 -2.87540 -0.00135 0.00000 -0.14752 -0.14800 -3.02340 D42 -2.66219 0.00201 0.00000 -0.04041 -0.04002 -2.70221 D43 0.32294 -0.00012 0.00000 -0.10456 -0.10409 0.21885 D44 -1.67498 -0.00222 0.00000 -0.10354 -0.10644 -1.78142 D45 2.52331 -0.00004 0.00000 -0.02277 -0.01780 2.50551 D46 -0.82157 0.00007 0.00000 0.00611 0.00665 -0.81492 D47 1.34080 -0.00037 0.00000 0.03801 0.03817 1.37897 D48 -2.91328 -0.00030 0.00000 0.03384 0.03460 -2.87868 D49 1.27345 -0.00038 0.00000 0.03755 0.03738 1.31084 D50 -2.84736 -0.00082 0.00000 0.06945 0.06891 -2.77845 D51 -0.81826 -0.00075 0.00000 0.06529 0.06534 -0.75293 D52 -2.93776 0.00016 0.00000 0.03832 0.03838 -2.89938 D53 -0.77539 -0.00028 0.00000 0.07022 0.06991 -0.70548 D54 1.25371 -0.00021 0.00000 0.06605 0.06633 1.32005 Item Value Threshold Converged? Maximum Force 0.006596 0.000450 NO RMS Force 0.001444 0.000300 NO Maximum Displacement 0.405092 0.001800 NO RMS Displacement 0.108598 0.001200 NO Predicted change in Energy=-2.441471D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.315718 -1.223336 0.143732 2 6 0 -0.122155 -1.191507 0.566902 3 6 0 -0.106431 1.154866 0.590309 4 6 0 -1.213841 -1.187352 -0.339513 5 6 0 -1.173224 1.192555 -0.353398 6 6 0 -1.574878 0.008227 -0.965863 7 1 0 1.449409 -2.127864 -0.491635 8 1 0 -0.244746 1.733434 1.513047 9 1 0 -1.718850 2.109561 -0.516827 10 1 0 1.969753 -1.366815 1.026117 11 1 0 -0.247167 -1.798130 1.476981 12 1 0 -1.804347 -2.082775 -0.477548 13 1 0 -2.306725 0.014171 -1.766391 14 6 0 1.781434 0.003223 -0.633501 15 1 0 1.369704 0.010718 -1.658396 16 1 0 2.883819 -0.006380 -0.720553 17 6 0 1.324092 1.232004 0.144542 18 1 0 2.003490 1.418963 0.995370 19 1 0 1.401066 2.125547 -0.516788 20 3 0 -1.808734 -0.019270 1.649820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499188 0.000000 3 C 2.806739 2.346543 0.000000 4 C 2.575556 1.418937 2.752619 0.000000 5 C 3.504069 2.763232 1.424798 2.380294 0.000000 6 C 3.332190 2.428813 2.427507 1.397165 1.392506 7 H 1.113434 2.113546 3.790457 2.828534 4.233497 8 H 3.612833 3.076605 1.097869 3.591951 2.153657 9 H 4.555562 3.823736 2.176485 3.340076 1.079499 10 H 1.107679 2.148882 3.295352 3.468779 4.281558 11 H 2.133202 1.100847 3.086451 2.146430 3.626578 12 H 3.295365 2.171406 3.808616 1.081450 3.337891 13 H 4.278094 3.416176 3.420016 2.161951 2.161010 14 C 1.524936 2.547940 2.527455 3.236598 3.197338 15 H 2.184827 2.936484 2.923136 3.138395 3.092934 16 H 2.164928 3.478210 3.465321 4.281437 4.246392 17 C 2.455355 2.853669 1.500351 3.539589 2.546779 18 H 2.860081 3.393598 2.164622 4.350403 3.458604 19 H 3.414468 3.807550 2.107234 4.224271 2.743017 20 Li 3.671550 2.321939 2.323574 2.382385 2.425958 6 7 8 9 10 6 C 0.000000 7 H 3.732839 0.000000 8 H 3.300089 4.668890 0.000000 9 H 2.153594 5.290961 2.536699 0.000000 10 H 4.292218 1.775817 3.840918 5.298270 0.000000 11 H 3.315604 2.619646 3.531749 4.627221 2.303052 12 H 2.159490 3.254099 4.578021 4.193392 4.125220 13 H 1.084657 4.507978 4.238200 2.509515 5.290888 14 C 3.372731 2.161457 3.421506 4.086840 2.160278 15 H 3.024925 2.437461 3.953764 3.904803 3.076404 16 H 4.465464 2.571114 4.219460 5.069840 2.395236 17 C 3.336863 3.421862 2.141375 3.235276 2.819204 18 H 4.317560 3.885637 2.328400 4.076699 2.786152 19 H 3.679804 4.253760 2.642477 3.119957 3.860124 20 Li 2.626260 4.432550 2.353027 3.038808 4.059785 11 12 13 14 15 11 H 0.000000 12 H 2.515157 0.000000 13 H 4.248021 2.512108 0.000000 14 C 3.437183 4.151329 4.242240 0.000000 15 H 3.964441 3.981421 3.678017 1.104530 0.000000 16 H 4.224050 5.133163 5.294898 1.105859 1.781119 17 C 3.664145 4.600205 4.279908 1.524604 2.178120 18 H 3.955641 5.378780 5.308363 2.169528 3.070393 19 H 4.699685 5.290198 4.446025 2.159297 2.403488 20 Li 2.373333 2.963742 3.452478 4.254805 4.587773 16 17 18 19 20 16 H 0.000000 17 C 2.171344 0.000000 18 H 2.398119 1.104737 0.000000 19 H 2.604840 1.114317 1.774485 0.000000 20 Li 5.257270 3.694069 4.126726 4.426878 0.000000 Stoichiometry C8H11Li Framework group C1[X(C8H11Li)] Deg. of freedom 54 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 -1.285057 1.248784 0.099394 2 6 0 0.133981 1.193601 0.579863 3 6 0 0.070527 -1.151612 0.626914 4 6 0 1.260455 1.158036 -0.282213 5 6 0 1.172942 -1.220631 -0.273067 6 6 0 1.622121 -0.051266 -0.881258 7 1 0 -1.375370 2.148618 -0.550128 8 1 0 0.160566 -1.722456 1.560374 9 1 0 1.706215 -2.149879 -0.405109 10 1 0 -1.970579 1.414825 0.953467 11 1 0 0.234881 1.807766 1.487875 12 1 0 1.873719 2.040166 -0.405856 13 1 0 2.384876 -0.080415 -1.651866 14 6 0 -1.743963 0.022972 -0.683050 15 1 0 -1.292142 -0.003975 -1.690581 16 1 0 -2.841617 0.053128 -0.814081 17 6 0 -1.342446 -1.205763 0.125288 18 1 0 -2.058647 -1.369933 0.950241 19 1 0 -1.410946 -2.104943 -0.529300 20 3 0 1.752560 0.000790 1.741244 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6336986 1.9324567 1.5206728 Standard basis: VSTO-6G (5D, 7F) There are 47 symmetry adapted cartesian basis functions of A symmetry. There are 47 symmetry adapted basis functions of A symmetry. 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 220.9354210354 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= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Further Work\reactants_Li_TS_freezebond_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999402 -0.000652 0.009939 0.033114 Ang= -3.96 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903779. 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) = 0.110308880537 A.U. after 17 cycles NFock= 16 Conv=0.27D-08 -V/T= 1.0040 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 0.000789735 -0.003281486 -0.002009696 2 6 0.002007430 -0.000163791 0.000940938 3 6 0.002024832 0.001642985 0.003065076 4 6 0.002243334 -0.005456088 -0.001676803 5 6 -0.001924171 0.000755481 -0.001943497 6 6 -0.002936786 0.002440728 -0.002495255 7 1 0.000684564 -0.000082451 0.000363236 8 1 0.000963349 0.002592955 -0.000359254 9 1 -0.000842090 0.000904643 0.000027816 10 1 -0.000442828 0.000265866 0.000384413 11 1 0.000584868 -0.001801968 -0.000302560 12 1 -0.000471686 0.000132638 -0.000186487 13 1 0.000968634 0.000063989 -0.000948073 14 6 0.003917121 -0.000729705 0.002756233 15 1 -0.001791584 -0.000528262 0.000666749 16 1 -0.000330788 0.000328395 -0.002663001 17 6 -0.001173926 0.002470636 -0.003447543 18 1 -0.001130947 -0.001034515 0.001171841 19 1 0.002015731 0.000365785 0.000809484 20 3 -0.005154793 0.001114167 0.005846384 ------------------------------------------------------------------- Cartesian Forces: Max 0.005846384 RMS 0.002015842 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005739555 RMS 0.001520941 Search for a saddle point. Step number 10 out of a maximum of 120 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 --- -0.07250 -0.00219 0.00361 0.00754 0.01223 Eigenvalues --- 0.01318 0.01588 0.01685 0.01875 0.02299 Eigenvalues --- 0.02596 0.02982 0.03104 0.03173 0.03390 Eigenvalues --- 0.03596 0.03636 0.04796 0.05094 0.05587 Eigenvalues --- 0.06181 0.06664 0.07154 0.07376 0.07449 Eigenvalues --- 0.09438 0.09671 0.09796 0.10428 0.10770 Eigenvalues --- 0.12950 0.14300 0.14534 0.15202 0.17573 Eigenvalues --- 0.24606 0.25083 0.25492 0.25540 0.25567 Eigenvalues --- 0.26662 0.26790 0.26988 0.27519 0.27666 Eigenvalues --- 0.28382 0.32648 0.34848 0.36892 0.37975 Eigenvalues --- 0.40656 0.43462 0.47052 0.55322 Eigenvectors required to have negative eigenvalues: D27 D18 D26 D17 D44 1 0.31327 -0.29473 0.28538 -0.26759 0.23047 D38 D16 D25 D5 D28 1 -0.21542 -0.21299 0.18814 0.18712 -0.17098 RFO step: Lambda0=3.870801256D-05 Lambda=-2.97126075D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10699444 RMS(Int)= 0.00748400 Iteration 2 RMS(Cart)= 0.00819002 RMS(Int)= 0.00125371 Iteration 3 RMS(Cart)= 0.00005735 RMS(Int)= 0.00125253 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00125253 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83305 0.00125 0.00000 0.01027 0.01024 2.84330 R2 2.10409 -0.00006 0.00000 -0.00135 -0.00135 2.10274 R3 2.09321 0.00001 0.00000 -0.00199 -0.00199 2.09121 R4 2.88171 0.00206 0.00000 0.00054 0.00123 2.88294 R5 2.68140 0.00282 0.00000 -0.01809 -0.01824 2.66316 R6 2.08030 0.00068 0.00000 -0.00396 -0.00396 2.07634 R7 2.69248 0.00420 0.00000 0.02507 0.02524 2.71772 R8 2.07467 0.00094 0.00000 0.00470 0.00470 2.07937 R9 2.83525 0.00165 0.00000 0.00080 0.00081 2.83606 R10 2.64026 0.00487 0.00000 0.03002 0.02895 2.66921 R11 2.04364 0.00017 0.00000 -0.00415 -0.00415 2.03949 R12 4.50206 0.00574 0.00000 0.00699 0.00617 4.50822 R13 2.63146 0.00213 0.00000 -0.01709 -0.01782 2.61364 R14 2.03996 0.00119 0.00000 0.00946 0.00946 2.04942 R15 4.58440 0.00369 0.00000 0.08329 0.08335 4.66775 R16 2.04970 0.00005 0.00000 -0.00091 -0.00091 2.04879 R17 4.96291 -0.00049 0.00000 0.01012 0.01109 4.97400 R18 2.08726 0.00005 0.00000 0.00720 0.00720 2.09446 R19 2.08977 -0.00012 0.00000 -0.00579 -0.00579 2.08398 R20 2.88108 0.00352 0.00000 0.00542 0.00591 2.88700 R21 2.08765 0.00003 0.00000 0.00494 0.00494 2.09259 R22 2.10575 -0.00005 0.00000 -0.00538 -0.00538 2.10037 A1 1.86866 0.00079 0.00000 -0.00269 -0.00116 1.86750 A2 1.92218 -0.00021 0.00000 0.00308 0.00395 1.92613 A3 2.00391 -0.00100 0.00000 -0.01208 -0.01586 1.98805 A4 1.85298 -0.00020 0.00000 -0.00079 -0.00130 1.85168 A5 1.90277 0.00003 0.00000 0.00195 0.00261 1.90538 A6 1.90697 0.00064 0.00000 0.01097 0.01236 1.91933 A7 2.16235 -0.00018 0.00000 -0.01550 -0.01512 2.14723 A8 1.90770 -0.00031 0.00000 0.00500 0.00540 1.91310 A9 2.02901 0.00032 0.00000 0.02128 0.02120 2.05021 A10 2.03579 0.00053 0.00000 -0.02383 -0.02488 2.01091 A11 2.11266 -0.00048 0.00000 0.00571 0.00571 2.11837 A12 1.92063 0.00002 0.00000 -0.02419 -0.02422 1.89640 A13 2.08024 0.00103 0.00000 -0.01610 -0.02008 2.06016 A14 2.09348 -0.00022 0.00000 0.02635 0.03078 2.12427 A15 1.22403 0.00547 0.00000 0.09058 0.09054 1.31457 A16 2.10622 -0.00073 0.00000 -0.01195 -0.01268 2.09354 A17 1.95648 -0.00098 0.00000 -0.11280 -0.11392 1.84256 A18 2.07691 0.00074 0.00000 0.01453 0.01220 2.08912 A19 2.09577 -0.00002 0.00000 -0.01212 -0.01076 2.08501 A20 1.19824 0.00463 0.00000 0.00452 0.00312 1.20135 A21 2.10610 -0.00059 0.00000 0.00035 0.00089 2.10699 A22 2.00087 -0.00114 0.00000 0.05244 0.05338 2.05425 A23 2.04438 0.00094 0.00000 0.00338 0.00177 2.04615 A24 2.10588 -0.00009 0.00000 -0.00661 -0.00584 2.10003 A25 2.11130 -0.00046 0.00000 0.00683 0.00767 2.11898 A26 2.31183 -0.00257 0.00000 -0.02161 -0.02110 2.29073 A27 1.94395 -0.00170 0.00000 -0.02849 -0.02834 1.91561 A28 1.91514 -0.00044 0.00000 0.02601 0.02640 1.94154 A29 1.87188 0.00361 0.00000 0.01213 0.00989 1.88177 A30 1.87403 0.00037 0.00000 -0.01114 -0.01105 1.86298 A31 1.93504 -0.00165 0.00000 -0.01797 -0.01792 1.91712 A32 1.92432 -0.00023 0.00000 0.02041 0.02074 1.94506 A33 1.97817 0.00018 0.00000 -0.00489 -0.00877 1.96940 A34 1.94576 -0.00091 0.00000 -0.02329 -0.02254 1.92323 A35 1.85815 0.00082 0.00000 0.03094 0.03243 1.89059 A36 1.92298 0.00037 0.00000 -0.00169 -0.00089 1.92209 A37 1.89937 -0.00034 0.00000 0.00610 0.00697 1.90634 A38 1.85344 -0.00011 0.00000 -0.00530 -0.00558 1.84785 A39 1.03560 0.00067 0.00000 -0.00761 -0.00848 1.02712 D1 -0.99297 -0.00020 0.00000 0.14093 0.14042 -0.85256 D2 1.50503 -0.00034 0.00000 0.16654 0.16711 1.67214 D3 -3.00028 -0.00029 0.00000 0.14177 0.14058 -2.85970 D4 -0.50227 -0.00043 0.00000 0.16737 0.16727 -0.33500 D5 1.12182 -0.00023 0.00000 0.13374 0.13291 1.25473 D6 -2.66336 -0.00037 0.00000 0.15935 0.15960 -2.50376 D7 -1.27206 -0.00028 0.00000 -0.02864 -0.02890 -1.30096 D8 2.93844 0.00061 0.00000 -0.01375 -0.01402 2.92443 D9 0.84811 -0.00100 0.00000 -0.06010 -0.06127 0.78684 D10 0.82396 0.00010 0.00000 -0.03873 -0.03895 0.78501 D11 -1.24872 0.00098 0.00000 -0.02384 -0.02407 -1.27279 D12 2.94413 -0.00063 0.00000 -0.07019 -0.07132 2.87281 D13 2.84197 0.00022 0.00000 -0.03256 -0.03215 2.80982 D14 0.76929 0.00111 0.00000 -0.01768 -0.01727 0.75202 D15 -1.32104 -0.00050 0.00000 -0.06402 -0.06453 -1.38557 D16 -1.38693 0.00050 0.00000 0.05614 0.05673 -1.33020 D17 1.84060 -0.00047 0.00000 0.07922 0.08050 1.92109 D18 -2.61555 0.00118 0.00000 -0.01386 -0.01068 -2.62624 D19 2.43812 0.00086 0.00000 0.03546 0.03463 2.47275 D20 -0.61754 -0.00010 0.00000 0.05854 0.05839 -0.55915 D21 1.20949 0.00154 0.00000 -0.03454 -0.03279 1.17671 D22 -2.37695 -0.00211 0.00000 -0.03360 -0.03421 -2.41117 D23 0.66460 -0.00061 0.00000 -0.00232 -0.00279 0.66181 D24 -1.20143 -0.00152 0.00000 -0.06915 -0.06916 -1.27059 D25 1.48802 -0.00225 0.00000 0.03820 0.03600 1.52402 D26 -1.75362 -0.00074 0.00000 0.06949 0.06742 -1.68619 D27 2.66354 -0.00166 0.00000 0.00266 0.00106 2.66460 D28 -1.18443 0.00051 0.00000 0.15110 0.15144 -1.03299 D29 2.91708 0.00061 0.00000 0.17588 0.17668 3.09376 D30 0.90306 0.00073 0.00000 0.17634 0.17674 1.07980 D31 2.63844 0.00017 0.00000 0.21957 0.21889 2.85734 D32 0.45677 0.00027 0.00000 0.24435 0.24413 0.70090 D33 -1.55725 0.00040 0.00000 0.24481 0.24419 -1.31306 D34 -0.37545 0.00001 0.00000 -0.07020 -0.06918 -0.44463 D35 2.98595 -0.00191 0.00000 -0.08918 -0.08903 2.89692 D36 2.67957 0.00101 0.00000 -0.09152 -0.09030 2.58927 D37 -0.24222 -0.00092 0.00000 -0.11050 -0.11015 -0.35237 D38 1.76242 -0.00091 0.00000 -0.06248 -0.06294 1.69948 D39 -2.50972 0.00057 0.00000 0.01520 0.01014 -2.49958 D40 0.33873 -0.00029 0.00000 -0.04824 -0.04910 0.28963 D41 -3.02340 0.00170 0.00000 -0.03100 -0.03083 -3.05423 D42 -2.70221 -0.00184 0.00000 -0.07899 -0.08025 -2.78246 D43 0.21885 0.00014 0.00000 -0.06174 -0.06199 0.15686 D44 -1.78142 0.00216 0.00000 -0.00695 -0.00443 -1.78585 D45 2.50551 0.00042 0.00000 0.01678 0.01778 2.52328 D46 -0.81492 0.00065 0.00000 -0.09061 -0.08941 -0.90433 D47 1.37897 -0.00013 0.00000 -0.12665 -0.12624 1.25273 D48 -2.87868 -0.00025 0.00000 -0.13045 -0.12945 -3.00813 D49 1.31084 -0.00012 0.00000 -0.12862 -0.12832 1.18251 D50 -2.77845 -0.00090 0.00000 -0.16466 -0.16516 -2.94361 D51 -0.75293 -0.00102 0.00000 -0.16847 -0.16837 -0.92129 D52 -2.89938 -0.00085 0.00000 -0.14077 -0.14037 -3.03975 D53 -0.70548 -0.00163 0.00000 -0.17681 -0.17721 -0.88269 D54 1.32005 -0.00176 0.00000 -0.18062 -0.18042 1.13963 Item Value Threshold Converged? Maximum Force 0.005740 0.000450 NO RMS Force 0.001521 0.000300 NO Maximum Displacement 0.370643 0.001800 NO RMS Displacement 0.109769 0.001200 NO Predicted change in Energy=-2.547657D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.324153 -1.238040 0.066299 2 6 0 -0.087139 -1.189099 0.585627 3 6 0 -0.125706 1.170711 0.591341 4 6 0 -1.216974 -1.225237 -0.255949 5 6 0 -1.147745 1.154753 -0.420327 6 6 0 -1.556482 -0.050208 -0.962462 7 1 0 1.376593 -2.084579 -0.653959 8 1 0 -0.306092 1.860903 1.429121 9 1 0 -1.633503 2.082418 -0.702509 10 1 0 2.026897 -1.487074 0.884069 11 1 0 -0.148128 -1.731071 1.539463 12 1 0 -1.870947 -2.083065 -0.291132 13 1 0 -2.265662 -0.089634 -1.781573 14 6 0 1.770573 0.042566 -0.632395 15 1 0 1.295976 0.109065 -1.631770 16 1 0 2.860922 0.048363 -0.797524 17 6 0 1.330082 1.223807 0.230510 18 1 0 1.949295 1.278083 1.146945 19 1 0 1.519161 2.170292 -0.320653 20 3 0 -1.917887 0.036889 1.643282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504607 0.000000 3 C 2.860042 2.360132 0.000000 4 C 2.561511 1.409285 2.765743 0.000000 5 C 3.474556 2.762331 1.438156 2.386663 0.000000 6 C 3.281364 2.419219 2.439686 1.412486 1.383078 7 H 1.112722 2.116830 3.795337 2.761064 4.113409 8 H 3.757450 3.172056 1.100354 3.632276 2.151160 9 H 4.512675 3.841010 2.186026 3.363553 1.084504 10 H 1.106623 2.155692 3.432669 3.448319 4.331172 11 H 2.140305 1.098752 3.052831 2.149839 3.628772 12 H 3.324228 2.179416 3.796273 1.079253 3.320117 13 H 4.197647 3.399768 3.434910 2.171835 2.156670 14 C 1.525586 2.540014 2.523116 3.267182 3.130258 15 H 2.167701 2.918063 2.844379 3.160406 2.921101 16 H 2.182357 3.483602 3.479735 4.306344 4.175619 17 C 2.467324 2.820769 1.500778 3.566785 2.562808 18 H 2.808820 3.247943 2.150780 4.273170 3.473213 19 H 3.435766 3.832369 2.129902 4.361220 2.855459 20 Li 3.824022 2.444037 2.367287 2.385648 2.470065 6 7 8 9 10 6 C 0.000000 7 H 3.582843 0.000000 8 H 3.306885 4.768383 0.000000 9 H 2.149791 5.140710 2.520900 0.000000 10 H 4.279587 1.773538 4.116901 5.353227 0.000000 11 H 3.326919 2.694595 3.597138 4.666420 2.284691 12 H 2.163811 3.267746 4.578529 4.192476 4.114547 13 H 1.084174 4.303178 4.237106 2.506355 5.242571 14 C 3.344674 2.163430 3.445104 3.969087 2.169139 15 H 2.934256 2.403058 3.873579 3.652327 3.067793 16 H 4.421581 2.602553 4.274720 4.934194 2.425061 17 C 3.373210 3.424889 2.125941 3.223441 2.874294 18 H 4.301677 3.857297 2.346502 4.111433 2.778709 19 H 3.847352 4.270286 2.547348 3.176921 3.884003 20 Li 2.632128 4.542195 2.443517 3.125347 4.296533 11 12 13 14 15 11 H 0.000000 12 H 2.538323 0.000000 13 H 4.267030 2.520115 0.000000 14 C 3.397671 4.230300 4.198724 0.000000 15 H 3.940591 4.078253 3.570320 1.108340 0.000000 16 H 4.205030 5.214404 5.221998 1.102797 1.774460 17 C 3.553838 4.631857 4.324694 1.527733 2.170692 18 H 3.688938 5.287687 5.311566 2.173590 3.084589 19 H 4.632550 5.439187 4.643968 2.165089 2.453059 20 Li 2.503698 2.870255 3.444791 4.333991 4.589128 16 17 18 19 20 16 H 0.000000 17 C 2.186778 0.000000 18 H 2.474719 1.107350 0.000000 19 H 2.555448 1.111470 1.770563 0.000000 20 Li 5.366068 3.735505 4.091701 4.496860 0.000000 Stoichiometry C8H11Li Framework group C1[X(C8H11Li)] Deg. of freedom 54 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 -1.244588 1.299460 0.049870 2 6 0 0.144842 1.171262 0.612802 3 6 0 0.055082 -1.187147 0.604382 4 6 0 1.301016 1.149857 -0.192734 5 6 0 1.107955 -1.222018 -0.374665 6 6 0 1.598420 -0.038518 -0.895893 7 1 0 -1.228209 2.151037 -0.666160 8 1 0 0.171166 -1.890140 1.442896 9 1 0 1.551331 -2.173394 -0.647523 10 1 0 -1.958285 1.582471 0.846837 11 1 0 0.204966 1.704536 1.571582 12 1 0 2.001365 1.970963 -0.201847 13 1 0 2.334238 -0.033844 -1.692124 14 6 0 -1.737536 0.048421 -0.670767 15 1 0 -1.235888 -0.039036 -1.655205 16 1 0 -2.820826 0.102792 -0.869989 17 6 0 -1.389305 -1.159170 0.197810 18 1 0 -2.039216 -1.184037 1.094036 19 1 0 -1.611951 -2.091306 -0.365143 20 3 0 1.871999 -0.157639 1.719268 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6194854 1.9204856 1.5121821 Standard basis: VSTO-6G (5D, 7F) There are 47 symmetry adapted cartesian basis functions of A symmetry. There are 47 symmetry adapted basis functions of A symmetry. 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 220.7873892000 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= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Further Work\reactants_Li_TS_freezebond_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999827 -0.010642 -0.005022 0.014416 Ang= -2.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903779. 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) = 0.109086483687 A.U. after 16 cycles NFock= 15 Conv=0.91D-08 -V/T= 1.0040 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 -0.000084138 0.000765014 -0.000760863 2 6 -0.000079258 -0.004408660 -0.000018636 3 6 -0.004005535 0.002776754 0.000308642 4 6 0.000061708 0.001096532 0.001857726 5 6 0.003043813 0.000866784 -0.000536263 6 6 -0.002535435 0.000387822 -0.001054664 7 1 0.000693489 -0.000088680 0.000336214 8 1 -0.000415045 -0.001114288 -0.000199304 9 1 -0.000097076 -0.000771947 0.000989160 10 1 -0.000440553 0.001010054 0.000370143 11 1 -0.000682299 -0.000173948 0.000210896 12 1 0.000579700 -0.000677336 0.000129614 13 1 0.000755874 -0.000183649 -0.000522547 14 6 0.000152380 0.000860743 -0.000619635 15 1 -0.000677702 0.000288809 0.000371443 16 1 -0.000172869 0.000049058 -0.000047748 17 6 0.000675625 -0.001504039 0.000299886 18 1 -0.000222114 -0.000929298 -0.000083342 19 1 0.000090861 -0.000063052 0.000101270 20 3 0.003358573 0.001813328 -0.001131991 ------------------------------------------------------------------- Cartesian Forces: Max 0.004408660 RMS 0.001263596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003679069 RMS 0.000846285 Search for a saddle point. Step number 11 out of a maximum of 120 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 --- -0.07199 -0.00167 0.00295 0.00763 0.01223 Eigenvalues --- 0.01327 0.01618 0.01685 0.01928 0.02349 Eigenvalues --- 0.02620 0.02982 0.03121 0.03186 0.03389 Eigenvalues --- 0.03598 0.03648 0.04797 0.05113 0.05609 Eigenvalues --- 0.06193 0.06669 0.07159 0.07391 0.07466 Eigenvalues --- 0.09441 0.09663 0.09797 0.10433 0.10948 Eigenvalues --- 0.12967 0.14307 0.14560 0.15187 0.17553 Eigenvalues --- 0.24604 0.25083 0.25492 0.25540 0.25567 Eigenvalues --- 0.26663 0.26787 0.26979 0.27515 0.27672 Eigenvalues --- 0.28383 0.32653 0.34850 0.36881 0.37979 Eigenvalues --- 0.40653 0.43522 0.47038 0.55357 Eigenvectors required to have negative eigenvalues: D27 D26 D18 D17 D44 1 0.31556 0.28366 -0.28104 -0.27249 0.23590 D16 D38 D25 D5 D28 1 -0.21825 -0.20365 0.18741 0.18396 -0.17578 RFO step: Lambda0=1.454529866D-04 Lambda=-2.58066940D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12611939 RMS(Int)= 0.00771929 Iteration 2 RMS(Cart)= 0.00937058 RMS(Int)= 0.00250126 Iteration 3 RMS(Cart)= 0.00004300 RMS(Int)= 0.00250111 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00250111 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84330 -0.00035 0.00000 0.00649 0.00644 2.84974 R2 2.10274 -0.00012 0.00000 -0.00456 -0.00456 2.09818 R3 2.09121 -0.00023 0.00000 0.00096 0.00096 2.09217 R4 2.88294 0.00016 0.00000 0.00588 0.00668 2.88962 R5 2.66316 -0.00128 0.00000 -0.02045 -0.01946 2.64370 R6 2.07634 0.00031 0.00000 0.00244 0.00244 2.07878 R7 2.71772 -0.00235 0.00000 0.03539 0.03428 2.75200 R8 2.07937 -0.00078 0.00000 -0.00236 -0.00236 2.07701 R9 2.83606 0.00033 0.00000 0.00309 0.00275 2.83881 R10 2.66921 0.00179 0.00000 0.02502 0.02462 2.69383 R11 2.03949 0.00018 0.00000 -0.00230 -0.00230 2.03720 R12 4.50822 -0.00028 0.00000 -0.04381 -0.04534 4.46288 R13 2.61364 0.00104 0.00000 -0.02567 -0.02632 2.58732 R14 2.04942 -0.00087 0.00000 -0.00373 -0.00373 2.04569 R15 4.66775 -0.00242 0.00000 0.01303 0.01231 4.68006 R16 2.04879 -0.00009 0.00000 -0.00226 -0.00226 2.04654 R17 4.97400 0.00109 0.00000 0.03036 0.03197 5.00597 R18 2.09446 -0.00003 0.00000 -0.00015 -0.00015 2.09430 R19 2.08398 -0.00016 0.00000 -0.00334 -0.00334 2.08065 R20 2.88700 -0.00090 0.00000 0.00093 0.00236 2.88936 R21 2.09259 -0.00024 0.00000 -0.00181 -0.00181 2.09078 R22 2.10037 -0.00009 0.00000 -0.00310 -0.00310 2.09728 A1 1.86750 0.00051 0.00000 0.01522 0.01827 1.88577 A2 1.92613 -0.00030 0.00000 -0.00992 -0.00821 1.91793 A3 1.98805 -0.00008 0.00000 -0.01063 -0.01854 1.96950 A4 1.85168 0.00013 0.00000 0.00304 0.00209 1.85376 A5 1.90538 0.00003 0.00000 0.01086 0.01173 1.91710 A6 1.91933 -0.00024 0.00000 -0.00664 -0.00335 1.91598 A7 2.14723 0.00074 0.00000 0.01386 0.01500 2.16222 A8 1.91310 0.00072 0.00000 0.02037 0.01922 1.93232 A9 2.05021 -0.00086 0.00000 0.00711 0.00587 2.05607 A10 2.01091 -0.00005 0.00000 -0.00537 -0.00591 2.00500 A11 2.11837 -0.00005 0.00000 -0.03420 -0.03487 2.08350 A12 1.89640 0.00047 0.00000 -0.01478 -0.01473 1.88167 A13 2.06016 0.00046 0.00000 -0.01928 -0.02571 2.03445 A14 2.12427 -0.00112 0.00000 0.01669 0.01946 2.14373 A15 1.31457 -0.00183 0.00000 0.03983 0.03730 1.35187 A16 2.09354 0.00069 0.00000 0.01105 0.01127 2.10481 A17 1.84256 0.00188 0.00000 0.00612 0.00612 1.84867 A18 2.08912 -0.00057 0.00000 -0.01256 -0.02115 2.06796 A19 2.08501 0.00008 0.00000 -0.00390 0.00437 2.08938 A20 1.20135 -0.00368 0.00000 -0.13877 -0.14107 1.06029 A21 2.10699 0.00038 0.00000 0.01367 0.01317 2.12016 A22 2.05425 0.00085 0.00000 0.08945 0.08745 2.14171 A23 2.04615 -0.00027 0.00000 -0.01497 -0.01830 2.02785 A24 2.10003 0.00003 0.00000 -0.00080 0.00047 2.10050 A25 2.11898 0.00022 0.00000 0.02175 0.02364 2.14261 A26 2.29073 0.00234 0.00000 0.05675 0.05697 2.34769 A27 1.91561 0.00061 0.00000 0.00438 0.00225 1.91786 A28 1.94154 -0.00032 0.00000 0.00514 0.00708 1.94862 A29 1.88177 -0.00031 0.00000 -0.02620 -0.02623 1.85554 A30 1.86298 0.00014 0.00000 0.00821 0.00819 1.87117 A31 1.91712 -0.00024 0.00000 -0.00321 -0.00387 1.91325 A32 1.94506 0.00013 0.00000 0.01216 0.01267 1.95773 A33 1.96940 0.00078 0.00000 -0.04344 -0.04994 1.91946 A34 1.92323 0.00023 0.00000 0.00924 0.00914 1.93237 A35 1.89059 -0.00059 0.00000 0.01721 0.02106 1.91165 A36 1.92209 -0.00063 0.00000 0.00543 0.00853 1.93062 A37 1.90634 -0.00018 0.00000 0.00900 0.00952 1.91586 A38 1.84785 0.00036 0.00000 0.00600 0.00494 1.85279 A39 1.02712 0.00086 0.00000 -0.00185 -0.00306 1.02407 D1 -0.85256 -0.00059 0.00000 0.09252 0.09087 -0.76168 D2 1.67214 0.00006 0.00000 0.16069 0.16193 1.83407 D3 -2.85970 -0.00086 0.00000 0.08559 0.08256 -2.77714 D4 -0.33500 -0.00022 0.00000 0.15376 0.15362 -0.18139 D5 1.25473 -0.00025 0.00000 0.11021 0.10667 1.36140 D6 -2.50376 0.00040 0.00000 0.17837 0.17773 -2.32603 D7 -1.30096 -0.00014 0.00000 -0.01642 -0.01618 -1.31714 D8 2.92443 -0.00050 0.00000 -0.03248 -0.03219 2.89224 D9 0.78684 -0.00026 0.00000 -0.03340 -0.03486 0.75197 D10 0.78501 0.00047 0.00000 0.00371 0.00313 0.78814 D11 -1.27279 0.00011 0.00000 -0.01235 -0.01288 -1.28567 D12 2.87281 0.00035 0.00000 -0.01327 -0.01556 2.85725 D13 2.80982 0.00050 0.00000 0.00985 0.01050 2.82032 D14 0.75202 0.00014 0.00000 -0.00621 -0.00551 0.74651 D15 -1.38557 0.00039 0.00000 -0.00713 -0.00818 -1.39375 D16 -1.33020 0.00106 0.00000 0.13337 0.13549 -1.19470 D17 1.92109 0.00078 0.00000 0.04406 0.04731 1.96840 D18 -2.62624 0.00212 0.00000 0.07181 0.07432 -2.55192 D19 2.47275 -0.00020 0.00000 0.05580 0.05526 2.52800 D20 -0.55915 -0.00048 0.00000 -0.03352 -0.03293 -0.59208 D21 1.17671 0.00087 0.00000 -0.00576 -0.00592 1.17079 D22 -2.41117 0.00135 0.00000 0.09589 0.09512 -2.31605 D23 0.66181 -0.00040 0.00000 0.05037 0.05111 0.71292 D24 -1.27059 0.00031 0.00000 0.00878 0.00824 -1.26235 D25 1.52402 0.00067 0.00000 0.17151 0.16741 1.69143 D26 -1.68619 -0.00108 0.00000 0.12599 0.12340 -1.56279 D27 2.66460 -0.00037 0.00000 0.08441 0.08053 2.74513 D28 -1.03299 0.00039 0.00000 0.13711 0.14061 -0.89238 D29 3.09376 0.00048 0.00000 0.15442 0.15815 -3.03127 D30 1.07980 0.00026 0.00000 0.13254 0.13476 1.21456 D31 2.85734 -0.00006 0.00000 0.20396 0.20404 3.06138 D32 0.70090 0.00003 0.00000 0.22126 0.22158 0.92249 D33 -1.31306 -0.00019 0.00000 0.19938 0.19819 -1.11487 D34 -0.44463 -0.00043 0.00000 -0.08852 -0.08429 -0.52892 D35 2.89692 -0.00038 0.00000 -0.12380 -0.12150 2.77542 D36 2.58927 -0.00027 0.00000 -0.00042 0.00241 2.59168 D37 -0.35237 -0.00022 0.00000 -0.03570 -0.03480 -0.38717 D38 1.69948 0.00189 0.00000 -0.02981 -0.03544 1.66403 D39 -2.49958 0.00012 0.00000 -0.00634 -0.00889 -2.50847 D40 0.28963 -0.00131 0.00000 -0.12925 -0.12942 0.16021 D41 -3.05423 -0.00139 0.00000 -0.09637 -0.09420 3.13475 D42 -2.78246 0.00047 0.00000 -0.08242 -0.08421 -2.86667 D43 0.15686 0.00040 0.00000 -0.04954 -0.04900 0.10787 D44 -1.78585 -0.00138 0.00000 -0.04884 -0.04540 -1.83125 D45 2.52328 0.00019 0.00000 0.02954 0.03689 2.56018 D46 -0.90433 -0.00099 0.00000 -0.11527 -0.11115 -1.01548 D47 1.25273 -0.00060 0.00000 -0.13043 -0.12829 1.12444 D48 -3.00813 -0.00063 0.00000 -0.11493 -0.11175 -3.11988 D49 1.18251 -0.00057 0.00000 -0.12747 -0.12586 1.05666 D50 -2.94361 -0.00018 0.00000 -0.14263 -0.14299 -3.08660 D51 -0.92129 -0.00022 0.00000 -0.12713 -0.12645 -1.04774 D52 -3.03975 -0.00047 0.00000 -0.11181 -0.11024 3.13320 D53 -0.88269 -0.00008 0.00000 -0.12697 -0.12737 -1.01007 D54 1.13963 -0.00011 0.00000 -0.11147 -0.11083 1.02880 Item Value Threshold Converged? Maximum Force 0.003679 0.000450 NO RMS Force 0.000846 0.000300 NO Maximum Displacement 0.485596 0.001800 NO RMS Displacement 0.128666 0.001200 NO Predicted change in Energy=-1.915587D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.310524 -1.229286 -0.024601 2 6 0 -0.064400 -1.177905 0.592700 3 6 0 -0.162499 1.120191 0.593500 4 6 0 -1.252601 -1.238177 -0.143305 5 6 0 -1.077375 1.094592 -0.539258 6 6 0 -1.546448 -0.116524 -0.972544 7 1 0 1.310067 -2.024242 -0.799731 8 1 0 -0.407969 1.858830 1.369509 9 1 0 -1.450821 2.024622 -0.948473 10 1 0 2.053352 -1.539207 0.735593 11 1 0 -0.058098 -1.631231 1.594975 12 1 0 -1.934401 -2.071208 -0.085213 13 1 0 -2.233679 -0.215559 -1.803658 14 6 0 1.731935 0.102321 -0.647055 15 1 0 1.202028 0.253409 -1.608620 16 1 0 2.811378 0.126332 -0.862683 17 6 0 1.317245 1.190121 0.344165 18 1 0 1.879064 1.088327 1.291847 19 1 0 1.577973 2.188822 -0.063687 20 3 0 -1.827887 0.195614 1.642948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508017 0.000000 3 C 2.841107 2.300189 0.000000 4 C 2.565887 1.398985 2.700574 0.000000 5 C 3.371549 2.733439 1.456295 2.372613 0.000000 6 C 3.209224 2.402704 2.428430 1.425513 1.369148 7 H 1.110307 2.131739 3.741257 2.759721 3.936350 8 H 3.799108 3.153289 1.099106 3.548727 2.162304 9 H 4.366518 3.814912 2.203508 3.366517 1.082531 10 H 1.107131 2.153098 3.464475 3.434007 4.285276 11 H 2.158174 1.100045 2.929877 2.145448 3.608877 12 H 3.352915 2.180473 3.712858 1.078039 3.311033 13 H 4.093172 3.372598 3.438078 2.182896 2.156905 14 C 1.529122 2.530373 2.482724 3.310310 2.981350 15 H 2.172389 2.915186 2.731772 3.224466 2.654581 16 H 2.189211 3.476963 3.457191 4.346873 4.020514 17 C 2.447358 2.752863 1.502232 3.569084 2.554166 18 H 2.725363 3.066213 2.157935 4.156874 3.477574 19 H 3.428779 3.803036 2.145487 4.445538 2.911080 20 Li 3.828927 2.469709 2.174787 2.361654 2.476581 6 7 8 9 10 6 C 0.000000 7 H 3.439321 0.000000 8 H 3.268543 4.768176 0.000000 9 H 2.143415 4.902848 2.547169 0.000000 10 H 4.230876 1.773401 4.243419 5.274104 0.000000 11 H 3.331918 2.785849 3.514794 4.666269 2.281497 12 H 2.181434 3.322546 4.459979 4.213655 4.105962 13 H 1.082980 4.103333 4.207766 2.522423 5.155432 14 C 3.301762 2.173373 3.425062 3.730419 2.170170 15 H 2.845270 2.419436 3.746828 3.257391 3.071410 16 H 4.365969 2.623521 4.283506 4.666605 2.429631 17 C 3.412005 3.411843 2.115388 3.166937 2.853821 18 H 4.279400 3.792959 2.414586 4.121143 2.691417 19 H 3.987813 4.285259 2.471216 3.159652 3.842269 20 Li 2.649045 4.554251 2.203911 3.194200 4.347058 11 12 13 14 15 11 H 0.000000 12 H 2.556780 0.000000 13 H 4.276446 2.546773 0.000000 14 C 3.352033 4.299059 4.143051 0.000000 15 H 3.924642 4.190680 3.473047 1.108258 0.000000 16 H 4.166894 5.287348 5.143434 1.101030 1.778363 17 C 3.378775 4.625346 4.381568 1.528985 2.168887 18 H 3.352683 5.140182 5.310078 2.180183 3.093247 19 H 4.474450 5.521331 4.830864 2.171984 2.504791 20 Li 2.543977 2.852432 3.494685 4.233811 4.444820 16 17 18 19 20 16 H 0.000000 17 C 2.195578 0.000000 18 H 2.537054 1.106393 0.000000 19 H 2.532499 1.109832 1.771784 0.000000 20 Li 5.273117 3.545100 3.829059 4.299461 0.000000 Stoichiometry C8H11Li Framework group C1[X(C8H11Li)] Deg. of freedom 54 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 -1.162964 1.344124 -0.030726 2 6 0 0.173046 1.137930 0.637613 3 6 0 0.031835 -1.157446 0.590960 4 6 0 1.389917 1.086876 -0.050701 5 6 0 0.989557 -1.207166 -0.504983 6 6 0 1.599038 -0.044123 -0.892838 7 1 0 -1.048549 2.148611 -0.787356 8 1 0 0.167626 -1.931690 1.359166 9 1 0 1.280665 -2.163585 -0.920184 10 1 0 -1.899772 1.716225 0.707104 11 1 0 0.173260 1.571149 1.648762 12 1 0 2.151628 1.842787 0.052079 13 1 0 2.325941 -0.002477 -1.694538 14 6 0 -1.694825 0.075457 -0.698426 15 1 0 -1.144957 -0.112771 -1.642063 16 1 0 -2.761298 0.168466 -0.955823 17 6 0 -1.435848 -1.067590 0.283495 18 1 0 -2.021986 -0.924786 1.210940 19 1 0 -1.782148 -2.025949 -0.156224 20 3 0 1.740349 -0.431450 1.723924 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6492586 1.9498734 1.5667009 Standard basis: VSTO-6G (5D, 7F) There are 47 symmetry adapted cartesian basis functions of A symmetry. There are 47 symmetry adapted basis functions of A symmetry. 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 221.8198467777 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= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Further Work\reactants_Li_TS_freezebond_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999649 -0.010878 0.004766 0.023683 Ang= -3.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903779. 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) = 0.110169508794 A.U. after 16 cycles NFock= 15 Conv=0.95D-08 -V/T= 1.0040 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 0.000411108 0.001683682 -0.000673702 2 6 -0.001571276 -0.005536903 0.001466574 3 6 0.009439326 0.009339265 -0.002065391 4 6 0.000652576 -0.006339901 -0.002878315 5 6 -0.002392899 0.002302454 0.000211076 6 6 -0.003262370 0.000009825 -0.003212720 7 1 -0.000349008 0.000201240 0.000078765 8 1 0.000100712 0.003087418 0.000224299 9 1 0.001207464 0.000364232 0.000013345 10 1 -0.000056170 0.000430595 -0.000226428 11 1 0.000355426 -0.000286188 -0.000250641 12 1 0.000117828 0.001312851 0.001554403 13 1 0.000890327 -0.000156049 -0.000688883 14 6 0.002197843 -0.000951229 0.001122405 15 1 0.000579264 -0.000093067 -0.000360399 16 1 -0.000050128 -0.000133739 0.000119912 17 6 0.000052064 0.000173650 -0.001633323 18 1 -0.000109216 -0.000195015 -0.000314158 19 1 0.000028515 -0.000262029 0.000024946 20 3 -0.008241389 -0.004951091 0.007488238 ------------------------------------------------------------------- Cartesian Forces: Max 0.009439326 RMS 0.002818107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012236729 RMS 0.002530373 Search for a saddle point. Step number 12 out of a maximum of 120 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 --- -0.07018 -0.00355 0.00280 0.00772 0.01231 Eigenvalues --- 0.01322 0.01659 0.01704 0.01960 0.02394 Eigenvalues --- 0.02613 0.02985 0.03122 0.03327 0.03425 Eigenvalues --- 0.03609 0.03901 0.04801 0.05084 0.05632 Eigenvalues --- 0.06230 0.06683 0.07164 0.07409 0.07519 Eigenvalues --- 0.09432 0.09663 0.09782 0.10430 0.11641 Eigenvalues --- 0.12953 0.14301 0.14458 0.15258 0.17555 Eigenvalues --- 0.24576 0.25061 0.25492 0.25538 0.25566 Eigenvalues --- 0.26666 0.26773 0.26979 0.27492 0.27664 Eigenvalues --- 0.28379 0.32623 0.34728 0.36759 0.37975 Eigenvalues --- 0.40594 0.43397 0.46993 0.55545 Eigenvectors required to have negative eigenvalues: D27 D18 D17 D26 D44 1 0.32216 -0.28116 -0.27317 0.26863 0.26157 D16 D38 D28 D5 A11 1 -0.23568 -0.18848 -0.17739 0.17342 -0.17282 RFO step: Lambda0=5.154979737D-04 Lambda=-6.40261412D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.795 Iteration 1 RMS(Cart)= 0.07577977 RMS(Int)= 0.00454563 Iteration 2 RMS(Cart)= 0.00406457 RMS(Int)= 0.00142093 Iteration 3 RMS(Cart)= 0.00000969 RMS(Int)= 0.00142090 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00142090 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84974 0.00298 0.00000 0.00890 0.00883 2.85857 R2 2.09818 -0.00020 0.00000 -0.00078 -0.00078 2.09740 R3 2.09217 -0.00031 0.00000 -0.00203 -0.00203 2.09015 R4 2.88962 0.00241 0.00000 -0.00094 -0.00134 2.88828 R5 2.64370 0.00192 0.00000 -0.00004 0.00033 2.64403 R6 2.07878 -0.00011 0.00000 -0.00957 -0.00957 2.06921 R7 2.75200 0.00343 0.00000 0.01020 0.00972 2.76172 R8 2.07701 0.00221 0.00000 0.00382 0.00382 2.08083 R9 2.83881 -0.00040 0.00000 -0.00105 -0.00112 2.83769 R10 2.69383 0.00499 0.00000 0.02488 0.02401 2.71784 R11 2.03720 -0.00101 0.00000 -0.01151 -0.01151 2.02568 R12 4.46288 0.00347 0.00000 -0.07529 -0.07639 4.38649 R13 2.58732 0.00629 0.00000 -0.00196 -0.00201 2.58530 R14 2.04569 -0.00011 0.00000 0.00345 0.00345 2.04914 R15 4.68006 0.01041 0.00000 0.12145 0.12367 4.80373 R16 2.04654 -0.00002 0.00000 -0.00334 -0.00334 2.04320 R17 5.00597 -0.00188 0.00000 -0.06146 -0.06181 4.94416 R18 2.09430 0.00002 0.00000 0.00081 0.00081 2.09511 R19 2.08065 -0.00008 0.00000 -0.00257 -0.00257 2.07808 R20 2.88936 0.00165 0.00000 0.00113 0.00122 2.89059 R21 2.09078 -0.00031 0.00000 0.00253 0.00253 2.09331 R22 2.09728 -0.00024 0.00000 -0.00582 -0.00582 2.09146 A1 1.88577 -0.00144 0.00000 -0.00523 -0.00506 1.88072 A2 1.91793 -0.00072 0.00000 -0.00250 -0.00183 1.91610 A3 1.96950 0.00345 0.00000 0.00754 0.00620 1.97570 A4 1.85376 0.00063 0.00000 0.00580 0.00563 1.85939 A5 1.91710 -0.00153 0.00000 -0.00514 -0.00416 1.91294 A6 1.91598 -0.00056 0.00000 -0.00065 -0.00087 1.91511 A7 2.16222 0.00030 0.00000 -0.00693 -0.00684 2.15539 A8 1.93232 -0.00024 0.00000 0.01201 0.01138 1.94370 A9 2.05607 0.00049 0.00000 0.02605 0.02483 2.08090 A10 2.00500 -0.00165 0.00000 -0.02656 -0.02650 1.97850 A11 2.08350 0.00334 0.00000 0.00603 0.00518 2.08867 A12 1.88167 0.00045 0.00000 0.01365 0.01413 1.89580 A13 2.03445 -0.00037 0.00000 -0.03643 -0.03737 1.99708 A14 2.14373 0.00060 0.00000 0.00490 0.00617 2.14990 A15 1.35187 0.00518 0.00000 0.10316 0.10543 1.45730 A16 2.10481 -0.00024 0.00000 0.03090 0.02999 2.13480 A17 1.84867 -0.00300 0.00000 -0.13529 -0.13428 1.71440 A18 2.06796 0.00454 0.00000 0.03069 0.03019 2.09815 A19 2.08938 -0.00364 0.00000 -0.02195 -0.02978 2.05960 A20 1.06029 0.01224 0.00000 0.10445 0.10224 1.16252 A21 2.12016 -0.00045 0.00000 0.00571 0.00489 2.12504 A22 2.14171 -0.00042 0.00000 0.10628 0.10960 2.25131 A23 2.02785 0.00163 0.00000 -0.00512 -0.00697 2.02088 A24 2.10050 -0.00068 0.00000 0.00018 0.00067 2.10118 A25 2.14261 -0.00054 0.00000 0.01123 0.01172 2.15433 A26 2.34769 -0.00465 0.00000 -0.05491 -0.05502 2.29267 A27 1.91786 -0.00252 0.00000 -0.01169 -0.01118 1.90668 A28 1.94862 -0.00022 0.00000 0.00915 0.00989 1.95851 A29 1.85554 0.00446 0.00000 -0.00418 -0.00629 1.84925 A30 1.87117 0.00060 0.00000 0.00381 0.00349 1.87466 A31 1.91325 -0.00072 0.00000 -0.00005 0.00070 1.91395 A32 1.95773 -0.00173 0.00000 0.00242 0.00283 1.96055 A33 1.91946 -0.00039 0.00000 -0.00462 -0.00515 1.91431 A34 1.93237 -0.00118 0.00000 -0.01880 -0.01893 1.91344 A35 1.91165 0.00158 0.00000 0.02381 0.02393 1.93558 A36 1.93062 0.00025 0.00000 -0.01208 -0.01251 1.91811 A37 1.91586 -0.00024 0.00000 0.00830 0.00858 1.92444 A38 1.85279 0.00001 0.00000 0.00435 0.00447 1.85726 A39 1.02407 0.00121 0.00000 -0.00436 -0.00621 1.01786 D1 -0.76168 -0.00120 0.00000 0.07492 0.07564 -0.68604 D2 1.83407 -0.00004 0.00000 0.14239 0.14277 1.97685 D3 -2.77714 -0.00076 0.00000 0.07226 0.07273 -2.70441 D4 -0.18139 0.00040 0.00000 0.13973 0.13986 -0.04153 D5 1.36140 -0.00192 0.00000 0.06964 0.07084 1.43224 D6 -2.32603 -0.00076 0.00000 0.13711 0.13797 -2.18806 D7 -1.31714 0.00024 0.00000 -0.01865 -0.01847 -1.33561 D8 2.89224 0.00127 0.00000 -0.02155 -0.02170 2.87054 D9 0.75197 0.00060 0.00000 -0.02729 -0.02697 0.72500 D10 0.78814 -0.00037 0.00000 -0.02388 -0.02371 0.76442 D11 -1.28567 0.00066 0.00000 -0.02679 -0.02694 -1.31261 D12 2.85725 -0.00002 0.00000 -0.03253 -0.03222 2.82503 D13 2.82032 -0.00083 0.00000 -0.02022 -0.01982 2.80050 D14 0.74651 0.00020 0.00000 -0.02313 -0.02305 0.72346 D15 -1.39375 -0.00048 0.00000 -0.02887 -0.02833 -1.42208 D16 -1.19470 0.00072 0.00000 0.01740 0.01585 -1.17885 D17 1.96840 0.00161 0.00000 0.05068 0.05022 2.01862 D18 -2.55192 0.00115 0.00000 -0.04805 -0.04414 -2.59606 D19 2.52800 -0.00031 0.00000 -0.04952 -0.05139 2.47662 D20 -0.59208 0.00059 0.00000 -0.01623 -0.01702 -0.60910 D21 1.17079 0.00013 0.00000 -0.11496 -0.11138 1.05941 D22 -2.31605 -0.00271 0.00000 -0.00628 -0.00653 -2.32258 D23 0.71292 0.00179 0.00000 0.13674 0.13528 0.84820 D24 -1.26235 -0.00370 0.00000 -0.03944 -0.03830 -1.30065 D25 1.69143 -0.00518 0.00000 -0.00432 -0.00447 1.68695 D26 -1.56279 -0.00068 0.00000 0.13870 0.13734 -1.42545 D27 2.74513 -0.00617 0.00000 -0.03748 -0.03624 2.70889 D28 -0.89238 0.00063 0.00000 0.08591 0.08531 -0.80707 D29 -3.03127 0.00137 0.00000 0.11696 0.11659 -2.91468 D30 1.21456 0.00109 0.00000 0.10835 0.10813 1.32269 D31 3.06138 -0.00063 0.00000 0.10529 0.10496 -3.11685 D32 0.92249 0.00011 0.00000 0.13634 0.13624 1.05873 D33 -1.11487 -0.00017 0.00000 0.12773 0.12778 -0.98709 D34 -0.52892 0.00309 0.00000 -0.01418 -0.01408 -0.54300 D35 2.77542 0.00036 0.00000 -0.05685 -0.05608 2.71935 D36 2.59168 0.00223 0.00000 -0.04700 -0.04841 2.54326 D37 -0.38717 -0.00050 0.00000 -0.08966 -0.09041 -0.47758 D38 1.66403 -0.00353 0.00000 -0.10181 -0.09686 1.56717 D39 -2.50847 -0.00161 0.00000 -0.06417 -0.06623 -2.57470 D40 0.16021 0.00230 0.00000 -0.01468 -0.01366 0.14655 D41 3.13475 0.00510 0.00000 0.02793 0.02855 -3.11988 D42 -2.86667 -0.00207 0.00000 -0.15851 -0.15868 -3.02535 D43 0.10787 0.00073 0.00000 -0.11590 -0.11646 -0.00859 D44 -1.83125 0.00036 0.00000 0.02257 0.02578 -1.80546 D45 2.56018 -0.00127 0.00000 0.03872 0.03358 2.59376 D46 -1.01548 0.00294 0.00000 -0.02325 -0.02315 -1.03863 D47 1.12444 0.00136 0.00000 -0.05824 -0.05830 1.06615 D48 -3.11988 0.00138 0.00000 -0.05507 -0.05515 3.10815 D49 1.05666 0.00210 0.00000 -0.03952 -0.03953 1.01713 D50 -3.08660 0.00052 0.00000 -0.07451 -0.07468 3.12190 D51 -1.04774 0.00054 0.00000 -0.07134 -0.07153 -1.11927 D52 3.13320 0.00128 0.00000 -0.03325 -0.03288 3.10031 D53 -1.01007 -0.00030 0.00000 -0.06823 -0.06803 -1.07810 D54 1.02880 -0.00028 0.00000 -0.06507 -0.06489 0.96391 Item Value Threshold Converged? Maximum Force 0.012237 0.000450 NO RMS Force 0.002530 0.000300 NO Maximum Displacement 0.409974 0.001800 NO RMS Displacement 0.075775 0.001200 NO Predicted change in Energy=-4.115258D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.301906 -1.214065 -0.071126 2 6 0 -0.052317 -1.166317 0.601202 3 6 0 -0.148125 1.134664 0.607490 4 6 0 -1.263040 -1.263390 -0.093332 5 6 0 -1.059480 1.064171 -0.532801 6 6 0 -1.549096 -0.143523 -0.949219 7 1 0 1.252999 -1.975502 -0.877159 8 1 0 -0.416681 1.917991 1.333267 9 1 0 -1.306427 1.987425 -1.045102 10 1 0 2.064858 -1.565778 0.648294 11 1 0 0.002045 -1.526451 1.633834 12 1 0 -1.950554 -2.075456 0.036833 13 1 0 -2.209985 -0.258032 -1.797240 14 6 0 1.729237 0.129840 -0.660491 15 1 0 1.176776 0.306756 -1.605305 16 1 0 2.802823 0.157596 -0.896956 17 6 0 1.334085 1.186632 0.372379 18 1 0 1.868689 1.001474 1.324735 19 1 0 1.644510 2.192233 0.029881 20 3 0 -2.044836 0.109575 1.607222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512688 0.000000 3 C 2.842470 2.302983 0.000000 4 C 2.565517 1.399160 2.735845 0.000000 5 C 3.313555 2.697298 1.461438 2.377417 0.000000 6 C 3.169436 2.385427 2.453533 1.438219 1.368083 7 H 1.109895 2.131708 3.720277 2.729825 3.834808 8 H 3.838703 3.190868 1.101125 3.587854 2.150445 9 H 4.242826 3.772161 2.190873 3.387558 1.084359 10 H 1.106058 2.155045 3.491611 3.422916 4.251248 11 H 2.166590 1.094981 2.856128 2.157022 3.540123 12 H 3.366325 2.179070 3.725488 1.071946 3.312967 13 H 4.028256 3.351572 3.460288 2.193343 2.161177 14 C 1.528412 2.538863 2.478293 3.349101 2.943845 15 H 2.163853 2.923917 2.708737 3.271717 2.593219 16 H 2.194584 3.485548 3.453421 4.381353 3.983952 17 C 2.441532 2.740592 1.501641 3.600633 2.561934 18 H 2.679232 2.985479 2.144696 4.116826 3.468220 19 H 3.424974 3.805981 2.160006 4.517782 2.983404 20 Li 3.971091 2.571014 2.376506 2.321233 2.542022 6 7 8 9 10 6 C 0.000000 7 H 3.348594 0.000000 8 H 3.277491 4.778400 0.000000 9 H 2.146863 4.720558 2.540297 0.000000 10 H 4.199467 1.775949 4.331729 5.182510 0.000000 11 H 3.315222 2.841060 3.482794 4.608268 2.286489 12 H 2.205864 3.332886 4.470025 4.253526 4.093555 13 H 1.081215 3.973476 4.213204 2.534602 5.095598 14 C 3.302356 2.169381 3.431840 3.579637 2.168106 15 H 2.839644 2.396813 3.710848 3.050373 3.061664 16 H 4.362637 2.636750 4.293961 4.500685 2.429487 17 C 3.439283 3.401031 2.126823 3.102068 2.861105 18 H 4.261824 3.753638 2.462315 4.082841 2.662112 19 H 4.075967 4.283225 2.454085 3.147311 3.831681 20 Li 2.616335 4.625518 2.448736 3.332625 4.540478 11 12 13 14 15 11 H 0.000000 12 H 2.581562 0.000000 13 H 4.274837 2.595025 0.000000 14 C 3.315180 4.346314 4.118265 0.000000 15 H 3.902905 4.260487 3.438892 1.108686 0.000000 16 H 4.133433 5.334142 5.109941 1.099670 1.779898 17 C 3.275122 4.641408 4.399402 1.529632 2.170291 18 H 3.157580 5.070780 5.288541 2.172629 3.089743 19 H 4.370236 5.580116 4.919278 2.176524 2.539219 20 Li 2.620499 2.692465 3.428231 4.403017 4.553899 16 17 18 19 20 16 H 0.000000 17 C 2.197116 0.000000 18 H 2.553556 1.107731 0.000000 19 H 2.518028 1.106752 1.773361 0.000000 20 Li 5.456465 3.755263 4.023800 4.520701 0.000000 Stoichiometry C8H11Li Framework group C1[X(C8H11Li)] Deg. of freedom 54 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 -1.092538 1.381845 -0.041880 2 6 0 0.228157 1.109633 0.643605 3 6 0 -0.031421 -1.178069 0.590976 4 6 0 1.449484 1.035505 -0.035008 5 6 0 0.896608 -1.221548 -0.537152 6 6 0 1.572340 -0.094148 -0.916634 7 1 0 -0.915164 2.145810 -0.827223 8 1 0 0.102663 -2.010687 1.298964 9 1 0 1.006028 -2.159239 -1.070629 10 1 0 -1.802772 1.829598 0.678153 11 1 0 0.214678 1.448876 1.684621 12 1 0 2.251799 1.728446 0.123711 13 1 0 2.255387 -0.062556 -1.754174 14 6 0 -1.712894 0.134510 -0.670656 15 1 0 -1.180401 -0.102698 -1.613719 16 1 0 -2.774363 0.278368 -0.919379 17 6 0 -1.500347 -0.995138 0.338549 18 1 0 -2.014041 -0.752724 1.289559 19 1 0 -1.956768 -1.932288 -0.033376 20 3 0 1.985539 -0.482147 1.637565 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6827545 1.9076908 1.5450864 Standard basis: VSTO-6G (5D, 7F) There are 47 symmetry adapted cartesian basis functions of A symmetry. There are 47 symmetry adapted basis functions of A symmetry. 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 221.7487914951 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= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Further Work\reactants_Li_TS_freezebond_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999653 -0.002418 -0.013387 0.022535 Ang= -3.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903779. 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) = 0.111078525624 A.U. after 16 cycles NFock= 15 Conv=0.87D-08 -V/T= 1.0040 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 -0.001529916 -0.002392270 -0.000867680 2 6 0.003413396 0.005793313 0.004231467 3 6 -0.004411242 -0.001510979 0.000146118 4 6 -0.003860384 0.004101206 0.000324077 5 6 0.002585449 0.002559388 -0.004774623 6 6 -0.000448194 -0.003995827 0.002742949 7 1 0.000251359 -0.000241736 -0.000012483 8 1 -0.000304878 -0.004578361 0.001155539 9 1 -0.003252312 -0.000231229 0.002378840 10 1 0.000006442 0.000006933 -0.000007576 11 1 -0.000162641 -0.001795990 -0.000000978 12 1 0.000040375 -0.000945574 -0.002096499 13 1 0.000379864 0.000150298 -0.000369840 14 6 0.000124732 0.000182228 0.000861697 15 1 0.001434584 0.000637293 -0.000846570 16 1 0.000163396 -0.000654838 0.000336284 17 6 -0.000154606 -0.001405680 0.000725347 18 1 0.000872174 0.001303491 -0.000132936 19 1 -0.000896588 0.000205764 -0.000468367 20 3 0.005748991 0.002812568 -0.003324767 ------------------------------------------------------------------- Cartesian Forces: Max 0.005793313 RMS 0.002219321 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007058017 RMS 0.001603175 Search for a saddle point. Step number 13 out of a maximum of 120 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 --- -0.07098 -0.00136 0.00337 0.00862 0.01227 Eigenvalues --- 0.01365 0.01650 0.01755 0.01983 0.02426 Eigenvalues --- 0.02618 0.02983 0.03116 0.03345 0.03449 Eigenvalues --- 0.03617 0.04124 0.04797 0.05193 0.05736 Eigenvalues --- 0.06241 0.06698 0.07163 0.07412 0.07580 Eigenvalues --- 0.09420 0.09681 0.09761 0.10383 0.12367 Eigenvalues --- 0.13137 0.14264 0.14773 0.15594 0.18138 Eigenvalues --- 0.24604 0.25059 0.25492 0.25538 0.25566 Eigenvalues --- 0.26663 0.26765 0.27067 0.27487 0.27689 Eigenvalues --- 0.28395 0.32640 0.34680 0.36720 0.38084 Eigenvalues --- 0.40584 0.43460 0.46923 0.55742 Eigenvectors required to have negative eigenvalues: D27 D26 D18 D17 D44 1 0.30729 0.28382 -0.26954 -0.26513 0.25817 D16 D38 D5 D28 A11 1 -0.23393 -0.18804 0.18732 -0.16997 -0.16663 RFO step: Lambda0=5.260425004D-05 Lambda=-3.57787208D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.920 Iteration 1 RMS(Cart)= 0.12859960 RMS(Int)= 0.01015748 Iteration 2 RMS(Cart)= 0.01162144 RMS(Int)= 0.00212832 Iteration 3 RMS(Cart)= 0.00010049 RMS(Int)= 0.00212676 Iteration 4 RMS(Cart)= 0.00000020 RMS(Int)= 0.00212676 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85857 -0.00085 0.00000 -0.00734 -0.00757 2.85100 R2 2.09740 0.00016 0.00000 0.00099 0.00099 2.09839 R3 2.09015 0.00000 0.00000 0.00066 0.00066 2.09081 R4 2.88828 -0.00020 0.00000 -0.00267 -0.00226 2.88602 R5 2.64403 0.00274 0.00000 0.02028 0.02118 2.66521 R6 2.06921 0.00058 0.00000 0.00409 0.00409 2.07331 R7 2.76172 -0.00012 0.00000 -0.02940 -0.03041 2.73131 R8 2.08083 -0.00242 0.00000 -0.00121 -0.00121 2.07961 R9 2.83769 0.00187 0.00000 0.00328 0.00326 2.84095 R10 2.71784 -0.00332 0.00000 -0.03254 -0.03417 2.68367 R11 2.02568 0.00044 0.00000 0.00822 0.00822 2.03390 R12 4.38649 -0.00234 0.00000 0.10093 0.09809 4.48458 R13 2.58530 -0.00026 0.00000 0.02684 0.02627 2.61157 R14 2.04914 -0.00058 0.00000 -0.00311 -0.00311 2.04603 R15 4.80373 -0.00539 0.00000 -0.11500 -0.11486 4.68887 R16 2.04320 0.00004 0.00000 0.00231 0.00231 2.04551 R17 4.94416 0.00137 0.00000 0.00818 0.01096 4.95512 R18 2.09511 0.00011 0.00000 -0.00068 -0.00068 2.09443 R19 2.07808 0.00007 0.00000 0.00178 0.00178 2.07985 R20 2.89059 -0.00036 0.00000 -0.00532 -0.00391 2.88668 R21 2.09331 0.00009 0.00000 -0.00144 -0.00144 2.09186 R22 2.09146 0.00008 0.00000 0.00377 0.00377 2.09523 A1 1.88072 0.00128 0.00000 -0.00430 -0.00166 1.87906 A2 1.91610 -0.00063 0.00000 0.00164 0.00358 1.91968 A3 1.97570 -0.00090 0.00000 0.00946 0.00213 1.97784 A4 1.85939 -0.00021 0.00000 -0.00128 -0.00223 1.85716 A5 1.91294 0.00035 0.00000 -0.00237 -0.00084 1.91210 A6 1.91511 0.00017 0.00000 -0.00379 -0.00128 1.91383 A7 2.15539 0.00048 0.00000 -0.01327 -0.01268 2.14270 A8 1.94370 -0.00034 0.00000 -0.01061 -0.01219 1.93151 A9 2.08090 -0.00064 0.00000 -0.01794 -0.02021 2.06069 A10 1.97850 -0.00022 0.00000 0.02684 0.02716 2.00566 A11 2.08867 0.00142 0.00000 0.00868 0.00811 2.09678 A12 1.89580 -0.00050 0.00000 0.00331 0.00383 1.89964 A13 1.99708 0.00144 0.00000 0.05089 0.04445 2.04153 A14 2.14990 -0.00076 0.00000 -0.03465 -0.02957 2.12033 A15 1.45730 -0.00426 0.00000 -0.10332 -0.10199 1.35530 A16 2.13480 -0.00067 0.00000 -0.01630 -0.01503 2.11976 A17 1.71440 0.00258 0.00000 0.12603 0.12573 1.84013 A18 2.09815 -0.00406 0.00000 -0.00028 -0.00629 2.09186 A19 2.05960 0.00311 0.00000 0.01012 0.01496 2.07457 A20 1.16252 -0.00706 0.00000 0.03386 0.03197 1.19450 A21 2.12504 0.00103 0.00000 -0.00838 -0.00858 2.11646 A22 2.25131 -0.00061 0.00000 -0.13619 -0.13525 2.11606 A23 2.02088 -0.00040 0.00000 0.01620 0.01293 2.03381 A24 2.10118 0.00010 0.00000 0.00234 0.00352 2.10469 A25 2.15433 0.00013 0.00000 -0.02286 -0.02118 2.13315 A26 2.29267 0.00330 0.00000 0.00561 0.00553 2.29821 A27 1.90668 0.00196 0.00000 0.00800 0.00693 1.91361 A28 1.95851 -0.00005 0.00000 -0.00793 -0.00610 1.95241 A29 1.84925 -0.00297 0.00000 0.00611 0.00465 1.85391 A30 1.87466 -0.00086 0.00000 -0.00060 -0.00079 1.87387 A31 1.91395 0.00009 0.00000 0.00363 0.00358 1.91753 A32 1.96055 0.00192 0.00000 -0.00854 -0.00776 1.95280 A33 1.91431 0.00093 0.00000 0.03265 0.02737 1.94169 A34 1.91344 0.00062 0.00000 0.00690 0.00689 1.92033 A35 1.93558 -0.00132 0.00000 -0.03052 -0.02742 1.90816 A36 1.91811 -0.00088 0.00000 -0.00336 -0.00133 1.91678 A37 1.92444 0.00071 0.00000 -0.00739 -0.00661 1.91783 A38 1.85726 -0.00011 0.00000 0.00062 -0.00010 1.85716 A39 1.01786 0.00009 0.00000 0.00992 0.00762 1.02547 D1 -0.68604 0.00040 0.00000 -0.14878 -0.14949 -0.83553 D2 1.97685 -0.00090 0.00000 -0.24399 -0.24269 1.73416 D3 -2.70441 0.00027 0.00000 -0.14574 -0.14781 -2.85222 D4 -0.04153 -0.00102 0.00000 -0.24095 -0.24101 -0.28253 D5 1.43224 0.00116 0.00000 -0.14874 -0.15035 1.28189 D6 -2.18806 -0.00013 0.00000 -0.24395 -0.24354 -2.43161 D7 -1.33561 -0.00134 0.00000 0.07899 0.07905 -1.25656 D8 2.87054 -0.00152 0.00000 0.07942 0.07930 2.94984 D9 0.72500 -0.00187 0.00000 0.09069 0.08946 0.81446 D10 0.76442 -0.00005 0.00000 0.07812 0.07776 0.84218 D11 -1.31261 -0.00024 0.00000 0.07854 0.07801 -1.23460 D12 2.82503 -0.00058 0.00000 0.08982 0.08817 2.91320 D13 2.80050 -0.00001 0.00000 0.07300 0.07384 2.87434 D14 0.72346 -0.00020 0.00000 0.07343 0.07409 0.79755 D15 -1.42208 -0.00054 0.00000 0.08470 0.08425 -1.33783 D16 -1.17885 -0.00085 0.00000 -0.11796 -0.11721 -1.29605 D17 2.01862 -0.00118 0.00000 -0.11663 -0.11394 1.90468 D18 -2.59606 -0.00081 0.00000 -0.03090 -0.02522 -2.62127 D19 2.47662 0.00043 0.00000 -0.01773 -0.01981 2.45681 D20 -0.60910 0.00010 0.00000 -0.01640 -0.01654 -0.62564 D21 1.05941 0.00047 0.00000 0.06933 0.07218 1.13159 D22 -2.32258 0.00249 0.00000 -0.05539 -0.05595 -2.37853 D23 0.84820 -0.00084 0.00000 -0.11082 -0.11074 0.73746 D24 -1.30065 0.00288 0.00000 0.03493 0.03501 -1.26564 D25 1.68695 0.00201 0.00000 -0.09951 -0.10280 1.58416 D26 -1.42545 -0.00131 0.00000 -0.15494 -0.15758 -1.58304 D27 2.70889 0.00241 0.00000 -0.00919 -0.01184 2.69705 D28 -0.80707 -0.00115 0.00000 -0.16231 -0.16002 -0.96709 D29 -2.91468 -0.00104 0.00000 -0.18300 -0.18067 -3.09535 D30 1.32269 -0.00050 0.00000 -0.16976 -0.16846 1.15423 D31 -3.11685 -0.00168 0.00000 -0.21482 -0.21454 2.95179 D32 1.05873 -0.00156 0.00000 -0.23552 -0.23519 0.82353 D33 -0.98709 -0.00102 0.00000 -0.22227 -0.22298 -1.21007 D34 -0.54300 -0.00088 0.00000 0.07711 0.08090 -0.46210 D35 2.71935 0.00054 0.00000 0.11693 0.11915 2.83850 D36 2.54326 -0.00056 0.00000 0.07511 0.07711 2.62037 D37 -0.47758 0.00087 0.00000 0.11493 0.11536 -0.36222 D38 1.56717 0.00325 0.00000 0.08657 0.08569 1.65287 D39 -2.57470 0.00196 0.00000 0.03597 0.03213 -2.54257 D40 0.14655 -0.00053 0.00000 0.09632 0.09608 0.24263 D41 -3.11988 -0.00201 0.00000 0.05720 0.05911 -3.06077 D42 -3.02535 0.00295 0.00000 0.15419 0.15262 -2.87273 D43 -0.00859 0.00147 0.00000 0.11508 0.11564 0.10705 D44 -1.80546 0.00000 0.00000 0.02050 0.02460 -1.78086 D45 2.59376 0.00085 0.00000 -0.04295 -0.03843 2.55532 D46 -1.03863 -0.00101 0.00000 0.06154 0.06460 -0.97403 D47 1.06615 -0.00022 0.00000 0.08859 0.09014 1.15629 D48 3.10815 -0.00045 0.00000 0.08294 0.08533 -3.08970 D49 1.01713 -0.00031 0.00000 0.07621 0.07727 1.09440 D50 3.12190 0.00048 0.00000 0.10326 0.10281 -3.05847 D51 -1.11927 0.00025 0.00000 0.09762 0.09800 -1.02127 D52 3.10031 -0.00011 0.00000 0.07243 0.07371 -3.10917 D53 -1.07810 0.00069 0.00000 0.09948 0.09925 -0.97885 D54 0.96391 0.00046 0.00000 0.09383 0.09444 1.05834 Item Value Threshold Converged? Maximum Force 0.007058 0.000450 NO RMS Force 0.001603 0.000300 NO Maximum Displacement 0.496354 0.001800 NO RMS Displacement 0.133605 0.001200 NO Predicted change in Energy=-3.205648D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.320252 -1.225776 0.038302 2 6 0 -0.079649 -1.175880 0.598578 3 6 0 -0.126472 1.147541 0.607489 4 6 0 -1.230090 -1.236500 -0.215021 5 6 0 -1.113569 1.132451 -0.448179 6 6 0 -1.552331 -0.072847 -0.962594 7 1 0 1.365352 -2.070542 -0.680983 8 1 0 -0.332099 1.855667 1.424397 9 1 0 -1.512815 2.073899 -0.803910 10 1 0 2.041628 -1.461883 0.843292 11 1 0 -0.119204 -1.654410 1.585075 12 1 0 -1.865836 -2.104902 -0.225826 13 1 0 -2.234014 -0.128356 -1.801577 14 6 0 1.737293 0.065348 -0.662747 15 1 0 1.195181 0.158688 -1.624925 16 1 0 2.814148 0.079088 -0.889765 17 6 0 1.337597 1.206247 0.271086 18 1 0 1.941552 1.162003 1.197723 19 1 0 1.565897 2.181057 -0.205301 20 3 0 -1.975434 0.068951 1.621293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508682 0.000000 3 C 2.837185 2.323910 0.000000 4 C 2.562915 1.410367 2.752844 0.000000 5 C 3.423651 2.737350 1.445346 2.383248 0.000000 6 C 3.253117 2.413034 2.446954 1.420139 1.381983 7 H 1.110421 2.127374 3.773825 2.765693 4.056896 8 H 3.761225 3.152140 1.100483 3.613251 2.154131 9 H 4.429836 3.818639 2.184521 3.374236 1.082712 10 H 1.106408 2.154413 3.400788 3.446007 4.284126 11 H 2.155984 1.097147 2.967602 2.156169 3.590192 12 H 3.315688 2.175590 3.781295 1.076295 3.331036 13 H 4.149975 3.391068 3.445758 2.180139 2.162572 14 C 1.527218 2.536310 2.501653 3.271182 3.051584 15 H 2.167650 2.889676 2.776377 3.133100 2.768261 16 H 2.189909 3.487717 3.468516 4.306032 4.090419 17 C 2.443199 2.791122 1.503367 3.577196 2.555584 18 H 2.726125 3.148003 2.150653 4.219950 3.470394 19 H 3.424353 3.824012 2.143104 4.415579 2.887578 20 Li 3.878623 2.487880 2.368505 2.373139 2.481241 6 7 8 9 10 6 C 0.000000 7 H 3.547247 0.000000 8 H 3.302402 4.767502 0.000000 9 H 2.152965 5.047310 2.531219 0.000000 10 H 4.255254 1.775170 4.120486 5.277224 0.000000 11 H 3.323524 2.740819 3.520197 4.642165 2.292707 12 H 2.184115 3.263269 4.556500 4.233342 4.101800 13 H 1.082435 4.240666 4.237987 2.522974 5.201417 14 C 3.306151 2.168109 3.441482 3.823272 2.166382 15 H 2.835686 2.426818 3.809289 3.416920 3.071615 16 H 4.369728 2.600675 4.290740 4.765422 2.444354 17 C 3.392600 3.412411 2.130671 3.167537 2.818155 18 H 4.289410 3.782973 2.387894 4.095209 2.649606 19 H 3.921342 4.282824 2.522733 3.138197 3.820587 20 Li 2.622135 4.586801 2.435503 3.180478 4.368698 11 12 13 14 15 11 H 0.000000 12 H 2.555979 0.000000 13 H 4.274421 2.554463 0.000000 14 C 3.384798 4.228880 4.135908 0.000000 15 H 3.913953 4.056001 3.445718 1.108324 0.000000 16 H 4.211223 5.207003 5.134040 1.100609 1.779845 17 C 3.468745 4.633855 4.339759 1.527564 2.170834 18 H 3.511259 5.214917 5.300583 2.169268 3.087240 19 H 4.555856 5.490598 4.724490 2.171373 2.498548 20 Li 2.533155 2.854732 3.438289 4.359036 4.538587 16 17 18 19 20 16 H 0.000000 17 C 2.190494 0.000000 18 H 2.508333 1.106966 0.000000 19 H 2.538680 1.108748 1.774279 0.000000 20 Li 5.407920 3.754021 4.088637 4.509819 0.000000 Stoichiometry C8H11Li Framework group C1[X(C8H11Li)] Deg. of freedom 54 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 -1.201894 1.321984 0.031564 2 6 0 0.172625 1.148038 0.628691 3 6 0 0.021240 -1.170889 0.613926 4 6 0 1.346138 1.117041 -0.153000 5 6 0 1.034892 -1.231268 -0.414611 6 6 0 1.588735 -0.063557 -0.904086 7 1 0 -1.154986 2.173528 -0.679567 8 1 0 0.143144 -1.900822 1.428419 9 1 0 1.362248 -2.200346 -0.769566 10 1 0 -1.922567 1.612053 0.819364 11 1 0 0.225438 1.613141 1.620973 12 1 0 2.053552 1.928049 -0.137397 13 1 0 2.295638 -0.059409 -1.723803 14 6 0 -1.707751 0.077118 -0.694254 15 1 0 -1.149116 -0.054083 -1.642461 16 1 0 -2.775165 0.157281 -0.950263 17 6 0 -1.432633 -1.101545 0.237688 18 1 0 -2.056057 -1.013680 1.148181 19 1 0 -1.729802 -2.049267 -0.255095 20 3 0 1.926518 -0.262661 1.688567 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6436791 1.9207586 1.5304390 Standard basis: VSTO-6G (5D, 7F) There are 47 symmetry adapted cartesian basis functions of A symmetry. There are 47 symmetry adapted basis functions of A symmetry. 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 221.2719752146 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= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Further Work\reactants_Li_TS_freezebond_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999432 0.010008 0.006645 -0.031490 Ang= 3.86 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903779. 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) = 0.109041535172 A.U. after 17 cycles NFock= 16 Conv=0.33D-08 -V/T= 1.0040 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 -0.000455362 -0.001070623 0.000150017 2 6 0.001809757 0.004584021 0.000082093 3 6 -0.001010470 -0.003046465 0.000755757 4 6 -0.002043243 0.002220502 0.001638528 5 6 -0.001574642 -0.001089083 -0.004584916 6 6 0.002134556 0.000650028 0.003199888 7 1 0.000088778 -0.000243074 0.000108670 8 1 -0.000249786 -0.002587187 0.000277661 9 1 -0.001264343 -0.000591928 0.001059954 10 1 0.000072362 0.000089496 0.000099181 11 1 -0.000087243 -0.000415737 -0.000211552 12 1 -0.000198661 0.000275138 -0.000722635 13 1 0.000031941 0.000075399 -0.000113803 14 6 -0.000573433 0.000110082 0.000296523 15 1 0.000359296 0.000340316 -0.000270902 16 1 0.000096608 -0.000379808 -0.000124827 17 6 -0.000318893 -0.000726134 0.001103552 18 1 0.000275530 0.000551737 0.000048579 19 1 -0.000259233 0.000127522 -0.000065998 20 3 0.003166480 0.001125797 -0.002725766 ------------------------------------------------------------------- Cartesian Forces: Max 0.004584916 RMS 0.001420604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004600357 RMS 0.001130305 Search for a saddle point. Step number 14 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07372 0.00061 0.00382 0.00826 0.01216 Eigenvalues --- 0.01372 0.01647 0.01856 0.02032 0.02449 Eigenvalues --- 0.02613 0.02985 0.03133 0.03352 0.03443 Eigenvalues --- 0.03623 0.04130 0.04815 0.05190 0.05811 Eigenvalues --- 0.06247 0.06704 0.07163 0.07414 0.07597 Eigenvalues --- 0.09451 0.09723 0.09800 0.10440 0.12546 Eigenvalues --- 0.13442 0.14320 0.14922 0.15770 0.18878 Eigenvalues --- 0.24654 0.25091 0.25492 0.25541 0.25567 Eigenvalues --- 0.26679 0.26784 0.27209 0.27515 0.27718 Eigenvalues --- 0.28418 0.32660 0.34834 0.36878 0.38123 Eigenvalues --- 0.40687 0.43593 0.47099 0.56122 Eigenvectors required to have negative eigenvalues: D27 D18 D26 D17 D44 1 0.29605 -0.28918 0.27520 -0.27060 0.25022 D16 D38 D28 D5 A29 1 -0.23798 -0.20279 -0.18236 0.16657 -0.16428 RFO step: Lambda0=1.286115485D-04 Lambda=-8.37041010D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02176546 RMS(Int)= 0.00039691 Iteration 2 RMS(Cart)= 0.00040526 RMS(Int)= 0.00010060 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00010060 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85100 -0.00112 0.00000 -0.00329 -0.00336 2.84764 R2 2.09839 0.00012 0.00000 -0.00042 -0.00042 2.09797 R3 2.09081 0.00010 0.00000 0.00144 0.00144 2.09225 R4 2.88602 -0.00138 0.00000 -0.00114 -0.00118 2.88484 R5 2.66521 0.00058 0.00000 0.00025 0.00018 2.66539 R6 2.07331 -0.00001 0.00000 0.00326 0.00326 2.07657 R7 2.73131 0.00096 0.00000 -0.00203 -0.00197 2.72934 R8 2.07961 -0.00141 0.00000 -0.00270 -0.00270 2.07691 R9 2.84095 0.00028 0.00000 -0.00261 -0.00254 2.83841 R10 2.68367 -0.00252 0.00000 -0.00554 -0.00558 2.67809 R11 2.03390 -0.00010 0.00000 0.00151 0.00151 2.03541 R12 4.48458 -0.00262 0.00000 -0.01403 -0.01403 4.47055 R13 2.61157 -0.00416 0.00000 -0.00426 -0.00424 2.60732 R14 2.04603 -0.00040 0.00000 -0.00171 -0.00171 2.04432 R15 4.68887 -0.00337 0.00000 -0.00955 -0.00936 4.67951 R16 2.04551 0.00006 0.00000 0.00186 0.00186 2.04737 R17 4.95512 0.00067 0.00000 0.00661 0.00648 4.96160 R18 2.09443 0.00009 0.00000 0.00043 0.00043 2.09486 R19 2.07985 0.00012 0.00000 0.00036 0.00036 2.08021 R20 2.88668 -0.00088 0.00000 -0.00005 -0.00006 2.88662 R21 2.09186 0.00017 0.00000 -0.00021 -0.00021 2.09166 R22 2.09523 0.00009 0.00000 0.00163 0.00163 2.09686 A1 1.87906 0.00042 0.00000 0.00325 0.00331 1.88237 A2 1.91968 0.00000 0.00000 -0.00147 -0.00144 1.91824 A3 1.97784 -0.00071 0.00000 -0.00382 -0.00399 1.97385 A4 1.85716 -0.00014 0.00000 -0.00072 -0.00073 1.85642 A5 1.91210 0.00057 0.00000 0.00566 0.00572 1.91782 A6 1.91383 -0.00010 0.00000 -0.00255 -0.00253 1.91130 A7 2.14270 0.00074 0.00000 0.00919 0.00907 2.15177 A8 1.93151 -0.00065 0.00000 -0.00910 -0.00914 1.92237 A9 2.06069 -0.00051 0.00000 -0.01271 -0.01276 2.04793 A10 2.00566 0.00004 0.00000 0.00881 0.00860 2.01427 A11 2.09678 0.00057 0.00000 0.00865 0.00855 2.10533 A12 1.89964 -0.00064 0.00000 0.00474 0.00452 1.90416 A13 2.04153 0.00015 0.00000 0.00778 0.00777 2.04930 A14 2.12033 0.00008 0.00000 0.00228 0.00234 2.12267 A15 1.35530 -0.00218 0.00000 -0.02053 -0.02052 1.33478 A16 2.11976 -0.00023 0.00000 -0.00992 -0.00997 2.10979 A17 1.84013 0.00066 0.00000 0.01614 0.01629 1.85642 A18 2.09186 -0.00226 0.00000 -0.01022 -0.01036 2.08150 A19 2.07457 0.00180 0.00000 0.00861 0.00794 2.08250 A20 1.19450 -0.00460 0.00000 -0.01771 -0.01773 1.17677 A21 2.11646 0.00041 0.00000 0.00047 0.00014 2.11660 A22 2.11606 -0.00035 0.00000 -0.03724 -0.03706 2.07899 A23 2.03381 -0.00040 0.00000 0.00355 0.00347 2.03729 A24 2.10469 0.00018 0.00000 -0.00119 -0.00117 2.10353 A25 2.13315 0.00004 0.00000 -0.00377 -0.00376 2.12939 A26 2.29821 0.00172 0.00000 0.01186 0.01184 2.31004 A27 1.91361 0.00152 0.00000 0.00510 0.00516 1.91876 A28 1.95241 0.00016 0.00000 -0.00103 -0.00099 1.95141 A29 1.85391 -0.00277 0.00000 -0.00374 -0.00389 1.85002 A30 1.87387 -0.00062 0.00000 -0.00316 -0.00318 1.87069 A31 1.91753 0.00040 0.00000 -0.00221 -0.00217 1.91536 A32 1.95280 0.00137 0.00000 0.00517 0.00523 1.95803 A33 1.94169 0.00034 0.00000 -0.00166 -0.00163 1.94006 A34 1.92033 0.00039 0.00000 0.00499 0.00498 1.92531 A35 1.90816 -0.00073 0.00000 -0.00499 -0.00503 1.90313 A36 1.91678 -0.00024 0.00000 0.00547 0.00542 1.92220 A37 1.91783 0.00031 0.00000 -0.00109 -0.00108 1.91676 A38 1.85716 -0.00009 0.00000 -0.00281 -0.00280 1.85437 A39 1.02547 -0.00082 0.00000 0.00201 0.00195 1.02742 D1 -0.83553 0.00046 0.00000 -0.03289 -0.03287 -0.86840 D2 1.73416 -0.00049 0.00000 -0.05980 -0.05978 1.67438 D3 -2.85222 0.00039 0.00000 -0.03307 -0.03307 -2.88530 D4 -0.28253 -0.00056 0.00000 -0.05998 -0.05999 -0.34252 D5 1.28189 0.00102 0.00000 -0.02591 -0.02588 1.25601 D6 -2.43161 0.00008 0.00000 -0.05282 -0.05280 -2.48440 D7 -1.25656 -0.00031 0.00000 0.01976 0.01976 -1.23680 D8 2.94984 -0.00065 0.00000 0.02100 0.02098 2.97082 D9 0.81446 -0.00061 0.00000 0.01771 0.01769 0.83215 D10 0.84218 0.00016 0.00000 0.02537 0.02538 0.86756 D11 -1.23460 -0.00017 0.00000 0.02662 0.02659 -1.20801 D12 2.91320 -0.00014 0.00000 0.02332 0.02331 2.93650 D13 2.87434 0.00026 0.00000 0.02630 0.02632 2.90066 D14 0.79755 -0.00007 0.00000 0.02754 0.02754 0.82509 D15 -1.33783 -0.00003 0.00000 0.02425 0.02425 -1.31358 D16 -1.29605 -0.00086 0.00000 -0.00124 -0.00128 -1.29733 D17 1.90468 -0.00099 0.00000 -0.00358 -0.00358 1.90111 D18 -2.62127 -0.00149 0.00000 0.00323 0.00343 -2.61785 D19 2.45681 0.00014 0.00000 0.02571 0.02562 2.48243 D20 -0.62564 0.00002 0.00000 0.02337 0.02332 -0.60232 D21 1.13159 -0.00048 0.00000 0.03019 0.03033 1.16192 D22 -2.37853 0.00163 0.00000 0.02369 0.02372 -2.35481 D23 0.73746 -0.00042 0.00000 -0.02671 -0.02678 0.71068 D24 -1.26564 0.00226 0.00000 0.02542 0.02554 -1.24010 D25 1.58416 0.00198 0.00000 -0.00509 -0.00510 1.57906 D26 -1.58304 -0.00007 0.00000 -0.05548 -0.05559 -1.63863 D27 2.69705 0.00261 0.00000 -0.00335 -0.00327 2.69378 D28 -0.96709 -0.00046 0.00000 -0.01388 -0.01395 -0.98104 D29 -3.09535 -0.00066 0.00000 -0.02311 -0.02316 -3.11851 D30 1.15423 -0.00034 0.00000 -0.01967 -0.01969 1.13454 D31 2.95179 -0.00038 0.00000 -0.04267 -0.04272 2.90907 D32 0.82353 -0.00057 0.00000 -0.05191 -0.05193 0.77160 D33 -1.21007 -0.00026 0.00000 -0.04847 -0.04847 -1.25854 D34 -0.46210 -0.00120 0.00000 -0.00042 -0.00048 -0.46257 D35 2.83850 0.00005 0.00000 0.00956 0.00956 2.84806 D36 2.62037 -0.00106 0.00000 0.00236 0.00224 2.62262 D37 -0.36222 0.00019 0.00000 0.01234 0.01228 -0.34994 D38 1.65287 0.00153 0.00000 0.02148 0.02153 1.67440 D39 -2.54257 0.00114 0.00000 0.01837 0.01826 -2.52432 D40 0.24263 -0.00032 0.00000 0.00950 0.00958 0.25221 D41 -3.06077 -0.00158 0.00000 -0.00039 -0.00035 -3.06112 D42 -2.87273 0.00176 0.00000 0.06101 0.06098 -2.81175 D43 0.10705 0.00050 0.00000 0.05113 0.05105 0.15810 D44 -1.78086 0.00043 0.00000 -0.00439 -0.00429 -1.78515 D45 2.55532 0.00052 0.00000 -0.01269 -0.01295 2.54237 D46 -0.97403 -0.00100 0.00000 -0.00660 -0.00662 -0.98065 D47 1.15629 -0.00044 0.00000 0.00235 0.00233 1.15861 D48 -3.08970 -0.00051 0.00000 0.00151 0.00148 -3.08823 D49 1.09440 -0.00056 0.00000 -0.00384 -0.00386 1.09054 D50 -3.05847 0.00000 0.00000 0.00510 0.00509 -3.05338 D51 -1.02127 -0.00007 0.00000 0.00427 0.00424 -1.01703 D52 -3.10917 -0.00019 0.00000 -0.00596 -0.00595 -3.11512 D53 -0.97885 0.00036 0.00000 0.00299 0.00300 -0.97585 D54 1.05834 0.00029 0.00000 0.00215 0.00215 1.06049 Item Value Threshold Converged? Maximum Force 0.004600 0.000450 NO RMS Force 0.001130 0.000300 NO Maximum Displacement 0.088782 0.001800 NO RMS Displacement 0.021745 0.001200 NO Predicted change in Energy=-3.722988D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.324273 -1.225454 0.054170 2 6 0 -0.081592 -1.173515 0.594180 3 6 0 -0.125760 1.148480 0.594310 4 6 0 -1.228148 -1.223944 -0.225742 5 6 0 -1.118520 1.143859 -0.454697 6 6 0 -1.550273 -0.061305 -0.969327 7 1 0 1.389110 -2.086232 -0.643966 8 1 0 -0.330358 1.827150 1.434231 9 1 0 -1.559535 2.079751 -0.770791 10 1 0 2.036129 -1.435762 0.875666 11 1 0 -0.132973 -1.684662 1.565576 12 1 0 -1.867925 -2.090119 -0.249250 13 1 0 -2.237327 -0.115580 -1.805274 14 6 0 1.737960 0.057080 -0.663085 15 1 0 1.193818 0.144623 -1.624927 16 1 0 2.813783 0.066542 -0.896051 17 6 0 1.338030 1.204715 0.262304 18 1 0 1.943459 1.176017 1.188459 19 1 0 1.561689 2.176271 -0.224822 20 3 0 -1.928452 0.071928 1.625442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506906 0.000000 3 C 2.833709 2.322415 0.000000 4 C 2.567724 1.410463 2.741558 0.000000 5 C 3.440905 2.746923 1.444303 2.381372 0.000000 6 C 3.265854 2.416318 2.436755 1.417185 1.379737 7 H 1.110197 2.128150 3.780413 2.787201 4.093595 8 H 3.736410 3.125950 1.099054 3.587578 2.157808 9 H 4.463328 3.825076 2.187803 3.364714 1.081806 10 H 1.107169 2.152382 3.381010 3.451589 4.286738 11 H 2.149136 1.098872 2.995013 2.149533 3.612940 12 H 3.321120 2.177734 3.772964 1.077092 3.326024 13 H 4.168255 3.394672 3.437233 2.177575 2.159161 14 C 1.526593 2.530978 2.499129 3.260381 3.063331 15 H 2.171059 2.878992 2.770203 3.113938 2.777556 16 H 2.188793 3.484498 3.468815 4.295564 4.101026 17 C 2.439104 2.789524 1.502022 3.566769 2.559772 18 H 2.727098 3.158212 2.153007 4.221240 3.475156 19 H 3.421394 3.819975 2.138882 4.398256 2.881361 20 Li 3.838270 2.454694 2.339208 2.365712 2.476288 6 7 8 9 10 6 C 0.000000 7 H 3.584154 0.000000 8 H 3.291131 4.752897 0.000000 9 H 2.150261 5.105488 2.537086 0.000000 10 H 4.260916 1.775113 4.069257 5.291356 0.000000 11 H 3.327125 2.712945 3.519806 4.654514 2.289744 12 H 2.176121 3.280868 4.532463 4.213660 4.115247 13 H 1.083419 4.287558 4.231444 2.519730 5.214666 14 C 3.304584 2.171600 3.436542 3.869919 2.164541 15 H 2.828825 2.444818 3.809522 3.472064 3.075722 16 H 4.366543 2.593777 4.291338 4.816079 2.449621 17 C 3.385559 3.413834 2.131750 3.198259 2.799227 18 H 4.288726 3.782506 2.377945 4.114166 2.632075 19 H 3.904528 4.286537 2.540509 3.170085 3.805647 20 Li 2.625566 4.562246 2.381443 3.147918 4.307342 11 12 13 14 15 11 H 0.000000 12 H 2.543236 0.000000 13 H 4.272348 2.540959 0.000000 14 C 3.391310 4.217124 4.139724 0.000000 15 H 3.909727 4.032472 3.445720 1.108555 0.000000 16 H 4.220153 5.194991 5.135521 1.100799 1.778101 17 C 3.494405 4.625556 4.336039 1.527532 2.169385 18 H 3.554894 5.221236 5.301852 2.173123 3.088830 19 H 4.580852 5.474024 4.709877 2.171202 2.494638 20 Li 2.512557 2.862269 3.449692 4.322055 4.507633 16 17 18 19 20 16 H 0.000000 17 C 2.194327 0.000000 18 H 2.516660 1.106856 0.000000 19 H 2.543471 1.109611 1.773025 0.000000 20 Li 5.370917 3.716350 4.049897 4.475804 0.000000 Stoichiometry C8H11Li Framework group C1[X(C8H11Li)] Deg. of freedom 54 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 -1.226144 1.304691 0.032002 2 6 0 0.153623 1.155388 0.619126 3 6 0 0.037793 -1.164128 0.612778 4 6 0 1.328158 1.127567 -0.161323 5 6 0 1.063626 -1.226798 -0.401988 6 6 0 1.594583 -0.053697 -0.897561 7 1 0 -1.207777 2.168653 -0.664970 8 1 0 0.166490 -1.856203 1.456810 9 1 0 1.449658 -2.190515 -0.706178 10 1 0 -1.949364 1.562666 0.829638 11 1 0 0.206998 1.660716 1.593454 12 1 0 2.026480 1.947611 -0.160178 13 1 0 2.311783 -0.045992 -1.709572 14 6 0 -1.702508 0.054505 -0.703251 15 1 0 -1.133280 -0.069284 -1.646410 16 1 0 -2.767881 0.119470 -0.972544 17 6 0 -1.414251 -1.118976 0.231203 18 1 0 -2.047423 -1.049630 1.136419 19 1 0 -1.687568 -2.072273 -0.266550 20 3 0 1.874202 -0.215513 1.708053 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6441379 1.9277402 1.5358202 Standard basis: VSTO-6G (5D, 7F) There are 47 symmetry adapted cartesian basis functions of A symmetry. There are 47 symmetry adapted basis functions of A symmetry. 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 221.3426021386 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= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Further Work\reactants_Li_TS_freezebond_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999962 0.003323 0.003084 -0.007408 Ang= 1.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903779. 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) = 0.108660733244 A.U. after 15 cycles NFock= 14 Conv=0.87D-08 -V/T= 1.0039 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 0.000158926 -0.000485275 0.000116546 2 6 0.000321613 0.001247227 0.000200233 3 6 -0.000284177 -0.001958910 0.001510178 4 6 -0.000610997 0.000112990 -0.000229222 5 6 -0.000508071 0.000987864 -0.000453621 6 6 -0.000235402 -0.000691193 -0.000040076 7 1 -0.000086015 -0.000000412 -0.000051870 8 1 0.000041002 -0.000393620 -0.000128845 9 1 -0.000012139 -0.000001537 0.000078072 10 1 0.000078844 -0.000098222 -0.000092574 11 1 0.000005211 0.000221336 0.000221289 12 1 0.000044854 -0.000065948 -0.000211031 13 1 0.000093049 -0.000069788 -0.000041518 14 6 0.000027940 -0.000018854 -0.000045577 15 1 0.000230385 -0.000045332 -0.000145187 16 1 0.000026175 -0.000013903 0.000148452 17 6 -0.000015280 0.000592504 -0.000242568 18 1 0.000066920 0.000105504 -0.000097891 19 1 -0.000042043 0.000019344 -0.000019166 20 3 0.000699204 0.000556224 -0.000475626 ------------------------------------------------------------------- Cartesian Forces: Max 0.001958910 RMS 0.000456949 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001110975 RMS 0.000296110 Search for a saddle point. Step number 15 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07312 0.00099 0.00521 0.00811 0.01249 Eigenvalues --- 0.01362 0.01636 0.01881 0.02112 0.02466 Eigenvalues --- 0.02621 0.02986 0.03147 0.03332 0.03443 Eigenvalues --- 0.03614 0.04086 0.04815 0.05149 0.05791 Eigenvalues --- 0.06244 0.06701 0.07164 0.07414 0.07596 Eigenvalues --- 0.09455 0.09744 0.09805 0.10437 0.12436 Eigenvalues --- 0.13348 0.14332 0.14917 0.15660 0.18509 Eigenvalues --- 0.24643 0.25086 0.25492 0.25541 0.25567 Eigenvalues --- 0.26680 0.26784 0.27160 0.27512 0.27706 Eigenvalues --- 0.28413 0.32654 0.34842 0.36877 0.38116 Eigenvalues --- 0.40676 0.43564 0.47099 0.56066 Eigenvectors required to have negative eigenvalues: D27 D18 D17 D26 D44 1 0.30011 -0.29203 -0.27636 0.25989 0.25084 D16 D38 D28 A29 A11 1 -0.23384 -0.20304 -0.18065 -0.16865 -0.16137 RFO step: Lambda0=3.637919537D-05 Lambda=-1.06387120D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02716567 RMS(Int)= 0.00034268 Iteration 2 RMS(Cart)= 0.00043000 RMS(Int)= 0.00010329 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00010329 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84764 0.00020 0.00000 -0.00238 -0.00234 2.84529 R2 2.09797 0.00003 0.00000 0.00126 0.00126 2.09922 R3 2.09225 0.00000 0.00000 -0.00033 -0.00033 2.09192 R4 2.88484 -0.00017 0.00000 0.00026 0.00025 2.88509 R5 2.66539 0.00063 0.00000 0.00040 0.00050 2.66589 R6 2.07657 0.00009 0.00000 0.00150 0.00150 2.07807 R7 2.72934 0.00076 0.00000 -0.00386 -0.00396 2.72538 R8 2.07691 -0.00035 0.00000 -0.00080 -0.00080 2.07611 R9 2.83841 0.00040 0.00000 0.00094 0.00089 2.83930 R10 2.67809 -0.00050 0.00000 -0.00582 -0.00589 2.67220 R11 2.03541 0.00003 0.00000 0.00251 0.00251 2.03792 R12 4.47055 -0.00030 0.00000 0.03086 0.03074 4.50129 R13 2.60732 0.00026 0.00000 0.00548 0.00546 2.61279 R14 2.04432 -0.00002 0.00000 -0.00017 -0.00017 2.04415 R15 4.67951 -0.00111 0.00000 -0.02721 -0.02713 4.65238 R16 2.04737 -0.00002 0.00000 -0.00008 -0.00008 2.04728 R17 4.96160 0.00037 0.00000 0.01664 0.01671 4.97831 R18 2.09486 0.00001 0.00000 -0.00073 -0.00073 2.09414 R19 2.08021 -0.00001 0.00000 0.00118 0.00118 2.08139 R20 2.88662 -0.00003 0.00000 0.00004 0.00008 2.88669 R21 2.09166 -0.00005 0.00000 -0.00011 -0.00011 2.09154 R22 2.09686 0.00002 0.00000 0.00089 0.00089 2.09775 A1 1.88237 0.00005 0.00000 -0.00403 -0.00393 1.87844 A2 1.91824 0.00011 0.00000 0.00260 0.00271 1.92095 A3 1.97385 -0.00021 0.00000 0.00425 0.00390 1.97775 A4 1.85642 -0.00004 0.00000 -0.00082 -0.00086 1.85556 A5 1.91782 0.00017 0.00000 -0.00322 -0.00310 1.91473 A6 1.91130 -0.00006 0.00000 0.00083 0.00089 1.91219 A7 2.15177 -0.00004 0.00000 0.00236 0.00245 2.15422 A8 1.92237 -0.00012 0.00000 -0.00248 -0.00246 1.91991 A9 2.04793 0.00005 0.00000 -0.00215 -0.00222 2.04572 A10 2.01427 0.00015 0.00000 0.00288 0.00289 2.01716 A11 2.10533 -0.00049 0.00000 -0.00283 -0.00286 2.10247 A12 1.90416 -0.00001 0.00000 -0.00378 -0.00371 1.90045 A13 2.04930 -0.00002 0.00000 0.01061 0.01033 2.05963 A14 2.12267 0.00008 0.00000 -0.00459 -0.00446 2.11821 A15 1.33478 -0.00061 0.00000 -0.02555 -0.02535 1.30943 A16 2.10979 -0.00006 0.00000 -0.00674 -0.00668 2.10311 A17 1.85642 0.00023 0.00000 0.01901 0.01896 1.87538 A18 2.08150 -0.00057 0.00000 -0.00164 -0.00182 2.07968 A19 2.08250 0.00037 0.00000 0.00276 0.00283 2.08534 A20 1.17677 -0.00107 0.00000 -0.00633 -0.00645 1.17032 A21 2.11660 0.00018 0.00000 -0.00167 -0.00159 2.11501 A22 2.07899 0.00000 0.00000 -0.01892 -0.01880 2.06019 A23 2.03729 -0.00039 0.00000 0.00263 0.00246 2.03975 A24 2.10353 0.00011 0.00000 -0.00064 -0.00056 2.10296 A25 2.12939 0.00024 0.00000 -0.00283 -0.00274 2.12665 A26 2.31004 0.00052 0.00000 0.01209 0.01209 2.32213 A27 1.91876 0.00027 0.00000 0.00111 0.00106 1.91982 A28 1.95141 0.00020 0.00000 -0.00451 -0.00435 1.94707 A29 1.85002 -0.00081 0.00000 0.00765 0.00741 1.85743 A30 1.87069 -0.00017 0.00000 -0.00080 -0.00084 1.86985 A31 1.91536 0.00031 0.00000 0.00270 0.00275 1.91811 A32 1.95803 0.00022 0.00000 -0.00596 -0.00589 1.95214 A33 1.94006 0.00025 0.00000 0.01109 0.01077 1.95083 A34 1.92531 -0.00001 0.00000 -0.00016 -0.00014 1.92517 A35 1.90313 -0.00011 0.00000 -0.00561 -0.00543 1.89771 A36 1.92220 -0.00024 0.00000 -0.00275 -0.00265 1.91955 A37 1.91676 0.00011 0.00000 -0.00260 -0.00253 1.91423 A38 1.85437 0.00000 0.00000 -0.00061 -0.00067 1.85370 A39 1.02742 -0.00001 0.00000 0.00089 0.00075 1.02817 D1 -0.86840 0.00019 0.00000 -0.02555 -0.02552 -0.89392 D2 1.67438 0.00002 0.00000 -0.03028 -0.03021 1.64417 D3 -2.88530 0.00016 0.00000 -0.02372 -0.02375 -2.90904 D4 -0.34252 -0.00001 0.00000 -0.02844 -0.02843 -0.37096 D5 1.25601 0.00031 0.00000 -0.02971 -0.02969 1.22632 D6 -2.48440 0.00013 0.00000 -0.03444 -0.03437 -2.51878 D7 -1.23680 -0.00007 0.00000 -0.00382 -0.00379 -1.24059 D8 2.97082 -0.00016 0.00000 -0.00068 -0.00069 2.97013 D9 0.83215 -0.00002 0.00000 0.00430 0.00429 0.83644 D10 0.86756 -0.00003 0.00000 -0.00840 -0.00840 0.85916 D11 -1.20801 -0.00012 0.00000 -0.00526 -0.00529 -1.21331 D12 2.93650 0.00001 0.00000 -0.00028 -0.00031 2.93619 D13 2.90066 -0.00002 0.00000 -0.01077 -0.01071 2.88995 D14 0.82509 -0.00011 0.00000 -0.00763 -0.00760 0.81749 D15 -1.31358 0.00003 0.00000 -0.00264 -0.00262 -1.31620 D16 -1.29733 -0.00038 0.00000 -0.01397 -0.01399 -1.31132 D17 1.90111 -0.00035 0.00000 0.00051 0.00057 1.90168 D18 -2.61785 -0.00045 0.00000 0.00870 0.00902 -2.60883 D19 2.48243 -0.00014 0.00000 -0.00898 -0.00908 2.47335 D20 -0.60232 -0.00011 0.00000 0.00550 0.00548 -0.59684 D21 1.16192 -0.00021 0.00000 0.01369 0.01393 1.17584 D22 -2.35481 0.00016 0.00000 -0.02544 -0.02549 -2.38031 D23 0.71068 -0.00018 0.00000 -0.03366 -0.03369 0.67699 D24 -1.24010 0.00038 0.00000 -0.00816 -0.00816 -1.24826 D25 1.57906 0.00059 0.00000 -0.01918 -0.01934 1.55972 D26 -1.63863 0.00026 0.00000 -0.02740 -0.02753 -1.66617 D27 2.69378 0.00081 0.00000 -0.00190 -0.00201 2.69177 D28 -0.98104 -0.00047 0.00000 -0.03970 -0.03961 -1.02065 D29 -3.11851 -0.00032 0.00000 -0.04368 -0.04356 3.12111 D30 1.13454 -0.00025 0.00000 -0.03958 -0.03952 1.09501 D31 2.90907 -0.00014 0.00000 -0.03644 -0.03647 2.87261 D32 0.77160 0.00001 0.00000 -0.04043 -0.04042 0.73119 D33 -1.25854 0.00008 0.00000 -0.03633 -0.03638 -1.29491 D34 -0.46257 -0.00023 0.00000 0.01202 0.01214 -0.45043 D35 2.84806 -0.00001 0.00000 0.01765 0.01772 2.86578 D36 2.62262 -0.00026 0.00000 -0.00228 -0.00222 2.62040 D37 -0.34994 -0.00004 0.00000 0.00335 0.00336 -0.34658 D38 1.67440 0.00011 0.00000 0.02636 0.02648 1.70088 D39 -2.52432 0.00004 0.00000 0.01431 0.01424 -2.51007 D40 0.25221 -0.00009 0.00000 0.01680 0.01679 0.26900 D41 -3.06112 -0.00033 0.00000 0.01131 0.01136 -3.04976 D42 -2.81175 0.00024 0.00000 0.02498 0.02493 -2.78682 D43 0.15810 0.00000 0.00000 0.01949 0.01950 0.17760 D44 -1.78515 0.00020 0.00000 -0.00230 -0.00203 -1.78718 D45 2.54237 0.00023 0.00000 -0.00700 -0.00697 2.53540 D46 -0.98065 0.00001 0.00000 0.03027 0.03044 -0.95021 D47 1.15861 -0.00001 0.00000 0.03573 0.03579 1.19440 D48 -3.08823 -0.00009 0.00000 0.03183 0.03194 -3.05628 D49 1.09054 0.00003 0.00000 0.03732 0.03739 1.12793 D50 -3.05338 0.00001 0.00000 0.04278 0.04275 -3.01063 D51 -1.01703 -0.00007 0.00000 0.03888 0.03890 -0.97813 D52 -3.11512 0.00016 0.00000 0.03432 0.03442 -3.08069 D53 -0.97585 0.00014 0.00000 0.03978 0.03978 -0.93608 D54 1.06049 0.00007 0.00000 0.03588 0.03593 1.09642 Item Value Threshold Converged? Maximum Force 0.001111 0.000450 NO RMS Force 0.000296 0.000300 YES Maximum Displacement 0.099493 0.001800 NO RMS Displacement 0.027169 0.001200 NO Predicted change in Energy=-3.670598D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.325360 -1.229561 0.071696 2 6 0 -0.088349 -1.183471 0.587768 3 6 0 -0.126297 1.150450 0.597367 4 6 0 -1.222966 -1.219376 -0.249794 5 6 0 -1.132088 1.154539 -0.436234 6 6 0 -1.553060 -0.048864 -0.971269 7 1 0 1.403782 -2.097328 -0.617394 8 1 0 -0.313723 1.824831 1.444165 9 1 0 -1.598006 2.088022 -0.721959 10 1 0 2.027200 -1.429098 0.904188 11 1 0 -0.155556 -1.714238 1.548518 12 1 0 -1.862013 -2.087020 -0.292317 13 1 0 -2.242890 -0.093478 -1.805444 14 6 0 1.744853 0.045289 -0.656088 15 1 0 1.221081 0.115421 -1.630145 16 1 0 2.825758 0.053587 -0.867538 17 6 0 1.332147 1.210581 0.241265 18 1 0 1.951419 1.219341 1.158558 19 1 0 1.533116 2.171210 -0.277471 20 3 0 -1.892380 0.069005 1.638537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505665 0.000000 3 C 2.836916 2.334249 0.000000 4 C 2.568545 1.410728 2.745258 0.000000 5 C 3.461355 2.757583 1.442208 2.382959 0.000000 6 C 3.281329 2.421426 2.436109 1.414068 1.382628 7 H 1.110862 2.124619 3.790099 2.793875 4.127723 8 H 3.728214 3.135935 1.098629 3.600475 2.157525 9 H 4.492473 3.833681 2.187600 3.361916 1.081716 10 H 1.106995 2.153138 3.374278 3.455320 4.295697 11 H 2.146865 1.099669 3.018606 2.148995 3.622532 12 H 3.320706 2.176427 3.779611 1.078422 3.325839 13 H 4.188883 3.399646 3.435233 2.174382 2.160131 14 C 1.526724 2.533309 2.508731 3.251523 3.091207 15 H 2.171661 2.884591 2.801522 3.108122 2.835947 16 H 2.186280 3.484285 3.473281 4.288847 4.130698 17 C 2.446037 2.805238 1.502493 3.560118 2.556287 18 H 2.751425 3.203117 2.153273 4.243527 3.472114 19 H 3.424956 3.825137 2.135637 4.369535 2.856945 20 Li 3.807245 2.434613 2.317889 2.381981 2.461932 6 7 8 9 10 6 C 0.000000 7 H 3.614463 0.000000 8 H 3.298638 4.752177 0.000000 9 H 2.151850 5.151584 2.531945 0.000000 10 H 4.270907 1.774935 4.044694 5.306280 0.000000 11 H 3.328035 2.696195 3.544139 4.657565 2.293663 12 H 2.170370 3.281951 4.551390 4.205385 4.121949 13 H 1.083376 4.327250 4.238108 2.519674 5.230646 14 C 3.314277 2.169938 3.437378 3.918138 2.165178 15 H 2.856041 2.440349 3.837850 3.558540 3.075420 16 H 4.381244 2.590563 4.282244 4.871325 2.444393 17 C 3.373553 3.418288 2.129122 3.206790 2.808998 18 H 4.292538 3.801868 2.362003 4.109668 2.661705 19 H 3.864527 4.284004 2.548494 3.163608 3.821342 20 Li 2.634411 4.543887 2.369149 3.120101 4.259893 11 12 13 14 15 11 H 0.000000 12 H 2.537644 0.000000 13 H 4.269999 2.531566 0.000000 14 C 3.401143 4.205776 4.152393 0.000000 15 H 3.917484 4.018209 3.474689 1.108171 0.000000 16 H 4.225016 5.185390 5.156790 1.101424 1.777746 17 C 3.532243 4.621855 4.320935 1.527572 2.171149 18 H 3.632809 5.251602 5.301040 2.171177 3.086891 19 H 4.613302 5.446067 4.660658 2.169730 2.480597 20 Li 2.490907 2.894401 3.465583 4.300620 4.514431 16 17 18 19 20 16 H 0.000000 17 C 2.190651 0.000000 18 H 2.495699 1.106798 0.000000 19 H 2.550183 1.110083 1.772911 0.000000 20 Li 5.342422 3.695017 4.040847 4.452458 0.000000 Stoichiometry C8H11Li Framework group C1[X(C8H11Li)] Deg. of freedom 54 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 -1.247469 1.290769 0.047259 2 6 0 0.141902 1.167480 0.614246 3 6 0 0.054033 -1.165114 0.615433 4 6 0 1.306679 1.144113 -0.181306 5 6 0 1.095277 -1.221045 -0.380884 6 6 0 1.599576 -0.040863 -0.895191 7 1 0 -1.253907 2.163033 -0.640584 8 1 0 0.173866 -1.850494 1.465655 9 1 0 1.520509 -2.177620 -0.653374 10 1 0 -1.967550 1.525947 0.854484 11 1 0 0.202347 1.691716 1.579023 12 1 0 1.992542 1.976184 -0.196903 13 1 0 2.320850 -0.031594 -1.703512 14 6 0 -1.707950 0.041980 -0.700651 15 1 0 -1.153432 -0.054080 -1.655284 16 1 0 -2.779283 0.092361 -0.951335 17 6 0 -1.391536 -1.145841 0.206234 18 1 0 -2.043514 -1.123291 1.100335 19 1 0 -1.624717 -2.093097 -0.323497 20 3 0 1.836406 -0.182647 1.724719 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6308794 1.9314245 1.5327243 Standard basis: VSTO-6G (5D, 7F) There are 47 symmetry adapted cartesian basis functions of A symmetry. There are 47 symmetry adapted basis functions of A symmetry. 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 221.1868274810 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= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Further Work\reactants_Li_TS_freezebond_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 0.000361 0.001447 -0.007157 Ang= 0.84 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903779. 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) = 0.108637699702 A.U. after 16 cycles NFock= 15 Conv=0.36D-08 -V/T= 1.0039 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 0.000041190 0.000236329 -0.000186767 2 6 -0.000361476 -0.001011503 -0.000300151 3 6 -0.000072631 0.001248488 -0.000197256 4 6 0.000711289 -0.000821500 0.000253107 5 6 0.000067530 -0.000622139 -0.000259704 6 6 -0.000049867 0.001119908 -0.000364407 7 1 0.000066670 -0.000019432 0.000055867 8 1 -0.000091437 0.000249140 0.000054449 9 1 0.000004544 0.000012691 -0.000066750 10 1 -0.000064044 0.000105785 0.000076925 11 1 0.000049087 -0.000202079 -0.000137889 12 1 -0.000074185 0.000032797 0.000230118 13 1 0.000026419 0.000015366 -0.000057501 14 6 0.000001568 0.000008913 0.000067291 15 1 -0.000136084 0.000026856 0.000102102 16 1 -0.000020890 -0.000003974 -0.000130792 17 6 0.000045538 -0.000389591 0.000108510 18 1 -0.000047227 -0.000060700 0.000054026 19 1 0.000058328 -0.000009246 0.000037925 20 3 -0.000154321 0.000083889 0.000660895 ------------------------------------------------------------------- Cartesian Forces: Max 0.001248488 RMS 0.000340703 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001009836 RMS 0.000201456 Search for a saddle point. Step number 16 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07501 0.00219 0.00482 0.00832 0.01250 Eigenvalues --- 0.01367 0.01647 0.01882 0.02117 0.02447 Eigenvalues --- 0.02621 0.02986 0.03151 0.03335 0.03443 Eigenvalues --- 0.03617 0.04058 0.04815 0.05132 0.05777 Eigenvalues --- 0.06241 0.06702 0.07163 0.07414 0.07591 Eigenvalues --- 0.09457 0.09742 0.09804 0.10443 0.12435 Eigenvalues --- 0.13409 0.14335 0.14930 0.15639 0.18614 Eigenvalues --- 0.24648 0.25089 0.25493 0.25542 0.25567 Eigenvalues --- 0.26680 0.26789 0.27179 0.27517 0.27704 Eigenvalues --- 0.28414 0.32660 0.34854 0.36895 0.38128 Eigenvalues --- 0.40680 0.43565 0.47113 0.56061 Eigenvectors required to have negative eigenvalues: D18 D27 D26 D17 D44 1 -0.29945 0.29609 0.27288 -0.26900 0.24599 D16 D38 D5 A29 D25 1 -0.22497 -0.21701 0.17432 -0.16707 0.16587 RFO step: Lambda0=2.630042836D-05 Lambda=-3.81586137D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01179029 RMS(Int)= 0.00006597 Iteration 2 RMS(Cart)= 0.00008433 RMS(Int)= 0.00001770 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001770 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84529 -0.00008 0.00000 0.00144 0.00144 2.84674 R2 2.09922 -0.00001 0.00000 -0.00068 -0.00068 2.09854 R3 2.09192 0.00000 0.00000 0.00016 0.00016 2.09208 R4 2.88509 0.00013 0.00000 -0.00016 -0.00016 2.88493 R5 2.66589 -0.00052 0.00000 -0.00070 -0.00068 2.66521 R6 2.07807 -0.00003 0.00000 -0.00033 -0.00033 2.07775 R7 2.72538 -0.00015 0.00000 0.00360 0.00359 2.72896 R8 2.07611 0.00021 0.00000 0.00019 0.00019 2.07630 R9 2.83930 -0.00006 0.00000 0.00012 0.00012 2.83942 R10 2.67220 0.00101 0.00000 0.00350 0.00349 2.67569 R11 2.03792 0.00001 0.00000 -0.00122 -0.00122 2.03670 R12 4.50129 0.00054 0.00000 -0.00693 -0.00695 4.49434 R13 2.61279 -0.00027 0.00000 -0.00295 -0.00296 2.60983 R14 2.04415 0.00003 0.00000 -0.00010 -0.00010 2.04405 R15 4.65238 0.00046 0.00000 0.01139 0.01140 4.66377 R16 2.04728 0.00003 0.00000 -0.00006 -0.00006 2.04722 R17 4.97831 0.00006 0.00000 -0.00182 -0.00180 4.97652 R18 2.09414 -0.00002 0.00000 0.00033 0.00033 2.09447 R19 2.08139 0.00000 0.00000 -0.00056 -0.00056 2.08083 R20 2.88669 0.00020 0.00000 0.00026 0.00026 2.88696 R21 2.09154 0.00002 0.00000 -0.00002 -0.00002 2.09152 R22 2.09775 -0.00002 0.00000 -0.00050 -0.00050 2.09725 A1 1.87844 0.00002 0.00000 0.00184 0.00186 1.88030 A2 1.92095 -0.00004 0.00000 -0.00141 -0.00139 1.91956 A3 1.97775 0.00000 0.00000 -0.00208 -0.00215 1.97560 A4 1.85556 0.00001 0.00000 0.00062 0.00061 1.85618 A5 1.91473 -0.00001 0.00000 0.00189 0.00191 1.91663 A6 1.91219 0.00002 0.00000 -0.00062 -0.00061 1.91158 A7 2.15422 0.00024 0.00000 -0.00010 -0.00008 2.15413 A8 1.91991 0.00000 0.00000 0.00044 0.00044 1.92035 A9 2.04572 -0.00011 0.00000 0.00091 0.00090 2.04662 A10 2.01716 -0.00011 0.00000 -0.00124 -0.00123 2.01592 A11 2.10247 0.00017 0.00000 -0.00147 -0.00147 2.10100 A12 1.90045 0.00014 0.00000 0.00158 0.00159 1.90203 A13 2.05963 0.00001 0.00000 -0.00443 -0.00448 2.05515 A14 2.11821 -0.00015 0.00000 0.00217 0.00220 2.12041 A15 1.30943 0.00028 0.00000 0.00914 0.00916 1.31859 A16 2.10311 0.00014 0.00000 0.00258 0.00259 2.10570 A17 1.87538 0.00008 0.00000 -0.00716 -0.00717 1.86821 A18 2.07968 0.00025 0.00000 -0.00017 -0.00022 2.07946 A19 2.08534 -0.00016 0.00000 -0.00109 -0.00106 2.08428 A20 1.17032 0.00012 0.00000 -0.00183 -0.00185 1.16847 A21 2.11501 -0.00009 0.00000 0.00162 0.00162 2.11663 A22 2.06019 0.00014 0.00000 0.01072 0.01073 2.07092 A23 2.03975 0.00029 0.00000 -0.00106 -0.00109 2.03865 A24 2.10296 -0.00009 0.00000 -0.00005 -0.00004 2.10292 A25 2.12665 -0.00017 0.00000 0.00181 0.00182 2.12847 A26 2.32213 -0.00005 0.00000 -0.00170 -0.00170 2.32043 A27 1.91982 -0.00017 0.00000 -0.00061 -0.00062 1.91920 A28 1.94707 -0.00018 0.00000 0.00204 0.00206 1.94913 A29 1.85743 0.00059 0.00000 -0.00310 -0.00313 1.85430 A30 1.86985 0.00011 0.00000 0.00013 0.00012 1.86998 A31 1.91811 -0.00023 0.00000 -0.00131 -0.00130 1.91681 A32 1.95214 -0.00014 0.00000 0.00280 0.00280 1.95494 A33 1.95083 -0.00002 0.00000 -0.00475 -0.00480 1.94603 A34 1.92517 -0.00002 0.00000 -0.00001 -0.00001 1.92516 A35 1.89771 0.00002 0.00000 0.00270 0.00273 1.90044 A36 1.91955 0.00012 0.00000 0.00113 0.00115 1.92070 A37 1.91423 -0.00011 0.00000 0.00106 0.00107 1.91530 A38 1.85370 0.00000 0.00000 0.00016 0.00016 1.85385 A39 1.02817 0.00014 0.00000 -0.00091 -0.00093 1.02724 D1 -0.89392 -0.00013 0.00000 0.00991 0.00991 -0.88401 D2 1.64417 0.00002 0.00000 0.01231 0.01232 1.65649 D3 -2.90904 -0.00014 0.00000 0.00889 0.00888 -2.90017 D4 -0.37096 0.00001 0.00000 0.01129 0.01129 -0.35967 D5 1.22632 -0.00013 0.00000 0.01225 0.01225 1.23857 D6 -2.51878 0.00002 0.00000 0.01465 0.01466 -2.50412 D7 -1.24059 -0.00001 0.00000 0.00231 0.00232 -1.23827 D8 2.97013 0.00007 0.00000 0.00126 0.00126 2.97139 D9 0.83644 -0.00003 0.00000 -0.00137 -0.00137 0.83507 D10 0.85916 0.00001 0.00000 0.00461 0.00461 0.86377 D11 -1.21331 0.00010 0.00000 0.00356 0.00356 -1.20975 D12 2.93619 -0.00001 0.00000 0.00093 0.00092 2.93711 D13 2.88995 0.00003 0.00000 0.00609 0.00610 2.89605 D14 0.81749 0.00012 0.00000 0.00504 0.00504 0.82253 D15 -1.31620 0.00001 0.00000 0.00241 0.00241 -1.31380 D16 -1.31132 0.00030 0.00000 0.00676 0.00676 -1.30456 D17 1.90168 0.00027 0.00000 0.00146 0.00148 1.90316 D18 -2.60883 0.00055 0.00000 -0.00213 -0.00208 -2.61090 D19 2.47335 0.00009 0.00000 0.00438 0.00437 2.47771 D20 -0.59684 0.00007 0.00000 -0.00091 -0.00092 -0.59775 D21 1.17584 0.00034 0.00000 -0.00450 -0.00447 1.17137 D22 -2.38031 -0.00002 0.00000 0.01143 0.01142 -2.36888 D23 0.67699 0.00002 0.00000 0.01622 0.01622 0.69321 D24 -1.24826 -0.00023 0.00000 0.00420 0.00420 -1.24406 D25 1.55972 -0.00032 0.00000 0.01216 0.01213 1.57186 D26 -1.66617 -0.00028 0.00000 0.01696 0.01693 -1.64923 D27 2.69177 -0.00053 0.00000 0.00493 0.00491 2.69668 D28 -1.02065 0.00030 0.00000 0.01433 0.01435 -1.00631 D29 3.12111 0.00017 0.00000 0.01619 0.01622 3.13733 D30 1.09501 0.00017 0.00000 0.01444 0.01445 1.10947 D31 2.87261 0.00012 0.00000 0.01605 0.01606 2.88866 D32 0.73119 -0.00001 0.00000 0.01792 0.01792 0.74911 D33 -1.29491 -0.00002 0.00000 0.01617 0.01616 -1.27875 D34 -0.45043 -0.00001 0.00000 -0.00551 -0.00549 -0.45592 D35 2.86578 -0.00013 0.00000 -0.01000 -0.00999 2.85579 D36 2.62040 0.00000 0.00000 -0.00028 -0.00027 2.62013 D37 -0.34658 -0.00012 0.00000 -0.00477 -0.00476 -0.35134 D38 1.70088 0.00020 0.00000 -0.01009 -0.01008 1.69079 D39 -2.51007 0.00009 0.00000 -0.00490 -0.00492 -2.51500 D40 0.26900 -0.00016 0.00000 -0.00952 -0.00952 0.25947 D41 -3.04976 -0.00003 0.00000 -0.00517 -0.00516 -3.05492 D42 -2.78682 -0.00019 0.00000 -0.01427 -0.01428 -2.80110 D43 0.17760 -0.00006 0.00000 -0.00992 -0.00991 0.16769 D44 -1.78718 -0.00024 0.00000 0.00031 0.00035 -1.78683 D45 2.53540 -0.00007 0.00000 0.00487 0.00489 2.54029 D46 -0.95021 -0.00006 0.00000 -0.01198 -0.01195 -0.96217 D47 1.19440 0.00000 0.00000 -0.01448 -0.01446 1.17994 D48 -3.05628 0.00001 0.00000 -0.01300 -0.01298 -3.06926 D49 1.12793 -0.00004 0.00000 -0.01520 -0.01519 1.11275 D50 -3.01063 0.00001 0.00000 -0.01770 -0.01770 -3.02833 D51 -0.97813 0.00002 0.00000 -0.01622 -0.01622 -0.99435 D52 -3.08069 -0.00014 0.00000 -0.01413 -0.01411 -3.09481 D53 -0.93608 -0.00009 0.00000 -0.01662 -0.01662 -0.95270 D54 1.09642 -0.00008 0.00000 -0.01515 -0.01514 1.08128 Item Value Threshold Converged? Maximum Force 0.001010 0.000450 NO RMS Force 0.000201 0.000300 YES Maximum Displacement 0.044437 0.001800 NO RMS Displacement 0.011808 0.001200 NO Predicted change in Energy=-6.045824D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.325218 -1.228053 0.063903 2 6 0 -0.085668 -1.179861 0.589649 3 6 0 -0.127043 1.147381 0.597756 4 6 0 -1.225619 -1.221722 -0.239748 5 6 0 -1.126127 1.149749 -0.444965 6 6 0 -1.552176 -0.054046 -0.970985 7 1 0 1.398780 -2.093082 -0.628575 8 1 0 -0.322208 1.823580 1.441483 9 1 0 -1.578267 2.085301 -0.745475 10 1 0 2.030939 -1.431127 0.892360 11 1 0 -0.145803 -1.702505 1.555113 12 1 0 -1.865998 -2.087975 -0.273210 13 1 0 -2.239509 -0.103256 -1.806919 14 6 0 1.741440 0.050481 -0.659098 15 1 0 1.208489 0.128006 -1.627801 16 1 0 2.820049 0.059825 -0.880441 17 6 0 1.333627 1.207997 0.250710 18 1 0 1.947727 1.201391 1.171477 19 1 0 1.543044 2.173651 -0.254615 20 3 0 -1.903507 0.074108 1.635785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506430 0.000000 3 C 2.834916 2.327624 0.000000 4 C 2.568854 1.410369 2.742431 0.000000 5 C 3.452822 2.753192 1.444106 2.382412 0.000000 6 C 3.275467 2.419439 2.436263 1.415915 1.381064 7 H 1.110500 2.126412 3.785845 2.792476 4.113979 8 H 3.731515 3.130851 1.098730 3.593960 2.158476 9 H 4.479245 3.830364 2.188610 3.364004 1.081663 10 H 1.107079 2.152857 3.375260 3.454082 4.291436 11 H 2.147723 1.099497 3.006449 2.149111 3.618937 12 H 3.322194 2.176872 3.774927 1.077775 3.325623 13 H 4.180002 3.397301 3.436432 2.175998 2.159759 14 C 1.526637 2.532081 2.504815 3.255425 3.078503 15 H 2.171263 2.881397 2.788526 3.110199 2.809536 16 H 2.187449 3.484419 3.471771 4.291885 4.117023 17 C 2.443217 2.798418 1.502555 3.562838 2.556901 18 H 2.741612 3.184898 2.153310 4.234755 3.473345 19 H 3.423521 3.822503 2.137512 4.381127 2.865150 20 Li 3.819830 2.443640 2.320612 2.378304 2.467963 6 7 8 9 10 6 C 0.000000 7 H 3.603201 0.000000 8 H 3.295193 4.752597 0.000000 9 H 2.151358 5.131799 2.535540 0.000000 10 H 4.266980 1.775120 4.053634 5.298503 0.000000 11 H 3.328134 2.703105 3.532323 4.657482 2.291526 12 H 2.173072 3.284066 4.541335 4.209757 4.120209 13 H 1.083344 4.311038 4.235664 2.520652 5.223607 14 C 3.310000 2.170993 3.437289 3.894664 2.164716 15 H 2.843558 2.442928 3.826030 3.517885 3.075473 16 H 4.374644 2.591997 4.286716 4.844167 2.447132 17 C 3.378335 3.416797 2.130415 3.200183 2.804092 18 H 4.291338 3.794084 2.369098 4.109578 2.648580 19 H 3.880233 4.285518 2.545282 3.160907 3.814186 20 Li 2.633459 4.552926 2.366202 3.133859 4.277648 11 12 13 14 15 11 H 0.000000 12 H 2.539768 0.000000 13 H 4.271354 2.535919 0.000000 14 C 3.396672 4.211355 4.145971 0.000000 15 H 3.913543 4.024669 3.460384 1.108346 0.000000 16 H 4.223033 5.190454 5.146269 1.101126 1.777729 17 C 3.515850 4.623367 4.326721 1.527712 2.170448 18 H 3.600368 5.239422 5.301499 2.172131 3.087812 19 H 4.599120 5.457414 4.679921 2.170442 2.486409 20 Li 2.500477 2.884488 3.463606 4.307282 4.509813 16 17 18 19 20 16 H 0.000000 17 C 2.192544 0.000000 18 H 2.504892 1.106786 0.000000 19 H 2.547677 1.109818 1.772793 0.000000 20 Li 5.351969 3.699077 4.039597 4.456501 0.000000 Stoichiometry C8H11Li Framework group C1[X(C8H11Li)] Deg. of freedom 54 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 -1.239373 1.296288 0.040677 2 6 0 0.146401 1.162554 0.616072 3 6 0 0.048381 -1.163005 0.615413 4 6 0 1.315759 1.137992 -0.172050 5 6 0 1.082205 -1.222804 -0.391102 6 6 0 1.597942 -0.045479 -0.896333 7 1 0 -1.236313 2.165732 -0.650168 8 1 0 0.172497 -1.851578 1.462568 9 1 0 1.488120 -2.183057 -0.679446 10 1 0 -1.960892 1.539359 0.844387 11 1 0 0.203065 1.678478 1.585352 12 1 0 2.007523 1.964440 -0.178898 13 1 0 2.316454 -0.035603 -1.707059 14 6 0 -1.705083 0.046593 -0.702289 15 1 0 -1.143398 -0.060499 -1.651748 16 1 0 -2.773713 0.102319 -0.961905 17 6 0 -1.399948 -1.135309 0.216355 18 1 0 -2.045106 -1.094044 1.114710 19 1 0 -1.648455 -2.085554 -0.300341 20 3 0 1.847501 -0.200324 1.720697 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6353676 1.9302926 1.5349322 Standard basis: VSTO-6G (5D, 7F) There are 47 symmetry adapted cartesian basis functions of A symmetry. There are 47 symmetry adapted basis functions of A symmetry. 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 221.2560058228 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= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Further Work\reactants_Li_TS_freezebond_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000348 -0.000432 0.002837 Ang= -0.33 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903779. 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) = 0.108629968282 A.U. after 15 cycles NFock= 14 Conv=0.68D-08 -V/T= 1.0039 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 0.000002266 0.000053408 0.000033762 2 6 -0.000051918 -0.000110822 -0.000175610 3 6 -0.000009458 -0.000028438 0.000137599 4 6 0.000153576 -0.000242281 0.000087847 5 6 -0.000102043 -0.000103600 -0.000156547 6 6 0.000056828 0.000303208 -0.000164308 7 1 -0.000017371 0.000001092 -0.000003954 8 1 0.000014534 0.000073217 -0.000027391 9 1 0.000009409 -0.000006967 -0.000000424 10 1 0.000008096 -0.000011484 -0.000007144 11 1 -0.000001206 -0.000005554 0.000004329 12 1 -0.000042832 0.000023534 0.000084111 13 1 0.000007611 -0.000006425 -0.000024470 14 6 -0.000044509 0.000028507 -0.000009788 15 1 0.000016124 0.000004884 -0.000005133 16 1 0.000004727 0.000001094 0.000020564 17 6 -0.000036583 -0.000032320 0.000029437 18 1 0.000004491 -0.000002828 -0.000004173 19 1 0.000001836 0.000003556 0.000002841 20 3 0.000026422 0.000058219 0.000178453 ------------------------------------------------------------------- Cartesian Forces: Max 0.000303208 RMS 0.000080374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000217462 RMS 0.000040147 Search for a saddle point. Step number 17 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07331 0.00145 0.00529 0.00744 0.01257 Eigenvalues --- 0.01364 0.01656 0.01887 0.02087 0.02411 Eigenvalues --- 0.02622 0.02983 0.03155 0.03331 0.03443 Eigenvalues --- 0.03616 0.04030 0.04815 0.05134 0.05772 Eigenvalues --- 0.06237 0.06701 0.07164 0.07414 0.07586 Eigenvalues --- 0.09457 0.09743 0.09801 0.10436 0.12435 Eigenvalues --- 0.13404 0.14335 0.14911 0.15613 0.18579 Eigenvalues --- 0.24646 0.25088 0.25492 0.25542 0.25567 Eigenvalues --- 0.26679 0.26786 0.27173 0.27516 0.27704 Eigenvalues --- 0.28413 0.32657 0.34847 0.36882 0.38102 Eigenvalues --- 0.40676 0.43551 0.47092 0.56054 Eigenvectors required to have negative eigenvalues: D18 D27 D17 D26 D44 1 -0.30285 0.29278 -0.27265 0.26038 0.24938 D16 D38 D5 A29 D25 1 -0.22966 -0.21667 0.17622 -0.16692 0.16065 RFO step: Lambda0=4.561538097D-07 Lambda=-5.84371656D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00749002 RMS(Int)= 0.00002408 Iteration 2 RMS(Cart)= 0.00003172 RMS(Int)= 0.00000733 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000733 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84674 -0.00004 0.00000 0.00054 0.00054 2.84728 R2 2.09854 0.00000 0.00000 -0.00019 -0.00019 2.09835 R3 2.09208 0.00000 0.00000 0.00002 0.00002 2.09209 R4 2.88493 0.00001 0.00000 0.00021 0.00021 2.88514 R5 2.66521 -0.00013 0.00000 -0.00103 -0.00103 2.66418 R6 2.07775 0.00001 0.00000 0.00009 0.00009 2.07784 R7 2.72896 0.00006 0.00000 0.00225 0.00225 2.73121 R8 2.07630 0.00002 0.00000 0.00011 0.00011 2.07641 R9 2.83942 -0.00004 0.00000 -0.00002 -0.00002 2.83940 R10 2.67569 0.00022 0.00000 0.00222 0.00221 2.67790 R11 2.03670 0.00000 0.00000 -0.00050 -0.00050 2.03620 R12 4.49434 0.00008 0.00000 -0.00396 -0.00397 4.49038 R13 2.60983 -0.00013 0.00000 -0.00158 -0.00158 2.60825 R14 2.04405 -0.00001 0.00000 -0.00008 -0.00008 2.04396 R15 4.66377 0.00001 0.00000 0.00808 0.00808 4.67186 R16 2.04722 0.00001 0.00000 -0.00014 -0.00014 2.04709 R17 4.97652 0.00011 0.00000 0.00291 0.00292 4.97944 R18 2.09447 0.00000 0.00000 0.00005 0.00005 2.09452 R19 2.08083 0.00000 0.00000 -0.00018 -0.00018 2.08064 R20 2.88696 0.00000 0.00000 0.00007 0.00008 2.88703 R21 2.09152 0.00000 0.00000 0.00005 0.00005 2.09157 R22 2.09725 0.00000 0.00000 -0.00028 -0.00028 2.09698 A1 1.88030 -0.00001 0.00000 0.00045 0.00046 1.88076 A2 1.91956 0.00001 0.00000 -0.00057 -0.00057 1.91899 A3 1.97560 -0.00002 0.00000 -0.00010 -0.00012 1.97548 A4 1.85618 0.00000 0.00000 0.00019 0.00018 1.85636 A5 1.91663 0.00002 0.00000 0.00030 0.00030 1.91693 A6 1.91158 -0.00001 0.00000 -0.00023 -0.00022 1.91136 A7 2.15413 0.00010 0.00000 0.00068 0.00068 2.15482 A8 1.92035 -0.00001 0.00000 0.00058 0.00058 1.92092 A9 2.04662 -0.00006 0.00000 0.00057 0.00057 2.04718 A10 2.01592 0.00000 0.00000 -0.00142 -0.00142 2.01451 A11 2.10100 0.00000 0.00000 -0.00115 -0.00115 2.09985 A12 1.90203 -0.00001 0.00000 -0.00073 -0.00073 1.90130 A13 2.05515 -0.00002 0.00000 -0.00233 -0.00235 2.05281 A14 2.12041 -0.00002 0.00000 0.00141 0.00143 2.12184 A15 1.31859 -0.00001 0.00000 0.00444 0.00444 1.32303 A16 2.10570 0.00004 0.00000 0.00101 0.00101 2.10671 A17 1.86821 0.00002 0.00000 -0.00596 -0.00596 1.86225 A18 2.07946 0.00001 0.00000 -0.00008 -0.00010 2.07936 A19 2.08428 -0.00001 0.00000 -0.00092 -0.00090 2.08338 A20 1.16847 -0.00011 0.00000 -0.00385 -0.00386 1.16461 A21 2.11663 -0.00001 0.00000 0.00107 0.00107 2.11770 A22 2.07092 0.00003 0.00000 0.00638 0.00638 2.07730 A23 2.03865 0.00001 0.00000 -0.00101 -0.00102 2.03764 A24 2.10292 -0.00001 0.00000 -0.00006 -0.00006 2.10286 A25 2.12847 -0.00001 0.00000 0.00143 0.00143 2.12991 A26 2.32043 0.00005 0.00000 0.00125 0.00125 2.32168 A27 1.91920 0.00000 0.00000 -0.00018 -0.00019 1.91901 A28 1.94913 -0.00001 0.00000 0.00046 0.00046 1.94959 A29 1.85430 0.00003 0.00000 -0.00088 -0.00088 1.85342 A30 1.86998 0.00001 0.00000 0.00005 0.00004 1.87002 A31 1.91681 -0.00001 0.00000 -0.00023 -0.00023 1.91657 A32 1.95494 -0.00002 0.00000 0.00077 0.00077 1.95572 A33 1.94603 0.00002 0.00000 -0.00194 -0.00195 1.94408 A34 1.92516 -0.00001 0.00000 -0.00029 -0.00029 1.92487 A35 1.90044 0.00000 0.00000 0.00164 0.00165 1.90209 A36 1.92070 0.00001 0.00000 0.00001 0.00002 1.92072 A37 1.91530 -0.00002 0.00000 0.00064 0.00064 1.91593 A38 1.85385 0.00000 0.00000 0.00007 0.00007 1.85392 A39 1.02724 0.00001 0.00000 -0.00080 -0.00081 1.02643 D1 -0.88401 0.00000 0.00000 0.00836 0.00836 -0.87565 D2 1.65649 0.00002 0.00000 0.01157 0.01158 1.66807 D3 -2.90017 0.00000 0.00000 0.00819 0.00819 -2.89198 D4 -0.35967 0.00002 0.00000 0.01140 0.01140 -0.34826 D5 1.23857 0.00001 0.00000 0.00899 0.00898 1.24755 D6 -2.50412 0.00003 0.00000 0.01220 0.01220 -2.49192 D7 -1.23827 -0.00001 0.00000 -0.00352 -0.00352 -1.24179 D8 2.97139 0.00000 0.00000 -0.00374 -0.00374 2.96765 D9 0.83507 0.00000 0.00000 -0.00439 -0.00440 0.83067 D10 0.86377 -0.00001 0.00000 -0.00280 -0.00280 0.86097 D11 -1.20975 -0.00001 0.00000 -0.00303 -0.00303 -1.21278 D12 2.93711 0.00000 0.00000 -0.00368 -0.00368 2.93343 D13 2.89605 -0.00001 0.00000 -0.00254 -0.00253 2.89352 D14 0.82253 0.00000 0.00000 -0.00276 -0.00276 0.81977 D15 -1.31380 0.00000 0.00000 -0.00341 -0.00341 -1.31721 D16 -1.30456 0.00005 0.00000 0.00657 0.00657 -1.29799 D17 1.90316 0.00005 0.00000 0.00493 0.00494 1.90810 D18 -2.61090 0.00007 0.00000 0.00024 0.00026 -2.61065 D19 2.47771 0.00001 0.00000 0.00314 0.00313 2.48085 D20 -0.59775 0.00002 0.00000 0.00150 0.00150 -0.59625 D21 1.17137 0.00003 0.00000 -0.00319 -0.00318 1.16819 D22 -2.36888 -0.00001 0.00000 0.00367 0.00367 -2.36521 D23 0.69321 -0.00004 0.00000 0.00465 0.00465 0.69786 D24 -1.24406 -0.00003 0.00000 -0.00135 -0.00135 -1.24541 D25 1.57186 0.00000 0.00000 0.00815 0.00814 1.57999 D26 -1.64923 -0.00002 0.00000 0.00912 0.00912 -1.64012 D27 2.69668 -0.00001 0.00000 0.00312 0.00311 2.69979 D28 -1.00631 0.00003 0.00000 0.00784 0.00785 -0.99846 D29 3.13733 0.00001 0.00000 0.00937 0.00938 -3.13648 D30 1.10947 0.00001 0.00000 0.00849 0.00850 1.11796 D31 2.88866 0.00004 0.00000 0.01232 0.01232 2.90098 D32 0.74911 0.00002 0.00000 0.01385 0.01385 0.76296 D33 -1.27875 0.00002 0.00000 0.01297 0.01297 -1.26578 D34 -0.45592 -0.00005 0.00000 -0.00531 -0.00530 -0.46122 D35 2.85579 -0.00003 0.00000 -0.00778 -0.00777 2.84802 D36 2.62013 -0.00007 0.00000 -0.00367 -0.00367 2.61647 D37 -0.35134 -0.00005 0.00000 -0.00614 -0.00614 -0.35748 D38 1.69079 0.00005 0.00000 -0.00481 -0.00482 1.68597 D39 -2.51500 0.00003 0.00000 -0.00166 -0.00167 -2.51667 D40 0.25947 -0.00003 0.00000 -0.00577 -0.00577 0.25370 D41 -3.05492 -0.00005 0.00000 -0.00343 -0.00342 -3.05834 D42 -2.80110 -0.00001 0.00000 -0.00667 -0.00667 -2.80778 D43 0.16769 -0.00003 0.00000 -0.00433 -0.00432 0.16337 D44 -1.78683 -0.00005 0.00000 -0.00166 -0.00165 -1.78848 D45 2.54029 0.00002 0.00000 0.00254 0.00256 2.54285 D46 -0.96217 -0.00001 0.00000 -0.00430 -0.00429 -0.96645 D47 1.17994 0.00000 0.00000 -0.00599 -0.00598 1.17395 D48 -3.06926 0.00000 0.00000 -0.00553 -0.00552 -3.07478 D49 1.11275 0.00001 0.00000 -0.00514 -0.00514 1.10761 D50 -3.02833 0.00002 0.00000 -0.00683 -0.00683 -3.03517 D51 -0.99435 0.00001 0.00000 -0.00637 -0.00637 -1.00072 D52 -3.09481 0.00000 0.00000 -0.00475 -0.00474 -3.09955 D53 -0.95270 0.00001 0.00000 -0.00644 -0.00644 -0.95914 D54 1.08128 0.00000 0.00000 -0.00597 -0.00597 1.07531 Item Value Threshold Converged? Maximum Force 0.000217 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.028196 0.001800 NO RMS Displacement 0.007495 0.001200 NO Predicted change in Energy=-2.699728D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.324513 -1.227549 0.057866 2 6 0 -0.084242 -1.178708 0.590051 3 6 0 -0.128425 1.145367 0.597770 4 6 0 -1.228080 -1.223390 -0.232894 5 6 0 -1.122918 1.146235 -0.450972 6 6 0 -1.552107 -0.058018 -0.971167 7 1 0 1.393512 -2.089013 -0.639349 8 1 0 -0.327592 1.825753 1.437260 9 1 0 -1.567446 2.082708 -0.759693 10 1 0 2.032862 -1.436361 0.882660 11 1 0 -0.139578 -1.695799 1.558839 12 1 0 -1.871403 -2.087402 -0.258289 13 1 0 -2.237707 -0.110662 -1.808219 14 6 0 1.740811 0.054173 -0.659666 15 1 0 1.206463 0.136573 -1.627225 16 1 0 2.819016 0.064251 -0.882464 17 6 0 1.333573 1.206872 0.256560 18 1 0 1.944045 1.191713 1.179666 19 1 0 1.547692 2.175446 -0.240822 20 3 0 -1.905601 0.077652 1.636493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506717 0.000000 3 C 2.834300 2.324507 0.000000 4 C 2.569104 1.409824 2.740485 0.000000 5 C 3.447272 2.750988 1.445295 2.381962 0.000000 6 C 3.271339 2.418259 2.436507 1.417086 1.380229 7 H 1.110401 2.126931 3.782588 2.790565 4.103015 8 H 3.735617 3.131097 1.098789 3.591319 2.158636 9 H 4.470977 3.828647 2.189086 3.364963 1.081618 10 H 1.107089 2.152704 3.379001 3.453052 4.290376 11 H 2.148428 1.099543 2.999333 2.149026 3.617105 12 H 3.324632 2.177005 3.771154 1.077508 3.324720 13 H 4.173623 3.395561 3.437363 2.176961 2.159784 14 C 1.526750 2.532312 2.503176 3.260156 3.071985 15 H 2.171243 2.883088 2.783917 3.117797 2.798035 16 H 2.187808 3.484559 3.470924 4.296388 4.110440 17 C 2.442533 2.795068 1.502546 3.564801 2.557073 18 H 2.737715 3.174978 2.153110 4.229708 3.473803 19 H 3.423361 3.821506 2.138613 4.388287 2.869773 20 Li 3.824820 2.447617 2.318904 2.376206 2.472241 6 7 8 9 10 6 C 0.000000 7 H 3.593288 0.000000 8 H 3.293714 4.753935 0.000000 9 H 2.151201 5.117130 2.535719 0.000000 10 H 4.264799 1.775172 4.064568 5.295602 0.000000 11 H 3.328437 2.708692 3.528662 4.657415 2.289983 12 H 2.174522 3.287077 4.535529 4.211130 4.119333 13 H 1.083271 4.297195 4.234546 2.521811 5.218819 14 C 3.309521 2.171239 3.437133 3.881949 2.164661 15 H 2.842180 2.442155 3.820697 3.497803 3.075156 16 H 4.373732 2.593783 4.287791 4.830144 2.446536 17 C 3.381480 3.416007 2.129914 3.196212 2.804940 18 H 4.290803 3.791447 2.372487 4.109204 2.646295 19 H 3.889797 4.285815 2.540656 3.159417 3.813497 20 Li 2.635006 4.556099 2.363401 3.142660 4.286256 11 12 13 14 15 11 H 0.000000 12 H 2.540575 0.000000 13 H 4.272223 2.538496 0.000000 14 C 3.394117 4.218475 4.144268 0.000000 15 H 3.914130 4.036497 3.457773 1.108372 0.000000 16 H 4.220309 5.198002 5.143740 1.101029 1.777702 17 C 3.505938 4.624843 4.330503 1.527752 2.170333 18 H 3.580919 5.232394 5.301952 2.172197 3.088039 19 H 4.590446 5.464649 4.691724 2.170835 2.489088 20 Li 2.503995 2.877295 3.465805 4.309201 4.510019 16 17 18 19 20 16 H 0.000000 17 C 2.193057 0.000000 18 H 2.507813 1.106811 0.000000 19 H 2.546589 1.109672 1.772742 0.000000 20 Li 5.354188 3.697513 4.033558 4.455366 0.000000 Stoichiometry C8H11Li Framework group C1[X(C8H11Li)] Deg. of freedom 54 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 -1.233097 1.300545 0.035711 2 6 0 0.149979 1.160185 0.616741 3 6 0 0.045114 -1.161955 0.614957 4 6 0 1.322675 1.133520 -0.165357 5 6 0 1.073921 -1.223941 -0.398251 6 6 0 1.597359 -0.048376 -0.897342 7 1 0 -1.222191 2.166399 -0.659392 8 1 0 0.170589 -1.855802 1.457672 9 1 0 1.468261 -2.186206 -0.695640 10 1 0 -1.955317 1.552267 0.836136 11 1 0 0.204039 1.670245 1.589321 12 1 0 2.020440 1.954584 -0.164064 13 1 0 2.314048 -0.037691 -1.709573 14 6 0 -1.704933 0.049936 -0.702066 15 1 0 -1.143122 -0.064125 -1.650669 16 1 0 -2.773034 0.109540 -0.962590 17 6 0 -1.404864 -1.128778 0.222390 18 1 0 -2.045326 -1.076830 1.123578 19 1 0 -1.662804 -2.080393 -0.286795 20 3 0 1.849162 -0.212936 1.720438 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6370561 1.9296221 1.5361390 Standard basis: VSTO-6G (5D, 7F) There are 47 symmetry adapted cartesian basis functions of A symmetry. There are 47 symmetry adapted basis functions of A symmetry. 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 221.2831056440 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= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Further Work\reactants_Li_TS_freezebond_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000315 -0.000214 0.001973 Ang= -0.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903779. 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) = 0.108626035465 A.U. after 13 cycles NFock= 12 Conv=0.49D-08 -V/T= 1.0039 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 0.000009938 0.000003962 0.000029586 2 6 -0.000024215 0.000080353 -0.000071143 3 6 -0.000001919 -0.000191796 0.000147741 4 6 0.000030117 -0.000092707 0.000023889 5 6 -0.000141544 -0.000067870 -0.000114407 6 6 0.000099212 0.000132638 -0.000023595 7 1 -0.000044131 0.000001432 -0.000016403 8 1 -0.000004538 -0.000010432 0.000013248 9 1 0.000001226 -0.000005708 -0.000026554 10 1 0.000031160 -0.000035166 -0.000033318 11 1 0.000015793 0.000045098 0.000006142 12 1 -0.000022035 0.000029016 0.000007953 13 1 -0.000006566 0.000001095 0.000003566 14 6 -0.000064745 -0.000010376 -0.000004285 15 1 0.000061925 0.000005219 -0.000034334 16 1 0.000017765 -0.000008552 0.000057099 17 6 -0.000021448 0.000003280 0.000039871 18 1 0.000032487 0.000050325 -0.000014458 19 1 -0.000034229 0.000000230 -0.000026983 20 3 0.000065747 0.000069958 0.000036387 ------------------------------------------------------------------- Cartesian Forces: Max 0.000191796 RMS 0.000056149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000158016 RMS 0.000035068 Search for a saddle point. Step number 18 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07490 0.00077 0.00520 0.00693 0.01235 Eigenvalues --- 0.01356 0.01564 0.01886 0.02016 0.02396 Eigenvalues --- 0.02604 0.02954 0.03162 0.03275 0.03443 Eigenvalues --- 0.03594 0.03991 0.04809 0.05127 0.05762 Eigenvalues --- 0.06230 0.06700 0.07164 0.07414 0.07578 Eigenvalues --- 0.09453 0.09741 0.09802 0.10423 0.12359 Eigenvalues --- 0.13365 0.14326 0.14865 0.15489 0.18381 Eigenvalues --- 0.24642 0.25083 0.25492 0.25541 0.25567 Eigenvalues --- 0.26678 0.26778 0.27152 0.27515 0.27699 Eigenvalues --- 0.28411 0.32651 0.34841 0.36828 0.38007 Eigenvalues --- 0.40666 0.43543 0.47015 0.56020 Eigenvectors required to have negative eigenvalues: D18 D27 D17 D26 D44 1 0.30472 -0.28612 0.27392 -0.25152 -0.24956 D16 D38 D5 A29 D24 1 0.22663 0.22024 -0.17956 0.16940 -0.16376 RFO step: Lambda0=6.328193469D-08 Lambda=-9.92237333D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01351923 RMS(Int)= 0.00008221 Iteration 2 RMS(Cart)= 0.00010776 RMS(Int)= 0.00002415 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002415 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84728 -0.00001 0.00000 0.00070 0.00069 2.84798 R2 2.09835 0.00001 0.00000 0.00005 0.00005 2.09840 R3 2.09209 0.00000 0.00000 0.00001 0.00001 2.09210 R4 2.88514 -0.00005 0.00000 0.00012 0.00012 2.88526 R5 2.66418 -0.00004 0.00000 -0.00288 -0.00288 2.66130 R6 2.07784 -0.00002 0.00000 -0.00005 -0.00005 2.07779 R7 2.73121 0.00009 0.00000 0.00397 0.00396 2.73517 R8 2.07641 0.00000 0.00000 0.00022 0.00022 2.07663 R9 2.83940 0.00001 0.00000 -0.00028 -0.00028 2.83912 R10 2.67790 0.00000 0.00000 0.00372 0.00371 2.68161 R11 2.03620 -0.00001 0.00000 -0.00067 -0.00067 2.03553 R12 4.49038 0.00000 0.00000 -0.00406 -0.00409 4.48629 R13 2.60825 -0.00016 0.00000 -0.00312 -0.00312 2.60513 R14 2.04396 0.00000 0.00000 0.00016 0.00016 2.04412 R15 4.67186 -0.00009 0.00000 0.01241 0.01241 4.68427 R16 2.04709 0.00000 0.00000 -0.00023 -0.00023 2.04685 R17 4.97944 0.00007 0.00000 0.00699 0.00701 4.98645 R18 2.09452 0.00000 0.00000 -0.00001 -0.00001 2.09451 R19 2.08064 0.00001 0.00000 0.00012 0.00012 2.08076 R20 2.88703 0.00000 0.00000 0.00035 0.00036 2.88740 R21 2.09157 0.00001 0.00000 -0.00002 -0.00002 2.09155 R22 2.09698 0.00001 0.00000 -0.00003 -0.00003 2.09695 A1 1.88076 -0.00001 0.00000 -0.00052 -0.00049 1.88028 A2 1.91899 0.00003 0.00000 -0.00072 -0.00070 1.91829 A3 1.97548 -0.00003 0.00000 0.00199 0.00190 1.97738 A4 1.85636 -0.00001 0.00000 0.00007 0.00006 1.85642 A5 1.91693 0.00003 0.00000 -0.00036 -0.00035 1.91659 A6 1.91136 -0.00001 0.00000 -0.00057 -0.00053 1.91082 A7 2.15482 0.00002 0.00000 0.00182 0.00182 2.15664 A8 1.92092 -0.00003 0.00000 0.00071 0.00070 1.92163 A9 2.04718 0.00000 0.00000 0.00189 0.00188 2.04906 A10 2.01451 0.00002 0.00000 -0.00193 -0.00193 2.01257 A11 2.09985 -0.00005 0.00000 -0.00257 -0.00256 2.09728 A12 1.90130 0.00000 0.00000 -0.00077 -0.00078 1.90052 A13 2.05281 -0.00002 0.00000 -0.00342 -0.00349 2.04932 A14 2.12184 0.00002 0.00000 0.00312 0.00318 2.12502 A15 1.32303 -0.00006 0.00000 0.00686 0.00685 1.32988 A16 2.10671 0.00001 0.00000 0.00027 0.00029 2.10700 A17 1.86225 0.00002 0.00000 -0.01168 -0.01168 1.85058 A18 2.07936 -0.00004 0.00000 0.00029 0.00022 2.07958 A19 2.08338 0.00004 0.00000 -0.00111 -0.00103 2.08234 A20 1.16461 -0.00015 0.00000 -0.00860 -0.00861 1.15600 A21 2.11770 -0.00001 0.00000 0.00110 0.00109 2.11879 A22 2.07730 0.00001 0.00000 0.01385 0.01384 2.09114 A23 2.03764 -0.00001 0.00000 -0.00114 -0.00117 2.03646 A24 2.10286 0.00001 0.00000 -0.00047 -0.00046 2.10240 A25 2.12991 0.00000 0.00000 0.00214 0.00215 2.13206 A26 2.32168 0.00005 0.00000 0.00328 0.00328 2.32496 A27 1.91901 0.00002 0.00000 -0.00016 -0.00018 1.91884 A28 1.94959 0.00001 0.00000 -0.00075 -0.00073 1.94886 A29 1.85342 -0.00005 0.00000 0.00196 0.00195 1.85537 A30 1.87002 -0.00001 0.00000 -0.00046 -0.00046 1.86956 A31 1.91657 0.00002 0.00000 -0.00050 -0.00050 1.91607 A32 1.95572 0.00001 0.00000 -0.00011 -0.00010 1.95562 A33 1.94408 0.00001 0.00000 -0.00105 -0.00110 1.94298 A34 1.92487 0.00000 0.00000 0.00009 0.00009 1.92495 A35 1.90209 -0.00001 0.00000 0.00137 0.00140 1.90348 A36 1.92072 0.00000 0.00000 0.00048 0.00050 1.92122 A37 1.91593 -0.00001 0.00000 -0.00059 -0.00059 1.91535 A38 1.85392 0.00000 0.00000 -0.00024 -0.00025 1.85367 A39 1.02643 -0.00003 0.00000 -0.00142 -0.00143 1.02500 D1 -0.87565 0.00003 0.00000 0.01768 0.01767 -0.85798 D2 1.66807 0.00002 0.00000 0.02565 0.02566 1.69373 D3 -2.89198 0.00002 0.00000 0.01827 0.01824 -2.87374 D4 -0.34826 0.00002 0.00000 0.02624 0.02623 -0.32203 D5 1.24755 0.00004 0.00000 0.01813 0.01811 1.26566 D6 -2.49192 0.00003 0.00000 0.02610 0.02610 -2.46582 D7 -1.24179 -0.00002 0.00000 -0.01520 -0.01520 -1.25698 D8 2.96765 -0.00002 0.00000 -0.01405 -0.01405 2.95360 D9 0.83067 -0.00001 0.00000 -0.01475 -0.01477 0.81590 D10 0.86097 -0.00002 0.00000 -0.01478 -0.01479 0.84618 D11 -1.21278 -0.00003 0.00000 -0.01363 -0.01364 -1.22642 D12 2.93343 -0.00002 0.00000 -0.01434 -0.01436 2.91907 D13 2.89352 -0.00002 0.00000 -0.01524 -0.01523 2.87829 D14 0.81977 -0.00003 0.00000 -0.01409 -0.01408 0.80569 D15 -1.31721 -0.00001 0.00000 -0.01479 -0.01480 -1.33201 D16 -1.29799 -0.00002 0.00000 0.01309 0.01311 -1.28488 D17 1.90810 -0.00002 0.00000 0.01346 0.01350 1.92159 D18 -2.61065 -0.00003 0.00000 0.00318 0.00323 -2.60742 D19 2.48085 -0.00001 0.00000 0.00495 0.00494 2.48579 D20 -0.59625 0.00000 0.00000 0.00533 0.00533 -0.59092 D21 1.16819 -0.00001 0.00000 -0.00495 -0.00494 1.16325 D22 -2.36521 0.00001 0.00000 0.00745 0.00745 -2.35777 D23 0.69786 -0.00002 0.00000 0.01147 0.01148 0.70934 D24 -1.24541 0.00004 0.00000 -0.00129 -0.00129 -1.24670 D25 1.57999 0.00005 0.00000 0.01434 0.01431 1.59430 D26 -1.64012 0.00002 0.00000 0.01837 0.01835 -1.62177 D27 2.69979 0.00008 0.00000 0.00561 0.00557 2.70537 D28 -0.99846 -0.00002 0.00000 0.00991 0.00994 -0.98852 D29 -3.13648 -0.00004 0.00000 0.00997 0.01000 -3.12648 D30 1.11796 -0.00003 0.00000 0.00942 0.00944 1.12740 D31 2.90098 0.00001 0.00000 0.01682 0.01682 2.91781 D32 0.76296 -0.00001 0.00000 0.01688 0.01688 0.77984 D33 -1.26578 0.00000 0.00000 0.01633 0.01632 -1.24946 D34 -0.46122 -0.00006 0.00000 -0.01011 -0.01007 -0.47128 D35 2.84802 -0.00001 0.00000 -0.01369 -0.01367 2.83436 D36 2.61647 -0.00006 0.00000 -0.01036 -0.01034 2.60613 D37 -0.35748 -0.00002 0.00000 -0.01394 -0.01393 -0.37141 D38 1.68597 0.00003 0.00000 -0.00623 -0.00626 1.67971 D39 -2.51667 0.00004 0.00000 -0.00014 -0.00017 -2.51684 D40 0.25370 -0.00002 0.00000 -0.01016 -0.01017 0.24354 D41 -3.05834 -0.00006 0.00000 -0.00680 -0.00678 -3.06512 D42 -2.80778 0.00001 0.00000 -0.01417 -0.01419 -2.82196 D43 0.16337 -0.00003 0.00000 -0.01081 -0.01080 0.15257 D44 -1.78848 -0.00001 0.00000 -0.00472 -0.00469 -1.79316 D45 2.54285 0.00001 0.00000 0.00358 0.00366 2.54650 D46 -0.96645 0.00000 0.00000 0.00025 0.00029 -0.96617 D47 1.17395 0.00002 0.00000 -0.00002 0.00000 1.17395 D48 -3.07478 0.00001 0.00000 -0.00038 -0.00036 -3.07514 D49 1.10761 0.00001 0.00000 0.00091 0.00093 1.10853 D50 -3.03517 0.00003 0.00000 0.00064 0.00064 -3.03453 D51 -1.00072 0.00002 0.00000 0.00028 0.00028 -1.00044 D52 -3.09955 0.00002 0.00000 -0.00005 -0.00004 -3.09959 D53 -0.95914 0.00004 0.00000 -0.00033 -0.00033 -0.95947 D54 1.07531 0.00003 0.00000 -0.00069 -0.00069 1.07462 Item Value Threshold Converged? Maximum Force 0.000158 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.052820 0.001800 NO RMS Displacement 0.013531 0.001200 NO Predicted change in Energy=-4.968546D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.322343 -1.228019 0.045634 2 6 0 -0.082300 -1.179089 0.589591 3 6 0 -0.131744 1.142520 0.598205 4 6 0 -1.233177 -1.226796 -0.220667 5 6 0 -1.118558 1.139690 -0.460629 6 6 0 -1.553067 -0.065218 -0.970404 7 1 0 1.380751 -2.080205 -0.663884 8 1 0 -0.337932 1.829469 1.430777 9 1 0 -1.549135 2.077254 -0.785684 10 1 0 2.035283 -1.452635 0.862287 11 1 0 -0.128062 -1.686400 1.564004 12 1 0 -1.884489 -2.084677 -0.230338 13 1 0 -2.236574 -0.123706 -1.808620 14 6 0 1.742826 0.060443 -0.657379 15 1 0 1.213924 0.151887 -1.627112 16 1 0 2.822218 0.071275 -0.874635 17 6 0 1.332028 1.206548 0.265823 18 1 0 1.937333 1.183876 1.192160 19 1 0 1.550440 2.178411 -0.223171 20 3 0 -1.904719 0.085214 1.640446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507084 0.000000 3 C 2.835341 2.322151 0.000000 4 C 2.569358 1.408301 2.738131 0.000000 5 C 3.438073 2.748368 1.447390 2.381381 0.000000 6 C 3.263805 2.416081 2.437072 1.419048 1.378576 7 H 1.110427 2.126905 3.777097 2.785205 4.081125 8 H 3.744778 3.134384 1.098903 3.587406 2.159302 9 H 4.456603 3.827108 2.190405 3.366871 1.081704 10 H 1.107094 2.152521 3.391249 3.450597 4.291500 11 H 2.149240 1.099518 2.989242 2.148852 3.614831 12 H 3.330735 2.177214 3.764757 1.077154 3.322082 13 H 4.162169 3.392071 3.438959 2.178349 2.159446 14 C 1.526816 2.534256 2.502278 3.271741 3.064475 15 H 2.171169 2.892311 2.782842 3.141203 2.788711 16 H 2.187392 3.484765 3.470261 4.308003 4.103977 17 C 2.444524 2.792205 1.502400 3.569049 2.556868 18 H 2.740433 3.166324 2.153038 4.226056 3.474498 19 H 3.424625 3.820894 2.139503 4.398178 2.873827 20 Li 3.831701 2.454378 2.312488 2.374043 2.478807 6 7 8 9 10 6 C 0.000000 7 H 3.572312 0.000000 8 H 3.291209 4.756787 0.000000 9 H 2.150424 5.087586 2.537934 0.000000 10 H 4.261448 1.775234 4.089931 5.293768 0.000000 11 H 3.328977 2.719390 3.524646 4.658924 2.286288 12 H 2.176178 3.293899 4.524564 4.212190 4.117999 13 H 1.083147 4.268881 4.232425 2.522537 5.210427 14 C 3.313108 2.171062 3.437936 3.862771 2.164329 15 H 2.852129 2.436775 3.817489 3.471244 3.073472 16 H 4.378461 2.598289 4.288673 4.810467 2.440997 17 C 3.386653 3.416061 2.129298 3.188243 2.814532 18 H 4.291831 3.795907 2.377090 4.106757 2.658872 19 H 3.901793 4.284721 2.534414 3.151828 3.820705 20 Li 2.638717 4.559965 2.353977 3.159236 4.300479 11 12 13 14 15 11 H 0.000000 12 H 2.542306 0.000000 13 H 4.273455 2.541721 0.000000 14 C 3.389133 4.235719 4.146672 0.000000 15 H 3.919623 4.068581 3.466242 1.108369 0.000000 16 H 4.211951 5.216928 5.147982 1.101093 1.777450 17 C 3.490886 4.628641 4.336797 1.527945 2.170130 18 H 3.555645 5.226209 5.304333 2.172724 3.088142 19 H 4.576913 5.474734 4.706896 2.170562 2.488191 20 Li 2.510173 2.865078 3.471287 4.311055 4.517445 16 17 18 19 20 16 H 0.000000 17 C 2.193207 0.000000 18 H 2.508495 1.106801 0.000000 19 H 2.545948 1.109656 1.772554 0.000000 20 Li 5.354415 3.691003 4.021116 4.448895 0.000000 Stoichiometry C8H11Li Framework group C1[X(C8H11Li)] Deg. of freedom 54 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 -1.221086 1.309109 0.026545 2 6 0 0.157101 1.157751 0.617303 3 6 0 0.040254 -1.161455 0.613477 4 6 0 1.335410 1.125887 -0.153336 5 6 0 1.060287 -1.225429 -0.411403 6 6 0 1.596891 -0.052873 -0.898889 7 1 0 -1.194237 2.165870 -0.679350 8 1 0 0.168328 -1.864434 1.448346 9 1 0 1.433626 -2.190224 -0.727427 10 1 0 -1.943597 1.581216 0.820015 11 1 0 0.205725 1.656929 1.595769 12 1 0 2.046289 1.934962 -0.135802 13 1 0 2.311020 -0.040419 -1.713182 14 6 0 -1.708312 0.056632 -0.698077 15 1 0 -1.154528 -0.068912 -1.649940 16 1 0 -2.777681 0.123903 -0.951710 17 6 0 -1.412161 -1.119303 0.231487 18 1 0 -2.045542 -1.056726 1.136983 19 1 0 -1.682635 -2.071245 -0.270497 20 3 0 1.847645 -0.237612 1.721382 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6378883 1.9282311 1.5368454 Standard basis: VSTO-6G (5D, 7F) There are 47 symmetry adapted cartesian basis functions of A symmetry. There are 47 symmetry adapted basis functions of A symmetry. 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 221.2889371537 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= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Further Work\reactants_Li_TS_freezebond_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.000849 -0.000499 0.003461 Ang= -0.41 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903779. 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) = 0.108620359861 A.U. after 15 cycles NFock= 14 Conv=0.38D-08 -V/T= 1.0039 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 0.000002364 0.000026922 0.000041615 2 6 0.000063585 0.000049149 0.000062775 3 6 -0.000067523 -0.000142146 0.000130866 4 6 -0.000083498 -0.000009251 0.000073302 5 6 0.000050190 0.000070616 -0.000143781 6 6 0.000026663 0.000005681 -0.000047072 7 1 -0.000035850 0.000009419 -0.000017193 8 1 0.000040435 0.000002211 -0.000051559 9 1 -0.000052734 -0.000008722 0.000068205 10 1 0.000021514 -0.000025455 -0.000029474 11 1 -0.000007691 0.000005565 0.000011992 12 1 0.000020829 -0.000006951 -0.000040833 13 1 -0.000008831 0.000003562 0.000004097 14 6 -0.000095994 0.000021102 -0.000038808 15 1 0.000053408 0.000003934 -0.000025414 16 1 0.000014478 -0.000003474 0.000070466 17 6 -0.000015941 -0.000042538 0.000036403 18 1 0.000019837 0.000016890 -0.000024890 19 1 -0.000036792 0.000000343 -0.000022008 20 3 0.000091550 0.000023141 -0.000058689 ------------------------------------------------------------------- Cartesian Forces: Max 0.000143781 RMS 0.000050830 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000112824 RMS 0.000027452 Search for a saddle point. Step number 19 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 14 15 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07325 0.00067 0.00514 0.00698 0.01205 Eigenvalues --- 0.01411 0.01516 0.01881 0.01971 0.02419 Eigenvalues --- 0.02594 0.02942 0.03167 0.03248 0.03440 Eigenvalues --- 0.03586 0.03997 0.04811 0.05131 0.05732 Eigenvalues --- 0.06232 0.06700 0.07164 0.07414 0.07579 Eigenvalues --- 0.09455 0.09735 0.09799 0.10418 0.12314 Eigenvalues --- 0.13336 0.14331 0.14850 0.15488 0.18286 Eigenvalues --- 0.24638 0.25078 0.25492 0.25541 0.25567 Eigenvalues --- 0.26678 0.26778 0.27132 0.27513 0.27696 Eigenvalues --- 0.28410 0.32651 0.34831 0.36815 0.37994 Eigenvalues --- 0.40644 0.43520 0.47004 0.56019 Eigenvectors required to have negative eigenvalues: D18 D27 D17 D26 D44 1 -0.30649 0.29186 -0.26428 0.25684 0.25202 D16 D38 D5 D24 A29 1 -0.22810 -0.21767 0.18173 0.16907 -0.16562 RFO step: Lambda0=1.712928247D-08 Lambda=-2.55833286D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00332323 RMS(Int)= 0.00000586 Iteration 2 RMS(Cart)= 0.00000725 RMS(Int)= 0.00000164 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000164 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84798 -0.00003 0.00000 0.00013 0.00013 2.84811 R2 2.09840 0.00000 0.00000 0.00009 0.00009 2.09849 R3 2.09210 0.00000 0.00000 -0.00008 -0.00008 2.09203 R4 2.88526 -0.00003 0.00000 -0.00005 -0.00005 2.88522 R5 2.66130 0.00005 0.00000 -0.00033 -0.00033 2.66097 R6 2.07779 0.00001 0.00000 0.00007 0.00007 2.07785 R7 2.73517 0.00002 0.00000 0.00097 0.00097 2.73614 R8 2.07663 -0.00005 0.00000 0.00003 0.00003 2.07666 R9 2.83912 -0.00003 0.00000 0.00005 0.00005 2.83917 R10 2.68161 0.00002 0.00000 0.00107 0.00107 2.68268 R11 2.03553 -0.00001 0.00000 -0.00017 -0.00017 2.03535 R12 4.48629 -0.00006 0.00000 -0.00100 -0.00100 4.48529 R13 2.60513 -0.00001 0.00000 -0.00057 -0.00057 2.60456 R14 2.04412 -0.00001 0.00000 -0.00004 -0.00004 2.04408 R15 4.68427 -0.00007 0.00000 0.00284 0.00284 4.68711 R16 2.04685 0.00000 0.00000 -0.00009 -0.00009 2.04676 R17 4.98645 0.00003 0.00000 0.00252 0.00252 4.98897 R18 2.09451 0.00000 0.00000 -0.00017 -0.00017 2.09435 R19 2.08076 0.00000 0.00000 0.00017 0.00017 2.08094 R20 2.88740 -0.00005 0.00000 -0.00012 -0.00011 2.88728 R21 2.09155 -0.00001 0.00000 -0.00009 -0.00009 2.09146 R22 2.09695 0.00000 0.00000 0.00010 0.00010 2.09704 A1 1.88028 0.00000 0.00000 -0.00044 -0.00043 1.87984 A2 1.91829 0.00001 0.00000 0.00018 0.00019 1.91848 A3 1.97738 -0.00001 0.00000 0.00052 0.00052 1.97789 A4 1.85642 0.00000 0.00000 0.00001 0.00001 1.85643 A5 1.91659 0.00000 0.00000 -0.00032 -0.00032 1.91627 A6 1.91082 0.00000 0.00000 0.00000 0.00001 1.91083 A7 2.15664 -0.00003 0.00000 -0.00048 -0.00048 2.15615 A8 1.92163 0.00002 0.00000 0.00039 0.00039 1.92201 A9 2.04906 0.00000 0.00000 0.00039 0.00039 2.04945 A10 2.01257 0.00002 0.00000 -0.00069 -0.00069 2.01188 A11 2.09728 -0.00004 0.00000 -0.00121 -0.00121 2.09608 A12 1.90052 -0.00001 0.00000 -0.00096 -0.00096 1.89956 A13 2.04932 0.00000 0.00000 -0.00087 -0.00087 2.04845 A14 2.12502 0.00000 0.00000 0.00069 0.00070 2.12571 A15 1.32988 -0.00007 0.00000 0.00081 0.00081 1.33069 A16 2.10700 0.00000 0.00000 0.00025 0.00025 2.10725 A17 1.85058 0.00005 0.00000 -0.00110 -0.00110 1.84947 A18 2.07958 -0.00005 0.00000 -0.00035 -0.00036 2.07922 A19 2.08234 0.00002 0.00000 -0.00056 -0.00056 2.08178 A20 1.15600 -0.00011 0.00000 -0.00283 -0.00283 1.15316 A21 2.11879 0.00002 0.00000 0.00078 0.00078 2.11957 A22 2.09114 0.00000 0.00000 0.00083 0.00083 2.09197 A23 2.03646 -0.00002 0.00000 -0.00052 -0.00052 2.03594 A24 2.10240 0.00001 0.00000 -0.00002 -0.00002 2.10238 A25 2.13206 0.00001 0.00000 0.00059 0.00059 2.13265 A26 2.32496 0.00005 0.00000 0.00100 0.00100 2.32596 A27 1.91884 0.00004 0.00000 0.00036 0.00036 1.91920 A28 1.94886 -0.00001 0.00000 -0.00071 -0.00071 1.94815 A29 1.85537 -0.00005 0.00000 0.00066 0.00065 1.85602 A30 1.86956 -0.00001 0.00000 0.00006 0.00006 1.86963 A31 1.91607 0.00002 0.00000 0.00035 0.00035 1.91642 A32 1.95562 0.00001 0.00000 -0.00069 -0.00069 1.95493 A33 1.94298 0.00002 0.00000 0.00030 0.00030 1.94328 A34 1.92495 0.00002 0.00000 0.00015 0.00015 1.92510 A35 1.90348 -0.00003 0.00000 -0.00015 -0.00015 1.90334 A36 1.92122 -0.00002 0.00000 0.00001 0.00002 1.92123 A37 1.91535 0.00000 0.00000 -0.00043 -0.00043 1.91492 A38 1.85367 0.00001 0.00000 0.00009 0.00009 1.85376 A39 1.02500 0.00001 0.00000 -0.00033 -0.00033 1.02467 D1 -0.85798 0.00002 0.00000 0.00611 0.00611 -0.85187 D2 1.69373 0.00001 0.00000 0.00678 0.00678 1.70051 D3 -2.87374 0.00001 0.00000 0.00624 0.00624 -2.86750 D4 -0.32203 0.00000 0.00000 0.00691 0.00691 -0.31512 D5 1.26566 0.00001 0.00000 0.00573 0.00573 1.27138 D6 -2.46582 0.00001 0.00000 0.00640 0.00640 -2.45942 D7 -1.25698 -0.00002 0.00000 -0.00634 -0.00634 -1.26332 D8 2.95360 -0.00003 0.00000 -0.00620 -0.00620 2.94740 D9 0.81590 -0.00001 0.00000 -0.00535 -0.00535 0.81054 D10 0.84618 -0.00002 0.00000 -0.00677 -0.00677 0.83941 D11 -1.22642 -0.00004 0.00000 -0.00664 -0.00664 -1.23306 D12 2.91907 -0.00001 0.00000 -0.00579 -0.00579 2.91328 D13 2.87829 -0.00002 0.00000 -0.00694 -0.00694 2.87135 D14 0.80569 -0.00004 0.00000 -0.00681 -0.00681 0.79888 D15 -1.33201 -0.00001 0.00000 -0.00596 -0.00596 -1.33797 D16 -1.28488 0.00000 0.00000 0.00227 0.00227 -1.28261 D17 1.92159 -0.00001 0.00000 0.00095 0.00095 1.92255 D18 -2.60742 0.00000 0.00000 0.00002 0.00002 -2.60739 D19 2.48579 0.00000 0.00000 0.00159 0.00159 2.48738 D20 -0.59092 -0.00001 0.00000 0.00027 0.00027 -0.59065 D21 1.16325 0.00001 0.00000 -0.00066 -0.00066 1.16260 D22 -2.35777 0.00000 0.00000 -0.00025 -0.00025 -2.35802 D23 0.70934 -0.00006 0.00000 -0.00228 -0.00228 0.70707 D24 -1.24670 0.00000 0.00000 -0.00219 -0.00219 -1.24889 D25 1.59430 0.00004 0.00000 0.00367 0.00366 1.59797 D26 -1.62177 -0.00002 0.00000 0.00164 0.00164 -1.62013 D27 2.70537 0.00004 0.00000 0.00173 0.00173 2.70710 D28 -0.98852 -0.00003 0.00000 0.00109 0.00109 -0.98742 D29 -3.12648 -0.00003 0.00000 0.00076 0.00076 -3.12572 D30 1.12740 -0.00003 0.00000 0.00065 0.00066 1.12806 D31 2.91781 0.00000 0.00000 0.00466 0.00466 2.92247 D32 0.77984 0.00000 0.00000 0.00433 0.00433 0.78417 D33 -1.24946 0.00000 0.00000 0.00422 0.00422 -1.24523 D34 -0.47128 -0.00002 0.00000 -0.00224 -0.00224 -0.47352 D35 2.83436 0.00002 0.00000 -0.00263 -0.00262 2.83173 D36 2.60613 -0.00001 0.00000 -0.00092 -0.00091 2.60522 D37 -0.37141 0.00003 0.00000 -0.00130 -0.00130 -0.37271 D38 1.67971 0.00003 0.00000 -0.00123 -0.00123 1.67848 D39 -2.51684 0.00002 0.00000 -0.00021 -0.00021 -2.51705 D40 0.24354 -0.00001 0.00000 -0.00233 -0.00233 0.24121 D41 -3.06512 -0.00004 0.00000 -0.00201 -0.00200 -3.06712 D42 -2.82196 0.00005 0.00000 -0.00020 -0.00020 -2.82216 D43 0.15257 0.00002 0.00000 0.00013 0.00013 0.15270 D44 -1.79316 0.00000 0.00000 -0.00102 -0.00101 -1.79418 D45 2.54650 0.00002 0.00000 0.00111 0.00111 2.54761 D46 -0.96617 -0.00003 0.00000 0.00158 0.00158 -0.96459 D47 1.17395 0.00000 0.00000 0.00198 0.00198 1.17594 D48 -3.07514 0.00000 0.00000 0.00185 0.00185 -3.07329 D49 1.10853 0.00000 0.00000 0.00257 0.00257 1.11110 D50 -3.03453 0.00002 0.00000 0.00297 0.00297 -3.03156 D51 -1.00044 0.00002 0.00000 0.00284 0.00284 -0.99760 D52 -3.09959 0.00001 0.00000 0.00244 0.00244 -3.09715 D53 -0.95947 0.00003 0.00000 0.00284 0.00284 -0.95663 D54 1.07462 0.00003 0.00000 0.00271 0.00271 1.07733 Item Value Threshold Converged? Maximum Force 0.000113 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.012609 0.001800 NO RMS Displacement 0.003324 0.001200 NO Predicted change in Energy=-1.270154D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.321451 -1.228315 0.042655 2 6 0 -0.081888 -1.178535 0.590077 3 6 0 -0.132873 1.141471 0.598474 4 6 0 -1.234256 -1.227394 -0.217686 5 6 0 -1.117638 1.138289 -0.462966 6 6 0 -1.553208 -0.066844 -0.970477 7 1 0 1.375844 -2.077741 -0.670557 8 1 0 -0.339971 1.831230 1.428513 9 1 0 -1.546492 2.076109 -0.789488 10 1 0 2.035870 -1.458122 0.856511 11 1 0 -0.125507 -1.683773 1.565705 12 1 0 -1.886445 -2.084518 -0.224659 13 1 0 -2.236299 -0.126820 -1.808864 14 6 0 1.743740 0.061651 -0.656453 15 1 0 1.218159 0.155162 -1.627693 16 1 0 2.823961 0.072514 -0.870025 17 6 0 1.331236 1.206347 0.267637 18 1 0 1.935715 1.183132 1.194446 19 1 0 1.549607 2.178749 -0.220420 20 3 0 -1.903616 0.087254 1.641674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507153 0.000000 3 C 2.835468 2.320581 0.000000 4 C 2.568933 1.408126 2.736910 0.000000 5 C 3.435931 2.747608 1.447904 2.381222 0.000000 6 C 3.261766 2.415775 2.437003 1.419612 1.378272 7 H 1.110475 2.126676 3.774916 2.782229 4.074726 8 H 3.747231 3.135007 1.098919 3.586766 2.159311 9 H 4.453850 3.826352 2.190503 3.367132 1.081683 10 H 1.107053 2.152685 3.395278 3.449761 4.292666 11 H 2.149607 1.099553 2.986234 2.148974 3.614397 12 H 3.330936 2.177389 3.762919 1.077061 3.321798 13 H 4.159207 3.391535 3.439220 2.178807 2.159478 14 C 1.526791 2.534722 2.502505 3.274540 3.063343 15 H 2.171345 2.896097 2.784584 3.148638 2.789100 16 H 2.186933 3.484391 3.470162 4.310966 4.103386 17 C 2.445054 2.790797 1.502425 3.569367 2.556443 18 H 2.742083 3.164404 2.153132 4.225336 3.474477 19 H 3.424814 3.819691 2.139456 4.399058 2.873253 20 Li 3.832577 2.454949 2.309799 2.373513 2.480312 6 7 8 9 10 6 C 0.000000 7 H 3.565530 0.000000 8 H 3.290863 4.757118 0.000000 9 H 2.150593 5.080222 2.536767 0.000000 10 H 4.260871 1.775246 4.097761 5.294659 0.000000 11 H 3.329415 2.722155 3.524211 4.658631 2.285918 12 H 2.176763 3.292627 4.523012 4.212531 4.116533 13 H 1.083099 4.260212 4.232095 2.523461 5.208456 14 C 3.314361 2.170839 3.438073 3.860229 2.164280 15 H 2.856869 2.434509 3.818032 3.469282 3.072882 16 H 4.380539 2.600082 4.287986 4.808506 2.438209 17 C 3.387324 3.415762 2.128626 3.186741 2.818275 18 H 4.292076 3.798024 2.377723 4.105991 2.664667 19 H 3.902914 4.283751 2.531848 3.149635 3.824011 20 Li 2.640050 4.559438 2.351993 3.161270 4.303977 11 12 13 14 15 11 H 0.000000 12 H 2.543010 0.000000 13 H 4.274022 2.542575 0.000000 14 C 3.388004 4.239189 4.147805 0.000000 15 H 3.922360 4.077161 3.470680 1.108281 0.000000 16 H 4.209119 5.220843 5.150474 1.101185 1.777495 17 C 3.487101 4.628782 4.337799 1.527885 2.170265 18 H 3.550438 5.224969 5.304860 2.172649 3.088054 19 H 4.573327 5.475574 4.708703 2.170235 2.487002 20 Li 2.510774 2.863580 3.473143 4.311062 4.520935 16 17 18 19 20 16 H 0.000000 17 C 2.192733 0.000000 18 H 2.506889 1.106756 0.000000 19 H 2.546015 1.109708 1.772619 0.000000 20 Li 5.353395 3.688444 4.017639 4.445953 0.000000 Stoichiometry C8H11Li Framework group C1[X(C8H11Li)] Deg. of freedom 54 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 -1.218568 1.310647 0.024417 2 6 0 0.158139 1.156565 0.618090 3 6 0 0.040086 -1.161006 0.613144 4 6 0 1.337650 1.124608 -0.150384 5 6 0 1.057788 -1.225286 -0.414755 6 6 0 1.596684 -0.053046 -0.899605 7 1 0 -1.186955 2.164649 -0.684692 8 1 0 0.168342 -1.867362 1.445150 9 1 0 1.428148 -2.190529 -0.732838 10 1 0 -1.941494 1.588600 0.815420 11 1 0 0.205359 1.653343 1.597885 12 1 0 2.050262 1.931968 -0.130003 13 1 0 2.310271 -0.039607 -1.714293 14 6 0 -1.709610 0.057701 -0.696759 15 1 0 -1.159690 -0.069929 -1.650481 16 1 0 -2.779927 0.126417 -0.946372 17 6 0 -1.412847 -1.117721 0.233157 18 1 0 -2.045017 -1.054274 1.139382 19 1 0 -1.684683 -2.069656 -0.268218 20 3 0 1.846484 -0.242798 1.721742 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6381734 1.9280833 1.5372481 Standard basis: VSTO-6G (5D, 7F) There are 47 symmetry adapted cartesian basis functions of A symmetry. There are 47 symmetry adapted basis functions of A symmetry. 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 221.2925605780 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= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Further Work\reactants_Li_TS_freezebond_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000278 -0.000133 0.000564 Ang= -0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903779. 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) = 0.108618941227 A.U. after 14 cycles NFock= 13 Conv=0.69D-08 -V/T= 1.0039 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 -0.000013405 -0.000008275 0.000012442 2 6 0.000012670 0.000065361 0.000061424 3 6 0.000084918 -0.000079286 -0.000061620 4 6 -0.000120966 0.000093820 -0.000050445 5 6 -0.000030470 0.000022604 0.000016449 6 6 0.000035176 -0.000106826 0.000088826 7 1 -0.000009064 0.000001846 -0.000007249 8 1 -0.000004849 -0.000037607 0.000023434 9 1 -0.000016788 -0.000023006 -0.000025555 10 1 0.000004041 -0.000011376 -0.000007384 11 1 0.000000714 0.000032187 -0.000001521 12 1 0.000019417 0.000017146 -0.000036269 13 1 -0.000000165 0.000000977 0.000003109 14 6 0.000003031 0.000010898 -0.000007865 15 1 0.000016930 0.000005860 -0.000013255 16 1 0.000006738 -0.000001254 0.000016685 17 6 -0.000000414 0.000027411 0.000020035 18 1 0.000012737 0.000007432 -0.000005061 19 1 -0.000011804 0.000004273 0.000000151 20 3 0.000011553 -0.000022185 -0.000026332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000120966 RMS 0.000037604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000146966 RMS 0.000023823 Search for a saddle point. Step number 20 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 14 15 16 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07426 0.00054 0.00534 0.00685 0.01218 Eigenvalues --- 0.01439 0.01534 0.01867 0.01939 0.02429 Eigenvalues --- 0.02602 0.02937 0.03173 0.03239 0.03438 Eigenvalues --- 0.03584 0.03990 0.04818 0.05142 0.05727 Eigenvalues --- 0.06232 0.06701 0.07163 0.07414 0.07582 Eigenvalues --- 0.09455 0.09737 0.09798 0.10418 0.12325 Eigenvalues --- 0.13354 0.14332 0.14841 0.15537 0.18259 Eigenvalues --- 0.24639 0.25076 0.25492 0.25541 0.25567 Eigenvalues --- 0.26679 0.26777 0.27122 0.27512 0.27696 Eigenvalues --- 0.28412 0.32651 0.34829 0.36804 0.37976 Eigenvalues --- 0.40633 0.43510 0.47003 0.56020 Eigenvectors required to have negative eigenvalues: D18 D27 D26 D17 D44 1 -0.30700 0.29784 0.26520 -0.25546 0.24927 D16 D38 D5 D25 D24 1 -0.22232 -0.21810 0.18940 0.17081 0.16831 RFO step: Lambda0=1.358229783D-07 Lambda=-8.32086211D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00343550 RMS(Int)= 0.00000563 Iteration 2 RMS(Cart)= 0.00000722 RMS(Int)= 0.00000156 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000156 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84811 0.00002 0.00000 0.00011 0.00011 2.84822 R2 2.09849 0.00000 0.00000 0.00009 0.00009 2.09858 R3 2.09203 0.00000 0.00000 -0.00002 -0.00002 2.09201 R4 2.88522 0.00000 0.00000 0.00024 0.00024 2.88546 R5 2.66097 0.00005 0.00000 -0.00006 -0.00006 2.66091 R6 2.07785 -0.00002 0.00000 -0.00026 -0.00026 2.07759 R7 2.73614 0.00004 0.00000 0.00012 0.00012 2.73626 R8 2.07666 0.00000 0.00000 0.00018 0.00018 2.07683 R9 2.83917 -0.00001 0.00000 -0.00037 -0.00037 2.83880 R10 2.68268 -0.00015 0.00000 -0.00008 -0.00008 2.68260 R11 2.03535 -0.00003 0.00000 -0.00020 -0.00020 2.03516 R12 4.48529 -0.00005 0.00000 -0.00177 -0.00177 4.48352 R13 2.60456 -0.00002 0.00000 -0.00013 -0.00013 2.60443 R14 2.04408 -0.00001 0.00000 0.00005 0.00005 2.04414 R15 4.68711 -0.00001 0.00000 0.00226 0.00226 4.68937 R16 2.04676 0.00000 0.00000 -0.00002 -0.00002 2.04674 R17 4.98897 0.00000 0.00000 0.00081 0.00081 4.98978 R18 2.09435 0.00000 0.00000 -0.00006 -0.00006 2.09428 R19 2.08094 0.00000 0.00000 0.00012 0.00012 2.08106 R20 2.88728 -0.00003 0.00000 -0.00006 -0.00006 2.88723 R21 2.09146 0.00000 0.00000 0.00005 0.00005 2.09152 R22 2.09704 0.00000 0.00000 0.00006 0.00006 2.09710 A1 1.87984 -0.00001 0.00000 -0.00028 -0.00028 1.87956 A2 1.91848 -0.00001 0.00000 -0.00019 -0.00019 1.91828 A3 1.97789 0.00002 0.00000 0.00111 0.00111 1.97900 A4 1.85643 0.00000 0.00000 -0.00009 -0.00009 1.85634 A5 1.91627 0.00000 0.00000 -0.00045 -0.00045 1.91582 A6 1.91083 -0.00001 0.00000 -0.00017 -0.00017 1.91066 A7 2.15615 -0.00001 0.00000 -0.00058 -0.00058 2.15557 A8 1.92201 0.00000 0.00000 0.00038 0.00038 1.92239 A9 2.04945 0.00001 0.00000 0.00069 0.00069 2.05014 A10 2.01188 0.00000 0.00000 -0.00045 -0.00045 2.01144 A11 2.09608 0.00004 0.00000 0.00156 0.00156 2.09763 A12 1.89956 -0.00004 0.00000 -0.00023 -0.00023 1.89933 A13 2.04845 0.00000 0.00000 -0.00083 -0.00083 2.04761 A14 2.12571 0.00002 0.00000 0.00076 0.00077 2.12648 A15 1.33069 -0.00005 0.00000 0.00078 0.00078 1.33147 A16 2.10725 -0.00002 0.00000 0.00012 0.00012 2.10737 A17 1.84947 0.00000 0.00000 -0.00117 -0.00117 1.84830 A18 2.07922 -0.00002 0.00000 0.00054 0.00054 2.07976 A19 2.08178 0.00003 0.00000 0.00040 0.00040 2.08218 A20 1.15316 0.00000 0.00000 -0.00079 -0.00079 1.15238 A21 2.11957 -0.00001 0.00000 -0.00100 -0.00100 2.11856 A22 2.09197 -0.00001 0.00000 0.00094 0.00094 2.09291 A23 2.03594 0.00000 0.00000 -0.00004 -0.00004 2.03590 A24 2.10238 0.00000 0.00000 0.00009 0.00009 2.10247 A25 2.13265 0.00001 0.00000 0.00005 0.00005 2.13270 A26 2.32596 0.00001 0.00000 0.00087 0.00087 2.32682 A27 1.91920 0.00002 0.00000 0.00021 0.00021 1.91941 A28 1.94815 0.00002 0.00000 -0.00048 -0.00048 1.94767 A29 1.85602 -0.00006 0.00000 0.00066 0.00066 1.85668 A30 1.86963 -0.00001 0.00000 -0.00011 -0.00011 1.86952 A31 1.91642 0.00002 0.00000 0.00014 0.00014 1.91656 A32 1.95493 0.00001 0.00000 -0.00040 -0.00040 1.95453 A33 1.94328 -0.00002 0.00000 0.00013 0.00012 1.94340 A34 1.92510 0.00001 0.00000 0.00009 0.00009 1.92519 A35 1.90334 0.00000 0.00000 0.00000 0.00000 1.90334 A36 1.92123 0.00000 0.00000 -0.00019 -0.00019 1.92104 A37 1.91492 0.00001 0.00000 0.00007 0.00007 1.91499 A38 1.85376 0.00000 0.00000 -0.00010 -0.00011 1.85365 A39 1.02467 -0.00003 0.00000 -0.00015 -0.00015 1.02451 D1 -0.85187 0.00001 0.00000 0.00589 0.00589 -0.84599 D2 1.70051 0.00000 0.00000 0.00698 0.00699 1.70749 D3 -2.86750 0.00002 0.00000 0.00625 0.00625 -2.86126 D4 -0.31512 0.00001 0.00000 0.00735 0.00735 -0.30777 D5 1.27138 0.00002 0.00000 0.00583 0.00583 1.27721 D6 -2.45942 0.00001 0.00000 0.00693 0.00693 -2.45249 D7 -1.26332 0.00000 0.00000 -0.00588 -0.00588 -1.26920 D8 2.94740 -0.00001 0.00000 -0.00558 -0.00558 2.94182 D9 0.81054 0.00000 0.00000 -0.00523 -0.00523 0.80532 D10 0.83941 0.00000 0.00000 -0.00582 -0.00582 0.83359 D11 -1.23306 -0.00001 0.00000 -0.00551 -0.00551 -1.23857 D12 2.91328 0.00000 0.00000 -0.00516 -0.00516 2.90811 D13 2.87135 0.00000 0.00000 -0.00629 -0.00628 2.86506 D14 0.79888 -0.00001 0.00000 -0.00598 -0.00598 0.79290 D15 -1.33797 0.00000 0.00000 -0.00563 -0.00563 -1.34360 D16 -1.28261 -0.00002 0.00000 0.00201 0.00201 -1.28059 D17 1.92255 -0.00002 0.00000 0.00111 0.00111 1.92365 D18 -2.60739 -0.00005 0.00000 0.00007 0.00008 -2.60732 D19 2.48738 0.00000 0.00000 0.00098 0.00098 2.48836 D20 -0.59065 0.00000 0.00000 0.00007 0.00007 -0.59058 D21 1.16260 -0.00003 0.00000 -0.00096 -0.00096 1.16163 D22 -2.35802 0.00002 0.00000 0.00202 0.00202 -2.35600 D23 0.70707 0.00003 0.00000 0.00098 0.00098 0.70805 D24 -1.24889 0.00004 0.00000 0.00032 0.00032 -1.24857 D25 1.59797 0.00003 0.00000 0.00110 0.00109 1.59906 D26 -1.62013 0.00004 0.00000 0.00006 0.00006 -1.62008 D27 2.70710 0.00005 0.00000 -0.00060 -0.00060 2.70649 D28 -0.98742 -0.00001 0.00000 0.00364 0.00364 -0.98378 D29 -3.12572 0.00000 0.00000 0.00374 0.00374 -3.12198 D30 1.12806 0.00000 0.00000 0.00382 0.00382 1.13187 D31 2.92247 -0.00001 0.00000 0.00293 0.00293 2.92540 D32 0.78417 0.00000 0.00000 0.00302 0.00302 0.78720 D33 -1.24523 0.00000 0.00000 0.00310 0.00310 -1.24214 D34 -0.47352 0.00001 0.00000 -0.00175 -0.00175 -0.47527 D35 2.83173 0.00002 0.00000 -0.00237 -0.00237 2.82936 D36 2.60522 0.00001 0.00000 -0.00083 -0.00083 2.60439 D37 -0.37271 0.00002 0.00000 -0.00145 -0.00145 -0.37416 D38 1.67848 -0.00001 0.00000 -0.00121 -0.00121 1.67727 D39 -2.51705 0.00000 0.00000 -0.00012 -0.00012 -2.51718 D40 0.24121 0.00004 0.00000 -0.00098 -0.00098 0.24023 D41 -3.06712 0.00002 0.00000 -0.00034 -0.00034 -3.06747 D42 -2.82216 0.00003 0.00000 0.00001 0.00001 -2.82215 D43 0.15270 0.00001 0.00000 0.00065 0.00065 0.15334 D44 -1.79418 0.00001 0.00000 -0.00152 -0.00152 -1.79570 D45 2.54761 -0.00003 0.00000 -0.00140 -0.00140 2.54621 D46 -0.96459 0.00001 0.00000 0.00035 0.00035 -0.96424 D47 1.17594 0.00001 0.00000 0.00041 0.00041 1.17635 D48 -3.07329 0.00001 0.00000 0.00021 0.00022 -3.07307 D49 1.11110 0.00001 0.00000 0.00105 0.00105 1.11215 D50 -3.03156 0.00000 0.00000 0.00112 0.00111 -3.03045 D51 -0.99760 0.00001 0.00000 0.00092 0.00092 -0.99668 D52 -3.09715 0.00001 0.00000 0.00075 0.00075 -3.09640 D53 -0.95663 0.00001 0.00000 0.00081 0.00081 -0.95582 D54 1.07733 0.00001 0.00000 0.00061 0.00062 1.07795 Item Value Threshold Converged? Maximum Force 0.000147 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.012652 0.001800 NO RMS Displacement 0.003436 0.001200 NO Predicted change in Energy=-3.482645D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.320335 -1.228388 0.039616 2 6 0 -0.081660 -1.178052 0.590584 3 6 0 -0.133241 1.142226 0.597140 4 6 0 -1.235587 -1.228121 -0.214818 5 6 0 -1.117322 1.136838 -0.465010 6 6 0 -1.553846 -0.068953 -0.969947 7 1 0 1.371015 -2.075023 -0.677252 8 1 0 -0.341853 1.833176 1.425932 9 1 0 -1.546232 2.073787 -0.794045 10 1 0 2.035993 -1.463434 0.850872 11 1 0 -0.122892 -1.680910 1.567388 12 1 0 -1.888625 -2.084485 -0.219199 13 1 0 -2.236673 -0.130205 -1.808446 14 6 0 1.745123 0.063040 -0.655542 15 1 0 1.222611 0.158964 -1.628162 16 1 0 2.826039 0.073430 -0.865921 17 6 0 1.331412 1.206490 0.269501 18 1 0 1.934040 1.181229 1.197493 19 1 0 1.551592 2.179602 -0.216395 20 3 0 -1.902841 0.088632 1.642617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507212 0.000000 3 C 2.836111 2.320861 0.000000 4 C 2.568555 1.408094 2.737332 0.000000 5 C 3.433819 2.746924 1.447966 2.381095 0.000000 6 C 3.259513 2.415096 2.437383 1.419569 1.378205 7 H 1.110522 2.126553 3.773268 2.779471 4.068528 8 H 3.749389 3.135762 1.099012 3.586413 2.159144 9 H 4.451579 3.825784 2.190831 3.366689 1.081712 10 H 1.107045 2.152590 3.399915 3.448811 4.293758 11 H 2.149830 1.099415 2.985229 2.149271 3.613757 12 H 3.331263 2.177727 3.762904 1.076958 3.321484 13 H 4.156157 3.390783 3.439527 2.178816 2.159436 14 C 1.526917 2.535799 2.502420 3.278104 3.063158 15 H 2.171584 2.900270 2.785158 3.156625 2.790062 16 H 2.186749 3.484584 3.469900 4.314484 4.103859 17 C 2.445732 2.790324 1.502227 3.570907 2.557470 18 H 2.742912 3.161896 2.153044 4.224467 3.475154 19 H 3.425407 3.820022 2.139310 4.402379 2.876154 20 Li 3.833147 2.455191 2.309669 2.372579 2.481506 6 7 8 9 10 6 C 0.000000 7 H 3.558763 0.000000 8 H 3.290480 4.757239 0.000000 9 H 2.149962 5.073124 2.537069 0.000000 10 H 4.259918 1.775217 4.105178 5.296227 0.000000 11 H 3.329280 2.724975 3.523742 4.658327 2.285055 12 H 2.176710 3.291680 4.521839 4.211758 4.115019 13 H 1.083090 4.251744 4.231596 2.522558 5.206260 14 C 3.316545 2.170655 3.438225 3.859444 2.164257 15 H 2.862500 2.432478 3.818118 3.468254 3.072356 16 H 4.383433 2.601642 4.287755 4.808674 2.435878 17 C 3.389351 3.415588 2.128353 3.188129 2.821865 18 H 4.292563 3.799321 2.378426 4.107941 2.669229 19 H 3.907376 4.283320 2.530293 3.152997 3.826933 20 Li 2.640478 4.558654 2.350972 3.163120 4.306992 11 12 13 14 15 11 H 0.000000 12 H 2.544126 0.000000 13 H 4.274226 2.542844 0.000000 14 C 3.387073 4.243393 4.149847 0.000000 15 H 3.925182 4.086322 3.476027 1.108246 0.000000 16 H 4.206530 5.225218 5.153724 1.101247 1.777444 17 C 3.483762 4.630117 4.340028 1.527855 2.170316 18 H 3.543957 5.223473 5.305692 2.172504 3.087957 19 H 4.570485 5.478826 4.713892 2.170285 2.486823 20 Li 2.511007 2.861642 3.474070 4.311593 4.524532 16 17 18 19 20 16 H 0.000000 17 C 2.192469 0.000000 18 H 2.506104 1.106783 0.000000 19 H 2.545989 1.109738 1.772596 0.000000 20 Li 5.353064 3.687200 4.014170 4.445356 0.000000 Stoichiometry C8H11Li Framework group C1[X(C8H11Li)] Deg. of freedom 54 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 -1.214796 1.313006 0.022237 2 6 0 0.160269 1.155454 0.618947 3 6 0 0.038199 -1.162181 0.611288 4 6 0 1.341058 1.122517 -0.147460 5 6 0 1.054981 -1.225838 -0.417648 6 6 0 1.597003 -0.053914 -0.899576 7 1 0 -1.178059 2.164181 -0.690091 8 1 0 0.166737 -1.870421 1.441771 9 1 0 1.423517 -2.190820 -0.738726 10 1 0 -1.937693 1.597422 0.810954 11 1 0 0.206172 1.649546 1.600007 12 1 0 2.055998 1.927604 -0.124349 13 1 0 2.310217 -0.040290 -1.714575 14 6 0 -1.711292 0.060048 -0.695443 15 1 0 -1.165095 -0.070474 -1.650872 16 1 0 -2.782305 0.131522 -0.941549 17 6 0 -1.415357 -1.115192 0.234919 18 1 0 -2.045181 -1.048941 1.142609 19 1 0 -1.691176 -2.066960 -0.264663 20 3 0 1.845492 -0.248587 1.721965 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6384563 1.9273747 1.5368801 Standard basis: VSTO-6G (5D, 7F) There are 47 symmetry adapted cartesian basis functions of A symmetry. There are 47 symmetry adapted basis functions of A symmetry. 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 221.2827420217 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= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Further Work\reactants_Li_TS_freezebond_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000312 -0.000089 0.000948 Ang= -0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903779. 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) = 0.108619007642 A.U. after 14 cycles NFock= 13 Conv=0.33D-08 -V/T= 1.0039 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 0.000007710 -0.000002017 -0.000020968 2 6 -0.000008574 0.000040035 -0.000008601 3 6 -0.000096199 -0.000090554 0.000025258 4 6 0.000024197 0.000002348 0.000043186 5 6 0.000022768 0.000045137 -0.000003740 6 6 0.000022298 -0.000009860 -0.000008061 7 1 0.000005454 0.000004087 0.000000420 8 1 0.000002750 -0.000006772 -0.000013988 9 1 0.000032621 0.000030461 0.000011217 10 1 -0.000004470 0.000002641 0.000003987 11 1 -0.000006565 0.000004799 0.000008619 12 1 0.000015623 -0.000021709 -0.000015924 13 1 -0.000021130 0.000005340 0.000015293 14 6 -0.000006569 -0.000015272 0.000013746 15 1 -0.000009993 0.000001058 0.000010978 16 1 -0.000002839 -0.000005936 -0.000004159 17 6 0.000013347 0.000009843 -0.000021989 18 1 -0.000002341 0.000011129 0.000001581 19 1 -0.000006238 -0.000008882 -0.000012478 20 3 0.000018150 0.000004124 -0.000024376 ------------------------------------------------------------------- Cartesian Forces: Max 0.000096199 RMS 0.000023508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000065482 RMS 0.000015670 Search for a saddle point. Step number 21 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 14 15 16 17 18 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 --- -0.07593 0.00051 0.00484 0.00729 0.01218 Eigenvalues --- 0.01484 0.01522 0.01850 0.01933 0.02448 Eigenvalues --- 0.02614 0.02933 0.03182 0.03234 0.03436 Eigenvalues --- 0.03583 0.03962 0.04823 0.05140 0.05744 Eigenvalues --- 0.06231 0.06700 0.07163 0.07414 0.07578 Eigenvalues --- 0.09455 0.09745 0.09797 0.10415 0.12339 Eigenvalues --- 0.13385 0.14337 0.14834 0.15511 0.18317 Eigenvalues --- 0.24637 0.25075 0.25492 0.25541 0.25567 Eigenvalues --- 0.26681 0.26776 0.27134 0.27511 0.27696 Eigenvalues --- 0.28412 0.32651 0.34829 0.36796 0.37970 Eigenvalues --- 0.40633 0.43521 0.46983 0.56053 Eigenvectors required to have negative eigenvalues: D18 D27 D26 D17 D44 1 -0.31059 0.29651 0.26554 -0.25149 0.24651 D16 D38 D5 D24 D25 1 -0.22117 -0.21825 0.19662 0.17085 0.17084 RFO step: Lambda0=5.709479767D-08 Lambda=-5.35220699D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00275305 RMS(Int)= 0.00000338 Iteration 2 RMS(Cart)= 0.00000439 RMS(Int)= 0.00000096 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000096 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84822 -0.00001 0.00000 -0.00014 -0.00014 2.84808 R2 2.09858 0.00000 0.00000 -0.00003 -0.00003 2.09855 R3 2.09201 0.00000 0.00000 0.00002 0.00002 2.09203 R4 2.88546 -0.00004 0.00000 -0.00013 -0.00013 2.88533 R5 2.66091 -0.00003 0.00000 0.00017 0.00017 2.66108 R6 2.07759 0.00001 0.00000 0.00014 0.00014 2.07773 R7 2.73626 -0.00007 0.00000 -0.00039 -0.00039 2.73587 R8 2.07683 -0.00002 0.00000 -0.00010 -0.00010 2.07674 R9 2.83880 0.00001 0.00000 0.00019 0.00019 2.83898 R10 2.68260 0.00001 0.00000 -0.00031 -0.00031 2.68229 R11 2.03516 0.00001 0.00000 0.00015 0.00015 2.03531 R12 4.48352 -0.00002 0.00000 0.00136 0.00136 4.48488 R13 2.60443 0.00001 0.00000 0.00027 0.00027 2.60470 R14 2.04414 0.00001 0.00000 -0.00002 -0.00002 2.04411 R15 4.68937 -0.00002 0.00000 -0.00188 -0.00188 4.68749 R16 2.04674 0.00000 0.00000 0.00004 0.00004 2.04679 R17 4.98978 0.00000 0.00000 -0.00055 -0.00055 4.98923 R18 2.09428 0.00000 0.00000 0.00004 0.00004 2.09432 R19 2.08106 0.00000 0.00000 -0.00006 -0.00006 2.08100 R20 2.88723 -0.00002 0.00000 0.00001 0.00001 2.88723 R21 2.09152 0.00000 0.00000 -0.00003 -0.00003 2.09149 R22 2.09710 0.00000 0.00000 -0.00001 -0.00001 2.09709 A1 1.87956 0.00001 0.00000 0.00013 0.00013 1.87970 A2 1.91828 0.00000 0.00000 0.00011 0.00011 1.91840 A3 1.97900 -0.00001 0.00000 -0.00054 -0.00055 1.97845 A4 1.85634 0.00000 0.00000 0.00003 0.00003 1.85637 A5 1.91582 0.00000 0.00000 0.00021 0.00021 1.91603 A6 1.91066 0.00001 0.00000 0.00010 0.00010 1.91076 A7 2.15557 -0.00004 0.00000 0.00032 0.00032 2.15589 A8 1.92239 0.00002 0.00000 -0.00029 -0.00029 1.92210 A9 2.05014 0.00001 0.00000 -0.00048 -0.00048 2.04965 A10 2.01144 0.00001 0.00000 0.00039 0.00039 2.01183 A11 2.09763 -0.00006 0.00000 -0.00059 -0.00059 2.09704 A12 1.89933 0.00002 0.00000 0.00015 0.00015 1.89947 A13 2.04761 -0.00001 0.00000 0.00078 0.00078 2.04839 A14 2.12648 0.00000 0.00000 -0.00061 -0.00061 2.12587 A15 1.33147 -0.00001 0.00000 -0.00116 -0.00116 1.33030 A16 2.10737 0.00001 0.00000 -0.00020 -0.00020 2.10718 A17 1.84830 0.00001 0.00000 0.00158 0.00158 1.84989 A18 2.07976 -0.00003 0.00000 -0.00028 -0.00028 2.07948 A19 2.08218 -0.00001 0.00000 -0.00003 -0.00003 2.08215 A20 1.15238 -0.00004 0.00000 0.00076 0.00076 1.15314 A21 2.11856 0.00003 0.00000 0.00032 0.00032 2.11889 A22 2.09291 0.00001 0.00000 -0.00128 -0.00128 2.09163 A23 2.03590 -0.00001 0.00000 0.00020 0.00020 2.03610 A24 2.10247 0.00001 0.00000 -0.00006 -0.00006 2.10241 A25 2.13270 0.00000 0.00000 -0.00025 -0.00025 2.13245 A26 2.32682 0.00001 0.00000 -0.00057 -0.00057 2.32626 A27 1.91941 0.00001 0.00000 -0.00009 -0.00009 1.91932 A28 1.94767 0.00000 0.00000 0.00024 0.00024 1.94791 A29 1.85668 -0.00001 0.00000 -0.00036 -0.00037 1.85631 A30 1.86952 0.00000 0.00000 0.00008 0.00008 1.86960 A31 1.91656 0.00000 0.00000 -0.00008 -0.00008 1.91648 A32 1.95453 0.00001 0.00000 0.00020 0.00020 1.95473 A33 1.94340 0.00001 0.00000 0.00003 0.00003 1.94342 A34 1.92519 0.00000 0.00000 0.00002 0.00002 1.92521 A35 1.90334 -0.00001 0.00000 -0.00018 -0.00018 1.90316 A36 1.92104 0.00000 0.00000 0.00010 0.00010 1.92114 A37 1.91499 0.00000 0.00000 -0.00002 -0.00002 1.91497 A38 1.85365 0.00000 0.00000 0.00006 0.00006 1.85371 A39 1.02451 0.00001 0.00000 0.00015 0.00015 1.02466 D1 -0.84599 0.00001 0.00000 -0.00463 -0.00463 -0.85062 D2 1.70749 0.00000 0.00000 -0.00559 -0.00559 1.70191 D3 -2.86126 0.00000 0.00000 -0.00479 -0.00479 -2.86605 D4 -0.30777 -0.00001 0.00000 -0.00575 -0.00575 -0.31353 D5 1.27721 0.00000 0.00000 -0.00462 -0.00462 1.27260 D6 -2.45249 0.00000 0.00000 -0.00558 -0.00557 -2.45806 D7 -1.26920 0.00001 0.00000 0.00415 0.00415 -1.26506 D8 2.94182 0.00000 0.00000 0.00395 0.00395 2.94577 D9 0.80532 0.00000 0.00000 0.00379 0.00379 0.80911 D10 0.83359 0.00000 0.00000 0.00410 0.00410 0.83769 D11 -1.23857 0.00000 0.00000 0.00390 0.00390 -1.23467 D12 2.90811 0.00000 0.00000 0.00375 0.00374 2.91186 D13 2.86506 0.00001 0.00000 0.00431 0.00431 2.86938 D14 0.79290 0.00000 0.00000 0.00411 0.00411 0.79702 D15 -1.34360 0.00000 0.00000 0.00396 0.00396 -1.33964 D16 -1.28059 -0.00001 0.00000 -0.00175 -0.00175 -1.28234 D17 1.92365 -0.00002 0.00000 -0.00126 -0.00126 1.92239 D18 -2.60732 -0.00001 0.00000 0.00001 0.00002 -2.60730 D19 2.48836 0.00000 0.00000 -0.00081 -0.00081 2.48755 D20 -0.59058 -0.00001 0.00000 -0.00032 -0.00032 -0.59090 D21 1.16163 0.00000 0.00000 0.00095 0.00095 1.16259 D22 -2.35600 0.00000 0.00000 -0.00153 -0.00153 -2.35753 D23 0.70805 -0.00001 0.00000 -0.00129 -0.00129 0.70676 D24 -1.24857 -0.00001 0.00000 -0.00012 -0.00012 -1.24869 D25 1.59906 0.00002 0.00000 -0.00155 -0.00155 1.59751 D26 -1.62008 0.00001 0.00000 -0.00131 -0.00131 -1.62139 D27 2.70649 0.00002 0.00000 -0.00014 -0.00014 2.70635 D28 -0.98378 -0.00003 0.00000 -0.00279 -0.00279 -0.98657 D29 -3.12198 -0.00003 0.00000 -0.00295 -0.00295 -3.12493 D30 1.13187 -0.00003 0.00000 -0.00292 -0.00292 1.12895 D31 2.92540 0.00000 0.00000 -0.00294 -0.00294 2.92246 D32 0.78720 0.00000 0.00000 -0.00310 -0.00310 0.78410 D33 -1.24214 0.00000 0.00000 -0.00307 -0.00307 -1.24521 D34 -0.47527 -0.00001 0.00000 0.00161 0.00162 -0.47366 D35 2.82936 0.00000 0.00000 0.00235 0.00235 2.83171 D36 2.60439 0.00000 0.00000 0.00112 0.00112 2.60551 D37 -0.37416 0.00001 0.00000 0.00186 0.00186 -0.37231 D38 1.67727 0.00000 0.00000 0.00137 0.00136 1.67864 D39 -2.51718 -0.00001 0.00000 0.00032 0.00032 -2.51686 D40 0.24023 -0.00002 0.00000 0.00124 0.00124 0.24146 D41 -3.06747 -0.00003 0.00000 0.00050 0.00050 -3.06696 D42 -2.82215 0.00000 0.00000 0.00101 0.00101 -2.82114 D43 0.15334 -0.00001 0.00000 0.00028 0.00028 0.15363 D44 -1.79570 0.00001 0.00000 0.00085 0.00085 -1.79485 D45 2.54621 0.00004 0.00000 0.00022 0.00023 2.54644 D46 -0.96424 -0.00001 0.00000 0.00000 0.00000 -0.96424 D47 1.17635 -0.00001 0.00000 0.00011 0.00011 1.17646 D48 -3.07307 0.00000 0.00000 0.00023 0.00023 -3.07284 D49 1.11215 -0.00001 0.00000 -0.00036 -0.00036 1.11179 D50 -3.03045 0.00000 0.00000 -0.00025 -0.00025 -3.03070 D51 -0.99668 0.00000 0.00000 -0.00013 -0.00013 -0.99681 D52 -3.09640 0.00000 0.00000 -0.00018 -0.00018 -3.09658 D53 -0.95582 0.00000 0.00000 -0.00007 -0.00007 -0.95589 D54 1.07795 0.00000 0.00000 0.00005 0.00005 1.07799 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.009949 0.001800 NO RMS Displacement 0.002753 0.001200 NO Predicted change in Energy=-2.390464D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.321037 -1.228342 0.042134 2 6 0 -0.082021 -1.178516 0.590236 3 6 0 -0.132818 1.142087 0.597743 4 6 0 -1.234619 -1.227509 -0.217287 5 6 0 -1.117827 1.138094 -0.463268 6 6 0 -1.553488 -0.067308 -0.970261 7 1 0 1.374577 -2.077096 -0.671987 8 1 0 -0.340131 1.831917 1.427726 9 1 0 -1.547808 2.075377 -0.789901 10 1 0 2.035629 -1.459527 0.855448 11 1 0 -0.125217 -1.683464 1.565958 12 1 0 -1.886794 -2.084617 -0.224223 13 1 0 -2.236750 -0.127400 -1.808519 14 6 0 1.744342 0.061858 -0.656054 15 1 0 1.220023 0.155873 -1.627911 16 1 0 2.824859 0.072385 -0.868305 17 6 0 1.331412 1.206545 0.267813 18 1 0 1.935428 1.183191 1.194933 19 1 0 1.550183 2.178990 -0.220035 20 3 0 -1.902631 0.087303 1.642168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507139 0.000000 3 C 2.835723 2.321171 0.000000 4 C 2.568788 1.408181 2.737375 0.000000 5 C 3.435623 2.747626 1.447758 2.381223 0.000000 6 C 3.261262 2.415605 2.437124 1.419406 1.378345 7 H 1.110504 2.126577 3.774598 2.781448 4.073462 8 H 3.747603 3.135398 1.098962 3.586957 2.159180 9 H 4.453887 3.826373 2.190613 3.366754 1.081699 10 H 1.107054 2.152614 3.396611 3.449509 4.293126 11 H 2.149610 1.099487 2.986843 2.149100 3.614446 12 H 3.330815 2.177514 3.763466 1.077040 3.321795 13 H 4.158706 3.391420 3.439218 2.178652 2.159436 14 C 1.526850 2.535226 2.502525 3.275545 3.063897 15 H 2.171475 2.897601 2.785019 3.151011 2.790465 16 H 2.186840 3.484544 3.470074 4.311949 4.104213 17 C 2.445345 2.791105 1.502325 3.569938 2.556940 18 H 2.742610 3.164399 2.153130 4.225522 3.474771 19 H 3.425077 3.820141 2.139257 4.399927 2.874179 20 Li 3.831848 2.454277 2.309898 2.373297 2.480512 6 7 8 9 10 6 C 0.000000 7 H 3.563956 0.000000 8 H 3.290840 4.757037 0.000000 9 H 2.150270 5.079102 2.536853 0.000000 10 H 4.260663 1.775229 4.099432 5.295634 0.000000 11 H 3.329313 2.722632 3.524656 4.658618 2.285657 12 H 2.176511 3.291973 4.523310 4.211942 4.116045 13 H 1.083114 4.258486 4.231946 2.522786 5.208119 14 C 3.315282 2.170739 3.438063 3.861402 2.164278 15 H 2.859139 2.433892 3.818393 3.470972 3.072751 16 H 4.381761 2.600409 4.287759 4.810233 2.437408 17 C 3.387946 3.415756 2.128508 3.188031 2.819428 18 H 4.292359 3.798607 2.377648 4.107128 2.666317 19 H 3.904032 4.283616 2.531573 3.151671 3.825065 20 Li 2.640187 4.558511 2.351822 3.161217 4.303661 11 12 13 14 15 11 H 0.000000 12 H 2.543388 0.000000 13 H 4.273991 2.542275 0.000000 14 C 3.388029 4.240163 4.148866 0.000000 15 H 3.923471 4.079515 3.473059 1.108267 0.000000 16 H 4.208513 5.221797 5.152067 1.101216 1.777490 17 C 3.486990 4.629330 4.338473 1.527858 2.170274 18 H 3.549877 5.225127 5.305227 2.172568 3.087982 19 H 4.573323 5.476419 4.709944 2.170266 2.486790 20 Li 2.510104 2.863721 3.473466 4.310787 4.522066 16 17 18 19 20 16 H 0.000000 17 C 2.192594 0.000000 18 H 2.506377 1.106766 0.000000 19 H 2.546142 1.109732 1.772615 0.000000 20 Li 5.352743 3.687898 4.016427 4.445770 0.000000 Stoichiometry C8H11Li Framework group C1[X(C8H11Li)] Deg. of freedom 54 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 -1.217469 1.311295 0.023963 2 6 0 0.158851 1.156452 0.618299 3 6 0 0.039401 -1.161636 0.612363 4 6 0 1.338576 1.124032 -0.149928 5 6 0 1.057357 -1.225612 -0.415098 6 6 0 1.596950 -0.053372 -0.899380 7 1 0 -1.184585 2.164580 -0.685997 8 1 0 0.167504 -1.868177 1.444292 9 1 0 1.428386 -2.190581 -0.733289 10 1 0 -1.940306 1.590979 0.814439 11 1 0 0.205882 1.652908 1.598191 12 1 0 2.051589 1.931007 -0.129481 13 1 0 2.310718 -0.040167 -1.713932 14 6 0 -1.710220 0.058468 -0.696378 15 1 0 -1.161640 -0.069815 -1.650767 16 1 0 -2.780817 0.128098 -0.944675 17 6 0 -1.413630 -1.117165 0.233284 18 1 0 -2.045306 -1.053323 1.139838 19 1 0 -1.686366 -2.068954 -0.267933 20 3 0 1.845347 -0.243774 1.722191 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6380375 1.9278953 1.5369909 Standard basis: VSTO-6G (5D, 7F) There are 47 symmetry adapted cartesian basis functions of A symmetry. There are 47 symmetry adapted basis functions of A symmetry. 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 221.2855392635 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= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Further Work\reactants_Li_TS_freezebond_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000254 0.000111 -0.000695 Ang= 0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903779. 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) = 0.108618770530 A.U. after 14 cycles NFock= 13 Conv=0.36D-08 -V/T= 1.0039 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 0.000001842 -0.000000527 -0.000003548 2 6 -0.000001194 0.000016032 0.000006146 3 6 -0.000011547 -0.000029709 0.000001697 4 6 -0.000006927 0.000009628 0.000003911 5 6 -0.000004436 0.000018595 0.000003101 6 6 0.000009013 -0.000020181 0.000005473 7 1 -0.000003203 0.000002800 -0.000002622 8 1 -0.000002616 -0.000007209 0.000001312 9 1 0.000010438 0.000007830 -0.000002789 10 1 0.000001159 -0.000003685 -0.000002427 11 1 -0.000001382 0.000008890 0.000003279 12 1 0.000007398 -0.000004367 -0.000010572 13 1 -0.000005874 0.000001701 0.000005443 14 6 -0.000003189 -0.000004904 0.000002755 15 1 0.000003790 0.000000645 -0.000000972 16 1 0.000000930 -0.000002267 0.000005273 17 6 0.000003520 0.000005144 -0.000004284 18 1 0.000002290 0.000006383 -0.000000832 19 1 -0.000004728 -0.000002596 -0.000005365 20 3 0.000004717 -0.000002203 -0.000004978 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029709 RMS 0.000007432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013516 RMS 0.000004522 Search for a saddle point. Step number 22 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 14 15 16 17 18 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 --- -0.07730 0.00075 0.00391 0.00636 0.01238 Eigenvalues --- 0.01491 0.01553 0.01851 0.01943 0.02460 Eigenvalues --- 0.02635 0.02931 0.03204 0.03233 0.03433 Eigenvalues --- 0.03583 0.03926 0.04830 0.05171 0.05756 Eigenvalues --- 0.06227 0.06699 0.07163 0.07414 0.07585 Eigenvalues --- 0.09456 0.09751 0.09792 0.10411 0.12372 Eigenvalues --- 0.13416 0.14333 0.14820 0.15577 0.18315 Eigenvalues --- 0.24639 0.25075 0.25492 0.25542 0.25567 Eigenvalues --- 0.26683 0.26776 0.27125 0.27511 0.27697 Eigenvalues --- 0.28418 0.32651 0.34835 0.36794 0.37961 Eigenvalues --- 0.40623 0.43520 0.46982 0.56063 Eigenvectors required to have negative eigenvalues: D18 D27 D17 D26 D44 1 -0.31845 0.28844 -0.26216 0.25059 0.24650 D16 D38 D5 D24 A29 1 -0.22926 -0.21727 0.19451 0.17537 -0.16588 RFO step: Lambda0=1.135165827D-08 Lambda=-4.68854145D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00034367 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84808 0.00000 0.00000 -0.00005 -0.00005 2.84803 R2 2.09855 0.00000 0.00000 0.00003 0.00003 2.09858 R3 2.09203 0.00000 0.00000 0.00000 0.00000 2.09203 R4 2.88533 -0.00001 0.00000 -0.00003 -0.00003 2.88529 R5 2.66108 0.00000 0.00000 -0.00011 -0.00011 2.66097 R6 2.07773 0.00000 0.00000 0.00001 0.00001 2.07773 R7 2.73587 -0.00001 0.00000 -0.00002 -0.00002 2.73584 R8 2.07674 0.00000 0.00000 0.00000 0.00000 2.07674 R9 2.83898 0.00001 0.00000 0.00000 0.00000 2.83898 R10 2.68229 -0.00001 0.00000 0.00001 0.00001 2.68229 R11 2.03531 0.00000 0.00000 0.00002 0.00002 2.03533 R12 4.48488 -0.00001 0.00000 0.00017 0.00017 4.48505 R13 2.60470 0.00001 0.00000 -0.00003 -0.00003 2.60466 R14 2.04411 0.00000 0.00000 0.00002 0.00002 2.04414 R15 4.68749 0.00000 0.00000 0.00024 0.00024 4.68773 R16 2.04679 0.00000 0.00000 0.00001 0.00001 2.04680 R17 4.98923 0.00000 0.00000 0.00043 0.00043 4.98966 R18 2.09432 0.00000 0.00000 -0.00001 -0.00001 2.09431 R19 2.08100 0.00000 0.00000 0.00003 0.00003 2.08103 R20 2.88723 0.00000 0.00000 -0.00001 -0.00001 2.88722 R21 2.09149 0.00000 0.00000 -0.00001 -0.00001 2.09147 R22 2.09709 0.00000 0.00000 0.00003 0.00003 2.09712 A1 1.87970 0.00000 0.00000 -0.00010 -0.00010 1.87960 A2 1.91840 0.00000 0.00000 0.00002 0.00002 1.91841 A3 1.97845 0.00000 0.00000 0.00017 0.00017 1.97862 A4 1.85637 0.00000 0.00000 -0.00001 -0.00001 1.85635 A5 1.91603 0.00000 0.00000 -0.00011 -0.00011 1.91592 A6 1.91076 0.00000 0.00000 0.00002 0.00002 1.91077 A7 2.15589 -0.00001 0.00000 0.00008 0.00008 2.15597 A8 1.92210 0.00000 0.00000 0.00002 0.00002 1.92212 A9 2.04965 0.00001 0.00000 0.00005 0.00005 2.04970 A10 2.01183 0.00000 0.00000 -0.00001 -0.00001 2.01181 A11 2.09704 -0.00001 0.00000 -0.00012 -0.00012 2.09692 A12 1.89947 0.00001 0.00000 -0.00005 -0.00005 1.89942 A13 2.04839 0.00000 0.00000 0.00010 0.00010 2.04849 A14 2.12587 0.00000 0.00000 -0.00001 -0.00001 2.12586 A15 1.33030 -0.00001 0.00000 -0.00023 -0.00023 1.33007 A16 2.10718 0.00000 0.00000 -0.00008 -0.00008 2.10709 A17 1.84989 0.00000 0.00000 0.00020 0.00020 1.85009 A18 2.07948 -0.00001 0.00000 -0.00002 -0.00002 2.07946 A19 2.08215 0.00000 0.00000 -0.00006 -0.00006 2.08209 A20 1.15314 -0.00001 0.00000 -0.00036 -0.00036 1.15278 A21 2.11889 0.00001 0.00000 0.00008 0.00008 2.11897 A22 2.09163 0.00000 0.00000 0.00023 0.00023 2.09185 A23 2.03610 0.00000 0.00000 0.00008 0.00008 2.03618 A24 2.10241 0.00000 0.00000 -0.00006 -0.00006 2.10235 A25 2.13245 0.00000 0.00000 -0.00005 -0.00005 2.13239 A26 2.32626 0.00000 0.00000 0.00004 0.00004 2.32630 A27 1.91932 0.00000 0.00000 0.00001 0.00001 1.91933 A28 1.94791 0.00000 0.00000 -0.00013 -0.00013 1.94778 A29 1.85631 -0.00001 0.00000 0.00025 0.00025 1.85656 A30 1.86960 0.00000 0.00000 0.00000 0.00000 1.86960 A31 1.91648 0.00000 0.00000 -0.00003 -0.00003 1.91645 A32 1.95473 0.00000 0.00000 -0.00010 -0.00010 1.95464 A33 1.94342 0.00000 0.00000 0.00016 0.00016 1.94358 A34 1.92521 0.00000 0.00000 0.00005 0.00005 1.92526 A35 1.90316 0.00000 0.00000 -0.00013 -0.00013 1.90303 A36 1.92114 0.00000 0.00000 0.00004 0.00004 1.92119 A37 1.91497 0.00000 0.00000 -0.00013 -0.00013 1.91484 A38 1.85371 0.00000 0.00000 0.00000 0.00000 1.85371 A39 1.02466 0.00000 0.00000 -0.00003 -0.00003 1.02463 D1 -0.85062 0.00000 0.00000 0.00010 0.00010 -0.85052 D2 1.70191 0.00000 0.00000 0.00036 0.00036 1.70227 D3 -2.86605 0.00000 0.00000 0.00016 0.00016 -2.86589 D4 -0.31353 0.00000 0.00000 0.00043 0.00043 -0.31310 D5 1.27260 0.00000 0.00000 0.00000 0.00000 1.27260 D6 -2.45806 0.00000 0.00000 0.00027 0.00027 -2.45780 D7 -1.26506 0.00000 0.00000 -0.00053 -0.00053 -1.26559 D8 2.94577 0.00000 0.00000 -0.00045 -0.00045 2.94532 D9 0.80911 0.00000 0.00000 -0.00041 -0.00041 0.80869 D10 0.83769 0.00000 0.00000 -0.00062 -0.00062 0.83707 D11 -1.23467 0.00000 0.00000 -0.00054 -0.00054 -1.23521 D12 2.91186 0.00000 0.00000 -0.00051 -0.00051 2.91135 D13 2.86938 0.00000 0.00000 -0.00068 -0.00068 2.86869 D14 0.79702 0.00000 0.00000 -0.00061 -0.00061 0.79641 D15 -1.33964 0.00000 0.00000 -0.00057 -0.00057 -1.34021 D16 -1.28234 -0.00001 0.00000 0.00021 0.00021 -1.28213 D17 1.92239 -0.00001 0.00000 0.00014 0.00014 1.92254 D18 -2.60730 -0.00001 0.00000 0.00024 0.00024 -2.60706 D19 2.48755 0.00000 0.00000 -0.00006 -0.00006 2.48748 D20 -0.59090 0.00000 0.00000 -0.00013 -0.00013 -0.59104 D21 1.16259 -0.00001 0.00000 -0.00003 -0.00003 1.16255 D22 -2.35753 0.00000 0.00000 -0.00013 -0.00013 -2.35766 D23 0.70676 0.00000 0.00000 -0.00016 -0.00016 0.70660 D24 -1.24869 0.00000 0.00000 -0.00029 -0.00029 -1.24898 D25 1.59751 0.00001 0.00000 0.00012 0.00012 1.59763 D26 -1.62139 0.00001 0.00000 0.00009 0.00009 -1.62130 D27 2.70635 0.00001 0.00000 -0.00004 -0.00004 2.70631 D28 -0.98657 -0.00001 0.00000 -0.00035 -0.00035 -0.98692 D29 -3.12493 -0.00001 0.00000 -0.00055 -0.00055 -3.12547 D30 1.12895 -0.00001 0.00000 -0.00050 -0.00050 1.12845 D31 2.92246 0.00000 0.00000 -0.00013 -0.00013 2.92233 D32 0.78410 0.00000 0.00000 -0.00033 -0.00033 0.78377 D33 -1.24521 0.00000 0.00000 -0.00028 -0.00028 -1.24549 D34 -0.47366 0.00000 0.00000 -0.00004 -0.00004 -0.47370 D35 2.83171 0.00000 0.00000 0.00019 0.00019 2.83191 D36 2.60551 0.00000 0.00000 0.00003 0.00003 2.60553 D37 -0.37231 0.00001 0.00000 0.00026 0.00026 -0.37204 D38 1.67864 0.00000 0.00000 0.00028 0.00028 1.67892 D39 -2.51686 0.00000 0.00000 0.00020 0.00020 -2.51666 D40 0.24146 0.00000 0.00000 -0.00011 -0.00011 0.24135 D41 -3.06696 0.00000 0.00000 -0.00035 -0.00035 -3.06731 D42 -2.82114 0.00000 0.00000 -0.00007 -0.00007 -2.82121 D43 0.15363 0.00000 0.00000 -0.00031 -0.00031 0.15331 D44 -1.79485 0.00000 0.00000 -0.00027 -0.00027 -1.79512 D45 2.54644 0.00001 0.00000 0.00002 0.00002 2.54646 D46 -0.96424 0.00000 0.00000 0.00053 0.00053 -0.96370 D47 1.17646 0.00000 0.00000 0.00073 0.00073 1.17719 D48 -3.07284 0.00000 0.00000 0.00068 0.00068 -3.07216 D49 1.11179 0.00000 0.00000 0.00067 0.00067 1.11247 D50 -3.03070 0.00000 0.00000 0.00087 0.00087 -3.02982 D51 -0.99681 0.00000 0.00000 0.00082 0.00082 -0.99599 D52 -3.09658 0.00000 0.00000 0.00059 0.00059 -3.09599 D53 -0.95589 0.00000 0.00000 0.00079 0.00079 -0.95510 D54 1.07799 0.00000 0.00000 0.00074 0.00074 1.07873 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001569 0.001800 YES RMS Displacement 0.000344 0.001200 YES Predicted change in Energy=-1.776685D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5071 -DE/DX = 0.0 ! ! R2 R(1,7) 1.1105 -DE/DX = 0.0 ! ! R3 R(1,10) 1.1071 -DE/DX = 0.0 ! ! R4 R(1,14) 1.5269 -DE/DX = 0.0 ! ! R5 R(2,4) 1.4082 -DE/DX = 0.0 ! ! R6 R(2,11) 1.0995 -DE/DX = 0.0 ! ! R7 R(3,5) 1.4478 -DE/DX = 0.0 ! ! R8 R(3,8) 1.099 -DE/DX = 0.0 ! ! R9 R(3,17) 1.5023 -DE/DX = 0.0 ! ! R10 R(4,6) 1.4194 -DE/DX = 0.0 ! ! R11 R(4,12) 1.077 -DE/DX = 0.0 ! ! R12 R(4,20) 2.3733 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3783 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0817 -DE/DX = 0.0 ! ! R15 R(5,20) 2.4805 -DE/DX = 0.0 ! ! R16 R(6,13) 1.0831 -DE/DX = 0.0 ! ! R17 R(6,20) 2.6402 -DE/DX = 0.0 ! ! R18 R(14,15) 1.1083 -DE/DX = 0.0 ! ! R19 R(14,16) 1.1012 -DE/DX = 0.0 ! ! R20 R(14,17) 1.5279 -DE/DX = 0.0 ! ! R21 R(17,18) 1.1068 -DE/DX = 0.0 ! ! R22 R(17,19) 1.1097 -DE/DX = 0.0 ! ! A1 A(2,1,7) 107.6988 -DE/DX = 0.0 ! ! A2 A(2,1,10) 109.9159 -DE/DX = 0.0 ! ! A3 A(2,1,14) 113.3568 -DE/DX = 0.0 ! ! A4 A(7,1,10) 106.362 -DE/DX = 0.0 ! ! A5 A(7,1,14) 109.7804 -DE/DX = 0.0 ! ! A6 A(10,1,14) 109.4782 -DE/DX = 0.0 ! ! A7 A(1,2,4) 123.5235 -DE/DX = 0.0 ! ! A8 A(1,2,11) 110.1284 -DE/DX = 0.0 ! ! A9 A(4,2,11) 117.4365 -DE/DX = 0.0 ! ! A10 A(5,3,8) 115.2693 -DE/DX = 0.0 ! ! A11 A(5,3,17) 120.1515 -DE/DX = 0.0 ! ! A12 A(8,3,17) 108.8317 -DE/DX = 0.0 ! ! A13 A(2,4,6) 117.3642 -DE/DX = 0.0 ! ! A14 A(2,4,12) 121.8032 -DE/DX = 0.0 ! ! A15 A(2,4,20) 76.2206 -DE/DX = 0.0 ! ! A16 A(6,4,12) 120.7323 -DE/DX = 0.0 ! ! A17 A(12,4,20) 105.9908 -DE/DX = 0.0 ! ! A18 A(3,5,6) 119.1453 -DE/DX = 0.0 ! ! A19 A(3,5,9) 119.2985 -DE/DX = 0.0 ! ! A20 A(3,5,20) 66.07 -DE/DX = 0.0 ! ! A21 A(6,5,9) 121.4034 -DE/DX = 0.0 ! ! A22 A(9,5,20) 119.8413 -DE/DX = 0.0 ! ! A23 A(4,6,5) 116.6599 -DE/DX = 0.0 ! ! A24 A(4,6,13) 120.4594 -DE/DX = 0.0 ! ! A25 A(5,6,13) 122.1802 -DE/DX = 0.0 ! ! A26 A(13,6,20) 133.2847 -DE/DX = 0.0 ! ! A27 A(1,14,15) 109.9689 -DE/DX = 0.0 ! ! A28 A(1,14,16) 111.6073 -DE/DX = 0.0 ! ! A29 A(1,14,17) 106.359 -DE/DX = 0.0 ! ! A30 A(15,14,16) 107.1201 -DE/DX = 0.0 ! ! A31 A(15,14,17) 109.806 -DE/DX = 0.0 ! ! A32 A(16,14,17) 111.9979 -DE/DX = 0.0 ! ! A33 A(3,17,14) 111.35 -DE/DX = 0.0 ! ! A34 A(3,17,18) 110.3063 -DE/DX = 0.0 ! ! A35 A(3,17,19) 109.0432 -DE/DX = 0.0 ! ! A36 A(14,17,18) 110.0734 -DE/DX = 0.0 ! ! A37 A(14,17,19) 109.7198 -DE/DX = 0.0 ! ! A38 A(18,17,19) 106.2099 -DE/DX = 0.0 ! ! A39 A(4,20,5) 58.7089 -DE/DX = 0.0 ! ! D1 D(7,1,2,4) -48.7367 -DE/DX = 0.0 ! ! D2 D(7,1,2,11) 97.5121 -DE/DX = 0.0 ! ! D3 D(10,1,2,4) -164.2126 -DE/DX = 0.0 ! ! D4 D(10,1,2,11) -17.9638 -DE/DX = 0.0 ! ! D5 D(14,1,2,4) 72.9145 -DE/DX = 0.0 ! ! D6 D(14,1,2,11) -140.8368 -DE/DX = 0.0 ! ! D7 D(2,1,14,15) -72.4826 -DE/DX = 0.0 ! ! D8 D(2,1,14,16) 168.78 -DE/DX = 0.0 ! ! D9 D(2,1,14,17) 46.3584 -DE/DX = 0.0 ! ! D10 D(7,1,14,15) 47.9962 -DE/DX = 0.0 ! ! D11 D(7,1,14,16) -70.7412 -DE/DX = 0.0 ! ! D12 D(7,1,14,17) 166.8372 -DE/DX = 0.0 ! ! D13 D(10,1,14,15) 164.4031 -DE/DX = 0.0 ! ! D14 D(10,1,14,16) 45.6657 -DE/DX = 0.0 ! ! D15 D(10,1,14,17) -76.7559 -DE/DX = 0.0 ! ! D16 D(1,2,4,6) -73.4727 -DE/DX = 0.0 ! ! D17 D(1,2,4,12) 110.1451 -DE/DX = 0.0 ! ! D18 D(1,2,4,20) -149.3873 -DE/DX = 0.0 ! ! D19 D(11,2,4,6) 142.5259 -DE/DX = 0.0 ! ! D20 D(11,2,4,12) -33.8563 -DE/DX = 0.0 ! ! D21 D(11,2,4,20) 66.6113 -DE/DX = 0.0 ! ! D22 D(8,3,5,6) -135.0762 -DE/DX = 0.0 ! ! D23 D(8,3,5,9) 40.4943 -DE/DX = 0.0 ! ! D24 D(8,3,5,20) -71.5445 -DE/DX = 0.0 ! ! D25 D(17,3,5,6) 91.5308 -DE/DX = 0.0 ! ! D26 D(17,3,5,9) -92.8987 -DE/DX = 0.0 ! ! D27 D(17,3,5,20) 155.0626 -DE/DX = 0.0 ! ! D28 D(5,3,17,14) -56.5263 -DE/DX = 0.0 ! ! D29 D(5,3,17,18) -179.0451 -DE/DX = 0.0 ! ! D30 D(5,3,17,19) 64.6841 -DE/DX = 0.0 ! ! D31 D(8,3,17,14) 167.4445 -DE/DX = 0.0 ! ! D32 D(8,3,17,18) 44.9256 -DE/DX = 0.0 ! ! D33 D(8,3,17,19) -71.3452 -DE/DX = 0.0 ! ! D34 D(2,4,6,5) -27.1387 -DE/DX = 0.0 ! ! D35 D(2,4,6,13) 162.2453 -DE/DX = 0.0 ! ! D36 D(12,4,6,5) 149.2845 -DE/DX = 0.0 ! ! D37 D(12,4,6,13) -21.3316 -DE/DX = 0.0 ! ! D38 D(2,4,20,5) 96.1788 -DE/DX = 0.0 ! ! D39 D(12,4,20,5) -144.2054 -DE/DX = 0.0 ! ! D40 D(3,5,6,4) 13.8347 -DE/DX = 0.0 ! ! D41 D(3,5,6,13) -175.7239 -DE/DX = 0.0 ! ! D42 D(9,5,6,4) -161.6393 -DE/DX = 0.0 ! ! D43 D(9,5,6,13) 8.8021 -DE/DX = 0.0 ! ! D44 D(3,5,20,4) -102.8372 -DE/DX = 0.0 ! ! D45 D(9,5,20,4) 145.9 -DE/DX = 0.0 ! ! D46 D(1,14,17,3) -55.2466 -DE/DX = 0.0 ! ! D47 D(1,14,17,18) 67.4062 -DE/DX = 0.0 ! ! D48 D(1,14,17,19) -176.061 -DE/DX = 0.0 ! ! D49 D(15,14,17,3) 63.7011 -DE/DX = 0.0 ! ! D50 D(15,14,17,18) -173.6461 -DE/DX = 0.0 ! ! D51 D(15,14,17,19) -57.1133 -DE/DX = 0.0 ! ! D52 D(16,14,17,3) -177.4211 -DE/DX = 0.0 ! ! D53 D(16,14,17,18) -54.7683 -DE/DX = 0.0 ! ! D54 D(16,14,17,19) 61.7645 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.321037 -1.228342 0.042134 2 6 0 -0.082021 -1.178516 0.590236 3 6 0 -0.132818 1.142087 0.597743 4 6 0 -1.234619 -1.227509 -0.217287 5 6 0 -1.117827 1.138094 -0.463268 6 6 0 -1.553488 -0.067308 -0.970261 7 1 0 1.374577 -2.077096 -0.671987 8 1 0 -0.340131 1.831917 1.427726 9 1 0 -1.547808 2.075377 -0.789901 10 1 0 2.035629 -1.459527 0.855448 11 1 0 -0.125217 -1.683464 1.565958 12 1 0 -1.886794 -2.084617 -0.224223 13 1 0 -2.236750 -0.127400 -1.808519 14 6 0 1.744342 0.061858 -0.656054 15 1 0 1.220023 0.155873 -1.627911 16 1 0 2.824859 0.072385 -0.868305 17 6 0 1.331412 1.206545 0.267813 18 1 0 1.935428 1.183191 1.194933 19 1 0 1.550183 2.178990 -0.220035 20 3 0 -1.902631 0.087303 1.642168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507139 0.000000 3 C 2.835723 2.321171 0.000000 4 C 2.568788 1.408181 2.737375 0.000000 5 C 3.435623 2.747626 1.447758 2.381223 0.000000 6 C 3.261262 2.415605 2.437124 1.419406 1.378345 7 H 1.110504 2.126577 3.774598 2.781448 4.073462 8 H 3.747603 3.135398 1.098962 3.586957 2.159180 9 H 4.453887 3.826373 2.190613 3.366754 1.081699 10 H 1.107054 2.152614 3.396611 3.449509 4.293126 11 H 2.149610 1.099487 2.986843 2.149100 3.614446 12 H 3.330815 2.177514 3.763466 1.077040 3.321795 13 H 4.158706 3.391420 3.439218 2.178652 2.159436 14 C 1.526850 2.535226 2.502525 3.275545 3.063897 15 H 2.171475 2.897601 2.785019 3.151011 2.790465 16 H 2.186840 3.484544 3.470074 4.311949 4.104213 17 C 2.445345 2.791105 1.502325 3.569938 2.556940 18 H 2.742610 3.164399 2.153130 4.225522 3.474771 19 H 3.425077 3.820141 2.139257 4.399927 2.874179 20 Li 3.831848 2.454277 2.309898 2.373297 2.480512 6 7 8 9 10 6 C 0.000000 7 H 3.563956 0.000000 8 H 3.290840 4.757037 0.000000 9 H 2.150270 5.079102 2.536853 0.000000 10 H 4.260663 1.775229 4.099432 5.295634 0.000000 11 H 3.329313 2.722632 3.524656 4.658618 2.285657 12 H 2.176511 3.291973 4.523310 4.211942 4.116045 13 H 1.083114 4.258486 4.231946 2.522786 5.208119 14 C 3.315282 2.170739 3.438063 3.861402 2.164278 15 H 2.859139 2.433892 3.818393 3.470972 3.072751 16 H 4.381761 2.600409 4.287759 4.810233 2.437408 17 C 3.387946 3.415756 2.128508 3.188031 2.819428 18 H 4.292359 3.798607 2.377648 4.107128 2.666317 19 H 3.904032 4.283616 2.531573 3.151671 3.825065 20 Li 2.640187 4.558511 2.351822 3.161217 4.303661 11 12 13 14 15 11 H 0.000000 12 H 2.543388 0.000000 13 H 4.273991 2.542275 0.000000 14 C 3.388029 4.240163 4.148866 0.000000 15 H 3.923471 4.079515 3.473059 1.108267 0.000000 16 H 4.208513 5.221797 5.152067 1.101216 1.777490 17 C 3.486990 4.629330 4.338473 1.527858 2.170274 18 H 3.549877 5.225127 5.305227 2.172568 3.087982 19 H 4.573323 5.476419 4.709944 2.170266 2.486790 20 Li 2.510104 2.863721 3.473466 4.310787 4.522066 16 17 18 19 20 16 H 0.000000 17 C 2.192594 0.000000 18 H 2.506377 1.106766 0.000000 19 H 2.546142 1.109732 1.772615 0.000000 20 Li 5.352743 3.687898 4.016427 4.445770 0.000000 Stoichiometry C8H11Li Framework group C1[X(C8H11Li)] Deg. of freedom 54 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 -1.217469 1.311295 0.023963 2 6 0 0.158851 1.156452 0.618299 3 6 0 0.039401 -1.161636 0.612363 4 6 0 1.338576 1.124032 -0.149928 5 6 0 1.057357 -1.225612 -0.415098 6 6 0 1.596950 -0.053372 -0.899380 7 1 0 -1.184585 2.164580 -0.685997 8 1 0 0.167504 -1.868177 1.444292 9 1 0 1.428386 -2.190581 -0.733289 10 1 0 -1.940306 1.590979 0.814439 11 1 0 0.205882 1.652908 1.598191 12 1 0 2.051589 1.931007 -0.129481 13 1 0 2.310718 -0.040167 -1.713932 14 6 0 -1.710220 0.058468 -0.696378 15 1 0 -1.161640 -0.069815 -1.650767 16 1 0 -2.780817 0.128098 -0.944675 17 6 0 -1.413630 -1.117165 0.233284 18 1 0 -2.045306 -1.053323 1.139838 19 1 0 -1.686366 -2.068954 -0.267933 20 3 0 1.845347 -0.243774 1.722191 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6380375 1.9278953 1.5369909 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.04267 -0.96295 -0.91544 -0.82487 -0.80241 Alpha occ. eigenvalues -- -0.69548 -0.66414 -0.59608 -0.56909 -0.54524 Alpha occ. eigenvalues -- -0.51587 -0.50282 -0.46417 -0.43503 -0.42300 Alpha occ. eigenvalues -- -0.41250 -0.40735 -0.39429 -0.37648 -0.35155 Alpha occ. eigenvalues -- -0.26211 -0.24410 Alpha virt. eigenvalues -- 0.05182 0.08944 0.09632 0.18034 0.18188 Alpha virt. eigenvalues -- 0.18772 0.19073 0.19849 0.21428 0.21862 Alpha virt. eigenvalues -- 0.22572 0.23566 0.24138 0.24200 0.25167 Alpha virt. eigenvalues -- 0.25711 0.26202 0.26417 0.26528 0.27096 Alpha virt. eigenvalues -- 0.27605 0.27861 0.27972 0.28375 0.28488 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.04267 -0.96295 -0.91544 -0.82487 -0.80241 1 1 C 1S 0.35125 -0.27170 0.34336 0.16462 -0.29304 2 1PX 0.04433 0.07134 0.09011 -0.15799 -0.02220 3 1PY -0.07414 0.06587 0.07049 -0.04784 -0.09632 4 1PZ -0.00423 0.02694 0.03955 -0.11942 -0.06459 5 2 C 1S 0.34232 0.06949 0.40285 -0.33065 -0.05711 6 1PX -0.01483 0.17406 -0.01800 -0.10865 0.21837 7 1PY -0.02808 -0.02505 0.09114 -0.03657 -0.02220 8 1PZ -0.07137 -0.02496 -0.04047 -0.05477 -0.05398 9 3 C 1S 0.28170 0.04796 -0.34834 -0.30049 -0.24606 10 1PX -0.01774 0.16267 0.04133 0.09783 -0.17472 11 1PY 0.04082 0.00852 0.07177 0.04158 0.05462 12 1PZ -0.06868 -0.03721 0.06321 -0.06471 0.03792 13 4 C 1S 0.28608 0.33239 0.23820 -0.14188 0.38044 14 1PX -0.07551 0.02417 -0.09642 0.11297 0.09065 15 1PY -0.07525 -0.11857 0.06434 -0.11947 -0.00822 16 1PZ 0.01973 -0.02491 0.07191 -0.16457 -0.04391 17 5 C 1S 0.27318 0.33040 -0.28564 0.15783 -0.35770 18 1PX -0.03100 0.07392 0.05498 0.15042 0.03964 19 1PY 0.08802 0.12158 0.02312 0.09182 0.10083 20 1PZ 0.03126 -0.01413 -0.04477 -0.14537 -0.07570 21 6 C 1S 0.27533 0.44464 -0.06299 0.33104 0.15117 22 1PX -0.06368 -0.02747 0.01229 0.03682 0.05785 23 1PY -0.00356 -0.01547 0.13117 -0.10605 0.25036 24 1PZ 0.08319 0.09278 0.00561 -0.04988 0.00480 25 7 H 1S 0.13720 -0.10453 0.17193 0.09263 -0.14730 26 8 H 1S 0.10196 0.01663 -0.16736 -0.18372 -0.13511 27 9 H 1S 0.08629 0.11810 -0.13118 0.07935 -0.19979 28 10 H 1S 0.14019 -0.13076 0.15016 0.07635 -0.16273 29 11 H 1S 0.12959 0.02047 0.19525 -0.19799 -0.05630 30 12 H 1S 0.09044 0.12407 0.10745 -0.07688 0.21084 31 13 H 1S 0.08296 0.16665 -0.02666 0.18707 0.09223 32 14 C 1S 0.34143 -0.36701 -0.05721 0.31926 0.19079 33 1PX 0.05745 0.00312 0.01083 -0.04625 -0.05210 34 1PY 0.00769 -0.00631 0.16478 0.11201 -0.15689 35 1PZ 0.07058 -0.06016 -0.01101 -0.06045 -0.01846 36 15 H 1S 0.14600 -0.13165 -0.03008 0.15383 0.08825 37 16 H 1S 0.12621 -0.16505 -0.02523 0.18236 0.11265 38 17 C 1S 0.31174 -0.27245 -0.36872 -0.21792 0.24374 39 1PX 0.04386 0.05262 -0.05812 -0.10314 -0.13337 40 1PY 0.06912 -0.06853 0.05165 0.11184 0.01883 41 1PZ -0.02829 0.03505 -0.00382 -0.11554 -0.05490 42 18 H 1S 0.12627 -0.12894 -0.15165 -0.11616 0.12593 43 19 H 1S 0.11800 -0.10875 -0.18399 -0.10922 0.13121 44 20 Li 1S 0.10082 0.08092 -0.00599 -0.05396 -0.01822 45 1PX -0.00427 -0.00320 0.00069 0.00609 0.00392 46 1PY 0.00092 0.00108 0.00559 -0.00239 0.00722 47 1PZ -0.00553 -0.00770 0.00057 0.00093 0.00004 6 7 8 9 10 O O O O O Eigenvalues -- -0.69548 -0.66414 -0.59608 -0.56909 -0.54524 1 1 C 1S -0.22695 0.17561 -0.04724 -0.11556 0.00597 2 1PX 0.00865 -0.15467 0.18816 -0.08473 -0.30492 3 1PY -0.14137 0.04981 -0.18972 -0.10057 -0.12061 4 1PZ -0.15260 -0.14270 -0.00545 0.14820 0.20205 5 2 C 1S 0.07675 -0.30646 0.10118 0.11421 -0.06933 6 1PX 0.21877 0.01017 -0.11791 -0.04517 0.10787 7 1PY -0.03079 -0.07791 -0.19008 0.04956 -0.13111 8 1PZ -0.01211 -0.17671 -0.07672 0.37912 0.09444 9 3 C 1S 0.07752 0.32300 0.11681 0.18032 -0.04084 10 1PX 0.21662 0.03243 -0.07487 0.02799 0.15119 11 1PY 0.00201 -0.10182 0.19271 -0.07195 0.12965 12 1PZ -0.07398 0.12479 -0.00989 0.29747 0.02348 13 4 C 1S 0.09782 0.21937 -0.17603 -0.14266 0.05504 14 1PX -0.10129 0.18275 -0.21414 0.13584 0.03722 15 1PY 0.08497 -0.00513 -0.32279 -0.01346 -0.15435 16 1PZ 0.16651 -0.15241 -0.07416 0.00538 0.08877 17 5 C 1S 0.13752 -0.17771 -0.18599 -0.15528 0.06450 18 1PX -0.10651 -0.15901 -0.11963 0.06650 0.03705 19 1PY -0.09610 -0.00627 0.34647 0.00945 0.16069 20 1PZ 0.13604 0.20862 0.05172 0.04482 0.12261 21 6 C 1S -0.28305 -0.02197 0.12722 0.14672 -0.05965 22 1PX -0.12091 0.03077 -0.13035 0.24420 -0.14231 23 1PY -0.02245 0.29448 0.03779 0.01417 -0.02720 24 1PZ 0.12718 0.05749 0.05119 -0.18410 0.30761 25 7 H 1S -0.10868 0.15902 -0.11298 -0.17249 -0.15792 26 8 H 1S 0.01759 0.26608 -0.03420 0.28954 -0.05683 27 9 H 1S 0.07292 -0.15251 -0.33071 -0.08057 -0.08082 28 10 H 1S -0.19745 0.08719 -0.14126 0.03981 0.22423 29 11 H 1S 0.02552 -0.27666 -0.05909 0.32523 -0.01378 30 12 H 1S 0.04663 0.17844 -0.33550 -0.02298 -0.03213 31 13 H 1S -0.24173 -0.02137 -0.01707 0.27999 -0.26086 32 14 C 1S 0.34176 -0.01776 0.02130 0.14476 -0.01040 33 1PX -0.04153 0.02592 0.20620 -0.17477 -0.25214 34 1PY -0.00500 0.20306 -0.01036 0.02843 0.05612 35 1PZ -0.21128 -0.02097 0.00958 -0.07461 0.31195 36 15 H 1S 0.24807 -0.00528 0.07229 0.04576 -0.27261 37 16 H 1S 0.21357 -0.01295 -0.12430 0.20062 0.11879 38 17 C 1S -0.25603 -0.14665 -0.04618 -0.14132 0.00065 39 1PX 0.04354 0.18090 0.18520 0.03774 -0.20954 40 1PY 0.10940 -0.01222 0.14661 0.09379 0.18779 41 1PZ -0.18032 0.09618 -0.01011 0.08472 0.16058 42 18 H 1S -0.22190 -0.08283 -0.09497 -0.02834 0.18650 43 19 H 1S -0.13051 -0.11582 -0.13284 -0.15310 -0.12808 44 20 Li 1S 0.03772 0.02229 -0.01249 0.07723 0.04872 45 1PX -0.00557 -0.00239 -0.00438 -0.00980 -0.00650 46 1PY 0.00072 -0.00640 -0.00126 -0.00178 0.00172 47 1PZ -0.00496 -0.00226 -0.00213 -0.00007 -0.01077 11 12 13 14 15 O O O O O Eigenvalues -- -0.51587 -0.50282 -0.46417 -0.43503 -0.42300 1 1 C 1S 0.02001 -0.00519 0.01204 0.01996 -0.02858 2 1PX 0.02450 0.09895 0.28298 0.27928 0.23124 3 1PY -0.33042 -0.22171 -0.09585 0.00255 0.16328 4 1PZ 0.18090 -0.25253 0.20786 -0.09403 -0.04242 5 2 C 1S -0.03269 0.06173 0.09806 -0.04871 0.00448 6 1PX -0.16473 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0.00000 0.00000 0.98492 35 1PZ 0.00000 0.00000 0.00000 0.00000 1.07744 36 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 20 Li 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 15 H 1S 0.85645 37 16 H 1S 0.00000 0.89418 38 17 C 1S 0.00000 0.00000 1.07452 39 1PX 0.00000 0.00000 0.00000 1.00951 40 1PY 0.00000 0.00000 0.00000 0.00000 1.03558 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 20 Li 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PZ 1.06125 42 18 H 1S 0.00000 0.90070 43 19 H 1S 0.00000 0.00000 0.89294 44 20 Li 1S 0.00000 0.00000 0.00000 0.11611 45 1PX 0.00000 0.00000 0.00000 0.00000 0.00284 46 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 46 1PY 0.00262 47 1PZ 0.00000 0.00161 Gross orbital populations: 1 1 1 C 1S 1.08467 2 1PX 1.02925 3 1PY 1.05048 4 1PZ 1.09670 5 2 C 1S 1.10538 6 1PX 0.95754 7 1PY 0.95587 8 1PZ 0.99117 9 3 C 1S 1.11441 10 1PX 0.99052 11 1PY 1.25192 12 1PZ 1.06615 13 4 C 1S 1.08653 14 1PX 1.12291 15 1PY 1.10333 16 1PZ 1.24895 17 5 C 1S 1.09644 18 1PX 1.10339 19 1PY 1.03225 20 1PZ 1.09762 21 6 C 1S 1.09620 22 1PX 1.00925 23 1PY 0.95531 24 1PZ 1.01654 25 7 H 1S 0.86667 26 8 H 1S 0.92545 27 9 H 1S 0.87832 28 10 H 1S 0.88745 29 11 H 1S 0.94174 30 12 H 1S 0.85655 31 13 H 1S 0.89125 32 14 C 1S 1.08624 33 1PX 1.09287 34 1PY 0.98492 35 1PZ 1.07744 36 15 H 1S 0.85645 37 16 H 1S 0.89418 38 17 C 1S 1.07452 39 1PX 1.00951 40 1PY 1.03558 41 1PZ 1.06125 42 18 H 1S 0.90070 43 19 H 1S 0.89294 44 20 Li 1S 0.11611 45 1PX 0.00284 46 1PY 0.00262 47 1PZ 0.00161 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.261097 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.009976 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.423004 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.561704 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.329703 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.077303 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 Li 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 0.866669 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.925447 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.878318 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.887448 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.941736 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856550 13 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 Li 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.891251 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.241466 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.856449 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.894183 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.180865 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.900702 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 Li 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 C 0.000000 0.000000 4 C 0.000000 0.000000 5 C 0.000000 0.000000 6 C 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.000000 0.000000 14 C 0.000000 0.000000 15 H 0.000000 0.000000 16 H 0.000000 0.000000 17 C 0.000000 0.000000 18 H 0.000000 0.000000 19 H 0.892943 0.000000 20 Li 0.000000 0.123187 Mulliken charges: 1 1 C -0.261097 2 C -0.009976 3 C -0.423004 4 C -0.561704 5 C -0.329703 6 C -0.077303 7 H 0.133331 8 H 0.074553 9 H 0.121682 10 H 0.112552 11 H 0.058264 12 H 0.143450 13 H 0.108749 14 C -0.241466 15 H 0.143551 16 H 0.105817 17 C -0.180865 18 H 0.099298 19 H 0.107057 20 Li 0.876813 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.015213 2 C 0.048288 3 C -0.348451 4 C -0.418255 5 C -0.208021 6 C 0.031446 14 C 0.007903 17 C 0.025490 20 Li 0.876813 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.9618 Y= -0.2749 Z= 5.9225 Tot= 7.1307 N-N= 2.212855392635D+02 E-N=-3.899739757255D+02 KE=-2.756456727478D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.042671 -1.125349 2 O -0.962954 -1.034789 3 O -0.915441 -0.995737 4 O -0.824866 -0.887891 5 O -0.802410 -0.873816 6 O -0.695481 -0.759778 7 O -0.664135 -0.721241 8 O -0.596084 -0.655640 9 O -0.569087 -0.637666 10 O -0.545242 -0.597560 11 O -0.515873 -0.566570 12 O -0.502822 -0.545673 13 O -0.464170 -0.490222 14 O -0.435028 -0.483508 15 O -0.423000 -0.474682 16 O -0.412504 -0.464844 17 O -0.407351 -0.460441 18 O -0.394286 -0.446065 19 O -0.376484 -0.455181 20 O -0.351546 -0.414010 21 O -0.262113 -0.354399 22 O -0.244103 -0.337221 23 V 0.051819 -0.286335 24 V 0.089439 -0.224330 25 V 0.096316 -0.221429 26 V 0.180343 0.556950 27 V 0.181882 0.559875 28 V 0.187717 0.504492 29 V 0.190730 -0.183356 30 V 0.198487 -0.165259 31 V 0.214282 -0.212583 32 V 0.218622 -0.188736 33 V 0.225722 -0.194091 34 V 0.235663 -0.217654 35 V 0.241380 -0.215978 36 V 0.241997 -0.221323 37 V 0.251670 -0.225866 38 V 0.257113 -0.230063 39 V 0.262023 -0.204248 40 V 0.264173 -0.231840 41 V 0.265283 -0.252396 42 V 0.270963 -0.240088 43 V 0.276050 -0.232345 44 V 0.278611 -0.239333 45 V 0.279717 -0.236765 46 V 0.283750 -0.215691 47 V 0.284880 -0.188767 Total kinetic energy from orbitals=-2.756456727478D+01 1|1| IMPERIAL COLLEGE-CHWS-149|FTS|RPM6|ZDO|C8H11Li1|AMS1015|12-Feb-20 18|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gr id=ultrafine pop=full gfprint||Title Card Required||0,1|C,1.321036583, -1.2283417934,0.0421338575|C,-0.0820209347,-1.1785162925,0.5902360272| C,-0.132817952,1.1420865265,0.5977430017|C,-1.2346187426,-1.2275086065 ,-0.2172867154|C,-1.1178272042,1.1380943184,-0.4632681067|C,-1.5534878 369,-0.0673079054,-0.9702605268|H,1.3745770659,-2.0770962881,-0.671987 0433|H,-0.3401311859,1.8319172501,1.4277256422|H,-1.5478083012,2.07537 7144,-0.7899011041|H,2.0356294166,-1.4595266165,0.8554477236|H,-0.1252 166144,-1.6834637,1.5659578179|H,-1.886793671,-2.084616823,-0.22422272 64|H,-2.2367497934,-0.1273999612,-1.8085188176|C,1.7443422811,0.061858 4237,-0.6560544412|H,1.2200229012,0.1558728968,-1.6279111027|H,2.82485 899,0.0723846206,-0.868305187|C,1.3314124243,1.2065454017,0.2678128245 |H,1.9354282682,1.1831907336,1.1949325261|H,1.5501828144,2.1789897988, -0.2200351759|Li,-1.9026305082,0.0873028727,1.6421675262||Version=EM64 W-G09RevD.01|State=1-A|HF=0.1086188|RMSD=3.592e-009|RMSF=7.432e-006|Di pole=-1.6393886,-0.0213948,2.2765034|PG=C01 [X(C8H11Li1)]||@ "WHERE SHALL I START, PLEASE YOUR MAJESTY?" HE ASKED. "BEGIN AT THE BEGINNING," THE KING SAID GRAVELY, "AND GO ON TILL YOU COME TO THE END: THEN STOP." -- LEWIS CARROLL Job cpu time: 0 days 0 hours 0 minutes 44.0 seconds. File lengths (MBytes): RWF= 21 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 12 17:05:33 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\ams1015\3rd Year Comp Labs\Further Work\reactants_Li_TS_freezebond_PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.321036583,-1.2283417934,0.0421338575 C,0,-0.0820209347,-1.1785162925,0.5902360272 C,0,-0.132817952,1.1420865265,0.5977430017 C,0,-1.2346187426,-1.2275086065,-0.2172867154 C,0,-1.1178272042,1.1380943184,-0.4632681067 C,0,-1.5534878369,-0.0673079054,-0.9702605268 H,0,1.3745770659,-2.0770962881,-0.6719870433 H,0,-0.3401311859,1.8319172501,1.4277256422 H,0,-1.5478083012,2.075377144,-0.7899011041 H,0,2.0356294166,-1.4595266165,0.8554477236 H,0,-0.1252166144,-1.6834637,1.5659578179 H,0,-1.886793671,-2.084616823,-0.2242227264 H,0,-2.2367497934,-0.1273999612,-1.8085188176 C,0,1.7443422811,0.0618584237,-0.6560544412 H,0,1.2200229012,0.1558728968,-1.6279111027 H,0,2.82485899,0.0723846206,-0.868305187 C,0,1.3314124243,1.2065454017,0.2678128245 H,0,1.9354282682,1.1831907336,1.1949325261 H,0,1.5501828144,2.1789897988,-0.2200351759 Li,0,-1.9026305082,0.0873028727,1.6421675262 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5071 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.1105 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.1071 calculate D2E/DX2 analytically ! ! R4 R(1,14) 1.5269 calculate D2E/DX2 analytically ! ! R5 R(2,4) 1.4082 calculate D2E/DX2 analytically ! ! R6 R(2,11) 1.0995 calculate D2E/DX2 analytically ! ! R7 R(3,5) 1.4478 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.099 calculate D2E/DX2 analytically ! ! R9 R(3,17) 1.5023 calculate D2E/DX2 analytically ! ! R10 R(4,6) 1.4194 calculate D2E/DX2 analytically ! ! R11 R(4,12) 1.077 calculate D2E/DX2 analytically ! ! R12 R(4,20) 2.3733 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3783 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0817 calculate D2E/DX2 analytically ! ! R15 R(5,20) 2.4805 calculate D2E/DX2 analytically ! ! R16 R(6,13) 1.0831 calculate D2E/DX2 analytically ! ! R17 R(6,20) 2.6402 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.1083 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.1012 calculate D2E/DX2 analytically ! ! R20 R(14,17) 1.5279 calculate D2E/DX2 analytically ! ! R21 R(17,18) 1.1068 calculate D2E/DX2 analytically ! ! R22 R(17,19) 1.1097 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 107.6988 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 109.9159 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 113.3568 calculate D2E/DX2 analytically ! ! A4 A(7,1,10) 106.362 calculate D2E/DX2 analytically ! ! A5 A(7,1,14) 109.7804 calculate D2E/DX2 analytically ! ! A6 A(10,1,14) 109.4782 calculate D2E/DX2 analytically ! ! A7 A(1,2,4) 123.5235 calculate D2E/DX2 analytically ! ! A8 A(1,2,11) 110.1284 calculate D2E/DX2 analytically ! ! A9 A(4,2,11) 117.4365 calculate D2E/DX2 analytically ! ! A10 A(5,3,8) 115.2693 calculate D2E/DX2 analytically ! ! A11 A(5,3,17) 120.1515 calculate D2E/DX2 analytically ! ! A12 A(8,3,17) 108.8317 calculate D2E/DX2 analytically ! ! A13 A(2,4,6) 117.3642 calculate D2E/DX2 analytically ! ! A14 A(2,4,12) 121.8032 calculate D2E/DX2 analytically ! ! A15 A(2,4,20) 76.2206 calculate D2E/DX2 analytically ! ! A16 A(6,4,12) 120.7323 calculate D2E/DX2 analytically ! ! A17 A(12,4,20) 105.9908 calculate D2E/DX2 analytically ! ! A18 A(3,5,6) 119.1453 calculate D2E/DX2 analytically ! ! A19 A(3,5,9) 119.2985 calculate D2E/DX2 analytically ! ! A20 A(3,5,20) 66.07 calculate D2E/DX2 analytically ! ! A21 A(6,5,9) 121.4034 calculate D2E/DX2 analytically ! ! A22 A(9,5,20) 119.8413 calculate D2E/DX2 analytically ! ! A23 A(4,6,5) 116.6599 calculate D2E/DX2 analytically ! ! A24 A(4,6,13) 120.4594 calculate D2E/DX2 analytically ! ! A25 A(5,6,13) 122.1802 calculate D2E/DX2 analytically ! ! A26 A(13,6,20) 133.2847 calculate D2E/DX2 analytically ! ! A27 A(1,14,15) 109.9689 calculate D2E/DX2 analytically ! ! A28 A(1,14,16) 111.6073 calculate D2E/DX2 analytically ! ! A29 A(1,14,17) 106.359 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 107.1201 calculate D2E/DX2 analytically ! ! A31 A(15,14,17) 109.806 calculate D2E/DX2 analytically ! ! A32 A(16,14,17) 111.9979 calculate D2E/DX2 analytically ! ! A33 A(3,17,14) 111.35 calculate D2E/DX2 analytically ! ! A34 A(3,17,18) 110.3063 calculate D2E/DX2 analytically ! ! A35 A(3,17,19) 109.0432 calculate D2E/DX2 analytically ! ! A36 A(14,17,18) 110.0734 calculate D2E/DX2 analytically ! ! A37 A(14,17,19) 109.7198 calculate D2E/DX2 analytically ! ! A38 A(18,17,19) 106.2099 calculate D2E/DX2 analytically ! ! A39 A(4,20,5) 58.7089 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,4) -48.7367 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,11) 97.5121 calculate D2E/DX2 analytically ! ! D3 D(10,1,2,4) -164.2126 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,11) -17.9638 calculate D2E/DX2 analytically ! ! D5 D(14,1,2,4) 72.9145 calculate D2E/DX2 analytically ! ! D6 D(14,1,2,11) -140.8368 calculate D2E/DX2 analytically ! ! D7 D(2,1,14,15) -72.4826 calculate D2E/DX2 analytically ! ! D8 D(2,1,14,16) 168.78 calculate D2E/DX2 analytically ! ! D9 D(2,1,14,17) 46.3584 calculate D2E/DX2 analytically ! ! D10 D(7,1,14,15) 47.9962 calculate D2E/DX2 analytically ! ! D11 D(7,1,14,16) -70.7412 calculate D2E/DX2 analytically ! ! D12 D(7,1,14,17) 166.8372 calculate D2E/DX2 analytically ! ! D13 D(10,1,14,15) 164.4031 calculate D2E/DX2 analytically ! ! D14 D(10,1,14,16) 45.6657 calculate D2E/DX2 analytically ! ! D15 D(10,1,14,17) -76.7559 calculate D2E/DX2 analytically ! ! D16 D(1,2,4,6) -73.4727 calculate D2E/DX2 analytically ! ! D17 D(1,2,4,12) 110.1451 calculate D2E/DX2 analytically ! ! D18 D(1,2,4,20) -149.3873 calculate D2E/DX2 analytically ! ! D19 D(11,2,4,6) 142.5259 calculate D2E/DX2 analytically ! ! D20 D(11,2,4,12) -33.8563 calculate D2E/DX2 analytically ! ! D21 D(11,2,4,20) 66.6113 calculate D2E/DX2 analytically ! ! D22 D(8,3,5,6) -135.0762 calculate D2E/DX2 analytically ! ! D23 D(8,3,5,9) 40.4943 calculate D2E/DX2 analytically ! ! D24 D(8,3,5,20) -71.5445 calculate D2E/DX2 analytically ! ! D25 D(17,3,5,6) 91.5308 calculate D2E/DX2 analytically ! ! D26 D(17,3,5,9) -92.8987 calculate D2E/DX2 analytically ! ! D27 D(17,3,5,20) 155.0626 calculate D2E/DX2 analytically ! ! D28 D(5,3,17,14) -56.5263 calculate D2E/DX2 analytically ! ! D29 D(5,3,17,18) -179.0451 calculate D2E/DX2 analytically ! ! D30 D(5,3,17,19) 64.6841 calculate D2E/DX2 analytically ! ! D31 D(8,3,17,14) 167.4445 calculate D2E/DX2 analytically ! ! D32 D(8,3,17,18) 44.9256 calculate D2E/DX2 analytically ! ! D33 D(8,3,17,19) -71.3452 calculate D2E/DX2 analytically ! ! D34 D(2,4,6,5) -27.1387 calculate D2E/DX2 analytically ! ! D35 D(2,4,6,13) 162.2453 calculate D2E/DX2 analytically ! ! D36 D(12,4,6,5) 149.2845 calculate D2E/DX2 analytically ! ! D37 D(12,4,6,13) -21.3316 calculate D2E/DX2 analytically ! ! D38 D(2,4,20,5) 96.1788 calculate D2E/DX2 analytically ! ! D39 D(12,4,20,5) -144.2054 calculate D2E/DX2 analytically ! ! D40 D(3,5,6,4) 13.8347 calculate D2E/DX2 analytically ! ! D41 D(3,5,6,13) -175.7239 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,4) -161.6393 calculate D2E/DX2 analytically ! ! D43 D(9,5,6,13) 8.8021 calculate D2E/DX2 analytically ! ! D44 D(3,5,20,4) -102.8372 calculate D2E/DX2 analytically ! ! D45 D(9,5,20,4) 145.9 calculate D2E/DX2 analytically ! ! D46 D(1,14,17,3) -55.2466 calculate D2E/DX2 analytically ! ! D47 D(1,14,17,18) 67.4062 calculate D2E/DX2 analytically ! ! D48 D(1,14,17,19) -176.061 calculate D2E/DX2 analytically ! ! D49 D(15,14,17,3) 63.7011 calculate D2E/DX2 analytically ! ! D50 D(15,14,17,18) -173.6461 calculate D2E/DX2 analytically ! ! D51 D(15,14,17,19) -57.1133 calculate D2E/DX2 analytically ! ! D52 D(16,14,17,3) -177.4211 calculate D2E/DX2 analytically ! ! D53 D(16,14,17,18) -54.7683 calculate D2E/DX2 analytically ! ! D54 D(16,14,17,19) 61.7645 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 1.321037 -1.228342 0.042134 2 6 0 -0.082021 -1.178516 0.590236 3 6 0 -0.132818 1.142087 0.597743 4 6 0 -1.234619 -1.227509 -0.217287 5 6 0 -1.117827 1.138094 -0.463268 6 6 0 -1.553488 -0.067308 -0.970261 7 1 0 1.374577 -2.077096 -0.671987 8 1 0 -0.340131 1.831917 1.427726 9 1 0 -1.547808 2.075377 -0.789901 10 1 0 2.035629 -1.459527 0.855448 11 1 0 -0.125217 -1.683464 1.565958 12 1 0 -1.886794 -2.084617 -0.224223 13 1 0 -2.236750 -0.127400 -1.808519 14 6 0 1.744342 0.061858 -0.656054 15 1 0 1.220023 0.155873 -1.627911 16 1 0 2.824859 0.072385 -0.868305 17 6 0 1.331412 1.206545 0.267813 18 1 0 1.935428 1.183191 1.194933 19 1 0 1.550183 2.178990 -0.220035 20 3 0 -1.902631 0.087303 1.642168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507139 0.000000 3 C 2.835723 2.321171 0.000000 4 C 2.568788 1.408181 2.737375 0.000000 5 C 3.435623 2.747626 1.447758 2.381223 0.000000 6 C 3.261262 2.415605 2.437124 1.419406 1.378345 7 H 1.110504 2.126577 3.774598 2.781448 4.073462 8 H 3.747603 3.135398 1.098962 3.586957 2.159180 9 H 4.453887 3.826373 2.190613 3.366754 1.081699 10 H 1.107054 2.152614 3.396611 3.449509 4.293126 11 H 2.149610 1.099487 2.986843 2.149100 3.614446 12 H 3.330815 2.177514 3.763466 1.077040 3.321795 13 H 4.158706 3.391420 3.439218 2.178652 2.159436 14 C 1.526850 2.535226 2.502525 3.275545 3.063897 15 H 2.171475 2.897601 2.785019 3.151011 2.790465 16 H 2.186840 3.484544 3.470074 4.311949 4.104213 17 C 2.445345 2.791105 1.502325 3.569938 2.556940 18 H 2.742610 3.164399 2.153130 4.225522 3.474771 19 H 3.425077 3.820141 2.139257 4.399927 2.874179 20 Li 3.831848 2.454277 2.309898 2.373297 2.480512 6 7 8 9 10 6 C 0.000000 7 H 3.563956 0.000000 8 H 3.290840 4.757037 0.000000 9 H 2.150270 5.079102 2.536853 0.000000 10 H 4.260663 1.775229 4.099432 5.295634 0.000000 11 H 3.329313 2.722632 3.524656 4.658618 2.285657 12 H 2.176511 3.291973 4.523310 4.211942 4.116045 13 H 1.083114 4.258486 4.231946 2.522786 5.208119 14 C 3.315282 2.170739 3.438063 3.861402 2.164278 15 H 2.859139 2.433892 3.818393 3.470972 3.072751 16 H 4.381761 2.600409 4.287759 4.810233 2.437408 17 C 3.387946 3.415756 2.128508 3.188031 2.819428 18 H 4.292359 3.798607 2.377648 4.107128 2.666317 19 H 3.904032 4.283616 2.531573 3.151671 3.825065 20 Li 2.640187 4.558511 2.351822 3.161217 4.303661 11 12 13 14 15 11 H 0.000000 12 H 2.543388 0.000000 13 H 4.273991 2.542275 0.000000 14 C 3.388029 4.240163 4.148866 0.000000 15 H 3.923471 4.079515 3.473059 1.108267 0.000000 16 H 4.208513 5.221797 5.152067 1.101216 1.777490 17 C 3.486990 4.629330 4.338473 1.527858 2.170274 18 H 3.549877 5.225127 5.305227 2.172568 3.087982 19 H 4.573323 5.476419 4.709944 2.170266 2.486790 20 Li 2.510104 2.863721 3.473466 4.310787 4.522066 16 17 18 19 20 16 H 0.000000 17 C 2.192594 0.000000 18 H 2.506377 1.106766 0.000000 19 H 2.546142 1.109732 1.772615 0.000000 20 Li 5.352743 3.687898 4.016427 4.445770 0.000000 Stoichiometry C8H11Li Framework group C1[X(C8H11Li)] Deg. of freedom 54 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 -1.217469 1.311295 0.023963 2 6 0 0.158851 1.156452 0.618299 3 6 0 0.039401 -1.161636 0.612363 4 6 0 1.338576 1.124032 -0.149928 5 6 0 1.057357 -1.225612 -0.415098 6 6 0 1.596950 -0.053372 -0.899380 7 1 0 -1.184585 2.164580 -0.685997 8 1 0 0.167504 -1.868177 1.444292 9 1 0 1.428386 -2.190581 -0.733289 10 1 0 -1.940306 1.590979 0.814439 11 1 0 0.205882 1.652908 1.598191 12 1 0 2.051589 1.931007 -0.129481 13 1 0 2.310718 -0.040167 -1.713932 14 6 0 -1.710220 0.058468 -0.696378 15 1 0 -1.161640 -0.069815 -1.650767 16 1 0 -2.780817 0.128098 -0.944675 17 6 0 -1.413630 -1.117165 0.233284 18 1 0 -2.045306 -1.053323 1.139838 19 1 0 -1.686366 -2.068954 -0.267933 20 3 0 1.845347 -0.243774 1.722191 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6380375 1.9278953 1.5369909 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.300683114900 2.477988464775 0.045283512414 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 0.300185483475 2.185377199916 1.168414931466 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 0.074457726912 -2.195173713103 1.157198156583 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 2.529542649046 2.124111814174 -0.283323777097 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 1.998115815797 -2.316071165594 -0.784421952497 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 3.017798448371 -0.100858143512 -1.699581090756 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 -2.238541734706 4.090462860475 -1.296346601701 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 0.316537489320 -3.530343217838 2.729315624206 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 2.699258044602 -4.139597321464 -1.385716197868 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 -3.666647157569 3.006515153915 1.539066425726 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 29 - 29 0.389061213365 3.123543673737 3.020144035369 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 30 - 30 3.876940941720 3.649074986345 -0.244683933375 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 31 - 31 4.366623778143 -0.075904359639 -3.238862877368 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 C14 Shell 14 SP 6 bf 32 - 35 -3.231847649202 0.110488019916 -1.315964062714 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 H15 Shell 15 S 6 bf 36 - 36 -2.195182199472 -0.131931776924 -3.119498179372 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 H16 Shell 16 S 6 bf 37 - 37 -5.254982873074 0.242070809392 -1.785176141879 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C17 Shell 17 SP 6 bf 38 - 41 -2.671374057016 -2.111136619915 0.440842360390 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 42 - 42 -3.865068491480 -1.990492262473 2.153982297516 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 43 - 43 -3.186770835622 -3.909755775246 -0.506320181341 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 Li20 Shell 20 SP 6 bf 44 - 47 3.487200003290 -0.460665970075 3.254469087784 0.2627953292D+01 -0.9737395526D-02 -0.8104943356D-02 0.7567167520D+00 -0.7265876782D-01 -0.1715478915D-01 0.2976356444D+00 -0.1716155198D+00 0.7369785762D-01 0.1360296055D+00 0.1289776243D+00 0.3965149986D+00 0.6769731086D-01 0.7288614510D+00 0.4978084880D+00 0.3476677041D-01 0.3013317422D+00 0.1174825823D+00 There are 47 symmetry adapted cartesian basis functions of A symmetry. There are 47 symmetry adapted basis functions of A symmetry. 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 221.2855392635 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= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Further Work\reactants_Li_TS_freezebond_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=903779. 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) = 0.108618770532 A.U. after 2 cycles NFock= 1 Conv=0.23D-09 -V/T= 1.0039 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 47 NOA= 22 NOB= 22 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 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=885368. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 63. LinEq1: Iter= 0 NonCon= 63 RMS=3.07D-01 Max=4.46D+00 NDo= 63 AX will form 63 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 63 RMS=5.20D-02 Max=3.20D-01 NDo= 63 LinEq1: Iter= 2 NonCon= 63 RMS=1.16D-02 Max=1.68D-01 NDo= 63 LinEq1: Iter= 3 NonCon= 63 RMS=2.82D-03 Max=3.40D-02 NDo= 63 LinEq1: Iter= 4 NonCon= 63 RMS=7.27D-04 Max=6.58D-03 NDo= 63 LinEq1: Iter= 5 NonCon= 63 RMS=1.10D-04 Max=6.58D-04 NDo= 63 LinEq1: Iter= 6 NonCon= 63 RMS=1.93D-05 Max=1.03D-04 NDo= 63 LinEq1: Iter= 7 NonCon= 63 RMS=3.06D-06 Max=2.68D-05 NDo= 63 LinEq1: Iter= 8 NonCon= 34 RMS=5.59D-07 Max=4.36D-06 NDo= 63 LinEq1: Iter= 9 NonCon= 3 RMS=9.63D-08 Max=6.45D-07 NDo= 63 LinEq1: Iter= 10 NonCon= 3 RMS=1.49D-08 Max=8.96D-08 NDo= 63 LinEq1: Iter= 11 NonCon= 0 RMS=2.06D-09 Max=8.25D-09 NDo= 63 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 71.47 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.04267 -0.96295 -0.91544 -0.82487 -0.80241 Alpha occ. eigenvalues -- -0.69548 -0.66414 -0.59608 -0.56909 -0.54524 Alpha occ. eigenvalues -- -0.51587 -0.50282 -0.46417 -0.43503 -0.42300 Alpha occ. eigenvalues -- -0.41250 -0.40735 -0.39429 -0.37648 -0.35155 Alpha occ. eigenvalues -- -0.26211 -0.24410 Alpha virt. eigenvalues -- 0.05182 0.08944 0.09632 0.18034 0.18188 Alpha virt. eigenvalues -- 0.18772 0.19073 0.19849 0.21428 0.21862 Alpha virt. eigenvalues -- 0.22572 0.23566 0.24138 0.24200 0.25167 Alpha virt. eigenvalues -- 0.25711 0.26202 0.26417 0.26528 0.27096 Alpha virt. eigenvalues -- 0.27605 0.27861 0.27972 0.28375 0.28488 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.04267 -0.96295 -0.91544 -0.82487 -0.80241 1 1 C 1S 0.35125 -0.27170 0.34336 0.16462 -0.29304 2 1PX 0.04433 0.07134 0.09011 -0.15799 -0.02220 3 1PY -0.07414 0.06587 0.07049 -0.04784 -0.09632 4 1PZ -0.00423 0.02694 0.03955 -0.11942 -0.06459 5 2 C 1S 0.34232 0.06949 0.40285 -0.33065 -0.05711 6 1PX -0.01483 0.17406 -0.01800 -0.10865 0.21837 7 1PY -0.02808 -0.02505 0.09114 -0.03657 -0.02220 8 1PZ -0.07137 -0.02496 -0.04047 -0.05477 -0.05398 9 3 C 1S 0.28170 0.04796 -0.34834 -0.30049 -0.24606 10 1PX -0.01774 0.16267 0.04133 0.09783 -0.17472 11 1PY 0.04082 0.00852 0.07177 0.04158 0.05462 12 1PZ -0.06868 -0.03721 0.06321 -0.06471 0.03792 13 4 C 1S 0.28608 0.33239 0.23820 -0.14188 0.38044 14 1PX -0.07551 0.02417 -0.09642 0.11297 0.09065 15 1PY -0.07525 -0.11857 0.06434 -0.11947 -0.00822 16 1PZ 0.01973 -0.02491 0.07191 -0.16457 -0.04391 17 5 C 1S 0.27318 0.33040 -0.28564 0.15783 -0.35770 18 1PX -0.03100 0.07392 0.05498 0.15042 0.03964 19 1PY 0.08802 0.12158 0.02312 0.09182 0.10083 20 1PZ 0.03126 -0.01413 -0.04477 -0.14537 -0.07570 21 6 C 1S 0.27533 0.44464 -0.06299 0.33104 0.15117 22 1PX -0.06368 -0.02747 0.01229 0.03682 0.05785 23 1PY -0.00356 -0.01547 0.13117 -0.10605 0.25036 24 1PZ 0.08319 0.09278 0.00561 -0.04988 0.00480 25 7 H 1S 0.13720 -0.10453 0.17193 0.09263 -0.14730 26 8 H 1S 0.10196 0.01663 -0.16736 -0.18372 -0.13511 27 9 H 1S 0.08629 0.11810 -0.13118 0.07935 -0.19979 28 10 H 1S 0.14019 -0.13076 0.15016 0.07635 -0.16273 29 11 H 1S 0.12959 0.02047 0.19525 -0.19799 -0.05630 30 12 H 1S 0.09044 0.12407 0.10745 -0.07688 0.21084 31 13 H 1S 0.08296 0.16665 -0.02666 0.18707 0.09223 32 14 C 1S 0.34143 -0.36701 -0.05721 0.31926 0.19079 33 1PX 0.05745 0.00312 0.01083 -0.04625 -0.05210 34 1PY 0.00769 -0.00631 0.16478 0.11201 -0.15689 35 1PZ 0.07058 -0.06016 -0.01101 -0.06045 -0.01846 36 15 H 1S 0.14600 -0.13165 -0.03008 0.15383 0.08825 37 16 H 1S 0.12621 -0.16505 -0.02523 0.18236 0.11265 38 17 C 1S 0.31174 -0.27245 -0.36872 -0.21792 0.24374 39 1PX 0.04386 0.05262 -0.05812 -0.10314 -0.13337 40 1PY 0.06912 -0.06853 0.05165 0.11184 0.01883 41 1PZ -0.02829 0.03505 -0.00382 -0.11554 -0.05490 42 18 H 1S 0.12627 -0.12894 -0.15165 -0.11616 0.12593 43 19 H 1S 0.11800 -0.10875 -0.18399 -0.10922 0.13121 44 20 Li 1S 0.10082 0.08092 -0.00599 -0.05396 -0.01822 45 1PX -0.00427 -0.00320 0.00069 0.00609 0.00392 46 1PY 0.00092 0.00108 0.00559 -0.00239 0.00722 47 1PZ -0.00553 -0.00770 0.00057 0.00093 0.00004 6 7 8 9 10 O O O O O Eigenvalues -- -0.69548 -0.66414 -0.59608 -0.56909 -0.54524 1 1 C 1S -0.22695 0.17561 -0.04724 -0.11556 0.00597 2 1PX 0.00865 -0.15467 0.18816 -0.08473 -0.30492 3 1PY -0.14137 0.04981 -0.18972 -0.10057 -0.12061 4 1PZ -0.15260 -0.14270 -0.00545 0.14820 0.20205 5 2 C 1S 0.07675 -0.30646 0.10118 0.11421 -0.06933 6 1PX 0.21877 0.01017 -0.11791 -0.04517 0.10787 7 1PY -0.03079 -0.07791 -0.19008 0.04956 -0.13111 8 1PZ -0.01211 -0.17671 -0.07672 0.37912 0.09444 9 3 C 1S 0.07752 0.32300 0.11681 0.18032 -0.04084 10 1PX 0.21662 0.03243 -0.07487 0.02799 0.15119 11 1PY 0.00201 -0.10182 0.19271 -0.07195 0.12965 12 1PZ -0.07398 0.12479 -0.00989 0.29747 0.02348 13 4 C 1S 0.09782 0.21937 -0.17603 -0.14266 0.05504 14 1PX -0.10129 0.18275 -0.21414 0.13584 0.03722 15 1PY 0.08497 -0.00513 -0.32279 -0.01346 -0.15435 16 1PZ 0.16651 -0.15241 -0.07416 0.00538 0.08877 17 5 C 1S 0.13752 -0.17771 -0.18599 -0.15528 0.06450 18 1PX -0.10651 -0.15901 -0.11963 0.06650 0.03705 19 1PY -0.09610 -0.00627 0.34647 0.00945 0.16069 20 1PZ 0.13604 0.20862 0.05172 0.04482 0.12261 21 6 C 1S -0.28305 -0.02197 0.12722 0.14672 -0.05965 22 1PX -0.12091 0.03077 -0.13035 0.24420 -0.14231 23 1PY -0.02245 0.29448 0.03779 0.01417 -0.02720 24 1PZ 0.12718 0.05749 0.05119 -0.18410 0.30761 25 7 H 1S -0.10868 0.15902 -0.11298 -0.17249 -0.15792 26 8 H 1S 0.01759 0.26608 -0.03420 0.28954 -0.05683 27 9 H 1S 0.07292 -0.15251 -0.33071 -0.08057 -0.08082 28 10 H 1S -0.19745 0.08719 -0.14126 0.03981 0.22423 29 11 H 1S 0.02552 -0.27666 -0.05909 0.32523 -0.01378 30 12 H 1S 0.04663 0.17844 -0.33550 -0.02298 -0.03213 31 13 H 1S -0.24173 -0.02137 -0.01707 0.27999 -0.26086 32 14 C 1S 0.34176 -0.01776 0.02130 0.14476 -0.01040 33 1PX -0.04153 0.02592 0.20620 -0.17477 -0.25214 34 1PY -0.00500 0.20306 -0.01036 0.02843 0.05612 35 1PZ -0.21128 -0.02097 0.00958 -0.07461 0.31195 36 15 H 1S 0.24807 -0.00528 0.07229 0.04576 -0.27261 37 16 H 1S 0.21357 -0.01295 -0.12430 0.20062 0.11879 38 17 C 1S -0.25603 -0.14665 -0.04618 -0.14132 0.00065 39 1PX 0.04354 0.18090 0.18520 0.03774 -0.20954 40 1PY 0.10940 -0.01222 0.14661 0.09379 0.18779 41 1PZ -0.18032 0.09618 -0.01011 0.08472 0.16058 42 18 H 1S -0.22190 -0.08283 -0.09497 -0.02834 0.18650 43 19 H 1S -0.13051 -0.11582 -0.13284 -0.15310 -0.12808 44 20 Li 1S 0.03772 0.02229 -0.01249 0.07723 0.04872 45 1PX -0.00557 -0.00239 -0.00438 -0.00980 -0.00650 46 1PY 0.00072 -0.00640 -0.00126 -0.00178 0.00172 47 1PZ -0.00496 -0.00226 -0.00213 -0.00007 -0.01077 11 12 13 14 15 O O O O O Eigenvalues -- -0.51587 -0.50282 -0.46417 -0.43503 -0.42300 1 1 C 1S 0.02001 -0.00519 0.01204 0.01996 -0.02858 2 1PX 0.02450 0.09895 0.28298 0.27928 0.23124 3 1PY -0.33042 -0.22171 -0.09585 0.00255 0.16328 4 1PZ 0.18090 -0.25253 0.20786 -0.09403 -0.04242 5 2 C 1S -0.03269 0.06173 0.09806 -0.04871 0.00448 6 1PX -0.16473 0.12386 -0.26420 -0.31289 -0.09987 7 1PY -0.04242 -0.08283 -0.05217 0.05179 0.11792 8 1PZ 0.03867 -0.25260 -0.21891 0.14654 -0.19129 9 3 C 1S 0.01464 -0.03084 -0.06118 -0.06814 0.11385 10 1PX -0.08478 -0.10776 0.28046 0.14656 0.21094 11 1PY 0.11282 -0.03280 -0.13888 0.02425 0.09756 12 1PZ -0.17953 0.29181 0.07184 0.19267 -0.10647 13 4 C 1S 0.06304 0.02181 0.02828 -0.03204 -0.06037 14 1PX 0.23630 -0.22674 -0.09851 0.37331 -0.04082 15 1PY 0.20171 0.07093 -0.20691 0.03336 0.36964 16 1PZ -0.05754 0.12187 -0.24872 -0.08395 -0.00729 17 5 C 1S 0.06225 -0.00091 -0.00663 0.04687 0.03935 18 1PX -0.06112 0.23620 -0.02827 0.20285 -0.19085 19 1PY -0.19438 -0.14352 -0.31537 0.15538 0.25989 20 1PZ -0.02053 -0.17301 0.15658 0.09636 0.14187 21 6 C 1S -0.07168 -0.02665 -0.00490 -0.02326 0.00491 22 1PX 0.09950 0.04354 0.05619 -0.02709 0.02460 23 1PY 0.06029 -0.13169 0.34728 -0.08463 -0.20057 24 1PZ -0.10777 -0.10000 -0.00894 0.31782 -0.23513 25 7 H 1S -0.24885 -0.00456 -0.14343 0.06776 0.11382 26 8 H 1S -0.15484 0.15886 0.10323 0.08200 -0.03098 27 9 H 1S 0.14693 0.18482 0.16864 -0.05191 -0.24899 28 10 H 1S 0.02892 -0.21980 -0.04080 -0.18418 -0.13216 29 11 H 1S -0.01121 -0.17197 -0.13224 0.09344 -0.11024 30 12 H 1S 0.24943 -0.05420 -0.14797 0.18973 0.16272 31 13 H 1S 0.06859 0.05947 0.03557 -0.22878 0.16445 32 14 C 1S 0.04593 0.03591 0.01261 0.01940 -0.00768 33 1PX 0.27557 0.03702 -0.14027 0.23111 -0.25438 34 1PY -0.04693 0.22817 -0.13527 -0.04816 -0.18546 35 1PZ 0.28594 0.12054 0.05921 -0.14536 0.12818 36 15 H 1S -0.05089 -0.06206 -0.07127 0.18717 -0.16387 37 16 H 1S -0.21941 -0.01804 0.09480 -0.14671 0.16547 38 17 C 1S 0.00742 -0.01282 -0.04696 0.00898 0.00336 39 1PX 0.18623 -0.06899 -0.28940 -0.22806 -0.13196 40 1PY 0.33395 0.15475 -0.02335 0.04160 0.21318 41 1PZ -0.07047 0.36372 -0.11904 0.12731 0.01087 42 18 H 1S -0.09961 0.24202 0.02484 0.19283 0.07779 43 19 H 1S -0.20887 -0.20883 0.08613 -0.02576 -0.12673 44 20 Li 1S -0.01953 0.00519 -0.01008 0.05443 -0.02408 45 1PX 0.00548 -0.00179 -0.00076 -0.00277 -0.00079 46 1PY 0.00227 -0.00246 -0.01083 -0.00641 -0.00995 47 1PZ 0.00423 0.00215 0.00073 -0.00669 0.00288 16 17 18 19 20 O O O O O Eigenvalues -- -0.41250 -0.40735 -0.39429 -0.37648 -0.35155 1 1 C 1S 0.02041 -0.07614 0.06078 -0.01692 0.03160 2 1PX 0.02593 0.13505 0.06459 -0.18162 0.12972 3 1PY -0.00737 0.13162 -0.44189 -0.01042 0.06521 4 1PZ 0.41734 0.15693 -0.00766 0.23630 0.10790 5 2 C 1S -0.01498 0.01082 0.05716 -0.01552 0.06285 6 1PX -0.08567 -0.18846 -0.16528 0.12539 -0.05978 7 1PY -0.02006 0.06755 -0.02462 -0.02278 -0.28091 8 1PZ -0.27188 -0.00163 -0.01764 -0.06358 -0.11686 9 3 C 1S 0.00419 0.03335 -0.01883 -0.01967 0.05310 10 1PX -0.12427 -0.30092 0.03715 0.24143 -0.07341 11 1PY -0.09185 0.06434 -0.05978 0.02624 0.27521 12 1PZ 0.29182 -0.15024 -0.12970 -0.09152 -0.09488 13 4 C 1S 0.06407 0.04334 -0.01671 0.00784 -0.02369 14 1PX -0.06566 0.03449 0.07566 -0.14837 0.14968 15 1PY 0.18371 -0.02078 0.15521 0.09746 -0.10405 16 1PZ 0.06564 -0.25534 -0.02547 0.03003 0.36994 17 5 C 1S -0.03295 0.06467 0.03314 0.03083 -0.03109 18 1PX 0.21559 -0.10443 -0.11938 -0.19851 0.20043 19 1PY 0.17574 -0.07730 0.14787 0.00784 -0.08279 20 1PZ -0.21595 -0.19465 -0.00760 0.10412 0.28367 21 6 C 1S -0.00412 0.00086 0.00510 -0.01489 -0.07205 22 1PX -0.12603 -0.23222 -0.06156 -0.00379 0.46441 23 1PY -0.25983 0.13046 -0.09855 0.01717 -0.07848 24 1PZ 0.05663 0.02854 -0.05430 -0.21303 0.14886 25 7 H 1S -0.20860 -0.03687 -0.24272 -0.14941 0.00366 26 8 H 1S 0.23207 -0.14370 -0.06029 -0.06337 -0.21441 27 9 H 1S -0.03797 0.11906 -0.12265 -0.06910 0.02929 28 10 H 1S 0.23871 0.00849 -0.10005 0.25012 0.02602 29 11 H 1S -0.24498 0.03035 0.00371 -0.06772 -0.20786 30 12 H 1S 0.11784 0.03326 0.12886 -0.01426 0.00385 31 13 H 1S -0.11443 -0.14627 0.00360 0.13927 0.13310 32 14 C 1S 0.01366 -0.02502 -0.01711 -0.02216 -0.04928 33 1PX -0.01460 -0.27282 -0.11094 0.28394 -0.12027 34 1PY -0.19145 0.02117 0.47936 0.01877 0.00512 35 1PZ -0.11013 -0.28589 -0.01059 -0.32668 -0.19559 36 15 H 1S 0.09230 0.07859 -0.08792 0.34095 0.04170 37 16 H 1S 0.03172 0.26668 0.11089 -0.19007 0.12120 38 17 C 1S -0.04492 -0.01991 -0.06275 -0.03509 0.02358 39 1PX 0.09021 0.22577 -0.00905 -0.24366 0.14130 40 1PY -0.04282 0.05070 -0.45722 -0.03202 -0.09733 41 1PZ -0.16701 0.38213 0.06692 0.27442 0.09061 42 18 H 1S -0.17759 0.14797 -0.01081 0.30745 0.00363 43 19 H 1S 0.05000 -0.23305 0.27095 -0.05345 0.02645 44 20 Li 1S -0.00980 -0.07356 -0.02842 -0.01071 0.07458 45 1PX 0.00157 0.01050 0.00404 -0.00381 -0.00244 46 1PY -0.00644 0.00276 -0.00017 -0.00254 0.00685 47 1PZ 0.00278 0.01071 0.00319 0.00022 -0.01858 21 22 23 24 25 O O V V V Eigenvalues -- -0.26211 -0.24410 0.05182 0.08944 0.09632 1 1 C 1S -0.03105 -0.04853 0.01179 0.02358 -0.02814 2 1PX -0.04200 -0.13358 0.04535 0.05973 -0.06788 3 1PY -0.06729 0.00465 -0.01148 0.00267 -0.00195 4 1PZ 0.04396 -0.05024 0.03588 0.03156 -0.03732 5 2 C 1S -0.05652 -0.00448 -0.13727 -0.09562 0.03026 6 1PX 0.05166 0.02464 0.00541 -0.02284 -0.01459 7 1PY 0.53805 -0.03351 0.63160 0.10680 -0.10586 8 1PZ -0.16571 0.04155 -0.20784 -0.02248 -0.02888 9 3 C 1S -0.05250 0.12347 0.13036 -0.11407 -0.01306 10 1PX -0.10393 0.06457 0.08991 -0.04538 -0.02945 11 1PY -0.28451 0.57284 0.42767 -0.13760 0.00081 12 1PZ -0.19041 0.24078 0.20621 -0.07257 -0.06449 13 4 C 1S -0.00685 -0.02062 0.00535 -0.02342 -0.03294 14 1PX -0.21708 -0.23407 0.15197 0.06344 -0.15029 15 1PY 0.08715 0.25603 -0.16663 -0.06555 0.14979 16 1PZ -0.16988 -0.44835 0.25312 0.13411 -0.29781 17 5 C 1S 0.02307 0.01213 -0.01690 -0.02337 -0.02442 18 1PX 0.25729 0.32558 -0.22430 0.21644 -0.27404 19 1PY 0.06168 -0.01640 -0.03237 -0.00273 -0.01017 20 1PZ 0.36744 0.20452 -0.22102 0.22518 -0.33132 21 6 C 1S 0.05208 -0.04129 0.00655 -0.01173 -0.03636 22 1PX 0.26543 -0.08050 0.03984 -0.34504 0.40715 23 1PY -0.03330 0.07685 0.07140 0.07314 -0.09998 24 1PZ 0.28218 -0.08636 0.04319 -0.30512 0.30988 25 7 H 1S -0.11397 0.00426 -0.10563 -0.01732 0.00597 26 8 H 1S -0.03706 -0.12506 -0.03974 -0.07183 0.02354 27 9 H 1S -0.08506 0.10476 0.08262 -0.02790 -0.03650 28 10 H 1S 0.02400 0.02496 -0.00594 -0.01217 0.01304 29 11 H 1S 0.07688 0.06156 0.00979 -0.03729 0.00307 30 12 H 1S -0.11196 0.02796 -0.11133 -0.01910 -0.03169 31 13 H 1S -0.00725 -0.02399 0.00664 0.00414 -0.03960 32 14 C 1S 0.05360 -0.02679 0.01970 0.01228 -0.02047 33 1PX 0.04432 -0.00428 0.01716 0.00378 -0.01144 34 1PY 0.05683 0.05430 0.10046 0.00421 -0.01048 35 1PZ 0.02542 -0.03150 0.01840 0.01803 -0.02401 36 15 H 1S 0.01316 -0.00498 -0.00009 -0.00228 -0.00190 37 16 H 1S -0.01235 -0.00324 -0.00315 0.01654 -0.01602 38 17 C 1S 0.04479 0.03428 -0.00843 0.03960 -0.03665 39 1PX 0.14311 0.04875 -0.02930 0.08810 -0.07792 40 1PY 0.03315 -0.08288 -0.00751 -0.00967 0.00672 41 1PZ 0.07097 -0.05178 -0.01733 0.02741 -0.02948 42 18 H 1S 0.00948 -0.06478 -0.01924 -0.00763 0.01760 43 19 H 1S -0.08056 0.13466 0.08486 -0.02854 -0.01273 44 20 Li 1S -0.09271 0.05484 0.09312 0.74625 0.58985 45 1PX 0.02233 -0.02133 -0.00252 0.07714 0.05990 46 1PY -0.01260 -0.02533 -0.00761 -0.00400 -0.01150 47 1PZ -0.00008 0.00347 -0.00226 0.09265 0.12135 26 27 28 29 30 V V V V V Eigenvalues -- 0.18034 0.18188 0.18772 0.19073 0.19849 1 1 C 1S -0.01423 0.00072 -0.01237 -0.12410 0.10416 2 1PX -0.05862 -0.00997 -0.09408 0.23985 0.38264 3 1PY -0.00920 -0.00550 -0.02662 0.40898 -0.06433 4 1PZ -0.03280 -0.00927 -0.06152 0.28133 0.23246 5 2 C 1S 0.03057 -0.00511 0.04600 0.00042 -0.16177 6 1PX -0.04782 -0.01387 -0.07784 0.13938 0.40993 7 1PY -0.00943 0.00234 -0.00333 -0.03925 -0.01410 8 1PZ -0.01320 -0.01020 -0.03576 0.16564 0.20343 9 3 C 1S 0.00198 0.02674 0.03599 -0.00952 -0.02528 10 1PX -0.01332 -0.03105 -0.05463 -0.01430 0.18320 11 1PY 0.00915 0.02167 0.04139 -0.00319 -0.01439 12 1PZ 0.00065 0.01252 0.01282 -0.06311 0.09806 13 4 C 1S 0.00133 -0.00325 0.00617 -0.00279 -0.00369 14 1PX -0.00423 -0.01412 0.01319 -0.01251 0.02571 15 1PY -0.00598 0.01014 -0.02521 0.03626 0.06298 16 1PZ 0.01252 -0.01708 0.06599 -0.04455 -0.09549 17 5 C 1S -0.00381 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0.00000 0.00000 36 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 20 Li 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.09620 22 1PX 0.00000 1.00925 23 1PY 0.00000 0.00000 0.95531 24 1PZ 0.00000 0.00000 0.00000 1.01654 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.86667 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 20 Li 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.92545 27 9 H 1S 0.00000 0.87832 28 10 H 1S 0.00000 0.00000 0.88745 29 11 H 1S 0.00000 0.00000 0.00000 0.94174 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.85655 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 20 Li 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 13 H 1S 0.89125 32 14 C 1S 0.00000 1.08624 33 1PX 0.00000 0.00000 1.09287 34 1PY 0.00000 0.00000 0.00000 0.98492 35 1PZ 0.00000 0.00000 0.00000 0.00000 1.07744 36 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 20 Li 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 15 H 1S 0.85645 37 16 H 1S 0.00000 0.89418 38 17 C 1S 0.00000 0.00000 1.07452 39 1PX 0.00000 0.00000 0.00000 1.00951 40 1PY 0.00000 0.00000 0.00000 0.00000 1.03558 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 20 Li 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PZ 1.06125 42 18 H 1S 0.00000 0.90070 43 19 H 1S 0.00000 0.00000 0.89294 44 20 Li 1S 0.00000 0.00000 0.00000 0.11611 45 1PX 0.00000 0.00000 0.00000 0.00000 0.00284 46 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 46 1PY 0.00262 47 1PZ 0.00000 0.00161 Gross orbital populations: 1 1 1 C 1S 1.08467 2 1PX 1.02925 3 1PY 1.05048 4 1PZ 1.09670 5 2 C 1S 1.10538 6 1PX 0.95754 7 1PY 0.95587 8 1PZ 0.99117 9 3 C 1S 1.11441 10 1PX 0.99052 11 1PY 1.25192 12 1PZ 1.06615 13 4 C 1S 1.08653 14 1PX 1.12291 15 1PY 1.10333 16 1PZ 1.24895 17 5 C 1S 1.09644 18 1PX 1.10339 19 1PY 1.03225 20 1PZ 1.09762 21 6 C 1S 1.09620 22 1PX 1.00925 23 1PY 0.95531 24 1PZ 1.01654 25 7 H 1S 0.86667 26 8 H 1S 0.92545 27 9 H 1S 0.87832 28 10 H 1S 0.88745 29 11 H 1S 0.94174 30 12 H 1S 0.85655 31 13 H 1S 0.89125 32 14 C 1S 1.08624 33 1PX 1.09287 34 1PY 0.98492 35 1PZ 1.07744 36 15 H 1S 0.85645 37 16 H 1S 0.89418 38 17 C 1S 1.07452 39 1PX 1.00951 40 1PY 1.03558 41 1PZ 1.06125 42 18 H 1S 0.90070 43 19 H 1S 0.89294 44 20 Li 1S 0.11611 45 1PX 0.00284 46 1PY 0.00262 47 1PZ 0.00161 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.261097 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.009976 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.423004 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.561704 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.329703 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.077303 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 Li 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 0.866669 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.925447 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.878318 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.887448 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.941736 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856550 13 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 Li 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.891251 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.241466 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.856449 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.894183 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.180865 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.900702 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 Li 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 C 0.000000 0.000000 4 C 0.000000 0.000000 5 C 0.000000 0.000000 6 C 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.000000 0.000000 14 C 0.000000 0.000000 15 H 0.000000 0.000000 16 H 0.000000 0.000000 17 C 0.000000 0.000000 18 H 0.000000 0.000000 19 H 0.892943 0.000000 20 Li 0.000000 0.123187 Mulliken charges: 1 1 C -0.261097 2 C -0.009976 3 C -0.423004 4 C -0.561704 5 C -0.329703 6 C -0.077303 7 H 0.133331 8 H 0.074553 9 H 0.121682 10 H 0.112552 11 H 0.058264 12 H 0.143450 13 H 0.108749 14 C -0.241466 15 H 0.143551 16 H 0.105817 17 C -0.180865 18 H 0.099298 19 H 0.107057 20 Li 0.876813 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.015213 2 C 0.048288 3 C -0.348451 4 C -0.418255 5 C -0.208021 6 C 0.031446 14 C 0.007903 17 C 0.025490 20 Li 0.876813 APT charges: 1 1 C -0.334511 2 C 0.459138 3 C -0.337922 4 C -0.797235 5 C -0.375992 6 C -0.059434 7 H 0.117123 8 H 0.032818 9 H 0.157659 10 H 0.094132 11 H 0.016301 12 H 0.182618 13 H 0.121477 14 C -0.203372 15 H 0.115143 16 H 0.095380 17 C -0.158517 18 H 0.072258 19 H 0.082223 20 Li 0.720617 Sum of APT charges = -0.00010 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.123257 2 C 0.475438 3 C -0.305104 4 C -0.614617 5 C -0.218333 6 C 0.062043 14 C 0.007151 17 C -0.004036 20 Li 0.720617 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.9618 Y= -0.2749 Z= 5.9225 Tot= 7.1307 N-N= 2.212855392635D+02 E-N=-3.899739757256D+02 KE=-2.756456727395D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.042671 -1.125349 2 O -0.962954 -1.034789 3 O -0.915441 -0.995737 4 O -0.824866 -0.887891 5 O -0.802410 -0.873816 6 O -0.695481 -0.759778 7 O -0.664135 -0.721241 8 O -0.596084 -0.655640 9 O -0.569087 -0.637666 10 O -0.545242 -0.597560 11 O -0.515873 -0.566570 12 O -0.502822 -0.545673 13 O -0.464170 -0.490222 14 O -0.435028 -0.483508 15 O -0.423000 -0.474682 16 O -0.412504 -0.464844 17 O -0.407351 -0.460441 18 O -0.394286 -0.446065 19 O -0.376484 -0.455181 20 O -0.351546 -0.414010 21 O -0.262113 -0.354399 22 O -0.244103 -0.337221 23 V 0.051819 -0.286335 24 V 0.089439 -0.224330 25 V 0.096316 -0.221429 26 V 0.180343 0.556950 27 V 0.181882 0.559875 28 V 0.187717 0.504492 29 V 0.190730 -0.183356 30 V 0.198487 -0.165259 31 V 0.214282 -0.212583 32 V 0.218622 -0.188736 33 V 0.225722 -0.194091 34 V 0.235663 -0.217654 35 V 0.241380 -0.215978 36 V 0.241997 -0.221323 37 V 0.251670 -0.225866 38 V 0.257113 -0.230063 39 V 0.262023 -0.204248 40 V 0.264173 -0.231840 41 V 0.265283 -0.252396 42 V 0.270963 -0.240088 43 V 0.276050 -0.232345 44 V 0.278611 -0.239333 45 V 0.279717 -0.236765 46 V 0.283750 -0.215691 47 V 0.284880 -0.188767 Total kinetic energy from orbitals=-2.756456727395D+01 Exact polarizability: 69.810 5.331 91.885 -13.253 -1.305 52.700 Approx polarizability: 48.699 6.633 79.311 -13.382 -1.089 41.123 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 --- -600.7192 -2.1443 -1.5772 -0.3463 1.1432 2.4053 Low frequencies --- 3.1110 58.4606 189.5928 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 53.2552137 17.6033079 40.3092431 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 -- -600.7192 58.4601 189.5928 Red. masses -- 3.1934 2.3268 3.3905 Frc consts -- 0.6790 0.0047 0.0718 IR Inten -- 90.9164 1.7147 42.6410 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.05 0.00 0.17 0.02 0.01 0.02 2 6 0.05 0.31 -0.05 0.02 0.01 0.01 0.05 -0.06 -0.06 3 6 0.04 -0.27 -0.01 -0.03 -0.01 0.01 0.03 0.03 -0.09 4 6 -0.04 0.03 -0.01 -0.06 -0.01 -0.14 0.06 -0.02 -0.07 5 6 -0.02 -0.01 -0.01 0.06 -0.06 0.13 0.07 0.00 -0.05 6 6 -0.03 0.00 -0.01 -0.01 -0.07 -0.01 0.14 -0.02 -0.02 7 1 -0.10 0.01 0.01 -0.20 0.14 0.34 0.05 -0.04 -0.05 8 1 -0.04 -0.52 -0.23 -0.11 0.08 0.09 0.05 0.00 -0.10 9 1 0.20 0.03 0.05 0.20 -0.07 0.30 0.09 -0.01 0.00 10 1 0.00 -0.06 0.04 -0.01 -0.23 0.29 0.12 0.14 0.06 11 1 0.05 0.45 -0.13 0.15 0.12 -0.05 0.07 0.00 -0.08 12 1 0.26 -0.20 0.23 -0.12 0.05 -0.30 0.02 0.02 -0.06 13 1 -0.04 0.01 -0.01 0.01 -0.13 0.01 0.23 -0.04 0.06 14 6 0.03 -0.01 0.02 0.04 0.08 -0.03 -0.20 0.03 0.14 15 1 0.03 -0.01 0.02 0.12 0.22 0.00 -0.47 0.05 -0.02 16 1 0.03 -0.02 0.02 0.06 0.08 -0.10 -0.27 0.07 0.44 17 6 0.03 0.01 0.03 0.01 -0.01 -0.14 0.01 -0.04 -0.02 18 1 0.06 0.05 0.05 -0.09 -0.15 -0.19 0.06 -0.21 0.03 19 1 -0.07 0.02 0.04 0.11 0.03 -0.27 0.07 -0.01 -0.12 20 3 -0.16 -0.05 0.04 0.00 0.10 -0.01 -0.32 0.11 0.25 4 5 6 A A A Frequencies -- 240.9162 271.6853 313.2445 Red. masses -- 3.3363 2.2805 2.2640 Frc consts -- 0.1141 0.0992 0.1309 IR Inten -- 21.7180 12.1871 4.5810 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.06 -0.07 -0.04 -0.02 0.01 -0.11 -0.06 0.08 2 6 -0.05 0.04 -0.02 0.02 0.14 -0.09 -0.01 0.01 -0.10 3 6 -0.04 -0.11 -0.07 0.00 0.13 0.11 -0.02 0.06 -0.05 4 6 -0.03 0.03 0.01 0.08 -0.01 0.07 0.03 0.01 -0.03 5 6 0.11 -0.03 0.11 -0.08 0.02 -0.01 -0.01 0.03 -0.06 6 6 0.11 0.00 0.13 0.01 -0.04 0.02 0.19 -0.02 0.07 7 1 0.06 -0.04 -0.19 -0.18 0.00 0.02 -0.34 0.08 0.25 8 1 -0.10 -0.09 -0.05 0.00 0.17 0.14 0.01 0.02 -0.08 9 1 0.32 0.00 0.26 -0.34 -0.03 -0.16 -0.12 -0.01 -0.10 10 1 -0.01 0.24 -0.12 0.01 -0.10 0.09 -0.05 -0.33 0.24 11 1 -0.07 0.02 -0.02 0.01 0.18 -0.10 0.03 0.07 -0.12 12 1 -0.08 0.08 0.00 0.25 -0.16 0.23 0.00 0.04 0.03 13 1 0.24 -0.02 0.24 -0.04 -0.04 -0.02 0.37 -0.06 0.23 14 6 -0.17 0.04 0.06 -0.06 -0.02 0.03 0.00 -0.03 -0.04 15 1 -0.36 0.03 -0.05 -0.16 0.05 -0.04 0.16 -0.04 0.05 16 1 -0.22 0.06 0.28 -0.09 -0.04 0.14 0.04 -0.07 -0.21 17 6 -0.04 0.00 -0.04 0.04 -0.10 -0.10 -0.06 0.06 0.09 18 1 0.01 -0.06 0.01 -0.12 -0.38 -0.20 0.03 0.26 0.15 19 1 -0.08 0.03 -0.09 0.32 -0.07 -0.31 -0.19 0.00 0.28 20 3 0.28 -0.10 -0.25 0.08 -0.09 -0.03 -0.01 -0.10 -0.04 7 8 9 A A A Frequencies -- 343.8608 374.2055 480.6584 Red. masses -- 6.2741 4.8459 2.2829 Frc consts -- 0.4371 0.3998 0.3107 IR Inten -- 28.4442 11.2281 17.3709 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 0.04 0.20 -0.17 0.01 0.00 0.12 -0.01 2 6 0.01 0.03 0.04 0.19 0.01 0.05 -0.04 0.01 0.03 3 6 -0.06 -0.13 -0.10 -0.19 -0.02 -0.01 0.00 -0.01 0.03 4 6 0.11 -0.09 0.18 0.12 0.18 -0.10 -0.09 0.03 -0.08 5 6 -0.14 -0.07 -0.16 -0.11 0.17 0.09 -0.07 -0.02 -0.08 6 6 0.05 -0.07 0.09 0.00 0.13 0.03 0.08 -0.03 0.09 7 1 -0.01 0.00 0.07 0.17 -0.19 -0.03 0.14 -0.02 -0.17 8 1 0.06 -0.05 -0.08 -0.14 -0.03 -0.03 0.07 -0.04 0.01 9 1 -0.20 -0.07 -0.25 0.04 0.18 0.19 -0.25 -0.04 -0.22 10 1 0.02 -0.07 0.06 0.21 -0.15 0.02 -0.05 0.33 -0.14 11 1 -0.05 0.12 0.01 0.18 0.09 0.00 0.02 0.00 0.03 12 1 0.10 -0.08 0.13 0.01 0.28 -0.30 -0.23 0.17 -0.24 13 1 0.12 -0.04 0.15 0.04 -0.05 0.05 0.27 -0.06 0.24 14 6 0.00 0.00 0.00 0.01 -0.11 0.00 0.13 0.01 0.12 15 1 0.03 0.01 0.02 0.00 -0.22 0.01 0.28 0.02 0.19 16 1 0.01 0.06 -0.04 0.03 0.11 -0.03 0.16 -0.03 -0.05 17 6 -0.08 -0.05 -0.03 -0.21 -0.14 0.00 0.03 -0.09 0.02 18 1 -0.05 -0.03 -0.01 -0.27 -0.17 -0.05 -0.07 -0.30 -0.04 19 1 -0.16 -0.02 -0.05 -0.13 -0.15 -0.03 0.14 -0.03 -0.19 20 3 0.17 0.73 -0.12 -0.04 -0.03 -0.08 -0.12 -0.03 -0.12 10 11 12 A A A Frequencies -- 574.6870 591.8438 601.1665 Red. masses -- 2.4205 5.0584 2.7644 Frc consts -- 0.4710 1.0439 0.5886 IR Inten -- 23.7713 165.3861 10.2528 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.11 0.00 0.02 -0.02 0.02 0.05 -0.06 0.02 2 6 0.03 -0.02 0.09 0.01 0.01 0.03 0.01 0.17 0.18 3 6 0.07 -0.02 0.11 0.00 0.10 -0.02 0.00 0.15 -0.15 4 6 -0.05 0.06 -0.04 0.09 -0.03 0.14 -0.08 -0.07 0.04 5 6 -0.08 -0.03 -0.03 0.14 -0.06 0.07 0.03 -0.10 -0.09 6 6 0.01 -0.02 0.11 -0.03 -0.01 -0.02 -0.02 -0.04 0.01 7 1 0.11 -0.03 0.10 -0.02 -0.01 0.04 0.14 -0.15 -0.11 8 1 -0.02 -0.19 -0.02 -0.05 0.27 0.16 0.06 0.41 0.07 9 1 -0.30 -0.04 -0.26 0.18 -0.07 0.18 0.15 -0.11 0.12 10 1 0.02 -0.19 0.00 0.01 -0.06 0.04 -0.06 0.04 -0.13 11 1 0.01 0.10 0.03 -0.07 -0.01 0.06 0.07 0.59 -0.05 12 1 -0.19 0.18 -0.26 0.19 -0.12 0.23 -0.18 0.04 -0.30 13 1 0.06 -0.05 0.15 -0.20 0.09 -0.17 0.05 0.07 0.07 14 6 -0.07 0.01 -0.12 0.01 -0.02 0.02 -0.01 -0.06 -0.01 15 1 -0.41 0.05 -0.29 0.00 -0.03 0.02 -0.03 -0.09 -0.02 16 1 -0.16 0.02 0.26 0.01 -0.01 0.03 -0.01 0.02 0.00 17 6 0.12 0.12 -0.04 0.02 0.00 0.03 -0.03 -0.02 -0.01 18 1 0.09 0.23 -0.06 0.06 0.04 0.06 0.06 0.05 0.05 19 1 0.13 0.06 0.06 0.01 -0.03 0.10 -0.04 -0.08 0.12 20 3 -0.06 0.01 -0.10 -0.46 0.04 -0.57 0.04 -0.07 0.07 13 14 15 A A A Frequencies -- 685.1801 770.8267 795.1761 Red. masses -- 2.1432 1.7750 1.5329 Frc consts -- 0.5928 0.6214 0.5711 IR Inten -- 58.9010 118.1596 17.5866 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.05 -0.02 0.05 0.00 0.00 0.01 -0.03 0.04 2 6 0.01 0.04 -0.09 0.02 0.00 -0.03 0.01 0.01 0.02 3 6 0.01 -0.06 -0.06 0.01 0.03 -0.06 -0.01 0.00 0.00 4 6 0.14 0.10 0.06 -0.07 0.13 -0.09 -0.06 0.05 -0.06 5 6 0.05 -0.12 -0.01 -0.04 -0.10 -0.05 0.15 -0.03 0.06 6 6 -0.11 0.01 0.12 -0.09 -0.01 0.10 0.04 -0.02 0.01 7 1 -0.21 0.09 0.04 -0.05 0.04 0.05 0.15 -0.12 -0.08 8 1 0.02 0.17 0.12 0.05 0.29 0.15 -0.09 0.00 0.00 9 1 -0.10 -0.07 -0.29 0.19 -0.05 0.10 -0.52 -0.06 -0.57 10 1 0.04 -0.08 0.09 0.07 -0.09 0.06 -0.01 0.15 -0.06 11 1 -0.06 -0.14 0.00 -0.01 -0.36 0.15 0.06 0.06 0.00 12 1 -0.20 0.39 -0.54 0.38 -0.28 0.47 0.15 -0.14 0.26 13 1 -0.35 0.06 -0.11 0.14 -0.05 0.28 -0.20 0.09 -0.19 14 6 0.00 0.00 0.02 0.04 -0.01 0.00 -0.03 0.00 0.00 15 1 0.02 0.01 0.03 -0.08 -0.01 -0.05 0.08 0.02 0.05 16 1 0.00 -0.03 0.01 0.00 0.04 0.13 0.01 0.08 -0.13 17 6 0.00 -0.02 0.00 0.02 -0.02 -0.01 -0.06 -0.02 -0.03 18 1 0.08 0.04 0.06 0.07 0.05 0.03 0.01 0.09 0.02 19 1 -0.12 -0.01 0.04 -0.05 -0.04 0.07 -0.17 -0.02 0.07 20 3 -0.02 -0.04 0.06 0.01 0.01 0.02 0.02 0.03 0.01 16 17 18 A A A Frequencies -- 838.1702 864.9118 885.7778 Red. masses -- 1.6381 1.5158 1.3438 Frc consts -- 0.6781 0.6681 0.6212 IR Inten -- 19.4452 1.8456 8.4826 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.07 -0.04 -0.08 0.00 0.10 0.02 -0.02 -0.03 2 6 -0.04 0.03 0.01 0.01 -0.02 -0.01 -0.02 -0.12 -0.04 3 6 -0.05 -0.03 0.00 -0.01 -0.04 0.01 0.00 -0.07 0.00 4 6 -0.05 -0.06 0.01 0.06 0.01 -0.01 -0.02 0.01 0.00 5 6 0.02 0.06 0.04 -0.07 0.04 0.01 -0.01 0.00 -0.01 6 6 0.04 0.00 -0.06 0.00 0.01 -0.01 -0.02 0.05 0.03 7 1 -0.19 0.23 0.17 0.18 -0.22 -0.20 0.06 0.08 0.08 8 1 0.03 0.18 0.16 0.00 0.22 0.21 0.07 0.34 0.31 9 1 -0.19 0.03 -0.11 0.04 0.05 0.09 0.07 0.06 -0.10 10 1 0.00 -0.25 0.06 -0.08 0.42 -0.11 0.06 -0.05 0.04 11 1 -0.02 -0.04 0.04 0.09 0.08 -0.06 0.05 0.67 -0.41 12 1 -0.13 0.02 -0.03 0.06 0.01 -0.01 -0.03 0.02 0.22 13 1 0.07 0.02 -0.02 0.05 -0.12 0.04 -0.03 0.08 0.01 14 6 0.12 -0.01 0.00 -0.01 -0.02 -0.01 0.01 0.05 0.01 15 1 -0.34 -0.01 -0.22 0.03 0.31 -0.03 0.02 -0.02 0.02 16 1 -0.03 0.10 0.52 -0.02 -0.21 0.00 0.02 0.05 0.00 17 6 -0.01 -0.10 -0.03 0.07 -0.05 -0.10 0.00 0.01 0.03 18 1 0.06 0.22 0.02 0.22 0.41 0.02 -0.03 -0.08 0.01 19 1 -0.28 -0.11 0.20 -0.23 -0.13 0.28 0.00 0.08 -0.11 20 3 -0.01 0.00 0.01 -0.01 -0.01 0.00 0.00 -0.02 -0.01 19 20 21 A A A Frequencies -- 924.7929 939.1136 989.2489 Red. masses -- 1.4549 1.6057 2.3114 Frc consts -- 0.7331 0.8344 1.3327 IR Inten -- 2.7281 3.7122 13.0208 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.01 0.16 -0.08 2 6 0.02 0.04 0.02 0.01 0.07 0.05 0.06 -0.03 0.10 3 6 0.01 -0.07 0.03 0.01 -0.10 0.04 0.07 0.02 0.07 4 6 0.03 -0.03 0.02 -0.02 0.00 -0.03 0.00 0.02 -0.02 5 6 0.06 0.01 0.03 -0.04 0.02 -0.06 -0.01 -0.01 -0.02 6 6 -0.09 0.03 -0.10 0.14 -0.01 -0.01 0.00 0.00 0.02 7 1 -0.01 0.00 0.00 0.02 0.00 0.01 -0.03 0.42 0.30 8 1 0.05 0.25 0.26 0.10 0.49 0.47 0.14 -0.17 -0.08 9 1 -0.13 0.04 -0.27 0.14 0.04 0.07 0.08 0.00 0.06 10 1 0.01 -0.03 0.01 -0.05 -0.03 -0.03 0.08 -0.13 0.11 11 1 -0.01 -0.14 0.10 -0.03 -0.34 0.23 0.09 0.20 -0.02 12 1 0.02 -0.02 -0.13 -0.02 0.01 -0.01 0.09 -0.06 -0.01 13 1 0.61 -0.10 0.49 -0.28 0.08 -0.36 -0.02 -0.01 0.00 14 6 -0.06 0.01 -0.02 -0.06 0.01 -0.04 -0.16 0.01 -0.07 15 1 0.07 -0.05 0.05 0.02 -0.05 0.01 0.14 -0.04 0.10 16 1 -0.01 0.01 -0.19 -0.02 0.03 -0.15 -0.04 -0.01 -0.41 17 6 -0.01 0.02 0.02 -0.01 0.02 0.03 -0.02 -0.17 -0.03 18 1 -0.04 -0.06 -0.01 -0.09 -0.08 -0.03 0.16 0.09 0.09 19 1 0.03 0.05 -0.07 0.05 0.06 -0.10 -0.05 -0.30 0.34 20 3 -0.01 0.00 0.00 -0.02 -0.01 0.01 -0.01 0.00 -0.02 22 23 24 A A A Frequencies -- 1008.9513 1027.3314 1081.2075 Red. masses -- 2.1114 1.8535 1.1900 Frc consts -- 1.2664 1.1526 0.8196 IR Inten -- 66.6940 8.4033 0.7979 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.09 0.04 0.08 -0.05 -0.08 0.04 0.05 -0.02 2 6 -0.06 0.03 -0.14 -0.01 0.01 0.01 0.02 -0.01 0.01 3 6 0.07 0.03 0.13 -0.03 0.00 -0.08 -0.02 -0.01 0.01 4 6 -0.06 -0.03 0.06 -0.06 -0.04 0.01 -0.03 -0.03 0.00 5 6 0.01 -0.02 -0.07 -0.06 0.07 0.07 0.01 -0.02 -0.02 6 6 -0.01 0.00 0.00 0.01 -0.01 0.02 0.01 0.02 0.01 7 1 0.07 -0.16 -0.10 -0.26 -0.04 -0.06 -0.36 -0.11 -0.18 8 1 0.04 -0.07 0.02 -0.09 0.10 0.02 -0.15 0.01 0.04 9 1 0.23 0.00 0.10 -0.23 0.00 0.05 0.07 0.03 -0.09 10 1 0.24 0.10 0.12 0.29 -0.18 0.21 0.37 0.09 0.27 11 1 -0.09 -0.14 -0.03 -0.11 -0.06 0.04 0.09 0.01 0.00 12 1 -0.27 0.16 -0.01 -0.09 -0.01 0.01 -0.07 0.01 0.05 13 1 0.07 0.27 0.07 -0.07 -0.12 -0.04 0.01 0.22 0.01 14 6 -0.02 0.08 0.02 -0.05 0.00 0.11 -0.01 -0.06 0.02 15 1 0.09 0.05 0.07 0.27 -0.04 0.24 0.06 0.23 0.01 16 1 0.06 0.58 -0.15 0.05 -0.08 -0.24 -0.03 -0.33 0.02 17 6 -0.05 -0.07 -0.05 0.11 0.04 -0.08 -0.02 0.05 -0.02 18 1 0.03 0.20 0.00 0.51 -0.01 0.23 -0.33 0.18 -0.24 19 1 -0.21 -0.08 0.14 -0.19 0.14 -0.11 0.26 -0.15 0.17 20 3 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 25 26 27 A A A Frequencies -- 1116.7939 1129.5925 1150.8780 Red. masses -- 1.7783 1.2966 1.2654 Frc consts -- 1.3068 0.9748 0.9875 IR Inten -- 0.1358 11.3923 9.7955 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.04 -0.09 0.06 -0.04 -0.01 0.01 0.01 0.00 2 6 0.04 -0.02 0.08 -0.01 0.03 -0.06 0.00 0.02 0.01 3 6 0.02 0.02 0.12 -0.03 0.01 -0.03 -0.01 -0.02 0.00 4 6 0.03 0.07 -0.01 -0.04 -0.01 0.02 0.03 0.08 0.01 5 6 0.03 -0.06 -0.07 0.01 0.01 0.01 0.01 -0.07 -0.02 6 6 0.03 -0.01 -0.05 -0.01 -0.01 0.00 0.02 -0.01 -0.09 7 1 -0.18 -0.03 -0.06 0.42 0.17 0.23 0.05 0.06 0.06 8 1 -0.13 -0.08 0.03 0.18 0.01 -0.05 -0.14 0.00 0.03 9 1 0.07 -0.09 0.12 -0.13 -0.07 0.10 -0.26 -0.26 0.29 10 1 -0.07 -0.16 -0.04 0.07 -0.02 0.00 -0.04 -0.04 -0.03 11 1 -0.22 0.10 0.02 -0.08 -0.09 0.01 -0.07 0.04 0.01 12 1 0.15 -0.05 -0.10 -0.07 0.03 -0.01 -0.40 0.44 0.52 13 1 0.11 0.21 0.02 0.01 0.16 0.02 0.07 -0.23 -0.04 14 6 0.03 0.03 0.08 -0.02 0.05 -0.04 -0.01 -0.02 0.02 15 1 0.04 0.21 0.04 0.06 0.54 -0.05 0.02 -0.05 0.04 16 1 -0.02 -0.34 0.10 -0.05 -0.53 0.00 0.00 -0.02 -0.02 17 6 -0.06 0.00 -0.05 0.00 -0.04 0.07 0.01 0.01 -0.01 18 1 0.00 0.07 0.01 -0.03 -0.11 0.04 -0.04 0.04 -0.05 19 1 -0.57 0.29 -0.27 -0.04 0.02 -0.03 0.09 -0.06 0.07 20 3 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 28 29 30 A A A Frequencies -- 1160.1831 1171.8551 1180.7313 Red. masses -- 1.2884 1.2625 1.1066 Frc consts -- 1.0218 1.0215 0.9090 IR Inten -- 4.3517 2.4076 7.2412 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.05 0.04 0.01 -0.05 -0.04 0.02 0.02 0.01 2 6 0.02 0.01 -0.06 -0.02 0.01 -0.01 0.00 0.02 0.00 3 6 -0.03 0.00 0.03 0.00 0.00 -0.01 0.03 0.04 0.03 4 6 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 5 6 -0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.01 0.01 0.01 0.00 0.00 -0.01 -0.01 0.02 7 1 0.31 0.17 0.21 0.27 0.18 0.24 0.02 0.00 0.00 8 1 -0.37 0.00 0.07 -0.29 0.02 0.04 -0.04 -0.03 -0.02 9 1 0.04 0.00 0.01 0.21 0.16 -0.24 0.42 0.28 -0.39 10 1 -0.11 -0.02 -0.07 -0.23 -0.22 -0.18 0.03 0.00 0.02 11 1 0.30 -0.08 -0.02 -0.28 0.00 0.00 0.18 -0.05 0.03 12 1 -0.06 0.02 0.00 0.09 -0.07 -0.11 -0.24 0.17 0.25 13 1 0.05 0.52 0.07 -0.02 -0.21 -0.03 -0.06 -0.47 -0.04 14 6 -0.02 -0.09 0.01 -0.01 0.01 0.12 0.00 -0.03 -0.02 15 1 -0.01 -0.42 0.06 0.13 0.09 0.16 -0.02 0.04 -0.04 16 1 -0.01 -0.21 0.00 0.02 0.01 0.02 -0.02 -0.23 0.02 17 6 0.02 0.04 -0.05 0.00 0.03 -0.05 -0.04 0.00 0.00 18 1 0.14 -0.02 0.05 -0.17 0.22 -0.16 0.07 -0.08 0.07 19 1 -0.10 0.08 -0.08 0.25 -0.20 0.25 -0.23 0.14 -0.15 20 3 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1234.6157 1246.1065 1282.9676 Red. masses -- 1.0604 1.1384 1.5285 Frc consts -- 0.9523 1.0415 1.4823 IR Inten -- 1.1982 7.4489 11.3749 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.02 0.00 -0.02 -0.04 -0.11 -0.04 2 6 -0.02 0.01 -0.01 0.01 0.00 -0.01 0.06 0.02 0.03 3 6 0.01 0.00 0.00 0.01 0.00 -0.01 -0.05 0.02 -0.02 4 6 -0.02 0.02 0.02 0.01 -0.04 -0.01 0.02 -0.03 -0.03 5 6 0.02 0.02 -0.01 0.00 0.02 0.02 -0.02 -0.01 0.03 6 6 0.00 -0.01 0.00 -0.03 0.01 0.04 -0.01 -0.02 0.00 7 1 0.18 0.09 0.14 -0.08 -0.06 -0.09 -0.38 0.20 0.28 8 1 0.31 0.01 -0.05 0.51 0.00 -0.08 0.02 -0.02 -0.04 9 1 -0.06 -0.04 0.07 -0.07 -0.03 0.07 0.12 0.11 -0.17 10 1 0.28 0.20 0.21 -0.33 -0.30 -0.23 -0.01 0.52 -0.22 11 1 -0.22 0.03 -0.01 0.45 -0.07 0.01 0.00 -0.06 0.04 12 1 0.08 -0.07 -0.11 -0.10 0.05 0.12 -0.15 0.12 0.19 13 1 -0.03 -0.25 -0.03 -0.04 0.08 0.03 0.03 0.26 0.03 14 6 0.00 -0.01 0.01 -0.03 0.01 0.06 0.02 0.12 0.01 15 1 -0.02 -0.48 0.06 0.05 0.02 0.09 -0.08 -0.26 -0.01 16 1 -0.01 -0.20 0.01 0.00 0.00 -0.05 0.01 -0.12 -0.06 17 6 0.01 0.01 -0.03 0.02 0.01 -0.03 0.03 -0.06 0.03 18 1 -0.29 0.22 -0.25 -0.26 0.24 -0.22 0.03 0.21 0.00 19 1 -0.18 0.10 -0.10 -0.11 0.06 -0.05 0.15 -0.03 -0.05 20 3 0.00 -0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1287.0015 1296.5657 1302.8866 Red. masses -- 1.4756 1.0993 1.1359 Frc consts -- 1.4400 1.0888 1.1360 IR Inten -- 11.2784 10.2026 12.6641 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.01 -0.03 0.00 0.01 0.00 0.00 -0.02 0.00 2 6 0.04 0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.01 3 6 -0.05 0.01 -0.01 0.00 0.00 0.00 -0.02 0.00 0.00 4 6 0.01 -0.01 -0.02 0.00 0.00 0.00 0.01 0.00 -0.01 5 6 -0.01 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.40 -0.30 -0.37 0.07 -0.05 -0.06 -0.10 0.02 0.03 8 1 -0.04 -0.03 -0.03 0.04 0.00 0.00 0.00 -0.01 -0.01 9 1 0.12 0.09 -0.14 0.00 -0.01 0.00 0.03 0.02 -0.03 10 1 0.14 -0.44 0.34 0.01 -0.10 0.05 -0.03 0.09 -0.07 11 1 -0.03 -0.03 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 12 1 -0.10 0.09 0.12 0.01 0.00 0.00 -0.01 0.01 0.02 13 1 0.02 0.18 0.02 0.00 0.00 0.00 0.00 0.03 0.00 14 6 0.02 0.13 0.00 -0.02 0.00 -0.04 -0.04 0.01 -0.07 15 1 -0.05 -0.27 0.01 0.34 -0.04 0.18 0.54 -0.06 0.28 16 1 0.00 -0.10 0.00 -0.11 0.00 0.38 -0.15 0.09 0.53 17 6 0.06 -0.05 0.02 -0.06 -0.04 0.01 0.06 0.02 0.00 18 1 -0.05 -0.03 -0.05 0.24 0.50 0.16 -0.15 -0.32 -0.11 19 1 0.01 -0.10 0.16 0.39 0.08 -0.41 -0.26 -0.04 0.25 20 3 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1315.0139 1333.7953 1334.5171 Red. masses -- 1.4207 2.1602 1.5868 Frc consts -- 1.4475 2.2642 1.6651 IR Inten -- 3.6057 10.0966 8.1893 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 -0.04 0.17 0.07 0.13 0.05 0.00 0.05 2 6 -0.04 0.00 -0.01 -0.07 -0.02 -0.03 0.00 -0.01 -0.02 3 6 0.06 -0.01 -0.01 -0.09 0.01 0.01 0.06 -0.02 0.03 4 6 -0.03 0.00 0.05 0.00 0.04 0.01 0.00 -0.01 -0.01 5 6 0.03 0.02 -0.05 0.02 -0.02 -0.02 0.00 0.01 0.01 6 6 0.00 0.06 0.02 0.02 -0.01 -0.03 0.00 0.00 0.01 7 1 -0.06 -0.02 -0.03 -0.36 -0.21 -0.25 -0.14 -0.10 -0.11 8 1 -0.47 0.01 0.08 -0.22 -0.07 -0.02 0.34 0.03 0.00 9 1 -0.18 -0.14 0.21 0.09 0.03 -0.06 -0.04 -0.02 0.04 10 1 0.03 0.01 -0.01 -0.36 -0.19 -0.26 -0.16 -0.06 -0.11 11 1 0.61 -0.08 0.00 -0.32 0.12 -0.05 -0.18 0.01 -0.01 12 1 0.11 -0.11 -0.16 0.11 -0.06 -0.10 -0.01 0.00 0.00 13 1 -0.05 -0.35 -0.03 0.01 -0.04 -0.04 0.00 0.02 0.01 14 6 0.01 0.12 -0.01 -0.06 0.07 -0.05 0.03 0.08 0.00 15 1 0.01 -0.14 0.02 -0.07 -0.20 0.00 -0.02 -0.30 0.02 16 1 -0.02 -0.22 0.04 -0.01 -0.26 -0.18 -0.04 -0.48 0.09 17 6 -0.02 -0.05 0.03 0.11 -0.08 0.08 -0.14 0.07 -0.10 18 1 -0.06 0.01 -0.02 -0.10 0.16 -0.08 0.26 -0.28 0.19 19 1 0.02 -0.05 0.06 -0.08 0.08 -0.12 0.22 -0.23 0.31 20 3 0.00 0.01 0.00 0.01 0.00 0.01 -0.01 -0.01 0.00 40 41 42 A A A Frequencies -- 1373.6136 1449.2846 1491.3598 Red. masses -- 2.4050 4.4151 7.4285 Frc consts -- 2.6736 5.4638 9.7346 IR Inten -- 1.6916 12.7208 50.8207 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.03 0.05 0.00 0.00 -0.07 0.06 0.00 2 6 0.11 0.00 -0.02 -0.16 -0.03 0.03 0.45 -0.11 -0.14 3 6 0.24 0.01 -0.09 0.23 0.01 -0.13 -0.04 -0.01 -0.02 4 6 0.01 -0.12 -0.07 0.02 0.21 0.09 -0.33 0.16 0.30 5 6 -0.06 0.07 0.05 -0.18 0.00 0.19 0.08 0.17 -0.06 6 6 -0.05 0.04 0.09 0.05 -0.25 -0.15 -0.03 -0.27 -0.03 7 1 -0.02 -0.06 -0.07 -0.03 0.01 -0.01 -0.17 -0.05 -0.08 8 1 -0.45 0.07 0.08 -0.07 0.07 -0.01 -0.07 0.15 0.04 9 1 -0.22 -0.03 0.12 0.15 0.20 -0.28 0.06 0.07 0.04 10 1 -0.13 -0.05 -0.07 0.08 -0.02 0.06 -0.28 -0.03 -0.25 11 1 -0.54 -0.02 0.00 0.43 0.05 0.00 -0.05 -0.04 -0.08 12 1 -0.17 0.06 0.17 0.12 0.07 -0.12 -0.21 0.07 -0.21 13 1 -0.05 0.14 0.09 0.16 0.46 0.01 -0.01 -0.26 0.05 14 6 -0.01 0.00 -0.02 0.00 0.01 0.00 0.00 -0.02 -0.01 15 1 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.01 0.01 0.01 16 1 -0.02 -0.04 0.03 -0.01 -0.09 0.01 -0.01 0.07 0.03 17 6 -0.05 -0.05 0.04 -0.06 -0.01 0.01 0.00 0.01 0.01 18 1 -0.27 0.08 -0.17 -0.19 0.03 -0.13 -0.02 0.01 0.00 19 1 -0.21 0.10 -0.12 -0.08 0.04 -0.03 0.10 -0.02 0.00 20 3 -0.01 0.00 -0.02 -0.01 -0.01 0.00 0.00 0.02 -0.02 43 44 45 A A A Frequencies -- 1581.1913 2664.1947 2666.3704 Red. masses -- 7.7412 1.0781 1.0746 Frc consts -- 11.4032 4.5084 4.5014 IR Inten -- 15.4398 5.4111 31.4095 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.01 -0.02 -0.02 0.03 0.02 0.02 -0.04 2 6 -0.19 0.02 0.10 0.00 -0.01 -0.01 0.00 0.01 0.02 3 6 -0.04 -0.06 0.04 0.00 0.01 0.00 0.00 0.02 -0.02 4 6 0.19 0.01 -0.15 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.24 0.40 -0.23 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.20 -0.41 0.15 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 0.02 0.01 0.00 0.28 -0.22 0.01 -0.36 0.28 8 1 -0.26 0.06 0.06 0.01 -0.08 0.10 0.05 -0.28 0.36 9 1 0.01 0.12 0.27 0.00 0.01 0.00 -0.01 0.02 0.00 10 1 0.11 0.01 0.10 0.24 -0.11 -0.25 -0.28 0.13 0.29 11 1 0.04 0.09 0.06 0.00 0.07 0.15 -0.01 -0.15 -0.31 12 1 -0.11 0.14 0.26 0.00 -0.01 0.00 0.01 0.01 0.00 13 1 -0.11 0.19 0.16 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.03 0.00 -0.01 -0.01 0.00 0.00 15 1 0.01 0.00 0.00 -0.17 0.04 0.32 0.04 -0.01 -0.08 16 1 0.00 -0.03 0.00 -0.23 0.01 -0.07 0.07 0.00 0.02 17 6 -0.01 0.02 0.01 -0.01 0.04 0.04 -0.01 0.03 0.03 18 1 0.01 -0.01 0.03 0.29 0.00 -0.38 0.20 0.00 -0.27 19 1 0.10 -0.03 0.03 -0.15 -0.45 -0.21 -0.11 -0.34 -0.16 20 3 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2671.3316 2681.9312 2688.9473 Red. masses -- 1.0706 1.0731 1.0852 Frc consts -- 4.5014 4.5475 4.6229 IR Inten -- 4.5551 4.4079 31.8584 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.02 0.00 0.00 -0.01 -0.01 -0.02 0.04 2 6 0.00 0.00 0.00 0.00 -0.03 -0.05 0.00 0.01 0.03 3 6 -0.01 0.04 -0.05 0.00 0.00 -0.01 0.00 0.00 0.01 4 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 5 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.18 -0.14 0.00 -0.05 0.03 0.00 0.32 -0.25 8 1 0.10 -0.53 0.68 0.01 -0.06 0.08 -0.01 0.05 -0.06 9 1 -0.01 0.03 0.01 0.00 0.01 0.00 0.00 0.00 0.00 10 1 0.14 -0.06 -0.15 -0.07 0.03 0.07 0.17 -0.08 -0.17 11 1 0.00 0.01 0.02 0.03 0.35 0.74 -0.02 -0.19 -0.40 12 1 0.00 -0.01 0.00 -0.02 -0.02 0.00 0.01 0.01 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 -0.04 0.01 0.02 -0.06 0.01 0.02 15 1 0.01 -0.01 -0.02 0.17 -0.04 -0.34 0.21 -0.06 -0.44 16 1 0.00 0.00 0.00 0.33 -0.02 0.10 0.49 -0.03 0.14 17 6 0.00 -0.02 -0.03 0.00 0.01 0.01 0.00 0.01 0.01 18 1 -0.13 0.00 0.17 0.05 0.00 -0.07 0.03 0.01 -0.05 19 1 0.09 0.27 0.13 -0.05 -0.16 -0.08 -0.06 -0.19 -0.10 20 3 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2734.2003 2735.7257 2747.8614 Red. masses -- 1.0464 1.0466 1.0503 Frc consts -- 4.6089 4.6151 4.6727 IR Inten -- 12.3015 26.8920 17.4127 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.03 -0.05 -0.01 0.00 -0.01 -0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 -0.08 0.07 0.02 0.49 -0.42 0.00 0.03 -0.03 8 1 0.01 -0.02 0.03 0.00 -0.01 0.01 0.00 -0.01 0.02 9 1 0.00 0.01 0.00 0.00 0.00 0.00 0.01 -0.02 -0.01 10 1 0.07 -0.02 -0.07 -0.48 0.18 0.53 -0.08 0.04 0.09 11 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.02 12 1 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 13 1 -0.01 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 0.01 14 6 0.01 0.01 0.00 0.01 -0.01 0.00 -0.02 0.00 -0.05 15 1 0.03 -0.01 -0.03 0.02 0.00 -0.02 -0.34 0.08 0.58 16 1 -0.17 0.01 -0.04 -0.17 0.01 -0.04 0.68 -0.04 0.15 17 6 0.04 0.03 -0.02 0.01 0.00 0.00 0.00 0.01 -0.01 18 1 -0.42 0.05 0.61 -0.05 0.01 0.07 -0.10 0.01 0.14 19 1 -0.14 -0.53 -0.29 -0.02 -0.06 -0.03 -0.01 -0.05 -0.03 20 3 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2757.9653 2768.3960 2778.2577 Red. masses -- 1.0676 1.0717 1.0739 Frc consts -- 4.7846 4.8392 4.8839 IR Inten -- 24.8732 45.2808 102.2243 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.01 0.00 -0.02 -0.02 0.00 -0.05 -0.05 0.00 5 6 0.02 -0.06 -0.02 0.02 -0.03 -0.01 0.00 0.01 0.00 6 6 -0.02 -0.01 0.03 0.04 0.00 -0.04 -0.02 -0.01 0.02 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 8 1 0.00 0.02 -0.03 0.00 0.01 -0.01 0.00 -0.01 0.01 9 1 -0.28 0.76 0.25 -0.16 0.44 0.14 0.05 -0.14 -0.05 10 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 11 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.01 0.03 12 1 -0.05 -0.06 0.00 0.28 0.32 0.00 0.59 0.68 0.01 13 1 0.34 0.01 -0.39 -0.49 -0.01 0.57 0.26 0.01 -0.31 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.01 0.00 0.02 0.00 0.00 0.00 0.01 0.00 -0.01 16 1 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 20 3 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 3 and mass 7.01600 Molecular mass: 114.10208 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 684.12265 936.119931174.20423 X 0.99899 0.01407 -0.04257 Y -0.01350 0.99982 0.01349 Z 0.04275 -0.01290 0.99900 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.12661 0.09252 0.07376 Rotational constants (GHZ): 2.63804 1.92790 1.53699 1 imaginary frequencies ignored. Zero-point vibrational energy 413819.1 (Joules/Mol) 98.90513 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 84.11 272.78 346.62 390.89 450.69 (Kelvin) 494.74 538.40 691.56 826.85 851.53 864.94 985.82 1109.05 1144.08 1205.94 1244.41 1274.44 1330.57 1351.17 1423.31 1451.65 1478.10 1555.61 1606.82 1625.23 1655.85 1669.24 1686.04 1698.81 1776.33 1792.87 1845.90 1851.71 1865.47 1874.56 1892.01 1919.03 1920.07 1976.32 2085.19 2145.73 2274.98 3833.18 3836.31 3843.45 3858.70 3868.79 3933.90 3936.09 3953.55 3968.09 3983.10 3997.29 Zero-point correction= 0.157615 (Hartree/Particle) Thermal correction to Energy= 0.165595 Thermal correction to Enthalpy= 0.166540 Thermal correction to Gibbs Free Energy= 0.125433 Sum of electronic and zero-point Energies= 0.266234 Sum of electronic and thermal Energies= 0.274214 Sum of electronic and thermal Enthalpies= 0.275158 Sum of electronic and thermal Free Energies= 0.234052 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 103.913 31.859 86.516 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.111 Rotational 0.889 2.981 28.110 Vibrational 102.135 25.897 18.294 Vibration 1 0.596 1.974 4.509 Vibration 2 0.633 1.854 2.232 Vibration 3 0.658 1.778 1.796 Vibration 4 0.675 1.725 1.585 Vibration 5 0.701 1.648 1.345 Vibration 6 0.723 1.588 1.194 Vibration 7 0.745 1.525 1.063 Vibration 8 0.837 1.293 0.708 Vibration 9 0.931 1.086 0.495 Vibration 10 0.949 1.049 0.464 Vibration 11 0.959 1.029 0.448 Q Log10(Q) Ln(Q) Total Bot 0.201768D-57 -57.695148 -132.847988 Total V=0 0.634932D+15 14.802727 34.084540 Vib (Bot) 0.135677D-70 -70.867495 -163.178437 Vib (Bot) 1 0.353300D+01 0.548143 1.262147 Vib (Bot) 2 0.105579D+01 0.023577 0.054288 Vib (Bot) 3 0.813556D+00 -0.089612 -0.206340 Vib (Bot) 4 0.710731D+00 -0.148295 -0.341461 Vib (Bot) 5 0.602518D+00 -0.220030 -0.506637 Vib (Bot) 6 0.538678D+00 -0.268671 -0.618638 Vib (Bot) 7 0.485120D+00 -0.314151 -0.723359 Vib (Bot) 8 0.347757D+00 -0.458725 -1.056252 Vib (Bot) 9 0.266566D+00 -0.574195 -1.322132 Vib (Bot) 10 0.254410D+00 -0.594466 -1.368808 Vib (Bot) 11 0.248085D+00 -0.605399 -1.393982 Vib (V=0) 0.426954D+02 1.630381 3.754091 Vib (V=0) 1 0.406820D+01 0.609403 1.403201 Vib (V=0) 2 0.166820D+01 0.222248 0.511745 Vib (V=0) 3 0.145492D+01 0.162839 0.374952 Vib (V=0) 4 0.136899D+01 0.136399 0.314071 Vib (V=0) 5 0.128296D+01 0.108214 0.249171 Vib (V=0) 6 0.123497D+01 0.091655 0.211043 Vib (V=0) 7 0.119666D+01 0.077972 0.179538 Vib (V=0) 8 0.110904D+01 0.044949 0.103498 Vib (V=0) 9 0.106662D+01 0.028010 0.064494 Vib (V=0) 10 0.106100D+01 0.025717 0.059215 Vib (V=0) 11 0.105816D+01 0.024553 0.056535 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.479066D+08 7.680396 17.684764 Rotational 0.310421D+06 5.491951 12.645684 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001842 -0.000000527 -0.000003548 2 6 -0.000001194 0.000016033 0.000006146 3 6 -0.000011547 -0.000029709 0.000001697 4 6 -0.000006927 0.000009627 0.000003910 5 6 -0.000004436 0.000018595 0.000003102 6 6 0.000009013 -0.000020182 0.000005473 7 1 -0.000003203 0.000002800 -0.000002622 8 1 -0.000002616 -0.000007209 0.000001312 9 1 0.000010438 0.000007830 -0.000002789 10 1 0.000001159 -0.000003685 -0.000002427 11 1 -0.000001382 0.000008890 0.000003279 12 1 0.000007398 -0.000004367 -0.000010572 13 1 -0.000005874 0.000001701 0.000005443 14 6 -0.000003189 -0.000004904 0.000002756 15 1 0.000003789 0.000000645 -0.000000972 16 1 0.000000930 -0.000002267 0.000005273 17 6 0.000003520 0.000005144 -0.000004284 18 1 0.000002290 0.000006383 -0.000000832 19 1 -0.000004728 -0.000002596 -0.000005365 20 3 0.000004717 -0.000002202 -0.000004978 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029709 RMS 0.000007432 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000013517 RMS 0.000004522 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 --- -0.10126 0.00071 0.00426 0.00641 0.01067 Eigenvalues --- 0.01168 0.01497 0.01737 0.01793 0.02086 Eigenvalues --- 0.02491 0.02984 0.03181 0.03344 0.03369 Eigenvalues --- 0.03530 0.03736 0.04871 0.05668 0.06088 Eigenvalues --- 0.06251 0.06395 0.07553 0.07672 0.07896 Eigenvalues --- 0.09117 0.09566 0.09895 0.10344 0.11633 Eigenvalues --- 0.12167 0.12594 0.13470 0.14994 0.18444 Eigenvalues --- 0.24404 0.25160 0.25382 0.25443 0.25570 Eigenvalues --- 0.26105 0.26490 0.26800 0.27124 0.27525 Eigenvalues --- 0.28044 0.33600 0.36658 0.37199 0.38027 Eigenvalues --- 0.41317 0.43309 0.51359 0.59783 Eigenvectors required to have negative eigenvalues: D18 D27 D44 D17 D38 1 0.33032 -0.31024 -0.24553 0.24251 0.22007 D26 D16 A29 D5 D24 1 -0.21928 0.21208 0.20834 -0.18674 -0.18101 Angle between quadratic step and forces= 73.90 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00028862 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84808 0.00000 0.00000 -0.00003 -0.00003 2.84806 R2 2.09855 0.00000 0.00000 0.00002 0.00002 2.09857 R3 2.09203 0.00000 0.00000 0.00000 0.00000 2.09202 R4 2.88533 -0.00001 0.00000 -0.00003 -0.00003 2.88530 R5 2.66108 0.00000 0.00000 -0.00006 -0.00006 2.66102 R6 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R7 2.73587 -0.00001 0.00000 -0.00001 -0.00001 2.73586 R8 2.07674 0.00000 0.00000 0.00000 0.00000 2.07674 R9 2.83898 0.00001 0.00000 0.00000 0.00000 2.83898 R10 2.68229 -0.00001 0.00000 0.00001 0.00001 2.68229 R11 2.03531 0.00000 0.00000 0.00001 0.00001 2.03532 R12 4.48488 -0.00001 0.00000 0.00013 0.00013 4.48502 R13 2.60470 0.00001 0.00000 -0.00001 -0.00001 2.60468 R14 2.04411 0.00000 0.00000 0.00001 0.00001 2.04413 R15 4.68749 0.00000 0.00000 0.00031 0.00031 4.68779 R16 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R17 4.98923 0.00000 0.00000 0.00035 0.00035 4.98958 R18 2.09432 0.00000 0.00000 -0.00001 -0.00001 2.09431 R19 2.08100 0.00000 0.00000 0.00002 0.00002 2.08102 R20 2.88723 0.00000 0.00000 -0.00001 -0.00001 2.88723 R21 2.09149 0.00000 0.00000 -0.00001 -0.00001 2.09147 R22 2.09709 0.00000 0.00000 0.00002 0.00002 2.09711 A1 1.87970 0.00000 0.00000 -0.00008 -0.00008 1.87962 A2 1.91840 0.00000 0.00000 0.00001 0.00001 1.91840 A3 1.97845 0.00000 0.00000 0.00014 0.00014 1.97859 A4 1.85637 0.00000 0.00000 0.00000 0.00000 1.85636 A5 1.91603 0.00000 0.00000 -0.00009 -0.00009 1.91594 A6 1.91076 0.00000 0.00000 0.00002 0.00002 1.91077 A7 2.15589 -0.00001 0.00000 0.00002 0.00002 2.15592 A8 1.92210 0.00000 0.00000 0.00002 0.00002 1.92212 A9 2.04965 0.00001 0.00000 0.00004 0.00004 2.04969 A10 2.01183 0.00000 0.00000 -0.00002 -0.00002 2.01181 A11 2.09704 -0.00001 0.00000 -0.00010 -0.00010 2.09694 A12 1.89947 0.00001 0.00000 -0.00001 -0.00001 1.89946 A13 2.04839 0.00000 0.00000 0.00007 0.00007 2.04846 A14 2.12587 0.00000 0.00000 -0.00002 -0.00002 2.12585 A15 1.33030 -0.00001 0.00000 -0.00017 -0.00017 1.33013 A16 2.10718 0.00000 0.00000 -0.00005 -0.00005 2.10713 A17 1.84989 0.00000 0.00000 0.00020 0.00020 1.85009 A18 2.07948 -0.00001 0.00000 -0.00002 -0.00002 2.07946 A19 2.08215 0.00000 0.00000 -0.00006 -0.00006 2.08209 A20 1.15314 -0.00001 0.00000 -0.00027 -0.00027 1.15287 A21 2.11889 0.00001 0.00000 0.00008 0.00008 2.11897 A22 2.09163 0.00000 0.00000 0.00031 0.00031 2.09193 A23 2.03610 0.00000 0.00000 0.00006 0.00006 2.03616 A24 2.10241 0.00000 0.00000 -0.00004 -0.00004 2.10237 A25 2.13245 0.00000 0.00000 -0.00004 -0.00004 2.13241 A26 2.32626 0.00000 0.00000 0.00003 0.00003 2.32629 A27 1.91932 0.00000 0.00000 0.00000 0.00000 1.91932 A28 1.94791 0.00000 0.00000 -0.00011 -0.00011 1.94781 A29 1.85631 -0.00001 0.00000 0.00021 0.00021 1.85652 A30 1.86960 0.00000 0.00000 0.00000 0.00000 1.86960 A31 1.91648 0.00000 0.00000 -0.00002 -0.00002 1.91645 A32 1.95473 0.00000 0.00000 -0.00008 -0.00008 1.95465 A33 1.94342 0.00000 0.00000 0.00013 0.00013 1.94355 A34 1.92521 0.00000 0.00000 0.00003 0.00003 1.92524 A35 1.90316 0.00000 0.00000 -0.00010 -0.00010 1.90306 A36 1.92114 0.00000 0.00000 0.00004 0.00004 1.92118 A37 1.91497 0.00000 0.00000 -0.00012 -0.00012 1.91485 A38 1.85371 0.00000 0.00000 0.00001 0.00001 1.85372 A39 1.02466 0.00000 0.00000 -0.00004 -0.00004 1.02463 D1 -0.85062 0.00000 0.00000 0.00017 0.00017 -0.85045 D2 1.70191 0.00000 0.00000 0.00032 0.00032 1.70223 D3 -2.86605 0.00000 0.00000 0.00021 0.00021 -2.86584 D4 -0.31353 0.00000 0.00000 0.00036 0.00036 -0.31316 D5 1.27260 0.00000 0.00000 0.00009 0.00009 1.27268 D6 -2.45806 0.00000 0.00000 0.00024 0.00024 -2.45783 D7 -1.26506 0.00000 0.00000 -0.00050 -0.00050 -1.26556 D8 2.94577 0.00000 0.00000 -0.00044 -0.00044 2.94533 D9 0.80911 0.00000 0.00000 -0.00041 -0.00041 0.80870 D10 0.83769 0.00000 0.00000 -0.00058 -0.00058 0.83711 D11 -1.23467 0.00000 0.00000 -0.00051 -0.00051 -1.23518 D12 2.91186 0.00000 0.00000 -0.00048 -0.00048 2.91138 D13 2.86938 0.00000 0.00000 -0.00063 -0.00063 2.86875 D14 0.79702 0.00000 0.00000 -0.00056 -0.00056 0.79646 D15 -1.33964 0.00000 0.00000 -0.00053 -0.00053 -1.34017 D16 -1.28234 -0.00001 0.00000 0.00012 0.00012 -1.28222 D17 1.92239 -0.00001 0.00000 0.00000 0.00000 1.92239 D18 -2.60730 -0.00001 0.00000 0.00014 0.00014 -2.60716 D19 2.48755 0.00000 0.00000 -0.00003 -0.00003 2.48751 D20 -0.59090 0.00000 0.00000 -0.00016 -0.00016 -0.59106 D21 1.16259 -0.00001 0.00000 -0.00002 -0.00002 1.16257 D22 -2.35753 0.00000 0.00000 -0.00002 -0.00002 -2.35754 D23 0.70676 0.00000 0.00000 0.00008 0.00008 0.70683 D24 -1.24869 0.00000 0.00000 -0.00018 -0.00018 -1.24887 D25 1.59751 0.00001 0.00000 0.00015 0.00015 1.59766 D26 -1.62139 0.00001 0.00000 0.00024 0.00024 -1.62114 D27 2.70635 0.00001 0.00000 -0.00002 -0.00002 2.70634 D28 -0.98657 -0.00001 0.00000 -0.00030 -0.00030 -0.98686 D29 -3.12493 -0.00001 0.00000 -0.00046 -0.00046 -3.12538 D30 1.12895 -0.00001 0.00000 -0.00043 -0.00043 1.12852 D31 2.92246 0.00000 0.00000 -0.00014 -0.00014 2.92232 D32 0.78410 0.00000 0.00000 -0.00030 -0.00030 0.78380 D33 -1.24521 0.00000 0.00000 -0.00027 -0.00027 -1.24548 D34 -0.47366 0.00000 0.00000 0.00002 0.00002 -0.47364 D35 2.83171 0.00000 0.00000 0.00014 0.00014 2.83186 D36 2.60551 0.00000 0.00000 0.00014 0.00014 2.60565 D37 -0.37231 0.00001 0.00000 0.00026 0.00026 -0.37204 D38 1.67864 0.00000 0.00000 0.00019 0.00019 1.67883 D39 -2.51686 0.00000 0.00000 0.00012 0.00012 -2.51674 D40 0.24146 0.00000 0.00000 -0.00014 -0.00014 0.24132 D41 -3.06696 0.00000 0.00000 -0.00027 -0.00027 -3.06723 D42 -2.82114 0.00000 0.00000 -0.00023 -0.00023 -2.82137 D43 0.15363 0.00000 0.00000 -0.00036 -0.00036 0.15327 D44 -1.79485 0.00000 0.00000 -0.00020 -0.00020 -1.79505 D45 2.54644 0.00001 0.00000 0.00007 0.00007 2.54650 D46 -0.96424 0.00000 0.00000 0.00046 0.00046 -0.96377 D47 1.17646 0.00000 0.00000 0.00062 0.00062 1.17708 D48 -3.07284 0.00000 0.00000 0.00058 0.00058 -3.07226 D49 1.11179 0.00000 0.00000 0.00058 0.00058 1.11237 D50 -3.03070 0.00000 0.00000 0.00073 0.00073 -3.02996 D51 -0.99681 0.00000 0.00000 0.00070 0.00070 -0.99612 D52 -3.09658 0.00000 0.00000 0.00051 0.00051 -3.09607 D53 -0.95589 0.00000 0.00000 0.00067 0.00067 -0.95522 D54 1.07799 0.00000 0.00000 0.00063 0.00063 1.07862 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001325 0.001800 YES RMS Displacement 0.000289 0.001200 YES Predicted change in Energy=-1.920787D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5071 -DE/DX = 0.0 ! ! R2 R(1,7) 1.1105 -DE/DX = 0.0 ! ! R3 R(1,10) 1.1071 -DE/DX = 0.0 ! ! R4 R(1,14) 1.5269 -DE/DX = 0.0 ! ! R5 R(2,4) 1.4082 -DE/DX = 0.0 ! ! R6 R(2,11) 1.0995 -DE/DX = 0.0 ! ! R7 R(3,5) 1.4478 -DE/DX = 0.0 ! ! R8 R(3,8) 1.099 -DE/DX = 0.0 ! ! R9 R(3,17) 1.5023 -DE/DX = 0.0 ! ! R10 R(4,6) 1.4194 -DE/DX = 0.0 ! ! R11 R(4,12) 1.077 -DE/DX = 0.0 ! ! R12 R(4,20) 2.3733 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3783 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0817 -DE/DX = 0.0 ! ! R15 R(5,20) 2.4805 -DE/DX = 0.0 ! ! R16 R(6,13) 1.0831 -DE/DX = 0.0 ! ! R17 R(6,20) 2.6402 -DE/DX = 0.0 ! ! R18 R(14,15) 1.1083 -DE/DX = 0.0 ! ! R19 R(14,16) 1.1012 -DE/DX = 0.0 ! ! R20 R(14,17) 1.5279 -DE/DX = 0.0 ! ! R21 R(17,18) 1.1068 -DE/DX = 0.0 ! ! R22 R(17,19) 1.1097 -DE/DX = 0.0 ! ! A1 A(2,1,7) 107.6988 -DE/DX = 0.0 ! ! A2 A(2,1,10) 109.9159 -DE/DX = 0.0 ! ! A3 A(2,1,14) 113.3568 -DE/DX = 0.0 ! ! A4 A(7,1,10) 106.362 -DE/DX = 0.0 ! ! A5 A(7,1,14) 109.7804 -DE/DX = 0.0 ! ! A6 A(10,1,14) 109.4782 -DE/DX = 0.0 ! ! A7 A(1,2,4) 123.5235 -DE/DX = 0.0 ! ! A8 A(1,2,11) 110.1284 -DE/DX = 0.0 ! ! A9 A(4,2,11) 117.4365 -DE/DX = 0.0 ! ! A10 A(5,3,8) 115.2693 -DE/DX = 0.0 ! ! A11 A(5,3,17) 120.1515 -DE/DX = 0.0 ! ! A12 A(8,3,17) 108.8317 -DE/DX = 0.0 ! ! A13 A(2,4,6) 117.3642 -DE/DX = 0.0 ! ! A14 A(2,4,12) 121.8032 -DE/DX = 0.0 ! ! A15 A(2,4,20) 76.2206 -DE/DX = 0.0 ! ! A16 A(6,4,12) 120.7323 -DE/DX = 0.0 ! ! A17 A(12,4,20) 105.9908 -DE/DX = 0.0 ! ! A18 A(3,5,6) 119.1453 -DE/DX = 0.0 ! ! A19 A(3,5,9) 119.2985 -DE/DX = 0.0 ! ! A20 A(3,5,20) 66.07 -DE/DX = 0.0 ! ! A21 A(6,5,9) 121.4034 -DE/DX = 0.0 ! ! A22 A(9,5,20) 119.8413 -DE/DX = 0.0 ! ! A23 A(4,6,5) 116.6599 -DE/DX = 0.0 ! ! A24 A(4,6,13) 120.4594 -DE/DX = 0.0 ! ! A25 A(5,6,13) 122.1802 -DE/DX = 0.0 ! ! A26 A(13,6,20) 133.2847 -DE/DX = 0.0 ! ! A27 A(1,14,15) 109.9689 -DE/DX = 0.0 ! ! A28 A(1,14,16) 111.6073 -DE/DX = 0.0 ! ! A29 A(1,14,17) 106.359 -DE/DX = 0.0 ! ! A30 A(15,14,16) 107.1201 -DE/DX = 0.0 ! ! A31 A(15,14,17) 109.806 -DE/DX = 0.0 ! ! A32 A(16,14,17) 111.9979 -DE/DX = 0.0 ! ! A33 A(3,17,14) 111.35 -DE/DX = 0.0 ! ! A34 A(3,17,18) 110.3063 -DE/DX = 0.0 ! ! A35 A(3,17,19) 109.0432 -DE/DX = 0.0 ! ! A36 A(14,17,18) 110.0734 -DE/DX = 0.0 ! ! A37 A(14,17,19) 109.7198 -DE/DX = 0.0 ! ! A38 A(18,17,19) 106.2099 -DE/DX = 0.0 ! ! A39 A(4,20,5) 58.7089 -DE/DX = 0.0 ! ! D1 D(7,1,2,4) -48.7367 -DE/DX = 0.0 ! ! D2 D(7,1,2,11) 97.5121 -DE/DX = 0.0 ! ! D3 D(10,1,2,4) -164.2126 -DE/DX = 0.0 ! ! D4 D(10,1,2,11) -17.9638 -DE/DX = 0.0 ! ! D5 D(14,1,2,4) 72.9145 -DE/DX = 0.0 ! ! D6 D(14,1,2,11) -140.8368 -DE/DX = 0.0 ! ! D7 D(2,1,14,15) -72.4826 -DE/DX = 0.0 ! ! D8 D(2,1,14,16) 168.78 -DE/DX = 0.0 ! ! D9 D(2,1,14,17) 46.3584 -DE/DX = 0.0 ! ! D10 D(7,1,14,15) 47.9962 -DE/DX = 0.0 ! ! D11 D(7,1,14,16) -70.7412 -DE/DX = 0.0 ! ! D12 D(7,1,14,17) 166.8372 -DE/DX = 0.0 ! ! D13 D(10,1,14,15) 164.4031 -DE/DX = 0.0 ! ! D14 D(10,1,14,16) 45.6657 -DE/DX = 0.0 ! ! D15 D(10,1,14,17) -76.7559 -DE/DX = 0.0 ! ! D16 D(1,2,4,6) -73.4727 -DE/DX = 0.0 ! ! D17 D(1,2,4,12) 110.1451 -DE/DX = 0.0 ! ! D18 D(1,2,4,20) -149.3873 -DE/DX = 0.0 ! ! D19 D(11,2,4,6) 142.5259 -DE/DX = 0.0 ! ! D20 D(11,2,4,12) -33.8563 -DE/DX = 0.0 ! ! D21 D(11,2,4,20) 66.6113 -DE/DX = 0.0 ! ! D22 D(8,3,5,6) -135.0762 -DE/DX = 0.0 ! ! D23 D(8,3,5,9) 40.4943 -DE/DX = 0.0 ! ! D24 D(8,3,5,20) -71.5445 -DE/DX = 0.0 ! ! D25 D(17,3,5,6) 91.5308 -DE/DX = 0.0 ! ! D26 D(17,3,5,9) -92.8987 -DE/DX = 0.0 ! ! D27 D(17,3,5,20) 155.0626 -DE/DX = 0.0 ! ! D28 D(5,3,17,14) -56.5263 -DE/DX = 0.0 ! ! D29 D(5,3,17,18) -179.0451 -DE/DX = 0.0 ! ! D30 D(5,3,17,19) 64.6841 -DE/DX = 0.0 ! ! D31 D(8,3,17,14) 167.4445 -DE/DX = 0.0 ! ! D32 D(8,3,17,18) 44.9256 -DE/DX = 0.0 ! ! D33 D(8,3,17,19) -71.3452 -DE/DX = 0.0 ! ! D34 D(2,4,6,5) -27.1387 -DE/DX = 0.0 ! ! D35 D(2,4,6,13) 162.2453 -DE/DX = 0.0 ! ! D36 D(12,4,6,5) 149.2845 -DE/DX = 0.0 ! ! D37 D(12,4,6,13) -21.3316 -DE/DX = 0.0 ! ! D38 D(2,4,20,5) 96.1788 -DE/DX = 0.0 ! ! D39 D(12,4,20,5) -144.2054 -DE/DX = 0.0 ! ! D40 D(3,5,6,4) 13.8347 -DE/DX = 0.0 ! ! D41 D(3,5,6,13) -175.7239 -DE/DX = 0.0 ! ! D42 D(9,5,6,4) -161.6393 -DE/DX = 0.0 ! ! D43 D(9,5,6,13) 8.8021 -DE/DX = 0.0 ! ! D44 D(3,5,20,4) -102.8372 -DE/DX = 0.0 ! ! D45 D(9,5,20,4) 145.9 -DE/DX = 0.0 ! ! D46 D(1,14,17,3) -55.2466 -DE/DX = 0.0 ! ! D47 D(1,14,17,18) 67.4062 -DE/DX = 0.0 ! ! D48 D(1,14,17,19) -176.061 -DE/DX = 0.0 ! ! D49 D(15,14,17,3) 63.7011 -DE/DX = 0.0 ! ! D50 D(15,14,17,18) -173.6461 -DE/DX = 0.0 ! ! D51 D(15,14,17,19) -57.1133 -DE/DX = 0.0 ! ! D52 D(16,14,17,3) -177.4211 -DE/DX = 0.0 ! ! D53 D(16,14,17,18) -54.7683 -DE/DX = 0.0 ! ! D54 D(16,14,17,19) 61.7645 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-149|Freq|RPM6|ZDO|C8H11Li1|AMS1015|12-Feb-2 018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq|| Title Card Required||0,1|C,1.321036583,-1.2283417934,0.0421338575|C,-0 .0820209347,-1.1785162925,0.5902360272|C,-0.132817952,1.1420865265,0.5 977430017|C,-1.2346187426,-1.2275086065,-0.2172867154|C,-1.1178272042, 1.1380943184,-0.4632681067|C,-1.5534878369,-0.0673079054,-0.9702605268 |H,1.3745770659,-2.0770962881,-0.6719870433|H,-0.3401311859,1.83191725 01,1.4277256422|H,-1.5478083012,2.075377144,-0.7899011041|H,2.03562941 66,-1.4595266165,0.8554477236|H,-0.1252166144,-1.6834637,1.5659578179| H,-1.886793671,-2.084616823,-0.2242227264|H,-2.2367497934,-0.127399961 2,-1.8085188176|C,1.7443422811,0.0618584237,-0.6560544412|H,1.22002290 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HE ASKED. "BEGIN AT THE BEGINNING," THE KING SAID GRAVELY, "AND GO ON TILL YOU COME TO THE END: THEN STOP." -- LEWIS CARROLL Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 12 17:05:36 2018.