Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3696. 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 03-Dec-2013 ****************************************** %chk=\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\Regioselectivity\Exo \guess3 frozen\distance2\KK_exo_distance2_frozen2_DER.chk Default route: MaxDisk=10GB ---------------------------------------------------------- # opt=(ts,modredundant,noeigen) freq am1 geom=connectivity ---------------------------------------------------------- 1/5=1,11=1,14=-1,18=120,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,11=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=700000,71=1,135=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=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- KK_exo_AM1_1_2A_der ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.36201 -0.67911 -0.66374 C -1.30574 -1.33832 0.07912 C -1.00698 -0.76177 1.42907 C -1.00801 0.76225 1.42874 C -1.30652 1.33776 0.0783 C -2.36238 0.67749 -0.66422 H -3.07229 -1.28058 -1.2459 H -1.21268 -2.434 -0.00565 H -1.7798 -1.13763 2.15334 H -1.78209 1.13734 2.15211 H -1.21393 2.43342 -0.00722 H -3.07296 1.27818 -1.24683 H -0.01461 1.14466 1.78887 H -0.01266 -1.14261 1.78829 C 1.44455 1.14204 -0.23051 C 0.25056 0.7356 -1.02302 C 0.25096 -0.73609 -1.0227 C 1.44539 -1.14149 -0.23027 H 0.04874 1.28881 -1.94989 H 0.04933 -1.28985 -1.94928 O 1.92829 2.21472 0.09604 O 1.93008 -2.21376 0.0962 O 2.11963 0.00056 0.23747 Add virtual bond connecting atoms C16 and C5 Dist= 3.78D+00. Add virtual bond connecting atoms C17 and C2 Dist= 3.78D+00. The following ModRedundant input section has been read: B 2 17 D B 5 16 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4499 estimate D2E/DX2 ! ! R2 R(1,6) 1.3566 estimate D2E/DX2 ! ! R3 R(1,7) 1.0978 estimate D2E/DX2 ! ! R4 R(2,3) 1.498 estimate D2E/DX2 ! ! R5 R(2,8) 1.1029 estimate D2E/DX2 ! ! R6 R(2,17) 2.0 calc D2E/DXDY, step= 0.0026 ! ! R7 R(3,4) 1.524 estimate D2E/DX2 ! ! R8 R(3,9) 1.1239 estimate D2E/DX2 ! ! R9 R(3,14) 1.1237 estimate D2E/DX2 ! ! R10 R(4,5) 1.498 estimate D2E/DX2 ! ! R11 R(4,10) 1.1239 estimate D2E/DX2 ! ! R12 R(4,13) 1.1237 estimate D2E/DX2 ! ! R13 R(5,6) 1.4499 estimate D2E/DX2 ! ! R14 R(5,11) 1.1029 estimate D2E/DX2 ! ! R15 R(5,16) 2.0 calc D2E/DXDY, step= 0.0026 ! ! R16 R(6,12) 1.0978 estimate D2E/DX2 ! ! R17 R(15,16) 1.4896 estimate D2E/DX2 ! ! R18 R(15,21) 1.2212 estimate D2E/DX2 ! ! R19 R(15,23) 1.4063 estimate D2E/DX2 ! ! R20 R(16,17) 1.4717 estimate D2E/DX2 ! ! R21 R(16,19) 1.0981 estimate D2E/DX2 ! ! R22 R(17,18) 1.4896 estimate D2E/DX2 ! ! R23 R(17,20) 1.0981 estimate D2E/DX2 ! ! R24 R(18,22) 1.2212 estimate D2E/DX2 ! ! R25 R(18,23) 1.4063 estimate D2E/DX2 ! ! A1 A(2,1,6) 117.0682 estimate D2E/DX2 ! ! A2 A(2,1,7) 119.6008 estimate D2E/DX2 ! ! A3 A(6,1,7) 123.1972 estimate D2E/DX2 ! ! A4 A(1,2,3) 115.5963 estimate D2E/DX2 ! ! A5 A(1,2,8) 118.2805 estimate D2E/DX2 ! ! A6 A(1,2,17) 98.5042 estimate D2E/DX2 ! ! A7 A(3,2,8) 115.7725 estimate D2E/DX2 ! ! A8 A(3,2,17) 103.0227 estimate D2E/DX2 ! ! A9 A(8,2,17) 101.0185 estimate D2E/DX2 ! ! A10 A(2,3,4) 112.6158 estimate D2E/DX2 ! ! A11 A(2,3,9) 108.3547 estimate D2E/DX2 ! ! A12 A(2,3,14) 109.5185 estimate D2E/DX2 ! ! A13 A(4,3,9) 109.5177 estimate D2E/DX2 ! ! A14 A(4,3,14) 109.8509 estimate D2E/DX2 ! ! A15 A(9,3,14) 106.8042 estimate D2E/DX2 ! ! A16 A(3,4,5) 112.6131 estimate D2E/DX2 ! ! A17 A(3,4,10) 109.5158 estimate D2E/DX2 ! ! A18 A(3,4,13) 109.8546 estimate D2E/DX2 ! ! A19 A(5,4,10) 108.3465 estimate D2E/DX2 ! ! A20 A(5,4,13) 109.5318 estimate D2E/DX2 ! ! A21 A(10,4,13) 106.7997 estimate D2E/DX2 ! ! A22 A(4,5,6) 115.5846 estimate D2E/DX2 ! ! A23 A(4,5,11) 115.7752 estimate D2E/DX2 ! ! A24 A(4,5,16) 103.039 estimate D2E/DX2 ! ! A25 A(6,5,11) 118.2835 estimate D2E/DX2 ! ! A26 A(6,5,16) 98.5021 estimate D2E/DX2 ! ! A27 A(11,5,16) 101.0139 estimate D2E/DX2 ! ! A28 A(1,6,5) 117.066 estimate D2E/DX2 ! ! A29 A(1,6,12) 123.1981 estimate D2E/DX2 ! ! A30 A(5,6,12) 119.6024 estimate D2E/DX2 ! ! A31 A(16,15,21) 134.3832 estimate D2E/DX2 ! ! A32 A(16,15,23) 109.8985 estimate D2E/DX2 ! ! A33 A(21,15,23) 115.7116 estimate D2E/DX2 ! ! A34 A(5,16,15) 104.4138 estimate D2E/DX2 ! ! A35 A(5,16,17) 107.5278 estimate D2E/DX2 ! ! A36 A(5,16,19) 99.7895 estimate D2E/DX2 ! ! A37 A(15,16,17) 105.8137 estimate D2E/DX2 ! ! A38 A(15,16,19) 117.3174 estimate D2E/DX2 ! ! A39 A(17,16,19) 120.2665 estimate D2E/DX2 ! ! A40 A(2,17,16) 107.5189 estimate D2E/DX2 ! ! A41 A(2,17,18) 104.4243 estimate D2E/DX2 ! ! A42 A(2,17,20) 99.7929 estimate D2E/DX2 ! ! A43 A(16,17,18) 105.8125 estimate D2E/DX2 ! ! A44 A(16,17,20) 120.2675 estimate D2E/DX2 ! ! A45 A(18,17,20) 117.3139 estimate D2E/DX2 ! ! A46 A(17,18,22) 134.3819 estimate D2E/DX2 ! ! A47 A(17,18,23) 109.8987 estimate D2E/DX2 ! ! A48 A(22,18,23) 115.7128 estimate D2E/DX2 ! ! A49 A(15,23,18) 108.5622 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 43.6483 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -172.7236 estimate D2E/DX2 ! ! D3 D(6,1,2,17) -65.2726 estimate D2E/DX2 ! ! D4 D(7,1,2,3) -140.4207 estimate D2E/DX2 ! ! D5 D(7,1,2,8) 3.2074 estimate D2E/DX2 ! ! D6 D(7,1,2,17) 110.6583 estimate D2E/DX2 ! ! D7 D(2,1,6,5) -0.0059 estimate D2E/DX2 ! ! D8 D(2,1,6,12) 175.7695 estimate D2E/DX2 ! ! D9 D(7,1,6,5) -175.7776 estimate D2E/DX2 ! ! D10 D(7,1,6,12) -0.0022 estimate D2E/DX2 ! ! D11 D(1,2,3,4) -41.7183 estimate D2E/DX2 ! ! D12 D(1,2,3,9) 79.5833 estimate D2E/DX2 ! ! D13 D(1,2,3,14) -164.2631 estimate D2E/DX2 ! ! D14 D(8,2,3,4) 173.7271 estimate D2E/DX2 ! ! D15 D(8,2,3,9) -64.9713 estimate D2E/DX2 ! ! D16 D(8,2,3,14) 51.1823 estimate D2E/DX2 ! ! D17 D(17,2,3,4) 64.488 estimate D2E/DX2 ! ! D18 D(17,2,3,9) -174.2104 estimate D2E/DX2 ! ! D19 D(17,2,3,14) -58.0568 estimate D2E/DX2 ! ! D20 D(1,2,17,16) 58.0203 estimate D2E/DX2 ! ! D21 D(1,2,17,18) 170.1209 estimate D2E/DX2 ! ! D22 D(1,2,17,20) -68.1973 estimate D2E/DX2 ! ! D23 D(3,2,17,16) -60.8577 estimate D2E/DX2 ! ! D24 D(3,2,17,18) 51.243 estimate D2E/DX2 ! ! D25 D(3,2,17,20) 172.9247 estimate D2E/DX2 ! ! D26 D(8,2,17,16) 179.1626 estimate D2E/DX2 ! ! D27 D(8,2,17,18) -68.7367 estimate D2E/DX2 ! ! D28 D(8,2,17,20) 52.9451 estimate D2E/DX2 ! ! D29 D(2,3,4,5) -0.0439 estimate D2E/DX2 ! ! D30 D(2,3,4,10) 120.5792 estimate D2E/DX2 ! ! D31 D(2,3,4,13) -122.4197 estimate D2E/DX2 ! ! D32 D(9,3,4,5) -120.6806 estimate D2E/DX2 ! ! D33 D(9,3,4,10) -0.0574 estimate D2E/DX2 ! ! D34 D(9,3,4,13) 116.9436 estimate D2E/DX2 ! ! D35 D(14,3,4,5) 122.314 estimate D2E/DX2 ! ! D36 D(14,3,4,10) -117.0629 estimate D2E/DX2 ! ! D37 D(14,3,4,13) -0.0618 estimate D2E/DX2 ! ! D38 D(3,4,5,6) 41.7842 estimate D2E/DX2 ! ! D39 D(3,4,5,11) -173.6689 estimate D2E/DX2 ! ! D40 D(3,4,5,16) -64.4245 estimate D2E/DX2 ! ! D41 D(10,4,5,6) -79.5075 estimate D2E/DX2 ! ! D42 D(10,4,5,11) 65.0394 estimate D2E/DX2 ! ! D43 D(10,4,5,16) 174.2838 estimate D2E/DX2 ! ! D44 D(13,4,5,6) 164.3416 estimate D2E/DX2 ! ! D45 D(13,4,5,11) -51.1116 estimate D2E/DX2 ! ! D46 D(13,4,5,16) 58.1329 estimate D2E/DX2 ! ! D47 D(4,5,6,1) -43.6603 estimate D2E/DX2 ! ! D48 D(4,5,6,12) 140.4052 estimate D2E/DX2 ! ! D49 D(11,5,6,1) 172.7199 estimate D2E/DX2 ! ! D50 D(11,5,6,12) -3.2146 estimate D2E/DX2 ! ! D51 D(16,5,6,1) 65.2746 estimate D2E/DX2 ! ! D52 D(16,5,6,12) -110.6599 estimate D2E/DX2 ! ! D53 D(4,5,16,15) -51.2424 estimate D2E/DX2 ! ! D54 D(4,5,16,17) 60.8585 estimate D2E/DX2 ! ! D55 D(4,5,16,19) -172.9229 estimate D2E/DX2 ! ! D56 D(6,5,16,15) -170.112 estimate D2E/DX2 ! ! D57 D(6,5,16,17) -58.0111 estimate D2E/DX2 ! ! D58 D(6,5,16,19) 68.2075 estimate D2E/DX2 ! ! D59 D(11,5,16,15) 68.7443 estimate D2E/DX2 ! ! D60 D(11,5,16,17) -179.1547 estimate D2E/DX2 ! ! D61 D(11,5,16,19) -52.9361 estimate D2E/DX2 ! ! D62 D(21,15,16,5) -66.3717 estimate D2E/DX2 ! ! D63 D(21,15,16,17) -179.6989 estimate D2E/DX2 ! ! D64 D(21,15,16,19) 42.918 estimate D2E/DX2 ! ! D65 D(23,15,16,5) 112.6109 estimate D2E/DX2 ! ! D66 D(23,15,16,17) -0.7163 estimate D2E/DX2 ! ! D67 D(23,15,16,19) -138.0994 estimate D2E/DX2 ! ! D68 D(16,15,23,18) 1.1952 estimate D2E/DX2 ! ! D69 D(21,15,23,18) -179.6118 estimate D2E/DX2 ! ! D70 D(5,16,17,2) -0.0061 estimate D2E/DX2 ! ! D71 D(5,16,17,18) -111.1608 estimate D2E/DX2 ! ! D72 D(5,16,17,20) 112.9939 estimate D2E/DX2 ! ! D73 D(15,16,17,2) 111.1411 estimate D2E/DX2 ! ! D74 D(15,16,17,18) -0.0136 estimate D2E/DX2 ! ! D75 D(15,16,17,20) -135.859 estimate D2E/DX2 ! ! D76 D(19,16,17,2) -113.0078 estimate D2E/DX2 ! ! D77 D(19,16,17,18) 135.8375 estimate D2E/DX2 ! ! D78 D(19,16,17,20) -0.0078 estimate D2E/DX2 ! ! D79 D(2,17,18,22) 66.4123 estimate D2E/DX2 ! ! D80 D(2,17,18,23) -112.5817 estimate D2E/DX2 ! ! D81 D(16,17,18,22) 179.7335 estimate D2E/DX2 ! ! D82 D(16,17,18,23) 0.7395 estimate D2E/DX2 ! ! D83 D(20,17,18,22) -42.8866 estimate D2E/DX2 ! ! D84 D(20,17,18,23) 138.1194 estimate D2E/DX2 ! ! D85 D(17,18,23,15) -1.2042 estimate D2E/DX2 ! ! D86 D(22,18,23,15) 179.5938 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.362009 -0.679106 -0.663740 2 6 0 -1.305739 -1.338317 0.079118 3 6 0 -1.006983 -0.761773 1.429066 4 6 0 -1.008013 0.762254 1.428743 5 6 0 -1.306518 1.337757 0.078304 6 6 0 -2.362380 0.677489 -0.664218 7 1 0 -3.072292 -1.280582 -1.245904 8 1 0 -1.212681 -2.434005 -0.005654 9 1 0 -1.779804 -1.137628 2.153343 10 1 0 -1.782087 1.137338 2.152106 11 1 0 -1.213931 2.433423 -0.007219 12 1 0 -3.072961 1.278179 -1.246826 13 1 0 -0.014614 1.144657 1.788872 14 1 0 -0.012657 -1.142614 1.788291 15 6 0 1.444551 1.142035 -0.230515 16 6 0 0.250560 0.735601 -1.023025 17 6 0 0.250964 -0.736094 -1.022696 18 6 0 1.445387 -1.141492 -0.230275 19 1 0 0.048744 1.288812 -1.949890 20 1 0 0.049329 -1.289848 -1.949278 21 8 0 1.928291 2.214721 0.096035 22 8 0 1.930083 -2.213763 0.096196 23 8 0 2.119629 0.000561 0.237466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449864 0.000000 3 C 2.494547 1.498004 0.000000 4 C 2.879116 2.514464 1.524028 0.000000 5 C 2.394248 2.676074 2.514419 1.497997 0.000000 6 C 1.356595 2.394267 2.879308 2.494391 1.449875 7 H 1.097812 2.209011 3.419083 3.948186 3.424498 8 H 2.198568 1.102895 2.212937 3.509338 3.773862 9 H 2.912930 2.137153 1.123876 2.174916 3.264555 10 H 3.400701 3.263902 2.174902 1.123892 2.137052 11 H 3.381854 3.773845 3.509277 2.212961 1.102892 12 H 2.162501 3.424509 3.948426 3.418898 2.209036 13 H 3.853788 3.279546 2.179159 1.123728 2.152289 14 H 3.427353 2.152123 1.123729 2.179112 3.278776 15 C 4.241950 3.716466 3.519760 2.985371 2.775258 16 C 2.992657 2.817432 3.136286 2.756063 2.000001 17 C 2.638130 1.999998 2.755762 3.136818 2.817589 18 C 3.859788 2.775457 2.985250 3.520761 3.716836 19 H 3.367286 3.585151 4.091063 3.578989 2.439815 20 H 2.800029 2.439867 3.578807 4.091469 3.585207 21 O 5.230504 4.804510 4.387747 3.536616 3.351622 22 O 4.621117 3.352199 3.537113 4.389164 4.805122 23 O 4.621601 3.681143 3.431730 3.432413 3.681291 6 7 8 9 10 6 C 0.000000 7 H 2.162493 0.000000 8 H 3.381849 2.515304 0.000000 9 H 3.401866 3.639484 2.581374 0.000000 10 H 2.912024 4.365483 4.211252 2.274968 0.000000 11 H 2.198610 4.333783 4.867428 4.211965 2.581728 12 H 1.097810 2.558762 4.333758 4.366868 3.638534 13 H 3.427521 4.943789 4.178817 2.908189 1.804426 14 H 3.853411 4.311235 2.515152 1.804466 2.908853 15 C 3.859615 5.225128 4.460887 4.612604 4.010997 16 C 2.638100 3.893073 3.636278 4.209594 3.791372 17 C 2.992707 3.374955 2.461612 3.791105 4.209800 18 C 4.242180 4.632524 2.964182 4.010426 4.613610 19 H 2.800034 4.103444 4.385272 5.105656 4.494581 20 H 3.367214 3.199896 2.584461 4.494486 5.105553 21 O 4.620706 6.246902 5.611301 5.405620 4.376653 22 O 5.230947 5.262681 3.152118 4.376435 5.407111 23 O 4.621652 5.549573 4.134067 4.491285 4.492382 11 12 13 14 15 11 H 0.000000 12 H 2.515393 0.000000 13 H 2.515000 4.311239 0.000000 14 H 4.177913 4.943444 2.287272 0.000000 15 C 2.963962 4.632423 2.491404 3.379150 0.000000 16 C 2.461543 3.374947 2.853841 3.391235 1.489590 17 C 3.636338 3.893073 3.393033 2.852438 2.362112 18 C 4.461137 5.225290 3.381573 2.490082 2.283527 19 H 2.584270 3.199915 3.742076 4.459776 2.219475 20 H 4.385221 4.103279 4.461465 3.740982 3.288594 21 O 3.151517 5.262405 2.790271 4.231159 1.221185 22 O 5.611761 6.247225 4.233909 2.790123 3.406445 23 O 4.134164 5.549633 2.875902 2.873771 1.406306 16 17 18 19 20 16 C 0.000000 17 C 1.471696 0.000000 18 C 2.362106 1.489606 0.000000 19 H 1.098112 2.236253 3.288474 0.000000 20 H 2.236265 1.098114 2.219451 2.578660 0.000000 21 O 2.500974 3.573835 3.406440 2.928449 4.471667 22 O 3.573822 2.500972 1.221180 4.471458 2.928279 23 O 2.371190 2.371197 1.406296 3.276076 3.276148 21 22 23 21 O 0.000000 22 O 4.428484 0.000000 23 O 2.226907 2.226908 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.362009 -0.679106 -0.663740 2 6 0 -1.305739 -1.338317 0.079118 3 6 0 -1.006983 -0.761773 1.429066 4 6 0 -1.008013 0.762254 1.428743 5 6 0 -1.306517 1.337757 0.078304 6 6 0 -2.362380 0.677489 -0.664218 7 1 0 -3.072292 -1.280582 -1.245904 8 1 0 -1.212681 -2.434005 -0.005654 9 1 0 -1.779804 -1.137628 2.153343 10 1 0 -1.782087 1.137338 2.152106 11 1 0 -1.213931 2.433423 -0.007219 12 1 0 -3.072961 1.278179 -1.246826 13 1 0 -0.014614 1.144657 1.788872 14 1 0 -0.012657 -1.142614 1.788291 15 6 0 1.444551 1.142035 -0.230515 16 6 0 0.250560 0.735601 -1.023025 17 6 0 0.250964 -0.736094 -1.022696 18 6 0 1.445387 -1.141492 -0.230275 19 1 0 0.048744 1.288812 -1.949890 20 1 0 0.049329 -1.289848 -1.949278 21 8 0 1.928291 2.214721 0.096035 22 8 0 1.930082 -2.213763 0.096196 23 8 0 2.119629 0.000561 0.237466 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2423712 0.8664996 0.6629982 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.8949199782 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.694810361393E-01 A.U. after 16 cycles NFock= 15 Conv=0.32D-08 -V/T= 0.9985 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55200 -1.45667 -1.44221 -1.36515 -1.21736 Alpha occ. eigenvalues -- -1.19257 -1.17205 -0.97228 -0.88012 -0.87843 Alpha occ. eigenvalues -- -0.83386 -0.79907 -0.67597 -0.66169 -0.65696 Alpha occ. eigenvalues -- -0.65481 -0.62939 -0.58883 -0.58296 -0.56119 Alpha occ. eigenvalues -- -0.55615 -0.54175 -0.53875 -0.52545 -0.52303 Alpha occ. eigenvalues -- -0.48425 -0.47407 -0.45332 -0.45166 -0.44588 Alpha occ. eigenvalues -- -0.42942 -0.42349 -0.37357 -0.36816 Alpha virt. eigenvalues -- -0.02166 -0.00185 0.02699 0.05754 0.06891 Alpha virt. eigenvalues -- 0.06892 0.09898 0.11010 0.11587 0.11832 Alpha virt. eigenvalues -- 0.11984 0.12493 0.12796 0.12852 0.14209 Alpha virt. eigenvalues -- 0.14621 0.14709 0.15186 0.15448 0.15487 Alpha virt. eigenvalues -- 0.15850 0.16132 0.16819 0.17804 0.18913 Alpha virt. eigenvalues -- 0.19679 0.22835 0.23238 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.153637 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.035130 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.159873 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.159885 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.035139 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153632 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 0.857146 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.867837 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.899105 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.899124 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.867831 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857144 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 0.892151 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.892183 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.684838 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.206522 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.206536 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.684846 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.845083 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.845087 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.267315 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.267304 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.262652 Mulliken charges: 1 1 C -0.153637 2 C -0.035130 3 C -0.159873 4 C -0.159885 5 C -0.035139 6 C -0.153632 7 H 0.142854 8 H 0.132163 9 H 0.100895 10 H 0.100876 11 H 0.132169 12 H 0.142856 13 H 0.107849 14 H 0.107817 15 C 0.315162 16 C -0.206522 17 C -0.206536 18 C 0.315154 19 H 0.154917 20 H 0.154913 21 O -0.267315 22 O -0.267304 23 O -0.262652 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.010784 2 C 0.097032 3 C 0.048839 4 C 0.048840 5 C 0.097031 6 C -0.010776 15 C 0.315162 16 C -0.051605 17 C -0.051623 18 C 0.315154 21 O -0.267315 22 O -0.267304 23 O -0.262652 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.7148 Y= -0.0016 Z= -1.6374 Tot= 5.9447 N-N= 4.698949199782D+02 E-N=-8.420803262635D+02 KE=-4.712349637943D+01 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 -0.000000132 0.000017682 -0.000004486 2 6 0.038058300 0.014713390 -0.026910812 3 6 0.000005037 0.000002065 -0.000023971 4 6 -0.000000195 -0.000000659 -0.000011083 5 6 0.038062259 -0.014715591 -0.026907320 6 6 0.000001500 -0.000016575 -0.000004656 7 1 0.000002849 0.000000027 0.000000431 8 1 -0.000000137 -0.000000060 -0.000003189 9 1 -0.000001238 -0.000002850 0.000003939 10 1 0.000001384 0.000002927 0.000005215 11 1 -0.000003034 0.000000243 -0.000001712 12 1 0.000002724 0.000000076 0.000000670 13 1 0.000003703 -0.000001488 -0.000004094 14 1 0.000000697 -0.000004335 0.000023127 15 6 -0.000002820 0.000002380 0.000003650 16 6 -0.038064591 0.014736385 0.026921530 17 6 -0.038049974 -0.014732331 0.026919596 18 6 -0.000013153 0.000002589 -0.000013369 19 1 0.000003042 -0.000005841 -0.000002751 20 1 0.000000895 0.000008011 -0.000002325 21 8 -0.000000579 -0.000009472 -0.000004531 22 8 0.000000261 0.000000309 0.000005641 23 8 -0.000006795 0.000003118 0.000010500 ------------------------------------------------------------------- Cartesian Forces: Max 0.038064591 RMS 0.011769988 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047735077 RMS 0.005401154 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00059796 RMS(Int)= 0.00015119 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00015119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.361413 -0.678952 -0.664075 2 6 0 -1.304833 -1.337990 0.078549 3 6 0 -1.006267 -0.761604 1.428631 4 6 0 -1.007764 0.762373 1.428653 5 6 0 -1.306625 1.337876 0.078359 6 6 0 -2.362259 0.677589 -0.664321 7 1 0 -3.071534 -1.280567 -1.246295 8 1 0 -1.211474 -2.433636 -0.006426 9 1 0 -1.778943 -1.137783 2.152894 10 1 0 -1.781838 1.137243 2.152127 11 1 0 -1.214263 2.433572 -0.007023 12 1 0 -3.072975 1.278181 -1.246865 13 1 0 -0.014407 1.144899 1.788765 14 1 0 -0.011821 -1.142277 1.787703 15 6 0 1.444163 1.141850 -0.230352 16 6 0 0.250099 0.735526 -1.022773 17 6 0 0.249992 -0.736271 -1.022095 18 6 0 1.444407 -1.141702 -0.229646 19 1 0 0.048417 1.288615 -1.949740 20 1 0 0.048180 -1.290112 -1.948586 21 8 0 1.928152 2.214482 0.096003 22 8 0 1.928942 -2.214004 0.096964 23 8 0 2.118935 0.000297 0.237852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449891 0.000000 3 C 2.494529 1.498026 0.000000 4 C 2.879114 2.514468 1.523978 0.000000 5 C 2.394030 2.675866 2.514213 1.497937 0.000000 6 C 1.356541 2.394277 2.879312 2.494471 1.449798 7 H 1.097812 2.209014 3.419047 3.948176 3.424303 8 H 2.198585 1.102895 2.212959 3.509333 3.773664 9 H 2.912922 2.137234 1.123876 2.174819 3.264302 10 H 3.400804 3.264052 2.174990 1.123892 2.136958 11 H 3.381638 3.773619 3.509062 2.212852 1.102892 12 H 2.162483 3.424529 3.948454 3.418999 2.209021 13 H 3.853738 3.279447 2.179045 1.123728 2.152338 14 H 3.427312 2.152066 1.123729 2.179107 3.278647 15 C 4.240973 3.715105 3.518518 2.984669 2.774990 16 C 2.991556 2.816059 3.135161 2.755436 1.999677 17 C 2.636456 1.997739 2.754067 3.135928 2.817116 18 C 3.858385 2.773415 2.983313 3.519744 3.716363 19 H 3.366235 3.583894 4.090128 3.578545 2.439621 20 H 2.798146 2.437666 3.577258 4.090654 3.584735 21 O 5.229728 4.803390 4.386776 3.536125 3.351498 22 O 4.619817 3.350378 3.535286 4.388217 4.804694 23 O 4.620430 3.679480 3.430063 3.431474 3.680899 6 7 8 9 10 6 C 0.000000 7 H 2.162438 0.000000 8 H 3.381841 2.515286 0.000000 9 H 3.401843 3.639460 2.581457 0.000000 10 H 2.912138 4.365592 4.211394 2.275028 0.000000 11 H 2.198502 4.333599 4.867208 4.211732 2.581576 12 H 1.097810 2.558748 4.333758 4.366894 3.638687 13 H 3.427597 4.943733 4.178707 2.908061 1.804412 14 H 3.853425 4.311161 2.515090 1.804469 2.908948 15 C 3.859109 5.224152 4.459445 4.611400 4.010401 16 C 2.637472 3.892022 3.634934 4.208463 3.790796 17 C 2.991798 3.373286 2.459372 3.789241 4.208809 18 C 4.241399 4.631045 2.961862 4.008304 4.612493 19 H 2.799467 4.102393 4.383942 5.104730 4.494225 20 H 3.366214 3.197799 2.581930 4.492630 5.104592 21 O 4.620364 6.246118 5.610058 5.404724 4.376313 22 O 5.230226 5.261217 3.149784 4.374187 5.405963 23 O 4.621011 5.548357 4.132230 4.489551 4.491451 11 12 13 14 15 11 H 0.000000 12 H 2.515343 0.000000 13 H 2.514992 4.311340 0.000000 14 H 4.177750 4.943469 2.287177 0.000000 15 C 2.964060 4.632108 2.490838 3.377820 0.000000 16 C 2.461598 3.374539 2.853471 3.390209 1.489571 17 C 3.636251 3.892384 3.392586 2.851026 2.362253 18 C 4.461016 5.224683 3.380927 2.488031 2.283551 19 H 2.584460 3.199567 3.741794 4.458850 2.219447 20 H 4.385117 4.102456 4.461053 3.739694 3.288698 21 O 3.151728 5.262246 2.789801 4.230032 1.221185 22 O 5.611640 6.246631 4.233323 2.788145 3.406449 23 O 4.134126 5.549172 2.875169 2.871869 1.406298 16 17 18 19 20 16 C 0.000000 17 C 1.471797 0.000000 18 C 2.362077 1.489623 0.000000 19 H 1.098112 2.236364 3.288457 0.000000 20 H 2.236316 1.098114 2.219511 2.578727 0.000000 21 O 2.500967 3.573977 3.406468 2.928429 4.471780 22 O 3.573801 2.500971 1.221180 4.471433 2.928330 23 O 2.371137 2.371275 1.406308 3.276029 3.276231 21 22 23 21 O 0.000000 22 O 4.428486 0.000000 23 O 2.226912 2.226897 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.361347 -0.679355 -0.663371 2 6 0 -1.304375 -1.338215 0.078854 3 6 0 -1.005451 -0.761830 1.428857 4 6 0 -1.007251 0.762146 1.428947 5 6 0 -1.306700 1.337650 0.078784 6 6 0 -2.362462 0.677186 -0.663556 7 1 0 -3.071551 -1.281085 -1.245369 8 1 0 -1.210829 -2.433839 -0.006203 9 1 0 -1.777799 -1.138195 2.153374 10 1 0 -1.781147 1.136831 2.152708 11 1 0 -1.214585 2.433368 -0.006582 12 1 0 -3.073502 1.277663 -1.245825 13 1 0 -0.013844 1.144854 1.788729 14 1 0 -0.010804 -1.142321 1.787563 15 6 0 1.444020 1.142184 -0.230899 16 6 0 0.249758 0.735658 -1.022921 17 6 0 0.249944 -0.736139 -1.022307 18 6 0 1.444717 -1.141367 -0.230295 19 1 0 0.047642 1.288749 -1.949792 20 1 0 0.047918 -1.289978 -1.948753 21 8 0 1.927910 2.214898 0.095334 22 8 0 1.929579 -2.213587 0.096098 23 8 0 2.119182 0.000744 0.237018 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2425104 0.8669692 0.6632455 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.9409593589 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\Regioselectivity\Exo\guess3 frozen\distance2\KK_exo_distance2_frozen2_DER.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000005 -0.000141 -0.000061 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.697195465339E-01 A.U. after 10 cycles NFock= 9 Conv=0.45D-08 -V/T= 0.9985 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 -0.000172710 0.000029238 -0.000063121 2 6 0.038285341 0.014752746 -0.026986778 3 6 -0.000060424 -0.000047381 0.000071918 4 6 -0.000025715 0.000003253 0.000032428 5 6 0.038236238 -0.014624746 -0.026936307 6 6 -0.000110777 -0.000084640 -0.000046743 7 1 -0.000004659 -0.000003501 0.000007217 8 1 -0.000059800 -0.000040867 0.000040507 9 1 0.000001525 -0.000007557 0.000003909 10 1 0.000001538 -0.000011069 0.000015823 11 1 0.000002273 0.000010345 -0.000007308 12 1 -0.000003150 0.000001105 0.000010867 13 1 0.000002175 0.000012760 -0.000006630 14 1 -0.000003382 -0.000001937 0.000043116 15 6 0.000008028 -0.000007409 -0.000023477 16 6 -0.038122318 0.014857618 0.026951152 17 6 -0.038152167 -0.014808014 0.027007053 18 6 0.000099623 0.000003157 -0.000030285 19 1 0.000020159 -0.000017805 -0.000017254 20 1 0.000072816 0.000020508 -0.000074767 21 8 -0.000000381 -0.000014112 -0.000004315 22 8 -0.000004966 0.000003674 0.000004950 23 8 -0.000009267 -0.000025369 0.000008046 ------------------------------------------------------------------- Cartesian Forces: Max 0.038285341 RMS 0.011806366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047743394 RMS 0.005398494 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00059794 RMS(Int)= 0.00015119 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00015119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.361888 -0.679206 -0.663842 2 6 0 -1.305847 -1.338437 0.079174 3 6 0 -1.006734 -0.761892 1.428975 4 6 0 -1.007296 0.762085 1.428309 5 6 0 -1.305611 1.337429 0.077735 6 6 0 -2.361784 0.677335 -0.664554 7 1 0 -3.072306 -1.280584 -1.245943 8 1 0 -1.213013 -2.434154 -0.005458 9 1 0 -1.779556 -1.137533 2.153364 10 1 0 -1.781227 1.137494 2.151657 11 1 0 -1.212724 2.433054 -0.007991 12 1 0 -3.072203 1.278164 -1.247217 13 1 0 -0.013777 1.144320 1.788284 14 1 0 -0.012450 -1.142856 1.788184 15 6 0 1.443571 1.142245 -0.229886 16 6 0 0.249587 0.735778 -1.022424 17 6 0 0.250503 -0.736019 -1.022445 18 6 0 1.445000 -1.141306 -0.230112 19 1 0 0.047595 1.289075 -1.949198 20 1 0 0.049001 -1.289651 -1.949128 21 8 0 1.927150 2.214960 0.096803 22 8 0 1.929943 -2.213525 0.096163 23 8 0 2.118935 0.000826 0.237852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449787 0.000000 3 C 2.494627 1.497943 0.000000 4 C 2.879121 2.514257 1.523978 0.000000 5 C 2.394258 2.675866 2.514424 1.498020 0.000000 6 C 1.356541 2.394049 2.879305 2.494373 1.449903 7 H 1.097812 2.208996 3.419183 3.948213 3.424518 8 H 2.198460 1.102895 2.212828 3.509124 3.773636 9 H 2.913044 2.137060 1.123876 2.175003 3.264704 10 H 3.400677 3.263649 2.174805 1.123892 2.137133 11 H 3.381845 3.773647 3.509271 2.212983 1.102892 12 H 2.162446 3.424314 3.948417 3.418862 2.209040 13 H 3.853803 3.279418 2.179154 1.123728 2.152232 14 H 3.427428 2.152171 1.123729 2.178998 3.278676 15 C 4.241169 3.715992 3.518743 2.983434 2.773216 16 C 2.991749 2.816959 3.135397 2.754367 1.997742 17 C 2.637501 1.999674 2.755136 3.135693 2.816217 18 C 3.859281 2.775189 2.984548 3.519519 3.715475 19 H 3.366286 3.584678 4.090248 3.577439 2.437614 20 H 2.799462 2.439673 3.578364 4.090534 3.583950 21 O 5.229783 4.804083 4.386800 3.534789 3.349802 22 O 4.620774 3.352074 3.536622 4.388193 4.804001 23 O 4.620960 3.680751 3.430790 3.430747 3.679628 6 7 8 9 10 6 C 0.000000 7 H 2.162476 0.000000 8 H 3.381634 2.515254 0.000000 9 H 3.401969 3.639637 2.581222 0.000000 10 H 2.912016 4.365510 4.211019 2.275028 0.000000 11 H 2.198627 4.333783 4.867208 4.212107 2.581812 12 H 1.097810 2.558748 4.333573 4.366976 3.638510 13 H 3.427481 4.943814 4.178654 2.908283 1.804429 14 H 3.853361 4.311336 2.515144 1.804452 2.908725 15 C 3.858212 5.224521 4.460766 4.611487 4.008876 16 C 2.636426 3.892384 3.636191 4.208603 3.789508 17 C 2.991605 3.374547 2.461666 3.790529 4.208670 18 C 4.241202 4.632209 2.964280 4.009829 4.612406 19 H 2.798150 4.102621 4.385168 5.104696 4.492725 20 H 3.366163 3.199549 2.584651 4.494130 5.104627 21 O 4.619406 6.246308 5.611180 5.404473 4.374405 22 O 5.230171 5.262521 3.152329 4.376096 5.406215 23 O 4.620481 5.549112 4.134030 4.490354 4.490649 11 12 13 14 15 11 H 0.000000 12 H 2.515375 0.000000 13 H 2.514938 4.311165 0.000000 14 H 4.177803 4.943388 2.287177 0.000000 15 C 2.961643 4.630944 2.489353 3.378505 0.000000 16 C 2.459303 3.373278 2.852428 3.390788 1.489607 17 C 3.634993 3.892022 3.392008 2.852069 2.362083 18 C 4.459695 5.224314 3.380243 2.489515 2.283551 19 H 2.581739 3.197817 3.740788 4.459364 2.219536 20 H 4.383891 4.102227 4.460539 3.740699 3.288577 21 O 3.149184 5.260942 2.788293 4.230574 1.221185 22 O 5.610517 6.246441 4.232782 2.789652 3.406473 23 O 4.132326 5.548417 2.874001 2.873037 1.406319 16 17 18 19 20 16 C 0.000000 17 C 1.471798 0.000000 18 C 2.362247 1.489587 0.000000 19 H 1.098112 2.236303 3.288578 0.000000 20 H 2.236377 1.098114 2.219422 2.578727 0.000000 21 O 2.500973 3.573814 3.406445 2.928500 4.471642 22 O 3.573964 2.500965 1.221180 4.471571 2.928259 23 O 2.371267 2.371144 1.406288 3.276159 3.276101 21 22 23 21 O 0.000000 22 O 4.428486 0.000000 23 O 2.226896 2.226914 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.362091 -0.678804 -0.663078 2 6 0 -1.305920 -1.338211 0.079598 3 6 0 -1.006221 -0.761666 1.429269 4 6 0 -1.006481 0.762311 1.428535 5 6 0 -1.305154 1.337654 0.078040 6 6 0 -2.361718 0.677737 -0.663850 7 1 0 -3.072832 -1.280067 -1.244903 8 1 0 -1.213333 -2.433950 -0.005017 9 1 0 -1.778864 -1.137121 2.153945 10 1 0 -1.780084 1.137906 2.152137 11 1 0 -1.212080 2.433257 -0.007768 12 1 0 -3.072221 1.278681 -1.246291 13 1 0 -0.012760 1.144366 1.788145 14 1 0 -0.011887 -1.142811 1.788147 15 6 0 1.443881 1.141911 -0.230535 16 6 0 0.249539 0.735645 -1.022636 17 6 0 0.250164 -0.736152 -1.022592 18 6 0 1.444857 -1.141640 -0.230659 19 1 0 0.047333 1.288942 -1.949365 20 1 0 0.048227 -1.289785 -1.949180 21 8 0 1.927788 2.214545 0.095937 22 8 0 1.929701 -2.213941 0.095495 23 8 0 2.119182 0.000379 0.237018 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2425103 0.8669692 0.6632455 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.9409573615 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\Regioselectivity\Exo\guess3 frozen\distance2\KK_exo_distance2_frozen2_DER.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000010 0.000000 0.000121 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.697195645107E-01 A.U. after 9 cycles NFock= 8 Conv=0.98D-08 -V/T= 0.9985 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 -0.000112472 0.000085659 -0.000046617 2 6 0.038232347 0.014622602 -0.026939718 3 6 -0.000020451 -0.000001948 0.000019566 4 6 -0.000065694 0.000048911 0.000084646 5 6 0.038289283 -0.014754917 -0.026983192 6 6 -0.000171078 -0.000028221 -0.000063299 7 1 -0.000003019 -0.000000998 0.000010625 8 1 0.000005174 -0.000010165 -0.000008778 9 1 -0.000001096 0.000011141 0.000014538 10 1 0.000004141 0.000007637 0.000005178 11 1 -0.000062732 0.000041065 0.000041959 12 1 -0.000004788 0.000003607 0.000007453 13 1 -0.000000314 -0.000003853 0.000015761 14 1 -0.000000834 -0.000018602 0.000020639 15 6 0.000109945 0.000001785 -0.000013149 16 6 -0.038166800 0.014812025 0.027008986 17 6 -0.038107646 -0.014853509 0.026949276 18 6 -0.000002293 0.000012418 -0.000040541 19 1 0.000074987 -0.000018342 -0.000075192 20 1 0.000017998 0.000019977 -0.000016834 21 8 -0.000005816 -0.000012857 -0.000005221 22 8 0.000000466 0.000004959 0.000005863 23 8 -0.000009308 0.000031624 0.000008050 ------------------------------------------------------------------- Cartesian Forces: Max 0.038289283 RMS 0.011806365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047739834 RMS 0.005398498 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- -0.03390 0.00099 0.00687 0.00913 0.01001 Eigenvalues --- 0.01031 0.01286 0.01776 0.02065 0.02230 Eigenvalues --- 0.02313 0.03301 0.03574 0.03742 0.03961 Eigenvalues --- 0.04170 0.05047 0.05140 0.05198 0.05462 Eigenvalues --- 0.06032 0.06422 0.06699 0.07461 0.08139 Eigenvalues --- 0.08431 0.08466 0.08530 0.08969 0.09911 Eigenvalues --- 0.11068 0.12293 0.12607 0.15260 0.15964 Eigenvalues --- 0.15965 0.19735 0.22337 0.24996 0.24997 Eigenvalues --- 0.26899 0.29406 0.29564 0.31172 0.31174 Eigenvalues --- 0.31189 0.31189 0.31602 0.32253 0.33364 Eigenvalues --- 0.33371 0.33420 0.33913 0.33914 0.33925 Eigenvalues --- 0.33926 0.34084 0.38343 0.41512 0.43416 Eigenvalues --- 0.49009 0.94860 0.94863 Eigenvectors required to have negative eigenvalues: R6 R15 D77 D75 D47 1 -0.61079 -0.57189 -0.11619 0.11564 -0.11340 D38 D1 D4 D48 D11 1 0.10972 0.10952 0.10693 -0.10672 -0.10664 RFO step: Lambda0=4.330497118D-02 Lambda=-1.41055718D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.546 Iteration 1 RMS(Cart)= 0.03523932 RMS(Int)= 0.00210377 Iteration 2 RMS(Cart)= 0.00299707 RMS(Int)= 0.00069191 Iteration 3 RMS(Cart)= 0.00000267 RMS(Int)= 0.00069191 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00069191 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73985 -0.00090 0.00000 -0.03474 -0.03460 2.70524 R2 2.56359 -0.00201 0.00000 0.00180 0.00177 2.56536 R3 2.07456 0.00000 0.00000 -0.00041 -0.00041 2.07415 R4 2.83082 -0.00071 0.00000 -0.01875 -0.01833 2.81249 R5 2.08417 0.00000 0.00000 -0.00623 -0.00623 2.07794 R6 3.77945 -0.04773 0.00000 0.22096 0.22072 4.00017 R7 2.88000 -0.00185 0.00000 -0.00627 -0.00589 2.87411 R8 2.12382 0.00000 0.00000 -0.00015 -0.00015 2.12367 R9 2.12354 0.00001 0.00000 -0.00060 -0.00060 2.12294 R10 2.83080 -0.00072 0.00000 -0.01441 -0.01452 2.81628 R11 2.12385 0.00000 0.00000 -0.00032 -0.00032 2.12353 R12 2.12354 0.00000 0.00000 -0.00067 -0.00067 2.12287 R13 2.73987 -0.00091 0.00000 -0.03060 -0.03077 2.70909 R14 2.08416 0.00000 0.00000 -0.00483 -0.00483 2.07934 R15 3.77945 -0.04774 0.00000 0.10512 0.10514 3.88460 R16 2.07456 0.00000 0.00000 -0.00014 -0.00014 2.07442 R17 2.81492 -0.00003 0.00000 -0.00594 -0.00583 2.80909 R18 2.30771 -0.00001 0.00000 0.00036 0.00036 2.30806 R19 2.65753 0.00007 0.00000 0.00026 -0.00033 2.65721 R20 2.78110 0.00376 0.00000 -0.02469 -0.02438 2.75673 R21 2.07513 0.00000 0.00000 -0.00439 -0.00439 2.07074 R22 2.81495 -0.00004 0.00000 -0.01105 -0.01079 2.80415 R23 2.07513 0.00000 0.00000 -0.00689 -0.00689 2.06824 R24 2.30770 0.00000 0.00000 0.00039 0.00039 2.30809 R25 2.65751 0.00008 0.00000 0.00173 0.00124 2.65875 A1 2.04323 -0.00100 0.00000 0.01193 0.01155 2.05478 A2 2.08743 0.00051 0.00000 -0.00542 -0.00532 2.08211 A3 2.15020 0.00043 0.00000 -0.00768 -0.00755 2.14265 A4 2.01754 0.00170 0.00000 0.03837 0.03534 2.05288 A5 2.06438 -0.00070 0.00000 0.01997 0.01699 2.08137 A6 1.71922 -0.00093 0.00000 -0.03824 -0.03700 1.68222 A7 2.02061 -0.00077 0.00000 0.02038 0.01722 2.03783 A8 1.79808 -0.00096 0.00000 -0.05305 -0.05233 1.74576 A9 1.76310 0.00150 0.00000 -0.03591 -0.03555 1.72755 A10 1.96552 -0.00102 0.00000 0.00918 0.00878 1.97430 A11 1.89115 0.00028 0.00000 -0.00636 -0.00622 1.88493 A12 1.91146 0.00035 0.00000 -0.00709 -0.00701 1.90444 A13 1.91144 0.00102 0.00000 0.00317 0.00321 1.91465 A14 1.91726 -0.00042 0.00000 -0.00581 -0.00558 1.91168 A15 1.86408 -0.00016 0.00000 0.00686 0.00678 1.87087 A16 1.96547 -0.00101 0.00000 0.01073 0.00976 1.97523 A17 1.91141 0.00102 0.00000 0.00041 0.00058 1.91199 A18 1.91732 -0.00042 0.00000 -0.00415 -0.00371 1.91361 A19 1.89100 0.00028 0.00000 -0.00485 -0.00462 1.88638 A20 1.91169 0.00034 0.00000 -0.00843 -0.00808 1.90361 A21 1.86401 -0.00016 0.00000 0.00609 0.00593 1.86994 A22 2.01733 0.00170 0.00000 0.03212 0.02990 2.04723 A23 2.02066 -0.00077 0.00000 0.01473 0.01292 2.03358 A24 1.79837 -0.00096 0.00000 -0.03440 -0.03392 1.76445 A25 2.06444 -0.00070 0.00000 0.01440 0.01268 2.07712 A26 1.71919 -0.00092 0.00000 -0.02040 -0.01925 1.69994 A27 1.76303 0.00150 0.00000 -0.04384 -0.04395 1.71908 A28 2.04319 -0.00100 0.00000 0.01305 0.01240 2.05559 A29 2.15021 0.00043 0.00000 -0.00738 -0.00710 2.14311 A30 2.08746 0.00051 0.00000 -0.00660 -0.00631 2.08114 A31 2.34543 -0.00014 0.00000 0.00138 0.00120 2.34663 A32 1.91809 0.00027 0.00000 -0.00334 -0.00303 1.91506 A33 2.01955 -0.00012 0.00000 0.00181 0.00162 2.02117 A34 1.82236 -0.00096 0.00000 -0.04057 -0.04062 1.78175 A35 1.87671 0.00240 0.00000 0.00332 0.00305 1.87976 A36 1.74166 -0.00088 0.00000 -0.04129 -0.04063 1.70102 A37 1.84680 -0.00052 0.00000 0.00333 0.00327 1.85007 A38 2.04758 0.00050 0.00000 0.02608 0.02382 2.07139 A39 2.09905 -0.00036 0.00000 0.03150 0.03069 2.12973 A40 1.87656 0.00240 0.00000 -0.01458 -0.01494 1.86162 A41 1.82255 -0.00097 0.00000 -0.04110 -0.04123 1.78131 A42 1.74172 -0.00087 0.00000 -0.04233 -0.04109 1.70063 A43 1.84678 -0.00052 0.00000 0.00655 0.00594 1.85271 A44 2.09906 -0.00036 0.00000 0.03851 0.03696 2.13603 A45 2.04751 0.00050 0.00000 0.03064 0.02785 2.07537 A46 2.34541 -0.00014 0.00000 0.00199 0.00171 2.34712 A47 1.91809 0.00027 0.00000 -0.00347 -0.00293 1.91517 A48 2.01957 -0.00013 0.00000 0.00136 0.00107 2.02064 A49 1.89477 0.00050 0.00000 -0.00269 -0.00305 1.89172 D1 0.76181 0.00081 0.00000 -0.07801 -0.07876 0.68305 D2 -3.01459 0.00090 0.00000 0.05150 0.05176 -2.96284 D3 -1.13922 0.00188 0.00000 -0.00778 -0.00765 -1.14687 D4 -2.45080 -0.00008 0.00000 -0.09616 -0.09691 -2.54771 D5 0.05598 0.00001 0.00000 0.03335 0.03361 0.08959 D6 1.93135 0.00099 0.00000 -0.02593 -0.02580 1.90555 D7 -0.00010 0.00000 0.00000 0.00311 0.00287 0.00277 D8 3.06776 -0.00092 0.00000 -0.01184 -0.01188 3.05588 D9 -3.06790 0.00092 0.00000 0.02183 0.02156 -3.04634 D10 -0.00004 0.00000 0.00000 0.00688 0.00681 0.00678 D11 -0.72812 -0.00083 0.00000 0.07657 0.07735 -0.65078 D12 1.38899 0.00000 0.00000 0.08206 0.08271 1.47170 D13 -2.86693 0.00015 0.00000 0.08283 0.08356 -2.78337 D14 3.03211 -0.00091 0.00000 -0.04924 -0.04959 2.98252 D15 -1.13396 -0.00009 0.00000 -0.04375 -0.04423 -1.17819 D16 0.89330 0.00007 0.00000 -0.04298 -0.04337 0.84992 D17 1.12553 -0.00181 0.00000 0.01629 0.01624 1.14177 D18 -3.04055 -0.00098 0.00000 0.02178 0.02161 -3.01894 D19 -1.01328 -0.00083 0.00000 0.02255 0.02246 -0.99082 D20 1.01264 0.00064 0.00000 -0.00004 0.00000 1.01264 D21 2.96917 0.00060 0.00000 -0.01687 -0.01649 2.95268 D22 -1.19027 0.00044 0.00000 -0.01552 -0.01503 -1.20530 D23 -1.06217 -0.00056 0.00000 -0.01201 -0.01213 -1.07429 D24 0.89436 -0.00061 0.00000 -0.02885 -0.02862 0.86574 D25 3.01811 -0.00077 0.00000 -0.02750 -0.02716 2.99095 D26 3.12698 0.00004 0.00000 -0.00154 -0.00193 3.12505 D27 -1.19968 0.00000 0.00000 -0.01837 -0.01842 -1.21810 D28 0.92407 -0.00016 0.00000 -0.01702 -0.01696 0.90711 D29 -0.00077 0.00000 0.00000 -0.00569 -0.00555 -0.00632 D30 2.10450 0.00040 0.00000 -0.00449 -0.00456 2.09995 D31 -2.13663 0.00056 0.00000 0.00072 0.00080 -2.13583 D32 -2.10627 -0.00040 0.00000 -0.00586 -0.00572 -2.11199 D33 -0.00100 0.00000 0.00000 -0.00467 -0.00472 -0.00573 D34 2.04105 0.00017 0.00000 0.00055 0.00063 2.04169 D35 2.13478 -0.00056 0.00000 -0.01265 -0.01256 2.12223 D36 -2.04313 -0.00016 0.00000 -0.01145 -0.01156 -2.05470 D37 -0.00108 0.00001 0.00000 -0.00624 -0.00621 -0.00728 D38 0.72927 0.00083 0.00000 -0.06908 -0.06952 0.65975 D39 -3.03109 0.00092 0.00000 0.02831 0.02837 -3.00272 D40 -1.12442 0.00181 0.00000 -0.03792 -0.03817 -1.16259 D41 -1.38767 0.00000 0.00000 -0.07313 -0.07331 -1.46098 D42 1.13515 0.00009 0.00000 0.02426 0.02458 1.15973 D43 3.04183 0.00098 0.00000 -0.04197 -0.04196 2.99987 D44 2.86830 -0.00015 0.00000 -0.07310 -0.07346 2.79484 D45 -0.89207 -0.00007 0.00000 0.02429 0.02444 -0.86763 D46 1.01461 0.00082 0.00000 -0.04194 -0.04210 0.97251 D47 -0.76202 -0.00080 0.00000 0.07341 0.07382 -0.68819 D48 2.45053 0.00008 0.00000 0.08788 0.08810 2.53863 D49 3.01453 -0.00090 0.00000 -0.02688 -0.02690 2.98763 D50 -0.05611 -0.00001 0.00000 -0.01241 -0.01262 -0.06873 D51 1.13926 -0.00188 0.00000 0.03268 0.03277 1.17203 D52 -1.93138 -0.00099 0.00000 0.04715 0.04705 -1.88433 D53 -0.89435 0.00061 0.00000 0.02622 0.02554 -0.86881 D54 1.06218 0.00057 0.00000 0.01322 0.01266 1.07484 D55 -3.01807 0.00077 0.00000 0.02919 0.02803 -2.99004 D56 -2.96901 -0.00060 0.00000 0.00924 0.00957 -2.95945 D57 -1.01248 -0.00064 0.00000 -0.00376 -0.00332 -1.01580 D58 1.19045 -0.00044 0.00000 0.01221 0.01205 1.20250 D59 1.19982 0.00000 0.00000 0.01327 0.01345 1.21326 D60 -3.12684 -0.00004 0.00000 0.00027 0.00056 -3.12628 D61 -0.92391 0.00016 0.00000 0.01624 0.01594 -0.90797 D62 -1.15840 0.00139 0.00000 0.00265 0.00279 -1.15561 D63 -3.13634 -0.00067 0.00000 0.01462 0.01482 -3.12152 D64 0.74906 -0.00006 0.00000 -0.06148 -0.06201 0.68705 D65 1.96543 0.00171 0.00000 -0.00895 -0.00893 1.95650 D66 -0.01250 -0.00034 0.00000 0.00301 0.00309 -0.00941 D67 -2.41029 0.00026 0.00000 -0.07308 -0.07374 -2.48403 D68 0.02086 0.00057 0.00000 -0.01358 -0.01375 0.00711 D69 -3.13482 0.00083 0.00000 -0.02278 -0.02304 3.12533 D70 -0.00011 0.00000 0.00000 0.00117 0.00115 0.00105 D71 -1.94012 0.00031 0.00000 0.05096 0.05120 -1.88892 D72 1.97211 0.00049 0.00000 -0.04231 -0.04283 1.92928 D73 1.93978 -0.00031 0.00000 -0.04185 -0.04201 1.89777 D74 -0.00024 0.00000 0.00000 0.00794 0.00804 0.00781 D75 -2.37119 0.00019 0.00000 -0.08533 -0.08599 -2.45718 D76 -1.97236 -0.00050 0.00000 0.03366 0.03389 -1.93847 D77 2.37081 -0.00018 0.00000 0.08346 0.08393 2.45475 D78 -0.00014 0.00000 0.00000 -0.00981 -0.01010 -0.01024 D79 1.15911 -0.00139 0.00000 0.00554 0.00549 1.16461 D80 -1.96492 -0.00172 0.00000 0.01429 0.01432 -1.95060 D81 3.13694 0.00067 0.00000 -0.02531 -0.02559 3.11135 D82 0.01291 0.00034 0.00000 -0.01656 -0.01676 -0.00386 D83 -0.74851 0.00006 0.00000 0.06920 0.06971 -0.67880 D84 2.41064 -0.00026 0.00000 0.07795 0.07854 2.48918 D85 -0.02102 -0.00057 0.00000 0.01882 0.01900 -0.00202 D86 3.13450 -0.00083 0.00000 0.02574 0.02597 -3.12271 Item Value Threshold Converged? Maximum Force 0.047734 0.000450 NO RMS Force 0.005401 0.000300 NO Maximum Displacement 0.134802 0.001800 NO RMS Displacement 0.034942 0.001200 NO Predicted change in Energy= 1.463323D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.373783 -0.683199 -0.656812 2 6 0 -1.368812 -1.355020 0.110021 3 6 0 -0.994965 -0.765676 1.424539 4 6 0 -0.981160 0.755144 1.414902 5 6 0 -1.336390 1.336442 0.089407 6 6 0 -2.359004 0.674219 -0.666176 7 1 0 -3.063121 -1.274004 -1.273640 8 1 0 -1.248995 -2.442831 0.003115 9 1 0 -1.729785 -1.133023 2.191364 10 1 0 -1.714145 1.142636 2.173414 11 1 0 -1.212885 2.424453 -0.018862 12 1 0 -3.039476 1.271914 -1.286455 13 1 0 0.035323 1.125467 1.717538 14 1 0 0.017607 -1.148568 1.724774 15 6 0 1.418925 1.149275 -0.207637 16 6 0 0.265835 0.734151 -1.048916 17 6 0 0.279685 -0.724548 -1.058658 18 6 0 1.431110 -1.132088 -0.216000 19 1 0 0.031345 1.319031 -1.945402 20 1 0 0.048302 -1.306998 -1.955914 21 8 0 1.869635 2.224899 0.155194 22 8 0 1.892370 -2.204916 0.141862 23 8 0 2.087250 0.010844 0.276644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.431553 0.000000 3 C 2.497992 1.488303 0.000000 4 C 2.881012 2.511131 1.520913 0.000000 5 C 2.389974 2.691736 2.513574 1.490314 0.000000 6 C 1.357531 2.387629 2.881838 2.497176 1.433591 7 H 1.097594 2.189010 3.437417 3.959831 3.413784 8 H 2.190196 1.099599 2.213103 3.505984 3.781269 9 H 2.954519 2.124047 1.123799 2.174513 3.266687 10 H 3.432051 3.258087 2.172485 1.123725 2.126816 11 H 3.378189 3.784882 3.508250 2.212684 1.100337 12 H 2.159181 3.412044 3.959961 3.435265 2.190356 13 H 3.835702 3.272388 2.173423 1.123373 2.139374 14 H 3.406944 2.138273 1.123410 2.172021 3.268487 15 C 4.236078 3.760834 3.486818 2.923761 2.777594 16 C 3.021624 2.894795 3.155484 2.761492 2.055641 17 C 2.684042 2.116801 2.791539 3.146064 2.859620 18 C 3.856557 2.827641 2.951519 3.469947 3.721018 19 H 3.384380 3.651814 4.093387 3.554543 2.451825 20 H 2.818384 2.505714 3.578952 4.083457 3.617801 21 O 5.207973 4.827566 4.331363 3.445878 3.327503 22 O 4.599301 3.370259 3.471797 4.317379 4.792584 23 O 4.610190 3.719907 3.379451 3.356300 3.676082 6 7 8 9 10 6 C 0.000000 7 H 2.158788 0.000000 8 H 3.375807 2.507452 0.000000 9 H 3.439124 3.715362 2.595224 0.000000 10 H 2.949327 4.420641 4.216887 2.275784 0.000000 11 H 2.189959 4.321622 4.867468 4.219943 2.588512 12 H 1.097738 2.546059 4.320665 4.426538 3.707278 13 H 3.408595 4.930007 4.161908 2.905322 1.807971 14 H 3.832424 4.300827 2.498702 1.808681 2.906864 15 C 3.835190 5.205514 4.479447 4.569296 3.935172 16 C 2.653273 3.894243 3.673513 4.238897 3.804024 17 C 3.012187 3.394476 2.533125 3.842845 4.231787 18 C 4.222602 4.619184 2.991492 3.973243 4.558103 19 H 2.786749 4.092775 4.425788 5.121228 4.476885 20 H 3.373984 3.185520 2.609768 4.515725 5.114516 21 O 4.578279 6.214174 5.615754 5.327049 4.252997 22 O 5.197742 5.237092 3.153416 4.297606 5.323558 23 O 4.593272 5.529967 4.150406 4.420897 4.396509 11 12 13 14 15 11 H 0.000000 12 H 2.504311 0.000000 13 H 2.502094 4.301141 0.000000 14 H 4.161833 4.926661 2.274116 0.000000 15 C 2.930552 4.588706 2.370911 3.313305 0.000000 16 C 2.470778 3.357186 2.803486 3.361488 1.486504 17 C 3.636639 3.880023 3.345076 2.827715 2.352300 18 C 4.436052 5.187604 3.283801 2.401014 2.281411 19 H 2.545902 3.141078 3.668053 4.422604 2.230252 20 H 4.389361 4.078398 4.405827 3.684224 3.311851 21 O 3.093872 5.204412 2.648465 4.156184 1.221373 22 O 5.576692 6.200931 4.125874 2.671371 3.405422 23 O 4.099234 5.506078 2.743896 2.779341 1.406134 16 17 18 19 20 16 C 0.000000 17 C 1.458797 0.000000 18 C 2.352544 1.483894 0.000000 19 H 1.095791 2.241473 3.310311 0.000000 20 H 2.244160 1.094466 2.229361 2.626105 0.000000 21 O 2.498877 3.563792 3.405796 2.934691 4.499814 22 O 3.563942 2.496696 1.221387 4.498699 2.933855 23 O 2.365974 2.364556 1.406950 3.297816 3.298232 21 22 23 21 O 0.000000 22 O 4.429893 0.000000 23 O 2.228037 2.228393 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.378299 -0.657263 -0.633540 2 6 0 -1.369544 -1.341693 0.117002 3 6 0 -0.969547 -0.759057 1.426805 4 6 0 -0.938915 0.761530 1.419611 5 6 0 -1.307397 1.349276 0.100592 6 6 0 -2.348512 0.699922 -0.640760 7 1 0 -3.083325 -1.239178 -1.241015 8 1 0 -1.263487 -2.430565 0.006422 9 1 0 -1.696884 -1.119663 2.203896 10 1 0 -1.656117 1.155711 2.189677 11 1 0 -1.173388 2.436048 -0.007618 12 1 0 -3.031461 1.306338 -1.249749 13 1 0 0.086045 1.119936 1.707652 14 1 0 0.043060 -1.153771 1.711192 15 6 0 1.440912 1.132011 -0.237961 16 6 0 0.270822 0.731356 -1.062618 17 6 0 0.268243 -0.727385 -1.075106 18 6 0 1.427509 -1.149326 -0.250478 19 1 0 0.029507 1.320520 -1.954476 20 1 0 0.016996 -1.305511 -1.969813 21 8 0 1.908969 2.201856 0.119959 22 8 0 1.882061 -2.227904 0.098575 23 8 0 2.103649 -0.014713 0.234285 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2372640 0.8746762 0.6687092 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.4905871148 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\Regioselectivity\Exo\guess3 frozen\distance2\KK_exo_distance2_frozen2_DER.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 -0.001337 -0.004217 0.004393 Ang= -0.71 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.552070790611E-01 A.U. after 14 cycles NFock= 13 Conv=0.70D-08 -V/T= 0.9988 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 0.000724741 -0.011365138 0.001141392 2 6 0.027374855 0.010917199 -0.023540909 3 6 0.000215748 -0.000940681 0.001384053 4 6 -0.000793558 0.001225647 0.002255581 5 6 0.028569809 -0.010862978 -0.023579419 6 6 -0.000685642 0.011373759 0.001132033 7 1 -0.000645769 -0.000116881 -0.001299601 8 1 0.000149164 -0.001238214 0.000287565 9 1 0.000020994 0.000052655 0.000933609 10 1 -0.000002951 0.000081573 0.000803568 11 1 -0.000774293 0.001722322 0.001041169 12 1 -0.000505752 0.000008619 -0.001325682 13 1 -0.000079486 0.000566041 0.002622463 14 1 0.000111659 -0.000802751 0.002321326 15 6 0.000947203 0.001000941 -0.000306588 16 6 -0.028125404 0.002695016 0.017191683 17 6 -0.027431256 -0.002930730 0.017929668 18 6 -0.000284964 -0.001333436 -0.000945791 19 1 -0.000182985 -0.000161762 0.000122120 20 1 -0.001303340 -0.000073291 0.000898952 21 8 0.000722969 0.000509646 -0.000393116 22 8 0.000894018 -0.000619084 0.000020297 23 8 0.001084240 0.000291528 0.001305628 ------------------------------------------------------------------- Cartesian Forces: Max 0.028569809 RMS 0.008845823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033259100 RMS 0.003872775 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.04247 0.00128 0.00676 0.00913 0.00998 Eigenvalues --- 0.01031 0.01280 0.01738 0.02065 0.02268 Eigenvalues --- 0.02288 0.03192 0.03624 0.03695 0.03803 Eigenvalues --- 0.04051 0.04941 0.05053 0.05119 0.05312 Eigenvalues --- 0.06328 0.06716 0.07051 0.07080 0.08197 Eigenvalues --- 0.08524 0.08535 0.08883 0.09314 0.10244 Eigenvalues --- 0.11324 0.12515 0.12823 0.15050 0.15931 Eigenvalues --- 0.15950 0.19899 0.22245 0.24990 0.24993 Eigenvalues --- 0.26912 0.29435 0.29628 0.31173 0.31174 Eigenvalues --- 0.31189 0.31191 0.31601 0.32272 0.33362 Eigenvalues --- 0.33371 0.33438 0.33913 0.33914 0.33926 Eigenvalues --- 0.33928 0.34261 0.38275 0.41485 0.43406 Eigenvalues --- 0.49079 0.94860 0.94863 Eigenvectors required to have negative eigenvalues: R15 R6 D75 D77 D48 1 -0.58049 -0.55945 0.13664 -0.13374 -0.12399 D4 D84 D47 D67 R20 1 0.12220 -0.11750 -0.11689 0.11659 0.11571 RFO step: Lambda0=2.254214260D-02 Lambda=-1.05341596D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.756 Iteration 1 RMS(Cart)= 0.03584402 RMS(Int)= 0.00179743 Iteration 2 RMS(Cart)= 0.00180898 RMS(Int)= 0.00086036 Iteration 3 RMS(Cart)= 0.00000222 RMS(Int)= 0.00086036 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00086036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70524 -0.00189 0.00000 -0.03427 -0.03404 2.67120 R2 2.56536 0.00707 0.00000 0.03680 0.03728 2.60264 R3 2.07415 0.00120 0.00000 0.00605 0.00605 2.08020 R4 2.81249 0.00443 0.00000 0.00749 0.00755 2.82004 R5 2.07794 0.00121 0.00000 0.00101 0.00101 2.07895 R6 4.00017 -0.03326 0.00000 0.14575 0.14553 4.14570 R7 2.87411 0.00204 0.00000 0.00580 0.00587 2.87998 R8 2.12367 0.00061 0.00000 0.00316 0.00316 2.12683 R9 2.12294 0.00099 0.00000 0.00496 0.00496 2.12790 R10 2.81628 0.00479 0.00000 0.00848 0.00847 2.82476 R11 2.12353 0.00057 0.00000 0.00304 0.00304 2.12658 R12 2.12287 0.00082 0.00000 0.00400 0.00400 2.12687 R13 2.70909 -0.00119 0.00000 -0.03152 -0.03130 2.67779 R14 2.07934 0.00151 0.00000 0.00204 0.00204 2.08137 R15 3.88460 -0.03151 0.00000 0.15491 0.15481 4.03941 R16 2.07442 0.00107 0.00000 0.00525 0.00525 2.07967 R17 2.80909 0.00198 0.00000 -0.00037 -0.00019 2.80890 R18 2.30806 0.00060 0.00000 0.00148 0.00148 2.30955 R19 2.65721 0.00013 0.00000 0.00506 0.00453 2.66173 R20 2.75673 -0.00068 0.00000 -0.05185 -0.05175 2.70498 R21 2.07074 -0.00015 0.00000 -0.00711 -0.00711 2.06363 R22 2.80415 0.00148 0.00000 -0.00176 -0.00157 2.80258 R23 2.06824 -0.00042 0.00000 -0.00754 -0.00754 2.06070 R24 2.30809 0.00089 0.00000 0.00201 0.00201 2.31009 R25 2.65875 0.00062 0.00000 0.00609 0.00557 2.66432 A1 2.05478 -0.00108 0.00000 0.00938 0.00890 2.06368 A2 2.08211 0.00116 0.00000 0.00115 0.00080 2.08291 A3 2.14265 -0.00017 0.00000 -0.01460 -0.01489 2.12776 A4 2.05288 0.00169 0.00000 0.03447 0.03179 2.08467 A5 2.08137 -0.00110 0.00000 0.01490 0.01100 2.09237 A6 1.68222 -0.00233 0.00000 -0.06027 -0.05960 1.62262 A7 2.03783 -0.00076 0.00000 0.01194 0.00963 2.04745 A8 1.74576 0.00128 0.00000 -0.01617 -0.01507 1.73069 A9 1.72755 0.00144 0.00000 -0.04719 -0.04708 1.68047 A10 1.97430 -0.00098 0.00000 0.00784 0.00740 1.98170 A11 1.88493 0.00025 0.00000 -0.00680 -0.00661 1.87832 A12 1.90444 0.00138 0.00000 0.01796 0.01798 1.92243 A13 1.91465 0.00115 0.00000 -0.00526 -0.00526 1.90939 A14 1.91168 -0.00093 0.00000 -0.00082 -0.00081 1.91087 A15 1.87087 -0.00086 0.00000 -0.01413 -0.01416 1.85671 A16 1.97523 -0.00138 0.00000 0.00609 0.00558 1.98081 A17 1.91199 0.00144 0.00000 -0.00214 -0.00211 1.90988 A18 1.91361 -0.00107 0.00000 -0.00435 -0.00436 1.90925 A19 1.88638 0.00037 0.00000 -0.00781 -0.00765 1.87873 A20 1.90361 0.00164 0.00000 0.02260 0.02274 1.92635 A21 1.86994 -0.00097 0.00000 -0.01561 -0.01565 1.85429 A22 2.04723 0.00164 0.00000 0.03320 0.03083 2.07807 A23 2.03358 -0.00097 0.00000 0.00977 0.00817 2.04175 A24 1.76445 0.00127 0.00000 -0.01319 -0.01215 1.75230 A25 2.07712 -0.00109 0.00000 0.01403 0.01109 2.08820 A26 1.69994 -0.00254 0.00000 -0.06037 -0.05970 1.64024 A27 1.71908 0.00208 0.00000 -0.03521 -0.03521 1.68387 A28 2.05559 -0.00146 0.00000 0.00814 0.00760 2.06319 A29 2.14311 -0.00002 0.00000 -0.01467 -0.01500 2.12811 A30 2.08114 0.00138 0.00000 0.00237 0.00198 2.08312 A31 2.34663 -0.00019 0.00000 0.00361 0.00333 2.34996 A32 1.91506 0.00055 0.00000 -0.00522 -0.00484 1.91022 A33 2.02117 -0.00035 0.00000 0.00209 0.00181 2.02298 A34 1.78175 -0.00016 0.00000 -0.02935 -0.02910 1.75265 A35 1.87976 0.00221 0.00000 -0.00243 -0.00282 1.87694 A36 1.70102 -0.00122 0.00000 -0.07170 -0.07041 1.63062 A37 1.85007 -0.00018 0.00000 0.00827 0.00804 1.85811 A38 2.07139 -0.00031 0.00000 0.02812 0.02441 2.09580 A39 2.12973 -0.00002 0.00000 0.03847 0.03626 2.16599 A40 1.86162 0.00293 0.00000 0.00537 0.00505 1.86667 A41 1.78131 -0.00042 0.00000 -0.03399 -0.03372 1.74759 A42 1.70063 -0.00201 0.00000 -0.08572 -0.08427 1.61636 A43 1.85271 -0.00018 0.00000 0.01038 0.01003 1.86275 A44 2.13603 0.00009 0.00000 0.03951 0.03696 2.17298 A45 2.07537 -0.00014 0.00000 0.03121 0.02645 2.10182 A46 2.34712 0.00007 0.00000 0.00599 0.00574 2.35285 A47 1.91517 0.00065 0.00000 -0.00623 -0.00577 1.90939 A48 2.02064 -0.00071 0.00000 0.00048 0.00022 2.02086 A49 1.89172 -0.00084 0.00000 -0.00717 -0.00750 1.88422 D1 0.68305 0.00146 0.00000 -0.07780 -0.07831 0.60474 D2 -2.96284 0.00089 0.00000 0.05464 0.05514 -2.90770 D3 -1.14687 0.00089 0.00000 -0.03345 -0.03317 -1.18004 D4 -2.54771 0.00040 0.00000 -0.12814 -0.12883 -2.67655 D5 0.08959 -0.00017 0.00000 0.00430 0.00462 0.09420 D6 1.90555 -0.00017 0.00000 -0.08379 -0.08369 1.82187 D7 0.00277 0.00011 0.00000 0.00170 0.00165 0.00442 D8 3.05588 -0.00109 0.00000 -0.05304 -0.05270 3.00318 D9 -3.04634 0.00114 0.00000 0.05299 0.05264 -2.99370 D10 0.00678 -0.00007 0.00000 -0.00175 -0.00172 0.00506 D11 -0.65078 -0.00149 0.00000 0.07540 0.07595 -0.57483 D12 1.47170 -0.00049 0.00000 0.06903 0.06940 1.54110 D13 -2.78337 -0.00064 0.00000 0.05815 0.05848 -2.72489 D14 2.98252 -0.00081 0.00000 -0.05437 -0.05430 2.92822 D15 -1.17819 0.00019 0.00000 -0.06074 -0.06085 -1.23904 D16 0.84992 0.00004 0.00000 -0.07162 -0.07177 0.77816 D17 1.14177 -0.00298 0.00000 0.00603 0.00606 1.14783 D18 -3.01894 -0.00198 0.00000 -0.00034 -0.00049 -3.01942 D19 -0.99082 -0.00212 0.00000 -0.01122 -0.01140 -1.00222 D20 1.01264 0.00163 0.00000 0.01627 0.01551 1.02815 D21 2.95268 0.00227 0.00000 0.01582 0.01467 2.96735 D22 -1.20530 0.00134 0.00000 0.01077 0.01076 -1.19454 D23 -1.07429 0.00020 0.00000 0.00017 0.00002 -1.07428 D24 0.86574 0.00084 0.00000 -0.00029 -0.00082 0.86492 D25 2.99095 -0.00009 0.00000 -0.00534 -0.00473 2.98622 D26 3.12505 0.00023 0.00000 0.00591 0.00635 3.13140 D27 -1.21810 0.00087 0.00000 0.00545 0.00551 -1.21259 D28 0.90711 -0.00007 0.00000 0.00041 0.00160 0.90871 D29 -0.00632 -0.00014 0.00000 -0.00372 -0.00367 -0.00999 D30 2.09995 0.00043 0.00000 -0.01113 -0.01121 2.08873 D31 -2.13583 -0.00052 0.00000 -0.03384 -0.03380 -2.16963 D32 -2.11199 -0.00062 0.00000 0.00345 0.00357 -2.10842 D33 -0.00573 -0.00004 0.00000 -0.00396 -0.00397 -0.00970 D34 2.04169 -0.00100 0.00000 -0.02668 -0.02656 2.01513 D35 2.12223 0.00029 0.00000 0.02414 0.02417 2.14639 D36 -2.05470 0.00087 0.00000 0.01672 0.01663 -2.03807 D37 -0.00728 -0.00009 0.00000 -0.00599 -0.00596 -0.01325 D38 0.65975 0.00175 0.00000 -0.06870 -0.06913 0.59062 D39 -3.00272 0.00062 0.00000 0.04409 0.04396 -2.95876 D40 -1.16259 0.00345 0.00000 -0.00125 -0.00133 -1.16392 D41 -1.46098 0.00056 0.00000 -0.06444 -0.06468 -1.52566 D42 1.15973 -0.00057 0.00000 0.04835 0.04842 1.20815 D43 2.99987 0.00226 0.00000 0.00300 0.00312 3.00299 D44 2.79484 0.00063 0.00000 -0.05375 -0.05394 2.74090 D45 -0.86763 -0.00050 0.00000 0.05904 0.05916 -0.80847 D46 0.97251 0.00233 0.00000 0.01370 0.01386 0.98637 D47 -0.68819 -0.00173 0.00000 0.07291 0.07337 -0.61483 D48 2.53863 -0.00050 0.00000 0.12655 0.12718 2.66582 D49 2.98763 -0.00063 0.00000 -0.04168 -0.04211 2.94552 D50 -0.06873 0.00060 0.00000 0.01197 0.01171 -0.05702 D51 1.17203 -0.00125 0.00000 0.03234 0.03214 1.20417 D52 -1.88433 -0.00002 0.00000 0.08599 0.08596 -1.79837 D53 -0.86881 -0.00079 0.00000 0.00104 0.00127 -0.86754 D54 1.07484 -0.00028 0.00000 -0.00317 -0.00298 1.07186 D55 -2.99004 -0.00001 0.00000 0.00334 0.00305 -2.98700 D56 -2.95945 -0.00208 0.00000 -0.01231 -0.01159 -2.97103 D57 -1.01580 -0.00157 0.00000 -0.01652 -0.01584 -1.03164 D58 1.20250 -0.00130 0.00000 -0.01001 -0.00981 1.19269 D59 1.21326 -0.00082 0.00000 -0.00321 -0.00351 1.20976 D60 -3.12628 -0.00030 0.00000 -0.00742 -0.00776 -3.13404 D61 -0.90797 -0.00003 0.00000 -0.00091 -0.00173 -0.90970 D62 -1.15561 0.00122 0.00000 -0.02947 -0.02962 -1.18523 D63 -3.12152 -0.00108 0.00000 -0.01796 -0.01770 -3.13921 D64 0.68705 -0.00045 0.00000 -0.12339 -0.12379 0.56325 D65 1.95650 0.00178 0.00000 -0.00741 -0.00767 1.94883 D66 -0.00941 -0.00052 0.00000 0.00409 0.00426 -0.00515 D67 -2.48403 0.00010 0.00000 -0.10133 -0.10184 -2.58587 D68 0.00711 0.00076 0.00000 -0.00945 -0.00969 -0.00257 D69 3.12533 0.00120 0.00000 0.00810 0.00773 3.13306 D70 0.00105 0.00007 0.00000 0.00140 0.00140 0.00245 D71 -1.88892 -0.00057 0.00000 0.03300 0.03302 -1.85590 D72 1.92928 -0.00019 0.00000 -0.08454 -0.08545 1.84384 D73 1.89777 0.00072 0.00000 -0.02909 -0.02907 1.86870 D74 0.00781 0.00008 0.00000 0.00251 0.00255 0.01036 D75 -2.45718 0.00045 0.00000 -0.11503 -0.11592 -2.57310 D76 -1.93847 -0.00007 0.00000 0.07524 0.07616 -1.86231 D77 2.45475 -0.00071 0.00000 0.10684 0.10778 2.56253 D78 -0.01024 -0.00034 0.00000 -0.01070 -0.01068 -0.02092 D79 1.16461 -0.00195 0.00000 0.00772 0.00783 1.17243 D80 -1.95060 -0.00261 0.00000 -0.00432 -0.00405 -1.95465 D81 3.11135 0.00104 0.00000 0.00372 0.00334 3.11469 D82 -0.00386 0.00037 0.00000 -0.00831 -0.00853 -0.01239 D83 -0.67880 0.00079 0.00000 0.12059 0.12118 -0.55762 D84 2.48918 0.00012 0.00000 0.10855 0.10931 2.59848 D85 -0.00202 -0.00071 0.00000 0.01097 0.01120 0.00918 D86 -3.12271 -0.00124 0.00000 0.00132 0.00173 -3.12098 Item Value Threshold Converged? Maximum Force 0.033259 0.000450 NO RMS Force 0.003873 0.000300 NO Maximum Displacement 0.162539 0.001800 NO RMS Displacement 0.035883 0.001200 NO Predicted change in Energy= 7.338817D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.350536 -0.693587 -0.662181 2 6 0 -1.404475 -1.366511 0.144191 3 6 0 -0.993953 -0.767829 1.448035 4 6 0 -0.983175 0.756139 1.441617 5 6 0 -1.373012 1.349235 0.126064 6 6 0 -2.337697 0.683586 -0.670340 7 1 0 -2.977109 -1.273788 -1.356821 8 1 0 -1.238542 -2.445719 0.009772 9 1 0 -1.713649 -1.133287 2.232360 10 1 0 -1.704923 1.138830 2.215573 11 1 0 -1.215578 2.431994 -0.000286 12 1 0 -2.956647 1.267329 -1.368395 13 1 0 0.034514 1.123956 1.751052 14 1 0 0.022379 -1.149368 1.747126 15 6 0 1.413195 1.148675 -0.226952 16 6 0 0.274906 0.723203 -1.082911 17 6 0 0.285550 -0.708153 -1.089981 18 6 0 1.417136 -1.130864 -0.229571 19 1 0 -0.030454 1.337422 -1.932627 20 1 0 -0.026471 -1.324028 -1.934068 21 8 0 1.866105 2.227628 0.125760 22 8 0 1.868231 -2.207590 0.133136 23 8 0 2.079075 0.010330 0.267749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.413539 0.000000 3 C 2.509749 1.492299 0.000000 4 C 2.897817 2.523182 1.524020 0.000000 5 C 2.397916 2.715988 2.524530 1.494796 0.000000 6 C 1.377256 2.395258 2.898235 2.510051 1.417027 7 H 1.100797 2.175963 3.472193 3.990944 3.413550 8 H 2.181288 1.100133 2.223452 3.516716 3.799116 9 H 2.996218 2.123777 1.125472 2.174580 3.273443 10 H 3.472180 3.264601 2.174843 1.125336 2.126143 11 H 3.390499 3.805941 3.519320 2.222967 1.101416 12 H 2.170553 3.410904 3.990779 3.471610 2.178995 13 H 3.849106 3.294710 2.174492 1.125491 2.161588 14 H 3.412216 2.156957 1.126036 2.176105 3.289069 15 C 4.212959 3.795151 3.503274 2.946319 2.815634 16 C 3.012848 2.948390 3.199823 2.820833 2.137562 17 C 2.670613 2.193809 2.842923 3.187915 2.909027 18 C 3.817554 2.855997 2.959647 3.480682 3.749973 19 H 3.334937 3.675916 4.097473 3.554024 2.457806 20 H 2.723313 2.493966 3.561460 4.078925 3.633683 21 O 5.189837 4.859513 4.347540 3.466289 3.356107 22 O 4.552222 3.379074 3.463231 4.315823 4.812141 23 O 4.580581 3.747810 3.382618 3.363268 3.705354 6 7 8 9 10 6 C 0.000000 7 H 2.170579 0.000000 8 H 3.385741 2.502722 0.000000 9 H 3.480823 3.807662 2.624519 0.000000 10 H 2.989339 4.494573 4.234626 2.272195 0.000000 11 H 2.182900 4.321573 4.877777 4.236037 2.611850 12 H 1.100517 2.541225 4.317170 4.502603 3.798441 13 H 3.418252 4.947517 4.170768 2.895320 1.800456 14 H 3.843673 4.318205 2.507757 1.802639 2.904973 15 C 3.805534 5.140010 4.472965 4.586144 3.960894 16 C 2.645274 3.826042 3.677845 4.288581 3.869427 17 C 2.999076 3.322061 2.559579 3.900702 4.277852 18 C 4.193480 4.538779 2.973004 3.982829 4.569190 19 H 2.710025 3.979038 4.420921 5.126857 4.477817 20 H 3.311991 3.006992 2.550651 4.499119 5.109050 21 O 4.548603 6.157490 5.611814 5.343047 4.278440 22 O 5.166652 5.154539 3.118327 4.288442 5.320009 23 O 4.565212 5.463807 4.135857 4.421799 4.402973 11 12 13 14 15 11 H 0.000000 12 H 2.501897 0.000000 13 H 2.518109 4.324182 0.000000 14 H 4.172785 4.941811 2.273360 0.000000 15 C 2.934064 4.518019 2.411197 3.333519 0.000000 16 C 2.512685 3.289454 2.872236 3.402852 1.486404 17 C 3.647100 3.806821 3.389854 2.883245 2.337566 18 C 4.435957 5.116467 3.304350 2.419301 2.279544 19 H 2.517250 2.980918 3.690430 4.441564 2.242560 20 H 4.388757 3.952347 4.424529 3.685659 3.331838 21 O 3.091023 5.139418 2.685962 4.175195 1.222159 22 O 5.572559 6.132626 4.132719 2.670574 3.406059 23 O 4.097687 5.442014 2.760540 2.786297 1.408529 16 17 18 19 20 16 C 0.000000 17 C 1.431413 0.000000 18 C 2.338899 1.483064 0.000000 19 H 1.092028 2.234791 3.329918 0.000000 20 H 2.237510 1.090478 2.242013 2.661453 0.000000 21 O 2.501219 3.548942 3.406949 2.937066 4.520950 22 O 3.550634 2.499840 1.222448 4.521005 2.940052 23 O 2.363789 2.361436 1.409899 3.324596 3.325934 21 22 23 21 O 0.000000 22 O 4.435224 0.000000 23 O 2.232023 2.231982 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.347757 -0.652626 -0.663228 2 6 0 -1.408995 -1.346308 0.134032 3 6 0 -0.982338 -0.763065 1.439691 4 6 0 -0.946502 0.760529 1.443148 5 6 0 -1.332912 1.368614 0.133440 6 6 0 -2.312286 0.724174 -0.662480 7 1 0 -2.987168 -1.217858 -1.358512 8 1 0 -1.261508 -2.427187 -0.008239 9 1 0 -1.704132 -1.121813 2.225185 10 1 0 -1.658080 1.149915 2.223158 11 1 0 -1.158289 2.449450 0.013366 12 1 0 -2.924928 1.322600 -1.353633 13 1 0 0.078597 1.109525 1.749911 14 1 0 0.029017 -1.163217 1.731236 15 6 0 1.447866 1.124631 -0.234716 16 6 0 0.298578 0.723576 -1.087762 17 6 0 0.285620 -0.707684 -1.104208 18 6 0 1.414263 -1.154598 -0.252205 19 1 0 -0.000755 1.348320 -1.931930 20 1 0 -0.040598 -1.312768 -1.950729 21 8 0 1.920188 2.193647 0.122762 22 8 0 1.849327 -2.240959 0.101234 23 8 0 2.097311 -0.027740 0.249244 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200988 0.8737300 0.6712406 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.8265972537 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\Regioselectivity\Exo\guess3 frozen\distance2\KK_exo_distance2_frozen2_DER.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.001690 0.002984 0.003080 Ang= -0.53 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.491803201263E-01 A.U. after 15 cycles NFock= 14 Conv=0.29D-08 -V/T= 0.9990 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 0.005997209 -0.013859200 0.006077701 2 6 0.007800151 0.011969975 -0.012250613 3 6 -0.000845813 -0.000989050 -0.003025226 4 6 -0.001290129 0.000894178 -0.003257987 5 6 0.005855176 -0.011140232 -0.011004124 6 6 0.006144714 0.014220374 0.006908753 7 1 0.000233048 0.001557528 -0.000139901 8 1 -0.000680269 -0.000561718 0.001961380 9 1 -0.000163029 0.000185194 -0.000152940 10 1 -0.000338815 -0.000278895 -0.000286906 11 1 -0.000741874 0.000139457 0.001976338 12 1 0.000231679 -0.001440399 -0.000151760 13 1 -0.001009510 0.000653737 -0.000647787 14 1 -0.001228008 -0.000441647 -0.000351228 15 6 0.001759563 0.002834010 0.001134421 16 6 -0.008225423 -0.007968808 0.005903123 17 6 -0.009325968 0.007041888 0.007068260 18 6 0.001281961 -0.003068463 0.001178866 19 1 -0.001245981 0.001103820 0.000251541 20 1 -0.001784023 -0.001259633 0.000431701 21 8 -0.000632325 -0.001791770 -0.000843470 22 8 -0.000513910 0.002008115 -0.001066958 23 8 -0.001278424 0.000191537 0.000286815 ------------------------------------------------------------------- Cartesian Forces: Max 0.014220374 RMS 0.004852593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013197016 RMS 0.002142744 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.06165 0.00090 0.00665 0.00894 0.01023 Eigenvalues --- 0.01048 0.01278 0.01836 0.02065 0.02264 Eigenvalues --- 0.02284 0.02992 0.03458 0.03603 0.03698 Eigenvalues --- 0.04047 0.04827 0.04948 0.05097 0.05379 Eigenvalues --- 0.06772 0.07018 0.07253 0.07496 0.08216 Eigenvalues --- 0.08633 0.08642 0.09037 0.09585 0.10375 Eigenvalues --- 0.11745 0.12737 0.12962 0.14925 0.15828 Eigenvalues --- 0.15868 0.20045 0.22151 0.24999 0.25000 Eigenvalues --- 0.27014 0.29358 0.29701 0.31173 0.31174 Eigenvalues --- 0.31189 0.31193 0.31603 0.32284 0.33354 Eigenvalues --- 0.33371 0.33426 0.33914 0.33915 0.33926 Eigenvalues --- 0.33931 0.34464 0.37937 0.41480 0.43385 Eigenvalues --- 0.48961 0.94854 0.94861 Eigenvectors required to have negative eigenvalues: R15 R6 D75 D77 R20 1 0.57656 0.53051 -0.14964 0.14576 -0.13843 D84 D67 D48 R13 D4 1 0.13290 -0.13176 0.12623 -0.12463 -0.12221 RFO step: Lambda0=1.394430915D-03 Lambda=-3.48071191D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02533541 RMS(Int)= 0.00058857 Iteration 2 RMS(Cart)= 0.00054840 RMS(Int)= 0.00027795 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00027795 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67120 -0.01077 0.00000 -0.03762 -0.03758 2.63362 R2 2.60264 0.00557 0.00000 0.02051 0.02071 2.62335 R3 2.08020 -0.00087 0.00000 -0.00265 -0.00265 2.07756 R4 2.82004 -0.00473 0.00000 -0.01696 -0.01700 2.80303 R5 2.07895 0.00021 0.00000 0.00234 0.00234 2.08129 R6 4.14570 -0.01320 0.00000 -0.08842 -0.08825 4.05745 R7 2.87998 -0.00114 0.00000 -0.00756 -0.00747 2.87251 R8 2.12683 -0.00006 0.00000 -0.00018 -0.00018 2.12665 R9 2.12790 -0.00105 0.00000 -0.00428 -0.00428 2.12362 R10 2.82476 -0.00526 0.00000 -0.02737 -0.02726 2.79749 R11 2.12658 -0.00007 0.00000 0.00015 0.00015 2.12672 R12 2.12687 -0.00088 0.00000 -0.00348 -0.00348 2.12339 R13 2.67779 -0.01152 0.00000 -0.04813 -0.04798 2.62981 R14 2.08137 -0.00020 0.00000 -0.00249 -0.00249 2.07888 R15 4.03941 -0.01137 0.00000 0.11652 0.11618 4.15559 R16 2.07967 -0.00080 0.00000 -0.00309 -0.00309 2.07658 R17 2.80890 0.00108 0.00000 -0.00270 -0.00249 2.80641 R18 2.30955 -0.00206 0.00000 -0.00286 -0.00286 2.30668 R19 2.66173 -0.00110 0.00000 0.00104 0.00094 2.66268 R20 2.70498 -0.00625 0.00000 -0.03581 -0.03586 2.66912 R21 2.06363 0.00077 0.00000 -0.00067 -0.00067 2.06296 R22 2.80258 0.00089 0.00000 0.00777 0.00769 2.81028 R23 2.06070 0.00089 0.00000 0.00557 0.00557 2.06628 R24 2.31009 -0.00227 0.00000 -0.00321 -0.00321 2.30688 R25 2.66432 -0.00080 0.00000 -0.00146 -0.00173 2.66259 A1 2.06368 -0.00042 0.00000 0.00000 0.00004 2.06372 A2 2.08291 0.00150 0.00000 0.00961 0.00932 2.09224 A3 2.12776 -0.00112 0.00000 -0.01365 -0.01385 2.11391 A4 2.08467 0.00035 0.00000 0.00152 0.00120 2.08587 A5 2.09237 0.00005 0.00000 0.00617 0.00622 2.09859 A6 1.62262 -0.00041 0.00000 -0.00169 -0.00161 1.62101 A7 2.04745 -0.00069 0.00000 -0.01356 -0.01349 2.03397 A8 1.73069 0.00029 0.00000 0.01908 0.01932 1.75001 A9 1.68047 0.00097 0.00000 -0.00055 -0.00066 1.67981 A10 1.98170 -0.00050 0.00000 0.00048 0.00047 1.98217 A11 1.87832 0.00021 0.00000 -0.00126 -0.00132 1.87700 A12 1.92243 -0.00033 0.00000 -0.00365 -0.00361 1.91882 A13 1.90939 0.00026 0.00000 -0.00269 -0.00271 1.90668 A14 1.91087 0.00050 0.00000 0.00907 0.00910 1.91997 A15 1.85671 -0.00011 0.00000 -0.00239 -0.00239 1.85432 A16 1.98081 -0.00017 0.00000 0.00190 0.00206 1.98287 A17 1.90988 0.00028 0.00000 -0.00036 -0.00046 1.90942 A18 1.90925 0.00041 0.00000 0.00844 0.00844 1.91769 A19 1.87873 -0.00004 0.00000 -0.00775 -0.00775 1.87098 A20 1.92635 -0.00053 0.00000 -0.00393 -0.00407 1.92229 A21 1.85429 0.00007 0.00000 0.00141 0.00141 1.85569 A22 2.07807 0.00053 0.00000 0.01458 0.01397 2.09203 A23 2.04175 -0.00074 0.00000 -0.00697 -0.00736 2.03439 A24 1.75230 0.00004 0.00000 -0.01864 -0.01860 1.73370 A25 2.08820 -0.00011 0.00000 0.01234 0.01199 2.10019 A26 1.64024 -0.00051 0.00000 -0.03195 -0.03173 1.60851 A27 1.68387 0.00129 0.00000 0.00265 0.00274 1.68661 A28 2.06319 -0.00038 0.00000 0.00032 0.00044 2.06363 A29 2.12811 -0.00106 0.00000 -0.01495 -0.01527 2.11284 A30 2.08312 0.00139 0.00000 0.01009 0.00972 2.09285 A31 2.34996 0.00006 0.00000 0.00281 0.00266 2.35262 A32 1.91022 -0.00023 0.00000 -0.00482 -0.00455 1.90568 A33 2.02298 0.00018 0.00000 0.00206 0.00191 2.02489 A34 1.75265 -0.00055 0.00000 -0.01759 -0.01735 1.73530 A35 1.87694 0.00067 0.00000 -0.01588 -0.01609 1.86086 A36 1.63062 -0.00075 0.00000 -0.04746 -0.04674 1.58388 A37 1.85811 0.00063 0.00000 0.00880 0.00827 1.86639 A38 2.09580 -0.00052 0.00000 0.01393 0.01204 2.10784 A39 2.16599 0.00024 0.00000 0.02694 0.02546 2.19145 A40 1.86667 0.00104 0.00000 0.01855 0.01850 1.88518 A41 1.74759 -0.00060 0.00000 -0.01143 -0.01151 1.73608 A42 1.61636 -0.00101 0.00000 -0.04261 -0.04247 1.57388 A43 1.86275 0.00049 0.00000 0.00307 0.00317 1.86592 A44 2.17298 0.00024 0.00000 0.01244 0.01231 2.18530 A45 2.10182 -0.00041 0.00000 0.00620 0.00541 2.10723 A46 2.35285 0.00010 0.00000 0.00231 0.00239 2.35525 A47 1.90939 -0.00014 0.00000 -0.00504 -0.00520 1.90420 A48 2.02086 0.00004 0.00000 0.00270 0.00278 2.02364 A49 1.88422 -0.00074 0.00000 -0.00159 -0.00185 1.88237 D1 0.60474 0.00056 0.00000 -0.00670 -0.00657 0.59817 D2 -2.90770 -0.00049 0.00000 -0.02739 -0.02747 -2.93516 D3 -1.18004 0.00040 0.00000 -0.02814 -0.02830 -1.20834 D4 -2.67655 0.00021 0.00000 -0.03957 -0.03954 -2.71609 D5 0.09420 -0.00084 0.00000 -0.06026 -0.06044 0.03376 D6 1.82187 0.00005 0.00000 -0.06101 -0.06128 1.76059 D7 0.00442 0.00006 0.00000 -0.00883 -0.00888 -0.00446 D8 3.00318 -0.00025 0.00000 -0.04472 -0.04443 2.95874 D9 -2.99370 0.00019 0.00000 0.02293 0.02255 -2.97115 D10 0.00506 -0.00012 0.00000 -0.01295 -0.01301 -0.00794 D11 -0.57483 -0.00058 0.00000 -0.00007 -0.00009 -0.57492 D12 1.54110 -0.00043 0.00000 -0.00404 -0.00413 1.53697 D13 -2.72489 -0.00062 0.00000 -0.00951 -0.00960 -2.73448 D14 2.92822 0.00029 0.00000 0.01606 0.01605 2.94427 D15 -1.23904 0.00044 0.00000 0.01209 0.01201 -1.22703 D16 0.77816 0.00025 0.00000 0.00662 0.00655 0.78471 D17 1.14783 -0.00080 0.00000 0.00970 0.00991 1.15774 D18 -3.01942 -0.00065 0.00000 0.00573 0.00587 -3.01355 D19 -1.00222 -0.00084 0.00000 0.00025 0.00041 -1.00182 D20 1.02815 0.00034 0.00000 0.00960 0.00943 1.03758 D21 2.96735 0.00096 0.00000 0.01415 0.01394 2.98128 D22 -1.19454 0.00020 0.00000 0.00854 0.00870 -1.18584 D23 -1.07428 0.00003 0.00000 0.00545 0.00546 -1.06881 D24 0.86492 0.00065 0.00000 0.01000 0.00997 0.87489 D25 2.98622 -0.00011 0.00000 0.00439 0.00474 2.99095 D26 3.13140 0.00044 0.00000 0.01552 0.01540 -3.13639 D27 -1.21259 0.00106 0.00000 0.02007 0.01990 -1.19269 D28 0.90871 0.00030 0.00000 0.01445 0.01467 0.92338 D29 -0.00999 0.00005 0.00000 0.01938 0.01925 0.00926 D30 2.08873 0.00009 0.00000 0.01050 0.01041 2.09914 D31 -2.16963 0.00056 0.00000 0.01675 0.01664 -2.15299 D32 -2.10842 -0.00006 0.00000 0.02257 0.02253 -2.08588 D33 -0.00970 -0.00003 0.00000 0.01369 0.01370 0.00400 D34 2.01513 0.00044 0.00000 0.01995 0.01992 2.03505 D35 2.14639 -0.00036 0.00000 0.02183 0.02180 2.16820 D36 -2.03807 -0.00033 0.00000 0.01295 0.01296 -2.02511 D37 -0.01325 0.00014 0.00000 0.01921 0.01919 0.00595 D38 0.59062 0.00068 0.00000 -0.03068 -0.03078 0.55984 D39 -2.95876 -0.00018 0.00000 0.02354 0.02339 -2.93537 D40 -1.16392 0.00111 0.00000 0.01398 0.01408 -1.14984 D41 -1.52566 0.00047 0.00000 -0.02600 -0.02609 -1.55175 D42 1.20815 -0.00040 0.00000 0.02821 0.02808 1.23623 D43 3.00299 0.00089 0.00000 0.01866 0.01877 3.02176 D44 2.74090 0.00070 0.00000 -0.02123 -0.02131 2.71959 D45 -0.80847 -0.00017 0.00000 0.03298 0.03286 -0.77562 D46 0.98637 0.00112 0.00000 0.02343 0.02355 1.00991 D47 -0.61483 -0.00069 0.00000 0.02634 0.02650 -0.58832 D48 2.66582 -0.00019 0.00000 0.06336 0.06373 2.72954 D49 2.94552 0.00035 0.00000 -0.02481 -0.02520 2.92032 D50 -0.05702 0.00085 0.00000 0.01221 0.01202 -0.04499 D51 1.20417 -0.00083 0.00000 -0.01113 -0.01134 1.19284 D52 -1.79837 -0.00033 0.00000 0.02589 0.02589 -1.77248 D53 -0.86754 -0.00068 0.00000 0.00387 0.00413 -0.86341 D54 1.07186 -0.00001 0.00000 0.00124 0.00135 1.07321 D55 -2.98700 0.00014 0.00000 0.00465 0.00499 -2.98201 D56 -2.97103 -0.00111 0.00000 0.00044 0.00026 -2.97078 D57 -1.03164 -0.00044 0.00000 -0.00219 -0.00252 -1.03416 D58 1.19269 -0.00029 0.00000 0.00122 0.00112 1.19380 D59 1.20976 -0.00110 0.00000 -0.00699 -0.00702 1.20274 D60 -3.13404 -0.00042 0.00000 -0.00962 -0.00980 3.13935 D61 -0.90970 -0.00027 0.00000 -0.00621 -0.00616 -0.91587 D62 -1.18523 0.00062 0.00000 -0.02219 -0.02239 -1.20763 D63 -3.13921 -0.00010 0.00000 -0.00077 -0.00064 -3.13986 D64 0.56325 -0.00076 0.00000 -0.08563 -0.08556 0.47770 D65 1.94883 0.00056 0.00000 -0.01444 -0.01462 1.93421 D66 -0.00515 -0.00015 0.00000 0.00698 0.00713 0.00198 D67 -2.58587 -0.00082 0.00000 -0.07788 -0.07778 -2.66365 D68 -0.00257 0.00032 0.00000 0.01325 0.01326 0.01068 D69 3.13306 0.00027 0.00000 0.01940 0.01941 -3.13072 D70 0.00245 -0.00004 0.00000 -0.00486 -0.00499 -0.00255 D71 -1.85590 0.00001 0.00000 -0.00078 -0.00091 -1.85681 D72 1.84384 -0.00041 0.00000 -0.03978 -0.03999 1.80385 D73 1.86870 -0.00012 0.00000 -0.02737 -0.02754 1.84116 D74 0.01036 -0.00007 0.00000 -0.02329 -0.02345 -0.01310 D75 -2.57310 -0.00049 0.00000 -0.06229 -0.06253 -2.63563 D76 -1.86231 0.00027 0.00000 0.05616 0.05672 -1.80559 D77 2.56253 0.00032 0.00000 0.06024 0.06080 2.62333 D78 -0.02092 -0.00010 0.00000 0.02124 0.02172 0.00080 D79 1.17243 -0.00074 0.00000 0.01362 0.01369 1.18612 D80 -1.95465 -0.00078 0.00000 0.01582 0.01598 -1.93867 D81 3.11469 0.00031 0.00000 0.03029 0.03027 -3.13822 D82 -0.01239 0.00027 0.00000 0.03249 0.03256 0.02017 D83 -0.55762 0.00094 0.00000 0.06983 0.06994 -0.48768 D84 2.59848 0.00090 0.00000 0.07203 0.07223 2.67072 D85 0.00918 -0.00038 0.00000 -0.02821 -0.02808 -0.01890 D86 -3.12098 -0.00041 0.00000 -0.02649 -0.02628 3.13592 Item Value Threshold Converged? Maximum Force 0.013197 0.000450 NO RMS Force 0.002143 0.000300 NO Maximum Displacement 0.134144 0.001800 NO RMS Displacement 0.025456 0.001200 NO Predicted change in Energy=-1.193327D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.313756 -0.693423 -0.659581 2 6 0 -1.374844 -1.347728 0.135780 3 6 0 -0.980466 -0.755852 1.437445 4 6 0 -0.991156 0.764168 1.442157 5 6 0 -1.404958 1.358184 0.150875 6 6 0 -2.326706 0.694720 -0.653395 7 1 0 -2.906123 -1.263896 -1.389191 8 1 0 -1.201508 -2.428533 0.013970 9 1 0 -1.701235 -1.134274 2.214466 10 1 0 -1.713377 1.130533 2.223649 11 1 0 -1.240106 2.439278 0.031415 12 1 0 -2.923971 1.259328 -1.382800 13 1 0 0.020320 1.152387 1.740129 14 1 0 0.033892 -1.134127 1.738848 15 6 0 1.408192 1.132601 -0.231464 16 6 0 0.281787 0.704260 -1.099346 17 6 0 0.268502 -0.708077 -1.089104 18 6 0 1.399802 -1.145057 -0.228420 19 1 0 -0.062715 1.336478 -1.919936 20 1 0 -0.089345 -1.341094 -1.905692 21 8 0 1.868041 2.210007 0.111614 22 8 0 1.849282 -2.224306 0.122894 23 8 0 2.055317 -0.007968 0.283989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393654 0.000000 3 C 2.485775 1.483301 0.000000 4 C 2.879436 2.512756 1.520065 0.000000 5 C 2.385759 2.706121 2.510896 1.480370 0.000000 6 C 1.388217 2.387558 2.878911 2.485932 1.391637 7 H 1.099395 2.162726 3.457765 3.974504 3.391254 8 H 2.168265 1.101373 2.207487 3.503899 3.794648 9 H 2.971477 2.114954 1.125377 2.169045 3.249389 10 H 3.464143 3.258156 2.171111 1.125414 2.107923 11 H 3.382901 3.790840 3.500456 2.204124 1.100097 12 H 2.169942 3.391552 3.973908 3.458517 2.160864 13 H 3.822766 3.281919 2.175906 1.123648 2.144644 14 H 3.384987 2.144759 1.123770 2.177677 3.286877 15 C 4.167798 3.745956 3.472348 2.948495 2.847961 16 C 2.980563 2.912150 3.187557 2.843099 2.199041 17 C 2.617778 2.147110 2.818804 3.187715 2.933846 18 C 3.765685 2.805775 2.931256 3.486065 3.778460 19 H 3.282709 3.626653 4.061049 3.534574 2.467863 20 H 2.630642 2.412501 3.509013 4.056290 3.639562 21 O 5.148988 4.813976 4.320665 3.469266 3.382258 22 O 4.504082 3.341188 3.448460 4.328917 4.839948 23 O 4.522054 3.685502 3.332533 3.349410 3.722580 6 7 8 9 10 6 C 0.000000 7 H 2.171013 0.000000 8 H 3.386171 2.496188 0.000000 9 H 3.458476 3.801960 2.601349 0.000000 10 H 2.973800 4.495392 4.220384 2.264858 0.000000 11 H 2.166368 4.302004 4.867996 4.212912 2.596669 12 H 1.098881 2.523296 4.303274 4.490516 3.806390 13 H 3.383334 4.918856 4.158783 2.901304 1.799993 14 H 3.826216 4.294783 2.485338 1.799133 2.901149 15 C 3.784076 5.069205 4.421814 4.559587 3.971370 16 C 2.646356 3.757715 3.640608 4.277141 3.899319 17 C 2.982078 3.236856 2.517473 3.869766 4.275823 18 C 4.177589 4.461222 2.910820 3.947688 4.569774 19 H 2.672385 3.889551 4.383167 5.087499 4.465019 20 H 3.273923 2.864782 2.470735 4.429071 5.079161 21 O 4.525179 6.092050 5.563068 5.324091 4.295639 22 O 5.153854 5.081601 3.059558 4.262513 5.325472 23 O 4.535922 5.384494 4.066811 4.371155 4.388795 11 12 13 14 15 11 H 0.000000 12 H 2.495534 0.000000 13 H 2.482835 4.293364 0.000000 14 H 4.160244 4.921613 2.286555 0.000000 15 C 2.964792 4.484336 2.411174 3.302860 0.000000 16 C 2.570033 3.265782 2.886486 3.390644 1.485086 17 C 3.665694 3.761493 3.395214 2.869473 2.328633 18 C 4.459158 5.080224 3.325117 2.394989 2.277676 19 H 2.531836 2.912260 3.665633 4.415872 2.248570 20 H 4.400892 3.882103 4.418312 3.652492 3.341380 21 O 3.117623 5.108860 2.680429 4.146713 1.220643 22 O 5.594793 6.098096 4.166846 2.663726 3.404256 23 O 4.112496 5.401624 2.758257 2.733315 1.409029 16 17 18 19 20 16 C 0.000000 17 C 1.412437 0.000000 18 C 2.329902 1.487134 0.000000 19 H 1.091673 2.231634 3.340389 0.000000 20 H 2.229665 1.093426 2.251494 2.677743 0.000000 21 O 2.499980 3.537720 3.404604 2.935654 4.528929 22 O 3.539408 2.503349 1.220751 4.528584 2.941683 23 O 2.359300 2.359713 1.408984 3.339294 3.342380 21 22 23 21 O 0.000000 22 O 4.434368 0.000000 23 O 2.232532 2.231716 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.290659 -0.710128 -0.661745 2 6 0 -1.344990 -1.356486 0.132108 3 6 0 -0.952275 -0.760414 1.432360 4 6 0 -0.974614 0.759484 1.435733 5 6 0 -1.395828 1.349128 0.144845 6 6 0 -2.314244 0.677880 -0.656774 7 1 0 -2.880252 -1.285794 -1.389522 8 1 0 -1.163640 -2.436040 0.010882 9 1 0 -1.668392 -1.143642 2.211324 10 1 0 -1.697887 1.121012 2.218504 11 1 0 -1.239540 2.431346 0.024048 12 1 0 -2.917441 1.237225 -1.385353 13 1 0 0.034513 1.155720 1.731103 14 1 0 0.065623 -1.130623 1.731841 15 6 0 1.418113 1.144777 -0.243560 16 6 0 0.293103 0.707017 -1.108545 17 6 0 0.290676 -0.705370 -1.097007 18 6 0 1.427203 -1.132875 -0.238455 19 1 0 -0.058061 1.335825 -1.928932 20 1 0 -0.064118 -1.341859 -1.912228 21 8 0 1.870445 2.225991 0.097526 22 8 0 1.885728 -2.208323 0.112824 23 8 0 2.075113 0.009676 0.271472 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2228395 0.8844972 0.6779445 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.0818046055 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\Regioselectivity\Exo\guess3 frozen\distance2\KK_exo_distance2_frozen2_DER.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999938 0.003803 0.000834 -0.010474 Ang= 1.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.499287118128E-01 A.U. after 15 cycles NFock= 14 Conv=0.32D-08 -V/T= 0.9989 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 -0.002945042 -0.008797528 -0.002238838 2 6 0.000916831 -0.002599775 -0.003042672 3 6 0.001653400 -0.000822564 0.004580008 4 6 0.002128686 0.000054970 0.005098119 5 6 0.002535440 0.002576546 -0.005910721 6 6 -0.001652135 0.008381561 -0.002556436 7 1 -0.001017024 0.000796930 -0.000720101 8 1 -0.000556323 -0.001254469 0.001309195 9 1 -0.000482824 -0.000088689 0.000478753 10 1 -0.000364321 -0.000191541 0.001036987 11 1 -0.000050916 0.001649618 0.000682110 12 1 -0.001385298 -0.000568944 -0.000812984 13 1 0.000582619 0.000337747 0.000811773 14 1 0.000452990 -0.000011753 0.001054911 15 6 0.000450751 0.002004952 -0.000021846 16 6 -0.001309867 -0.002842142 0.000547348 17 6 0.000391040 0.002339358 -0.002947460 18 6 0.000341427 -0.001331494 0.002124141 19 1 -0.001213741 0.000864587 0.001051495 20 1 0.000591409 -0.000443967 0.000215493 21 8 0.000346639 0.000524848 0.000166843 22 8 0.000155490 -0.000208914 -0.000865594 23 8 0.000430768 -0.000369336 -0.000040523 ------------------------------------------------------------------- Cartesian Forces: Max 0.008797528 RMS 0.002242246 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007899922 RMS 0.001291937 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.06167 0.00303 0.00675 0.00881 0.00909 Eigenvalues --- 0.01043 0.01221 0.01775 0.02066 0.02234 Eigenvalues --- 0.02305 0.02904 0.03199 0.03566 0.03688 Eigenvalues --- 0.03997 0.04898 0.04978 0.05095 0.05355 Eigenvalues --- 0.06813 0.07001 0.07318 0.07566 0.08229 Eigenvalues --- 0.08664 0.08674 0.09082 0.09720 0.10381 Eigenvalues --- 0.11816 0.12805 0.12940 0.14816 0.15739 Eigenvalues --- 0.15785 0.20076 0.22118 0.25000 0.25002 Eigenvalues --- 0.27064 0.29308 0.29713 0.31173 0.31175 Eigenvalues --- 0.31189 0.31202 0.31604 0.32618 0.33342 Eigenvalues --- 0.33371 0.33439 0.33914 0.33915 0.33926 Eigenvalues --- 0.33948 0.34509 0.39274 0.41563 0.43380 Eigenvalues --- 0.48955 0.94857 0.94862 Eigenvectors required to have negative eigenvalues: R15 R6 D77 D75 D67 1 0.55435 0.54739 0.15723 -0.15187 -0.14230 R20 D84 D83 D64 D48 1 -0.13905 0.13754 0.13149 -0.13138 0.12715 RFO step: Lambda0=1.522760496D-06 Lambda=-1.28206313D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01655993 RMS(Int)= 0.00026891 Iteration 2 RMS(Cart)= 0.00025066 RMS(Int)= 0.00008189 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00008188 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63362 0.00424 0.00000 0.01276 0.01277 2.64639 R2 2.62335 0.00790 0.00000 0.02093 0.02090 2.64425 R3 2.07756 0.00061 0.00000 0.00169 0.00169 2.07924 R4 2.80303 0.00660 0.00000 0.02079 0.02079 2.82382 R5 2.08129 0.00100 0.00000 0.00350 0.00350 2.08480 R6 4.05745 0.00227 0.00000 0.00910 0.00913 4.06658 R7 2.87251 0.00284 0.00000 0.00800 0.00803 2.88053 R8 2.12665 0.00067 0.00000 0.00254 0.00254 2.12919 R9 2.12362 0.00070 0.00000 0.00220 0.00220 2.12582 R10 2.79749 0.00773 0.00000 0.02686 0.02688 2.82438 R11 2.12672 0.00089 0.00000 0.00328 0.00328 2.13001 R12 2.12339 0.00086 0.00000 0.00287 0.00287 2.12625 R13 2.62981 0.00407 0.00000 0.01453 0.01449 2.64431 R14 2.07888 0.00154 0.00000 0.00607 0.00607 2.08495 R15 4.15559 -0.00121 0.00000 -0.04624 -0.04627 4.10932 R16 2.07658 0.00100 0.00000 0.00324 0.00324 2.07982 R17 2.80641 0.00150 0.00000 0.00663 0.00654 2.81295 R18 2.30668 0.00064 0.00000 0.00055 0.00055 2.30723 R19 2.66268 0.00099 0.00000 0.00301 0.00294 2.66562 R20 2.66912 0.00108 0.00000 -0.00060 -0.00057 2.66854 R21 2.06296 0.00009 0.00000 0.00172 0.00172 2.06468 R22 2.81028 0.00133 0.00000 0.00374 0.00384 2.81412 R23 2.06628 -0.00010 0.00000 -0.00035 -0.00035 2.06593 R24 2.30688 -0.00001 0.00000 -0.00027 -0.00027 2.30662 R25 2.66259 0.00044 0.00000 0.00279 0.00282 2.66542 A1 2.06372 -0.00089 0.00000 -0.00487 -0.00485 2.05887 A2 2.09224 0.00185 0.00000 0.01327 0.01318 2.10542 A3 2.11391 -0.00098 0.00000 -0.01091 -0.01095 2.10296 A4 2.08587 0.00091 0.00000 0.00278 0.00273 2.08861 A5 2.09859 -0.00035 0.00000 0.00225 0.00214 2.10073 A6 1.62101 -0.00040 0.00000 -0.00440 -0.00436 1.61666 A7 2.03397 -0.00072 0.00000 -0.01328 -0.01338 2.02058 A8 1.75001 -0.00046 0.00000 0.00398 0.00398 1.75399 A9 1.67981 0.00127 0.00000 0.02281 0.02285 1.70266 A10 1.98217 0.00000 0.00000 -0.00187 -0.00191 1.98025 A11 1.87700 -0.00008 0.00000 -0.00420 -0.00421 1.87279 A12 1.91882 0.00061 0.00000 0.01092 0.01095 1.92977 A13 1.90668 0.00022 0.00000 -0.00173 -0.00170 1.90498 A14 1.91997 -0.00061 0.00000 -0.00064 -0.00068 1.91929 A15 1.85432 -0.00015 0.00000 -0.00275 -0.00275 1.85157 A16 1.98287 -0.00014 0.00000 -0.00223 -0.00223 1.98064 A17 1.90942 -0.00013 0.00000 -0.00649 -0.00648 1.90295 A18 1.91769 -0.00025 0.00000 0.00330 0.00330 1.92099 A19 1.87098 0.00038 0.00000 0.00534 0.00534 1.87633 A20 1.92229 0.00036 0.00000 0.00280 0.00278 1.92507 A21 1.85569 -0.00021 0.00000 -0.00289 -0.00290 1.85279 A22 2.09203 0.00059 0.00000 0.00222 0.00221 2.09424 A23 2.03439 -0.00036 0.00000 -0.00885 -0.00887 2.02552 A24 1.73370 -0.00031 0.00000 0.00498 0.00496 1.73866 A25 2.10019 -0.00033 0.00000 0.00314 0.00311 2.10331 A26 1.60851 -0.00008 0.00000 0.00039 0.00037 1.60888 A27 1.68661 0.00068 0.00000 0.00490 0.00494 1.69154 A28 2.06363 -0.00067 0.00000 -0.00256 -0.00256 2.06107 A29 2.11284 -0.00100 0.00000 -0.01031 -0.01032 2.10252 A30 2.09285 0.00169 0.00000 0.01177 0.01176 2.10461 A31 2.35262 0.00023 0.00000 0.00236 0.00236 2.35498 A32 1.90568 -0.00026 0.00000 -0.00419 -0.00424 1.90144 A33 2.02489 0.00003 0.00000 0.00183 0.00183 2.02671 A34 1.73530 -0.00025 0.00000 -0.00111 -0.00117 1.73413 A35 1.86086 0.00159 0.00000 0.01237 0.01237 1.87322 A36 1.58388 -0.00134 0.00000 -0.03190 -0.03187 1.55201 A37 1.86639 -0.00007 0.00000 0.00230 0.00226 1.86864 A38 2.10784 -0.00035 0.00000 0.00074 0.00049 2.10833 A39 2.19145 0.00046 0.00000 0.00881 0.00880 2.20025 A40 1.88518 0.00015 0.00000 -0.00513 -0.00513 1.88004 A41 1.73608 -0.00015 0.00000 -0.00133 -0.00138 1.73470 A42 1.57388 -0.00009 0.00000 -0.00964 -0.00959 1.56429 A43 1.86592 0.00002 0.00000 0.00040 0.00046 1.86639 A44 2.18530 0.00047 0.00000 0.00972 0.00964 2.19494 A45 2.10723 -0.00048 0.00000 -0.00149 -0.00161 2.10562 A46 2.35525 -0.00047 0.00000 -0.00113 -0.00168 2.35356 A47 1.90420 -0.00008 0.00000 -0.00168 -0.00188 1.90232 A48 2.02364 0.00056 0.00000 0.00355 0.00298 2.02662 A49 1.88237 0.00039 0.00000 0.00306 0.00318 1.88555 D1 0.59817 0.00036 0.00000 0.01074 0.01075 0.60892 D2 -2.93516 -0.00024 0.00000 -0.01610 -0.01617 -2.95134 D3 -1.20834 0.00096 0.00000 0.00819 0.00820 -1.20014 D4 -2.71609 0.00013 0.00000 -0.00651 -0.00655 -2.72264 D5 0.03376 -0.00047 0.00000 -0.03334 -0.03348 0.00029 D6 1.76059 0.00072 0.00000 -0.00905 -0.00910 1.75149 D7 -0.00446 -0.00007 0.00000 -0.00193 -0.00192 -0.00639 D8 2.95874 0.00027 0.00000 -0.00769 -0.00759 2.95115 D9 -2.97115 -0.00013 0.00000 0.01303 0.01286 -2.95829 D10 -0.00794 0.00021 0.00000 0.00728 0.00720 -0.00075 D11 -0.57492 -0.00048 0.00000 -0.01409 -0.01411 -0.58904 D12 1.53697 -0.00025 0.00000 -0.02038 -0.02037 1.51660 D13 -2.73448 -0.00015 0.00000 -0.02026 -0.02027 -2.75475 D14 2.94427 0.00003 0.00000 0.00853 0.00840 2.95267 D15 -1.22703 0.00026 0.00000 0.00223 0.00215 -1.22488 D16 0.78471 0.00036 0.00000 0.00235 0.00225 0.78696 D17 1.15774 -0.00097 0.00000 -0.01612 -0.01610 1.14164 D18 -3.01355 -0.00075 0.00000 -0.02241 -0.02236 -3.03591 D19 -1.00182 -0.00065 0.00000 -0.02229 -0.02226 -1.02407 D20 1.03758 0.00083 0.00000 0.00480 0.00479 1.04238 D21 2.98128 0.00084 0.00000 0.00311 0.00317 2.98445 D22 -1.18584 0.00032 0.00000 -0.00045 -0.00046 -1.18630 D23 -1.06881 0.00006 0.00000 0.00234 0.00237 -1.06644 D24 0.87489 0.00007 0.00000 0.00065 0.00075 0.87563 D25 2.99095 -0.00045 0.00000 -0.00291 -0.00288 2.98807 D26 -3.13639 0.00057 0.00000 0.00922 0.00916 -3.12722 D27 -1.19269 0.00058 0.00000 0.00752 0.00754 -1.18515 D28 0.92338 0.00006 0.00000 0.00397 0.00391 0.92729 D29 0.00926 -0.00008 0.00000 0.00751 0.00749 0.01675 D30 2.09914 0.00022 0.00000 0.00828 0.00828 2.10743 D31 -2.15299 -0.00025 0.00000 0.00292 0.00292 -2.15007 D32 -2.08588 -0.00014 0.00000 0.01530 0.01527 -2.07061 D33 0.00400 0.00016 0.00000 0.01607 0.01607 0.02007 D34 2.03505 -0.00031 0.00000 0.01071 0.01071 2.04576 D35 2.16820 0.00026 0.00000 0.01999 0.01995 2.18815 D36 -2.02511 0.00056 0.00000 0.02075 0.02075 -2.00436 D37 0.00595 0.00009 0.00000 0.01540 0.01538 0.02133 D38 0.55984 0.00042 0.00000 -0.00032 -0.00031 0.55953 D39 -2.93537 0.00004 0.00000 -0.01024 -0.01020 -2.94557 D40 -1.14984 0.00056 0.00000 -0.00432 -0.00431 -1.15415 D41 -1.55175 0.00040 0.00000 0.00551 0.00551 -1.54624 D42 1.23623 0.00003 0.00000 -0.00441 -0.00438 1.23185 D43 3.02176 0.00054 0.00000 0.00151 0.00151 3.02327 D44 2.71959 0.00026 0.00000 0.00455 0.00453 2.72413 D45 -0.77562 -0.00012 0.00000 -0.00537 -0.00535 -0.78097 D46 1.00991 0.00040 0.00000 0.00055 0.00054 1.01045 D47 -0.58832 -0.00007 0.00000 -0.00233 -0.00234 -0.59067 D48 2.72954 -0.00012 0.00000 0.00566 0.00566 2.73521 D49 2.92032 0.00032 0.00000 0.01041 0.01043 2.93075 D50 -0.04499 0.00027 0.00000 0.01841 0.01844 -0.02656 D51 1.19284 -0.00038 0.00000 0.00405 0.00403 1.19686 D52 -1.77248 -0.00044 0.00000 0.01205 0.01203 -1.76045 D53 -0.86341 -0.00037 0.00000 -0.00556 -0.00553 -0.86894 D54 1.07321 -0.00008 0.00000 0.00012 0.00012 1.07332 D55 -2.98201 0.00029 0.00000 0.00027 0.00019 -2.98182 D56 -2.97078 -0.00091 0.00000 -0.00862 -0.00858 -2.97936 D57 -1.03416 -0.00062 0.00000 -0.00294 -0.00294 -1.03710 D58 1.19380 -0.00025 0.00000 -0.00279 -0.00286 1.19094 D59 1.20274 -0.00064 0.00000 -0.01242 -0.01237 1.19037 D60 3.13935 -0.00035 0.00000 -0.00674 -0.00673 3.13262 D61 -0.91587 0.00001 0.00000 -0.00659 -0.00665 -0.92252 D62 -1.20763 0.00117 0.00000 -0.01135 -0.01137 -1.21900 D63 -3.13986 -0.00044 0.00000 -0.02502 -0.02502 3.11831 D64 0.47770 -0.00067 0.00000 -0.04974 -0.04974 0.42795 D65 1.93421 0.00135 0.00000 -0.00021 -0.00021 1.93400 D66 0.00198 -0.00026 0.00000 -0.01388 -0.01386 -0.01188 D67 -2.66365 -0.00049 0.00000 -0.03860 -0.03859 -2.70224 D68 0.01068 0.00010 0.00000 0.01462 0.01461 0.02529 D69 -3.13072 0.00024 0.00000 0.02342 0.02341 -3.10731 D70 -0.00255 -0.00012 0.00000 -0.00057 -0.00057 -0.00312 D71 -1.85681 -0.00002 0.00000 0.00287 0.00290 -1.85391 D72 1.80385 0.00012 0.00000 -0.01256 -0.01263 1.79121 D73 1.84116 0.00021 0.00000 0.00404 0.00403 1.84519 D74 -0.01310 0.00031 0.00000 0.00749 0.00749 -0.00560 D75 -2.63563 0.00045 0.00000 -0.00795 -0.00803 -2.64366 D76 -1.80559 0.00016 0.00000 0.02733 0.02737 -1.77822 D77 2.62333 0.00026 0.00000 0.03078 0.03084 2.65417 D78 0.00080 0.00040 0.00000 0.01534 0.01531 0.01611 D79 1.18612 0.00020 0.00000 0.06690 0.06686 1.25299 D80 -1.93867 -0.00037 0.00000 0.00718 0.00717 -1.93149 D81 -3.13822 0.00031 0.00000 0.06090 0.06087 -3.07735 D82 0.02017 -0.00025 0.00000 0.00118 0.00118 0.02135 D83 -0.48768 0.00050 0.00000 0.07949 0.07943 -0.40824 D84 2.67072 -0.00006 0.00000 0.01977 0.01974 2.69046 D85 -0.01890 0.00009 0.00000 -0.00990 -0.00992 -0.02881 D86 3.13592 -0.00034 0.00000 -0.05687 -0.05701 3.07892 Item Value Threshold Converged? Maximum Force 0.007900 0.000450 NO RMS Force 0.001292 0.000300 NO Maximum Displacement 0.090541 0.001800 NO RMS Displacement 0.016545 0.001200 NO Predicted change in Energy=-6.669557D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.317719 -0.701219 -0.667583 2 6 0 -1.375932 -1.354784 0.136804 3 6 0 -0.985082 -0.759548 1.450527 4 6 0 -0.981598 0.764760 1.449103 5 6 0 -1.391699 1.360029 0.140941 6 6 0 -2.322244 0.698050 -0.667718 7 1 0 -2.907032 -1.261484 -1.408831 8 1 0 -1.214164 -2.441365 0.035411 9 1 0 -1.723915 -1.126707 2.217874 10 1 0 -1.703991 1.134683 2.231263 11 1 0 -1.222196 2.444326 0.027551 12 1 0 -2.914926 1.254090 -1.409913 13 1 0 0.031674 1.148747 1.752135 14 1 0 0.020146 -1.145688 1.775937 15 6 0 1.403232 1.139135 -0.228890 16 6 0 0.273181 0.704035 -1.094596 17 6 0 0.268531 -0.708086 -1.091354 18 6 0 1.401806 -1.143642 -0.229035 19 1 0 -0.096162 1.346622 -1.897344 20 1 0 -0.093674 -1.347645 -1.900642 21 8 0 1.871693 2.217499 0.100282 22 8 0 1.887397 -2.221446 0.074982 23 8 0 2.047542 -0.002755 0.291398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400409 0.000000 3 C 2.503140 1.494302 0.000000 4 C 2.900805 2.523905 1.524312 0.000000 5 C 2.399993 2.714862 2.524472 1.494595 0.000000 6 C 1.399277 2.399352 2.898198 2.506533 1.399306 7 H 1.100289 2.177604 3.481632 3.997593 3.401523 8 H 2.177187 1.103226 2.209873 3.511673 3.807000 9 H 2.976492 2.122254 1.126721 2.172485 3.256973 10 H 3.485758 3.269836 2.171287 1.127151 2.125501 11 H 3.402622 3.803789 3.513672 2.213513 1.103308 12 H 2.175074 3.401038 3.995141 3.485853 2.176371 13 H 3.846694 3.295196 2.183197 1.125164 2.160226 14 H 3.410858 2.163218 1.124935 2.181771 3.308344 15 C 4.174306 3.751949 3.482740 2.939937 2.827933 16 C 2.978229 2.911127 3.194206 2.836999 2.174558 17 C 2.620748 2.151942 2.834670 3.191555 2.924382 18 C 3.771330 2.809671 2.943755 3.484073 3.769472 19 H 3.262098 3.615684 4.053933 3.510166 2.415202 20 H 2.623867 2.407369 3.517214 4.058504 3.631036 21 O 5.163304 4.828003 4.341328 3.474340 3.374409 22 O 4.532713 3.377017 3.504341 4.363114 4.856313 23 O 4.523605 3.684027 3.333635 3.332424 3.702457 6 7 8 9 10 6 C 0.000000 7 H 2.175086 0.000000 8 H 3.402669 2.518682 0.000000 9 H 3.466176 3.817188 2.598329 0.000000 10 H 2.996160 4.520975 4.224904 2.261518 0.000000 11 H 2.177840 4.316816 4.885704 4.219184 2.608378 12 H 1.100594 2.515587 4.317169 4.499727 3.839113 13 H 3.405840 4.943371 4.169911 2.911477 1.800637 14 H 3.854557 4.327185 2.496343 1.799282 2.894834 15 C 3.777075 5.072830 4.443039 4.571623 3.963231 16 C 2.630303 3.751769 3.658231 4.279307 3.893071 17 C 2.978053 3.239019 2.544061 3.885367 4.280938 18 C 4.177657 4.468992 2.932118 3.969607 4.570537 19 H 2.624513 3.865469 4.397081 5.069710 4.435699 20 H 3.266725 2.857321 2.489984 4.434937 5.082097 21 O 4.526329 6.100570 5.588536 5.347551 4.301056 22 O 5.176498 5.109772 3.109599 4.339586 5.367608 23 O 4.528361 5.387298 4.080573 4.381605 4.373881 11 12 13 14 15 11 H 0.000000 12 H 2.519584 0.000000 13 H 2.494975 4.323436 0.000000 14 H 4.181922 4.952093 2.294588 0.000000 15 C 2.943154 4.478227 2.409507 3.339562 0.000000 16 C 2.554208 3.250541 2.891362 3.424247 1.488547 17 C 3.662229 3.753134 3.404315 2.911109 2.333156 18 C 4.452498 5.077181 3.325259 2.434934 2.282778 19 H 2.485585 2.862094 3.657075 4.440511 2.252770 20 H 4.401197 3.869019 4.426112 3.683880 3.349561 21 O 3.103045 5.110829 2.693793 4.188923 1.220934 22 O 5.607250 6.111184 4.196993 2.745383 3.408850 23 O 4.092555 5.394461 2.742888 2.760523 1.410584 16 17 18 19 20 16 C 0.000000 17 C 1.412132 0.000000 18 C 2.331717 1.489166 0.000000 19 H 1.092583 2.237062 3.350907 0.000000 20 H 2.234656 1.093241 2.252187 2.694271 0.000000 21 O 2.504705 3.542481 3.409767 2.936220 4.536146 22 O 3.540063 2.504262 1.220609 4.533838 2.931085 23 O 2.359849 2.361011 1.410479 3.347667 3.346427 21 22 23 21 O 0.000000 22 O 4.439045 0.000000 23 O 2.235391 2.234966 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.297017 -0.720838 -0.664760 2 6 0 -1.350110 -1.362632 0.143085 3 6 0 -0.962338 -0.756156 1.452572 4 6 0 -0.969369 0.768098 1.441206 5 6 0 -1.384598 1.351976 0.129533 6 6 0 -2.311193 0.678337 -0.674016 7 1 0 -2.883036 -1.289976 -1.401848 8 1 0 -1.180931 -2.448711 0.048645 9 1 0 -1.698015 -1.123383 2.222913 10 1 0 -1.693679 1.138130 2.221540 11 1 0 -1.222667 2.436653 0.008935 12 1 0 -2.908282 1.225423 -1.419327 13 1 0 0.041469 1.161029 1.740883 14 1 0 0.045785 -1.133227 1.779655 15 6 0 1.411497 1.147942 -0.241180 16 6 0 0.283792 0.699424 -1.103088 17 6 0 0.288884 -0.712644 -1.090635 18 6 0 1.425816 -1.134744 -0.226440 19 1 0 -0.090608 1.334197 -1.909701 20 1 0 -0.069540 -1.359953 -1.895433 21 8 0 1.872769 2.231634 0.080562 22 8 0 1.919069 -2.207168 0.084193 23 8 0 2.064078 0.013939 0.286005 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2163552 0.8809996 0.6758068 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.4064162526 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\Regioselectivity\Exo\guess3 frozen\distance2\KK_exo_distance2_frozen2_DER.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001751 -0.000157 -0.000610 Ang= 0.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.501152472842E-01 A.U. after 15 cycles NFock= 14 Conv=0.38D-08 -V/T= 0.9989 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 0.003699101 0.002757021 0.002466893 2 6 -0.001637625 0.003430252 0.000112058 3 6 -0.001197721 0.000447792 -0.002522616 4 6 -0.002065183 0.000229525 -0.002830341 5 6 0.000102555 -0.004507392 -0.000582447 6 6 0.003239115 -0.002134432 0.002941070 7 1 -0.000130720 0.000480098 0.001097251 8 1 -0.000333816 0.000747915 0.000182915 9 1 0.000113412 0.000244016 -0.000536821 10 1 0.000331500 -0.000110671 -0.000916488 11 1 -0.000895853 -0.000940001 0.000777370 12 1 -0.000041700 -0.000577084 0.001174192 13 1 -0.000823404 -0.000297102 -0.000618783 14 1 -0.000560126 0.000201227 -0.001192814 15 6 0.000064179 -0.001120268 -0.001343426 16 6 -0.000966916 0.000240352 0.002172425 17 6 -0.000783572 0.000322960 0.001750382 18 6 0.002071007 0.001368204 -0.002907139 19 1 0.001192401 -0.000286399 -0.000391816 20 1 0.001137112 0.000117237 -0.000231577 21 8 -0.000633447 -0.000973664 0.000073932 22 8 -0.001266035 0.000465692 0.001216113 23 8 -0.000614262 -0.000105278 0.000109666 ------------------------------------------------------------------- Cartesian Forces: Max 0.004507392 RMS 0.001485061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005579537 RMS 0.001049826 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.06246 -0.00169 0.00446 0.00715 0.00935 Eigenvalues --- 0.01050 0.01227 0.01829 0.02061 0.02249 Eigenvalues --- 0.02313 0.02875 0.03051 0.03564 0.03683 Eigenvalues --- 0.04124 0.04915 0.04958 0.05101 0.05442 Eigenvalues --- 0.07055 0.07168 0.07293 0.07535 0.08204 Eigenvalues --- 0.08663 0.08678 0.09051 0.09723 0.10326 Eigenvalues --- 0.11825 0.12829 0.12906 0.14778 0.15706 Eigenvalues --- 0.15725 0.20069 0.22180 0.24982 0.24999 Eigenvalues --- 0.27280 0.29350 0.29721 0.31174 0.31177 Eigenvalues --- 0.31189 0.31219 0.31614 0.32815 0.33346 Eigenvalues --- 0.33371 0.33527 0.33914 0.33917 0.33926 Eigenvalues --- 0.33991 0.34522 0.40539 0.42047 0.43387 Eigenvalues --- 0.49633 0.94860 0.94873 Eigenvectors required to have negative eigenvalues: R6 R15 D77 D75 D67 1 0.54999 0.54512 0.16324 -0.15361 -0.15254 D83 D84 R20 D64 D48 1 0.14588 0.14471 -0.14241 -0.14201 0.12324 RFO step: Lambda0=9.988723048D-07 Lambda=-1.92403264D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05431500 RMS(Int)= 0.00350837 Iteration 2 RMS(Cart)= 0.00372597 RMS(Int)= 0.00083550 Iteration 3 RMS(Cart)= 0.00003161 RMS(Int)= 0.00083487 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00083487 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64639 -0.00511 0.00000 -0.04445 -0.04495 2.60144 R2 2.64425 -0.00456 0.00000 -0.02689 -0.02681 2.61744 R3 2.07924 -0.00091 0.00000 -0.00933 -0.00933 2.06992 R4 2.82382 -0.00496 0.00000 -0.04424 -0.04444 2.77939 R5 2.08480 -0.00080 0.00000 -0.00756 -0.00756 2.07724 R6 4.06658 -0.00022 0.00000 0.07496 0.07444 4.14102 R7 2.88053 -0.00285 0.00000 -0.02749 -0.02718 2.85336 R8 2.12919 -0.00052 0.00000 -0.00428 -0.00428 2.12492 R9 2.12582 -0.00091 0.00000 -0.00939 -0.00939 2.11643 R10 2.82438 -0.00558 0.00000 -0.04024 -0.03980 2.78458 R11 2.13001 -0.00088 0.00000 -0.00843 -0.00843 2.12157 R12 2.12625 -0.00101 0.00000 -0.01013 -0.01013 2.11613 R13 2.64431 -0.00533 0.00000 -0.03783 -0.03725 2.60705 R14 2.08495 -0.00114 0.00000 -0.00621 -0.00621 2.07875 R15 4.10932 -0.00043 0.00000 -0.17543 -0.17514 3.93418 R16 2.07982 -0.00106 0.00000 -0.00922 -0.00922 2.07060 R17 2.81295 -0.00156 0.00000 -0.00555 -0.00639 2.80656 R18 2.30723 -0.00108 0.00000 -0.00409 -0.00409 2.30314 R19 2.66562 -0.00084 0.00000 -0.00826 -0.00883 2.65679 R20 2.66854 -0.00207 0.00000 -0.00870 -0.00900 2.65955 R21 2.06468 -0.00028 0.00000 0.00241 0.00241 2.06710 R22 2.81412 -0.00092 0.00000 -0.01165 -0.01077 2.80334 R23 2.06593 -0.00027 0.00000 -0.00507 -0.00507 2.06085 R24 2.30662 -0.00061 0.00000 -0.00265 -0.00265 2.30397 R25 2.66542 -0.00109 0.00000 -0.00570 -0.00526 2.66016 A1 2.05887 0.00050 0.00000 -0.00427 -0.00477 2.05410 A2 2.10542 -0.00008 0.00000 0.01585 0.01608 2.12149 A3 2.10296 -0.00034 0.00000 -0.01400 -0.01378 2.08918 A4 2.08861 -0.00083 0.00000 -0.01707 -0.01809 2.07051 A5 2.10073 0.00053 0.00000 0.00863 0.00743 2.10816 A6 1.61666 0.00061 0.00000 0.01314 0.01310 1.62975 A7 2.02058 0.00011 0.00000 -0.01886 -0.01939 2.00120 A8 1.75399 0.00015 0.00000 0.00547 0.00567 1.75966 A9 1.70266 -0.00031 0.00000 0.04994 0.05007 1.75273 A10 1.98025 0.00006 0.00000 -0.00358 -0.00409 1.97616 A11 1.87279 -0.00006 0.00000 -0.02114 -0.02135 1.85144 A12 1.92977 -0.00050 0.00000 0.00432 0.00454 1.93431 A13 1.90498 -0.00022 0.00000 -0.01021 -0.01016 1.89482 A14 1.91929 0.00043 0.00000 0.01689 0.01680 1.93609 A15 1.85157 0.00031 0.00000 0.01364 0.01366 1.86523 A16 1.98064 -0.00004 0.00000 -0.00592 -0.00554 1.97510 A17 1.90295 -0.00002 0.00000 -0.00400 -0.00403 1.89892 A18 1.92099 0.00031 0.00000 0.01282 0.01260 1.93358 A19 1.87633 -0.00012 0.00000 0.00350 0.00350 1.87982 A20 1.92507 -0.00027 0.00000 -0.00980 -0.01001 1.91505 A21 1.85279 0.00014 0.00000 0.00384 0.00390 1.85669 A22 2.09424 -0.00059 0.00000 -0.01752 -0.01994 2.07430 A23 2.02552 -0.00016 0.00000 -0.02905 -0.03127 1.99425 A24 1.73866 0.00030 0.00000 0.03304 0.03362 1.77228 A25 2.10331 0.00045 0.00000 0.00257 -0.00122 2.10209 A26 1.60888 0.00059 0.00000 0.04807 0.04849 1.65737 A27 1.69154 -0.00008 0.00000 0.03928 0.03954 1.73108 A28 2.06107 0.00056 0.00000 -0.00398 -0.00341 2.05766 A29 2.10252 -0.00039 0.00000 -0.01165 -0.01190 2.09062 A30 2.10461 -0.00009 0.00000 0.01252 0.01208 2.11669 A31 2.35498 -0.00015 0.00000 -0.00113 0.00088 2.35586 A32 1.90144 0.00043 0.00000 0.00312 -0.00093 1.90051 A33 2.02671 -0.00028 0.00000 -0.00203 0.00000 2.02671 A34 1.73413 0.00031 0.00000 -0.00172 -0.00088 1.73326 A35 1.87322 -0.00050 0.00000 0.01963 0.01958 1.89281 A36 1.55201 0.00056 0.00000 -0.02480 -0.02513 1.52688 A37 1.86864 -0.00001 0.00000 -0.00365 -0.00545 1.86319 A38 2.10833 -0.00003 0.00000 -0.00033 0.00040 2.10874 A39 2.20025 -0.00015 0.00000 0.00834 0.00927 2.20952 A40 1.88004 -0.00071 0.00000 -0.03118 -0.03166 1.84839 A41 1.73470 0.00043 0.00000 -0.00123 -0.00067 1.73403 A42 1.56429 0.00048 0.00000 -0.01707 -0.01639 1.54790 A43 1.86639 0.00008 0.00000 0.00057 -0.00060 1.86579 A44 2.19494 -0.00002 0.00000 0.02749 0.02734 2.22228 A45 2.10562 -0.00017 0.00000 -0.00267 -0.00287 2.10275 A46 2.35356 -0.00002 0.00000 -0.00333 -0.00423 2.34933 A47 1.90232 0.00016 0.00000 0.00265 -0.00039 1.90193 A48 2.02662 -0.00011 0.00000 -0.00293 -0.00378 2.02283 A49 1.88555 -0.00067 0.00000 -0.00712 -0.01124 1.87431 D1 0.60892 0.00013 0.00000 0.03293 0.03283 0.64175 D2 -2.95134 -0.00034 0.00000 -0.04578 -0.04627 -2.99761 D3 -1.20014 -0.00026 0.00000 0.02186 0.02203 -1.17811 D4 -2.72264 0.00061 0.00000 0.01705 0.01710 -2.70554 D5 0.00029 0.00013 0.00000 -0.06166 -0.06200 -0.06172 D6 1.75149 0.00022 0.00000 0.00598 0.00630 1.75778 D7 -0.00639 0.00005 0.00000 0.03161 0.03191 0.02552 D8 2.95115 0.00048 0.00000 0.01409 0.01469 2.96584 D9 -2.95829 -0.00045 0.00000 0.04409 0.04397 -2.91432 D10 -0.00075 -0.00003 0.00000 0.02656 0.02675 0.02600 D11 -0.58904 0.00004 0.00000 -0.06533 -0.06529 -0.65433 D12 1.51660 -0.00025 0.00000 -0.09492 -0.09460 1.42199 D13 -2.75475 -0.00018 0.00000 -0.08834 -0.08806 -2.84281 D14 2.95267 0.00038 0.00000 0.00348 0.00285 2.95552 D15 -1.22488 0.00009 0.00000 -0.02610 -0.02646 -1.25134 D16 0.78696 0.00016 0.00000 -0.01952 -0.01992 0.76704 D17 1.14164 0.00062 0.00000 -0.05122 -0.05160 1.09004 D18 -3.03591 0.00034 0.00000 -0.08080 -0.08091 -3.11683 D19 -1.02407 0.00040 0.00000 -0.07422 -0.07437 -1.09845 D20 1.04238 -0.00074 0.00000 -0.02663 -0.02664 1.01573 D21 2.98445 -0.00070 0.00000 -0.03592 -0.03682 2.94763 D22 -1.18630 -0.00074 0.00000 -0.04198 -0.04280 -1.22909 D23 -1.06644 -0.00006 0.00000 -0.01314 -0.01221 -1.07864 D24 0.87563 -0.00001 0.00000 -0.02243 -0.02238 0.85325 D25 2.98807 -0.00006 0.00000 -0.02849 -0.02836 2.95971 D26 -3.12722 -0.00013 0.00000 -0.00878 -0.00820 -3.13542 D27 -1.18515 -0.00008 0.00000 -0.01807 -0.01837 -1.20352 D28 0.92729 -0.00013 0.00000 -0.02413 -0.02435 0.90293 D29 0.01675 -0.00006 0.00000 0.03305 0.03278 0.04953 D30 2.10743 -0.00024 0.00000 0.03087 0.03086 2.13829 D31 -2.15007 0.00009 0.00000 0.04040 0.04035 -2.10971 D32 -2.07061 0.00014 0.00000 0.06926 0.06901 -2.00160 D33 0.02007 -0.00005 0.00000 0.06708 0.06709 0.08716 D34 2.04576 0.00029 0.00000 0.07661 0.07658 2.12234 D35 2.18815 -0.00034 0.00000 0.04918 0.04891 2.23706 D36 -2.00436 -0.00053 0.00000 0.04699 0.04699 -1.95737 D37 0.02133 -0.00019 0.00000 0.05653 0.05648 0.07781 D38 0.55953 0.00021 0.00000 0.02573 0.02527 0.58480 D39 -2.94557 -0.00055 0.00000 -0.10141 -0.10031 -3.04588 D40 -1.15415 -0.00052 0.00000 -0.04671 -0.04677 -1.20092 D41 -1.54624 0.00033 0.00000 0.03204 0.03137 -1.51488 D42 1.23185 -0.00042 0.00000 -0.09511 -0.09422 1.13763 D43 3.02327 -0.00039 0.00000 -0.04040 -0.04068 2.98259 D44 2.72413 0.00038 0.00000 0.03066 0.03005 2.75418 D45 -0.78097 -0.00038 0.00000 -0.09649 -0.09553 -0.87650 D46 1.01045 -0.00035 0.00000 -0.04178 -0.04199 0.96846 D47 -0.59067 -0.00043 0.00000 -0.06297 -0.06270 -0.65337 D48 2.73521 -0.00083 0.00000 -0.04277 -0.04255 2.69266 D49 2.93075 0.00050 0.00000 0.07673 0.07739 3.00814 D50 -0.02656 0.00010 0.00000 0.09693 0.09754 0.07098 D51 1.19686 0.00017 0.00000 0.00147 0.00139 1.19825 D52 -1.76045 -0.00022 0.00000 0.02167 0.02154 -1.73891 D53 -0.86894 0.00020 0.00000 -0.01763 -0.01657 -0.88550 D54 1.07332 0.00016 0.00000 -0.01643 -0.01698 1.05635 D55 -2.98182 0.00010 0.00000 -0.01266 -0.01258 -2.99439 D56 -2.97936 0.00062 0.00000 -0.01509 -0.01450 -2.99386 D57 -1.03710 0.00059 0.00000 -0.01389 -0.01491 -1.05201 D58 1.19094 0.00053 0.00000 -0.01012 -0.01051 1.18043 D59 1.19037 0.00008 0.00000 -0.03023 -0.02948 1.16088 D60 3.13262 0.00004 0.00000 -0.02903 -0.02989 3.10273 D61 -0.92252 -0.00002 0.00000 -0.02527 -0.02549 -0.94801 D62 -1.21900 -0.00021 0.00000 -0.11505 -0.11538 -1.33437 D63 3.11831 0.00022 0.00000 -0.13464 -0.13469 2.98362 D64 0.42795 0.00063 0.00000 -0.14552 -0.14553 0.28243 D65 1.93400 -0.00054 0.00000 -0.11011 -0.11055 1.82345 D66 -0.01188 -0.00011 0.00000 -0.12970 -0.12986 -0.14174 D67 -2.70224 0.00029 0.00000 -0.14058 -0.14070 -2.84294 D68 0.02529 0.00019 0.00000 0.16366 0.16332 0.18861 D69 -3.10731 -0.00007 0.00000 0.16756 0.16711 -2.94020 D70 -0.00312 0.00008 0.00000 0.02609 0.02609 0.02297 D71 -1.85391 -0.00015 0.00000 0.03998 0.03976 -1.81415 D72 1.79121 0.00013 0.00000 -0.00834 -0.00898 1.78223 D73 1.84519 0.00021 0.00000 0.03066 0.03080 1.87599 D74 -0.00560 -0.00002 0.00000 0.04455 0.04447 0.03887 D75 -2.64366 0.00026 0.00000 -0.00377 -0.00427 -2.64793 D76 -1.77822 -0.00018 0.00000 0.03912 0.03914 -1.73908 D77 2.65417 -0.00041 0.00000 0.05301 0.05281 2.70699 D78 0.01611 -0.00013 0.00000 0.00470 0.00407 0.02018 D79 1.25299 -0.00032 0.00000 0.20158 0.20220 1.45519 D80 -1.93149 0.00072 0.00000 0.08873 0.08925 -1.84224 D81 -3.07735 -0.00089 0.00000 0.16735 0.16740 -2.90995 D82 0.02135 0.00014 0.00000 0.05451 0.05445 0.07580 D83 -0.40824 -0.00110 0.00000 0.22311 0.22257 -0.18567 D84 2.69046 -0.00007 0.00000 0.11026 0.10962 2.80008 D85 -0.02881 -0.00020 0.00000 -0.13589 -0.13545 -0.16426 D86 3.07892 0.00062 0.00000 -0.22503 -0.22474 2.85418 Item Value Threshold Converged? Maximum Force 0.005580 0.000450 NO RMS Force 0.001050 0.000300 NO Maximum Displacement 0.241511 0.001800 NO RMS Displacement 0.055280 0.001200 NO Predicted change in Energy=-1.207149D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.318933 -0.698777 -0.639812 2 6 0 -1.391503 -1.353797 0.138591 3 6 0 -1.025599 -0.771764 1.438810 4 6 0 -0.952972 0.736260 1.416881 5 6 0 -1.328331 1.315803 0.115134 6 6 0 -2.296450 0.686132 -0.639542 7 1 0 -2.923151 -1.231616 -1.381973 8 1 0 -1.273460 -2.444813 0.074956 9 1 0 -1.833795 -1.080860 2.156922 10 1 0 -1.659356 1.143768 2.188497 11 1 0 -1.191057 2.405217 0.048900 12 1 0 -2.901808 1.240443 -1.365403 13 1 0 0.069417 1.089141 1.706988 14 1 0 -0.068320 -1.212944 1.817357 15 6 0 1.390646 1.159871 -0.235578 16 6 0 0.259902 0.707181 -1.085408 17 6 0 0.297446 -0.699658 -1.094900 18 6 0 1.415216 -1.107260 -0.208831 19 1 0 -0.146875 1.353980 -1.868168 20 1 0 -0.053652 -1.365225 -1.884244 21 8 0 1.908454 2.235993 0.007804 22 8 0 2.015199 -2.150222 -0.012070 23 8 0 1.963852 0.040752 0.393389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376622 0.000000 3 C 2.449226 1.470788 0.000000 4 C 2.855725 2.488910 1.509931 0.000000 5 C 2.368495 2.670450 2.490322 1.473537 0.000000 6 C 1.385091 2.363415 2.839026 2.456893 1.379593 7 H 1.095354 2.161710 3.430595 3.948129 3.357696 8 H 2.156977 1.099227 2.172700 3.467376 3.761231 9 H 2.864099 2.084172 1.124457 2.150682 3.188790 10 H 3.439381 3.242173 2.152426 1.122689 2.106658 11 H 3.373604 3.765423 3.471662 2.171054 1.100025 12 H 2.151000 3.357544 3.928454 3.434133 2.161828 13 H 3.795831 3.249938 2.175764 1.119806 2.130510 14 H 3.371543 2.142173 1.119964 2.177702 3.298447 15 C 4.168807 3.768141 3.517532 2.898726 2.745933 16 C 2.970801 2.910832 3.195539 2.780892 2.081876 17 C 2.655662 2.191334 2.859254 3.151896 2.858219 18 C 3.781067 2.838865 2.963926 3.413184 3.674675 19 H 3.231176 3.592803 4.028281 3.438447 2.308849 20 H 2.669131 2.425251 3.512773 4.015277 3.579139 21 O 5.186817 4.877849 4.438812 3.524551 3.366756 22 O 4.613615 3.501801 3.640282 4.379923 4.817541 23 O 4.467287 3.642540 3.269542 3.168459 3.541419 6 7 8 9 10 6 C 0.000000 7 H 2.149817 0.000000 8 H 3.370435 2.513159 0.000000 9 H 3.340138 3.705833 2.551259 0.000000 10 H 2.934813 4.470781 4.182569 2.231680 0.000000 11 H 2.156641 4.274822 4.850800 4.124270 2.527535 12 H 1.095716 2.472207 4.278699 4.351537 3.766065 13 H 3.356478 4.887029 4.117727 2.921226 1.795407 14 H 3.821963 4.287904 2.450678 1.802679 2.867617 15 C 3.739291 5.063821 4.493065 4.598038 3.896012 16 C 2.595029 3.738812 3.692249 4.253629 3.820028 17 C 2.975913 3.276833 2.623332 3.906641 4.243582 18 C 4.144663 4.495904 3.016381 4.019148 4.501922 19 H 2.564413 3.824840 4.413133 4.997548 4.334549 20 H 3.284432 2.916188 2.547922 4.425019 5.045845 21 O 4.527951 6.107389 5.660302 5.442853 4.321764 22 O 5.198936 5.206512 3.302973 4.545636 5.403260 23 O 4.430986 5.352908 4.093851 4.334764 4.191264 11 12 13 14 15 11 H 0.000000 12 H 2.506715 0.000000 13 H 2.463758 4.276758 0.000000 14 H 4.180797 4.917085 2.308842 0.000000 15 C 2.880453 4.439388 2.350364 3.460257 0.000000 16 C 2.505048 3.218568 2.824828 3.495805 1.485167 17 C 3.628246 3.751318 3.332023 2.979679 2.321933 18 C 4.381390 5.048372 3.210252 2.513461 2.267422 19 H 2.422925 2.802734 3.591471 4.492033 2.251000 20 H 4.387137 3.894958 4.351553 3.704761 3.343682 21 O 3.104400 5.100533 2.754007 4.367755 1.218768 22 O 5.570981 6.124139 4.151470 2.926832 3.375906 23 O 3.957628 5.311050 2.532498 2.780137 1.405913 16 17 18 19 20 16 C 0.000000 17 C 1.407371 0.000000 18 C 2.322785 1.483465 0.000000 19 H 1.093860 2.238926 3.354285 0.000000 20 H 2.243061 1.090557 2.243017 2.720850 0.000000 21 O 2.500020 3.525528 3.386378 2.919177 4.516467 22 O 3.521061 2.495463 1.219207 4.516536 2.898517 23 O 2.352533 2.353746 1.407694 3.360710 3.351821 21 22 23 21 O 0.000000 22 O 4.387559 0.000000 23 O 2.229535 2.228767 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.322886 -0.641710 -0.669126 2 6 0 -1.422216 -1.325544 0.115892 3 6 0 -1.056364 -0.761003 1.423815 4 6 0 -0.943785 0.744680 1.412021 5 6 0 -1.288471 1.341548 0.109619 6 6 0 -2.263934 0.742097 -0.660062 7 1 0 -2.932195 -1.154049 -1.421490 8 1 0 -1.332217 -2.418906 0.046902 9 1 0 -1.880779 -1.052844 2.130619 10 1 0 -1.648179 1.166177 2.177918 11 1 0 -1.121780 2.427325 0.051691 12 1 0 -2.845934 1.316445 -1.389440 13 1 0 0.084076 1.068729 1.716092 14 1 0 -0.115540 -1.229522 1.810673 15 6 0 1.429377 1.115911 -0.210602 16 6 0 0.297134 0.698229 -1.076216 17 6 0 0.297713 -0.709031 -1.093944 18 6 0 1.393900 -1.151196 -0.197546 19 1 0 -0.083266 1.360119 -1.859624 20 1 0 -0.061524 -1.360459 -1.891380 21 8 0 1.972467 2.176536 0.045375 22 8 0 1.963854 -2.210776 -0.000295 23 8 0 1.965495 -0.021622 0.418038 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2439273 0.8811098 0.6793035 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.2561352086 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\Regioselectivity\Exo\guess3 frozen\distance2\KK_exo_distance2_frozen2_DER.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999898 -0.005884 0.005019 0.012014 Ang= -1.64 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.440308169169E-01 A.U. after 16 cycles NFock= 15 Conv=0.33D-08 -V/T= 0.9991 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 -0.013210344 -0.000951778 -0.018110019 2 6 0.009196038 -0.021140107 0.001778825 3 6 0.004643869 -0.001855211 0.014142186 4 6 0.006062887 0.001833656 0.014080941 5 6 0.006640789 0.020835471 0.006474044 6 6 -0.017303219 0.001555625 -0.017401696 7 1 -0.003200084 -0.003149151 -0.001290372 8 1 0.002627852 -0.003176195 -0.003841192 9 1 -0.000558053 -0.001672090 0.003916190 10 1 -0.001460685 0.001839884 0.002510860 11 1 0.001237744 0.004131667 -0.002621953 12 1 -0.002698152 0.002980648 -0.001534178 13 1 0.002981687 0.000085359 0.003317754 14 1 0.002783191 0.000009043 0.000719759 15 6 0.000362393 0.002674746 0.002813097 16 6 -0.005240357 0.007470278 -0.003974317 17 6 -0.009012059 -0.008749034 0.005643273 18 6 0.006102911 -0.001519683 -0.008158393 19 1 0.005105609 -0.001167808 -0.004865662 20 1 0.000227887 0.000486485 -0.001660179 21 8 0.000354531 0.004175604 0.001471050 22 8 -0.002495063 -0.004811942 0.005843488 23 8 0.006850627 0.000114533 0.000746493 ------------------------------------------------------------------- Cartesian Forces: Max 0.021140107 RMS 0.006995953 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028948913 RMS 0.004856446 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.06360 -0.00173 0.00647 0.00755 0.00937 Eigenvalues --- 0.01108 0.01421 0.01920 0.02059 0.02319 Eigenvalues --- 0.02347 0.02879 0.03147 0.03592 0.03726 Eigenvalues --- 0.04169 0.05030 0.05121 0.05143 0.05510 Eigenvalues --- 0.07045 0.07094 0.07266 0.07331 0.08144 Eigenvalues --- 0.08607 0.08684 0.09094 0.09706 0.10147 Eigenvalues --- 0.11675 0.12666 0.12739 0.14668 0.15663 Eigenvalues --- 0.15698 0.19985 0.22106 0.24714 0.25000 Eigenvalues --- 0.27221 0.29440 0.29639 0.31174 0.31178 Eigenvalues --- 0.31189 0.31224 0.31519 0.32839 0.33340 Eigenvalues --- 0.33371 0.33534 0.33914 0.33917 0.33926 Eigenvalues --- 0.34006 0.34403 0.40934 0.43265 0.44331 Eigenvalues --- 0.50370 0.94862 0.94901 Eigenvectors required to have negative eigenvalues: R15 R6 D77 D75 R20 1 0.56677 0.53452 0.15291 -0.15161 -0.14211 D48 D67 R13 D4 D47 1 0.12754 -0.12513 -0.12365 -0.12112 0.12108 RFO step: Lambda0=7.064954628D-04 Lambda=-1.10236803D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05498490 RMS(Int)= 0.00356538 Iteration 2 RMS(Cart)= 0.00438406 RMS(Int)= 0.00084646 Iteration 3 RMS(Cart)= 0.00003216 RMS(Int)= 0.00084578 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00084578 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60144 0.02764 0.00000 0.02586 0.02601 2.62745 R2 2.61744 0.01524 0.00000 0.01492 0.01527 2.63271 R3 2.06992 0.00417 0.00000 0.00694 0.00694 2.07686 R4 2.77939 0.02244 0.00000 0.02342 0.02326 2.80265 R5 2.07724 0.00366 0.00000 0.00293 0.00293 2.08017 R6 4.14102 -0.00149 0.00000 0.04132 0.04113 4.18216 R7 2.85336 0.01313 0.00000 0.01883 0.01869 2.87205 R8 2.12492 0.00336 0.00000 0.00266 0.00266 2.12758 R9 2.11643 0.00262 0.00000 0.00714 0.00714 2.12357 R10 2.78458 0.02288 0.00000 0.02437 0.02442 2.80900 R11 2.12157 0.00331 0.00000 0.00543 0.00543 2.12700 R12 2.11613 0.00361 0.00000 0.00724 0.00724 2.12337 R13 2.60705 0.02895 0.00000 0.02610 0.02627 2.63332 R14 2.07875 0.00440 0.00000 0.00409 0.00409 2.08283 R15 3.93418 0.00694 0.00000 0.06312 0.06318 3.99735 R16 2.07060 0.00401 0.00000 0.00677 0.00677 2.07738 R17 2.80656 0.00590 0.00000 0.00823 0.00779 2.81435 R18 2.30314 0.00413 0.00000 0.00325 0.00325 2.30639 R19 2.65679 0.00555 0.00000 0.00492 0.00461 2.66140 R20 2.65955 0.01261 0.00000 0.00371 0.00355 2.66309 R21 2.06710 0.00089 0.00000 -0.00011 -0.00011 2.06698 R22 2.80334 0.00475 0.00000 0.00052 0.00098 2.80432 R23 2.06085 0.00083 0.00000 0.00095 0.00095 2.06181 R24 2.30397 0.00383 0.00000 0.00250 0.00250 2.30647 R25 2.66016 0.00630 0.00000 0.00567 0.00592 2.66607 A1 2.05410 -0.00145 0.00000 0.00710 0.00681 2.06091 A2 2.12149 -0.00030 0.00000 -0.01963 -0.01958 2.10191 A3 2.08918 0.00176 0.00000 0.01446 0.01468 2.10386 A4 2.07051 0.00205 0.00000 0.02550 0.02352 2.09404 A5 2.10816 -0.00177 0.00000 0.00036 -0.00245 2.10572 A6 1.62975 -0.00032 0.00000 -0.02814 -0.02786 1.60190 A7 2.00120 0.00088 0.00000 0.02699 0.02472 2.02591 A8 1.75966 -0.00192 0.00000 -0.02920 -0.02871 1.73095 A9 1.75273 -0.00027 0.00000 -0.05388 -0.05344 1.69928 A10 1.97616 0.00063 0.00000 0.00605 0.00499 1.98116 A11 1.85144 0.00051 0.00000 0.01809 0.01818 1.86963 A12 1.93431 0.00032 0.00000 -0.00828 -0.00797 1.92634 A13 1.89482 0.00057 0.00000 0.00966 0.00997 1.90479 A14 1.93609 -0.00157 0.00000 -0.01390 -0.01389 1.92220 A15 1.86523 -0.00042 0.00000 -0.01061 -0.01066 1.85458 A16 1.97510 -0.00010 0.00000 0.00536 0.00464 1.97974 A17 1.89892 0.00113 0.00000 0.00314 0.00354 1.90246 A18 1.93358 -0.00186 0.00000 -0.00902 -0.00901 1.92457 A19 1.87982 0.00003 0.00000 -0.00644 -0.00623 1.87360 A20 1.91505 0.00149 0.00000 0.00926 0.00951 1.92457 A21 1.85669 -0.00067 0.00000 -0.00281 -0.00291 1.85378 A22 2.07430 0.00235 0.00000 0.00796 0.00707 2.08138 A23 1.99425 0.00045 0.00000 0.02764 0.02718 2.02143 A24 1.77228 -0.00243 0.00000 -0.00535 -0.00511 1.76717 A25 2.10209 -0.00177 0.00000 -0.00241 -0.00365 2.09844 A26 1.65737 -0.00124 0.00000 -0.02452 -0.02457 1.63280 A27 1.73108 0.00156 0.00000 -0.03738 -0.03725 1.69383 A28 2.05766 -0.00258 0.00000 0.00292 0.00265 2.06031 A29 2.09062 0.00203 0.00000 0.01552 0.01564 2.10626 A30 2.11669 0.00046 0.00000 -0.01593 -0.01583 2.10086 A31 2.35586 -0.00067 0.00000 -0.00399 -0.00206 2.35381 A32 1.90051 -0.00041 0.00000 0.00617 0.00198 1.90249 A33 2.02671 0.00107 0.00000 -0.00182 0.00011 2.02682 A34 1.73326 -0.00101 0.00000 0.00702 0.00799 1.74125 A35 1.89281 0.00032 0.00000 -0.00260 -0.00268 1.89013 A36 1.52688 0.00187 0.00000 0.03764 0.03764 1.56452 A37 1.86319 -0.00037 0.00000 0.00457 0.00268 1.86586 A38 2.10874 0.00002 0.00000 -0.00504 -0.00486 2.10387 A39 2.20952 -0.00032 0.00000 -0.02114 -0.02077 2.18875 A40 1.84839 0.00438 0.00000 0.01008 0.00972 1.85811 A41 1.73403 -0.00096 0.00000 -0.00466 -0.00389 1.73014 A42 1.54790 -0.00188 0.00000 0.01129 0.01139 1.55929 A43 1.86579 -0.00090 0.00000 0.00501 0.00377 1.86955 A44 2.22228 -0.00001 0.00000 -0.02183 -0.02138 2.20090 A45 2.10275 0.00027 0.00000 0.00883 0.00936 2.11211 A46 2.34933 0.00029 0.00000 0.00512 0.00532 2.35465 A47 1.90193 0.00013 0.00000 0.00539 0.00153 1.90346 A48 2.02283 -0.00017 0.00000 0.00068 0.00089 2.02373 A49 1.87431 0.00170 0.00000 0.01402 0.00885 1.88316 D1 0.64175 -0.00101 0.00000 -0.04727 -0.04767 0.59408 D2 -2.99761 0.00187 0.00000 0.07908 0.07831 -2.91929 D3 -1.17811 0.00098 0.00000 -0.00232 -0.00215 -1.18026 D4 -2.70554 -0.00075 0.00000 -0.03481 -0.03513 -2.74067 D5 -0.06172 0.00214 0.00000 0.09154 0.09086 0.02914 D6 1.75778 0.00125 0.00000 0.01014 0.01039 1.76818 D7 0.02552 0.00004 0.00000 -0.01982 -0.02010 0.00543 D8 2.96584 -0.00039 0.00000 -0.00810 -0.00792 2.95792 D9 -2.91432 0.00002 0.00000 -0.02788 -0.02847 -2.94279 D10 0.02600 -0.00041 0.00000 -0.01616 -0.01629 0.00970 D11 -0.65433 -0.00006 0.00000 0.09942 0.09966 -0.55467 D12 1.42199 0.00134 0.00000 0.12647 0.12710 1.54910 D13 -2.84281 0.00129 0.00000 0.11990 0.12058 -2.72223 D14 2.95552 -0.00201 0.00000 -0.01202 -0.01322 2.94230 D15 -1.25134 -0.00061 0.00000 0.01502 0.01423 -1.23712 D16 0.76704 -0.00066 0.00000 0.00846 0.00771 0.77474 D17 1.09004 -0.00097 0.00000 0.05657 0.05601 1.14604 D18 -3.11683 0.00043 0.00000 0.08361 0.08345 -3.03337 D19 -1.09845 0.00038 0.00000 0.07704 0.07693 -1.02152 D20 1.01573 0.00171 0.00000 0.02775 0.02783 1.04356 D21 2.94763 0.00164 0.00000 0.03430 0.03321 2.98084 D22 -1.22909 0.00151 0.00000 0.04494 0.04447 -1.18463 D23 -1.07864 0.00002 0.00000 0.01378 0.01455 -1.06409 D24 0.85325 -0.00005 0.00000 0.02033 0.01994 0.87319 D25 2.95971 -0.00018 0.00000 0.03097 0.03119 2.99090 D26 -3.13542 -0.00024 0.00000 0.01097 0.01143 -3.12400 D27 -1.20352 -0.00032 0.00000 0.01752 0.01681 -1.18671 D28 0.90293 -0.00044 0.00000 0.02817 0.02807 0.93100 D29 0.04953 0.00003 0.00000 -0.08002 -0.07999 -0.03046 D30 2.13829 0.00078 0.00000 -0.08257 -0.08245 2.05584 D31 -2.10971 -0.00043 0.00000 -0.08927 -0.08901 -2.19872 D32 -2.00160 -0.00137 0.00000 -0.11253 -0.11265 -2.11426 D33 0.08716 -0.00062 0.00000 -0.11508 -0.11511 -0.02796 D34 2.12234 -0.00182 0.00000 -0.12177 -0.12168 2.00066 D35 2.23706 -0.00030 0.00000 -0.09748 -0.09771 2.13934 D36 -1.95737 0.00044 0.00000 -0.10004 -0.10017 -2.05754 D37 0.07781 -0.00076 0.00000 -0.10673 -0.10674 -0.02892 D38 0.58480 0.00012 0.00000 0.01834 0.01838 0.60318 D39 -3.04588 0.00163 0.00000 0.08448 0.08508 -2.96080 D40 -1.20092 0.00230 0.00000 0.04812 0.04841 -1.15251 D41 -1.51488 -0.00125 0.00000 0.01549 0.01534 -1.49954 D42 1.13763 0.00026 0.00000 0.08162 0.08204 1.21967 D43 2.98259 0.00093 0.00000 0.04526 0.04537 3.02796 D44 2.75418 -0.00126 0.00000 0.01750 0.01727 2.77145 D45 -0.87650 0.00025 0.00000 0.08364 0.08397 -0.79253 D46 0.96846 0.00092 0.00000 0.04728 0.04730 1.01575 D47 -0.65337 0.00061 0.00000 0.03752 0.03760 -0.61577 D48 2.69266 0.00087 0.00000 0.02176 0.02166 2.71432 D49 3.00814 -0.00173 0.00000 -0.04156 -0.04103 2.96711 D50 0.07098 -0.00147 0.00000 -0.05731 -0.05697 0.01401 D51 1.19825 -0.00239 0.00000 0.01857 0.01860 1.21685 D52 -1.73891 -0.00213 0.00000 0.00282 0.00266 -1.73625 D53 -0.88550 0.00035 0.00000 0.01278 0.01365 -0.87185 D54 1.05635 -0.00038 0.00000 0.01997 0.01914 1.07548 D55 -2.99439 0.00007 0.00000 0.01136 0.01122 -2.98318 D56 -2.99386 -0.00120 0.00000 0.01276 0.01420 -2.97966 D57 -1.05201 -0.00193 0.00000 0.01995 0.01968 -1.03233 D58 1.18043 -0.00148 0.00000 0.01134 0.01176 1.19220 D59 1.16088 0.00062 0.00000 0.02885 0.02968 1.19056 D60 3.10273 -0.00011 0.00000 0.03604 0.03517 3.13790 D61 -0.94801 0.00034 0.00000 0.02743 0.02725 -0.92076 D62 -1.33437 0.00021 0.00000 0.15098 0.15066 -1.18372 D63 2.98362 0.00037 0.00000 0.14965 0.14957 3.13319 D64 0.28243 0.00181 0.00000 0.19868 0.19896 0.48139 D65 1.82345 0.00129 0.00000 0.12136 0.12097 1.94442 D66 -0.14174 0.00145 0.00000 0.12003 0.11988 -0.02186 D67 -2.84294 0.00289 0.00000 0.16907 0.16928 -2.67366 D68 0.18861 -0.00080 0.00000 -0.17198 -0.17206 0.01655 D69 -2.94020 0.00007 0.00000 -0.19527 -0.19546 -3.13566 D70 0.02297 0.00025 0.00000 -0.02913 -0.02909 -0.00612 D71 -1.81415 -0.00007 0.00000 -0.02981 -0.03006 -1.84421 D72 1.78223 0.00138 0.00000 -0.01525 -0.01554 1.76669 D73 1.87599 -0.00093 0.00000 -0.02027 -0.01998 1.85601 D74 0.03887 -0.00124 0.00000 -0.02094 -0.02096 0.01791 D75 -2.64793 0.00020 0.00000 -0.00638 -0.00643 -2.65436 D76 -1.73908 -0.00236 0.00000 -0.06708 -0.06675 -1.80583 D77 2.70699 -0.00267 0.00000 -0.06775 -0.06773 2.63926 D78 0.02018 -0.00123 0.00000 -0.05319 -0.05320 -0.03302 D79 1.45519 -0.00565 0.00000 -0.19033 -0.18988 1.26530 D80 -1.84224 -0.00344 0.00000 -0.09488 -0.09434 -1.93658 D81 -2.90995 -0.00153 0.00000 -0.17976 -0.17977 -3.08972 D82 0.07580 0.00068 0.00000 -0.08431 -0.08422 -0.00841 D83 -0.18567 -0.00291 0.00000 -0.20265 -0.20294 -0.38861 D84 2.80008 -0.00071 0.00000 -0.10720 -0.10739 2.69269 D85 -0.16426 -0.00001 0.00000 0.15863 0.15891 -0.00536 D86 2.85418 0.00178 0.00000 0.23441 0.23458 3.08876 Item Value Threshold Converged? Maximum Force 0.028949 0.000450 NO RMS Force 0.004856 0.000300 NO Maximum Displacement 0.229902 0.001800 NO RMS Displacement 0.054934 0.001200 NO Predicted change in Energy=-6.429538D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.328455 -0.703182 -0.647604 2 6 0 -1.408828 -1.362576 0.160267 3 6 0 -0.990754 -0.761796 1.450173 4 6 0 -0.982849 0.757950 1.436908 5 6 0 -1.356224 1.339514 0.120877 6 6 0 -2.304801 0.689660 -0.666345 7 1 0 -2.924271 -1.261585 -1.383164 8 1 0 -1.245460 -2.446125 0.055651 9 1 0 -1.715891 -1.120284 2.233267 10 1 0 -1.726076 1.134941 2.193467 11 1 0 -1.193560 2.424165 0.011832 12 1 0 -2.888097 1.250591 -1.410377 13 1 0 0.020424 1.144874 1.762935 14 1 0 0.018569 -1.151219 1.754173 15 6 0 1.401552 1.145393 -0.223044 16 6 0 0.265718 0.711440 -1.083016 17 6 0 0.282040 -0.697568 -1.103280 18 6 0 1.407200 -1.133815 -0.239617 19 1 0 -0.095496 1.352710 -1.892149 20 1 0 -0.086944 -1.333237 -1.909624 21 8 0 1.851535 2.223746 0.129463 22 8 0 1.896933 -2.211225 0.058790 23 8 0 2.058604 0.005231 0.278719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390385 0.000000 3 C 2.488684 1.483098 0.000000 4 C 2.879367 2.511554 1.519824 0.000000 5 C 2.389226 2.702889 2.513185 1.486461 0.000000 6 C 1.393169 2.386992 2.883243 2.485135 1.393494 7 H 1.099026 2.165397 3.466421 3.974977 3.389192 8 H 2.169169 1.100777 2.201484 3.498990 3.787820 9 H 2.974664 2.109579 1.125866 2.167787 3.262232 10 H 3.437040 3.236069 2.165825 1.125562 2.115248 11 H 3.391628 3.795759 3.501471 2.202615 1.102188 12 H 2.170772 3.388776 3.978990 3.461170 2.167782 13 H 3.839693 3.301305 2.180754 1.123637 2.151604 14 H 3.387889 2.150040 1.123743 2.179087 3.280467 15 C 4.184547 3.786168 3.487141 2.931027 2.785910 16 C 2.986716 2.941325 3.188446 2.812668 2.115308 17 C 2.649973 2.213102 2.853813 3.189205 2.886550 18 C 3.782462 2.853463 2.957020 3.478770 3.726100 19 H 3.280501 3.648291 4.055087 3.496248 2.375264 20 H 2.648402 2.456152 3.525855 4.046602 3.588538 21 O 5.161691 4.846919 4.328549 3.448435 3.327410 22 O 4.541706 3.414463 3.517887 4.359857 4.816081 23 O 4.539406 3.729344 3.355475 3.340422 3.669642 6 7 8 9 10 6 C 0.000000 7 H 2.169086 0.000000 8 H 3.387717 2.508331 0.000000 9 H 3.468496 3.815589 2.592522 0.000000 10 H 2.951563 4.468926 4.198248 2.255599 0.000000 11 H 2.168706 4.304199 4.870764 4.215533 2.589440 12 H 1.099301 2.512585 4.302697 4.502361 3.788319 13 H 3.393419 4.935606 4.172835 2.892566 1.798810 14 H 3.826982 4.302949 2.481840 1.799677 2.909174 15 C 3.760486 5.084502 4.470273 4.570033 3.952428 16 C 2.604161 3.762837 3.681091 4.275478 3.857711 17 C 2.967669 3.267549 2.594962 3.911900 4.273073 18 C 4.157656 4.481703 2.974213 3.983595 4.569964 19 H 2.612136 3.885302 4.421253 5.075473 4.404369 20 H 3.249114 2.886644 2.538303 4.456721 5.061029 21 O 4.501317 6.102778 5.603974 5.323068 4.271406 22 O 5.157085 5.121040 3.151162 4.355571 5.373999 23 O 4.516734 5.403306 4.120163 4.397027 4.389340 11 12 13 14 15 11 H 0.000000 12 H 2.504278 0.000000 13 H 2.485298 4.305877 0.000000 14 H 4.157930 4.922579 2.296111 0.000000 15 C 2.902591 4.452181 2.419014 3.331135 0.000000 16 C 2.502322 3.216271 2.889199 3.402973 1.489291 17 C 3.628510 3.733550 3.417341 2.905211 2.329083 18 C 4.414341 5.050312 3.335534 2.429773 2.279275 19 H 2.445180 2.835693 3.662823 4.424741 2.251675 20 H 4.362874 3.843419 4.431733 3.669833 3.347205 21 O 3.053950 5.077622 2.680516 4.170113 1.220488 22 O 5.571373 6.085979 4.205805 2.743390 3.404661 23 O 4.061901 5.373436 2.766923 2.770575 1.408351 16 17 18 19 20 16 C 0.000000 17 C 1.409248 0.000000 18 C 2.327932 1.483985 0.000000 19 H 1.093800 2.229010 3.342418 0.000000 20 H 2.233463 1.091062 2.249702 2.686017 0.000000 21 O 2.504395 3.537944 3.406886 2.938800 4.535164 22 O 3.536461 2.499889 1.220532 4.525214 2.929383 23 O 2.359554 2.357971 1.410824 3.341932 3.344207 21 22 23 21 O 0.000000 22 O 4.435767 0.000000 23 O 2.233151 2.233200 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.316518 -0.691568 -0.651407 2 6 0 -1.404065 -1.350836 0.164660 3 6 0 -0.984605 -0.741859 1.450265 4 6 0 -0.964897 0.777603 1.423542 5 6 0 -1.330438 1.350311 0.101441 6 6 0 -2.282031 0.700829 -0.682440 7 1 0 -2.914784 -1.251871 -1.383526 8 1 0 -1.248830 -2.436500 0.070082 9 1 0 -1.714468 -1.087761 2.234627 10 1 0 -1.707088 1.167032 2.174799 11 1 0 -1.159105 2.432662 -0.016798 12 1 0 -2.859088 1.259611 -1.432927 13 1 0 0.040516 1.159652 1.748721 14 1 0 0.020902 -1.136346 1.760321 15 6 0 1.426610 1.131852 -0.233601 16 6 0 0.289621 0.699054 -1.092629 17 6 0 0.295082 -0.710162 -1.100352 18 6 0 1.414649 -1.147389 -0.229942 19 1 0 -0.064574 1.335876 -1.908350 20 1 0 -0.076779 -1.350106 -1.901979 21 8 0 1.884040 2.209789 0.110492 22 8 0 1.895270 -2.225853 0.079277 23 8 0 2.073545 -0.008844 0.279956 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2225362 0.8825068 0.6768495 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.9225767142 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\Regioselectivity\Exo\guess3 frozen\distance2\KK_exo_distance2_frozen2_DER.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 0.005709 -0.003641 -0.005735 Ang= 1.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.498329637635E-01 A.U. after 15 cycles NFock= 14 Conv=0.59D-08 -V/T= 0.9989 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 -0.000838042 -0.002597976 -0.003530574 2 6 0.002901158 -0.002654656 -0.002946722 3 6 0.001348421 -0.000387200 0.003601693 4 6 0.001024398 0.000686018 0.003479708 5 6 0.000021752 0.004389526 0.001292663 6 6 -0.003548676 0.002191756 -0.003358024 7 1 -0.001330904 -0.000004160 0.000014096 8 1 -0.000046241 -0.000992711 -0.000144866 9 1 -0.000164373 -0.000131163 0.000851924 10 1 -0.000341786 0.000390475 0.000495395 11 1 -0.000142437 0.001013627 0.000416775 12 1 -0.001063745 -0.000232499 0.000002820 13 1 0.000442779 -0.000276121 0.000160866 14 1 0.000472950 -0.000064404 0.000002999 15 6 0.000182299 0.000197022 0.001966236 16 6 0.000326285 0.001360599 -0.002664046 17 6 -0.003463754 -0.001554008 0.003230363 18 6 0.004076928 -0.000759349 -0.004328797 19 1 0.001674615 0.000179196 -0.001044943 20 1 -0.000197602 -0.000630197 0.000230914 21 8 0.000241190 0.000205098 -0.000703355 22 8 -0.001157246 -0.000491265 0.001983266 23 8 -0.000417970 0.000162393 0.000991609 ------------------------------------------------------------------- Cartesian Forces: Max 0.004389526 RMS 0.001764100 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005767593 RMS 0.001057860 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.06398 -0.00405 0.00375 0.00819 0.01047 Eigenvalues --- 0.01055 0.01438 0.01882 0.02066 0.02281 Eigenvalues --- 0.02361 0.02900 0.03059 0.03621 0.03740 Eigenvalues --- 0.04180 0.04954 0.05101 0.05390 0.05461 Eigenvalues --- 0.07051 0.07158 0.07369 0.07525 0.08241 Eigenvalues --- 0.08661 0.08693 0.09060 0.09772 0.10304 Eigenvalues --- 0.11805 0.12834 0.12931 0.14770 0.15700 Eigenvalues --- 0.15716 0.20060 0.22154 0.24962 0.25003 Eigenvalues --- 0.27315 0.29353 0.29710 0.31174 0.31180 Eigenvalues --- 0.31189 0.31227 0.31610 0.32857 0.33348 Eigenvalues --- 0.33371 0.33536 0.33914 0.33915 0.33927 Eigenvalues --- 0.34013 0.34516 0.41123 0.43381 0.45316 Eigenvalues --- 0.51317 0.94863 0.94915 Eigenvectors required to have negative eigenvalues: R15 R6 D77 D75 R20 1 0.57887 0.52155 0.15311 -0.15041 -0.14107 D67 D48 D84 D47 R13 1 -0.12951 0.12869 0.12296 0.12206 -0.12069 RFO step: Lambda0=1.625555806D-05 Lambda=-4.05747108D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.839 Iteration 1 RMS(Cart)= 0.03478740 RMS(Int)= 0.00132699 Iteration 2 RMS(Cart)= 0.00141594 RMS(Int)= 0.00066776 Iteration 3 RMS(Cart)= 0.00000149 RMS(Int)= 0.00066776 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00066776 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62745 0.00446 0.00000 0.00016 0.00016 2.62761 R2 2.63271 0.00411 0.00000 -0.01304 -0.01228 2.62043 R3 2.07686 0.00071 0.00000 -0.00191 -0.00191 2.07495 R4 2.80265 0.00511 0.00000 -0.00575 -0.00593 2.79672 R5 2.08017 0.00098 0.00000 -0.00038 -0.00038 2.07979 R6 4.18216 -0.00164 0.00000 -0.18356 -0.18354 3.99861 R7 2.87205 0.00241 0.00000 -0.00703 -0.00733 2.86472 R8 2.12758 0.00074 0.00000 -0.00362 -0.00362 2.12396 R9 2.12357 0.00045 0.00000 -0.00077 -0.00077 2.12280 R10 2.80900 0.00453 0.00000 -0.01591 -0.01596 2.79304 R11 2.12700 0.00069 0.00000 -0.00192 -0.00192 2.12508 R12 2.12337 0.00035 0.00000 0.00002 0.00002 2.12338 R13 2.63332 0.00577 0.00000 -0.01816 -0.01745 2.61587 R14 2.08283 0.00094 0.00000 -0.00556 -0.00556 2.07727 R15 3.99735 0.00337 0.00000 0.18687 0.18657 4.18393 R16 2.07738 0.00044 0.00000 -0.00130 -0.00130 2.07607 R17 2.81435 0.00101 0.00000 -0.01382 -0.01402 2.80033 R18 2.30639 0.00007 0.00000 0.00032 0.00032 2.30670 R19 2.66140 0.00051 0.00000 0.00194 0.00151 2.66291 R20 2.66309 0.00294 0.00000 -0.00166 -0.00182 2.66127 R21 2.06698 0.00033 0.00000 -0.00675 -0.00675 2.06023 R22 2.80432 0.00123 0.00000 0.00662 0.00699 2.81132 R23 2.06181 0.00026 0.00000 0.00465 0.00465 2.06646 R24 2.30647 0.00045 0.00000 -0.00080 -0.00080 2.30567 R25 2.66607 0.00079 0.00000 -0.00731 -0.00736 2.65871 A1 2.06091 -0.00008 0.00000 -0.00218 -0.00215 2.05876 A2 2.10191 0.00062 0.00000 -0.00484 -0.00483 2.09708 A3 2.10386 -0.00044 0.00000 0.00873 0.00871 2.11257 A4 2.09404 0.00023 0.00000 -0.01740 -0.01945 2.07459 A5 2.10572 -0.00023 0.00000 -0.00783 -0.00803 2.09769 A6 1.60190 0.00056 0.00000 0.02795 0.02840 1.63030 A7 2.02591 -0.00003 0.00000 0.00005 -0.00070 2.02521 A8 1.73095 -0.00051 0.00000 0.04290 0.04356 1.77451 A9 1.69928 0.00001 0.00000 -0.00133 -0.00154 1.69774 A10 1.98116 0.00019 0.00000 0.00122 0.00055 1.98171 A11 1.86963 0.00032 0.00000 0.00062 0.00082 1.87045 A12 1.92634 -0.00020 0.00000 0.00405 0.00423 1.93056 A13 1.90479 -0.00022 0.00000 0.00601 0.00621 1.91100 A14 1.92220 -0.00007 0.00000 -0.00862 -0.00842 1.91377 A15 1.85458 -0.00003 0.00000 -0.00321 -0.00330 1.85128 A16 1.97974 0.00010 0.00000 0.00419 0.00367 1.98341 A17 1.90246 0.00023 0.00000 0.00067 0.00094 1.90340 A18 1.92457 -0.00046 0.00000 -0.00407 -0.00409 1.92049 A19 1.87360 -0.00009 0.00000 0.00752 0.00762 1.88122 A20 1.92457 0.00022 0.00000 -0.00623 -0.00603 1.91854 A21 1.85378 0.00002 0.00000 -0.00207 -0.00213 1.85165 A22 2.08138 0.00037 0.00000 0.02224 0.01878 2.10016 A23 2.02143 -0.00031 0.00000 0.02347 0.02031 2.04174 A24 1.76717 -0.00096 0.00000 -0.05064 -0.04993 1.71724 A25 2.09844 -0.00002 0.00000 0.01022 0.00703 2.10547 A26 1.63280 -0.00006 0.00000 -0.04529 -0.04478 1.58802 A27 1.69383 0.00094 0.00000 -0.03546 -0.03493 1.65891 A28 2.06031 -0.00076 0.00000 0.00909 0.00961 2.06992 A29 2.10626 -0.00035 0.00000 0.00434 0.00390 2.11015 A30 2.10086 0.00111 0.00000 -0.00774 -0.00832 2.09254 A31 2.35381 -0.00037 0.00000 0.00319 0.00363 2.35743 A32 1.90249 0.00005 0.00000 0.00098 -0.00009 1.90240 A33 2.02682 0.00032 0.00000 -0.00394 -0.00350 2.02332 A34 1.74125 -0.00021 0.00000 0.00034 0.00072 1.74197 A35 1.89013 -0.00034 0.00000 -0.02991 -0.03048 1.85965 A36 1.56452 0.00074 0.00000 -0.01811 -0.01789 1.54663 A37 1.86586 -0.00026 0.00000 0.00677 0.00659 1.87245 A38 2.10387 -0.00004 0.00000 0.00929 0.00903 2.11290 A39 2.18875 0.00017 0.00000 0.00992 0.00904 2.19778 A40 1.85811 0.00126 0.00000 0.03017 0.02996 1.88807 A41 1.73014 -0.00001 0.00000 0.01388 0.01421 1.74436 A42 1.55929 -0.00077 0.00000 0.05240 0.05340 1.61270 A43 1.86955 -0.00030 0.00000 -0.00754 -0.00842 1.86114 A44 2.20090 0.00028 0.00000 -0.02786 -0.03046 2.17044 A45 2.11211 -0.00017 0.00000 -0.01206 -0.01441 2.09770 A46 2.35465 0.00024 0.00000 -0.00414 -0.00420 2.35045 A47 1.90346 -0.00011 0.00000 0.00268 0.00237 1.90583 A48 2.02373 -0.00006 0.00000 0.00297 0.00291 2.02664 A49 1.88316 0.00064 0.00000 -0.00141 -0.00276 1.88040 D1 0.59408 -0.00022 0.00000 0.03776 0.03740 0.63148 D2 -2.91929 -0.00033 0.00000 -0.04056 -0.04065 -2.95994 D3 -1.18026 0.00000 0.00000 -0.02621 -0.02649 -1.20675 D4 -2.74067 0.00030 0.00000 0.04869 0.04861 -2.69206 D5 0.02914 0.00019 0.00000 -0.02962 -0.02943 -0.00029 D6 1.76818 0.00052 0.00000 -0.01527 -0.01528 1.75290 D7 0.00543 0.00016 0.00000 -0.03574 -0.03548 -0.03006 D8 2.95792 0.00033 0.00000 -0.00284 -0.00227 2.95565 D9 -2.94279 -0.00048 0.00000 -0.04512 -0.04523 -2.98801 D10 0.00970 -0.00032 0.00000 -0.01222 -0.01201 -0.00231 D11 -0.55467 -0.00019 0.00000 -0.07259 -0.07249 -0.62716 D12 1.54910 -0.00013 0.00000 -0.06389 -0.06380 1.48530 D13 -2.72223 -0.00008 0.00000 -0.06526 -0.06507 -2.78729 D14 2.94230 -0.00004 0.00000 0.00369 0.00369 2.94599 D15 -1.23712 0.00002 0.00000 0.01239 0.01238 -1.22474 D16 0.77474 0.00007 0.00000 0.01102 0.01111 0.78585 D17 1.14604 0.00023 0.00000 -0.01792 -0.01816 1.12789 D18 -3.03337 0.00028 0.00000 -0.00923 -0.00946 -3.04284 D19 -1.02152 0.00033 0.00000 -0.01060 -0.01073 -1.03225 D20 1.04356 0.00018 0.00000 -0.00985 -0.00976 1.03380 D21 2.98084 0.00020 0.00000 -0.00414 -0.00425 2.97660 D22 -1.18463 -0.00011 0.00000 -0.00573 -0.00627 -1.19090 D23 -1.06409 -0.00010 0.00000 -0.00352 -0.00359 -1.06768 D24 0.87319 -0.00008 0.00000 0.00219 0.00193 0.87512 D25 2.99090 -0.00039 0.00000 0.00059 -0.00009 2.99081 D26 -3.12400 0.00004 0.00000 -0.01320 -0.01309 -3.13709 D27 -1.18671 0.00007 0.00000 -0.00749 -0.00757 -1.19428 D28 0.93100 -0.00024 0.00000 -0.00909 -0.00960 0.92141 D29 -0.03046 0.00016 0.00000 0.09963 0.09962 0.06917 D30 2.05584 0.00026 0.00000 0.11229 0.11233 2.16818 D31 -2.19872 0.00016 0.00000 0.10789 0.10801 -2.09071 D32 -2.11426 -0.00022 0.00000 0.09389 0.09388 -2.02038 D33 -0.02796 -0.00011 0.00000 0.10655 0.10659 0.07864 D34 2.00066 -0.00022 0.00000 0.10215 0.10227 2.10293 D35 2.13934 -0.00002 0.00000 0.09917 0.09907 2.23841 D36 -2.05754 0.00009 0.00000 0.11183 0.11178 -1.94576 D37 -0.02892 -0.00002 0.00000 0.10743 0.10746 0.07854 D38 0.60318 0.00004 0.00000 -0.09802 -0.09830 0.50488 D39 -2.96080 0.00012 0.00000 0.04074 0.04160 -2.91920 D40 -1.15251 0.00058 0.00000 -0.02037 -0.02007 -1.17259 D41 -1.49954 -0.00024 0.00000 -0.10661 -0.10708 -1.60662 D42 1.21967 -0.00016 0.00000 0.03215 0.03281 1.25248 D43 3.02796 0.00030 0.00000 -0.02896 -0.02886 2.99910 D44 2.77145 -0.00033 0.00000 -0.10510 -0.10563 2.66581 D45 -0.79253 -0.00024 0.00000 0.03365 0.03426 -0.75827 D46 1.01575 0.00022 0.00000 -0.02745 -0.02741 0.98835 D47 -0.61577 -0.00007 0.00000 0.06324 0.06371 -0.55206 D48 2.71432 -0.00007 0.00000 0.02910 0.02948 2.74380 D49 2.96711 -0.00009 0.00000 -0.08514 -0.08471 2.88239 D50 0.01401 -0.00009 0.00000 -0.11929 -0.11894 -0.10493 D51 1.21685 -0.00114 0.00000 -0.01805 -0.01798 1.19887 D52 -1.73625 -0.00114 0.00000 -0.05220 -0.05220 -1.78845 D53 -0.87185 0.00036 0.00000 -0.00493 -0.00460 -0.87646 D54 1.07548 -0.00012 0.00000 -0.00679 -0.00653 1.06895 D55 -2.98318 0.00028 0.00000 -0.01086 -0.01042 -2.99359 D56 -2.97966 0.00018 0.00000 -0.00619 -0.00634 -2.98600 D57 -1.03233 -0.00031 0.00000 -0.00805 -0.00827 -1.04060 D58 1.19220 0.00010 0.00000 -0.01212 -0.01215 1.18004 D59 1.19056 0.00008 0.00000 -0.00315 -0.00301 1.18755 D60 3.13790 -0.00041 0.00000 -0.00501 -0.00494 3.13295 D61 -0.92076 -0.00001 0.00000 -0.00908 -0.00883 -0.92959 D62 -1.18372 -0.00065 0.00000 0.01514 0.01479 -1.16893 D63 3.13319 -0.00011 0.00000 0.04551 0.04571 -3.10428 D64 0.48139 0.00009 0.00000 -0.00396 -0.00395 0.47743 D65 1.94442 -0.00027 0.00000 0.03765 0.03710 1.98152 D66 -0.02186 0.00027 0.00000 0.06802 0.06803 0.04617 D67 -2.67366 0.00047 0.00000 0.01855 0.01836 -2.65530 D68 0.01655 0.00032 0.00000 -0.08450 -0.08444 -0.06789 D69 -3.13566 0.00062 0.00000 -0.06667 -0.06686 3.08066 D70 -0.00612 0.00016 0.00000 0.00913 0.00910 0.00298 D71 -1.84421 -0.00022 0.00000 -0.01550 -0.01554 -1.85975 D72 1.76669 0.00029 0.00000 0.08988 0.08868 1.85537 D73 1.85601 -0.00034 0.00000 0.00002 0.00008 1.85608 D74 0.01791 -0.00072 0.00000 -0.02461 -0.02457 -0.00665 D75 -2.65436 -0.00021 0.00000 0.08077 0.07965 -2.57471 D76 -1.80583 -0.00064 0.00000 0.05229 0.05279 -1.75304 D77 2.63926 -0.00101 0.00000 0.02765 0.02814 2.66740 D78 -0.03302 -0.00051 0.00000 0.13303 0.13236 0.09934 D79 1.26530 -0.00187 0.00000 -0.09600 -0.09571 1.16959 D80 -1.93658 -0.00034 0.00000 -0.06234 -0.06224 -1.99882 D81 -3.08972 -0.00060 0.00000 -0.06003 -0.06009 3.13338 D82 -0.00841 0.00093 0.00000 -0.02638 -0.02661 -0.03503 D83 -0.38861 -0.00093 0.00000 -0.16415 -0.16437 -0.55299 D84 2.69269 0.00061 0.00000 -0.13049 -0.13090 2.56179 D85 -0.00536 -0.00076 0.00000 0.06920 0.06920 0.06384 D86 3.08876 0.00046 0.00000 0.09542 0.09543 -3.09899 Item Value Threshold Converged? Maximum Force 0.005768 0.000450 NO RMS Force 0.001058 0.000300 NO Maximum Displacement 0.159092 0.001800 NO RMS Displacement 0.034868 0.001200 NO Predicted change in Energy=-1.370747D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.303629 -0.692909 -0.661708 2 6 0 -1.359033 -1.340988 0.126416 3 6 0 -1.001848 -0.757380 1.438708 4 6 0 -0.985856 0.758473 1.443125 5 6 0 -1.419375 1.359499 0.164316 6 6 0 -2.317271 0.693661 -0.652150 7 1 0 -2.893758 -1.259907 -1.393758 8 1 0 -1.199128 -2.424678 0.020031 9 1 0 -1.758702 -1.126622 2.183088 10 1 0 -1.676205 1.130605 2.249066 11 1 0 -1.227659 2.433216 0.027506 12 1 0 -2.918025 1.257033 -1.379234 13 1 0 0.038780 1.131868 1.713825 14 1 0 -0.007414 -1.146679 1.787178 15 6 0 1.408559 1.136833 -0.246629 16 6 0 0.276413 0.696732 -1.095451 17 6 0 0.262924 -0.711376 -1.077824 18 6 0 1.400813 -1.137475 -0.219422 19 1 0 -0.105490 1.330087 -1.896454 20 1 0 -0.057381 -1.336009 -1.916296 21 8 0 1.853251 2.216482 0.109188 22 8 0 1.845679 -2.214239 0.142978 23 8 0 2.099225 0.001378 0.221805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390470 0.000000 3 C 2.471951 1.479963 0.000000 4 C 2.876345 2.506136 1.515944 0.000000 5 C 2.382562 2.701427 2.505910 1.478014 0.000000 6 C 1.386670 2.379954 2.864881 2.483353 1.384259 7 H 1.098015 2.161686 3.443069 3.970121 3.385660 8 H 2.164189 1.100578 2.198055 3.493298 3.793327 9 H 2.928808 2.106084 1.123953 2.167584 3.220464 10 H 3.491629 3.273379 2.162389 1.124547 2.112945 11 H 3.377187 3.777785 3.496053 2.206176 1.099245 12 H 2.166703 3.383364 3.958585 3.456522 2.153833 13 H 3.802612 3.254039 2.174363 1.123647 2.139863 14 H 3.387559 2.150061 1.123336 2.169176 3.302764 15 C 4.159398 3.733406 3.498352 2.954936 2.866299 16 C 2.962407 2.884431 3.189099 2.835754 2.214039 17 C 2.600133 2.115974 2.816860 3.174128 2.943054 18 C 3.757146 2.788865 2.943917 3.472013 3.786238 19 H 3.232480 3.577431 4.035379 3.500654 2.444163 20 H 2.652018 2.422188 3.533112 4.066279 3.667388 21 O 5.132104 4.793188 4.331636 3.459148 3.383422 22 O 4.492073 3.321599 3.451053 4.306389 4.840727 23 O 4.543981 3.710875 3.416610 3.403313 3.772048 6 7 8 9 10 6 C 0.000000 7 H 2.167660 0.000000 8 H 3.380253 2.495449 0.000000 9 H 3.415260 3.754990 2.583967 0.000000 10 H 3.003155 4.524064 4.223297 2.259698 0.000000 11 H 2.162230 4.293605 4.857984 4.195354 2.614062 12 H 1.098610 2.517100 4.297388 4.440268 3.837012 13 H 3.367617 4.896677 4.129210 2.924368 1.796569 14 H 3.830485 4.296762 2.485211 1.795594 2.860808 15 C 3.773945 5.056699 4.422160 4.588932 3.967909 16 C 2.631297 3.737300 3.628322 4.267919 3.897019 17 C 2.968625 3.219526 2.505651 3.859138 4.268643 18 C 4.167069 4.453919 2.911000 3.969220 4.550347 19 H 2.616354 3.838648 4.355138 5.040952 4.437598 20 H 3.290095 2.885113 2.497629 4.443342 5.104411 21 O 4.504650 6.072745 5.555658 5.340750 4.267935 22 O 5.139870 5.072925 3.054546 4.282117 5.294077 23 O 4.555051 5.397293 4.099463 4.472429 4.431570 11 12 13 14 15 11 H 0.000000 12 H 2.493925 0.000000 13 H 2.478114 4.280815 0.000000 14 H 4.171462 4.927033 2.280195 0.000000 15 C 2.950493 4.473988 2.391590 3.369834 0.000000 16 C 2.557077 3.255596 2.852691 3.433406 1.481871 17 C 3.651308 3.752855 3.352774 2.910466 2.327926 18 C 4.440684 5.072592 3.277575 2.451456 2.274484 19 H 2.485514 2.860630 3.618594 4.439948 2.247580 20 H 4.399429 3.898152 4.390608 3.708647 3.324411 21 O 3.089604 5.089304 2.653969 4.193873 1.220655 22 O 5.572933 6.087671 4.114472 2.697598 3.401845 23 O 4.125500 5.414129 2.783804 2.864675 1.409151 16 17 18 19 20 16 C 0.000000 17 C 1.408283 0.000000 18 C 2.322933 1.487684 0.000000 19 H 1.090227 2.230125 3.342193 0.000000 20 H 2.217485 1.093525 2.246135 2.666604 0.000000 21 O 2.499443 3.537017 3.400252 2.940232 4.513678 22 O 3.531296 2.500813 1.220107 4.530849 2.938287 23 O 2.354002 2.359885 1.406929 3.333656 3.318287 21 22 23 21 O 0.000000 22 O 4.430856 0.000000 23 O 2.231562 2.231471 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.280123 -0.702081 -0.678299 2 6 0 -1.335341 -1.348484 0.110979 3 6 0 -0.985973 -0.768058 1.426781 4 6 0 -0.977426 0.747828 1.436909 5 6 0 -1.409059 1.351515 0.158714 6 6 0 -2.300595 0.684360 -0.663624 7 1 0 -2.864701 -1.269210 -1.414689 8 1 0 -1.169728 -2.430974 0.001163 9 1 0 -1.743811 -1.143779 2.166906 10 1 0 -1.672626 1.113561 2.241609 11 1 0 -1.222092 2.426661 0.026635 12 1 0 -2.901356 1.247510 -1.390875 13 1 0 0.044339 1.125209 1.712880 14 1 0 0.009035 -1.153796 1.777565 15 6 0 1.421463 1.144210 -0.242336 16 6 0 0.294696 0.701764 -1.097077 17 6 0 0.288041 -0.706449 -1.084750 18 6 0 1.424759 -1.130195 -0.223636 19 1 0 -0.087282 1.336242 -1.897156 20 1 0 -0.026034 -1.329494 -1.926752 21 8 0 1.859513 2.224678 0.119186 22 8 0 1.873526 -2.206122 0.136432 23 8 0 2.115913 0.010397 0.224477 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2272890 0.8840371 0.6778050 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.2891500967 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\Regioselectivity\Exo\guess3 frozen\distance2\KK_exo_distance2_frozen2_DER.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 -0.003088 0.000666 -0.005145 Ang= -0.69 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.489268584234E-01 A.U. after 14 cycles NFock= 13 Conv=0.90D-08 -V/T= 0.9990 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 -0.005989756 -0.007483176 -0.006625253 2 6 0.002577397 -0.008230586 -0.001806716 3 6 0.004586704 -0.001506685 0.007483792 4 6 0.001986598 0.002730271 0.007426921 5 6 0.009432009 0.005119098 -0.004440192 6 6 -0.009910652 0.008336855 -0.005079085 7 1 -0.001483790 0.000089205 -0.001404737 8 1 0.000383462 -0.002246440 0.000217137 9 1 -0.001359015 -0.000186978 0.001592964 10 1 -0.001032934 0.000799570 0.001054850 11 1 -0.001431107 0.002811974 0.001993960 12 1 -0.001412577 -0.000272859 -0.001600177 13 1 0.000904325 0.000477304 0.001153215 14 1 0.001073024 -0.000838854 -0.000074994 15 6 0.002551878 0.002935347 -0.001514130 16 6 -0.003528248 0.003410630 0.000600599 17 6 -0.000005945 -0.001151358 -0.002368707 18 6 0.004258047 -0.003293440 -0.001807520 19 1 0.000152975 0.001102534 -0.000729788 20 1 -0.001131235 -0.001861845 0.000815278 21 8 0.000349684 0.000914803 -0.000027036 22 8 0.000200553 -0.001336856 0.000775176 23 8 -0.001171397 -0.000318516 0.004364443 ------------------------------------------------------------------- Cartesian Forces: Max 0.009910652 RMS 0.003487648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012506163 RMS 0.002339634 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06290 -0.00035 0.00800 0.00823 0.01011 Eigenvalues --- 0.01267 0.01496 0.01790 0.02069 0.02238 Eigenvalues --- 0.02367 0.02868 0.03067 0.03635 0.03730 Eigenvalues --- 0.04120 0.04919 0.05094 0.05313 0.05470 Eigenvalues --- 0.06932 0.07085 0.07359 0.07656 0.08265 Eigenvalues --- 0.08686 0.08693 0.09003 0.09741 0.10349 Eigenvalues --- 0.11830 0.12904 0.13036 0.14874 0.15719 Eigenvalues --- 0.15800 0.20051 0.22119 0.24996 0.25005 Eigenvalues --- 0.27304 0.29221 0.29704 0.31174 0.31181 Eigenvalues --- 0.31189 0.31228 0.31597 0.32847 0.33350 Eigenvalues --- 0.33372 0.33532 0.33914 0.33915 0.33927 Eigenvalues --- 0.34013 0.34515 0.41191 0.43356 0.46268 Eigenvalues --- 0.53401 0.94864 0.94936 Eigenvectors required to have negative eigenvalues: R15 R6 D75 D77 D84 1 0.56115 0.54204 -0.15497 0.15307 0.13995 R20 D67 D48 D4 D64 1 -0.13677 -0.13615 0.12727 -0.12192 -0.12056 RFO step: Lambda0=7.112436780D-05 Lambda=-3.37627464D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08816478 RMS(Int)= 0.00618375 Iteration 2 RMS(Cart)= 0.00636255 RMS(Int)= 0.00121459 Iteration 3 RMS(Cart)= 0.00003676 RMS(Int)= 0.00121393 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00121393 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62761 0.01161 0.00000 0.04512 0.04594 2.67355 R2 2.62043 0.01109 0.00000 0.03739 0.03865 2.65907 R3 2.07495 0.00169 0.00000 0.00596 0.00596 2.08091 R4 2.79672 0.01092 0.00000 0.04113 0.04064 2.83736 R5 2.07979 0.00225 0.00000 0.00954 0.00954 2.08933 R6 3.99861 0.00165 0.00000 -0.03926 -0.03955 3.95907 R7 2.86472 0.00705 0.00000 0.02978 0.02913 2.89385 R8 2.12396 0.00203 0.00000 0.01076 0.01076 2.13472 R9 2.12280 0.00122 0.00000 0.00209 0.00209 2.12489 R10 2.79304 0.01002 0.00000 0.03518 0.03509 2.82813 R11 2.12508 0.00165 0.00000 0.00640 0.00640 2.13148 R12 2.12338 0.00126 0.00000 0.00567 0.00567 2.12905 R13 2.61587 0.01251 0.00000 0.03669 0.03705 2.65292 R14 2.07727 0.00225 0.00000 0.00821 0.00821 2.08548 R15 4.18393 0.00081 0.00000 0.03836 0.03831 4.22224 R16 2.07607 0.00169 0.00000 0.00760 0.00760 2.08367 R17 2.80033 0.00273 0.00000 0.00811 0.00775 2.80808 R18 2.30670 0.00093 0.00000 0.00176 0.00176 2.30846 R19 2.66291 0.00293 0.00000 0.01691 0.01685 2.67976 R20 2.66127 0.00736 0.00000 0.01402 0.01321 2.67448 R21 2.06023 0.00112 0.00000 0.00241 0.00241 2.06264 R22 2.81132 0.00393 0.00000 0.02157 0.02184 2.83315 R23 2.06646 0.00077 0.00000 0.00362 0.00362 2.07008 R24 2.30567 0.00148 0.00000 0.00212 0.00212 2.30779 R25 2.65871 0.00225 0.00000 0.00904 0.00941 2.66812 A1 2.05876 -0.00098 0.00000 -0.00736 -0.00810 2.05066 A2 2.09708 0.00172 0.00000 0.01804 0.01811 2.11518 A3 2.11257 -0.00073 0.00000 -0.01555 -0.01526 2.09731 A4 2.07459 0.00085 0.00000 -0.01834 -0.02016 2.05442 A5 2.09769 -0.00047 0.00000 0.00497 0.00424 2.10192 A6 1.63030 0.00042 0.00000 0.01845 0.01846 1.64876 A7 2.02521 -0.00025 0.00000 -0.01758 -0.01791 2.00730 A8 1.77451 -0.00177 0.00000 0.02653 0.02635 1.80086 A9 1.69774 0.00101 0.00000 0.02692 0.02751 1.72525 A10 1.98171 0.00038 0.00000 -0.00496 -0.00971 1.97199 A11 1.87045 -0.00003 0.00000 -0.02511 -0.02428 1.84617 A12 1.93056 -0.00028 0.00000 0.01047 0.01223 1.94280 A13 1.91100 -0.00015 0.00000 -0.00820 -0.00691 1.90409 A14 1.91377 -0.00006 0.00000 0.01637 0.01736 1.93113 A15 1.85128 0.00013 0.00000 0.01132 0.01076 1.86204 A16 1.98341 0.00012 0.00000 -0.00618 -0.00978 1.97363 A17 1.90340 0.00035 0.00000 0.00602 0.00732 1.91072 A18 1.92049 -0.00035 0.00000 0.00750 0.00830 1.92879 A19 1.88122 -0.00002 0.00000 0.01136 0.01271 1.89393 A20 1.91854 0.00011 0.00000 -0.00864 -0.00774 1.91081 A21 1.85165 -0.00022 0.00000 -0.01018 -0.01071 1.84094 A22 2.10016 0.00099 0.00000 0.02154 0.02022 2.12038 A23 2.04174 -0.00088 0.00000 -0.02262 -0.02210 2.01965 A24 1.71724 -0.00111 0.00000 -0.02428 -0.02483 1.69241 A25 2.10547 -0.00043 0.00000 0.00525 0.00600 2.11146 A26 1.58802 0.00071 0.00000 -0.01015 -0.00990 1.57812 A27 1.65891 0.00155 0.00000 0.02094 0.02121 1.68012 A28 2.06992 -0.00153 0.00000 -0.00452 -0.00618 2.06374 A29 2.11015 -0.00064 0.00000 -0.01681 -0.01677 2.09339 A30 2.09254 0.00210 0.00000 0.01263 0.01250 2.10504 A31 2.35743 -0.00015 0.00000 0.00181 0.00044 2.35787 A32 1.90240 -0.00012 0.00000 0.00002 -0.00741 1.89499 A33 2.02332 0.00027 0.00000 -0.00075 -0.00212 2.02120 A34 1.74197 -0.00037 0.00000 -0.02035 -0.01870 1.72328 A35 1.85965 0.00133 0.00000 -0.00331 -0.00499 1.85466 A36 1.54663 -0.00040 0.00000 -0.06283 -0.06168 1.48496 A37 1.87245 -0.00061 0.00000 0.00626 0.00386 1.87631 A38 2.11290 -0.00011 0.00000 0.01237 0.01083 2.12373 A39 2.19778 0.00047 0.00000 0.02430 0.02351 2.22129 A40 1.88807 0.00088 0.00000 0.01138 0.00934 1.89741 A41 1.74436 -0.00023 0.00000 -0.00244 -0.00070 1.74366 A42 1.61270 -0.00100 0.00000 -0.02543 -0.02516 1.58753 A43 1.86114 -0.00025 0.00000 -0.00079 -0.00227 1.85887 A44 2.17044 0.00082 0.00000 0.02021 0.02122 2.19166 A45 2.09770 -0.00035 0.00000 -0.00948 -0.00909 2.08861 A46 2.35045 0.00027 0.00000 -0.00228 -0.00177 2.34868 A47 1.90583 -0.00068 0.00000 -0.00144 -0.00560 1.90023 A48 2.02664 0.00044 0.00000 0.00557 0.00601 2.03264 A49 1.88040 0.00179 0.00000 0.00994 0.00498 1.88539 D1 0.63148 -0.00049 0.00000 0.01611 0.01543 0.64691 D2 -2.95994 -0.00021 0.00000 -0.06507 -0.06561 -3.02555 D3 -1.20675 0.00114 0.00000 -0.02165 -0.02120 -1.22795 D4 -2.69206 -0.00050 0.00000 -0.01534 -0.01606 -2.70811 D5 -0.00029 -0.00022 0.00000 -0.09652 -0.09709 -0.09738 D6 1.75290 0.00113 0.00000 -0.05310 -0.05269 1.70021 D7 -0.03006 0.00054 0.00000 0.04702 0.04667 0.01662 D8 2.95565 0.00019 0.00000 -0.01546 -0.01487 2.94078 D9 -2.98801 0.00028 0.00000 0.07509 0.07418 -2.91383 D10 -0.00231 -0.00006 0.00000 0.01260 0.01264 0.01033 D11 -0.62716 -0.00020 0.00000 -0.13469 -0.13461 -0.76177 D12 1.48530 -0.00018 0.00000 -0.16552 -0.16517 1.32013 D13 -2.78729 -0.00018 0.00000 -0.16074 -0.15988 -2.94717 D14 2.94599 -0.00039 0.00000 -0.06256 -0.06358 2.88241 D15 -1.22474 -0.00037 0.00000 -0.09338 -0.09413 -1.31887 D16 0.78585 -0.00038 0.00000 -0.08860 -0.08884 0.69701 D17 1.12789 -0.00050 0.00000 -0.10269 -0.10384 1.02405 D18 -3.04284 -0.00048 0.00000 -0.13352 -0.13439 3.10595 D19 -1.03225 -0.00048 0.00000 -0.12873 -0.12910 -1.16135 D20 1.03380 0.00072 0.00000 -0.07257 -0.07242 0.96137 D21 2.97660 0.00062 0.00000 -0.07087 -0.07225 2.90435 D22 -1.19090 -0.00001 0.00000 -0.08684 -0.08723 -1.27812 D23 -1.06768 0.00005 0.00000 -0.06363 -0.06226 -1.12994 D24 0.87512 -0.00004 0.00000 -0.06193 -0.06209 0.81303 D25 2.99081 -0.00067 0.00000 -0.07790 -0.07706 2.91375 D26 -3.13709 0.00046 0.00000 -0.06015 -0.05965 3.08645 D27 -1.19428 0.00037 0.00000 -0.05845 -0.05948 -1.25376 D28 0.92141 -0.00026 0.00000 -0.07443 -0.07445 0.84695 D29 0.06917 -0.00036 0.00000 0.17286 0.17224 0.24140 D30 2.16818 -0.00006 0.00000 0.18753 0.18716 2.35533 D31 -2.09071 -0.00032 0.00000 0.18295 0.18317 -1.90754 D32 -2.02038 -0.00046 0.00000 0.21385 0.21364 -1.80673 D33 0.07864 -0.00016 0.00000 0.22852 0.22856 0.30720 D34 2.10293 -0.00042 0.00000 0.22394 0.22458 2.32751 D35 2.23841 -0.00049 0.00000 0.19560 0.19469 2.43310 D36 -1.94576 -0.00020 0.00000 0.21027 0.20960 -1.73616 D37 0.07854 -0.00046 0.00000 0.20569 0.20562 0.28415 D38 0.50488 0.00103 0.00000 -0.11442 -0.11431 0.39057 D39 -2.91920 -0.00031 0.00000 -0.09774 -0.09729 -3.01650 D40 -1.17259 0.00066 0.00000 -0.09234 -0.09125 -1.26383 D41 -1.60662 0.00053 0.00000 -0.12608 -0.12621 -1.73283 D42 1.25248 -0.00081 0.00000 -0.10940 -0.10920 1.14329 D43 2.99910 0.00016 0.00000 -0.10400 -0.10315 2.89595 D44 2.66581 0.00074 0.00000 -0.11573 -0.11638 2.54944 D45 -0.75827 -0.00060 0.00000 -0.09905 -0.09936 -0.85763 D46 0.98835 0.00037 0.00000 -0.09365 -0.09332 0.89503 D47 -0.55206 -0.00074 0.00000 -0.00167 -0.00101 -0.55307 D48 2.74380 -0.00015 0.00000 0.06285 0.06366 2.80746 D49 2.88239 0.00072 0.00000 -0.01458 -0.01455 2.86785 D50 -0.10493 0.00130 0.00000 0.04994 0.05012 -0.05481 D51 1.19887 -0.00148 0.00000 -0.03335 -0.03386 1.16501 D52 -1.78845 -0.00089 0.00000 0.03117 0.03081 -1.75765 D53 -0.87646 0.00039 0.00000 -0.05979 -0.05870 -0.93515 D54 1.06895 -0.00002 0.00000 -0.06188 -0.06307 1.00588 D55 -2.99359 0.00060 0.00000 -0.05903 -0.05931 -3.05291 D56 -2.98600 -0.00062 0.00000 -0.07722 -0.07516 -3.06116 D57 -1.04060 -0.00103 0.00000 -0.07930 -0.07954 -1.12013 D58 1.18004 -0.00041 0.00000 -0.07646 -0.07578 1.10427 D59 1.18755 -0.00038 0.00000 -0.08288 -0.08155 1.10600 D60 3.13295 -0.00079 0.00000 -0.08496 -0.08593 3.04702 D61 -0.92959 -0.00017 0.00000 -0.08212 -0.08217 -1.01176 D62 -1.16893 0.00074 0.00000 -0.00901 -0.01027 -1.17920 D63 -3.10428 -0.00038 0.00000 0.00082 0.00143 -3.10285 D64 0.47743 0.00001 0.00000 -0.09349 -0.09293 0.38451 D65 1.98152 -0.00003 0.00000 -0.17472 -0.17578 1.80574 D66 0.04617 -0.00115 0.00000 -0.16489 -0.16408 -0.11791 D67 -2.65530 -0.00076 0.00000 -0.25920 -0.25844 -2.91374 D68 -0.06789 0.00160 0.00000 0.19645 0.19601 0.12812 D69 3.08066 0.00100 0.00000 0.06631 0.06641 -3.13611 D70 0.00298 0.00025 0.00000 0.08991 0.09029 0.09327 D71 -1.85975 0.00026 0.00000 0.08834 0.08823 -1.77152 D72 1.85537 0.00008 0.00000 0.07628 0.07587 1.93124 D73 1.85608 0.00014 0.00000 0.06824 0.06885 1.92493 D74 -0.00665 0.00014 0.00000 0.06667 0.06679 0.06014 D75 -2.57471 -0.00003 0.00000 0.05461 0.05443 -2.52029 D76 -1.75304 -0.00048 0.00000 0.16423 0.16551 -1.58753 D77 2.66740 -0.00048 0.00000 0.16265 0.16346 2.83086 D78 0.09934 -0.00065 0.00000 0.15059 0.15109 0.25044 D79 1.16959 -0.00114 0.00000 -0.05126 -0.04978 1.11981 D80 -1.99882 0.00011 0.00000 0.04110 0.04280 -1.95603 D81 3.13338 -0.00035 0.00000 -0.04008 -0.04060 3.09279 D82 -0.03503 0.00090 0.00000 0.05229 0.05198 0.01695 D83 -0.55299 0.00028 0.00000 -0.01705 -0.01730 -0.57029 D84 2.56179 0.00153 0.00000 0.07532 0.07527 2.63706 D85 0.06384 -0.00154 0.00000 -0.15504 -0.15461 -0.09078 D86 -3.09899 -0.00056 0.00000 -0.08199 -0.08106 3.10313 Item Value Threshold Converged? Maximum Force 0.012506 0.000450 NO RMS Force 0.002340 0.000300 NO Maximum Displacement 0.408961 0.001800 NO RMS Displacement 0.089886 0.001200 NO Predicted change in Energy=-2.647302D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.308984 -0.689849 -0.701982 2 6 0 -1.344332 -1.364597 0.082723 3 6 0 -1.039422 -0.809412 1.444047 4 6 0 -0.894173 0.715035 1.449395 5 6 0 -1.401873 1.357163 0.196530 6 6 0 -2.338407 0.715068 -0.628971 7 1 0 -2.872685 -1.214995 -1.488769 8 1 0 -1.204204 -2.456592 -0.018863 9 1 0 -1.914290 -1.099590 2.097121 10 1 0 -1.459793 1.143626 2.326102 11 1 0 -1.207424 2.439216 0.100278 12 1 0 -2.935094 1.291528 -1.355229 13 1 0 0.181209 1.008560 1.612879 14 1 0 -0.128741 -1.296007 1.889311 15 6 0 1.406909 1.197866 -0.345892 16 6 0 0.258813 0.691072 -1.141602 17 6 0 0.282472 -0.722218 -1.070567 18 6 0 1.409601 -1.083633 -0.150415 19 1 0 -0.230188 1.306751 -1.898696 20 1 0 0.002484 -1.405720 -1.879527 21 8 0 1.831009 2.303584 -0.046229 22 8 0 1.848894 -2.131989 0.296099 23 8 0 2.013088 0.102739 0.320558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.414779 0.000000 3 C 2.496302 1.501468 0.000000 4 C 2.933226 2.528894 1.531359 0.000000 5 C 2.412558 2.724747 2.526206 1.496583 0.000000 6 C 1.407121 2.412406 2.882500 2.530893 1.403864 7 H 1.101168 2.197233 3.482351 4.033899 3.408742 8 H 2.192846 1.105626 2.209177 3.508720 3.824944 9 H 2.856335 2.110184 1.129647 2.180149 3.148088 10 H 3.640337 3.367086 2.183824 1.127932 2.141036 11 H 3.412932 3.806317 3.519591 2.211571 1.103591 12 H 2.178210 3.413683 3.980385 3.516194 2.182437 13 H 3.800558 3.209444 2.196239 1.126646 2.152608 14 H 3.440303 2.178561 1.124444 2.196293 3.394951 15 C 4.183076 3.784079 3.635599 2.958236 2.865110 16 C 2.948523 2.880073 3.259209 2.836056 2.234312 17 C 2.617737 2.095047 2.842234 3.130559 2.960807 18 C 3.779837 2.778029 2.935170 3.331962 3.739284 19 H 3.120886 3.507627 4.038185 3.464206 2.401116 20 H 2.691091 2.380343 3.533737 4.047631 3.730383 21 O 5.150747 4.853347 4.488991 3.490988 3.377303 22 O 4.512636 3.291066 3.377775 4.118258 4.769862 23 O 4.511551 3.671773 3.378175 3.178261 3.640182 6 7 8 9 10 6 C 0.000000 7 H 2.179415 0.000000 8 H 3.423168 2.546766 0.000000 9 H 3.302186 3.713549 2.612099 0.000000 10 H 3.112568 4.702404 4.304156 2.300222 0.000000 11 H 2.187147 4.318730 4.897259 4.124341 2.587767 12 H 1.102630 2.510853 4.339385 4.321829 3.968702 13 H 3.385335 4.887811 4.072988 3.011628 1.794385 14 H 3.907530 4.352840 2.478852 1.808300 2.813236 15 C 3.786901 5.044105 4.503323 4.719849 3.919244 16 C 2.647436 3.682376 3.648116 4.291639 3.896586 17 C 3.021557 3.220674 2.514824 3.873295 4.249026 18 C 4.184723 4.488477 2.955385 4.012471 4.396276 19 H 2.531182 3.675600 4.318013 4.959156 4.403120 20 H 3.397265 2.907863 2.454078 4.425095 5.130764 21 O 4.499667 6.048642 5.645578 5.495708 4.219341 22 O 5.147327 5.130296 3.086417 4.297799 5.079171 23 O 4.495783 5.374092 4.125088 4.475050 4.143254 11 12 13 14 15 11 H 0.000000 12 H 2.533877 0.000000 13 H 2.502607 4.312897 0.000000 14 H 4.279730 5.009790 2.341691 0.000000 15 C 2.928268 4.458758 2.318396 3.684258 0.000000 16 C 2.597715 3.256873 2.773804 3.644875 1.485974 17 C 3.685829 3.806434 3.194797 3.042895 2.340135 18 C 4.395695 5.096012 2.999238 2.563608 2.289859 19 H 2.496671 2.759004 3.548144 4.597134 2.259014 20 H 4.490773 4.022362 4.249423 3.772718 3.332132 21 O 3.044986 5.045144 2.674241 4.532548 1.221586 22 O 5.502303 6.110147 3.791851 2.673617 3.419859 23 O 3.984890 5.357797 2.417930 3.000818 1.418066 16 17 18 19 20 16 C 0.000000 17 C 1.415271 0.000000 18 C 2.335881 1.499239 0.000000 19 H 1.091501 2.250630 3.385163 0.000000 20 H 2.237582 1.095438 2.252453 2.722500 0.000000 21 O 2.504364 3.550030 3.414920 2.945140 4.523652 22 O 3.544716 2.511754 1.221231 4.578716 2.944494 23 O 2.358289 2.368715 1.411911 3.377428 3.340412 21 22 23 21 O 0.000000 22 O 4.448800 0.000000 23 O 2.238616 2.240886 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.335744 -0.495955 -0.734090 2 6 0 -1.412535 -1.295545 -0.019988 3 6 0 -1.059761 -0.875354 1.377651 4 6 0 -0.811818 0.630440 1.504815 5 6 0 -1.285142 1.405495 0.315271 6 6 0 -2.269593 0.897078 -0.546822 7 1 0 -2.940010 -0.916105 -1.553180 8 1 0 -1.347329 -2.382447 -0.211827 9 1 0 -1.946898 -1.159102 2.016852 10 1 0 -1.340047 1.022496 2.421056 11 1 0 -1.018825 2.476417 0.304580 12 1 0 -2.831855 1.569609 -1.215669 13 1 0 0.282230 0.837232 1.676939 14 1 0 -0.180446 -1.456429 1.769481 15 6 0 1.501960 1.104284 -0.276495 16 6 0 0.315820 0.742075 -1.095029 17 6 0 0.244524 -0.670705 -1.139341 18 6 0 1.352102 -1.180647 -0.267018 19 1 0 -0.136606 1.448953 -1.792889 20 1 0 -0.087565 -1.265422 -1.997254 21 8 0 2.002212 2.150983 0.106179 22 8 0 1.723181 -2.289015 0.086853 23 8 0 2.038166 -0.079743 0.290493 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2096190 0.8897311 0.6810730 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6970653997 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\Regioselectivity\Exo\guess3 frozen\distance2\KK_exo_distance2_frozen2_DER.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999122 -0.028992 -0.005757 0.029691 Ang= -4.80 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.457242218946E-01 A.U. after 15 cycles NFock= 14 Conv=0.88D-08 -V/T= 0.9990 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 0.011898696 0.008706187 0.007352317 2 6 -0.009122020 0.008751449 -0.001305987 3 6 -0.003616704 0.004721847 -0.005346280 4 6 -0.005219259 -0.003191876 -0.004049426 5 6 0.000137607 -0.011208347 -0.004100034 6 6 0.009937622 -0.008673886 0.005215252 7 1 0.000170303 0.000265219 0.003218191 8 1 0.000195151 0.002790309 -0.001401545 9 1 0.002493964 0.001241194 0.000212947 10 1 -0.000461837 -0.001646060 -0.002394056 11 1 -0.002618629 -0.001261133 0.000792324 12 1 0.000178751 -0.000956597 0.003288166 13 1 -0.002044374 -0.001429563 0.001401891 14 1 -0.000590188 0.001959614 -0.002930192 15 6 -0.010827119 -0.004375929 0.011610810 16 6 0.001240384 0.000557148 0.001302282 17 6 0.002406532 0.000356807 0.003447623 18 6 -0.004421434 0.005397895 0.002713453 19 1 0.004667955 -0.001744065 -0.003099629 20 1 -0.000090257 0.000934078 0.000439277 21 8 0.002483223 -0.002595688 -0.004437715 22 8 0.000464677 0.002875210 -0.002312930 23 8 0.002736956 -0.001473814 -0.009616740 ------------------------------------------------------------------- Cartesian Forces: Max 0.011898696 RMS 0.004671135 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016376760 RMS 0.002963196 Search for a saddle point. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06250 -0.00132 0.00801 0.00825 0.01046 Eigenvalues --- 0.01337 0.01811 0.01970 0.02066 0.02248 Eigenvalues --- 0.02417 0.02782 0.03070 0.03638 0.03737 Eigenvalues --- 0.04184 0.04960 0.05113 0.05328 0.05531 Eigenvalues --- 0.06982 0.07198 0.07263 0.07700 0.08143 Eigenvalues --- 0.08624 0.08650 0.08930 0.09827 0.10304 Eigenvalues --- 0.11790 0.12893 0.12973 0.14724 0.15636 Eigenvalues --- 0.15655 0.19935 0.22180 0.24710 0.24954 Eigenvalues --- 0.27375 0.29368 0.29703 0.31174 0.31182 Eigenvalues --- 0.31190 0.31233 0.31614 0.32836 0.33346 Eigenvalues --- 0.33373 0.33518 0.33914 0.33915 0.33927 Eigenvalues --- 0.34014 0.34568 0.41104 0.43352 0.46420 Eigenvalues --- 0.54486 0.94865 0.94954 Eigenvectors required to have negative eigenvalues: R15 R6 D75 D77 D84 1 0.56136 0.54355 -0.15718 0.15240 0.13986 R20 D67 D48 D64 D4 1 -0.13690 -0.13309 0.12903 -0.11977 -0.11941 RFO step: Lambda0=4.452297911D-06 Lambda=-6.56774591D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07191128 RMS(Int)= 0.00295713 Iteration 2 RMS(Cart)= 0.00342598 RMS(Int)= 0.00066681 Iteration 3 RMS(Cart)= 0.00000503 RMS(Int)= 0.00066680 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00066680 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67355 -0.01638 0.00000 -0.03097 -0.03051 2.64304 R2 2.65907 -0.01416 0.00000 -0.01897 -0.01813 2.64094 R3 2.08091 -0.00251 0.00000 -0.00305 -0.00305 2.07786 R4 2.83736 -0.00886 0.00000 -0.01690 -0.01729 2.82007 R5 2.08933 -0.00260 0.00000 -0.00520 -0.00520 2.08413 R6 3.95907 -0.00208 0.00000 0.08111 0.08097 4.04004 R7 2.89385 -0.01157 0.00000 -0.01636 -0.01690 2.87695 R8 2.13472 -0.00213 0.00000 -0.00515 -0.00515 2.12957 R9 2.12489 -0.00249 0.00000 -0.00140 -0.00140 2.12349 R10 2.82813 -0.00906 0.00000 -0.01263 -0.01268 2.81546 R11 2.13148 -0.00225 0.00000 -0.00301 -0.00301 2.12847 R12 2.12905 -0.00212 0.00000 -0.00392 -0.00392 2.12513 R13 2.65292 -0.01402 0.00000 -0.01759 -0.01726 2.63566 R14 2.08548 -0.00177 0.00000 -0.00260 -0.00260 2.08289 R15 4.22224 -0.00060 0.00000 -0.05688 -0.05693 4.16531 R16 2.08367 -0.00276 0.00000 -0.00480 -0.00480 2.07887 R17 2.80808 -0.00523 0.00000 -0.00182 -0.00189 2.80619 R18 2.30846 -0.00258 0.00000 -0.00163 -0.00163 2.30683 R19 2.67976 -0.00516 0.00000 -0.01207 -0.01201 2.66775 R20 2.67448 -0.00676 0.00000 -0.00668 -0.00710 2.66738 R21 2.06264 -0.00093 0.00000 0.00040 0.00040 2.06304 R22 2.83315 -0.00504 0.00000 -0.01565 -0.01564 2.81751 R23 2.07008 -0.00088 0.00000 -0.00347 -0.00347 2.06661 R24 2.30779 -0.00315 0.00000 -0.00144 -0.00144 2.30635 R25 2.66812 -0.00560 0.00000 -0.00553 -0.00542 2.66271 A1 2.05066 0.00170 0.00000 0.00729 0.00674 2.05740 A2 2.11518 -0.00142 0.00000 -0.00745 -0.00730 2.10788 A3 2.09731 -0.00003 0.00000 0.00403 0.00425 2.10156 A4 2.05442 -0.00158 0.00000 0.02387 0.02215 2.07657 A5 2.10192 0.00077 0.00000 0.00041 -0.00020 2.10172 A6 1.64876 -0.00020 0.00000 -0.01935 -0.01904 1.62972 A7 2.00730 0.00063 0.00000 0.01127 0.01082 2.01812 A8 1.80086 0.00226 0.00000 -0.03131 -0.03130 1.76956 A9 1.72525 -0.00165 0.00000 -0.01947 -0.01915 1.70610 A10 1.97199 0.00040 0.00000 0.01208 0.00845 1.98044 A11 1.84617 0.00055 0.00000 0.01844 0.01931 1.86548 A12 1.94280 -0.00014 0.00000 -0.01297 -0.01168 1.93112 A13 1.90409 -0.00098 0.00000 -0.00211 -0.00121 1.90288 A14 1.93113 -0.00029 0.00000 -0.00970 -0.00876 1.92238 A15 1.86204 0.00048 0.00000 -0.00524 -0.00573 1.85631 A16 1.97363 -0.00109 0.00000 0.00882 0.00572 1.97934 A17 1.91072 -0.00051 0.00000 -0.00700 -0.00596 1.90476 A18 1.92879 -0.00002 0.00000 -0.00676 -0.00604 1.92275 A19 1.89393 0.00067 0.00000 -0.01348 -0.01247 1.88146 A20 1.91081 0.00097 0.00000 0.01014 0.01106 1.92186 A21 1.84094 0.00008 0.00000 0.00801 0.00757 1.84850 A22 2.12038 -0.00155 0.00000 -0.01654 -0.01827 2.10210 A23 2.01965 0.00037 0.00000 0.00518 0.00484 2.02448 A24 1.69241 0.00293 0.00000 0.03233 0.03202 1.72443 A25 2.11146 0.00067 0.00000 -0.00523 -0.00537 2.10610 A26 1.57812 -0.00074 0.00000 0.02187 0.02231 1.60043 A27 1.68012 -0.00027 0.00000 0.00681 0.00700 1.68712 A28 2.06374 0.00159 0.00000 0.00041 -0.00036 2.06338 A29 2.09339 -0.00022 0.00000 0.00616 0.00636 2.09974 A30 2.10504 -0.00109 0.00000 -0.00058 -0.00041 2.10463 A31 2.35787 0.00054 0.00000 -0.00036 -0.00126 2.35662 A32 1.89499 0.00102 0.00000 0.00870 0.00668 1.90168 A33 2.02120 -0.00092 0.00000 0.00346 0.00255 2.02375 A34 1.72328 0.00153 0.00000 0.00854 0.00926 1.73253 A35 1.85466 -0.00247 0.00000 0.01017 0.00910 1.86376 A36 1.48496 0.00221 0.00000 0.04847 0.04932 1.53428 A37 1.87631 0.00005 0.00000 -0.00419 -0.00492 1.87139 A38 2.12373 0.00019 0.00000 -0.00869 -0.00987 2.11386 A39 2.22129 -0.00074 0.00000 -0.01393 -0.01500 2.20629 A40 1.89741 -0.00090 0.00000 -0.01074 -0.01203 1.88538 A41 1.74366 0.00235 0.00000 -0.00279 -0.00190 1.74176 A42 1.58753 0.00006 0.00000 -0.01020 -0.00991 1.57762 A43 1.85887 -0.00041 0.00000 0.00512 0.00475 1.86362 A44 2.19166 -0.00028 0.00000 0.00036 0.00047 2.19214 A45 2.08861 -0.00004 0.00000 0.00856 0.00855 2.09716 A46 2.34868 0.00022 0.00000 0.00360 0.00367 2.35235 A47 1.90023 0.00120 0.00000 0.00359 0.00271 1.90294 A48 2.03264 -0.00129 0.00000 -0.00499 -0.00493 2.02771 A49 1.88539 -0.00137 0.00000 -0.00012 -0.00094 1.88445 D1 0.64691 0.00035 0.00000 -0.02432 -0.02482 0.62209 D2 -3.02555 0.00015 0.00000 0.05202 0.05175 -2.97379 D3 -1.22795 -0.00176 0.00000 0.01712 0.01748 -1.21047 D4 -2.70811 0.00163 0.00000 -0.00340 -0.00387 -2.71198 D5 -0.09738 0.00143 0.00000 0.07293 0.07271 -0.02468 D6 1.70021 -0.00048 0.00000 0.03803 0.03843 1.73864 D7 0.01662 -0.00003 0.00000 -0.01805 -0.01810 -0.00149 D8 2.94078 0.00126 0.00000 0.01243 0.01258 2.95336 D9 -2.91383 -0.00112 0.00000 -0.03726 -0.03750 -2.95133 D10 0.01033 0.00017 0.00000 -0.00678 -0.00682 0.00352 D11 -0.76177 0.00032 0.00000 0.11993 0.12013 -0.64164 D12 1.32013 -0.00031 0.00000 0.13603 0.13635 1.45648 D13 -2.94717 0.00050 0.00000 0.13381 0.13453 -2.81264 D14 2.88241 0.00042 0.00000 0.05122 0.05067 2.93308 D15 -1.31887 -0.00020 0.00000 0.06732 0.06688 -1.25199 D16 0.69701 0.00061 0.00000 0.06510 0.06506 0.76207 D17 1.02405 0.00085 0.00000 0.08705 0.08632 1.11037 D18 3.10595 0.00023 0.00000 0.10315 0.10254 -3.07469 D19 -1.16135 0.00104 0.00000 0.10093 0.10072 -1.06063 D20 0.96137 -0.00127 0.00000 0.05652 0.05643 1.01780 D21 2.90435 -0.00099 0.00000 0.05753 0.05705 2.96140 D22 -1.27812 -0.00073 0.00000 0.06377 0.06350 -1.21462 D23 -1.12994 -0.00005 0.00000 0.04454 0.04530 -1.08464 D24 0.81303 0.00023 0.00000 0.04555 0.04592 0.85895 D25 2.91375 0.00049 0.00000 0.05179 0.05237 2.96612 D26 3.08645 -0.00083 0.00000 0.04880 0.04891 3.13536 D27 -1.25376 -0.00055 0.00000 0.04981 0.04953 -1.20423 D28 0.84695 -0.00029 0.00000 0.05605 0.05598 0.90293 D29 0.24140 -0.00061 0.00000 -0.15665 -0.15685 0.08455 D30 2.35533 -0.00085 0.00000 -0.17293 -0.17316 2.18217 D31 -1.90754 -0.00106 0.00000 -0.17119 -0.17091 -2.07846 D32 -1.80673 -0.00089 0.00000 -0.18559 -0.18550 -1.99223 D33 0.30720 -0.00113 0.00000 -0.20187 -0.20181 0.10538 D34 2.32751 -0.00134 0.00000 -0.20013 -0.19956 2.12794 D35 2.43310 -0.00072 0.00000 -0.17230 -0.17282 2.26028 D36 -1.73616 -0.00096 0.00000 -0.18858 -0.18913 -1.92529 D37 0.28415 -0.00117 0.00000 -0.18685 -0.18688 0.09727 D38 0.39057 0.00044 0.00000 0.11805 0.11798 0.50855 D39 -3.01650 -0.00152 0.00000 0.04944 0.04968 -2.96682 D40 -1.26383 -0.00024 0.00000 0.07479 0.07548 -1.18836 D41 -1.73283 0.00134 0.00000 0.13068 0.13059 -1.60224 D42 1.14329 -0.00063 0.00000 0.06207 0.06229 1.20557 D43 2.89595 0.00065 0.00000 0.08742 0.08809 2.98403 D44 2.54944 0.00036 0.00000 0.12311 0.12261 2.67204 D45 -0.85763 -0.00160 0.00000 0.05450 0.05430 -0.80333 D46 0.89503 -0.00032 0.00000 0.07986 0.08010 0.97514 D47 -0.55307 -0.00100 0.00000 -0.02666 -0.02598 -0.57905 D48 2.80746 -0.00242 0.00000 -0.05823 -0.05762 2.74984 D49 2.86785 0.00114 0.00000 0.04409 0.04413 2.91198 D50 -0.05481 -0.00028 0.00000 0.01253 0.01248 -0.04232 D51 1.16501 0.00184 0.00000 0.02332 0.02299 1.18800 D52 -1.75765 0.00043 0.00000 -0.00824 -0.00865 -1.76630 D53 -0.93515 -0.00018 0.00000 0.04831 0.04845 -0.88670 D54 1.00588 -0.00024 0.00000 0.04980 0.04924 1.05512 D55 -3.05291 -0.00063 0.00000 0.05098 0.05092 -3.00198 D56 -3.06116 0.00125 0.00000 0.05906 0.05972 -3.00144 D57 -1.12013 0.00119 0.00000 0.06055 0.06051 -1.05962 D58 1.10427 0.00079 0.00000 0.06173 0.06219 1.16646 D59 1.10600 0.00069 0.00000 0.06092 0.06131 1.16731 D60 3.04702 0.00063 0.00000 0.06241 0.06210 3.10912 D61 -1.01176 0.00023 0.00000 0.06359 0.06378 -0.94798 D62 -1.17920 -0.00448 0.00000 0.00167 0.00091 -1.17829 D63 -3.10285 -0.00242 0.00000 -0.01155 -0.01120 -3.11405 D64 0.38451 -0.00090 0.00000 0.06305 0.06330 0.44781 D65 1.80574 0.00086 0.00000 0.10292 0.10208 1.90782 D66 -0.11791 0.00292 0.00000 0.08970 0.08997 -0.02795 D67 -2.91374 0.00444 0.00000 0.16430 0.16447 -2.74927 D68 0.12812 -0.00359 0.00000 -0.09130 -0.09173 0.03639 D69 -3.13611 0.00069 0.00000 -0.01254 -0.01269 3.13438 D70 0.09327 0.00012 0.00000 -0.06906 -0.06872 0.02455 D71 -1.77152 -0.00198 0.00000 -0.06374 -0.06370 -1.83522 D72 1.93124 -0.00070 0.00000 -0.09155 -0.09169 1.83955 D73 1.92493 0.00085 0.00000 -0.05702 -0.05661 1.86832 D74 0.06014 -0.00125 0.00000 -0.05171 -0.05159 0.00855 D75 -2.52029 0.00003 0.00000 -0.07951 -0.07958 -2.59986 D76 -1.58753 -0.00052 0.00000 -0.13551 -0.13471 -1.72225 D77 2.83086 -0.00263 0.00000 -0.13019 -0.12969 2.70117 D78 0.25044 -0.00134 0.00000 -0.15800 -0.15768 0.09275 D79 1.11981 0.00180 0.00000 0.05206 0.05290 1.17271 D80 -1.95603 -0.00071 0.00000 0.00788 0.00898 -1.94705 D81 3.09279 0.00162 0.00000 0.04087 0.04053 3.13331 D82 0.01695 -0.00089 0.00000 -0.00331 -0.00340 0.01355 D83 -0.57029 0.00035 0.00000 0.06363 0.06366 -0.50663 D84 2.63706 -0.00217 0.00000 0.01945 0.01974 2.65680 D85 -0.09078 0.00282 0.00000 0.05945 0.05972 -0.03106 D86 3.10313 0.00078 0.00000 0.02400 0.02467 3.12781 Item Value Threshold Converged? Maximum Force 0.016377 0.000450 NO RMS Force 0.002963 0.000300 NO Maximum Displacement 0.336063 0.001800 NO RMS Displacement 0.071726 0.001200 NO Predicted change in Energy=-4.348843D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.312940 -0.695960 -0.672902 2 6 0 -1.366651 -1.353518 0.119775 3 6 0 -1.003384 -0.771176 1.444889 4 6 0 -0.960044 0.750620 1.447099 5 6 0 -1.399564 1.357142 0.159201 6 6 0 -2.326405 0.701328 -0.650825 7 1 0 -2.897996 -1.246414 -1.423721 8 1 0 -1.211086 -2.440577 0.017607 9 1 0 -1.784342 -1.117537 2.179795 10 1 0 -1.637629 1.138090 2.259121 11 1 0 -1.224900 2.440012 0.050715 12 1 0 -2.925697 1.262350 -1.383149 13 1 0 0.072936 1.108655 1.710579 14 1 0 -0.023443 -1.186747 1.805067 15 6 0 1.409944 1.154199 -0.268856 16 6 0 0.275999 0.699048 -1.112746 17 6 0 0.276737 -0.712250 -1.087972 18 6 0 1.411046 -1.126751 -0.213617 19 1 0 -0.128252 1.333059 -1.904233 20 1 0 -0.056826 -1.363405 -1.900805 21 8 0 1.850462 2.240098 0.073097 22 8 0 1.862501 -2.197700 0.158948 23 8 0 2.054402 0.025039 0.281234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398636 0.000000 3 C 2.491111 1.492318 0.000000 4 C 2.901263 2.520817 1.522415 0.000000 5 C 2.396222 2.711147 2.517874 1.489875 0.000000 6 C 1.397527 2.395275 2.882823 2.504128 1.394729 7 H 1.099554 2.176894 3.470494 3.998176 3.395504 8 H 2.175908 1.102876 2.206168 3.505739 3.805029 9 H 2.931727 2.115145 1.126919 2.169406 3.217902 10 H 3.523712 3.295200 2.170377 1.126337 2.124694 11 H 3.397318 3.796806 3.507780 2.207732 1.102217 12 H 2.171382 3.395905 3.978481 3.483671 2.171845 13 H 3.824921 3.265787 2.182389 1.124570 2.153317 14 H 3.409252 2.161534 1.123705 2.181457 3.327755 15 C 4.176866 3.761537 3.531026 2.953679 2.849167 16 C 2.973569 2.903521 3.215568 2.843108 2.204188 17 C 2.622780 2.137897 2.838586 3.177452 2.940716 18 C 3.776850 2.806809 2.950687 3.450300 3.769383 19 H 3.225827 3.584402 4.050961 3.501790 2.423751 20 H 2.653917 2.408003 3.527092 4.061202 3.667144 21 O 5.148871 4.823492 4.369671 3.464877 3.368930 22 O 4.514588 3.337904 3.449916 4.280033 4.824725 23 O 4.528122 3.691895 3.367211 3.312490 3.703953 6 7 8 9 10 6 C 0.000000 7 H 2.172046 0.000000 8 H 3.400339 2.519745 0.000000 9 H 3.408006 3.773879 2.598868 0.000000 10 H 3.022079 4.564834 4.244194 2.261784 0.000000 11 H 2.174510 4.308474 4.880721 4.183552 2.596614 12 H 1.100089 2.509245 4.314357 4.434086 3.865319 13 H 3.391014 4.919006 4.136655 2.936933 1.796607 14 H 3.860034 4.323388 2.485477 1.801659 2.866466 15 C 3.783027 5.065077 4.458057 4.621703 3.959625 16 C 2.643082 3.735742 3.653267 4.287868 3.901823 17 C 2.994269 3.236818 2.534371 3.884663 4.276867 18 C 4.183486 4.477333 2.941968 3.992369 4.531927 19 H 2.608063 3.815240 4.371079 5.042553 4.432804 20 H 3.313088 2.883321 2.484536 4.438024 5.105037 21 O 4.509777 6.078165 5.593288 5.378075 4.261445 22 O 5.158200 5.106086 3.086406 4.306976 5.271540 23 O 4.529632 5.389778 4.100265 4.432377 4.333822 11 12 13 14 15 11 H 0.000000 12 H 2.517054 0.000000 13 H 2.492396 4.311215 0.000000 14 H 4.204120 4.958414 2.299367 0.000000 15 C 2.949210 4.477849 2.389106 3.440317 0.000000 16 C 2.576295 3.262098 2.860101 3.487050 1.484973 17 C 3.672639 3.773825 3.345014 2.947021 2.332111 18 C 4.442958 5.087529 3.238844 2.477185 2.281619 19 H 2.499960 2.846441 3.627354 4.485456 2.252220 20 H 4.431569 3.923388 4.378357 3.710230 3.339611 21 O 3.081934 5.088058 2.668541 4.272530 1.220723 22 O 5.572444 6.105477 4.067197 2.699726 3.409260 23 O 4.079099 5.394672 2.672725 2.847443 1.411711 16 17 18 19 20 16 C 0.000000 17 C 1.411515 0.000000 18 C 2.330301 1.490961 0.000000 19 H 1.091715 2.239104 3.358316 0.000000 20 H 2.232828 1.093601 2.248835 2.697412 0.000000 21 O 2.501998 3.541335 3.407487 2.940725 4.529820 22 O 3.539116 2.505199 1.220470 4.548195 2.936401 23 O 2.358004 2.361866 1.409044 3.354275 3.338616 21 22 23 21 O 0.000000 22 O 4.438645 0.000000 23 O 2.234144 2.234357 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.305006 -0.660808 -0.686025 2 6 0 -1.365067 -1.344330 0.092110 3 6 0 -0.992151 -0.791233 1.427037 4 6 0 -0.930551 0.729629 1.457543 5 6 0 -1.365377 1.365321 0.182179 6 6 0 -2.301661 0.735884 -0.637851 7 1 0 -2.898147 -1.190103 -1.445663 8 1 0 -1.222762 -2.431073 -0.030673 9 1 0 -1.775714 -1.141901 2.157111 10 1 0 -1.601790 1.109934 2.278179 11 1 0 -1.177955 2.447862 0.093523 12 1 0 -2.895665 1.317617 -1.358227 13 1 0 0.107182 1.070302 1.725329 14 1 0 -0.016536 -1.225148 1.777189 15 6 0 1.440619 1.136832 -0.255920 16 6 0 0.299584 0.711118 -1.105598 17 6 0 0.283441 -0.700304 -1.107163 18 6 0 1.414468 -1.144603 -0.243252 19 1 0 -0.098637 1.364596 -1.884204 20 1 0 -0.059560 -1.332123 -1.931250 21 8 0 1.894826 2.210807 0.105241 22 8 0 1.853798 -2.227647 0.108247 23 8 0 2.072599 -0.010034 0.271552 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2169821 0.8835763 0.6777415 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6551027568 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\Regioselectivity\Exo\guess3 frozen\distance2\KK_exo_distance2_frozen2_DER.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999459 0.023211 0.003516 -0.023023 Ang= 3.77 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.499423664882E-01 A.U. after 15 cycles NFock= 14 Conv=0.77D-08 -V/T= 0.9989 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 0.002923110 0.000282212 0.000531500 2 6 -0.002941536 0.000729289 0.000926548 3 6 -0.000586087 -0.000029078 -0.000725581 4 6 -0.000948987 0.000145213 -0.000648788 5 6 0.000888917 -0.001920220 -0.001179739 6 6 0.001950014 0.000285521 0.000932906 7 1 -0.000482274 0.000015638 0.000729287 8 1 0.000233832 0.000397765 -0.000353820 9 1 0.000432897 0.000010377 0.000058562 10 1 -0.000353991 -0.000050454 -0.000592678 11 1 -0.000919792 -0.000034952 0.000527841 12 1 -0.000388740 -0.000154162 0.000741937 13 1 -0.000135971 -0.000186227 0.000074162 14 1 0.000167370 0.000238185 -0.001061040 15 6 -0.003052185 -0.000877048 0.004227347 16 6 -0.000834723 -0.000888366 -0.000223811 17 6 0.001628803 0.001378503 -0.000786182 18 6 -0.001399139 0.000993086 0.001646763 19 1 0.001364767 -0.000349545 -0.000763982 20 1 -0.000246318 -0.000006330 0.000291282 21 8 0.001204534 -0.000071174 -0.001645084 22 8 0.000388550 0.000109483 -0.000650809 23 8 0.001106948 -0.000017716 -0.002056622 ------------------------------------------------------------------- Cartesian Forces: Max 0.004227347 RMS 0.001141551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002596497 RMS 0.000497253 Search for a saddle point. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06299 0.00032 0.00437 0.00823 0.01060 Eigenvalues --- 0.01287 0.01830 0.02050 0.02066 0.02268 Eigenvalues --- 0.02418 0.02870 0.03021 0.03623 0.03737 Eigenvalues --- 0.04168 0.04950 0.05102 0.05296 0.05477 Eigenvalues --- 0.07040 0.07161 0.07335 0.07568 0.08228 Eigenvalues --- 0.08678 0.08698 0.09040 0.09773 0.10326 Eigenvalues --- 0.11813 0.12900 0.12948 0.14792 0.15686 Eigenvalues --- 0.15718 0.20053 0.22179 0.24967 0.25000 Eigenvalues --- 0.27365 0.29403 0.29714 0.31174 0.31182 Eigenvalues --- 0.31190 0.31236 0.31622 0.32910 0.33354 Eigenvalues --- 0.33374 0.33531 0.33914 0.33916 0.33927 Eigenvalues --- 0.34017 0.34539 0.41151 0.43385 0.46565 Eigenvalues --- 0.55212 0.94865 0.94960 Eigenvectors required to have negative eigenvalues: R15 R6 D75 D77 D84 1 0.55927 0.54460 -0.15928 0.15095 0.14307 R20 D67 D83 D48 D64 1 -0.13799 -0.13492 0.12600 0.12559 -0.12326 RFO step: Lambda0=2.182912796D-06 Lambda=-1.07889197D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02256416 RMS(Int)= 0.00097329 Iteration 2 RMS(Cart)= 0.00086948 RMS(Int)= 0.00036883 Iteration 3 RMS(Cart)= 0.00000174 RMS(Int)= 0.00036883 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00036883 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64304 -0.00260 0.00000 -0.01108 -0.01114 2.63190 R2 2.64094 -0.00081 0.00000 -0.00573 -0.00575 2.63519 R3 2.07786 -0.00025 0.00000 -0.00044 -0.00044 2.07742 R4 2.82007 -0.00183 0.00000 -0.01043 -0.01041 2.80966 R5 2.08413 -0.00033 0.00000 -0.00265 -0.00265 2.08149 R6 4.04004 0.00020 0.00000 0.08037 0.08030 4.12034 R7 2.87695 -0.00088 0.00000 -0.00170 -0.00162 2.87533 R8 2.12957 -0.00026 0.00000 -0.00079 -0.00079 2.12878 R9 2.12349 -0.00028 0.00000 -0.00135 -0.00135 2.12214 R10 2.81546 -0.00171 0.00000 -0.00215 -0.00212 2.81334 R11 2.12847 -0.00023 0.00000 -0.00106 -0.00106 2.12741 R12 2.12513 -0.00017 0.00000 -0.00083 -0.00083 2.12430 R13 2.63566 -0.00247 0.00000 -0.00464 -0.00460 2.63105 R14 2.08289 -0.00023 0.00000 -0.00002 -0.00002 2.08287 R15 4.16531 -0.00016 0.00000 -0.07672 -0.07669 4.08862 R16 2.07887 -0.00036 0.00000 -0.00134 -0.00134 2.07753 R17 2.80619 -0.00023 0.00000 0.00426 0.00467 2.81086 R18 2.30683 -0.00009 0.00000 -0.00005 -0.00005 2.30679 R19 2.66775 -0.00073 0.00000 -0.00426 -0.00408 2.66366 R20 2.66738 -0.00174 0.00000 -0.00660 -0.00658 2.66079 R21 2.06304 -0.00015 0.00000 0.00098 0.00098 2.06402 R22 2.81751 -0.00043 0.00000 -0.00762 -0.00799 2.80952 R23 2.06661 -0.00014 0.00000 -0.00333 -0.00333 2.06327 R24 2.30635 -0.00015 0.00000 0.00017 0.00017 2.30653 R25 2.66271 -0.00065 0.00000 0.00078 0.00048 2.66319 A1 2.05740 0.00024 0.00000 0.00453 0.00450 2.06190 A2 2.10788 -0.00005 0.00000 -0.00172 -0.00192 2.10596 A3 2.10156 -0.00012 0.00000 0.00249 0.00229 2.10385 A4 2.07657 -0.00016 0.00000 0.00657 0.00618 2.08275 A5 2.10172 0.00017 0.00000 0.00205 0.00174 2.10346 A6 1.62972 0.00011 0.00000 -0.01096 -0.01088 1.61884 A7 2.01812 0.00009 0.00000 0.00963 0.00932 2.02744 A8 1.76956 -0.00024 0.00000 -0.02189 -0.02184 1.74772 A9 1.70610 -0.00010 0.00000 -0.00910 -0.00901 1.69709 A10 1.98044 0.00003 0.00000 -0.00131 -0.00128 1.97916 A11 1.86548 0.00001 0.00000 0.00309 0.00304 1.86852 A12 1.93112 -0.00026 0.00000 -0.00686 -0.00684 1.92429 A13 1.90288 -0.00006 0.00000 0.00179 0.00182 1.90470 A14 1.92238 0.00011 0.00000 -0.00058 -0.00067 1.92171 A15 1.85631 0.00018 0.00000 0.00455 0.00457 1.86087 A16 1.97934 0.00001 0.00000 0.00179 0.00185 1.98120 A17 1.90476 -0.00003 0.00000 0.00366 0.00363 1.90839 A18 1.92275 0.00004 0.00000 -0.00532 -0.00532 1.91743 A19 1.88146 -0.00007 0.00000 -0.00277 -0.00275 1.87871 A20 1.92186 -0.00010 0.00000 -0.00038 -0.00045 1.92142 A21 1.84850 0.00015 0.00000 0.00327 0.00328 1.85178 A22 2.10210 -0.00030 0.00000 -0.01027 -0.01089 2.09121 A23 2.02448 0.00001 0.00000 -0.00451 -0.00527 2.01921 A24 1.72443 -0.00002 0.00000 0.01768 0.01774 1.74217 A25 2.10610 0.00011 0.00000 -0.00643 -0.00734 2.09875 A26 1.60043 0.00024 0.00000 0.01996 0.02020 1.62063 A27 1.68712 0.00030 0.00000 0.02505 0.02510 1.71222 A28 2.06338 0.00019 0.00000 -0.00240 -0.00221 2.06117 A29 2.09974 -0.00010 0.00000 0.00428 0.00418 2.10392 A30 2.10463 -0.00002 0.00000 -0.00053 -0.00064 2.10399 A31 2.35662 -0.00001 0.00000 -0.00073 -0.00344 2.35318 A32 1.90168 0.00015 0.00000 0.00321 0.00223 1.90391 A33 2.02375 -0.00007 0.00000 0.00295 0.00021 2.02396 A34 1.73253 -0.00005 0.00000 -0.00558 -0.00561 1.72692 A35 1.86376 -0.00016 0.00000 0.00883 0.00865 1.87241 A36 1.53428 0.00060 0.00000 0.03810 0.03831 1.57258 A37 1.87139 0.00006 0.00000 -0.00449 -0.00418 1.86720 A38 2.11386 -0.00002 0.00000 -0.00645 -0.00706 2.10680 A39 2.20629 -0.00023 0.00000 -0.00960 -0.01041 2.19588 A40 1.88538 0.00004 0.00000 -0.00929 -0.00937 1.87601 A41 1.74176 0.00009 0.00000 -0.00029 -0.00035 1.74141 A42 1.57762 -0.00005 0.00000 -0.02432 -0.02412 1.55350 A43 1.86362 0.00001 0.00000 0.00325 0.00329 1.86691 A44 2.19214 -0.00007 0.00000 0.01079 0.01038 2.20252 A45 2.09716 0.00002 0.00000 0.00526 0.00493 2.10209 A46 2.35235 -0.00013 0.00000 0.00082 0.00055 2.35291 A47 1.90294 0.00024 0.00000 0.00250 0.00223 1.90517 A48 2.02771 -0.00010 0.00000 -0.00257 -0.00283 2.02488 A49 1.88445 -0.00041 0.00000 -0.00502 -0.00427 1.88018 D1 0.62209 -0.00014 0.00000 -0.02261 -0.02263 0.59946 D2 -2.97379 0.00013 0.00000 0.02490 0.02483 -2.94897 D3 -1.21047 0.00010 0.00000 0.00791 0.00794 -1.20253 D4 -2.71198 0.00027 0.00000 0.00856 0.00854 -2.70345 D5 -0.02468 0.00054 0.00000 0.05607 0.05599 0.03132 D6 1.73864 0.00051 0.00000 0.03907 0.03911 1.77775 D7 -0.00149 0.00014 0.00000 0.02833 0.02835 0.02686 D8 2.95336 0.00049 0.00000 0.03636 0.03641 2.98977 D9 -2.95133 -0.00028 0.00000 -0.00223 -0.00229 -2.95362 D10 0.00352 0.00008 0.00000 0.00580 0.00576 0.00928 D11 -0.64164 0.00027 0.00000 0.02257 0.02259 -0.61905 D12 1.45648 0.00023 0.00000 0.02611 0.02615 1.48263 D13 -2.81264 0.00031 0.00000 0.02971 0.02974 -2.78290 D14 2.93308 -0.00001 0.00000 -0.02083 -0.02096 2.91211 D15 -1.25199 -0.00006 0.00000 -0.01730 -0.01740 -1.26939 D16 0.76207 0.00003 0.00000 -0.01369 -0.01381 0.74826 D17 1.11037 0.00021 0.00000 -0.00151 -0.00155 1.10882 D18 -3.07469 0.00016 0.00000 0.00203 0.00202 -3.07268 D19 -1.06063 0.00025 0.00000 0.00563 0.00560 -1.05503 D20 1.01780 -0.00033 0.00000 -0.01550 -0.01539 1.00241 D21 2.96140 -0.00026 0.00000 -0.01496 -0.01484 2.94655 D22 -1.21462 -0.00024 0.00000 -0.01460 -0.01462 -1.22924 D23 -1.08464 -0.00015 0.00000 -0.01529 -0.01523 -1.09988 D24 0.85895 -0.00008 0.00000 -0.01475 -0.01469 0.84427 D25 2.96612 -0.00006 0.00000 -0.01439 -0.01446 2.95165 D26 3.13536 -0.00014 0.00000 -0.01694 -0.01693 3.11843 D27 -1.20423 -0.00008 0.00000 -0.01640 -0.01639 -1.22062 D28 0.90293 -0.00006 0.00000 -0.01604 -0.01616 0.88677 D29 0.08455 -0.00022 0.00000 -0.02443 -0.02451 0.06005 D30 2.18217 -0.00032 0.00000 -0.02420 -0.02423 2.15794 D31 -2.07846 -0.00013 0.00000 -0.02115 -0.02119 -2.09965 D32 -1.99223 -0.00021 0.00000 -0.02872 -0.02879 -2.02102 D33 0.10538 -0.00031 0.00000 -0.02850 -0.02851 0.07688 D34 2.12794 -0.00012 0.00000 -0.02545 -0.02547 2.10247 D35 2.26028 -0.00046 0.00000 -0.03492 -0.03498 2.22530 D36 -1.92529 -0.00056 0.00000 -0.03470 -0.03470 -1.95999 D37 0.09727 -0.00037 0.00000 -0.03165 -0.03167 0.06560 D38 0.50855 0.00014 0.00000 0.02762 0.02756 0.53611 D39 -2.96682 -0.00040 0.00000 -0.04126 -0.04121 -3.00803 D40 -1.18836 -0.00006 0.00000 -0.00443 -0.00443 -1.19279 D41 -1.60224 0.00021 0.00000 0.02380 0.02373 -1.57851 D42 1.20557 -0.00033 0.00000 -0.04508 -0.04504 1.16053 D43 2.98403 0.00001 0.00000 -0.00825 -0.00827 2.97577 D44 2.67204 0.00012 0.00000 0.02166 0.02159 2.69364 D45 -0.80333 -0.00042 0.00000 -0.04722 -0.04718 -0.85050 D46 0.97514 -0.00008 0.00000 -0.01039 -0.01041 0.96473 D47 -0.57905 -0.00014 0.00000 -0.02924 -0.02912 -0.60816 D48 2.74984 -0.00049 0.00000 -0.03783 -0.03771 2.71213 D49 2.91198 0.00044 0.00000 0.04256 0.04246 2.95443 D50 -0.04232 0.00009 0.00000 0.03396 0.03386 -0.00846 D51 1.18800 -0.00007 0.00000 0.00199 0.00197 1.18997 D52 -1.76630 -0.00042 0.00000 -0.00660 -0.00663 -1.77293 D53 -0.88670 -0.00001 0.00000 -0.00907 -0.00932 -0.89602 D54 1.05512 -0.00002 0.00000 -0.01352 -0.01355 1.04157 D55 -3.00198 -0.00008 0.00000 -0.00863 -0.00850 -3.01048 D56 -3.00144 0.00025 0.00000 -0.00483 -0.00509 -3.00653 D57 -1.05962 0.00024 0.00000 -0.00928 -0.00932 -1.06894 D58 1.16646 0.00018 0.00000 -0.00440 -0.00426 1.16220 D59 1.16731 0.00007 0.00000 -0.00404 -0.00430 1.16300 D60 3.10912 0.00007 0.00000 -0.00849 -0.00852 3.10060 D61 -0.94798 0.00000 0.00000 -0.00361 -0.00347 -0.95145 D62 -1.17829 -0.00127 0.00000 -0.14316 -0.14310 -1.32139 D63 -3.11405 -0.00108 0.00000 -0.14924 -0.14908 3.02005 D64 0.44781 -0.00059 0.00000 -0.10273 -0.10265 0.34516 D65 1.90782 0.00045 0.00000 -0.01172 -0.01180 1.89602 D66 -0.02795 0.00064 0.00000 -0.01779 -0.01778 -0.04573 D67 -2.74927 0.00113 0.00000 0.02872 0.02865 -2.72062 D68 0.03639 -0.00087 0.00000 0.01477 0.01475 0.05115 D69 3.13438 0.00048 0.00000 0.11795 0.11814 -3.03066 D70 0.02455 0.00006 0.00000 0.01491 0.01482 0.03937 D71 -1.83522 -0.00007 0.00000 0.01766 0.01767 -1.81755 D72 1.83955 -0.00001 0.00000 -0.01957 -0.01978 1.81977 D73 1.86832 -0.00004 0.00000 0.01044 0.01034 1.87866 D74 0.00855 -0.00017 0.00000 0.01320 0.01319 0.02174 D75 -2.59986 -0.00011 0.00000 -0.02403 -0.02426 -2.62412 D76 -1.72225 -0.00050 0.00000 -0.03816 -0.03797 -1.76022 D77 2.70117 -0.00062 0.00000 -0.03541 -0.03512 2.66605 D78 0.09275 -0.00056 0.00000 -0.07264 -0.07257 0.02019 D79 1.17271 0.00041 0.00000 0.05130 0.05138 1.22409 D80 -1.94705 -0.00044 0.00000 0.00467 0.00474 -1.94231 D81 3.13331 0.00049 0.00000 0.04207 0.04204 -3.10783 D82 0.01355 -0.00035 0.00000 -0.00456 -0.00459 0.00896 D83 -0.50663 0.00040 0.00000 0.07894 0.07894 -0.42769 D84 2.65680 -0.00045 0.00000 0.03231 0.03230 2.68910 D85 -0.03106 0.00076 0.00000 -0.00651 -0.00651 -0.03757 D86 3.12781 0.00009 0.00000 -0.04343 -0.04336 3.08445 Item Value Threshold Converged? Maximum Force 0.002596 0.000450 NO RMS Force 0.000497 0.000300 NO Maximum Displacement 0.149515 0.001800 NO RMS Displacement 0.022554 0.001200 NO Predicted change in Energy=-6.163546D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.319658 -0.694092 -0.671823 2 6 0 -1.396783 -1.363716 0.127951 3 6 0 -1.017975 -0.784746 1.443970 4 6 0 -0.962255 0.735790 1.441625 5 6 0 -1.376204 1.343343 0.147053 6 6 0 -2.320133 0.700208 -0.649095 7 1 0 -2.921308 -1.240951 -1.411737 8 1 0 -1.235923 -2.446922 0.009482 9 1 0 -1.791113 -1.124706 2.189419 10 1 0 -1.647450 1.135257 2.240566 11 1 0 -1.225406 2.431719 0.060091 12 1 0 -2.928929 1.270481 -1.365190 13 1 0 0.071730 1.080489 1.716804 14 1 0 -0.034934 -1.206534 1.785773 15 6 0 1.399610 1.169253 -0.251750 16 6 0 0.270966 0.706403 -1.102879 17 6 0 0.291188 -0.701342 -1.082884 18 6 0 1.412964 -1.106542 -0.195297 19 1 0 -0.104527 1.328694 -1.918190 20 1 0 -0.047704 -1.362476 -1.882985 21 8 0 1.903802 2.253464 -0.006023 22 8 0 1.893935 -2.173700 0.150556 23 8 0 2.040974 0.048229 0.312866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392743 0.000000 3 C 2.485794 1.486811 0.000000 4 C 2.890288 2.514454 1.521558 0.000000 5 C 2.389938 2.707204 2.517753 1.488754 0.000000 6 C 1.394485 2.390848 2.877780 2.493232 1.392292 7 H 1.099323 2.170228 3.462060 3.985859 3.390539 8 H 2.170500 1.101475 2.206374 3.500798 3.795354 9 H 2.941342 2.112409 1.126503 2.169711 3.230275 10 H 3.504339 3.281896 2.171915 1.125777 2.121243 11 H 3.391721 3.799907 3.507676 2.203193 1.102209 12 H 2.170603 3.393514 3.970778 3.468705 2.168674 13 H 3.817513 3.264218 2.177383 1.124129 2.151678 14 H 3.394456 2.151211 1.122989 2.179675 3.314555 15 C 4.181084 3.792086 3.540945 2.938336 2.809714 16 C 2.976327 2.929457 3.220455 2.827756 2.163606 17 C 2.643017 2.180392 2.847079 3.163798 2.910958 18 C 3.785453 2.839948 2.949613 3.422773 3.728083 19 H 3.248368 3.620178 4.074940 3.517896 2.425409 20 H 2.659967 2.421545 3.513378 4.036355 3.634202 21 O 5.193167 4.898551 4.457576 3.551522 3.407373 22 O 4.540915 3.389013 3.475822 4.276659 4.802438 23 O 4.531640 3.721015 3.366068 3.281193 3.658131 6 7 8 9 10 6 C 0.000000 7 H 2.170515 0.000000 8 H 3.393179 2.512917 0.000000 9 H 3.415748 3.776133 2.609333 0.000000 10 H 2.998651 4.539647 4.240177 2.265102 0.000000 11 H 2.167833 4.304749 4.878915 4.183565 2.571655 12 H 1.099380 2.511876 4.309882 4.434726 3.829093 13 H 3.385719 4.912752 4.131287 2.925138 1.798029 14 H 3.845306 4.307715 2.477125 1.803827 2.879415 15 C 3.770196 5.081829 4.482298 4.626258 3.936670 16 C 2.630542 3.752092 3.667631 4.294689 3.878513 17 C 2.995248 3.274058 2.563666 3.901690 4.263419 18 C 4.172085 4.503744 2.975761 3.994160 4.508352 19 H 2.629545 3.846275 4.387625 5.073086 4.439965 20 H 3.307731 2.914522 2.483811 4.436269 5.079521 21 O 4.546183 6.121165 5.652588 5.466663 4.348442 22 O 5.163057 5.147557 3.144927 4.340154 5.278139 23 O 4.513281 5.409296 4.129876 4.425169 4.301411 11 12 13 14 15 11 H 0.000000 12 H 2.506370 0.000000 13 H 2.500616 4.305663 0.000000 14 H 4.199057 4.943620 2.290547 0.000000 15 C 2.929467 4.470598 2.376204 3.442931 0.000000 16 C 2.562878 3.259804 2.851359 3.478104 1.487444 17 C 3.663676 3.786415 3.325858 2.931001 2.327769 18 C 4.421031 5.086347 3.199710 2.455819 2.276535 19 H 2.527179 2.878618 3.647719 4.489050 2.250528 20 H 4.422493 3.937262 4.352105 3.672093 3.341452 21 O 3.134979 5.115553 2.774976 4.352105 1.220699 22 O 5.563124 6.117180 4.045158 2.707375 3.403166 23 O 4.051439 5.386066 2.629548 2.837830 1.409550 16 17 18 19 20 16 C 0.000000 17 C 1.408031 0.000000 18 C 2.326937 1.486735 0.000000 19 H 1.092234 2.230554 3.346867 0.000000 20 H 2.233915 1.091837 2.246630 2.692000 0.000000 21 O 2.502528 3.534266 3.400940 2.923178 4.517343 22 O 3.535551 2.501602 1.220562 4.532144 2.926318 23 O 2.360181 2.360451 1.409299 3.349683 3.342818 21 22 23 21 O 0.000000 22 O 4.429943 0.000000 23 O 2.232391 2.232696 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.331514 -0.577783 -0.707196 2 6 0 -1.440378 -1.317728 0.066167 3 6 0 -1.041951 -0.809215 1.405300 4 6 0 -0.922200 0.706449 1.464979 5 6 0 -1.305811 1.383032 0.195543 6 6 0 -2.273312 0.813217 -0.627699 7 1 0 -2.953175 -1.068232 -1.469764 8 1 0 -1.324908 -2.401056 -0.096056 9 1 0 -1.831237 -1.146216 2.135004 10 1 0 -1.592644 1.101716 2.278393 11 1 0 -1.108992 2.466700 0.153232 12 1 0 -2.855119 1.437316 -1.320980 13 1 0 0.124458 0.995700 1.755679 14 1 0 -0.078714 -1.285688 1.731266 15 6 0 1.461531 1.108189 -0.205425 16 6 0 0.317262 0.728385 -1.076567 17 6 0 0.278078 -0.678607 -1.113891 18 6 0 1.378784 -1.166552 -0.241689 19 1 0 -0.028924 1.398588 -1.866476 20 1 0 -0.085672 -1.291787 -1.940815 21 8 0 2.010130 2.159257 0.085090 22 8 0 1.813190 -2.266241 0.061209 23 8 0 2.053179 -0.060936 0.314124 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2235937 0.8774637 0.6741568 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5615542486 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\Regioselectivity\Exo\guess3 frozen\distance2\KK_exo_distance2_frozen2_DER.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999857 -0.008944 0.001830 0.014221 Ang= -1.94 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.499827119214E-01 A.U. after 15 cycles NFock= 14 Conv=0.71D-08 -V/T= 0.9989 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 -0.001378913 -0.003322099 -0.000741262 2 6 -0.000585645 -0.001350762 -0.001201294 3 6 0.000457416 0.000361964 0.001290214 4 6 0.001354450 0.000133140 0.001097173 5 6 -0.001018476 0.002540688 0.002028135 6 6 -0.000754459 0.002260678 -0.002127525 7 1 -0.000189557 0.000108674 -0.000318327 8 1 0.000098760 -0.000457240 0.000125878 9 1 0.000404022 -0.000112757 0.000368204 10 1 -0.000411089 -0.000220708 -0.000185797 11 1 0.000585299 0.000241292 -0.000287761 12 1 -0.000341547 -0.000120231 -0.000310534 13 1 0.000013142 0.000170568 0.000627827 14 1 0.000556165 -0.000013734 0.000239399 15 6 0.004480537 0.001368240 -0.003650732 16 6 -0.000860000 0.000470446 0.000088821 17 6 -0.000790714 -0.000690321 0.000446717 18 6 0.001404179 -0.001567796 -0.000009570 19 1 0.000349265 0.000570213 -0.000194666 20 1 -0.000318602 -0.000202300 -0.000298122 21 8 -0.002209073 0.000165423 0.002077703 22 8 -0.000490000 -0.000369164 0.000740676 23 8 -0.000355159 0.000035787 0.000194842 ------------------------------------------------------------------- Cartesian Forces: Max 0.004480537 RMS 0.001200396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003222035 RMS 0.000609361 Search for a saddle point. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 7 8 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06420 0.00175 0.00610 0.00855 0.01093 Eigenvalues --- 0.01418 0.01858 0.02061 0.02281 0.02330 Eigenvalues --- 0.02451 0.02910 0.02971 0.03651 0.03764 Eigenvalues --- 0.04172 0.04963 0.05103 0.05313 0.05468 Eigenvalues --- 0.07066 0.07100 0.07351 0.07487 0.08242 Eigenvalues --- 0.08661 0.08692 0.09086 0.09765 0.10345 Eigenvalues --- 0.11788 0.12869 0.12906 0.14818 0.15720 Eigenvalues --- 0.15758 0.20058 0.22174 0.24940 0.24998 Eigenvalues --- 0.27344 0.29438 0.29710 0.31174 0.31185 Eigenvalues --- 0.31191 0.31236 0.31611 0.32919 0.33354 Eigenvalues --- 0.33375 0.33529 0.33914 0.33917 0.33927 Eigenvalues --- 0.34017 0.34537 0.41154 0.43374 0.46567 Eigenvalues --- 0.56090 0.94867 0.94968 Eigenvectors required to have negative eigenvalues: R15 R6 D75 D77 D84 1 0.55625 0.54286 -0.15899 0.15596 0.14513 D67 D64 R20 D83 D48 1 -0.14417 -0.14071 -0.13787 0.13494 0.12399 RFO step: Lambda0=6.912880657D-06 Lambda=-7.78998508D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03332905 RMS(Int)= 0.00068055 Iteration 2 RMS(Cart)= 0.00081160 RMS(Int)= 0.00010315 Iteration 3 RMS(Cart)= 0.00000084 RMS(Int)= 0.00010315 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63190 0.00152 0.00000 0.00497 0.00494 2.63685 R2 2.63519 0.00322 0.00000 0.00355 0.00358 2.63877 R3 2.07742 0.00026 0.00000 0.00067 0.00067 2.07809 R4 2.80966 0.00266 0.00000 0.00471 0.00473 2.81439 R5 2.08149 0.00045 0.00000 0.00140 0.00140 2.08288 R6 4.12034 0.00031 0.00000 -0.01854 -0.01858 4.10177 R7 2.87533 0.00101 0.00000 0.00238 0.00243 2.87776 R8 2.12878 0.00000 0.00000 0.00006 0.00006 2.12885 R9 2.12214 0.00056 0.00000 0.00200 0.00200 2.12414 R10 2.81334 0.00185 0.00000 0.00093 0.00095 2.81429 R11 2.12741 0.00004 0.00000 0.00107 0.00107 2.12848 R12 2.12430 0.00022 0.00000 0.00040 0.00040 2.12469 R13 2.63105 0.00278 0.00000 0.00454 0.00459 2.63564 R14 2.08287 0.00034 0.00000 0.00018 0.00018 2.08305 R15 4.08862 0.00136 0.00000 0.01769 0.01768 4.10630 R16 2.07753 0.00033 0.00000 0.00076 0.00076 2.07829 R17 2.81086 0.00087 0.00000 0.00004 0.00005 2.81091 R18 2.30679 -0.00035 0.00000 0.00003 0.00003 2.30681 R19 2.66366 0.00082 0.00000 0.00059 0.00062 2.66429 R20 2.66079 0.00227 0.00000 0.00457 0.00447 2.66526 R21 2.06402 0.00035 0.00000 0.00042 0.00042 2.06444 R22 2.80952 0.00128 0.00000 0.00240 0.00238 2.81190 R23 2.06327 0.00044 0.00000 0.00132 0.00132 2.06459 R24 2.30653 0.00034 0.00000 0.00012 0.00012 2.30665 R25 2.66319 0.00086 0.00000 0.00079 0.00081 2.66400 A1 2.06190 -0.00040 0.00000 -0.00071 -0.00088 2.06101 A2 2.10596 0.00045 0.00000 -0.00048 -0.00044 2.10553 A3 2.10385 -0.00006 0.00000 -0.00066 -0.00061 2.10324 A4 2.08275 0.00031 0.00000 0.00508 0.00498 2.08773 A5 2.10346 -0.00024 0.00000 -0.00045 -0.00041 2.10305 A6 1.61884 0.00021 0.00000 -0.00196 -0.00197 1.61687 A7 2.02744 -0.00001 0.00000 -0.00380 -0.00372 2.02372 A8 1.74772 -0.00048 0.00000 -0.00117 -0.00127 1.74645 A9 1.69709 0.00009 0.00000 0.00118 0.00126 1.69836 A10 1.97916 0.00027 0.00000 0.00242 0.00210 1.98126 A11 1.86852 -0.00004 0.00000 0.00282 0.00289 1.87142 A12 1.92429 0.00018 0.00000 0.00002 0.00013 1.92442 A13 1.90470 -0.00008 0.00000 0.00016 0.00026 1.90496 A14 1.92171 -0.00026 0.00000 -0.00076 -0.00069 1.92102 A15 1.86087 -0.00009 0.00000 -0.00504 -0.00509 1.85579 A16 1.98120 0.00012 0.00000 0.00009 -0.00022 1.98098 A17 1.90839 -0.00010 0.00000 -0.00295 -0.00285 1.90554 A18 1.91743 -0.00009 0.00000 0.00336 0.00343 1.92087 A19 1.87871 -0.00005 0.00000 -0.00333 -0.00324 1.87548 A20 1.92142 0.00013 0.00000 0.00135 0.00144 1.92285 A21 1.85178 0.00000 0.00000 0.00137 0.00133 1.85311 A22 2.09121 0.00021 0.00000 0.00041 0.00029 2.09150 A23 2.01921 -0.00001 0.00000 0.00466 0.00464 2.02386 A24 1.74217 -0.00022 0.00000 -0.00169 -0.00181 1.74036 A25 2.09875 -0.00003 0.00000 0.00400 0.00387 2.10262 A26 1.62063 -0.00023 0.00000 -0.00434 -0.00433 1.61630 A27 1.71222 0.00003 0.00000 -0.01641 -0.01630 1.69593 A28 2.06117 -0.00022 0.00000 0.00081 0.00073 2.06190 A29 2.10392 -0.00023 0.00000 -0.00075 -0.00072 2.10320 A30 2.10399 0.00049 0.00000 0.00059 0.00063 2.10462 A31 2.35318 -0.00009 0.00000 0.00149 0.00114 2.35432 A32 1.90391 -0.00043 0.00000 -0.00015 -0.00063 1.90328 A33 2.02396 0.00062 0.00000 0.00183 0.00149 2.02545 A34 1.72692 -0.00001 0.00000 0.00659 0.00676 1.73368 A35 1.87241 -0.00016 0.00000 0.00175 0.00146 1.87387 A36 1.57258 0.00000 0.00000 -0.01184 -0.01175 1.56083 A37 1.86720 0.00007 0.00000 0.00059 0.00049 1.86769 A38 2.10680 -0.00038 0.00000 0.00042 0.00043 2.10723 A39 2.19588 0.00037 0.00000 0.00153 0.00161 2.19749 A40 1.87601 0.00041 0.00000 0.00025 -0.00004 1.87597 A41 1.74141 -0.00019 0.00000 -0.00541 -0.00526 1.73615 A42 1.55350 -0.00036 0.00000 0.01298 0.01312 1.56662 A43 1.86691 -0.00008 0.00000 0.00013 0.00005 1.86696 A44 2.20252 0.00014 0.00000 -0.00602 -0.00597 2.19655 A45 2.10209 0.00002 0.00000 0.00133 0.00131 2.10340 A46 2.35291 0.00016 0.00000 0.00095 0.00094 2.35385 A47 1.90517 -0.00053 0.00000 -0.00160 -0.00180 1.90337 A48 2.02488 0.00038 0.00000 0.00110 0.00109 2.02597 A49 1.88018 0.00096 0.00000 0.00335 0.00324 1.88342 D1 0.59946 -0.00016 0.00000 0.00180 0.00177 0.60123 D2 -2.94897 0.00002 0.00000 0.00327 0.00330 -2.94567 D3 -1.20253 0.00021 0.00000 0.00340 0.00352 -1.19902 D4 -2.70345 -0.00030 0.00000 -0.01119 -0.01125 -2.71470 D5 0.03132 -0.00012 0.00000 -0.00972 -0.00972 0.02160 D6 1.77775 0.00008 0.00000 -0.00959 -0.00950 1.76825 D7 0.02686 -0.00030 0.00000 -0.02498 -0.02498 0.00189 D8 2.98977 -0.00004 0.00000 -0.02084 -0.02087 2.96890 D9 -2.95362 -0.00021 0.00000 -0.01203 -0.01199 -2.96562 D10 0.00928 0.00004 0.00000 -0.00788 -0.00789 0.00139 D11 -0.61905 0.00007 0.00000 0.03466 0.03467 -0.58438 D12 1.48263 0.00011 0.00000 0.03826 0.03828 1.52091 D13 -2.78290 0.00007 0.00000 0.03386 0.03393 -2.74898 D14 2.91211 -0.00004 0.00000 0.03260 0.03257 2.94468 D15 -1.26939 0.00000 0.00000 0.03620 0.03618 -1.23321 D16 0.74826 -0.00004 0.00000 0.03180 0.03182 0.78009 D17 1.10882 0.00011 0.00000 0.03303 0.03292 1.14175 D18 -3.07268 0.00016 0.00000 0.03662 0.03653 -3.03615 D19 -1.05503 0.00012 0.00000 0.03222 0.03218 -1.02285 D20 1.00241 0.00042 0.00000 0.03260 0.03263 1.03504 D21 2.94655 0.00038 0.00000 0.03061 0.03054 2.97710 D22 -1.22924 0.00031 0.00000 0.03399 0.03392 -1.19532 D23 -1.09988 0.00013 0.00000 0.02802 0.02817 -1.07170 D24 0.84427 0.00009 0.00000 0.02604 0.02609 0.87035 D25 2.95165 0.00002 0.00000 0.02941 0.02947 2.98112 D26 3.11843 0.00022 0.00000 0.03195 0.03203 -3.13273 D27 -1.22062 0.00018 0.00000 0.02997 0.02994 -1.19068 D28 0.88677 0.00012 0.00000 0.03334 0.03332 0.92009 D29 0.06005 -0.00016 0.00000 -0.04525 -0.04526 0.01478 D30 2.15794 -0.00023 0.00000 -0.05151 -0.05153 2.10641 D31 -2.09965 -0.00034 0.00000 -0.04965 -0.04962 -2.14927 D32 -2.02102 -0.00023 0.00000 -0.05046 -0.05046 -2.07148 D33 0.07688 -0.00029 0.00000 -0.05673 -0.05672 0.02015 D34 2.10247 -0.00040 0.00000 -0.05486 -0.05482 2.04765 D35 2.22530 0.00007 0.00000 -0.04403 -0.04407 2.18123 D36 -1.95999 0.00001 0.00000 -0.05029 -0.05034 -2.01033 D37 0.06560 -0.00011 0.00000 -0.04843 -0.04843 0.01717 D38 0.53611 -0.00017 0.00000 0.02592 0.02591 0.56202 D39 -3.00803 0.00027 0.00000 0.05034 0.05039 -2.95764 D40 -1.19279 0.00018 0.00000 0.03197 0.03205 -1.16075 D41 -1.57851 -0.00007 0.00000 0.03191 0.03189 -1.54662 D42 1.16053 0.00036 0.00000 0.05634 0.05637 1.21690 D43 2.97577 0.00027 0.00000 0.03797 0.03803 3.01380 D44 2.69364 -0.00011 0.00000 0.03143 0.03136 2.72500 D45 -0.85050 0.00032 0.00000 0.05585 0.05584 -0.79467 D46 0.96473 0.00023 0.00000 0.03748 0.03750 1.00223 D47 -0.60816 0.00044 0.00000 0.01136 0.01140 -0.59677 D48 2.71213 0.00026 0.00000 0.00736 0.00743 2.71955 D49 2.95443 -0.00002 0.00000 -0.01428 -0.01432 2.94011 D50 -0.00846 -0.00020 0.00000 -0.01828 -0.01829 -0.02675 D51 1.18997 0.00009 0.00000 0.00686 0.00675 1.19671 D52 -1.77293 -0.00009 0.00000 0.00286 0.00278 -1.77015 D53 -0.89602 -0.00008 0.00000 0.02536 0.02528 -0.87074 D54 1.04157 -0.00006 0.00000 0.02909 0.02892 1.07050 D55 -3.01048 0.00030 0.00000 0.02648 0.02640 -2.98408 D56 -3.00653 -0.00021 0.00000 0.02621 0.02626 -2.98027 D57 -1.06894 -0.00019 0.00000 0.02995 0.02990 -1.03904 D58 1.16220 0.00017 0.00000 0.02734 0.02738 1.18957 D59 1.16300 -0.00014 0.00000 0.02535 0.02535 1.18836 D60 3.10060 -0.00012 0.00000 0.02909 0.02899 3.12959 D61 -0.95145 0.00024 0.00000 0.02648 0.02647 -0.92498 D62 -1.32139 0.00133 0.00000 0.10075 0.10056 -1.22083 D63 3.02005 0.00148 0.00000 0.09612 0.09618 3.11624 D64 0.34516 0.00124 0.00000 0.09086 0.09088 0.43604 D65 1.89602 -0.00043 0.00000 0.04462 0.04437 1.94039 D66 -0.04573 -0.00027 0.00000 0.03999 0.04000 -0.00573 D67 -2.72062 -0.00052 0.00000 0.03473 0.03470 -2.68593 D68 0.05115 0.00030 0.00000 -0.04082 -0.04092 0.01023 D69 -3.03066 -0.00106 0.00000 -0.08508 -0.08523 -3.11589 D70 0.03937 0.00014 0.00000 -0.03686 -0.03690 0.00247 D71 -1.81755 0.00023 0.00000 -0.03093 -0.03098 -1.84853 D72 1.81977 0.00007 0.00000 -0.02230 -0.02240 1.79738 D73 1.87866 0.00009 0.00000 -0.02853 -0.02852 1.85014 D74 0.02174 0.00018 0.00000 -0.02259 -0.02260 -0.00086 D75 -2.62412 0.00002 0.00000 -0.01396 -0.01401 -2.63814 D76 -1.76022 0.00009 0.00000 -0.02333 -0.02330 -1.78351 D77 2.66605 0.00017 0.00000 -0.01740 -0.01738 2.64867 D78 0.02019 0.00001 0.00000 -0.00877 -0.00879 0.01140 D79 1.22409 -0.00075 0.00000 -0.02394 -0.02374 1.20034 D80 -1.94231 -0.00036 0.00000 0.00010 0.00034 -1.94197 D81 -3.10783 -0.00040 0.00000 -0.02579 -0.02586 -3.13368 D82 0.00896 -0.00001 0.00000 -0.00174 -0.00177 0.00719 D83 -0.42769 -0.00021 0.00000 -0.03630 -0.03635 -0.46404 D84 2.68910 0.00018 0.00000 -0.01225 -0.01226 2.67683 D85 -0.03757 -0.00018 0.00000 0.02673 0.02680 -0.01077 D86 3.08445 0.00012 0.00000 0.04571 0.04581 3.13026 Item Value Threshold Converged? Maximum Force 0.003222 0.000450 NO RMS Force 0.000609 0.000300 NO Maximum Displacement 0.196339 0.001800 NO RMS Displacement 0.033388 0.001200 NO Predicted change in Energy=-4.327295D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.319561 -0.699818 -0.664003 2 6 0 -1.385002 -1.357008 0.137077 3 6 0 -0.989383 -0.763529 1.444487 4 6 0 -0.980253 0.759287 1.442678 5 6 0 -1.388079 1.354076 0.139683 6 6 0 -2.321476 0.696556 -0.661370 7 1 0 -2.919553 -1.257498 -1.397684 8 1 0 -1.221396 -2.441796 0.030566 9 1 0 -1.727934 -1.127678 2.213267 10 1 0 -1.698469 1.134563 2.224973 11 1 0 -1.224948 2.438947 0.032371 12 1 0 -2.924094 1.255363 -1.392196 13 1 0 0.034904 1.139171 1.741481 14 1 0 0.015545 -1.154857 1.761452 15 6 0 1.404931 1.143496 -0.230961 16 6 0 0.277219 0.705830 -1.096570 17 6 0 0.278877 -0.704565 -1.094654 18 6 0 1.409010 -1.136332 -0.228340 19 1 0 -0.087546 1.344997 -1.903955 20 1 0 -0.075435 -1.345993 -1.905005 21 8 0 1.869879 2.223232 0.097875 22 8 0 1.867739 -2.214082 0.115095 23 8 0 2.059893 0.005243 0.282035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395359 0.000000 3 C 2.493825 1.489313 0.000000 4 C 2.891512 2.519349 1.522844 0.000000 5 C 2.394171 2.711088 2.519072 1.489260 0.000000 6 C 1.396378 2.394081 2.888071 2.495964 1.394722 7 H 1.099675 2.172612 3.470951 3.986975 3.395473 8 H 2.173219 1.102214 2.206713 3.507013 3.801097 9 H 2.968463 2.116781 1.126537 2.171053 3.251824 10 H 3.478059 3.265807 2.171339 1.126345 2.119661 11 H 3.396316 3.800770 3.507907 2.206830 1.102303 12 H 2.172202 3.395874 3.983190 3.472913 2.171575 13 H 3.835589 3.289553 2.181200 1.124339 2.153328 14 H 3.397442 2.154296 1.124049 2.181095 3.300764 15 C 4.178178 3.764532 3.489500 2.939011 2.825354 16 C 2.984330 2.922356 3.196915 2.834056 2.172962 17 C 2.633887 2.170562 2.838873 3.188468 2.922386 18 C 3.779231 2.826434 2.947816 3.477679 3.763148 19 H 3.271183 3.626297 4.058479 3.512825 2.422380 20 H 2.644565 2.425940 3.520463 4.056832 3.632377 21 O 5.164890 4.838792 4.348503 3.474893 3.372161 22 O 4.520340 3.363835 3.469083 4.326021 4.830394 23 O 4.535606 3.707296 3.352669 3.340384 3.705149 6 7 8 9 10 6 C 0.000000 7 H 2.172137 0.000000 8 H 3.396793 2.515194 0.000000 9 H 3.455960 3.804705 2.597628 0.000000 10 H 2.985124 4.509617 4.222957 2.262463 0.000000 11 H 2.172459 4.310505 4.880745 4.210714 2.594830 12 H 1.099782 2.512872 4.311893 4.484311 3.821081 13 H 3.394427 4.932261 4.162793 2.910117 1.799547 14 H 3.841805 4.313407 2.486403 1.801276 2.897264 15 C 3.777714 5.082045 4.452000 4.576824 3.957624 16 C 2.634901 3.763600 3.663855 4.282220 3.888419 17 C 2.985417 3.259988 2.556347 3.892128 4.279278 18 C 4.178938 4.485366 2.947932 3.975165 4.564224 19 H 2.637221 3.879376 4.400885 5.075087 4.437049 20 H 3.280752 2.890365 2.502088 4.442812 5.083711 21 O 4.524893 6.106623 5.596695 5.352358 4.294515 22 O 5.159868 5.110942 3.098670 4.302495 5.327555 23 O 4.534791 5.404707 4.100987 4.400091 4.379002 11 12 13 14 15 11 H 0.000000 12 H 2.513435 0.000000 13 H 2.489518 4.311508 0.000000 14 H 4.176598 4.939244 2.294197 0.000000 15 C 2.943433 4.483462 2.401566 3.344028 0.000000 16 C 2.556308 3.261562 2.881151 3.420368 1.487469 17 C 3.662423 3.766812 3.391541 2.903351 2.330085 18 C 4.448407 5.084344 3.308516 2.429271 2.279834 19 H 2.497953 2.883736 3.653295 4.437917 2.251000 20 H 4.404609 3.891643 4.414191 3.672563 3.345365 21 O 3.103027 5.112656 2.691424 4.197324 1.220713 22 O 5.587686 6.104968 4.153158 2.695008 3.406945 23 O 4.095782 5.404255 2.741598 2.777384 1.409880 16 17 18 19 20 16 C 0.000000 17 C 1.410397 0.000000 18 C 2.329878 1.487993 0.000000 19 H 1.092456 2.233817 3.347291 0.000000 20 H 2.233364 1.092536 2.249164 2.691018 0.000000 21 O 2.503152 3.539126 3.406683 2.934303 4.531572 22 O 3.538894 2.503321 1.220625 4.535058 2.934333 23 O 2.359937 2.360322 1.409726 3.344397 3.341948 21 22 23 21 O 0.000000 22 O 4.437348 0.000000 23 O 2.233718 2.233874 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.307917 -0.686244 -0.668291 2 6 0 -1.375479 -1.351399 0.128675 3 6 0 -0.974721 -0.765142 1.437778 4 6 0 -0.957748 0.757602 1.441969 5 6 0 -1.364585 1.359634 0.141995 6 6 0 -2.302635 0.710100 -0.660139 7 1 0 -2.911945 -1.237921 -1.403198 8 1 0 -1.217633 -2.436584 0.017616 9 1 0 -1.713909 -1.128526 2.206307 10 1 0 -1.672773 1.133469 2.226900 11 1 0 -1.196039 2.444067 0.038705 12 1 0 -2.903531 1.274890 -1.387777 13 1 0 0.059827 1.131072 1.740629 14 1 0 0.028683 -1.162887 1.751569 15 6 0 1.426708 1.136155 -0.233994 16 6 0 0.295376 0.707727 -1.099500 17 6 0 0.289771 -0.702655 -1.103158 18 6 0 1.419046 -1.143657 -0.240384 19 1 0 -0.067381 1.351952 -1.903763 20 1 0 -0.069134 -1.339039 -1.915462 21 8 0 1.897736 2.212174 0.098353 22 8 0 1.872765 -2.225103 0.098050 23 8 0 2.076616 -0.007475 0.273443 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2194432 0.8813485 0.6758963 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5824321294 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\Regioselectivity\Exo\guess3 frozen\distance2\KK_exo_distance2_frozen2_DER.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999769 0.013973 -0.001605 -0.016239 Ang= 2.46 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.503892279150E-01 A.U. after 15 cycles NFock= 14 Conv=0.47D-08 -V/T= 0.9989 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 0.000921581 -0.001246087 0.000429036 2 6 -0.001016602 0.000484181 -0.000867639 3 6 -0.000012343 0.000368422 0.000216634 4 6 0.000077873 -0.000321414 0.000277924 5 6 -0.000558034 -0.000249141 -0.000523147 6 6 0.000570894 0.001110526 0.000263626 7 1 -0.000141678 0.000235888 0.000160290 8 1 -0.000123402 0.000003118 0.000120291 9 1 0.000204425 0.000110256 -0.000043672 10 1 -0.000045737 -0.000134699 -0.000235953 11 1 -0.000276074 0.000016395 0.000283338 12 1 -0.000147151 -0.000287463 0.000154495 13 1 -0.000144870 -0.000161680 0.000139637 14 1 0.000000275 0.000144348 -0.000105641 15 6 0.001586295 0.000305756 -0.001353347 16 6 -0.000630626 -0.001028749 0.000329112 17 6 0.000319342 0.000924897 -0.000199600 18 6 0.000118465 -0.000170564 0.000332227 19 1 0.000408894 0.000172841 0.000002575 20 1 -0.000050513 -0.000170424 0.000136885 21 8 -0.000554044 -0.000204986 0.000352445 22 8 -0.000019872 0.000128856 -0.000155572 23 8 -0.000487098 -0.000030279 0.000286058 ------------------------------------------------------------------- Cartesian Forces: Max 0.001586295 RMS 0.000483598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001125705 RMS 0.000179954 Search for a saddle point. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 7 8 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06459 0.00016 0.00552 0.00698 0.01140 Eigenvalues --- 0.01677 0.01838 0.02053 0.02258 0.02339 Eigenvalues --- 0.02678 0.02813 0.02960 0.03683 0.03856 Eigenvalues --- 0.04154 0.04897 0.05088 0.05185 0.05433 Eigenvalues --- 0.07058 0.07117 0.07236 0.07519 0.08233 Eigenvalues --- 0.08679 0.08683 0.09016 0.09721 0.10355 Eigenvalues --- 0.11809 0.12868 0.12920 0.14811 0.15552 Eigenvalues --- 0.15743 0.20073 0.22194 0.24998 0.25005 Eigenvalues --- 0.27365 0.29384 0.29733 0.31174 0.31184 Eigenvalues --- 0.31191 0.31237 0.31618 0.32973 0.33356 Eigenvalues --- 0.33375 0.33520 0.33914 0.33920 0.33927 Eigenvalues --- 0.34023 0.34544 0.41183 0.43379 0.46634 Eigenvalues --- 0.57459 0.94868 0.94983 Eigenvectors required to have negative eigenvalues: R6 R15 D75 D77 R20 1 -0.56084 -0.55066 0.15644 -0.15121 0.14293 D64 D84 D67 D83 D1 1 0.13719 -0.13694 0.13161 -0.11693 0.11686 RFO step: Lambda0=6.492443433D-06 Lambda=-1.82708899D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05295507 RMS(Int)= 0.00142882 Iteration 2 RMS(Cart)= 0.00173266 RMS(Int)= 0.00031750 Iteration 3 RMS(Cart)= 0.00000134 RMS(Int)= 0.00031750 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00031750 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63685 -0.00113 0.00000 -0.00876 -0.00859 2.62825 R2 2.63877 0.00042 0.00000 -0.00640 -0.00598 2.63279 R3 2.07809 -0.00015 0.00000 -0.00139 -0.00139 2.07670 R4 2.81439 0.00013 0.00000 -0.00364 -0.00372 2.81067 R5 2.08288 -0.00003 0.00000 -0.00127 -0.00127 2.08162 R6 4.10177 0.00017 0.00000 0.02794 0.02791 4.12968 R7 2.87776 -0.00064 0.00000 -0.00768 -0.00792 2.86984 R8 2.12885 -0.00020 0.00000 -0.00232 -0.00232 2.12653 R9 2.12414 -0.00008 0.00000 -0.00049 -0.00049 2.12366 R10 2.81429 0.00009 0.00000 -0.00011 -0.00023 2.81406 R11 2.12848 -0.00018 0.00000 -0.00087 -0.00087 2.12762 R12 2.12469 -0.00015 0.00000 -0.00238 -0.00238 2.12232 R13 2.63564 -0.00073 0.00000 -0.00302 -0.00279 2.63285 R14 2.08305 -0.00005 0.00000 -0.00066 -0.00066 2.08239 R15 4.10630 0.00061 0.00000 -0.05466 -0.05474 4.05156 R16 2.07829 -0.00017 0.00000 -0.00221 -0.00221 2.07608 R17 2.81091 0.00013 0.00000 0.00255 0.00269 2.81360 R18 2.30681 -0.00030 0.00000 -0.00083 -0.00083 2.30598 R19 2.66429 -0.00011 0.00000 -0.00456 -0.00450 2.65979 R20 2.66526 -0.00050 0.00000 -0.00412 -0.00428 2.66099 R21 2.06444 -0.00004 0.00000 0.00027 0.00027 2.06471 R22 2.81190 0.00012 0.00000 -0.00711 -0.00723 2.80466 R23 2.06459 0.00001 0.00000 -0.00212 -0.00212 2.06247 R24 2.30665 -0.00017 0.00000 -0.00083 -0.00083 2.30582 R25 2.66400 -0.00013 0.00000 0.00041 0.00031 2.66431 A1 2.06101 0.00004 0.00000 0.00109 0.00069 2.06170 A2 2.10553 0.00021 0.00000 0.00148 0.00169 2.10722 A3 2.10324 -0.00023 0.00000 -0.00213 -0.00194 2.10130 A4 2.08773 -0.00001 0.00000 0.01064 0.01013 2.09786 A5 2.10305 0.00001 0.00000 -0.00075 -0.00052 2.10253 A6 1.61687 0.00010 0.00000 -0.00928 -0.00927 1.60760 A7 2.02372 -0.00003 0.00000 -0.00535 -0.00513 2.01859 A8 1.74645 -0.00006 0.00000 -0.01299 -0.01314 1.73331 A9 1.69836 0.00003 0.00000 0.01101 0.01118 1.70953 A10 1.98126 0.00005 0.00000 0.00039 -0.00112 1.98014 A11 1.87142 0.00000 0.00000 0.00740 0.00788 1.87929 A12 1.92442 0.00006 0.00000 0.00087 0.00131 1.92573 A13 1.90496 -0.00008 0.00000 -0.00143 -0.00094 1.90402 A14 1.92102 -0.00006 0.00000 -0.00219 -0.00180 1.91923 A15 1.85579 0.00003 0.00000 -0.00521 -0.00545 1.85034 A16 1.98098 0.00000 0.00000 -0.00226 -0.00388 1.97709 A17 1.90554 -0.00005 0.00000 -0.00542 -0.00490 1.90064 A18 1.92087 -0.00007 0.00000 0.00072 0.00111 1.92198 A19 1.87548 -0.00002 0.00000 -0.00667 -0.00629 1.86919 A20 1.92285 0.00012 0.00000 0.00867 0.00923 1.93209 A21 1.85311 0.00003 0.00000 0.00510 0.00488 1.85799 A22 2.09150 -0.00007 0.00000 -0.01491 -0.01576 2.07574 A23 2.02386 -0.00005 0.00000 -0.00176 -0.00195 2.02191 A24 1.74036 -0.00002 0.00000 0.02060 0.02052 1.76088 A25 2.10262 0.00006 0.00000 -0.00129 -0.00151 2.10111 A26 1.61630 0.00003 0.00000 0.01874 0.01886 1.63515 A27 1.69593 0.00016 0.00000 0.00747 0.00767 1.70360 A28 2.06190 -0.00002 0.00000 -0.00285 -0.00321 2.05869 A29 2.10320 -0.00024 0.00000 -0.00067 -0.00050 2.10270 A30 2.10462 0.00029 0.00000 0.00507 0.00521 2.10983 A31 2.35432 -0.00008 0.00000 -0.00252 -0.00256 2.35176 A32 1.90328 -0.00004 0.00000 0.00093 0.00050 1.90378 A33 2.02545 0.00013 0.00000 0.00213 0.00209 2.02753 A34 1.73368 0.00019 0.00000 0.01180 0.01221 1.74589 A35 1.87387 -0.00013 0.00000 0.01125 0.01047 1.88433 A36 1.56083 0.00010 0.00000 0.00558 0.00594 1.56677 A37 1.86769 0.00005 0.00000 -0.00284 -0.00300 1.86469 A38 2.10723 -0.00025 0.00000 -0.00989 -0.01004 2.09718 A39 2.19749 0.00011 0.00000 -0.00160 -0.00171 2.19577 A40 1.87597 0.00009 0.00000 -0.01216 -0.01289 1.86307 A41 1.73615 -0.00003 0.00000 -0.01239 -0.01191 1.72424 A42 1.56662 -0.00014 0.00000 -0.00710 -0.00676 1.55986 A43 1.86696 0.00003 0.00000 0.00256 0.00222 1.86917 A44 2.19655 0.00007 0.00000 0.00704 0.00698 2.20354 A45 2.10340 -0.00006 0.00000 0.00643 0.00627 2.10968 A46 2.35385 -0.00003 0.00000 0.00111 0.00143 2.35528 A47 1.90337 -0.00002 0.00000 0.00041 -0.00024 1.90313 A48 2.02597 0.00006 0.00000 -0.00152 -0.00119 2.02478 A49 1.88342 -0.00001 0.00000 -0.00179 -0.00245 1.88097 D1 0.60123 -0.00001 0.00000 -0.00658 -0.00677 0.59445 D2 -2.94567 -0.00010 0.00000 0.00500 0.00499 -2.94068 D3 -1.19902 0.00000 0.00000 0.01214 0.01237 -1.18665 D4 -2.71470 0.00010 0.00000 -0.00394 -0.00411 -2.71881 D5 0.02160 0.00001 0.00000 0.00764 0.00765 0.02925 D6 1.76825 0.00010 0.00000 0.01479 0.01504 1.78328 D7 0.00189 0.00001 0.00000 -0.01492 -0.01483 -0.01295 D8 2.96890 0.00016 0.00000 -0.00449 -0.00443 2.96447 D9 -2.96562 -0.00015 0.00000 -0.01793 -0.01786 -2.98348 D10 0.00139 0.00001 0.00000 -0.00750 -0.00746 -0.00606 D11 -0.58438 0.00001 0.00000 0.07187 0.07190 -0.51248 D12 1.52091 -0.00006 0.00000 0.07542 0.07547 1.59637 D13 -2.74898 0.00001 0.00000 0.07380 0.07408 -2.67490 D14 2.94468 0.00008 0.00000 0.05997 0.05985 3.00453 D15 -1.23321 0.00002 0.00000 0.06352 0.06342 -1.16980 D16 0.78009 0.00008 0.00000 0.06190 0.06203 0.84211 D17 1.14175 0.00009 0.00000 0.05593 0.05557 1.19732 D18 -3.03615 0.00003 0.00000 0.05948 0.05914 -2.97701 D19 -1.02285 0.00009 0.00000 0.05786 0.05775 -0.96510 D20 1.03504 -0.00002 0.00000 0.04912 0.04897 1.08401 D21 2.97710 0.00003 0.00000 0.04325 0.04296 3.02005 D22 -1.19532 -0.00006 0.00000 0.04726 0.04705 -1.14827 D23 -1.07170 -0.00002 0.00000 0.04242 0.04263 -1.02907 D24 0.87035 0.00002 0.00000 0.03655 0.03662 0.90697 D25 2.98112 -0.00007 0.00000 0.04056 0.04071 3.02183 D26 -3.13273 0.00002 0.00000 0.04815 0.04821 -3.08452 D27 -1.19068 0.00006 0.00000 0.04229 0.04219 -1.14848 D28 0.92009 -0.00003 0.00000 0.04630 0.04629 0.96637 D29 0.01478 -0.00005 0.00000 -0.10615 -0.10608 -0.09129 D30 2.10641 -0.00012 0.00000 -0.11988 -0.11990 1.98652 D31 -2.14927 -0.00015 0.00000 -0.11645 -0.11621 -2.26549 D32 -2.07148 -0.00003 0.00000 -0.11478 -0.11468 -2.18616 D33 0.02015 -0.00010 0.00000 -0.12851 -0.12850 -0.10835 D34 2.04765 -0.00013 0.00000 -0.12508 -0.12482 1.92283 D35 2.18123 0.00001 0.00000 -0.10642 -0.10656 2.07466 D36 -2.01033 -0.00005 0.00000 -0.12015 -0.12038 -2.13071 D37 0.01717 -0.00008 0.00000 -0.11672 -0.11670 -0.09953 D38 0.56202 0.00002 0.00000 0.08842 0.08834 0.65036 D39 -2.95764 -0.00014 0.00000 0.03850 0.03873 -2.91892 D40 -1.16075 0.00002 0.00000 0.05768 0.05812 -1.10263 D41 -1.54662 0.00010 0.00000 0.10128 0.10116 -1.44546 D42 1.21690 -0.00006 0.00000 0.05136 0.05155 1.26845 D43 3.01380 0.00010 0.00000 0.07053 0.07094 3.08474 D44 2.72500 0.00002 0.00000 0.09440 0.09407 2.81906 D45 -0.79467 -0.00014 0.00000 0.04448 0.04445 -0.75021 D46 1.00223 0.00001 0.00000 0.06366 0.06385 1.06608 D47 -0.59677 -0.00002 0.00000 -0.02434 -0.02400 -0.62077 D48 2.71955 -0.00012 0.00000 -0.03418 -0.03385 2.68570 D49 2.94011 0.00017 0.00000 0.02815 0.02820 2.96831 D50 -0.02675 0.00007 0.00000 0.01830 0.01835 -0.00840 D51 1.19671 -0.00004 0.00000 0.00826 0.00801 1.20472 D52 -1.77015 -0.00013 0.00000 -0.00158 -0.00184 -1.77199 D53 -0.87074 -0.00012 0.00000 0.03773 0.03763 -0.83311 D54 1.07050 -0.00003 0.00000 0.04270 0.04256 1.11306 D55 -2.98408 0.00010 0.00000 0.04572 0.04557 -2.93851 D56 -2.98027 -0.00005 0.00000 0.04558 0.04577 -2.93450 D57 -1.03904 0.00004 0.00000 0.05055 0.05069 -0.98834 D58 1.18957 0.00017 0.00000 0.05357 0.05370 1.24327 D59 1.18836 -0.00013 0.00000 0.04265 0.04272 1.23107 D60 3.12959 -0.00004 0.00000 0.04762 0.04765 -3.10595 D61 -0.92498 0.00009 0.00000 0.05064 0.05065 -0.87433 D62 -1.22083 0.00021 0.00000 0.03723 0.03672 -1.18411 D63 3.11624 0.00027 0.00000 0.02120 0.02139 3.13763 D64 0.43604 0.00038 0.00000 0.04890 0.04887 0.48491 D65 1.94039 -0.00035 0.00000 0.00041 -0.00023 1.94016 D66 -0.00573 -0.00030 0.00000 -0.01562 -0.01556 -0.02129 D67 -2.68593 -0.00018 0.00000 0.01208 0.01192 -2.67401 D68 0.01023 0.00026 0.00000 0.05047 0.05023 0.06046 D69 -3.11589 -0.00018 0.00000 0.02149 0.02105 -3.09484 D70 0.00247 0.00004 0.00000 -0.05816 -0.05813 -0.05566 D71 -1.84853 0.00003 0.00000 -0.04033 -0.04047 -1.88900 D72 1.79738 -0.00003 0.00000 -0.07403 -0.07425 1.72312 D73 1.85014 0.00022 0.00000 -0.04149 -0.04134 1.80880 D74 -0.00086 0.00021 0.00000 -0.02366 -0.02368 -0.02454 D75 -2.63814 0.00014 0.00000 -0.05736 -0.05746 -2.69560 D76 -1.78351 -0.00003 0.00000 -0.07389 -0.07369 -1.85720 D77 2.64867 -0.00004 0.00000 -0.05606 -0.05602 2.59265 D78 0.01140 -0.00011 0.00000 -0.08976 -0.08981 -0.07841 D79 1.20034 -0.00009 0.00000 0.07473 0.07522 1.27556 D80 -1.94197 -0.00015 0.00000 0.07294 0.07353 -1.86843 D81 -3.13368 0.00001 0.00000 0.05738 0.05721 -3.07648 D82 0.00719 -0.00005 0.00000 0.05560 0.05553 0.06272 D83 -0.46404 0.00011 0.00000 0.08921 0.08913 -0.37491 D84 2.67683 0.00005 0.00000 0.08743 0.08745 2.76429 D85 -0.01077 -0.00013 0.00000 -0.06528 -0.06506 -0.07583 D86 3.13026 -0.00018 0.00000 -0.06669 -0.06638 3.06387 Item Value Threshold Converged? Maximum Force 0.001126 0.000450 NO RMS Force 0.000180 0.000300 YES Maximum Displacement 0.238584 0.001800 NO RMS Displacement 0.052953 0.001200 NO Predicted change in Energy=-1.179979D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.318824 -0.706761 -0.643826 2 6 0 -1.380600 -1.346443 0.159231 3 6 0 -0.949836 -0.730183 1.442529 4 6 0 -1.015060 0.787057 1.436365 5 6 0 -1.378369 1.355116 0.108642 6 6 0 -2.313989 0.686035 -0.677539 7 1 0 -2.933392 -1.277997 -1.353519 8 1 0 -1.221359 -2.433145 0.074855 9 1 0 -1.622919 -1.124245 2.253699 10 1 0 -1.804331 1.121105 2.166490 11 1 0 -1.227262 2.440501 -0.007149 12 1 0 -2.919615 1.227590 -1.417057 13 1 0 -0.043221 1.217017 1.799647 14 1 0 0.088091 -1.068526 1.709248 15 6 0 1.410247 1.104109 -0.185057 16 6 0 0.286267 0.708575 -1.077815 17 6 0 0.271659 -0.698962 -1.116106 18 6 0 1.402761 -1.169970 -0.278547 19 1 0 -0.035178 1.373345 -1.883123 20 1 0 -0.123951 -1.318600 -1.922780 21 8 0 1.872241 2.167798 0.194673 22 8 0 1.882037 -2.259765 -0.011158 23 8 0 2.029472 -0.056046 0.316599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390812 0.000000 3 C 2.495507 1.487343 0.000000 4 C 2.873758 2.513267 1.518654 0.000000 5 C 2.387886 2.702033 2.512244 1.489138 0.000000 6 C 1.393212 2.387962 2.891587 2.483145 1.393246 7 H 1.098940 2.168930 3.471669 3.965841 3.389587 8 H 2.168256 1.101544 2.200986 3.502281 3.791664 9 H 3.009025 2.120115 1.125310 2.165780 3.287600 10 H 3.391706 3.208960 2.163689 1.125886 2.114461 11 H 3.391478 3.793697 3.497395 2.205139 1.101953 12 H 2.168075 3.388052 3.986244 3.458817 2.172432 13 H 3.853550 3.324286 2.177401 1.123081 2.158978 14 H 3.385420 2.153333 1.123791 2.175913 3.253688 15 C 4.170814 3.729956 3.403477 2.934561 2.815252 16 C 2.996335 2.920929 3.154379 2.832086 2.143993 17 C 2.633195 2.185332 2.835426 3.221646 2.905484 18 C 3.768048 2.823100 2.947919 3.552004 3.776328 19 H 3.328324 3.657679 4.039974 3.510399 2.402419 20 H 2.612956 2.432019 3.514773 4.063462 3.584549 21 O 5.150844 4.788749 4.233150 3.432893 3.351763 22 O 4.523199 3.392343 3.531618 4.446529 4.869493 23 O 4.500392 3.649450 3.255527 3.351698 3.694320 6 7 8 9 10 6 C 0.000000 7 H 2.167494 0.000000 8 H 3.389575 2.511111 0.000000 9 H 3.513808 3.840964 2.573292 0.000000 10 H 2.921906 4.406918 4.165031 2.254354 0.000000 11 H 2.169919 4.307067 4.874340 4.239740 2.607397 12 H 1.098614 2.506430 4.302425 4.548297 3.754598 13 H 3.402172 4.951832 4.205544 2.860615 1.801466 14 H 3.813819 4.307409 2.499617 1.796409 2.929985 15 C 3.779849 5.089886 4.416455 4.484773 3.982910 16 C 2.630981 3.793242 3.670421 4.254786 3.881532 17 C 2.965827 3.265578 2.579706 3.889200 4.289267 18 C 4.173508 4.468720 2.933685 3.945769 4.638174 19 H 2.668109 3.963552 4.441854 5.086470 4.426385 20 H 3.219542 2.866821 2.537136 4.441583 5.049551 21 O 4.525582 6.112652 5.545574 5.224297 4.301256 22 O 5.169955 5.094522 3.109425 4.324777 5.455432 23 O 4.517150 5.377033 4.034470 4.270055 4.416540 11 12 13 14 15 11 H 0.000000 12 H 2.514568 0.000000 13 H 2.482614 4.315198 0.000000 14 H 4.121825 4.908383 2.291097 0.000000 15 C 2.962103 4.503419 2.462594 3.171251 0.000000 16 C 2.537058 3.265294 2.940554 3.311356 1.488890 17 C 3.651408 3.739840 3.503104 2.855328 2.326865 18 C 4.475061 5.072221 3.479577 2.385367 2.276012 19 H 2.465596 2.925481 3.686095 4.345464 2.246145 20 H 4.360938 3.815046 4.504701 3.646797 3.353053 21 O 3.118015 5.142329 2.673746 3.993860 1.220274 22 O 5.635624 6.098693 4.367339 2.756282 3.401246 23 O 4.116294 5.398773 2.848891 2.594909 1.407500 16 17 18 19 20 16 C 0.000000 17 C 1.408133 0.000000 18 C 2.326868 1.484165 0.000000 19 H 1.092597 2.230901 3.333284 0.000000 20 H 2.234207 1.091413 2.248654 2.693700 0.000000 21 O 2.502772 3.535296 3.403680 2.930296 4.541295 22 O 3.534866 2.500067 1.220187 4.514361 2.926445 23 O 2.359618 2.357094 1.409891 3.338370 3.353520 21 22 23 21 O 0.000000 22 O 4.432356 0.000000 23 O 2.232726 2.232833 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.272539 -0.822241 -0.605693 2 6 0 -1.307691 -1.381014 0.225691 3 6 0 -0.901885 -0.683492 1.475080 4 6 0 -1.030433 0.827475 1.392829 5 6 0 -1.418349 1.312312 0.039320 6 6 0 -2.325914 0.566079 -0.709409 7 1 0 -2.863350 -1.453608 -1.283917 8 1 0 -1.103273 -2.463006 0.195584 9 1 0 -1.557189 -1.063906 2.307055 10 1 0 -1.832309 1.164691 2.107602 11 1 0 -1.312814 2.395841 -0.131352 12 1 0 -2.954299 1.043994 -1.473400 13 1 0 -0.077074 1.315310 1.731112 14 1 0 0.149508 -0.964426 1.755354 15 6 0 1.378052 1.163254 -0.249761 16 6 0 0.270769 0.676767 -1.118121 17 6 0 0.314931 -0.730297 -1.085546 18 6 0 1.465474 -1.110981 -0.228765 19 1 0 -0.078889 1.286163 -1.954867 20 1 0 -0.055179 -1.405722 -1.858852 21 8 0 1.795555 2.263044 0.074616 22 8 0 1.990093 -2.165007 0.091642 23 8 0 2.045648 0.056650 0.307733 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2233698 0.8841721 0.6784837 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.1116359500 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\Regioselectivity\Exo\guess3 frozen\distance2\KK_exo_distance2_frozen2_DER.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999596 0.020039 0.000081 -0.020173 Ang= 3.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.499470449174E-01 A.U. after 15 cycles NFock= 14 Conv=0.46D-08 -V/T= 0.9989 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 -0.002712442 -0.001440704 -0.002470528 2 6 0.002993086 -0.003313389 0.000950055 3 6 0.000648036 -0.001303490 0.001726597 4 6 0.000325813 0.001293655 0.001149141 5 6 0.001470632 0.003625585 0.001851215 6 6 -0.002776182 0.001484366 -0.002430062 7 1 -0.000407912 -0.000418380 -0.000409706 8 1 0.000242382 -0.000712337 -0.000369352 9 1 -0.000670878 -0.000452590 0.000204030 10 1 -0.000060107 0.000762935 0.000483613 11 1 0.000318947 0.000476691 -0.000071001 12 1 -0.000343301 0.000413909 -0.000508177 13 1 0.000516695 0.000232541 -0.000582095 14 1 0.000328784 -0.000462041 0.000251511 15 6 -0.001351891 0.001357336 0.002096108 16 6 -0.000559429 0.003270851 -0.000885680 17 6 -0.002014630 -0.003032289 -0.000220475 18 6 0.000029006 -0.001561556 0.001586172 19 1 -0.000282459 0.000290560 -0.000525074 20 1 0.000714202 -0.000194755 -0.000916927 21 8 0.000668580 0.000831877 -0.000141306 22 8 0.000090842 -0.001065539 0.000523875 23 8 0.002832226 -0.000083237 -0.001291935 ------------------------------------------------------------------- Cartesian Forces: Max 0.003625585 RMS 0.001403934 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004834238 RMS 0.000916604 Search for a saddle point. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 7 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06468 0.00143 0.00555 0.00811 0.01123 Eigenvalues --- 0.01699 0.01826 0.02051 0.02261 0.02324 Eigenvalues --- 0.02703 0.02882 0.02933 0.03685 0.03886 Eigenvalues --- 0.04156 0.04916 0.05100 0.05148 0.05447 Eigenvalues --- 0.07019 0.07091 0.07231 0.07480 0.08204 Eigenvalues --- 0.08654 0.08673 0.08974 0.09744 0.10318 Eigenvalues --- 0.11786 0.12846 0.12881 0.14809 0.15553 Eigenvalues --- 0.15757 0.20038 0.22190 0.24998 0.25005 Eigenvalues --- 0.27349 0.29404 0.29731 0.31174 0.31184 Eigenvalues --- 0.31191 0.31237 0.31605 0.32996 0.33352 Eigenvalues --- 0.33376 0.33517 0.33914 0.33921 0.33927 Eigenvalues --- 0.34024 0.34518 0.41161 0.43360 0.46632 Eigenvalues --- 0.57557 0.94868 0.94988 Eigenvectors required to have negative eigenvalues: R15 R6 D77 D75 R20 1 0.55911 0.55344 0.15408 -0.15196 -0.14284 D64 D67 D84 D1 D4 1 -0.13924 -0.13305 0.13118 -0.11711 -0.11559 RFO step: Lambda0=2.903984523D-05 Lambda=-8.52654069D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03183561 RMS(Int)= 0.00056770 Iteration 2 RMS(Cart)= 0.00067387 RMS(Int)= 0.00014365 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00014365 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62825 0.00483 0.00000 0.00714 0.00724 2.63549 R2 2.63279 0.00391 0.00000 0.00736 0.00757 2.64036 R3 2.07670 0.00071 0.00000 0.00132 0.00132 2.07802 R4 2.81067 0.00243 0.00000 0.00447 0.00443 2.81510 R5 2.08162 0.00077 0.00000 0.00152 0.00152 2.08313 R6 4.12968 -0.00011 0.00000 -0.01322 -0.01324 4.11644 R7 2.86984 0.00373 0.00000 0.00790 0.00778 2.87762 R8 2.12653 0.00071 0.00000 0.00178 0.00178 2.12831 R9 2.12366 0.00050 0.00000 0.00077 0.00077 2.12443 R10 2.81406 0.00185 0.00000 0.00116 0.00110 2.81517 R11 2.12762 0.00058 0.00000 0.00085 0.00085 2.12847 R12 2.12232 0.00035 0.00000 0.00137 0.00137 2.12369 R13 2.63285 0.00460 0.00000 0.00387 0.00398 2.63683 R14 2.08239 0.00052 0.00000 0.00061 0.00061 2.08300 R15 4.05156 0.00041 0.00000 0.03897 0.03895 4.09051 R16 2.07608 0.00074 0.00000 0.00170 0.00170 2.07778 R17 2.81360 0.00157 0.00000 0.00021 0.00029 2.81389 R18 2.30598 0.00093 0.00000 0.00069 0.00069 2.30668 R19 2.65979 0.00199 0.00000 0.00421 0.00432 2.66411 R20 2.66099 0.00455 0.00000 0.00574 0.00559 2.66658 R21 2.06471 0.00065 0.00000 0.00047 0.00047 2.06518 R22 2.80466 0.00214 0.00000 0.00722 0.00710 2.81176 R23 2.06247 0.00053 0.00000 0.00193 0.00193 2.06441 R24 2.30582 0.00110 0.00000 0.00089 0.00089 2.30671 R25 2.66431 0.00166 0.00000 0.00105 0.00104 2.66535 A1 2.06170 -0.00023 0.00000 0.00088 0.00074 2.06244 A2 2.10722 0.00006 0.00000 -0.00044 -0.00037 2.10685 A3 2.10130 0.00018 0.00000 0.00038 0.00044 2.10173 A4 2.09786 -0.00007 0.00000 -0.00471 -0.00483 2.09303 A5 2.10253 -0.00011 0.00000 0.00071 0.00082 2.10335 A6 1.60760 0.00007 0.00000 0.00551 0.00543 1.61303 A7 2.01859 0.00022 0.00000 0.00345 0.00347 2.02206 A8 1.73331 -0.00027 0.00000 0.00382 0.00380 1.73710 A9 1.70953 0.00006 0.00000 -0.00820 -0.00811 1.70142 A10 1.98014 0.00016 0.00000 0.00198 0.00160 1.98174 A11 1.87929 -0.00014 0.00000 -0.00391 -0.00378 1.87551 A12 1.92573 -0.00031 0.00000 -0.00409 -0.00399 1.92174 A13 1.90402 0.00025 0.00000 0.00179 0.00193 1.90595 A14 1.91923 0.00003 0.00000 0.00068 0.00077 1.91999 A15 1.85034 0.00001 0.00000 0.00368 0.00361 1.85395 A16 1.97709 0.00044 0.00000 0.00389 0.00347 1.98057 A17 1.90064 0.00032 0.00000 0.00450 0.00467 1.90531 A18 1.92198 -0.00007 0.00000 -0.00091 -0.00084 1.92113 A19 1.86919 -0.00035 0.00000 0.00096 0.00103 1.87022 A20 1.93209 -0.00040 0.00000 -0.00652 -0.00636 1.92572 A21 1.85799 0.00006 0.00000 -0.00201 -0.00207 1.85592 A22 2.07574 0.00016 0.00000 0.00875 0.00847 2.08421 A23 2.02191 0.00008 0.00000 0.00123 0.00112 2.02303 A24 1.76088 -0.00051 0.00000 -0.01238 -0.01235 1.74853 A25 2.10111 -0.00010 0.00000 0.00172 0.00169 2.10280 A26 1.63515 -0.00002 0.00000 -0.01166 -0.01168 1.62347 A27 1.70360 0.00018 0.00000 -0.00293 -0.00284 1.70075 A28 2.05869 -0.00038 0.00000 0.00186 0.00173 2.06042 A29 2.10270 0.00023 0.00000 -0.00059 -0.00053 2.10217 A30 2.10983 0.00012 0.00000 -0.00201 -0.00196 2.10787 A31 2.35176 -0.00001 0.00000 0.00122 0.00134 2.35310 A32 1.90378 -0.00003 0.00000 0.00005 -0.00036 1.90341 A33 2.02753 0.00005 0.00000 -0.00100 -0.00087 2.02666 A34 1.74589 0.00009 0.00000 -0.00325 -0.00301 1.74288 A35 1.88433 0.00037 0.00000 -0.00477 -0.00505 1.87928 A36 1.56677 -0.00022 0.00000 -0.00208 -0.00199 1.56479 A37 1.86469 -0.00037 0.00000 0.00150 0.00134 1.86603 A38 2.09718 0.00008 0.00000 0.00253 0.00260 2.09978 A39 2.19577 0.00019 0.00000 0.00132 0.00135 2.19712 A40 1.86307 0.00023 0.00000 0.00771 0.00745 1.87052 A41 1.72424 -0.00004 0.00000 0.00489 0.00516 1.72941 A42 1.55986 0.00002 0.00000 0.00392 0.00400 1.56387 A43 1.86917 -0.00010 0.00000 -0.00022 -0.00052 1.86865 A44 2.20354 0.00010 0.00000 -0.00374 -0.00370 2.19984 A45 2.10968 -0.00011 0.00000 -0.00398 -0.00390 2.10578 A46 2.35528 0.00005 0.00000 -0.00096 -0.00064 2.35464 A47 1.90313 -0.00035 0.00000 -0.00007 -0.00074 1.90239 A48 2.02478 0.00030 0.00000 0.00101 0.00133 2.02611 A49 1.88097 0.00092 0.00000 0.00392 0.00326 1.88423 D1 0.59445 -0.00016 0.00000 -0.00246 -0.00250 0.59196 D2 -2.94068 0.00003 0.00000 -0.00332 -0.00331 -2.94399 D3 -1.18665 0.00013 0.00000 -0.00948 -0.00939 -1.19603 D4 -2.71881 -0.00015 0.00000 0.00297 0.00293 -2.71587 D5 0.02925 0.00003 0.00000 0.00211 0.00212 0.03137 D6 1.78328 0.00013 0.00000 -0.00404 -0.00396 1.77932 D7 -0.01295 0.00004 0.00000 0.01137 0.01140 -0.00155 D8 2.96447 -0.00011 0.00000 0.00614 0.00616 2.97063 D9 -2.98348 0.00005 0.00000 0.00603 0.00607 -2.97741 D10 -0.00606 -0.00010 0.00000 0.00081 0.00083 -0.00523 D11 -0.51248 -0.00020 0.00000 -0.03330 -0.03329 -0.54577 D12 1.59637 0.00011 0.00000 -0.03252 -0.03248 1.56389 D13 -2.67490 -0.00012 0.00000 -0.03250 -0.03240 -2.70730 D14 3.00453 -0.00031 0.00000 -0.03200 -0.03205 2.97248 D15 -1.16980 0.00000 0.00000 -0.03122 -0.03124 -1.20104 D16 0.84211 -0.00023 0.00000 -0.03119 -0.03116 0.81096 D17 1.19732 -0.00030 0.00000 -0.02562 -0.02577 1.17155 D18 -2.97701 0.00001 0.00000 -0.02484 -0.02497 -3.00198 D19 -0.96510 -0.00022 0.00000 -0.02482 -0.02488 -0.98998 D20 1.08401 0.00012 0.00000 -0.03099 -0.03101 1.05300 D21 3.02005 0.00006 0.00000 -0.02720 -0.02745 2.99260 D22 -1.14827 -0.00005 0.00000 -0.03016 -0.03026 -1.17853 D23 -1.02907 0.00021 0.00000 -0.02789 -0.02780 -1.05687 D24 0.90697 0.00015 0.00000 -0.02410 -0.02424 0.88273 D25 3.02183 0.00004 0.00000 -0.02706 -0.02705 2.99478 D26 -3.08452 0.00002 0.00000 -0.03029 -0.03023 -3.11475 D27 -1.14848 -0.00003 0.00000 -0.02650 -0.02666 -1.17515 D28 0.96637 -0.00014 0.00000 -0.02947 -0.02947 0.93690 D29 -0.09129 0.00024 0.00000 0.05472 0.05475 -0.03654 D30 1.98652 0.00029 0.00000 0.06145 0.06148 2.04800 D31 -2.26549 0.00050 0.00000 0.06113 0.06121 -2.20428 D32 -2.18616 0.00014 0.00000 0.05714 0.05716 -2.12900 D33 -0.10835 0.00019 0.00000 0.06388 0.06389 -0.04446 D34 1.92283 0.00041 0.00000 0.06355 0.06362 1.98645 D35 2.07466 -0.00003 0.00000 0.05132 0.05127 2.12593 D36 -2.13071 0.00002 0.00000 0.05805 0.05800 -2.07271 D37 -0.09953 0.00024 0.00000 0.05772 0.05773 -0.04180 D38 0.65036 -0.00009 0.00000 -0.04734 -0.04735 0.60301 D39 -2.91892 0.00024 0.00000 -0.01902 -0.01892 -2.93783 D40 -1.10263 0.00019 0.00000 -0.02879 -0.02858 -1.13121 D41 -1.44546 -0.00051 0.00000 -0.05595 -0.05600 -1.50146 D42 1.26845 -0.00018 0.00000 -0.02762 -0.02757 1.24088 D43 3.08474 -0.00023 0.00000 -0.03740 -0.03723 3.04751 D44 2.81906 -0.00017 0.00000 -0.05070 -0.05081 2.76826 D45 -0.75021 0.00015 0.00000 -0.02237 -0.02238 -0.77259 D46 1.06608 0.00011 0.00000 -0.03214 -0.03204 1.03404 D47 -0.62077 0.00014 0.00000 0.01226 0.01235 -0.60842 D48 2.68570 0.00029 0.00000 0.01736 0.01746 2.70317 D49 2.96831 -0.00024 0.00000 -0.01738 -0.01736 2.95095 D50 -0.00840 -0.00010 0.00000 -0.01227 -0.01225 -0.02065 D51 1.20472 -0.00042 0.00000 -0.00714 -0.00721 1.19752 D52 -1.77199 -0.00028 0.00000 -0.00203 -0.00209 -1.77408 D53 -0.83311 -0.00005 0.00000 -0.02645 -0.02633 -0.85943 D54 1.11306 -0.00031 0.00000 -0.02769 -0.02770 1.08536 D55 -2.93851 -0.00010 0.00000 -0.02829 -0.02828 -2.96679 D56 -2.93450 -0.00012 0.00000 -0.03015 -0.02996 -2.96446 D57 -0.98834 -0.00038 0.00000 -0.03138 -0.03133 -1.01967 D58 1.24327 -0.00016 0.00000 -0.03198 -0.03191 1.21136 D59 1.23107 -0.00005 0.00000 -0.02916 -0.02904 1.20204 D60 -3.10595 -0.00030 0.00000 -0.03040 -0.03041 -3.13636 D61 -0.87433 -0.00009 0.00000 -0.03100 -0.03099 -0.90532 D62 -1.18411 -0.00014 0.00000 -0.01073 -0.01095 -1.19507 D63 3.13763 -0.00046 0.00000 -0.00469 -0.00466 3.13297 D64 0.48491 -0.00033 0.00000 -0.01455 -0.01451 0.47040 D65 1.94016 0.00077 0.00000 0.01015 0.00988 1.95004 D66 -0.02129 0.00046 0.00000 0.01619 0.01618 -0.00511 D67 -2.67401 0.00058 0.00000 0.00634 0.00633 -2.66768 D68 0.06046 -0.00080 0.00000 -0.05016 -0.05028 0.01017 D69 -3.09484 -0.00008 0.00000 -0.03361 -0.03380 -3.12864 D70 -0.05566 0.00001 0.00000 0.03625 0.03626 -0.01940 D71 -1.88900 0.00001 0.00000 0.02779 0.02769 -1.86131 D72 1.72312 0.00028 0.00000 0.04597 0.04588 1.76900 D73 1.80880 0.00010 0.00000 0.03124 0.03135 1.84014 D74 -0.02454 0.00010 0.00000 0.02278 0.02278 -0.00177 D75 -2.69560 0.00037 0.00000 0.04096 0.04096 -2.65464 D76 -1.85720 -0.00009 0.00000 0.04225 0.04236 -1.81485 D77 2.59265 -0.00009 0.00000 0.03380 0.03379 2.62643 D78 -0.07841 0.00017 0.00000 0.05198 0.05198 -0.02644 D79 1.27556 -0.00021 0.00000 -0.05594 -0.05574 1.21982 D80 -1.86843 -0.00084 0.00000 -0.06483 -0.06457 -1.93300 D81 -3.07648 -0.00001 0.00000 -0.04576 -0.04580 -3.12228 D82 0.06272 -0.00064 0.00000 -0.05465 -0.05463 0.00809 D83 -0.37491 -0.00019 0.00000 -0.06276 -0.06282 -0.43772 D84 2.76429 -0.00082 0.00000 -0.07165 -0.07164 2.69264 D85 -0.07583 0.00087 0.00000 0.06448 0.06456 -0.01127 D86 3.06387 0.00038 0.00000 0.05748 0.05759 3.12147 Item Value Threshold Converged? Maximum Force 0.004834 0.000450 NO RMS Force 0.000917 0.000300 NO Maximum Displacement 0.172051 0.001800 NO RMS Displacement 0.031818 0.001200 NO Predicted change in Energy=-4.620953D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.320563 -0.702102 -0.658380 2 6 0 -1.385619 -1.354466 0.144941 3 6 0 -0.971304 -0.751386 1.442553 4 6 0 -0.998415 0.771142 1.441947 5 6 0 -1.386405 1.357311 0.128499 6 6 0 -2.321096 0.695081 -0.668252 7 1 0 -2.929759 -1.264245 -1.380931 8 1 0 -1.223179 -2.440264 0.045821 9 1 0 -1.675998 -1.134121 2.233352 10 1 0 -1.750943 1.127891 2.200277 11 1 0 -1.228069 2.442727 0.019822 12 1 0 -2.926686 1.246824 -1.401584 13 1 0 -0.002502 1.174776 1.770853 14 1 0 0.051977 -1.117750 1.729785 15 6 0 1.412748 1.128511 -0.216443 16 6 0 0.281577 0.707277 -1.088380 17 6 0 0.277405 -0.703737 -1.102457 18 6 0 1.405773 -1.152339 -0.242543 19 1 0 -0.063375 1.356989 -1.896586 20 1 0 -0.091891 -1.337362 -1.912122 21 8 0 1.873609 2.202343 0.136342 22 8 0 1.865568 -2.236142 0.079888 23 8 0 2.062017 -0.019357 0.281900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394640 0.000000 3 C 2.497368 1.489685 0.000000 4 C 2.886156 2.519993 1.522770 0.000000 5 C 2.394370 2.711827 2.519057 1.489723 0.000000 6 C 1.397218 2.395213 2.893044 2.491628 1.395352 7 H 1.099638 2.172738 3.474282 3.980142 3.396009 8 H 2.172868 1.102347 2.206040 3.508962 3.801980 9 H 2.994030 2.119984 1.126252 2.171513 3.274370 10 H 3.441694 3.243450 2.171098 1.126336 2.116077 11 H 3.397565 3.802519 3.506059 2.206666 1.102275 12 H 2.172107 3.396077 3.988168 3.468454 2.173897 13 H 3.846719 3.309633 2.180930 1.123807 2.155419 14 H 3.391908 2.152777 1.124201 2.180387 3.280089 15 C 4.181395 3.758542 3.459767 2.948166 2.829592 16 C 2.990382 2.924279 3.178527 2.836373 2.164602 17 C 2.635649 2.178325 2.835246 3.205773 2.920862 18 C 3.776402 2.825398 2.941226 3.509617 3.772568 19 H 3.296650 3.642547 4.052090 3.516151 2.418962 20 H 2.634843 2.430130 3.517183 4.064155 3.619552 21 O 5.163183 4.824265 4.303978 3.464313 3.367763 22 O 4.519071 3.369243 3.479827 4.370510 4.846709 23 O 4.534013 3.699658 3.329267 3.367023 3.716229 6 7 8 9 10 6 C 0.000000 7 H 2.171944 0.000000 8 H 3.397898 2.516158 0.000000 9 H 3.490191 3.827778 2.587730 0.000000 10 H 2.956493 4.465083 4.201422 2.263495 0.000000 11 H 2.173113 4.312713 4.883062 4.230153 2.599341 12 H 1.099516 2.511156 4.311790 4.521712 3.790767 13 H 3.399297 4.944835 4.187398 2.888858 1.801014 14 H 3.829936 4.311468 2.492148 1.799929 2.918011 15 C 3.785973 5.093003 4.444440 4.545476 3.981141 16 C 2.636393 3.779572 3.668476 4.272792 3.888871 17 C 2.982857 3.267662 2.566285 3.889555 4.286853 18 C 4.181357 4.483892 2.941648 3.953189 4.596921 19 H 2.654097 3.918281 4.420092 5.085525 4.436739 20 H 3.263034 2.888079 2.515898 4.442483 5.073633 21 O 4.529322 6.114874 5.581406 5.303692 4.307163 22 O 5.165263 5.106244 3.095672 4.288886 5.375121 23 O 4.541464 5.406716 4.087669 4.361608 4.419843 11 12 13 14 15 11 H 0.000000 12 H 2.517117 0.000000 13 H 2.485121 4.315136 0.000000 14 H 4.152046 4.926369 2.293541 0.000000 15 C 2.959206 4.499917 2.440168 3.268822 0.000000 16 C 2.553219 3.268358 2.911094 3.365337 1.489046 17 C 3.664177 3.763026 3.444280 2.871205 2.330485 18 C 4.464354 5.086213 3.384149 2.392497 2.281010 19 H 2.491577 2.907871 3.672468 4.391834 2.248116 20 H 4.394585 3.869719 4.459050 3.651358 3.349597 21 O 3.113160 5.130406 2.692083 4.108579 1.220641 22 O 5.609457 6.106678 4.240685 2.694824 3.407895 23 O 4.117670 5.415210 2.811614 2.709816 1.409786 16 17 18 19 20 16 C 0.000000 17 C 1.411091 0.000000 18 C 2.331829 1.487921 0.000000 19 H 1.092847 2.234584 3.345292 0.000000 20 H 2.235750 1.092437 2.250495 2.694547 0.000000 21 O 2.503943 3.539462 3.408272 2.932461 4.537500 22 O 3.540846 2.503690 1.220657 4.531872 2.933864 23 O 2.361277 2.360013 1.410442 3.340273 3.345175 21 22 23 21 O 0.000000 22 O 4.438852 0.000000 23 O 2.234421 2.234623 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.297035 -0.737008 -0.648520 2 6 0 -1.352116 -1.365716 0.161958 3 6 0 -0.943076 -0.738910 1.449965 4 6 0 -0.989930 0.782977 1.427779 5 6 0 -1.388099 1.345314 0.106979 6 6 0 -2.315707 0.659769 -0.678247 7 1 0 -2.900326 -1.317218 -1.361683 8 1 0 -1.175807 -2.450623 0.077928 9 1 0 -1.641175 -1.119431 2.247653 10 1 0 -1.745512 1.140722 2.182595 11 1 0 -1.244067 2.431030 -0.017458 12 1 0 -2.929857 1.193133 -1.418030 13 1 0 0.001317 1.204104 1.748751 14 1 0 0.085438 -1.087877 1.740151 15 6 0 1.413095 1.147860 -0.240757 16 6 0 0.285750 0.699654 -1.104159 17 6 0 0.299847 -0.711354 -1.098172 18 6 0 1.435645 -1.133029 -0.234423 19 1 0 -0.069205 1.333274 -1.920767 20 1 0 -0.062811 -1.361169 -1.897945 21 8 0 1.860692 2.232480 0.095729 22 8 0 1.910095 -2.206092 0.102380 23 8 0 2.078183 0.015701 0.272439 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2192730 0.8807670 0.6752606 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.4976912729 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\Regioselectivity\Exo\guess3 frozen\distance2\KK_exo_distance2_frozen2_DER.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999831 -0.013235 -0.000168 0.012765 Ang= -2.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.503718609915E-01 A.U. after 15 cycles NFock= 14 Conv=0.34D-08 -V/T= 0.9989 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 0.000226276 0.000028315 0.000752341 2 6 -0.000213241 0.000656679 -0.000716033 3 6 -0.000088989 0.000289623 -0.000046418 4 6 0.000094294 -0.000486538 -0.000000787 5 6 -0.000824274 -0.000274063 -0.000315395 6 6 0.000703822 -0.000243195 0.000124258 7 1 0.000119689 0.000118143 -0.000006193 8 1 -0.000129930 0.000103162 0.000027773 9 1 -0.000032888 0.000159797 -0.000206970 10 1 0.000130873 -0.000079167 0.000095944 11 1 -0.000023315 -0.000039655 0.000035123 12 1 0.000042091 -0.000111922 0.000044009 13 1 0.000138863 -0.000130202 -0.000251631 14 1 -0.000128334 0.000029211 0.000357203 15 6 -0.000067234 -0.000366597 0.000010261 16 6 0.000593874 -0.001241278 -0.000017806 17 6 -0.000424525 0.001022495 0.000905200 18 6 0.000682274 0.000658336 -0.001091269 19 1 -0.000116465 -0.000054930 0.000121525 20 1 0.000302521 0.000043766 0.000071507 21 8 -0.000100077 -0.000358104 -0.000094194 22 8 -0.000332879 0.000346096 0.000133973 23 8 -0.000552425 -0.000069971 0.000067579 ------------------------------------------------------------------- Cartesian Forces: Max 0.001241278 RMS 0.000395657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001368367 RMS 0.000209731 Search for a saddle point. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 7 8 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06679 0.00065 0.00690 0.00796 0.01032 Eigenvalues --- 0.01637 0.01850 0.02054 0.02226 0.02335 Eigenvalues --- 0.02742 0.02936 0.02945 0.03680 0.03910 Eigenvalues --- 0.04164 0.04897 0.05067 0.05116 0.05456 Eigenvalues --- 0.07001 0.07050 0.07305 0.07504 0.08229 Eigenvalues --- 0.08677 0.08682 0.09008 0.09724 0.10370 Eigenvalues --- 0.11801 0.12855 0.12919 0.14830 0.15475 Eigenvalues --- 0.15760 0.20065 0.22198 0.24998 0.25007 Eigenvalues --- 0.27371 0.29391 0.29745 0.31174 0.31185 Eigenvalues --- 0.31191 0.31238 0.31622 0.33039 0.33352 Eigenvalues --- 0.33377 0.33478 0.33914 0.33922 0.33927 Eigenvalues --- 0.34021 0.34543 0.41230 0.43381 0.46607 Eigenvalues --- 0.58505 0.94869 0.95010 Eigenvectors required to have negative eigenvalues: R15 R6 D77 R20 D75 1 0.57527 0.53818 0.15501 -0.14940 -0.14687 D64 D67 D84 R1 R13 1 -0.14155 -0.13485 0.12706 -0.11736 -0.11681 RFO step: Lambda0=1.233299671D-06 Lambda=-2.88583961D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04532244 RMS(Int)= 0.00110465 Iteration 2 RMS(Cart)= 0.00132476 RMS(Int)= 0.00025800 Iteration 3 RMS(Cart)= 0.00000083 RMS(Int)= 0.00025800 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63549 -0.00088 0.00000 -0.00211 -0.00194 2.63354 R2 2.64036 -0.00064 0.00000 -0.00637 -0.00608 2.63428 R3 2.07802 -0.00012 0.00000 -0.00125 -0.00125 2.07676 R4 2.81510 -0.00009 0.00000 0.00135 0.00128 2.81637 R5 2.08313 -0.00012 0.00000 -0.00100 -0.00100 2.08213 R6 4.11644 0.00001 0.00000 -0.05546 -0.05550 4.06094 R7 2.87762 -0.00076 0.00000 -0.00810 -0.00827 2.86935 R8 2.12831 -0.00018 0.00000 -0.00132 -0.00132 2.12699 R9 2.12443 -0.00004 0.00000 -0.00129 -0.00129 2.12314 R10 2.81517 -0.00007 0.00000 0.00143 0.00136 2.81653 R11 2.12847 -0.00005 0.00000 -0.00139 -0.00139 2.12708 R12 2.12369 0.00000 0.00000 0.00139 0.00139 2.12508 R13 2.63683 -0.00074 0.00000 -0.00526 -0.00515 2.63168 R14 2.08300 -0.00005 0.00000 -0.00025 -0.00025 2.08275 R15 4.09051 -0.00007 0.00000 0.03608 0.03605 4.12655 R16 2.07778 -0.00011 0.00000 -0.00051 -0.00051 2.07727 R17 2.81389 -0.00040 0.00000 -0.00783 -0.00786 2.80603 R18 2.30668 -0.00038 0.00000 -0.00080 -0.00080 2.30587 R19 2.66411 -0.00062 0.00000 -0.00184 -0.00198 2.66213 R20 2.66658 -0.00137 0.00000 -0.00837 -0.00837 2.65821 R21 2.06518 -0.00009 0.00000 -0.00239 -0.00239 2.06279 R22 2.81176 -0.00057 0.00000 -0.00128 -0.00119 2.81058 R23 2.06441 -0.00018 0.00000 0.00019 0.00019 2.06460 R24 2.30671 -0.00040 0.00000 -0.00108 -0.00108 2.30562 R25 2.66535 -0.00067 0.00000 -0.00583 -0.00589 2.65946 A1 2.06244 0.00006 0.00000 -0.00327 -0.00353 2.05892 A2 2.10685 0.00002 0.00000 0.00090 0.00101 2.10786 A3 2.10173 -0.00009 0.00000 0.00137 0.00150 2.10323 A4 2.09303 0.00007 0.00000 -0.01114 -0.01185 2.08118 A5 2.10335 -0.00004 0.00000 -0.00311 -0.00318 2.10017 A6 1.61303 -0.00003 0.00000 0.01501 0.01517 1.62820 A7 2.02206 -0.00006 0.00000 0.00003 0.00000 2.02206 A8 1.73710 0.00006 0.00000 0.01982 0.01972 1.75682 A9 1.70142 0.00006 0.00000 0.00224 0.00235 1.70377 A10 1.98174 -0.00012 0.00000 -0.00134 -0.00275 1.97899 A11 1.87551 0.00006 0.00000 -0.00521 -0.00489 1.87063 A12 1.92174 0.00016 0.00000 0.00898 0.00949 1.93123 A13 1.90595 -0.00001 0.00000 -0.00350 -0.00304 1.90291 A14 1.91999 -0.00004 0.00000 -0.00176 -0.00142 1.91857 A15 1.85395 -0.00005 0.00000 0.00292 0.00272 1.85667 A16 1.98057 -0.00003 0.00000 0.00129 -0.00009 1.98048 A17 1.90531 -0.00007 0.00000 -0.00259 -0.00220 1.90311 A18 1.92113 -0.00002 0.00000 -0.00391 -0.00352 1.91762 A19 1.87022 0.00005 0.00000 0.00986 0.01032 1.88054 A20 1.92572 0.00003 0.00000 -0.00082 -0.00045 1.92528 A21 1.85592 0.00005 0.00000 -0.00384 -0.00406 1.85186 A22 2.08421 0.00003 0.00000 0.01335 0.01274 2.09695 A23 2.02303 -0.00002 0.00000 -0.00047 -0.00038 2.02265 A24 1.74853 0.00000 0.00000 -0.01614 -0.01624 1.73229 A25 2.10280 0.00002 0.00000 -0.00086 -0.00084 2.10197 A26 1.62347 -0.00007 0.00000 -0.01513 -0.01500 1.60848 A27 1.70075 0.00001 0.00000 0.00165 0.00175 1.70251 A28 2.06042 0.00002 0.00000 0.00239 0.00207 2.06249 A29 2.10217 -0.00007 0.00000 0.00011 0.00026 2.10242 A30 2.10787 0.00006 0.00000 -0.00145 -0.00130 2.10658 A31 2.35310 0.00001 0.00000 0.00222 0.00224 2.35535 A32 1.90341 0.00009 0.00000 -0.00026 -0.00030 1.90311 A33 2.02666 -0.00010 0.00000 -0.00196 -0.00194 2.02472 A34 1.74288 -0.00005 0.00000 -0.01174 -0.01150 1.73138 A35 1.87928 0.00005 0.00000 -0.01332 -0.01387 1.86541 A36 1.56479 -0.00009 0.00000 -0.00740 -0.00709 1.55769 A37 1.86603 0.00004 0.00000 0.00430 0.00426 1.87029 A38 2.09978 0.00003 0.00000 0.00877 0.00847 2.10825 A39 2.19712 -0.00002 0.00000 0.00378 0.00354 2.20066 A40 1.87052 -0.00001 0.00000 0.01461 0.01404 1.88456 A41 1.72941 0.00018 0.00000 0.01763 0.01782 1.74723 A42 1.56387 0.00002 0.00000 0.00578 0.00614 1.57001 A43 1.86865 -0.00001 0.00000 -0.00440 -0.00448 1.86417 A44 2.19984 0.00000 0.00000 -0.00536 -0.00565 2.19419 A45 2.10578 -0.00008 0.00000 -0.00873 -0.00913 2.09665 A46 2.35464 -0.00011 0.00000 -0.00274 -0.00300 2.35164 A47 1.90239 0.00022 0.00000 0.00333 0.00329 1.90567 A48 2.02611 -0.00011 0.00000 -0.00026 -0.00054 2.02557 A49 1.88423 -0.00034 0.00000 -0.00324 -0.00333 1.88090 D1 0.59196 0.00010 0.00000 0.02613 0.02584 0.61779 D2 -2.94399 0.00000 0.00000 -0.01534 -0.01540 -2.95939 D3 -1.19603 0.00004 0.00000 -0.00408 -0.00396 -1.19999 D4 -2.71587 0.00001 0.00000 0.01947 0.01922 -2.69665 D5 0.03137 -0.00008 0.00000 -0.02199 -0.02202 0.00935 D6 1.77932 -0.00004 0.00000 -0.01073 -0.01057 1.76875 D7 -0.00155 -0.00006 0.00000 0.00267 0.00264 0.00109 D8 2.97063 -0.00002 0.00000 0.00948 0.00948 2.98011 D9 -2.97741 0.00001 0.00000 0.00934 0.00928 -2.96813 D10 -0.00523 0.00005 0.00000 0.01616 0.01612 0.01089 D11 -0.54577 -0.00007 0.00000 -0.08079 -0.08078 -0.62656 D12 1.56389 -0.00012 0.00000 -0.08967 -0.08966 1.47423 D13 -2.70730 -0.00006 0.00000 -0.08442 -0.08421 -2.79151 D14 2.97248 0.00002 0.00000 -0.04065 -0.04079 2.93169 D15 -1.20104 -0.00002 0.00000 -0.04953 -0.04967 -1.25071 D16 0.81096 0.00003 0.00000 -0.04428 -0.04422 0.76673 D17 1.17155 -0.00006 0.00000 -0.05387 -0.05418 1.11737 D18 -3.00198 -0.00010 0.00000 -0.06275 -0.06306 -3.06503 D19 -0.98998 -0.00005 0.00000 -0.05750 -0.05761 -1.04759 D20 1.05300 -0.00002 0.00000 -0.04052 -0.04071 1.01229 D21 2.99260 0.00003 0.00000 -0.03411 -0.03409 2.95852 D22 -1.17853 -0.00003 0.00000 -0.04038 -0.04047 -1.21900 D23 -1.05687 -0.00009 0.00000 -0.03538 -0.03534 -1.09221 D24 0.88273 -0.00004 0.00000 -0.02898 -0.02871 0.85402 D25 2.99478 -0.00010 0.00000 -0.03524 -0.03510 2.95969 D26 -3.11475 -0.00006 0.00000 -0.04069 -0.04082 3.12762 D27 -1.17515 -0.00001 0.00000 -0.03429 -0.03419 -1.20934 D28 0.93690 -0.00007 0.00000 -0.04056 -0.04057 0.89633 D29 -0.03654 0.00009 0.00000 0.10003 0.09992 0.06338 D30 2.04800 0.00008 0.00000 0.11155 0.11142 2.15941 D31 -2.20428 0.00009 0.00000 0.10319 0.10328 -2.10100 D32 -2.12900 0.00010 0.00000 0.10999 0.11000 -2.01900 D33 -0.04446 0.00009 0.00000 0.12152 0.12150 0.07704 D34 1.98645 0.00010 0.00000 0.11315 0.11336 2.09981 D35 2.12593 0.00018 0.00000 0.10949 0.10928 2.23521 D36 -2.07271 0.00018 0.00000 0.12101 0.12077 -1.95194 D37 -0.04180 0.00019 0.00000 0.11265 0.11264 0.07084 D38 0.60301 -0.00012 0.00000 -0.07657 -0.07666 0.52636 D39 -2.93783 -0.00004 0.00000 -0.04568 -0.04557 -2.98340 D40 -1.13121 -0.00004 0.00000 -0.05268 -0.05243 -1.18364 D41 -1.50146 -0.00004 0.00000 -0.08090 -0.08098 -1.58244 D42 1.24088 0.00004 0.00000 -0.05001 -0.04990 1.19098 D43 3.04751 0.00003 0.00000 -0.05701 -0.05676 2.99075 D44 2.76826 -0.00015 0.00000 -0.08141 -0.08170 2.68656 D45 -0.77259 -0.00007 0.00000 -0.05052 -0.05061 -0.82320 D46 1.03404 -0.00007 0.00000 -0.05752 -0.05747 0.97656 D47 -0.60842 0.00008 0.00000 0.02123 0.02145 -0.58697 D48 2.70317 0.00005 0.00000 0.01423 0.01443 2.71760 D49 2.95095 0.00000 0.00000 -0.01140 -0.01136 2.93959 D50 -0.02065 -0.00002 0.00000 -0.01839 -0.01837 -0.03903 D51 1.19752 0.00004 0.00000 -0.00399 -0.00419 1.19332 D52 -1.77408 0.00001 0.00000 -0.01098 -0.01121 -1.78529 D53 -0.85943 0.00001 0.00000 -0.03037 -0.03059 -0.89002 D54 1.08536 0.00005 0.00000 -0.03463 -0.03472 1.05063 D55 -2.96679 0.00000 0.00000 -0.03671 -0.03684 -3.00363 D56 -2.96446 -0.00001 0.00000 -0.03779 -0.03776 -3.00222 D57 -1.01967 0.00003 0.00000 -0.04205 -0.04189 -1.06156 D58 1.21136 -0.00002 0.00000 -0.04412 -0.04401 1.16735 D59 1.20204 -0.00002 0.00000 -0.03435 -0.03442 1.16761 D60 -3.13636 0.00002 0.00000 -0.03861 -0.03856 3.10827 D61 -0.90532 -0.00002 0.00000 -0.04068 -0.04067 -0.94600 D62 -1.19507 0.00008 0.00000 -0.03637 -0.03671 -1.23177 D63 3.13297 0.00004 0.00000 -0.01851 -0.01835 3.11463 D64 0.47040 -0.00004 0.00000 -0.05017 -0.05021 0.42019 D65 1.95004 0.00011 0.00000 -0.03775 -0.03819 1.91185 D66 -0.00511 0.00007 0.00000 -0.01989 -0.01983 -0.02494 D67 -2.66768 -0.00001 0.00000 -0.05156 -0.05169 -2.71937 D68 0.01017 0.00010 0.00000 0.02436 0.02417 0.03434 D69 -3.12864 0.00012 0.00000 0.02326 0.02299 -3.10565 D70 -0.01940 0.00001 0.00000 0.04833 0.04832 0.02892 D71 -1.86131 -0.00018 0.00000 0.02442 0.02438 -1.83693 D72 1.76900 0.00003 0.00000 0.06531 0.06515 1.83416 D73 1.84014 -0.00001 0.00000 0.03142 0.03149 1.87163 D74 -0.00177 -0.00020 0.00000 0.00752 0.00754 0.00578 D75 -2.65464 0.00002 0.00000 0.04841 0.04832 -2.60632 D76 -1.81485 0.00009 0.00000 0.06715 0.06728 -1.74756 D77 2.62643 -0.00009 0.00000 0.04325 0.04334 2.66977 D78 -0.02644 0.00012 0.00000 0.08414 0.08412 0.05768 D79 1.21982 -0.00013 0.00000 -0.05399 -0.05364 1.16617 D80 -1.93300 0.00021 0.00000 -0.01429 -0.01386 -1.94686 D81 -3.12228 -0.00008 0.00000 -0.03251 -0.03266 3.12824 D82 0.00809 0.00027 0.00000 0.00719 0.00712 0.01520 D83 -0.43772 -0.00025 0.00000 -0.06969 -0.06963 -0.50735 D84 2.69264 0.00009 0.00000 -0.03000 -0.02985 2.66280 D85 -0.01127 -0.00022 0.00000 -0.01966 -0.01950 -0.03078 D86 3.12147 0.00005 0.00000 0.01162 0.01193 3.13339 Item Value Threshold Converged? Maximum Force 0.001368 0.000450 NO RMS Force 0.000210 0.000300 YES Maximum Displacement 0.186226 0.001800 NO RMS Displacement 0.045338 0.001200 NO Predicted change in Energy=-1.824326D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.315234 -0.693996 -0.672326 2 6 0 -1.378377 -1.354335 0.120394 3 6 0 -1.004172 -0.774295 1.441263 4 6 0 -0.963284 0.743546 1.443205 5 6 0 -1.388170 1.350534 0.149972 6 6 0 -2.319471 0.699898 -0.655483 7 1 0 -2.916397 -1.244840 -1.409157 8 1 0 -1.222863 -2.439596 0.010753 9 1 0 -1.772702 -1.121661 2.186630 10 1 0 -1.652397 1.128427 2.245680 11 1 0 -1.227605 2.436537 0.052326 12 1 0 -2.932380 1.263993 -1.372753 13 1 0 0.067279 1.097813 1.720748 14 1 0 -0.017628 -1.184359 1.788934 15 6 0 1.405763 1.156657 -0.258209 16 6 0 0.275469 0.700566 -1.106331 17 6 0 0.280008 -0.705889 -1.082637 18 6 0 1.412076 -1.117710 -0.210359 19 1 0 -0.106962 1.328818 -1.912929 20 1 0 -0.053638 -1.358528 -1.892813 21 8 0 1.870217 2.242635 0.048157 22 8 0 1.862378 -2.188005 0.164209 23 8 0 2.052960 0.031393 0.289029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393612 0.000000 3 C 2.488492 1.490360 0.000000 4 C 2.893055 2.514605 1.518393 0.000000 5 C 2.390758 2.705049 2.515907 1.490441 0.000000 6 C 1.394002 2.389041 2.880903 2.499128 1.392626 7 H 1.098975 2.171870 3.464522 3.988019 3.391508 8 H 2.169560 1.101815 2.206221 3.500242 3.796287 9 H 2.941235 2.116355 1.125554 2.164910 3.226080 10 H 3.503618 3.279640 2.165094 1.125601 2.123945 11 H 3.392388 3.794481 3.505498 2.206950 1.102143 12 H 2.169145 3.391174 3.973826 3.475317 2.170430 13 H 3.822794 3.265591 2.175065 1.124542 2.156279 14 H 3.402536 2.159759 1.123519 2.174997 3.315157 15 C 4.176389 3.768270 3.524850 2.945819 2.830240 16 C 2.974038 2.909069 3.209818 2.834870 2.183677 17 C 2.627504 2.148955 2.832644 3.166467 2.920791 18 C 3.779654 2.819932 2.946870 3.441058 3.750126 19 H 3.241502 3.598640 4.059393 3.512757 2.428481 20 H 2.654431 2.409970 3.515808 4.046626 3.645951 21 O 5.163419 4.847348 4.393714 3.496019 3.379836 22 O 4.514896 3.346553 3.441882 4.267808 4.804948 23 O 4.531171 3.704424 3.364942 3.307115 3.687932 6 7 8 9 10 6 C 0.000000 7 H 2.169413 0.000000 8 H 3.391584 2.512298 0.000000 9 H 3.419742 3.775300 2.602636 0.000000 10 H 3.007553 4.537391 4.232042 2.254075 0.000000 11 H 2.170042 4.305867 4.876313 4.184872 2.588900 12 H 1.099244 2.509149 4.307333 4.439077 3.840546 13 H 3.391370 4.917992 4.135434 2.920383 1.798271 14 H 3.850206 4.316747 2.487999 1.800660 2.868809 15 C 3.774099 5.076705 4.462628 4.612007 3.952543 16 C 2.633814 3.750242 3.654244 4.284753 3.890464 17 C 2.985965 3.257926 2.541626 3.882601 4.263402 18 C 4.174479 4.493211 2.956209 3.986023 4.524185 19 H 2.621432 3.843231 4.375698 5.058252 4.441008 20 H 3.301833 2.905553 2.481806 4.433186 5.086069 21 O 4.519805 6.099010 5.611758 5.400223 4.298765 22 O 5.147790 5.118762 3.099283 4.294308 5.261643 23 O 4.522959 5.404360 4.112693 4.423360 4.331471 11 12 13 14 15 11 H 0.000000 12 H 2.512363 0.000000 13 H 2.500509 4.312230 0.000000 14 H 4.194132 4.948381 2.284768 0.000000 15 C 2.944343 4.480314 2.389827 3.420116 0.000000 16 C 2.572025 3.267832 2.862434 3.467191 1.484889 17 C 3.665499 3.779423 3.340294 2.926336 2.327248 18 C 4.435042 5.089005 3.232058 2.458794 2.274879 19 H 2.518950 2.877321 3.645179 4.475246 2.248572 20 H 4.423153 3.928770 4.371047 3.686040 3.335856 21 O 3.103888 5.103104 2.712704 4.282354 1.220216 22 O 5.562994 6.104773 4.054848 2.679825 3.402014 23 O 4.074660 5.397633 2.670206 2.831096 1.408741 16 17 18 19 20 16 C 0.000000 17 C 1.406662 0.000000 18 C 2.323956 1.487294 0.000000 19 H 1.091583 2.231404 3.345403 0.000000 20 H 2.228617 1.092539 2.244317 2.687951 0.000000 21 O 2.500808 3.535712 3.401271 2.930897 4.520725 22 O 3.532194 2.501037 1.220084 4.534407 2.930953 23 O 2.356756 2.359748 1.407324 3.346220 3.336176 21 22 23 21 O 0.000000 22 O 4.432167 0.000000 23 O 2.231816 2.231061 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.317077 -0.623973 -0.690409 2 6 0 -1.395549 -1.329286 0.081260 3 6 0 -1.004510 -0.795764 1.416781 4 6 0 -0.925692 0.719943 1.460802 5 6 0 -1.337674 1.373114 0.186026 6 6 0 -2.286441 0.768584 -0.634822 7 1 0 -2.933187 -1.138924 -1.440728 8 1 0 -1.267413 -2.414612 -0.058897 9 1 0 -1.780098 -1.144481 2.154163 10 1 0 -1.603479 1.099390 2.275419 11 1 0 -1.150196 2.457074 0.118191 12 1 0 -2.886389 1.367541 -1.334571 13 1 0 0.113917 1.040537 1.745454 14 1 0 -0.027881 -1.239822 1.750403 15 6 0 1.449777 1.121075 -0.234512 16 6 0 0.306863 0.717104 -1.092096 17 6 0 0.276290 -0.689141 -1.107512 18 6 0 1.399328 -1.153193 -0.249907 19 1 0 -0.061241 1.376914 -1.879943 20 1 0 -0.075068 -1.310444 -1.934659 21 8 0 1.941799 2.186182 0.100732 22 8 0 1.823432 -2.244398 0.093620 23 8 0 2.069661 -0.034778 0.279587 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2226570 0.8831230 0.6778383 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.9575742146 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\Regioselectivity\Exo\guess3 frozen\distance2\KK_exo_distance2_frozen2_DER.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999752 -0.015536 -0.000027 0.015959 Ang= -2.55 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.501762578908E-01 A.U. after 15 cycles NFock= 14 Conv=0.45D-08 -V/T= 0.9989 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 -0.001483156 -0.000992980 -0.001935784 2 6 0.001294994 -0.002364957 0.002147244 3 6 0.000268296 -0.001766349 -0.000073859 4 6 -0.000001496 0.002435451 -0.000305072 5 6 0.002549134 0.001176210 0.001159428 6 6 -0.001912124 0.001914188 -0.000245966 7 1 -0.000382970 -0.000183182 -0.000243658 8 1 0.000321254 -0.000521167 0.000071755 9 1 -0.000248700 -0.000646414 0.000404150 10 1 -0.000479428 0.000590647 -0.000227863 11 1 -0.000041208 0.000109076 0.000215059 12 1 -0.000085987 0.000174589 -0.000345772 13 1 -0.000246986 0.000524446 -0.000025215 14 1 0.000305831 -0.000499169 -0.000702910 15 6 0.000480333 0.001879101 0.000400773 16 6 -0.002661852 0.004564826 -0.000311914 17 6 0.000028853 -0.003915838 -0.002052647 18 6 -0.001223939 -0.002252788 0.003319999 19 1 0.000460250 0.000453477 -0.000649801 20 1 -0.000480522 -0.000480431 -0.000410963 21 8 0.000239210 0.001255613 0.000307094 22 8 0.001252523 -0.001614993 -0.000430728 23 8 0.002047690 0.000160646 -0.000063350 ------------------------------------------------------------------- Cartesian Forces: Max 0.004564826 RMS 0.001366240 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005580402 RMS 0.000843274 Search for a saddle point. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 7 8 10 11 12 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06663 0.00137 0.00656 0.00758 0.01022 Eigenvalues --- 0.01720 0.01833 0.02053 0.02217 0.02319 Eigenvalues --- 0.02656 0.02976 0.03137 0.03688 0.03878 Eigenvalues --- 0.04147 0.04855 0.05038 0.05119 0.05463 Eigenvalues --- 0.06908 0.07067 0.07325 0.07491 0.08211 Eigenvalues --- 0.08666 0.08753 0.09002 0.09695 0.10354 Eigenvalues --- 0.11805 0.12864 0.12925 0.14829 0.15433 Eigenvalues --- 0.15759 0.20054 0.22198 0.24990 0.25008 Eigenvalues --- 0.27396 0.29673 0.29750 0.31174 0.31187 Eigenvalues --- 0.31193 0.31241 0.31615 0.33267 0.33367 Eigenvalues --- 0.33415 0.33670 0.33914 0.33926 0.33950 Eigenvalues --- 0.34105 0.34567 0.41503 0.43369 0.46629 Eigenvalues --- 0.59815 0.94872 0.95110 Eigenvectors required to have negative eigenvalues: R15 R6 R20 D75 D77 1 -0.56608 -0.54718 0.15303 0.15137 -0.15036 D64 D84 D67 D83 R1 1 0.13921 -0.13268 0.13067 -0.11765 0.11706 RFO step: Lambda0=2.391302193D-05 Lambda=-4.77777685D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01983756 RMS(Int)= 0.00023236 Iteration 2 RMS(Cart)= 0.00027205 RMS(Int)= 0.00005841 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00005841 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63354 0.00329 0.00000 0.00235 0.00239 2.63594 R2 2.63428 0.00312 0.00000 0.00564 0.00570 2.63998 R3 2.07676 0.00046 0.00000 0.00103 0.00103 2.07779 R4 2.81637 0.00007 0.00000 -0.00155 -0.00157 2.81480 R5 2.08213 0.00055 0.00000 0.00092 0.00092 2.08305 R6 4.06094 0.00014 0.00000 0.03469 0.03468 4.09562 R7 2.86935 0.00382 0.00000 0.00838 0.00834 2.87769 R8 2.12699 0.00064 0.00000 0.00135 0.00135 2.12834 R9 2.12314 0.00023 0.00000 0.00084 0.00084 2.12399 R10 2.81653 -0.00053 0.00000 -0.00246 -0.00248 2.81405 R11 2.12708 0.00033 0.00000 0.00103 0.00103 2.12811 R12 2.12508 -0.00007 0.00000 -0.00084 -0.00084 2.12423 R13 2.63168 0.00228 0.00000 0.00271 0.00273 2.63441 R14 2.08275 0.00008 0.00000 0.00004 0.00004 2.08279 R15 4.12655 -0.00009 0.00000 -0.01488 -0.01488 4.11167 R16 2.07727 0.00036 0.00000 0.00053 0.00053 2.07780 R17 2.80603 0.00200 0.00000 0.00591 0.00590 2.81193 R18 2.30587 0.00129 0.00000 0.00080 0.00080 2.30668 R19 2.66213 0.00257 0.00000 0.00297 0.00293 2.66506 R20 2.65821 0.00558 0.00000 0.00839 0.00839 2.66660 R21 2.06279 0.00058 0.00000 0.00179 0.00179 2.06458 R22 2.81058 0.00269 0.00000 0.00329 0.00332 2.81390 R23 2.06460 0.00074 0.00000 0.00051 0.00051 2.06511 R24 2.30562 0.00175 0.00000 0.00121 0.00121 2.30684 R25 2.65946 0.00260 0.00000 0.00482 0.00480 2.66426 A1 2.05892 -0.00021 0.00000 0.00251 0.00246 2.06138 A2 2.10786 0.00019 0.00000 -0.00014 -0.00012 2.10774 A3 2.10323 0.00004 0.00000 -0.00168 -0.00165 2.10158 A4 2.08118 -0.00037 0.00000 0.00563 0.00543 2.08661 A5 2.10017 0.00026 0.00000 0.00311 0.00307 2.10325 A6 1.62820 0.00021 0.00000 -0.00742 -0.00737 1.62082 A7 2.02206 0.00018 0.00000 0.00040 0.00036 2.02242 A8 1.75682 -0.00036 0.00000 -0.01199 -0.01201 1.74481 A9 1.70377 -0.00003 0.00000 -0.00219 -0.00217 1.70161 A10 1.97899 0.00026 0.00000 0.00229 0.00199 1.98097 A11 1.87063 -0.00026 0.00000 0.00093 0.00097 1.87160 A12 1.93123 -0.00060 0.00000 -0.00705 -0.00693 1.92430 A13 1.90291 0.00016 0.00000 0.00238 0.00249 1.90540 A14 1.91857 0.00036 0.00000 0.00234 0.00240 1.92097 A15 1.85667 0.00007 0.00000 -0.00097 -0.00102 1.85564 A16 1.98048 0.00043 0.00000 0.00156 0.00127 1.98175 A17 1.90311 0.00029 0.00000 0.00254 0.00261 1.90572 A18 1.91762 0.00020 0.00000 0.00293 0.00303 1.92065 A19 1.88054 -0.00049 0.00000 -0.00720 -0.00709 1.87346 A20 1.92528 -0.00049 0.00000 -0.00213 -0.00207 1.92320 A21 1.85186 0.00004 0.00000 0.00222 0.00215 1.85402 A22 2.09695 -0.00015 0.00000 -0.00579 -0.00592 2.09103 A23 2.02265 0.00002 0.00000 -0.00076 -0.00075 2.02190 A24 1.73229 -0.00021 0.00000 0.00740 0.00737 1.73966 A25 2.10197 0.00006 0.00000 0.00113 0.00113 2.10310 A26 1.60848 0.00033 0.00000 0.00692 0.00695 1.61543 A27 1.70251 0.00005 0.00000 0.00017 0.00018 1.70269 A28 2.06249 0.00006 0.00000 -0.00042 -0.00048 2.06201 A29 2.10242 -0.00003 0.00000 -0.00084 -0.00082 2.10161 A30 2.10658 -0.00004 0.00000 0.00075 0.00078 2.10736 A31 2.35535 -0.00010 0.00000 -0.00127 -0.00124 2.35410 A32 1.90311 -0.00034 0.00000 -0.00025 -0.00030 1.90282 A33 2.02472 0.00044 0.00000 0.00151 0.00154 2.02626 A34 1.73138 0.00015 0.00000 0.00474 0.00480 1.73618 A35 1.86541 0.00003 0.00000 0.00699 0.00690 1.87231 A36 1.55769 0.00013 0.00000 0.00403 0.00407 1.56176 A37 1.87029 -0.00024 0.00000 -0.00237 -0.00240 1.86789 A38 2.10825 -0.00012 0.00000 -0.00467 -0.00472 2.10353 A39 2.20066 0.00022 0.00000 -0.00067 -0.00073 2.19993 A40 1.88456 -0.00008 0.00000 -0.00694 -0.00703 1.87753 A41 1.74723 -0.00013 0.00000 -0.00865 -0.00861 1.73862 A42 1.57001 -0.00001 0.00000 -0.00484 -0.00476 1.56525 A43 1.86417 0.00001 0.00000 0.00263 0.00260 1.86677 A44 2.19419 0.00007 0.00000 0.00376 0.00367 2.19786 A45 2.09665 0.00003 0.00000 0.00443 0.00432 2.10098 A46 2.35164 0.00027 0.00000 0.00209 0.00198 2.35362 A47 1.90567 -0.00080 0.00000 -0.00272 -0.00279 1.90288 A48 2.02557 0.00055 0.00000 0.00123 0.00112 2.02669 A49 1.88090 0.00138 0.00000 0.00351 0.00343 1.88433 D1 0.61779 -0.00028 0.00000 -0.01507 -0.01515 0.60264 D2 -2.95939 -0.00006 0.00000 0.00868 0.00866 -2.95073 D3 -1.19999 0.00008 0.00000 0.00215 0.00215 -1.19784 D4 -2.69665 -0.00017 0.00000 -0.01072 -0.01078 -2.70743 D5 0.00935 0.00006 0.00000 0.01304 0.01303 0.02238 D6 1.76875 0.00020 0.00000 0.00650 0.00652 1.77527 D7 0.00109 0.00011 0.00000 0.00033 0.00032 0.00141 D8 2.98011 0.00002 0.00000 -0.00313 -0.00313 2.97698 D9 -2.96813 -0.00002 0.00000 -0.00417 -0.00419 -2.97233 D10 0.01089 -0.00011 0.00000 -0.00762 -0.00764 0.00325 D11 -0.62656 0.00020 0.00000 0.03996 0.03994 -0.58661 D12 1.47423 0.00038 0.00000 0.04496 0.04495 1.51917 D13 -2.79151 0.00001 0.00000 0.04064 0.04067 -2.75084 D14 2.93169 -0.00004 0.00000 0.01665 0.01661 2.94830 D15 -1.25071 0.00014 0.00000 0.02165 0.02162 -1.22910 D16 0.76673 -0.00024 0.00000 0.01733 0.01734 0.78407 D17 1.11737 0.00013 0.00000 0.02560 0.02553 1.14290 D18 -3.06503 0.00031 0.00000 0.03060 0.03053 -3.03450 D19 -1.04759 -0.00007 0.00000 0.02628 0.02625 -1.02133 D20 1.01229 -0.00013 0.00000 0.01489 0.01485 1.02713 D21 2.95852 -0.00020 0.00000 0.01194 0.01194 2.97046 D22 -1.21900 -0.00018 0.00000 0.01455 0.01454 -1.20446 D23 -1.09221 0.00026 0.00000 0.01308 0.01309 -1.07912 D24 0.85402 0.00020 0.00000 0.01013 0.01018 0.86420 D25 2.95969 0.00021 0.00000 0.01275 0.01278 2.97246 D26 3.12762 0.00017 0.00000 0.01632 0.01628 -3.13928 D27 -1.20934 0.00010 0.00000 0.01337 0.01338 -1.19596 D28 0.89633 0.00012 0.00000 0.01598 0.01598 0.91230 D29 0.06338 -0.00009 0.00000 -0.04630 -0.04635 0.01703 D30 2.15941 -0.00023 0.00000 -0.05264 -0.05269 2.10673 D31 -2.10100 0.00009 0.00000 -0.04689 -0.04689 -2.14788 D32 -2.01900 -0.00004 0.00000 -0.05057 -0.05058 -2.06958 D33 0.07704 -0.00018 0.00000 -0.05691 -0.05692 0.02012 D34 2.09981 0.00015 0.00000 -0.05116 -0.05112 2.04869 D35 2.23521 -0.00042 0.00000 -0.05208 -0.05214 2.18307 D36 -1.95194 -0.00055 0.00000 -0.05842 -0.05848 -2.01042 D37 0.07084 -0.00023 0.00000 -0.05267 -0.05268 0.01816 D38 0.52636 0.00024 0.00000 0.03426 0.03422 0.56058 D39 -2.98340 0.00006 0.00000 0.01904 0.01906 -2.96434 D40 -1.18364 0.00001 0.00000 0.02299 0.02302 -1.16062 D41 -1.58244 -0.00006 0.00000 0.03509 0.03507 -1.54738 D42 1.19098 -0.00024 0.00000 0.01988 0.01991 1.21089 D43 2.99075 -0.00029 0.00000 0.02382 0.02386 3.01461 D44 2.68656 0.00043 0.00000 0.03762 0.03755 2.72411 D45 -0.82320 0.00025 0.00000 0.02241 0.02239 -0.80081 D46 0.97656 0.00020 0.00000 0.02636 0.02635 1.00291 D47 -0.58697 -0.00007 0.00000 -0.00929 -0.00925 -0.59622 D48 2.71760 0.00002 0.00000 -0.00567 -0.00564 2.71197 D49 2.93959 0.00013 0.00000 0.00710 0.00711 2.94670 D50 -0.03903 0.00022 0.00000 0.01072 0.01073 -0.02830 D51 1.19332 -0.00014 0.00000 0.00257 0.00253 1.19585 D52 -1.78529 -0.00005 0.00000 0.00619 0.00614 -1.77915 D53 -0.89002 -0.00002 0.00000 0.01166 0.01162 -0.87841 D54 1.05063 -0.00021 0.00000 0.01297 0.01294 1.06357 D55 -3.00363 0.00007 0.00000 0.01528 0.01525 -2.98838 D56 -3.00222 0.00009 0.00000 0.01506 0.01507 -2.98715 D57 -1.06156 -0.00010 0.00000 0.01637 0.01639 -1.04517 D58 1.16735 0.00018 0.00000 0.01868 0.01871 1.18606 D59 1.16761 -0.00003 0.00000 0.01266 0.01265 1.18026 D60 3.10827 -0.00023 0.00000 0.01397 0.01397 3.12224 D61 -0.94600 0.00006 0.00000 0.01628 0.01628 -0.92971 D62 -1.23177 -0.00006 0.00000 0.02009 0.02003 -1.21174 D63 3.11463 -0.00008 0.00000 0.01132 0.01135 3.12597 D64 0.42019 0.00015 0.00000 0.02677 0.02675 0.44694 D65 1.91185 0.00007 0.00000 0.02178 0.02170 1.93354 D66 -0.02494 0.00005 0.00000 0.01302 0.01301 -0.01193 D67 -2.71937 0.00028 0.00000 0.02846 0.02842 -2.69096 D68 0.03434 -0.00038 0.00000 -0.02113 -0.02119 0.01316 D69 -3.10565 -0.00028 0.00000 -0.01980 -0.01987 -3.12552 D70 0.02892 0.00005 0.00000 -0.01862 -0.01862 0.01030 D71 -1.83693 0.00024 0.00000 -0.00710 -0.00711 -1.84404 D72 1.83416 0.00001 0.00000 -0.02883 -0.02887 1.80529 D73 1.87163 0.00014 0.00000 -0.01142 -0.01141 1.86022 D74 0.00578 0.00032 0.00000 0.00009 0.00010 0.00588 D75 -2.60632 0.00009 0.00000 -0.02164 -0.02165 -2.62797 D76 -1.74756 -0.00023 0.00000 -0.02928 -0.02926 -1.77683 D77 2.66977 -0.00005 0.00000 -0.01776 -0.01775 2.65202 D78 0.05768 -0.00028 0.00000 -0.03949 -0.03951 0.01817 D79 1.16617 0.00058 0.00000 0.02513 0.02519 1.19136 D80 -1.94686 -0.00044 0.00000 -0.00301 -0.00292 -1.94979 D81 3.12824 0.00044 0.00000 0.01492 0.01490 -3.14004 D82 0.01520 -0.00059 0.00000 -0.01321 -0.01321 0.00199 D83 -0.50735 0.00066 0.00000 0.03499 0.03500 -0.47235 D84 2.66280 -0.00036 0.00000 0.00685 0.00689 2.66969 D85 -0.03078 0.00059 0.00000 0.02127 0.02130 -0.00948 D86 3.13339 -0.00022 0.00000 -0.00101 -0.00093 3.13246 Item Value Threshold Converged? Maximum Force 0.005580 0.000450 NO RMS Force 0.000843 0.000300 NO Maximum Displacement 0.084383 0.001800 NO RMS Displacement 0.019828 0.001200 NO Predicted change in Energy=-2.408425D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.319934 -0.697464 -0.666169 2 6 0 -1.385514 -1.357211 0.132127 3 6 0 -0.990359 -0.766783 1.441305 4 6 0 -0.978945 0.755981 1.442015 5 6 0 -1.387170 1.354553 0.141025 6 6 0 -2.320927 0.699543 -0.660530 7 1 0 -2.926085 -1.251535 -1.397286 8 1 0 -1.226266 -2.442804 0.026308 9 1 0 -1.729756 -1.131470 2.208621 10 1 0 -1.697051 1.131174 2.224166 11 1 0 -1.227563 2.440464 0.040570 12 1 0 -2.930227 1.258659 -1.385170 13 1 0 0.036721 1.133536 1.741123 14 1 0 0.013700 -1.160058 1.758318 15 6 0 1.410254 1.147132 -0.240665 16 6 0 0.278272 0.704620 -1.099139 17 6 0 0.280922 -0.706460 -1.091284 18 6 0 1.410631 -1.133814 -0.220419 19 1 0 -0.087542 1.342341 -1.907294 20 1 0 -0.068419 -1.352858 -1.900214 21 8 0 1.870547 2.228921 0.087711 22 8 0 1.866130 -2.209903 0.132744 23 8 0 2.063451 0.011039 0.280438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394878 0.000000 3 C 2.492794 1.489530 0.000000 4 C 2.890536 2.519263 1.522807 0.000000 5 C 2.394241 2.711779 2.519574 1.489131 0.000000 6 C 1.397019 2.394481 2.887600 2.494954 1.394070 7 H 1.099520 2.173392 3.469815 3.985362 3.395049 8 H 2.172981 1.102302 2.206109 3.506796 3.802496 9 H 2.966664 2.116906 1.126268 2.171146 3.251558 10 H 3.476484 3.265844 2.171295 1.126147 2.117876 11 H 3.396962 3.802061 3.507814 2.205298 1.102165 12 H 2.171597 3.395747 3.981766 3.471766 2.172439 13 H 3.834246 3.288683 2.180824 1.124095 2.153283 14 H 3.396760 2.154336 1.123965 2.180962 3.301718 15 C 4.183049 3.771873 3.500719 2.948335 2.830953 16 C 2.983953 2.921531 3.198172 2.835611 2.175803 17 C 2.635386 2.167306 2.834396 3.184902 2.923849 18 C 3.782355 2.827122 2.942922 3.470603 3.761689 19 H 3.268757 3.623748 4.059138 3.515151 2.425860 20 H 2.649854 2.421810 3.515566 4.055459 3.638109 21 O 5.166449 4.843990 4.357894 3.481851 3.373438 22 O 4.522043 3.361588 3.457522 4.313364 4.825907 23 O 4.540056 3.713416 3.358329 3.340714 3.705570 6 7 8 9 10 6 C 0.000000 7 H 2.171574 0.000000 8 H 3.397701 2.516967 0.000000 9 H 3.454580 3.801077 2.595301 0.000000 10 H 2.982783 4.505857 4.222030 2.262933 0.000000 11 H 2.172048 4.310832 4.883289 4.208486 2.588967 12 H 1.099527 2.510227 4.312375 4.479864 3.816318 13 H 3.393345 4.931166 4.162443 2.910196 1.799805 14 H 3.841799 4.313762 2.486526 1.800897 2.897141 15 C 3.781314 5.088734 4.462080 4.588103 3.966231 16 C 2.635951 3.766077 3.665589 4.283069 3.889499 17 C 2.988647 3.267359 2.556466 3.887523 4.275685 18 C 4.180840 4.495106 2.954244 3.970173 4.556737 19 H 2.637351 3.878869 4.400322 5.075172 4.438927 20 H 3.289826 2.903353 2.498015 4.437519 5.082653 21 O 4.524081 6.109539 5.605268 5.362151 4.300841 22 O 5.160001 5.121014 3.102980 4.289835 5.313483 23 O 4.536764 5.413347 4.111954 4.405863 4.378829 11 12 13 14 15 11 H 0.000000 12 H 2.515644 0.000000 13 H 2.489650 4.311861 0.000000 14 H 4.177936 4.939474 2.293774 0.000000 15 C 2.951251 4.490223 2.411278 3.356996 0.000000 16 C 2.565079 3.268522 2.882604 3.422292 1.488012 17 C 3.668754 3.776180 3.386407 2.897825 2.331255 18 C 4.450129 5.091524 3.297901 2.422293 2.281036 19 H 2.509920 2.891449 3.656500 4.439478 2.249256 20 H 4.415829 3.908354 4.410503 3.664528 3.345225 21 O 3.105681 5.114510 2.701214 4.209986 1.220642 22 O 5.586175 6.110648 4.136690 2.678836 3.408364 23 O 4.097611 5.409956 2.738838 2.785153 1.410291 16 17 18 19 20 16 C 0.000000 17 C 1.411105 0.000000 18 C 2.331142 1.489053 0.000000 19 H 1.092531 2.235895 3.349838 0.000000 20 H 2.234978 1.092811 2.248839 2.695275 0.000000 21 O 2.503487 3.540254 3.407998 2.932607 4.532171 22 O 3.540236 2.504290 1.220726 4.538395 2.934267 23 O 2.360328 2.360897 1.409866 3.344444 3.340708 21 22 23 21 O 0.000000 22 O 4.439054 0.000000 23 O 2.234581 2.234577 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.312239 -0.671052 -0.673686 2 6 0 -1.382185 -1.348099 0.115169 3 6 0 -0.978735 -0.775765 1.429840 4 6 0 -0.953291 0.746730 1.447245 5 6 0 -1.358841 1.363304 0.153849 6 6 0 -2.300350 0.725759 -0.652704 7 1 0 -2.925072 -1.211454 -1.409449 8 1 0 -1.233179 -2.433879 -0.002930 9 1 0 -1.719773 -1.142063 2.194802 10 1 0 -1.666191 1.119877 2.235117 11 1 0 -1.189458 2.448742 0.064958 12 1 0 -2.906063 1.298387 -1.369759 13 1 0 0.066464 1.111623 1.748148 14 1 0 0.022352 -1.181713 1.740208 15 6 0 1.435709 1.134402 -0.236521 16 6 0 0.297816 0.711780 -1.097200 17 6 0 0.287484 -0.699266 -1.104847 18 6 0 1.415118 -1.146537 -0.241325 19 1 0 -0.063881 1.361687 -1.897462 20 1 0 -0.069573 -1.333488 -1.920021 21 8 0 1.906668 2.208237 0.102656 22 8 0 1.861459 -2.230585 0.098953 23 8 0 2.079555 -0.013309 0.270574 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2193714 0.8808819 0.6752630 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5079477267 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\Regioselectivity\Exo\guess3 frozen\distance2\KK_exo_distance2_frozen2_DER.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999958 0.006192 -0.000010 -0.006704 Ang= 1.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.504039428479E-01 A.U. after 15 cycles NFock= 14 Conv=0.23D-08 -V/T= 0.9989 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 0.000296766 -0.000099377 0.000117980 2 6 -0.000576542 0.000225613 -0.000364894 3 6 0.000110882 0.000501186 0.000141557 4 6 0.000144514 -0.000492146 0.000324048 5 6 -0.000055464 -0.000076650 -0.000399703 6 6 -0.000103715 -0.000131512 0.000186803 7 1 0.000043403 0.000058094 0.000007769 8 1 -0.000035048 0.000047839 -0.000006718 9 1 0.000091300 0.000088526 0.000050604 10 1 -0.000060618 -0.000126118 0.000000194 11 1 -0.000006240 0.000053432 -0.000046341 12 1 0.000075004 -0.000068075 -0.000077390 13 1 0.000014768 -0.000097257 0.000085459 14 1 0.000016094 0.000118928 -0.000010693 15 6 0.000014574 -0.000510606 -0.000094935 16 6 0.000066638 -0.001199760 0.000284642 17 6 0.000499270 0.001149559 0.000135354 18 6 -0.000096423 0.000441412 -0.000101241 19 1 0.000220313 -0.000112208 0.000004900 20 1 -0.000077947 0.000074785 0.000180517 21 8 -0.000137108 -0.000356350 -0.000057668 22 8 -0.000073303 0.000507930 -0.000282306 23 8 -0.000371118 0.000002754 -0.000077937 ------------------------------------------------------------------- Cartesian Forces: Max 0.001199760 RMS 0.000293684 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001393534 RMS 0.000185052 Search for a saddle point. Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 7 8 10 11 12 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06726 0.00042 0.00522 0.00810 0.01081 Eigenvalues --- 0.01725 0.01841 0.02042 0.02120 0.02305 Eigenvalues --- 0.02730 0.02950 0.03154 0.03687 0.04095 Eigenvalues --- 0.04195 0.04724 0.05022 0.05182 0.05436 Eigenvalues --- 0.06782 0.07041 0.07336 0.07498 0.08229 Eigenvalues --- 0.08671 0.08694 0.08982 0.09702 0.10360 Eigenvalues --- 0.11812 0.12876 0.12919 0.14831 0.15280 Eigenvalues --- 0.15760 0.20068 0.22200 0.24995 0.25008 Eigenvalues --- 0.27392 0.29699 0.29935 0.31174 0.31187 Eigenvalues --- 0.31193 0.31243 0.31626 0.33255 0.33367 Eigenvalues --- 0.33396 0.33738 0.33914 0.33926 0.33959 Eigenvalues --- 0.34190 0.34630 0.41759 0.43379 0.46534 Eigenvalues --- 0.60607 0.94873 0.95154 Eigenvectors required to have negative eigenvalues: R15 R6 D77 R20 D75 1 0.56194 0.55203 0.15484 -0.15369 -0.14999 D64 D67 D84 R1 D1 1 -0.13299 -0.13079 0.12785 -0.11787 -0.11701 RFO step: Lambda0=1.230662507D-06 Lambda=-1.43800840D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03908214 RMS(Int)= 0.00090880 Iteration 2 RMS(Cart)= 0.00107002 RMS(Int)= 0.00021457 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00021457 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63594 -0.00047 0.00000 -0.00439 -0.00429 2.63165 R2 2.63998 -0.00032 0.00000 -0.00256 -0.00230 2.63768 R3 2.07779 -0.00006 0.00000 -0.00025 -0.00025 2.07754 R4 2.81480 0.00027 0.00000 0.00357 0.00349 2.81829 R5 2.08305 -0.00005 0.00000 -0.00063 -0.00063 2.08242 R6 4.09562 0.00011 0.00000 0.04450 0.04448 4.14010 R7 2.87769 -0.00071 0.00000 -0.00719 -0.00738 2.87031 R8 2.12834 -0.00005 0.00000 -0.00112 -0.00112 2.12721 R9 2.12399 -0.00003 0.00000 0.00075 0.00075 2.12473 R10 2.81405 0.00034 0.00000 0.00820 0.00813 2.82218 R11 2.12811 0.00000 0.00000 0.00078 0.00078 2.12889 R12 2.12423 0.00000 0.00000 -0.00057 -0.00057 2.12366 R13 2.63441 -0.00010 0.00000 0.00407 0.00422 2.63863 R14 2.08279 0.00006 0.00000 0.00130 0.00130 2.08409 R15 4.11167 -0.00002 0.00000 -0.05448 -0.05451 4.05716 R16 2.07780 -0.00003 0.00000 -0.00051 -0.00051 2.07730 R17 2.81193 -0.00043 0.00000 -0.00021 -0.00019 2.81175 R18 2.30668 -0.00038 0.00000 -0.00161 -0.00161 2.30507 R19 2.66506 -0.00068 0.00000 -0.00817 -0.00820 2.65686 R20 2.66660 -0.00139 0.00000 -0.01458 -0.01461 2.65199 R21 2.06458 -0.00014 0.00000 0.00030 0.00030 2.06488 R22 2.81390 -0.00056 0.00000 -0.01043 -0.01043 2.80347 R23 2.06511 -0.00015 0.00000 -0.00325 -0.00325 2.06186 R24 2.30684 -0.00056 0.00000 -0.00218 -0.00218 2.30465 R25 2.66426 -0.00064 0.00000 -0.00400 -0.00404 2.66022 A1 2.06138 -0.00003 0.00000 0.00274 0.00246 2.06384 A2 2.10774 0.00004 0.00000 0.00005 0.00018 2.10791 A3 2.10158 -0.00002 0.00000 -0.00140 -0.00128 2.10030 A4 2.08661 0.00014 0.00000 0.01497 0.01436 2.10098 A5 2.10325 -0.00008 0.00000 -0.00302 -0.00300 2.10025 A6 1.62082 -0.00002 0.00000 -0.01218 -0.01199 1.60884 A7 2.02242 -0.00004 0.00000 0.00002 0.00007 2.02249 A8 1.74481 -0.00008 0.00000 -0.02179 -0.02181 1.72300 A9 1.70161 0.00005 0.00000 0.00391 0.00394 1.70554 A10 1.98097 0.00000 0.00000 0.00018 -0.00105 1.97993 A11 1.87160 0.00005 0.00000 0.01026 0.01068 1.88228 A12 1.92430 0.00008 0.00000 -0.00126 -0.00096 1.92335 A13 1.90540 -0.00004 0.00000 0.00057 0.00090 1.90630 A14 1.92097 -0.00009 0.00000 -0.00525 -0.00489 1.91608 A15 1.85564 0.00000 0.00000 -0.00437 -0.00456 1.85108 A16 1.98175 -0.00011 0.00000 -0.00094 -0.00218 1.97958 A17 1.90572 -0.00004 0.00000 -0.00303 -0.00261 1.90312 A18 1.92065 -0.00005 0.00000 -0.00293 -0.00264 1.91801 A19 1.87346 0.00010 0.00000 -0.00441 -0.00414 1.86932 A20 1.92320 0.00010 0.00000 0.00570 0.00617 1.92937 A21 1.85402 0.00001 0.00000 0.00597 0.00579 1.85981 A22 2.09103 0.00005 0.00000 -0.01166 -0.01230 2.07874 A23 2.02190 -0.00001 0.00000 -0.00105 -0.00110 2.02081 A24 1.73966 -0.00002 0.00000 0.01754 0.01751 1.75717 A25 2.10310 -0.00003 0.00000 -0.00136 -0.00145 2.10164 A26 1.61543 -0.00004 0.00000 0.01496 0.01512 1.63055 A27 1.70269 0.00003 0.00000 0.00361 0.00366 1.70635 A28 2.06201 -0.00005 0.00000 -0.00439 -0.00461 2.05740 A29 2.10161 -0.00004 0.00000 -0.00019 -0.00006 2.10154 A30 2.10736 0.00007 0.00000 0.00381 0.00390 2.11126 A31 2.35410 -0.00003 0.00000 -0.00227 -0.00232 2.35178 A32 1.90282 0.00015 0.00000 0.00304 0.00304 1.90586 A33 2.02626 -0.00012 0.00000 -0.00072 -0.00077 2.02549 A34 1.73618 -0.00006 0.00000 0.00899 0.00914 1.74531 A35 1.87231 0.00009 0.00000 0.01511 0.01476 1.88707 A36 1.56176 0.00002 0.00000 0.01190 0.01216 1.57392 A37 1.86789 0.00003 0.00000 -0.00278 -0.00290 1.86499 A38 2.10353 -0.00001 0.00000 -0.00832 -0.00864 2.09489 A39 2.19993 -0.00004 0.00000 -0.00724 -0.00754 2.19239 A40 1.87753 0.00007 0.00000 -0.01201 -0.01236 1.86518 A41 1.73862 0.00003 0.00000 -0.00247 -0.00233 1.73629 A42 1.56525 -0.00005 0.00000 -0.00367 -0.00350 1.56175 A43 1.86677 -0.00002 0.00000 0.00246 0.00249 1.86926 A44 2.19786 -0.00001 0.00000 0.00450 0.00443 2.20229 A45 2.10098 0.00001 0.00000 0.00236 0.00225 2.10323 A46 2.35362 -0.00007 0.00000 0.00045 0.00043 2.35405 A47 1.90288 0.00023 0.00000 0.00312 0.00310 1.90598 A48 2.02669 -0.00016 0.00000 -0.00357 -0.00359 2.02310 A49 1.88433 -0.00039 0.00000 -0.00563 -0.00568 1.87865 D1 0.60264 -0.00001 0.00000 -0.02226 -0.02248 0.58016 D2 -2.95073 0.00002 0.00000 0.01090 0.01081 -2.93992 D3 -1.19784 0.00006 0.00000 0.00759 0.00771 -1.19013 D4 -2.70743 -0.00005 0.00000 -0.01308 -0.01323 -2.72066 D5 0.02238 -0.00001 0.00000 0.02009 0.02006 0.04245 D6 1.77527 0.00003 0.00000 0.01677 0.01696 1.79223 D7 0.00141 0.00003 0.00000 -0.00030 -0.00027 0.00114 D8 2.97698 -0.00005 0.00000 -0.00512 -0.00502 2.97197 D9 -2.97233 0.00005 0.00000 -0.00960 -0.00962 -2.98195 D10 0.00325 -0.00003 0.00000 -0.01442 -0.01437 -0.01112 D11 -0.58661 0.00000 0.00000 0.07344 0.07354 -0.51307 D12 1.51917 -0.00002 0.00000 0.08134 0.08144 1.60061 D13 -2.75084 0.00006 0.00000 0.08120 0.08147 -2.66937 D14 2.94830 -0.00002 0.00000 0.04267 0.04257 2.99088 D15 -1.22910 -0.00004 0.00000 0.05057 0.05047 -1.17863 D16 0.78407 0.00004 0.00000 0.05043 0.05050 0.83457 D17 1.14290 -0.00003 0.00000 0.04996 0.04975 1.19265 D18 -3.03450 -0.00005 0.00000 0.05785 0.05765 -2.97686 D19 -1.02133 0.00003 0.00000 0.05771 0.05768 -0.96365 D20 1.02713 0.00007 0.00000 0.03117 0.03110 1.05823 D21 2.97046 0.00008 0.00000 0.02919 0.02916 2.99962 D22 -1.20446 0.00008 0.00000 0.03066 0.03057 -1.17389 D23 -1.07912 -0.00006 0.00000 0.02218 0.02227 -1.05686 D24 0.86420 -0.00005 0.00000 0.02019 0.02033 0.88453 D25 2.97246 -0.00004 0.00000 0.02166 0.02174 2.99420 D26 -3.13928 -0.00001 0.00000 0.02640 0.02638 -3.11290 D27 -1.19596 0.00000 0.00000 0.02441 0.02444 -1.17152 D28 0.91230 0.00000 0.00000 0.02588 0.02585 0.93816 D29 0.01703 -0.00004 0.00000 -0.09474 -0.09461 -0.07758 D30 2.10673 -0.00001 0.00000 -0.10308 -0.10307 2.00366 D31 -2.14788 -0.00005 0.00000 -0.09929 -0.09909 -2.24697 D32 -2.06958 -0.00008 0.00000 -0.10826 -0.10812 -2.17771 D33 0.02012 -0.00005 0.00000 -0.11660 -0.11658 -0.09646 D34 2.04869 -0.00009 0.00000 -0.11281 -0.11260 1.93609 D35 2.18307 -0.00001 0.00000 -0.10033 -0.10038 2.08269 D36 -2.01042 0.00002 0.00000 -0.10866 -0.10884 -2.11925 D37 0.01816 -0.00002 0.00000 -0.10488 -0.10486 -0.08670 D38 0.56058 0.00001 0.00000 0.07521 0.07521 0.63579 D39 -2.96434 0.00003 0.00000 0.03667 0.03682 -2.92752 D40 -1.16062 0.00005 0.00000 0.04994 0.05020 -1.11043 D41 -1.54738 0.00005 0.00000 0.08266 0.08267 -1.46471 D42 1.21089 0.00007 0.00000 0.04412 0.04427 1.25516 D43 3.01461 0.00009 0.00000 0.05740 0.05765 3.07226 D44 2.72411 -0.00006 0.00000 0.07507 0.07490 2.79901 D45 -0.80081 -0.00005 0.00000 0.03653 0.03650 -0.76431 D46 1.00291 -0.00002 0.00000 0.04981 0.04988 1.05279 D47 -0.59622 -0.00003 0.00000 -0.02406 -0.02378 -0.61999 D48 2.71197 0.00006 0.00000 -0.01882 -0.01861 2.69336 D49 2.94670 -0.00005 0.00000 0.01638 0.01650 2.96321 D50 -0.02830 0.00004 0.00000 0.02161 0.02168 -0.00662 D51 1.19585 -0.00007 0.00000 0.00328 0.00325 1.19910 D52 -1.77915 0.00003 0.00000 0.00852 0.00842 -1.77073 D53 -0.87841 0.00002 0.00000 0.01986 0.01970 -0.85870 D54 1.06357 0.00005 0.00000 0.02496 0.02484 1.08842 D55 -2.98838 0.00003 0.00000 0.02528 0.02520 -2.96318 D56 -2.98715 -0.00003 0.00000 0.02576 0.02582 -2.96134 D57 -1.04517 0.00000 0.00000 0.03085 0.03096 -1.01422 D58 1.18606 -0.00002 0.00000 0.03118 0.03131 1.21738 D59 1.18026 0.00001 0.00000 0.02393 0.02391 1.20417 D60 3.12224 0.00004 0.00000 0.02903 0.02905 -3.13189 D61 -0.92971 0.00002 0.00000 0.02935 0.02941 -0.90030 D62 -1.21174 0.00007 0.00000 0.05283 0.05262 -1.15912 D63 3.12597 -0.00001 0.00000 0.03368 0.03380 -3.12341 D64 0.44694 0.00005 0.00000 0.07052 0.07051 0.51745 D65 1.93354 0.00008 0.00000 0.03697 0.03673 1.97027 D66 -0.01193 0.00000 0.00000 0.01782 0.01790 0.00598 D67 -2.69096 0.00006 0.00000 0.05466 0.05461 -2.63635 D68 0.01316 0.00006 0.00000 -0.01394 -0.01402 -0.00087 D69 -3.12552 0.00007 0.00000 -0.02645 -0.02658 3.13108 D70 0.01030 0.00002 0.00000 -0.03601 -0.03600 -0.02570 D71 -1.84404 -0.00003 0.00000 -0.02934 -0.02937 -1.87341 D72 1.80529 0.00000 0.00000 -0.04847 -0.04859 1.75671 D73 1.86022 0.00000 0.00000 -0.02089 -0.02085 1.83937 D74 0.00588 -0.00006 0.00000 -0.01423 -0.01422 -0.00834 D75 -2.62797 -0.00002 0.00000 -0.03335 -0.03344 -2.66141 D76 -1.77683 -0.00005 0.00000 -0.06063 -0.06046 -1.83728 D77 2.65202 -0.00011 0.00000 -0.05396 -0.05383 2.59819 D78 0.01817 -0.00007 0.00000 -0.07308 -0.07304 -0.05487 D79 1.19136 0.00003 0.00000 0.00733 0.00755 1.19892 D80 -1.94979 0.00001 0.00000 0.01949 0.01978 -1.93001 D81 -3.14004 0.00011 0.00000 -0.00597 -0.00607 3.13708 D82 0.00199 0.00010 0.00000 0.00618 0.00616 0.00815 D83 -0.47235 0.00007 0.00000 0.01262 0.01259 -0.45975 D84 2.66969 0.00005 0.00000 0.02477 0.02482 2.69450 D85 -0.00948 -0.00009 0.00000 0.00503 0.00512 -0.00435 D86 3.13246 -0.00011 0.00000 0.01463 0.01475 -3.13597 Item Value Threshold Converged? Maximum Force 0.001394 0.000450 NO RMS Force 0.000185 0.000300 YES Maximum Displacement 0.177552 0.001800 NO RMS Displacement 0.039095 0.001200 NO Predicted change in Energy=-8.678113D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.324311 -0.700321 -0.655630 2 6 0 -1.395372 -1.352472 0.151297 3 6 0 -0.959829 -0.745456 1.442045 4 6 0 -1.005938 0.772747 1.441779 5 6 0 -1.376688 1.355154 0.117509 6 6 0 -2.318081 0.695333 -0.675007 7 1 0 -2.941126 -1.262863 -1.370987 8 1 0 -1.238913 -2.438901 0.053664 9 1 0 -1.635799 -1.136636 2.252713 10 1 0 -1.780602 1.117045 2.183733 11 1 0 -1.219772 2.441514 0.010360 12 1 0 -2.921343 1.244274 -1.411964 13 1 0 -0.021118 1.185300 1.792265 14 1 0 0.075981 -1.094685 1.705340 15 6 0 1.410869 1.118723 -0.208460 16 6 0 0.280295 0.702976 -1.081865 17 6 0 0.277687 -0.700221 -1.103795 18 6 0 1.409014 -1.151847 -0.257034 19 1 0 -0.049079 1.352700 -1.896321 20 1 0 -0.095567 -1.331099 -1.911972 21 8 0 1.856036 2.190102 0.168191 22 8 0 1.858447 -2.236983 0.071355 23 8 0 2.070079 -0.026779 0.271084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392609 0.000000 3 C 2.502815 1.491374 0.000000 4 C 2.882215 2.516657 1.518904 0.000000 5 C 2.391800 2.707901 2.518080 1.493434 0.000000 6 C 1.395802 2.393256 2.898728 2.491685 1.396304 7 H 1.099387 2.171344 3.479424 3.974961 3.393686 8 H 2.168836 1.101971 2.207542 3.506541 3.797092 9 H 3.020409 2.126109 1.125673 2.167968 3.291694 10 H 3.414735 3.221446 2.166259 1.126561 2.118755 11 H 3.396273 3.800661 3.503437 2.208952 1.102851 12 H 2.170239 3.393444 3.993987 3.469145 2.176590 13 H 3.853888 3.319885 2.175236 1.123793 2.161303 14 H 3.389853 2.155547 1.124361 2.174239 3.260853 15 C 4.178571 3.756490 3.437956 2.946853 2.816492 16 C 2.989129 2.924622 3.163224 2.833380 2.146957 17 C 2.640311 2.190847 2.831040 3.208936 2.907422 18 C 3.781595 2.841049 2.943372 3.524488 3.766360 19 H 3.306189 3.650096 4.046778 3.520630 2.412066 20 H 2.635066 2.438652 3.512742 4.062338 3.602224 21 O 5.148642 4.808509 4.262546 3.438286 3.339192 22 O 4.515008 3.372845 3.470752 4.375070 4.834426 23 O 4.541269 3.712299 3.326859 3.386982 3.716655 6 7 8 9 10 6 C 0.000000 7 H 2.169587 0.000000 8 H 3.393963 2.512016 0.000000 9 H 3.520392 3.853701 2.586354 0.000000 10 H 2.939237 4.432473 4.180356 2.259381 0.000000 11 H 2.173742 4.312028 4.880644 4.243157 2.606204 12 H 1.099258 2.507550 4.306323 4.555349 3.774455 13 H 3.406397 4.952385 4.200070 2.865413 1.803799 14 H 3.821223 4.312193 2.502778 1.797656 2.927031 15 C 3.781798 5.095419 4.443731 4.519536 3.988493 16 C 2.630047 3.784927 3.669988 4.263214 3.883668 17 C 2.978160 3.278523 2.581239 3.888191 4.283322 18 C 4.180671 4.491874 2.960499 3.945877 4.612901 19 H 2.659344 3.934601 4.426555 5.092048 4.438529 20 H 3.252088 2.897331 2.529465 4.444629 5.060390 21 O 4.513155 6.107765 5.569514 5.254077 4.294064 22 O 5.157413 5.105405 3.103984 4.263665 5.380922 23 O 4.546700 5.416317 4.100614 4.346513 4.449079 11 12 13 14 15 11 H 0.000000 12 H 2.520264 0.000000 13 H 2.487978 4.322253 0.000000 14 H 4.129968 4.916530 2.283706 0.000000 15 C 2.952614 4.498028 2.461284 3.216168 0.000000 16 C 2.542768 3.263810 2.929865 3.322927 1.487912 17 C 3.654342 3.756304 3.468665 2.843858 2.322560 18 C 4.460298 5.082052 3.421572 2.373006 2.271090 19 H 2.488266 2.914834 3.692489 4.356294 2.243896 20 H 4.380845 3.855848 4.478748 3.629087 3.342594 21 O 3.090099 5.120042 2.677863 4.039956 1.219791 22 O 5.600668 6.096374 4.266886 2.674311 3.396967 23 O 4.121113 5.418720 2.855912 2.678422 1.405950 16 17 18 19 20 16 C 0.000000 17 C 1.403371 0.000000 18 C 2.322654 1.483533 0.000000 19 H 1.092688 2.224715 3.329572 0.000000 20 H 2.228859 1.091090 2.243817 2.684247 0.000000 21 O 2.501428 3.530311 3.398421 2.931367 4.531522 22 O 3.530416 2.498283 1.219569 4.516218 2.927863 23 O 2.359309 2.357220 1.407727 3.330381 3.340211 21 22 23 21 O 0.000000 22 O 4.428144 0.000000 23 O 2.229565 2.229279 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.295507 -0.755744 -0.635811 2 6 0 -1.350818 -1.370308 0.182254 3 6 0 -0.923080 -0.724994 1.456934 4 6 0 -0.999741 0.791568 1.421852 5 6 0 -1.386760 1.335643 0.085984 6 6 0 -2.317441 0.638933 -0.687381 7 1 0 -2.903367 -1.346930 -1.335565 8 1 0 -1.172862 -2.455349 0.109075 9 1 0 -1.588205 -1.110791 2.279071 10 1 0 -1.778584 1.137336 2.158729 11 1 0 -1.252120 2.422161 -0.046800 12 1 0 -2.934200 1.158482 -1.434406 13 1 0 -0.022208 1.231773 1.758837 14 1 0 0.120463 -1.047208 1.724112 15 6 0 1.403836 1.147659 -0.245468 16 6 0 0.278818 0.689245 -1.104580 17 6 0 0.304380 -0.713854 -1.094146 18 6 0 1.447518 -1.123008 -0.241679 19 1 0 -0.066409 1.313227 -1.932488 20 1 0 -0.058917 -1.370609 -1.886083 21 8 0 1.828658 2.236169 0.104621 22 8 0 1.919848 -2.191033 0.109857 23 8 0 2.087642 0.026997 0.257744 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2239632 0.8821809 0.6774133 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.9012253214 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\Regioselectivity\Exo\guess3 frozen\distance2\KK_exo_distance2_frozen2_DER.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999844 0.012486 -0.000531 -0.012462 Ang= 2.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.500644497587E-01 A.U. after 15 cycles NFock= 14 Conv=0.36D-08 -V/T= 0.9989 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 -0.001258470 -0.000331197 0.000600932 2 6 0.002213484 -0.000225592 0.001040019 3 6 -0.000448823 -0.002032552 -0.001364244 4 6 -0.000649105 0.002246868 -0.001715551 5 6 -0.000802241 0.000351209 0.002228458 6 6 0.001004573 0.000707015 0.000040193 7 1 0.000143341 -0.000207759 -0.000260458 8 1 0.000157334 -0.000142163 0.000216656 9 1 -0.000524103 -0.000276510 -0.000447745 10 1 0.000397954 0.000452546 -0.000087772 11 1 0.000191263 -0.000431670 0.000001178 12 1 0.000073198 0.000227794 0.000070662 13 1 -0.000110098 0.000440392 -0.000662748 14 1 -0.000231702 -0.000694551 0.000313512 15 6 -0.000182709 0.003284628 0.001333717 16 6 -0.000730424 0.007281149 -0.002007344 17 6 -0.002575824 -0.006890461 -0.001332038 18 6 0.000261113 -0.003107777 0.001294505 19 1 -0.000767397 0.000783651 -0.000180589 20 1 -0.000438095 -0.000699711 -0.000637952 21 8 0.001121176 0.002447361 0.000047826 22 8 0.001477171 -0.003185759 0.000190370 23 8 0.001678384 0.000003088 0.001318414 ------------------------------------------------------------------- Cartesian Forces: Max 0.007281149 RMS 0.001688032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008461541 RMS 0.001104090 Search for a saddle point. Step number 17 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 7 12 13 14 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06660 0.00088 0.00442 0.00806 0.01096 Eigenvalues --- 0.01715 0.01820 0.02040 0.02126 0.02325 Eigenvalues --- 0.02767 0.02921 0.03187 0.03689 0.04071 Eigenvalues --- 0.04182 0.04756 0.05021 0.05191 0.05449 Eigenvalues --- 0.06738 0.07019 0.07268 0.07483 0.08224 Eigenvalues --- 0.08656 0.08664 0.08973 0.09710 0.10364 Eigenvalues --- 0.11795 0.12875 0.12943 0.14850 0.15288 Eigenvalues --- 0.15768 0.20056 0.22209 0.24994 0.25010 Eigenvalues --- 0.27396 0.29680 0.30517 0.31175 0.31187 Eigenvalues --- 0.31193 0.31245 0.31615 0.33257 0.33371 Eigenvalues --- 0.33397 0.33802 0.33914 0.33926 0.33971 Eigenvalues --- 0.34354 0.34818 0.42633 0.43364 0.46530 Eigenvalues --- 0.60860 0.94873 0.95327 Eigenvectors required to have negative eigenvalues: R15 R6 D77 D75 R20 1 0.57136 0.54392 0.15472 -0.14899 -0.14574 D64 D67 D84 R1 D83 1 -0.13968 -0.13345 0.12728 -0.11680 0.11657 RFO step: Lambda0=2.209140609D-05 Lambda=-6.63930672D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01878626 RMS(Int)= 0.00024650 Iteration 2 RMS(Cart)= 0.00027911 RMS(Int)= 0.00006533 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00006533 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63165 0.00093 0.00000 0.00230 0.00233 2.63398 R2 2.63768 0.00166 0.00000 0.00257 0.00264 2.64033 R3 2.07754 0.00020 0.00000 0.00021 0.00021 2.07775 R4 2.81829 -0.00166 0.00000 -0.00376 -0.00379 2.81450 R5 2.08242 0.00014 0.00000 0.00056 0.00056 2.08298 R6 4.14010 -0.00060 0.00000 -0.03037 -0.03038 4.10972 R7 2.87031 0.00321 0.00000 0.00653 0.00647 2.87679 R8 2.12721 0.00009 0.00000 0.00065 0.00065 2.12786 R9 2.12473 0.00008 0.00000 -0.00041 -0.00041 2.12433 R10 2.82218 -0.00216 0.00000 -0.00730 -0.00732 2.81486 R11 2.12889 -0.00019 0.00000 -0.00064 -0.00064 2.12825 R12 2.12366 -0.00014 0.00000 0.00008 0.00008 2.12374 R13 2.63863 -0.00031 0.00000 -0.00422 -0.00418 2.63446 R14 2.08409 -0.00040 0.00000 -0.00127 -0.00127 2.08282 R15 4.05716 -0.00008 0.00000 0.03891 0.03890 4.09606 R16 2.07730 0.00003 0.00000 0.00027 0.00027 2.07757 R17 2.81175 0.00294 0.00000 0.00231 0.00233 2.81407 R18 2.30507 0.00257 0.00000 0.00176 0.00176 2.30683 R19 2.65686 0.00428 0.00000 0.00786 0.00784 2.66470 R20 2.65199 0.00846 0.00000 0.01511 0.01512 2.66711 R21 2.06488 0.00083 0.00000 0.00034 0.00034 2.06522 R22 2.80347 0.00371 0.00000 0.00958 0.00958 2.81305 R23 2.06186 0.00103 0.00000 0.00288 0.00288 2.06474 R24 2.30465 0.00343 0.00000 0.00226 0.00226 2.30692 R25 2.66022 0.00418 0.00000 0.00519 0.00516 2.66538 A1 2.06384 0.00015 0.00000 -0.00116 -0.00124 2.06261 A2 2.10791 -0.00026 0.00000 -0.00052 -0.00050 2.10741 A3 2.10030 0.00012 0.00000 0.00012 0.00013 2.10043 A4 2.10098 -0.00083 0.00000 -0.00892 -0.00913 2.09185 A5 2.10025 0.00046 0.00000 0.00231 0.00229 2.10254 A6 1.60884 0.00013 0.00000 0.00676 0.00684 1.61568 A7 2.02249 0.00027 0.00000 -0.00098 -0.00101 2.02149 A8 1.72300 0.00049 0.00000 0.01493 0.01494 1.73794 A9 1.70554 -0.00036 0.00000 -0.00097 -0.00097 1.70457 A10 1.97993 0.00023 0.00000 0.00174 0.00140 1.98133 A11 1.88228 -0.00038 0.00000 -0.00760 -0.00747 1.87481 A12 1.92335 -0.00037 0.00000 0.00020 0.00026 1.92361 A13 1.90630 0.00005 0.00000 -0.00047 -0.00039 1.90591 A14 1.91608 0.00045 0.00000 0.00397 0.00408 1.92016 A15 1.85108 -0.00001 0.00000 0.00196 0.00190 1.85298 A16 1.97958 0.00048 0.00000 0.00220 0.00186 1.98144 A17 1.90312 0.00002 0.00000 0.00134 0.00146 1.90458 A18 1.91801 0.00039 0.00000 0.00310 0.00317 1.92118 A19 1.86932 -0.00041 0.00000 0.00111 0.00117 1.87049 A20 1.92937 -0.00055 0.00000 -0.00475 -0.00461 1.92476 A21 1.85981 0.00002 0.00000 -0.00334 -0.00339 1.85641 A22 2.07874 -0.00049 0.00000 0.00731 0.00706 2.08580 A23 2.02081 0.00023 0.00000 0.00139 0.00132 2.02213 A24 1.75717 0.00030 0.00000 -0.01078 -0.01076 1.74641 A25 2.10164 0.00030 0.00000 0.00252 0.00243 2.10407 A26 1.63055 0.00006 0.00000 -0.01047 -0.01040 1.62015 A27 1.70635 -0.00044 0.00000 -0.00492 -0.00491 1.70144 A28 2.05740 0.00052 0.00000 0.00353 0.00349 2.06089 A29 2.10154 0.00003 0.00000 -0.00044 -0.00041 2.10113 A30 2.11126 -0.00050 0.00000 -0.00268 -0.00267 2.10859 A31 2.35178 0.00014 0.00000 0.00181 0.00176 2.35355 A32 1.90586 -0.00109 0.00000 -0.00326 -0.00325 1.90261 A33 2.02549 0.00095 0.00000 0.00158 0.00154 2.02703 A34 1.74531 0.00036 0.00000 -0.00479 -0.00476 1.74055 A35 1.88707 -0.00063 0.00000 -0.00910 -0.00916 1.87791 A36 1.57392 0.00000 0.00000 -0.01162 -0.01153 1.56239 A37 1.86499 0.00002 0.00000 0.00207 0.00203 1.86701 A38 2.09489 -0.00010 0.00000 0.00609 0.00593 2.10082 A39 2.19239 0.00024 0.00000 0.00603 0.00585 2.19823 A40 1.86518 -0.00058 0.00000 0.00674 0.00666 1.87184 A41 1.73629 0.00036 0.00000 0.00096 0.00098 1.73727 A42 1.56175 0.00018 0.00000 0.00306 0.00310 1.56485 A43 1.86926 0.00008 0.00000 -0.00141 -0.00138 1.86788 A44 2.20229 0.00009 0.00000 -0.00260 -0.00264 2.19965 A45 2.10323 -0.00014 0.00000 -0.00137 -0.00142 2.10181 A46 2.35405 0.00037 0.00000 0.00013 0.00010 2.35415 A47 1.90598 -0.00144 0.00000 -0.00364 -0.00364 1.90233 A48 2.02310 0.00107 0.00000 0.00362 0.00360 2.02670 A49 1.87865 0.00244 0.00000 0.00625 0.00625 1.88490 D1 0.58016 -0.00001 0.00000 0.01536 0.01530 0.59546 D2 -2.93992 -0.00025 0.00000 -0.00806 -0.00809 -2.94801 D3 -1.19013 -0.00053 0.00000 -0.00479 -0.00476 -1.19489 D4 -2.72066 0.00004 0.00000 0.00431 0.00427 -2.71638 D5 0.04245 -0.00020 0.00000 -0.01911 -0.01912 0.02333 D6 1.79223 -0.00048 0.00000 -0.01584 -0.01578 1.77645 D7 0.00114 -0.00022 0.00000 -0.00547 -0.00547 -0.00433 D8 2.97197 0.00007 0.00000 -0.00310 -0.00306 2.96891 D9 -2.98195 -0.00023 0.00000 0.00559 0.00557 -2.97638 D10 -0.01112 0.00006 0.00000 0.00796 0.00798 -0.00314 D11 -0.51307 0.00001 0.00000 -0.03965 -0.03959 -0.55266 D12 1.60061 -0.00005 0.00000 -0.04446 -0.04441 1.55620 D13 -2.66937 -0.00046 0.00000 -0.04628 -0.04618 -2.71555 D14 2.99088 0.00018 0.00000 -0.01802 -0.01805 2.97283 D15 -1.17863 0.00013 0.00000 -0.02283 -0.02287 -1.20150 D16 0.83457 -0.00029 0.00000 -0.02464 -0.02463 0.80994 D17 1.19265 0.00027 0.00000 -0.02461 -0.02465 1.16799 D18 -2.97686 0.00021 0.00000 -0.02942 -0.02947 -3.00633 D19 -0.96365 -0.00021 0.00000 -0.03124 -0.03124 -0.99489 D20 1.05823 -0.00036 0.00000 -0.01230 -0.01231 1.04593 D21 2.99962 -0.00031 0.00000 -0.01145 -0.01143 2.98819 D22 -1.17389 -0.00038 0.00000 -0.01218 -0.01219 -1.18609 D23 -1.05686 0.00040 0.00000 -0.00661 -0.00659 -1.06345 D24 0.88453 0.00045 0.00000 -0.00576 -0.00572 0.87881 D25 2.99420 0.00037 0.00000 -0.00649 -0.00648 2.98773 D26 -3.11290 0.00009 0.00000 -0.00884 -0.00885 -3.12176 D27 -1.17152 0.00014 0.00000 -0.00799 -0.00798 -1.17950 D28 0.93816 0.00006 0.00000 -0.00873 -0.00874 0.92941 D29 -0.07758 0.00016 0.00000 0.05033 0.05038 -0.02720 D30 2.00366 -0.00003 0.00000 0.05406 0.05407 2.05773 D31 -2.24697 0.00023 0.00000 0.05256 0.05263 -2.19434 D32 -2.17771 0.00046 0.00000 0.05919 0.05924 -2.11847 D33 -0.09646 0.00027 0.00000 0.06292 0.06293 -0.03354 D34 1.93609 0.00053 0.00000 0.06142 0.06148 1.99757 D35 2.08269 0.00019 0.00000 0.05487 0.05487 2.13756 D36 -2.11925 0.00000 0.00000 0.05860 0.05856 -2.06069 D37 -0.08670 0.00026 0.00000 0.05710 0.05711 -0.02959 D38 0.63579 -0.00031 0.00000 -0.04193 -0.04191 0.59388 D39 -2.92752 -0.00015 0.00000 -0.01411 -0.01406 -2.94158 D40 -1.11043 -0.00042 0.00000 -0.02523 -0.02516 -1.13558 D41 -1.46471 -0.00036 0.00000 -0.04570 -0.04569 -1.51040 D42 1.25516 -0.00020 0.00000 -0.01788 -0.01783 1.23733 D43 3.07226 -0.00047 0.00000 -0.02901 -0.02893 3.04332 D44 2.79901 0.00014 0.00000 -0.03988 -0.03992 2.75909 D45 -0.76431 0.00030 0.00000 -0.01206 -0.01206 -0.77637 D46 1.05279 0.00003 0.00000 -0.02319 -0.02317 1.02962 D47 -0.61999 0.00031 0.00000 0.01722 0.01731 -0.60268 D48 2.69336 -0.00003 0.00000 0.01459 0.01466 2.70801 D49 2.96321 0.00017 0.00000 -0.01172 -0.01167 2.95154 D50 -0.00662 -0.00017 0.00000 -0.01434 -0.01433 -0.02095 D51 1.19910 0.00060 0.00000 0.00000 0.00002 1.19912 D52 -1.77073 0.00026 0.00000 -0.00262 -0.00264 -1.77337 D53 -0.85870 -0.00026 0.00000 -0.00665 -0.00670 -0.86540 D54 1.08842 -0.00030 0.00000 -0.00929 -0.00933 1.07909 D55 -2.96318 -0.00020 0.00000 -0.00995 -0.00996 -2.97313 D56 -2.96134 0.00018 0.00000 -0.00960 -0.00959 -2.97093 D57 -1.01422 0.00014 0.00000 -0.01224 -0.01222 -1.02644 D58 1.21738 0.00024 0.00000 -0.01290 -0.01285 1.20453 D59 1.20417 -0.00007 0.00000 -0.00936 -0.00938 1.19480 D60 -3.13189 -0.00010 0.00000 -0.01200 -0.01200 3.13929 D61 -0.90030 -0.00001 0.00000 -0.01266 -0.01263 -0.91294 D62 -1.15912 -0.00063 0.00000 -0.02994 -0.02998 -1.18910 D63 -3.12341 -0.00009 0.00000 -0.01875 -0.01872 3.14106 D64 0.51745 -0.00044 0.00000 -0.04506 -0.04508 0.47237 D65 1.97027 -0.00036 0.00000 -0.01563 -0.01567 1.95460 D66 0.00598 0.00018 0.00000 -0.00444 -0.00441 0.00157 D67 -2.63635 -0.00017 0.00000 -0.03075 -0.03077 -2.66711 D68 -0.00087 -0.00022 0.00000 0.00473 0.00471 0.00384 D69 3.13108 -0.00001 0.00000 0.01605 0.01602 -3.13608 D70 -0.02570 -0.00004 0.00000 0.01385 0.01386 -0.01185 D71 -1.87341 -0.00023 0.00000 0.01061 0.01061 -1.86281 D72 1.75671 -0.00024 0.00000 0.02217 0.02214 1.77884 D73 1.83937 0.00011 0.00000 0.00556 0.00556 1.84493 D74 -0.00834 -0.00008 0.00000 0.00231 0.00231 -0.00603 D75 -2.66141 -0.00009 0.00000 0.01387 0.01384 -2.64757 D76 -1.83728 0.00035 0.00000 0.03368 0.03374 -1.80354 D77 2.59819 0.00016 0.00000 0.03044 0.03049 2.62869 D78 -0.05487 0.00015 0.00000 0.04200 0.04202 -0.01285 D79 1.19892 0.00067 0.00000 0.00391 0.00396 1.20287 D80 -1.93001 0.00041 0.00000 -0.00682 -0.00675 -1.93677 D81 3.13708 0.00019 0.00000 0.01120 0.01118 -3.13493 D82 0.00815 -0.00006 0.00000 0.00048 0.00047 0.00862 D83 -0.45975 0.00027 0.00000 0.00002 0.00001 -0.45974 D84 2.69450 0.00001 0.00000 -0.01071 -0.01070 2.68381 D85 -0.00435 0.00017 0.00000 -0.00328 -0.00326 -0.00762 D86 -3.13597 -0.00003 0.00000 -0.01172 -0.01170 3.13552 Item Value Threshold Converged? Maximum Force 0.008462 0.000450 NO RMS Force 0.001104 0.000300 NO Maximum Displacement 0.094427 0.001800 NO RMS Displacement 0.018782 0.001200 NO Predicted change in Energy=-3.425428D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.320814 -0.699929 -0.658967 2 6 0 -1.386708 -1.354240 0.142353 3 6 0 -0.975116 -0.754391 1.441967 4 6 0 -0.995079 0.767808 1.441973 5 6 0 -1.386801 1.357358 0.131335 6 6 0 -2.319606 0.697248 -0.667181 7 1 0 -2.928859 -1.259161 -1.384525 8 1 0 -1.229168 -2.440720 0.043696 9 1 0 -1.685768 -1.134062 2.228566 10 1 0 -1.741871 1.127017 2.204631 11 1 0 -1.226733 2.442690 0.025340 12 1 0 -2.924101 1.249568 -1.400813 13 1 0 0.004570 1.166719 1.765358 14 1 0 0.044421 -1.125851 1.735674 15 6 0 1.411664 1.132794 -0.221585 16 6 0 0.280491 0.705367 -1.090664 17 6 0 0.277483 -0.705980 -1.098556 18 6 0 1.411297 -1.148951 -0.241714 19 1 0 -0.070597 1.352236 -1.898534 20 1 0 -0.086284 -1.343383 -1.907999 21 8 0 1.867178 2.208940 0.131377 22 8 0 1.867297 -2.231045 0.092067 23 8 0 2.067973 -0.012427 0.274503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393840 0.000000 3 C 2.495555 1.489371 0.000000 4 C 2.885443 2.519023 1.522330 0.000000 5 C 2.393614 2.711620 2.519270 1.489559 0.000000 6 C 1.397201 2.394628 2.891957 2.491563 1.394095 7 H 1.099497 2.172239 3.472890 3.979598 3.394399 8 H 2.171585 1.102267 2.205315 3.507796 3.802358 9 H 2.988245 2.119010 1.126017 2.170919 3.270311 10 H 3.445736 3.245885 2.170084 1.126222 2.116054 11 H 3.397255 3.802099 3.505919 2.205843 1.102181 12 H 2.171365 3.394812 3.986952 3.469099 2.173105 13 H 3.843064 3.305305 2.180603 1.123835 2.154597 14 H 3.392647 2.153826 1.124145 2.180084 3.284604 15 C 4.181097 3.761473 3.467794 2.948398 2.829556 16 C 2.987977 2.922647 3.181456 2.836411 2.167541 17 C 2.635228 2.174771 2.832950 3.200899 2.922300 18 C 3.782113 2.831693 2.947105 3.507052 3.774931 19 H 3.288067 3.636259 4.051540 3.514998 2.419253 20 H 2.639553 2.427996 3.515567 4.062678 3.625497 21 O 5.159984 4.825365 4.310175 3.462230 3.363565 22 O 4.522017 3.370440 3.475924 4.359881 4.844308 23 O 4.539326 3.708470 3.342734 3.369575 3.719175 6 7 8 9 10 6 C 0.000000 7 H 2.171014 0.000000 8 H 3.397240 2.514925 0.000000 9 H 3.484365 3.823003 2.586407 0.000000 10 H 2.960706 4.470439 4.202529 2.261901 0.000000 11 H 2.172677 4.311455 4.883445 4.225881 2.597243 12 H 1.099403 2.508786 4.310178 4.515258 3.796302 13 H 3.396976 4.940816 4.183283 2.892300 1.801275 14 H 3.832235 4.312054 2.492729 1.799046 2.913104 15 C 3.782940 5.090581 4.451334 4.553676 3.978862 16 C 2.634370 3.774341 3.669293 4.273986 3.889306 17 C 2.983288 3.266255 2.565942 3.886817 4.283539 18 C 4.184389 4.489445 2.953335 3.961606 4.594247 19 H 2.646371 3.905543 4.416001 5.081674 4.436196 20 H 3.269790 2.891600 2.513851 4.439971 5.075192 21 O 4.522396 6.109636 5.586984 5.310112 4.300485 22 O 5.165414 5.111555 3.103933 4.288621 5.363357 23 O 4.543265 5.410642 4.101344 4.378013 4.420252 11 12 13 14 15 11 H 0.000000 12 H 2.517639 0.000000 13 H 2.484326 4.313771 0.000000 14 H 4.156388 4.928721 2.293109 0.000000 15 C 2.956001 4.494783 2.434956 3.286593 0.000000 16 C 2.556458 3.265234 2.906173 3.375985 1.489142 17 C 3.666051 3.763731 3.432709 2.874624 2.331638 18 C 4.464348 5.088426 3.371876 2.403944 2.281834 19 H 2.495401 2.898405 3.669356 4.400183 2.248868 20 H 4.401451 3.877349 4.449992 3.652500 3.349522 21 O 3.104540 5.120972 2.688015 4.125172 1.220724 22 O 5.605467 6.107442 4.220717 2.691797 3.409016 23 O 4.116402 5.414805 2.805470 2.733038 1.410097 16 17 18 19 20 16 C 0.000000 17 C 1.411373 0.000000 18 C 2.331938 1.488601 0.000000 19 H 1.092866 2.235482 3.346192 0.000000 20 H 2.236055 1.092615 2.248791 2.695682 0.000000 21 O 2.504335 3.540710 3.409173 2.934186 4.538069 22 O 3.541090 2.504178 1.220767 4.534074 2.933374 23 O 2.360932 2.360543 1.410458 3.340341 3.342991 21 22 23 21 O 0.000000 22 O 4.440159 0.000000 23 O 2.235011 2.235133 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.299071 -0.728119 -0.652777 2 6 0 -1.356755 -1.364428 0.153412 3 6 0 -0.949337 -0.747199 1.446187 4 6 0 -0.985385 0.774627 1.430912 5 6 0 -1.385522 1.346769 0.115112 6 6 0 -2.312642 0.668839 -0.675051 7 1 0 -2.902393 -1.301020 -1.371582 8 1 0 -1.187908 -2.450125 0.065411 9 1 0 -1.654612 -1.126398 2.237837 10 1 0 -1.734647 1.133607 2.191252 11 1 0 -1.237112 2.432606 -0.002086 12 1 0 -2.924174 1.207328 -1.413120 13 1 0 0.010535 1.187302 1.748477 14 1 0 0.074561 -1.104903 1.741790 15 6 0 1.414562 1.148197 -0.240540 16 6 0 0.286507 0.700121 -1.103248 17 6 0 0.298401 -0.711188 -1.096933 18 6 0 1.438274 -1.133512 -0.237709 19 1 0 -0.072757 1.335073 -1.916956 20 1 0 -0.059972 -1.360520 -1.899270 21 8 0 1.859271 2.232592 0.100760 22 8 0 1.906245 -2.207315 0.106127 23 8 0 2.083771 0.015023 0.265871 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2192281 0.8805585 0.6749664 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.4670896005 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\Regioselectivity\Exo\guess3 frozen\distance2\KK_exo_distance2_frozen2_DER.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 -0.004679 0.000655 0.003880 Ang= -0.70 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.503885377449E-01 A.U. after 14 cycles NFock= 13 Conv=0.79D-08 -V/T= 0.9989 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 -0.000150478 0.000298285 -0.000182837 2 6 0.000100653 -0.000070729 -0.000082532 3 6 0.000160137 0.000233432 0.000210207 4 6 0.000106665 -0.000229883 0.000190958 5 6 -0.000064418 0.000146576 0.000156728 6 6 -0.000161723 -0.000459428 -0.000247761 7 1 -0.000027403 -0.000023922 -0.000009220 8 1 0.000077859 0.000007381 -0.000071005 9 1 -0.000177800 0.000088724 -0.000038792 10 1 0.000108009 0.000029302 0.000158121 11 1 -0.000030041 0.000047265 -0.000043767 12 1 -0.000031967 0.000013458 -0.000013850 13 1 0.000111471 -0.000096971 -0.000129485 14 1 -0.000016241 0.000001214 0.000085127 15 6 -0.000062504 -0.000775889 -0.000325874 16 6 0.000526383 -0.001342352 0.000296840 17 6 0.000542706 0.001298043 0.000265488 18 6 -0.000312532 0.000768775 0.000092487 19 1 0.000030964 -0.000137714 0.000139527 20 1 0.000054423 0.000148107 0.000109021 21 8 -0.000128723 -0.000647088 -0.000217152 22 8 -0.000089208 0.000742700 -0.000356915 23 8 -0.000566234 -0.000039285 0.000014687 ------------------------------------------------------------------- Cartesian Forces: Max 0.001342352 RMS 0.000342175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001718146 RMS 0.000239313 Search for a saddle point. Step number 18 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 7 8 10 11 12 13 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 --- -0.06793 -0.00113 0.00597 0.00756 0.01020 Eigenvalues --- 0.01665 0.01851 0.02039 0.02114 0.02316 Eigenvalues --- 0.02786 0.02973 0.03266 0.03685 0.04086 Eigenvalues --- 0.04192 0.04740 0.05013 0.05195 0.05447 Eigenvalues --- 0.06761 0.07031 0.07277 0.07492 0.08232 Eigenvalues --- 0.08682 0.08694 0.09004 0.09705 0.10368 Eigenvalues --- 0.11810 0.12885 0.12925 0.14834 0.15276 Eigenvalues --- 0.15756 0.20070 0.22214 0.24996 0.25015 Eigenvalues --- 0.27396 0.29724 0.30774 0.31175 0.31188 Eigenvalues --- 0.31194 0.31251 0.31632 0.33262 0.33373 Eigenvalues --- 0.33420 0.33813 0.33915 0.33926 0.33977 Eigenvalues --- 0.34425 0.34930 0.43318 0.43387 0.46567 Eigenvalues --- 0.61348 0.94874 0.95470 Eigenvectors required to have negative eigenvalues: R15 R6 D77 R20 D75 1 0.57925 0.53426 0.15728 -0.15142 -0.14659 D64 D67 D84 R1 R13 1 -0.14445 -0.13562 0.12549 -0.11794 -0.11370 RFO step: Lambda0=5.566913036D-07 Lambda=-1.28974718D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06366244 RMS(Int)= 0.00226062 Iteration 2 RMS(Cart)= 0.00267142 RMS(Int)= 0.00055180 Iteration 3 RMS(Cart)= 0.00000321 RMS(Int)= 0.00055179 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00055179 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63398 0.00018 0.00000 0.01307 0.01348 2.64746 R2 2.64033 -0.00036 0.00000 -0.00642 -0.00559 2.63474 R3 2.07775 0.00003 0.00000 0.00022 0.00022 2.07797 R4 2.81450 0.00023 0.00000 0.00942 0.00915 2.82365 R5 2.08298 0.00001 0.00000 0.00110 0.00110 2.08409 R6 4.10972 -0.00001 0.00000 -0.10229 -0.10227 4.00745 R7 2.87679 -0.00035 0.00000 -0.00273 -0.00336 2.87343 R8 2.12786 0.00006 0.00000 0.00211 0.00211 2.12997 R9 2.12433 0.00001 0.00000 -0.00101 -0.00101 2.12331 R10 2.81486 0.00023 0.00000 0.00197 0.00174 2.81660 R11 2.12825 0.00004 0.00000 0.00048 0.00048 2.12873 R12 2.12374 0.00003 0.00000 0.00203 0.00203 2.12577 R13 2.63446 0.00033 0.00000 0.00617 0.00653 2.64099 R14 2.08282 0.00005 0.00000 0.00029 0.00029 2.08311 R15 4.09606 0.00010 0.00000 0.08309 0.08296 4.17901 R16 2.07757 0.00003 0.00000 0.00130 0.00130 2.07887 R17 2.81407 -0.00078 0.00000 -0.02104 -0.02110 2.79297 R18 2.30683 -0.00068 0.00000 -0.00423 -0.00423 2.30260 R19 2.66470 -0.00095 0.00000 -0.00986 -0.00985 2.65485 R20 2.66711 -0.00172 0.00000 -0.02659 -0.02683 2.64028 R21 2.06522 -0.00019 0.00000 -0.00618 -0.00618 2.05903 R22 2.81305 -0.00081 0.00000 -0.00678 -0.00675 2.80630 R23 2.06474 -0.00019 0.00000 -0.00032 -0.00032 2.06443 R24 2.30692 -0.00079 0.00000 -0.00517 -0.00517 2.30174 R25 2.66538 -0.00099 0.00000 -0.01727 -0.01721 2.64817 A1 2.06261 -0.00008 0.00000 -0.00770 -0.00826 2.05435 A2 2.10741 0.00004 0.00000 0.00447 0.00470 2.11211 A3 2.10043 0.00004 0.00000 0.00515 0.00544 2.10587 A4 2.09185 0.00014 0.00000 -0.01707 -0.01876 2.07309 A5 2.10254 -0.00008 0.00000 -0.00211 -0.00230 2.10024 A6 1.61568 0.00000 0.00000 0.02719 0.02741 1.64309 A7 2.02149 -0.00005 0.00000 -0.00368 -0.00385 2.01764 A8 1.73794 -0.00013 0.00000 0.02814 0.02821 1.76615 A9 1.70457 0.00008 0.00000 0.00325 0.00348 1.70805 A10 1.98133 -0.00002 0.00000 0.00054 -0.00253 1.97880 A11 1.87481 0.00003 0.00000 -0.00822 -0.00748 1.86734 A12 1.92361 0.00001 0.00000 0.00156 0.00268 1.92628 A13 1.90591 0.00000 0.00000 -0.00109 0.00003 1.90594 A14 1.92016 -0.00005 0.00000 -0.00227 -0.00160 1.91856 A15 1.85298 0.00003 0.00000 0.01002 0.00957 1.86255 A16 1.98144 -0.00010 0.00000 -0.00164 -0.00452 1.97692 A17 1.90458 0.00003 0.00000 0.00446 0.00542 1.91000 A18 1.92118 -0.00004 0.00000 -0.00460 -0.00395 1.91723 A19 1.87049 0.00008 0.00000 0.01487 0.01583 1.88631 A20 1.92476 0.00005 0.00000 -0.00593 -0.00519 1.91957 A21 1.85641 -0.00001 0.00000 -0.00685 -0.00724 1.84917 A22 2.08580 0.00015 0.00000 0.02217 0.02067 2.10647 A23 2.02213 -0.00005 0.00000 0.00206 0.00188 2.02400 A24 1.74641 -0.00014 0.00000 -0.03593 -0.03605 1.71037 A25 2.10407 -0.00007 0.00000 -0.00249 -0.00251 2.10156 A26 1.62015 -0.00004 0.00000 -0.01924 -0.01890 1.60126 A27 1.70144 0.00010 0.00000 0.00058 0.00083 1.70227 A28 2.06089 -0.00007 0.00000 0.00385 0.00322 2.06411 A29 2.10113 0.00002 0.00000 0.00025 0.00053 2.10166 A30 2.10859 0.00004 0.00000 -0.00183 -0.00156 2.10703 A31 2.35355 -0.00004 0.00000 0.00129 0.00140 2.35495 A32 1.90261 0.00031 0.00000 0.00787 0.00764 1.91025 A33 2.02703 -0.00027 0.00000 -0.00915 -0.00904 2.01799 A34 1.74055 -0.00006 0.00000 -0.00995 -0.00953 1.73103 A35 1.87791 0.00014 0.00000 -0.01840 -0.01939 1.85852 A36 1.56239 -0.00001 0.00000 -0.01323 -0.01267 1.54972 A37 1.86701 -0.00004 0.00000 0.00337 0.00325 1.87027 A38 2.10082 0.00005 0.00000 0.00895 0.00860 2.10942 A39 2.19823 -0.00004 0.00000 0.00930 0.00879 2.20702 A40 1.87184 0.00017 0.00000 0.02559 0.02462 1.89646 A41 1.73727 -0.00009 0.00000 0.00461 0.00527 1.74254 A42 1.56485 -0.00004 0.00000 0.01954 0.02010 1.58494 A43 1.86788 -0.00005 0.00000 -0.00678 -0.00694 1.86094 A44 2.19965 -0.00005 0.00000 -0.01246 -0.01319 2.18646 A45 2.10181 0.00008 0.00000 -0.00644 -0.00704 2.09477 A46 2.35415 -0.00007 0.00000 -0.00502 -0.00498 2.34917 A47 1.90233 0.00034 0.00000 0.00987 0.00978 1.91211 A48 2.02670 -0.00027 0.00000 -0.00484 -0.00480 2.02190 A49 1.88490 -0.00056 0.00000 -0.01422 -0.01435 1.87055 D1 0.59546 0.00001 0.00000 0.03234 0.03164 0.62710 D2 -2.94801 0.00005 0.00000 -0.03374 -0.03410 -2.98211 D3 -1.19489 0.00013 0.00000 -0.01377 -0.01372 -1.20861 D4 -2.71638 -0.00003 0.00000 0.04555 0.04506 -2.67133 D5 0.02333 0.00001 0.00000 -0.02053 -0.02069 0.00264 D6 1.77645 0.00009 0.00000 -0.00056 -0.00030 1.77615 D7 -0.00433 0.00001 0.00000 0.01123 0.01116 0.00683 D8 2.96891 -0.00005 0.00000 0.02612 0.02625 2.99516 D9 -2.97638 0.00006 0.00000 -0.00186 -0.00214 -2.97852 D10 -0.00314 -0.00001 0.00000 0.01303 0.01295 0.00981 D11 -0.55266 -0.00007 0.00000 -0.11955 -0.11960 -0.67226 D12 1.55620 -0.00006 0.00000 -0.12629 -0.12626 1.42994 D13 -2.71555 0.00000 0.00000 -0.11816 -0.11768 -2.83323 D14 2.97283 -0.00010 0.00000 -0.05696 -0.05745 2.91538 D15 -1.20150 -0.00009 0.00000 -0.06370 -0.06411 -1.26560 D16 0.80994 -0.00003 0.00000 -0.05557 -0.05553 0.75441 D17 1.16799 -0.00011 0.00000 -0.07476 -0.07555 1.09245 D18 -3.00633 -0.00010 0.00000 -0.08151 -0.08221 -3.08854 D19 -0.99489 -0.00004 0.00000 -0.07338 -0.07363 -1.06853 D20 1.04593 0.00006 0.00000 -0.05097 -0.05127 0.99466 D21 2.98819 0.00002 0.00000 -0.04880 -0.04906 2.93913 D22 -1.18609 0.00008 0.00000 -0.05118 -0.05164 -1.23773 D23 -1.06345 -0.00007 0.00000 -0.04384 -0.04368 -1.10713 D24 0.87881 -0.00011 0.00000 -0.04168 -0.04147 0.83734 D25 2.98773 -0.00004 0.00000 -0.04405 -0.04405 2.94367 D26 -3.12176 -0.00001 0.00000 -0.04766 -0.04773 3.11369 D27 -1.17950 -0.00005 0.00000 -0.04550 -0.04552 -1.22502 D28 0.92941 0.00002 0.00000 -0.04787 -0.04811 0.88131 D29 -0.02720 0.00006 0.00000 0.14990 0.14961 0.12241 D30 2.05773 0.00012 0.00000 0.17078 0.17057 2.22830 D31 -2.19434 0.00010 0.00000 0.16248 0.16271 -2.03164 D32 -2.11847 0.00003 0.00000 0.16076 0.16069 -1.95777 D33 -0.03354 0.00009 0.00000 0.18164 0.18165 0.14812 D34 1.99757 0.00007 0.00000 0.17334 0.17379 2.17136 D35 2.13756 0.00002 0.00000 0.15059 0.15004 2.28760 D36 -2.06069 0.00008 0.00000 0.17147 0.17100 -1.88970 D37 -0.02959 0.00006 0.00000 0.16318 0.16313 0.13355 D38 0.59388 -0.00003 0.00000 -0.11184 -0.11192 0.48196 D39 -2.94158 0.00003 0.00000 -0.05535 -0.05486 -2.99644 D40 -1.13558 0.00005 0.00000 -0.07350 -0.07269 -1.20827 D41 -1.51040 -0.00007 0.00000 -0.12664 -0.12690 -1.63729 D42 1.23733 0.00000 0.00000 -0.07016 -0.06984 1.16749 D43 3.04332 0.00002 0.00000 -0.08831 -0.08766 2.95566 D44 2.75909 -0.00012 0.00000 -0.12372 -0.12437 2.63472 D45 -0.77637 -0.00006 0.00000 -0.06723 -0.06731 -0.84368 D46 1.02962 -0.00004 0.00000 -0.08539 -0.08514 0.94449 D47 -0.60268 -0.00001 0.00000 0.02434 0.02497 -0.57771 D48 2.70801 0.00005 0.00000 0.00917 0.00962 2.71763 D49 2.95154 -0.00009 0.00000 -0.03625 -0.03594 2.91560 D50 -0.02095 -0.00002 0.00000 -0.05141 -0.05129 -0.07224 D51 1.19912 -0.00017 0.00000 -0.02481 -0.02512 1.17401 D52 -1.77337 -0.00010 0.00000 -0.03997 -0.04046 -1.81383 D53 -0.86540 0.00010 0.00000 -0.03258 -0.03266 -0.89807 D54 1.07909 0.00007 0.00000 -0.03863 -0.03865 1.04044 D55 -2.97313 0.00005 0.00000 -0.03820 -0.03828 -3.01142 D56 -2.97093 -0.00002 0.00000 -0.04500 -0.04473 -3.01566 D57 -1.02644 -0.00004 0.00000 -0.05106 -0.05071 -1.07715 D58 1.20453 -0.00006 0.00000 -0.05063 -0.05034 1.15418 D59 1.19480 0.00005 0.00000 -0.03901 -0.03891 1.15588 D60 3.13929 0.00002 0.00000 -0.04507 -0.04489 3.09439 D61 -0.91294 0.00000 0.00000 -0.04464 -0.04453 -0.95746 D62 -1.18910 0.00003 0.00000 -0.05833 -0.05900 -1.24810 D63 3.14106 -0.00008 0.00000 -0.03534 -0.03513 3.10593 D64 0.47237 -0.00001 0.00000 -0.07794 -0.07791 0.39447 D65 1.95460 -0.00001 0.00000 -0.06004 -0.06099 1.89361 D66 0.00157 -0.00013 0.00000 -0.03706 -0.03712 -0.03555 D67 -2.66711 -0.00005 0.00000 -0.07966 -0.07990 -2.74701 D68 0.00384 0.00016 0.00000 0.02695 0.02663 0.03047 D69 -3.13608 0.00012 0.00000 0.02559 0.02505 -3.11103 D70 -0.01185 0.00002 0.00000 0.06165 0.06169 0.04985 D71 -1.86281 0.00008 0.00000 0.04882 0.04860 -1.81421 D72 1.77884 0.00009 0.00000 0.10243 0.10188 1.88072 D73 1.84493 0.00000 0.00000 0.04428 0.04445 1.88937 D74 -0.00603 0.00005 0.00000 0.03145 0.03135 0.02532 D75 -2.64757 0.00006 0.00000 0.08506 0.08463 -2.56294 D76 -1.80354 -0.00005 0.00000 0.08968 0.09012 -1.71342 D77 2.62869 0.00000 0.00000 0.07684 0.07703 2.70571 D78 -0.01285 0.00001 0.00000 0.13046 0.13031 0.11746 D79 1.20287 0.00001 0.00000 -0.03729 -0.03662 1.16625 D80 -1.93677 -0.00008 0.00000 -0.04362 -0.04287 -1.97963 D81 -3.13493 0.00014 0.00000 -0.00966 -0.00986 3.13840 D82 0.00862 0.00005 0.00000 -0.01599 -0.01610 -0.00749 D83 -0.45974 0.00009 0.00000 -0.06172 -0.06188 -0.52163 D84 2.68381 0.00000 0.00000 -0.06804 -0.06813 2.61567 D85 -0.00762 -0.00013 0.00000 -0.00730 -0.00697 -0.01459 D86 3.13552 -0.00020 0.00000 -0.01229 -0.01191 3.12361 Item Value Threshold Converged? Maximum Force 0.001718 0.000450 NO RMS Force 0.000239 0.000300 YES Maximum Displacement 0.281908 0.001800 NO RMS Displacement 0.063598 0.001200 NO Predicted change in Energy=-6.607787D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.314499 -0.691173 -0.689150 2 6 0 -1.364320 -1.353243 0.099238 3 6 0 -1.014704 -0.782762 1.435272 4 6 0 -0.946113 0.736222 1.443468 5 6 0 -1.401786 1.353114 0.165447 6 6 0 -2.332911 0.702358 -0.648600 7 1 0 -2.920617 -1.238742 -1.425315 8 1 0 -1.208866 -2.439546 -0.010579 9 1 0 -1.811435 -1.121779 2.156877 10 1 0 -1.592692 1.136137 2.274702 11 1 0 -1.238262 2.438922 0.068361 12 1 0 -2.962634 1.271635 -1.348293 13 1 0 0.101953 1.069975 1.679232 14 1 0 -0.043060 -1.211929 1.801631 15 6 0 1.405920 1.156926 -0.277383 16 6 0 0.278103 0.691614 -1.111603 17 6 0 0.282550 -0.704901 -1.068936 18 6 0 1.399718 -1.099031 -0.173445 19 1 0 -0.117313 1.313537 -1.914143 20 1 0 -0.019581 -1.362059 -1.887656 21 8 0 1.875047 2.245207 0.005940 22 8 0 1.849437 -2.161927 0.215918 23 8 0 2.050934 0.049051 0.297317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400975 0.000000 3 C 2.492192 1.494211 0.000000 4 C 2.908263 2.519467 1.520554 0.000000 5 C 2.396350 2.707426 2.514807 1.490480 0.000000 6 C 1.394243 2.392264 2.878502 2.510199 1.397551 7 H 1.099613 2.181612 3.467475 4.003631 3.399278 8 H 2.177082 1.102851 2.207514 3.502684 3.801641 9 H 2.922047 2.118340 1.127132 2.170231 3.202920 10 H 3.555908 3.313881 2.172760 1.126475 2.128962 11 H 3.395527 3.794385 3.506804 2.208044 1.102336 12 H 2.169601 3.397049 3.970292 3.485248 2.175844 13 H 3.814461 3.243196 2.176941 1.124908 2.152426 14 H 3.410954 2.159592 1.123608 2.176942 3.332068 15 C 4.174511 3.757263 3.543303 2.944551 2.849175 16 C 2.968526 2.888793 3.214297 2.833563 2.211439 17 C 2.624707 2.120651 2.821346 3.146208 2.931913 18 C 3.771963 2.789066 2.918464 3.389024 3.738487 19 H 3.216690 3.566573 4.051958 3.506245 2.444613 20 H 2.674538 2.399198 3.516775 4.044457 3.673947 21 O 5.163116 4.842628 4.422923 3.507487 3.399839 22 O 4.507840 3.315994 3.404735 4.209661 4.788372 23 O 4.536304 3.697245 3.374165 3.281487 3.693135 6 7 8 9 10 6 C 0.000000 7 H 2.171763 0.000000 8 H 3.397368 2.524579 0.000000 9 H 3.386755 3.751807 2.607195 0.000000 10 H 3.046601 4.592772 4.260908 2.271545 0.000000 11 H 2.174383 4.311217 4.879195 4.167615 2.586660 12 H 1.100090 2.511910 4.317180 4.397716 3.875719 13 H 3.388584 4.909614 4.109798 2.948387 1.797437 14 H 3.861547 4.323683 2.479970 1.805956 2.852818 15 C 3.784612 5.076997 4.454537 4.633518 3.937669 16 C 2.651769 3.749199 3.636961 4.282233 3.894166 17 C 2.999616 3.266844 2.520602 3.868389 4.252748 18 C 4.171725 4.500221 2.937383 3.967672 4.465861 19 H 2.623740 3.822511 4.347490 5.037263 4.444618 20 H 3.338948 2.940234 2.469573 4.430205 5.103027 21 O 4.529427 6.097932 5.608716 5.436292 4.289817 22 O 5.142329 5.128287 3.079219 4.272144 5.192693 23 O 4.532070 5.416843 4.112688 4.443726 4.285769 11 12 13 14 15 11 H 0.000000 12 H 2.518517 0.000000 13 H 2.503017 4.312571 0.000000 14 H 4.214433 4.961252 2.289781 0.000000 15 C 2.958843 4.499364 2.352920 3.468907 0.000000 16 C 2.597068 3.300730 2.821868 3.494789 1.477975 17 C 3.672865 3.809981 3.276466 2.933130 2.314069 18 C 4.419787 5.102004 3.133878 2.448526 2.258358 19 H 2.540342 2.901343 3.608288 4.493381 2.241373 20 H 4.445070 3.986078 4.318825 3.692415 3.312147 21 O 3.119955 5.117123 2.706462 4.342284 1.218486 22 O 5.542876 6.114911 3.954767 2.645472 3.384499 23 O 4.072188 5.416513 2.598173 2.870164 1.404888 16 17 18 19 20 16 C 0.000000 17 C 1.397174 0.000000 18 C 2.311833 1.485028 0.000000 19 H 1.089593 2.224490 3.339446 0.000000 20 H 2.215501 1.092447 2.241007 2.677512 0.000000 21 O 2.492546 3.520588 3.382608 2.919628 4.493071 22 O 3.517684 2.495778 1.218031 4.525938 2.925412 23 O 2.353906 2.358447 1.401353 3.345262 3.324510 21 22 23 21 O 0.000000 22 O 4.412207 0.000000 23 O 2.222372 2.221632 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.325578 -0.581501 -0.710565 2 6 0 -1.396186 -1.315570 0.037836 3 6 0 -1.017572 -0.823485 1.396942 4 6 0 -0.892153 0.689750 1.477404 5 6 0 -1.331981 1.383979 0.233970 6 6 0 -2.291602 0.808181 -0.603129 7 1 0 -2.956103 -1.070108 -1.467434 8 1 0 -1.282134 -2.400337 -0.125117 9 1 0 -1.822144 -1.167098 2.107589 10 1 0 -1.518386 1.072852 2.331810 11 1 0 -1.128527 2.466392 0.187780 12 1 0 -2.903716 1.433472 -1.269858 13 1 0 0.169043 0.972659 1.720806 14 1 0 -0.060513 -1.305544 1.734809 15 6 0 1.463749 1.105368 -0.239386 16 6 0 0.314396 0.722938 -1.086230 17 6 0 0.266846 -0.673214 -1.110582 18 6 0 1.373766 -1.151193 -0.243650 19 1 0 -0.062217 1.397043 -1.854967 20 1 0 -0.064498 -1.278503 -1.957505 21 8 0 1.974931 2.160587 0.092147 22 8 0 1.785701 -2.247561 0.090843 23 8 0 2.070253 -0.052069 0.276564 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2297647 0.8837987 0.6798296 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.4114190817 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\Regioselectivity\Exo\guess3 frozen\distance2\KK_exo_distance2_frozen2_DER.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999562 -0.020994 -0.001669 0.020770 Ang= -3.39 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.492246744805E-01 A.U. after 15 cycles NFock= 14 Conv=0.67D-08 -V/T= 0.9990 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 0.001893941 -0.001659793 0.002573747 2 6 -0.002537032 0.000813943 0.000552524 3 6 -0.000968525 -0.001197109 -0.001599623 4 6 -0.001083649 0.001088002 -0.001376952 5 6 0.000632891 -0.002433708 -0.003297905 6 6 0.001865609 0.003000809 0.003318030 7 1 0.000653976 0.000054132 0.000151057 8 1 0.000068810 0.000294296 -0.000180401 9 1 0.000840309 0.000025385 -0.000194338 10 1 -0.000388638 -0.000328244 -0.001008988 11 1 -0.000532197 -0.000312141 0.000311162 12 1 0.000804376 0.000046589 0.000025683 13 1 -0.000553779 0.000392167 0.000813654 14 1 -0.000200568 -0.000187069 -0.000165529 15 6 0.001509676 0.007850358 0.001470117 16 6 -0.007065064 0.014710031 -0.002320615 17 6 -0.004347364 -0.014105958 -0.003129327 18 6 0.002058603 -0.007317825 0.000603664 19 1 -0.000097088 0.001244994 -0.001730446 20 1 -0.001038209 -0.001715895 -0.000708986 21 8 0.002218310 0.007260261 0.001179394 22 8 0.002422042 -0.007884568 0.002108459 23 8 0.003843571 0.000361342 0.002605618 ------------------------------------------------------------------- Cartesian Forces: Max 0.014710031 RMS 0.003532561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017722525 RMS 0.002462661 Search for a saddle point. Step number 19 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 8 10 11 12 15 16 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06832 -0.00083 0.00611 0.00810 0.01011 Eigenvalues --- 0.01659 0.01846 0.02041 0.02102 0.02306 Eigenvalues --- 0.02750 0.03047 0.03259 0.03714 0.04071 Eigenvalues --- 0.04142 0.04726 0.05022 0.05227 0.05456 Eigenvalues --- 0.06738 0.07016 0.07316 0.07485 0.08213 Eigenvalues --- 0.08626 0.08682 0.08984 0.09724 0.10377 Eigenvalues --- 0.11775 0.12864 0.12949 0.14841 0.15305 Eigenvalues --- 0.15786 0.20037 0.22244 0.24997 0.25024 Eigenvalues --- 0.27412 0.29696 0.31167 0.31178 0.31190 Eigenvalues --- 0.31202 0.31372 0.31598 0.33287 0.33376 Eigenvalues --- 0.33492 0.33820 0.33915 0.33928 0.33988 Eigenvalues --- 0.34469 0.35001 0.43342 0.44549 0.46585 Eigenvalues --- 0.61534 0.94875 0.95766 Eigenvectors required to have negative eigenvalues: R15 R6 D75 D77 R20 1 0.57240 0.53717 -0.15279 0.15275 -0.15261 D64 D84 D67 D83 R1 1 -0.13696 0.13310 -0.13060 0.12195 -0.11748 RFO step: Lambda0=1.063565356D-04 Lambda=-2.88836810D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09605236 RMS(Int)= 0.00330953 Iteration 2 RMS(Cart)= 0.00434206 RMS(Int)= 0.00086556 Iteration 3 RMS(Cart)= 0.00000738 RMS(Int)= 0.00086554 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00086554 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64746 -0.00290 0.00000 -0.02926 -0.02911 2.61834 R2 2.63474 0.00217 0.00000 0.01186 0.01212 2.64686 R3 2.07797 -0.00049 0.00000 -0.00197 -0.00197 2.07600 R4 2.82365 -0.00185 0.00000 -0.01249 -0.01195 2.81170 R5 2.08409 -0.00026 0.00000 -0.00364 -0.00364 2.08045 R6 4.00745 -0.00016 0.00000 0.13186 0.13142 4.13887 R7 2.87343 0.00194 0.00000 -0.00188 -0.00129 2.87214 R8 2.12997 -0.00073 0.00000 -0.00300 -0.00300 2.12697 R9 2.12331 -0.00016 0.00000 -0.00156 -0.00156 2.12175 R10 2.81660 -0.00137 0.00000 0.00109 0.00105 2.81765 R11 2.12873 -0.00064 0.00000 -0.00391 -0.00391 2.12482 R12 2.12577 -0.00023 0.00000 0.00003 0.00003 2.12580 R13 2.64099 -0.00423 0.00000 -0.02440 -0.02428 2.61671 R14 2.08311 -0.00041 0.00000 0.00079 0.00079 2.08390 R15 4.17901 -0.00177 0.00000 -0.05280 -0.05290 4.12611 R16 2.07887 -0.00045 0.00000 -0.00203 -0.00203 2.07684 R17 2.79297 0.00816 0.00000 0.03747 0.03765 2.83062 R18 2.30260 0.00761 0.00000 0.01091 0.01091 2.31351 R19 2.65485 0.00997 0.00000 0.02968 0.03013 2.68498 R20 2.64028 0.01772 0.00000 0.05783 0.05662 2.69690 R21 2.05903 0.00202 0.00000 0.00954 0.00954 2.06857 R22 2.80630 0.00812 0.00000 0.02808 0.02772 2.83401 R23 2.06443 0.00185 0.00000 0.00459 0.00459 2.06902 R24 2.30174 0.00845 0.00000 0.01315 0.01315 2.31490 R25 2.64817 0.01023 0.00000 0.03353 0.03363 2.68181 A1 2.05435 0.00105 0.00000 0.01006 0.00955 2.06390 A2 2.11211 -0.00082 0.00000 -0.00310 -0.00299 2.10911 A3 2.10587 -0.00018 0.00000 -0.00289 -0.00294 2.10293 A4 2.07309 -0.00155 0.00000 -0.00304 -0.00364 2.06944 A5 2.10024 0.00075 0.00000 0.00733 0.00659 2.10683 A6 1.64309 -0.00010 0.00000 -0.00969 -0.00995 1.63314 A7 2.01764 0.00070 0.00000 0.02362 0.02303 2.04067 A8 1.76615 0.00142 0.00000 -0.02536 -0.02694 1.73921 A9 1.70805 -0.00110 0.00000 -0.02745 -0.02583 1.68222 A10 1.97880 0.00035 0.00000 -0.00515 -0.00635 1.97244 A11 1.86734 -0.00024 0.00000 -0.00304 -0.00255 1.86478 A12 1.92628 -0.00007 0.00000 0.00446 0.00467 1.93095 A13 1.90594 -0.00047 0.00000 -0.00466 -0.00412 1.90182 A14 1.91856 0.00046 0.00000 0.00424 0.00440 1.92295 A15 1.86255 -0.00009 0.00000 0.00437 0.00420 1.86675 A16 1.97692 0.00074 0.00000 0.00757 0.00618 1.98310 A17 1.91000 -0.00054 0.00000 -0.00159 -0.00069 1.90931 A18 1.91723 0.00030 0.00000 -0.00711 -0.00721 1.91002 A19 1.88631 -0.00053 0.00000 -0.00179 -0.00158 1.88473 A20 1.91957 -0.00010 0.00000 0.00481 0.00547 1.92504 A21 1.84917 0.00008 0.00000 -0.00250 -0.00273 1.84644 A22 2.10647 -0.00153 0.00000 -0.00139 -0.00209 2.10437 A23 2.02400 0.00071 0.00000 -0.00866 -0.00898 2.01502 A24 1.71037 0.00164 0.00000 0.01960 0.01903 1.72940 A25 2.10156 0.00053 0.00000 -0.00627 -0.00645 2.09511 A26 1.60126 0.00030 0.00000 -0.00543 -0.00605 1.59520 A27 1.70227 -0.00112 0.00000 0.03474 0.03581 1.73808 A28 2.06411 0.00092 0.00000 0.00150 0.00097 2.06508 A29 2.10166 0.00004 0.00000 0.00083 0.00106 2.10272 A30 2.10703 -0.00089 0.00000 -0.00288 -0.00266 2.10437 A31 2.35495 0.00049 0.00000 0.00175 0.00154 2.35648 A32 1.91025 -0.00337 0.00000 -0.02140 -0.02181 1.88844 A33 2.01799 0.00287 0.00000 0.01965 0.01949 2.03748 A34 1.73103 0.00098 0.00000 -0.02051 -0.01797 1.71305 A35 1.85852 -0.00157 0.00000 -0.01249 -0.01636 1.84216 A36 1.54972 0.00042 0.00000 0.04794 0.04894 1.59866 A37 1.87027 0.00048 0.00000 0.00272 0.00215 1.87242 A38 2.10942 -0.00060 0.00000 -0.00759 -0.00779 2.10163 A39 2.20702 0.00018 0.00000 -0.00513 -0.00441 2.20261 A40 1.89646 -0.00193 0.00000 -0.00886 -0.01226 1.88420 A41 1.74254 0.00113 0.00000 0.04217 0.04319 1.78573 A42 1.58494 0.00040 0.00000 -0.05499 -0.05294 1.53200 A43 1.86094 0.00061 0.00000 0.00535 0.00518 1.86611 A44 2.18646 0.00036 0.00000 0.01858 0.01820 2.20466 A45 2.09477 -0.00078 0.00000 -0.00820 -0.00791 2.08685 A46 2.34917 0.00054 0.00000 0.00470 0.00507 2.35424 A47 1.91211 -0.00349 0.00000 -0.01958 -0.02057 1.89154 A48 2.02190 0.00295 0.00000 0.01497 0.01530 2.03720 A49 1.87055 0.00579 0.00000 0.03190 0.03160 1.90216 D1 0.62710 -0.00020 0.00000 -0.03520 -0.03515 0.59196 D2 -2.98211 -0.00025 0.00000 0.03742 0.03786 -2.94425 D3 -1.20861 -0.00145 0.00000 0.00067 0.00260 -1.20601 D4 -2.67133 0.00018 0.00000 -0.00631 -0.00673 -2.67806 D5 0.00264 0.00013 0.00000 0.06631 0.06627 0.06892 D6 1.77615 -0.00107 0.00000 0.02956 0.03102 1.80716 D7 0.00683 0.00004 0.00000 0.05672 0.05703 0.06386 D8 2.99516 0.00044 0.00000 0.05247 0.05225 3.04741 D9 -2.97852 -0.00027 0.00000 0.02796 0.02873 -2.94979 D10 0.00981 0.00012 0.00000 0.02371 0.02395 0.03376 D11 -0.67226 0.00072 0.00000 -0.04024 -0.04011 -0.71237 D12 1.42994 0.00018 0.00000 -0.05126 -0.05076 1.37918 D13 -2.83323 -0.00009 0.00000 -0.04546 -0.04478 -2.87801 D14 2.91538 0.00072 0.00000 -0.10565 -0.10638 2.80900 D15 -1.26560 0.00018 0.00000 -0.11667 -0.11703 -1.38264 D16 0.75441 -0.00010 0.00000 -0.11087 -0.11106 0.64335 D17 1.09245 0.00098 0.00000 -0.06781 -0.06872 1.02373 D18 -3.08854 0.00044 0.00000 -0.07883 -0.07937 3.11528 D19 -1.06853 0.00017 0.00000 -0.07303 -0.07339 -1.14192 D20 0.99466 -0.00076 0.00000 -0.12025 -0.11950 0.87516 D21 2.93913 -0.00021 0.00000 -0.09901 -0.09916 2.83997 D22 -1.23773 -0.00079 0.00000 -0.11391 -0.11457 -1.35230 D23 -1.10713 0.00059 0.00000 -0.10938 -0.10826 -1.21538 D24 0.83734 0.00114 0.00000 -0.08814 -0.08791 0.74943 D25 2.94367 0.00056 0.00000 -0.10304 -0.10332 2.84035 D26 3.11369 -0.00019 0.00000 -0.11939 -0.11866 2.99503 D27 -1.22502 0.00035 0.00000 -0.09815 -0.09832 -1.32334 D28 0.88131 -0.00023 0.00000 -0.11305 -0.11373 0.76757 D29 0.12241 -0.00019 0.00000 0.08957 0.08992 0.21233 D30 2.22830 -0.00076 0.00000 0.09119 0.09154 2.31984 D31 -2.03164 -0.00081 0.00000 0.08323 0.08382 -1.94782 D32 -1.95777 0.00022 0.00000 0.09992 0.09995 -1.85783 D33 0.14812 -0.00035 0.00000 0.10154 0.10157 0.24968 D34 2.17136 -0.00041 0.00000 0.09358 0.09385 2.26521 D35 2.28760 0.00033 0.00000 0.09491 0.09476 2.38236 D36 -1.88970 -0.00024 0.00000 0.09654 0.09638 -1.79332 D37 0.13355 -0.00029 0.00000 0.08857 0.08866 0.22220 D38 0.48196 0.00004 0.00000 -0.07774 -0.07757 0.40439 D39 -2.99644 -0.00076 0.00000 -0.13090 -0.13027 -3.12671 D40 -1.20827 -0.00100 0.00000 -0.08308 -0.08164 -1.28991 D41 -1.63729 0.00063 0.00000 -0.07935 -0.07959 -1.71688 D42 1.16749 -0.00018 0.00000 -0.13251 -0.13229 1.03520 D43 2.95566 -0.00041 0.00000 -0.08469 -0.08366 2.87200 D44 2.63472 0.00088 0.00000 -0.07794 -0.07837 2.55635 D45 -0.84368 0.00008 0.00000 -0.13110 -0.13107 -0.97475 D46 0.94449 -0.00016 0.00000 -0.08328 -0.08244 0.86205 D47 -0.57771 0.00008 0.00000 0.00244 0.00245 -0.57526 D48 2.71763 -0.00040 0.00000 0.00636 0.00689 2.72453 D49 2.91560 0.00091 0.00000 0.05835 0.05798 2.97358 D50 -0.07224 0.00043 0.00000 0.06227 0.06242 -0.00982 D51 1.17401 0.00197 0.00000 0.02190 0.02076 1.19476 D52 -1.81383 0.00149 0.00000 0.02582 0.02520 -1.78863 D53 -0.89807 -0.00117 0.00000 -0.10430 -0.10509 -1.00316 D54 1.04044 -0.00073 0.00000 -0.11272 -0.11379 0.92665 D55 -3.01142 -0.00071 0.00000 -0.10354 -0.10426 -3.11567 D56 -3.01566 0.00013 0.00000 -0.10427 -0.10414 -3.11979 D57 -1.07715 0.00057 0.00000 -0.11270 -0.11284 -1.18999 D58 1.15418 0.00059 0.00000 -0.10351 -0.10331 1.05087 D59 1.15588 -0.00033 0.00000 -0.10096 -0.10078 1.05511 D60 3.09439 0.00012 0.00000 -0.10939 -0.10948 2.98491 D61 -0.95746 0.00014 0.00000 -0.10020 -0.09995 -1.05741 D62 -1.24810 -0.00082 0.00000 -0.10084 -0.10303 -1.35113 D63 3.10593 0.00037 0.00000 -0.08006 -0.07900 3.02693 D64 0.39447 0.00015 0.00000 -0.05822 -0.05782 0.33665 D65 1.89361 -0.00055 0.00000 -0.05487 -0.05739 1.83621 D66 -0.03555 0.00063 0.00000 -0.03410 -0.03337 -0.06892 D67 -2.74701 0.00042 0.00000 -0.01225 -0.01218 -2.75919 D68 0.03047 -0.00057 0.00000 -0.00784 -0.00878 0.02169 D69 -3.11103 -0.00036 0.00000 0.02825 0.02734 -3.08369 D70 0.04985 -0.00014 0.00000 0.13344 0.13232 0.18217 D71 -1.81421 -0.00090 0.00000 0.08692 0.08616 -1.72805 D72 1.88072 -0.00099 0.00000 0.06259 0.06097 1.94169 D73 1.88937 0.00051 0.00000 0.10656 0.10665 1.99603 D74 0.02532 -0.00024 0.00000 0.06005 0.06049 0.08581 D75 -2.56294 -0.00034 0.00000 0.03571 0.03530 -2.52763 D76 -1.71342 0.00050 0.00000 0.08253 0.08296 -1.63045 D77 2.70571 -0.00025 0.00000 0.03602 0.03680 2.74251 D78 0.11746 -0.00035 0.00000 0.01168 0.01162 0.12907 D79 1.16625 0.00102 0.00000 -0.10355 -0.10136 1.06490 D80 -1.97963 0.00138 0.00000 -0.07625 -0.07334 -2.05297 D81 3.13840 -0.00044 0.00000 -0.09474 -0.09528 3.04312 D82 -0.00749 -0.00008 0.00000 -0.06744 -0.06726 -0.07475 D83 -0.52163 0.00005 0.00000 -0.06207 -0.06256 -0.58419 D84 2.61567 0.00041 0.00000 -0.03477 -0.03455 2.58113 D85 -0.01459 0.00041 0.00000 0.04537 0.04622 0.03163 D86 3.12361 0.00069 0.00000 0.06696 0.06843 -3.09114 Item Value Threshold Converged? Maximum Force 0.017723 0.000450 NO RMS Force 0.002463 0.000300 NO Maximum Displacement 0.414109 0.001800 NO RMS Displacement 0.096339 0.001200 NO Predicted change in Energy=-2.074375D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.322806 -0.670399 -0.704424 2 6 0 -1.438324 -1.386474 0.085972 3 6 0 -1.094485 -0.853142 1.431761 4 6 0 -0.893919 0.653411 1.440380 5 6 0 -1.355303 1.324750 0.191533 6 6 0 -2.305820 0.727559 -0.619194 7 1 0 -2.933728 -1.175049 -1.465322 8 1 0 -1.283991 -2.464206 -0.077459 9 1 0 -1.951531 -1.111992 2.113901 10 1 0 -1.458673 1.100358 2.303849 11 1 0 -1.210335 2.417464 0.159561 12 1 0 -2.927808 1.334619 -1.291837 13 1 0 0.190219 0.885626 1.630572 14 1 0 -0.183880 -1.367405 1.840381 15 6 0 1.404887 1.267134 -0.371097 16 6 0 0.253962 0.705165 -1.147800 17 6 0 0.319855 -0.715967 -1.034827 18 6 0 1.440515 -1.027059 -0.088028 19 1 0 -0.180529 1.268100 -1.980002 20 1 0 0.049836 -1.441245 -1.809304 21 8 0 1.879765 2.384437 -0.213197 22 8 0 1.877260 -2.048180 0.428853 23 8 0 2.079703 0.190102 0.264031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385568 0.000000 3 C 2.470922 1.487890 0.000000 4 C 2.897305 2.508371 1.519869 0.000000 5 C 2.391531 2.714548 2.519802 1.491037 0.000000 6 C 1.400656 2.391431 2.858734 2.498160 1.384701 7 H 1.098573 2.165052 3.446669 3.993393 3.389039 8 H 2.165633 1.100925 2.215668 3.489345 3.799162 9 H 2.876770 2.109790 1.125543 2.165369 3.160490 10 H 3.596111 3.332225 2.170099 1.124405 2.126715 11 H 3.393960 3.811475 3.511236 2.202839 1.102752 12 H 2.175127 3.394299 3.945295 3.473580 2.161771 13 H 3.766791 3.193803 2.171014 1.124923 2.156919 14 H 3.396594 2.156836 1.122781 2.178957 3.367288 15 C 4.214361 3.915915 3.740685 2.990420 2.817538 16 C 2.954402 2.959894 3.301630 2.831781 2.183444 17 C 2.663625 2.190196 2.846617 3.078163 2.911122 18 C 3.830109 2.906401 2.960781 3.257237 3.664117 19 H 3.158200 3.591248 4.120086 3.547645 2.469588 20 H 2.728442 2.410330 3.487096 3.979787 3.691679 21 O 5.218710 5.031797 4.694035 3.663891 3.428178 22 O 4.563239 3.398311 3.356368 4.000151 4.677867 23 O 4.589168 3.859250 3.539410 3.231236 3.618280 6 7 8 9 10 6 C 0.000000 7 H 2.174883 0.000000 8 H 3.394845 2.511916 0.000000 9 H 3.313498 3.712078 2.660103 0.000000 10 H 3.066075 4.643266 4.290368 2.274529 0.000000 11 H 2.159242 4.303078 4.887976 4.101936 2.528718 12 H 1.099018 2.515664 4.313690 4.305586 3.891297 13 H 3.364021 4.856952 4.038817 2.968363 1.793950 14 H 3.865360 4.304223 2.468061 1.806831 2.815982 15 C 3.757930 5.097565 4.608599 4.806350 3.922133 16 C 2.613887 3.714483 3.681826 4.336467 3.873393 17 C 3.025009 3.313892 2.558362 3.902629 4.196302 18 C 4.170832 4.588337 3.080331 4.044957 4.318827 19 H 2.580862 3.716716 4.332137 5.055821 4.473608 20 H 3.416019 3.015101 2.413469 4.416493 5.064916 21 O 4.519867 6.116165 5.791124 5.685001 4.373734 22 O 5.128478 5.243650 3.228458 4.286662 4.955537 23 O 4.505747 5.476202 4.298420 4.622588 4.184439 11 12 13 14 15 11 H 0.000000 12 H 2.495761 0.000000 13 H 2.544003 4.296994 0.000000 14 H 4.266615 4.963956 2.293495 0.000000 15 C 2.905898 4.429962 2.372266 3.788880 0.000000 16 C 2.604865 3.246631 2.784956 3.662851 1.497901 17 C 3.685977 3.849450 3.112275 2.990809 2.355954 18 C 4.353509 5.109689 2.859228 2.544259 2.311865 19 H 2.638042 2.832938 3.649655 4.641252 2.258788 20 H 4.511551 4.103603 4.155332 3.657906 3.352599 21 O 3.112676 5.037692 2.915559 4.748909 1.224258 22 O 5.435783 6.123134 3.591302 2.589240 3.443016 23 O 3.974469 5.367105 2.433380 3.167731 1.420831 16 17 18 19 20 16 C 0.000000 17 C 1.427137 0.000000 18 C 2.351941 1.499695 0.000000 19 H 1.094641 2.253943 3.387493 0.000000 20 H 2.255289 1.094876 2.251295 2.724474 0.000000 21 O 2.517275 3.566637 3.441935 2.934726 4.531230 22 O 3.563964 2.518464 1.224990 4.586370 2.952490 23 O 2.364718 2.367501 1.419151 3.362501 3.328720 21 22 23 21 O 0.000000 22 O 4.478876 0.000000 23 O 2.254513 2.253454 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.381485 -0.223587 -0.790336 2 6 0 -1.628482 -1.185814 -0.136957 3 6 0 -1.226944 -0.938036 1.274138 4 6 0 -0.798682 0.498233 1.526577 5 6 0 -1.133718 1.426804 0.409126 6 6 0 -2.152341 1.122461 -0.478105 7 1 0 -3.051127 -0.497859 -1.616905 8 1 0 -1.638261 -2.233235 -0.475852 9 1 0 -2.123381 -1.170290 1.913909 10 1 0 -1.301101 0.879576 2.457404 11 1 0 -0.823033 2.474849 0.554519 12 1 0 -2.664343 1.919042 -1.035914 13 1 0 0.305303 0.527544 1.740610 14 1 0 -0.411698 -1.645327 1.583574 15 6 0 1.593200 1.039694 -0.184662 16 6 0 0.381427 0.794823 -1.030445 17 6 0 0.227735 -0.618814 -1.151812 18 6 0 1.273706 -1.247981 -0.280502 19 1 0 0.050296 1.545697 -1.754862 20 1 0 -0.138558 -1.158115 -2.031435 21 8 0 2.230860 2.030232 0.148552 22 8 0 1.541675 -2.394375 0.057985 23 8 0 2.086142 -0.216928 0.258816 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2173720 0.8711790 0.6661080 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.3795012296 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\Regioselectivity\Exo\guess3 frozen\distance2\KK_exo_distance2_frozen2_DER.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997748 -0.044190 0.003223 0.050355 Ang= -7.69 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.472332598506E-01 A.U. after 16 cycles NFock= 15 Conv=0.31D-08 -V/T= 0.9990 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 -0.005752950 0.002160534 -0.003040730 2 6 0.003382901 -0.002762911 0.001989330 3 6 0.001037745 -0.000373578 0.000447244 4 6 0.001778669 0.001155557 0.000511675 5 6 0.002287451 0.004420888 0.006560481 6 6 -0.004987652 -0.003388886 -0.003825201 7 1 0.000209808 0.000371927 -0.001487019 8 1 -0.000299928 -0.000690252 0.001217163 9 1 0.000103403 -0.000877788 0.001052011 10 1 -0.001275145 0.000013721 0.000033966 11 1 0.001753395 -0.000083095 -0.000782999 12 1 0.000034552 -0.000250565 -0.001378834 13 1 -0.000389894 0.000838417 0.000420284 14 1 0.000452904 0.000050945 -0.000294544 15 6 -0.000224088 -0.010130325 -0.002080857 16 6 0.009978696 -0.017758165 0.004740567 17 6 0.007551818 0.018858347 0.002010953 18 6 -0.003227302 0.008142789 -0.001267623 19 1 0.001117171 -0.001733499 0.001878037 20 1 -0.001243305 0.002307194 0.001830146 21 8 -0.005056614 -0.012533520 0.000472712 22 8 -0.002662186 0.012253119 -0.005961248 23 8 -0.004569450 0.000009147 -0.003045515 ------------------------------------------------------------------- Cartesian Forces: Max 0.018858347 RMS 0.004924378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022716266 RMS 0.003496875 Search for a saddle point. Step number 20 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06907 -0.00298 0.00600 0.00827 0.01018 Eigenvalues --- 0.01706 0.01839 0.02043 0.02096 0.02316 Eigenvalues --- 0.02787 0.02988 0.03257 0.03720 0.04088 Eigenvalues --- 0.04169 0.04702 0.05027 0.05270 0.05464 Eigenvalues --- 0.06768 0.07041 0.07254 0.07483 0.08165 Eigenvalues --- 0.08622 0.08671 0.08971 0.09657 0.10451 Eigenvalues --- 0.11839 0.12929 0.13024 0.14930 0.15317 Eigenvalues --- 0.15821 0.20005 0.22234 0.24981 0.25017 Eigenvalues --- 0.27370 0.29639 0.31174 0.31185 0.31192 Eigenvalues --- 0.31217 0.31583 0.31667 0.33287 0.33376 Eigenvalues --- 0.33550 0.33814 0.33915 0.33928 0.33997 Eigenvalues --- 0.34522 0.35074 0.43422 0.45892 0.46690 Eigenvalues --- 0.61562 0.94875 0.96183 Eigenvectors required to have negative eigenvalues: R15 R6 R20 D77 D75 1 0.56556 0.54312 -0.15499 0.15435 -0.14994 D64 D67 D84 R1 D48 1 -0.14116 -0.13081 0.12552 -0.11681 0.11583 RFO step: Lambda0=2.855300592D-04 Lambda=-4.37968380D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08976406 RMS(Int)= 0.00299812 Iteration 2 RMS(Cart)= 0.00397548 RMS(Int)= 0.00071741 Iteration 3 RMS(Cart)= 0.00000556 RMS(Int)= 0.00071739 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00071739 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61834 0.00592 0.00000 0.01206 0.01225 2.63059 R2 2.64686 -0.00221 0.00000 -0.00585 -0.00536 2.64149 R3 2.07600 0.00074 0.00000 0.00100 0.00100 2.07700 R4 2.81170 0.00183 0.00000 0.00337 0.00359 2.81529 R5 2.08045 0.00045 0.00000 0.00184 0.00184 2.08229 R6 4.13887 0.00206 0.00000 -0.04516 -0.04541 4.09346 R7 2.87214 0.00071 0.00000 0.00264 0.00269 2.87483 R8 2.12697 0.00076 0.00000 0.00090 0.00090 2.12787 R9 2.12175 0.00024 0.00000 0.00127 0.00127 2.12302 R10 2.81765 -0.00020 0.00000 -0.00276 -0.00293 2.81472 R11 2.12482 0.00067 0.00000 0.00215 0.00215 2.12697 R12 2.12580 -0.00013 0.00000 -0.00099 -0.00099 2.12480 R13 2.61671 0.00743 0.00000 0.01125 0.01153 2.62824 R14 2.08390 0.00017 0.00000 -0.00095 -0.00095 2.08295 R15 4.12611 0.00230 0.00000 0.00882 0.00873 4.13484 R16 2.07684 0.00069 0.00000 0.00072 0.00072 2.07756 R17 2.83062 -0.01158 0.00000 -0.01521 -0.01515 2.81547 R18 2.31351 -0.01334 0.00000 -0.00501 -0.00501 2.30850 R19 2.68498 -0.01458 0.00000 -0.01432 -0.01396 2.67102 R20 2.69690 -0.02272 0.00000 -0.02230 -0.02317 2.67372 R21 2.06857 -0.00276 0.00000 -0.00362 -0.00362 2.06496 R22 2.83401 -0.01103 0.00000 -0.01363 -0.01388 2.82013 R23 2.06902 -0.00252 0.00000 -0.00258 -0.00258 2.06643 R24 2.31490 -0.01368 0.00000 -0.00609 -0.00609 2.30881 R25 2.68181 -0.01390 0.00000 -0.01350 -0.01332 2.66848 A1 2.06390 -0.00166 0.00000 -0.00230 -0.00317 2.06073 A2 2.10911 0.00143 0.00000 -0.00032 -0.00002 2.10909 A3 2.10293 0.00006 0.00000 -0.00039 -0.00019 2.10274 A4 2.06944 0.00197 0.00000 0.01062 0.01028 2.07972 A5 2.10683 -0.00079 0.00000 -0.00363 -0.00346 2.10336 A6 1.63314 -0.00108 0.00000 -0.00524 -0.00563 1.62751 A7 2.04067 -0.00106 0.00000 -0.01488 -0.01476 2.02591 A8 1.73921 -0.00086 0.00000 0.01195 0.01091 1.75012 A9 1.68222 0.00164 0.00000 0.01424 0.01533 1.69755 A10 1.97244 -0.00071 0.00000 0.00871 0.00670 1.97914 A11 1.86478 0.00001 0.00000 0.00297 0.00355 1.86834 A12 1.93095 0.00046 0.00000 -0.00406 -0.00344 1.92751 A13 1.90182 0.00117 0.00000 0.00142 0.00222 1.90404 A14 1.92295 -0.00056 0.00000 -0.00271 -0.00235 1.92060 A15 1.86675 -0.00030 0.00000 -0.00694 -0.00724 1.85951 A16 1.98310 -0.00050 0.00000 0.00114 -0.00111 1.98199 A17 1.90931 0.00086 0.00000 -0.00353 -0.00255 1.90676 A18 1.91002 -0.00016 0.00000 0.00660 0.00695 1.91698 A19 1.88473 0.00019 0.00000 -0.00614 -0.00555 1.87918 A20 1.92504 -0.00033 0.00000 -0.00205 -0.00130 1.92374 A21 1.84644 -0.00001 0.00000 0.00397 0.00363 1.85007 A22 2.10437 0.00180 0.00000 -0.00458 -0.00516 2.09921 A23 2.01502 -0.00081 0.00000 0.00553 0.00587 2.02089 A24 1.72940 -0.00111 0.00000 0.00192 0.00126 1.73065 A25 2.09511 -0.00053 0.00000 0.00440 0.00465 2.09976 A26 1.59520 -0.00112 0.00000 0.01189 0.01143 1.60663 A27 1.73808 0.00116 0.00000 -0.02830 -0.02741 1.71068 A28 2.06508 -0.00095 0.00000 -0.00046 -0.00115 2.06393 A29 2.10272 -0.00042 0.00000 -0.00145 -0.00115 2.10157 A30 2.10437 0.00122 0.00000 0.00139 0.00172 2.10608 A31 2.35648 -0.00088 0.00000 -0.00115 -0.00111 2.35537 A32 1.88844 0.00536 0.00000 0.01076 0.01039 1.89882 A33 2.03748 -0.00446 0.00000 -0.00867 -0.00861 2.02886 A34 1.71305 -0.00099 0.00000 0.01451 0.01629 1.72934 A35 1.84216 0.00237 0.00000 0.02196 0.01896 1.86112 A36 1.59866 -0.00115 0.00000 -0.03291 -0.03202 1.56665 A37 1.87242 -0.00090 0.00000 -0.00163 -0.00210 1.87031 A38 2.10163 0.00087 0.00000 0.00227 0.00218 2.10381 A39 2.20261 -0.00003 0.00000 -0.00019 0.00054 2.20315 A40 1.88420 0.00257 0.00000 0.00227 -0.00054 1.88366 A41 1.78573 -0.00032 0.00000 -0.03326 -0.03221 1.75352 A42 1.53200 -0.00141 0.00000 0.02571 0.02711 1.55911 A43 1.86611 -0.00152 0.00000 0.00012 -0.00004 1.86607 A44 2.20466 0.00011 0.00000 -0.00711 -0.00692 2.19774 A45 2.08685 0.00111 0.00000 0.00769 0.00784 2.09470 A46 2.35424 -0.00046 0.00000 -0.00148 -0.00117 2.35307 A47 1.89154 0.00534 0.00000 0.00942 0.00866 1.90020 A48 2.03720 -0.00486 0.00000 -0.00760 -0.00729 2.02991 A49 1.90216 -0.00824 0.00000 -0.01313 -0.01333 1.88883 D1 0.59196 0.00058 0.00000 0.01225 0.01215 0.60410 D2 -2.94425 0.00067 0.00000 -0.01347 -0.01318 -2.95743 D3 -1.20601 0.00181 0.00000 -0.00056 0.00081 -1.20520 D4 -2.67806 -0.00095 0.00000 -0.01434 -0.01479 -2.69285 D5 0.06892 -0.00086 0.00000 -0.04007 -0.04011 0.02880 D6 1.80716 0.00029 0.00000 -0.02715 -0.02613 1.78103 D7 0.06386 -0.00060 0.00000 -0.04396 -0.04382 0.02004 D8 3.04741 -0.00157 0.00000 -0.04753 -0.04777 2.99964 D9 -2.94979 0.00082 0.00000 -0.01747 -0.01700 -2.96679 D10 0.03376 -0.00016 0.00000 -0.02104 -0.02094 0.01282 D11 -0.71237 -0.00056 0.00000 0.07231 0.07230 -0.64006 D12 1.37918 0.00047 0.00000 0.08121 0.08147 1.46066 D13 -2.87801 0.00035 0.00000 0.07253 0.07309 -2.80493 D14 2.80900 -0.00067 0.00000 0.09481 0.09430 2.90330 D15 -1.38264 0.00035 0.00000 0.10371 0.10347 -1.27917 D16 0.64335 0.00024 0.00000 0.09503 0.09508 0.73844 D17 1.02373 -0.00180 0.00000 0.07592 0.07490 1.09863 D18 3.11528 -0.00077 0.00000 0.08482 0.08408 -3.08383 D19 -1.14192 -0.00088 0.00000 0.07614 0.07569 -1.06623 D20 0.87516 0.00160 0.00000 0.10645 0.10643 0.98159 D21 2.83997 0.00071 0.00000 0.09273 0.09228 2.93225 D22 -1.35230 0.00150 0.00000 0.10386 0.10341 -1.24889 D23 -1.21538 -0.00004 0.00000 0.09472 0.09532 -1.12006 D24 0.74943 -0.00092 0.00000 0.08100 0.08117 0.83060 D25 2.84035 -0.00013 0.00000 0.09213 0.09230 2.93264 D26 2.99503 0.00084 0.00000 0.10389 0.10410 3.09913 D27 -1.32334 -0.00005 0.00000 0.09017 0.08996 -1.23339 D28 0.76757 0.00074 0.00000 0.10129 0.10108 0.86865 D29 0.21233 -0.00067 0.00000 -0.11695 -0.11687 0.09546 D30 2.31984 -0.00015 0.00000 -0.12660 -0.12651 2.19333 D31 -1.94782 0.00023 0.00000 -0.12013 -0.11969 -2.06751 D32 -1.85783 -0.00102 0.00000 -0.12706 -0.12708 -1.98490 D33 0.24968 -0.00050 0.00000 -0.13671 -0.13671 0.11297 D34 2.26521 -0.00012 0.00000 -0.13024 -0.12990 2.13531 D35 2.38236 -0.00103 0.00000 -0.11795 -0.11828 2.26408 D36 -1.79332 -0.00050 0.00000 -0.12759 -0.12792 -1.92124 D37 0.22220 -0.00012 0.00000 -0.12113 -0.12110 0.10111 D38 0.40439 0.00062 0.00000 0.09340 0.09347 0.49786 D39 -3.12671 0.00172 0.00000 0.10898 0.10944 -3.01727 D40 -1.28991 0.00221 0.00000 0.07921 0.08040 -1.20951 D41 -1.71688 -0.00028 0.00000 0.10152 0.10133 -1.61555 D42 1.03520 0.00082 0.00000 0.11710 0.11730 1.15250 D43 2.87200 0.00131 0.00000 0.08733 0.08826 2.96026 D44 2.55635 -0.00020 0.00000 0.10133 0.10080 2.65715 D45 -0.97475 0.00090 0.00000 0.11691 0.11677 -0.85798 D46 0.86205 0.00140 0.00000 0.08714 0.08773 0.94978 D47 -0.57526 -0.00015 0.00000 -0.00994 -0.00982 -0.58508 D48 2.72453 0.00099 0.00000 -0.00610 -0.00559 2.71894 D49 2.97358 -0.00127 0.00000 -0.02635 -0.02664 2.94694 D50 -0.00982 -0.00014 0.00000 -0.02251 -0.02241 -0.03223 D51 1.19476 -0.00187 0.00000 -0.00114 -0.00221 1.19256 D52 -1.78863 -0.00074 0.00000 0.00271 0.00202 -1.78661 D53 -1.00316 0.00126 0.00000 0.08897 0.08849 -0.91467 D54 0.92665 0.00056 0.00000 0.09797 0.09734 1.02399 D55 -3.11567 0.00071 0.00000 0.09099 0.09045 -3.02522 D56 -3.11979 -0.00020 0.00000 0.09100 0.09123 -3.02856 D57 -1.18999 -0.00091 0.00000 0.10000 0.10009 -1.08990 D58 1.05087 -0.00076 0.00000 0.09302 0.09320 1.14407 D59 1.05511 0.00042 0.00000 0.08765 0.08773 1.14283 D60 2.98491 -0.00028 0.00000 0.09665 0.09658 3.08150 D61 -1.05741 -0.00013 0.00000 0.08967 0.08969 -0.96772 D62 -1.35113 0.00219 0.00000 0.09275 0.09096 -1.26017 D63 3.02693 0.00023 0.00000 0.06397 0.06476 3.09169 D64 0.33665 0.00042 0.00000 0.06325 0.06354 0.40020 D65 1.83621 0.00172 0.00000 0.06565 0.06358 1.89980 D66 -0.06892 -0.00024 0.00000 0.03687 0.03738 -0.03153 D67 -2.75919 -0.00005 0.00000 0.03616 0.03617 -2.72302 D68 0.02169 0.00051 0.00000 -0.00013 -0.00086 0.02083 D69 -3.08369 0.00008 0.00000 -0.02168 -0.02257 -3.10626 D70 0.18217 -0.00004 0.00000 -0.11809 -0.11870 0.06347 D71 -1.72805 -0.00011 0.00000 -0.08127 -0.08188 -1.80994 D72 1.94169 0.00022 0.00000 -0.08547 -0.08645 1.85524 D73 1.99603 -0.00054 0.00000 -0.09404 -0.09386 1.90217 D74 0.08581 -0.00060 0.00000 -0.05722 -0.05705 0.02876 D75 -2.52763 -0.00027 0.00000 -0.06142 -0.06162 -2.58925 D76 -1.63045 -0.00046 0.00000 -0.09249 -0.09207 -1.72253 D77 2.74251 -0.00053 0.00000 -0.05567 -0.05526 2.68725 D78 0.12907 -0.00020 0.00000 -0.05987 -0.05983 0.06924 D79 1.06490 -0.00082 0.00000 0.08850 0.09026 1.15516 D80 -2.05297 -0.00161 0.00000 0.06954 0.07181 -1.98116 D81 3.04312 0.00133 0.00000 0.07691 0.07626 3.11938 D82 -0.07475 0.00054 0.00000 0.05795 0.05781 -0.01694 D83 -0.58419 0.00074 0.00000 0.07564 0.07538 -0.50881 D84 2.58113 -0.00005 0.00000 0.05668 0.05693 2.63806 D85 0.03163 -0.00078 0.00000 -0.03517 -0.03451 -0.00288 D86 -3.09114 -0.00144 0.00000 -0.05025 -0.04916 -3.14030 Item Value Threshold Converged? Maximum Force 0.022716 0.000450 NO RMS Force 0.003497 0.000300 NO Maximum Displacement 0.390822 0.001800 NO RMS Displacement 0.089601 0.001200 NO Predicted change in Energy=-3.059122D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.318530 -0.690698 -0.681352 2 6 0 -1.396505 -1.364783 0.114437 3 6 0 -1.026959 -0.793629 1.439838 4 6 0 -0.950837 0.725757 1.442882 5 6 0 -1.384837 1.346176 0.160194 6 6 0 -2.319548 0.706701 -0.647097 7 1 0 -2.923767 -1.230599 -1.423121 8 1 0 -1.239881 -2.448762 -0.006543 9 1 0 -1.814860 -1.124419 2.173127 10 1 0 -1.613269 1.128850 2.258695 11 1 0 -1.230090 2.434357 0.077329 12 1 0 -2.935470 1.280279 -1.354432 13 1 0 0.093041 1.054936 1.700229 14 1 0 -0.054682 -1.228563 1.797135 15 6 0 1.410647 1.185116 -0.282569 16 6 0 0.272847 0.704277 -1.115606 17 6 0 0.292633 -0.709817 -1.073046 18 6 0 1.421133 -1.101621 -0.178571 19 1 0 -0.119804 1.320535 -1.928075 20 1 0 -0.027726 -1.380329 -1.875261 21 8 0 1.879177 2.280106 -0.010909 22 8 0 1.873869 -2.163347 0.222040 23 8 0 2.068289 0.067082 0.278976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392049 0.000000 3 C 2.485598 1.489788 0.000000 4 C 2.896429 2.516692 1.521295 0.000000 5 C 2.393499 2.711370 2.518796 1.489485 0.000000 6 C 1.397819 2.392277 2.876990 2.498349 1.390803 7 H 1.099103 2.171318 3.461988 3.991711 3.393370 8 H 2.170170 1.101898 2.208352 3.501707 3.801364 9 H 2.930844 2.114473 1.126021 2.168627 3.215690 10 H 3.528742 3.295911 2.170302 1.125545 2.122055 11 H 3.395035 3.802963 3.509642 2.205002 1.102247 12 H 2.172188 3.394457 3.968810 3.474367 2.168617 13 H 3.812459 3.254001 2.177016 1.124397 2.154217 14 H 3.399589 2.156506 1.123454 2.178980 3.328388 15 C 4.193384 3.813096 3.581067 2.960541 2.834909 16 C 2.974855 2.929292 3.234735 2.836146 2.188062 17 C 2.640447 2.166168 2.839530 3.152299 2.926072 18 C 3.795619 2.845029 2.950806 3.405094 3.738976 19 H 3.230134 3.607319 4.078658 3.522461 2.441687 20 H 2.673723 2.415098 3.511775 4.037054 3.663149 21 O 5.186127 4.902144 4.471928 3.540973 3.399307 22 O 4.534425 3.368179 3.431320 4.220941 4.789545 23 O 4.554189 3.752614 3.415990 3.302069 3.684328 6 7 8 9 10 6 C 0.000000 7 H 2.172654 0.000000 8 H 3.396018 2.515171 0.000000 9 H 3.400202 3.764830 2.614469 0.000000 10 H 3.020044 4.565104 4.250886 2.263886 0.000000 11 H 2.167142 4.307178 4.883848 4.171236 2.570902 12 H 1.099397 2.511844 4.312490 4.413843 3.850433 13 H 3.384050 4.907150 4.118939 2.934844 1.796898 14 H 3.853457 4.312969 2.479282 1.802898 2.863499 15 C 3.778375 5.091530 4.506280 4.665650 3.950349 16 C 2.634392 3.749220 3.668790 4.303303 3.888908 17 C 3.001907 3.277040 2.551461 3.892436 4.256014 18 C 4.181177 4.521470 2.987537 4.000332 4.485851 19 H 2.618506 3.824326 4.376580 5.066643 4.449295 20 H 3.334147 2.934945 2.470420 4.432695 5.089157 21 O 4.528756 6.114545 5.664868 5.477838 4.321305 22 O 5.155319 5.156925 3.135147 4.300330 5.210245 23 O 4.529883 5.431550 4.165931 4.481778 4.312831 11 12 13 14 15 11 H 0.000000 12 H 2.508018 0.000000 13 H 2.507445 4.307390 0.000000 14 H 4.213822 4.952333 2.290324 0.000000 15 C 2.943403 4.477352 2.384223 3.506880 0.000000 16 C 2.583619 3.268350 2.843276 3.511012 1.489882 17 C 3.678026 3.802671 3.293212 2.937289 2.337859 18 C 4.426918 5.102557 3.153483 2.469324 2.289125 19 H 2.548525 2.873789 3.644233 4.514347 2.251291 20 H 4.450855 3.975560 4.327728 3.675630 3.344711 21 O 3.114342 5.097601 2.760310 4.395406 1.221606 22 O 5.549268 6.121565 3.964056 2.659710 3.417807 23 O 4.064967 5.401618 2.626294 2.913849 1.413445 16 17 18 19 20 16 C 0.000000 17 C 1.414873 0.000000 18 C 2.336207 1.492350 0.000000 19 H 1.092728 2.241318 3.361858 0.000000 20 H 2.238974 1.093510 2.248472 2.702949 0.000000 21 O 2.506769 3.547520 3.416722 2.931250 4.528893 22 O 3.546242 2.508047 1.221769 4.553587 2.937319 23 O 2.361036 2.363153 1.412100 3.351115 3.336018 21 22 23 21 O 0.000000 22 O 4.449557 0.000000 23 O 2.239926 2.239610 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.338650 -0.537533 -0.721520 2 6 0 -1.455516 -1.306029 0.031666 3 6 0 -1.057286 -0.834379 1.387552 4 6 0 -0.898986 0.675863 1.479464 5 6 0 -1.297090 1.392974 0.236150 6 6 0 -2.264024 0.853458 -0.605452 7 1 0 -2.971284 -0.999472 -1.492502 8 1 0 -1.357678 -2.387943 -0.152910 9 1 0 -1.862893 -1.164426 2.101688 10 1 0 -1.539664 1.065729 2.318742 11 1 0 -1.083524 2.474162 0.216888 12 1 0 -2.847062 1.500009 -1.276803 13 1 0 0.160857 0.932390 1.753683 14 1 0 -0.110456 -1.341509 1.716917 15 6 0 1.486136 1.107011 -0.220568 16 6 0 0.325037 0.738131 -1.078194 17 6 0 0.268147 -0.675020 -1.118593 18 6 0 1.372615 -1.179098 -0.250742 19 1 0 -0.032611 1.421298 -1.852420 20 1 0 -0.087023 -1.279036 -1.958107 21 8 0 2.012936 2.157221 0.113893 22 8 0 1.766663 -2.285429 0.086121 23 8 0 2.081532 -0.075975 0.273267 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2175799 0.8771538 0.6722549 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.0838452167 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\Regioselectivity\Exo\guess3 frozen\distance2\KK_exo_distance2_frozen2_DER.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998284 0.039638 -0.001061 -0.043095 Ang= 6.71 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.500218753778E-01 A.U. after 16 cycles NFock= 15 Conv=0.32D-08 -V/T= 0.9989 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 -0.001558062 0.000364214 -0.000686456 2 6 0.000288841 -0.001160869 0.001269743 3 6 0.000498126 -0.000139954 -0.000186287 4 6 0.000566172 0.000360687 0.000167902 5 6 0.000816567 0.001332637 0.001327654 6 6 -0.001454214 -0.000471295 -0.000748978 7 1 0.000103191 0.000110399 -0.000518244 8 1 0.000100265 -0.000210220 0.000248840 9 1 0.000129954 -0.000306462 0.000365235 10 1 -0.000582947 -0.000017732 -0.000127473 11 1 0.000477933 0.000052157 -0.000082905 12 1 0.000125588 -0.000099835 -0.000526300 13 1 -0.000089757 0.000319697 0.000173468 14 1 0.000241173 -0.000044329 -0.000338601 15 6 0.000061087 -0.003125825 -0.000735994 16 6 0.002278872 -0.005785501 0.001493257 17 6 0.003094389 0.006060105 0.000314391 18 6 -0.000921135 0.002712970 0.000074729 19 1 0.000411717 -0.000581228 0.000377506 20 1 -0.000601228 0.000550020 0.000699280 21 8 -0.001569968 -0.003640295 -0.000111683 22 8 -0.000800278 0.003707459 -0.001367273 23 8 -0.001616288 0.000013199 -0.001081811 ------------------------------------------------------------------- Cartesian Forces: Max 0.006060105 RMS 0.001519046 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007083075 RMS 0.001055261 Search for a saddle point. Step number 21 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 8 10 11 12 15 16 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 --- -0.07323 -0.01229 0.00208 0.00811 0.00954 Eigenvalues --- 0.01732 0.01829 0.02041 0.02100 0.02316 Eigenvalues --- 0.02771 0.03001 0.03252 0.03697 0.04067 Eigenvalues --- 0.04173 0.04710 0.05014 0.05232 0.05448 Eigenvalues --- 0.06769 0.07036 0.07301 0.07492 0.08220 Eigenvalues --- 0.08669 0.08698 0.09034 0.09697 0.10400 Eigenvalues --- 0.11820 0.12937 0.12944 0.14864 0.15302 Eigenvalues --- 0.15782 0.20062 0.22291 0.24996 0.25037 Eigenvalues --- 0.27413 0.29726 0.31174 0.31187 0.31193 Eigenvalues --- 0.31230 0.31635 0.32029 0.33310 0.33377 Eigenvalues --- 0.33691 0.33823 0.33916 0.33930 0.34026 Eigenvalues --- 0.34525 0.35347 0.43391 0.46513 0.48887 Eigenvalues --- 0.61888 0.94876 0.96899 Eigenvectors required to have negative eigenvalues: R6 R15 R20 D75 D77 1 -0.58129 -0.51457 0.16501 0.15682 -0.13235 D84 D11 D4 D1 D64 1 -0.12877 -0.12507 0.12407 0.12397 0.11641 RFO step: Lambda0=4.856228347D-05 Lambda=-1.24180338D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.765 Iteration 1 RMS(Cart)= 0.04438585 RMS(Int)= 0.00220024 Iteration 2 RMS(Cart)= 0.00312751 RMS(Int)= 0.00066327 Iteration 3 RMS(Cart)= 0.00000267 RMS(Int)= 0.00066326 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00066326 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63059 0.00171 0.00000 0.02097 0.02130 2.65189 R2 2.64149 -0.00022 0.00000 -0.00625 -0.00613 2.63537 R3 2.07700 0.00024 0.00000 0.00281 0.00281 2.07982 R4 2.81529 0.00014 0.00000 -0.00665 -0.00676 2.80853 R5 2.08229 0.00019 0.00000 0.00018 0.00018 2.08247 R6 4.09346 0.00072 0.00000 0.09919 0.09943 4.19289 R7 2.87483 0.00038 0.00000 0.01118 0.01123 2.88606 R8 2.12787 0.00024 0.00000 0.00142 0.00142 2.12929 R9 2.12302 0.00012 0.00000 0.00208 0.00208 2.12510 R10 2.81472 -0.00004 0.00000 0.00605 0.00621 2.82093 R11 2.12697 0.00024 0.00000 0.00100 0.00100 2.12797 R12 2.12480 0.00005 0.00000 -0.00074 -0.00074 2.12406 R13 2.62824 0.00186 0.00000 0.03531 0.03509 2.66332 R14 2.08295 0.00012 0.00000 0.00342 0.00342 2.08636 R15 4.13484 0.00048 0.00000 -0.22329 -0.22362 3.91122 R16 2.07756 0.00022 0.00000 0.00088 0.00088 2.07844 R17 2.81547 -0.00338 0.00000 -0.00879 -0.00861 2.80686 R18 2.30850 -0.00389 0.00000 -0.01105 -0.01105 2.29746 R19 2.67102 -0.00448 0.00000 -0.02798 -0.02801 2.64301 R20 2.67372 -0.00708 0.00000 -0.02502 -0.02510 2.64862 R21 2.06496 -0.00076 0.00000 0.00219 0.00219 2.06715 R22 2.82013 -0.00326 0.00000 -0.02841 -0.02850 2.79163 R23 2.06643 -0.00067 0.00000 -0.00575 -0.00575 2.06069 R24 2.30881 -0.00397 0.00000 -0.00937 -0.00937 2.29944 R25 2.66848 -0.00436 0.00000 -0.01691 -0.01713 2.65136 A1 2.06073 -0.00045 0.00000 0.00365 0.00441 2.06514 A2 2.10909 0.00041 0.00000 -0.00576 -0.00620 2.10289 A3 2.10274 -0.00004 0.00000 0.00025 -0.00013 2.10261 A4 2.07972 0.00059 0.00000 0.01787 0.01622 2.09594 A5 2.10336 -0.00018 0.00000 0.00214 0.00071 2.10408 A6 1.62751 -0.00028 0.00000 -0.01729 -0.01693 1.61059 A7 2.02591 -0.00029 0.00000 0.01699 0.01528 2.04119 A8 1.75012 -0.00055 0.00000 -0.05613 -0.05585 1.69427 A9 1.69755 0.00053 0.00000 -0.01844 -0.01802 1.67953 A10 1.97914 -0.00015 0.00000 -0.00530 -0.00558 1.97356 A11 1.86834 -0.00002 0.00000 0.00811 0.00821 1.87655 A12 1.92751 -0.00001 0.00000 -0.00893 -0.00885 1.91866 A13 1.90404 0.00033 0.00000 0.00789 0.00822 1.91226 A14 1.92060 -0.00009 0.00000 0.00550 0.00528 1.92588 A15 1.85951 -0.00005 0.00000 -0.00713 -0.00717 1.85234 A16 1.98199 -0.00013 0.00000 0.00649 0.00658 1.98857 A17 1.90676 0.00028 0.00000 0.00688 0.00724 1.91400 A18 1.91698 -0.00003 0.00000 -0.00062 -0.00099 1.91599 A19 1.87918 0.00000 0.00000 -0.01460 -0.01467 1.86452 A20 1.92374 -0.00015 0.00000 -0.00257 -0.00257 1.92117 A21 1.85007 0.00004 0.00000 0.00416 0.00413 1.85420 A22 2.09921 0.00051 0.00000 -0.01466 -0.01637 2.08284 A23 2.02089 -0.00026 0.00000 -0.01676 -0.01911 2.00179 A24 1.73065 -0.00048 0.00000 0.04668 0.04642 1.77707 A25 2.09976 -0.00013 0.00000 -0.00652 -0.00834 2.09142 A26 1.60663 -0.00025 0.00000 0.02042 0.02082 1.62746 A27 1.71068 0.00043 0.00000 0.03413 0.03492 1.74560 A28 2.06393 -0.00032 0.00000 -0.01010 -0.01005 2.05388 A29 2.10157 -0.00011 0.00000 0.00590 0.00556 2.10714 A30 2.10608 0.00037 0.00000 -0.00086 -0.00113 2.10496 A31 2.35537 -0.00028 0.00000 -0.00822 -0.00832 2.34706 A32 1.89882 0.00158 0.00000 0.01462 0.01479 1.91361 A33 2.02886 -0.00130 0.00000 -0.00632 -0.00641 2.02246 A34 1.72934 -0.00043 0.00000 -0.00682 -0.00640 1.72294 A35 1.86112 0.00081 0.00000 0.02409 0.02310 1.88421 A36 1.56665 -0.00030 0.00000 0.08206 0.08358 1.65023 A37 1.87031 -0.00030 0.00000 -0.01158 -0.01209 1.85823 A38 2.10381 0.00031 0.00000 -0.01103 -0.01357 2.09024 A39 2.20315 -0.00003 0.00000 -0.02936 -0.03282 2.17033 A40 1.88366 0.00082 0.00000 -0.00993 -0.01121 1.87245 A41 1.75352 -0.00033 0.00000 0.03276 0.03357 1.78709 A42 1.55911 -0.00042 0.00000 -0.05147 -0.05134 1.50777 A43 1.86607 -0.00041 0.00000 0.00101 0.00102 1.86709 A44 2.19774 0.00000 0.00000 0.00747 0.00672 2.20446 A45 2.09470 0.00040 0.00000 0.01055 0.01070 2.10539 A46 2.35307 -0.00013 0.00000 0.00437 0.00448 2.35755 A47 1.90020 0.00155 0.00000 0.01236 0.01213 1.91233 A48 2.02991 -0.00142 0.00000 -0.01675 -0.01664 2.01327 A49 1.88883 -0.00242 0.00000 -0.01699 -0.01729 1.87154 D1 0.60410 0.00006 0.00000 -0.02708 -0.02726 0.57684 D2 -2.95743 0.00033 0.00000 0.07660 0.07621 -2.88122 D3 -1.20520 0.00075 0.00000 0.04480 0.04496 -1.16024 D4 -2.69285 -0.00047 0.00000 -0.04052 -0.04065 -2.73349 D5 0.02880 -0.00020 0.00000 0.06316 0.06283 0.09163 D6 1.78103 0.00023 0.00000 0.03137 0.03158 1.81261 D7 0.02004 -0.00012 0.00000 0.02901 0.02884 0.04888 D8 2.99964 -0.00049 0.00000 -0.00614 -0.00628 2.99336 D9 -2.96679 0.00036 0.00000 0.04296 0.04279 -2.92400 D10 0.01282 -0.00001 0.00000 0.00780 0.00766 0.02048 D11 -0.64006 0.00000 0.00000 0.04841 0.04838 -0.59168 D12 1.46066 0.00031 0.00000 0.06055 0.06085 1.52150 D13 -2.80493 0.00024 0.00000 0.05200 0.05231 -2.75261 D14 2.90330 -0.00027 0.00000 -0.04726 -0.04801 2.85529 D15 -1.27917 0.00004 0.00000 -0.03512 -0.03555 -1.31471 D16 0.73844 -0.00003 0.00000 -0.04367 -0.04408 0.69436 D17 1.09863 -0.00050 0.00000 -0.00048 -0.00100 1.09763 D18 -3.08383 -0.00019 0.00000 0.01167 0.01146 -3.07237 D19 -1.06623 -0.00026 0.00000 0.00312 0.00293 -1.06330 D20 0.98159 0.00041 0.00000 -0.05650 -0.05561 0.92597 D21 2.93225 0.00009 0.00000 -0.04482 -0.04412 2.88813 D22 -1.24889 0.00038 0.00000 -0.04160 -0.04155 -1.29045 D23 -1.12006 -0.00004 0.00000 -0.06104 -0.06056 -1.18062 D24 0.83060 -0.00036 0.00000 -0.04936 -0.04907 0.78153 D25 2.93264 -0.00007 0.00000 -0.04614 -0.04650 2.88614 D26 3.09913 0.00025 0.00000 -0.06015 -0.06003 3.03910 D27 -1.23339 -0.00007 0.00000 -0.04846 -0.04854 -1.28193 D28 0.86865 0.00022 0.00000 -0.04525 -0.04597 0.82268 D29 0.09546 -0.00024 0.00000 -0.06448 -0.06447 0.03099 D30 2.19333 -0.00013 0.00000 -0.07394 -0.07370 2.11963 D31 -2.06751 0.00007 0.00000 -0.06536 -0.06513 -2.13264 D32 -1.98490 -0.00035 0.00000 -0.07678 -0.07695 -2.06185 D33 0.11297 -0.00023 0.00000 -0.08624 -0.08619 0.02678 D34 2.13531 -0.00004 0.00000 -0.07766 -0.07761 2.05770 D35 2.26408 -0.00043 0.00000 -0.07588 -0.07612 2.18796 D36 -1.92124 -0.00032 0.00000 -0.08535 -0.08536 -2.00659 D37 0.10111 -0.00012 0.00000 -0.07676 -0.07678 0.02432 D38 0.49786 0.00023 0.00000 0.06345 0.06346 0.56132 D39 -3.01727 0.00054 0.00000 -0.04510 -0.04413 -3.06140 D40 -1.20951 0.00069 0.00000 0.01431 0.01500 -1.19451 D41 -1.61555 -0.00005 0.00000 0.06088 0.06049 -1.55506 D42 1.15250 0.00026 0.00000 -0.04766 -0.04709 1.10541 D43 2.96026 0.00042 0.00000 0.01174 0.01203 2.97229 D44 2.65715 -0.00001 0.00000 0.06542 0.06501 2.72215 D45 -0.85798 0.00029 0.00000 -0.04313 -0.04258 -0.90056 D46 0.94978 0.00045 0.00000 0.01628 0.01655 0.96632 D47 -0.58508 0.00001 0.00000 -0.04211 -0.04169 -0.62677 D48 2.71894 0.00043 0.00000 -0.00751 -0.00726 2.71168 D49 2.94694 -0.00029 0.00000 0.07363 0.07387 3.02081 D50 -0.03223 0.00012 0.00000 0.10823 0.10831 0.07607 D51 1.19256 -0.00062 0.00000 0.02246 0.02197 1.21452 D52 -1.78661 -0.00021 0.00000 0.05706 0.05640 -1.73021 D53 -0.91467 0.00042 0.00000 -0.05421 -0.05411 -0.96878 D54 1.02399 0.00016 0.00000 -0.06244 -0.06314 0.96085 D55 -3.02522 0.00020 0.00000 -0.05747 -0.05653 -3.08175 D56 -3.02856 0.00002 0.00000 -0.05000 -0.04999 -3.07855 D57 -1.08990 -0.00025 0.00000 -0.05824 -0.05901 -1.14891 D58 1.14407 -0.00021 0.00000 -0.05326 -0.05240 1.09168 D59 1.14283 0.00014 0.00000 -0.05148 -0.05110 1.09173 D60 3.08150 -0.00012 0.00000 -0.05972 -0.06013 3.02136 D61 -0.96772 -0.00008 0.00000 -0.05474 -0.05351 -1.02123 D62 -1.26017 0.00074 0.00000 0.01685 0.01609 -1.24407 D63 3.09169 0.00012 0.00000 -0.00331 -0.00301 3.08868 D64 0.40020 0.00020 0.00000 0.10724 0.10766 0.50786 D65 1.89980 0.00054 0.00000 0.01124 0.01053 1.91032 D66 -0.03153 -0.00008 0.00000 -0.00892 -0.00858 -0.04011 D67 -2.72302 0.00000 0.00000 0.10163 0.10210 -2.62093 D68 0.02083 0.00017 0.00000 -0.01661 -0.01667 0.00416 D69 -3.10626 0.00001 0.00000 -0.02097 -0.02101 -3.12728 D70 0.06347 -0.00005 0.00000 0.06481 0.06515 0.12862 D71 -1.80994 0.00017 0.00000 0.03146 0.03147 -1.77846 D72 1.85524 0.00007 0.00000 -0.00805 -0.00854 1.84670 D73 1.90217 -0.00032 0.00000 0.06230 0.06228 1.96445 D74 0.02876 -0.00011 0.00000 0.02896 0.02860 0.05737 D75 -2.58925 -0.00021 0.00000 -0.01055 -0.01141 -2.60065 D76 -1.72253 -0.00030 0.00000 -0.04984 -0.04806 -1.77059 D77 2.68725 -0.00009 0.00000 -0.08318 -0.08174 2.60552 D78 0.06924 -0.00018 0.00000 -0.12269 -0.12174 -0.05250 D79 1.15516 -0.00026 0.00000 -0.04781 -0.04730 1.10786 D80 -1.98116 -0.00044 0.00000 -0.04325 -0.04263 -2.02379 D81 3.11938 0.00037 0.00000 -0.04504 -0.04538 3.07400 D82 -0.01694 0.00019 0.00000 -0.04049 -0.04072 -0.05766 D83 -0.50881 0.00034 0.00000 -0.00920 -0.00931 -0.51812 D84 2.63806 0.00016 0.00000 -0.00464 -0.00464 2.63341 D85 -0.00288 -0.00023 0.00000 0.03492 0.03496 0.03208 D86 -3.14030 -0.00038 0.00000 0.03847 0.03855 -3.10175 Item Value Threshold Converged? Maximum Force 0.007083 0.000450 NO RMS Force 0.001055 0.000300 NO Maximum Displacement 0.167132 0.001800 NO RMS Displacement 0.045227 0.001200 NO Predicted change in Energy=-2.930800D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.351754 -0.673714 -0.683114 2 6 0 -1.458090 -1.388979 0.128714 3 6 0 -1.034773 -0.833113 1.440442 4 6 0 -0.926700 0.690297 1.438238 5 6 0 -1.305428 1.322466 0.140050 6 6 0 -2.298550 0.719617 -0.657826 7 1 0 -2.962514 -1.195337 -1.435565 8 1 0 -1.292846 -2.466296 -0.033987 9 1 0 -1.794747 -1.156361 2.206970 10 1 0 -1.611548 1.119902 2.222114 11 1 0 -1.156219 2.415601 0.098461 12 1 0 -2.879637 1.317353 -1.375286 13 1 0 0.114787 0.998127 1.727943 14 1 0 -0.058344 -1.293878 1.754930 15 6 0 1.380149 1.209031 -0.303366 16 6 0 0.232492 0.701885 -1.098275 17 6 0 0.296252 -0.697050 -1.040265 18 6 0 1.425046 -1.040895 -0.151496 19 1 0 -0.120141 1.268269 -1.965137 20 1 0 -0.032731 -1.391037 -1.814394 21 8 0 1.825559 2.313685 -0.059595 22 8 0 1.888335 -2.074904 0.292140 23 8 0 2.076271 0.132934 0.256606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403319 0.000000 3 C 2.503865 1.486208 0.000000 4 C 2.896798 2.514084 1.527240 0.000000 5 C 2.399402 2.715763 2.531954 1.492771 0.000000 6 C 1.394576 2.402331 2.900143 2.505258 1.409370 7 H 1.100591 2.178935 3.481208 3.994859 3.401151 8 H 2.180827 1.101993 2.215362 3.502227 3.792779 9 H 2.982581 2.118159 1.126772 2.180504 3.264380 10 H 3.493610 3.271140 2.181272 1.126072 2.114174 11 H 3.403532 3.816657 3.517073 2.196442 1.104055 12 H 2.173042 3.406912 3.994540 3.481822 2.185041 13 H 3.833024 3.275630 2.181188 1.124004 2.154905 14 H 3.404173 2.147769 1.124553 2.188900 3.317878 15 C 4.197147 3.871944 3.611518 2.936635 2.724300 16 C 2.956849 2.955551 3.226029 2.788864 2.069727 17 C 2.672085 2.218782 2.818518 3.092462 2.834955 18 C 3.831666 2.917560 2.937371 3.324905 3.622977 19 H 3.224124 3.638033 4.104914 3.545074 2.416538 20 H 2.678099 2.409839 3.450989 3.963679 3.578088 21 O 5.173323 4.952528 4.509317 3.528997 3.290205 22 O 4.570866 3.419907 3.377159 4.109052 4.665339 23 O 4.597952 3.850231 3.466021 3.274865 3.586706 6 7 8 9 10 6 C 0.000000 7 H 2.170893 0.000000 8 H 3.398626 2.523400 0.000000 9 H 3.461238 3.825344 2.643808 0.000000 10 H 2.987683 4.534761 4.248809 2.283673 0.000000 11 H 2.180195 4.319122 4.885605 4.196718 2.529044 12 H 1.099863 2.514779 4.316595 4.486514 3.819466 13 H 3.404946 4.928372 4.133770 2.918494 1.799797 14 H 3.859284 4.315457 2.469571 1.799541 2.908098 15 C 3.728001 5.091324 4.552527 4.687945 3.916152 16 C 2.569140 3.731123 3.673791 4.299700 3.821021 17 C 2.980973 3.320257 2.582259 3.889444 4.193344 18 C 4.149812 4.574207 3.071241 3.992839 4.418594 19 H 2.599143 3.798537 4.364809 5.107799 4.447401 20 H 3.305518 2.960648 2.431856 4.396719 5.009079 21 O 4.461749 6.093617 5.707305 5.503194 4.294766 22 O 5.122675 5.223920 3.221718 4.251516 5.116715 23 O 4.507709 5.478786 4.265137 4.522276 4.293872 11 12 13 14 15 11 H 0.000000 12 H 2.519573 0.000000 13 H 2.505973 4.324178 0.000000 14 H 4.208260 4.957466 2.298693 0.000000 15 C 2.837330 4.393919 2.402465 3.545475 0.000000 16 C 2.509485 3.184475 2.844139 3.494057 1.485327 17 C 3.618697 3.775755 3.251082 2.880114 2.313223 18 C 4.321200 5.058586 3.067031 2.428766 2.255492 19 H 2.578422 2.822259 3.710392 4.517445 2.239613 20 H 4.405875 3.953867 4.275280 3.570737 3.322618 21 O 2.987702 4.986240 2.802271 4.456018 1.215761 22 O 5.428762 6.084512 3.827600 2.557209 3.375961 23 O 3.960375 5.350415 2.600156 2.972768 1.398620 16 17 18 19 20 16 C 0.000000 17 C 1.401588 0.000000 18 C 2.314273 1.477267 0.000000 19 H 1.093888 2.211617 3.318002 0.000000 20 H 2.227889 1.090469 2.238960 2.665009 0.000000 21 O 2.492914 3.516393 3.379654 2.917145 4.500836 22 O 3.519323 2.491690 1.216810 4.506228 2.931835 23 O 2.357738 2.353554 1.403037 3.324057 3.325570 21 22 23 21 O 0.000000 22 O 4.403110 0.000000 23 O 2.217773 2.216107 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.395060 -0.378861 -0.729962 2 6 0 -1.580037 -1.264792 -0.008734 3 6 0 -1.099024 -0.897475 1.348660 4 6 0 -0.832090 0.598130 1.504776 5 6 0 -1.144386 1.399681 0.284795 6 6 0 -2.196270 0.990902 -0.559458 7 1 0 -3.058118 -0.751847 -1.525284 8 1 0 -1.528694 -2.330233 -0.285482 9 1 0 -1.887585 -1.219053 2.086479 10 1 0 -1.467110 1.011463 2.337809 11 1 0 -0.881634 2.469638 0.356142 12 1 0 -2.712603 1.718152 -1.203046 13 1 0 0.236302 0.763741 1.812177 14 1 0 -0.175749 -1.487835 1.600967 15 6 0 1.513942 1.055147 -0.201416 16 6 0 0.318392 0.756765 -1.030768 17 6 0 0.235454 -0.639488 -1.120481 18 6 0 1.323301 -1.190654 -0.286740 19 1 0 0.025767 1.445029 -1.829050 20 1 0 -0.165446 -1.209937 -1.958925 21 8 0 2.072872 2.075597 0.151223 22 8 0 1.676434 -2.308227 0.040297 23 8 0 2.094386 -0.140526 0.234002 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2369766 0.8831344 0.6779876 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.5639973504 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\Regioselectivity\Exo\guess3 frozen\distance2\KK_exo_distance2_frozen2_DER.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999595 -0.019460 -0.003493 0.020476 Ang= -3.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.485324633284E-01 A.U. after 15 cycles NFock= 14 Conv=0.70D-08 -V/T= 0.9990 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 0.003143935 0.001057188 0.003386472 2 6 0.005633470 0.007916789 -0.010195769 3 6 -0.002020950 0.002821354 0.000335312 4 6 -0.001753529 -0.002521977 0.001306232 5 6 -0.001339365 -0.003411899 -0.005006917 6 6 0.003121217 -0.004664590 0.002587823 7 1 -0.000071665 0.000275771 0.001341956 8 1 -0.002077135 0.000225371 0.001654926 9 1 0.000205122 0.000976373 -0.000124319 10 1 0.000040819 -0.001587630 0.000539537 11 1 0.000759967 -0.000382516 -0.001577754 12 1 -0.000318019 -0.000171062 0.001324219 13 1 -0.000109937 -0.000224758 0.000165540 14 1 -0.000119527 0.000806372 0.000337932 15 6 0.001084067 0.005325982 -0.001980881 16 6 -0.007635946 0.017001673 -0.002078109 17 6 -0.011417108 -0.020364469 0.000863661 18 6 -0.000015691 -0.006155423 -0.001204175 19 1 -0.000392822 0.001832542 -0.000700169 20 1 0.000580526 -0.000695262 -0.001671126 21 8 0.003721631 0.013207607 0.002425668 22 8 0.004322492 -0.011829632 0.003284044 23 8 0.004658450 0.000562195 0.004985895 ------------------------------------------------------------------- Cartesian Forces: Max 0.020364469 RMS 0.005004322 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019693985 RMS 0.003176220 Search for a saddle point. Step number 22 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- -0.07699 0.00159 0.00470 0.00811 0.01018 Eigenvalues --- 0.01736 0.01851 0.02044 0.02109 0.02325 Eigenvalues --- 0.02894 0.02936 0.03248 0.03685 0.04036 Eigenvalues --- 0.04149 0.04736 0.05015 0.05247 0.05435 Eigenvalues --- 0.06626 0.06932 0.07270 0.07495 0.08240 Eigenvalues --- 0.08647 0.08709 0.09076 0.09567 0.10372 Eigenvalues --- 0.11779 0.12846 0.13123 0.14842 0.15241 Eigenvalues --- 0.15738 0.20064 0.22325 0.24997 0.25044 Eigenvalues --- 0.27467 0.29751 0.31174 0.31188 0.31193 Eigenvalues --- 0.31233 0.31584 0.32181 0.33320 0.33378 Eigenvalues --- 0.33801 0.33826 0.33917 0.33933 0.34068 Eigenvalues --- 0.34533 0.35408 0.43342 0.46589 0.50753 Eigenvalues --- 0.61943 0.94879 0.97782 Eigenvectors required to have negative eigenvalues: R15 R6 R20 D77 D64 1 0.58547 0.52146 -0.16558 0.15463 -0.15406 D75 D67 D84 D47 D38 1 -0.14730 -0.13774 0.12326 0.11483 -0.11267 RFO step: Lambda0=1.092502729D-03 Lambda=-3.87376802D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03990843 RMS(Int)= 0.00067371 Iteration 2 RMS(Cart)= 0.00078372 RMS(Int)= 0.00028034 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00028034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65189 -0.00610 0.00000 -0.02309 -0.02292 2.62897 R2 2.63537 -0.00422 0.00000 0.00332 0.00331 2.63867 R3 2.07982 -0.00101 0.00000 -0.00216 -0.00216 2.07765 R4 2.80853 0.00028 0.00000 0.00390 0.00381 2.81234 R5 2.08247 -0.00078 0.00000 -0.00061 -0.00061 2.08186 R6 4.19289 -0.00562 0.00000 -0.03185 -0.03162 4.16127 R7 2.88606 -0.00443 0.00000 -0.01298 -0.01284 2.87322 R8 2.12929 -0.00050 0.00000 -0.00077 -0.00077 2.12852 R9 2.12510 -0.00034 0.00000 -0.00101 -0.00101 2.12408 R10 2.82093 0.00098 0.00000 -0.00151 -0.00131 2.81962 R11 2.12797 -0.00025 0.00000 0.00046 0.00046 2.12843 R12 2.12406 -0.00012 0.00000 0.00027 0.00027 2.12433 R13 2.66332 -0.00402 0.00000 -0.02674 -0.02692 2.63640 R14 2.08636 -0.00022 0.00000 -0.00184 -0.00184 2.08452 R15 3.91122 -0.00354 0.00000 0.14140 0.14111 4.05233 R16 2.07844 -0.00079 0.00000 -0.00104 -0.00104 2.07740 R17 2.80686 0.00942 0.00000 0.00992 0.00998 2.81684 R18 2.29746 0.01385 0.00000 0.00997 0.00997 2.30743 R19 2.64301 0.01274 0.00000 0.02055 0.02055 2.66356 R20 2.64862 0.01969 0.00000 0.01644 0.01634 2.66496 R21 2.06715 0.00163 0.00000 -0.00117 -0.00117 2.06598 R22 2.79163 0.00821 0.00000 0.01809 0.01805 2.80968 R23 2.06069 0.00145 0.00000 0.00271 0.00271 2.06340 R24 2.29944 0.01290 0.00000 0.00827 0.00827 2.30771 R25 2.65136 0.01307 0.00000 0.01566 0.01560 2.66695 A1 2.06514 0.00116 0.00000 -0.00155 -0.00125 2.06389 A2 2.10289 -0.00073 0.00000 0.00581 0.00565 2.10854 A3 2.10261 -0.00026 0.00000 -0.00346 -0.00361 2.09899 A4 2.09594 -0.00164 0.00000 -0.00210 -0.00249 2.09346 A5 2.10408 0.00048 0.00000 -0.00027 -0.00072 2.10335 A6 1.61059 0.00146 0.00000 0.00677 0.00673 1.61732 A7 2.04119 0.00049 0.00000 -0.01172 -0.01209 2.02911 A8 1.69427 0.00191 0.00000 0.02671 0.02667 1.72094 A9 1.67953 -0.00121 0.00000 0.01275 0.01299 1.69252 A10 1.97356 0.00070 0.00000 0.00503 0.00495 1.97851 A11 1.87655 0.00036 0.00000 -0.00071 -0.00065 1.87591 A12 1.91866 0.00013 0.00000 0.00538 0.00538 1.92405 A13 1.91226 -0.00150 0.00000 -0.00832 -0.00823 1.90403 A14 1.92588 0.00004 0.00000 -0.00428 -0.00434 1.92153 A15 1.85234 0.00024 0.00000 0.00275 0.00271 1.85505 A16 1.98857 -0.00030 0.00000 -0.00462 -0.00437 1.98420 A17 1.91400 -0.00138 0.00000 -0.00958 -0.00947 1.90453 A18 1.91599 0.00034 0.00000 0.00118 0.00096 1.91695 A19 1.86452 0.00099 0.00000 0.00883 0.00870 1.87322 A20 1.92117 0.00033 0.00000 0.00328 0.00323 1.92440 A21 1.85420 0.00005 0.00000 0.00134 0.00134 1.85554 A22 2.08284 -0.00205 0.00000 0.00664 0.00629 2.08913 A23 2.00179 0.00076 0.00000 0.01164 0.01076 2.01255 A24 1.77707 0.00211 0.00000 -0.02147 -0.02176 1.75531 A25 2.09142 0.00096 0.00000 0.00968 0.00909 2.10050 A26 1.62746 0.00052 0.00000 -0.00928 -0.00930 1.61816 A27 1.74560 -0.00198 0.00000 -0.02721 -0.02669 1.71891 A28 2.05388 0.00143 0.00000 0.00586 0.00575 2.05963 A29 2.10714 -0.00048 0.00000 -0.00719 -0.00724 2.09989 A30 2.10496 -0.00075 0.00000 0.00428 0.00429 2.10925 A31 2.34706 0.00056 0.00000 0.00498 0.00495 2.35201 A32 1.91361 -0.00442 0.00000 -0.01197 -0.01199 1.90163 A33 2.02246 0.00386 0.00000 0.00712 0.00709 2.02955 A34 1.72294 0.00130 0.00000 0.00276 0.00286 1.72580 A35 1.88421 -0.00256 0.00000 -0.00879 -0.00946 1.87475 A36 1.65023 0.00060 0.00000 -0.05655 -0.05567 1.59456 A37 1.85823 0.00117 0.00000 0.00868 0.00852 1.86675 A38 2.09024 -0.00099 0.00000 0.00814 0.00704 2.09728 A39 2.17033 0.00018 0.00000 0.02339 0.02216 2.19249 A40 1.87245 -0.00252 0.00000 0.00059 -0.00023 1.87222 A41 1.78709 0.00129 0.00000 -0.02679 -0.02620 1.76089 A42 1.50777 0.00139 0.00000 0.02265 0.02265 1.53042 A43 1.86709 0.00096 0.00000 0.00171 0.00154 1.86863 A44 2.20446 -0.00020 0.00000 0.00147 0.00161 2.20607 A45 2.10539 -0.00092 0.00000 -0.00340 -0.00330 2.10209 A46 2.35755 0.00014 0.00000 -0.00231 -0.00225 2.35531 A47 1.91233 -0.00386 0.00000 -0.00941 -0.00956 1.90277 A48 2.01327 0.00372 0.00000 0.01178 0.01184 2.02511 A49 1.87154 0.00617 0.00000 0.01311 0.01295 1.88449 D1 0.57684 0.00073 0.00000 0.00758 0.00765 0.58449 D2 -2.88122 -0.00166 0.00000 -0.04618 -0.04620 -2.92742 D3 -1.16024 -0.00213 0.00000 -0.02724 -0.02705 -1.18729 D4 -2.73349 0.00185 0.00000 0.01262 0.01260 -2.72089 D5 0.09163 -0.00053 0.00000 -0.04114 -0.04125 0.05038 D6 1.81261 -0.00101 0.00000 -0.02219 -0.02210 1.79051 D7 0.04888 -0.00013 0.00000 -0.02411 -0.02418 0.02470 D8 2.99336 0.00089 0.00000 -0.00688 -0.00711 2.98625 D9 -2.92400 -0.00121 0.00000 -0.03008 -0.03003 -2.95403 D10 0.02048 -0.00019 0.00000 -0.01285 -0.01296 0.00752 D11 -0.59168 -0.00042 0.00000 0.00681 0.00680 -0.58488 D12 1.52150 -0.00162 0.00000 -0.00096 -0.00088 1.52062 D13 -2.75261 -0.00107 0.00000 0.00470 0.00478 -2.74784 D14 2.85529 0.00187 0.00000 0.05673 0.05651 2.91180 D15 -1.31471 0.00067 0.00000 0.04896 0.04883 -1.26588 D16 0.69436 0.00121 0.00000 0.05462 0.05449 0.74885 D17 1.09763 0.00211 0.00000 0.03031 0.03020 1.12783 D18 -3.07237 0.00091 0.00000 0.02254 0.02252 -3.04986 D19 -1.06330 0.00146 0.00000 0.02819 0.02818 -1.03513 D20 0.92597 -0.00053 0.00000 0.05043 0.05078 0.97675 D21 2.88813 0.00016 0.00000 0.04110 0.04141 2.92954 D22 -1.29045 -0.00040 0.00000 0.04104 0.04114 -1.24930 D23 -1.18062 0.00067 0.00000 0.04823 0.04853 -1.13209 D24 0.78153 0.00136 0.00000 0.03890 0.03916 0.82069 D25 2.88614 0.00079 0.00000 0.03884 0.03890 2.92504 D26 3.03910 0.00004 0.00000 0.05261 0.05269 3.09179 D27 -1.28193 0.00073 0.00000 0.04328 0.04332 -1.23861 D28 0.82268 0.00016 0.00000 0.04322 0.04306 0.86574 D29 0.03099 0.00001 0.00000 -0.00523 -0.00521 0.02578 D30 2.11963 0.00009 0.00000 -0.00383 -0.00371 2.11592 D31 -2.13264 -0.00046 0.00000 -0.00708 -0.00700 -2.13964 D32 -2.06185 0.00014 0.00000 -0.00184 -0.00188 -2.06374 D33 0.02678 0.00022 0.00000 -0.00044 -0.00038 0.02640 D34 2.05770 -0.00033 0.00000 -0.00369 -0.00367 2.05403 D35 2.18796 0.00072 0.00000 0.00223 0.00215 2.19010 D36 -2.00659 0.00080 0.00000 0.00362 0.00365 -2.00294 D37 0.02432 0.00025 0.00000 0.00038 0.00036 0.02469 D38 0.56132 -0.00014 0.00000 -0.00828 -0.00828 0.55304 D39 -3.06140 -0.00053 0.00000 0.05278 0.05309 -3.00831 D40 -1.19451 -0.00140 0.00000 0.01377 0.01415 -1.18036 D41 -1.55506 0.00109 0.00000 0.00045 0.00029 -1.55477 D42 1.10541 0.00071 0.00000 0.06151 0.06165 1.16706 D43 2.97229 -0.00016 0.00000 0.02250 0.02271 2.99501 D44 2.72215 0.00033 0.00000 -0.00758 -0.00773 2.71442 D45 -0.90056 -0.00005 0.00000 0.05348 0.05363 -0.84693 D46 0.96632 -0.00092 0.00000 0.01447 0.01469 0.98101 D47 -0.62677 -0.00038 0.00000 0.02207 0.02215 -0.60462 D48 2.71168 -0.00142 0.00000 0.00622 0.00634 2.71802 D49 3.02081 0.00015 0.00000 -0.04263 -0.04274 2.97807 D50 0.07607 -0.00090 0.00000 -0.05848 -0.05855 0.01752 D51 1.21452 0.00196 0.00000 -0.00712 -0.00754 1.20698 D52 -1.73021 0.00091 0.00000 -0.02297 -0.02335 -1.75356 D53 -0.96878 -0.00082 0.00000 0.04515 0.04526 -0.92353 D54 0.96085 0.00025 0.00000 0.05321 0.05296 1.01381 D55 -3.08175 -0.00018 0.00000 0.04910 0.04939 -3.03236 D56 -3.07855 0.00076 0.00000 0.04493 0.04508 -3.03347 D57 -1.14891 0.00183 0.00000 0.05299 0.05278 -1.09613 D58 1.09168 0.00139 0.00000 0.04887 0.04921 1.14089 D59 1.09173 -0.00001 0.00000 0.04188 0.04207 1.13380 D60 3.02136 0.00106 0.00000 0.04994 0.04977 3.07114 D61 -1.02123 0.00063 0.00000 0.04583 0.04620 -0.97503 D62 -1.24407 -0.00094 0.00000 0.01826 0.01775 -1.22633 D63 3.08868 0.00100 0.00000 0.02425 0.02446 3.11313 D64 0.50786 0.00031 0.00000 -0.04473 -0.04448 0.46338 D65 1.91032 -0.00160 0.00000 0.00570 0.00513 1.91545 D66 -0.04011 0.00034 0.00000 0.01169 0.01184 -0.02827 D67 -2.62093 -0.00036 0.00000 -0.05729 -0.05710 -2.67802 D68 0.00416 -0.00010 0.00000 0.01034 0.01028 0.01444 D69 -3.12728 -0.00062 0.00000 0.00036 0.00028 -3.12700 D70 0.12862 -0.00032 0.00000 -0.06001 -0.05964 0.06898 D71 -1.77846 -0.00111 0.00000 -0.03066 -0.03058 -1.80905 D72 1.84670 -0.00056 0.00000 -0.02923 -0.02931 1.81739 D73 1.96445 0.00061 0.00000 -0.05677 -0.05668 1.90777 D74 0.05737 -0.00017 0.00000 -0.02741 -0.02763 0.02974 D75 -2.60065 0.00037 0.00000 -0.02598 -0.02635 -2.62700 D76 -1.77059 0.00090 0.00000 0.00968 0.01053 -1.76005 D77 2.60552 0.00011 0.00000 0.03903 0.03959 2.64511 D78 -0.05250 0.00066 0.00000 0.04046 0.04086 -0.01164 D79 1.10786 0.00188 0.00000 0.05446 0.05480 1.16266 D80 -2.02379 0.00227 0.00000 0.04592 0.04629 -1.97751 D81 3.07400 -0.00002 0.00000 0.04442 0.04420 3.11819 D82 -0.05766 0.00038 0.00000 0.03588 0.03568 -0.02197 D83 -0.51812 -0.00033 0.00000 0.04460 0.04454 -0.47358 D84 2.63341 0.00007 0.00000 0.03606 0.03602 2.66944 D85 0.03208 -0.00005 0.00000 -0.02803 -0.02794 0.00414 D86 -3.10175 0.00027 0.00000 -0.03464 -0.03458 -3.13633 Item Value Threshold Converged? Maximum Force 0.019694 0.000450 NO RMS Force 0.003176 0.000300 NO Maximum Displacement 0.159751 0.001800 NO RMS Displacement 0.040008 0.001200 NO Predicted change in Energy=-1.627144D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.332664 -0.685982 -0.673717 2 6 0 -1.425364 -1.369450 0.129456 3 6 0 -1.014935 -0.796466 1.440201 4 6 0 -0.957204 0.722879 1.442449 5 6 0 -1.356128 1.339796 0.143770 6 6 0 -2.309643 0.710048 -0.656604 7 1 0 -2.941917 -1.221045 -1.416212 8 1 0 -1.269383 -2.452384 0.000596 9 1 0 -1.764676 -1.137816 2.208355 10 1 0 -1.658259 1.117569 2.230694 11 1 0 -1.199370 2.429277 0.071338 12 1 0 -2.905740 1.283754 -1.380498 13 1 0 0.072642 1.064989 1.735857 14 1 0 -0.023567 -1.221086 1.756900 15 6 0 1.402132 1.184473 -0.274816 16 6 0 0.264053 0.703027 -1.108426 17 6 0 0.295886 -0.706410 -1.073329 18 6 0 1.424485 -1.095406 -0.187004 19 1 0 -0.104424 1.311119 -1.938902 20 1 0 -0.049030 -1.382059 -1.858686 21 8 0 1.850991 2.282195 0.015810 22 8 0 1.885975 -2.154937 0.207604 23 8 0 2.071011 0.071520 0.273465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391189 0.000000 3 C 2.493444 1.488225 0.000000 4 C 2.890491 2.514153 1.520443 0.000000 5 C 2.392840 2.710168 2.522055 1.492077 0.000000 6 C 1.396325 2.392520 2.888329 2.497054 1.395124 7 H 1.099446 2.170494 3.471688 3.986210 3.392076 8 H 2.169203 1.101672 2.208907 3.501241 3.795873 9 H 2.972054 2.119106 1.126363 2.168134 3.250843 10 H 3.484712 3.264154 2.168473 1.126316 2.120358 11 H 3.397691 3.805887 3.509020 2.202359 1.103082 12 H 2.169750 3.392781 3.982311 3.475688 2.174358 13 H 3.828504 3.278878 2.176064 1.124149 2.156767 14 H 3.395020 2.153049 1.124016 2.179348 3.306965 15 C 4.196001 3.831539 3.564775 2.954410 2.794161 16 C 2.976786 2.946463 3.221769 2.828220 2.144401 17 C 2.658831 2.202048 2.836228 3.153132 2.897834 18 C 3.810602 2.880432 2.947530 3.410824 3.710988 19 H 3.248716 3.634341 4.085252 3.536495 2.430043 20 H 2.665269 2.418091 3.486911 4.019084 3.623097 21 O 5.175760 4.907334 4.440786 3.514645 3.345161 22 O 4.553182 3.404125 3.432203 4.229697 4.767438 23 O 4.567638 3.784412 3.411413 3.310722 3.656587 6 7 8 9 10 6 C 0.000000 7 H 2.169308 0.000000 8 H 3.393381 2.514142 0.000000 9 H 3.452475 3.811864 2.616793 0.000000 10 H 2.987786 4.518497 4.227189 2.258004 0.000000 11 H 2.172177 4.309771 4.882676 4.196494 2.567874 12 H 1.099314 2.505315 4.306253 4.477264 3.824204 13 H 3.394869 4.924333 4.145368 2.907119 1.801013 14 H 3.844532 4.311079 2.480475 1.800614 2.892405 15 C 3.761398 5.095102 4.521015 4.646272 3.955762 16 C 2.613064 3.751671 3.679400 4.301801 3.875159 17 C 2.994795 3.296330 2.579110 3.898907 4.249959 18 C 4.174195 4.537864 3.022170 3.988771 4.499537 19 H 2.620795 3.838806 4.391212 5.094454 4.453919 20 H 3.306401 2.930957 2.468156 4.420852 5.055768 21 O 4.498295 6.106992 5.670380 5.438454 4.310093 22 O 5.153465 5.178559 3.176100 4.285417 5.231040 23 O 4.523591 5.445657 4.195567 4.463047 4.339633 11 12 13 14 15 11 H 0.000000 12 H 2.516297 0.000000 13 H 2.499985 4.316282 0.000000 14 H 4.189127 4.942106 2.288195 0.000000 15 C 2.904682 4.448612 2.413427 3.456472 0.000000 16 C 2.552135 3.234015 2.873605 3.463384 1.490610 17 C 3.657676 3.782264 3.328546 2.894328 2.331703 18 C 4.401676 5.082881 3.192519 2.427223 2.281679 19 H 2.547597 2.856560 3.687247 4.480798 2.248317 20 H 4.424315 3.936498 4.350125 3.619257 3.346879 21 O 3.054410 5.056981 2.757295 4.338010 1.221037 22 O 5.527472 6.107962 3.998957 2.630351 3.408591 23 O 4.036740 5.382672 2.668155 2.873789 1.409495 16 17 18 19 20 16 C 0.000000 17 C 1.410234 0.000000 18 C 2.330233 1.486817 0.000000 19 H 1.093271 2.231567 3.346352 0.000000 20 H 2.237967 1.091904 2.246762 2.694941 0.000000 21 O 2.505205 3.540669 3.410458 2.930450 4.533274 22 O 3.539848 2.503477 1.221185 4.536818 2.934474 23 O 2.360831 2.360105 1.411291 3.341211 3.339691 21 22 23 21 O 0.000000 22 O 4.441413 0.000000 23 O 2.236488 2.235103 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.352761 -0.535534 -0.707312 2 6 0 -1.483387 -1.310554 0.053569 3 6 0 -1.041181 -0.833821 1.392222 4 6 0 -0.900675 0.677699 1.477740 5 6 0 -1.266491 1.386005 0.216480 6 6 0 -2.253626 0.854111 -0.613595 7 1 0 -2.990933 -0.994944 -1.475725 8 1 0 -1.386808 -2.391625 -0.135212 9 1 0 -1.807753 -1.175670 2.143354 10 1 0 -1.578477 1.065925 2.289192 11 1 0 -1.050615 2.467677 0.203424 12 1 0 -2.818179 1.498401 -1.302554 13 1 0 0.146550 0.946591 1.785516 14 1 0 -0.074169 -1.328546 1.681268 15 6 0 1.478828 1.104143 -0.220684 16 6 0 0.315463 0.731978 -1.075080 17 6 0 0.270415 -0.676894 -1.117615 18 6 0 1.376891 -1.174946 -0.258382 19 1 0 -0.020026 1.404038 -1.869451 20 1 0 -0.111518 -1.288488 -1.937575 21 8 0 1.987137 2.158141 0.128089 22 8 0 1.780255 -2.278140 0.075612 23 8 0 2.086493 -0.072062 0.263013 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2207583 0.8789184 0.6738783 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.4133073357 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\Regioselectivity\Exo\guess3 frozen\distance2\KK_exo_distance2_frozen2_DER.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999574 0.020016 0.002434 -0.021116 Ang= 3.35 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.501613133033E-01 A.U. after 15 cycles NFock= 14 Conv=0.43D-08 -V/T= 0.9989 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 -0.000997553 -0.000944094 -0.000505093 2 6 0.002047231 -0.000473944 -0.000261952 3 6 -0.000210293 -0.000718438 0.000043670 4 6 -0.000072356 0.001245784 -0.000329985 5 6 -0.001868382 0.001110813 0.002239841 6 6 0.000676363 0.000876728 -0.000139792 7 1 -0.000086101 -0.000167227 -0.000087186 8 1 -0.000352827 -0.000282754 0.000629066 9 1 -0.000017107 -0.000305424 -0.000158927 10 1 0.000088711 0.000060750 -0.000209211 11 1 0.000648125 -0.000344787 -0.000796370 12 1 -0.000180537 0.000288267 0.000154642 13 1 -0.000126138 0.000347768 -0.000093241 14 1 0.000030104 -0.000076342 0.000033118 15 6 -0.000047469 -0.000150456 0.000776881 16 6 0.002408699 -0.001054027 -0.001007308 17 6 -0.000717190 0.000467102 0.000445190 18 6 0.000342727 -0.000107387 0.000188753 19 1 -0.000299126 0.000209711 0.000358073 20 1 -0.000077726 0.000243249 -0.000179945 21 8 -0.000503265 -0.001716739 -0.000407738 22 8 -0.000174421 0.001300588 -0.000643631 23 8 -0.000511470 0.000190860 -0.000048856 ------------------------------------------------------------------- Cartesian Forces: Max 0.002408699 RMS 0.000741512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001825412 RMS 0.000356343 Search for a saddle point. Step number 23 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 7 8 10 11 12 14 15 16 18 19 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.07748 0.00203 0.00410 0.00833 0.00966 Eigenvalues --- 0.01704 0.01840 0.02037 0.02105 0.02331 Eigenvalues --- 0.02813 0.02950 0.03237 0.03687 0.04054 Eigenvalues --- 0.04187 0.04713 0.05005 0.05259 0.05442 Eigenvalues --- 0.06748 0.07026 0.07281 0.07503 0.08233 Eigenvalues --- 0.08674 0.08723 0.09106 0.09671 0.10429 Eigenvalues --- 0.11832 0.12928 0.12996 0.14848 0.15276 Eigenvalues --- 0.15753 0.20087 0.22315 0.24997 0.25050 Eigenvalues --- 0.27477 0.29752 0.31175 0.31189 0.31193 Eigenvalues --- 0.31234 0.31627 0.32285 0.33326 0.33378 Eigenvalues --- 0.33816 0.33868 0.33918 0.33938 0.34106 Eigenvalues --- 0.34612 0.35419 0.43381 0.46621 0.51470 Eigenvalues --- 0.62137 0.94882 0.98188 Eigenvectors required to have negative eigenvalues: R15 R6 R20 D77 D75 1 0.58520 0.52711 -0.16416 0.15286 -0.15099 D64 D67 D84 D83 D47 1 -0.14888 -0.13486 0.12764 0.11528 0.11498 RFO step: Lambda0=9.244208583D-06 Lambda=-8.05573117D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05364850 RMS(Int)= 0.00103754 Iteration 2 RMS(Cart)= 0.00127413 RMS(Int)= 0.00037416 Iteration 3 RMS(Cart)= 0.00000069 RMS(Int)= 0.00037416 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62897 0.00097 0.00000 0.01680 0.01671 2.64567 R2 2.63867 0.00140 0.00000 0.00352 0.00354 2.64221 R3 2.07765 0.00019 0.00000 0.00073 0.00073 2.07838 R4 2.81234 0.00002 0.00000 0.00323 0.00351 2.81584 R5 2.08186 0.00015 0.00000 0.00262 0.00262 2.08447 R6 4.16127 -0.00010 0.00000 -0.11503 -0.11527 4.04600 R7 2.87322 0.00140 0.00000 0.01195 0.01226 2.88549 R8 2.12852 0.00000 0.00000 -0.00063 -0.00063 2.12788 R9 2.12408 0.00006 0.00000 0.00026 0.00026 2.12435 R10 2.81962 -0.00071 0.00000 -0.00981 -0.00984 2.80978 R11 2.12843 -0.00018 0.00000 -0.00139 -0.00139 2.12704 R12 2.12433 -0.00003 0.00000 -0.00006 -0.00006 2.12427 R13 2.63640 -0.00002 0.00000 -0.00229 -0.00218 2.63423 R14 2.08452 -0.00020 0.00000 -0.00298 -0.00298 2.08154 R15 4.05233 0.00099 0.00000 0.07522 0.07525 4.12758 R16 2.07740 0.00015 0.00000 0.00105 0.00105 2.07846 R17 2.81684 -0.00070 0.00000 -0.01012 -0.01005 2.80679 R18 2.30743 -0.00183 0.00000 -0.00377 -0.00377 2.30365 R19 2.66356 -0.00108 0.00000 -0.00273 -0.00257 2.66099 R20 2.66496 -0.00079 0.00000 0.00006 -0.00041 2.66455 R21 2.06598 -0.00005 0.00000 -0.00197 -0.00197 2.06401 R22 2.80968 -0.00036 0.00000 0.00429 0.00415 2.81383 R23 2.06340 0.00000 0.00000 0.00299 0.00299 2.06639 R24 2.30771 -0.00140 0.00000 -0.00352 -0.00352 2.30419 R25 2.66695 -0.00090 0.00000 -0.00810 -0.00806 2.65889 A1 2.06389 -0.00033 0.00000 -0.00385 -0.00393 2.05996 A2 2.10854 0.00005 0.00000 -0.00269 -0.00268 2.10586 A3 2.09899 0.00026 0.00000 0.00510 0.00509 2.10408 A4 2.09346 -0.00016 0.00000 -0.01265 -0.01321 2.08025 A5 2.10335 0.00009 0.00000 0.00047 -0.00023 2.10312 A6 1.61732 -0.00001 0.00000 0.00963 0.00966 1.62699 A7 2.02911 -0.00003 0.00000 -0.01014 -0.01110 2.01800 A8 1.72094 0.00001 0.00000 0.03295 0.03265 1.75359 A9 1.69252 0.00026 0.00000 0.02017 0.02075 1.71326 A10 1.97851 0.00003 0.00000 0.00361 0.00381 1.98231 A11 1.87591 -0.00016 0.00000 -0.00833 -0.00842 1.86749 A12 1.92405 -0.00008 0.00000 -0.00073 -0.00077 1.92328 A13 1.90403 0.00021 0.00000 0.00480 0.00500 1.90903 A14 1.92153 0.00002 0.00000 0.00068 0.00038 1.92192 A15 1.85505 -0.00003 0.00000 -0.00041 -0.00040 1.85465 A16 1.98420 0.00008 0.00000 -0.00368 -0.00379 1.98041 A17 1.90453 0.00028 0.00000 0.00492 0.00510 1.90963 A18 1.91695 0.00002 0.00000 0.00735 0.00722 1.92417 A19 1.87322 -0.00021 0.00000 -0.00182 -0.00176 1.87146 A20 1.92440 -0.00014 0.00000 -0.00430 -0.00427 1.92013 A21 1.85554 -0.00002 0.00000 -0.00254 -0.00260 1.85294 A22 2.08913 0.00019 0.00000 0.00291 0.00249 2.09162 A23 2.01255 0.00004 0.00000 0.01427 0.01376 2.02631 A24 1.75531 -0.00019 0.00000 -0.02358 -0.02385 1.73146 A25 2.10050 -0.00006 0.00000 0.00447 0.00395 2.10445 A26 1.61816 -0.00019 0.00000 -0.00407 -0.00413 1.61403 A27 1.71891 -0.00001 0.00000 -0.02410 -0.02360 1.69531 A28 2.05963 0.00014 0.00000 0.00353 0.00361 2.06324 A29 2.09989 0.00011 0.00000 0.00491 0.00474 2.10463 A30 2.10925 -0.00024 0.00000 -0.00481 -0.00496 2.10429 A31 2.35201 -0.00005 0.00000 0.00233 0.00240 2.35440 A32 1.90163 0.00049 0.00000 0.00495 0.00482 1.90644 A33 2.02955 -0.00044 0.00000 -0.00728 -0.00722 2.02233 A34 1.72580 -0.00018 0.00000 0.01019 0.01116 1.73696 A35 1.87475 0.00023 0.00000 -0.00012 -0.00154 1.87322 A36 1.59456 -0.00028 0.00000 -0.04486 -0.04443 1.55013 A37 1.86675 -0.00018 0.00000 0.00072 0.00037 1.86712 A38 2.09728 0.00021 0.00000 0.01069 0.01040 2.10768 A39 2.19249 0.00010 0.00000 0.00983 0.00966 2.20215 A40 1.87222 0.00027 0.00000 0.01050 0.00904 1.88126 A41 1.76089 -0.00004 0.00000 -0.02552 -0.02498 1.73591 A42 1.53042 0.00003 0.00000 0.05086 0.05173 1.58215 A43 1.86863 -0.00023 0.00000 -0.00443 -0.00455 1.86408 A44 2.20607 -0.00001 0.00000 -0.01328 -0.01401 2.19206 A45 2.10209 0.00012 0.00000 -0.00270 -0.00277 2.09932 A46 2.35531 0.00006 0.00000 -0.00292 -0.00271 2.35260 A47 1.90277 0.00032 0.00000 0.00333 0.00289 1.90566 A48 2.02511 -0.00038 0.00000 -0.00040 -0.00018 2.02493 A49 1.88449 -0.00040 0.00000 -0.00322 -0.00342 1.88107 D1 0.58449 0.00014 0.00000 0.03212 0.03203 0.61652 D2 -2.92742 -0.00016 0.00000 -0.03946 -0.03948 -2.96690 D3 -1.18729 0.00016 0.00000 -0.00996 -0.00932 -1.19660 D4 -2.72089 0.00004 0.00000 0.02264 0.02241 -2.69848 D5 0.05038 -0.00026 0.00000 -0.04895 -0.04910 0.00128 D6 1.79051 0.00005 0.00000 -0.01944 -0.01894 1.77158 D7 0.02470 -0.00023 0.00000 -0.03866 -0.03874 -0.01404 D8 2.98625 -0.00021 0.00000 -0.01674 -0.01687 2.96938 D9 -2.95403 -0.00010 0.00000 -0.02847 -0.02838 -2.98241 D10 0.00752 -0.00008 0.00000 -0.00655 -0.00651 0.00102 D11 -0.58488 -0.00010 0.00000 -0.00436 -0.00433 -0.58921 D12 1.52062 0.00007 0.00000 -0.00183 -0.00151 1.51911 D13 -2.74784 -0.00009 0.00000 -0.00735 -0.00705 -2.75488 D14 2.91180 0.00015 0.00000 0.06205 0.06151 2.97331 D15 -1.26588 0.00033 0.00000 0.06458 0.06433 -1.20155 D16 0.74885 0.00017 0.00000 0.05906 0.05880 0.80764 D17 1.12783 -0.00014 0.00000 0.02389 0.02325 1.15108 D18 -3.04986 0.00003 0.00000 0.02642 0.02607 -3.02379 D19 -1.03513 -0.00013 0.00000 0.02090 0.02053 -1.01459 D20 0.97675 0.00016 0.00000 0.06731 0.06778 1.04454 D21 2.92954 -0.00002 0.00000 0.05541 0.05541 2.98495 D22 -1.24930 0.00011 0.00000 0.06110 0.06069 -1.18861 D23 -1.13209 0.00033 0.00000 0.07351 0.07396 -1.05813 D24 0.82069 0.00014 0.00000 0.06161 0.06159 0.88228 D25 2.92504 0.00027 0.00000 0.06730 0.06687 2.99191 D26 3.09179 0.00029 0.00000 0.07202 0.07228 -3.11911 D27 -1.23861 0.00011 0.00000 0.06012 0.05991 -1.17870 D28 0.86574 0.00024 0.00000 0.06581 0.06519 0.93093 D29 0.02578 0.00005 0.00000 -0.01448 -0.01449 0.01129 D30 2.11592 0.00003 0.00000 -0.01572 -0.01562 2.10030 D31 -2.13964 0.00017 0.00000 -0.01182 -0.01168 -2.15131 D32 -2.06374 0.00009 0.00000 -0.00960 -0.00977 -2.07351 D33 0.02640 0.00007 0.00000 -0.01084 -0.01089 0.01551 D34 2.05403 0.00021 0.00000 -0.00694 -0.00696 2.04708 D35 2.19010 -0.00002 0.00000 -0.01227 -0.01241 2.17769 D36 -2.00294 -0.00003 0.00000 -0.01351 -0.01353 -2.01647 D37 0.02469 0.00010 0.00000 -0.00961 -0.00960 0.01509 D38 0.55304 0.00007 0.00000 0.01489 0.01495 0.56799 D39 -3.00831 0.00046 0.00000 0.06913 0.06949 -2.93882 D40 -1.18036 0.00036 0.00000 0.03324 0.03362 -1.14674 D41 -1.55477 -0.00018 0.00000 0.01227 0.01212 -1.54265 D42 1.16706 0.00021 0.00000 0.06651 0.06667 1.23373 D43 2.99501 0.00011 0.00000 0.03061 0.03080 3.02581 D44 2.71442 0.00004 0.00000 0.01853 0.01837 2.73279 D45 -0.84693 0.00043 0.00000 0.07278 0.07291 -0.77402 D46 0.98101 0.00033 0.00000 0.03688 0.03704 1.01806 D47 -0.60462 0.00005 0.00000 0.01183 0.01177 -0.59286 D48 2.71802 -0.00001 0.00000 -0.01127 -0.01115 2.70687 D49 2.97807 -0.00040 0.00000 -0.04750 -0.04759 2.93048 D50 0.01752 -0.00045 0.00000 -0.07060 -0.07050 -0.05298 D51 1.20698 -0.00025 0.00000 -0.01757 -0.01807 1.18891 D52 -1.75356 -0.00031 0.00000 -0.04066 -0.04098 -1.79454 D53 -0.92353 0.00031 0.00000 0.06469 0.06446 -0.85907 D54 1.01381 0.00011 0.00000 0.06947 0.06885 1.08266 D55 -3.03236 0.00017 0.00000 0.06136 0.06120 -2.97116 D56 -3.03347 0.00020 0.00000 0.06662 0.06659 -2.96688 D57 -1.09613 0.00000 0.00000 0.07141 0.07099 -1.02515 D58 1.14089 0.00006 0.00000 0.06330 0.06333 1.20422 D59 1.13380 0.00030 0.00000 0.06640 0.06656 1.20036 D60 3.07114 0.00010 0.00000 0.07118 0.07096 -3.14109 D61 -0.97503 0.00016 0.00000 0.06307 0.06330 -0.91173 D62 -1.22633 0.00016 0.00000 0.02528 0.02447 -1.20186 D63 3.11313 0.00003 0.00000 0.02125 0.02166 3.13479 D64 0.46338 -0.00023 0.00000 -0.01901 -0.01894 0.44444 D65 1.91545 0.00030 0.00000 0.02949 0.02854 1.94399 D66 -0.02827 0.00017 0.00000 0.02545 0.02573 -0.00254 D67 -2.67802 -0.00009 0.00000 -0.01481 -0.01486 -2.69289 D68 0.01444 0.00002 0.00000 0.00457 0.00428 0.01872 D69 -3.12700 0.00013 0.00000 0.00790 0.00748 -3.11952 D70 0.06898 -0.00014 0.00000 -0.08147 -0.08187 -0.01289 D71 -1.80905 -0.00011 0.00000 -0.05521 -0.05553 -1.86457 D72 1.81739 0.00011 0.00000 -0.01179 -0.01266 1.80473 D73 1.90777 -0.00032 0.00000 -0.06979 -0.06980 1.83797 D74 0.02974 -0.00029 0.00000 -0.04353 -0.04346 -0.01371 D75 -2.62700 -0.00007 0.00000 -0.00011 -0.00060 -2.62760 D76 -1.76005 -0.00001 0.00000 -0.02662 -0.02633 -1.78638 D77 2.64511 0.00002 0.00000 -0.00036 0.00001 2.64512 D78 -0.01164 0.00025 0.00000 0.04306 0.04288 0.03124 D79 1.16266 0.00010 0.00000 0.05261 0.05351 1.21617 D80 -1.97751 0.00010 0.00000 0.04830 0.04935 -1.92816 D81 3.11819 0.00030 0.00000 0.05222 0.05192 -3.11307 D82 -0.02197 0.00030 0.00000 0.04791 0.04777 0.02579 D83 -0.47358 0.00005 0.00000 0.00842 0.00809 -0.46549 D84 2.66944 0.00006 0.00000 0.00412 0.00394 2.67337 D85 0.00414 -0.00019 0.00000 -0.03169 -0.03146 -0.02732 D86 -3.13633 -0.00019 0.00000 -0.03508 -0.03474 3.11211 Item Value Threshold Converged? Maximum Force 0.001825 0.000450 NO RMS Force 0.000356 0.000300 NO Maximum Displacement 0.218576 0.001800 NO RMS Displacement 0.053581 0.001200 NO Predicted change in Energy=-4.790408D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.315978 -0.700831 -0.663912 2 6 0 -1.364303 -1.352396 0.129729 3 6 0 -0.976933 -0.754172 1.438321 4 6 0 -0.988285 0.772719 1.439143 5 6 0 -1.398693 1.362538 0.137427 6 6 0 -2.324977 0.697337 -0.664237 7 1 0 -2.922789 -1.264032 -1.387937 8 1 0 -1.209536 -2.440704 0.038261 9 1 0 -1.710388 -1.133686 2.203794 10 1 0 -1.714896 1.141034 2.215873 11 1 0 -1.234015 2.445609 0.022752 12 1 0 -2.939550 1.252881 -1.387693 13 1 0 0.019554 1.169079 1.740463 14 1 0 0.032884 -1.133500 1.754715 15 6 0 1.406185 1.126565 -0.219071 16 6 0 0.281715 0.701078 -1.091204 17 6 0 0.271987 -0.708906 -1.091983 18 6 0 1.406238 -1.147684 -0.232847 19 1 0 -0.079136 1.348704 -1.893283 20 1 0 -0.075350 -1.342547 -1.912694 21 8 0 1.867842 2.200350 0.127221 22 8 0 1.870319 -2.227450 0.091938 23 8 0 2.052974 -0.014380 0.293527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400031 0.000000 3 C 2.493044 1.490081 0.000000 4 C 2.890841 2.524296 1.526933 0.000000 5 C 2.396049 2.715163 2.520053 1.486871 0.000000 6 C 1.398198 2.398892 2.888746 2.493318 1.393973 7 H 1.099830 2.177153 3.469012 3.985353 3.398304 8 H 2.178168 1.103056 2.204237 3.512479 3.809234 9 H 2.962742 2.114085 1.126028 2.177271 3.255482 10 H 3.470869 3.269879 2.177380 1.125580 2.113998 11 H 3.397387 3.801745 3.508351 2.205699 1.101505 12 H 2.174786 3.401682 3.983275 3.468284 2.170774 13 H 3.838267 3.296568 2.187046 1.124115 2.149087 14 H 3.399134 2.154211 1.124155 2.185416 3.300794 15 C 4.170342 3.733967 3.458810 2.934002 2.837272 16 C 2.982605 2.901174 3.178119 2.832082 2.184223 17 C 2.623141 2.141052 2.822107 3.192193 2.931467 18 C 3.773643 2.801654 2.937202 3.495317 3.782321 19 H 3.273440 3.611118 4.040756 3.501910 2.421819 20 H 2.644177 2.415158 3.519707 4.067261 3.643037 21 O 5.152387 4.802997 4.305918 3.452062 3.372282 22 O 4.519618 3.351108 3.477087 4.357475 4.855565 23 O 4.525002 3.673541 3.322376 3.343833 3.719445 6 7 8 9 10 6 C 0.000000 7 H 2.174417 0.000000 8 H 3.403677 2.520681 0.000000 9 H 3.457741 3.793077 2.578504 0.000000 10 H 2.977264 4.497865 4.222112 2.274757 0.000000 11 H 2.172236 4.313170 4.886399 4.218440 2.596717 12 H 1.099872 2.516969 4.320748 4.483896 3.807621 13 H 3.391453 4.936020 4.175965 2.917209 1.798644 14 H 3.842239 4.316167 2.489699 1.800186 2.905324 15 C 3.782060 5.081458 4.430984 4.548850 3.958574 16 C 2.641431 3.770750 3.656544 4.265190 3.888030 17 C 2.984075 3.256124 2.543911 3.869418 4.279240 18 C 4.184754 4.481991 2.930473 3.956106 4.579950 19 H 2.641710 3.894628 4.400941 5.060562 4.427641 20 H 3.283382 2.896454 2.509692 4.434236 5.089338 21 O 4.523846 6.103097 5.569340 5.313350 4.280260 22 O 5.169786 5.108041 3.087695 4.298572 5.358316 23 O 4.537654 5.398812 4.073841 4.366333 4.384888 11 12 13 14 15 11 H 0.000000 12 H 2.514122 0.000000 13 H 2.480221 4.306819 0.000000 14 H 4.173099 4.940133 2.302662 0.000000 15 C 2.961251 4.501894 2.400901 3.299952 0.000000 16 C 2.565487 3.281607 2.882029 3.395122 1.485290 17 C 3.669011 3.774920 3.407830 2.888104 2.327517 18 C 4.466321 5.097280 3.344284 2.415927 2.274291 19 H 2.491614 2.906334 3.639522 4.413817 2.249113 20 H 4.408921 3.900708 4.434279 3.674957 3.340631 21 O 3.113291 5.128712 2.661247 4.138885 1.219041 22 O 5.610629 6.118566 4.204684 2.708823 3.400229 23 O 4.114506 5.418279 2.762063 2.732813 1.408136 16 17 18 19 20 16 C 0.000000 17 C 1.410018 0.000000 18 C 2.327928 1.489016 0.000000 19 H 1.092229 2.235873 3.345943 0.000000 20 H 2.231310 1.093485 2.248324 2.691324 0.000000 21 O 2.499635 3.535108 3.398833 2.932314 4.526519 22 O 3.535500 2.502461 1.219324 4.531043 2.930397 23 O 2.359389 2.360915 1.407024 3.344552 3.340839 21 22 23 21 O 0.000000 22 O 4.427942 0.000000 23 O 2.228668 2.229727 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.290282 -0.746767 -0.649261 2 6 0 -1.323116 -1.371241 0.147426 3 6 0 -0.939921 -0.749813 1.446398 4 6 0 -0.978584 0.776523 1.428237 5 6 0 -1.406033 1.342531 0.121444 6 6 0 -2.324296 0.650905 -0.666976 7 1 0 -2.890561 -1.329747 -1.363001 8 1 0 -1.149366 -2.457680 0.068725 9 1 0 -1.662603 -1.132694 2.220395 10 1 0 -1.707746 1.141557 2.204126 11 1 0 -1.261338 2.426840 -0.007595 12 1 0 -2.952348 1.186272 -1.394060 13 1 0 0.023508 1.194540 1.719282 14 1 0 0.078101 -1.107075 1.762180 15 6 0 1.400785 1.152135 -0.246839 16 6 0 0.279728 0.695747 -1.107668 17 6 0 0.295222 -0.714085 -1.090811 18 6 0 1.441457 -1.121745 -0.232250 19 1 0 -0.096689 1.326709 -1.915852 20 1 0 -0.044853 -1.364078 -1.901716 21 8 0 1.844898 2.238245 0.083600 22 8 0 1.926411 -2.188901 0.103529 23 8 0 2.070458 0.029432 0.276537 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2228362 0.8835154 0.6770841 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.8884957841 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\Regioselectivity\Exo\guess3 frozen\distance2\KK_exo_distance2_frozen2_DER.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999173 0.026285 -0.000924 -0.031008 Ang= 4.66 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.502646341724E-01 A.U. after 15 cycles NFock= 14 Conv=0.56D-08 -V/T= 0.9989 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 0.001895476 0.001910177 0.000854783 2 6 -0.002006634 0.002457839 -0.002094464 3 6 0.000101595 0.002657749 0.000649886 4 6 0.000308959 -0.003234732 0.001187963 5 6 0.002606347 -0.001126905 -0.002572552 6 6 -0.001519050 -0.003864723 -0.000217965 7 1 0.000160742 0.000396032 0.000363306 8 1 0.000020384 0.000563907 -0.000534383 9 1 0.000061708 0.000801135 0.000395873 10 1 -0.000261790 -0.000682008 0.000509888 11 1 -0.000474597 0.000555099 0.000325246 12 1 0.000138775 -0.000578709 -0.000080420 13 1 0.000085640 -0.000726142 0.000485128 14 1 -0.000098828 0.000615225 0.000009677 15 6 -0.000330050 0.000216341 -0.001423649 16 6 -0.003083526 0.002553112 0.000990563 17 6 -0.001020619 -0.002577693 -0.000461307 18 6 -0.000754562 -0.000484872 -0.000499154 19 1 0.000661666 -0.000140756 -0.000342871 20 1 0.000238217 -0.000070641 0.000049709 21 8 0.001358222 0.004229235 0.001124008 22 8 0.000839672 -0.003133204 0.000684005 23 8 0.001072253 -0.000335465 0.000596729 ------------------------------------------------------------------- Cartesian Forces: Max 0.004229235 RMS 0.001429112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004558960 RMS 0.000889128 Search for a saddle point. Step number 24 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 7 8 10 11 12 13 14 15 16 17 18 19 21 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.07562 0.00193 0.00613 0.00787 0.00854 Eigenvalues --- 0.01669 0.01871 0.02018 0.02115 0.02294 Eigenvalues --- 0.02719 0.02916 0.03291 0.03696 0.03972 Eigenvalues --- 0.04149 0.04711 0.04986 0.05344 0.05447 Eigenvalues --- 0.06726 0.07006 0.07311 0.07479 0.08249 Eigenvalues --- 0.08691 0.08773 0.09226 0.09710 0.10441 Eigenvalues --- 0.11840 0.12882 0.12942 0.14829 0.15277 Eigenvalues --- 0.15760 0.20066 0.22390 0.24995 0.25059 Eigenvalues --- 0.27673 0.29789 0.31175 0.31192 0.31194 Eigenvalues --- 0.31234 0.31614 0.32386 0.33334 0.33383 Eigenvalues --- 0.33820 0.33910 0.33920 0.33965 0.34204 Eigenvalues --- 0.34968 0.35833 0.43371 0.47085 0.51954 Eigenvalues --- 0.62664 0.94904 0.98772 Eigenvectors required to have negative eigenvalues: R6 R15 R20 D75 D77 1 0.56209 0.55743 -0.15891 -0.15122 0.14470 D64 D84 D67 D83 D1 1 -0.13503 0.12664 -0.12030 0.11777 -0.11515 RFO step: Lambda0=6.078809148D-05 Lambda=-3.71490276D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01100842 RMS(Int)= 0.00006826 Iteration 2 RMS(Cart)= 0.00007153 RMS(Int)= 0.00003306 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003306 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64567 -0.00259 0.00000 -0.01139 -0.01141 2.63426 R2 2.64221 -0.00397 0.00000 -0.00354 -0.00354 2.63867 R3 2.07838 -0.00053 0.00000 -0.00090 -0.00090 2.07748 R4 2.81584 0.00106 0.00000 0.00061 0.00063 2.81648 R5 2.08447 -0.00051 0.00000 -0.00160 -0.00160 2.08288 R6 4.04600 -0.00071 0.00000 0.04782 0.04778 4.09378 R7 2.88549 -0.00425 0.00000 -0.01119 -0.01118 2.87430 R8 2.12788 -0.00004 0.00000 0.00022 0.00022 2.12811 R9 2.12435 -0.00029 0.00000 -0.00051 -0.00051 2.12384 R10 2.80978 0.00191 0.00000 0.00581 0.00580 2.81558 R11 2.12704 0.00030 0.00000 0.00109 0.00109 2.12813 R12 2.12427 -0.00005 0.00000 -0.00025 -0.00025 2.12402 R13 2.63423 0.00105 0.00000 0.00112 0.00114 2.63537 R14 2.08154 0.00044 0.00000 0.00148 0.00148 2.08303 R15 4.12758 -0.00127 0.00000 -0.01794 -0.01791 4.10967 R16 2.07846 -0.00032 0.00000 -0.00076 -0.00076 2.07770 R17 2.80679 0.00158 0.00000 0.00462 0.00463 2.81142 R18 2.30365 0.00456 0.00000 0.00318 0.00318 2.30684 R19 2.66099 0.00277 0.00000 0.00326 0.00327 2.66426 R20 2.66455 0.00243 0.00000 -0.00051 -0.00053 2.66402 R21 2.06401 -0.00005 0.00000 0.00017 0.00017 2.06419 R22 2.81383 0.00106 0.00000 -0.00107 -0.00108 2.81275 R23 2.06639 -0.00007 0.00000 -0.00162 -0.00162 2.06476 R24 2.30419 0.00328 0.00000 0.00240 0.00240 2.30659 R25 2.65889 0.00251 0.00000 0.00487 0.00487 2.66376 A1 2.05996 0.00063 0.00000 0.00094 0.00092 2.06089 A2 2.10586 -0.00012 0.00000 0.00273 0.00274 2.10860 A3 2.10408 -0.00045 0.00000 -0.00282 -0.00282 2.10126 A4 2.08025 0.00025 0.00000 0.00818 0.00810 2.08835 A5 2.10312 -0.00038 0.00000 -0.00103 -0.00113 2.10199 A6 1.62699 0.00022 0.00000 -0.00563 -0.00559 1.62139 A7 2.01800 0.00009 0.00000 0.00250 0.00238 2.02039 A8 1.75359 0.00048 0.00000 -0.01006 -0.01005 1.74353 A9 1.71326 -0.00061 0.00000 -0.00705 -0.00702 1.70624 A10 1.98231 0.00016 0.00000 -0.00073 -0.00071 1.98160 A11 1.86749 0.00038 0.00000 0.00527 0.00527 1.87276 A12 1.92328 0.00034 0.00000 0.00170 0.00169 1.92496 A13 1.90903 -0.00068 0.00000 -0.00467 -0.00466 1.90437 A14 1.92192 -0.00033 0.00000 -0.00215 -0.00217 1.91974 A15 1.85465 0.00013 0.00000 0.00081 0.00080 1.85545 A16 1.98041 -0.00039 0.00000 0.00015 0.00014 1.98055 A17 1.90963 -0.00071 0.00000 -0.00513 -0.00512 1.90451 A18 1.92417 -0.00014 0.00000 -0.00383 -0.00385 1.92032 A19 1.87146 0.00070 0.00000 0.00212 0.00212 1.87357 A20 1.92013 0.00055 0.00000 0.00483 0.00483 1.92496 A21 1.85294 0.00002 0.00000 0.00208 0.00205 1.85500 A22 2.09162 -0.00055 0.00000 -0.00207 -0.00214 2.08948 A23 2.02631 0.00016 0.00000 -0.00415 -0.00423 2.02208 A24 1.73146 0.00073 0.00000 0.00958 0.00959 1.74104 A25 2.10445 0.00022 0.00000 -0.00102 -0.00109 2.10336 A26 1.61403 0.00009 0.00000 0.00326 0.00328 1.61731 A27 1.69531 -0.00035 0.00000 0.00695 0.00696 1.70227 A28 2.06324 -0.00017 0.00000 -0.00166 -0.00164 2.06159 A29 2.10463 -0.00035 0.00000 -0.00394 -0.00396 2.10067 A30 2.10429 0.00053 0.00000 0.00442 0.00439 2.10867 A31 2.35440 0.00010 0.00000 -0.00059 -0.00058 2.35382 A32 1.90644 -0.00123 0.00000 -0.00358 -0.00358 1.90286 A33 2.02233 0.00113 0.00000 0.00417 0.00417 2.02650 A34 1.73696 0.00037 0.00000 -0.00031 -0.00025 1.73672 A35 1.87322 -0.00076 0.00000 0.00099 0.00094 1.87415 A36 1.55013 0.00056 0.00000 0.01042 0.01042 1.56055 A37 1.86712 0.00059 0.00000 0.00098 0.00095 1.86807 A38 2.10768 -0.00049 0.00000 -0.00521 -0.00524 2.10244 A39 2.20215 -0.00022 0.00000 -0.00186 -0.00188 2.20027 A40 1.88126 -0.00065 0.00000 -0.00548 -0.00554 1.87572 A41 1.73591 0.00032 0.00000 0.00309 0.00311 1.73902 A42 1.58215 0.00015 0.00000 -0.01668 -0.01660 1.56555 A43 1.86408 0.00042 0.00000 0.00288 0.00286 1.86694 A44 2.19206 0.00003 0.00000 0.00669 0.00655 2.19861 A45 2.09932 -0.00037 0.00000 0.00136 0.00129 2.10060 A46 2.35260 -0.00016 0.00000 0.00074 0.00076 2.35336 A47 1.90566 -0.00082 0.00000 -0.00253 -0.00256 1.90310 A48 2.02493 0.00098 0.00000 0.00178 0.00179 2.02672 A49 1.88107 0.00105 0.00000 0.00258 0.00256 1.88363 D1 0.61652 0.00002 0.00000 -0.01452 -0.01455 0.60198 D2 -2.96690 -0.00007 0.00000 0.01079 0.01077 -2.95613 D3 -1.19660 -0.00072 0.00000 -0.00112 -0.00107 -1.19768 D4 -2.69848 0.00032 0.00000 -0.00929 -0.00931 -2.70779 D5 0.00128 0.00023 0.00000 0.01602 0.01601 0.01729 D6 1.77158 -0.00042 0.00000 0.00411 0.00417 1.77575 D7 -0.01404 0.00025 0.00000 0.01319 0.01318 -0.00087 D8 2.96938 0.00033 0.00000 0.00516 0.00518 2.97456 D9 -2.98241 -0.00009 0.00000 0.00739 0.00739 -2.97502 D10 0.00102 0.00000 0.00000 -0.00064 -0.00061 0.00041 D11 -0.58921 -0.00009 0.00000 0.01179 0.01182 -0.57740 D12 1.51911 -0.00059 0.00000 0.00913 0.00917 1.52828 D13 -2.75488 -0.00005 0.00000 0.01385 0.01390 -2.74098 D14 2.97331 0.00011 0.00000 -0.01135 -0.01140 2.96192 D15 -1.20155 -0.00038 0.00000 -0.01402 -0.01404 -1.21560 D16 0.80764 0.00015 0.00000 -0.00929 -0.00931 0.79833 D17 1.15108 0.00052 0.00000 0.00145 0.00140 1.15248 D18 -3.02379 0.00003 0.00000 -0.00121 -0.00125 -3.02504 D19 -1.01459 0.00057 0.00000 0.00351 0.00348 -1.01111 D20 1.04454 0.00015 0.00000 -0.00975 -0.00971 1.03482 D21 2.98495 0.00054 0.00000 -0.00700 -0.00701 2.97794 D22 -1.18861 0.00023 0.00000 -0.00861 -0.00866 -1.19727 D23 -1.05813 -0.00024 0.00000 -0.01504 -0.01501 -1.07314 D24 0.88228 0.00015 0.00000 -0.01229 -0.01231 0.86997 D25 2.99191 -0.00017 0.00000 -0.01390 -0.01396 2.97795 D26 -3.11911 -0.00029 0.00000 -0.01303 -0.01300 -3.13211 D27 -1.17870 0.00010 0.00000 -0.01027 -0.01030 -1.18900 D28 0.93093 -0.00021 0.00000 -0.01189 -0.01195 0.91898 D29 0.01129 -0.00015 0.00000 -0.00859 -0.00858 0.00271 D30 2.10030 -0.00001 0.00000 -0.00939 -0.00938 2.09093 D31 -2.15131 -0.00049 0.00000 -0.01209 -0.01207 -2.16339 D32 -2.07351 -0.00026 0.00000 -0.01154 -0.01155 -2.08505 D33 0.01551 -0.00012 0.00000 -0.01234 -0.01235 0.00316 D34 2.04708 -0.00059 0.00000 -0.01504 -0.01504 2.03204 D35 2.17769 0.00017 0.00000 -0.00856 -0.00857 2.16913 D36 -2.01647 0.00031 0.00000 -0.00936 -0.00936 -2.02584 D37 0.01509 -0.00017 0.00000 -0.01206 -0.01206 0.00303 D38 0.56799 -0.00011 0.00000 0.00457 0.00458 0.57257 D39 -2.93882 -0.00055 0.00000 -0.01652 -0.01649 -2.95531 D40 -1.14674 -0.00052 0.00000 -0.00454 -0.00453 -1.15128 D41 -1.54265 0.00053 0.00000 0.00944 0.00945 -1.53320 D42 1.23373 0.00009 0.00000 -0.01165 -0.01162 1.22211 D43 3.02581 0.00013 0.00000 0.00033 0.00033 3.02614 D44 2.73279 -0.00015 0.00000 0.00336 0.00335 2.73614 D45 -0.77402 -0.00060 0.00000 -0.01773 -0.01772 -0.79174 D46 1.01806 -0.00056 0.00000 -0.00576 -0.00576 1.01230 D47 -0.59286 -0.00020 0.00000 -0.00682 -0.00682 -0.59968 D48 2.70687 -0.00020 0.00000 0.00199 0.00200 2.70888 D49 2.93048 0.00029 0.00000 0.01590 0.01591 2.94639 D50 -0.05298 0.00028 0.00000 0.02471 0.02474 -0.02824 D51 1.18891 0.00061 0.00000 0.00593 0.00593 1.19485 D52 -1.79454 0.00061 0.00000 0.01475 0.01476 -1.77979 D53 -0.85907 -0.00059 0.00000 -0.01362 -0.01364 -0.87271 D54 1.08266 -0.00002 0.00000 -0.01238 -0.01242 1.07025 D55 -2.97116 -0.00021 0.00000 -0.01021 -0.01023 -2.98139 D56 -2.96688 -0.00015 0.00000 -0.01361 -0.01362 -2.98049 D57 -1.02515 0.00041 0.00000 -0.01236 -0.01240 -1.03754 D58 1.20422 0.00022 0.00000 -0.01020 -0.01021 1.19401 D59 1.20036 -0.00034 0.00000 -0.01401 -0.01400 1.18637 D60 -3.14109 0.00022 0.00000 -0.01277 -0.01278 3.12932 D61 -0.91173 0.00003 0.00000 -0.01060 -0.01059 -0.92232 D62 -1.20186 -0.00043 0.00000 -0.00587 -0.00589 -1.20776 D63 3.13479 0.00007 0.00000 -0.00712 -0.00710 3.12769 D64 0.44444 0.00035 0.00000 0.00515 0.00514 0.44959 D65 1.94399 -0.00060 0.00000 -0.00643 -0.00645 1.93754 D66 -0.00254 -0.00010 0.00000 -0.00767 -0.00766 -0.01020 D67 -2.69289 0.00018 0.00000 0.00460 0.00459 -2.68830 D68 0.01872 -0.00008 0.00000 -0.00129 -0.00130 0.01742 D69 -3.11952 -0.00022 0.00000 -0.00171 -0.00173 -3.12125 D70 -0.01289 0.00015 0.00000 0.01490 0.01486 0.00197 D71 -1.86457 -0.00012 0.00000 0.01244 0.01242 -1.85215 D72 1.80473 -0.00016 0.00000 -0.00839 -0.00848 1.79625 D73 1.83797 0.00050 0.00000 0.01536 0.01536 1.85333 D74 -0.01371 0.00023 0.00000 0.01290 0.01292 -0.00079 D75 -2.62760 0.00019 0.00000 -0.00792 -0.00798 -2.63557 D76 -1.78638 0.00013 0.00000 0.00117 0.00118 -1.78521 D77 2.64512 -0.00014 0.00000 -0.00129 -0.00126 2.64386 D78 0.03124 -0.00018 0.00000 -0.02211 -0.02216 0.00908 D79 1.21617 0.00023 0.00000 -0.00896 -0.00891 1.20725 D80 -1.92816 0.00014 0.00000 -0.01037 -0.01032 -1.93848 D81 -3.11307 -0.00022 0.00000 -0.01284 -0.01285 -3.12592 D82 0.02579 -0.00031 0.00000 -0.01425 -0.01425 0.01154 D83 -0.46549 -0.00006 0.00000 0.00855 0.00852 -0.45697 D84 2.67337 -0.00015 0.00000 0.00714 0.00711 2.68048 D85 -0.02732 0.00023 0.00000 0.00940 0.00940 -0.01792 D86 3.11211 0.00016 0.00000 0.00829 0.00829 3.12041 Item Value Threshold Converged? Maximum Force 0.004559 0.000450 NO RMS Force 0.000889 0.000300 NO Maximum Displacement 0.045018 0.001800 NO RMS Displacement 0.011021 0.001200 NO Predicted change in Energy=-1.577126D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.319340 -0.698648 -0.665287 2 6 0 -1.383714 -1.354259 0.133453 3 6 0 -0.984927 -0.760161 1.440876 4 6 0 -0.985414 0.760855 1.442304 5 6 0 -1.388175 1.355521 0.136901 6 6 0 -2.321303 0.697673 -0.663945 7 1 0 -2.926437 -1.255003 -1.393632 8 1 0 -1.228035 -2.440847 0.033655 9 1 0 -1.715959 -1.129841 2.213619 10 1 0 -1.714204 1.128773 2.218019 11 1 0 -1.228458 2.441269 0.033536 12 1 0 -2.930535 1.253214 -1.391301 13 1 0 0.024472 1.145802 1.750990 14 1 0 0.024391 -1.144398 1.751941 15 6 0 1.409976 1.140538 -0.231538 16 6 0 0.280616 0.703260 -1.095659 17 6 0 0.280409 -0.706474 -1.092953 18 6 0 1.411253 -1.139353 -0.227344 19 1 0 -0.079521 1.344832 -1.903031 20 1 0 -0.073108 -1.349758 -1.902301 21 8 0 1.869922 2.220555 0.103399 22 8 0 1.872618 -2.217689 0.110563 23 8 0 2.060342 0.001741 0.286036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393991 0.000000 3 C 2.494066 1.490415 0.000000 4 C 2.889888 2.519016 1.521017 0.000000 5 C 2.393781 2.709786 2.517751 1.489940 0.000000 6 C 1.396323 2.392769 2.888157 2.494970 1.394577 7 H 1.099356 2.172978 3.471133 3.984192 3.394645 8 H 2.171342 1.102211 2.205465 3.506287 3.801147 9 H 2.972894 2.118453 1.126146 2.168722 3.255338 10 H 3.466860 3.258848 2.168840 1.126158 2.118670 11 H 3.396683 3.800016 3.505577 2.206239 1.102290 12 H 2.170350 3.393589 3.982499 3.472065 2.173647 13 H 3.838470 3.293891 2.178934 1.123984 2.155189 14 H 3.396287 2.155529 1.123887 2.178432 3.294433 15 C 4.180735 3.763234 3.484994 2.946828 2.830479 16 C 2.985019 2.917892 3.190173 2.836795 2.174744 17 C 2.634703 2.166334 2.832710 3.191064 2.923789 18 C 3.781976 2.826340 2.944219 3.484613 3.767476 19 H 3.274845 3.623986 4.053698 3.514674 2.423636 20 H 2.645696 2.421157 3.515092 4.058740 3.634045 21 O 5.163578 4.833874 4.338626 3.475102 3.371143 22 O 4.525698 3.368936 3.472705 4.337465 4.837489 23 O 4.536207 3.704529 3.344818 3.345121 3.707726 6 7 8 9 10 6 C 0.000000 7 H 2.170616 0.000000 8 H 3.395908 2.515540 0.000000 9 H 3.462170 3.806991 2.590184 0.000000 10 H 2.976598 4.493987 4.213074 2.258619 0.000000 11 H 2.172767 4.310727 4.882116 4.212273 2.594333 12 H 1.099471 2.508222 4.309883 4.488830 3.810793 13 H 3.396379 4.935623 4.169180 2.902012 1.800389 14 H 3.838230 4.314423 2.490353 1.800604 2.899525 15 C 3.782267 5.088571 4.455979 4.572186 3.970008 16 C 2.637497 3.769452 3.665622 4.277603 3.891122 17 C 2.987405 3.267285 2.559824 3.885634 4.278920 18 C 4.182973 4.493234 2.954294 3.967096 4.570851 19 H 2.641919 3.888902 4.404680 5.074322 4.438685 20 H 3.283273 2.899864 2.504448 4.437130 5.080684 21 O 4.524860 6.109473 5.597398 5.341978 4.302274 22 O 5.166060 5.120575 3.109624 4.299319 5.339051 23 O 4.537136 5.410051 4.104066 4.388223 4.387477 11 12 13 14 15 11 H 0.000000 12 H 2.517677 0.000000 13 H 2.489522 4.314812 0.000000 14 H 4.168879 4.935595 2.290200 0.000000 15 C 2.953557 4.494194 2.418691 3.327907 0.000000 16 C 2.563798 3.271291 2.892208 3.404161 1.487740 17 C 3.667962 3.773533 3.403593 2.889766 2.330109 18 C 4.456118 5.092180 3.325493 2.416813 2.279895 19 H 2.504500 2.898023 3.660915 4.423334 2.248160 20 H 4.410690 3.898907 4.425368 3.661307 3.345528 21 O 3.107017 5.119987 2.697283 4.176911 1.220725 22 O 5.597186 6.113349 4.173693 2.694814 3.407163 23 O 4.102592 5.411885 2.756761 2.758189 1.409865 16 17 18 19 20 16 C 0.000000 17 C 1.409737 0.000000 18 C 2.329707 1.488446 0.000000 19 H 1.092320 2.234644 3.346865 0.000000 20 H 2.233982 1.092626 2.247905 2.694598 0.000000 21 O 2.503162 3.539111 3.407161 2.931378 4.532696 22 O 3.538557 2.503467 1.220593 4.533979 2.931002 23 O 2.359795 2.360369 1.409599 3.342891 3.341703 21 22 23 21 O 0.000000 22 O 4.438250 0.000000 23 O 2.234447 2.234256 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.305549 -0.699277 -0.665092 2 6 0 -1.367645 -1.355186 0.130728 3 6 0 -0.965802 -0.762037 1.437645 4 6 0 -0.966901 0.758977 1.440368 5 6 0 -1.373195 1.354588 0.136492 6 6 0 -2.308074 0.697041 -0.662557 7 1 0 -2.914255 -1.255261 -1.392376 8 1 0 -1.211779 -2.441626 0.029613 9 1 0 -1.694733 -1.132670 2.211915 10 1 0 -1.693880 1.125939 2.218232 11 1 0 -1.214178 2.440488 0.033647 12 1 0 -2.919363 1.252952 -1.387902 13 1 0 0.043605 1.144072 1.746834 14 1 0 0.044453 -1.146127 1.745837 15 6 0 1.424105 1.141057 -0.239187 16 6 0 0.292746 0.704053 -1.100828 17 6 0 0.293117 -0.705683 -1.099321 18 6 0 1.426316 -1.138836 -0.236935 19 1 0 -0.069686 1.346164 -1.906743 20 1 0 -0.062181 -1.348422 -1.908321 21 8 0 1.884457 2.220975 0.095507 22 8 0 1.888968 -2.217271 0.098890 23 8 0 2.076235 0.002085 0.275777 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200828 0.8806415 0.6753417 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5485449949 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\Regioselectivity\Exo\guess3 frozen\distance2\KK_exo_distance2_frozen2_DER.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999955 -0.005268 0.001000 0.007870 Ang= -1.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.504125586743E-01 A.U. after 14 cycles NFock= 13 Conv=0.43D-08 -V/T= 0.9989 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 -0.000301032 -0.000011424 -0.000227981 2 6 0.000142629 -0.000552598 0.000997235 3 6 -0.000041067 -0.000652761 -0.000196414 4 6 -0.000087771 0.000582300 -0.000306607 5 6 -0.000101901 -0.000031401 -0.000108670 6 6 0.000171851 0.000737662 0.000231239 7 1 -0.000012917 -0.000090522 -0.000078234 8 1 0.000227485 -0.000049672 -0.000150277 9 1 0.000001311 -0.000145602 0.000001845 10 1 -0.000022300 0.000154743 -0.000032654 11 1 -0.000055666 -0.000073423 -0.000017507 12 1 0.000110606 0.000111722 -0.000030746 13 1 0.000028006 0.000103329 -0.000085499 14 1 0.000040841 -0.000153940 -0.000053223 15 6 0.000228141 0.000190678 0.000131838 16 6 -0.000381089 0.000399565 0.000221939 17 6 0.000056972 -0.000279173 -0.000093428 18 6 0.000148914 -0.000055218 0.000058552 19 1 0.000066837 0.000013949 -0.000167872 20 1 -0.000042876 -0.000016391 -0.000045535 21 8 -0.000157754 -0.000421549 -0.000053928 22 8 -0.000085709 0.000204696 0.000000430 23 8 0.000066490 0.000035031 0.000005497 ------------------------------------------------------------------- Cartesian Forces: Max 0.000997235 RMS 0.000244230 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000904042 RMS 0.000137868 Search for a saddle point. Step number 25 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 7 8 10 11 12 13 14 15 16 17 18 21 23 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.07599 0.00177 0.00235 0.00769 0.00965 Eigenvalues --- 0.01635 0.01859 0.02039 0.02114 0.02334 Eigenvalues --- 0.02795 0.03039 0.03296 0.03698 0.04010 Eigenvalues --- 0.04169 0.04693 0.04986 0.05377 0.05447 Eigenvalues --- 0.06751 0.07012 0.07281 0.07479 0.08248 Eigenvalues --- 0.08684 0.08750 0.09303 0.09708 0.10461 Eigenvalues --- 0.11866 0.12903 0.12995 0.14838 0.15327 Eigenvalues --- 0.15759 0.20098 0.22416 0.24995 0.25066 Eigenvalues --- 0.27761 0.29787 0.31174 0.31192 0.31195 Eigenvalues --- 0.31239 0.31624 0.32395 0.33337 0.33383 Eigenvalues --- 0.33820 0.33913 0.33920 0.33973 0.34228 Eigenvalues --- 0.35095 0.36560 0.43378 0.47234 0.52147 Eigenvalues --- 0.63169 0.94914 0.98976 Eigenvectors required to have negative eigenvalues: R15 R6 R20 D77 D75 1 0.56123 0.55882 -0.15791 0.14895 -0.14804 D64 D67 D84 D1 R13 1 -0.13566 -0.12291 0.12159 -0.11587 -0.11462 RFO step: Lambda0=1.890629320D-11 Lambda=-2.98573483D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00858755 RMS(Int)= 0.00003212 Iteration 2 RMS(Cart)= 0.00003794 RMS(Int)= 0.00001484 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001484 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63426 0.00065 0.00000 0.00199 0.00200 2.63626 R2 2.63867 0.00066 0.00000 0.00188 0.00188 2.64055 R3 2.07748 0.00010 0.00000 0.00062 0.00062 2.07810 R4 2.81648 -0.00036 0.00000 -0.00287 -0.00287 2.81361 R5 2.08288 0.00009 0.00000 0.00022 0.00022 2.08309 R6 4.09378 0.00004 0.00000 0.01953 0.01953 4.11331 R7 2.87430 0.00090 0.00000 0.00481 0.00481 2.87912 R8 2.12811 0.00005 0.00000 0.00016 0.00016 2.12826 R9 2.12384 0.00007 0.00000 0.00059 0.00059 2.12443 R10 2.81558 -0.00024 0.00000 -0.00006 -0.00005 2.81552 R11 2.12813 0.00004 0.00000 0.00021 0.00021 2.12834 R12 2.12402 0.00004 0.00000 0.00009 0.00009 2.12412 R13 2.63537 -0.00040 0.00000 -0.00139 -0.00140 2.63397 R14 2.08303 -0.00008 0.00000 -0.00009 -0.00009 2.08293 R15 4.10967 -0.00012 0.00000 -0.02301 -0.02301 4.08666 R16 2.07770 0.00002 0.00000 -0.00004 -0.00004 2.07766 R17 2.81142 0.00010 0.00000 0.00218 0.00218 2.81360 R18 2.30684 -0.00045 0.00000 -0.00094 -0.00094 2.30590 R19 2.66426 -0.00006 0.00000 -0.00128 -0.00128 2.66298 R20 2.66402 0.00030 0.00000 0.00173 0.00173 2.66575 R21 2.06419 0.00011 0.00000 0.00115 0.00115 2.06534 R22 2.81275 0.00007 0.00000 -0.00106 -0.00106 2.81169 R23 2.06476 0.00006 0.00000 -0.00024 -0.00024 2.06453 R24 2.30659 -0.00021 0.00000 -0.00032 -0.00032 2.30626 R25 2.66376 -0.00004 0.00000 0.00042 0.00042 2.66417 A1 2.06089 -0.00003 0.00000 0.00213 0.00214 2.06303 A2 2.10860 -0.00003 0.00000 -0.00127 -0.00127 2.10733 A3 2.10126 0.00005 0.00000 -0.00068 -0.00069 2.10057 A4 2.08835 -0.00006 0.00000 0.00227 0.00223 2.09057 A5 2.10199 0.00010 0.00000 0.00075 0.00071 2.10270 A6 1.62139 -0.00012 0.00000 -0.00280 -0.00280 1.61860 A7 2.02039 0.00002 0.00000 0.00307 0.00303 2.02341 A8 1.74353 -0.00001 0.00000 -0.00926 -0.00927 1.73427 A9 1.70624 -0.00002 0.00000 -0.00323 -0.00320 1.70304 A10 1.98160 -0.00012 0.00000 -0.00173 -0.00174 1.97987 A11 1.87276 -0.00001 0.00000 0.00158 0.00158 1.87433 A12 1.92496 -0.00008 0.00000 -0.00194 -0.00194 1.92302 A13 1.90437 0.00013 0.00000 0.00256 0.00258 1.90694 A14 1.91974 0.00012 0.00000 0.00110 0.00108 1.92083 A15 1.85545 -0.00004 0.00000 -0.00149 -0.00149 1.85396 A16 1.98055 0.00017 0.00000 0.00231 0.00230 1.98285 A17 1.90451 0.00007 0.00000 0.00134 0.00136 1.90587 A18 1.92032 0.00000 0.00000 -0.00037 -0.00038 1.91994 A19 1.87357 -0.00013 0.00000 -0.00236 -0.00236 1.87121 A20 1.92496 -0.00014 0.00000 -0.00202 -0.00202 1.92294 A21 1.85500 0.00002 0.00000 0.00103 0.00103 1.85603 A22 2.08948 0.00005 0.00000 -0.00175 -0.00177 2.08771 A23 2.02208 0.00002 0.00000 -0.00206 -0.00209 2.01999 A24 1.74104 -0.00012 0.00000 0.00559 0.00557 1.74662 A25 2.10336 -0.00006 0.00000 -0.00067 -0.00069 2.10266 A26 1.61731 0.00006 0.00000 0.00126 0.00126 1.61857 A27 1.70227 0.00003 0.00000 0.00472 0.00474 1.70701 A28 2.06159 0.00003 0.00000 -0.00087 -0.00087 2.06073 A29 2.10067 0.00012 0.00000 0.00134 0.00134 2.10201 A30 2.10867 -0.00016 0.00000 -0.00102 -0.00102 2.10765 A31 2.35382 0.00001 0.00000 -0.00078 -0.00078 2.35304 A32 1.90286 0.00011 0.00000 0.00084 0.00084 1.90370 A33 2.02650 -0.00012 0.00000 -0.00006 -0.00006 2.02644 A34 1.73672 0.00005 0.00000 -0.00264 -0.00263 1.73409 A35 1.87415 0.00008 0.00000 0.00288 0.00284 1.87699 A36 1.56055 -0.00004 0.00000 0.01049 0.01052 1.57107 A37 1.86807 -0.00013 0.00000 -0.00153 -0.00153 1.86654 A38 2.10244 0.00007 0.00000 -0.00169 -0.00171 2.10073 A39 2.20027 0.00002 0.00000 -0.00271 -0.00276 2.19750 A40 1.87572 0.00005 0.00000 -0.00175 -0.00180 1.87393 A41 1.73902 -0.00006 0.00000 0.00584 0.00587 1.74489 A42 1.56555 0.00002 0.00000 -0.00982 -0.00981 1.55575 A43 1.86694 -0.00003 0.00000 0.00032 0.00032 1.86726 A44 2.19861 -0.00002 0.00000 0.00254 0.00252 2.20113 A45 2.10060 0.00005 0.00000 0.00072 0.00072 2.10133 A46 2.35336 0.00001 0.00000 0.00064 0.00065 2.35401 A47 1.90310 0.00006 0.00000 0.00071 0.00070 1.90380 A48 2.02672 -0.00007 0.00000 -0.00134 -0.00134 2.02538 A49 1.88363 -0.00001 0.00000 -0.00031 -0.00031 1.88332 D1 0.60198 -0.00003 0.00000 -0.00701 -0.00702 0.59496 D2 -2.95613 0.00015 0.00000 0.01039 0.01038 -2.94575 D3 -1.19768 0.00007 0.00000 0.00503 0.00505 -1.19263 D4 -2.70779 -0.00009 0.00000 -0.00585 -0.00586 -2.71365 D5 0.01729 0.00009 0.00000 0.01155 0.01154 0.02883 D6 1.77575 0.00001 0.00000 0.00619 0.00621 1.78195 D7 -0.00087 0.00001 0.00000 0.00452 0.00451 0.00365 D8 2.97456 -0.00006 0.00000 0.00077 0.00076 2.97532 D9 -2.97502 0.00007 0.00000 0.00342 0.00342 -2.97160 D10 0.00041 0.00001 0.00000 -0.00033 -0.00033 0.00007 D11 -0.57740 0.00009 0.00000 0.01011 0.01010 -0.56729 D12 1.52828 0.00017 0.00000 0.01334 0.01335 1.54163 D13 -2.74098 0.00008 0.00000 0.01145 0.01145 -2.72953 D14 2.96192 -0.00009 0.00000 -0.00598 -0.00601 2.95591 D15 -1.21560 -0.00001 0.00000 -0.00275 -0.00276 -1.21836 D16 0.79833 -0.00011 0.00000 -0.00464 -0.00466 0.79367 D17 1.15248 -0.00007 0.00000 0.00181 0.00178 1.15426 D18 -3.02504 0.00000 0.00000 0.00504 0.00503 -3.02001 D19 -1.01111 -0.00009 0.00000 0.00315 0.00313 -1.00798 D20 1.03482 -0.00008 0.00000 -0.01350 -0.01347 1.02136 D21 2.97794 -0.00013 0.00000 -0.01131 -0.01129 2.96664 D22 -1.19727 -0.00008 0.00000 -0.01194 -0.01194 -1.20920 D23 -1.07314 0.00001 0.00000 -0.01367 -0.01365 -1.08679 D24 0.86997 -0.00004 0.00000 -0.01148 -0.01148 0.85849 D25 2.97795 0.00001 0.00000 -0.01211 -0.01212 2.96583 D26 -3.13211 -0.00001 0.00000 -0.01372 -0.01371 3.13736 D27 -1.18900 -0.00006 0.00000 -0.01154 -0.01154 -1.20054 D28 0.91898 0.00000 0.00000 -0.01216 -0.01218 0.90680 D29 0.00271 0.00002 0.00000 -0.00836 -0.00837 -0.00566 D30 2.09093 0.00001 0.00000 -0.00892 -0.00892 2.08201 D31 -2.16339 0.00008 0.00000 -0.00711 -0.00711 -2.17049 D32 -2.08505 0.00002 0.00000 -0.01103 -0.01104 -2.09610 D33 0.00316 0.00001 0.00000 -0.01160 -0.01159 -0.00843 D34 2.03204 0.00008 0.00000 -0.00978 -0.00978 2.02225 D35 2.16913 -0.00007 0.00000 -0.01134 -0.01135 2.15778 D36 -2.02584 -0.00008 0.00000 -0.01190 -0.01190 -2.03774 D37 0.00303 -0.00001 0.00000 -0.01009 -0.01009 -0.00706 D38 0.57257 0.00004 0.00000 0.00572 0.00573 0.57830 D39 -2.95531 0.00005 0.00000 -0.00651 -0.00649 -2.96181 D40 -1.15128 0.00002 0.00000 0.00132 0.00134 -1.14994 D41 -1.53320 -0.00007 0.00000 0.00423 0.00423 -1.52897 D42 1.22211 -0.00006 0.00000 -0.00800 -0.00799 1.21411 D43 3.02614 -0.00008 0.00000 -0.00017 -0.00016 3.02598 D44 2.73614 0.00005 0.00000 0.00537 0.00536 2.74151 D45 -0.79174 0.00006 0.00000 -0.00686 -0.00686 -0.79860 D46 1.01230 0.00004 0.00000 0.00097 0.00098 1.01327 D47 -0.59968 0.00005 0.00000 -0.00268 -0.00268 -0.60235 D48 2.70888 0.00008 0.00000 0.00085 0.00085 2.70973 D49 2.94639 0.00001 0.00000 0.01045 0.01046 2.95685 D50 -0.02824 0.00005 0.00000 0.01399 0.01399 -0.01425 D51 1.19485 -0.00005 0.00000 0.00427 0.00425 1.19910 D52 -1.77979 -0.00001 0.00000 0.00780 0.00778 -1.77201 D53 -0.87271 0.00007 0.00000 -0.01121 -0.01122 -0.88392 D54 1.07025 -0.00003 0.00000 -0.01307 -0.01309 1.05715 D55 -2.98139 0.00000 0.00000 -0.01124 -0.01123 -2.99262 D56 -2.98049 0.00003 0.00000 -0.01058 -0.01058 -2.99107 D57 -1.03754 -0.00007 0.00000 -0.01244 -0.01245 -1.04999 D58 1.19401 -0.00005 0.00000 -0.01061 -0.01059 1.18341 D59 1.18637 0.00007 0.00000 -0.01076 -0.01075 1.17561 D60 3.12932 -0.00003 0.00000 -0.01262 -0.01263 3.11669 D61 -0.92232 0.00000 0.00000 -0.01079 -0.01077 -0.93309 D62 -1.20776 0.00005 0.00000 0.00009 0.00006 -1.20769 D63 3.12769 -0.00001 0.00000 -0.00154 -0.00153 3.12616 D64 0.44959 0.00005 0.00000 0.01051 0.01051 0.46010 D65 1.93754 0.00005 0.00000 -0.00167 -0.00170 1.93584 D66 -0.01020 -0.00001 0.00000 -0.00330 -0.00329 -0.01349 D67 -2.68830 0.00005 0.00000 0.00875 0.00875 -2.67955 D68 0.01742 0.00001 0.00000 0.00015 0.00014 0.01756 D69 -3.12125 0.00001 0.00000 -0.00124 -0.00125 -3.12250 D70 0.00197 -0.00009 0.00000 0.01333 0.01334 0.01531 D71 -1.85215 -0.00002 0.00000 0.00734 0.00734 -1.84481 D72 1.79625 -0.00003 0.00000 0.00010 0.00008 1.79633 D73 1.85333 -0.00006 0.00000 0.01090 0.01091 1.86423 D74 -0.00079 0.00001 0.00000 0.00491 0.00490 0.00411 D75 -2.63557 0.00000 0.00000 -0.00233 -0.00236 -2.63793 D76 -1.78521 -0.00011 0.00000 -0.00163 -0.00160 -1.78681 D77 2.64386 -0.00005 0.00000 -0.00763 -0.00761 2.63625 D78 0.00908 -0.00006 0.00000 -0.01487 -0.01487 -0.00579 D79 1.20725 -0.00003 0.00000 -0.00767 -0.00764 1.19961 D80 -1.93848 -0.00002 0.00000 -0.00551 -0.00548 -1.94396 D81 -3.12592 -0.00002 0.00000 -0.00716 -0.00717 -3.13309 D82 0.01154 0.00000 0.00000 -0.00500 -0.00501 0.00653 D83 -0.45697 -0.00003 0.00000 0.00024 0.00023 -0.45674 D84 2.68048 -0.00002 0.00000 0.00240 0.00239 2.68287 D85 -0.01792 -0.00001 0.00000 0.00292 0.00293 -0.01499 D86 3.12041 0.00000 0.00000 0.00463 0.00464 3.12505 Item Value Threshold Converged? Maximum Force 0.000904 0.000450 NO RMS Force 0.000138 0.000300 YES Maximum Displacement 0.032908 0.001800 NO RMS Displacement 0.008590 0.001200 NO Predicted change in Energy=-1.502498D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.323998 -0.694499 -0.665583 2 6 0 -1.395279 -1.359256 0.135500 3 6 0 -0.987416 -0.769125 1.440186 4 6 0 -0.982498 0.754431 1.441094 5 6 0 -1.378893 1.353194 0.135648 6 6 0 -2.317235 0.702801 -0.663902 7 1 0 -2.933580 -1.246394 -1.395741 8 1 0 -1.240305 -2.445343 0.028175 9 1 0 -1.712877 -1.138738 2.218313 10 1 0 -1.712401 1.126687 2.213848 11 1 0 -1.219373 2.439559 0.039216 12 1 0 -2.920845 1.263562 -1.391908 13 1 0 0.028411 1.135513 1.751400 14 1 0 0.022998 -1.158087 1.742844 15 6 0 1.406649 1.148281 -0.237373 16 6 0 0.275103 0.703005 -1.096523 17 6 0 0.282824 -0.707601 -1.088102 18 6 0 1.414555 -1.130905 -0.219890 19 1 0 -0.082459 1.337186 -1.911666 20 1 0 -0.071313 -1.358287 -1.891068 21 8 0 1.863057 2.231323 0.090754 22 8 0 1.878006 -2.204978 0.127977 23 8 0 2.061736 0.015278 0.285101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395047 0.000000 3 C 2.495252 1.488897 0.000000 4 C 2.887405 2.518459 1.523564 0.000000 5 C 2.393374 2.712499 2.521767 1.489911 0.000000 6 C 1.397318 2.396065 2.891742 2.493030 1.393836 7 H 1.099686 2.173432 3.472437 3.982167 3.394121 8 H 2.172820 1.102325 2.206226 3.507329 3.802583 9 H 2.981220 2.118398 1.126228 2.172926 3.264776 10 H 3.461487 3.255766 2.172156 1.126269 2.116943 11 H 3.396948 3.804104 3.508870 2.204774 1.102241 12 H 2.172044 3.396983 3.986316 3.470202 2.172344 13 H 3.837262 3.295739 2.180918 1.124033 2.153728 14 H 3.394676 2.153029 1.124201 2.181696 3.294678 15 C 4.182934 3.778568 3.496026 2.946251 2.817868 16 C 2.982290 2.925914 3.193119 2.832615 2.162566 17 C 2.640874 2.176668 2.830112 3.183616 2.916460 18 C 3.790234 2.841410 2.942142 3.472639 3.755064 19 H 3.271844 3.631140 4.060838 3.520039 2.423323 20 H 2.648966 2.420715 3.504798 4.049338 3.628977 21 O 5.163711 4.848815 4.353027 3.478766 3.359072 22 O 4.535210 3.380783 3.463265 4.320285 4.823695 23 O 4.543374 3.723261 3.353630 3.339166 3.694629 6 7 8 9 10 6 C 0.000000 7 H 2.171366 0.000000 8 H 3.398465 2.516386 0.000000 9 H 3.473281 3.816162 2.593693 0.000000 10 H 2.971018 4.489089 4.214195 2.265429 0.000000 11 H 2.171636 4.310899 4.884959 4.218556 2.587611 12 H 1.099449 2.509990 4.312403 4.501547 3.805331 13 H 3.394552 4.934711 4.171531 2.902121 1.801211 14 H 3.838232 4.312757 2.488585 1.799918 2.907515 15 C 3.774612 5.090567 4.471131 4.581734 3.967042 16 C 2.628189 3.766342 3.670627 4.281614 3.884357 17 C 2.988225 3.275697 2.566270 3.886011 4.271816 18 C 4.181613 4.505801 2.972804 3.965567 4.560444 19 H 2.636965 3.882004 4.405805 5.083816 4.440821 20 H 3.286060 2.906965 2.496343 4.430570 5.071351 21 O 4.514502 6.108347 5.613018 5.354542 4.302516 22 O 5.165492 5.137311 3.129153 4.289617 5.323708 23 O 4.533066 5.419430 4.126032 4.395084 4.381712 11 12 13 14 15 11 H 0.000000 12 H 2.515172 0.000000 13 H 2.487785 4.312180 0.000000 14 H 4.169998 4.935307 2.293621 0.000000 15 C 2.939370 4.480340 2.419695 3.339922 0.000000 16 C 2.557143 3.258152 2.891122 3.404295 1.488895 17 C 3.664977 3.773761 3.394785 2.878316 2.330455 18 C 4.444426 5.089478 3.308176 2.406137 2.279267 19 H 2.512716 2.886521 3.670289 4.426393 2.248641 20 H 4.412218 3.904239 4.415490 3.640645 3.346933 21 O 3.089886 5.101036 2.706376 4.195631 1.220227 22 O 5.583311 6.113083 4.149142 2.672982 3.405878 23 O 4.086964 5.403395 2.745791 2.767355 1.409189 16 17 18 19 20 16 C 0.000000 17 C 1.410652 0.000000 18 C 2.330250 1.487883 0.000000 19 H 1.092929 2.234467 3.345838 0.000000 20 H 2.236119 1.092501 2.247742 2.695574 0.000000 21 O 2.503394 3.538942 3.406205 2.931587 4.533730 22 O 3.539077 2.503117 1.220422 4.533265 2.931428 23 O 2.360914 2.360672 1.409820 3.342275 3.342497 21 22 23 21 O 0.000000 22 O 4.436482 0.000000 23 O 2.233405 2.233379 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.316448 -0.670861 -0.670998 2 6 0 -1.390695 -1.352170 0.119543 3 6 0 -0.973630 -0.779958 1.429293 4 6 0 -0.955969 0.743400 1.447036 5 6 0 -1.351625 1.359881 0.149638 6 6 0 -2.297994 0.726230 -0.653885 7 1 0 -2.933017 -1.209531 -1.405155 8 1 0 -1.245163 -2.438252 -0.000310 9 1 0 -1.699598 -1.152124 2.205728 10 1 0 -1.680192 1.113129 2.226319 11 1 0 -1.183344 2.445883 0.064690 12 1 0 -2.899280 1.300034 -1.373602 13 1 0 0.059105 1.112588 1.758125 14 1 0 0.034483 -1.180651 1.724218 15 6 0 1.430866 1.135932 -0.235026 16 6 0 0.292821 0.709647 -1.095225 17 6 0 0.288772 -0.700981 -1.102433 18 6 0 1.419768 -1.143294 -0.242781 19 1 0 -0.062099 1.355783 -1.902092 20 1 0 -0.073427 -1.339752 -1.911347 21 8 0 1.897390 2.211432 0.103518 22 8 0 1.875361 -2.224980 0.091619 23 8 0 2.078166 -0.008210 0.272670 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2204649 0.8808304 0.6752063 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5608524776 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\Regioselectivity\Exo\guess3 frozen\distance2\KK_exo_distance2_frozen2_DER.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.004096 -0.000321 0.003501 Ang= -0.62 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.503968472672E-01 A.U. after 14 cycles NFock= 13 Conv=0.45D-08 -V/T= 0.9989 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 0.000340802 -0.000051984 0.000447587 2 6 -0.000330876 0.000783468 -0.001207129 3 6 0.000018763 0.001056913 0.000214680 4 6 0.000132125 -0.000812948 0.000369047 5 6 0.000228234 0.000308103 0.000754317 6 6 -0.000485945 -0.001455098 -0.000560963 7 1 0.000118424 0.000055160 0.000104926 8 1 -0.000091187 0.000131498 0.000042272 9 1 -0.000020836 0.000262077 -0.000075994 10 1 0.000127869 -0.000210999 0.000044283 11 1 0.000197236 0.000088902 -0.000194525 12 1 -0.000082656 -0.000087584 -0.000027710 13 1 -0.000027242 -0.000132466 0.000071075 14 1 -0.000107069 0.000161026 0.000176172 15 6 -0.000411553 -0.000401980 -0.000182389 16 6 0.000513514 -0.000342315 -0.000064893 17 6 -0.000409987 0.000205565 0.000112794 18 6 -0.000155771 0.000148132 -0.000120580 19 1 0.000039961 -0.000070301 0.000132234 20 1 0.000097467 0.000174034 -0.000100736 21 8 0.000207367 0.000638089 0.000135376 22 8 0.000144187 -0.000358265 0.000015577 23 8 -0.000042827 -0.000089028 -0.000085422 ------------------------------------------------------------------- Cartesian Forces: Max 0.001455098 RMS 0.000380479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001259424 RMS 0.000213411 Search for a saddle point. Step number 26 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 7 8 10 11 12 13 14 15 16 17 18 21 23 24 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.07586 0.00157 0.00406 0.00794 0.00967 Eigenvalues --- 0.01623 0.01845 0.02041 0.02130 0.02326 Eigenvalues --- 0.02773 0.02970 0.03292 0.03697 0.03998 Eigenvalues --- 0.04159 0.04681 0.04979 0.05391 0.05439 Eigenvalues --- 0.06763 0.07010 0.07287 0.07474 0.08260 Eigenvalues --- 0.08678 0.08736 0.09336 0.09706 0.10468 Eigenvalues --- 0.11865 0.12930 0.13012 0.14850 0.15308 Eigenvalues --- 0.15759 0.20137 0.22432 0.24996 0.25068 Eigenvalues --- 0.27827 0.29797 0.31175 0.31192 0.31196 Eigenvalues --- 0.31244 0.31623 0.32402 0.33337 0.33385 Eigenvalues --- 0.33821 0.33914 0.33922 0.33974 0.34267 Eigenvalues --- 0.35160 0.37065 0.43378 0.47485 0.52275 Eigenvalues --- 0.63673 0.94920 0.99101 Eigenvectors required to have negative eigenvalues: R15 R6 R20 D77 D75 1 0.56616 0.55385 -0.15874 0.15196 -0.14700 D64 D67 D84 D1 R13 1 -0.13607 -0.12522 0.11926 -0.11423 -0.11324 RFO step: Lambda0=1.875536183D-07 Lambda=-4.63118061D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00844131 RMS(Int)= 0.00002876 Iteration 2 RMS(Cart)= 0.00003488 RMS(Int)= 0.00001220 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001220 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63626 -0.00106 0.00000 -0.00051 -0.00051 2.63574 R2 2.64055 -0.00096 0.00000 -0.00123 -0.00123 2.63931 R3 2.07810 -0.00016 0.00000 -0.00030 -0.00030 2.07781 R4 2.81361 0.00055 0.00000 0.00157 0.00157 2.81518 R5 2.08309 -0.00015 0.00000 -0.00010 -0.00010 2.08299 R6 4.11331 -0.00009 0.00000 -0.01392 -0.01392 4.09939 R7 2.87912 -0.00126 0.00000 -0.00225 -0.00225 2.87687 R8 2.12826 -0.00013 0.00000 -0.00002 -0.00002 2.12824 R9 2.12443 -0.00010 0.00000 -0.00033 -0.00033 2.12410 R10 2.81552 0.00023 0.00000 -0.00045 -0.00044 2.81508 R11 2.12834 -0.00012 0.00000 -0.00011 -0.00011 2.12823 R12 2.12412 -0.00005 0.00000 0.00006 0.00006 2.12418 R13 2.63397 0.00097 0.00000 0.00081 0.00081 2.63478 R14 2.08293 0.00013 0.00000 -0.00003 -0.00003 2.08290 R15 4.08666 0.00009 0.00000 0.01650 0.01650 4.10316 R16 2.07766 0.00002 0.00000 0.00010 0.00010 2.07775 R17 2.81360 -0.00019 0.00000 -0.00167 -0.00167 2.81194 R18 2.30590 0.00068 0.00000 0.00051 0.00051 2.30641 R19 2.66298 0.00009 0.00000 0.00082 0.00082 2.66380 R20 2.66575 -0.00040 0.00000 -0.00072 -0.00073 2.66502 R21 2.06534 -0.00015 0.00000 -0.00073 -0.00073 2.06460 R22 2.81169 -0.00007 0.00000 0.00061 0.00061 2.81230 R23 2.06453 -0.00006 0.00000 0.00019 0.00019 2.06472 R24 2.30626 0.00037 0.00000 0.00015 0.00015 2.30641 R25 2.66417 0.00002 0.00000 -0.00042 -0.00042 2.66376 A1 2.06303 0.00006 0.00000 -0.00158 -0.00158 2.06144 A2 2.10733 -0.00007 0.00000 -0.00001 -0.00001 2.10732 A3 2.10057 0.00001 0.00000 0.00125 0.00125 2.10182 A4 2.09057 0.00011 0.00000 -0.00205 -0.00206 2.08851 A5 2.10270 -0.00021 0.00000 0.00025 0.00024 2.10294 A6 1.61860 0.00016 0.00000 0.00020 0.00021 1.61880 A7 2.02341 0.00004 0.00000 -0.00127 -0.00128 2.02213 A8 1.73427 0.00004 0.00000 0.00846 0.00845 1.74271 A9 1.70304 -0.00006 0.00000 -0.00059 -0.00058 1.70246 A10 1.97987 0.00021 0.00000 0.00136 0.00135 1.98122 A11 1.87433 -0.00001 0.00000 -0.00163 -0.00162 1.87271 A12 1.92302 0.00011 0.00000 0.00121 0.00121 1.92424 A13 1.90694 -0.00017 0.00000 -0.00178 -0.00177 1.90518 A14 1.92083 -0.00020 0.00000 -0.00038 -0.00038 1.92044 A15 1.85396 0.00005 0.00000 0.00114 0.00114 1.85510 A16 1.98285 -0.00026 0.00000 -0.00163 -0.00164 1.98122 A17 1.90587 -0.00008 0.00000 -0.00058 -0.00056 1.90530 A18 1.91994 0.00001 0.00000 0.00034 0.00033 1.92028 A19 1.87121 0.00020 0.00000 0.00206 0.00206 1.87328 A20 1.92294 0.00018 0.00000 0.00113 0.00113 1.92407 A21 1.85603 -0.00005 0.00000 -0.00130 -0.00130 1.85472 A22 2.08771 -0.00008 0.00000 0.00170 0.00169 2.08940 A23 2.01999 0.00002 0.00000 0.00279 0.00276 2.02275 A24 1.74662 0.00021 0.00000 -0.00506 -0.00508 1.74154 A25 2.10266 0.00009 0.00000 -0.00012 -0.00015 2.10252 A26 1.61857 -0.00015 0.00000 -0.00058 -0.00058 1.61799 A27 1.70701 -0.00012 0.00000 -0.00537 -0.00535 1.70166 A28 2.06073 -0.00008 0.00000 0.00096 0.00096 2.06168 A29 2.10201 -0.00008 0.00000 -0.00009 -0.00009 2.10191 A30 2.10765 0.00017 0.00000 -0.00062 -0.00062 2.10703 A31 2.35304 -0.00001 0.00000 0.00067 0.00067 2.35371 A32 1.90370 -0.00014 0.00000 -0.00030 -0.00030 1.90340 A33 2.02644 0.00016 0.00000 -0.00037 -0.00037 2.02608 A34 1.73409 -0.00009 0.00000 0.00301 0.00303 1.73712 A35 1.87699 -0.00009 0.00000 -0.00222 -0.00226 1.87473 A36 1.57107 0.00009 0.00000 -0.00764 -0.00762 1.56345 A37 1.86654 0.00019 0.00000 0.00079 0.00079 1.86733 A38 2.10073 -0.00007 0.00000 0.00185 0.00185 2.10258 A39 2.19750 -0.00009 0.00000 0.00138 0.00135 2.19886 A40 1.87393 -0.00008 0.00000 0.00174 0.00170 1.87562 A41 1.74489 0.00008 0.00000 -0.00699 -0.00696 1.73792 A42 1.55575 0.00006 0.00000 0.00910 0.00912 1.56487 A43 1.86726 0.00003 0.00000 -0.00021 -0.00021 1.86705 A44 2.20113 0.00000 0.00000 -0.00295 -0.00296 2.19816 A45 2.10133 -0.00006 0.00000 0.00060 0.00061 2.10193 A46 2.35401 -0.00003 0.00000 -0.00037 -0.00037 2.35364 A47 1.90380 -0.00008 0.00000 -0.00038 -0.00038 1.90342 A48 2.02538 0.00011 0.00000 0.00075 0.00075 2.02613 A49 1.88332 0.00001 0.00000 0.00012 0.00012 1.88343 D1 0.59496 0.00005 0.00000 0.00539 0.00539 0.60035 D2 -2.94575 -0.00009 0.00000 -0.00369 -0.00369 -2.94944 D3 -1.19263 -0.00010 0.00000 -0.00423 -0.00421 -1.19683 D4 -2.71365 0.00007 0.00000 0.00318 0.00317 -2.71048 D5 0.02883 -0.00008 0.00000 -0.00591 -0.00591 0.02292 D6 1.78195 -0.00009 0.00000 -0.00644 -0.00642 1.77553 D7 0.00365 -0.00004 0.00000 -0.00348 -0.00348 0.00017 D8 2.97532 -0.00001 0.00000 -0.00192 -0.00192 2.97340 D9 -2.97160 -0.00005 0.00000 -0.00115 -0.00114 -2.97275 D10 0.00007 -0.00002 0.00000 0.00041 0.00041 0.00049 D11 -0.56729 -0.00018 0.00000 -0.00863 -0.00863 -0.57593 D12 1.54163 -0.00026 0.00000 -0.01114 -0.01114 1.53049 D13 -2.72953 -0.00015 0.00000 -0.01006 -0.01006 -2.73959 D14 2.95591 0.00002 0.00000 -0.00029 -0.00031 2.95560 D15 -1.21836 -0.00007 0.00000 -0.00280 -0.00281 -1.22117 D16 0.79367 0.00005 0.00000 -0.00172 -0.00173 0.79194 D17 1.15426 0.00006 0.00000 -0.00380 -0.00383 1.15043 D18 -3.02001 -0.00002 0.00000 -0.00631 -0.00633 -3.02634 D19 -1.00798 0.00009 0.00000 -0.00524 -0.00525 -1.01323 D20 1.02136 0.00024 0.00000 0.01372 0.01375 1.03510 D21 2.96664 0.00028 0.00000 0.01121 0.01122 2.97787 D22 -1.20920 0.00024 0.00000 0.01300 0.01299 -1.19622 D23 -1.08679 0.00009 0.00000 0.01448 0.01449 -1.07230 D24 0.85849 0.00013 0.00000 0.01196 0.01197 0.87046 D25 2.96583 0.00009 0.00000 0.01375 0.01373 2.97957 D26 3.13736 0.00005 0.00000 0.01394 0.01395 -3.13188 D27 -1.20054 0.00009 0.00000 0.01142 0.01143 -1.18912 D28 0.90680 0.00005 0.00000 0.01321 0.01319 0.91998 D29 -0.00566 -0.00002 0.00000 0.00825 0.00825 0.00259 D30 2.08201 0.00002 0.00000 0.00940 0.00941 2.09142 D31 -2.17049 -0.00008 0.00000 0.00770 0.00770 -2.16279 D32 -2.09610 -0.00003 0.00000 0.01068 0.01067 -2.08543 D33 -0.00843 0.00001 0.00000 0.01183 0.01183 0.00340 D34 2.02225 -0.00009 0.00000 0.01012 0.01012 2.03238 D35 2.15778 0.00013 0.00000 0.01055 0.01054 2.16831 D36 -2.03774 0.00016 0.00000 0.01170 0.01170 -2.02605 D37 -0.00706 0.00006 0.00000 0.00999 0.00999 0.00293 D38 0.57830 -0.00010 0.00000 -0.00622 -0.00621 0.57208 D39 -2.96181 0.00000 0.00000 0.00513 0.00515 -2.95665 D40 -1.14994 -0.00002 0.00000 -0.00294 -0.00291 -1.15285 D41 -1.52897 0.00002 0.00000 -0.00591 -0.00592 -1.53489 D42 1.21411 0.00012 0.00000 0.00544 0.00545 1.21956 D43 3.02598 0.00010 0.00000 -0.00263 -0.00262 3.02336 D44 2.74151 -0.00013 0.00000 -0.00610 -0.00611 2.73540 D45 -0.79860 -0.00003 0.00000 0.00525 0.00526 -0.79333 D46 1.01327 -0.00005 0.00000 -0.00281 -0.00281 1.01047 D47 -0.60235 -0.00004 0.00000 0.00295 0.00296 -0.59940 D48 2.70973 -0.00004 0.00000 0.00133 0.00134 2.71107 D49 2.95685 -0.00012 0.00000 -0.00964 -0.00963 2.94722 D50 -0.01425 -0.00013 0.00000 -0.01126 -0.01125 -0.02550 D51 1.19910 0.00010 0.00000 -0.00298 -0.00300 1.19610 D52 -1.77201 0.00009 0.00000 -0.00460 -0.00461 -1.77662 D53 -0.88392 -0.00005 0.00000 0.01220 0.01219 -0.87173 D54 1.05715 0.00009 0.00000 0.01361 0.01359 1.07074 D55 -2.99262 0.00000 0.00000 0.01148 0.01148 -2.98114 D56 -2.99107 0.00003 0.00000 0.01140 0.01140 -2.97967 D57 -1.04999 0.00017 0.00000 0.01281 0.01280 -1.03720 D58 1.18341 0.00009 0.00000 0.01068 0.01069 1.19410 D59 1.17561 -0.00002 0.00000 0.01238 0.01238 1.18800 D60 3.11669 0.00012 0.00000 0.01379 0.01378 3.13047 D61 -0.93309 0.00004 0.00000 0.01166 0.01167 -0.92141 D62 -1.20769 -0.00005 0.00000 0.00135 0.00132 -1.20637 D63 3.12616 0.00003 0.00000 0.00234 0.00235 3.12851 D64 0.46010 -0.00001 0.00000 -0.00544 -0.00543 0.45467 D65 1.93584 -0.00002 0.00000 0.00256 0.00253 1.93837 D66 -0.01349 0.00006 0.00000 0.00356 0.00356 -0.00993 D67 -2.67955 0.00002 0.00000 -0.00422 -0.00422 -2.68377 D68 0.01756 -0.00004 0.00000 -0.00137 -0.00138 0.01619 D69 -3.12250 -0.00002 0.00000 -0.00041 -0.00042 -3.12292 D70 0.01531 0.00009 0.00000 -0.01420 -0.01420 0.00111 D71 -1.84481 0.00002 0.00000 -0.00697 -0.00697 -1.85178 D72 1.79633 0.00010 0.00000 -0.00212 -0.00214 1.79420 D73 1.86423 0.00003 0.00000 -0.01139 -0.01138 1.85285 D74 0.00411 -0.00005 0.00000 -0.00415 -0.00415 -0.00004 D75 -2.63793 0.00003 0.00000 0.00070 0.00068 -2.63725 D76 -1.78681 0.00008 0.00000 -0.00290 -0.00289 -1.78970 D77 2.63625 0.00001 0.00000 0.00433 0.00434 2.64060 D78 -0.00579 0.00009 0.00000 0.00918 0.00917 0.00338 D79 1.19961 0.00009 0.00000 0.00475 0.00477 1.20438 D80 -1.94396 0.00007 0.00000 0.00442 0.00445 -1.93951 D81 -3.13309 0.00004 0.00000 0.00379 0.00379 -3.12930 D82 0.00653 0.00002 0.00000 0.00347 0.00347 0.01000 D83 -0.45674 -0.00002 0.00000 -0.00192 -0.00193 -0.45868 D84 2.68287 -0.00004 0.00000 -0.00224 -0.00225 2.68062 D85 -0.01499 0.00001 0.00000 -0.00123 -0.00122 -0.01621 D86 3.12505 0.00000 0.00000 -0.00148 -0.00148 3.12357 Item Value Threshold Converged? Maximum Force 0.001259 0.000450 NO RMS Force 0.000213 0.000300 YES Maximum Displacement 0.030718 0.001800 NO RMS Displacement 0.008440 0.001200 NO Predicted change in Energy=-2.321793D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.319839 -0.699206 -0.664468 2 6 0 -1.385218 -1.356104 0.135762 3 6 0 -0.985382 -0.761542 1.441872 4 6 0 -0.984612 0.760833 1.441443 5 6 0 -1.387215 1.355043 0.136085 6 6 0 -2.320698 0.697458 -0.664017 7 1 0 -2.925696 -1.256162 -1.393644 8 1 0 -1.225548 -2.441877 0.032777 9 1 0 -1.715962 -1.130559 2.215462 10 1 0 -1.712149 1.131160 2.217266 11 1 0 -1.227932 2.440701 0.031821 12 1 0 -2.927547 1.254212 -1.392480 13 1 0 0.026025 1.145300 1.748564 14 1 0 0.023863 -1.147017 1.752139 15 6 0 1.408909 1.141036 -0.230533 16 6 0 0.279007 0.704703 -1.094891 17 6 0 0.279717 -0.705564 -1.093326 18 6 0 1.410336 -1.138500 -0.227864 19 1 0 -0.079084 1.345578 -1.904024 20 1 0 -0.075189 -1.348014 -1.902695 21 8 0 1.868319 2.220530 0.106003 22 8 0 1.870609 -2.216669 0.111722 23 8 0 2.060156 0.002263 0.285327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394776 0.000000 3 C 2.494259 1.489730 0.000000 4 C 2.889534 2.519267 1.522375 0.000000 5 C 2.393870 2.711148 2.519223 1.489677 0.000000 6 C 1.396664 2.394136 2.889034 2.494415 1.394264 7 H 1.099528 2.173050 3.471256 3.984193 3.394906 8 H 2.172677 1.102273 2.206072 3.507099 3.801765 9 H 2.974009 2.117879 1.126216 2.170562 3.257315 10 H 3.467552 3.259758 2.170655 1.126212 2.118259 11 H 3.396483 3.801482 3.507340 2.206399 1.102223 12 H 2.171440 3.395299 3.983568 3.471245 2.172394 13 H 3.837708 3.293897 2.180149 1.124067 2.154375 14 H 3.396096 2.154507 1.124026 2.180239 3.295919 15 C 4.180712 3.765240 3.485595 2.944318 2.828166 16 C 2.984999 2.920801 3.191194 2.834233 2.171299 17 C 2.634701 2.169302 2.833873 3.189655 2.921680 18 C 3.781244 2.827490 2.944416 3.482790 3.765171 19 H 3.276984 3.628471 4.056643 3.514835 2.423498 20 H 2.644354 2.423128 3.515470 4.056790 3.631054 21 O 5.163249 4.835152 4.338307 3.471791 3.368749 22 O 4.523828 3.367723 3.470357 4.334278 4.834371 23 O 4.536356 3.706499 3.346087 3.344046 3.706300 6 7 8 9 10 6 C 0.000000 7 H 2.171408 0.000000 8 H 3.397102 2.516168 0.000000 9 H 3.463921 3.808528 2.593102 0.000000 10 H 2.976612 4.495629 4.216084 2.261722 0.000000 11 H 2.171917 4.310586 4.882579 4.214304 2.593364 12 H 1.099500 2.510376 4.311524 4.491360 3.810853 13 H 3.395323 4.934891 4.168717 2.903799 1.800314 14 H 3.838862 4.313672 2.488755 1.800537 2.901753 15 C 3.780826 5.088044 4.454994 4.572511 3.966462 16 C 2.635180 3.768868 3.665554 4.278612 3.888052 17 C 2.985789 3.266194 2.559046 3.887343 4.277979 18 C 4.181099 4.491555 2.952053 3.967827 4.569456 19 H 2.642445 3.890083 4.405724 5.077479 4.438233 20 H 3.280334 2.897060 2.503181 4.438315 5.079372 21 O 4.523333 6.108920 5.596017 5.341037 4.296965 22 O 5.163426 5.117933 3.105340 4.297540 5.336424 23 O 4.536126 5.409372 4.102860 4.389508 4.386010 11 12 13 14 15 11 H 0.000000 12 H 2.514971 0.000000 13 H 2.489513 4.312958 0.000000 14 H 4.171115 4.936127 2.292320 0.000000 15 C 2.951421 4.490855 2.414377 3.329344 0.000000 16 C 2.560085 3.266880 2.888488 3.405810 1.488012 17 C 3.665780 3.770511 3.400940 2.890850 2.330111 18 C 4.454051 5.089070 3.322398 2.417187 2.279538 19 H 2.503326 2.895473 3.659585 4.426190 2.248674 20 H 4.407440 3.894592 4.422505 3.661697 3.345750 21 O 3.104955 5.116595 2.692243 4.177577 1.220499 22 O 5.594500 6.109987 4.169482 2.691764 3.406537 23 O 4.101435 5.409214 2.754140 2.760230 1.409624 16 17 18 19 20 16 C 0.000000 17 C 1.410267 0.000000 18 C 2.330029 1.488206 0.000000 19 H 1.092542 2.234536 3.346420 0.000000 20 H 2.234199 1.092602 2.248497 2.693595 0.000000 21 O 2.503156 3.538936 3.406507 2.932256 4.532835 22 O 3.538860 2.503302 1.220500 4.533668 2.932332 23 O 2.360279 2.360438 1.409600 3.342769 3.342213 21 22 23 21 O 0.000000 22 O 4.437203 0.000000 23 O 2.233756 2.233770 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.306735 -0.696314 -0.664267 2 6 0 -1.370517 -1.355215 0.132442 3 6 0 -0.966370 -0.762781 1.438191 4 6 0 -0.964049 0.759591 1.439762 5 6 0 -1.369750 1.355930 0.136335 6 6 0 -2.306170 0.700348 -0.661976 7 1 0 -2.915227 -1.251694 -1.392451 8 1 0 -1.212247 -2.441014 0.027576 9 1 0 -1.695126 -1.132075 2.213368 10 1 0 -1.689002 1.129634 2.218135 11 1 0 -1.209656 2.441561 0.033047 12 1 0 -2.914515 1.258678 -1.387981 13 1 0 0.047848 1.142626 1.744517 14 1 0 0.043359 -1.149690 1.745084 15 6 0 1.425104 1.139566 -0.238503 16 6 0 0.292308 0.705520 -1.100222 17 6 0 0.291585 -0.704747 -1.100513 18 6 0 1.424214 -1.139972 -0.238836 19 1 0 -0.067424 1.347824 -1.907492 20 1 0 -0.066272 -1.345770 -1.909715 21 8 0 1.886567 2.218148 0.098146 22 8 0 1.884349 -2.219055 0.098024 23 8 0 2.076651 -0.000547 0.274008 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200426 0.8811579 0.6756266 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5821989471 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\Regioselectivity\Exo\guess3 frozen\distance2\KK_exo_distance2_frozen2_DER.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.003808 0.000177 -0.002838 Ang= 0.54 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.504190000772E-01 A.U. after 14 cycles NFock= 13 Conv=0.46D-08 -V/T= 0.9989 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 0.000175543 -0.000231754 0.000141025 2 6 -0.000197432 0.000192582 -0.000205307 3 6 -0.000022630 0.000167748 0.000039288 4 6 0.000024335 -0.000140737 0.000062503 5 6 0.000156385 -0.000008416 -0.000003445 6 6 -0.000102190 -0.000022923 -0.000051505 7 1 0.000000505 0.000055784 0.000019612 8 1 -0.000023121 0.000026276 -0.000008665 9 1 0.000029787 0.000034734 -0.000003438 10 1 0.000002765 -0.000043172 -0.000041437 11 1 -0.000016338 0.000027977 0.000079203 12 1 -0.000025783 -0.000066341 -0.000036497 13 1 -0.000023302 -0.000023328 0.000010652 14 1 -0.000009085 0.000035696 -0.000011261 15 6 0.000048059 -0.000002313 -0.000088263 16 6 -0.000146657 -0.000130758 0.000093590 17 6 -0.000004634 0.000146471 -0.000024920 18 6 -0.000007544 0.000010877 0.000017614 19 1 0.000085835 0.000002383 -0.000019031 20 1 0.000017937 -0.000026961 0.000019398 21 8 0.000022306 0.000130194 0.000032395 22 8 0.000030927 -0.000106601 -0.000003852 23 8 -0.000015671 -0.000027418 -0.000017660 ------------------------------------------------------------------- Cartesian Forces: Max 0.000231754 RMS 0.000081963 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000291898 RMS 0.000041945 Search for a saddle point. Step number 27 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 7 8 10 11 12 13 14 15 16 17 18 21 23 24 25 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.07575 0.00185 0.00478 0.00597 0.00812 Eigenvalues --- 0.01591 0.01837 0.02019 0.02123 0.02299 Eigenvalues --- 0.02742 0.02967 0.03301 0.03703 0.03993 Eigenvalues --- 0.04148 0.04682 0.04982 0.05414 0.05453 Eigenvalues --- 0.06758 0.07011 0.07297 0.07485 0.08258 Eigenvalues --- 0.08682 0.08739 0.09361 0.09728 0.10472 Eigenvalues --- 0.11877 0.12904 0.13046 0.14839 0.15346 Eigenvalues --- 0.15759 0.20163 0.22466 0.24996 0.25077 Eigenvalues --- 0.27906 0.29796 0.31175 0.31193 0.31196 Eigenvalues --- 0.31257 0.31625 0.32403 0.33338 0.33385 Eigenvalues --- 0.33822 0.33914 0.33924 0.33976 0.34310 Eigenvalues --- 0.35218 0.38026 0.43379 0.47648 0.52398 Eigenvalues --- 0.64050 0.94928 0.99273 Eigenvectors required to have negative eigenvalues: R15 R6 R20 D77 D75 1 0.56445 0.55604 -0.15840 0.15248 -0.14557 D64 D67 D84 D1 R13 1 -0.13369 -0.12530 0.11868 -0.11437 -0.11298 RFO step: Lambda0=9.108078874D-11 Lambda=-2.03195144D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00130218 RMS(Int)= 0.00000124 Iteration 2 RMS(Cart)= 0.00000134 RMS(Int)= 0.00000045 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63574 -0.00029 0.00000 -0.00109 -0.00109 2.63465 R2 2.63931 -0.00005 0.00000 0.00001 0.00001 2.63933 R3 2.07781 -0.00004 0.00000 -0.00010 -0.00010 2.07771 R4 2.81518 0.00005 0.00000 0.00003 0.00003 2.81521 R5 2.08299 -0.00003 0.00000 -0.00011 -0.00011 2.08288 R6 4.09939 0.00001 0.00000 0.00354 0.00354 4.10292 R7 2.87687 -0.00022 0.00000 -0.00077 -0.00077 2.87610 R8 2.12824 -0.00003 0.00000 -0.00013 -0.00013 2.12811 R9 2.12410 -0.00002 0.00000 -0.00003 -0.00003 2.12407 R10 2.81508 0.00000 0.00000 0.00008 0.00008 2.81516 R11 2.12823 -0.00004 0.00000 -0.00016 -0.00016 2.12808 R12 2.12418 -0.00003 0.00000 -0.00012 -0.00012 2.12405 R13 2.63478 0.00013 0.00000 0.00080 0.00080 2.63557 R14 2.08290 0.00002 0.00000 0.00010 0.00010 2.08299 R15 4.10316 0.00001 0.00000 -0.00335 -0.00335 4.09981 R16 2.07775 0.00000 0.00000 0.00002 0.00002 2.07777 R17 2.81194 0.00003 0.00000 0.00033 0.00033 2.81227 R18 2.30641 0.00013 0.00000 0.00012 0.00012 2.30653 R19 2.66380 0.00005 0.00000 0.00001 0.00001 2.66381 R20 2.66502 -0.00007 0.00000 -0.00034 -0.00034 2.66468 R21 2.06460 -0.00001 0.00000 0.00007 0.00007 2.06467 R22 2.81230 0.00003 0.00000 -0.00022 -0.00022 2.81209 R23 2.06472 0.00000 0.00000 -0.00011 -0.00011 2.06461 R24 2.30641 0.00010 0.00000 0.00012 0.00012 2.30653 R25 2.66376 0.00002 0.00000 0.00015 0.00015 2.66391 A1 2.06144 0.00003 0.00000 0.00008 0.00008 2.06152 A2 2.10732 0.00003 0.00000 0.00024 0.00024 2.10755 A3 2.10182 -0.00005 0.00000 -0.00032 -0.00032 2.10150 A4 2.08851 0.00003 0.00000 0.00073 0.00073 2.08925 A5 2.10294 -0.00004 0.00000 -0.00009 -0.00009 2.10285 A6 1.61880 0.00004 0.00000 -0.00066 -0.00066 1.61814 A7 2.02213 0.00001 0.00000 0.00025 0.00025 2.02239 A8 1.74271 -0.00002 0.00000 -0.00109 -0.00109 1.74162 A9 1.70246 -0.00001 0.00000 -0.00053 -0.00053 1.70193 A10 1.98122 0.00003 0.00000 0.00012 0.00011 1.98133 A11 1.87271 0.00000 0.00000 0.00042 0.00042 1.87313 A12 1.92424 0.00001 0.00000 -0.00011 -0.00011 1.92413 A13 1.90518 -0.00002 0.00000 -0.00011 -0.00011 1.90507 A14 1.92044 -0.00003 0.00000 -0.00018 -0.00018 1.92026 A15 1.85510 0.00001 0.00000 -0.00015 -0.00015 1.85495 A16 1.98122 -0.00002 0.00000 -0.00001 -0.00001 1.98121 A17 1.90530 -0.00002 0.00000 -0.00016 -0.00016 1.90515 A18 1.92028 0.00001 0.00000 0.00002 0.00002 1.92030 A19 1.87328 0.00002 0.00000 -0.00039 -0.00039 1.87289 A20 1.92407 0.00001 0.00000 0.00022 0.00022 1.92430 A21 1.85472 0.00001 0.00000 0.00032 0.00032 1.85505 A22 2.08940 -0.00003 0.00000 -0.00060 -0.00060 2.08880 A23 2.02275 -0.00002 0.00000 -0.00068 -0.00068 2.02207 A24 1.74154 0.00002 0.00000 0.00101 0.00101 1.74255 A25 2.10252 0.00004 0.00000 0.00029 0.00029 2.10281 A26 1.61799 0.00000 0.00000 0.00064 0.00064 1.61863 A27 1.70166 0.00001 0.00000 0.00089 0.00089 1.70255 A28 2.06168 -0.00005 0.00000 -0.00022 -0.00022 2.06146 A29 2.10191 -0.00006 0.00000 -0.00050 -0.00050 2.10141 A30 2.10703 0.00010 0.00000 0.00064 0.00064 2.10768 A31 2.35371 -0.00001 0.00000 -0.00015 -0.00015 2.35356 A32 1.90340 -0.00004 0.00000 -0.00015 -0.00015 1.90325 A33 2.02608 0.00005 0.00000 0.00030 0.00030 2.02637 A34 1.73712 0.00001 0.00000 0.00079 0.00079 1.73791 A35 1.87473 -0.00002 0.00000 0.00056 0.00056 1.87528 A36 1.56345 0.00003 0.00000 0.00128 0.00128 1.56473 A37 1.86733 0.00003 0.00000 -0.00009 -0.00009 1.86724 A38 2.10258 -0.00005 0.00000 -0.00090 -0.00090 2.10168 A39 2.19886 0.00000 0.00000 -0.00039 -0.00040 2.19846 A40 1.87562 -0.00001 0.00000 -0.00060 -0.00060 1.87502 A41 1.73792 0.00002 0.00000 -0.00018 -0.00018 1.73774 A42 1.56487 -0.00001 0.00000 -0.00099 -0.00099 1.56388 A43 1.86705 0.00002 0.00000 0.00033 0.00033 1.86738 A44 2.19816 0.00002 0.00000 0.00057 0.00057 2.19873 A45 2.10193 -0.00004 0.00000 0.00003 0.00003 2.10196 A46 2.35364 -0.00002 0.00000 0.00006 0.00006 2.35370 A47 1.90342 -0.00002 0.00000 -0.00020 -0.00020 1.90322 A48 2.02613 0.00005 0.00000 0.00014 0.00014 2.02627 A49 1.88343 0.00002 0.00000 0.00013 0.00013 1.88356 D1 0.60035 0.00000 0.00000 -0.00093 -0.00093 0.59942 D2 -2.94944 -0.00001 0.00000 0.00164 0.00164 -2.94780 D3 -1.19683 -0.00001 0.00000 0.00060 0.00060 -1.19623 D4 -2.71048 0.00001 0.00000 -0.00098 -0.00098 -2.71146 D5 0.02292 -0.00001 0.00000 0.00159 0.00158 0.02450 D6 1.77553 0.00000 0.00000 0.00055 0.00055 1.77608 D7 0.00017 0.00000 0.00000 0.00007 0.00007 0.00024 D8 2.97340 0.00002 0.00000 -0.00039 -0.00039 2.97301 D9 -2.97275 -0.00001 0.00000 0.00007 0.00007 -2.97268 D10 0.00049 0.00000 0.00000 -0.00039 -0.00039 0.00009 D11 -0.57593 -0.00002 0.00000 0.00258 0.00258 -0.57335 D12 1.53049 -0.00003 0.00000 0.00280 0.00280 1.53329 D13 -2.73959 -0.00002 0.00000 0.00281 0.00281 -2.73678 D14 2.95560 0.00000 0.00000 0.00021 0.00021 2.95581 D15 -1.22117 -0.00001 0.00000 0.00044 0.00044 -1.22073 D16 0.79194 0.00001 0.00000 0.00044 0.00044 0.79238 D17 1.15043 0.00002 0.00000 0.00133 0.00133 1.15176 D18 -3.02634 0.00001 0.00000 0.00156 0.00156 -3.02478 D19 -1.01323 0.00003 0.00000 0.00156 0.00156 -1.01167 D20 1.03510 0.00004 0.00000 0.00122 0.00122 1.03632 D21 2.97787 0.00006 0.00000 0.00132 0.00132 2.97919 D22 -1.19622 0.00002 0.00000 0.00114 0.00114 -1.19507 D23 -1.07230 0.00000 0.00000 0.00080 0.00080 -1.07151 D24 0.87046 0.00003 0.00000 0.00090 0.00090 0.87136 D25 2.97957 -0.00001 0.00000 0.00072 0.00071 2.98028 D26 -3.13188 0.00000 0.00000 0.00094 0.00094 -3.13095 D27 -1.18912 0.00002 0.00000 0.00104 0.00104 -1.18808 D28 0.91998 -0.00002 0.00000 0.00086 0.00086 0.92084 D29 0.00259 -0.00001 0.00000 -0.00340 -0.00340 -0.00080 D30 2.09142 -0.00002 0.00000 -0.00400 -0.00400 2.08742 D31 -2.16279 -0.00002 0.00000 -0.00369 -0.00369 -2.16648 D32 -2.08543 -0.00002 0.00000 -0.00393 -0.00393 -2.08936 D33 0.00340 -0.00002 0.00000 -0.00454 -0.00454 -0.00114 D34 2.03238 -0.00002 0.00000 -0.00423 -0.00423 2.02815 D35 2.16831 0.00000 0.00000 -0.00359 -0.00359 2.16472 D36 -2.02605 0.00000 0.00000 -0.00420 -0.00420 -2.03024 D37 0.00293 0.00000 0.00000 -0.00389 -0.00389 -0.00096 D38 0.57208 -0.00001 0.00000 0.00247 0.00247 0.57456 D39 -2.95665 -0.00003 0.00000 -0.00010 -0.00010 -2.95675 D40 -1.15285 -0.00001 0.00000 0.00127 0.00127 -1.15158 D41 -1.53489 0.00002 0.00000 0.00295 0.00295 -1.53194 D42 1.21956 0.00000 0.00000 0.00037 0.00037 1.21994 D43 3.02336 0.00002 0.00000 0.00174 0.00174 3.02511 D44 2.73540 -0.00001 0.00000 0.00267 0.00267 2.73807 D45 -0.79333 -0.00002 0.00000 0.00009 0.00009 -0.79324 D46 1.01047 0.00000 0.00000 0.00146 0.00146 1.01193 D47 -0.59940 -0.00001 0.00000 -0.00074 -0.00074 -0.60013 D48 2.71107 0.00000 0.00000 -0.00016 -0.00016 2.71091 D49 2.94722 0.00003 0.00000 0.00218 0.00218 2.94940 D50 -0.02550 0.00003 0.00000 0.00276 0.00276 -0.02274 D51 1.19610 0.00001 0.00000 0.00071 0.00071 1.19681 D52 -1.77662 0.00001 0.00000 0.00128 0.00128 -1.77534 D53 -0.87173 -0.00003 0.00000 0.00034 0.00034 -0.87139 D54 1.07074 0.00000 0.00000 0.00073 0.00073 1.07148 D55 -2.98114 0.00001 0.00000 0.00094 0.00094 -2.98020 D56 -2.97967 -0.00001 0.00000 0.00065 0.00065 -2.97902 D57 -1.03720 0.00003 0.00000 0.00104 0.00104 -1.03615 D58 1.19410 0.00003 0.00000 0.00125 0.00125 1.19536 D59 1.18800 -0.00005 0.00000 0.00012 0.00012 1.18812 D60 3.13047 -0.00001 0.00000 0.00051 0.00051 3.13098 D61 -0.92141 -0.00001 0.00000 0.00072 0.00072 -0.92069 D62 -1.20637 -0.00001 0.00000 0.00130 0.00130 -1.20507 D63 3.12851 0.00000 0.00000 0.00041 0.00041 3.12892 D64 0.45467 0.00003 0.00000 0.00309 0.00309 0.45776 D65 1.93837 -0.00002 0.00000 0.00103 0.00103 1.93940 D66 -0.00993 -0.00001 0.00000 0.00014 0.00014 -0.00979 D67 -2.68377 0.00002 0.00000 0.00283 0.00283 -2.68095 D68 0.01619 0.00001 0.00000 -0.00059 -0.00059 0.01560 D69 -3.12292 0.00000 0.00000 -0.00080 -0.00080 -3.12372 D70 0.00111 0.00002 0.00000 -0.00106 -0.00106 0.00005 D71 -1.85178 -0.00001 0.00000 -0.00074 -0.00074 -1.85252 D72 1.79420 0.00001 0.00000 -0.00258 -0.00258 1.79161 D73 1.85285 0.00004 0.00000 0.00002 0.00003 1.85288 D74 -0.00004 0.00002 0.00000 0.00034 0.00034 0.00030 D75 -2.63725 0.00003 0.00000 -0.00150 -0.00150 -2.63875 D76 -1.78970 0.00000 0.00000 -0.00302 -0.00302 -1.79272 D77 2.64060 -0.00003 0.00000 -0.00271 -0.00271 2.63789 D78 0.00338 -0.00002 0.00000 -0.00455 -0.00455 -0.00116 D79 1.20438 0.00000 0.00000 -0.00025 -0.00025 1.20413 D80 -1.93951 -0.00002 0.00000 -0.00009 -0.00009 -1.93960 D81 -3.12930 0.00001 0.00000 -0.00088 -0.00088 -3.13018 D82 0.01000 -0.00001 0.00000 -0.00072 -0.00072 0.00928 D83 -0.45868 0.00002 0.00000 0.00102 0.00102 -0.45766 D84 2.68062 0.00000 0.00000 0.00118 0.00118 2.68180 D85 -0.01621 0.00000 0.00000 0.00080 0.00080 -0.01541 D86 3.12357 -0.00001 0.00000 0.00093 0.00093 3.12450 Item Value Threshold Converged? Maximum Force 0.000292 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.005610 0.001800 NO RMS Displacement 0.001302 0.001200 NO Predicted change in Energy=-1.015810D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.320131 -0.699702 -0.663847 2 6 0 -1.386299 -1.356086 0.136718 3 6 0 -0.984822 -0.760874 1.442047 4 6 0 -0.985459 0.761094 1.441481 5 6 0 -1.386396 1.354817 0.135340 6 6 0 -2.320461 0.696969 -0.664600 7 1 0 -2.926183 -1.256728 -1.392730 8 1 0 -1.226066 -2.441695 0.033501 9 1 0 -1.713323 -1.130357 2.217273 10 1 0 -1.715117 1.130623 2.215570 11 1 0 -1.227748 2.440704 0.031960 12 1 0 -2.926895 1.252855 -1.394085 13 1 0 0.024138 1.146523 1.750573 14 1 0 0.025411 -1.145193 1.750463 15 6 0 1.409405 1.140667 -0.229759 16 6 0 0.278929 0.705148 -1.094078 17 6 0 0.279742 -0.704937 -1.093853 18 6 0 1.410342 -1.139044 -0.229148 19 1 0 -0.077271 1.346438 -1.903766 20 1 0 -0.076579 -1.347113 -1.902739 21 8 0 1.868670 2.219969 0.107825 22 8 0 1.870084 -2.217721 0.109781 23 8 0 2.060897 0.001249 0.284376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394198 0.000000 3 C 2.494310 1.489747 0.000000 4 C 2.889236 2.519034 1.521968 0.000000 5 C 2.394078 2.710903 2.518907 1.489719 0.000000 6 C 1.396671 2.393701 2.889152 2.494378 1.394685 7 H 1.099475 2.172631 3.471414 3.983813 3.395012 8 H 2.172053 1.102214 2.206210 3.506873 3.801261 9 H 2.975657 2.118161 1.126147 2.170075 3.258438 10 H 3.465137 3.257832 2.170122 1.126129 2.117941 11 H 3.396999 3.801542 3.506773 2.206024 1.102273 12 H 2.171149 3.394608 3.983767 3.471519 2.173172 13 H 3.838433 3.294982 2.179759 1.124001 2.154523 14 H 3.395428 2.154431 1.124008 2.179738 3.294218 15 C 4.181487 3.766171 3.484698 2.944910 2.827660 16 C 2.985602 2.921734 3.190332 2.833879 2.169527 17 C 2.635199 2.171173 2.834263 3.190282 2.920534 18 C 3.781325 2.828810 2.944948 3.484449 3.764829 19 H 3.279407 3.630532 4.056954 3.515411 2.423187 20 H 2.643392 2.423806 3.515136 4.056404 3.629024 21 O 5.163915 4.835683 4.336818 3.471744 3.368189 22 O 4.523360 3.368556 3.470998 4.335999 4.834081 23 O 4.536945 3.707738 3.346258 3.346123 3.706506 6 7 8 9 10 6 C 0.000000 7 H 2.171175 0.000000 8 H 3.396507 2.515686 0.000000 9 H 3.465967 3.810396 2.593431 0.000000 10 H 2.974874 4.492878 4.214505 2.260982 0.000000 11 H 2.172517 4.311082 4.882400 4.214718 2.592680 12 H 1.099509 2.509583 4.310513 4.493814 3.809587 13 H 3.395924 4.935621 4.169731 2.901855 1.800412 14 H 3.837865 4.313237 2.488990 1.800369 2.902603 15 C 3.781251 5.088942 4.455148 4.571318 3.967666 16 C 2.634644 3.769734 3.665934 4.278224 3.887290 17 C 2.985072 3.266765 2.560218 3.888039 4.277970 18 C 4.180843 4.491460 2.952378 3.967661 4.571272 19 H 2.643718 3.892805 4.407118 5.078793 4.438248 20 H 3.278150 2.896295 2.503689 4.438515 5.077840 21 O 4.523825 6.109804 5.595894 5.339020 4.297999 22 O 5.162921 5.117150 3.105178 4.297056 5.338485 23 O 4.536616 5.409820 4.103053 4.388777 4.388995 11 12 13 14 15 11 H 0.000000 12 H 2.516286 0.000000 13 H 2.489126 4.313789 0.000000 14 H 4.169211 4.935072 2.291716 0.000000 15 C 2.951808 4.491296 2.416757 3.325940 0.000000 16 C 2.559334 3.266083 2.889943 3.402859 1.488187 17 C 3.665384 3.769033 3.403527 2.889403 2.330033 18 C 4.454468 5.088210 3.326360 2.415975 2.279711 19 H 2.503608 2.896358 3.661208 4.424044 2.248299 20 H 4.406337 3.891383 4.424370 3.660200 3.346052 21 O 3.105202 5.117469 2.693178 4.173749 1.220565 22 O 5.594956 6.108806 4.173470 2.691649 3.406799 23 O 4.102418 5.409419 2.758582 2.758069 1.409628 16 17 18 19 20 16 C 0.000000 17 C 1.410085 0.000000 18 C 2.330073 1.488092 0.000000 19 H 1.092577 2.234179 3.345886 0.000000 20 H 2.234299 1.092543 2.248362 2.693551 0.000000 21 O 2.503304 3.538898 3.406843 2.931935 4.533259 22 O 3.538957 2.503285 1.220566 4.533188 2.932182 23 O 2.360301 2.360238 1.409679 3.342044 3.342208 21 22 23 21 O 0.000000 22 O 4.437690 0.000000 23 O 2.234019 2.233992 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.306914 -0.697264 -0.663400 2 6 0 -1.371583 -1.354957 0.134337 3 6 0 -0.966045 -0.760795 1.438889 4 6 0 -0.965208 0.761172 1.439092 5 6 0 -1.369057 1.355945 0.134326 6 6 0 -2.305893 0.699406 -0.663447 7 1 0 -2.915449 -1.253334 -1.390941 8 1 0 -1.212679 -2.440668 0.030145 9 1 0 -1.692830 -1.129966 2.215872 10 1 0 -1.692438 1.131015 2.215313 11 1 0 -1.209633 2.441730 0.031070 12 1 0 -2.913734 1.256249 -1.391030 13 1 0 0.045583 1.145468 1.745680 14 1 0 0.044636 -1.146248 1.744411 15 6 0 1.425550 1.139276 -0.238348 16 6 0 0.292348 0.705288 -1.099864 17 6 0 0.291796 -0.704797 -1.100352 18 6 0 1.424280 -1.140435 -0.238890 19 1 0 -0.065392 1.347333 -1.908274 20 1 0 -0.067307 -1.346218 -1.908607 21 8 0 1.886760 2.217961 0.098552 22 8 0 1.883880 -2.219728 0.098266 23 8 0 2.077308 -0.001033 0.273470 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200091 0.8810500 0.6755465 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5731812385 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\Regioselectivity\Exo\guess3 frozen\distance2\KK_exo_distance2_frozen2_DER.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000284 0.000051 0.000048 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.504195231711E-01 A.U. after 12 cycles NFock= 11 Conv=0.88D-08 -V/T= 0.9989 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 -0.000094061 0.000025013 -0.000083335 2 6 0.000179535 -0.000057352 0.000068257 3 6 0.000006055 -0.000088577 0.000011332 4 6 0.000005029 0.000046010 -0.000002510 5 6 -0.000204428 -0.000081088 -0.000185048 6 6 0.000142956 0.000223755 0.000113421 7 1 -0.000028955 0.000014908 -0.000017192 8 1 -0.000017280 -0.000028795 0.000039339 9 1 -0.000016593 -0.000018429 0.000000820 10 1 -0.000015100 0.000011867 0.000027819 11 1 -0.000011952 -0.000019318 -0.000008412 12 1 0.000006052 -0.000009544 0.000023195 13 1 0.000014048 0.000010933 -0.000008327 14 1 0.000012772 -0.000014875 0.000004393 15 6 0.000066668 0.000039433 0.000017174 16 6 -0.000022541 0.000022072 -0.000006578 17 6 -0.000040993 -0.000050403 0.000019913 18 6 0.000020454 -0.000027634 0.000039497 19 1 0.000006316 0.000024208 -0.000006987 20 1 0.000016417 -0.000016779 -0.000006275 21 8 -0.000021835 -0.000065692 -0.000018372 22 8 -0.000001051 0.000053359 -0.000041031 23 8 -0.000001514 0.000006928 0.000018908 ------------------------------------------------------------------- Cartesian Forces: Max 0.000223755 RMS 0.000062158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000225223 RMS 0.000030506 Search for a saddle point. Step number 28 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 7 8 10 11 12 13 14 15 16 17 18 21 23 24 25 26 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07565 0.00018 0.00460 0.00797 0.00875 Eigenvalues --- 0.01581 0.01827 0.02015 0.02106 0.02305 Eigenvalues --- 0.02728 0.03000 0.03319 0.03700 0.03967 Eigenvalues --- 0.04142 0.04639 0.04974 0.05398 0.05445 Eigenvalues --- 0.06669 0.07005 0.07280 0.07487 0.08259 Eigenvalues --- 0.08678 0.08725 0.09365 0.09726 0.10471 Eigenvalues --- 0.11875 0.12908 0.13054 0.14841 0.15263 Eigenvalues --- 0.15761 0.20184 0.22481 0.24996 0.25075 Eigenvalues --- 0.27952 0.29799 0.31175 0.31193 0.31197 Eigenvalues --- 0.31262 0.31627 0.32389 0.33342 0.33384 Eigenvalues --- 0.33822 0.33915 0.33927 0.33981 0.34437 Eigenvalues --- 0.35282 0.38576 0.43379 0.47853 0.52521 Eigenvalues --- 0.64413 0.94933 0.99421 Eigenvectors required to have negative eigenvalues: R15 R6 R20 D77 D75 1 0.56836 0.55331 -0.15876 0.15136 -0.14298 D64 D67 D84 R13 D1 1 -0.13199 -0.12506 0.11710 -0.11395 -0.11390 RFO step: Lambda0=6.258805973D-12 Lambda=-1.35889393D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00693571 RMS(Int)= 0.00001788 Iteration 2 RMS(Cart)= 0.00002371 RMS(Int)= 0.00000504 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000504 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63465 0.00018 0.00000 0.00133 0.00133 2.63598 R2 2.63933 0.00008 0.00000 0.00028 0.00028 2.63961 R3 2.07771 0.00002 0.00000 0.00015 0.00015 2.07786 R4 2.81521 -0.00003 0.00000 -0.00003 -0.00003 2.81519 R5 2.08288 0.00002 0.00000 0.00017 0.00017 2.08306 R6 4.10292 -0.00001 0.00000 0.00158 0.00158 4.10450 R7 2.87610 0.00009 0.00000 0.00052 0.00052 2.87662 R8 2.12811 0.00002 0.00000 0.00011 0.00011 2.12822 R9 2.12407 0.00002 0.00000 0.00021 0.00021 2.12428 R10 2.81516 0.00005 0.00000 0.00063 0.00063 2.81579 R11 2.12808 0.00003 0.00000 0.00039 0.00039 2.12846 R12 2.12405 0.00001 0.00000 0.00005 0.00005 2.12411 R13 2.63557 -0.00023 0.00000 -0.00225 -0.00225 2.63332 R14 2.08299 -0.00002 0.00000 -0.00024 -0.00024 2.08275 R15 4.09981 0.00002 0.00000 -0.00033 -0.00034 4.09948 R16 2.07777 -0.00002 0.00000 -0.00029 -0.00029 2.07748 R17 2.81227 0.00003 0.00000 0.00051 0.00051 2.81278 R18 2.30653 -0.00007 0.00000 -0.00016 -0.00016 2.30637 R19 2.66381 -0.00001 0.00000 -0.00011 -0.00010 2.66371 R20 2.66468 0.00005 0.00000 0.00015 0.00015 2.66482 R21 2.06467 0.00002 0.00000 0.00018 0.00018 2.06485 R22 2.81209 0.00001 0.00000 -0.00011 -0.00011 2.81198 R23 2.06461 0.00001 0.00000 -0.00006 -0.00006 2.06455 R24 2.30653 -0.00006 0.00000 -0.00018 -0.00018 2.30636 R25 2.66391 0.00000 0.00000 -0.00006 -0.00006 2.66385 A1 2.06152 -0.00002 0.00000 0.00021 0.00021 2.06173 A2 2.10755 0.00004 0.00000 0.00069 0.00069 2.10824 A3 2.10150 -0.00002 0.00000 -0.00078 -0.00078 2.10072 A4 2.08925 -0.00002 0.00000 0.00059 0.00059 2.08983 A5 2.10285 0.00004 0.00000 0.00072 0.00072 2.10357 A6 1.61814 -0.00002 0.00000 -0.00172 -0.00172 1.61642 A7 2.02239 -0.00002 0.00000 -0.00100 -0.00100 2.02138 A8 1.74162 0.00002 0.00000 0.00022 0.00022 1.74184 A9 1.70193 0.00001 0.00000 0.00083 0.00083 1.70277 A10 1.98133 -0.00003 0.00000 -0.00016 -0.00017 1.98116 A11 1.87313 0.00001 0.00000 0.00016 0.00016 1.87329 A12 1.92413 0.00000 0.00000 -0.00014 -0.00014 1.92399 A13 1.90507 0.00001 0.00000 -0.00002 -0.00001 1.90506 A14 1.92026 0.00003 0.00000 0.00019 0.00019 1.92045 A15 1.85495 -0.00001 0.00000 -0.00002 -0.00003 1.85493 A16 1.98121 0.00003 0.00000 -0.00011 -0.00013 1.98108 A17 1.90515 0.00000 0.00000 -0.00034 -0.00033 1.90481 A18 1.92030 -0.00001 0.00000 0.00004 0.00004 1.92034 A19 1.87289 -0.00001 0.00000 -0.00028 -0.00028 1.87261 A20 1.92430 -0.00001 0.00000 0.00033 0.00034 1.92463 A21 1.85505 0.00000 0.00000 0.00038 0.00038 1.85542 A22 2.08880 0.00002 0.00000 -0.00069 -0.00069 2.08810 A23 2.02207 0.00000 0.00000 0.00046 0.00046 2.02254 A24 1.74255 -0.00003 0.00000 -0.00026 -0.00026 1.74229 A25 2.10281 -0.00002 0.00000 -0.00059 -0.00058 2.10223 A26 1.61863 0.00003 0.00000 0.00234 0.00233 1.62096 A27 1.70255 0.00001 0.00000 -0.00010 -0.00009 1.70246 A28 2.06146 0.00003 0.00000 -0.00012 -0.00012 2.06134 A29 2.10141 -0.00001 0.00000 -0.00013 -0.00013 2.10128 A30 2.10768 -0.00002 0.00000 0.00038 0.00038 2.10806 A31 2.35356 0.00000 0.00000 -0.00007 -0.00007 2.35349 A32 1.90325 0.00002 0.00000 0.00026 0.00026 1.90351 A33 2.02637 -0.00001 0.00000 -0.00019 -0.00019 2.02618 A34 1.73791 0.00003 0.00000 0.00296 0.00297 1.74088 A35 1.87528 0.00000 0.00000 0.00110 0.00108 1.87636 A36 1.56473 -0.00002 0.00000 -0.00139 -0.00138 1.56335 A37 1.86724 -0.00002 0.00000 -0.00047 -0.00047 1.86677 A38 2.10168 0.00000 0.00000 -0.00117 -0.00117 2.10050 A39 2.19846 0.00002 0.00000 0.00042 0.00042 2.19889 A40 1.87502 0.00000 0.00000 -0.00122 -0.00124 1.87378 A41 1.73774 0.00000 0.00000 -0.00325 -0.00324 1.73449 A42 1.56388 0.00001 0.00000 0.00211 0.00212 1.56600 A43 1.86738 0.00000 0.00000 0.00025 0.00025 1.86763 A44 2.19873 0.00000 0.00000 0.00041 0.00042 2.19915 A45 2.10196 0.00000 0.00000 0.00031 0.00031 2.10227 A46 2.35370 0.00000 0.00000 -0.00011 -0.00011 2.35359 A47 1.90322 0.00001 0.00000 0.00007 0.00007 1.90328 A48 2.02627 -0.00001 0.00000 0.00004 0.00004 2.02631 A49 1.88356 0.00000 0.00000 -0.00012 -0.00012 1.88344 D1 0.59942 0.00001 0.00000 -0.00099 -0.00100 0.59842 D2 -2.94780 -0.00001 0.00000 -0.00037 -0.00037 -2.94818 D3 -1.19623 0.00000 0.00000 -0.00034 -0.00033 -1.19656 D4 -2.71146 0.00001 0.00000 -0.00029 -0.00030 -2.71175 D5 0.02450 -0.00001 0.00000 0.00033 0.00033 0.02483 D6 1.77608 0.00000 0.00000 0.00036 0.00037 1.77645 D7 0.00024 0.00000 0.00000 -0.00163 -0.00163 -0.00139 D8 2.97301 0.00000 0.00000 -0.00075 -0.00075 2.97226 D9 -2.97268 -0.00001 0.00000 -0.00248 -0.00248 -2.97516 D10 0.00009 0.00000 0.00000 -0.00160 -0.00160 -0.00150 D11 -0.57335 0.00002 0.00000 0.00725 0.00725 -0.56610 D12 1.53329 0.00001 0.00000 0.00724 0.00724 1.54053 D13 -2.73678 0.00001 0.00000 0.00723 0.00723 -2.72955 D14 2.95581 0.00002 0.00000 0.00629 0.00629 2.96210 D15 -1.22073 0.00002 0.00000 0.00628 0.00628 -1.21445 D16 0.79238 0.00001 0.00000 0.00627 0.00627 0.79865 D17 1.15176 0.00000 0.00000 0.00551 0.00550 1.15726 D18 -3.02478 -0.00001 0.00000 0.00550 0.00550 -3.01929 D19 -1.01167 -0.00001 0.00000 0.00549 0.00548 -1.00618 D20 1.03632 -0.00003 0.00000 0.00834 0.00834 1.04466 D21 2.97919 -0.00003 0.00000 0.00694 0.00694 2.98613 D22 -1.19507 -0.00003 0.00000 0.00735 0.00735 -1.18772 D23 -1.07151 -0.00001 0.00000 0.00810 0.00810 -1.06341 D24 0.87136 -0.00001 0.00000 0.00669 0.00669 0.87805 D25 2.98028 -0.00001 0.00000 0.00711 0.00711 2.98739 D26 -3.13095 0.00000 0.00000 0.00887 0.00887 -3.12208 D27 -1.18808 0.00000 0.00000 0.00746 0.00746 -1.18062 D28 0.92084 0.00000 0.00000 0.00788 0.00788 0.92872 D29 -0.00080 0.00001 0.00000 -0.00943 -0.00943 -0.01024 D30 2.08742 0.00001 0.00000 -0.01010 -0.01010 2.07731 D31 -2.16648 0.00001 0.00000 -0.00982 -0.00982 -2.17630 D32 -2.08936 0.00002 0.00000 -0.00952 -0.00952 -2.09887 D33 -0.00114 0.00002 0.00000 -0.01019 -0.01019 -0.01132 D34 2.02815 0.00002 0.00000 -0.00991 -0.00990 2.01825 D35 2.16472 0.00000 0.00000 -0.00959 -0.00959 2.15513 D36 -2.03024 0.00000 0.00000 -0.01026 -0.01026 -2.04050 D37 -0.00096 0.00000 0.00000 -0.00998 -0.00997 -0.01093 D38 0.57456 0.00002 0.00000 0.00768 0.00768 0.58224 D39 -2.95675 0.00001 0.00000 0.00538 0.00538 -2.95137 D40 -1.15158 0.00000 0.00000 0.00526 0.00527 -1.14631 D41 -1.53194 0.00001 0.00000 0.00838 0.00837 -1.52357 D42 1.21994 0.00000 0.00000 0.00607 0.00607 1.22601 D43 3.02511 -0.00001 0.00000 0.00595 0.00596 3.03107 D44 2.73807 0.00002 0.00000 0.00791 0.00791 2.74597 D45 -0.79324 0.00001 0.00000 0.00561 0.00561 -0.78763 D46 1.01193 0.00000 0.00000 0.00549 0.00549 1.01743 D47 -0.60013 0.00000 0.00000 -0.00157 -0.00156 -0.60170 D48 2.71091 0.00000 0.00000 -0.00240 -0.00240 2.70851 D49 2.94940 0.00001 0.00000 0.00061 0.00061 2.95001 D50 -0.02274 0.00000 0.00000 -0.00022 -0.00022 -0.02296 D51 1.19681 -0.00001 0.00000 -0.00060 -0.00060 1.19621 D52 -1.77534 -0.00002 0.00000 -0.00143 -0.00144 -1.77677 D53 -0.87139 0.00001 0.00000 0.00744 0.00743 -0.86396 D54 1.07148 0.00000 0.00000 0.00845 0.00846 1.07993 D55 -2.98020 0.00001 0.00000 0.00862 0.00862 -2.97158 D56 -2.97902 -0.00001 0.00000 0.00765 0.00765 -2.97137 D57 -1.03615 -0.00002 0.00000 0.00867 0.00867 -1.02748 D58 1.19536 -0.00001 0.00000 0.00884 0.00884 1.20419 D59 1.18812 0.00001 0.00000 0.00783 0.00783 1.19594 D60 3.13098 0.00000 0.00000 0.00885 0.00885 3.13983 D61 -0.92069 0.00001 0.00000 0.00901 0.00901 -0.91168 D62 -1.20507 0.00001 0.00000 0.00476 0.00475 -1.20032 D63 3.12892 0.00000 0.00000 0.00254 0.00254 3.13146 D64 0.45776 0.00000 0.00000 0.00465 0.00465 0.46241 D65 1.93940 0.00001 0.00000 0.00443 0.00441 1.94382 D66 -0.00979 0.00000 0.00000 0.00220 0.00220 -0.00759 D67 -2.68095 0.00000 0.00000 0.00431 0.00431 -2.67664 D68 0.01560 0.00001 0.00000 -0.00055 -0.00055 0.01505 D69 -3.12372 0.00001 0.00000 -0.00081 -0.00082 -3.12454 D70 0.00005 -0.00003 0.00000 -0.01050 -0.01050 -0.01044 D71 -1.85252 -0.00003 0.00000 -0.00644 -0.00644 -1.85897 D72 1.79161 -0.00001 0.00000 -0.00848 -0.00849 1.78313 D73 1.85288 0.00000 0.00000 -0.00691 -0.00691 1.84597 D74 0.00030 0.00000 0.00000 -0.00286 -0.00286 -0.00256 D75 -2.63875 0.00001 0.00000 -0.00489 -0.00490 -2.64365 D76 -1.79272 -0.00001 0.00000 -0.00975 -0.00975 -1.80247 D77 2.63789 -0.00001 0.00000 -0.00570 -0.00569 2.63220 D78 -0.00116 0.00000 0.00000 -0.00773 -0.00773 -0.00890 D79 1.20413 0.00002 0.00000 0.00686 0.00688 1.21100 D80 -1.93960 0.00000 0.00000 0.00516 0.00518 -1.93442 D81 -3.13018 0.00002 0.00000 0.00433 0.00432 -3.12585 D82 0.00928 0.00001 0.00000 0.00263 0.00262 0.01191 D83 -0.45766 0.00000 0.00000 0.00627 0.00627 -0.45139 D84 2.68180 -0.00001 0.00000 0.00457 0.00457 2.68637 D85 -0.01541 -0.00001 0.00000 -0.00124 -0.00123 -0.01664 D86 3.12450 -0.00002 0.00000 -0.00258 -0.00257 3.12192 Item Value Threshold Converged? Maximum Force 0.000225 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.029165 0.001800 NO RMS Displacement 0.006936 0.001200 NO Predicted change in Energy=-6.769239D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.319475 -0.701271 -0.661831 2 6 0 -1.383718 -1.355115 0.139793 3 6 0 -0.979888 -0.756273 1.442716 4 6 0 -0.990360 0.765934 1.440693 5 6 0 -1.389101 1.355801 0.131754 6 6 0 -2.321288 0.695539 -0.666313 7 1 0 -2.926659 -1.260182 -1.388447 8 1 0 -1.222308 -2.440959 0.039959 9 1 0 -1.702279 -1.129692 2.221849 10 1 0 -1.726750 1.131158 2.210738 11 1 0 -1.232325 2.441560 0.025594 12 1 0 -2.928511 1.248631 -1.397036 13 1 0 0.015150 1.158226 1.754537 14 1 0 0.034336 -1.133998 1.746555 15 6 0 1.410937 1.134675 -0.222623 16 6 0 0.280724 0.706025 -1.091174 17 6 0 0.278607 -0.704124 -1.097344 18 6 0 1.409110 -1.144829 -0.235958 19 1 0 -0.070333 1.352150 -1.899392 20 1 0 -0.081459 -1.342235 -1.907747 21 8 0 1.870809 2.211188 0.122637 22 8 0 1.868919 -2.226044 0.094348 23 8 0 2.060732 -0.008559 0.284996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394903 0.000000 3 C 2.495324 1.489732 0.000000 4 C 2.887879 2.519111 1.522244 0.000000 5 C 2.393098 2.710933 2.519312 1.490054 0.000000 6 C 1.396819 2.394583 2.890522 2.493150 1.393495 7 H 1.099556 2.173752 3.472654 3.982265 3.393886 8 H 2.173200 1.102306 2.205599 3.507139 3.801531 9 H 2.979947 2.118314 1.126205 2.170353 3.262553 10 H 3.458435 3.253927 2.170266 1.126334 2.118171 11 H 3.395856 3.801408 3.506864 2.206530 1.102144 12 H 2.171075 3.395250 3.985093 3.470178 2.172203 13 H 3.840188 3.298653 2.180055 1.124029 2.155083 14 H 3.395291 2.154404 1.124119 2.180205 3.291330 15 C 4.180859 3.760386 3.473483 2.944286 2.831024 16 C 2.987617 2.921291 3.185601 2.833653 2.169349 17 C 2.634333 2.172009 2.835213 3.195775 2.921510 18 C 3.778950 2.825827 2.945545 3.495659 3.770723 19 H 3.287361 3.634906 4.054927 3.513726 2.421718 20 H 2.640427 2.426615 3.517972 4.059867 3.626139 21 O 5.162973 4.828122 4.321447 3.465879 3.370280 22 O 4.520994 3.367526 3.477646 4.352017 4.842076 23 O 4.534595 3.701153 3.338377 3.353303 3.712992 6 7 8 9 10 6 C 0.000000 7 H 2.170898 0.000000 8 H 3.397676 2.517815 0.000000 9 H 3.472192 3.814494 2.590451 0.000000 10 H 2.969959 4.484687 4.210317 2.261010 0.000000 11 H 2.170982 4.309660 4.882551 4.218795 2.595470 12 H 1.099357 2.508828 4.311514 4.500710 3.804480 13 H 3.396106 4.937741 4.174352 2.898709 1.800852 14 H 3.836418 4.314122 2.489935 1.800487 2.906513 15 C 3.784073 5.090111 4.448381 4.560145 3.970685 16 C 2.636491 3.773811 3.666343 4.275310 3.887584 17 C 2.984007 3.266140 2.561797 3.888709 4.281719 18 C 4.181870 4.487810 2.946260 3.965071 4.582582 19 H 2.649231 3.904350 4.413141 5.080100 4.436860 20 H 3.272693 2.893366 2.510436 4.441372 5.078048 21 O 4.526954 6.111423 5.587189 5.323075 4.297564 22 O 5.164503 5.111667 3.099166 4.299035 5.355254 23 O 4.539036 5.407499 4.093284 4.378195 4.399143 11 12 13 14 15 11 H 0.000000 12 H 2.514757 0.000000 13 H 2.488450 4.313436 0.000000 14 H 4.165423 4.933310 2.292318 0.000000 15 C 2.959121 4.497004 2.420318 3.304477 0.000000 16 C 2.559017 3.269122 2.893628 3.391031 1.488457 17 C 3.665955 3.766785 3.416282 2.886559 2.329912 18 C 4.461813 5.088390 3.348023 2.412568 2.279544 19 H 2.498522 2.903836 3.660070 4.414161 2.247891 20 H 4.402204 3.883184 4.435534 3.662061 3.346935 21 O 3.113186 5.125368 2.686131 4.147290 1.220478 22 O 5.604370 6.108430 4.200710 2.699639 3.406560 23 O 4.112736 5.413160 2.775850 2.740265 1.409572 16 17 18 19 20 16 C 0.000000 17 C 1.410163 0.000000 18 C 2.330302 1.488034 0.000000 19 H 1.092674 2.234570 3.345246 0.000000 20 H 2.234577 1.092514 2.248476 2.694421 0.000000 21 O 2.503442 3.538715 3.406553 2.931651 4.534383 22 O 3.539046 2.503091 1.220472 4.532016 2.931463 23 O 2.360699 2.360221 1.409650 3.341335 3.343022 21 22 23 21 O 0.000000 22 O 4.437322 0.000000 23 O 2.233765 2.233915 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.301228 -0.718365 -0.656037 2 6 0 -1.359315 -1.360645 0.147724 3 6 0 -0.955823 -0.750030 1.445277 4 6 0 -0.975798 0.772029 1.432457 5 6 0 -1.381635 1.350059 0.120421 6 6 0 -2.311768 0.678340 -0.670447 7 1 0 -2.906811 -1.286207 -1.377042 8 1 0 -1.191395 -2.446148 0.055185 9 1 0 -1.673830 -1.122373 2.228964 10 1 0 -1.712436 1.138144 2.201841 11 1 0 -1.231915 2.435988 0.006126 12 1 0 -2.924340 1.222420 -1.403468 13 1 0 0.028062 1.172796 1.740827 14 1 0 0.061529 -1.119263 1.749096 15 6 0 1.418793 1.143836 -0.239821 16 6 0 0.289008 0.701983 -1.102292 17 6 0 0.295673 -0.708159 -1.098428 18 6 0 1.431154 -1.135672 -0.236941 19 1 0 -0.068187 1.340135 -1.914148 20 1 0 -0.062522 -1.354258 -1.903312 21 8 0 1.872839 2.225623 0.096550 22 8 0 1.898563 -2.211624 0.099822 23 8 0 2.077034 0.008314 0.274185 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200604 0.8808958 0.6754794 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5602645358 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\Regioselectivity\Exo\guess3 frozen\distance2\KK_exo_distance2_frozen2_DER.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.002830 0.000025 -0.003010 Ang= 0.47 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.504140320541E-01 A.U. after 13 cycles NFock= 12 Conv=0.43D-08 -V/T= 0.9989 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 0.000317929 -0.000455315 0.000376025 2 6 -0.000432657 0.000316820 -0.000478625 3 6 -0.000057693 0.000128159 -0.000047030 4 6 0.000036531 -0.000025182 -0.000031027 5 6 0.000549508 0.000441383 0.000844493 6 6 -0.000488813 -0.000585565 -0.000483263 7 1 0.000099816 -0.000041571 0.000048108 8 1 -0.000067485 0.000062912 -0.000085578 9 1 0.000019746 0.000016304 -0.000034369 10 1 0.000093582 0.000001928 -0.000069965 11 1 0.000093436 0.000093825 0.000067705 12 1 -0.000061982 0.000024492 -0.000103426 13 1 -0.000038655 -0.000016792 -0.000068191 14 1 -0.000065529 0.000027839 0.000023427 15 6 -0.000114452 -0.000061457 -0.000027835 16 6 0.000181525 -0.000110934 -0.000080509 17 6 -0.000067058 0.000155546 0.000125682 18 6 0.000014510 0.000099681 -0.000109020 19 1 -0.000080159 -0.000049436 0.000046481 20 1 0.000016580 -0.000004303 0.000012782 21 8 0.000060085 0.000125643 0.000000546 22 8 0.000022072 -0.000138904 0.000074020 23 8 -0.000030835 -0.000005072 -0.000000433 ------------------------------------------------------------------- Cartesian Forces: Max 0.000844493 RMS 0.000218835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000914431 RMS 0.000109204 Search for a saddle point. Step number 29 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 7 8 10 11 12 13 14 15 16 17 18 21 23 24 25 26 27 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07554 0.00108 0.00430 0.00776 0.00847 Eigenvalues --- 0.01554 0.01835 0.02018 0.02068 0.02321 Eigenvalues --- 0.02719 0.03019 0.03314 0.03701 0.03959 Eigenvalues --- 0.04128 0.04602 0.04978 0.05371 0.05448 Eigenvalues --- 0.06601 0.07001 0.07289 0.07489 0.08264 Eigenvalues --- 0.08673 0.08736 0.09369 0.09727 0.10468 Eigenvalues --- 0.11870 0.12897 0.13045 0.14854 0.15221 Eigenvalues --- 0.15764 0.20195 0.22490 0.24996 0.25073 Eigenvalues --- 0.27969 0.29801 0.31175 0.31193 0.31197 Eigenvalues --- 0.31264 0.31628 0.32388 0.33348 0.33384 Eigenvalues --- 0.33823 0.33916 0.33929 0.33987 0.34609 Eigenvalues --- 0.35390 0.38805 0.43379 0.47946 0.52654 Eigenvalues --- 0.64681 0.94936 0.99517 Eigenvectors required to have negative eigenvalues: R15 R6 R20 D77 D75 1 0.57181 0.55291 -0.15837 0.14834 -0.13938 D64 D67 R13 D84 D47 1 -0.12885 -0.12241 -0.11489 0.11422 0.11421 RFO step: Lambda0=1.294599976D-09 Lambda=-1.18041777D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00799179 RMS(Int)= 0.00002448 Iteration 2 RMS(Cart)= 0.00003200 RMS(Int)= 0.00000669 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000669 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63598 -0.00070 0.00000 -0.00055 -0.00054 2.63544 R2 2.63961 0.00000 0.00000 -0.00027 -0.00026 2.63934 R3 2.07786 -0.00007 0.00000 -0.00011 -0.00011 2.07776 R4 2.81519 0.00008 0.00000 0.00006 0.00006 2.81525 R5 2.08306 -0.00006 0.00000 -0.00009 -0.00009 2.08297 R6 4.10450 -0.00001 0.00000 -0.00369 -0.00369 4.10081 R7 2.87662 -0.00008 0.00000 -0.00033 -0.00033 2.87629 R8 2.12822 -0.00004 0.00000 -0.00005 -0.00005 2.12817 R9 2.12428 -0.00006 0.00000 -0.00018 -0.00018 2.12410 R10 2.81579 -0.00026 0.00000 -0.00047 -0.00047 2.81532 R11 2.12846 -0.00011 0.00000 -0.00027 -0.00027 2.12819 R12 2.12411 -0.00006 0.00000 0.00003 0.00003 2.12414 R13 2.63332 0.00091 0.00000 0.00126 0.00126 2.63459 R14 2.08275 0.00010 0.00000 0.00014 0.00014 2.08289 R15 4.09948 0.00000 0.00000 0.00262 0.00262 4.10210 R16 2.07748 0.00012 0.00000 0.00019 0.00019 2.07768 R17 2.81278 -0.00006 0.00000 -0.00061 -0.00061 2.81217 R18 2.30637 0.00013 0.00000 0.00011 0.00011 2.30648 R19 2.66371 0.00000 0.00000 0.00015 0.00015 2.66386 R20 2.66482 -0.00009 0.00000 -0.00002 -0.00002 2.66480 R21 2.06485 -0.00004 0.00000 -0.00022 -0.00022 2.06464 R22 2.81198 0.00001 0.00000 0.00030 0.00030 2.81228 R23 2.06455 -0.00001 0.00000 0.00014 0.00014 2.06469 R24 2.30636 0.00015 0.00000 0.00011 0.00011 2.30646 R25 2.66385 0.00000 0.00000 -0.00003 -0.00003 2.66382 A1 2.06173 0.00008 0.00000 -0.00024 -0.00025 2.06148 A2 2.10824 -0.00013 0.00000 -0.00043 -0.00043 2.10782 A3 2.10072 0.00006 0.00000 0.00059 0.00059 2.10131 A4 2.08983 0.00009 0.00000 -0.00105 -0.00105 2.08878 A5 2.10357 -0.00015 0.00000 -0.00057 -0.00057 2.10299 A6 1.61642 0.00012 0.00000 0.00230 0.00230 1.61871 A7 2.02138 0.00005 0.00000 0.00067 0.00067 2.02205 A8 1.74184 -0.00012 0.00000 0.00041 0.00041 1.74225 A9 1.70277 0.00000 0.00000 -0.00036 -0.00035 1.70241 A10 1.98116 0.00014 0.00000 0.00000 -0.00002 1.98114 A11 1.87329 -0.00006 0.00000 -0.00042 -0.00042 1.87288 A12 1.92399 -0.00001 0.00000 0.00031 0.00032 1.92431 A13 1.90506 -0.00001 0.00000 -0.00005 -0.00004 1.90502 A14 1.92045 -0.00009 0.00000 -0.00004 -0.00004 1.92042 A15 1.85493 0.00001 0.00000 0.00020 0.00019 1.85512 A16 1.98108 -0.00008 0.00000 0.00022 0.00020 1.98128 A17 1.90481 0.00001 0.00000 0.00028 0.00029 1.90510 A18 1.92034 0.00007 0.00000 -0.00013 -0.00013 1.92021 A19 1.87261 0.00003 0.00000 0.00054 0.00054 1.87316 A20 1.92463 -0.00001 0.00000 -0.00043 -0.00042 1.92421 A21 1.85542 -0.00001 0.00000 -0.00050 -0.00050 1.85492 A22 2.08810 -0.00008 0.00000 0.00117 0.00116 2.08927 A23 2.02254 -0.00001 0.00000 -0.00034 -0.00034 2.02220 A24 1.74229 0.00004 0.00000 -0.00038 -0.00038 1.74191 A25 2.10223 0.00011 0.00000 0.00039 0.00039 2.10261 A26 1.62096 -0.00010 0.00000 -0.00267 -0.00267 1.61829 A27 1.70246 0.00000 0.00000 0.00004 0.00005 1.70251 A28 2.06134 -0.00012 0.00000 0.00018 0.00018 2.06152 A29 2.10128 0.00002 0.00000 0.00015 0.00015 2.10143 A30 2.10806 0.00010 0.00000 -0.00043 -0.00043 2.10763 A31 2.35349 0.00000 0.00000 0.00013 0.00013 2.35362 A32 1.90351 -0.00003 0.00000 -0.00022 -0.00022 1.90329 A33 2.02618 0.00003 0.00000 0.00009 0.00010 2.02628 A34 1.74088 -0.00009 0.00000 -0.00335 -0.00334 1.73754 A35 1.87636 0.00000 0.00000 -0.00144 -0.00147 1.87489 A36 1.56335 0.00004 0.00000 0.00083 0.00084 1.56419 A37 1.86677 0.00007 0.00000 0.00053 0.00053 1.86731 A38 2.10050 -0.00001 0.00000 0.00137 0.00136 2.10187 A39 2.19889 -0.00004 0.00000 -0.00001 -0.00001 2.19888 A40 1.87378 0.00002 0.00000 0.00160 0.00157 1.87536 A41 1.73449 0.00006 0.00000 0.00369 0.00370 1.73819 A42 1.56600 -0.00007 0.00000 -0.00182 -0.00181 1.56420 A43 1.86763 -0.00003 0.00000 -0.00041 -0.00041 1.86722 A44 2.19915 0.00004 0.00000 -0.00052 -0.00052 2.19863 A45 2.10227 -0.00001 0.00000 -0.00061 -0.00061 2.10166 A46 2.35359 -0.00001 0.00000 0.00001 0.00002 2.35361 A47 1.90328 -0.00001 0.00000 0.00002 0.00002 1.90330 A48 2.02631 0.00001 0.00000 -0.00004 -0.00003 2.02627 A49 1.88344 0.00000 0.00000 0.00008 0.00008 1.88352 D1 0.59842 -0.00003 0.00000 0.00156 0.00156 0.59998 D2 -2.94818 -0.00003 0.00000 -0.00099 -0.00099 -2.94917 D3 -1.19656 0.00002 0.00000 -0.00011 -0.00010 -1.19666 D4 -2.71175 -0.00003 0.00000 0.00106 0.00106 -2.71070 D5 0.02483 -0.00003 0.00000 -0.00149 -0.00149 0.02334 D6 1.77645 0.00002 0.00000 -0.00061 -0.00060 1.77585 D7 -0.00139 0.00000 0.00000 0.00179 0.00179 0.00040 D8 2.97226 -0.00002 0.00000 0.00111 0.00110 2.97336 D9 -2.97516 0.00002 0.00000 0.00239 0.00239 -2.97277 D10 -0.00150 0.00001 0.00000 0.00170 0.00170 0.00020 D11 -0.56610 -0.00009 0.00000 -0.00905 -0.00905 -0.57515 D12 1.54053 -0.00006 0.00000 -0.00940 -0.00940 1.53114 D13 -2.72955 -0.00007 0.00000 -0.00924 -0.00923 -2.73878 D14 2.96210 -0.00005 0.00000 -0.00635 -0.00636 2.95574 D15 -1.21445 -0.00001 0.00000 -0.00671 -0.00671 -1.22116 D16 0.79865 -0.00003 0.00000 -0.00655 -0.00654 0.79211 D17 1.15726 0.00000 0.00000 -0.00635 -0.00636 1.15090 D18 -3.01929 0.00004 0.00000 -0.00671 -0.00671 -3.02600 D19 -1.00618 0.00002 0.00000 -0.00655 -0.00655 -1.01274 D20 1.04466 0.00012 0.00000 -0.00974 -0.00974 1.03492 D21 2.98613 0.00012 0.00000 -0.00823 -0.00823 2.97790 D22 -1.18772 0.00010 0.00000 -0.00885 -0.00885 -1.19657 D23 -1.06341 0.00001 0.00000 -0.00925 -0.00925 -1.07266 D24 0.87805 0.00001 0.00000 -0.00774 -0.00774 0.87032 D25 2.98739 -0.00001 0.00000 -0.00836 -0.00836 2.97903 D26 -3.12208 -0.00001 0.00000 -0.00995 -0.00995 -3.13203 D27 -1.18062 -0.00001 0.00000 -0.00844 -0.00844 -1.18905 D28 0.92872 -0.00003 0.00000 -0.00906 -0.00906 0.91966 D29 -0.01024 -0.00001 0.00000 0.01186 0.01186 0.00162 D30 2.07731 -0.00002 0.00000 0.01288 0.01288 2.09020 D31 -2.17630 0.00002 0.00000 0.01236 0.01237 -2.16394 D32 -2.09887 -0.00002 0.00000 0.01243 0.01243 -2.08644 D33 -0.01132 -0.00003 0.00000 0.01345 0.01345 0.00213 D34 2.01825 0.00000 0.00000 0.01293 0.01294 2.03118 D35 2.15513 0.00001 0.00000 0.01224 0.01224 2.16737 D36 -2.04050 0.00000 0.00000 0.01326 0.01326 -2.02724 D37 -0.01093 0.00004 0.00000 0.01275 0.01275 0.00181 D38 0.58224 -0.00011 0.00000 -0.00932 -0.00932 0.57292 D39 -2.95137 -0.00002 0.00000 -0.00600 -0.00600 -2.95737 D40 -1.14631 0.00000 0.00000 -0.00626 -0.00624 -1.15255 D41 -1.52357 -0.00010 0.00000 -0.01018 -0.01018 -1.53375 D42 1.22601 -0.00001 0.00000 -0.00686 -0.00686 1.21915 D43 3.03107 0.00001 0.00000 -0.00712 -0.00711 3.02396 D44 2.74597 -0.00009 0.00000 -0.00966 -0.00967 2.73631 D45 -0.78763 -0.00001 0.00000 -0.00635 -0.00635 -0.79398 D46 1.01743 0.00002 0.00000 -0.00660 -0.00659 1.01083 D47 -0.60170 0.00002 0.00000 0.00191 0.00191 -0.59979 D48 2.70851 0.00004 0.00000 0.00254 0.00255 2.71106 D49 2.95001 -0.00004 0.00000 -0.00141 -0.00141 2.94860 D50 -0.02296 -0.00002 0.00000 -0.00078 -0.00078 -0.02374 D51 1.19621 0.00000 0.00000 0.00010 0.00009 1.19629 D52 -1.77677 0.00002 0.00000 0.00073 0.00072 -1.77605 D53 -0.86396 -0.00006 0.00000 -0.00823 -0.00824 -0.87219 D54 1.07993 -0.00002 0.00000 -0.00945 -0.00945 1.07048 D55 -2.97158 -0.00005 0.00000 -0.00948 -0.00948 -2.98106 D56 -2.97137 0.00004 0.00000 -0.00876 -0.00876 -2.98013 D57 -1.02748 0.00008 0.00000 -0.00998 -0.00997 -1.03745 D58 1.20419 0.00005 0.00000 -0.01000 -0.01000 1.19420 D59 1.19594 -0.00006 0.00000 -0.00867 -0.00867 1.18728 D60 3.13983 -0.00002 0.00000 -0.00989 -0.00988 3.12995 D61 -0.91168 -0.00005 0.00000 -0.00991 -0.00991 -0.92159 D62 -1.20032 -0.00002 0.00000 -0.00578 -0.00580 -1.20612 D63 3.13146 -0.00001 0.00000 -0.00304 -0.00304 3.12842 D64 0.46241 -0.00002 0.00000 -0.00652 -0.00652 0.45589 D65 1.94382 -0.00001 0.00000 -0.00537 -0.00539 1.93843 D66 -0.00759 0.00000 0.00000 -0.00263 -0.00263 -0.01021 D67 -2.67664 -0.00001 0.00000 -0.00610 -0.00611 -2.68275 D68 0.01505 0.00000 0.00000 0.00109 0.00109 0.01613 D69 -3.12454 0.00001 0.00000 0.00142 0.00141 -3.12313 D70 -0.01044 0.00013 0.00000 0.01177 0.01177 0.00133 D71 -1.85897 0.00006 0.00000 0.00714 0.00714 -1.85183 D72 1.78313 0.00007 0.00000 0.01041 0.01041 1.79353 D73 1.84597 0.00006 0.00000 0.00763 0.00763 1.85360 D74 -0.00256 -0.00001 0.00000 0.00300 0.00300 0.00044 D75 -2.64365 0.00000 0.00000 0.00627 0.00627 -2.63738 D76 -1.80247 0.00009 0.00000 0.01185 0.01186 -1.79061 D77 2.63220 0.00002 0.00000 0.00722 0.00722 2.63942 D78 -0.00890 0.00003 0.00000 0.01049 0.01049 0.00159 D79 1.21100 -0.00005 0.00000 -0.00659 -0.00657 1.20443 D80 -1.93442 -0.00003 0.00000 -0.00551 -0.00549 -1.93991 D81 -3.12585 -0.00001 0.00000 -0.00352 -0.00352 -3.12938 D82 0.01191 0.00001 0.00000 -0.00244 -0.00244 0.00947 D83 -0.45139 0.00000 0.00000 -0.00654 -0.00655 -0.45794 D84 2.68637 0.00002 0.00000 -0.00547 -0.00547 2.68090 D85 -0.01664 -0.00001 0.00000 0.00078 0.00079 -0.01586 D86 3.12192 0.00001 0.00000 0.00163 0.00164 3.12356 Item Value Threshold Converged? Maximum Force 0.000914 0.000450 NO RMS Force 0.000109 0.000300 YES Maximum Displacement 0.032630 0.001800 NO RMS Displacement 0.007992 0.001200 NO Predicted change in Energy=-5.930531D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.320047 -0.699109 -0.664379 2 6 0 -1.385821 -1.356087 0.135968 3 6 0 -0.985441 -0.761553 1.441964 4 6 0 -0.984871 0.760516 1.441521 5 6 0 -1.386910 1.354800 0.135877 6 6 0 -2.320608 0.697570 -0.664092 7 1 0 -2.926258 -1.255521 -1.393636 8 1 0 -1.226176 -2.441849 0.032973 9 1 0 -1.715596 -1.130482 2.215946 10 1 0 -1.713087 1.130530 2.216824 11 1 0 -1.228122 2.440617 0.032569 12 1 0 -2.927343 1.253894 -1.392918 13 1 0 0.025509 1.145041 1.749334 14 1 0 0.023997 -1.146868 1.751804 15 6 0 1.409306 1.141253 -0.230882 16 6 0 0.278942 0.704711 -1.094740 17 6 0 0.279962 -0.705439 -1.093246 18 6 0 1.410648 -1.138404 -0.227909 19 1 0 -0.078376 1.345578 -1.904247 20 1 0 -0.075211 -1.348329 -1.902128 21 8 0 1.868660 2.220899 0.105370 22 8 0 1.870973 -2.216629 0.111533 23 8 0 2.060739 0.002467 0.284795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394616 0.000000 3 C 2.494344 1.489765 0.000000 4 C 2.889293 2.518975 1.522069 0.000000 5 C 2.393679 2.710887 2.519125 1.489804 0.000000 6 C 1.396680 2.394040 2.889149 2.494345 1.394163 7 H 1.099501 2.173189 3.471513 3.983905 3.394521 8 H 2.172554 1.102258 2.206038 3.506761 3.801443 9 H 2.974511 2.118009 1.126181 2.170154 3.257506 10 H 3.466599 3.258885 2.170220 1.126190 2.118261 11 H 3.396456 3.801384 3.507019 2.206140 1.102218 12 H 2.171128 3.394964 3.983663 3.471406 2.172632 13 H 3.837777 3.294000 2.179815 1.124044 2.154570 14 H 3.396023 2.154596 1.124026 2.179955 3.295486 15 C 4.181260 3.766168 3.486244 2.945161 2.828240 16 C 2.985074 2.921124 3.191154 2.834247 2.170736 17 C 2.635149 2.170055 2.834022 3.189650 2.921265 18 C 3.781742 2.828432 2.944781 3.483017 3.764936 19 H 3.277668 3.629170 4.057079 3.515422 2.423727 20 H 2.644390 2.423137 3.515078 4.056438 3.630554 21 O 5.163742 4.836053 4.339055 3.472846 3.368946 22 O 4.524329 3.368655 3.470792 4.334525 4.834201 23 O 4.537006 3.707640 3.346936 3.344905 3.706382 6 7 8 9 10 6 C 0.000000 7 H 2.171085 0.000000 8 H 3.397003 2.516518 0.000000 9 H 3.464452 3.809255 2.593181 0.000000 10 H 2.975938 4.494490 4.215231 2.261013 0.000000 11 H 2.171882 4.310355 4.882466 4.213966 2.592776 12 H 1.099460 2.509415 4.311107 4.491935 3.810495 13 H 3.395455 4.934965 4.168739 2.902960 1.800409 14 H 3.838708 4.313885 2.488833 1.800523 2.901766 15 C 3.781109 5.088580 4.455783 4.573047 3.967458 16 C 2.634989 3.768973 3.665782 4.278640 3.887924 17 C 2.985895 3.266905 2.559675 3.887630 4.277802 18 C 4.181307 4.492371 2.952943 3.968110 4.569738 19 H 2.643010 3.890613 4.406230 5.078125 4.438665 20 H 3.280281 2.897525 2.503022 4.438114 5.078695 21 O 4.523557 6.109317 5.596826 5.341646 4.298379 22 O 5.163671 5.118857 3.106321 4.297878 5.336779 23 O 4.536491 5.410158 4.103889 4.390174 4.387143 11 12 13 14 15 11 H 0.000000 12 H 2.515487 0.000000 13 H 2.489455 4.313343 0.000000 14 H 4.170566 4.935924 2.291911 0.000000 15 C 2.951911 4.491051 2.415816 3.329508 0.000000 16 C 2.560358 3.266615 2.889096 3.405313 1.488134 17 C 3.665984 3.770357 3.401365 2.890448 2.330100 18 C 4.454250 5.089057 3.322984 2.417051 2.279659 19 H 2.504452 2.895941 3.660554 4.426000 2.248354 20 H 4.407761 3.894292 4.422692 3.660826 3.345874 21 O 3.105420 5.116797 2.693937 4.177964 1.220535 22 O 5.594690 6.109970 4.170006 2.691876 3.406722 23 O 4.101804 5.409413 2.755451 2.760689 1.409652 16 17 18 19 20 16 C 0.000000 17 C 1.410152 0.000000 18 C 2.330070 1.488193 0.000000 19 H 1.092560 2.234457 3.346261 0.000000 20 H 2.234339 1.092586 2.248300 2.693909 0.000000 21 O 2.503256 3.538940 3.406723 2.931842 4.532997 22 O 3.538910 2.503299 1.220528 4.533503 2.931963 23 O 2.360310 2.360360 1.409635 3.342404 3.342090 21 22 23 21 O 0.000000 22 O 4.437532 0.000000 23 O 2.233948 2.233925 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.307102 -0.695526 -0.664665 2 6 0 -1.371595 -1.354928 0.132185 3 6 0 -0.966995 -0.762923 1.438030 4 6 0 -0.964485 0.759143 1.439933 5 6 0 -1.369227 1.355955 0.136279 6 6 0 -2.305880 0.701151 -0.662222 7 1 0 -2.915954 -1.250038 -1.393168 8 1 0 -1.213610 -2.440731 0.027092 9 1 0 -1.695566 -1.132119 2.213377 10 1 0 -1.690171 1.128883 2.217736 11 1 0 -1.209328 2.441728 0.034225 12 1 0 -2.913836 1.259372 -1.388576 13 1 0 0.047197 1.141906 1.745657 14 1 0 0.042768 -1.150000 1.744595 15 6 0 1.425733 1.139421 -0.238227 16 6 0 0.292525 0.705653 -1.099755 17 6 0 0.291750 -0.704499 -1.100440 18 6 0 1.424174 -1.140238 -0.238775 19 1 0 -0.066120 1.348224 -1.907321 20 1 0 -0.066386 -1.345685 -1.909367 21 8 0 1.887353 2.217960 0.098469 22 8 0 1.884022 -2.219571 0.097780 23 8 0 2.077077 -0.000988 0.273962 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200372 0.8809593 0.6755002 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5667986260 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\Regioselectivity\Exo\guess3 frozen\distance2\KK_exo_distance2_frozen2_DER.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.003209 -0.000016 0.003083 Ang= -0.51 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.504195881834E-01 A.U. after 13 cycles NFock= 12 Conv=0.65D-08 -V/T= 0.9989 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 0.000114384 -0.000217745 0.000107189 2 6 -0.000136541 0.000097295 -0.000126844 3 6 -0.000022237 0.000003157 -0.000013409 4 6 0.000022760 0.000030915 0.000004113 5 6 0.000154680 0.000109763 0.000170217 6 6 -0.000115294 -0.000068225 -0.000109582 7 1 0.000013413 -0.000002849 0.000016486 8 1 -0.000022954 0.000015446 -0.000011364 9 1 0.000012668 -0.000010345 0.000003523 10 1 0.000002577 0.000000588 -0.000026021 11 1 0.000019689 0.000031240 0.000022473 12 1 -0.000026662 -0.000003279 -0.000029353 13 1 -0.000013157 0.000007132 -0.000010605 14 1 -0.000008729 0.000008068 -0.000017242 15 6 0.000018021 -0.000004602 -0.000010544 16 6 -0.000024497 -0.000040323 0.000040813 17 6 -0.000027194 0.000046247 -0.000001031 18 6 0.000014697 0.000021240 -0.000001476 19 1 0.000024738 -0.000001339 -0.000008637 20 1 0.000005093 -0.000005869 0.000003085 21 8 -0.000002668 0.000006705 0.000003286 22 8 0.000007776 -0.000020591 -0.000004018 23 8 -0.000010563 -0.000002632 -0.000001057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000217745 RMS 0.000057628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000226315 RMS 0.000029604 Search for a saddle point. Step number 30 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 7 8 10 11 12 13 14 15 16 17 18 21 23 24 25 26 27 28 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07567 0.00178 0.00402 0.00792 0.00876 Eigenvalues --- 0.01508 0.01832 0.02016 0.02041 0.02325 Eigenvalues --- 0.02702 0.03050 0.03317 0.03689 0.03958 Eigenvalues --- 0.04022 0.04512 0.04979 0.05343 0.05487 Eigenvalues --- 0.06510 0.06993 0.07273 0.07483 0.08265 Eigenvalues --- 0.08646 0.08717 0.09380 0.09721 0.10456 Eigenvalues --- 0.11871 0.12934 0.13042 0.14856 0.15103 Eigenvalues --- 0.15766 0.20231 0.22514 0.24995 0.25071 Eigenvalues --- 0.28018 0.29804 0.31176 0.31193 0.31197 Eigenvalues --- 0.31271 0.31628 0.32395 0.33359 0.33383 Eigenvalues --- 0.33823 0.33916 0.33931 0.33994 0.34741 Eigenvalues --- 0.35580 0.39517 0.43379 0.48023 0.52772 Eigenvalues --- 0.64976 0.94941 0.99620 Eigenvectors required to have negative eigenvalues: R15 R6 R20 D77 D75 1 0.57083 0.55451 -0.15747 0.14832 -0.13907 D64 D67 D83 R13 D84 1 -0.12808 -0.12289 0.11648 -0.11443 0.11434 RFO step: Lambda0=1.240054379D-10 Lambda=-8.03841120D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00150866 RMS(Int)= 0.00000085 Iteration 2 RMS(Cart)= 0.00000110 RMS(Int)= 0.00000022 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63544 -0.00021 0.00000 -0.00076 -0.00076 2.63468 R2 2.63934 0.00007 0.00000 0.00020 0.00020 2.63954 R3 2.07776 -0.00002 0.00000 -0.00005 -0.00005 2.07771 R4 2.81525 0.00001 0.00000 -0.00004 -0.00004 2.81521 R5 2.08297 -0.00002 0.00000 -0.00006 -0.00006 2.08291 R6 4.10081 0.00001 0.00000 0.00095 0.00095 4.10176 R7 2.87629 0.00002 0.00000 0.00012 0.00012 2.87642 R8 2.12817 0.00000 0.00000 -0.00002 -0.00002 2.12816 R9 2.12410 -0.00002 0.00000 -0.00004 -0.00004 2.12407 R10 2.81532 -0.00006 0.00000 -0.00018 -0.00018 2.81514 R11 2.12819 -0.00002 0.00000 -0.00006 -0.00006 2.12813 R12 2.12414 -0.00001 0.00000 -0.00007 -0.00007 2.12406 R13 2.63459 0.00023 0.00000 0.00078 0.00078 2.63537 R14 2.08289 0.00003 0.00000 0.00010 0.00010 2.08299 R15 4.10210 -0.00001 0.00000 -0.00092 -0.00092 4.10118 R16 2.07768 0.00003 0.00000 0.00010 0.00010 2.07778 R17 2.81217 0.00000 0.00000 0.00014 0.00014 2.81231 R18 2.30648 0.00001 0.00000 0.00000 0.00000 2.30648 R19 2.66386 -0.00001 0.00000 -0.00003 -0.00003 2.66382 R20 2.66480 -0.00002 0.00000 -0.00008 -0.00008 2.66472 R21 2.06464 0.00000 0.00000 0.00003 0.00003 2.06467 R22 2.81228 0.00001 0.00000 -0.00004 -0.00004 2.81224 R23 2.06469 0.00000 0.00000 -0.00003 -0.00003 2.06465 R24 2.30646 0.00002 0.00000 0.00003 0.00003 2.30649 R25 2.66382 -0.00001 0.00000 0.00002 0.00002 2.66385 A1 2.06148 0.00002 0.00000 0.00002 0.00002 2.06150 A2 2.10782 -0.00002 0.00000 -0.00006 -0.00006 2.10776 A3 2.10131 0.00000 0.00000 0.00004 0.00004 2.10135 A4 2.08878 0.00003 0.00000 0.00035 0.00035 2.08913 A5 2.10299 -0.00004 0.00000 -0.00018 -0.00018 2.10282 A6 1.61871 0.00003 0.00000 -0.00036 -0.00036 1.61835 A7 2.02205 0.00001 0.00000 0.00005 0.00005 2.02211 A8 1.74225 -0.00004 0.00000 -0.00033 -0.00033 1.74192 A9 1.70241 0.00001 0.00000 0.00012 0.00012 1.70253 A10 1.98114 0.00004 0.00000 0.00020 0.00020 1.98134 A11 1.87288 -0.00002 0.00000 0.00012 0.00012 1.87300 A12 1.92431 -0.00001 0.00000 -0.00026 -0.00026 1.92405 A13 1.90502 0.00000 0.00000 0.00020 0.00020 1.90522 A14 1.92042 -0.00002 0.00000 -0.00016 -0.00016 1.92026 A15 1.85512 0.00000 0.00000 -0.00011 -0.00011 1.85501 A16 1.98128 -0.00002 0.00000 -0.00009 -0.00009 1.98120 A17 1.90510 0.00001 0.00000 0.00011 0.00011 1.90521 A18 1.92021 0.00002 0.00000 0.00016 0.00016 1.92037 A19 1.87316 0.00001 0.00000 -0.00024 -0.00024 1.87292 A20 1.92421 -0.00001 0.00000 -0.00009 -0.00009 1.92413 A21 1.85492 0.00000 0.00000 0.00015 0.00015 1.85507 A22 2.08927 -0.00002 0.00000 -0.00034 -0.00034 2.08893 A23 2.02220 -0.00001 0.00000 -0.00015 -0.00015 2.02205 A24 1.74191 0.00000 0.00000 -0.00003 -0.00003 1.74188 A25 2.10261 0.00004 0.00000 0.00029 0.00029 2.10291 A26 1.61829 -0.00002 0.00000 0.00032 0.00032 1.61862 A27 1.70251 0.00001 0.00000 0.00021 0.00021 1.70272 A28 2.06152 -0.00004 0.00000 0.00003 0.00003 2.06155 A29 2.10143 -0.00001 0.00000 -0.00021 -0.00021 2.10122 A30 2.10763 0.00004 0.00000 0.00022 0.00022 2.10785 A31 2.35362 0.00000 0.00000 -0.00004 -0.00004 2.35358 A32 1.90329 0.00000 0.00000 0.00001 0.00001 1.90330 A33 2.02628 0.00001 0.00000 0.00003 0.00003 2.02631 A34 1.73754 -0.00001 0.00000 0.00069 0.00070 1.73824 A35 1.87489 0.00001 0.00000 0.00033 0.00033 1.87522 A36 1.56419 0.00001 0.00000 0.00008 0.00008 1.56427 A37 1.86731 0.00001 0.00000 -0.00007 -0.00007 1.86724 A38 2.10187 -0.00001 0.00000 -0.00041 -0.00041 2.10146 A39 2.19888 -0.00001 0.00000 -0.00008 -0.00008 2.19880 A40 1.87536 0.00001 0.00000 -0.00023 -0.00023 1.87513 A41 1.73819 0.00002 0.00000 -0.00052 -0.00052 1.73768 A42 1.56420 -0.00002 0.00000 0.00007 0.00007 1.56427 A43 1.86722 -0.00001 0.00000 0.00008 0.00008 1.86729 A44 2.19863 0.00002 0.00000 0.00022 0.00022 2.19885 A45 2.10166 -0.00001 0.00000 0.00001 0.00001 2.10167 A46 2.35361 -0.00001 0.00000 -0.00002 -0.00002 2.35359 A47 1.90330 0.00001 0.00000 -0.00002 -0.00002 1.90328 A48 2.02627 0.00000 0.00000 0.00004 0.00004 2.02631 A49 1.88352 0.00000 0.00000 -0.00001 -0.00001 1.88351 D1 0.59998 0.00000 0.00000 -0.00025 -0.00025 0.59973 D2 -2.94917 -0.00001 0.00000 0.00039 0.00039 -2.94877 D3 -1.19666 0.00002 0.00000 0.00028 0.00028 -1.19638 D4 -2.71070 0.00000 0.00000 -0.00022 -0.00022 -2.71092 D5 0.02334 -0.00001 0.00000 0.00042 0.00042 0.02376 D6 1.77585 0.00002 0.00000 0.00031 0.00031 1.77616 D7 0.00040 0.00000 0.00000 -0.00052 -0.00052 -0.00012 D8 2.97336 0.00000 0.00000 -0.00022 -0.00022 2.97315 D9 -2.97277 0.00000 0.00000 -0.00054 -0.00054 -2.97331 D10 0.00020 0.00000 0.00000 -0.00023 -0.00023 -0.00004 D11 -0.57515 -0.00002 0.00000 0.00145 0.00145 -0.57370 D12 1.53114 -0.00001 0.00000 0.00191 0.00191 1.53305 D13 -2.73878 -0.00002 0.00000 0.00172 0.00172 -2.73707 D14 2.95574 -0.00001 0.00000 0.00089 0.00089 2.95663 D15 -1.22116 0.00001 0.00000 0.00136 0.00136 -1.21980 D16 0.79211 0.00000 0.00000 0.00116 0.00116 0.79326 D17 1.15090 0.00000 0.00000 0.00092 0.00092 1.15182 D18 -3.02600 0.00002 0.00000 0.00138 0.00138 -3.02462 D19 -1.01274 0.00001 0.00000 0.00118 0.00118 -1.01155 D20 1.03492 0.00004 0.00000 0.00203 0.00203 1.03695 D21 2.97790 0.00003 0.00000 0.00183 0.00183 2.97973 D22 -1.19657 0.00003 0.00000 0.00181 0.00181 -1.19476 D23 -1.07266 0.00001 0.00000 0.00180 0.00180 -1.07086 D24 0.87032 0.00000 0.00000 0.00161 0.00161 0.87193 D25 2.97903 0.00000 0.00000 0.00159 0.00159 2.98062 D26 -3.13203 0.00001 0.00000 0.00179 0.00179 -3.13024 D27 -1.18905 0.00000 0.00000 0.00160 0.00160 -1.18745 D28 0.91966 -0.00001 0.00000 0.00158 0.00158 0.92124 D29 0.00162 -0.00001 0.00000 -0.00198 -0.00198 -0.00036 D30 2.09020 -0.00001 0.00000 -0.00227 -0.00227 2.08793 D31 -2.16394 0.00000 0.00000 -0.00193 -0.00193 -2.16586 D32 -2.08644 -0.00001 0.00000 -0.00241 -0.00241 -2.08885 D33 0.00213 -0.00002 0.00000 -0.00269 -0.00269 -0.00056 D34 2.03118 0.00000 0.00000 -0.00235 -0.00235 2.02883 D35 2.16737 -0.00001 0.00000 -0.00231 -0.00231 2.16507 D36 -2.02724 -0.00001 0.00000 -0.00259 -0.00259 -2.02983 D37 0.00181 0.00000 0.00000 -0.00225 -0.00225 -0.00044 D38 0.57292 -0.00002 0.00000 0.00115 0.00115 0.57407 D39 -2.95737 0.00000 0.00000 0.00069 0.00069 -2.95667 D40 -1.15255 0.00000 0.00000 0.00088 0.00088 -1.15168 D41 -1.53375 -0.00002 0.00000 0.00124 0.00124 -1.53252 D42 1.21915 0.00000 0.00000 0.00078 0.00078 1.21993 D43 3.02396 0.00001 0.00000 0.00096 0.00096 3.02492 D44 2.73631 -0.00002 0.00000 0.00123 0.00123 2.73753 D45 -0.79398 0.00000 0.00000 0.00077 0.00077 -0.79321 D46 1.01083 0.00001 0.00000 0.00096 0.00096 1.01179 D47 -0.59979 0.00001 0.00000 0.00008 0.00008 -0.59970 D48 2.71106 0.00001 0.00000 -0.00018 -0.00018 2.71088 D49 2.94860 0.00000 0.00000 0.00067 0.00067 2.94927 D50 -0.02374 0.00000 0.00000 0.00041 0.00041 -0.02334 D51 1.19629 -0.00001 0.00000 0.00018 0.00018 1.19647 D52 -1.77605 0.00000 0.00000 -0.00009 -0.00009 -1.77614 D53 -0.87219 -0.00001 0.00000 0.00150 0.00150 -0.87070 D54 1.07048 0.00000 0.00000 0.00181 0.00181 1.07228 D55 -2.98106 0.00000 0.00000 0.00183 0.00183 -2.97922 D56 -2.98013 0.00002 0.00000 0.00178 0.00178 -2.97835 D57 -1.03745 0.00003 0.00000 0.00209 0.00209 -1.03537 D58 1.19420 0.00003 0.00000 0.00211 0.00211 1.19631 D59 1.18728 -0.00001 0.00000 0.00139 0.00139 1.18867 D60 3.12995 0.00000 0.00000 0.00170 0.00170 3.13165 D61 -0.92159 -0.00001 0.00000 0.00172 0.00172 -0.91986 D62 -1.20612 0.00000 0.00000 0.00102 0.00102 -1.20510 D63 3.12842 0.00000 0.00000 0.00040 0.00040 3.12883 D64 0.45589 0.00001 0.00000 0.00145 0.00145 0.45734 D65 1.93843 0.00000 0.00000 0.00099 0.00099 1.93942 D66 -0.01021 0.00000 0.00000 0.00038 0.00038 -0.00983 D67 -2.68275 0.00001 0.00000 0.00142 0.00142 -2.68132 D68 0.01613 0.00000 0.00000 -0.00002 -0.00002 0.01612 D69 -3.12313 0.00000 0.00000 -0.00004 -0.00004 -3.12316 D70 0.00133 0.00002 0.00000 -0.00210 -0.00210 -0.00077 D71 -1.85183 0.00001 0.00000 -0.00145 -0.00146 -1.85328 D72 1.79353 0.00002 0.00000 -0.00208 -0.00208 1.79145 D73 1.85360 0.00002 0.00000 -0.00121 -0.00121 1.85239 D74 0.00044 0.00000 0.00000 -0.00057 -0.00057 -0.00012 D75 -2.63738 0.00001 0.00000 -0.00119 -0.00119 -2.63857 D76 -1.79061 0.00000 0.00000 -0.00244 -0.00244 -1.79305 D77 2.63942 -0.00001 0.00000 -0.00180 -0.00180 2.63762 D78 0.00159 0.00000 0.00000 -0.00242 -0.00242 -0.00083 D79 1.20443 -0.00001 0.00000 0.00115 0.00115 1.20558 D80 -1.93991 -0.00001 0.00000 0.00101 0.00101 -1.93891 D81 -3.12938 0.00001 0.00000 0.00072 0.00072 -3.12866 D82 0.00947 0.00000 0.00000 0.00058 0.00058 0.01004 D83 -0.45794 0.00000 0.00000 0.00137 0.00137 -0.45656 D84 2.68090 0.00000 0.00000 0.00123 0.00123 2.68213 D85 -0.01586 -0.00001 0.00000 -0.00034 -0.00034 -0.01619 D86 3.12356 -0.00001 0.00000 -0.00045 -0.00045 3.12311 Item Value Threshold Converged? Maximum Force 0.000226 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.006459 0.001800 NO RMS Displacement 0.001509 0.001200 NO Predicted change in Energy=-4.018231D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.319985 -0.699911 -0.663833 2 6 0 -1.385766 -1.355914 0.136619 3 6 0 -0.984647 -0.760513 1.441968 4 6 0 -0.985690 0.761620 1.441311 5 6 0 -1.387166 1.355141 0.135255 6 6 0 -2.320769 0.696875 -0.664692 7 1 0 -2.926243 -1.257046 -1.392460 8 1 0 -1.225860 -2.441648 0.034072 9 1 0 -1.713189 -1.130319 2.217037 10 1 0 -1.715170 1.131074 2.215647 11 1 0 -1.228762 2.441049 0.031751 12 1 0 -2.927691 1.252330 -1.394104 13 1 0 0.023928 1.147413 1.749900 14 1 0 0.025672 -1.144544 1.750460 15 6 0 1.409667 1.140131 -0.229145 16 6 0 0.279228 0.705127 -1.093809 17 6 0 0.279612 -0.704980 -1.093875 18 6 0 1.410349 -1.139517 -0.229427 19 1 0 -0.076643 1.346992 -1.903187 20 1 0 -0.076561 -1.347001 -1.902983 21 8 0 1.869237 2.219189 0.108700 22 8 0 1.870603 -2.218384 0.108115 23 8 0 2.060715 0.000445 0.284978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394212 0.000000 3 C 2.494233 1.489743 0.000000 4 C 2.889299 2.519173 1.522134 0.000000 5 C 2.394145 2.711055 2.519030 1.489709 0.000000 6 C 1.396786 2.393798 2.889155 2.494369 1.394576 7 H 1.099475 2.172769 3.471357 3.983845 3.395024 8 H 2.172057 1.102228 2.206031 3.506984 3.801561 9 H 2.975377 2.118074 1.126171 2.170355 3.258469 10 H 3.465503 3.258216 2.170332 1.126158 2.117976 11 H 3.397092 3.801654 3.506894 2.205997 1.102271 12 H 2.171139 3.394640 3.983749 3.471562 2.173183 13 H 3.838311 3.294928 2.179960 1.124007 2.154394 14 H 3.395381 2.154371 1.124007 2.179882 3.294453 15 C 4.181508 3.765431 3.483936 2.944730 2.828656 16 C 2.985786 2.921308 3.189929 2.833733 2.170250 17 C 2.634931 2.170556 2.834067 3.190467 2.921132 18 C 3.781184 2.828264 2.945032 3.485211 3.765953 19 H 3.279999 3.630469 4.056613 3.514925 2.423383 20 H 2.643325 2.423649 3.515293 4.056736 3.629555 21 O 5.164061 4.834995 4.335999 3.471451 3.369191 22 O 4.523570 3.368769 3.472320 4.337770 4.835688 23 O 4.536659 3.706744 3.345433 3.346204 3.707493 6 7 8 9 10 6 C 0.000000 7 H 2.171187 0.000000 8 H 3.396678 2.515865 0.000000 9 H 3.465856 3.809990 2.592761 0.000000 10 H 2.975169 4.493134 4.214622 2.261395 0.000000 11 H 2.172477 4.311117 4.882699 4.214833 2.592688 12 H 1.099512 2.509377 4.310614 4.493592 3.809883 13 H 3.395709 4.935519 4.169819 2.902388 1.800458 14 H 3.837911 4.313282 2.488935 1.800426 2.902648 15 C 3.781842 5.089192 4.454709 4.570666 3.967581 16 C 2.635183 3.770193 3.666006 4.277884 3.887358 17 C 2.985192 3.266716 2.560220 3.887713 4.278222 18 C 4.181271 4.491379 2.952046 3.967589 4.571962 19 H 2.644357 3.893851 4.407660 5.078543 4.438039 20 H 3.278301 2.896448 2.504261 4.438476 5.078288 21 O 4.524569 6.110181 5.595409 5.338358 4.297813 22 O 5.163677 5.117189 3.105384 4.298256 5.340255 23 O 4.536991 5.409698 4.102237 4.387920 4.388977 11 12 13 14 15 11 H 0.000000 12 H 2.516441 0.000000 13 H 2.488927 4.313678 0.000000 14 H 4.169417 4.935143 2.291957 0.000000 15 C 2.953263 4.492482 2.415977 3.324758 0.000000 16 C 2.560145 3.267099 2.889199 3.402269 1.488209 17 C 3.666023 3.769349 3.403496 2.889281 2.330069 18 C 4.455735 5.088811 3.327153 2.416052 2.279649 19 H 2.503662 2.897689 3.659916 4.423500 2.248182 20 H 4.406822 3.891583 4.424449 3.660476 3.346107 21 O 3.106886 5.118960 2.692101 4.172386 1.220536 22 O 5.596625 6.109512 4.175435 2.693362 3.406733 23 O 4.103819 5.410243 2.758629 2.756817 1.409635 16 17 18 19 20 16 C 0.000000 17 C 1.410107 0.000000 18 C 2.330087 1.488174 0.000000 19 H 1.092578 2.234388 3.345944 0.000000 20 H 2.234407 1.092568 2.248275 2.693993 0.000000 21 O 2.503306 3.538907 3.406731 2.931700 4.533289 22 O 3.538928 2.503283 1.220542 4.533101 2.931769 23 O 2.360366 2.360337 1.409646 3.342088 3.342264 21 22 23 21 O 0.000000 22 O 4.437573 0.000000 23 O 2.233957 2.233971 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.306318 -0.699535 -0.662821 2 6 0 -1.370086 -1.355560 0.135258 3 6 0 -0.965329 -0.759957 1.439391 4 6 0 -0.966053 0.762176 1.438402 5 6 0 -1.370919 1.355495 0.133301 6 6 0 -2.306810 0.697250 -0.663985 7 1 0 -2.914652 -1.256703 -1.389690 8 1 0 -1.210685 -2.441351 0.032520 9 1 0 -1.691860 -1.129439 2.216500 10 1 0 -1.693368 1.131954 2.214617 11 1 0 -1.212565 2.441347 0.029132 12 1 0 -2.915577 1.252674 -1.391883 13 1 0 0.044473 1.147823 1.744186 14 1 0 0.045736 -1.144133 1.745246 15 6 0 1.424878 1.139814 -0.238580 16 6 0 0.292023 0.704859 -1.100102 17 6 0 0.292110 -0.705248 -1.099859 18 6 0 1.425079 -1.139834 -0.238362 19 1 0 -0.065889 1.346621 -1.908660 20 1 0 -0.066375 -1.347371 -1.907863 21 8 0 1.885583 2.218849 0.097789 22 8 0 1.886012 -2.218724 0.098177 23 8 0 2.077068 0.000103 0.274039 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200524 0.8809456 0.6754647 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5654390334 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\Regioselectivity\Exo\guess3 frozen\distance2\KK_exo_distance2_frozen2_DER.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000660 -0.000013 -0.000409 Ang= 0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.504197290467E-01 A.U. after 11 cycles NFock= 10 Conv=0.71D-08 -V/T= 0.9989 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 -0.000092237 0.000132504 -0.000078049 2 6 0.000093124 -0.000069554 0.000084096 3 6 0.000021545 0.000027298 0.000026608 4 6 -0.000008091 -0.000052762 0.000009105 5 6 -0.000154223 -0.000095109 -0.000162541 6 6 0.000098826 0.000101974 0.000096645 7 1 -0.000008858 0.000005959 -0.000017773 8 1 0.000004589 -0.000022581 0.000006896 9 1 0.000000078 0.000012663 -0.000003734 10 1 0.000000318 -0.000009109 0.000012607 11 1 -0.000011168 -0.000024043 -0.000015276 12 1 0.000023151 -0.000001552 0.000019154 13 1 0.000004614 -0.000007060 0.000012396 14 1 0.000009782 0.000000717 0.000012137 15 6 0.000009918 -0.000007778 -0.000004125 16 6 -0.000000098 0.000001953 0.000000476 17 6 0.000009439 0.000001184 0.000018802 18 6 0.000010685 -0.000002636 -0.000002413 19 1 -0.000009461 -0.000001633 -0.000001490 20 1 0.000007309 0.000000903 -0.000004122 21 8 -0.000001376 -0.000001940 -0.000002336 22 8 -0.000005119 0.000011483 -0.000002966 23 8 -0.000002746 -0.000000881 -0.000004099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000162541 RMS 0.000046811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000197376 RMS 0.000024173 Search for a saddle point. Step number 31 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 7 8 10 11 12 13 14 15 16 17 18 21 23 24 25 26 27 28 29 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07567 -0.00042 0.00409 0.00819 0.00875 Eigenvalues --- 0.01408 0.01843 0.02005 0.02013 0.02326 Eigenvalues --- 0.02660 0.03070 0.03291 0.03683 0.03947 Eigenvalues --- 0.03976 0.04450 0.04985 0.05331 0.05501 Eigenvalues --- 0.06500 0.06987 0.07269 0.07487 0.08269 Eigenvalues --- 0.08615 0.08708 0.09398 0.09721 0.10465 Eigenvalues --- 0.11873 0.12961 0.13028 0.14873 0.15100 Eigenvalues --- 0.15770 0.20270 0.22521 0.24996 0.25070 Eigenvalues --- 0.28075 0.29814 0.31176 0.31193 0.31199 Eigenvalues --- 0.31280 0.31632 0.32393 0.33369 0.33383 Eigenvalues --- 0.33823 0.33917 0.33933 0.33997 0.34931 Eigenvalues --- 0.36116 0.40275 0.43380 0.48119 0.52887 Eigenvalues --- 0.65230 0.94945 0.99718 Eigenvectors required to have negative eigenvalues: R15 R6 R20 D77 D75 1 0.57448 0.55288 -0.15727 0.14595 -0.13807 D64 D67 D83 R13 D47 1 -0.12712 -0.12245 0.11925 -0.11547 0.11521 RFO step: Lambda0=5.511370457D-10 Lambda=-4.24800119D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08406356 RMS(Int)= 0.00271178 Iteration 2 RMS(Cart)= 0.00355508 RMS(Int)= 0.00074894 Iteration 3 RMS(Cart)= 0.00000475 RMS(Int)= 0.00074893 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00074893 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63468 0.00016 0.00000 0.01627 0.01656 2.65124 R2 2.63954 -0.00003 0.00000 -0.00188 -0.00119 2.63835 R3 2.07771 0.00001 0.00000 0.00172 0.00172 2.07942 R4 2.81521 0.00001 0.00000 0.00245 0.00231 2.81752 R5 2.08291 0.00002 0.00000 0.00297 0.00297 2.08588 R6 4.10176 0.00000 0.00000 0.02779 0.02768 4.12943 R7 2.87642 -0.00005 0.00000 -0.00756 -0.00775 2.86867 R8 2.12816 -0.00001 0.00000 -0.00163 -0.00163 2.12652 R9 2.12407 0.00001 0.00000 0.00221 0.00221 2.12628 R10 2.81514 0.00006 0.00000 0.00645 0.00642 2.82156 R11 2.12813 0.00001 0.00000 0.00091 0.00091 2.12904 R12 2.12406 0.00001 0.00000 -0.00101 -0.00101 2.12306 R13 2.63537 -0.00020 0.00000 -0.01985 -0.01949 2.61587 R14 2.08299 -0.00002 0.00000 -0.00294 -0.00294 2.08005 R15 4.10118 0.00001 0.00000 -0.02731 -0.02750 4.07368 R16 2.07778 -0.00003 0.00000 -0.00323 -0.00323 2.07455 R17 2.81231 0.00000 0.00000 0.00405 0.00401 2.81631 R18 2.30648 0.00000 0.00000 0.00013 0.00013 2.30661 R19 2.66382 0.00000 0.00000 -0.00091 -0.00085 2.66298 R20 2.66472 -0.00001 0.00000 -0.00098 -0.00156 2.66316 R21 2.06467 0.00000 0.00000 0.00169 0.00169 2.06636 R22 2.81224 0.00000 0.00000 -0.00362 -0.00363 2.80861 R23 2.06465 0.00000 0.00000 -0.00132 -0.00132 2.06333 R24 2.30649 -0.00001 0.00000 -0.00033 -0.00033 2.30616 R25 2.66385 -0.00001 0.00000 0.00061 0.00069 2.66454 A1 2.06150 -0.00002 0.00000 0.00135 0.00057 2.06207 A2 2.10776 0.00002 0.00000 0.00231 0.00269 2.11045 A3 2.10135 0.00000 0.00000 -0.00483 -0.00451 2.09684 A4 2.08913 -0.00002 0.00000 0.01013 0.00952 2.09864 A5 2.10282 0.00002 0.00000 0.00529 0.00549 2.10831 A6 1.61835 -0.00002 0.00000 -0.02645 -0.02685 1.59150 A7 2.02211 0.00000 0.00000 -0.00554 -0.00537 2.01674 A8 1.74192 0.00002 0.00000 -0.00092 -0.00170 1.74022 A9 1.70253 0.00000 0.00000 0.00322 0.00424 1.70677 A10 1.98134 -0.00003 0.00000 -0.00059 -0.00276 1.97857 A11 1.87300 0.00002 0.00000 0.00738 0.00811 1.88111 A12 1.92405 0.00001 0.00000 0.00102 0.00161 1.92567 A13 1.90522 -0.00001 0.00000 -0.00334 -0.00233 1.90289 A14 1.92026 0.00001 0.00000 -0.00137 -0.00107 1.91919 A15 1.85501 0.00000 0.00000 -0.00314 -0.00349 1.85152 A16 1.98120 0.00002 0.00000 -0.00071 -0.00310 1.97810 A17 1.90521 -0.00001 0.00000 -0.00459 -0.00344 1.90177 A18 1.92037 -0.00002 0.00000 -0.00184 -0.00159 1.91878 A19 1.87292 0.00000 0.00000 -0.00361 -0.00306 1.86986 A20 1.92413 0.00001 0.00000 0.00755 0.00844 1.93257 A21 1.85507 0.00000 0.00000 0.00327 0.00291 1.85799 A22 2.08893 0.00002 0.00000 -0.00803 -0.00861 2.08031 A23 2.02205 0.00000 0.00000 0.00529 0.00544 2.02749 A24 1.74188 -0.00001 0.00000 0.00505 0.00424 1.74612 A25 2.10291 -0.00003 0.00000 -0.00774 -0.00758 2.09533 A26 1.61862 0.00002 0.00000 0.02555 0.02514 1.64375 A27 1.70272 -0.00001 0.00000 -0.00493 -0.00386 1.69886 A28 2.06155 0.00002 0.00000 -0.00296 -0.00364 2.05791 A29 2.10122 0.00000 0.00000 0.00250 0.00279 2.10402 A30 2.10785 -0.00003 0.00000 -0.00009 0.00024 2.10809 A31 2.35358 0.00000 0.00000 -0.00172 -0.00162 2.35196 A32 1.90330 0.00001 0.00000 0.00168 0.00147 1.90476 A33 2.02631 0.00000 0.00000 0.00004 0.00015 2.02646 A34 1.73824 0.00002 0.00000 0.03919 0.04034 1.77857 A35 1.87522 0.00000 0.00000 0.01394 0.01082 1.88604 A36 1.56427 -0.00001 0.00000 -0.01243 -0.01091 1.55336 A37 1.86724 -0.00001 0.00000 -0.00530 -0.00534 1.86190 A38 2.10146 0.00000 0.00000 -0.01028 -0.01076 2.09070 A39 2.19880 0.00001 0.00000 -0.00321 -0.00326 2.19554 A40 1.87513 -0.00001 0.00000 -0.01567 -0.01874 1.85639 A41 1.73768 0.00000 0.00000 -0.03314 -0.03165 1.70602 A42 1.56427 0.00001 0.00000 0.01774 0.01891 1.58319 A43 1.86729 0.00001 0.00000 0.00566 0.00550 1.87280 A44 2.19885 -0.00001 0.00000 0.00022 0.00034 2.19919 A45 2.10167 0.00000 0.00000 0.00795 0.00774 2.10941 A46 2.35359 0.00000 0.00000 0.00110 0.00119 2.35478 A47 1.90328 0.00000 0.00000 -0.00231 -0.00250 1.90079 A48 2.02631 0.00000 0.00000 0.00121 0.00131 2.02762 A49 1.88351 0.00000 0.00000 0.00022 0.00011 1.88362 D1 0.59973 0.00000 0.00000 -0.01581 -0.01612 0.58361 D2 -2.94877 0.00000 0.00000 0.01068 0.01097 -2.93781 D3 -1.19638 -0.00001 0.00000 -0.00079 0.00038 -1.19600 D4 -2.71092 0.00000 0.00000 -0.02414 -0.02475 -2.73567 D5 0.02376 0.00000 0.00000 0.00234 0.00234 0.02611 D6 1.77616 -0.00001 0.00000 -0.00913 -0.00825 1.76792 D7 -0.00012 0.00000 0.00000 -0.02166 -0.02161 -0.02173 D8 2.97315 0.00000 0.00000 -0.02537 -0.02559 2.94756 D9 -2.97331 0.00000 0.00000 -0.01407 -0.01377 -2.98708 D10 -0.00004 0.00000 0.00000 -0.01778 -0.01775 -0.01779 D11 -0.57370 0.00002 0.00000 0.09628 0.09612 -0.47758 D12 1.53305 0.00001 0.00000 0.09682 0.09708 1.63013 D13 -2.73707 0.00002 0.00000 0.09773 0.09832 -2.63875 D14 2.95663 0.00001 0.00000 0.06873 0.06815 3.02478 D15 -1.21980 0.00000 0.00000 0.06927 0.06911 -1.15069 D16 0.79326 0.00001 0.00000 0.07018 0.07035 0.86361 D17 1.15182 0.00000 0.00000 0.06716 0.06576 1.21758 D18 -3.02462 -0.00001 0.00000 0.06770 0.06672 -2.95789 D19 -1.01155 0.00000 0.00000 0.06860 0.06797 -0.94359 D20 1.03695 -0.00003 0.00000 0.10270 0.10202 1.13896 D21 2.97973 -0.00002 0.00000 0.09076 0.09058 3.07031 D22 -1.19476 -0.00002 0.00000 0.09919 0.09884 -1.09592 D23 -1.07086 -0.00001 0.00000 0.09850 0.09843 -0.97242 D24 0.87193 0.00000 0.00000 0.08657 0.08700 0.95893 D25 2.98062 0.00000 0.00000 0.09500 0.09525 3.07588 D26 -3.13024 -0.00001 0.00000 0.10365 0.10333 -3.02691 D27 -1.18745 0.00000 0.00000 0.09172 0.09189 -1.09556 D28 0.92124 0.00000 0.00000 0.10015 0.10015 1.02139 D29 -0.00036 0.00001 0.00000 -0.12406 -0.12383 -0.12419 D30 2.08793 0.00001 0.00000 -0.13230 -0.13206 1.95587 D31 -2.16586 -0.00001 0.00000 -0.13205 -0.13143 -2.29729 D32 -2.08885 0.00001 0.00000 -0.13070 -0.13070 -2.21956 D33 -0.00056 0.00001 0.00000 -0.13894 -0.13893 -0.13950 D34 2.02883 0.00000 0.00000 -0.13869 -0.13830 1.89053 D35 2.16507 0.00001 0.00000 -0.12420 -0.12456 2.04051 D36 -2.02983 0.00001 0.00000 -0.13245 -0.13279 -2.16262 D37 -0.00044 0.00000 0.00000 -0.13220 -0.13216 -0.13259 D38 0.57407 0.00002 0.00000 0.09819 0.09844 0.67251 D39 -2.95667 0.00001 0.00000 0.06847 0.06910 -2.88757 D40 -1.15168 -0.00001 0.00000 0.06708 0.06857 -1.08311 D41 -1.53252 0.00002 0.00000 0.10688 0.10674 -1.42578 D42 1.21993 0.00001 0.00000 0.07717 0.07740 1.29732 D43 3.02492 0.00000 0.00000 0.07578 0.07687 3.10179 D44 2.73753 0.00001 0.00000 0.10108 0.10058 2.83812 D45 -0.79321 0.00000 0.00000 0.07137 0.07125 -0.72196 D46 1.01179 -0.00001 0.00000 0.06998 0.07071 1.08250 D47 -0.59970 0.00000 0.00000 -0.01763 -0.01725 -0.61695 D48 2.71088 0.00000 0.00000 -0.01416 -0.01352 2.69736 D49 2.94927 0.00000 0.00000 0.01057 0.01034 2.95961 D50 -0.02334 0.00000 0.00000 0.01404 0.01408 -0.00926 D51 1.19647 0.00000 0.00000 0.00203 0.00095 1.19742 D52 -1.77614 0.00000 0.00000 0.00550 0.00468 -1.77145 D53 -0.87070 0.00000 0.00000 0.08441 0.08405 -0.78665 D54 1.07228 0.00000 0.00000 0.09866 0.09872 1.17100 D55 -2.97922 0.00000 0.00000 0.09363 0.09342 -2.88581 D56 -2.97835 -0.00002 0.00000 0.08599 0.08616 -2.89218 D57 -1.03537 -0.00003 0.00000 0.10025 0.10084 -0.93453 D58 1.19631 -0.00003 0.00000 0.09521 0.09553 1.29184 D59 1.18867 0.00000 0.00000 0.08983 0.08971 1.27837 D60 3.13165 0.00000 0.00000 0.10409 0.10438 -3.04716 D61 -0.91986 0.00000 0.00000 0.09905 0.09908 -0.82078 D62 -1.20510 0.00000 0.00000 0.05762 0.05581 -1.14929 D63 3.12883 0.00000 0.00000 0.02854 0.02935 -3.12501 D64 0.45734 0.00000 0.00000 0.06435 0.06449 0.52183 D65 1.93942 0.00000 0.00000 0.05754 0.05530 1.99472 D66 -0.00983 0.00000 0.00000 0.02846 0.02884 0.01900 D67 -2.68132 0.00000 0.00000 0.06427 0.06398 -2.61734 D68 0.01612 0.00000 0.00000 -0.00843 -0.00917 0.00695 D69 -3.12316 0.00000 0.00000 -0.00849 -0.00957 -3.13273 D70 -0.00077 -0.00002 0.00000 -0.12459 -0.12423 -0.12500 D71 -1.85328 -0.00002 0.00000 -0.08324 -0.08348 -1.93676 D72 1.79145 -0.00002 0.00000 -0.11369 -0.11428 1.67717 D73 1.85239 0.00000 0.00000 -0.07699 -0.07641 1.77598 D74 -0.00012 0.00000 0.00000 -0.03565 -0.03566 -0.03578 D75 -2.63857 0.00000 0.00000 -0.06609 -0.06646 -2.70503 D76 -1.79305 0.00000 0.00000 -0.11789 -0.11695 -1.91000 D77 2.63762 0.00000 0.00000 -0.07655 -0.07619 2.56143 D78 -0.00083 0.00000 0.00000 -0.10699 -0.10700 -0.10782 D79 1.20558 0.00000 0.00000 0.05987 0.06168 1.26726 D80 -1.93891 0.00000 0.00000 0.06024 0.06246 -1.87645 D81 -3.12866 0.00000 0.00000 0.03142 0.03064 -3.09802 D82 0.01004 0.00000 0.00000 0.03179 0.03142 0.04146 D83 -0.45656 -0.00001 0.00000 0.05720 0.05701 -0.39955 D84 2.68213 -0.00001 0.00000 0.05757 0.05779 2.73992 D85 -0.01619 0.00000 0.00000 -0.01384 -0.01309 -0.02928 D86 3.12311 0.00000 0.00000 -0.01355 -0.01247 3.11064 Item Value Threshold Converged? Maximum Force 0.000197 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.351787 0.001800 NO RMS Displacement 0.084073 0.001200 NO Predicted change in Energy=-1.205993D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.312544 -0.718770 -0.638833 2 6 0 -1.359615 -1.343252 0.179881 3 6 0 -0.926910 -0.700247 1.453574 4 6 0 -1.047320 0.812894 1.435291 5 6 0 -1.412437 1.361029 0.095290 6 6 0 -2.325408 0.676452 -0.688300 7 1 0 -2.917161 -1.302420 -1.349210 8 1 0 -1.180005 -2.430112 0.110262 9 1 0 -1.570418 -1.109524 2.281046 10 1 0 -1.857658 1.124387 2.153369 11 1 0 -1.272183 2.444273 -0.040671 12 1 0 -2.923270 1.202545 -1.443917 13 1 0 -0.095127 1.277531 1.808971 14 1 0 0.128899 -0.998578 1.703155 15 6 0 1.424604 1.067344 -0.146649 16 6 0 0.294513 0.716196 -1.052556 17 6 0 0.261677 -0.690477 -1.131761 18 6 0 1.395462 -1.205504 -0.320451 19 1 0 -0.001299 1.408503 -1.845580 20 1 0 -0.149926 -1.277540 -1.955238 21 8 0 1.891581 2.111250 0.280047 22 8 0 1.848827 -2.312298 -0.078042 23 8 0 2.060585 -0.116075 0.278623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402978 0.000000 3 C 2.509680 1.490967 0.000000 4 C 2.872069 2.514468 1.518034 0.000000 5 C 2.382161 2.706119 2.515855 1.493106 0.000000 6 C 1.396157 2.401187 2.904948 2.482291 1.384260 7 H 1.100384 2.183057 3.489887 3.965389 3.383007 8 H 2.184601 1.103798 2.204763 3.505766 3.798289 9 H 3.037949 2.124608 1.125308 2.164399 3.302440 10 H 3.376469 3.198741 2.164554 1.126637 2.118941 11 H 3.383044 3.794949 3.498569 2.211431 1.100716 12 H 2.170852 3.400415 4.000190 3.458447 2.162612 13 H 3.859262 3.334871 2.174804 1.123474 2.163095 14 H 3.394679 2.157507 1.125178 2.176390 3.244794 15 C 4.171177 3.697224 3.348837 2.945791 2.862444 16 C 3.004503 2.914853 3.127119 2.828295 2.155699 17 C 2.621143 2.185202 2.845486 3.250131 2.918388 18 C 3.753343 2.803526 2.965782 3.622671 3.826778 19 H 3.365023 3.676910 4.023431 3.494714 2.400113 20 H 2.592694 2.454873 3.543581 4.083004 3.572204 21 O 5.150536 4.744881 4.150370 3.414302 3.393156 22 O 4.491194 3.361499 3.556582 4.521579 4.915203 23 O 4.508794 3.635035 3.262958 3.443826 3.778535 6 7 8 9 10 6 C 0.000000 7 H 2.168619 0.000000 8 H 3.405934 2.533665 0.000000 9 H 3.546369 3.876813 2.570735 0.000000 10 H 2.914537 4.390900 4.155474 2.255918 0.000000 11 H 2.157290 4.296037 4.877592 4.255441 2.626536 12 H 1.097802 2.506762 4.318639 4.588160 3.752613 13 H 3.401737 4.959247 4.220093 2.845587 1.802381 14 H 3.814237 4.322931 2.509946 1.798317 2.942122 15 C 3.809038 5.090467 4.368316 4.427483 4.008313 16 C 2.645420 3.804952 3.664096 4.233689 3.882836 17 C 2.959418 3.244498 2.578255 3.896077 4.310149 18 C 4.185923 4.434688 2.884131 3.946320 4.704357 19 H 2.697532 4.012198 4.466501 5.082483 4.417962 20 H 3.186838 2.832928 2.579879 4.471255 5.056308 21 O 4.558436 6.118139 5.485201 5.134473 4.305813 22 O 5.170037 5.034914 3.036966 4.324720 5.525218 23 O 4.560699 5.369843 3.985541 4.263897 4.517305 11 12 13 14 15 11 H 0.000000 12 H 2.497414 0.000000 13 H 2.483531 4.311067 0.000000 14 H 4.105750 4.905583 2.289553 0.000000 15 C 3.029822 4.539294 2.485600 3.060826 0.000000 16 C 2.542577 3.277778 2.941982 3.249896 1.490329 17 C 3.656481 3.718180 3.556440 2.854699 2.326538 18 C 4.529402 5.070732 3.594685 2.396243 2.279670 19 H 2.438373 2.956631 3.658101 4.290048 2.244094 20 H 4.333234 3.755491 4.549797 3.679593 3.353896 21 O 3.197369 5.194285 2.641913 3.847507 1.220605 22 O 5.689207 6.082158 4.497405 2.802977 3.406854 23 O 4.214816 5.435505 2.988511 2.557247 1.409187 16 17 18 19 20 16 C 0.000000 17 C 1.409283 0.000000 18 C 2.332595 1.486252 0.000000 19 H 1.093472 2.232579 3.333166 0.000000 20 H 2.233235 1.091867 2.250764 2.692385 0.000000 21 O 2.504523 3.535457 3.406991 2.931747 4.544023 22 O 3.540812 2.501934 1.220367 4.515697 2.930802 23 O 2.362991 2.356945 1.410012 3.329856 3.350447 21 22 23 21 O 0.000000 22 O 4.438224 0.000000 23 O 2.233728 2.235050 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.231233 -0.931835 -0.568647 2 6 0 -1.233991 -1.400865 0.299606 3 6 0 -0.858926 -0.612422 1.508187 4 6 0 -1.100710 0.878222 1.353433 5 6 0 -1.504080 1.271580 -0.029292 6 6 0 -2.356219 0.447592 -0.744191 7 1 0 -2.784403 -1.624187 -1.220948 8 1 0 -0.967213 -2.471563 0.327997 9 1 0 -1.470286 -0.995553 2.371766 10 1 0 -1.936007 1.187214 2.043444 11 1 0 -1.451023 2.345821 -0.263310 12 1 0 -2.991848 0.853255 -1.542052 13 1 0 -0.190334 1.449926 1.679873 14 1 0 0.216595 -0.800960 1.779725 15 6 0 1.348226 1.186533 -0.254467 16 6 0 0.253256 0.664963 -1.120541 17 6 0 0.334062 -0.741161 -1.071928 18 6 0 1.502786 -1.087655 -0.221650 19 1 0 -0.094557 1.256543 -1.971857 20 1 0 -0.026050 -1.431605 -1.837292 21 8 0 1.728140 2.298980 0.074173 22 8 0 2.042940 -2.127847 0.118246 23 8 0 2.075932 0.101541 0.273781 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2221943 0.8792692 0.6752521 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5737501917 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\Regioselectivity\Exo\guess3 frozen\distance2\KK_exo_distance2_frozen2_DER.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998879 0.033562 0.000699 -0.033385 Ang= 5.43 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.495437732775E-01 A.U. after 15 cycles NFock= 14 Conv=0.66D-08 -V/T= 0.9989 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 0.005391494 -0.006615938 0.004917493 2 6 -0.005231504 0.003597554 -0.005767449 3 6 -0.000721570 -0.002377859 -0.001496681 4 6 0.000033828 0.002915796 -0.000796235 5 6 0.007678930 0.006500298 0.009776606 6 6 -0.005827581 -0.006795741 -0.005817841 7 1 0.000736433 -0.000361431 0.001020311 8 1 -0.000864327 0.001369417 -0.000665697 9 1 -0.000506053 -0.000623564 -0.000075817 10 1 0.000235499 0.000634445 -0.000133179 11 1 0.000890099 0.001475089 0.000867287 12 1 -0.001302006 0.000164732 -0.001038821 13 1 0.000142519 0.000447924 -0.000997768 14 1 -0.000584243 -0.000371911 -0.000200247 15 6 -0.000283875 0.000797002 0.000176583 16 6 0.001390590 0.000840808 -0.001009964 17 6 -0.001023061 -0.001215583 0.000700950 18 6 -0.000469452 0.000381726 0.000410587 19 1 -0.000793921 -0.000073660 0.000293252 20 1 0.000477703 -0.000329861 -0.000171216 21 8 0.000102024 -0.000290530 -0.000155715 22 8 -0.000010193 -0.000110338 0.000201075 23 8 0.000538666 0.000041623 -0.000037513 ------------------------------------------------------------------- Cartesian Forces: Max 0.009776606 RMS 0.002752111 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011722784 RMS 0.001413951 Search for a saddle point. Step number 32 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 17 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07544 0.00116 0.00359 0.00694 0.00871 Eigenvalues --- 0.01404 0.01847 0.02000 0.02012 0.02329 Eigenvalues --- 0.02677 0.03048 0.03278 0.03694 0.03937 Eigenvalues --- 0.04019 0.04441 0.04996 0.05315 0.05522 Eigenvalues --- 0.06473 0.06961 0.07261 0.07507 0.08232 Eigenvalues --- 0.08589 0.08690 0.09348 0.09753 0.10450 Eigenvalues --- 0.11870 0.12902 0.13123 0.14889 0.15084 Eigenvalues --- 0.15755 0.20276 0.22512 0.24996 0.25071 Eigenvalues --- 0.28121 0.29785 0.31176 0.31194 0.31199 Eigenvalues --- 0.31284 0.31636 0.32382 0.33372 0.33386 Eigenvalues --- 0.33823 0.33917 0.33933 0.33997 0.34954 Eigenvalues --- 0.36359 0.40754 0.43380 0.48105 0.52899 Eigenvalues --- 0.65207 0.94945 0.99722 Eigenvectors required to have negative eigenvalues: R15 R6 R20 D77 D75 1 0.57512 0.55107 -0.15654 0.14710 -0.13637 D64 D67 D83 D1 R13 1 -0.12772 -0.12296 0.11995 -0.11556 -0.11521 RFO step: Lambda0=8.726009450D-07 Lambda=-1.37334860D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03923610 RMS(Int)= 0.00064446 Iteration 2 RMS(Cart)= 0.00083758 RMS(Int)= 0.00017472 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00017472 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65124 -0.00915 0.00000 -0.02223 -0.02217 2.62908 R2 2.63835 0.00153 0.00000 0.00215 0.00231 2.64066 R3 2.07942 -0.00087 0.00000 -0.00218 -0.00218 2.07724 R4 2.81752 -0.00053 0.00000 -0.00248 -0.00253 2.81499 R5 2.08588 -0.00145 0.00000 -0.00356 -0.00356 2.08232 R6 4.12943 -0.00020 0.00000 -0.02030 -0.02030 4.10913 R7 2.86867 0.00337 0.00000 0.00986 0.00981 2.87848 R8 2.12652 0.00046 0.00000 0.00150 0.00150 2.12802 R9 2.12628 -0.00049 0.00000 -0.00176 -0.00176 2.12452 R10 2.82156 -0.00320 0.00000 -0.00742 -0.00742 2.81414 R11 2.12904 -0.00008 0.00000 -0.00045 -0.00045 2.12859 R12 2.12306 -0.00003 0.00000 0.00064 0.00064 2.12370 R13 2.61587 0.01172 0.00000 0.02514 0.02523 2.64110 R14 2.08005 0.00146 0.00000 0.00342 0.00342 2.08348 R15 4.07368 -0.00004 0.00000 0.02250 0.02244 4.09612 R16 2.07455 0.00150 0.00000 0.00373 0.00373 2.07828 R17 2.81631 -0.00006 0.00000 -0.00245 -0.00246 2.81386 R18 2.30661 -0.00026 0.00000 -0.00034 -0.00034 2.30627 R19 2.66298 0.00015 0.00000 0.00046 0.00048 2.66345 R20 2.66316 0.00145 0.00000 0.00225 0.00213 2.66529 R21 2.06636 -0.00004 0.00000 -0.00098 -0.00098 2.06538 R22 2.80861 0.00020 0.00000 0.00249 0.00248 2.81109 R23 2.06333 0.00013 0.00000 0.00100 0.00100 2.06433 R24 2.30616 0.00014 0.00000 0.00005 0.00005 2.30621 R25 2.66454 0.00041 0.00000 -0.00075 -0.00073 2.66380 A1 2.06207 0.00146 0.00000 0.00021 0.00001 2.06208 A2 2.11045 -0.00169 0.00000 -0.00418 -0.00408 2.10637 A3 2.09684 0.00025 0.00000 0.00486 0.00495 2.10179 A4 2.09864 0.00110 0.00000 -0.00252 -0.00271 2.09593 A5 2.10831 -0.00143 0.00000 -0.00619 -0.00616 2.10215 A6 1.59150 0.00136 0.00000 0.01538 0.01530 1.60680 A7 2.01674 0.00020 0.00000 0.00297 0.00302 2.01976 A8 1.74022 -0.00122 0.00000 0.00100 0.00081 1.74103 A9 1.70677 0.00012 0.00000 -0.00141 -0.00118 1.70559 A10 1.97857 0.00173 0.00000 0.00596 0.00536 1.98394 A11 1.88111 -0.00108 0.00000 -0.00627 -0.00606 1.87505 A12 1.92567 -0.00066 0.00000 -0.00520 -0.00508 1.92059 A13 1.90289 0.00026 0.00000 0.00400 0.00426 1.90716 A14 1.91919 -0.00059 0.00000 -0.00020 -0.00009 1.91910 A15 1.85152 0.00026 0.00000 0.00146 0.00135 1.85287 A16 1.97810 -0.00139 0.00000 0.00057 -0.00002 1.97808 A17 1.90177 0.00032 0.00000 0.00363 0.00397 1.90574 A18 1.91878 0.00136 0.00000 0.00405 0.00405 1.92283 A19 1.86986 0.00043 0.00000 0.00027 0.00037 1.87023 A20 1.93257 -0.00051 0.00000 -0.00737 -0.00711 1.92546 A21 1.85799 -0.00016 0.00000 -0.00118 -0.00128 1.85670 A22 2.08031 -0.00147 0.00000 0.00247 0.00222 2.08253 A23 2.02749 -0.00016 0.00000 -0.00221 -0.00221 2.02528 A24 1.74612 0.00073 0.00000 -0.00623 -0.00648 1.73964 A25 2.09533 0.00182 0.00000 0.00897 0.00897 2.10431 A26 1.64375 -0.00128 0.00000 -0.01529 -0.01533 1.62842 A27 1.69886 0.00017 0.00000 0.00015 0.00042 1.69928 A28 2.05791 -0.00139 0.00000 0.00377 0.00360 2.06151 A29 2.10402 -0.00002 0.00000 -0.00412 -0.00404 2.09998 A30 2.10809 0.00139 0.00000 0.00114 0.00121 2.10930 A31 2.35196 0.00027 0.00000 0.00164 0.00167 2.35363 A32 1.90476 -0.00021 0.00000 -0.00074 -0.00081 1.90395 A33 2.02646 -0.00006 0.00000 -0.00090 -0.00086 2.02560 A34 1.77857 -0.00093 0.00000 -0.01682 -0.01660 1.76198 A35 1.88604 0.00008 0.00000 -0.00469 -0.00532 1.88072 A36 1.55336 0.00050 0.00000 0.00084 0.00118 1.55454 A37 1.86190 0.00048 0.00000 0.00348 0.00350 1.86541 A38 2.09070 0.00000 0.00000 0.00493 0.00479 2.09549 A39 2.19554 -0.00036 0.00000 0.00224 0.00217 2.19771 A40 1.85639 0.00043 0.00000 0.01238 0.01176 1.86815 A41 1.70602 0.00064 0.00000 0.01358 0.01395 1.71998 A42 1.58319 -0.00084 0.00000 -0.00481 -0.00459 1.57859 A43 1.87280 -0.00079 0.00000 -0.00403 -0.00414 1.86866 A44 2.19919 0.00058 0.00000 -0.00080 -0.00080 2.19839 A45 2.10941 0.00018 0.00000 -0.00461 -0.00469 2.10473 A46 2.35478 -0.00012 0.00000 -0.00128 -0.00124 2.35354 A47 1.90079 0.00039 0.00000 0.00236 0.00227 1.90306 A48 2.02762 -0.00027 0.00000 -0.00107 -0.00103 2.02659 A49 1.88362 0.00013 0.00000 -0.00001 -0.00009 1.88352 D1 0.58361 -0.00007 0.00000 0.00871 0.00857 0.59218 D2 -2.93781 -0.00041 0.00000 -0.00826 -0.00822 -2.94603 D3 -1.19600 0.00038 0.00000 -0.00132 -0.00114 -1.19714 D4 -2.73567 0.00014 0.00000 0.01491 0.01476 -2.72091 D5 0.02611 -0.00020 0.00000 -0.00206 -0.00203 0.02407 D6 1.76792 0.00059 0.00000 0.00488 0.00504 1.77296 D7 -0.02173 0.00007 0.00000 0.00848 0.00852 -0.01322 D8 2.94756 0.00007 0.00000 0.01370 0.01374 2.96130 D9 -2.98708 0.00006 0.00000 0.00328 0.00330 -2.98378 D10 -0.01779 0.00006 0.00000 0.00850 0.00852 -0.00927 D11 -0.47758 -0.00117 0.00000 -0.05103 -0.05109 -0.52867 D12 1.63013 -0.00051 0.00000 -0.04660 -0.04656 1.58357 D13 -2.63875 -0.00116 0.00000 -0.05115 -0.05099 -2.68974 D14 3.02478 -0.00049 0.00000 -0.03306 -0.03320 2.99158 D15 -1.15069 0.00017 0.00000 -0.02863 -0.02867 -1.17937 D16 0.86361 -0.00048 0.00000 -0.03318 -0.03311 0.83050 D17 1.21758 -0.00004 0.00000 -0.03285 -0.03316 1.18442 D18 -2.95789 0.00062 0.00000 -0.02841 -0.02864 -2.98653 D19 -0.94359 -0.00002 0.00000 -0.03296 -0.03307 -0.97666 D20 1.13896 0.00126 0.00000 -0.04124 -0.04139 1.09757 D21 3.07031 0.00075 0.00000 -0.03744 -0.03748 3.03283 D22 -1.09592 0.00085 0.00000 -0.04159 -0.04166 -1.13759 D23 -0.97242 0.00000 0.00000 -0.04205 -0.04205 -1.01447 D24 0.95893 -0.00051 0.00000 -0.03824 -0.03814 0.92079 D25 3.07588 -0.00041 0.00000 -0.04239 -0.04232 3.03356 D26 -3.02691 0.00005 0.00000 -0.04502 -0.04509 -3.07200 D27 -1.09556 -0.00045 0.00000 -0.04122 -0.04118 -1.13674 D28 1.02139 -0.00035 0.00000 -0.04537 -0.04536 0.97603 D29 -0.12419 -0.00023 0.00000 0.06444 0.06456 -0.05964 D30 1.95587 -0.00036 0.00000 0.06763 0.06774 2.02361 D31 -2.29729 0.00041 0.00000 0.07058 0.07079 -2.22650 D32 -2.21956 -0.00016 0.00000 0.06574 0.06575 -2.15380 D33 -0.13950 -0.00028 0.00000 0.06893 0.06894 -0.07056 D34 1.89053 0.00048 0.00000 0.07188 0.07199 1.96252 D35 2.04051 -0.00029 0.00000 0.06181 0.06174 2.10224 D36 -2.16262 -0.00042 0.00000 0.06500 0.06493 -2.09769 D37 -0.13259 0.00035 0.00000 0.06795 0.06798 -0.06462 D38 0.67251 -0.00146 0.00000 -0.05752 -0.05734 0.61517 D39 -2.88757 -0.00050 0.00000 -0.03252 -0.03230 -2.91987 D40 -1.08311 0.00004 0.00000 -0.03642 -0.03599 -1.11910 D41 -1.42578 -0.00130 0.00000 -0.06257 -0.06254 -1.48832 D42 1.29732 -0.00035 0.00000 -0.03757 -0.03750 1.25983 D43 3.10179 0.00019 0.00000 -0.04147 -0.04119 3.06060 D44 2.83812 -0.00109 0.00000 -0.05746 -0.05751 2.78061 D45 -0.72196 -0.00014 0.00000 -0.03246 -0.03247 -0.75444 D46 1.08250 0.00041 0.00000 -0.03636 -0.03617 1.04633 D47 -0.61695 -0.00003 0.00000 0.01345 0.01367 -0.60328 D48 2.69736 0.00013 0.00000 0.00876 0.00896 2.70632 D49 2.95961 -0.00049 0.00000 -0.00975 -0.00972 2.94989 D50 -0.00926 -0.00034 0.00000 -0.01444 -0.01443 -0.02369 D51 1.19742 -0.00025 0.00000 -0.00237 -0.00249 1.19493 D52 -1.77145 -0.00010 0.00000 -0.00706 -0.00720 -1.77865 D53 -0.78665 -0.00047 0.00000 -0.03681 -0.03683 -0.82348 D54 1.17100 -0.00032 0.00000 -0.04201 -0.04195 1.12905 D55 -2.88581 -0.00049 0.00000 -0.04034 -0.04036 -2.92617 D56 -2.89218 0.00123 0.00000 -0.03437 -0.03427 -2.92646 D57 -0.93453 0.00138 0.00000 -0.03956 -0.03939 -0.97393 D58 1.29184 0.00121 0.00000 -0.03789 -0.03780 1.25404 D59 1.27837 -0.00041 0.00000 -0.04058 -0.04057 1.23780 D60 -3.04716 -0.00026 0.00000 -0.04577 -0.04569 -3.09285 D61 -0.82078 -0.00043 0.00000 -0.04411 -0.04410 -0.86489 D62 -1.14929 -0.00016 0.00000 -0.01586 -0.01624 -1.16554 D63 -3.12501 -0.00003 0.00000 -0.00492 -0.00475 -3.12976 D64 0.52183 -0.00013 0.00000 -0.02357 -0.02353 0.49829 D65 1.99472 -0.00014 0.00000 -0.01596 -0.01645 1.97827 D66 0.01900 -0.00001 0.00000 -0.00503 -0.00496 0.01404 D67 -2.61734 -0.00010 0.00000 -0.02368 -0.02374 -2.64109 D68 0.00695 -0.00007 0.00000 -0.01053 -0.01068 -0.00373 D69 -3.13273 -0.00005 0.00000 -0.01062 -0.01085 3.13961 D70 -0.12500 0.00148 0.00000 0.05581 0.05593 -0.06907 D71 -1.93676 0.00089 0.00000 0.03734 0.03731 -1.89946 D72 1.67717 0.00099 0.00000 0.05917 0.05908 1.73624 D73 1.77598 0.00067 0.00000 0.03625 0.03640 1.81238 D74 -0.03578 0.00008 0.00000 0.01778 0.01777 -0.01801 D75 -2.70503 0.00018 0.00000 0.03961 0.03954 -2.66549 D76 -1.91000 0.00093 0.00000 0.05739 0.05762 -1.85238 D77 2.56143 0.00034 0.00000 0.03892 0.03899 2.60042 D78 -0.10782 0.00044 0.00000 0.06075 0.06076 -0.04706 D79 1.26726 -0.00046 0.00000 -0.04343 -0.04305 1.22421 D80 -1.87645 -0.00064 0.00000 -0.04245 -0.04199 -1.91844 D81 -3.09802 0.00004 0.00000 -0.02594 -0.02611 -3.12412 D82 0.04146 -0.00014 0.00000 -0.02497 -0.02505 0.01641 D83 -0.39955 0.00010 0.00000 -0.04519 -0.04521 -0.44476 D84 2.73992 -0.00007 0.00000 -0.04421 -0.04415 2.69577 D85 -0.02928 0.00011 0.00000 0.02155 0.02174 -0.00755 D86 3.11064 -0.00004 0.00000 0.02232 0.02257 3.13321 Item Value Threshold Converged? Maximum Force 0.011723 0.000450 NO RMS Force 0.001414 0.000300 NO Maximum Displacement 0.179297 0.001800 NO RMS Displacement 0.039213 0.001200 NO Predicted change in Energy=-7.827062D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.313971 -0.716603 -0.649999 2 6 0 -1.372182 -1.348090 0.156118 3 6 0 -0.955833 -0.727488 1.444724 4 6 0 -1.016643 0.794508 1.438326 5 6 0 -1.403552 1.363862 0.117801 6 6 0 -2.327015 0.680432 -0.678099 7 1 0 -2.916898 -1.293400 -1.365603 8 1 0 -1.202502 -2.433546 0.071183 9 1 0 -1.640242 -1.123436 2.246541 10 1 0 -1.785869 1.137483 2.186281 11 1 0 -1.253174 2.449262 -0.004102 12 1 0 -2.934496 1.215112 -1.422810 13 1 0 -0.033873 1.223005 1.775244 14 1 0 0.079279 -1.068990 1.720137 15 6 0 1.421792 1.101086 -0.183123 16 6 0 0.289565 0.713853 -1.069305 17 6 0 0.267900 -0.695689 -1.113833 18 6 0 1.400073 -1.176353 -0.277176 19 1 0 -0.035192 1.385648 -1.867907 20 1 0 -0.114362 -1.305706 -1.935470 21 8 0 1.884302 2.160018 0.209545 22 8 0 1.848125 -2.272784 0.016837 23 8 0 2.069638 -0.064579 0.272991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391247 0.000000 3 C 2.496502 1.489630 0.000000 4 C 2.885761 2.522140 1.523224 0.000000 5 C 2.397230 2.712405 2.516927 1.489177 0.000000 6 C 1.397378 2.392180 2.892880 2.491855 1.397612 7 H 1.099230 2.169049 3.473323 3.978988 3.398786 8 H 2.168723 1.101916 2.204108 3.510549 3.803012 9 H 3.001561 2.119480 1.126100 2.172693 3.282409 10 H 3.429433 3.235857 2.171862 1.126400 2.115661 11 H 3.400761 3.802594 3.504177 2.207886 1.102528 12 H 2.171131 3.391732 3.988929 3.470038 2.177016 13 H 3.852626 3.320116 2.182585 1.123816 2.154757 14 H 3.386645 2.151927 1.124248 2.180158 3.268798 15 C 4.180656 3.730930 3.412721 2.944326 2.853449 16 C 3.000070 2.917992 3.154175 2.828586 2.167575 17 C 2.623288 2.174459 2.836326 3.222461 2.924453 18 C 3.760916 2.811163 2.952408 3.559179 3.803816 19 H 3.331005 3.654798 4.035648 3.499125 2.411622 20 H 2.614911 2.441035 3.531022 4.075231 3.606179 21 O 5.161323 4.786895 4.234351 3.433658 3.384119 22 O 4.493263 3.353332 3.505564 4.431231 4.879426 23 O 4.526927 3.675212 3.311477 3.408983 3.758667 6 7 8 9 10 6 C 0.000000 7 H 2.171782 0.000000 8 H 3.394526 2.510665 0.000000 9 H 3.504157 3.834883 2.576856 0.000000 10 H 2.950662 4.450202 4.191206 2.266405 0.000000 11 H 2.176274 4.316154 4.883651 4.240211 2.608123 12 H 1.099777 2.509226 4.306335 4.539607 3.788259 13 H 3.401732 4.950662 4.199986 2.882418 1.801599 14 H 3.821291 4.306881 2.494799 1.799117 2.926533 15 C 3.804668 5.094708 4.409672 4.497535 3.988043 16 C 2.645874 3.794505 3.665119 4.253778 3.884035 17 C 2.969370 3.250168 2.566416 3.887942 4.297585 18 C 4.183249 4.453607 2.911235 3.951641 4.644641 19 H 2.676831 3.966591 4.439474 5.079407 4.422997 20 H 3.228244 2.859914 2.546120 4.455418 5.074637 21 O 4.551074 6.120352 5.536094 5.229994 4.292228 22 O 5.161029 5.057251 3.055344 4.296660 5.435285 23 O 4.559624 5.390782 4.044704 4.333508 4.468844 11 12 13 14 15 11 H 0.000000 12 H 2.522439 0.000000 13 H 2.481224 4.317548 0.000000 14 H 4.138421 4.917121 2.295448 0.000000 15 C 3.000845 4.530680 2.443158 3.183389 0.000000 16 C 2.554672 3.281889 2.907801 3.317188 1.489028 17 C 3.665500 3.741921 3.481267 2.864666 2.329396 18 C 4.501041 5.081345 3.467787 2.396932 2.279483 19 H 2.467493 2.938223 3.646780 4.348841 2.245501 20 H 4.373427 3.817132 4.491130 3.668377 3.350095 21 O 3.158015 5.174769 2.647414 3.995809 1.220427 22 O 5.649444 6.091918 4.342171 2.734806 3.406573 23 O 4.175794 5.436424 2.887801 2.657931 1.409439 16 17 18 19 20 16 C 0.000000 17 C 1.410412 0.000000 18 C 2.331002 1.487564 0.000000 19 H 1.092951 2.234381 3.339799 0.000000 20 H 2.234282 1.092398 2.249485 2.693366 0.000000 21 O 2.504004 3.538240 3.406280 2.932561 4.539492 22 O 3.539606 2.502549 1.220392 4.525845 2.932252 23 O 2.361435 2.359627 1.409625 3.334204 3.344780 21 22 23 21 O 0.000000 22 O 4.437136 0.000000 23 O 2.233206 2.234021 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.269214 -0.826324 -0.610936 2 6 0 -1.301838 -1.377839 0.223080 3 6 0 -0.908839 -0.676196 1.476973 4 6 0 -1.030416 0.839859 1.393267 5 6 0 -1.441582 1.325221 0.046784 6 6 0 -2.338100 0.565827 -0.710114 7 1 0 -2.849602 -1.462444 -1.294169 8 1 0 -1.089045 -2.458593 0.192965 9 1 0 -1.575778 -1.057654 2.300249 10 1 0 -1.811699 1.189647 2.125403 11 1 0 -1.334856 2.408113 -0.130760 12 1 0 -2.967483 1.037187 -1.479014 13 1 0 -0.065086 1.323794 1.704564 14 1 0 0.139469 -0.961699 1.765887 15 6 0 1.391586 1.160171 -0.250010 16 6 0 0.274514 0.683431 -1.111446 17 6 0 0.309119 -0.726290 -1.084046 18 6 0 1.460743 -1.118156 -0.227863 19 1 0 -0.077924 1.300129 -1.942117 20 1 0 -0.049600 -1.392182 -1.872235 21 8 0 1.811962 2.255342 0.086629 22 8 0 1.952647 -2.179438 0.120085 23 8 0 2.086114 0.046030 0.262672 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2207553 0.8803430 0.6748699 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5204790497 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\Regioselectivity\Exo\guess3 frozen\distance2\KK_exo_distance2_frozen2_DER.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999742 -0.014482 -0.000554 0.017495 Ang= -2.60 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.502330542737E-01 A.U. after 15 cycles NFock= 14 Conv=0.30D-08 -V/T= 0.9989 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 -0.001734621 0.002508831 -0.001292096 2 6 0.001865802 -0.001167286 0.001458908 3 6 0.000253471 0.000494402 0.000540054 4 6 -0.000237493 -0.000914659 -0.000048176 5 6 -0.001926876 -0.001833709 -0.002330905 6 6 0.001844218 0.001619088 0.001378136 7 1 -0.000275862 0.000028540 -0.000293056 8 1 0.000217834 -0.000443925 -0.000061625 9 1 -0.000153983 0.000331014 -0.000132368 10 1 0.000214212 -0.000128394 0.000152914 11 1 -0.000337593 -0.000420347 0.000099335 12 1 0.000255578 0.000014669 0.000373111 13 1 0.000062643 -0.000285382 -0.000151160 14 1 -0.000029989 0.000056828 0.000338453 15 6 -0.000104558 -0.000078336 -0.000220573 16 6 -0.000015695 -0.000123088 -0.000573992 17 6 0.000429429 0.000465547 0.000313006 18 6 -0.000041122 0.000125681 -0.000163625 19 1 -0.000435341 -0.000098199 0.000135273 20 1 0.000091793 -0.000118335 0.000137432 21 8 0.000203131 0.000280327 -0.000107398 22 8 0.000160567 -0.000297683 0.000030278 23 8 -0.000305546 -0.000015583 0.000418074 ------------------------------------------------------------------- Cartesian Forces: Max 0.002508831 RMS 0.000789225 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003240551 RMS 0.000417015 Search for a saddle point. Step number 33 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 7 12 13 14 16 17 18 24 25 26 27 28 29 30 31 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07558 -0.00102 0.00390 0.00744 0.00865 Eigenvalues --- 0.01389 0.01847 0.01980 0.02013 0.02328 Eigenvalues --- 0.02678 0.03056 0.03305 0.03691 0.03948 Eigenvalues --- 0.03974 0.04435 0.04979 0.05316 0.05498 Eigenvalues --- 0.06496 0.06965 0.07274 0.07497 0.08270 Eigenvalues --- 0.08598 0.08699 0.09415 0.09726 0.10476 Eigenvalues --- 0.11879 0.12978 0.13076 0.14915 0.15094 Eigenvalues --- 0.15773 0.20320 0.22524 0.24996 0.25072 Eigenvalues --- 0.28144 0.29837 0.31176 0.31194 0.31199 Eigenvalues --- 0.31287 0.31638 0.32385 0.33375 0.33389 Eigenvalues --- 0.33825 0.33917 0.33934 0.33998 0.34992 Eigenvalues --- 0.36722 0.41410 0.43380 0.48146 0.53035 Eigenvalues --- 0.65272 0.94946 0.99777 Eigenvectors required to have negative eigenvalues: R15 R6 R20 D77 D75 1 0.57789 0.54904 -0.15666 0.14790 -0.13573 D64 D67 R13 D83 D47 1 -0.12810 -0.12273 -0.11924 0.11749 0.11645 RFO step: Lambda0=1.674970758D-08 Lambda=-1.53314430D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07971592 RMS(Int)= 0.00297006 Iteration 2 RMS(Cart)= 0.00363733 RMS(Int)= 0.00066487 Iteration 3 RMS(Cart)= 0.00000547 RMS(Int)= 0.00066485 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00066485 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62908 0.00284 0.00000 0.03242 0.03289 2.66197 R2 2.64066 -0.00068 0.00000 -0.00433 -0.00342 2.63724 R3 2.07724 0.00033 0.00000 0.00264 0.00264 2.07989 R4 2.81499 0.00011 0.00000 0.00623 0.00598 2.82097 R5 2.08232 0.00048 0.00000 0.00526 0.00526 2.08758 R6 4.10913 -0.00001 0.00000 -0.07199 -0.07217 4.03696 R7 2.87848 -0.00107 0.00000 -0.01408 -0.01459 2.86388 R8 2.12802 -0.00012 0.00000 -0.00034 -0.00034 2.12768 R9 2.12452 0.00004 0.00000 -0.00143 -0.00143 2.12309 R10 2.81414 0.00053 0.00000 0.00244 0.00225 2.81639 R11 2.12859 -0.00008 0.00000 -0.00205 -0.00205 2.12654 R12 2.12370 -0.00010 0.00000 0.00016 0.00016 2.12387 R13 2.64110 -0.00324 0.00000 -0.03363 -0.03324 2.60786 R14 2.08348 -0.00047 0.00000 -0.00441 -0.00441 2.07906 R15 4.09612 -0.00004 0.00000 0.05809 0.05804 4.15416 R16 2.07828 -0.00039 0.00000 -0.00317 -0.00317 2.07510 R17 2.81386 -0.00002 0.00000 -0.00667 -0.00661 2.80724 R18 2.30627 0.00029 0.00000 0.00144 0.00144 2.30772 R19 2.66345 0.00011 0.00000 0.00389 0.00385 2.66730 R20 2.66529 -0.00032 0.00000 -0.00400 -0.00431 2.66098 R21 2.06538 -0.00003 0.00000 -0.00264 -0.00264 2.06274 R22 2.81109 -0.00001 0.00000 0.00649 0.00648 2.81757 R23 2.06433 -0.00007 0.00000 0.00155 0.00155 2.06588 R24 2.30621 0.00033 0.00000 0.00146 0.00146 2.30766 R25 2.66380 0.00003 0.00000 -0.00235 -0.00243 2.66137 A1 2.06208 -0.00042 0.00000 -0.00531 -0.00615 2.05593 A2 2.10637 0.00046 0.00000 0.00958 0.00997 2.11634 A3 2.10179 -0.00004 0.00000 -0.00410 -0.00368 2.09810 A4 2.09593 -0.00041 0.00000 -0.02328 -0.02470 2.07123 A5 2.10215 0.00045 0.00000 0.00874 0.00881 2.11096 A6 1.60680 -0.00031 0.00000 0.02172 0.02189 1.62869 A7 2.01976 -0.00001 0.00000 -0.00289 -0.00270 2.01706 A8 1.74103 0.00031 0.00000 0.02733 0.02714 1.76817 A9 1.70559 -0.00003 0.00000 -0.00360 -0.00321 1.70238 A10 1.98394 -0.00053 0.00000 -0.00435 -0.00787 1.97606 A11 1.87505 0.00036 0.00000 -0.00593 -0.00512 1.86994 A12 1.92059 0.00021 0.00000 0.01041 0.01165 1.93224 A13 1.90716 -0.00011 0.00000 -0.00732 -0.00625 1.90090 A14 1.91910 0.00016 0.00000 -0.00053 0.00042 1.91952 A15 1.85287 -0.00006 0.00000 0.00831 0.00780 1.86067 A16 1.97808 0.00052 0.00000 0.00875 0.00536 1.98344 A17 1.90574 -0.00017 0.00000 -0.00105 -0.00023 1.90551 A18 1.92283 -0.00039 0.00000 -0.01026 -0.00922 1.91362 A19 1.87023 -0.00014 0.00000 0.01312 0.01418 1.88441 A20 1.92546 0.00005 0.00000 -0.00429 -0.00332 1.92214 A21 1.85670 0.00011 0.00000 -0.00654 -0.00705 1.84965 A22 2.08253 0.00039 0.00000 0.02596 0.02471 2.10724 A23 2.02528 0.00004 0.00000 -0.00226 -0.00195 2.02333 A24 1.73964 -0.00019 0.00000 -0.02294 -0.02301 1.71663 A25 2.10431 -0.00051 0.00000 -0.01028 -0.00997 2.09434 A26 1.62842 0.00037 0.00000 -0.01573 -0.01566 1.61276 A27 1.69928 -0.00002 0.00000 0.00491 0.00521 1.70449 A28 2.06151 0.00043 0.00000 0.00265 0.00171 2.06323 A29 2.09998 0.00003 0.00000 0.00268 0.00309 2.10307 A30 2.10930 -0.00045 0.00000 -0.00496 -0.00447 2.10483 A31 2.35363 -0.00009 0.00000 0.00181 0.00180 2.35544 A32 1.90395 0.00005 0.00000 -0.00164 -0.00163 1.90232 A33 2.02560 0.00004 0.00000 -0.00016 -0.00017 2.02543 A34 1.76198 0.00015 0.00000 -0.02125 -0.02040 1.74157 A35 1.88072 -0.00004 0.00000 -0.01840 -0.02020 1.86052 A36 1.55454 -0.00015 0.00000 -0.01034 -0.00945 1.54509 A37 1.86541 -0.00012 0.00000 0.00463 0.00443 1.86983 A38 2.09549 0.00003 0.00000 0.01233 0.01163 2.10712 A39 2.19771 0.00014 0.00000 0.00924 0.00884 2.20656 A40 1.86815 -0.00010 0.00000 0.02225 0.02040 1.88855 A41 1.71998 -0.00015 0.00000 0.01902 0.01965 1.73962 A42 1.57859 0.00014 0.00000 0.00196 0.00295 1.58154 A43 1.86866 0.00027 0.00000 -0.00166 -0.00179 1.86687 A44 2.19839 -0.00017 0.00000 -0.01010 -0.01031 2.18808 A45 2.10473 -0.00007 0.00000 -0.00928 -0.00983 2.09490 A46 2.35354 0.00009 0.00000 -0.00134 -0.00136 2.35218 A47 1.90306 -0.00018 0.00000 -0.00178 -0.00192 1.90113 A48 2.02659 0.00009 0.00000 0.00314 0.00310 2.02968 A49 1.88352 -0.00002 0.00000 0.00112 0.00095 1.88447 D1 0.59218 0.00003 0.00000 0.02774 0.02736 0.61954 D2 -2.94603 0.00008 0.00000 -0.02352 -0.02359 -2.96961 D3 -1.19714 -0.00007 0.00000 -0.01337 -0.01255 -1.20969 D4 -2.72091 0.00001 0.00000 0.02838 0.02782 -2.69309 D5 0.02407 0.00006 0.00000 -0.02288 -0.02313 0.00094 D6 1.77296 -0.00009 0.00000 -0.01273 -0.01210 1.76086 D7 -0.01322 0.00001 0.00000 0.01974 0.01955 0.00633 D8 2.96130 0.00007 0.00000 0.02172 0.02139 2.98269 D9 -2.98378 -0.00002 0.00000 0.01770 0.01770 -2.96608 D10 -0.00927 0.00003 0.00000 0.01967 0.01954 0.01027 D11 -0.52867 0.00021 0.00000 -0.11895 -0.11857 -0.64724 D12 1.58357 0.00000 0.00000 -0.13507 -0.13478 1.44879 D13 -2.68974 0.00023 0.00000 -0.12310 -0.12230 -2.81204 D14 2.99158 0.00006 0.00000 -0.07285 -0.07318 2.91840 D15 -1.17937 -0.00016 0.00000 -0.08897 -0.08939 -1.26876 D16 0.83050 0.00008 0.00000 -0.07700 -0.07691 0.75359 D17 1.18442 -0.00007 0.00000 -0.08254 -0.08331 1.10111 D18 -2.98653 -0.00029 0.00000 -0.09866 -0.09952 -3.08605 D19 -0.97666 -0.00005 0.00000 -0.08669 -0.08704 -1.06370 D20 1.09757 -0.00061 0.00000 -0.08477 -0.08520 1.01237 D21 3.03283 -0.00040 0.00000 -0.07306 -0.07320 2.95963 D22 -1.13759 -0.00046 0.00000 -0.08024 -0.08055 -1.21814 D23 -1.01447 -0.00016 0.00000 -0.06971 -0.06953 -1.08400 D24 0.92079 0.00004 0.00000 -0.05800 -0.05754 0.86325 D25 3.03356 -0.00001 0.00000 -0.06518 -0.06489 2.96867 D26 -3.07200 -0.00022 0.00000 -0.07241 -0.07260 3.13859 D27 -1.13674 -0.00001 0.00000 -0.06070 -0.06060 -1.19734 D28 0.97603 -0.00007 0.00000 -0.06789 -0.06795 0.90808 D29 -0.05964 0.00023 0.00000 0.15780 0.15758 0.09794 D30 2.02361 0.00026 0.00000 0.17928 0.17894 2.20254 D31 -2.22650 0.00007 0.00000 0.16490 0.16511 -2.06140 D32 -2.15380 0.00020 0.00000 0.17339 0.17347 -1.98034 D33 -0.07056 0.00023 0.00000 0.19487 0.19482 0.12427 D34 1.96252 0.00004 0.00000 0.18049 0.18099 2.14351 D35 2.10224 0.00024 0.00000 0.16789 0.16743 2.26968 D36 -2.09769 0.00028 0.00000 0.18937 0.18879 -1.90890 D37 -0.06462 0.00009 0.00000 0.17499 0.17496 0.11034 D38 0.61517 0.00029 0.00000 -0.10983 -0.11023 0.50494 D39 -2.91987 -0.00002 0.00000 -0.07706 -0.07694 -2.99681 D40 -1.11910 -0.00014 0.00000 -0.08450 -0.08385 -1.20296 D41 -1.48832 0.00028 0.00000 -0.12284 -0.12319 -1.61150 D42 1.25983 -0.00003 0.00000 -0.09007 -0.08989 1.16993 D43 3.06060 -0.00014 0.00000 -0.09751 -0.09680 2.96379 D44 2.78061 0.00021 0.00000 -0.12017 -0.12097 2.65963 D45 -0.75444 -0.00011 0.00000 -0.08740 -0.08768 -0.84212 D46 1.04633 -0.00022 0.00000 -0.09484 -0.09459 0.95174 D47 -0.60328 0.00000 0.00000 0.01954 0.01965 -0.58363 D48 2.70632 -0.00010 0.00000 0.01678 0.01705 2.72338 D49 2.94989 0.00019 0.00000 -0.01709 -0.01725 2.93264 D50 -0.02369 0.00009 0.00000 -0.01985 -0.01985 -0.04354 D51 1.19493 0.00007 0.00000 -0.01150 -0.01233 1.18260 D52 -1.77865 -0.00003 0.00000 -0.01426 -0.01493 -1.79358 D53 -0.82348 -0.00006 0.00000 -0.05954 -0.06008 -0.88356 D54 1.12905 -0.00015 0.00000 -0.06961 -0.06995 1.05911 D55 -2.92617 -0.00007 0.00000 -0.06791 -0.06833 -2.99450 D56 -2.92646 -0.00052 0.00000 -0.07875 -0.07849 -3.00495 D57 -0.97393 -0.00061 0.00000 -0.08882 -0.08836 -1.06228 D58 1.25404 -0.00053 0.00000 -0.08712 -0.08674 1.16730 D59 1.23780 -0.00007 0.00000 -0.06606 -0.06618 1.17163 D60 -3.09285 -0.00015 0.00000 -0.07614 -0.07604 3.11429 D61 -0.86489 -0.00008 0.00000 -0.07443 -0.07443 -0.93932 D62 -1.16554 -0.00007 0.00000 -0.04694 -0.04800 -1.21354 D63 -3.12976 -0.00004 0.00000 -0.01961 -0.01912 3.13430 D64 0.49829 -0.00016 0.00000 -0.06883 -0.06880 0.42950 D65 1.97827 -0.00013 0.00000 -0.04708 -0.04839 1.92988 D66 0.01404 -0.00010 0.00000 -0.01975 -0.01951 -0.00547 D67 -2.64109 -0.00022 0.00000 -0.06897 -0.06919 -2.71028 D68 -0.00373 0.00014 0.00000 -0.00127 -0.00176 -0.00549 D69 3.13961 0.00009 0.00000 -0.00139 -0.00207 3.13754 D70 -0.06907 -0.00017 0.00000 0.09082 0.09071 0.02164 D71 -1.89946 -0.00007 0.00000 0.06131 0.06103 -1.83843 D72 1.73624 -0.00015 0.00000 0.10672 0.10611 1.84235 D73 1.81238 -0.00008 0.00000 0.06103 0.06122 1.87360 D74 -0.01801 0.00002 0.00000 0.03152 0.03154 0.01353 D75 -2.66549 -0.00005 0.00000 0.07694 0.07662 -2.58887 D76 -1.85238 0.00000 0.00000 0.11496 0.11545 -1.73693 D77 2.60042 0.00010 0.00000 0.08545 0.08577 2.68619 D78 -0.04706 0.00003 0.00000 0.13086 0.13085 0.08379 D79 1.22421 0.00007 0.00000 -0.08784 -0.08672 1.13749 D80 -1.91844 0.00015 0.00000 -0.06455 -0.06316 -1.98160 D81 -3.12412 -0.00002 0.00000 -0.05687 -0.05736 3.10171 D82 0.01641 0.00006 0.00000 -0.03359 -0.03380 -0.01739 D83 -0.44476 0.00001 0.00000 -0.09980 -0.09988 -0.54465 D84 2.69577 0.00009 0.00000 -0.07651 -0.07633 2.61944 D85 -0.00755 -0.00012 0.00000 0.02104 0.02147 0.01392 D86 3.13321 -0.00006 0.00000 0.03943 0.04012 -3.10985 Item Value Threshold Converged? Maximum Force 0.003241 0.000450 NO RMS Force 0.000417 0.000300 NO Maximum Displacement 0.332713 0.001800 NO RMS Displacement 0.079689 0.001200 NO Predicted change in Energy=-1.113467D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.313797 -0.692206 -0.681581 2 6 0 -1.363124 -1.357789 0.116870 3 6 0 -1.007983 -0.774165 1.444155 4 6 0 -0.961684 0.740617 1.437714 5 6 0 -1.406701 1.346712 0.150931 6 6 0 -2.327109 0.702960 -0.650872 7 1 0 -2.914599 -1.235543 -1.426701 8 1 0 -1.195967 -2.444906 0.013928 9 1 0 -1.793808 -1.112167 2.176226 10 1 0 -1.627136 1.134278 2.255357 11 1 0 -1.255493 2.432025 0.052678 12 1 0 -2.942818 1.270165 -1.361505 13 1 0 0.076994 1.087915 1.690080 14 1 0 -0.029233 -1.186597 1.810457 15 6 0 1.411693 1.157184 -0.261309 16 6 0 0.277632 0.701252 -1.105598 17 6 0 0.281720 -0.706653 -1.080693 18 6 0 1.411839 -1.122913 -0.201706 19 1 0 -0.112555 1.334241 -1.904706 20 1 0 -0.042275 -1.354951 -1.899142 21 8 0 1.868193 2.244298 0.056649 22 8 0 1.844917 -2.194346 0.192901 23 8 0 2.076166 0.028195 0.264168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408654 0.000000 3 C 2.496121 1.492792 0.000000 4 C 2.893545 2.511790 1.515502 0.000000 5 C 2.381824 2.705067 2.515854 1.490369 0.000000 6 C 1.395568 2.401121 2.882903 2.495595 1.380020 7 H 1.100628 2.191948 3.477049 3.990483 3.380935 8 H 2.192084 1.104700 2.207321 3.497086 3.799940 9 H 2.934930 2.118199 1.125919 2.161166 3.209012 10 H 3.526068 3.294424 2.164151 1.125316 2.126577 11 H 3.379344 3.791886 3.503873 2.205790 1.100192 12 H 2.169992 3.403994 3.974242 3.470005 2.157076 13 H 3.809132 3.245058 2.169100 1.123903 2.153440 14 H 3.416710 2.162593 1.123490 2.173144 3.327026 15 C 4.180449 3.764003 3.534622 2.948411 2.854682 16 C 2.972712 2.902784 3.214172 2.829468 2.198286 17 C 2.626063 2.136269 2.835974 3.159591 2.929842 18 C 3.781026 2.803048 2.947206 3.434247 3.763983 19 H 3.232335 3.591339 4.057344 3.499311 2.429118 20 H 2.661108 2.410177 3.528108 4.046149 3.655604 21 O 5.163049 4.839428 4.394164 3.489498 3.396981 22 O 4.507332 3.316192 3.423681 4.247419 4.807689 23 O 4.548098 3.710978 3.398253 3.333659 3.725811 6 7 8 9 10 6 C 0.000000 7 H 2.169066 0.000000 8 H 3.410352 2.547875 0.000000 9 H 3.401702 3.775246 2.609433 0.000000 10 H 3.020292 4.564117 4.245052 2.254009 0.000000 11 H 2.152443 4.288619 4.877448 4.166598 2.583421 12 H 1.098098 2.506715 4.329556 4.417156 3.851127 13 H 3.377567 4.905345 4.112267 2.928583 1.796036 14 H 3.861192 4.336696 2.484377 1.803622 2.852664 15 C 3.786387 5.079379 4.455412 4.622420 3.945708 16 C 2.644136 3.747615 3.650088 4.283657 3.887373 17 C 2.996289 3.258206 2.530469 3.883269 4.261688 18 C 4.185128 4.497930 2.931692 3.991347 4.513029 19 H 2.621997 3.831936 4.374573 5.046338 4.431711 20 H 3.318681 2.913367 2.485728 4.442459 5.095872 21 O 4.525137 6.097928 5.601744 5.400806 4.275954 22 O 5.148994 5.118145 3.056434 4.283107 5.233412 23 O 4.547685 5.418838 4.109222 4.464649 4.347723 11 12 13 14 15 11 H 0.000000 12 H 2.489356 0.000000 13 H 2.502646 4.297051 0.000000 14 H 4.205702 4.958427 2.280172 0.000000 15 C 2.972826 4.492768 2.365193 3.444096 0.000000 16 C 2.586049 3.280312 2.829413 3.487337 1.485528 17 C 3.674079 3.792666 3.307502 2.947166 2.328544 18 C 4.451624 5.102450 3.201316 2.475792 2.280875 19 H 2.518490 2.882631 3.608197 4.490435 2.248429 20 H 4.429750 3.948853 4.343309 3.713440 3.332768 21 O 3.129324 5.109395 2.685835 4.295009 1.221190 22 O 5.570952 6.110763 4.017503 2.672916 3.409800 23 O 4.113767 5.419917 2.674494 2.880874 1.411476 16 17 18 19 20 16 C 0.000000 17 C 1.408131 0.000000 18 C 2.330456 1.490993 0.000000 19 H 1.091556 2.236001 3.355829 0.000000 20 H 2.227111 1.093216 2.247127 2.690115 0.000000 21 O 2.502338 3.538157 3.407801 2.932316 4.519911 22 O 3.539346 2.505764 1.221163 4.547810 2.939851 23 O 2.358810 2.359806 1.408338 3.346680 3.328783 21 22 23 21 O 0.000000 22 O 4.440795 0.000000 23 O 2.235492 2.235675 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.314669 -0.625568 -0.699768 2 6 0 -1.375539 -1.337291 0.072107 3 6 0 -1.003125 -0.805613 1.416375 4 6 0 -0.924437 0.707223 1.459752 5 6 0 -1.361092 1.364915 0.195641 6 6 0 -2.298002 0.767784 -0.622949 7 1 0 -2.929691 -1.131036 -1.459789 8 1 0 -1.232069 -2.423713 -0.067405 9 1 0 -1.793316 -1.150873 2.140314 10 1 0 -1.578308 1.087667 2.292849 11 1 0 -1.187050 2.449424 0.132618 12 1 0 -2.904030 1.371173 -1.311768 13 1 0 0.122355 1.023804 1.718905 14 1 0 -0.032091 -1.250673 1.764576 15 6 0 1.451069 1.129229 -0.234948 16 6 0 0.304421 0.725724 -1.088866 17 6 0 0.278464 -0.682002 -1.110481 18 6 0 1.402629 -1.151078 -0.250666 19 1 0 -0.075053 1.392977 -1.864924 20 1 0 -0.062331 -1.295811 -1.948467 21 8 0 1.931896 2.195264 0.116735 22 8 0 1.814117 -2.243957 0.106450 23 8 0 2.093145 -0.030416 0.250054 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2211103 0.8817050 0.6761229 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6868472724 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\Regioselectivity\Exo\guess3 frozen\distance2\KK_exo_distance2_frozen2_DER.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999193 -0.031377 -0.000544 0.025070 Ang= -4.60 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.495755138944E-01 A.U. after 15 cycles NFock= 14 Conv=0.85D-08 -V/T= 0.9989 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 0.006913629 -0.008205216 0.005524655 2 6 -0.007901055 0.004404121 -0.005799853 3 6 -0.001292693 -0.003563544 -0.002295361 4 6 0.000760467 0.004138561 0.000210587 5 6 0.011191275 0.007201827 0.009191080 6 6 -0.008611204 -0.008075249 -0.006869724 7 1 0.001229173 -0.000397699 0.001430050 8 1 -0.001074136 0.002081480 -0.000695003 9 1 0.000099035 -0.001021278 0.000278623 10 1 -0.000847597 0.000607287 -0.000323916 11 1 0.001008099 0.002020470 0.000738568 12 1 -0.001130563 0.000201374 -0.001400564 13 1 0.000218860 0.001143748 0.000530928 14 1 0.000109852 -0.000636225 -0.000835562 15 6 0.001136259 0.001012068 -0.000111883 16 6 -0.001219940 0.003150690 0.001168256 17 6 -0.000016545 -0.003392217 -0.000400950 18 6 -0.000502201 -0.000323324 0.001273849 19 1 0.000671661 -0.000072478 -0.000674112 20 1 -0.000535078 -0.000567670 0.000060777 21 8 -0.000282070 -0.001429806 -0.000368738 22 8 0.000217109 0.001510357 -0.001344224 23 8 -0.000142336 0.000212722 0.000712516 ------------------------------------------------------------------- Cartesian Forces: Max 0.011191275 RMS 0.003421095 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014543782 RMS 0.001786195 Search for a saddle point. Step number 34 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 8 10 11 12 15 16 19 21 23 24 25 26 27 28 29 30 31 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07744 -0.01021 0.00192 0.00604 0.00869 Eigenvalues --- 0.01390 0.01808 0.01965 0.02013 0.02326 Eigenvalues --- 0.02632 0.03029 0.03240 0.03687 0.03931 Eigenvalues --- 0.03988 0.04436 0.04985 0.05353 0.05471 Eigenvalues --- 0.06506 0.06986 0.07253 0.07479 0.08266 Eigenvalues --- 0.08562 0.08678 0.09433 0.09728 0.10464 Eigenvalues --- 0.11882 0.13012 0.13059 0.15027 0.15109 Eigenvalues --- 0.15779 0.20366 0.22581 0.24992 0.25081 Eigenvalues --- 0.28315 0.29894 0.31176 0.31195 0.31202 Eigenvalues --- 0.31329 0.31659 0.32407 0.33376 0.33406 Eigenvalues --- 0.33828 0.33917 0.33936 0.33999 0.35105 Eigenvalues --- 0.37491 0.43372 0.44387 0.48369 0.54196 Eigenvalues --- 0.65376 0.94951 1.00230 Eigenvectors required to have negative eigenvalues: R15 R6 R20 D77 D75 1 0.56670 0.55856 -0.15548 0.14384 -0.14048 D64 D83 D67 D84 R13 1 -0.12949 0.12448 -0.12300 0.12279 -0.12175 RFO step: Lambda0=2.904211146D-05 Lambda=-1.02881829D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06327881 RMS(Int)= 0.00259371 Iteration 2 RMS(Cart)= 0.00340060 RMS(Int)= 0.00075439 Iteration 3 RMS(Cart)= 0.00001067 RMS(Int)= 0.00075433 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00075433 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66197 -0.01142 0.00000 -0.06830 -0.06861 2.59336 R2 2.63724 0.00175 0.00000 0.01170 0.01142 2.64866 R3 2.07989 -0.00144 0.00000 -0.00782 -0.00782 2.07207 R4 2.82097 -0.00072 0.00000 -0.01005 -0.00987 2.81110 R5 2.08758 -0.00215 0.00000 -0.01271 -0.01271 2.07487 R6 4.03696 0.00010 0.00000 0.09054 0.09076 4.12773 R7 2.86388 0.00543 0.00000 0.03512 0.03530 2.89919 R8 2.12768 0.00042 0.00000 0.00283 0.00283 2.13051 R9 2.12309 0.00006 0.00000 0.00166 0.00166 2.12475 R10 2.81639 -0.00190 0.00000 -0.00258 -0.00257 2.81382 R11 2.12654 0.00048 0.00000 0.00318 0.00318 2.12972 R12 2.12387 0.00067 0.00000 0.00651 0.00651 2.13038 R13 2.60786 0.01454 0.00000 0.06364 0.06369 2.67155 R14 2.07906 0.00207 0.00000 0.01097 0.01097 2.09003 R15 4.15416 -0.00069 0.00000 -0.03445 -0.03463 4.11953 R16 2.07510 0.00164 0.00000 0.00719 0.00719 2.08229 R17 2.80724 0.00009 0.00000 0.00327 0.00363 2.81087 R18 2.30772 -0.00147 0.00000 -0.00683 -0.00683 2.30088 R19 2.66730 -0.00029 0.00000 -0.00771 -0.00761 2.65970 R20 2.66098 0.00293 0.00000 0.00108 0.00124 2.66222 R21 2.06274 0.00021 0.00000 0.00285 0.00285 2.06559 R22 2.81757 -0.00007 0.00000 -0.00853 -0.00884 2.80873 R23 2.06588 0.00045 0.00000 -0.00033 -0.00033 2.06555 R24 2.30766 -0.00168 0.00000 -0.00678 -0.00678 2.30088 R25 2.66137 0.00032 0.00000 -0.00631 -0.00659 2.65478 A1 2.05593 0.00220 0.00000 0.00420 0.00372 2.05965 A2 2.11634 -0.00237 0.00000 -0.00324 -0.00300 2.11334 A3 2.09810 0.00020 0.00000 -0.00018 -0.00002 2.09809 A4 2.07123 0.00154 0.00000 0.00863 0.00859 2.07981 A5 2.11096 -0.00177 0.00000 0.01235 0.01157 2.12253 A6 1.62869 0.00109 0.00000 -0.02975 -0.03000 1.59869 A7 2.01706 0.00011 0.00000 -0.00119 -0.00149 2.01556 A8 1.76817 -0.00106 0.00000 0.00645 0.00588 1.77405 A9 1.70238 0.00015 0.00000 -0.02129 -0.02041 1.68197 A10 1.97606 0.00216 0.00000 0.01488 0.01463 1.99069 A11 1.86994 -0.00148 0.00000 -0.02426 -0.02409 1.84585 A12 1.93224 -0.00081 0.00000 -0.00939 -0.00956 1.92268 A13 1.90090 0.00049 0.00000 0.00253 0.00300 1.90390 A14 1.91952 -0.00070 0.00000 0.00767 0.00750 1.92702 A15 1.86067 0.00025 0.00000 0.00756 0.00732 1.86799 A16 1.98344 -0.00219 0.00000 -0.01691 -0.01703 1.96640 A17 1.90551 0.00073 0.00000 0.01318 0.01379 1.91930 A18 1.91362 0.00153 0.00000 0.00852 0.00798 1.92159 A19 1.88441 0.00057 0.00000 0.00549 0.00546 1.88987 A20 1.92214 -0.00011 0.00000 0.00051 0.00074 1.92288 A21 1.84965 -0.00042 0.00000 -0.01032 -0.01039 1.83926 A22 2.10724 -0.00203 0.00000 -0.01400 -0.01384 2.09340 A23 2.02333 -0.00013 0.00000 -0.00687 -0.00696 2.01637 A24 1.71663 0.00135 0.00000 -0.01910 -0.01972 1.69692 A25 2.09434 0.00226 0.00000 0.00054 -0.00129 2.09305 A26 1.61276 -0.00175 0.00000 0.02968 0.02921 1.64197 A27 1.70449 0.00023 0.00000 0.04552 0.04637 1.75086 A28 2.06323 -0.00172 0.00000 0.00473 0.00459 2.06781 A29 2.10307 0.00009 0.00000 -0.01572 -0.01568 2.08739 A30 2.10483 0.00159 0.00000 0.01100 0.01107 2.11590 A31 2.35544 0.00036 0.00000 0.00290 0.00397 2.35940 A32 1.90232 -0.00014 0.00000 0.00161 -0.00080 1.90151 A33 2.02543 -0.00022 0.00000 -0.00455 -0.00346 2.02197 A34 1.74157 -0.00057 0.00000 0.06368 0.06502 1.80659 A35 1.86052 -0.00004 0.00000 -0.00148 -0.00334 1.85718 A36 1.54509 0.00092 0.00000 -0.00682 -0.00597 1.53913 A37 1.86983 0.00038 0.00000 -0.00440 -0.00595 1.86388 A38 2.10712 0.00004 0.00000 -0.02000 -0.02012 2.08700 A39 2.20656 -0.00063 0.00000 0.00022 0.00048 2.20704 A40 1.88855 0.00040 0.00000 0.00647 0.00482 1.89337 A41 1.73962 0.00120 0.00000 -0.04529 -0.04391 1.69571 A42 1.58154 -0.00111 0.00000 0.00020 0.00078 1.58232 A43 1.86687 -0.00131 0.00000 -0.00100 -0.00250 1.86437 A44 2.18808 0.00075 0.00000 0.00633 0.00693 2.19501 A45 2.09490 0.00044 0.00000 0.01424 0.01434 2.10924 A46 2.35218 -0.00019 0.00000 -0.00014 0.00122 2.35340 A47 1.90113 0.00081 0.00000 0.00352 -0.00013 1.90100 A48 2.02968 -0.00061 0.00000 -0.00423 -0.00290 2.02679 A49 1.88447 0.00026 0.00000 -0.00189 -0.00647 1.87800 D1 0.61954 -0.00005 0.00000 -0.01456 -0.01465 0.60489 D2 -2.96961 -0.00030 0.00000 0.03494 0.03547 -2.93415 D3 -1.20969 0.00024 0.00000 -0.00650 -0.00561 -1.21531 D4 -2.69309 0.00019 0.00000 -0.00946 -0.00986 -2.70295 D5 0.00094 -0.00006 0.00000 0.04004 0.04025 0.04119 D6 1.76086 0.00048 0.00000 -0.00141 -0.00083 1.76003 D7 0.00633 0.00018 0.00000 0.02938 0.02945 0.03578 D8 2.98269 0.00005 0.00000 0.03057 0.03034 3.01303 D9 -2.96608 0.00021 0.00000 0.02466 0.02502 -2.94107 D10 0.01027 0.00008 0.00000 0.02585 0.02591 0.03618 D11 -0.64724 -0.00123 0.00000 -0.02974 -0.02999 -0.67723 D12 1.44879 -0.00031 0.00000 -0.03395 -0.03386 1.41493 D13 -2.81204 -0.00128 0.00000 -0.04370 -0.04341 -2.85546 D14 2.91840 -0.00048 0.00000 -0.07988 -0.08023 2.83816 D15 -1.26876 0.00043 0.00000 -0.08409 -0.08410 -1.35286 D16 0.75359 -0.00054 0.00000 -0.09385 -0.09365 0.65994 D17 1.10111 -0.00011 0.00000 -0.05840 -0.05937 1.04174 D18 -3.08605 0.00081 0.00000 -0.06261 -0.06324 3.13389 D19 -1.06370 -0.00017 0.00000 -0.07236 -0.07279 -1.13649 D20 1.01237 0.00172 0.00000 0.09665 0.09705 1.10943 D21 2.95963 0.00091 0.00000 0.07851 0.07761 3.03724 D22 -1.21814 0.00127 0.00000 0.08795 0.08786 -1.13028 D23 -1.08400 0.00003 0.00000 0.09441 0.09498 -0.98902 D24 0.86325 -0.00078 0.00000 0.07627 0.07554 0.93879 D25 2.96867 -0.00042 0.00000 0.08571 0.08579 3.05445 D26 3.13859 0.00015 0.00000 0.10034 0.10111 -3.04349 D27 -1.19734 -0.00066 0.00000 0.08220 0.08167 -1.11567 D28 0.90808 -0.00031 0.00000 0.09164 0.09192 0.99999 D29 0.09794 -0.00077 0.00000 0.03645 0.03665 0.13459 D30 2.20254 -0.00097 0.00000 0.04167 0.04201 2.24455 D31 -2.06140 -0.00021 0.00000 0.04147 0.04190 -2.01949 D32 -1.98034 -0.00061 0.00000 0.05586 0.05574 -1.92460 D33 0.12427 -0.00081 0.00000 0.06107 0.06110 0.18537 D34 2.14351 -0.00005 0.00000 0.06087 0.06099 2.20450 D35 2.26968 -0.00079 0.00000 0.04096 0.04082 2.31050 D36 -1.90890 -0.00099 0.00000 0.04618 0.04619 -1.86272 D37 0.11034 -0.00023 0.00000 0.04598 0.04608 0.15642 D38 0.50494 -0.00104 0.00000 -0.03961 -0.03916 0.46578 D39 -2.99681 -0.00027 0.00000 -0.09978 -0.09905 -3.09587 D40 -1.20296 0.00068 0.00000 -0.05974 -0.05846 -1.26141 D41 -1.61150 -0.00096 0.00000 -0.04931 -0.04943 -1.66093 D42 1.16993 -0.00019 0.00000 -0.10948 -0.10932 1.06061 D43 2.96379 0.00076 0.00000 -0.06944 -0.06872 2.89507 D44 2.65963 -0.00071 0.00000 -0.04036 -0.04049 2.61915 D45 -0.84212 0.00005 0.00000 -0.10053 -0.10038 -0.94250 D46 0.95174 0.00100 0.00000 -0.06049 -0.05978 0.89196 D47 -0.58363 -0.00009 0.00000 -0.00517 -0.00494 -0.58857 D48 2.72338 0.00018 0.00000 -0.00373 -0.00321 2.72017 D49 2.93264 -0.00035 0.00000 0.05909 0.05890 2.99154 D50 -0.04354 -0.00008 0.00000 0.06053 0.06063 0.01709 D51 1.18260 0.00008 0.00000 -0.01161 -0.01267 1.16993 D52 -1.79358 0.00036 0.00000 -0.01017 -0.01094 -1.80452 D53 -0.88356 -0.00031 0.00000 0.07536 0.07588 -0.80768 D54 1.05911 -0.00013 0.00000 0.09480 0.09434 1.15345 D55 -2.99450 -0.00048 0.00000 0.09230 0.09211 -2.90240 D56 -3.00495 0.00192 0.00000 0.08643 0.08727 -2.91768 D57 -1.06228 0.00211 0.00000 0.10586 0.10574 -0.95655 D58 1.16730 0.00176 0.00000 0.10336 0.10350 1.27080 D59 1.17163 -0.00008 0.00000 0.07464 0.07472 1.24634 D60 3.11429 0.00010 0.00000 0.09408 0.09318 -3.07571 D61 -0.93932 -0.00025 0.00000 0.09158 0.09095 -0.84837 D62 -1.21354 -0.00032 0.00000 0.06311 0.06236 -1.15117 D63 3.13430 -0.00017 0.00000 0.04085 0.04147 -3.10741 D64 0.42950 0.00043 0.00000 0.08946 0.08920 0.51870 D65 1.92988 -0.00038 0.00000 0.08986 0.08876 2.01863 D66 -0.00547 -0.00022 0.00000 0.06760 0.06787 0.06239 D67 -2.71028 0.00038 0.00000 0.11621 0.11560 -2.59468 D68 -0.00549 0.00029 0.00000 -0.14132 -0.14136 -0.14686 D69 3.13754 0.00025 0.00000 -0.12026 -0.12070 3.01683 D70 0.02164 0.00152 0.00000 -0.08862 -0.08874 -0.06711 D71 -1.83843 0.00056 0.00000 -0.03961 -0.04007 -1.87850 D72 1.84235 0.00076 0.00000 -0.07978 -0.08006 1.76229 D73 1.87360 0.00102 0.00000 -0.01966 -0.01953 1.85406 D74 0.01353 0.00006 0.00000 0.02935 0.02914 0.04267 D75 -2.58887 0.00026 0.00000 -0.01082 -0.01085 -2.59973 D76 -1.73693 0.00061 0.00000 -0.07852 -0.07840 -1.81533 D77 2.68619 -0.00034 0.00000 -0.02951 -0.02973 2.65646 D78 0.08379 -0.00015 0.00000 -0.06968 -0.06972 0.01407 D79 1.13749 0.00012 0.00000 -0.15636 -0.15562 0.98187 D80 -1.98160 -0.00039 0.00000 -0.10598 -0.10495 -2.08656 D81 3.10171 0.00063 0.00000 -0.16778 -0.16815 2.93355 D82 -0.01739 0.00012 0.00000 -0.11740 -0.11749 -0.13488 D83 -0.54465 0.00060 0.00000 -0.13275 -0.13293 -0.67757 D84 2.61944 0.00009 0.00000 -0.08237 -0.08226 2.53718 D85 0.01392 -0.00024 0.00000 0.15951 0.15975 0.17367 D86 -3.10985 -0.00064 0.00000 0.19937 0.19970 -2.91016 Item Value Threshold Converged? Maximum Force 0.014544 0.000450 NO RMS Force 0.001786 0.000300 NO Maximum Displacement 0.240752 0.001800 NO RMS Displacement 0.063128 0.001200 NO Predicted change in Energy=-4.170660D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.294514 -0.757926 -0.663235 2 6 0 -1.363441 -1.368421 0.139097 3 6 0 -1.023619 -0.755358 1.451171 4 6 0 -0.953113 0.777000 1.426010 5 6 0 -1.418679 1.351702 0.133680 6 6 0 -2.349826 0.642589 -0.659247 7 1 0 -2.868375 -1.330667 -1.401438 8 1 0 -1.134579 -2.438063 0.044022 9 1 0 -1.840465 -1.075226 2.159347 10 1 0 -1.588407 1.205126 2.252591 11 1 0 -1.345337 2.451880 0.047314 12 1 0 -3.000098 1.163637 -1.380249 13 1 0 0.097524 1.120173 1.648057 14 1 0 -0.061407 -1.185778 1.842440 15 6 0 1.462745 1.132386 -0.225580 16 6 0 0.297889 0.750459 -1.068042 17 6 0 0.275537 -0.657281 -1.117562 18 6 0 1.389346 -1.135642 -0.257481 19 1 0 -0.051896 1.433353 -1.846562 20 1 0 -0.086440 -1.261441 -1.953449 21 8 0 1.933597 2.182357 0.172352 22 8 0 1.717517 -2.214808 0.200983 23 8 0 2.160910 -0.032446 0.144083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372348 0.000000 3 C 2.466960 1.487570 0.000000 4 C 2.918955 2.535221 1.534185 0.000000 5 C 2.419234 2.720689 2.516259 1.489011 0.000000 6 C 1.401612 2.377912 2.857786 2.513398 1.413722 7 H 1.096491 2.153950 3.445502 4.013098 3.413695 8 H 2.160677 1.097976 2.196333 3.504205 3.801457 9 H 2.876423 2.096408 1.127416 2.180806 3.189234 10 H 3.585276 3.337755 2.191975 1.126999 2.130746 11 H 3.421794 3.821446 3.515777 2.204511 1.105997 12 H 2.168954 3.376148 3.950436 3.494958 2.197325 13 H 3.819839 3.256451 2.193932 1.127346 2.155415 14 H 3.383523 2.151750 1.124368 2.195689 3.346768 15 C 4.228690 3.791352 3.543597 2.947952 2.912005 16 C 3.026491 2.950737 3.218742 2.790342 2.179962 17 C 2.611840 2.184298 2.880245 3.168044 2.910668 18 C 3.725337 2.790931 2.981024 3.461135 3.771590 19 H 3.351314 3.675994 4.075505 3.457271 2.407514 20 H 2.606486 2.453757 3.567332 4.040682 3.599929 21 O 5.217316 4.845573 4.360122 3.446706 3.453872 22 O 4.354971 3.195700 3.347654 4.193313 4.749764 23 O 4.585727 3.769072 3.517429 3.463478 3.837895 6 7 8 9 10 6 C 0.000000 7 H 2.171055 0.000000 8 H 3.385532 2.514305 0.000000 9 H 3.339881 3.714975 2.613465 0.000000 10 H 3.061863 4.628228 4.284456 2.296134 0.000000 11 H 2.186724 4.327377 4.894484 4.140811 2.544941 12 H 1.101903 2.497869 4.298948 4.345802 3.897707 13 H 3.397243 4.909439 4.092927 2.972708 1.793053 14 H 3.852041 4.292179 2.440127 1.810441 2.866422 15 C 3.868289 5.119362 4.423448 4.633856 3.931431 16 C 2.681258 3.803612 3.668150 4.280388 3.845964 17 C 2.965172 3.227726 2.551253 3.923044 4.277941 18 C 4.159919 4.413033 2.856117 4.034400 4.543860 19 H 2.704720 3.971209 4.442340 5.053638 4.383607 20 H 3.228499 2.837017 2.544195 4.475083 5.102022 21 O 4.627110 6.154436 5.547833 5.366892 4.205578 22 O 5.044600 4.937597 2.865123 4.218183 5.180171 23 O 4.631172 5.419199 4.081330 4.599966 4.476022 11 12 13 14 15 11 H 0.000000 12 H 2.536877 0.000000 13 H 2.533312 4.332181 0.000000 14 H 4.254822 4.953925 2.319580 0.000000 15 C 3.114620 4.609903 2.318296 3.460294 0.000000 16 C 2.615157 3.338399 2.748460 3.514116 1.487447 17 C 3.694733 3.756932 3.292367 3.025632 2.325511 18 C 4.521251 5.080798 3.223132 2.552815 2.269440 19 H 2.509413 2.997014 3.511805 4.524232 2.238816 20 H 4.401890 3.833923 4.321663 3.796725 3.334054 21 O 3.292367 5.271594 2.584010 4.256003 1.217575 22 O 5.584145 6.014157 3.980012 2.630181 3.383870 23 O 4.298257 5.512732 2.801434 3.025440 1.407452 16 17 18 19 20 16 C 0.000000 17 C 1.408788 0.000000 18 C 2.325008 1.486317 0.000000 19 H 1.093063 2.238170 3.346953 0.000000 20 H 2.231456 1.093044 2.251683 2.697135 0.000000 21 O 2.502888 3.532220 3.389702 2.929027 4.523198 22 O 3.524000 2.498751 1.217574 4.542284 2.967280 23 O 2.356488 2.353040 1.404851 3.317792 3.310688 21 22 23 21 O 0.000000 22 O 4.402564 0.000000 23 O 2.226616 2.227676 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.320009 -0.619902 -0.670637 2 6 0 -1.425536 -1.283666 0.131033 3 6 0 -1.051976 -0.693034 1.444224 4 6 0 -0.894395 0.832869 1.421582 5 6 0 -1.325931 1.435200 0.130021 6 6 0 -2.295556 0.781482 -0.664390 7 1 0 -2.925193 -1.157883 -1.409976 8 1 0 -1.257856 -2.364442 0.034301 9 1 0 -1.886015 -0.967047 2.151587 10 1 0 -1.504675 1.295119 2.248631 11 1 0 -1.190078 2.529560 0.045472 12 1 0 -2.914808 1.339837 -1.384776 13 1 0 0.173964 1.115356 1.644562 14 1 0 -0.115986 -1.178126 1.835136 15 6 0 1.538510 1.052885 -0.228566 16 6 0 0.354191 0.739199 -1.072064 17 6 0 0.251809 -0.664908 -1.123881 18 6 0 1.336213 -1.207240 -0.264182 19 1 0 0.044174 1.442135 -1.849596 20 1 0 -0.143578 -1.246155 -1.960879 21 8 0 2.068155 2.073727 0.171242 22 8 0 1.602251 -2.304063 0.192644 23 8 0 2.169110 -0.150372 0.139451 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2304749 0.8748033 0.6739996 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.3587689355 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\Regioselectivity\Exo\guess3 frozen\distance2\KK_exo_distance2_frozen2_DER.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999663 0.011764 0.001387 0.023112 Ang= 2.98 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.461806486003E-01 A.U. after 15 cycles NFock= 14 Conv=0.86D-08 -V/T= 0.9990 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 -0.012044500 0.015189263 -0.011325891 2 6 0.012765918 -0.007466446 0.012060916 3 6 0.001753598 0.007467106 0.004115629 4 6 0.000968055 -0.008012846 -0.000875383 5 6 -0.018274663 -0.009900671 -0.009717448 6 6 0.012814410 0.011498068 0.010346366 7 1 -0.001815307 -0.000770921 -0.002180214 8 1 0.000213525 -0.003791146 -0.000435869 9 1 0.001549465 0.000987661 0.001415694 10 1 -0.000601581 -0.002350607 -0.001509695 11 1 0.001388229 -0.003632058 -0.001822017 12 1 0.002564037 0.000509830 0.001955542 13 1 -0.002401000 -0.001122210 0.000632060 14 1 -0.000419682 0.001741317 -0.000432981 15 6 0.001029052 -0.000546254 -0.005204908 16 6 -0.003153739 -0.001011699 -0.003878414 17 6 0.001536538 0.002212960 -0.002169787 18 6 -0.003003128 0.000492133 -0.001473536 19 1 -0.000731088 -0.000505734 0.000058158 20 1 -0.001108638 -0.000389453 0.001618785 21 8 0.002174703 0.006353111 0.001513675 22 8 0.004342951 -0.008000051 -0.000323539 23 8 0.000452843 0.001048646 0.007632856 ------------------------------------------------------------------- Cartesian Forces: Max 0.018274663 RMS 0.005759783 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021745750 RMS 0.003060988 Search for a saddle point. Step number 35 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07739 0.00168 0.00252 0.00789 0.00863 Eigenvalues --- 0.01420 0.01813 0.01975 0.02010 0.02324 Eigenvalues --- 0.02682 0.03012 0.03272 0.03711 0.03956 Eigenvalues --- 0.03979 0.04432 0.04973 0.05336 0.05467 Eigenvalues --- 0.06465 0.06894 0.07288 0.07472 0.08267 Eigenvalues --- 0.08526 0.08691 0.09458 0.09658 0.10506 Eigenvalues --- 0.11873 0.12962 0.13241 0.15029 0.15122 Eigenvalues --- 0.15792 0.20358 0.22547 0.24952 0.25060 Eigenvalues --- 0.28339 0.29962 0.31177 0.31195 0.31204 Eigenvalues --- 0.31354 0.31582 0.32291 0.33376 0.33411 Eigenvalues --- 0.33829 0.33917 0.33937 0.33998 0.35032 Eigenvalues --- 0.37623 0.43268 0.46073 0.48582 0.54300 Eigenvalues --- 0.65371 0.94953 1.00399 Eigenvectors required to have negative eigenvalues: R15 R6 R20 D77 D75 1 -0.56591 -0.55953 0.15578 -0.14411 0.13979 D64 R13 D83 D84 D67 1 0.12480 0.12348 -0.11967 -0.11869 0.11724 RFO step: Lambda0=3.239665817D-05 Lambda=-5.79098385D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03525102 RMS(Int)= 0.00112912 Iteration 2 RMS(Cart)= 0.00143663 RMS(Int)= 0.00033836 Iteration 3 RMS(Cart)= 0.00000292 RMS(Int)= 0.00033836 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00033836 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59336 0.01964 0.00000 0.04385 0.04378 2.63714 R2 2.64866 -0.00292 0.00000 -0.00823 -0.00825 2.64041 R3 2.07207 0.00282 0.00000 0.00579 0.00579 2.07786 R4 2.81110 0.00242 0.00000 0.00567 0.00567 2.81677 R5 2.07487 0.00378 0.00000 0.00800 0.00800 2.08287 R6 4.12773 0.00039 0.00000 -0.03060 -0.03046 4.09726 R7 2.89919 -0.00934 0.00000 -0.02361 -0.02364 2.87555 R8 2.13051 -0.00051 0.00000 -0.00146 -0.00146 2.12905 R9 2.12475 -0.00118 0.00000 -0.00218 -0.00218 2.12256 R10 2.81382 0.00213 0.00000 0.00013 0.00012 2.81394 R11 2.12972 -0.00166 0.00000 -0.00308 -0.00308 2.12664 R12 2.13038 -0.00245 0.00000 -0.00595 -0.00595 2.12443 R13 2.67155 -0.02175 0.00000 -0.03674 -0.03669 2.63486 R14 2.09003 -0.00338 0.00000 -0.00694 -0.00694 2.08309 R15 4.11953 0.00144 0.00000 -0.00025 -0.00036 4.11917 R16 2.08229 -0.00255 0.00000 -0.00442 -0.00442 2.07787 R17 2.81087 0.00324 0.00000 0.00171 0.00184 2.81271 R18 2.30088 0.00681 0.00000 0.00563 0.00563 2.30652 R19 2.65970 0.00391 0.00000 0.00622 0.00632 2.66602 R20 2.66222 -0.00034 0.00000 0.00125 0.00128 2.66350 R21 2.06559 -0.00012 0.00000 -0.00108 -0.00108 2.06451 R22 2.80873 0.00341 0.00000 0.00517 0.00503 2.81376 R23 2.06555 -0.00066 0.00000 -0.00090 -0.00090 2.06465 R24 2.30088 0.00814 0.00000 0.00614 0.00614 2.30702 R25 2.65478 0.00486 0.00000 0.00904 0.00898 2.66377 A1 2.05965 -0.00394 0.00000 -0.00295 -0.00316 2.05649 A2 2.11334 0.00272 0.00000 -0.00188 -0.00177 2.11157 A3 2.09809 0.00117 0.00000 0.00449 0.00460 2.10268 A4 2.07981 -0.00257 0.00000 -0.00206 -0.00209 2.07772 A5 2.12253 0.00199 0.00000 -0.00804 -0.00802 2.11451 A6 1.59869 -0.00213 0.00000 0.00596 0.00589 1.60458 A7 2.01556 0.00084 0.00000 0.00695 0.00694 2.02250 A8 1.77405 0.00195 0.00000 -0.00430 -0.00439 1.76966 A9 1.68197 -0.00032 0.00000 0.00567 0.00583 1.68780 A10 1.99069 -0.00341 0.00000 -0.00744 -0.00764 1.98306 A11 1.84585 0.00279 0.00000 0.01806 0.01815 1.86400 A12 1.92268 0.00124 0.00000 0.00321 0.00319 1.92587 A13 1.90390 -0.00097 0.00000 -0.00196 -0.00178 1.90212 A14 1.92702 0.00115 0.00000 -0.00471 -0.00476 1.92226 A15 1.86799 -0.00064 0.00000 -0.00635 -0.00644 1.86155 A16 1.96640 0.00415 0.00000 0.01201 0.01189 1.97829 A17 1.91930 -0.00177 0.00000 -0.01018 -0.00992 1.90938 A18 1.92159 -0.00208 0.00000 -0.00337 -0.00356 1.91803 A19 1.88987 -0.00140 0.00000 -0.00731 -0.00729 1.88258 A20 1.92288 -0.00014 0.00000 0.00059 0.00067 1.92355 A21 1.83926 0.00103 0.00000 0.00778 0.00776 1.84701 A22 2.09340 0.00264 0.00000 0.00642 0.00649 2.09989 A23 2.01637 0.00074 0.00000 0.00578 0.00582 2.02218 A24 1.69692 -0.00096 0.00000 0.01575 0.01556 1.71248 A25 2.09305 -0.00325 0.00000 -0.00033 -0.00087 2.09218 A26 1.64197 0.00198 0.00000 -0.01400 -0.01417 1.62779 A27 1.75086 -0.00133 0.00000 -0.02948 -0.02926 1.72160 A28 2.06781 0.00350 0.00000 -0.00083 -0.00092 2.06689 A29 2.08739 0.00030 0.00000 0.01145 0.01150 2.09888 A30 2.11590 -0.00375 0.00000 -0.01111 -0.01106 2.10483 A31 2.35940 -0.00110 0.00000 -0.00483 -0.00424 2.35516 A32 1.90151 0.00016 0.00000 0.00334 0.00190 1.90342 A33 2.02197 0.00096 0.00000 0.00205 0.00263 2.02461 A34 1.80659 0.00111 0.00000 -0.02968 -0.02926 1.77733 A35 1.85718 -0.00058 0.00000 0.00517 0.00488 1.86206 A36 1.53913 -0.00058 0.00000 0.01409 0.01416 1.55329 A37 1.86388 -0.00016 0.00000 0.00302 0.00237 1.86625 A38 2.08700 -0.00053 0.00000 0.00662 0.00703 2.09403 A39 2.20704 0.00078 0.00000 -0.00591 -0.00571 2.20133 A40 1.89337 -0.00093 0.00000 -0.00519 -0.00545 1.88792 A41 1.69571 -0.00098 0.00000 0.02084 0.02135 1.71707 A42 1.58232 0.00123 0.00000 -0.00705 -0.00712 1.57520 A43 1.86437 0.00208 0.00000 0.00509 0.00429 1.86866 A44 2.19501 -0.00114 0.00000 -0.00479 -0.00448 2.19052 A45 2.10924 -0.00075 0.00000 -0.00359 -0.00322 2.10601 A46 2.35340 0.00051 0.00000 -0.00036 0.00033 2.35373 A47 1.90100 -0.00152 0.00000 0.00258 0.00063 1.90163 A48 2.02679 0.00101 0.00000 -0.00007 0.00061 2.02740 A49 1.87800 -0.00021 0.00000 0.00724 0.00495 1.88295 D1 0.60489 -0.00028 0.00000 0.00146 0.00136 0.60625 D2 -2.93415 0.00062 0.00000 -0.00615 -0.00616 -2.94031 D3 -1.21531 -0.00085 0.00000 0.00331 0.00337 -1.21194 D4 -2.70295 -0.00045 0.00000 -0.00039 -0.00047 -2.70342 D5 0.04119 0.00045 0.00000 -0.00799 -0.00798 0.03321 D6 1.76003 -0.00102 0.00000 0.00147 0.00154 1.76157 D7 0.03578 -0.00038 0.00000 -0.01621 -0.01618 0.01960 D8 3.01303 -0.00038 0.00000 -0.02057 -0.02056 2.99246 D9 -2.94107 -0.00037 0.00000 -0.01376 -0.01374 -2.95481 D10 0.03618 -0.00037 0.00000 -0.01812 -0.01812 0.01806 D11 -0.67723 0.00247 0.00000 0.03108 0.03094 -0.64630 D12 1.41493 0.00118 0.00000 0.03654 0.03652 1.45145 D13 -2.85546 0.00254 0.00000 0.04042 0.04047 -2.81499 D14 2.83816 0.00130 0.00000 0.04143 0.04127 2.87943 D15 -1.35286 0.00001 0.00000 0.04689 0.04685 -1.30601 D16 0.65994 0.00137 0.00000 0.05076 0.05080 0.71074 D17 1.04174 0.00036 0.00000 0.03497 0.03468 1.07642 D18 3.13389 -0.00093 0.00000 0.04042 0.04027 -3.10902 D19 -1.13649 0.00043 0.00000 0.04430 0.04422 -1.09227 D20 1.10943 -0.00290 0.00000 -0.04024 -0.03998 1.06945 D21 3.03724 -0.00128 0.00000 -0.02765 -0.02812 3.00912 D22 -1.13028 -0.00193 0.00000 -0.03050 -0.03059 -1.16087 D23 -0.98902 0.00001 0.00000 -0.03897 -0.03864 -1.02766 D24 0.93879 0.00163 0.00000 -0.02638 -0.02677 0.91201 D25 3.05445 0.00097 0.00000 -0.02923 -0.02925 3.02520 D26 -3.04349 -0.00123 0.00000 -0.04689 -0.04656 -3.09005 D27 -1.11567 0.00039 0.00000 -0.03430 -0.03470 -1.15037 D28 0.99999 -0.00027 0.00000 -0.03715 -0.03717 0.96282 D29 0.13459 0.00077 0.00000 -0.03446 -0.03441 0.10018 D30 2.24455 0.00053 0.00000 -0.04288 -0.04277 2.20178 D31 -2.01949 -0.00046 0.00000 -0.04131 -0.04116 -2.06065 D32 -1.92460 0.00006 0.00000 -0.05124 -0.05128 -1.97587 D33 0.18537 -0.00018 0.00000 -0.05965 -0.05964 0.12573 D34 2.20450 -0.00117 0.00000 -0.05808 -0.05802 2.14648 D35 2.31050 0.00074 0.00000 -0.03961 -0.03968 2.27082 D36 -1.86272 0.00050 0.00000 -0.04803 -0.04804 -1.91076 D37 0.15642 -0.00049 0.00000 -0.04645 -0.04643 0.10999 D38 0.46578 0.00139 0.00000 0.02975 0.02994 0.49572 D39 -3.09587 0.00089 0.00000 0.05901 0.05928 -3.03659 D40 -1.26141 -0.00093 0.00000 0.03529 0.03571 -1.22570 D41 -1.66093 0.00191 0.00000 0.03992 0.03991 -1.62102 D42 1.06061 0.00141 0.00000 0.06918 0.06925 1.12987 D43 2.89507 -0.00041 0.00000 0.04546 0.04568 2.94075 D44 2.61915 0.00154 0.00000 0.03440 0.03438 2.65353 D45 -0.94250 0.00105 0.00000 0.06366 0.06373 -0.87877 D46 0.89196 -0.00078 0.00000 0.03994 0.04015 0.93211 D47 -0.58857 0.00038 0.00000 0.00209 0.00228 -0.58629 D48 2.72017 -0.00003 0.00000 0.00429 0.00445 2.72462 D49 2.99154 -0.00014 0.00000 -0.03002 -0.02993 2.96160 D50 0.01709 -0.00056 0.00000 -0.02781 -0.02776 -0.01067 D51 1.16993 0.00092 0.00000 0.01326 0.01308 1.18301 D52 -1.80452 0.00051 0.00000 0.01546 0.01526 -1.78926 D53 -0.80768 -0.00094 0.00000 -0.03435 -0.03398 -0.84167 D54 1.15345 -0.00087 0.00000 -0.04141 -0.04166 1.11179 D55 -2.90240 -0.00035 0.00000 -0.04181 -0.04171 -2.94410 D56 -2.91768 -0.00386 0.00000 -0.04074 -0.04026 -2.95794 D57 -0.95655 -0.00379 0.00000 -0.04780 -0.04794 -1.00448 D58 1.27080 -0.00327 0.00000 -0.04820 -0.04799 1.22281 D59 1.24634 -0.00074 0.00000 -0.03106 -0.03091 1.21543 D60 -3.07571 -0.00068 0.00000 -0.03813 -0.03858 -3.11429 D61 -0.84837 -0.00015 0.00000 -0.03852 -0.03864 -0.88700 D62 -1.15117 0.00001 0.00000 -0.02933 -0.02953 -1.18070 D63 -3.10741 0.00025 0.00000 -0.02367 -0.02359 -3.13100 D64 0.51870 -0.00017 0.00000 -0.02826 -0.02822 0.49048 D65 2.01863 -0.00124 0.00000 -0.05624 -0.05651 1.96213 D66 0.06239 -0.00100 0.00000 -0.05058 -0.05057 0.01183 D67 -2.59468 -0.00142 0.00000 -0.05517 -0.05520 -2.64988 D68 -0.14686 0.00181 0.00000 0.10247 0.10255 -0.04430 D69 3.01683 0.00086 0.00000 0.08153 0.08143 3.09826 D70 -0.06711 -0.00160 0.00000 0.03458 0.03453 -0.03257 D71 -1.87850 -0.00100 0.00000 0.01104 0.01084 -1.86766 D72 1.76229 -0.00133 0.00000 0.01821 0.01815 1.78044 D73 1.85406 -0.00066 0.00000 0.00462 0.00465 1.85871 D74 0.04267 -0.00007 0.00000 -0.01892 -0.01904 0.02363 D75 -2.59973 -0.00039 0.00000 -0.01175 -0.01174 -2.61146 D76 -1.81533 -0.00071 0.00000 0.01444 0.01448 -1.80085 D77 2.65646 -0.00012 0.00000 -0.00910 -0.00921 2.64725 D78 0.01407 -0.00044 0.00000 -0.00193 -0.00190 0.01216 D79 0.98187 0.00216 0.00000 0.11885 0.11896 1.10083 D80 -2.08656 0.00209 0.00000 0.07955 0.07965 -2.00690 D81 2.93355 0.00133 0.00000 0.12241 0.12241 3.05596 D82 -0.13488 0.00125 0.00000 0.08310 0.08311 -0.05177 D83 -0.67757 0.00144 0.00000 0.11507 0.11495 -0.56263 D84 2.53718 0.00137 0.00000 0.07577 0.07564 2.61283 D85 0.17367 -0.00207 0.00000 -0.11470 -0.11466 0.05901 D86 -2.91016 -0.00213 0.00000 -0.14569 -0.14568 -3.05584 Item Value Threshold Converged? Maximum Force 0.021746 0.000450 NO RMS Force 0.003061 0.000300 NO Maximum Displacement 0.160831 0.001800 NO RMS Displacement 0.035237 0.001200 NO Predicted change in Energy=-3.524259D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.305894 -0.725029 -0.670869 2 6 0 -1.366090 -1.364382 0.138734 3 6 0 -1.013012 -0.759036 1.454291 4 6 0 -0.964928 0.761721 1.432436 5 6 0 -1.411668 1.347739 0.138469 6 6 0 -2.334399 0.671875 -0.658944 7 1 0 -2.891920 -1.288456 -1.411237 8 1 0 -1.164807 -2.443175 0.035994 9 1 0 -1.801826 -1.090273 2.187355 10 1 0 -1.630457 1.168440 2.243675 11 1 0 -1.296528 2.439587 0.039847 12 1 0 -2.957652 1.219502 -1.380539 13 1 0 0.072821 1.115279 1.681225 14 1 0 -0.036013 -1.171529 1.824328 15 6 0 1.437024 1.142517 -0.236100 16 6 0 0.284680 0.727999 -1.082075 17 6 0 0.275860 -0.681301 -1.101587 18 6 0 1.402180 -1.137303 -0.241052 19 1 0 -0.072497 1.385435 -1.878152 20 1 0 -0.082277 -1.302292 -1.926093 21 8 0 1.901205 2.212260 0.124373 22 8 0 1.802625 -2.222310 0.149863 23 8 0 2.108445 -0.009664 0.224359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395514 0.000000 3 C 2.487771 1.490570 0.000000 4 C 2.903877 2.520895 1.521674 0.000000 5 C 2.398132 2.712504 2.515714 1.489075 0.000000 6 C 1.397245 2.391705 2.873905 2.501478 1.394307 7 H 1.099556 2.176311 3.467252 4.000375 3.397390 8 H 2.180312 1.102210 2.207019 3.501623 3.800326 9 H 2.925223 2.112309 1.126645 2.167991 3.208436 10 H 3.540622 3.303915 2.172447 1.125370 2.124125 11 H 3.396871 3.805889 3.508877 2.205560 1.102322 12 H 2.170166 3.393776 3.966421 3.477548 2.171151 13 H 3.818031 3.255528 2.177978 1.124199 2.153565 14 H 3.402606 2.155812 1.123212 2.180349 3.328853 15 C 4.205494 3.779218 3.532138 2.949303 2.880532 16 C 2.998576 2.931463 3.213787 2.808099 2.179772 17 C 2.617801 2.168177 2.863519 3.169091 2.915903 18 C 3.755599 2.803413 2.974966 3.465553 3.773223 19 H 3.301462 3.647287 4.072898 3.485031 2.421066 20 H 2.617880 2.432189 3.548012 4.039671 3.612806 21 O 5.192278 4.844356 4.369203 3.468401 3.423846 22 O 4.449199 3.282822 3.430818 4.267175 4.803859 23 O 4.560654 3.730280 3.437700 3.391181 3.773741 6 7 8 9 10 6 C 0.000000 7 H 2.172480 0.000000 8 H 3.399179 2.531950 0.000000 9 H 3.389723 3.765295 2.620017 0.000000 10 H 3.027757 4.581049 4.258456 2.265905 0.000000 11 H 2.165709 4.306881 4.884540 4.162575 2.565965 12 H 1.099563 2.509007 4.316951 4.404641 3.859919 13 H 3.386401 4.912327 4.111096 2.938525 1.794528 14 H 3.853227 4.317263 2.467671 1.804574 2.862439 15 C 3.824125 5.101993 4.438552 4.620458 3.944540 16 C 2.653633 3.776934 3.661617 4.283549 3.862946 17 C 2.973292 3.240270 2.544369 3.911671 4.271576 18 C 4.172503 4.453255 2.893351 4.020575 4.548319 19 H 2.666802 3.913674 4.417618 5.064391 4.411778 20 H 3.251931 2.856460 2.514611 4.463435 5.088059 21 O 4.574572 6.130837 5.575062 5.373551 4.248957 22 O 5.113261 5.034667 2.977818 4.292429 5.259970 23 O 4.580784 5.414253 4.083092 4.506804 4.409643 11 12 13 14 15 11 H 0.000000 12 H 2.503086 0.000000 13 H 2.514563 4.309180 0.000000 14 H 4.220596 4.952189 2.293865 0.000000 15 C 3.038230 4.541899 2.353280 3.430745 0.000000 16 C 2.586206 3.292929 2.798338 3.486866 1.488419 17 C 3.676305 3.761179 3.318579 2.983047 2.328880 18 C 4.489551 5.085381 3.245993 2.517015 2.280092 19 H 2.507630 2.932452 3.572572 4.499751 2.243657 20 H 4.397839 3.863271 4.345279 3.752985 3.337879 21 O 3.206917 5.182550 2.640103 4.253550 1.220555 22 O 5.599119 6.070291 4.059161 2.699734 3.406566 23 O 4.198418 5.454529 2.744398 2.916939 1.410798 16 17 18 19 20 16 C 0.000000 17 C 1.409463 0.000000 18 C 2.331411 1.488978 0.000000 19 H 1.092491 2.235129 3.349474 0.000000 20 H 2.229149 1.092567 2.251709 2.688172 0.000000 21 O 2.504336 3.537996 3.406190 2.930742 4.526664 22 O 3.539230 2.504366 1.220824 4.543649 2.951081 23 O 2.361574 2.359576 1.409605 3.335171 3.330855 21 22 23 21 O 0.000000 22 O 4.435738 0.000000 23 O 2.233806 2.234922 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.311796 -0.651353 -0.679482 2 6 0 -1.391228 -1.322559 0.126432 3 6 0 -1.020652 -0.735255 1.445350 4 6 0 -0.927962 0.783535 1.432059 5 6 0 -1.357203 1.389690 0.141449 6 6 0 -2.299300 0.745696 -0.659686 7 1 0 -2.914040 -1.193162 -1.422966 8 1 0 -1.221679 -2.406198 0.017600 9 1 0 -1.818909 -1.047327 2.176599 10 1 0 -1.581340 1.205031 2.245629 11 1 0 -1.210065 2.478227 0.048971 12 1 0 -2.906153 1.315433 -1.378134 13 1 0 0.119693 1.105082 1.682754 14 1 0 -0.056209 -1.178317 1.812980 15 6 0 1.484273 1.103078 -0.234496 16 6 0 0.320335 0.727326 -1.082701 17 6 0 0.270166 -0.680976 -1.110151 18 6 0 1.382546 -1.174673 -0.252288 19 1 0 -0.017329 1.399433 -1.875034 20 1 0 -0.105968 -1.286537 -1.938114 21 8 0 1.979613 2.156692 0.131961 22 8 0 1.750947 -2.273148 0.132476 23 8 0 2.121556 -0.070884 0.219412 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2212985 0.8775581 0.6737138 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.2715343071 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\Regioselectivity\Exo\guess3 frozen\distance2\KK_exo_distance2_frozen2_DER.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999865 -0.001826 -0.000283 -0.016324 Ang= -1.88 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.496768577813E-01 A.U. after 15 cycles NFock= 14 Conv=0.39D-08 -V/T= 0.9989 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 0.001088334 -0.000319284 0.000938517 2 6 -0.000670817 0.001090863 -0.000913617 3 6 -0.000188997 -0.000361958 -0.000352079 4 6 0.000286079 -0.000326094 -0.000010765 5 6 -0.001039888 -0.000013321 0.000014363 6 6 0.000415766 0.000379893 0.000298020 7 1 0.000127670 0.000051990 0.000216513 8 1 -0.000895100 0.000027528 -0.000053968 9 1 0.000527132 -0.000294822 0.000373261 10 1 -0.000836188 -0.000310424 -0.000156541 11 1 0.001122582 -0.000114422 -0.000157230 12 1 0.000038751 0.000046791 -0.000080139 13 1 -0.000159002 0.000389842 0.000547060 14 1 0.000460251 0.000123293 -0.000559589 15 6 0.000596990 -0.000160228 -0.000227542 16 6 0.000079027 0.000212142 -0.001038102 17 6 0.001206367 -0.000259071 0.000406673 18 6 -0.000545511 0.000313396 0.000954607 19 1 -0.000404049 -0.000093967 -0.000032180 20 1 -0.000305412 -0.000699272 0.000534450 21 8 0.000179414 -0.000215303 -0.000587946 22 8 0.000863212 0.000474249 -0.001555888 23 8 -0.001946610 0.000058177 0.001442122 ------------------------------------------------------------------- Cartesian Forces: Max 0.001946610 RMS 0.000618724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001427162 RMS 0.000286912 Search for a saddle point. Step number 36 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 8 10 11 12 15 16 19 21 24 25 27 28 30 31 34 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07771 0.00151 0.00227 0.00739 0.00847 Eigenvalues --- 0.01413 0.01811 0.01969 0.02010 0.02327 Eigenvalues --- 0.02661 0.03005 0.03249 0.03694 0.03950 Eigenvalues --- 0.03969 0.04441 0.04976 0.05338 0.05463 Eigenvalues --- 0.06497 0.06933 0.07279 0.07494 0.08274 Eigenvalues --- 0.08561 0.08699 0.09471 0.09674 0.10469 Eigenvalues --- 0.11897 0.13026 0.13160 0.15050 0.15113 Eigenvalues --- 0.15784 0.20383 0.22580 0.24988 0.25081 Eigenvalues --- 0.28376 0.29977 0.31177 0.31195 0.31205 Eigenvalues --- 0.31377 0.31664 0.32398 0.33376 0.33413 Eigenvalues --- 0.33834 0.33917 0.33939 0.33998 0.35112 Eigenvalues --- 0.37661 0.43369 0.46501 0.48571 0.54495 Eigenvalues --- 0.65420 0.94956 1.00511 Eigenvectors required to have negative eigenvalues: R15 R6 R20 D77 D75 1 -0.56331 -0.56232 0.15565 -0.14170 0.14053 D64 R13 D83 D84 D67 1 0.12403 0.12263 -0.11999 -0.11979 0.11717 RFO step: Lambda0=2.238810473D-07 Lambda=-1.73702137D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05346642 RMS(Int)= 0.00144893 Iteration 2 RMS(Cart)= 0.00187712 RMS(Int)= 0.00047783 Iteration 3 RMS(Cart)= 0.00000247 RMS(Int)= 0.00047783 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00047783 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63714 -0.00143 0.00000 -0.01626 -0.01640 2.62074 R2 2.64041 0.00012 0.00000 0.00102 0.00071 2.64112 R3 2.07786 -0.00024 0.00000 -0.00267 -0.00267 2.07519 R4 2.81677 -0.00039 0.00000 -0.00405 -0.00397 2.81280 R5 2.08287 -0.00019 0.00000 -0.00196 -0.00196 2.08091 R6 4.09726 -0.00020 0.00000 -0.00193 -0.00208 4.09518 R7 2.87555 0.00002 0.00000 0.00647 0.00678 2.88233 R8 2.12905 -0.00004 0.00000 -0.00099 -0.00099 2.12806 R9 2.12256 0.00017 0.00000 0.00334 0.00334 2.12590 R10 2.81394 0.00016 0.00000 0.00473 0.00490 2.81884 R11 2.12664 0.00027 0.00000 0.00409 0.00409 2.13073 R12 2.12443 0.00010 0.00000 0.00177 0.00177 2.12620 R13 2.63486 -0.00070 0.00000 0.00226 0.00211 2.63697 R14 2.08309 0.00002 0.00000 0.00157 0.00157 2.08466 R15 4.11917 -0.00014 0.00000 -0.01374 -0.01359 4.10558 R16 2.07787 0.00005 0.00000 0.00104 0.00104 2.07891 R17 2.81271 -0.00027 0.00000 -0.00344 -0.00336 2.80935 R18 2.30652 -0.00029 0.00000 -0.00175 -0.00175 2.30477 R19 2.66602 -0.00058 0.00000 -0.00548 -0.00552 2.66050 R20 2.66350 0.00000 0.00000 0.00358 0.00367 2.66717 R21 2.06451 0.00010 0.00000 0.00084 0.00084 2.06535 R22 2.81376 -0.00051 0.00000 -0.00359 -0.00362 2.81014 R23 2.06465 0.00009 0.00000 0.00153 0.00153 2.06619 R24 2.30702 -0.00064 0.00000 -0.00308 -0.00308 2.30394 R25 2.66377 -0.00047 0.00000 -0.00412 -0.00424 2.65953 A1 2.05649 0.00026 0.00000 0.00823 0.00793 2.06442 A2 2.11157 -0.00022 0.00000 -0.00467 -0.00450 2.10706 A3 2.10268 -0.00004 0.00000 -0.00376 -0.00368 2.09901 A4 2.07772 0.00005 0.00000 0.01135 0.01160 2.08932 A5 2.11451 -0.00004 0.00000 -0.01665 -0.01742 2.09709 A6 1.60458 0.00002 0.00000 0.02876 0.02891 1.63349 A7 2.02250 -0.00006 0.00000 -0.00223 -0.00174 2.02076 A8 1.76966 -0.00002 0.00000 -0.03539 -0.03646 1.73320 A9 1.68780 0.00011 0.00000 0.02406 0.02495 1.71275 A10 1.98306 0.00006 0.00000 -0.00204 -0.00330 1.97975 A11 1.86400 0.00000 0.00000 0.00436 0.00472 1.86872 A12 1.92587 -0.00009 0.00000 -0.00186 -0.00144 1.92443 A13 1.90212 -0.00002 0.00000 0.00320 0.00378 1.90590 A14 1.92226 0.00004 0.00000 0.00127 0.00144 1.92370 A15 1.86155 0.00000 0.00000 -0.00500 -0.00519 1.85636 A16 1.97829 -0.00014 0.00000 0.00277 0.00162 1.97991 A17 1.90938 -0.00006 0.00000 -0.00410 -0.00358 1.90580 A18 1.91803 0.00012 0.00000 0.00333 0.00348 1.92151 A19 1.88258 0.00006 0.00000 -0.00773 -0.00740 1.87518 A20 1.92355 -0.00001 0.00000 -0.00196 -0.00160 1.92194 A21 1.84701 0.00003 0.00000 0.00781 0.00764 1.85465 A22 2.09989 -0.00015 0.00000 -0.00996 -0.00991 2.08998 A23 2.02218 0.00003 0.00000 -0.00392 -0.00347 2.01871 A24 1.71248 0.00017 0.00000 0.03320 0.03244 1.74492 A25 2.09218 0.00022 0.00000 0.01611 0.01568 2.10787 A26 1.62779 -0.00018 0.00000 -0.01891 -0.01882 1.60898 A27 1.72160 -0.00023 0.00000 -0.01935 -0.01861 1.70299 A28 2.06689 -0.00002 0.00000 -0.00639 -0.00671 2.06018 A29 2.09888 0.00003 0.00000 0.00003 0.00014 2.09902 A30 2.10483 -0.00001 0.00000 0.00635 0.00651 2.11135 A31 2.35516 -0.00004 0.00000 -0.00165 -0.00134 2.35383 A32 1.90342 -0.00008 0.00000 -0.00060 -0.00129 1.90212 A33 2.02461 0.00012 0.00000 0.00225 0.00257 2.02718 A34 1.77733 -0.00019 0.00000 -0.06086 -0.05995 1.71738 A35 1.86206 -0.00003 0.00000 0.01233 0.01056 1.87262 A36 1.55329 0.00014 0.00000 0.01464 0.01534 1.56863 A37 1.86625 -0.00004 0.00000 0.00236 0.00186 1.86811 A38 2.09403 0.00010 0.00000 0.01232 0.01220 2.10623 A39 2.20133 -0.00003 0.00000 0.00020 0.00046 2.20179 A40 1.88792 -0.00001 0.00000 -0.01034 -0.01197 1.87594 A41 1.71707 0.00018 0.00000 0.04102 0.04187 1.75894 A42 1.57520 -0.00012 0.00000 -0.02325 -0.02245 1.55274 A43 1.86866 -0.00006 0.00000 -0.00362 -0.00401 1.86466 A44 2.19052 0.00002 0.00000 0.01328 0.01365 2.20417 A45 2.10601 0.00003 0.00000 -0.01147 -0.01130 2.09471 A46 2.35373 0.00007 0.00000 -0.00058 -0.00043 2.35329 A47 1.90163 0.00001 0.00000 0.00376 0.00264 1.90426 A48 2.02740 -0.00008 0.00000 -0.00199 -0.00184 2.02556 A49 1.88295 0.00021 0.00000 0.00339 0.00213 1.88508 D1 0.60625 0.00003 0.00000 -0.00193 -0.00197 0.60428 D2 -2.94031 -0.00010 0.00000 -0.02357 -0.02301 -2.96332 D3 -1.21194 0.00004 0.00000 0.02031 0.02120 -1.19074 D4 -2.70342 0.00003 0.00000 -0.00359 -0.00397 -2.70739 D5 0.03321 -0.00010 0.00000 -0.02523 -0.02502 0.00819 D6 1.76157 0.00004 0.00000 0.01865 0.01920 1.78077 D7 0.01960 -0.00010 0.00000 -0.01622 -0.01619 0.00341 D8 2.99246 -0.00009 0.00000 -0.01567 -0.01596 2.97651 D9 -2.95481 -0.00007 0.00000 -0.01447 -0.01410 -2.96891 D10 0.01806 -0.00006 0.00000 -0.01391 -0.01387 0.00418 D11 -0.64630 0.00020 0.00000 0.05464 0.05457 -0.59173 D12 1.45145 0.00021 0.00000 0.06038 0.06050 1.51195 D13 -2.81499 0.00017 0.00000 0.05593 0.05624 -2.75875 D14 2.87943 0.00032 0.00000 0.07868 0.07848 2.95791 D15 -1.30601 0.00034 0.00000 0.08441 0.08442 -1.22160 D16 0.71074 0.00029 0.00000 0.07996 0.08015 0.79089 D17 1.07642 0.00022 0.00000 0.07088 0.07002 1.14644 D18 -3.10902 0.00024 0.00000 0.07661 0.07595 -3.03307 D19 -1.09227 0.00019 0.00000 0.07217 0.07169 -1.02058 D20 1.06945 -0.00030 0.00000 -0.08277 -0.08233 0.98712 D21 3.00912 -0.00029 0.00000 -0.07290 -0.07316 2.93596 D22 -1.16087 -0.00027 0.00000 -0.08475 -0.08512 -1.24600 D23 -1.02766 -0.00036 0.00000 -0.09623 -0.09526 -1.12291 D24 0.91201 -0.00035 0.00000 -0.08635 -0.08609 0.82593 D25 3.02520 -0.00032 0.00000 -0.09820 -0.09805 2.92716 D26 -3.09005 -0.00032 0.00000 -0.09237 -0.09140 3.10173 D27 -1.15037 -0.00032 0.00000 -0.08249 -0.08224 -1.23261 D28 0.96282 -0.00029 0.00000 -0.09434 -0.09420 0.86862 D29 0.10018 -0.00025 0.00000 -0.07793 -0.07792 0.02226 D30 2.20178 -0.00030 0.00000 -0.08884 -0.08879 2.11300 D31 -2.06065 -0.00022 0.00000 -0.07990 -0.07966 -2.14032 D32 -1.97587 -0.00028 0.00000 -0.08435 -0.08439 -2.06026 D33 0.12573 -0.00033 0.00000 -0.09526 -0.09526 0.03048 D34 2.14648 -0.00025 0.00000 -0.08632 -0.08613 2.06035 D35 2.27082 -0.00029 0.00000 -0.08090 -0.08114 2.18968 D36 -1.91076 -0.00034 0.00000 -0.09182 -0.09201 -2.00277 D37 0.10999 -0.00027 0.00000 -0.08287 -0.08289 0.02710 D38 0.49572 0.00006 0.00000 0.05952 0.05961 0.55533 D39 -3.03659 0.00037 0.00000 0.06926 0.06948 -2.96710 D40 -1.22570 0.00020 0.00000 0.06383 0.06455 -1.16115 D41 -1.62102 0.00017 0.00000 0.06835 0.06825 -1.55277 D42 1.12987 0.00048 0.00000 0.07808 0.07812 1.20799 D43 2.94075 0.00032 0.00000 0.07265 0.07319 3.01394 D44 2.65353 0.00010 0.00000 0.06440 0.06414 2.71767 D45 -0.87877 0.00042 0.00000 0.07414 0.07401 -0.80477 D46 0.93211 0.00025 0.00000 0.06871 0.06908 1.00119 D47 -0.58629 0.00008 0.00000 -0.00941 -0.00944 -0.59572 D48 2.72462 0.00007 0.00000 -0.00932 -0.00901 2.71561 D49 2.96160 -0.00020 0.00000 -0.01478 -0.01518 2.94643 D50 -0.01067 -0.00021 0.00000 -0.01469 -0.01476 -0.02543 D51 1.18301 0.00014 0.00000 0.01624 0.01543 1.19844 D52 -1.78926 0.00013 0.00000 0.01633 0.01585 -1.77341 D53 -0.84167 -0.00014 0.00000 -0.06722 -0.06740 -0.90907 D54 1.11179 -0.00028 0.00000 -0.08514 -0.08596 1.02583 D55 -2.94410 -0.00026 0.00000 -0.07701 -0.07727 -3.02138 D56 -2.95794 0.00002 0.00000 -0.05832 -0.05813 -3.01607 D57 -1.00448 -0.00011 0.00000 -0.07624 -0.07669 -1.08117 D58 1.22281 -0.00009 0.00000 -0.06811 -0.06800 1.15481 D59 1.21543 -0.00013 0.00000 -0.06776 -0.06782 1.14761 D60 -3.11429 -0.00026 0.00000 -0.08569 -0.08638 3.08251 D61 -0.88700 -0.00025 0.00000 -0.07756 -0.07769 -0.96469 D62 -1.18070 -0.00026 0.00000 -0.05877 -0.05950 -1.24021 D63 -3.13100 -0.00013 0.00000 -0.04814 -0.04774 3.10445 D64 0.49048 -0.00018 0.00000 -0.07468 -0.07474 0.41574 D65 1.96213 -0.00041 0.00000 -0.04801 -0.04887 1.91325 D66 0.01183 -0.00029 0.00000 -0.03738 -0.03711 -0.02528 D67 -2.64988 -0.00034 0.00000 -0.06392 -0.06411 -2.71399 D68 -0.04430 0.00061 0.00000 0.07667 0.07626 0.03196 D69 3.09826 0.00048 0.00000 0.08515 0.08466 -3.10027 D70 -0.03257 0.00028 0.00000 0.08784 0.08788 0.05530 D71 -1.86766 0.00011 0.00000 0.04729 0.04726 -1.82040 D72 1.78044 0.00012 0.00000 0.05527 0.05499 1.83543 D73 1.85871 0.00004 0.00000 0.02551 0.02563 1.88434 D74 0.02363 -0.00013 0.00000 -0.01503 -0.01498 0.00864 D75 -2.61146 -0.00012 0.00000 -0.00706 -0.00725 -2.61871 D76 -1.80085 0.00014 0.00000 0.05853 0.05876 -1.74209 D77 2.64725 -0.00003 0.00000 0.01799 0.01814 2.66539 D78 0.01216 -0.00002 0.00000 0.02596 0.02587 0.03804 D79 1.10083 0.00069 0.00000 0.10635 0.10726 1.20809 D80 -2.00690 0.00048 0.00000 0.05897 0.06008 -1.94682 D81 3.05596 0.00073 0.00000 0.11014 0.10964 -3.11759 D82 -0.05177 0.00052 0.00000 0.06277 0.06246 0.01069 D83 -0.56263 0.00072 0.00000 0.11113 0.11102 -0.45161 D84 2.61283 0.00050 0.00000 0.06375 0.06384 2.67667 D85 0.05901 -0.00068 0.00000 -0.08580 -0.08559 -0.02658 D86 -3.05584 -0.00086 0.00000 -0.12322 -0.12284 3.10451 Item Value Threshold Converged? Maximum Force 0.001427 0.000450 NO RMS Force 0.000287 0.000300 YES Maximum Displacement 0.192873 0.001800 NO RMS Displacement 0.053540 0.001200 NO Predicted change in Energy=-1.213755D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.324562 -0.686122 -0.669629 2 6 0 -1.401979 -1.357011 0.119078 3 6 0 -1.000181 -0.784658 1.433046 4 6 0 -0.966838 0.740188 1.445717 5 6 0 -1.372629 1.353391 0.147879 6 6 0 -2.314890 0.711403 -0.656609 7 1 0 -2.934138 -1.228546 -1.404555 8 1 0 -1.266871 -2.444288 0.008827 9 1 0 -1.748642 -1.145053 2.193356 10 1 0 -1.676426 1.119944 2.235401 11 1 0 -1.199467 2.439125 0.057615 12 1 0 -2.920933 1.276832 -1.379969 13 1 0 0.056654 1.102018 1.741482 14 1 0 -0.002895 -1.198021 1.749474 15 6 0 1.397310 1.166011 -0.259593 16 6 0 0.272211 0.695541 -1.109836 17 6 0 0.289126 -0.715320 -1.074496 18 6 0 1.418619 -1.110558 -0.191664 19 1 0 -0.107057 1.315570 -1.926067 20 1 0 -0.043496 -1.386638 -1.870846 21 8 0 1.856763 2.257260 0.032942 22 8 0 1.896391 -2.172471 0.169587 23 8 0 2.048799 0.049009 0.297164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386835 0.000000 3 C 2.486953 1.488470 0.000000 4 C 2.890062 2.519437 1.525263 0.000000 5 C 2.394600 2.710714 2.522226 1.491666 0.000000 6 C 1.397619 2.390279 2.886748 2.497568 1.395423 7 H 1.098145 2.164595 3.462542 3.983745 3.393340 8 H 2.161055 1.101172 2.203155 3.506502 3.801695 9 H 2.956178 2.113701 1.126121 2.173549 3.250782 10 H 3.481544 3.269472 2.174532 1.127533 2.122390 11 H 3.400278 3.802030 3.510598 2.206203 1.103155 12 H 2.171043 3.389910 3.981467 3.477207 2.176563 13 H 3.831591 3.287344 2.184395 1.125138 2.155367 14 H 3.391790 2.154276 1.124978 2.185888 3.309226 15 C 4.177422 3.787486 3.523932 2.945946 2.806012 16 C 2.974223 2.919950 3.205654 2.840437 2.172581 17 C 2.645020 2.167076 2.820441 3.169767 2.921505 18 C 3.797367 2.848345 2.931977 3.434629 3.738635 19 H 3.240792 3.605846 4.061067 3.526926 2.429887 20 H 2.671498 2.409595 3.491894 4.046669 3.653710 21 O 5.161452 4.867214 4.401783 3.502880 3.355467 22 O 4.553016 3.398053 3.451447 4.279038 4.808187 23 O 4.538875 3.730479 3.358796 3.300147 3.664678 6 7 8 9 10 6 C 0.000000 7 H 2.169399 0.000000 8 H 3.391096 2.501090 0.000000 9 H 3.448096 3.789107 2.586944 0.000000 10 H 2.989692 4.510711 4.222453 2.266538 0.000000 11 H 2.176995 4.312636 4.884121 4.208243 2.590459 12 H 1.100113 2.505533 4.302488 4.473080 3.826788 13 H 3.395238 4.926856 4.162944 2.917638 1.802177 14 H 3.844535 4.305927 2.486095 1.802073 2.899964 15 C 3.760946 5.079988 4.494904 4.610313 3.959162 16 C 2.626548 3.750952 3.671335 4.287506 3.894600 17 C 2.998511 3.280513 2.565939 3.875051 4.264622 18 C 4.180287 4.520123 3.005144 3.964978 4.521624 19 H 2.617454 3.838865 4.384691 5.071401 4.451853 20 H 3.321953 2.932273 2.479605 4.414025 5.080420 21 O 4.501982 6.096718 5.644664 5.407593 4.315986 22 O 5.170514 5.167487 3.178987 4.293890 5.279451 23 O 4.515554 5.418270 4.158525 4.409295 4.333701 11 12 13 14 15 11 H 0.000000 12 H 2.526067 0.000000 13 H 2.490201 4.317411 0.000000 14 H 4.186048 4.943000 2.300824 0.000000 15 C 2.909414 4.462594 2.409513 3.403758 0.000000 16 C 2.562979 3.256845 2.888201 3.440481 1.486642 17 C 3.667166 3.790312 3.359538 2.879771 2.330568 18 C 4.417777 5.093467 3.238440 2.407564 2.277681 19 H 2.527988 2.866639 3.677406 4.454053 2.250027 20 H 4.437531 3.951541 4.387750 3.625457 3.344857 21 O 3.061735 5.077789 2.737533 4.282963 1.219631 22 O 5.555509 6.124167 4.071580 2.655726 3.402754 23 O 4.039959 5.386888 2.676476 2.806017 1.407874 16 17 18 19 20 16 C 0.000000 17 C 1.411405 0.000000 18 C 2.327935 1.487064 0.000000 19 H 1.092938 2.237554 3.349916 0.000000 20 H 2.239257 1.093378 2.243580 2.703519 0.000000 21 O 2.501143 3.538381 3.403618 2.929349 4.529170 22 O 3.535586 2.500866 1.219191 4.535636 2.923022 23 O 2.356675 2.358410 1.407364 3.345840 3.337521 21 22 23 21 O 0.000000 22 O 4.432015 0.000000 23 O 2.232278 2.230353 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.328606 -0.612282 -0.689840 2 6 0 -1.421547 -1.334157 0.071376 3 6 0 -1.000950 -0.818755 1.402917 4 6 0 -0.927640 0.703328 1.468614 5 6 0 -1.321126 1.371895 0.194545 6 6 0 -2.282292 0.783207 -0.628140 7 1 0 -2.954385 -1.112606 -1.440838 8 1 0 -1.315297 -2.420067 -0.077245 9 1 0 -1.756306 -1.185871 2.153125 10 1 0 -1.624661 1.073618 2.273832 11 1 0 -1.119857 2.455236 0.141513 12 1 0 -2.875488 1.389185 -1.328966 13 1 0 0.105863 1.027790 1.772804 14 1 0 -0.013887 -1.268787 1.700832 15 6 0 1.441717 1.126718 -0.230058 16 6 0 0.302132 0.715751 -1.091775 17 6 0 0.282192 -0.695444 -1.105714 18 6 0 1.403592 -1.150614 -0.241629 19 1 0 -0.063216 1.373611 -1.884399 20 1 0 -0.070291 -1.329613 -1.923676 21 8 0 1.930473 2.194725 0.098544 22 8 0 1.854469 -2.236602 0.080503 23 8 0 2.065394 -0.025669 0.284858 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2221034 0.8815784 0.6758002 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.7371365144 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\Regioselectivity\Exo\guess3 frozen\distance2\KK_exo_distance2_frozen2_DER.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999925 -0.010586 -0.001028 -0.006081 Ang= -1.40 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.501926183956E-01 A.U. after 15 cycles NFock= 14 Conv=0.98D-08 -V/T= 0.9989 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 -0.004389844 0.004397146 -0.004420452 2 6 0.003536818 -0.004047174 0.004801306 3 6 0.000846598 0.002313876 0.001404380 4 6 -0.000191844 -0.001179984 -0.000512199 5 6 -0.001441460 -0.000901757 0.000371197 6 6 0.000927180 0.001518430 0.000959646 7 1 -0.000881891 -0.000390429 -0.000926149 8 1 0.001009209 -0.001077753 -0.000137126 9 1 0.000200287 0.000308734 0.000394429 10 1 0.000594095 -0.000501507 -0.000923264 11 1 -0.000430615 -0.000699040 -0.000256551 12 1 0.000486101 0.000041160 0.000432290 13 1 -0.000758620 -0.000528913 -0.000054483 14 1 -0.000703388 0.000725501 0.000051045 15 6 -0.000547181 -0.000231456 -0.001150684 16 6 -0.000996375 -0.001830110 -0.000631031 17 6 -0.000861127 0.001844718 -0.002179786 18 6 -0.000746346 0.000279340 -0.001061342 19 1 0.000520768 -0.000380652 0.000109370 20 1 -0.000245330 0.000772932 0.000046451 21 8 0.000493170 0.002083800 0.000873519 22 8 0.001066444 -0.003120096 0.001215148 23 8 0.002513350 0.000603234 0.001594287 ------------------------------------------------------------------- Cartesian Forces: Max 0.004801306 RMS 0.001618734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007346443 RMS 0.000893568 Search for a saddle point. Step number 37 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 7 8 10 11 12 14 15 16 17 18 19 21 22 23 24 25 26 27 28 29 30 31 34 36 37 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08034 0.00183 0.00399 0.00809 0.00849 Eigenvalues --- 0.01395 0.01807 0.01963 0.02010 0.02327 Eigenvalues --- 0.02638 0.03015 0.03269 0.03688 0.03939 Eigenvalues --- 0.03971 0.04427 0.04976 0.05345 0.05462 Eigenvalues --- 0.06528 0.07001 0.07283 0.07462 0.08267 Eigenvalues --- 0.08597 0.08715 0.09447 0.09714 0.10503 Eigenvalues --- 0.11882 0.12958 0.13129 0.15033 0.15103 Eigenvalues --- 0.15776 0.20399 0.22582 0.24994 0.25077 Eigenvalues --- 0.28446 0.30034 0.31179 0.31196 0.31207 Eigenvalues --- 0.31443 0.31683 0.32506 0.33377 0.33418 Eigenvalues --- 0.33848 0.33917 0.33946 0.33998 0.35153 Eigenvalues --- 0.37740 0.43387 0.47128 0.48583 0.54874 Eigenvalues --- 0.65448 0.94963 1.00804 Eigenvectors required to have negative eigenvalues: R15 R6 R20 D77 D75 1 0.57568 0.55219 -0.15815 0.14461 -0.13989 D64 R13 D67 D47 D84 1 -0.12570 -0.12237 -0.12213 0.11783 0.11567 RFO step: Lambda0=4.490604829D-06 Lambda=-4.49686994D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02552576 RMS(Int)= 0.00024422 Iteration 2 RMS(Cart)= 0.00031904 RMS(Int)= 0.00008284 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00008284 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62074 0.00735 0.00000 0.01616 0.01616 2.63689 R2 2.64112 -0.00063 0.00000 -0.00178 -0.00176 2.63936 R3 2.07519 0.00130 0.00000 0.00283 0.00283 2.07802 R4 2.81280 0.00142 0.00000 0.00272 0.00273 2.81553 R5 2.08091 0.00120 0.00000 0.00236 0.00236 2.08328 R6 4.09518 0.00082 0.00000 0.00165 0.00162 4.09680 R7 2.88233 -0.00208 0.00000 -0.00704 -0.00703 2.87530 R8 2.12806 0.00003 0.00000 0.00008 0.00008 2.12814 R9 2.12590 -0.00088 0.00000 -0.00227 -0.00227 2.12363 R10 2.81884 -0.00054 0.00000 -0.00425 -0.00424 2.81460 R11 2.13073 -0.00119 0.00000 -0.00304 -0.00304 2.12769 R12 2.12620 -0.00087 0.00000 -0.00245 -0.00245 2.12376 R13 2.63697 -0.00193 0.00000 -0.00234 -0.00233 2.63464 R14 2.08466 -0.00073 0.00000 -0.00188 -0.00188 2.08278 R15 4.10558 0.00103 0.00000 -0.00330 -0.00328 4.10230 R16 2.07891 -0.00053 0.00000 -0.00126 -0.00126 2.07765 R17 2.80935 0.00151 0.00000 0.00313 0.00313 2.81248 R18 2.30477 0.00226 0.00000 0.00198 0.00198 2.30675 R19 2.66050 0.00172 0.00000 0.00352 0.00352 2.66402 R20 2.66717 -0.00092 0.00000 -0.00286 -0.00290 2.66427 R21 2.06535 -0.00048 0.00000 -0.00094 -0.00094 2.06441 R22 2.81014 0.00205 0.00000 0.00307 0.00307 2.81322 R23 2.06619 -0.00043 0.00000 -0.00141 -0.00141 2.06478 R24 2.30394 0.00350 0.00000 0.00295 0.00295 2.30689 R25 2.65953 0.00215 0.00000 0.00464 0.00465 2.66418 A1 2.06442 -0.00148 0.00000 -0.00340 -0.00344 2.06098 A2 2.10706 0.00103 0.00000 0.00125 0.00128 2.10834 A3 2.09901 0.00044 0.00000 0.00214 0.00215 2.10115 A4 2.08932 -0.00066 0.00000 -0.00130 -0.00126 2.08805 A5 2.09709 0.00040 0.00000 0.00514 0.00504 2.10214 A6 1.63349 -0.00040 0.00000 -0.01198 -0.01204 1.62145 A7 2.02076 0.00042 0.00000 0.00113 0.00113 2.02189 A8 1.73320 0.00017 0.00000 0.00817 0.00804 1.74125 A9 1.71275 -0.00017 0.00000 -0.00793 -0.00776 1.70500 A10 1.97975 -0.00066 0.00000 0.00108 0.00102 1.98077 A11 1.86872 0.00062 0.00000 0.00409 0.00410 1.87282 A12 1.92443 0.00044 0.00000 0.00034 0.00037 1.92480 A13 1.90590 -0.00008 0.00000 -0.00088 -0.00081 1.90509 A14 1.92370 -0.00012 0.00000 -0.00333 -0.00337 1.92033 A15 1.85636 -0.00016 0.00000 -0.00125 -0.00126 1.85510 A16 1.97991 0.00135 0.00000 0.00199 0.00193 1.98184 A17 1.90580 -0.00025 0.00000 -0.00082 -0.00075 1.90505 A18 1.92151 -0.00077 0.00000 -0.00122 -0.00126 1.92025 A19 1.87518 -0.00057 0.00000 -0.00224 -0.00222 1.87296 A20 1.92194 -0.00008 0.00000 0.00167 0.00169 1.92364 A21 1.85465 0.00026 0.00000 0.00047 0.00046 1.85511 A22 2.08998 0.00077 0.00000 0.00010 0.00013 2.09011 A23 2.01871 0.00014 0.00000 0.00257 0.00256 2.02127 A24 1.74492 -0.00043 0.00000 -0.00283 -0.00293 1.74199 A25 2.10787 -0.00098 0.00000 -0.00453 -0.00455 2.10332 A26 1.60898 0.00053 0.00000 0.00768 0.00761 1.61659 A27 1.70299 0.00001 0.00000 -0.00049 -0.00034 1.70264 A28 2.06018 0.00068 0.00000 0.00129 0.00126 2.06144 A29 2.09902 0.00004 0.00000 0.00220 0.00221 2.10123 A30 2.11135 -0.00071 0.00000 -0.00345 -0.00344 2.10791 A31 2.35383 -0.00033 0.00000 -0.00042 -0.00042 2.35341 A32 1.90212 0.00047 0.00000 0.00123 0.00119 1.90331 A33 2.02718 -0.00013 0.00000 -0.00072 -0.00072 2.02646 A34 1.71738 0.00006 0.00000 0.01739 0.01755 1.73493 A35 1.87262 0.00011 0.00000 0.00221 0.00182 1.87444 A36 1.56863 -0.00015 0.00000 -0.00388 -0.00373 1.56490 A37 1.86811 0.00015 0.00000 -0.00031 -0.00035 1.86776 A38 2.10623 -0.00029 0.00000 -0.00365 -0.00372 2.10251 A39 2.20179 0.00011 0.00000 -0.00295 -0.00294 2.19884 A40 1.87594 0.00002 0.00000 0.00047 0.00009 1.87603 A41 1.75894 -0.00052 0.00000 -0.01601 -0.01585 1.74309 A42 1.55274 0.00030 0.00000 0.00978 0.00997 1.56271 A43 1.86466 0.00040 0.00000 0.00211 0.00213 1.86679 A44 2.20417 -0.00022 0.00000 -0.00560 -0.00560 2.19857 A45 2.09471 -0.00014 0.00000 0.00557 0.00557 2.10028 A46 2.35329 -0.00015 0.00000 0.00009 0.00009 2.35339 A47 1.90426 -0.00005 0.00000 -0.00067 -0.00071 1.90355 A48 2.02556 0.00019 0.00000 0.00068 0.00068 2.02624 A49 1.88508 -0.00097 0.00000 -0.00187 -0.00189 1.88319 D1 0.60428 -0.00024 0.00000 -0.00294 -0.00292 0.60136 D2 -2.96332 0.00030 0.00000 0.01055 0.01065 -2.95267 D3 -1.19074 -0.00007 0.00000 -0.00504 -0.00487 -1.19561 D4 -2.70739 -0.00028 0.00000 -0.00279 -0.00284 -2.71024 D5 0.00819 0.00026 0.00000 0.01069 0.01072 0.01891 D6 1.78077 -0.00011 0.00000 -0.00490 -0.00479 1.77598 D7 0.00341 -0.00002 0.00000 -0.00278 -0.00275 0.00066 D8 2.97651 -0.00006 0.00000 -0.00281 -0.00286 2.97365 D9 -2.96891 -0.00004 0.00000 -0.00283 -0.00275 -2.97166 D10 0.00418 -0.00008 0.00000 -0.00286 -0.00285 0.00134 D11 -0.59173 0.00029 0.00000 0.01207 0.01203 -0.57970 D12 1.51195 0.00021 0.00000 0.01443 0.01446 1.52641 D13 -2.75875 0.00059 0.00000 0.01539 0.01543 -2.74332 D14 2.95791 -0.00024 0.00000 -0.00184 -0.00190 2.95601 D15 -1.22160 -0.00032 0.00000 0.00052 0.00053 -1.22107 D16 0.79089 0.00007 0.00000 0.00148 0.00150 0.79239 D17 1.14644 -0.00026 0.00000 0.00254 0.00235 1.14879 D18 -3.03307 -0.00034 0.00000 0.00490 0.00478 -3.02829 D19 -1.02058 0.00005 0.00000 0.00586 0.00575 -1.01483 D20 0.98712 -0.00009 0.00000 0.03925 0.03920 1.02631 D21 2.93596 0.00014 0.00000 0.03508 0.03505 2.97102 D22 -1.24600 0.00002 0.00000 0.04137 0.04131 -1.20469 D23 -1.12291 0.00064 0.00000 0.04192 0.04192 -1.08099 D24 0.82593 0.00088 0.00000 0.03776 0.03778 0.86371 D25 2.92716 0.00076 0.00000 0.04405 0.04403 2.97119 D26 3.10173 0.00021 0.00000 0.04078 0.04081 -3.14064 D27 -1.23261 0.00044 0.00000 0.03662 0.03667 -1.19594 D28 0.86862 0.00032 0.00000 0.04291 0.04292 0.91154 D29 0.02226 0.00026 0.00000 -0.01507 -0.01507 0.00718 D30 2.11300 0.00024 0.00000 -0.01718 -0.01716 2.09584 D31 -2.14032 -0.00003 0.00000 -0.01779 -0.01775 -2.15806 D32 -2.06026 -0.00005 0.00000 -0.02033 -0.02036 -2.08062 D33 0.03048 -0.00006 0.00000 -0.02244 -0.02244 0.00803 D34 2.06035 -0.00034 0.00000 -0.02304 -0.02303 2.03732 D35 2.18968 0.00026 0.00000 -0.01640 -0.01644 2.17323 D36 -2.00277 0.00024 0.00000 -0.01851 -0.01853 -2.02130 D37 0.02710 -0.00003 0.00000 -0.01911 -0.01912 0.00799 D38 0.55533 0.00052 0.00000 0.01361 0.01364 0.56897 D39 -2.96710 0.00013 0.00000 0.00754 0.00761 -2.95950 D40 -1.16115 -0.00005 0.00000 0.00622 0.00639 -1.15476 D41 -1.55277 0.00038 0.00000 0.01494 0.01491 -1.53785 D42 1.20799 0.00000 0.00000 0.00887 0.00887 1.21686 D43 3.01394 -0.00018 0.00000 0.00755 0.00766 3.02160 D44 2.71767 0.00043 0.00000 0.01475 0.01471 2.73238 D45 -0.80477 0.00004 0.00000 0.00868 0.00868 -0.79609 D46 1.00119 -0.00014 0.00000 0.00736 0.00746 1.00865 D47 -0.59572 -0.00002 0.00000 -0.00303 -0.00304 -0.59877 D48 2.71561 -0.00005 0.00000 -0.00357 -0.00351 2.71210 D49 2.94643 0.00012 0.00000 0.00172 0.00166 2.94808 D50 -0.02543 0.00008 0.00000 0.00118 0.00118 -0.02424 D51 1.19844 -0.00007 0.00000 -0.00174 -0.00190 1.19654 D52 -1.77341 -0.00011 0.00000 -0.00228 -0.00237 -1.77578 D53 -0.90907 -0.00026 0.00000 0.02934 0.02932 -0.87975 D54 1.02583 -0.00004 0.00000 0.03638 0.03640 1.06223 D55 -3.02138 0.00005 0.00000 0.03221 0.03220 -2.98917 D56 -3.01607 -0.00111 0.00000 0.02791 0.02790 -2.98818 D57 -1.08117 -0.00089 0.00000 0.03495 0.03497 -1.04620 D58 1.15481 -0.00080 0.00000 0.03078 0.03078 1.18559 D59 1.14761 -0.00021 0.00000 0.03120 0.03119 1.17880 D60 3.08251 0.00001 0.00000 0.03825 0.03827 3.12078 D61 -0.96469 0.00010 0.00000 0.03408 0.03407 -0.93062 D62 -1.24021 0.00034 0.00000 0.03189 0.03169 -1.20851 D63 3.10445 0.00016 0.00000 0.02288 0.02297 3.12742 D64 0.41574 0.00015 0.00000 0.03715 0.03717 0.45291 D65 1.91325 0.00019 0.00000 0.02234 0.02211 1.93536 D66 -0.02528 0.00001 0.00000 0.01333 0.01339 -0.01189 D67 -2.71399 0.00000 0.00000 0.02760 0.02758 -2.68641 D68 0.03196 -0.00007 0.00000 -0.01428 -0.01435 0.01761 D69 -3.10027 -0.00019 0.00000 -0.02181 -0.02192 -3.12219 D70 0.05530 -0.00055 0.00000 -0.04424 -0.04425 0.01105 D71 -1.82040 -0.00015 0.00000 -0.02727 -0.02732 -1.84772 D72 1.83543 -0.00024 0.00000 -0.03353 -0.03363 1.80180 D73 1.88434 -0.00038 0.00000 -0.02399 -0.02395 1.86039 D74 0.00864 0.00003 0.00000 -0.00703 -0.00702 0.00162 D75 -2.61871 -0.00006 0.00000 -0.01329 -0.01333 -2.63205 D76 -1.74209 -0.00050 0.00000 -0.03945 -0.03936 -1.78145 D77 2.66539 -0.00009 0.00000 -0.02248 -0.02242 2.64297 D78 0.03804 -0.00019 0.00000 -0.02874 -0.02874 0.00930 D79 1.20809 -0.00011 0.00000 -0.00541 -0.00519 1.20289 D80 -1.94682 -0.00001 0.00000 0.00378 0.00405 -1.94277 D81 -3.11759 -0.00017 0.00000 -0.01067 -0.01078 -3.12837 D82 0.01069 -0.00006 0.00000 -0.00148 -0.00154 0.00915 D83 -0.45161 -0.00012 0.00000 -0.00874 -0.00876 -0.46036 D84 2.67667 -0.00002 0.00000 0.00045 0.00048 2.67715 D85 -0.02658 0.00009 0.00000 0.00990 0.00998 -0.01660 D86 3.10451 0.00017 0.00000 0.01716 0.01727 3.12178 Item Value Threshold Converged? Maximum Force 0.007346 0.000450 NO RMS Force 0.000894 0.000300 NO Maximum Displacement 0.113458 0.001800 NO RMS Displacement 0.025533 0.001200 NO Predicted change in Energy=-2.327192D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.321776 -0.696278 -0.666498 2 6 0 -1.387938 -1.356568 0.132914 3 6 0 -0.988661 -0.765292 1.440895 4 6 0 -0.981770 0.756237 1.441808 5 6 0 -1.384723 1.353977 0.138462 6 6 0 -2.319859 0.700403 -0.662869 7 1 0 -2.928495 -1.249793 -1.397745 8 1 0 -1.232792 -2.443087 0.029266 9 1 0 -1.722686 -1.131927 2.212274 10 1 0 -1.706081 1.128432 2.219335 11 1 0 -1.223094 2.439581 0.037991 12 1 0 -2.925893 1.259344 -1.390257 13 1 0 0.030942 1.136261 1.746800 14 1 0 0.018009 -1.154894 1.753463 15 6 0 1.408022 1.145813 -0.236616 16 6 0 0.277280 0.702465 -1.096788 17 6 0 0.281071 -0.707379 -1.088925 18 6 0 1.413384 -1.133742 -0.221587 19 1 0 -0.084374 1.338863 -1.907732 20 1 0 -0.069740 -1.354589 -1.896328 21 8 0 1.865761 2.228356 0.092982 22 8 0 1.876722 -2.209587 0.122085 23 8 0 2.061562 0.011010 0.285373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395384 0.000000 3 C 2.494607 1.489913 0.000000 4 C 2.889701 2.518357 1.521545 0.000000 5 C 2.393654 2.710553 2.518828 1.489420 0.000000 6 C 1.396687 2.394343 2.888974 2.494648 1.394192 7 H 1.099640 2.174313 3.472114 3.984590 3.394523 8 H 2.172858 1.102423 2.206194 3.506274 3.801671 9 H 2.972546 2.118079 1.126162 2.169732 3.254939 10 H 3.469392 3.260306 2.169529 1.125924 2.117586 11 H 3.396619 3.800912 3.506324 2.205127 1.102159 12 H 2.171001 3.395343 3.983395 3.471789 2.172819 13 H 3.836338 3.291208 2.179237 1.123843 2.153661 14 H 3.397225 2.154887 1.123776 2.179244 3.297016 15 C 4.182044 3.770392 3.494346 2.946181 2.825498 16 C 2.982738 2.919715 3.193235 2.834178 2.170844 17 C 2.636927 2.167932 2.831177 3.184579 2.920708 18 C 3.786918 2.832443 2.944388 3.475006 3.761354 19 H 3.269316 3.623378 4.056908 3.516275 2.424468 20 H 2.649061 2.419809 3.511231 4.053459 3.633989 21 O 5.163890 4.841470 4.350462 3.477772 3.366341 22 O 4.532037 3.374280 3.469246 4.325362 4.830764 23 O 4.540922 3.713835 3.352870 3.339846 3.701624 6 7 8 9 10 6 C 0.000000 7 H 2.171116 0.000000 8 H 3.397395 2.517085 0.000000 9 H 3.461285 3.807901 2.593195 0.000000 10 H 2.977756 4.498169 4.216178 2.260431 0.000000 11 H 2.172289 4.310593 4.882685 4.211029 2.590492 12 H 1.099448 2.509150 4.311570 4.488219 3.812378 13 H 3.394517 4.933527 4.166375 2.904574 1.800167 14 H 3.840106 4.315207 2.489338 1.800293 2.898810 15 C 3.778516 5.088470 4.463720 4.581102 3.966061 16 C 2.633139 3.765485 3.666444 4.279574 3.887395 17 C 2.988011 3.269694 2.560238 3.884997 4.273589 18 C 4.182813 4.499860 2.963032 3.969713 4.561425 19 H 2.637178 3.879465 4.401587 5.075758 4.439245 20 H 3.287468 2.903799 2.499086 4.434233 5.077567 21 O 4.519443 6.107755 5.606020 5.353489 4.299914 22 O 5.166768 5.130420 3.119651 4.299533 5.327036 23 O 4.535557 5.415088 4.115939 4.397703 4.379952 11 12 13 14 15 11 H 0.000000 12 H 2.516421 0.000000 13 H 2.488228 4.312673 0.000000 14 H 4.171741 4.937416 2.291201 0.000000 15 C 2.944829 4.486267 2.414619 3.344518 0.000000 16 C 2.560550 3.264438 2.887015 3.411881 1.488298 17 C 3.665489 3.774045 3.391594 2.889402 2.330401 18 C 4.448262 5.091363 3.307357 2.418334 2.279611 19 H 2.508805 2.889348 3.661960 4.430988 2.248809 20 H 4.412204 3.904659 4.414392 3.656303 3.345210 21 O 3.096557 5.108710 2.700805 4.197351 1.220680 22 O 5.588443 6.114391 4.152265 2.688603 3.406912 23 O 4.092446 5.407474 2.743242 2.773216 1.409738 16 17 18 19 20 16 C 0.000000 17 C 1.409871 0.000000 18 C 2.329886 1.488689 0.000000 19 H 1.092440 2.234077 3.346662 0.000000 20 H 2.234090 1.092634 2.247930 2.693516 0.000000 21 O 2.503431 3.539305 3.406949 2.932078 4.532219 22 O 3.538914 2.503853 1.220751 4.534044 2.931506 23 O 2.360538 2.361128 1.409823 3.343343 3.341725 21 22 23 21 O 0.000000 22 O 4.438051 0.000000 23 O 2.234272 2.234251 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.311871 -0.681586 -0.670421 2 6 0 -1.379215 -1.352602 0.121405 3 6 0 -0.973250 -0.773158 1.432618 4 6 0 -0.958524 0.748266 1.444844 5 6 0 -1.362033 1.357774 0.147133 6 6 0 -2.302755 0.715001 -0.656395 7 1 0 -2.923469 -1.226511 -1.404051 8 1 0 -1.229953 -2.439098 0.009228 9 1 0 -1.706995 -1.141772 2.203319 10 1 0 -1.678737 1.118357 2.227169 11 1 0 -1.195100 2.443255 0.054294 12 1 0 -2.907932 1.282455 -1.377881 13 1 0 0.056977 1.120808 1.749792 14 1 0 0.032271 -1.170236 1.739425 15 6 0 1.428546 1.138102 -0.237389 16 6 0 0.293139 0.706988 -1.097635 17 6 0 0.289696 -0.702876 -1.100284 18 6 0 1.422217 -1.141499 -0.239354 19 1 0 -0.067498 1.351266 -1.902789 20 1 0 -0.066695 -1.342236 -1.911489 21 8 0 1.892768 2.215794 0.098967 22 8 0 1.880969 -2.222239 0.094982 23 8 0 2.077691 -0.003899 0.274282 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2202865 0.8805862 0.6751921 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5458903893 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\Regioselectivity\Exo\guess3 frozen\distance2\KK_exo_distance2_frozen2_DER.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999916 0.010152 0.000172 -0.008104 Ang= 1.49 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.504142351185E-01 A.U. after 14 cycles NFock= 13 Conv=0.57D-08 -V/T= 0.9989 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 0.000531163 -0.000211150 0.000294250 2 6 -0.000433493 0.000235260 -0.000352561 3 6 -0.000184701 -0.000283053 -0.000130044 4 6 -0.000002057 0.000186984 0.000155818 5 6 0.000359649 0.000192628 -0.000181868 6 6 -0.000241281 -0.000418050 -0.000152211 7 1 0.000078161 0.000009476 0.000172613 8 1 0.000064557 0.000163894 -0.000062118 9 1 -0.000010320 -0.000040473 0.000027339 10 1 -0.000103871 0.000075366 0.000144953 11 1 -0.000045724 0.000109836 -0.000062148 12 1 -0.000029826 0.000034696 -0.000009608 13 1 0.000137339 0.000065704 0.000090561 14 1 0.000122894 -0.000089987 -0.000024268 15 6 0.000006040 0.000135194 0.000030428 16 6 0.000012004 0.000549998 0.000375903 17 6 0.000043787 -0.000599093 0.000185478 18 6 0.000159867 -0.000263354 0.000063292 19 1 0.000118472 0.000060627 -0.000100006 20 1 -0.000005583 -0.000001233 -0.000047249 21 8 -0.000116750 -0.000307076 -0.000078715 22 8 -0.000225330 0.000490078 -0.000119349 23 8 -0.000234997 -0.000096274 -0.000220493 ------------------------------------------------------------------- Cartesian Forces: Max 0.000599093 RMS 0.000213083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000668051 RMS 0.000114871 Search for a saddle point. Step number 38 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 7 8 10 11 12 13 14 15 16 17 18 19 21 23 24 25 26 27 28 29 30 31 33 34 36 37 38 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07815 0.00098 0.00387 0.00800 0.00860 Eigenvalues --- 0.01356 0.01809 0.01939 0.02009 0.02330 Eigenvalues --- 0.02649 0.03042 0.03293 0.03677 0.03899 Eigenvalues --- 0.03987 0.04417 0.04969 0.05339 0.05454 Eigenvalues --- 0.06513 0.06974 0.07286 0.07473 0.08276 Eigenvalues --- 0.08567 0.08724 0.09453 0.09697 0.10463 Eigenvalues --- 0.11891 0.13004 0.13092 0.15037 0.15093 Eigenvalues --- 0.15777 0.20397 0.22593 0.24995 0.25079 Eigenvalues --- 0.28515 0.30076 0.31179 0.31196 0.31207 Eigenvalues --- 0.31508 0.31707 0.32690 0.33377 0.33426 Eigenvalues --- 0.33869 0.33917 0.33961 0.34003 0.35186 Eigenvalues --- 0.37874 0.43386 0.47314 0.48768 0.55029 Eigenvalues --- 0.65603 0.94976 1.00997 Eigenvectors required to have negative eigenvalues: R15 R6 R20 D77 D75 1 0.57365 0.55587 -0.15604 0.14519 -0.13704 D64 D67 R13 D47 D83 1 -0.12510 -0.12238 -0.12233 0.11841 0.11803 RFO step: Lambda0=7.237982298D-07 Lambda=-2.73243308D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01718669 RMS(Int)= 0.00010300 Iteration 2 RMS(Cart)= 0.00013631 RMS(Int)= 0.00003269 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003269 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63689 -0.00067 0.00000 -0.00378 -0.00376 2.63313 R2 2.63936 -0.00003 0.00000 -0.00003 -0.00001 2.63935 R3 2.07802 -0.00016 0.00000 -0.00074 -0.00074 2.07728 R4 2.81553 -0.00006 0.00000 -0.00027 -0.00028 2.81525 R5 2.08328 -0.00015 0.00000 -0.00061 -0.00061 2.08266 R6 4.09680 -0.00016 0.00000 0.00569 0.00569 4.10249 R7 2.87530 0.00035 0.00000 0.00217 0.00217 2.87748 R8 2.12814 0.00004 0.00000 0.00014 0.00014 2.12828 R9 2.12363 0.00013 0.00000 0.00104 0.00104 2.12467 R10 2.81460 0.00027 0.00000 0.00219 0.00219 2.81679 R11 2.12769 0.00019 0.00000 0.00134 0.00134 2.12903 R12 2.12376 0.00017 0.00000 0.00081 0.00081 2.12456 R13 2.63464 0.00032 0.00000 -0.00024 -0.00023 2.63441 R14 2.08278 0.00011 0.00000 0.00033 0.00033 2.08310 R15 4.10230 -0.00013 0.00000 -0.00155 -0.00156 4.10074 R16 2.07765 0.00004 0.00000 0.00004 0.00004 2.07770 R17 2.81248 -0.00029 0.00000 -0.00084 -0.00084 2.81163 R18 2.30675 -0.00034 0.00000 -0.00064 -0.00064 2.30611 R19 2.66402 -0.00009 0.00000 -0.00065 -0.00065 2.66336 R20 2.66427 0.00038 0.00000 0.00147 0.00145 2.66571 R21 2.06441 0.00007 0.00000 0.00059 0.00059 2.06500 R22 2.81322 -0.00029 0.00000 -0.00236 -0.00236 2.81086 R23 2.06478 0.00004 0.00000 -0.00013 -0.00013 2.06465 R24 2.30689 -0.00055 0.00000 -0.00112 -0.00112 2.30577 R25 2.66418 -0.00019 0.00000 -0.00097 -0.00096 2.66321 A1 2.06098 0.00022 0.00000 0.00111 0.00109 2.06207 A2 2.10834 -0.00018 0.00000 -0.00111 -0.00110 2.10724 A3 2.10115 -0.00003 0.00000 0.00007 0.00007 2.10123 A4 2.08805 0.00005 0.00000 0.00233 0.00233 2.09038 A5 2.10214 -0.00002 0.00000 0.00111 0.00109 2.10323 A6 1.62145 -0.00001 0.00000 -0.00604 -0.00606 1.61539 A7 2.02189 -0.00003 0.00000 -0.00064 -0.00064 2.02125 A8 1.74125 0.00007 0.00000 0.00185 0.00182 1.74306 A9 1.70500 -0.00006 0.00000 -0.00264 -0.00259 1.70241 A10 1.98077 0.00007 0.00000 0.00094 0.00088 1.98165 A11 1.87282 -0.00005 0.00000 0.00029 0.00031 1.87313 A12 1.92480 -0.00005 0.00000 -0.00144 -0.00143 1.92337 A13 1.90509 0.00001 0.00000 0.00012 0.00015 1.90524 A14 1.92033 0.00000 0.00000 0.00030 0.00031 1.92064 A15 1.85510 0.00001 0.00000 -0.00027 -0.00028 1.85482 A16 1.98184 -0.00018 0.00000 -0.00157 -0.00163 1.98021 A17 1.90505 0.00004 0.00000 -0.00009 -0.00006 1.90499 A18 1.92025 0.00007 0.00000 0.00047 0.00047 1.92073 A19 1.87296 0.00008 0.00000 -0.00008 -0.00007 1.87289 A20 1.92364 0.00004 0.00000 0.00146 0.00148 1.92512 A21 1.85511 -0.00005 0.00000 -0.00012 -0.00013 1.85498 A22 2.09011 -0.00011 0.00000 -0.00238 -0.00239 2.08773 A23 2.02127 0.00002 0.00000 0.00202 0.00202 2.02329 A24 1.74199 0.00010 0.00000 -0.00064 -0.00067 1.74132 A25 2.10332 0.00009 0.00000 -0.00104 -0.00103 2.10229 A26 1.61659 -0.00008 0.00000 0.00452 0.00449 1.62108 A27 1.70264 0.00000 0.00000 -0.00052 -0.00047 1.70217 A28 2.06144 -0.00006 0.00000 0.00020 0.00018 2.06162 A29 2.10123 0.00005 0.00000 0.00003 0.00003 2.10126 A30 2.10791 0.00002 0.00000 -0.00019 -0.00018 2.10773 A31 2.35341 0.00006 0.00000 0.00023 0.00024 2.35364 A32 1.90331 -0.00008 0.00000 -0.00009 -0.00010 1.90322 A33 2.02646 0.00002 0.00000 -0.00014 -0.00014 2.02633 A34 1.73493 0.00002 0.00000 0.00795 0.00801 1.74294 A35 1.87444 -0.00003 0.00000 0.00182 0.00167 1.87611 A36 1.56490 0.00005 0.00000 -0.00306 -0.00299 1.56192 A37 1.86776 -0.00002 0.00000 -0.00115 -0.00115 1.86661 A38 2.10251 0.00002 0.00000 -0.00230 -0.00232 2.10020 A39 2.19884 -0.00003 0.00000 0.00045 0.00045 2.19930 A40 1.87603 -0.00001 0.00000 -0.00199 -0.00215 1.87389 A41 1.74309 0.00002 0.00000 -0.01083 -0.01077 1.73232 A42 1.56271 0.00000 0.00000 0.00419 0.00425 1.56696 A43 1.86679 -0.00004 0.00000 0.00104 0.00103 1.86782 A44 2.19857 0.00000 0.00000 0.00045 0.00045 2.19902 A45 2.10028 0.00003 0.00000 0.00237 0.00236 2.10264 A46 2.35339 0.00003 0.00000 0.00047 0.00047 2.35386 A47 1.90355 -0.00004 0.00000 -0.00072 -0.00072 1.90283 A48 2.02624 0.00001 0.00000 0.00025 0.00025 2.02649 A49 1.88319 0.00018 0.00000 0.00098 0.00097 1.88416 D1 0.60136 0.00004 0.00000 -0.00286 -0.00285 0.59851 D2 -2.95267 0.00004 0.00000 0.00474 0.00477 -2.94790 D3 -1.19561 -0.00004 0.00000 -0.00184 -0.00177 -1.19738 D4 -2.71024 0.00007 0.00000 -0.00240 -0.00242 -2.71266 D5 0.01891 0.00007 0.00000 0.00520 0.00520 0.02412 D6 1.77598 -0.00001 0.00000 -0.00138 -0.00134 1.77464 D7 0.00066 0.00002 0.00000 -0.00303 -0.00304 -0.00238 D8 2.97365 0.00001 0.00000 -0.00279 -0.00282 2.97083 D9 -2.97166 0.00001 0.00000 -0.00337 -0.00335 -2.97501 D10 0.00134 0.00000 0.00000 -0.00313 -0.00313 -0.00180 D11 -0.57970 -0.00002 0.00000 0.01475 0.01475 -0.56495 D12 1.52641 0.00000 0.00000 0.01568 0.01570 1.54211 D13 -2.74332 -0.00004 0.00000 0.01477 0.01480 -2.72852 D14 2.95601 -0.00002 0.00000 0.00713 0.00711 2.96312 D15 -1.22107 0.00000 0.00000 0.00806 0.00806 -1.21300 D16 0.79239 -0.00004 0.00000 0.00715 0.00716 0.79955 D17 1.14879 0.00002 0.00000 0.00935 0.00930 1.15808 D18 -3.02829 0.00004 0.00000 0.01029 0.01025 -3.01804 D19 -1.01483 0.00000 0.00000 0.00938 0.00935 -1.00549 D20 1.02631 0.00003 0.00000 0.02410 0.02408 1.05039 D21 2.97102 -0.00001 0.00000 0.02021 0.02021 2.99123 D22 -1.20469 0.00003 0.00000 0.02244 0.02243 -1.18226 D23 -1.08099 -0.00003 0.00000 0.02280 0.02279 -1.05820 D24 0.86371 -0.00006 0.00000 0.01891 0.01893 0.88264 D25 2.97119 -0.00003 0.00000 0.02114 0.02114 2.99233 D26 -3.14064 0.00000 0.00000 0.02371 0.02371 -3.11693 D27 -1.19594 -0.00003 0.00000 0.01983 0.01985 -1.17609 D28 0.91154 0.00000 0.00000 0.02206 0.02206 0.93360 D29 0.00718 -0.00003 0.00000 -0.01902 -0.01902 -0.01183 D30 2.09584 -0.00002 0.00000 -0.02021 -0.02021 2.07563 D31 -2.15806 -0.00002 0.00000 -0.02015 -0.02013 -2.17819 D32 -2.08062 -0.00003 0.00000 -0.02008 -0.02009 -2.10071 D33 0.00803 -0.00001 0.00000 -0.02128 -0.02128 -0.01324 D34 2.03732 -0.00001 0.00000 -0.02121 -0.02120 2.01611 D35 2.17323 -0.00005 0.00000 -0.02000 -0.02001 2.15322 D36 -2.02130 -0.00003 0.00000 -0.02119 -0.02120 -2.04250 D37 0.00799 -0.00003 0.00000 -0.02112 -0.02112 -0.01314 D38 0.56897 -0.00004 0.00000 0.01347 0.01348 0.58245 D39 -2.95950 -0.00003 0.00000 0.00950 0.00952 -2.94998 D40 -1.15476 0.00003 0.00000 0.00915 0.00921 -1.14555 D41 -1.53785 -0.00003 0.00000 0.01463 0.01462 -1.52324 D42 1.21686 -0.00002 0.00000 0.01066 0.01066 1.22752 D43 3.02160 0.00004 0.00000 0.01030 0.01035 3.03195 D44 2.73238 -0.00004 0.00000 0.01406 0.01404 2.74642 D45 -0.79609 -0.00004 0.00000 0.01009 0.01009 -0.78600 D46 1.00865 0.00002 0.00000 0.00974 0.00977 1.01842 D47 -0.59877 -0.00003 0.00000 -0.00219 -0.00219 -0.60096 D48 2.71210 -0.00003 0.00000 -0.00245 -0.00243 2.70967 D49 2.94808 -0.00002 0.00000 0.00132 0.00129 2.94937 D50 -0.02424 -0.00001 0.00000 0.00105 0.00105 -0.02319 D51 1.19654 0.00001 0.00000 -0.00065 -0.00073 1.19581 D52 -1.77578 0.00002 0.00000 -0.00092 -0.00096 -1.77675 D53 -0.87975 0.00005 0.00000 0.02074 0.02072 -0.85903 D54 1.06223 0.00003 0.00000 0.02321 0.02321 1.08544 D55 -2.98917 0.00001 0.00000 0.02293 0.02292 -2.96625 D56 -2.98818 0.00017 0.00000 0.02225 0.02225 -2.96593 D57 -1.04620 0.00015 0.00000 0.02472 0.02474 -1.02146 D58 1.18559 0.00013 0.00000 0.02444 0.02445 1.21004 D59 1.17880 0.00009 0.00000 0.02255 0.02254 1.20134 D60 3.12078 0.00007 0.00000 0.02502 0.02503 -3.13737 D61 -0.93062 0.00005 0.00000 0.02474 0.02474 -0.90588 D62 -1.20851 -0.00003 0.00000 0.01141 0.01133 -1.19719 D63 3.12742 -0.00001 0.00000 0.00664 0.00668 3.13410 D64 0.45291 0.00005 0.00000 0.01211 0.01212 0.46502 D65 1.93536 -0.00003 0.00000 0.01111 0.01100 1.94636 D66 -0.01189 0.00000 0.00000 0.00634 0.00636 -0.00553 D67 -2.68641 0.00005 0.00000 0.01181 0.01179 -2.67461 D68 0.01761 0.00000 0.00000 -0.00421 -0.00425 0.01336 D69 -3.12219 0.00000 0.00000 -0.00445 -0.00450 -3.12669 D70 0.01105 0.00001 0.00000 -0.02751 -0.02750 -0.01646 D71 -1.84772 0.00000 0.00000 -0.01493 -0.01494 -1.86266 D72 1.80180 0.00001 0.00000 -0.02336 -0.02339 1.77841 D73 1.86039 0.00001 0.00000 -0.01831 -0.01829 1.84210 D74 0.00162 0.00001 0.00000 -0.00572 -0.00573 -0.00411 D75 -2.63205 0.00001 0.00000 -0.01415 -0.01417 -2.64622 D76 -1.78145 -0.00003 0.00000 -0.02515 -0.02512 -1.80657 D77 2.64297 -0.00003 0.00000 -0.01257 -0.01256 2.63041 D78 0.00930 -0.00003 0.00000 -0.02100 -0.02100 -0.01170 D79 1.20289 -0.00001 0.00000 0.00709 0.00717 1.21006 D80 -1.94277 0.00000 0.00000 0.00950 0.00960 -1.93317 D81 -3.12837 -0.00002 0.00000 0.00092 0.00089 -3.12748 D82 0.00915 -0.00001 0.00000 0.00334 0.00332 0.01247 D83 -0.46036 -0.00003 0.00000 0.00814 0.00813 -0.45223 D84 2.67715 -0.00002 0.00000 0.01055 0.01057 2.68772 D85 -0.01660 0.00001 0.00000 0.00064 0.00067 -0.01592 D86 3.12178 0.00001 0.00000 0.00255 0.00259 3.12437 Item Value Threshold Converged? Maximum Force 0.000668 0.000450 NO RMS Force 0.000115 0.000300 YES Maximum Displacement 0.071932 0.001800 NO RMS Displacement 0.017188 0.001200 NO Predicted change in Energy=-1.354863D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.317472 -0.703358 -0.660711 2 6 0 -1.381690 -1.354064 0.140811 3 6 0 -0.978128 -0.753547 1.443087 4 6 0 -0.991796 0.769085 1.440909 5 6 0 -1.391038 1.357013 0.130652 6 6 0 -2.321655 0.693302 -0.667388 7 1 0 -2.922617 -1.264767 -1.386639 8 1 0 -1.218835 -2.439574 0.041995 9 1 0 -1.698881 -1.128595 2.222999 10 1 0 -1.729762 1.133120 2.210443 11 1 0 -1.235737 2.442961 0.022335 12 1 0 -2.928929 1.244252 -1.399854 13 1 0 0.012622 1.164005 1.755813 14 1 0 0.037349 -1.129376 1.745850 15 6 0 1.411732 1.131528 -0.219239 16 6 0 0.281836 0.707519 -1.089444 17 6 0 0.277142 -0.703075 -1.099143 18 6 0 1.406967 -1.148095 -0.240109 19 1 0 -0.067120 1.356711 -1.896221 20 1 0 -0.085569 -1.338418 -1.910612 21 8 0 1.872111 2.206045 0.131047 22 8 0 1.864136 -2.230677 0.088227 23 8 0 2.060204 -0.014391 0.283492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393392 0.000000 3 C 2.494459 1.489768 0.000000 4 C 2.888306 2.519928 1.522695 0.000000 5 C 2.393672 2.711112 2.519413 1.490579 0.000000 6 C 1.396683 2.393414 2.890077 2.493830 1.394070 7 H 1.099251 2.171527 3.471272 3.982418 3.394354 8 H 2.171461 1.102097 2.205377 3.507706 3.801525 9 H 2.979809 2.118243 1.126237 2.170905 3.263577 10 H 3.458551 3.254323 2.171013 1.126632 2.119055 11 H 3.396473 3.801676 3.507501 2.207650 1.102331 12 H 2.171036 3.393942 3.984864 3.471053 2.172619 13 H 3.841350 3.300456 2.180915 1.124269 2.156076 14 H 3.393849 2.154138 1.124325 2.180890 3.291091 15 C 4.179554 3.756463 3.468179 2.943535 2.833511 16 C 2.988443 2.920783 3.183699 2.833481 2.170020 17 C 2.631396 2.170943 2.835698 3.198331 2.922188 18 C 3.774406 2.822080 2.945759 3.500780 3.773839 19 H 3.291574 3.636743 4.053901 3.512374 2.420945 20 H 2.635706 2.426626 3.519380 4.061467 3.624411 21 O 5.161794 4.823038 4.313294 3.461583 3.371794 22 O 4.514361 3.362529 3.477934 4.357140 4.844530 23 O 4.531031 3.696177 3.335038 3.356807 3.716878 6 7 8 9 10 6 C 0.000000 7 H 2.170832 0.000000 8 H 3.396226 2.514764 0.000000 9 H 3.472967 3.813864 2.589573 0.000000 10 H 2.970807 4.484614 4.210387 2.261961 0.000000 11 H 2.171691 4.310223 4.882604 4.220597 2.597607 12 H 1.099470 2.509062 4.309748 4.502054 3.805864 13 H 3.397399 4.938580 4.176056 2.898883 1.800985 14 H 3.835463 4.311869 2.489526 1.800602 2.908163 15 C 3.785639 5.088382 4.443073 4.555063 3.971441 16 C 2.637518 3.774487 3.665565 4.273972 3.888049 17 C 2.981615 3.261381 2.560385 3.888748 4.283998 18 C 4.180423 4.480339 2.939785 3.964035 4.587833 19 H 2.651994 3.909692 4.415305 5.080096 4.436110 20 H 3.267044 2.885969 2.511874 4.442246 5.078875 21 O 4.529190 6.110591 5.580651 5.314892 4.295178 22 O 5.161536 5.101099 3.090386 4.297316 5.360507 23 O 4.539350 5.401971 4.085577 4.374227 4.403836 11 12 13 14 15 11 H 0.000000 12 H 2.515239 0.000000 13 H 2.489795 4.314789 0.000000 14 H 4.165674 4.932380 2.293535 0.000000 15 C 2.964339 4.499766 2.420618 3.295784 0.000000 16 C 2.559461 3.270084 2.894192 3.387160 1.487853 17 C 3.666614 3.763164 3.421510 2.886731 2.329656 18 C 4.466368 5.086092 3.357634 2.412517 2.279724 19 H 2.495289 2.906713 3.657985 4.410922 2.247216 20 H 4.399773 3.875017 4.440094 3.664495 3.347131 21 O 3.118761 5.130175 2.680189 4.135091 1.220342 22 O 5.608605 6.104342 4.211035 2.701431 3.406410 23 O 4.119468 5.413806 2.783691 2.733794 1.409392 16 17 18 19 20 16 C 0.000000 17 C 1.410635 0.000000 18 C 2.330363 1.487443 0.000000 19 H 1.092753 2.235301 3.345100 0.000000 20 H 2.234986 1.092567 2.248214 2.695231 0.000000 21 O 2.502829 3.538400 3.406519 2.931177 4.534766 22 O 3.538867 2.502392 1.220161 4.531792 2.931353 23 O 2.359810 2.359084 1.409313 3.340147 3.342377 21 22 23 21 O 0.000000 22 O 4.436936 0.000000 23 O 2.233597 2.233494 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.297013 -0.728034 -0.652011 2 6 0 -1.353412 -1.361383 0.154232 3 6 0 -0.951839 -0.742733 1.448612 4 6 0 -0.979052 0.779597 1.429415 5 6 0 -1.386894 1.349220 0.113732 6 6 0 -2.313633 0.668371 -0.674321 7 1 0 -2.899017 -1.302897 -1.369978 8 1 0 -1.181166 -2.446448 0.067144 9 1 0 -1.667209 -1.115378 2.234609 10 1 0 -1.718234 1.145691 2.196803 11 1 0 -1.241537 2.435217 -0.007158 12 1 0 -2.927675 1.205661 -1.411279 13 1 0 0.022626 1.186913 1.737177 14 1 0 0.067719 -1.106125 1.752837 15 6 0 1.416856 1.144672 -0.241138 16 6 0 0.288528 0.700924 -1.103501 17 6 0 0.296353 -0.709677 -1.097386 18 6 0 1.432309 -1.134995 -0.236459 19 1 0 -0.068272 1.337902 -1.916559 20 1 0 -0.062791 -1.357277 -1.900711 21 8 0 1.868566 2.227091 0.095852 22 8 0 1.899934 -2.209729 0.102753 23 8 0 2.076791 0.010260 0.272654 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2199680 0.8814737 0.6758373 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6061265659 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\Regioselectivity\Exo\guess3 frozen\distance2\KK_exo_distance2_frozen2_DER.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 0.006965 0.000099 -0.005358 Ang= 1.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.504076605612E-01 A.U. after 14 cycles NFock= 13 Conv=0.36D-08 -V/T= 0.9989 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 -0.000625169 0.000262737 -0.000431075 2 6 0.000532193 -0.000340413 0.000578398 3 6 0.000120735 0.000333849 0.000125539 4 6 -0.000137604 -0.000097879 -0.000297365 5 6 0.000325948 -0.000031632 0.000806839 6 6 -0.000150356 0.000161405 -0.000183154 7 1 -0.000147245 -0.000070530 -0.000178824 8 1 0.000010429 -0.000170768 -0.000031137 9 1 0.000040061 0.000077687 -0.000053383 10 1 0.000209483 -0.000091902 -0.000252385 11 1 0.000043671 -0.000100819 0.000136031 12 1 -0.000027799 -0.000005505 -0.000021661 13 1 -0.000206163 -0.000110723 -0.000181125 14 1 -0.000166734 0.000135647 0.000025339 15 6 -0.000090133 -0.000142972 -0.000005662 16 6 -0.000273137 -0.000558166 -0.000417102 17 6 -0.000304837 0.000640830 -0.000298266 18 6 -0.000199386 0.000475595 -0.000089773 19 1 -0.000104166 -0.000142863 0.000060989 20 1 0.000060893 0.000043264 -0.000008079 21 8 0.000247535 0.000431425 0.000095572 22 8 0.000353833 -0.000811945 0.000212974 23 8 0.000487948 0.000113679 0.000407308 ------------------------------------------------------------------- Cartesian Forces: Max 0.000811945 RMS 0.000291407 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000910279 RMS 0.000166811 Search for a saddle point. Step number 39 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 7 8 10 11 12 13 14 15 16 17 18 23 24 25 26 27 28 29 30 31 33 34 37 38 39 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07727 0.00174 0.00373 0.00786 0.00824 Eigenvalues --- 0.01334 0.01795 0.01944 0.02006 0.02329 Eigenvalues --- 0.02652 0.03039 0.03276 0.03689 0.03899 Eigenvalues --- 0.03990 0.04418 0.04965 0.05334 0.05451 Eigenvalues --- 0.06489 0.06976 0.07249 0.07490 0.08274 Eigenvalues --- 0.08560 0.08727 0.09449 0.09709 0.10448 Eigenvalues --- 0.11887 0.13017 0.13073 0.15031 0.15067 Eigenvalues --- 0.15778 0.20396 0.22597 0.24996 0.25083 Eigenvalues --- 0.28617 0.30124 0.31179 0.31197 0.31208 Eigenvalues --- 0.31564 0.31726 0.32939 0.33377 0.33439 Eigenvalues --- 0.33893 0.33918 0.33980 0.34044 0.35217 Eigenvalues --- 0.38034 0.43392 0.47631 0.48944 0.55112 Eigenvalues --- 0.65689 0.94990 1.01132 Eigenvectors required to have negative eigenvalues: R15 R6 R20 D77 D75 1 0.57433 0.55618 -0.15728 0.14442 -0.13570 D64 D67 R13 D47 D83 1 -0.12534 -0.12167 -0.12038 0.11910 0.11667 RFO step: Lambda0=4.697113217D-08 Lambda=-2.43421952D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01008996 RMS(Int)= 0.00003561 Iteration 2 RMS(Cart)= 0.00004716 RMS(Int)= 0.00001079 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001079 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63313 0.00087 0.00000 0.00190 0.00190 2.63503 R2 2.63935 0.00004 0.00000 0.00015 0.00016 2.63950 R3 2.07728 0.00024 0.00000 0.00047 0.00047 2.07775 R4 2.81525 0.00007 0.00000 -0.00004 -0.00004 2.81521 R5 2.08266 0.00017 0.00000 0.00029 0.00029 2.08295 R6 4.10249 0.00015 0.00000 -0.00067 -0.00068 4.10181 R7 2.87748 -0.00039 0.00000 -0.00124 -0.00123 2.87624 R8 2.12828 -0.00009 0.00000 -0.00015 -0.00015 2.12813 R9 2.12467 -0.00019 0.00000 -0.00060 -0.00060 2.12406 R10 2.81679 -0.00063 0.00000 -0.00169 -0.00169 2.81510 R11 2.12903 -0.00034 0.00000 -0.00092 -0.00092 2.12811 R12 2.12456 -0.00027 0.00000 -0.00054 -0.00054 2.12403 R13 2.63441 0.00029 0.00000 0.00074 0.00074 2.63515 R14 2.08310 -0.00011 0.00000 -0.00016 -0.00016 2.08294 R15 4.10074 0.00007 0.00000 0.00030 0.00030 4.10104 R16 2.07770 0.00003 0.00000 0.00007 0.00007 2.07777 R17 2.81163 0.00052 0.00000 0.00076 0.00076 2.81239 R18 2.30611 0.00050 0.00000 0.00037 0.00037 2.30648 R19 2.66336 0.00022 0.00000 0.00043 0.00043 2.66379 R20 2.66571 -0.00040 0.00000 -0.00100 -0.00101 2.66471 R21 2.06500 -0.00010 0.00000 -0.00032 -0.00032 2.06468 R22 2.81086 0.00056 0.00000 0.00144 0.00144 2.81230 R23 2.06465 -0.00004 0.00000 0.00001 0.00001 2.06466 R24 2.30577 0.00091 0.00000 0.00073 0.00073 2.30650 R25 2.66321 0.00034 0.00000 0.00068 0.00068 2.66390 A1 2.06207 -0.00026 0.00000 -0.00059 -0.00059 2.06148 A2 2.10724 0.00018 0.00000 0.00055 0.00055 2.10779 A3 2.10123 0.00007 0.00000 0.00012 0.00012 2.10135 A4 2.09038 -0.00005 0.00000 -0.00123 -0.00123 2.08915 A5 2.10323 -0.00003 0.00000 -0.00040 -0.00040 2.10282 A6 1.61539 0.00009 0.00000 0.00295 0.00294 1.61833 A7 2.02125 0.00009 0.00000 0.00078 0.00078 2.02204 A8 1.74306 -0.00016 0.00000 -0.00129 -0.00130 1.74176 A9 1.70241 0.00004 0.00000 0.00040 0.00042 1.70282 A10 1.98165 -0.00003 0.00000 -0.00033 -0.00035 1.98130 A11 1.87313 0.00004 0.00000 -0.00013 -0.00013 1.87300 A12 1.92337 0.00006 0.00000 0.00077 0.00077 1.92414 A13 1.90524 0.00000 0.00000 -0.00015 -0.00014 1.90510 A14 1.92064 -0.00007 0.00000 -0.00037 -0.00036 1.92027 A15 1.85482 0.00000 0.00000 0.00024 0.00024 1.85506 A16 1.98021 0.00025 0.00000 0.00106 0.00104 1.98126 A17 1.90499 -0.00003 0.00000 0.00016 0.00017 1.90516 A18 1.92073 -0.00009 0.00000 -0.00043 -0.00043 1.92030 A19 1.87289 -0.00011 0.00000 0.00008 0.00009 1.87298 A20 1.92512 -0.00010 0.00000 -0.00097 -0.00096 1.92415 A21 1.85498 0.00007 0.00000 0.00006 0.00006 1.85504 A22 2.08773 0.00010 0.00000 0.00133 0.00133 2.08905 A23 2.02329 -0.00002 0.00000 -0.00125 -0.00125 2.02204 A24 1.74132 -0.00012 0.00000 0.00044 0.00043 1.74175 A25 2.10229 -0.00008 0.00000 0.00049 0.00049 2.10277 A26 1.62108 0.00010 0.00000 -0.00232 -0.00233 1.61875 A27 1.70217 0.00002 0.00000 0.00056 0.00057 1.70275 A28 2.06162 -0.00001 0.00000 -0.00010 -0.00011 2.06151 A29 2.10126 -0.00002 0.00000 0.00006 0.00006 2.10132 A30 2.10773 0.00003 0.00000 0.00006 0.00006 2.10780 A31 2.35364 -0.00005 0.00000 -0.00012 -0.00012 2.35353 A32 1.90322 0.00015 0.00000 0.00014 0.00013 1.90335 A33 2.02633 -0.00010 0.00000 -0.00002 -0.00002 2.02631 A34 1.74294 -0.00006 0.00000 -0.00440 -0.00438 1.73856 A35 1.87611 0.00006 0.00000 -0.00086 -0.00091 1.87521 A36 1.56192 -0.00001 0.00000 0.00232 0.00235 1.56426 A37 1.86661 0.00002 0.00000 0.00060 0.00061 1.86722 A38 2.10020 -0.00002 0.00000 0.00122 0.00122 2.10141 A39 2.19930 0.00000 0.00000 -0.00057 -0.00056 2.19873 A40 1.87389 0.00002 0.00000 0.00129 0.00124 1.87513 A41 1.73232 -0.00001 0.00000 0.00565 0.00568 1.73800 A42 1.56696 0.00000 0.00000 -0.00279 -0.00277 1.56419 A43 1.86782 0.00000 0.00000 -0.00054 -0.00054 1.86728 A44 2.19902 0.00001 0.00000 -0.00022 -0.00022 2.19880 A45 2.10264 -0.00002 0.00000 -0.00101 -0.00101 2.10163 A46 2.35386 -0.00007 0.00000 -0.00025 -0.00025 2.35361 A47 1.90283 0.00012 0.00000 0.00049 0.00049 1.90332 A48 2.02649 -0.00005 0.00000 -0.00024 -0.00024 2.02625 A49 1.88416 -0.00030 0.00000 -0.00070 -0.00070 1.88346 D1 0.59851 -0.00006 0.00000 0.00098 0.00098 0.59949 D2 -2.94790 -0.00002 0.00000 -0.00125 -0.00124 -2.94915 D3 -1.19738 0.00008 0.00000 0.00094 0.00096 -1.19642 D4 -2.71266 -0.00008 0.00000 0.00151 0.00151 -2.71115 D5 0.02412 -0.00003 0.00000 -0.00072 -0.00072 0.02340 D6 1.77464 0.00007 0.00000 0.00148 0.00149 1.77613 D7 -0.00238 -0.00002 0.00000 0.00242 0.00242 0.00004 D8 2.97083 -0.00001 0.00000 0.00252 0.00251 2.97334 D9 -2.97501 -0.00001 0.00000 0.00185 0.00185 -2.97316 D10 -0.00180 0.00000 0.00000 0.00194 0.00194 0.00015 D11 -0.56495 -0.00003 0.00000 -0.00859 -0.00859 -0.57355 D12 1.54211 -0.00002 0.00000 -0.00907 -0.00907 1.53304 D13 -2.72852 0.00003 0.00000 -0.00846 -0.00845 -2.73698 D14 2.96312 -0.00005 0.00000 -0.00622 -0.00623 2.95689 D15 -1.21300 -0.00004 0.00000 -0.00670 -0.00670 -1.21971 D16 0.79955 0.00001 0.00000 -0.00609 -0.00609 0.79346 D17 1.15808 -0.00004 0.00000 -0.00622 -0.00623 1.15185 D18 -3.01804 -0.00003 0.00000 -0.00670 -0.00671 -3.02475 D19 -1.00549 0.00002 0.00000 -0.00608 -0.00609 -1.01158 D20 1.05039 0.00003 0.00000 -0.01356 -0.01357 1.03682 D21 2.99123 0.00004 0.00000 -0.01151 -0.01151 2.97972 D22 -1.18226 0.00001 0.00000 -0.01254 -0.01254 -1.19480 D23 -1.05820 0.00009 0.00000 -0.01278 -0.01278 -1.07098 D24 0.88264 0.00009 0.00000 -0.01073 -0.01072 0.87192 D25 2.99233 0.00007 0.00000 -0.01175 -0.01175 2.98058 D26 -3.11693 0.00002 0.00000 -0.01339 -0.01339 -3.13032 D27 -1.17609 0.00002 0.00000 -0.01134 -0.01133 -1.18743 D28 0.93360 0.00000 0.00000 -0.01236 -0.01236 0.92124 D29 -0.01183 0.00003 0.00000 0.01151 0.01151 -0.00032 D30 2.07563 0.00003 0.00000 0.01241 0.01242 2.08805 D31 -2.17819 0.00005 0.00000 0.01234 0.01234 -2.16585 D32 -2.10071 -0.00001 0.00000 0.01199 0.01199 -2.08872 D33 -0.01324 0.00000 0.00000 0.01290 0.01290 -0.00035 D34 2.01611 0.00001 0.00000 0.01282 0.01282 2.02894 D35 2.15322 0.00004 0.00000 0.01199 0.01199 2.16521 D36 -2.04250 0.00004 0.00000 0.01290 0.01289 -2.02960 D37 -0.01314 0.00005 0.00000 0.01282 0.01282 -0.00032 D38 0.58245 0.00005 0.00000 -0.00840 -0.00840 0.57405 D39 -2.94998 0.00003 0.00000 -0.00679 -0.00679 -2.95677 D40 -1.14555 -0.00002 0.00000 -0.00628 -0.00626 -1.15181 D41 -1.52324 0.00001 0.00000 -0.00932 -0.00932 -1.53256 D42 1.22752 -0.00001 0.00000 -0.00771 -0.00771 1.21981 D43 3.03195 -0.00006 0.00000 -0.00720 -0.00718 3.02476 D44 2.74642 0.00004 0.00000 -0.00893 -0.00893 2.73749 D45 -0.78600 0.00002 0.00000 -0.00732 -0.00732 -0.79333 D46 1.01842 -0.00003 0.00000 -0.00681 -0.00680 1.01163 D47 -0.60096 0.00002 0.00000 0.00123 0.00123 -0.59973 D48 2.70967 0.00001 0.00000 0.00113 0.00114 2.71080 D49 2.94937 0.00003 0.00000 -0.00007 -0.00008 2.94929 D50 -0.02319 0.00002 0.00000 -0.00017 -0.00017 -0.02336 D51 1.19581 -0.00005 0.00000 0.00061 0.00059 1.19640 D52 -1.77675 -0.00005 0.00000 0.00051 0.00050 -1.77625 D53 -0.85903 -0.00008 0.00000 -0.01178 -0.01178 -0.87081 D54 1.08544 -0.00006 0.00000 -0.01317 -0.01317 1.07227 D55 -2.96625 -0.00005 0.00000 -0.01307 -0.01307 -2.97932 D56 -2.96593 -0.00018 0.00000 -0.01268 -0.01268 -2.97860 D57 -1.02146 -0.00016 0.00000 -0.01407 -0.01407 -1.03553 D58 1.21004 -0.00016 0.00000 -0.01397 -0.01397 1.19607 D59 1.20134 -0.00012 0.00000 -0.01282 -0.01282 1.18852 D60 -3.13737 -0.00010 0.00000 -0.01422 -0.01422 3.13160 D61 -0.90588 -0.00010 0.00000 -0.01411 -0.01411 -0.91999 D62 -1.19719 0.00000 0.00000 -0.00795 -0.00797 -1.20516 D63 3.13410 -0.00005 0.00000 -0.00545 -0.00543 3.12867 D64 0.46502 -0.00005 0.00000 -0.00758 -0.00758 0.45744 D65 1.94636 0.00004 0.00000 -0.00681 -0.00685 1.93952 D66 -0.00553 -0.00001 0.00000 -0.00431 -0.00430 -0.00984 D67 -2.67461 -0.00002 0.00000 -0.00644 -0.00645 -2.68106 D68 0.01336 0.00001 0.00000 0.00272 0.00270 0.01606 D69 -3.12669 0.00004 0.00000 0.00361 0.00359 -3.12309 D70 -0.01646 0.00004 0.00000 0.01576 0.01576 -0.00070 D71 -1.86266 0.00004 0.00000 0.00910 0.00909 -1.85357 D72 1.77841 0.00006 0.00000 0.01299 0.01298 1.79139 D73 1.84210 0.00000 0.00000 0.01070 0.01071 1.85281 D74 -0.00411 0.00001 0.00000 0.00404 0.00404 -0.00006 D75 -2.64622 0.00003 0.00000 0.00794 0.00793 -2.63829 D76 -1.80657 0.00001 0.00000 0.01364 0.01365 -1.79291 D77 2.63041 0.00001 0.00000 0.00699 0.00699 2.63740 D78 -0.01170 0.00003 0.00000 0.01088 0.01088 -0.00082 D79 1.21006 0.00001 0.00000 -0.00476 -0.00473 1.20533 D80 -1.93317 -0.00001 0.00000 -0.00598 -0.00595 -1.93912 D81 -3.12748 0.00002 0.00000 -0.00129 -0.00131 -3.12879 D82 0.01247 0.00000 0.00000 -0.00252 -0.00253 0.00995 D83 -0.45223 0.00001 0.00000 -0.00467 -0.00467 -0.45690 D84 2.68772 -0.00001 0.00000 -0.00589 -0.00589 2.68183 D85 -0.01592 0.00000 0.00000 -0.00019 -0.00018 -0.01610 D86 3.12437 -0.00002 0.00000 -0.00116 -0.00114 3.12323 Item Value Threshold Converged? Maximum Force 0.000910 0.000450 NO RMS Force 0.000167 0.000300 YES Maximum Displacement 0.042735 0.001800 NO RMS Displacement 0.010091 0.001200 NO Predicted change in Energy=-1.223546D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.320104 -0.699753 -0.664090 2 6 0 -1.385951 -1.355950 0.136604 3 6 0 -0.984822 -0.760546 1.441954 4 6 0 -0.985793 0.761495 1.441221 5 6 0 -1.387253 1.355042 0.135197 6 6 0 -2.320804 0.697012 -0.664806 7 1 0 -2.926269 -1.256786 -1.392908 8 1 0 -1.226309 -2.441767 0.034243 9 1 0 -1.713492 -1.130147 2.216978 10 1 0 -1.715181 1.130969 2.215615 11 1 0 -1.228868 2.440931 0.031744 12 1 0 -2.927647 1.252670 -1.394121 13 1 0 0.023847 1.147179 1.749798 14 1 0 0.025436 -1.144621 1.750588 15 6 0 1.409927 1.140120 -0.229144 16 6 0 0.279272 0.705076 -1.093584 17 6 0 0.279687 -0.705026 -1.093596 18 6 0 1.410592 -1.139494 -0.229282 19 1 0 -0.076575 1.346846 -1.903053 20 1 0 -0.076430 -1.347045 -1.902736 21 8 0 1.869604 2.219217 0.108432 22 8 0 1.870881 -2.218324 0.108344 23 8 0 2.061124 0.000506 0.284904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394399 0.000000 3 C 2.494413 1.489747 0.000000 4 C 2.889285 2.519072 1.522042 0.000000 5 C 2.394004 2.710993 2.518983 1.489687 0.000000 6 C 1.396765 2.393922 2.889249 2.494346 1.394462 7 H 1.099499 2.172976 3.471587 3.983867 3.394897 8 H 2.172250 1.102252 2.206007 3.506896 3.801559 9 H 2.975529 2.118071 1.126156 2.170173 3.258283 10 H 3.465570 3.258136 2.170209 1.126145 2.117990 11 H 3.396892 3.801575 3.506808 2.205950 1.102244 12 H 2.171177 3.394826 3.983833 3.471486 2.173041 13 H 3.838244 3.294781 2.179816 1.123986 2.154378 14 H 3.395605 2.154441 1.124006 2.179810 3.294464 15 C 4.181799 3.765776 3.484239 2.944987 2.828984 16 C 2.985761 2.921329 3.189818 2.833516 2.170177 17 C 2.635036 2.170586 2.833915 3.190207 2.921045 18 C 3.781604 2.828671 2.945274 3.485255 3.766098 19 H 3.279789 3.630396 4.056487 3.514752 2.423306 20 H 2.643351 2.423599 3.515125 4.056468 3.629422 21 O 5.164381 4.835416 4.336475 3.471969 3.369664 22 O 4.524055 3.369190 3.472560 4.337796 4.835815 23 O 4.537192 3.707329 3.346005 3.346622 3.707895 6 7 8 9 10 6 C 0.000000 7 H 2.171187 0.000000 8 H 3.396840 2.516109 0.000000 9 H 3.465835 3.810269 2.592687 0.000000 10 H 2.975218 4.493279 4.214477 2.261117 0.000000 11 H 2.172270 4.310907 4.882699 4.214582 2.592642 12 H 1.099507 2.509457 4.310874 4.493554 3.809866 13 H 3.395637 4.935467 4.169718 2.902208 1.800407 14 H 3.838044 4.313550 2.489034 1.800444 2.902466 15 C 3.782129 5.089411 4.455225 4.570926 3.967774 16 C 2.635206 3.770146 3.666250 4.277730 3.887162 17 C 2.985318 3.266831 2.560530 3.887594 4.277996 18 C 4.181597 4.491787 2.952729 3.967893 4.571978 19 H 2.644258 3.893572 4.407787 5.078350 4.437912 20 H 3.278392 2.896490 2.504501 4.438362 5.078078 21 O 4.524878 6.110403 5.595976 5.338799 4.298277 22 O 5.164026 5.117711 3.106124 4.298627 5.340243 23 O 4.537440 5.410169 4.103016 4.388508 4.389313 11 12 13 14 15 11 H 0.000000 12 H 2.516129 0.000000 13 H 2.488935 4.313545 0.000000 14 H 4.169399 4.935271 2.291801 0.000000 15 C 2.953542 4.492704 2.416088 3.325086 0.000000 16 C 2.560086 3.267187 2.888861 3.402224 1.488254 17 C 3.665947 3.769599 3.403087 2.889164 2.330082 18 C 4.455819 5.089167 3.326964 2.416313 2.279614 19 H 2.503646 2.897670 3.659683 4.423450 2.248198 20 H 4.406710 3.891869 4.424049 3.660345 3.346066 21 O 3.107341 5.119130 2.692614 4.172893 1.220537 22 O 5.596693 6.109916 4.175227 2.693598 3.406688 23 O 4.104121 5.410626 2.758853 2.757457 1.409618 16 17 18 19 20 16 C 0.000000 17 C 1.410102 0.000000 18 C 2.330095 1.488203 0.000000 19 H 1.092582 2.234350 3.345903 0.000000 20 H 2.234380 1.092573 2.248279 2.693891 0.000000 21 O 2.503322 3.538913 3.406711 2.931675 4.533219 22 O 3.538943 2.503324 1.220545 4.533072 2.931823 23 O 2.360433 2.360414 1.409673 3.342087 3.342274 21 22 23 21 O 0.000000 22 O 4.437541 0.000000 23 O 2.233943 2.233959 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.306554 -0.699197 -0.663125 2 6 0 -1.370391 -1.355573 0.135072 3 6 0 -0.965571 -0.760182 1.439287 4 6 0 -0.966167 0.761860 1.438455 5 6 0 -1.371027 1.355420 0.133487 6 6 0 -2.306910 0.697568 -0.663933 7 1 0 -2.914835 -1.256129 -1.390257 8 1 0 -1.211297 -2.441436 0.032351 9 1 0 -1.692224 -1.129550 2.216313 10 1 0 -1.693357 1.131566 2.214803 11 1 0 -1.212655 2.441262 0.029532 12 1 0 -2.915595 1.253327 -1.391634 13 1 0 0.044403 1.147314 1.744263 14 1 0 0.045427 -1.144487 1.745202 15 6 0 1.425100 1.139780 -0.238437 16 6 0 0.291994 0.704959 -1.099773 17 6 0 0.292059 -0.705143 -1.099691 18 6 0 1.425201 -1.139834 -0.238424 19 1 0 -0.065893 1.346763 -1.908316 20 1 0 -0.066413 -1.347128 -1.907818 21 8 0 1.885959 2.218786 0.097817 22 8 0 1.886138 -2.218756 0.098023 23 8 0 2.077409 0.000039 0.273916 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201162 0.8807995 0.6753745 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5565159796 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\Regioselectivity\Exo\guess3 frozen\distance2\KK_exo_distance2_frozen2_DER.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.004173 -0.000036 0.003616 Ang= -0.63 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.504198049379E-01 A.U. after 13 cycles NFock= 12 Conv=0.75D-08 -V/T= 0.9989 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 0.000016517 0.000019885 0.000021120 2 6 -0.000000365 0.000008887 -0.000033457 3 6 -0.000005971 -0.000018491 0.000006277 4 6 0.000002320 -0.000007136 0.000029675 5 6 -0.000052663 -0.000015620 -0.000097099 6 6 0.000028711 0.000016922 0.000030119 7 1 0.000005279 0.000007826 0.000006806 8 1 0.000003689 0.000004510 -0.000008566 9 1 -0.000004304 -0.000007562 0.000006572 10 1 -0.000010118 0.000003529 0.000016654 11 1 0.000000145 0.000004309 -0.000009532 12 1 0.000015463 -0.000008182 0.000008322 13 1 0.000020187 0.000008758 0.000011711 14 1 0.000008244 -0.000008160 0.000002774 15 6 -0.000005994 0.000003828 -0.000019973 16 6 0.000018238 0.000023424 0.000013971 17 6 0.000010440 -0.000032401 0.000036347 18 6 0.000006358 -0.000005821 0.000011936 19 1 -0.000007562 0.000002046 0.000000778 20 1 0.000008622 -0.000001639 -0.000000635 21 8 -0.000006622 -0.000001702 0.000001086 22 8 -0.000013278 0.000021297 -0.000011613 23 8 -0.000037334 -0.000018508 -0.000023273 ------------------------------------------------------------------- Cartesian Forces: Max 0.000097099 RMS 0.000019995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000067731 RMS 0.000011276 Search for a saddle point. Step number 40 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 7 8 10 11 12 13 14 15 16 17 18 21 23 24 25 26 27 28 29 30 31 33 34 36 37 38 39 40 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07727 0.00155 0.00410 0.00745 0.00833 Eigenvalues --- 0.01303 0.01326 0.01837 0.01965 0.02311 Eigenvalues --- 0.02548 0.03081 0.03309 0.03658 0.03805 Eigenvalues --- 0.03972 0.04085 0.04894 0.05323 0.05419 Eigenvalues --- 0.06471 0.06961 0.07197 0.07427 0.08158 Eigenvalues --- 0.08311 0.08730 0.09416 0.09638 0.10097 Eigenvalues --- 0.11837 0.12883 0.13117 0.15003 0.15067 Eigenvalues --- 0.15778 0.20382 0.22623 0.24961 0.25105 Eigenvalues --- 0.28725 0.30150 0.31184 0.31199 0.31216 Eigenvalues --- 0.31601 0.31768 0.33101 0.33381 0.33467 Eigenvalues --- 0.33904 0.33922 0.33985 0.34133 0.35235 Eigenvalues --- 0.38191 0.43347 0.48040 0.49610 0.55186 Eigenvalues --- 0.65825 0.95001 1.01210 Eigenvectors required to have negative eigenvalues: R15 R6 R20 D77 D75 1 0.57421 0.55808 -0.15694 0.14338 -0.13764 D64 D83 D67 R13 D47 1 -0.12368 0.12148 -0.12093 -0.12022 0.11865 RFO step: Lambda0=1.849985665D-09 Lambda=-1.27686882D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00063890 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63503 -0.00002 0.00000 -0.00005 -0.00005 2.63498 R2 2.63950 -0.00002 0.00000 -0.00004 -0.00004 2.63946 R3 2.07775 -0.00001 0.00000 -0.00004 -0.00004 2.07772 R4 2.81521 0.00001 0.00000 0.00005 0.00005 2.81526 R5 2.08295 0.00000 0.00000 -0.00001 -0.00001 2.08295 R6 4.10181 -0.00002 0.00000 -0.00042 -0.00042 4.10139 R7 2.87624 0.00002 0.00000 0.00012 0.00012 2.87636 R8 2.12813 0.00001 0.00000 0.00004 0.00004 2.12816 R9 2.12406 0.00001 0.00000 0.00003 0.00003 2.12410 R10 2.81510 0.00006 0.00000 0.00022 0.00022 2.81532 R11 2.12811 0.00002 0.00000 0.00007 0.00007 2.12817 R12 2.12403 0.00002 0.00000 0.00009 0.00009 2.12412 R13 2.63515 -0.00007 0.00000 -0.00023 -0.00023 2.63493 R14 2.08294 0.00001 0.00000 0.00002 0.00002 2.08296 R15 4.10104 -0.00001 0.00000 0.00048 0.00048 4.10152 R16 2.07777 -0.00002 0.00000 -0.00005 -0.00005 2.07772 R17 2.81239 -0.00004 0.00000 -0.00017 -0.00017 2.81222 R18 2.30648 0.00000 0.00000 -0.00001 -0.00001 2.30647 R19 2.66379 0.00000 0.00000 0.00000 0.00000 2.66379 R20 2.66471 0.00001 0.00000 0.00004 0.00004 2.66475 R21 2.06468 0.00000 0.00000 -0.00001 -0.00001 2.06467 R22 2.81230 -0.00004 0.00000 -0.00008 -0.00008 2.81222 R23 2.06466 0.00000 0.00000 0.00001 0.00001 2.06467 R24 2.30650 -0.00003 0.00000 -0.00004 -0.00004 2.30646 R25 2.66390 -0.00002 0.00000 -0.00009 -0.00009 2.66381 A1 2.06148 0.00001 0.00000 0.00007 0.00007 2.06154 A2 2.10779 0.00000 0.00000 -0.00002 -0.00002 2.10777 A3 2.10135 -0.00001 0.00000 -0.00006 -0.00006 2.10129 A4 2.08915 0.00000 0.00000 -0.00010 -0.00010 2.08905 A5 2.10282 0.00001 0.00000 -0.00003 -0.00003 2.10279 A6 1.61833 -0.00001 0.00000 0.00023 0.00023 1.61856 A7 2.02204 0.00000 0.00000 0.00005 0.00005 2.02208 A8 1.74176 0.00002 0.00000 0.00007 0.00007 1.74183 A9 1.70282 -0.00001 0.00000 -0.00009 -0.00009 1.70273 A10 1.98130 -0.00001 0.00000 -0.00007 -0.00007 1.98123 A11 1.87300 0.00000 0.00000 -0.00003 -0.00003 1.87297 A12 1.92414 0.00000 0.00000 0.00002 0.00002 1.92416 A13 1.90510 0.00000 0.00000 0.00005 0.00005 1.90515 A14 1.92027 0.00001 0.00000 0.00006 0.00006 1.92033 A15 1.85506 0.00000 0.00000 -0.00002 -0.00002 1.85503 A16 1.98126 -0.00001 0.00000 -0.00001 -0.00001 1.98125 A17 1.90516 0.00000 0.00000 -0.00002 -0.00002 1.90514 A18 1.92030 0.00000 0.00000 0.00000 0.00000 1.92030 A19 1.87298 0.00001 0.00000 0.00005 0.00005 1.87302 A20 1.92415 0.00001 0.00000 0.00002 0.00002 1.92417 A21 1.85504 0.00000 0.00000 -0.00004 -0.00004 1.85500 A22 2.08905 0.00000 0.00000 0.00006 0.00006 2.08911 A23 2.02204 0.00000 0.00000 0.00006 0.00006 2.02210 A24 1.74175 0.00001 0.00000 0.00008 0.00008 1.74183 A25 2.10277 0.00000 0.00000 0.00002 0.00002 2.10279 A26 1.61875 0.00000 0.00000 -0.00030 -0.00030 1.61845 A27 1.70275 0.00000 0.00000 -0.00011 -0.00011 1.70264 A28 2.06151 0.00001 0.00000 0.00002 0.00002 2.06153 A29 2.10132 0.00000 0.00000 -0.00002 -0.00002 2.10130 A30 2.10780 -0.00001 0.00000 -0.00003 -0.00003 2.10777 A31 2.35353 0.00000 0.00000 0.00003 0.00003 2.35356 A32 1.90335 -0.00001 0.00000 -0.00007 -0.00007 1.90328 A33 2.02631 0.00001 0.00000 0.00003 0.00003 2.02634 A34 1.73856 0.00000 0.00000 -0.00045 -0.00045 1.73811 A35 1.87521 0.00000 0.00000 -0.00009 -0.00009 1.87511 A36 1.56426 0.00000 0.00000 0.00002 0.00002 1.56428 A37 1.86722 0.00000 0.00000 0.00005 0.00005 1.86727 A38 2.10141 0.00000 0.00000 0.00014 0.00014 2.10155 A39 2.19873 0.00000 0.00000 0.00006 0.00006 2.19879 A40 1.87513 0.00000 0.00000 0.00008 0.00008 1.87521 A41 1.73800 0.00000 0.00000 0.00029 0.00029 1.73828 A42 1.56419 0.00000 0.00000 -0.00005 -0.00005 1.56414 A43 1.86728 0.00001 0.00000 -0.00002 -0.00002 1.86726 A44 2.19880 -0.00001 0.00000 -0.00002 -0.00002 2.19878 A45 2.10163 0.00000 0.00000 -0.00011 -0.00011 2.10152 A46 2.35361 0.00000 0.00000 -0.00001 -0.00001 2.35360 A47 1.90332 -0.00001 0.00000 -0.00004 -0.00004 1.90328 A48 2.02625 0.00001 0.00000 0.00005 0.00005 2.02631 A49 1.88346 0.00002 0.00000 0.00008 0.00008 1.88354 D1 0.59949 0.00001 0.00000 0.00019 0.00019 0.59968 D2 -2.94915 0.00001 0.00000 -0.00004 -0.00004 -2.94918 D3 -1.19642 0.00000 0.00000 -0.00001 -0.00001 -1.19643 D4 -2.71115 0.00001 0.00000 0.00008 0.00008 -2.71108 D5 0.02340 0.00000 0.00000 -0.00015 -0.00015 0.02325 D6 1.77613 -0.00001 0.00000 -0.00013 -0.00013 1.77600 D7 0.00004 0.00000 0.00000 0.00004 0.00004 0.00008 D8 2.97334 0.00000 0.00000 -0.00015 -0.00015 2.97320 D9 -2.97316 0.00000 0.00000 0.00015 0.00015 -2.97301 D10 0.00015 0.00000 0.00000 -0.00003 -0.00003 0.00011 D11 -0.57355 0.00000 0.00000 -0.00049 -0.00049 -0.57404 D12 1.53304 0.00000 0.00000 -0.00050 -0.00050 1.53254 D13 -2.73698 0.00000 0.00000 -0.00053 -0.00053 -2.73751 D14 2.95689 0.00000 0.00000 -0.00026 -0.00026 2.95663 D15 -1.21971 0.00000 0.00000 -0.00026 -0.00026 -1.21997 D16 0.79346 0.00000 0.00000 -0.00030 -0.00030 0.79316 D17 1.15185 0.00000 0.00000 -0.00021 -0.00021 1.15164 D18 -3.02475 0.00000 0.00000 -0.00021 -0.00021 -3.02496 D19 -1.01158 0.00000 0.00000 -0.00025 -0.00025 -1.01183 D20 1.03682 -0.00002 0.00000 -0.00099 -0.00099 1.03583 D21 2.97972 -0.00001 0.00000 -0.00087 -0.00087 2.97885 D22 -1.19480 -0.00001 0.00000 -0.00096 -0.00096 -1.19576 D23 -1.07098 -0.00001 0.00000 -0.00095 -0.00095 -1.07193 D24 0.87192 -0.00001 0.00000 -0.00083 -0.00083 0.87109 D25 2.98058 -0.00001 0.00000 -0.00092 -0.00092 2.97966 D26 -3.13032 -0.00001 0.00000 -0.00099 -0.00099 -3.13132 D27 -1.18743 0.00000 0.00000 -0.00087 -0.00087 -1.18830 D28 0.92124 0.00000 0.00000 -0.00096 -0.00096 0.92027 D29 -0.00032 0.00000 0.00000 0.00063 0.00063 0.00031 D30 2.08805 0.00000 0.00000 0.00067 0.00067 2.08872 D31 -2.16585 0.00000 0.00000 0.00061 0.00061 -2.16524 D32 -2.08872 0.00000 0.00000 0.00068 0.00068 -2.08804 D33 -0.00035 0.00000 0.00000 0.00072 0.00072 0.00038 D34 2.02894 0.00000 0.00000 0.00066 0.00066 2.02960 D35 2.16521 0.00000 0.00000 0.00065 0.00065 2.16586 D36 -2.02960 0.00000 0.00000 0.00069 0.00069 -2.02891 D37 -0.00032 0.00000 0.00000 0.00063 0.00063 0.00031 D38 0.57405 0.00000 0.00000 -0.00046 -0.00046 0.57359 D39 -2.95677 0.00000 0.00000 -0.00010 -0.00010 -2.95687 D40 -1.15181 0.00000 0.00000 -0.00016 -0.00016 -1.15198 D41 -1.53256 0.00000 0.00000 -0.00046 -0.00046 -1.53302 D42 1.21981 0.00000 0.00000 -0.00010 -0.00010 1.21971 D43 3.02476 0.00000 0.00000 -0.00017 -0.00017 3.02459 D44 2.73749 0.00000 0.00000 -0.00045 -0.00045 2.73704 D45 -0.79333 0.00000 0.00000 -0.00009 -0.00009 -0.79342 D46 1.01163 0.00000 0.00000 -0.00016 -0.00016 1.01147 D47 -0.59973 0.00000 0.00000 0.00010 0.00010 -0.59963 D48 2.71080 0.00000 0.00000 0.00028 0.00028 2.71109 D49 2.94929 0.00000 0.00000 -0.00029 -0.00029 2.94900 D50 -0.02336 0.00000 0.00000 -0.00010 -0.00010 -0.02347 D51 1.19640 0.00000 0.00000 0.00002 0.00002 1.19642 D52 -1.77625 0.00001 0.00000 0.00021 0.00021 -1.77605 D53 -0.87081 0.00000 0.00000 -0.00077 -0.00077 -0.87158 D54 1.07227 0.00000 0.00000 -0.00093 -0.00093 1.07134 D55 -2.97932 0.00000 0.00000 -0.00088 -0.00088 -2.98020 D56 -2.97860 0.00000 0.00000 -0.00077 -0.00077 -2.97938 D57 -1.03553 0.00000 0.00000 -0.00093 -0.00093 -1.03645 D58 1.19607 0.00000 0.00000 -0.00088 -0.00088 1.19519 D59 1.18852 0.00000 0.00000 -0.00072 -0.00072 1.18780 D60 3.13160 0.00001 0.00000 -0.00087 -0.00087 3.13072 D61 -0.91999 0.00000 0.00000 -0.00083 -0.00083 -0.92082 D62 -1.20516 0.00000 0.00000 -0.00022 -0.00022 -1.20538 D63 3.12867 0.00000 0.00000 0.00005 0.00005 3.12871 D64 0.45744 0.00000 0.00000 -0.00043 -0.00043 0.45701 D65 1.93952 0.00000 0.00000 -0.00041 -0.00041 1.93911 D66 -0.00984 0.00000 0.00000 -0.00015 -0.00015 -0.00999 D67 -2.68106 0.00000 0.00000 -0.00063 -0.00063 -2.68169 D68 0.01606 0.00000 0.00000 0.00005 0.00005 0.01611 D69 -3.12309 0.00000 0.00000 -0.00010 -0.00010 -3.12320 D70 -0.00070 0.00000 0.00000 0.00105 0.00105 0.00035 D71 -1.85357 0.00000 0.00000 0.00070 0.00070 -1.85287 D72 1.79139 0.00000 0.00000 0.00103 0.00103 1.79242 D73 1.85281 0.00000 0.00000 0.00053 0.00053 1.85333 D74 -0.00006 0.00000 0.00000 0.00018 0.00018 0.00011 D75 -2.63829 0.00000 0.00000 0.00051 0.00051 -2.63778 D76 -1.79291 0.00000 0.00000 0.00107 0.00107 -1.79185 D77 2.63740 0.00000 0.00000 0.00072 0.00072 2.63812 D78 -0.00082 0.00000 0.00000 0.00105 0.00105 0.00023 D79 1.20533 0.00000 0.00000 -0.00030 -0.00030 1.20503 D80 -1.93912 0.00000 0.00000 -0.00035 -0.00035 -1.93947 D81 -3.12879 0.00000 0.00000 -0.00011 -0.00011 -3.12889 D82 0.00995 0.00000 0.00000 -0.00015 -0.00015 0.00979 D83 -0.45690 0.00000 0.00000 -0.00039 -0.00039 -0.45729 D84 2.68183 0.00000 0.00000 -0.00044 -0.00044 2.68139 D85 -0.01610 0.00000 0.00000 0.00006 0.00006 -0.01604 D86 3.12323 0.00000 0.00000 0.00002 0.00002 3.12326 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.002638 0.001800 NO RMS Displacement 0.000639 0.001200 YES Predicted change in Energy=-6.291937D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.320092 -0.699394 -0.664206 2 6 0 -1.386075 -1.355969 0.136288 3 6 0 -0.985131 -0.761018 1.441929 4 6 0 -0.985459 0.761088 1.441428 5 6 0 -1.387072 1.355037 0.135499 6 6 0 -2.320630 0.697350 -0.664569 7 1 0 -2.926242 -1.256105 -1.393253 8 1 0 -1.226663 -2.441784 0.033605 9 1 0 -1.714265 -1.130484 2.216608 10 1 0 -1.714466 1.130747 2.216144 11 1 0 -1.228373 2.440897 0.032129 12 1 0 -2.927285 1.253231 -1.393830 13 1 0 0.024470 1.146315 1.749810 14 1 0 0.024846 -1.145635 1.750874 15 6 0 1.409653 1.140615 -0.229949 16 6 0 0.279136 0.704842 -1.094043 17 6 0 0.279823 -0.705281 -1.093293 18 6 0 1.410668 -1.139026 -0.228604 19 1 0 -0.077289 1.346151 -1.903615 20 1 0 -0.075795 -1.347789 -1.902273 21 8 0 1.869093 2.219988 0.107045 22 8 0 1.871059 -2.217563 0.109740 23 8 0 2.060955 0.001392 0.284836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394371 0.000000 3 C 2.494338 1.489772 0.000000 4 C 2.889281 2.519090 1.522107 0.000000 5 C 2.393896 2.711007 2.519128 1.489806 0.000000 6 C 1.396744 2.393927 2.889244 2.494388 1.394343 7 H 1.099480 2.172921 3.471495 3.983858 3.394730 8 H 2.172200 1.102247 2.206057 3.506927 3.801574 9 H 2.975223 2.118085 1.126175 2.170278 3.258203 10 H 3.465922 3.258435 2.170280 1.126181 2.118155 11 H 3.396786 3.801567 3.506988 2.206103 1.102253 12 H 2.171124 3.394778 3.983804 3.471539 2.172894 13 H 3.838109 3.294619 2.179910 1.124036 2.154534 14 H 3.395655 2.154490 1.124024 2.179923 3.294892 15 C 4.181532 3.766053 3.485165 2.945183 2.828639 16 C 2.985401 2.921230 3.190340 2.833898 2.170432 17 C 2.635092 2.170364 2.833825 3.189983 2.921195 18 C 3.781744 2.828777 2.945068 3.484374 3.765670 19 H 3.278804 3.629818 4.056723 3.515165 2.423550 20 H 2.643878 2.423351 3.514950 4.056499 3.630045 21 O 5.163999 4.835747 4.337616 3.472382 3.369207 22 O 4.524331 3.369268 3.471897 4.336525 4.835241 23 O 4.537108 3.707629 3.346457 3.345965 3.707229 6 7 8 9 10 6 C 0.000000 7 H 2.171113 0.000000 8 H 3.396818 2.516014 0.000000 9 H 3.465521 3.809956 2.592829 0.000000 10 H 2.975530 4.493686 4.214784 2.261231 0.000000 11 H 2.172180 4.310718 4.882681 4.214594 2.592818 12 H 1.099480 2.509336 4.310780 4.493193 3.810230 13 H 3.395628 4.935298 4.169550 2.902570 1.800447 14 H 3.838257 4.313544 2.489034 1.800457 2.902343 15 C 3.781586 5.088962 4.455693 4.571914 3.967819 16 C 2.635012 3.769521 3.666098 4.278140 3.887568 17 C 2.985554 3.266839 2.560242 3.887497 4.277916 18 C 4.181498 4.492093 2.953209 3.967914 4.571118 19 H 2.643626 3.892138 4.407078 5.078351 4.438374 20 H 3.279296 2.896990 2.503786 4.438128 5.078360 21 O 4.524112 6.109775 5.596536 5.340073 4.298447 22 O 5.163964 5.118348 3.106759 4.298277 5.338924 23 O 4.536961 5.410122 4.103737 4.389211 4.388531 11 12 13 14 15 11 H 0.000000 12 H 2.515991 0.000000 13 H 2.489174 4.313556 0.000000 14 H 4.169875 4.935464 2.291950 0.000000 15 C 2.952728 4.491808 2.416239 3.326904 0.000000 16 C 2.560222 3.266763 2.889161 3.403305 1.488162 17 C 3.666015 3.769832 3.402477 2.889327 2.330067 18 C 4.455150 5.089054 3.325425 2.416378 2.279641 19 H 2.504110 2.896721 3.660301 4.424333 2.248199 20 H 4.407322 3.892918 4.423609 3.660120 3.345949 21 O 3.106237 5.117859 2.693341 4.175026 1.220531 22 O 5.595869 6.109929 4.173175 2.692741 3.406705 23 O 4.103015 5.409950 2.757584 2.758746 1.409619 16 17 18 19 20 16 C 0.000000 17 C 1.410123 0.000000 18 C 2.330063 1.488163 0.000000 19 H 1.092576 2.234396 3.346009 0.000000 20 H 2.234391 1.092579 2.248181 2.693941 0.000000 21 O 2.503247 3.538897 3.406727 2.931680 4.533098 22 O 3.538892 2.503261 1.220524 4.533179 2.931714 23 O 2.360303 2.360309 1.409627 3.342122 3.342071 21 22 23 21 O 0.000000 22 O 4.437552 0.000000 23 O 2.233963 2.233938 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.306762 -0.697640 -0.663821 2 6 0 -1.371027 -1.355338 0.133740 3 6 0 -0.966201 -0.761496 1.438687 4 6 0 -0.965548 0.760610 1.439177 5 6 0 -1.370277 1.355669 0.134715 6 6 0 -2.306400 0.699104 -0.663275 7 1 0 -2.915223 -1.253486 -1.391602 8 1 0 -1.212591 -2.441188 0.029924 9 1 0 -1.693494 -1.130998 2.215078 10 1 0 -1.692238 1.130233 2.216085 11 1 0 -1.211156 2.441493 0.031626 12 1 0 -2.914649 1.255850 -1.390545 13 1 0 0.045452 1.144986 1.745100 14 1 0 0.044352 -1.146963 1.744674 15 6 0 1.425319 1.139686 -0.238368 16 6 0 0.292209 0.705203 -1.099712 17 6 0 0.291989 -0.704920 -1.099880 18 6 0 1.424867 -1.139956 -0.238509 19 1 0 -0.065971 1.347269 -1.907908 20 1 0 -0.066211 -1.346671 -1.908321 21 8 0 1.886357 2.218543 0.098094 22 8 0 1.885468 -2.219009 0.097899 23 8 0 2.077264 -0.000291 0.273928 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200741 0.8808632 0.6754186 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5603127970 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\Regioselectivity\Exo\guess3 frozen\distance2\KK_exo_distance2_frozen2_DER.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000265 0.000013 0.000143 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.504198386275E-01 A.U. after 11 cycles NFock= 10 Conv=0.52D-08 -V/T= 0.9989 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 -0.000002691 -0.000018669 -0.000004344 2 6 0.000001339 0.000001732 0.000016470 3 6 -0.000001900 0.000014767 -0.000003506 4 6 -0.000004249 -0.000000462 -0.000014066 5 6 0.000034065 0.000006957 0.000047877 6 6 -0.000017404 0.000002557 -0.000010616 7 1 -0.000006412 -0.000002858 -0.000003203 8 1 0.000005421 0.000000044 -0.000001958 9 1 0.000004132 0.000004170 -0.000002663 10 1 0.000004988 -0.000004935 -0.000011371 11 1 0.000002025 -0.000002444 0.000004806 12 1 -0.000004894 0.000001440 -0.000006668 13 1 -0.000010801 -0.000004138 -0.000007680 14 1 -0.000004345 0.000005211 -0.000003227 15 6 -0.000002655 0.000003329 0.000005007 16 6 -0.000013193 -0.000014942 -0.000012460 17 6 -0.000020563 0.000010284 -0.000019798 18 6 0.000002281 0.000011638 0.000002686 19 1 -0.000001411 -0.000001001 -0.000001223 20 1 -0.000002307 0.000001085 -0.000002593 21 8 0.000007363 0.000008202 0.000004549 22 8 0.000010241 -0.000023127 0.000005586 23 8 0.000020970 0.000001160 0.000018398 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047877 RMS 0.000011398 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000035396 RMS 0.000006682 Search for a saddle point. Step number 41 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 7 8 10 11 12 13 14 15 16 17 18 21 23 24 25 26 27 28 29 30 31 33 34 36 37 38 39 40 41 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.07708 0.00100 0.00403 0.00805 0.00826 Eigenvalues --- 0.01331 0.01439 0.01858 0.01934 0.02307 Eigenvalues --- 0.02515 0.03018 0.03305 0.03656 0.03801 Eigenvalues --- 0.03985 0.04046 0.04878 0.05302 0.05420 Eigenvalues --- 0.06436 0.06949 0.07138 0.07431 0.08147 Eigenvalues --- 0.08315 0.08735 0.09402 0.09618 0.10080 Eigenvalues --- 0.11832 0.12869 0.13111 0.14936 0.15044 Eigenvalues --- 0.15778 0.20382 0.22628 0.24955 0.25112 Eigenvalues --- 0.28809 0.30176 0.31184 0.31199 0.31217 Eigenvalues --- 0.31617 0.31806 0.33230 0.33382 0.33512 Eigenvalues --- 0.33909 0.33923 0.33987 0.34316 0.35260 Eigenvalues --- 0.38346 0.43346 0.48079 0.49835 0.55260 Eigenvalues --- 0.65913 0.95008 1.01311 Eigenvectors required to have negative eigenvalues: R15 R6 R20 D77 D75 1 0.57436 0.55948 -0.15644 0.14064 -0.13608 D64 R13 D83 D47 D67 1 -0.12095 -0.11995 0.11988 0.11972 -0.11849 RFO step: Lambda0=3.759340061D-12 Lambda=-2.55340121D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00017691 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63498 0.00001 0.00000 0.00003 0.00003 2.63500 R2 2.63946 0.00001 0.00000 0.00003 0.00003 2.63949 R3 2.07772 0.00001 0.00000 0.00002 0.00002 2.07773 R4 2.81526 -0.00001 0.00000 -0.00002 -0.00002 2.81524 R5 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R6 4.10139 0.00000 0.00000 0.00002 0.00002 4.10141 R7 2.87636 -0.00002 0.00000 -0.00006 -0.00006 2.87630 R8 2.12816 -0.00001 0.00000 -0.00002 -0.00002 2.12814 R9 2.12410 -0.00001 0.00000 -0.00001 -0.00001 2.12408 R10 2.81532 -0.00004 0.00000 -0.00009 -0.00009 2.81523 R11 2.12817 -0.00001 0.00000 -0.00003 -0.00003 2.12814 R12 2.12412 -0.00001 0.00000 -0.00004 -0.00004 2.12408 R13 2.63493 0.00003 0.00000 0.00007 0.00007 2.63500 R14 2.08296 0.00000 0.00000 -0.00001 -0.00001 2.08295 R15 4.10152 0.00000 0.00000 -0.00003 -0.00003 4.10149 R16 2.07772 0.00001 0.00000 0.00002 0.00002 2.07773 R17 2.81222 0.00003 0.00000 0.00006 0.00006 2.81228 R18 2.30647 0.00001 0.00000 0.00001 0.00001 2.30648 R19 2.66379 0.00001 0.00000 0.00002 0.00002 2.66382 R20 2.66475 -0.00001 0.00000 -0.00002 -0.00002 2.66472 R21 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R22 2.81222 0.00003 0.00000 0.00006 0.00006 2.81228 R23 2.06467 0.00000 0.00000 0.00000 0.00000 2.06468 R24 2.30646 0.00003 0.00000 0.00002 0.00002 2.30648 R25 2.66381 0.00001 0.00000 0.00002 0.00002 2.66383 A1 2.06154 -0.00001 0.00000 -0.00003 -0.00003 2.06151 A2 2.10777 0.00000 0.00000 0.00002 0.00002 2.10779 A3 2.10129 0.00000 0.00000 0.00001 0.00001 2.10130 A4 2.08905 0.00000 0.00000 0.00001 0.00001 2.08905 A5 2.10279 0.00000 0.00000 0.00002 0.00002 2.10281 A6 1.61856 0.00001 0.00000 -0.00001 -0.00001 1.61854 A7 2.02208 0.00000 0.00000 0.00000 0.00000 2.02209 A8 1.74183 -0.00001 0.00000 0.00001 0.00001 1.74184 A9 1.70273 0.00000 0.00000 -0.00007 -0.00007 1.70266 A10 1.98123 0.00001 0.00000 0.00002 0.00002 1.98125 A11 1.87297 0.00000 0.00000 0.00002 0.00002 1.87300 A12 1.92416 0.00000 0.00000 0.00000 0.00000 1.92416 A13 1.90515 0.00000 0.00000 -0.00001 -0.00001 1.90514 A14 1.92033 0.00000 0.00000 -0.00003 -0.00003 1.92030 A15 1.85503 0.00000 0.00000 0.00000 0.00000 1.85503 A16 1.98125 0.00001 0.00000 0.00002 0.00002 1.98126 A17 1.90514 0.00000 0.00000 -0.00001 -0.00001 1.90514 A18 1.92030 0.00000 0.00000 0.00000 0.00000 1.92030 A19 1.87302 0.00000 0.00000 -0.00002 -0.00002 1.87300 A20 1.92417 -0.00001 0.00000 -0.00002 -0.00002 1.92415 A21 1.85500 0.00000 0.00000 0.00004 0.00004 1.85503 A22 2.08911 0.00000 0.00000 -0.00003 -0.00003 2.08908 A23 2.02210 0.00000 0.00000 -0.00001 -0.00001 2.02209 A24 1.74183 0.00000 0.00000 0.00001 0.00001 1.74184 A25 2.10279 0.00000 0.00000 0.00003 0.00003 2.10282 A26 1.61845 0.00000 0.00000 0.00004 0.00004 1.61849 A27 1.70264 0.00000 0.00000 -0.00001 -0.00001 1.70263 A28 2.06153 -0.00001 0.00000 -0.00001 -0.00001 2.06152 A29 2.10130 0.00000 0.00000 -0.00001 -0.00001 2.10129 A30 2.10777 0.00001 0.00000 0.00003 0.00003 2.10779 A31 2.35356 0.00000 0.00000 0.00001 0.00001 2.35357 A32 1.90328 0.00001 0.00000 0.00002 0.00002 1.90330 A33 2.02634 -0.00001 0.00000 -0.00003 -0.00003 2.02631 A34 1.73811 -0.00001 0.00000 -0.00002 -0.00002 1.73809 A35 1.87511 0.00000 0.00000 0.00003 0.00003 1.87514 A36 1.56428 0.00000 0.00000 -0.00003 -0.00003 1.56425 A37 1.86727 0.00000 0.00000 0.00000 0.00000 1.86726 A38 2.10155 0.00000 0.00000 0.00001 0.00001 2.10157 A39 2.19879 0.00000 0.00000 0.00000 0.00000 2.19879 A40 1.87521 0.00000 0.00000 -0.00003 -0.00003 1.87518 A41 1.73828 0.00000 0.00000 -0.00012 -0.00012 1.73816 A42 1.56414 0.00000 0.00000 0.00007 0.00007 1.56421 A43 1.86726 0.00000 0.00000 -0.00001 -0.00001 1.86726 A44 2.19878 0.00000 0.00000 0.00001 0.00001 2.19878 A45 2.10152 0.00000 0.00000 0.00003 0.00003 2.10155 A46 2.35360 0.00000 0.00000 -0.00001 -0.00001 2.35358 A47 1.90328 0.00001 0.00000 0.00002 0.00002 1.90330 A48 2.02631 0.00000 0.00000 -0.00001 -0.00001 2.02630 A49 1.88354 -0.00001 0.00000 -0.00003 -0.00003 1.88350 D1 0.59968 0.00000 0.00000 0.00002 0.00002 0.59970 D2 -2.94918 0.00000 0.00000 0.00010 0.00010 -2.94908 D3 -1.19643 0.00000 0.00000 0.00002 0.00002 -1.19641 D4 -2.71108 0.00000 0.00000 0.00008 0.00008 -2.71100 D5 0.02325 0.00000 0.00000 0.00016 0.00016 0.02340 D6 1.77600 0.00000 0.00000 0.00007 0.00007 1.77607 D7 0.00008 0.00000 0.00000 -0.00008 -0.00008 0.00000 D8 2.97320 0.00000 0.00000 -0.00005 -0.00005 2.97315 D9 -2.97301 0.00000 0.00000 -0.00013 -0.00013 -2.97314 D10 0.00011 0.00000 0.00000 -0.00010 -0.00010 0.00001 D11 -0.57404 0.00000 0.00000 0.00012 0.00012 -0.57392 D12 1.53254 0.00000 0.00000 0.00013 0.00013 1.53267 D13 -2.73751 0.00000 0.00000 0.00014 0.00014 -2.73737 D14 2.95663 0.00000 0.00000 0.00004 0.00004 2.95667 D15 -1.21997 0.00000 0.00000 0.00005 0.00005 -1.21992 D16 0.79316 0.00000 0.00000 0.00007 0.00007 0.79323 D17 1.15164 0.00000 0.00000 0.00011 0.00011 1.15175 D18 -3.02496 0.00000 0.00000 0.00012 0.00012 -3.02484 D19 -1.01183 0.00000 0.00000 0.00014 0.00014 -1.01169 D20 1.03583 0.00001 0.00000 0.00023 0.00023 1.03606 D21 2.97885 0.00000 0.00000 0.00017 0.00017 2.97902 D22 -1.19576 0.00000 0.00000 0.00020 0.00020 -1.19556 D23 -1.07193 0.00001 0.00000 0.00023 0.00023 -1.07170 D24 0.87109 0.00000 0.00000 0.00016 0.00016 0.87125 D25 2.97966 0.00000 0.00000 0.00020 0.00020 2.97986 D26 -3.13132 0.00001 0.00000 0.00024 0.00024 -3.13108 D27 -1.18830 0.00000 0.00000 0.00017 0.00017 -1.18812 D28 0.92027 0.00000 0.00000 0.00021 0.00021 0.92048 D29 0.00031 0.00000 0.00000 -0.00022 -0.00022 0.00009 D30 2.08872 0.00000 0.00000 -0.00024 -0.00024 2.08848 D31 -2.16524 0.00000 0.00000 -0.00020 -0.00020 -2.16544 D32 -2.08804 0.00000 0.00000 -0.00025 -0.00025 -2.08829 D33 0.00038 0.00000 0.00000 -0.00027 -0.00027 0.00010 D34 2.02960 0.00000 0.00000 -0.00023 -0.00023 2.02937 D35 2.16586 0.00000 0.00000 -0.00023 -0.00023 2.16563 D36 -2.02891 0.00000 0.00000 -0.00026 -0.00026 -2.02917 D37 0.00031 0.00000 0.00000 -0.00021 -0.00021 0.00010 D38 0.57359 0.00000 0.00000 0.00018 0.00018 0.57377 D39 -2.95687 0.00000 0.00000 0.00014 0.00014 -2.95673 D40 -1.15198 0.00000 0.00000 0.00014 0.00014 -1.15184 D41 -1.53302 0.00000 0.00000 0.00020 0.00020 -1.53283 D42 1.21971 0.00000 0.00000 0.00015 0.00015 1.21986 D43 3.02459 0.00000 0.00000 0.00015 0.00015 3.02474 D44 2.73704 0.00000 0.00000 0.00018 0.00018 2.73722 D45 -0.79342 0.00000 0.00000 0.00013 0.00013 -0.79329 D46 1.01147 0.00000 0.00000 0.00013 0.00013 1.01160 D47 -0.59963 0.00000 0.00000 -0.00003 -0.00003 -0.59965 D48 2.71109 0.00000 0.00000 -0.00005 -0.00005 2.71104 D49 2.94900 0.00000 0.00000 0.00003 0.00003 2.94904 D50 -0.02347 0.00000 0.00000 0.00001 0.00001 -0.02346 D51 1.19642 0.00000 0.00000 0.00001 0.00001 1.19643 D52 -1.77605 0.00000 0.00000 -0.00002 -0.00002 -1.77606 D53 -0.87158 0.00000 0.00000 0.00018 0.00018 -0.87140 D54 1.07134 0.00000 0.00000 0.00018 0.00018 1.07152 D55 -2.98020 0.00000 0.00000 0.00018 0.00018 -2.98002 D56 -2.97938 0.00000 0.00000 0.00020 0.00020 -2.97918 D57 -1.03645 0.00000 0.00000 0.00020 0.00020 -1.03625 D58 1.19519 0.00000 0.00000 0.00020 0.00020 1.19539 D59 1.18780 0.00000 0.00000 0.00017 0.00017 1.18797 D60 3.13072 0.00000 0.00000 0.00016 0.00016 3.13089 D61 -0.92082 0.00000 0.00000 0.00016 0.00016 -0.92066 D62 -1.20538 0.00000 0.00000 0.00005 0.00005 -1.20533 D63 3.12871 0.00000 0.00000 0.00003 0.00003 3.12874 D64 0.45701 0.00000 0.00000 0.00001 0.00001 0.45702 D65 1.93911 0.00000 0.00000 0.00007 0.00007 1.93918 D66 -0.00999 0.00000 0.00000 0.00005 0.00005 -0.00994 D67 -2.68169 0.00000 0.00000 0.00003 0.00003 -2.68166 D68 0.01611 0.00000 0.00000 0.00003 0.00003 0.01614 D69 -3.12320 0.00000 0.00000 0.00004 0.00004 -3.12315 D70 0.00035 0.00000 0.00000 -0.00024 -0.00024 0.00011 D71 -1.85287 0.00000 0.00000 -0.00009 -0.00009 -1.85296 D72 1.79242 0.00000 0.00000 -0.00016 -0.00016 1.79226 D73 1.85333 0.00000 0.00000 -0.00024 -0.00024 1.85309 D74 0.00011 0.00000 0.00000 -0.00010 -0.00010 0.00002 D75 -2.63778 0.00000 0.00000 -0.00017 -0.00017 -2.63795 D76 -1.79185 0.00000 0.00000 -0.00022 -0.00022 -1.79207 D77 2.63812 0.00000 0.00000 -0.00007 -0.00007 2.63805 D78 0.00023 0.00000 0.00000 -0.00014 -0.00014 0.00008 D79 1.20503 0.00000 0.00000 0.00021 0.00021 1.20524 D80 -1.93947 0.00000 0.00000 0.00019 0.00019 -1.93928 D81 -3.12889 0.00000 0.00000 0.00013 0.00013 -3.12876 D82 0.00979 0.00000 0.00000 0.00012 0.00012 0.00991 D83 -0.45729 0.00000 0.00000 0.00019 0.00019 -0.45710 D84 2.68139 0.00000 0.00000 0.00018 0.00018 2.68157 D85 -0.01604 0.00000 0.00000 -0.00009 -0.00009 -0.01613 D86 3.12326 0.00000 0.00000 -0.00010 -0.00010 3.12316 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000812 0.001800 YES RMS Displacement 0.000177 0.001200 YES Predicted change in Energy=-1.276510D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3944 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3967 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0995 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4898 -DE/DX = 0.0 ! ! R5 R(2,8) 1.1022 -DE/DX = 0.0 ! ! R6 R(2,17) 2.1704 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5221 -DE/DX = 0.0 ! ! R8 R(3,9) 1.1262 -DE/DX = 0.0 ! ! R9 R(3,14) 1.124 -DE/DX = 0.0 ! ! R10 R(4,5) 1.4898 -DE/DX = 0.0 ! ! R11 R(4,10) 1.1262 -DE/DX = 0.0 ! ! R12 R(4,13) 1.124 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3943 -DE/DX = 0.0 ! ! R14 R(5,11) 1.1023 -DE/DX = 0.0 ! ! R15 R(5,16) 2.1704 -DE/DX = 0.0 ! ! R16 R(6,12) 1.0995 -DE/DX = 0.0 ! ! R17 R(15,16) 1.4882 -DE/DX = 0.0 ! ! R18 R(15,21) 1.2205 -DE/DX = 0.0 ! ! R19 R(15,23) 1.4096 -DE/DX = 0.0 ! ! R20 R(16,17) 1.4101 -DE/DX = 0.0 ! ! R21 R(16,19) 1.0926 -DE/DX = 0.0 ! ! R22 R(17,18) 1.4882 -DE/DX = 0.0 ! ! R23 R(17,20) 1.0926 -DE/DX = 0.0 ! ! R24 R(18,22) 1.2205 -DE/DX = 0.0 ! ! R25 R(18,23) 1.4096 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.1176 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.7663 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.3948 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.6937 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.4809 -DE/DX = 0.0 ! ! A6 A(1,2,17) 92.7364 -DE/DX = 0.0 ! ! A7 A(3,2,8) 115.8569 -DE/DX = 0.0 ! ! A8 A(3,2,17) 99.7997 -DE/DX = 0.0 ! ! A9 A(8,2,17) 97.5592 -DE/DX = 0.0 ! ! A10 A(2,3,4) 113.5164 -DE/DX = 0.0 ! ! A11 A(2,3,9) 107.3135 -DE/DX = 0.0 ! ! A12 A(2,3,14) 110.2464 -DE/DX = 0.0 ! ! A13 A(4,3,9) 109.157 -DE/DX = 0.0 ! ! A14 A(4,3,14) 110.0269 -DE/DX = 0.0 ! ! A15 A(9,3,14) 106.2854 -DE/DX = 0.0 ! ! A16 A(3,4,5) 113.517 -DE/DX = 0.0 ! ! A17 A(3,4,10) 109.1568 -DE/DX = 0.0 ! ! A18 A(3,4,13) 110.0252 -DE/DX = 0.0 ! ! A19 A(5,4,10) 107.3163 -DE/DX = 0.0 ! ! A20 A(5,4,13) 110.2469 -DE/DX = 0.0 ! ! A21 A(10,4,13) 106.2834 -DE/DX = 0.0 ! ! A22 A(4,5,6) 119.6972 -DE/DX = 0.0 ! ! A23 A(4,5,11) 115.8579 -DE/DX = 0.0 ! ! A24 A(4,5,16) 99.7994 -DE/DX = 0.0 ! ! A25 A(6,5,11) 120.4811 -DE/DX = 0.0 ! ! A26 A(6,5,16) 92.7303 -DE/DX = 0.0 ! ! A27 A(11,5,16) 97.5539 -DE/DX = 0.0 ! ! A28 A(1,6,5) 118.1171 -DE/DX = 0.0 ! ! A29 A(1,6,12) 120.3958 -DE/DX = 0.0 ! ! A30 A(5,6,12) 120.7662 -DE/DX = 0.0 ! ! A31 A(16,15,21) 134.8489 -DE/DX = 0.0 ! ! A32 A(16,15,23) 109.05 -DE/DX = 0.0 ! ! A33 A(21,15,23) 116.1009 -DE/DX = 0.0 ! ! A34 A(5,16,15) 99.5864 -DE/DX = 0.0 ! ! A35 A(5,16,17) 107.4361 -DE/DX = 0.0 ! ! A36 A(5,16,19) 89.6266 -DE/DX = 0.0 ! ! A37 A(15,16,17) 106.9866 -DE/DX = 0.0 ! ! A38 A(15,16,19) 120.4102 -DE/DX = 0.0 ! ! A39 A(17,16,19) 125.9814 -DE/DX = 0.0 ! ! A40 A(2,17,16) 107.4416 -DE/DX = 0.0 ! ! A41 A(2,17,18) 99.5963 -DE/DX = 0.0 ! ! A42 A(2,17,20) 89.6185 -DE/DX = 0.0 ! ! A43 A(16,17,18) 106.9862 -DE/DX = 0.0 ! ! A44 A(16,17,20) 125.9807 -DE/DX = 0.0 ! ! A45 A(18,17,20) 120.4083 -DE/DX = 0.0 ! ! A46 A(17,18,22) 134.8511 -DE/DX = 0.0 ! ! A47 A(17,18,23) 109.0499 -DE/DX = 0.0 ! ! A48 A(22,18,23) 116.0988 -DE/DX = 0.0 ! ! A49 A(15,23,18) 107.9187 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 34.3591 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -168.9757 -DE/DX = 0.0 ! ! D3 D(6,1,2,17) -68.5504 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -155.3332 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) 1.332 -DE/DX = 0.0 ! ! D6 D(7,1,2,17) 101.7573 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0044 -DE/DX = 0.0 ! ! D8 D(2,1,6,12) 170.3516 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) -170.3407 -DE/DX = 0.0 ! ! D10 D(7,1,6,12) 0.0065 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -32.8901 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 87.808 -DE/DX = 0.0 ! ! D13 D(1,2,3,14) -156.8478 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) 169.4027 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) -69.8992 -DE/DX = 0.0 ! ! D16 D(8,2,3,14) 45.4449 -DE/DX = 0.0 ! ! D17 D(17,2,3,4) 65.9842 -DE/DX = 0.0 ! ! D18 D(17,2,3,9) -173.3177 -DE/DX = 0.0 ! ! D19 D(17,2,3,14) -57.9735 -DE/DX = 0.0 ! ! D20 D(1,2,17,16) 59.3487 -DE/DX = 0.0 ! ! D21 D(1,2,17,18) 170.6754 -DE/DX = 0.0 ! ! D22 D(1,2,17,20) -68.5123 -DE/DX = 0.0 ! ! D23 D(3,2,17,16) -61.4169 -DE/DX = 0.0 ! ! D24 D(3,2,17,18) 49.9098 -DE/DX = 0.0 ! ! D25 D(3,2,17,20) 170.7221 -DE/DX = 0.0 ! ! D26 D(8,2,17,16) -179.4112 -DE/DX = 0.0 ! ! D27 D(8,2,17,18) -68.0845 -DE/DX = 0.0 ! ! D28 D(8,2,17,20) 52.7278 -DE/DX = 0.0 ! ! D29 D(2,3,4,5) 0.0178 -DE/DX = 0.0 ! ! D30 D(2,3,4,10) 119.675 -DE/DX = 0.0 ! ! D31 D(2,3,4,13) -124.059 -DE/DX = 0.0 ! ! D32 D(9,3,4,5) -119.6356 -DE/DX = 0.0 ! ! D33 D(9,3,4,10) 0.0215 -DE/DX = 0.0 ! ! D34 D(9,3,4,13) 116.2876 -DE/DX = 0.0 ! ! D35 D(14,3,4,5) 124.0948 -DE/DX = 0.0 ! ! D36 D(14,3,4,10) -116.248 -DE/DX = 0.0 ! ! D37 D(14,3,4,13) 0.018 -DE/DX = 0.0 ! ! D38 D(3,4,5,6) 32.8643 -DE/DX = 0.0 ! ! D39 D(3,4,5,11) -169.416 -DE/DX = 0.0 ! ! D40 D(3,4,5,16) -66.0035 -DE/DX = 0.0 ! ! D41 D(10,4,5,6) -87.8358 -DE/DX = 0.0 ! ! D42 D(10,4,5,11) 69.884 -DE/DX = 0.0 ! ! D43 D(10,4,5,16) 173.2964 -DE/DX = 0.0 ! ! D44 D(13,4,5,6) 156.8207 -DE/DX = 0.0 ! ! D45 D(13,4,5,11) -45.4596 -DE/DX = 0.0 ! ! D46 D(13,4,5,16) 57.9529 -DE/DX = 0.0 ! ! D47 D(4,5,6,1) -34.3562 -DE/DX = 0.0 ! ! D48 D(4,5,6,12) 155.334 -DE/DX = 0.0 ! ! D49 D(11,5,6,1) 168.9654 -DE/DX = 0.0 ! ! D50 D(11,5,6,12) -1.3445 -DE/DX = 0.0 ! ! D51 D(16,5,6,1) 68.55 -DE/DX = 0.0 ! ! D52 D(16,5,6,12) -101.7599 -DE/DX = 0.0 ! ! D53 D(4,5,16,15) -49.9379 -DE/DX = 0.0 ! ! D54 D(4,5,16,17) 61.3834 -DE/DX = 0.0 ! ! D55 D(4,5,16,19) -170.7528 -DE/DX = 0.0 ! ! D56 D(6,5,16,15) -170.7057 -DE/DX = 0.0 ! ! D57 D(6,5,16,17) -59.3843 -DE/DX = 0.0 ! ! D58 D(6,5,16,19) 68.4794 -DE/DX = 0.0 ! ! D59 D(11,5,16,15) 68.0559 -DE/DX = 0.0 ! ! D60 D(11,5,16,17) 179.3773 -DE/DX = 0.0 ! ! D61 D(11,5,16,19) -52.759 -DE/DX = 0.0 ! ! D62 D(21,15,16,5) -69.063 -DE/DX = 0.0 ! ! D63 D(21,15,16,17) 179.262 -DE/DX = 0.0 ! ! D64 D(21,15,16,19) 26.185 -DE/DX = 0.0 ! ! D65 D(23,15,16,5) 111.1027 -DE/DX = 0.0 ! ! D66 D(23,15,16,17) -0.5722 -DE/DX = 0.0 ! ! D67 D(23,15,16,19) -153.6493 -DE/DX = 0.0 ! ! D68 D(16,15,23,18) 0.9232 -DE/DX = 0.0 ! ! D69 D(21,15,23,18) -178.9459 -DE/DX = 0.0 ! ! D70 D(5,16,17,2) 0.0199 -DE/DX = 0.0 ! ! D71 D(5,16,17,18) -106.1617 -DE/DX = 0.0 ! ! D72 D(5,16,17,20) 102.6982 -DE/DX = 0.0 ! ! D73 D(15,16,17,2) 106.1881 -DE/DX = 0.0 ! ! D74 D(15,16,17,18) 0.0066 -DE/DX = 0.0 ! ! D75 D(15,16,17,20) -151.1336 -DE/DX = 0.0 ! ! D76 D(19,16,17,2) -102.6652 -DE/DX = 0.0 ! ! D77 D(19,16,17,18) 151.1533 -DE/DX = 0.0 ! ! D78 D(19,16,17,20) 0.0131 -DE/DX = 0.0 ! ! D79 D(2,17,18,22) 69.0429 -DE/DX = 0.0 ! ! D80 D(2,17,18,23) -111.1236 -DE/DX = 0.0 ! ! D81 D(16,17,18,22) -179.2723 -DE/DX = 0.0 ! ! D82 D(16,17,18,23) 0.5611 -DE/DX = 0.0 ! ! D83 D(20,17,18,22) -26.201 -DE/DX = 0.0 ! ! D84 D(20,17,18,23) 153.6325 -DE/DX = 0.0 ! ! D85 D(17,18,23,15) -0.9191 -DE/DX = 0.0 ! ! D86 D(22,18,23,15) 178.9494 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.320092 -0.699394 -0.664206 2 6 0 -1.386075 -1.355969 0.136288 3 6 0 -0.985131 -0.761018 1.441929 4 6 0 -0.985459 0.761088 1.441428 5 6 0 -1.387072 1.355037 0.135499 6 6 0 -2.320630 0.697350 -0.664569 7 1 0 -2.926242 -1.256105 -1.393253 8 1 0 -1.226663 -2.441784 0.033605 9 1 0 -1.714265 -1.130484 2.216608 10 1 0 -1.714466 1.130747 2.216144 11 1 0 -1.228373 2.440897 0.032129 12 1 0 -2.927285 1.253231 -1.393830 13 1 0 0.024470 1.146315 1.749810 14 1 0 0.024846 -1.145635 1.750874 15 6 0 1.409653 1.140615 -0.229949 16 6 0 0.279136 0.704842 -1.094043 17 6 0 0.279823 -0.705281 -1.093293 18 6 0 1.410668 -1.139026 -0.228604 19 1 0 -0.077289 1.346151 -1.903615 20 1 0 -0.075795 -1.347789 -1.902273 21 8 0 1.869093 2.219988 0.107045 22 8 0 1.871059 -2.217563 0.109740 23 8 0 2.060955 0.001392 0.284836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394371 0.000000 3 C 2.494338 1.489772 0.000000 4 C 2.889281 2.519090 1.522107 0.000000 5 C 2.393896 2.711007 2.519128 1.489806 0.000000 6 C 1.396744 2.393927 2.889244 2.494388 1.394343 7 H 1.099480 2.172921 3.471495 3.983858 3.394730 8 H 2.172200 1.102247 2.206057 3.506927 3.801574 9 H 2.975223 2.118085 1.126175 2.170278 3.258203 10 H 3.465922 3.258435 2.170280 1.126181 2.118155 11 H 3.396786 3.801567 3.506988 2.206103 1.102253 12 H 2.171124 3.394778 3.983804 3.471539 2.172894 13 H 3.838109 3.294619 2.179910 1.124036 2.154534 14 H 3.395655 2.154490 1.124024 2.179923 3.294892 15 C 4.181532 3.766053 3.485165 2.945183 2.828639 16 C 2.985401 2.921230 3.190340 2.833898 2.170432 17 C 2.635092 2.170364 2.833825 3.189983 2.921195 18 C 3.781744 2.828777 2.945068 3.484374 3.765670 19 H 3.278804 3.629818 4.056723 3.515165 2.423550 20 H 2.643878 2.423351 3.514950 4.056499 3.630045 21 O 5.163999 4.835747 4.337616 3.472382 3.369207 22 O 4.524331 3.369268 3.471897 4.336525 4.835241 23 O 4.537108 3.707629 3.346457 3.345965 3.707229 6 7 8 9 10 6 C 0.000000 7 H 2.171113 0.000000 8 H 3.396818 2.516014 0.000000 9 H 3.465521 3.809956 2.592829 0.000000 10 H 2.975530 4.493686 4.214784 2.261231 0.000000 11 H 2.172180 4.310718 4.882681 4.214594 2.592818 12 H 1.099480 2.509336 4.310780 4.493193 3.810230 13 H 3.395628 4.935298 4.169550 2.902570 1.800447 14 H 3.838257 4.313544 2.489034 1.800457 2.902343 15 C 3.781586 5.088962 4.455693 4.571914 3.967819 16 C 2.635012 3.769521 3.666098 4.278140 3.887568 17 C 2.985554 3.266839 2.560242 3.887497 4.277916 18 C 4.181498 4.492093 2.953209 3.967914 4.571118 19 H 2.643626 3.892138 4.407078 5.078351 4.438374 20 H 3.279296 2.896990 2.503786 4.438128 5.078360 21 O 4.524112 6.109775 5.596536 5.340073 4.298447 22 O 5.163964 5.118348 3.106759 4.298277 5.338924 23 O 4.536961 5.410122 4.103737 4.389211 4.388531 11 12 13 14 15 11 H 0.000000 12 H 2.515991 0.000000 13 H 2.489174 4.313556 0.000000 14 H 4.169875 4.935464 2.291950 0.000000 15 C 2.952728 4.491808 2.416239 3.326904 0.000000 16 C 2.560222 3.266763 2.889161 3.403305 1.488162 17 C 3.666015 3.769832 3.402477 2.889327 2.330067 18 C 4.455150 5.089054 3.325425 2.416378 2.279641 19 H 2.504110 2.896721 3.660301 4.424333 2.248199 20 H 4.407322 3.892918 4.423609 3.660120 3.345949 21 O 3.106237 5.117859 2.693341 4.175026 1.220531 22 O 5.595869 6.109929 4.173175 2.692741 3.406705 23 O 4.103015 5.409950 2.757584 2.758746 1.409619 16 17 18 19 20 16 C 0.000000 17 C 1.410123 0.000000 18 C 2.330063 1.488163 0.000000 19 H 1.092576 2.234396 3.346009 0.000000 20 H 2.234391 1.092579 2.248181 2.693941 0.000000 21 O 2.503247 3.538897 3.406727 2.931680 4.533098 22 O 3.538892 2.503261 1.220524 4.533179 2.931714 23 O 2.360303 2.360309 1.409627 3.342122 3.342071 21 22 23 21 O 0.000000 22 O 4.437552 0.000000 23 O 2.233963 2.233938 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.306762 -0.697640 -0.663821 2 6 0 -1.371027 -1.355338 0.133740 3 6 0 -0.966201 -0.761496 1.438687 4 6 0 -0.965548 0.760610 1.439177 5 6 0 -1.370277 1.355669 0.134715 6 6 0 -2.306400 0.699104 -0.663275 7 1 0 -2.915223 -1.253486 -1.391602 8 1 0 -1.212591 -2.441188 0.029924 9 1 0 -1.693494 -1.130998 2.215078 10 1 0 -1.692238 1.130233 2.216085 11 1 0 -1.211156 2.441493 0.031626 12 1 0 -2.914649 1.255850 -1.390545 13 1 0 0.045452 1.144986 1.745100 14 1 0 0.044352 -1.146963 1.744674 15 6 0 1.425319 1.139686 -0.238368 16 6 0 0.292209 0.705203 -1.099712 17 6 0 0.291989 -0.704920 -1.099880 18 6 0 1.424867 -1.139956 -0.238509 19 1 0 -0.065971 1.347269 -1.907908 20 1 0 -0.066211 -1.346671 -1.908321 21 8 0 1.886357 2.218543 0.098094 22 8 0 1.885468 -2.219009 0.097899 23 8 0 2.077264 -0.000291 0.273928 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200741 0.8808632 0.6754186 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55557 -1.45667 -1.44458 -1.36912 -1.23238 Alpha occ. eigenvalues -- -1.19012 -1.18108 -0.97166 -0.89235 -0.86947 Alpha occ. eigenvalues -- -0.83228 -0.81028 -0.67968 -0.66424 -0.65439 Alpha occ. eigenvalues -- -0.64680 -0.63204 -0.59050 -0.58328 -0.57026 Alpha occ. eigenvalues -- -0.55532 -0.54827 -0.54276 -0.52983 -0.52325 Alpha occ. eigenvalues -- -0.48019 -0.46964 -0.45537 -0.45530 -0.44545 Alpha occ. eigenvalues -- -0.43245 -0.42544 -0.36669 -0.34275 Alpha virt. eigenvalues -- -0.04045 -0.02012 0.03385 0.05260 0.06310 Alpha virt. eigenvalues -- 0.06702 0.09315 0.10606 0.11564 0.11890 Alpha virt. eigenvalues -- 0.12346 0.12754 0.13249 0.13832 0.14307 Alpha virt. eigenvalues -- 0.14673 0.14740 0.15450 0.15534 0.15770 Alpha virt. eigenvalues -- 0.15896 0.16387 0.17567 0.18171 0.19091 Alpha virt. eigenvalues -- 0.19532 0.22627 0.22979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.148969 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.080712 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.151514 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.151512 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.080710 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.148957 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 0.859928 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861893 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.897106 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.897097 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.861884 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859926 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 0.892506 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.892499 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.677289 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.205204 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.205187 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.677286 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.829379 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.829382 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.263260 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.263253 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.264546 Mulliken charges: 1 1 C -0.148969 2 C -0.080712 3 C -0.151514 4 C -0.151512 5 C -0.080710 6 C -0.148957 7 H 0.140072 8 H 0.138107 9 H 0.102894 10 H 0.102903 11 H 0.138116 12 H 0.140074 13 H 0.107494 14 H 0.107501 15 C 0.322711 16 C -0.205204 17 C -0.205187 18 C 0.322714 19 H 0.170621 20 H 0.170618 21 O -0.263260 22 O -0.263253 23 O -0.264546 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008897 2 C 0.057395 3 C 0.058881 4 C 0.058884 5 C 0.057406 6 C -0.008883 15 C 0.322711 16 C -0.034583 17 C -0.034569 18 C 0.322714 21 O -0.263260 22 O -0.263253 23 O -0.264546 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2719 Y= 0.0008 Z= -1.7787 Tot= 5.5639 N-N= 4.705603127970D+02 E-N=-8.432719935403D+02 KE=-4.715052047903D+01 1|1| IMPERIAL COLLEGE-CHWS-103|FTS|RAM1|ZDO|C10H10O3|KK2311|03-Dec-201 3|0||# opt=(ts,modredundant,noeigen) freq am1 geom=connectivity||KK_ex o_AM1_1_2A_der||0,1|C,-2.320091601,-0.6993936507,-0.6642056254|C,-1.38 60746925,-1.3559694293,0.136288281|C,-0.9851310534,-0.7610182996,1.441 9288929|C,-0.9854588981,0.761088089,1.4414284206|C,-1.3870718526,1.355 0373937,0.1354987928|C,-2.3206297578,0.6973500922,-0.6645690524|H,-2.9 262418155,-1.2561048407,-1.3932529985|H,-1.2266626913,-2.4417839827,0. 0336052949|H,-1.7142648874,-1.1304841674,2.2166081151|H,-1.7144660376, 1.1307466252,2.216144467|H,-1.2283734658,2.4408967581,0.0321287673|H,- 2.9272847117,1.2532309892,-1.3938303426|H,0.0244704185,1.1463148884,1. 7498100444|H,0.0248459769,-1.1456349422,1.7508743277|C,1.4096533703,1. 1406148337,-0.2299486733|C,0.2791361111,0.7048415741,-1.0940430344|C,0 .2798232879,-0.7052813901,-1.0932929717|C,1.4106676323,-1.1390256928,- 0.2286044618|H,-0.0772887104,1.3461511044,-1.9036146444|H,-0.075795281 2,-1.3477886501,-1.9022727727|O,1.8690929583,2.2199881992,0.1070450907 |O,1.8710593494,-2.2175626497,0.1097400587|O,2.0609553516,0.0013920582 ,0.2848358143||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0504198|RMSD=5 .166e-009|RMSF=1.140e-005|Dipole=-2.0722486,-0.0014898,-0.7053552|PG=C 01 [X(C10H10O3)]||@ I DON'T EXACTLY UNDERSTAND WHAT YOU ARE SAYING, BUT YOU ARE ABSOLUTELY RIGHT. M.S.GORDON, IN A NDSU FACULTY MEETING Job cpu time: 0 days 0 hours 3 minutes 43.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 03 13:21:16 2013. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/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=1,25=1,41=700000,70=2,71=2,116=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=2,8=2,9=2,10=2,18=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: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\Regioselectivity\Exo\guess3 frozen\distance2\KK_exo_distance2_frozen2_DER.chk" ------------------- KK_exo_AM1_1_2A_der ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.320091601,-0.6993936507,-0.6642056254 C,0,-1.3860746925,-1.3559694293,0.136288281 C,0,-0.9851310534,-0.7610182996,1.4419288929 C,0,-0.9854588981,0.761088089,1.4414284206 C,0,-1.3870718526,1.3550373937,0.1354987928 C,0,-2.3206297578,0.6973500922,-0.6645690524 H,0,-2.9262418155,-1.2561048407,-1.3932529985 H,0,-1.2266626913,-2.4417839827,0.0336052949 H,0,-1.7142648874,-1.1304841674,2.2166081151 H,0,-1.7144660376,1.1307466252,2.216144467 H,0,-1.2283734658,2.4408967581,0.0321287673 H,0,-2.9272847117,1.2532309892,-1.3938303426 H,0,0.0244704185,1.1463148884,1.7498100444 H,0,0.0248459769,-1.1456349422,1.7508743277 C,0,1.4096533703,1.1406148337,-0.2299486733 C,0,0.2791361111,0.7048415741,-1.0940430344 C,0,0.2798232879,-0.7052813901,-1.0932929717 C,0,1.4106676323,-1.1390256928,-0.2286044618 H,0,-0.0772887104,1.3461511044,-1.9036146444 H,0,-0.0757952812,-1.3477886501,-1.9022727727 O,0,1.8690929583,2.2199881992,0.1070450907 O,0,1.8710593494,-2.2175626497,0.1097400587 O,0,2.0609553516,0.0013920582,0.2848358143 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3944 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3967 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0995 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4898 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.1022 calculate D2E/DX2 analytically ! ! R6 R(2,17) 2.1704 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5221 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.1262 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.124 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.4898 calculate D2E/DX2 analytically ! ! R11 R(4,10) 1.1262 calculate D2E/DX2 analytically ! ! R12 R(4,13) 1.124 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3943 calculate D2E/DX2 analytically ! ! R14 R(5,11) 1.1023 calculate D2E/DX2 analytically ! ! R15 R(5,16) 2.1704 calculate D2E/DX2 analytically ! ! R16 R(6,12) 1.0995 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.4882 calculate D2E/DX2 analytically ! ! R18 R(15,21) 1.2205 calculate D2E/DX2 analytically ! ! R19 R(15,23) 1.4096 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.4101 calculate D2E/DX2 analytically ! ! R21 R(16,19) 1.0926 calculate D2E/DX2 analytically ! ! R22 R(17,18) 1.4882 calculate D2E/DX2 analytically ! ! R23 R(17,20) 1.0926 calculate D2E/DX2 analytically ! ! R24 R(18,22) 1.2205 calculate D2E/DX2 analytically ! ! R25 R(18,23) 1.4096 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.1176 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.7663 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.3948 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.6937 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 120.4809 calculate D2E/DX2 analytically ! ! A6 A(1,2,17) 92.7364 calculate D2E/DX2 analytically ! ! A7 A(3,2,8) 115.8569 calculate D2E/DX2 analytically ! ! A8 A(3,2,17) 99.7997 calculate D2E/DX2 analytically ! ! A9 A(8,2,17) 97.5592 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 113.5164 calculate D2E/DX2 analytically ! ! A11 A(2,3,9) 107.3135 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 110.2464 calculate D2E/DX2 analytically ! ! A13 A(4,3,9) 109.157 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 110.0269 calculate D2E/DX2 analytically ! ! A15 A(9,3,14) 106.2854 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 113.517 calculate D2E/DX2 analytically ! ! A17 A(3,4,10) 109.1568 calculate D2E/DX2 analytically ! ! A18 A(3,4,13) 110.0252 calculate D2E/DX2 analytically ! ! A19 A(5,4,10) 107.3163 calculate D2E/DX2 analytically ! ! A20 A(5,4,13) 110.2469 calculate D2E/DX2 analytically ! ! A21 A(10,4,13) 106.2834 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 119.6972 calculate D2E/DX2 analytically ! ! A23 A(4,5,11) 115.8579 calculate D2E/DX2 analytically ! ! A24 A(4,5,16) 99.7994 calculate D2E/DX2 analytically ! ! A25 A(6,5,11) 120.4811 calculate D2E/DX2 analytically ! ! A26 A(6,5,16) 92.7303 calculate D2E/DX2 analytically ! ! A27 A(11,5,16) 97.5539 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 118.1171 calculate D2E/DX2 analytically ! ! A29 A(1,6,12) 120.3958 calculate D2E/DX2 analytically ! ! A30 A(5,6,12) 120.7662 calculate D2E/DX2 analytically ! ! A31 A(16,15,21) 134.8489 calculate D2E/DX2 analytically ! ! A32 A(16,15,23) 109.05 calculate D2E/DX2 analytically ! ! A33 A(21,15,23) 116.1009 calculate D2E/DX2 analytically ! ! A34 A(5,16,15) 99.5864 calculate D2E/DX2 analytically ! ! A35 A(5,16,17) 107.4361 calculate D2E/DX2 analytically ! ! A36 A(5,16,19) 89.6266 calculate D2E/DX2 analytically ! ! A37 A(15,16,17) 106.9866 calculate D2E/DX2 analytically ! ! A38 A(15,16,19) 120.4102 calculate D2E/DX2 analytically ! ! A39 A(17,16,19) 125.9814 calculate D2E/DX2 analytically ! ! A40 A(2,17,16) 107.4416 calculate D2E/DX2 analytically ! ! A41 A(2,17,18) 99.5963 calculate D2E/DX2 analytically ! ! A42 A(2,17,20) 89.6185 calculate D2E/DX2 analytically ! ! A43 A(16,17,18) 106.9862 calculate D2E/DX2 analytically ! ! A44 A(16,17,20) 125.9807 calculate D2E/DX2 analytically ! ! A45 A(18,17,20) 120.4083 calculate D2E/DX2 analytically ! ! A46 A(17,18,22) 134.8511 calculate D2E/DX2 analytically ! ! A47 A(17,18,23) 109.0499 calculate D2E/DX2 analytically ! ! A48 A(22,18,23) 116.0988 calculate D2E/DX2 analytically ! ! A49 A(15,23,18) 107.9187 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 34.3591 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -168.9757 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,17) -68.5504 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) -155.3332 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) 1.332 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,17) 101.7573 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0044 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,12) 170.3516 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,5) -170.3407 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,12) 0.0065 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -32.8901 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) 87.808 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,14) -156.8478 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) 169.4027 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) -69.8992 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,14) 45.4449 calculate D2E/DX2 analytically ! ! D17 D(17,2,3,4) 65.9842 calculate D2E/DX2 analytically ! ! D18 D(17,2,3,9) -173.3177 calculate D2E/DX2 analytically ! ! D19 D(17,2,3,14) -57.9735 calculate D2E/DX2 analytically ! ! D20 D(1,2,17,16) 59.3487 calculate D2E/DX2 analytically ! ! D21 D(1,2,17,18) 170.6754 calculate D2E/DX2 analytically ! ! D22 D(1,2,17,20) -68.5123 calculate D2E/DX2 analytically ! ! D23 D(3,2,17,16) -61.4169 calculate D2E/DX2 analytically ! ! D24 D(3,2,17,18) 49.9098 calculate D2E/DX2 analytically ! ! D25 D(3,2,17,20) 170.7221 calculate D2E/DX2 analytically ! ! D26 D(8,2,17,16) -179.4112 calculate D2E/DX2 analytically ! ! D27 D(8,2,17,18) -68.0845 calculate D2E/DX2 analytically ! ! D28 D(8,2,17,20) 52.7278 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,5) 0.0178 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,10) 119.675 calculate D2E/DX2 analytically ! ! D31 D(2,3,4,13) -124.059 calculate D2E/DX2 analytically ! ! D32 D(9,3,4,5) -119.6356 calculate D2E/DX2 analytically ! ! D33 D(9,3,4,10) 0.0215 calculate D2E/DX2 analytically ! ! D34 D(9,3,4,13) 116.2876 calculate D2E/DX2 analytically ! ! D35 D(14,3,4,5) 124.0948 calculate D2E/DX2 analytically ! ! D36 D(14,3,4,10) -116.248 calculate D2E/DX2 analytically ! ! D37 D(14,3,4,13) 0.018 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,6) 32.8643 calculate D2E/DX2 analytically ! ! D39 D(3,4,5,11) -169.416 calculate D2E/DX2 analytically ! ! D40 D(3,4,5,16) -66.0035 calculate D2E/DX2 analytically ! ! D41 D(10,4,5,6) -87.8358 calculate D2E/DX2 analytically ! ! D42 D(10,4,5,11) 69.884 calculate D2E/DX2 analytically ! ! D43 D(10,4,5,16) 173.2964 calculate D2E/DX2 analytically ! ! D44 D(13,4,5,6) 156.8207 calculate D2E/DX2 analytically ! ! D45 D(13,4,5,11) -45.4596 calculate D2E/DX2 analytically ! ! D46 D(13,4,5,16) 57.9529 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,1) -34.3562 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,12) 155.334 calculate D2E/DX2 analytically ! ! D49 D(11,5,6,1) 168.9654 calculate D2E/DX2 analytically ! ! D50 D(11,5,6,12) -1.3445 calculate D2E/DX2 analytically ! ! D51 D(16,5,6,1) 68.55 calculate D2E/DX2 analytically ! ! D52 D(16,5,6,12) -101.7599 calculate D2E/DX2 analytically ! ! D53 D(4,5,16,15) -49.9379 calculate D2E/DX2 analytically ! ! D54 D(4,5,16,17) 61.3834 calculate D2E/DX2 analytically ! ! D55 D(4,5,16,19) -170.7528 calculate D2E/DX2 analytically ! ! D56 D(6,5,16,15) -170.7057 calculate D2E/DX2 analytically ! ! D57 D(6,5,16,17) -59.3843 calculate D2E/DX2 analytically ! ! D58 D(6,5,16,19) 68.4794 calculate D2E/DX2 analytically ! ! D59 D(11,5,16,15) 68.0559 calculate D2E/DX2 analytically ! ! D60 D(11,5,16,17) 179.3773 calculate D2E/DX2 analytically ! ! D61 D(11,5,16,19) -52.759 calculate D2E/DX2 analytically ! ! D62 D(21,15,16,5) -69.063 calculate D2E/DX2 analytically ! ! D63 D(21,15,16,17) 179.262 calculate D2E/DX2 analytically ! ! D64 D(21,15,16,19) 26.185 calculate D2E/DX2 analytically ! ! D65 D(23,15,16,5) 111.1027 calculate D2E/DX2 analytically ! ! D66 D(23,15,16,17) -0.5722 calculate D2E/DX2 analytically ! ! D67 D(23,15,16,19) -153.6493 calculate D2E/DX2 analytically ! ! D68 D(16,15,23,18) 0.9232 calculate D2E/DX2 analytically ! ! D69 D(21,15,23,18) -178.9459 calculate D2E/DX2 analytically ! ! D70 D(5,16,17,2) 0.0199 calculate D2E/DX2 analytically ! ! D71 D(5,16,17,18) -106.1617 calculate D2E/DX2 analytically ! ! D72 D(5,16,17,20) 102.6982 calculate D2E/DX2 analytically ! ! D73 D(15,16,17,2) 106.1881 calculate D2E/DX2 analytically ! ! D74 D(15,16,17,18) 0.0066 calculate D2E/DX2 analytically ! ! D75 D(15,16,17,20) -151.1336 calculate D2E/DX2 analytically ! ! D76 D(19,16,17,2) -102.6652 calculate D2E/DX2 analytically ! ! D77 D(19,16,17,18) 151.1533 calculate D2E/DX2 analytically ! ! D78 D(19,16,17,20) 0.0131 calculate D2E/DX2 analytically ! ! D79 D(2,17,18,22) 69.0429 calculate D2E/DX2 analytically ! ! D80 D(2,17,18,23) -111.1236 calculate D2E/DX2 analytically ! ! D81 D(16,17,18,22) -179.2723 calculate D2E/DX2 analytically ! ! D82 D(16,17,18,23) 0.5611 calculate D2E/DX2 analytically ! ! D83 D(20,17,18,22) -26.201 calculate D2E/DX2 analytically ! ! D84 D(20,17,18,23) 153.6325 calculate D2E/DX2 analytically ! ! D85 D(17,18,23,15) -0.9191 calculate D2E/DX2 analytically ! ! D86 D(22,18,23,15) 178.9494 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.320092 -0.699394 -0.664206 2 6 0 -1.386075 -1.355969 0.136288 3 6 0 -0.985131 -0.761018 1.441929 4 6 0 -0.985459 0.761088 1.441428 5 6 0 -1.387072 1.355037 0.135499 6 6 0 -2.320630 0.697350 -0.664569 7 1 0 -2.926242 -1.256105 -1.393253 8 1 0 -1.226663 -2.441784 0.033605 9 1 0 -1.714265 -1.130484 2.216608 10 1 0 -1.714466 1.130747 2.216144 11 1 0 -1.228373 2.440897 0.032129 12 1 0 -2.927285 1.253231 -1.393830 13 1 0 0.024470 1.146315 1.749810 14 1 0 0.024846 -1.145635 1.750874 15 6 0 1.409653 1.140615 -0.229949 16 6 0 0.279136 0.704842 -1.094043 17 6 0 0.279823 -0.705281 -1.093293 18 6 0 1.410668 -1.139026 -0.228604 19 1 0 -0.077289 1.346151 -1.903615 20 1 0 -0.075795 -1.347789 -1.902273 21 8 0 1.869093 2.219988 0.107045 22 8 0 1.871059 -2.217563 0.109740 23 8 0 2.060955 0.001392 0.284836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394371 0.000000 3 C 2.494338 1.489772 0.000000 4 C 2.889281 2.519090 1.522107 0.000000 5 C 2.393896 2.711007 2.519128 1.489806 0.000000 6 C 1.396744 2.393927 2.889244 2.494388 1.394343 7 H 1.099480 2.172921 3.471495 3.983858 3.394730 8 H 2.172200 1.102247 2.206057 3.506927 3.801574 9 H 2.975223 2.118085 1.126175 2.170278 3.258203 10 H 3.465922 3.258435 2.170280 1.126181 2.118155 11 H 3.396786 3.801567 3.506988 2.206103 1.102253 12 H 2.171124 3.394778 3.983804 3.471539 2.172894 13 H 3.838109 3.294619 2.179910 1.124036 2.154534 14 H 3.395655 2.154490 1.124024 2.179923 3.294892 15 C 4.181532 3.766053 3.485165 2.945183 2.828639 16 C 2.985401 2.921230 3.190340 2.833898 2.170432 17 C 2.635092 2.170364 2.833825 3.189983 2.921195 18 C 3.781744 2.828777 2.945068 3.484374 3.765670 19 H 3.278804 3.629818 4.056723 3.515165 2.423550 20 H 2.643878 2.423351 3.514950 4.056499 3.630045 21 O 5.163999 4.835747 4.337616 3.472382 3.369207 22 O 4.524331 3.369268 3.471897 4.336525 4.835241 23 O 4.537108 3.707629 3.346457 3.345965 3.707229 6 7 8 9 10 6 C 0.000000 7 H 2.171113 0.000000 8 H 3.396818 2.516014 0.000000 9 H 3.465521 3.809956 2.592829 0.000000 10 H 2.975530 4.493686 4.214784 2.261231 0.000000 11 H 2.172180 4.310718 4.882681 4.214594 2.592818 12 H 1.099480 2.509336 4.310780 4.493193 3.810230 13 H 3.395628 4.935298 4.169550 2.902570 1.800447 14 H 3.838257 4.313544 2.489034 1.800457 2.902343 15 C 3.781586 5.088962 4.455693 4.571914 3.967819 16 C 2.635012 3.769521 3.666098 4.278140 3.887568 17 C 2.985554 3.266839 2.560242 3.887497 4.277916 18 C 4.181498 4.492093 2.953209 3.967914 4.571118 19 H 2.643626 3.892138 4.407078 5.078351 4.438374 20 H 3.279296 2.896990 2.503786 4.438128 5.078360 21 O 4.524112 6.109775 5.596536 5.340073 4.298447 22 O 5.163964 5.118348 3.106759 4.298277 5.338924 23 O 4.536961 5.410122 4.103737 4.389211 4.388531 11 12 13 14 15 11 H 0.000000 12 H 2.515991 0.000000 13 H 2.489174 4.313556 0.000000 14 H 4.169875 4.935464 2.291950 0.000000 15 C 2.952728 4.491808 2.416239 3.326904 0.000000 16 C 2.560222 3.266763 2.889161 3.403305 1.488162 17 C 3.666015 3.769832 3.402477 2.889327 2.330067 18 C 4.455150 5.089054 3.325425 2.416378 2.279641 19 H 2.504110 2.896721 3.660301 4.424333 2.248199 20 H 4.407322 3.892918 4.423609 3.660120 3.345949 21 O 3.106237 5.117859 2.693341 4.175026 1.220531 22 O 5.595869 6.109929 4.173175 2.692741 3.406705 23 O 4.103015 5.409950 2.757584 2.758746 1.409619 16 17 18 19 20 16 C 0.000000 17 C 1.410123 0.000000 18 C 2.330063 1.488163 0.000000 19 H 1.092576 2.234396 3.346009 0.000000 20 H 2.234391 1.092579 2.248181 2.693941 0.000000 21 O 2.503247 3.538897 3.406727 2.931680 4.533098 22 O 3.538892 2.503261 1.220524 4.533179 2.931714 23 O 2.360303 2.360309 1.409627 3.342122 3.342071 21 22 23 21 O 0.000000 22 O 4.437552 0.000000 23 O 2.233963 2.233938 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.306762 -0.697640 -0.663821 2 6 0 -1.371027 -1.355338 0.133740 3 6 0 -0.966201 -0.761496 1.438687 4 6 0 -0.965548 0.760610 1.439177 5 6 0 -1.370277 1.355669 0.134715 6 6 0 -2.306400 0.699104 -0.663275 7 1 0 -2.915223 -1.253486 -1.391602 8 1 0 -1.212591 -2.441188 0.029924 9 1 0 -1.693494 -1.130998 2.215078 10 1 0 -1.692238 1.130233 2.216085 11 1 0 -1.211156 2.441493 0.031626 12 1 0 -2.914649 1.255850 -1.390545 13 1 0 0.045452 1.144986 1.745100 14 1 0 0.044352 -1.146963 1.744674 15 6 0 1.425319 1.139686 -0.238368 16 6 0 0.292209 0.705203 -1.099712 17 6 0 0.291989 -0.704920 -1.099880 18 6 0 1.424867 -1.139956 -0.238509 19 1 0 -0.065971 1.347269 -1.907908 20 1 0 -0.066211 -1.346671 -1.908321 21 8 0 1.886357 2.218543 0.098094 22 8 0 1.885468 -2.219009 0.097899 23 8 0 2.077264 -0.000291 0.273928 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200741 0.8808632 0.6754186 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5603127970 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\Regioselectivity\Exo\guess3 frozen\distance2\KK_exo_distance2_frozen2_DER.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=915788. 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(RAM1) = -0.504198386325E-01 A.U. after 2 cycles NFock= 1 Conv=0.92D-09 -V/T= 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.63D-01 Max=4.87D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.14D-02 Max=3.57D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=9.46D-03 Max=1.23D-01 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=3.03D-03 Max=5.10D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=6.10D-04 Max=5.65D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=8.57D-05 Max=1.06D-03 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=1.36D-05 Max=1.49D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 72 RMS=2.10D-06 Max=2.11D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 51 RMS=2.78D-07 Max=1.61D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 8 RMS=4.77D-08 Max=5.29D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 1 RMS=9.43D-09 Max=1.08D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=1.42D-09 Max=8.95D-09 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 101.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55557 -1.45667 -1.44458 -1.36912 -1.23238 Alpha occ. eigenvalues -- -1.19012 -1.18108 -0.97166 -0.89235 -0.86947 Alpha occ. eigenvalues -- -0.83228 -0.81028 -0.67968 -0.66424 -0.65439 Alpha occ. eigenvalues -- -0.64680 -0.63204 -0.59050 -0.58328 -0.57026 Alpha occ. eigenvalues -- -0.55532 -0.54827 -0.54276 -0.52983 -0.52325 Alpha occ. eigenvalues -- -0.48019 -0.46964 -0.45537 -0.45530 -0.44545 Alpha occ. eigenvalues -- -0.43245 -0.42544 -0.36669 -0.34275 Alpha virt. eigenvalues -- -0.04045 -0.02012 0.03385 0.05260 0.06310 Alpha virt. eigenvalues -- 0.06702 0.09315 0.10606 0.11564 0.11890 Alpha virt. eigenvalues -- 0.12346 0.12754 0.13249 0.13832 0.14307 Alpha virt. eigenvalues -- 0.14673 0.14740 0.15450 0.15534 0.15770 Alpha virt. eigenvalues -- 0.15896 0.16387 0.17567 0.18171 0.19091 Alpha virt. eigenvalues -- 0.19532 0.22627 0.22979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.148969 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.080712 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.151514 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.151512 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.080710 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.148957 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 0.859928 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861893 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.897106 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.897097 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.861884 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859926 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 0.892506 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.892499 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.677289 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.205204 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.205187 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.677286 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.829379 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.829382 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.263260 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.263253 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.264546 Mulliken charges: 1 1 C -0.148969 2 C -0.080712 3 C -0.151514 4 C -0.151512 5 C -0.080710 6 C -0.148957 7 H 0.140072 8 H 0.138107 9 H 0.102894 10 H 0.102903 11 H 0.138116 12 H 0.140074 13 H 0.107494 14 H 0.107501 15 C 0.322711 16 C -0.205204 17 C -0.205187 18 C 0.322714 19 H 0.170621 20 H 0.170618 21 O -0.263260 22 O -0.263253 23 O -0.264546 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008898 2 C 0.057395 3 C 0.058881 4 C 0.058884 5 C 0.057406 6 C -0.008883 15 C 0.322711 16 C -0.034583 17 C -0.034569 18 C 0.322714 21 O -0.263260 22 O -0.263253 23 O -0.264546 APT charges: 1 1 C -0.157106 2 C -0.119447 3 C -0.063155 4 C -0.063167 5 C -0.119427 6 C -0.157077 7 H 0.140646 8 H 0.098361 9 H 0.058130 10 H 0.058144 11 H 0.098362 12 H 0.140649 13 H 0.057106 14 H 0.057117 15 C 1.155052 16 C -0.136129 17 C -0.136045 18 C 1.154980 19 H 0.094456 20 H 0.094443 21 O -0.718172 22 O -0.718138 23 O -0.819604 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.016459 2 C -0.021086 3 C 0.052092 4 C 0.052083 5 C -0.021065 6 C -0.016427 15 C 1.155052 16 C -0.041673 17 C -0.041602 18 C 1.154980 21 O -0.718172 22 O -0.718138 23 O -0.819604 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2719 Y= 0.0008 Z= -1.7787 Tot= 5.5639 N-N= 4.705603127970D+02 E-N=-8.432719935373D+02 KE=-4.715052047887D+01 Exact polarizability: 112.807 0.005 122.738 7.070 0.006 70.265 Approx polarizability: 87.611 0.007 117.867 8.109 0.008 51.675 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 --- -812.1799 -1.9024 -1.3362 -0.0047 0.2510 0.8065 Low frequencies --- 1.3531 60.8619 123.8421 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 17.3360948 16.5293629 8.9856717 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 -- -812.1799 60.8618 123.8421 Red. masses -- 7.0434 4.4901 7.1642 Frc consts -- 2.7374 0.0098 0.0647 IR Inten -- 96.8887 0.5531 0.0412 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.09 -0.05 0.04 -0.10 0.07 -0.08 0.15 0.02 2 6 0.32 0.07 -0.16 0.10 0.04 0.12 -0.15 0.06 0.03 3 6 0.00 0.00 0.00 0.10 0.18 0.05 -0.04 0.04 0.00 4 6 0.00 0.00 0.00 -0.10 0.18 -0.05 0.05 0.04 0.00 5 6 0.32 -0.07 -0.16 -0.09 0.04 -0.12 0.15 0.06 -0.03 6 6 -0.05 -0.09 -0.05 -0.04 -0.10 -0.07 0.08 0.15 -0.02 7 1 -0.18 -0.05 0.18 0.07 -0.20 0.13 -0.15 0.21 0.04 8 1 0.04 0.02 -0.05 0.16 0.04 0.22 -0.30 0.04 0.05 9 1 -0.07 -0.03 -0.08 0.19 0.15 0.12 -0.02 0.09 0.05 10 1 -0.07 0.03 -0.08 -0.19 0.15 -0.12 0.02 0.09 -0.05 11 1 0.04 -0.02 -0.05 -0.16 0.04 -0.22 0.30 0.04 -0.05 12 1 -0.18 0.05 0.18 -0.07 -0.20 -0.13 0.15 0.21 -0.04 13 1 -0.02 -0.01 0.08 -0.16 0.33 -0.02 0.05 -0.02 0.06 14 1 -0.02 0.01 0.08 0.16 0.33 0.02 -0.05 -0.02 -0.06 15 6 -0.02 0.00 -0.01 0.00 -0.04 0.09 -0.11 -0.07 0.00 16 6 -0.25 0.13 0.23 0.01 0.03 0.03 -0.01 -0.18 -0.06 17 6 -0.25 -0.13 0.23 -0.01 0.03 -0.03 0.01 -0.18 0.06 18 6 -0.02 0.00 -0.01 0.00 -0.04 -0.09 0.11 -0.07 0.00 19 1 0.28 -0.12 -0.21 0.07 0.07 0.04 0.00 -0.26 -0.13 20 1 0.28 0.12 -0.21 -0.07 0.07 -0.04 0.00 -0.26 0.13 21 8 0.01 0.00 0.00 -0.01 -0.07 0.19 -0.33 -0.01 0.11 22 8 0.01 0.00 0.00 0.01 -0.07 -0.19 0.33 -0.01 -0.11 23 8 -0.01 0.00 -0.03 0.00 -0.08 0.00 0.00 0.00 0.00 4 5 6 A A A Frequencies -- 139.1825 167.4447 218.9262 Red. masses -- 8.3659 14.3979 4.4368 Frc consts -- 0.0955 0.2378 0.1253 IR Inten -- 4.1518 0.3660 0.2172 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 0.06 0.05 0.00 0.03 0.08 0.09 -0.07 2 6 0.17 0.00 -0.02 0.08 0.00 0.00 0.19 0.11 -0.15 3 6 0.24 0.00 -0.04 0.10 0.00 -0.01 0.14 0.04 -0.10 4 6 0.24 0.00 -0.04 0.10 0.00 -0.01 -0.14 0.04 0.10 5 6 0.17 0.00 -0.02 0.08 0.00 0.00 -0.19 0.11 0.15 6 6 0.10 0.00 0.06 0.05 0.00 0.03 -0.08 0.09 0.07 7 1 0.04 0.00 0.10 0.03 0.00 0.05 0.13 0.09 -0.10 8 1 0.18 0.00 -0.04 0.08 0.00 -0.01 0.17 0.10 -0.16 9 1 0.26 0.01 -0.02 0.10 0.00 0.00 0.24 -0.18 -0.11 10 1 0.26 -0.01 -0.02 0.10 0.00 0.00 -0.24 -0.18 0.11 11 1 0.18 0.00 -0.04 0.08 0.00 -0.01 -0.17 0.10 0.16 12 1 0.04 0.00 0.10 0.03 0.00 0.05 -0.13 0.09 0.10 13 1 0.24 0.01 -0.05 0.10 0.00 0.00 -0.22 0.20 0.16 14 1 0.24 -0.01 -0.05 0.10 0.00 0.00 0.22 0.20 -0.16 15 6 -0.11 0.00 -0.03 -0.11 0.00 0.06 -0.04 -0.07 -0.03 16 6 0.03 0.00 -0.20 0.01 0.00 -0.09 -0.01 -0.10 0.00 17 6 0.03 0.00 -0.20 0.01 0.00 -0.09 0.01 -0.10 0.00 18 6 -0.11 0.00 -0.03 -0.11 0.00 0.06 0.04 -0.07 0.03 19 1 0.04 0.01 -0.20 0.05 0.00 -0.10 -0.15 -0.09 0.07 20 1 0.04 -0.01 -0.20 0.05 0.00 -0.10 0.15 -0.09 -0.07 21 8 -0.29 0.01 0.19 0.14 0.00 -0.29 -0.04 -0.05 -0.08 22 8 -0.29 -0.01 0.19 0.14 0.00 -0.29 0.04 -0.05 0.08 23 8 -0.14 0.00 0.00 -0.52 0.00 0.59 0.00 -0.04 0.00 7 8 9 A A A Frequencies -- 234.7531 257.9008 359.4451 Red. masses -- 3.8327 1.9104 3.0031 Frc consts -- 0.1244 0.0749 0.2286 IR Inten -- 3.3486 0.1317 2.8085 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 0.00 -0.08 -0.07 0.02 0.05 -0.08 0.00 0.12 2 6 0.07 0.00 0.10 -0.09 -0.03 0.03 0.10 0.03 -0.04 3 6 -0.13 0.00 0.16 0.13 -0.04 -0.04 -0.14 0.00 0.05 4 6 -0.13 0.00 0.16 -0.13 -0.04 0.04 -0.14 0.00 0.05 5 6 0.07 0.00 0.10 0.09 -0.03 -0.03 0.10 -0.03 -0.04 6 6 0.22 0.00 -0.08 0.07 0.02 -0.05 -0.08 0.00 0.12 7 1 0.39 0.00 -0.22 -0.16 0.03 0.12 -0.20 -0.01 0.24 8 1 0.09 0.00 0.13 -0.15 -0.03 0.02 0.23 0.06 -0.12 9 1 -0.23 -0.01 0.05 0.40 -0.21 0.14 -0.33 -0.01 -0.12 10 1 -0.23 0.01 0.05 -0.41 -0.20 -0.14 -0.33 0.01 -0.12 11 1 0.09 0.00 0.13 0.15 -0.03 -0.02 0.23 -0.06 -0.12 12 1 0.39 0.00 -0.22 0.16 0.03 -0.12 -0.20 0.01 0.24 13 1 -0.15 -0.01 0.26 -0.27 0.11 0.29 -0.20 0.00 0.24 14 1 -0.15 0.01 0.27 0.27 0.11 -0.28 -0.20 0.00 0.24 15 6 -0.04 0.00 -0.04 0.00 0.01 0.01 0.04 0.00 -0.06 16 6 -0.04 0.00 -0.02 -0.01 0.01 0.01 0.09 0.00 -0.13 17 6 -0.04 0.00 -0.02 0.01 0.01 -0.01 0.09 0.00 -0.13 18 6 -0.04 0.00 -0.04 0.00 0.01 -0.01 0.04 0.00 -0.06 19 1 -0.04 0.00 -0.02 0.04 0.01 -0.01 0.08 0.01 -0.12 20 1 -0.04 0.00 -0.02 -0.04 0.01 0.01 0.08 -0.01 -0.12 21 8 -0.06 0.02 -0.07 0.03 0.01 -0.03 0.03 -0.02 0.03 22 8 -0.06 -0.02 -0.07 -0.03 0.01 0.03 0.03 0.02 0.03 23 8 -0.02 0.00 -0.06 0.00 0.01 0.00 -0.02 0.00 0.01 10 11 12 A A A Frequencies -- 390.6144 446.5910 500.7890 Red. masses -- 11.0334 7.0436 2.1240 Frc consts -- 0.9919 0.8277 0.3138 IR Inten -- 19.5846 0.0299 0.0484 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 -0.06 0.04 0.00 -0.06 -0.13 -0.02 0.13 2 6 -0.04 -0.01 0.05 -0.10 -0.01 0.05 0.08 0.03 -0.07 3 6 0.03 0.00 0.02 -0.05 0.07 0.00 -0.02 0.00 -0.02 4 6 0.03 0.00 0.02 0.05 0.07 0.00 0.02 0.00 0.02 5 6 -0.04 0.01 0.05 0.10 -0.01 -0.05 -0.08 0.03 0.07 6 6 0.06 0.00 -0.06 -0.04 0.00 0.06 0.13 -0.02 -0.13 7 1 0.15 0.00 -0.13 0.14 0.04 -0.18 -0.42 -0.06 0.40 8 1 -0.12 -0.03 0.10 -0.02 0.01 0.05 0.10 0.03 -0.08 9 1 0.10 -0.01 0.08 -0.04 0.14 0.04 -0.17 0.01 -0.16 10 1 0.10 0.01 0.08 0.04 0.14 -0.04 0.17 0.01 0.16 11 1 -0.12 0.03 0.10 0.02 0.01 -0.05 -0.10 0.03 0.08 12 1 0.15 0.00 -0.13 -0.14 0.04 0.18 0.42 -0.06 -0.40 13 1 0.06 -0.01 -0.05 0.05 0.03 0.05 0.08 -0.04 -0.11 14 1 0.06 0.01 -0.05 -0.05 0.03 -0.05 -0.08 -0.04 0.11 15 6 -0.13 0.01 -0.12 -0.14 -0.07 0.26 -0.01 -0.02 0.04 16 6 -0.16 0.02 -0.10 -0.21 0.02 0.29 0.00 0.01 0.04 17 6 -0.16 -0.02 -0.10 0.21 0.02 -0.29 0.00 0.01 -0.04 18 6 -0.13 -0.01 -0.12 0.14 -0.07 -0.26 0.01 -0.02 -0.04 19 1 -0.20 -0.02 -0.12 -0.10 0.17 0.34 -0.02 0.07 0.09 20 1 -0.20 0.02 -0.12 0.10 0.17 -0.34 0.02 0.07 -0.09 21 8 0.31 -0.28 0.25 -0.02 0.01 -0.15 -0.02 0.01 -0.03 22 8 0.31 0.28 0.25 0.02 0.01 0.15 0.02 0.01 0.03 23 8 -0.24 0.00 -0.16 0.00 -0.06 0.00 0.00 -0.02 0.00 13 14 15 A A A Frequencies -- 554.9146 581.9221 601.5040 Red. masses -- 6.2306 5.5740 5.5639 Frc consts -- 1.1304 1.1121 1.1861 IR Inten -- 17.4597 0.4699 1.3400 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.02 0.00 0.12 0.18 0.16 -0.14 0.02 -0.16 2 6 0.01 0.00 0.03 0.10 0.07 0.12 -0.03 0.31 0.04 3 6 0.02 -0.05 0.05 0.05 -0.21 0.21 0.05 0.03 0.18 4 6 -0.02 -0.05 -0.05 -0.05 -0.21 -0.21 0.05 -0.03 0.18 5 6 -0.01 0.00 -0.03 -0.10 0.07 -0.12 -0.03 -0.31 0.04 6 6 -0.05 0.02 0.00 -0.12 0.18 -0.16 -0.14 -0.02 -0.16 7 1 0.15 0.00 -0.08 0.19 0.03 0.21 0.03 -0.19 -0.13 8 1 0.01 0.01 -0.02 -0.01 0.07 -0.10 -0.03 0.30 0.06 9 1 0.05 -0.05 0.07 -0.01 -0.14 0.19 0.22 -0.13 0.24 10 1 -0.05 -0.05 -0.07 0.01 -0.14 -0.19 0.22 0.13 0.24 11 1 -0.01 0.01 0.02 0.01 0.07 0.10 -0.03 -0.30 0.06 12 1 -0.15 0.00 0.08 -0.19 0.03 -0.21 0.03 0.19 -0.13 13 1 -0.03 -0.02 -0.04 -0.02 -0.19 -0.32 0.12 0.02 -0.08 14 1 0.03 -0.02 0.04 0.02 -0.19 0.32 0.12 -0.02 -0.08 15 6 0.23 -0.13 0.06 -0.07 0.01 0.03 0.09 0.00 -0.09 16 6 0.19 0.14 0.01 -0.05 -0.01 0.02 0.04 0.01 -0.04 17 6 -0.19 0.14 -0.01 0.06 -0.01 -0.02 0.04 -0.01 -0.04 18 6 -0.23 -0.13 -0.06 0.07 0.01 -0.03 0.09 0.00 -0.09 19 1 0.35 0.34 0.10 -0.04 -0.03 0.00 0.03 0.00 -0.04 20 1 -0.35 0.34 -0.10 0.04 -0.03 0.00 0.03 0.00 -0.04 21 8 -0.18 0.10 -0.10 0.02 -0.02 0.00 -0.02 0.01 0.02 22 8 0.18 0.10 0.10 -0.02 -0.02 0.00 -0.02 -0.01 0.02 23 8 0.00 -0.20 0.00 0.00 0.02 0.00 -0.02 0.00 0.07 16 17 18 A A A Frequencies -- 674.2197 698.1011 734.5303 Red. masses -- 6.7832 12.1757 6.0652 Frc consts -- 1.8167 3.4961 1.9280 IR Inten -- 9.2698 0.8722 4.8164 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 -0.03 -0.01 0.00 0.00 0.01 0.00 -0.01 2 6 0.02 0.13 -0.02 -0.01 0.02 0.00 0.04 0.00 -0.02 3 6 0.06 0.01 0.04 0.00 0.00 0.01 -0.01 0.00 -0.01 4 6 0.06 -0.01 0.04 0.00 0.00 0.01 0.01 0.00 0.01 5 6 0.02 -0.13 -0.02 -0.01 -0.02 0.00 -0.04 0.00 0.02 6 6 -0.05 0.01 -0.03 -0.01 0.00 0.00 -0.01 0.00 0.01 7 1 0.07 -0.06 -0.07 -0.02 -0.01 0.01 0.03 0.00 -0.03 8 1 0.23 0.17 -0.13 -0.01 0.02 -0.01 -0.12 -0.04 0.10 9 1 -0.05 0.02 -0.04 0.01 0.00 0.01 -0.04 0.00 -0.04 10 1 -0.05 -0.02 -0.04 0.01 0.00 0.01 0.04 0.00 0.04 11 1 0.23 -0.17 -0.13 -0.01 -0.02 -0.01 0.12 -0.04 -0.10 12 1 0.07 0.06 -0.07 -0.02 0.01 0.01 -0.03 0.00 0.03 13 1 -0.02 0.09 0.14 0.00 0.00 0.00 0.01 -0.01 0.01 14 1 -0.02 -0.09 0.14 0.00 0.00 0.00 -0.01 -0.01 -0.01 15 6 -0.27 -0.03 0.33 -0.05 0.39 0.04 -0.09 0.06 0.30 16 6 0.05 -0.03 -0.09 0.11 0.03 0.05 0.23 -0.20 -0.07 17 6 0.05 0.03 -0.09 0.11 -0.03 0.05 -0.23 -0.20 0.07 18 6 -0.27 0.03 0.33 -0.05 -0.39 0.04 0.09 0.06 -0.30 19 1 0.29 0.08 -0.12 -0.01 -0.25 -0.13 0.42 -0.22 -0.16 20 1 0.29 -0.08 -0.12 -0.01 0.25 -0.13 -0.42 -0.22 0.16 21 8 0.05 -0.05 -0.08 0.13 0.37 0.07 0.09 0.11 -0.02 22 8 0.05 0.05 -0.08 0.13 -0.38 0.07 -0.09 0.11 0.02 23 8 0.13 0.00 -0.16 -0.31 0.00 -0.27 0.00 0.03 0.00 19 20 21 A A A Frequencies -- 771.5625 802.3139 819.8084 Red. masses -- 5.8261 1.1456 1.2139 Frc consts -- 2.0435 0.4345 0.4807 IR Inten -- 7.5759 72.1018 0.3745 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 -0.02 -0.04 -0.01 0.05 -0.01 -0.01 -0.01 2 6 -0.02 0.03 0.00 0.01 0.01 -0.01 -0.01 0.03 0.00 3 6 -0.02 -0.01 0.00 -0.01 -0.01 -0.02 0.08 0.00 -0.02 4 6 0.02 -0.01 0.00 -0.01 0.01 -0.02 0.08 0.00 -0.02 5 6 0.02 0.03 0.00 0.01 -0.01 -0.01 -0.01 -0.03 0.00 6 6 0.04 -0.03 0.02 -0.04 0.01 0.05 -0.01 0.01 -0.01 7 1 0.01 -0.01 -0.07 0.33 0.06 -0.32 0.05 -0.03 -0.04 8 1 0.19 0.06 -0.10 0.40 0.09 -0.26 -0.03 0.03 0.01 9 1 0.05 -0.02 0.06 0.06 -0.03 0.03 -0.32 0.26 -0.24 10 1 -0.05 -0.02 -0.06 0.06 0.03 0.03 -0.32 -0.26 -0.24 11 1 -0.19 0.06 0.10 0.40 -0.09 -0.26 -0.03 -0.03 0.01 12 1 -0.01 -0.01 0.07 0.33 -0.06 -0.32 0.05 0.03 -0.04 13 1 -0.01 -0.03 0.10 0.03 -0.04 -0.08 -0.15 0.27 0.31 14 1 0.01 -0.03 -0.10 0.03 0.04 -0.08 -0.15 -0.27 0.31 15 6 -0.25 -0.05 0.08 0.01 0.00 -0.01 0.01 0.00 -0.01 16 6 0.02 0.24 -0.23 -0.02 -0.01 0.03 -0.01 -0.01 0.02 17 6 -0.02 0.24 0.23 -0.02 0.01 0.03 -0.01 0.01 0.02 18 6 0.25 -0.05 -0.08 0.01 0.00 -0.01 0.01 0.00 -0.01 19 1 0.24 0.22 -0.34 -0.14 0.00 0.09 -0.22 0.04 0.16 20 1 -0.24 0.22 0.34 -0.14 0.00 0.09 -0.22 -0.04 0.16 21 8 -0.03 -0.13 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.03 -0.13 0.08 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 -0.02 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 22 23 24 A A A Frequencies -- 877.5845 891.9221 971.0781 Red. masses -- 1.5091 1.1532 1.4858 Frc consts -- 0.6848 0.5405 0.8255 IR Inten -- 1.2854 13.6261 1.0213 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.04 0.02 -0.05 0.01 0.04 0.00 -0.03 -0.09 2 6 0.03 -0.08 -0.01 -0.01 -0.02 0.01 0.01 0.05 -0.01 3 6 0.03 0.02 -0.06 0.02 -0.01 0.00 -0.02 -0.02 0.07 4 6 -0.03 0.02 0.06 0.02 0.01 0.00 0.02 -0.02 -0.07 5 6 -0.03 -0.08 0.01 -0.01 0.02 0.01 -0.01 0.05 0.01 6 6 -0.08 0.04 -0.02 -0.05 -0.01 0.04 0.00 -0.03 0.09 7 1 -0.05 0.01 0.15 0.29 0.06 -0.28 -0.25 -0.03 0.13 8 1 -0.51 -0.18 0.28 -0.24 -0.06 0.09 -0.18 0.01 0.15 9 1 -0.14 0.03 -0.19 -0.06 0.09 -0.02 0.11 0.00 0.18 10 1 0.14 0.03 0.19 -0.06 -0.09 -0.02 -0.11 0.00 -0.18 11 1 0.51 -0.18 -0.28 -0.24 0.06 0.09 0.18 0.01 -0.15 12 1 0.05 0.01 -0.15 0.29 -0.06 -0.28 0.25 -0.03 -0.13 13 1 0.03 0.03 -0.11 -0.04 0.08 0.07 -0.02 -0.02 0.05 14 1 -0.03 0.03 0.11 -0.04 -0.08 0.07 0.02 -0.02 -0.05 15 6 -0.02 0.00 0.00 0.02 0.00 -0.01 -0.02 0.00 0.01 16 6 0.00 0.04 -0.02 0.00 0.02 -0.01 0.06 -0.01 -0.02 17 6 0.00 0.04 0.02 0.00 -0.02 -0.01 -0.06 -0.01 0.02 18 6 0.02 0.00 0.00 0.02 0.00 -0.01 0.02 0.00 0.00 19 1 -0.02 0.07 0.02 0.38 -0.09 -0.28 -0.41 0.16 0.32 20 1 0.02 0.07 -0.02 0.38 0.09 -0.28 0.41 0.16 -0.32 21 8 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 22 8 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 23 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 976.7586 984.8325 996.8557 Red. masses -- 1.3221 1.4600 2.0536 Frc consts -- 0.7432 0.8343 1.2023 IR Inten -- 0.0544 2.7307 0.1075 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.05 0.10 0.01 -0.09 -0.07 -0.07 -0.07 2 6 -0.07 -0.04 0.03 -0.01 -0.01 0.01 0.02 0.14 -0.01 3 6 0.03 -0.03 0.03 -0.01 0.00 0.00 0.06 -0.05 0.03 4 6 0.03 0.03 0.03 0.01 0.00 0.00 -0.06 -0.05 -0.03 5 6 -0.07 0.04 0.03 0.01 -0.01 -0.01 -0.02 0.14 0.01 6 6 0.02 0.00 -0.05 -0.10 0.01 0.09 0.07 -0.07 0.07 7 1 -0.20 0.00 0.14 -0.41 -0.04 0.39 0.02 -0.11 -0.11 8 1 0.37 0.05 -0.28 0.15 0.03 -0.07 -0.34 0.05 0.28 9 1 -0.03 0.15 0.06 0.03 -0.01 0.04 -0.08 -0.14 -0.13 10 1 -0.03 -0.15 0.06 -0.03 -0.01 -0.04 0.08 -0.14 0.13 11 1 0.37 -0.05 -0.28 -0.15 0.03 0.07 0.34 0.05 -0.28 12 1 -0.20 0.00 0.13 0.41 -0.04 -0.39 -0.02 -0.11 0.11 13 1 -0.04 0.17 0.05 0.00 0.00 0.04 0.02 -0.11 -0.18 14 1 -0.04 -0.17 0.05 0.00 0.00 -0.04 -0.02 -0.11 0.18 15 6 0.01 0.00 -0.02 0.02 0.00 0.00 0.01 0.00 -0.01 16 6 -0.01 0.00 0.03 -0.04 0.00 0.01 -0.05 0.01 0.04 17 6 -0.01 0.00 0.03 0.04 0.00 -0.01 0.05 0.01 -0.04 18 6 0.01 0.00 -0.02 -0.02 0.00 0.00 -0.01 0.00 0.01 19 1 0.26 -0.17 -0.23 0.24 -0.13 -0.22 0.29 -0.11 -0.22 20 1 0.26 0.17 -0.23 -0.24 -0.13 0.22 -0.29 -0.11 0.22 21 8 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 22 8 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 23 8 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1059.1585 1063.8112 1069.0347 Red. masses -- 1.6382 2.0734 2.1176 Frc consts -- 1.0827 1.3825 1.4259 IR Inten -- 0.0574 1.9134 19.0123 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.05 0.01 -0.02 0.02 0.00 0.00 0.02 2 6 0.06 0.03 -0.03 -0.01 0.06 0.07 0.01 0.02 0.00 3 6 -0.13 0.00 -0.02 -0.03 0.14 -0.12 -0.03 0.00 -0.02 4 6 0.13 0.00 0.02 -0.03 -0.14 -0.12 0.03 0.00 0.02 5 6 -0.06 0.03 0.03 -0.01 -0.06 0.07 -0.01 0.02 0.00 6 6 -0.02 0.00 -0.05 0.01 0.02 0.02 0.00 0.00 -0.02 7 1 0.13 -0.15 0.07 0.06 -0.16 0.09 0.08 -0.08 0.02 8 1 -0.17 -0.03 0.17 0.30 0.08 0.41 -0.06 0.00 0.06 9 1 0.21 -0.05 0.24 -0.04 0.18 -0.08 0.03 -0.03 0.02 10 1 -0.21 -0.04 -0.24 -0.04 -0.18 -0.08 -0.03 -0.04 -0.02 11 1 0.17 -0.03 -0.17 0.30 -0.08 0.41 0.06 0.00 -0.06 12 1 -0.13 -0.15 -0.07 0.06 0.16 0.09 -0.08 -0.08 -0.02 13 1 0.01 -0.11 0.45 -0.01 -0.18 -0.08 0.01 -0.07 0.13 14 1 -0.01 -0.11 -0.45 -0.01 0.18 -0.08 -0.01 -0.07 -0.13 15 6 0.00 0.00 -0.02 0.00 -0.01 -0.01 0.03 0.03 0.05 16 6 0.00 0.00 0.04 0.01 -0.01 0.03 -0.08 0.03 -0.08 17 6 0.00 0.00 -0.04 0.01 0.01 0.03 0.08 0.03 0.08 18 6 0.00 0.00 0.02 0.00 0.01 -0.01 -0.03 0.03 -0.05 19 1 0.22 0.03 -0.04 0.12 -0.17 -0.15 -0.46 -0.38 -0.23 20 1 -0.22 0.03 0.04 0.12 0.17 -0.15 0.46 -0.38 0.23 21 8 0.00 -0.01 0.00 -0.01 -0.02 0.00 0.01 0.07 0.00 22 8 0.00 -0.01 0.00 -0.01 0.02 0.00 -0.01 0.07 0.00 23 8 0.00 0.03 0.00 -0.01 0.00 -0.01 0.00 -0.18 0.00 31 32 33 A A A Frequencies -- 1095.9851 1099.6476 1101.8218 Red. masses -- 1.1706 5.1939 1.6997 Frc consts -- 0.8285 3.7004 1.2158 IR Inten -- 3.2341 2.8368 9.3883 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.02 0.05 0.00 0.01 2 6 -0.01 -0.01 0.02 0.01 0.02 -0.02 -0.06 0.08 0.08 3 6 0.00 0.02 -0.01 0.00 -0.02 0.01 0.02 -0.01 -0.10 4 6 0.00 -0.02 -0.01 0.00 0.02 0.01 -0.02 -0.01 0.10 5 6 -0.01 0.01 0.02 0.01 -0.02 -0.02 0.06 0.08 -0.08 6 6 0.00 0.00 -0.01 0.00 0.00 0.02 -0.05 0.00 -0.01 7 1 -0.01 0.00 0.01 0.02 0.03 -0.02 0.15 -0.36 0.20 8 1 0.13 0.01 0.04 -0.16 0.00 -0.09 0.15 0.11 0.02 9 1 0.01 0.11 0.04 0.00 -0.10 -0.04 -0.12 -0.17 -0.27 10 1 0.01 -0.11 0.04 0.00 0.10 -0.04 0.12 -0.17 0.27 11 1 0.13 -0.01 0.04 -0.16 0.00 -0.09 -0.15 0.11 -0.02 12 1 -0.01 0.00 0.01 0.01 -0.03 -0.02 -0.15 -0.36 -0.20 13 1 -0.02 0.03 -0.03 0.01 0.00 0.01 0.07 -0.26 0.12 14 1 -0.02 -0.03 -0.03 0.01 0.00 0.01 -0.07 -0.26 -0.12 15 6 0.03 0.00 0.00 -0.01 -0.07 -0.04 0.00 -0.01 0.00 16 6 -0.05 0.03 -0.03 0.23 -0.01 0.20 0.04 -0.02 -0.01 17 6 -0.05 -0.03 -0.03 0.23 0.01 0.20 -0.04 -0.02 0.01 18 6 0.03 0.00 0.00 -0.01 0.07 -0.04 0.00 -0.01 0.00 19 1 0.32 0.56 0.22 0.36 0.22 0.33 -0.11 0.09 0.14 20 1 0.32 -0.56 0.22 0.36 -0.22 0.33 0.11 0.09 -0.14 21 8 0.01 0.03 0.01 -0.07 -0.13 -0.04 0.00 -0.01 0.00 22 8 0.01 -0.03 0.01 -0.07 0.13 -0.04 0.00 -0.01 0.00 23 8 -0.02 0.00 -0.01 -0.24 0.00 -0.17 0.00 0.03 0.00 34 35 36 A A A Frequencies -- 1160.6271 1167.5195 1182.3498 Red. masses -- 1.1603 1.1564 1.2248 Frc consts -- 0.9209 0.9287 1.0088 IR Inten -- 1.3475 3.2264 0.6731 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 0.03 0.00 -0.01 0.00 -0.04 -0.02 -0.03 2 6 0.03 0.03 -0.01 0.01 0.00 -0.01 0.02 -0.04 -0.04 3 6 -0.05 0.00 -0.02 0.08 0.00 -0.02 0.01 0.02 0.05 4 6 -0.05 0.00 -0.02 -0.08 0.00 0.02 0.01 -0.02 0.05 5 6 0.03 -0.03 -0.01 -0.01 0.00 0.01 0.02 0.04 -0.04 6 6 0.03 -0.03 0.03 0.00 -0.01 0.00 -0.04 0.02 -0.03 7 1 0.03 0.01 0.04 0.01 -0.03 0.01 -0.21 0.41 -0.22 8 1 -0.12 0.02 -0.08 -0.06 0.00 -0.12 0.20 -0.06 0.38 9 1 0.09 0.39 0.29 0.02 0.51 0.17 0.05 0.10 0.12 10 1 0.09 -0.38 0.29 -0.01 0.51 -0.17 0.05 -0.10 0.12 11 1 -0.12 -0.02 -0.08 0.06 0.00 0.12 0.20 0.05 0.38 12 1 0.03 -0.01 0.04 -0.01 -0.03 -0.01 -0.21 -0.41 -0.22 13 1 -0.09 0.35 -0.30 0.07 -0.41 0.08 -0.02 0.08 0.01 14 1 -0.09 -0.35 -0.30 -0.07 -0.41 -0.08 -0.02 -0.08 0.01 15 6 -0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 16 6 0.02 0.01 0.00 0.00 0.00 0.00 0.02 0.01 0.00 17 6 0.02 -0.01 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 18 6 -0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 19 1 -0.09 -0.03 0.01 0.02 0.00 -0.01 -0.08 -0.03 0.02 20 1 -0.09 0.03 0.01 -0.02 0.00 0.01 -0.08 0.03 0.02 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 23 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 37 38 39 A A A Frequencies -- 1198.7227 1203.0917 1208.2998 Red. masses -- 1.4741 1.5013 2.0337 Frc consts -- 1.2480 1.2803 1.7494 IR Inten -- 91.5332 0.8581 163.2348 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.01 0.07 0.05 0.04 0.00 -0.01 -0.01 2 6 0.01 -0.01 0.02 -0.03 0.09 0.02 -0.02 0.01 -0.01 3 6 0.01 -0.01 -0.01 0.00 0.04 -0.03 -0.01 0.01 0.01 4 6 -0.01 -0.01 0.01 0.00 -0.04 -0.03 0.01 0.01 -0.01 5 6 -0.01 -0.01 -0.02 -0.03 -0.09 0.02 0.02 0.01 0.01 6 6 0.00 0.02 -0.01 0.07 -0.05 0.04 0.00 -0.01 0.01 7 1 -0.11 0.27 -0.09 -0.21 0.55 -0.10 0.10 -0.26 0.09 8 1 0.31 -0.01 0.47 -0.11 0.10 -0.21 -0.25 0.01 -0.42 9 1 -0.01 -0.04 -0.04 -0.07 -0.10 -0.15 -0.01 -0.02 -0.01 10 1 0.01 -0.04 0.04 -0.07 0.10 -0.15 0.01 -0.02 0.01 11 1 -0.31 -0.01 -0.47 -0.11 -0.10 -0.22 0.25 0.01 0.42 12 1 0.11 0.27 0.09 -0.21 -0.55 -0.10 -0.10 -0.25 -0.09 13 1 0.03 -0.18 0.06 0.01 -0.06 -0.04 -0.04 0.19 -0.07 14 1 -0.03 -0.18 -0.06 0.01 0.06 -0.04 0.04 0.19 0.07 15 6 -0.05 0.07 -0.05 0.00 0.00 0.00 -0.08 0.10 -0.07 16 6 0.01 -0.02 0.02 -0.02 -0.01 0.00 0.01 -0.03 0.02 17 6 -0.01 -0.02 -0.02 -0.02 0.01 0.00 -0.01 -0.03 -0.02 18 6 0.05 0.07 0.05 0.00 0.00 0.00 0.08 0.10 0.07 19 1 0.11 0.12 0.08 0.07 0.01 -0.03 0.21 0.21 0.11 20 1 -0.11 0.12 -0.08 0.07 -0.01 -0.03 -0.21 0.21 -0.11 21 8 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.03 0.00 22 8 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 0.03 0.00 23 8 0.00 -0.12 0.00 0.00 0.00 0.01 0.00 -0.18 0.00 40 41 42 A A A Frequencies -- 1242.7547 1304.0437 1335.8893 Red. masses -- 1.1073 2.6357 1.3208 Frc consts -- 1.0076 2.6408 1.3888 IR Inten -- 3.1994 0.0552 0.0014 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.02 0.00 -0.01 0.00 0.03 -0.06 0.02 2 6 -0.01 0.02 0.00 0.01 0.01 0.00 0.04 0.02 0.07 3 6 0.00 -0.05 0.00 0.00 0.01 0.00 -0.01 0.05 0.01 4 6 0.00 0.05 0.00 0.00 0.01 0.00 0.01 0.05 -0.01 5 6 -0.01 -0.02 0.00 -0.01 0.01 0.00 -0.04 0.02 -0.07 6 6 0.02 0.01 0.02 0.00 -0.01 0.00 -0.03 -0.06 -0.02 7 1 0.03 -0.04 0.04 -0.03 0.07 -0.02 -0.18 0.39 -0.14 8 1 0.12 0.01 0.23 -0.03 0.00 0.00 -0.20 0.02 -0.31 9 1 -0.07 -0.36 -0.22 0.02 -0.03 0.00 -0.02 -0.22 -0.12 10 1 -0.07 0.36 -0.22 -0.02 -0.03 0.00 0.02 -0.22 0.12 11 1 0.12 -0.01 0.23 0.03 0.00 0.00 0.20 0.02 0.31 12 1 0.03 0.04 0.04 0.03 0.07 0.02 0.18 0.39 0.14 13 1 -0.06 0.40 -0.28 0.01 -0.05 0.02 0.05 -0.23 0.16 14 1 -0.06 -0.40 -0.28 -0.01 -0.05 -0.02 -0.05 -0.23 -0.16 15 6 0.00 0.00 0.00 0.07 -0.03 0.05 0.00 0.00 0.00 16 6 -0.01 -0.01 0.00 -0.17 -0.09 -0.16 0.01 0.00 0.01 17 6 -0.01 0.01 0.00 0.17 -0.09 0.16 -0.01 0.00 -0.01 18 6 0.00 0.00 0.00 -0.07 -0.03 -0.05 0.00 0.00 0.00 19 1 0.05 0.00 -0.02 0.21 0.57 0.21 -0.02 -0.03 0.00 20 1 0.05 0.00 -0.02 -0.21 0.57 -0.21 0.02 -0.03 0.00 21 8 0.00 0.00 0.00 0.02 0.05 0.02 0.00 0.00 0.00 22 8 0.00 0.00 0.00 -0.02 0.05 -0.02 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1391.5929 1401.5571 1409.3611 Red. masses -- 8.1486 1.1166 3.5013 Frc consts -- 9.2973 1.2924 4.0976 IR Inten -- 220.3847 5.3843 1.5358 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.01 -0.01 0.00 -0.02 -0.03 -0.01 2 6 -0.01 0.00 -0.01 0.00 0.02 0.02 0.01 -0.09 -0.04 3 6 0.00 0.02 -0.01 0.01 -0.06 0.03 0.03 0.29 0.12 4 6 0.00 -0.02 -0.01 -0.01 -0.06 -0.03 0.03 -0.29 0.12 5 6 -0.01 0.00 -0.01 0.00 0.02 -0.02 0.01 0.09 -0.04 6 6 0.01 0.00 0.00 -0.01 -0.01 0.00 -0.02 0.03 -0.01 7 1 0.00 0.00 0.02 -0.03 0.06 -0.02 0.04 -0.11 -0.01 8 1 -0.01 0.01 -0.02 0.00 0.02 0.01 -0.14 -0.07 -0.35 9 1 0.10 -0.08 0.05 -0.35 0.25 -0.19 -0.07 -0.19 -0.19 10 1 0.10 0.08 0.05 0.35 0.25 0.19 -0.07 0.19 -0.19 11 1 -0.01 -0.01 -0.02 0.00 0.02 -0.01 -0.14 0.07 -0.35 12 1 0.00 0.00 0.02 0.03 0.06 0.02 0.04 0.11 -0.01 13 1 -0.06 0.04 0.13 -0.23 0.24 0.39 -0.05 0.27 -0.27 14 1 -0.06 -0.04 0.13 0.23 0.24 -0.39 -0.05 -0.27 -0.27 15 6 0.33 -0.22 0.26 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.11 -0.02 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.11 0.02 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.33 0.22 0.26 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.23 -0.25 -0.20 0.00 0.01 0.00 -0.01 0.01 0.02 20 1 -0.23 0.25 -0.20 0.00 0.01 0.00 -0.01 -0.01 0.02 21 8 -0.02 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 8 -0.02 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 -0.26 0.00 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1415.2097 1442.3660 1470.7233 Red. masses -- 1.1212 2.2870 6.0528 Frc consts -- 1.3230 2.8033 7.7138 IR Inten -- 3.2355 2.8729 95.6868 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 0.03 -0.05 0.02 -0.07 0.15 -0.06 2 6 0.00 0.01 0.00 0.02 0.08 0.08 0.02 -0.06 0.18 3 6 -0.01 0.04 -0.05 -0.05 -0.10 -0.17 0.00 0.01 -0.06 4 6 -0.01 -0.04 -0.05 0.05 -0.10 0.17 0.00 -0.01 -0.06 5 6 0.00 -0.01 0.00 -0.02 0.07 -0.08 0.02 0.06 0.18 6 6 0.01 -0.01 0.01 -0.03 -0.05 -0.02 -0.07 -0.15 -0.06 7 1 0.01 0.00 0.01 -0.11 0.23 -0.07 0.01 0.06 -0.06 8 1 0.00 0.01 -0.01 -0.05 0.07 -0.02 0.13 -0.01 -0.11 9 1 0.35 -0.25 0.19 0.15 0.28 0.23 -0.04 -0.19 -0.17 10 1 0.35 0.25 0.19 -0.15 0.28 -0.23 -0.04 0.19 -0.17 11 1 0.00 -0.01 -0.01 0.05 0.07 0.03 0.13 0.01 -0.11 12 1 0.01 0.00 0.01 0.11 0.23 0.07 0.01 -0.06 -0.06 13 1 -0.23 0.24 0.40 0.02 0.33 -0.32 -0.02 0.11 -0.08 14 1 -0.23 -0.24 0.40 -0.02 0.33 0.32 -0.02 -0.11 -0.08 15 6 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 -0.03 0.03 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.10 0.38 -0.03 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.10 -0.38 -0.03 18 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.03 0.03 19 1 0.02 0.01 0.01 -0.02 0.00 0.01 -0.37 0.07 -0.07 20 1 0.02 -0.01 0.01 0.02 0.00 -0.01 -0.37 -0.07 -0.07 21 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 23 8 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 49 50 51 A A A Frequencies -- 1544.1402 1665.7487 1691.8142 Red. masses -- 4.5781 9.5871 8.3910 Frc consts -- 6.4314 15.6732 14.1503 IR Inten -- 1.9061 14.3544 17.1355 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.23 0.08 -0.14 0.44 -0.12 0.25 -0.19 0.23 2 6 -0.17 0.01 -0.22 0.11 -0.13 0.17 -0.26 0.13 -0.31 3 6 0.03 0.03 0.08 0.00 0.02 -0.03 0.03 0.01 0.08 4 6 0.03 -0.03 0.08 0.00 -0.02 -0.03 -0.03 0.01 -0.08 5 6 -0.17 -0.01 -0.22 0.11 0.12 0.16 0.26 0.13 0.31 6 6 0.09 -0.23 0.08 -0.14 -0.44 -0.12 -0.25 -0.19 -0.23 7 1 0.26 -0.15 0.23 0.08 0.02 0.00 -0.02 0.31 0.03 8 1 0.25 0.05 0.29 0.10 -0.10 0.08 0.04 0.15 0.13 9 1 0.00 0.08 0.05 -0.04 -0.08 -0.08 0.03 0.01 0.04 10 1 0.00 -0.08 0.05 -0.04 0.08 -0.08 -0.03 0.01 -0.04 11 1 0.25 -0.05 0.29 0.10 0.10 0.08 -0.04 0.15 -0.13 12 1 0.26 0.15 0.23 0.08 -0.02 0.00 0.02 0.31 -0.03 13 1 0.03 -0.12 0.13 0.01 0.08 -0.11 0.01 0.05 -0.15 14 1 0.03 0.12 0.13 0.01 -0.08 -0.11 -0.01 0.05 0.15 15 6 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 16 6 0.01 0.07 0.00 0.01 -0.33 -0.03 0.01 -0.01 -0.01 17 6 0.01 -0.07 0.00 0.01 0.33 -0.03 -0.01 0.00 0.01 18 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 19 1 -0.07 0.02 -0.01 0.09 -0.05 0.18 0.01 0.00 0.00 20 1 -0.07 -0.02 -0.01 0.09 0.05 0.18 -0.01 0.00 0.00 21 8 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2098.6964 2176.0727 2980.6460 Red. masses -- 13.1565 12.8709 1.0869 Frc consts -- 34.1422 35.9092 5.6895 IR Inten -- 632.3762 202.3360 0.0431 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 -0.02 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 9 1 0.00 0.00 0.01 0.00 -0.01 0.00 -0.34 -0.18 0.38 10 1 0.00 0.00 -0.01 0.00 0.01 0.00 0.34 -0.18 -0.38 11 1 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 0.00 -0.01 -0.01 0.01 0.00 0.40 0.16 0.14 14 1 0.01 0.00 0.01 -0.01 -0.01 0.00 -0.40 0.16 -0.14 15 6 0.26 0.49 0.19 0.23 0.53 0.17 0.00 0.00 0.00 16 6 -0.03 -0.04 -0.03 -0.05 0.01 -0.04 0.00 0.00 0.00 17 6 0.03 -0.04 0.03 -0.05 -0.01 -0.04 0.00 0.00 0.00 18 6 -0.26 0.49 -0.19 0.23 -0.53 0.17 0.00 0.00 0.00 19 1 0.00 0.02 0.03 -0.02 0.07 -0.04 0.00 0.00 0.00 20 1 0.00 0.02 -0.03 -0.02 -0.07 -0.04 0.00 0.00 0.00 21 8 -0.15 -0.34 -0.11 -0.14 -0.31 -0.10 0.00 0.00 0.00 22 8 0.15 -0.34 0.11 -0.14 0.31 -0.10 0.00 0.00 0.00 23 8 0.00 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3003.3193 3071.8588 3073.0987 Red. masses -- 1.0939 1.0479 1.0517 Frc consts -- 5.8135 5.8259 5.8517 IR Inten -- 17.0962 11.7060 4.7110 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 0.06 0.00 -0.02 -0.02 0.02 -0.03 0.01 -0.03 0.03 4 6 0.06 0.00 -0.02 -0.02 -0.02 -0.03 -0.01 -0.03 -0.03 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 9 1 -0.34 -0.19 0.39 -0.29 -0.13 0.29 0.31 0.14 -0.31 10 1 -0.34 0.19 0.39 -0.31 0.14 0.30 -0.30 0.14 0.30 11 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.38 -0.16 -0.13 0.51 0.18 0.14 0.48 0.17 0.13 14 1 -0.38 0.16 -0.14 0.49 -0.18 0.13 -0.51 0.18 -0.14 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3165.1994 3166.3685 3186.7168 Red. masses -- 1.0789 1.0780 1.0773 Frc consts -- 6.3684 6.3681 6.4460 IR Inten -- 57.7162 4.6760 32.4916 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.01 0.00 0.01 -0.03 -0.03 -0.04 2 6 0.01 -0.05 0.00 0.01 -0.06 0.00 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 -0.06 0.00 0.01 0.05 0.00 0.00 -0.01 0.00 6 6 0.00 0.00 -0.01 0.01 0.00 0.01 0.03 -0.03 0.04 7 1 -0.06 -0.05 -0.07 -0.08 -0.08 -0.10 0.39 0.35 0.46 8 1 -0.10 0.67 0.07 -0.10 0.69 0.07 -0.02 0.11 0.01 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.11 0.70 -0.07 -0.10 -0.67 0.07 0.02 0.11 -0.01 12 1 0.06 -0.06 0.07 -0.08 0.07 -0.09 -0.39 0.35 -0.46 13 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 14 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.01 -0.01 0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 20 1 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3196.9162 3224.5105 3230.6058 Red. masses -- 1.0863 1.0806 1.0871 Frc consts -- 6.5413 6.6197 6.6847 IR Inten -- 59.2510 46.3249 82.8234 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.38 0.35 0.45 0.00 0.00 0.00 0.01 0.01 0.01 8 1 -0.02 0.14 0.01 0.00 -0.02 0.00 0.00 0.02 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.02 -0.14 0.01 0.00 -0.01 0.00 0.00 -0.02 0.00 12 1 0.38 -0.35 0.45 0.00 0.00 0.00 0.01 -0.01 0.01 13 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 -0.02 0.04 -0.04 -0.02 0.04 -0.04 17 6 0.00 0.00 0.00 0.02 0.04 0.04 -0.02 -0.04 -0.04 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.01 0.02 -0.02 0.24 -0.41 0.52 0.23 -0.41 0.52 20 1 -0.01 -0.02 -0.02 -0.24 -0.42 -0.52 0.23 0.41 0.52 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1479.206182048.832452672.03364 X 1.00000 0.00001 0.00255 Y -0.00001 1.00000 -0.00001 Z -0.00255 0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05855 0.04227 0.03241 Rotational constants (GHZ): 1.22007 0.88086 0.67542 1 imaginary frequencies ignored. Zero-point vibrational energy 486506.5 (Joules/Mol) 116.27785 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 87.57 178.18 200.25 240.92 314.99 (Kelvin) 337.76 371.06 517.16 562.01 642.54 720.52 798.40 837.26 865.43 970.05 1004.41 1056.82 1110.10 1154.35 1179.52 1262.65 1283.28 1397.16 1405.34 1416.95 1434.25 1523.89 1530.59 1538.10 1576.88 1582.15 1585.27 1669.88 1679.80 1701.14 1724.69 1730.98 1738.47 1788.04 1876.23 1922.04 2002.19 2016.53 2027.75 2036.17 2075.24 2116.04 2221.67 2396.64 2434.14 3019.55 3130.88 4288.48 4321.10 4419.71 4421.50 4554.01 4555.69 4584.97 4599.64 4639.35 4648.12 Zero-point correction= 0.185301 (Hartree/Particle) Thermal correction to Energy= 0.195301 Thermal correction to Enthalpy= 0.196246 Thermal correction to Gibbs Free Energy= 0.149537 Sum of electronic and zero-point Energies= 0.134881 Sum of electronic and thermal Energies= 0.144882 Sum of electronic and thermal Enthalpies= 0.145826 Sum of electronic and thermal Free Energies= 0.099117 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.553 39.241 98.306 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.472 Vibrational 120.776 33.280 26.397 Vibration 1 0.597 1.973 4.429 Vibration 2 0.610 1.929 3.040 Vibration 3 0.615 1.914 2.815 Vibration 4 0.624 1.883 2.464 Vibration 5 0.647 1.812 1.968 Vibration 6 0.655 1.788 1.842 Vibration 7 0.667 1.749 1.676 Vibration 8 0.734 1.556 1.125 Vibration 9 0.758 1.490 0.998 Vibration 10 0.806 1.368 0.806 Vibration 11 0.856 1.248 0.656 Vibration 12 0.910 1.129 0.534 Vibration 13 0.939 1.070 0.482 Vibration 14 0.960 1.029 0.447 Q Log10(Q) Ln(Q) Total Bot 0.165152D-68 -68.782115 -158.376673 Total V=0 0.281863D+17 16.450038 37.877612 Vib (Bot) 0.173594D-82 -82.760466 -190.563014 Vib (Bot) 1 0.339263D+01 0.530537 1.221607 Vib (Bot) 2 0.164866D+01 0.217130 0.499960 Vib (Bot) 3 0.146125D+01 0.164724 0.379292 Vib (Bot) 4 0.120453D+01 0.080819 0.186093 Vib (Bot) 5 0.903924D+00 -0.043868 -0.101010 Vib (Bot) 6 0.837242D+00 -0.077149 -0.177642 Vib (Bot) 7 0.753901D+00 -0.122686 -0.282494 Vib (Bot) 8 0.510115D+00 -0.292332 -0.673119 Vib (Bot) 9 0.459410D+00 -0.337799 -0.777812 Vib (Bot) 10 0.385052D+00 -0.414480 -0.954377 Vib (Bot) 11 0.327959D+00 -0.484181 -1.114868 Vib (Bot) 12 0.281469D+00 -0.550569 -1.267733 Vib (Bot) 13 0.261356D+00 -0.582768 -1.341873 Vib (Bot) 14 0.247860D+00 -0.605794 -1.394892 Vib (V=0) 0.296270D+03 2.471687 5.691270 Vib (V=0) 1 0.392928D+01 0.594313 1.368456 Vib (V=0) 2 0.222281D+01 0.346902 0.798771 Vib (V=0) 3 0.204443D+01 0.310571 0.715117 Vib (V=0) 4 0.180419D+01 0.256281 0.590110 Vib (V=0) 5 0.153299D+01 0.185541 0.427223 Vib (V=0) 6 0.147518D+01 0.168845 0.388780 Vib (V=0) 7 0.140464D+01 0.147564 0.339778 Vib (V=0) 8 0.121429D+01 0.084324 0.194164 Vib (V=0) 9 0.117901D+01 0.071518 0.164677 Vib (V=0) 10 0.113108D+01 0.053494 0.123175 Vib (V=0) 11 0.109796D+01 0.040587 0.093454 Vib (V=0) 12 0.107378D+01 0.030916 0.071186 Vib (V=0) 13 0.106419D+01 0.027018 0.062211 Vib (V=0) 14 0.105806D+01 0.024512 0.056440 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.101867D+07 6.008035 13.834012 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002689 -0.000018674 -0.000004343 2 6 0.000001333 0.000001732 0.000016471 3 6 -0.000001900 0.000014768 -0.000003506 4 6 -0.000004250 -0.000000462 -0.000014066 5 6 0.000034062 0.000006957 0.000047876 6 6 -0.000017402 0.000002560 -0.000010613 7 1 -0.000006412 -0.000002858 -0.000003203 8 1 0.000005421 0.000000044 -0.000001959 9 1 0.000004132 0.000004170 -0.000002663 10 1 0.000004988 -0.000004935 -0.000011371 11 1 0.000002025 -0.000002444 0.000004806 12 1 -0.000004894 0.000001440 -0.000006668 13 1 -0.000010801 -0.000004138 -0.000007680 14 1 -0.000004345 0.000005211 -0.000003227 15 6 -0.000002654 0.000003328 0.000005009 16 6 -0.000013192 -0.000014946 -0.000012462 17 6 -0.000020559 0.000010288 -0.000019800 18 6 0.000002279 0.000011637 0.000002685 19 1 -0.000001411 -0.000001001 -0.000001223 20 1 -0.000002307 0.000001085 -0.000002593 21 8 0.000007362 0.000008202 0.000004548 22 8 0.000010243 -0.000023127 0.000005586 23 8 0.000020971 0.000001162 0.000018397 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047876 RMS 0.000011398 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000035396 RMS 0.000006682 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 --- -0.06892 0.00192 0.00419 0.00811 0.00833 Eigenvalues --- 0.01158 0.01209 0.01268 0.01802 0.01814 Eigenvalues --- 0.02283 0.02495 0.02720 0.03329 0.03389 Eigenvalues --- 0.03488 0.03513 0.03670 0.03787 0.03817 Eigenvalues --- 0.03883 0.04445 0.04966 0.04988 0.06276 Eigenvalues --- 0.06518 0.07151 0.07719 0.07986 0.08413 Eigenvalues --- 0.09240 0.11053 0.11085 0.11592 0.12006 Eigenvalues --- 0.13307 0.14382 0.16821 0.17316 0.25814 Eigenvalues --- 0.30814 0.31426 0.31611 0.32103 0.33628 Eigenvalues --- 0.34302 0.35234 0.35279 0.35700 0.36327 Eigenvalues --- 0.37294 0.38077 0.38882 0.39479 0.40228 Eigenvalues --- 0.40621 0.43479 0.50262 0.53260 0.60947 Eigenvalues --- 0.67508 1.17549 1.18489 Eigenvectors required to have negative eigenvalues: R6 R15 R20 D75 D77 1 0.56839 0.56830 -0.14907 -0.13631 0.13625 R1 R13 R2 D1 D47 1 -0.13099 -0.13097 0.12989 -0.11396 0.11396 Angle between quadratic step and forces= 81.37 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00024305 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63498 0.00001 0.00000 0.00001 0.00001 2.63499 R2 2.63946 0.00001 0.00000 0.00003 0.00003 2.63950 R3 2.07772 0.00001 0.00000 0.00001 0.00001 2.07773 R4 2.81526 -0.00001 0.00000 -0.00002 -0.00002 2.81524 R5 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R6 4.10139 0.00000 0.00000 0.00006 0.00006 4.10145 R7 2.87636 -0.00002 0.00000 -0.00005 -0.00005 2.87632 R8 2.12816 -0.00001 0.00000 -0.00002 -0.00002 2.12815 R9 2.12410 -0.00001 0.00000 -0.00001 -0.00001 2.12409 R10 2.81532 -0.00004 0.00000 -0.00008 -0.00008 2.81524 R11 2.12817 -0.00001 0.00000 -0.00003 -0.00003 2.12815 R12 2.12412 -0.00001 0.00000 -0.00003 -0.00003 2.12409 R13 2.63493 0.00003 0.00000 0.00006 0.00006 2.63499 R14 2.08296 0.00000 0.00000 -0.00001 -0.00001 2.08295 R15 4.10152 0.00000 0.00000 -0.00007 -0.00007 4.10145 R16 2.07772 0.00001 0.00000 0.00001 0.00001 2.07773 R17 2.81222 0.00003 0.00000 0.00005 0.00005 2.81227 R18 2.30647 0.00001 0.00000 0.00001 0.00001 2.30648 R19 2.66379 0.00001 0.00000 0.00003 0.00003 2.66382 R20 2.66475 -0.00001 0.00000 -0.00002 -0.00002 2.66472 R21 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R22 2.81222 0.00003 0.00000 0.00005 0.00005 2.81227 R23 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R24 2.30646 0.00003 0.00000 0.00002 0.00002 2.30648 R25 2.66381 0.00001 0.00000 0.00001 0.00001 2.66382 A1 2.06154 -0.00001 0.00000 -0.00002 -0.00002 2.06152 A2 2.10777 0.00000 0.00000 0.00003 0.00003 2.10780 A3 2.10129 0.00000 0.00000 0.00000 0.00000 2.10129 A4 2.08905 0.00000 0.00000 0.00002 0.00002 2.08907 A5 2.10279 0.00000 0.00000 0.00002 0.00002 2.10281 A6 1.61856 0.00001 0.00000 -0.00003 -0.00003 1.61852 A7 2.02208 0.00000 0.00000 0.00001 0.00001 2.02209 A8 1.74183 -0.00001 0.00000 0.00000 0.00000 1.74184 A9 1.70273 0.00000 0.00000 -0.00009 -0.00009 1.70263 A10 1.98123 0.00001 0.00000 0.00002 0.00002 1.98125 A11 1.87297 0.00000 0.00000 0.00002 0.00002 1.87300 A12 1.92416 0.00000 0.00000 -0.00001 -0.00001 1.92416 A13 1.90515 0.00000 0.00000 -0.00001 -0.00001 1.90514 A14 1.92033 0.00000 0.00000 -0.00003 -0.00003 1.92031 A15 1.85503 0.00000 0.00000 0.00000 0.00000 1.85503 A16 1.98125 0.00001 0.00000 0.00001 0.00001 1.98125 A17 1.90514 0.00000 0.00000 -0.00001 -0.00001 1.90514 A18 1.92030 0.00000 0.00000 0.00000 0.00000 1.92031 A19 1.87302 0.00000 0.00000 -0.00002 -0.00002 1.87300 A20 1.92417 -0.00001 0.00000 -0.00001 -0.00001 1.92416 A21 1.85500 0.00000 0.00000 0.00004 0.00004 1.85503 A22 2.08911 0.00000 0.00000 -0.00004 -0.00004 2.08907 A23 2.02210 0.00000 0.00000 -0.00001 -0.00001 2.02209 A24 1.74183 0.00000 0.00000 0.00001 0.00001 1.74184 A25 2.10279 0.00000 0.00000 0.00002 0.00002 2.10281 A26 1.61845 0.00000 0.00000 0.00007 0.00007 1.61852 A27 1.70264 0.00000 0.00000 0.00000 0.00000 1.70263 A28 2.06153 -0.00001 0.00000 -0.00001 -0.00001 2.06152 A29 2.10130 0.00000 0.00000 -0.00002 -0.00002 2.10129 A30 2.10777 0.00001 0.00000 0.00003 0.00003 2.10780 A31 2.35356 0.00000 0.00000 0.00001 0.00001 2.35357 A32 1.90328 0.00001 0.00000 0.00002 0.00002 1.90330 A33 2.02634 -0.00001 0.00000 -0.00003 -0.00003 2.02631 A34 1.73811 -0.00001 0.00000 0.00005 0.00005 1.73816 A35 1.87511 0.00000 0.00000 0.00005 0.00005 1.87516 A36 1.56428 0.00000 0.00000 -0.00005 -0.00005 1.56423 A37 1.86727 0.00000 0.00000 -0.00001 -0.00001 1.86726 A38 2.10155 0.00000 0.00000 0.00000 0.00000 2.10155 A39 2.19879 0.00000 0.00000 -0.00001 -0.00001 2.19878 A40 1.87521 0.00000 0.00000 -0.00005 -0.00005 1.87516 A41 1.73828 0.00000 0.00000 -0.00012 -0.00012 1.73816 A42 1.56414 0.00000 0.00000 0.00009 0.00009 1.56423 A43 1.86726 0.00000 0.00000 0.00000 0.00000 1.86726 A44 2.19878 0.00000 0.00000 0.00000 0.00000 2.19878 A45 2.10152 0.00000 0.00000 0.00003 0.00003 2.10155 A46 2.35360 0.00000 0.00000 -0.00002 -0.00002 2.35357 A47 1.90328 0.00001 0.00000 0.00002 0.00002 1.90330 A48 2.02631 0.00000 0.00000 0.00001 0.00001 2.02631 A49 1.88354 -0.00001 0.00000 -0.00003 -0.00003 1.88351 D1 0.59968 0.00000 0.00000 0.00000 0.00000 0.59968 D2 -2.94918 0.00000 0.00000 0.00014 0.00014 -2.94904 D3 -1.19643 0.00000 0.00000 0.00001 0.00001 -1.19642 D4 -2.71108 0.00000 0.00000 0.00003 0.00003 -2.71104 D5 0.02325 0.00000 0.00000 0.00017 0.00017 0.02342 D6 1.77600 0.00000 0.00000 0.00005 0.00005 1.77605 D7 0.00008 0.00000 0.00000 -0.00008 -0.00008 0.00000 D8 2.97320 0.00000 0.00000 -0.00008 -0.00008 2.97312 D9 -2.97301 0.00000 0.00000 -0.00011 -0.00011 -2.97312 D10 0.00011 0.00000 0.00000 -0.00011 -0.00011 0.00000 D11 -0.57404 0.00000 0.00000 0.00019 0.00019 -0.57385 D12 1.53254 0.00000 0.00000 0.00021 0.00021 1.53274 D13 -2.73751 0.00000 0.00000 0.00022 0.00022 -2.73730 D14 2.95663 0.00000 0.00000 0.00005 0.00005 2.95669 D15 -1.21997 0.00000 0.00000 0.00007 0.00007 -1.21990 D16 0.79316 0.00000 0.00000 0.00008 0.00008 0.79324 D17 1.15164 0.00000 0.00000 0.00016 0.00016 1.15180 D18 -3.02496 0.00000 0.00000 0.00017 0.00017 -3.02479 D19 -1.01183 0.00000 0.00000 0.00018 0.00018 -1.01165 D20 1.03583 0.00001 0.00000 0.00032 0.00032 1.03615 D21 2.97885 0.00000 0.00000 0.00026 0.00026 2.97911 D22 -1.19576 0.00000 0.00000 0.00030 0.00030 -1.19547 D23 -1.07193 0.00001 0.00000 0.00031 0.00031 -1.07162 D24 0.87109 0.00000 0.00000 0.00024 0.00024 0.87134 D25 2.97966 0.00000 0.00000 0.00028 0.00028 2.97995 D26 -3.13132 0.00001 0.00000 0.00033 0.00033 -3.13099 D27 -1.18830 0.00000 0.00000 0.00026 0.00026 -1.18804 D28 0.92027 0.00000 0.00000 0.00030 0.00030 0.92058 D29 0.00031 0.00000 0.00000 -0.00031 -0.00031 0.00000 D30 2.08872 0.00000 0.00000 -0.00034 -0.00034 2.08838 D31 -2.16524 0.00000 0.00000 -0.00030 -0.00030 -2.16554 D32 -2.08804 0.00000 0.00000 -0.00034 -0.00034 -2.08838 D33 0.00038 0.00000 0.00000 -0.00038 -0.00038 0.00000 D34 2.02960 0.00000 0.00000 -0.00033 -0.00033 2.02927 D35 2.16586 0.00000 0.00000 -0.00032 -0.00032 2.16554 D36 -2.02891 0.00000 0.00000 -0.00036 -0.00036 -2.02927 D37 0.00031 0.00000 0.00000 -0.00031 -0.00031 0.00000 D38 0.57359 0.00000 0.00000 0.00026 0.00026 0.57385 D39 -2.95687 0.00000 0.00000 0.00018 0.00018 -2.95669 D40 -1.15198 0.00000 0.00000 0.00018 0.00018 -1.15180 D41 -1.53302 0.00000 0.00000 0.00028 0.00028 -1.53274 D42 1.21971 0.00000 0.00000 0.00020 0.00020 1.21990 D43 3.02459 0.00000 0.00000 0.00020 0.00020 3.02479 D44 2.73704 0.00000 0.00000 0.00026 0.00026 2.73730 D45 -0.79342 0.00000 0.00000 0.00018 0.00018 -0.79324 D46 1.01147 0.00000 0.00000 0.00018 0.00018 1.01165 D47 -0.59963 0.00000 0.00000 -0.00005 -0.00005 -0.59968 D48 2.71109 0.00000 0.00000 -0.00005 -0.00005 2.71104 D49 2.94900 0.00000 0.00000 0.00004 0.00004 2.94904 D50 -0.02347 0.00000 0.00000 0.00005 0.00005 -0.02342 D51 1.19642 0.00000 0.00000 0.00000 0.00000 1.19642 D52 -1.77605 0.00000 0.00000 0.00000 0.00000 -1.77605 D53 -0.87158 0.00000 0.00000 0.00025 0.00025 -0.87134 D54 1.07134 0.00000 0.00000 0.00027 0.00027 1.07162 D55 -2.98020 0.00000 0.00000 0.00025 0.00025 -2.97995 D56 -2.97938 0.00000 0.00000 0.00027 0.00027 -2.97911 D57 -1.03645 0.00000 0.00000 0.00030 0.00030 -1.03615 D58 1.19519 0.00000 0.00000 0.00028 0.00028 1.19547 D59 1.18780 0.00000 0.00000 0.00024 0.00024 1.18803 D60 3.13072 0.00000 0.00000 0.00026 0.00026 3.13099 D61 -0.92082 0.00000 0.00000 0.00024 0.00024 -0.92058 D62 -1.20538 0.00000 0.00000 0.00011 0.00011 -1.20527 D63 3.12871 0.00000 0.00000 0.00004 0.00004 3.12875 D64 0.45701 0.00000 0.00000 0.00007 0.00007 0.45709 D65 1.93911 0.00000 0.00000 0.00013 0.00013 1.93924 D66 -0.00999 0.00000 0.00000 0.00006 0.00006 -0.00992 D67 -2.68169 0.00000 0.00000 0.00010 0.00010 -2.68159 D68 0.01611 0.00000 0.00000 0.00002 0.00002 0.01613 D69 -3.12320 0.00000 0.00000 0.00004 0.00004 -3.12316 D70 0.00035 0.00000 0.00000 -0.00035 -0.00035 0.00000 D71 -1.85287 0.00000 0.00000 -0.00019 -0.00019 -1.85306 D72 1.79242 0.00000 0.00000 -0.00026 -0.00026 1.79216 D73 1.85333 0.00000 0.00000 -0.00027 -0.00027 1.85306 D74 0.00011 0.00000 0.00000 -0.00011 -0.00011 0.00000 D75 -2.63778 0.00000 0.00000 -0.00019 -0.00019 -2.63797 D76 -1.79185 0.00000 0.00000 -0.00031 -0.00031 -1.79216 D77 2.63812 0.00000 0.00000 -0.00015 -0.00015 2.63797 D78 0.00023 0.00000 0.00000 -0.00023 -0.00023 0.00000 D79 1.20503 0.00000 0.00000 0.00024 0.00024 1.20527 D80 -1.93947 0.00000 0.00000 0.00023 0.00023 -1.93924 D81 -3.12889 0.00000 0.00000 0.00014 0.00014 -3.12875 D82 0.00979 0.00000 0.00000 0.00013 0.00013 0.00992 D83 -0.45729 0.00000 0.00000 0.00021 0.00021 -0.45709 D84 2.68139 0.00000 0.00000 0.00019 0.00019 2.68159 D85 -0.01604 0.00000 0.00000 -0.00009 -0.00009 -0.01613 D86 3.12326 0.00000 0.00000 -0.00010 -0.00010 3.12316 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001048 0.001800 YES RMS Displacement 0.000243 0.001200 YES Predicted change in Energy=-1.275633D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3944 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3967 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0995 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4898 -DE/DX = 0.0 ! ! R5 R(2,8) 1.1022 -DE/DX = 0.0 ! ! R6 R(2,17) 2.1704 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5221 -DE/DX = 0.0 ! ! R8 R(3,9) 1.1262 -DE/DX = 0.0 ! ! R9 R(3,14) 1.124 -DE/DX = 0.0 ! ! R10 R(4,5) 1.4898 -DE/DX = 0.0 ! ! R11 R(4,10) 1.1262 -DE/DX = 0.0 ! ! R12 R(4,13) 1.124 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3943 -DE/DX = 0.0 ! ! R14 R(5,11) 1.1023 -DE/DX = 0.0 ! ! R15 R(5,16) 2.1704 -DE/DX = 0.0 ! ! R16 R(6,12) 1.0995 -DE/DX = 0.0 ! ! R17 R(15,16) 1.4882 -DE/DX = 0.0 ! ! R18 R(15,21) 1.2205 -DE/DX = 0.0 ! ! R19 R(15,23) 1.4096 -DE/DX = 0.0 ! ! R20 R(16,17) 1.4101 -DE/DX = 0.0 ! ! R21 R(16,19) 1.0926 -DE/DX = 0.0 ! ! R22 R(17,18) 1.4882 -DE/DX = 0.0 ! ! R23 R(17,20) 1.0926 -DE/DX = 0.0 ! ! R24 R(18,22) 1.2205 -DE/DX = 0.0 ! ! R25 R(18,23) 1.4096 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.1176 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.7663 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.3948 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.6937 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.4809 -DE/DX = 0.0 ! ! A6 A(1,2,17) 92.7364 -DE/DX = 0.0 ! ! A7 A(3,2,8) 115.8569 -DE/DX = 0.0 ! ! A8 A(3,2,17) 99.7997 -DE/DX = 0.0 ! ! A9 A(8,2,17) 97.5592 -DE/DX = 0.0 ! ! A10 A(2,3,4) 113.5164 -DE/DX = 0.0 ! ! A11 A(2,3,9) 107.3135 -DE/DX = 0.0 ! ! A12 A(2,3,14) 110.2464 -DE/DX = 0.0 ! ! A13 A(4,3,9) 109.157 -DE/DX = 0.0 ! ! A14 A(4,3,14) 110.0269 -DE/DX = 0.0 ! ! A15 A(9,3,14) 106.2854 -DE/DX = 0.0 ! ! A16 A(3,4,5) 113.517 -DE/DX = 0.0 ! ! A17 A(3,4,10) 109.1568 -DE/DX = 0.0 ! ! A18 A(3,4,13) 110.0252 -DE/DX = 0.0 ! ! A19 A(5,4,10) 107.3163 -DE/DX = 0.0 ! ! A20 A(5,4,13) 110.2469 -DE/DX = 0.0 ! ! A21 A(10,4,13) 106.2834 -DE/DX = 0.0 ! ! A22 A(4,5,6) 119.6972 -DE/DX = 0.0 ! ! A23 A(4,5,11) 115.8579 -DE/DX = 0.0 ! ! A24 A(4,5,16) 99.7994 -DE/DX = 0.0 ! ! A25 A(6,5,11) 120.4811 -DE/DX = 0.0 ! ! A26 A(6,5,16) 92.7303 -DE/DX = 0.0 ! ! A27 A(11,5,16) 97.5539 -DE/DX = 0.0 ! ! A28 A(1,6,5) 118.1171 -DE/DX = 0.0 ! ! A29 A(1,6,12) 120.3958 -DE/DX = 0.0 ! ! A30 A(5,6,12) 120.7662 -DE/DX = 0.0 ! ! A31 A(16,15,21) 134.8489 -DE/DX = 0.0 ! ! A32 A(16,15,23) 109.05 -DE/DX = 0.0 ! ! A33 A(21,15,23) 116.1009 -DE/DX = 0.0 ! ! A34 A(5,16,15) 99.5864 -DE/DX = 0.0 ! ! A35 A(5,16,17) 107.4361 -DE/DX = 0.0 ! ! A36 A(5,16,19) 89.6266 -DE/DX = 0.0 ! ! A37 A(15,16,17) 106.9866 -DE/DX = 0.0 ! ! A38 A(15,16,19) 120.4102 -DE/DX = 0.0 ! ! A39 A(17,16,19) 125.9814 -DE/DX = 0.0 ! ! A40 A(2,17,16) 107.4416 -DE/DX = 0.0 ! ! A41 A(2,17,18) 99.5963 -DE/DX = 0.0 ! ! A42 A(2,17,20) 89.6185 -DE/DX = 0.0 ! ! A43 A(16,17,18) 106.9862 -DE/DX = 0.0 ! ! A44 A(16,17,20) 125.9807 -DE/DX = 0.0 ! ! A45 A(18,17,20) 120.4083 -DE/DX = 0.0 ! ! A46 A(17,18,22) 134.8511 -DE/DX = 0.0 ! ! A47 A(17,18,23) 109.0499 -DE/DX = 0.0 ! ! A48 A(22,18,23) 116.0988 -DE/DX = 0.0 ! ! A49 A(15,23,18) 107.9187 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 34.3591 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -168.9757 -DE/DX = 0.0 ! ! D3 D(6,1,2,17) -68.5504 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -155.3332 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) 1.332 -DE/DX = 0.0 ! ! D6 D(7,1,2,17) 101.7573 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0044 -DE/DX = 0.0 ! ! D8 D(2,1,6,12) 170.3516 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) -170.3407 -DE/DX = 0.0 ! ! D10 D(7,1,6,12) 0.0065 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -32.8901 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 87.808 -DE/DX = 0.0 ! ! D13 D(1,2,3,14) -156.8478 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) 169.4027 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) -69.8992 -DE/DX = 0.0 ! ! D16 D(8,2,3,14) 45.4449 -DE/DX = 0.0 ! ! D17 D(17,2,3,4) 65.9842 -DE/DX = 0.0 ! ! D18 D(17,2,3,9) -173.3177 -DE/DX = 0.0 ! ! D19 D(17,2,3,14) -57.9735 -DE/DX = 0.0 ! ! D20 D(1,2,17,16) 59.3487 -DE/DX = 0.0 ! ! D21 D(1,2,17,18) 170.6754 -DE/DX = 0.0 ! ! D22 D(1,2,17,20) -68.5123 -DE/DX = 0.0 ! ! D23 D(3,2,17,16) -61.4169 -DE/DX = 0.0 ! ! D24 D(3,2,17,18) 49.9098 -DE/DX = 0.0 ! ! D25 D(3,2,17,20) 170.7221 -DE/DX = 0.0 ! ! D26 D(8,2,17,16) -179.4112 -DE/DX = 0.0 ! ! D27 D(8,2,17,18) -68.0845 -DE/DX = 0.0 ! ! D28 D(8,2,17,20) 52.7278 -DE/DX = 0.0 ! ! D29 D(2,3,4,5) 0.0178 -DE/DX = 0.0 ! ! D30 D(2,3,4,10) 119.675 -DE/DX = 0.0 ! ! D31 D(2,3,4,13) -124.059 -DE/DX = 0.0 ! ! D32 D(9,3,4,5) -119.6356 -DE/DX = 0.0 ! ! D33 D(9,3,4,10) 0.0215 -DE/DX = 0.0 ! ! D34 D(9,3,4,13) 116.2876 -DE/DX = 0.0 ! ! D35 D(14,3,4,5) 124.0948 -DE/DX = 0.0 ! ! D36 D(14,3,4,10) -116.248 -DE/DX = 0.0 ! ! D37 D(14,3,4,13) 0.018 -DE/DX = 0.0 ! ! D38 D(3,4,5,6) 32.8643 -DE/DX = 0.0 ! ! D39 D(3,4,5,11) -169.416 -DE/DX = 0.0 ! ! D40 D(3,4,5,16) -66.0035 -DE/DX = 0.0 ! ! D41 D(10,4,5,6) -87.8358 -DE/DX = 0.0 ! ! D42 D(10,4,5,11) 69.884 -DE/DX = 0.0 ! ! D43 D(10,4,5,16) 173.2964 -DE/DX = 0.0 ! ! D44 D(13,4,5,6) 156.8207 -DE/DX = 0.0 ! ! D45 D(13,4,5,11) -45.4596 -DE/DX = 0.0 ! ! D46 D(13,4,5,16) 57.9529 -DE/DX = 0.0 ! ! D47 D(4,5,6,1) -34.3562 -DE/DX = 0.0 ! ! D48 D(4,5,6,12) 155.334 -DE/DX = 0.0 ! ! D49 D(11,5,6,1) 168.9654 -DE/DX = 0.0 ! ! D50 D(11,5,6,12) -1.3445 -DE/DX = 0.0 ! ! D51 D(16,5,6,1) 68.55 -DE/DX = 0.0 ! ! D52 D(16,5,6,12) -101.7599 -DE/DX = 0.0 ! ! D53 D(4,5,16,15) -49.9379 -DE/DX = 0.0 ! ! D54 D(4,5,16,17) 61.3834 -DE/DX = 0.0 ! ! D55 D(4,5,16,19) -170.7528 -DE/DX = 0.0 ! ! D56 D(6,5,16,15) -170.7057 -DE/DX = 0.0 ! ! D57 D(6,5,16,17) -59.3843 -DE/DX = 0.0 ! ! D58 D(6,5,16,19) 68.4794 -DE/DX = 0.0 ! ! D59 D(11,5,16,15) 68.0559 -DE/DX = 0.0 ! ! D60 D(11,5,16,17) 179.3773 -DE/DX = 0.0 ! ! D61 D(11,5,16,19) -52.759 -DE/DX = 0.0 ! ! D62 D(21,15,16,5) -69.063 -DE/DX = 0.0 ! ! D63 D(21,15,16,17) 179.262 -DE/DX = 0.0 ! ! D64 D(21,15,16,19) 26.185 -DE/DX = 0.0 ! ! D65 D(23,15,16,5) 111.1027 -DE/DX = 0.0 ! ! D66 D(23,15,16,17) -0.5722 -DE/DX = 0.0 ! ! D67 D(23,15,16,19) -153.6493 -DE/DX = 0.0 ! ! D68 D(16,15,23,18) 0.9232 -DE/DX = 0.0 ! ! D69 D(21,15,23,18) -178.9459 -DE/DX = 0.0 ! ! D70 D(5,16,17,2) 0.0199 -DE/DX = 0.0 ! ! D71 D(5,16,17,18) -106.1617 -DE/DX = 0.0 ! ! D72 D(5,16,17,20) 102.6982 -DE/DX = 0.0 ! ! D73 D(15,16,17,2) 106.1881 -DE/DX = 0.0 ! ! D74 D(15,16,17,18) 0.0066 -DE/DX = 0.0 ! ! D75 D(15,16,17,20) -151.1336 -DE/DX = 0.0 ! ! D76 D(19,16,17,2) -102.6652 -DE/DX = 0.0 ! ! D77 D(19,16,17,18) 151.1533 -DE/DX = 0.0 ! ! D78 D(19,16,17,20) 0.0131 -DE/DX = 0.0 ! ! D79 D(2,17,18,22) 69.0429 -DE/DX = 0.0 ! ! D80 D(2,17,18,23) -111.1236 -DE/DX = 0.0 ! ! D81 D(16,17,18,22) -179.2723 -DE/DX = 0.0 ! ! D82 D(16,17,18,23) 0.5611 -DE/DX = 0.0 ! ! D83 D(20,17,18,22) -26.201 -DE/DX = 0.0 ! ! D84 D(20,17,18,23) 153.6325 -DE/DX = 0.0 ! ! D85 D(17,18,23,15) -0.9191 -DE/DX = 0.0 ! ! D86 D(22,18,23,15) 178.9494 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-103|Freq|RAM1|ZDO|C10H10O3|KK2311|03-Dec-20 13|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||K K_exo_AM1_1_2A_der||0,1|C,-2.320091601,-0.6993936507,-0.6642056254|C,- 1.3860746925,-1.3559694293,0.136288281|C,-0.9851310534,-0.7610182996,1 .4419288929|C,-0.9854588981,0.761088089,1.4414284206|C,-1.3870718526,1 .3550373937,0.1354987928|C,-2.3206297578,0.6973500922,-0.6645690524|H, -2.9262418155,-1.2561048407,-1.3932529985|H,-1.2266626913,-2.441783982 7,0.0336052949|H,-1.7142648874,-1.1304841674,2.2166081151|H,-1.7144660 376,1.1307466252,2.216144467|H,-1.2283734658,2.4408967581,0.0321287673 |H,-2.9272847117,1.2532309892,-1.3938303426|H,0.0244704185,1.146314888 4,1.7498100444|H,0.0248459769,-1.1456349422,1.7508743277|C,1.409653370 3,1.1406148337,-0.2299486733|C,0.2791361111,0.7048415741,-1.0940430344 |C,0.2798232879,-0.7052813901,-1.0932929717|C,1.4106676323,-1.13902569 28,-0.2286044618|H,-0.0772887104,1.3461511044,-1.9036146444|H,-0.07579 52812,-1.3477886501,-1.9022727727|O,1.8690929583,2.2199881992,0.107045 0907|O,1.8710593494,-2.2175626497,0.1097400587|O,2.0609553516,0.001392 0582,0.2848358143||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0504198|RM SD=9.206e-010|RMSF=1.140e-005|ZeroPoint=0.1853005|Thermal=0.1953014|Di pole=-2.0722486,-0.0014898,-0.7053552|DipoleDeriv=0.0364753,-0.0889907 ,-0.0359754,-0.4660264,-0.1857145,0.2475431,0.264177,0.181146,-0.32207 73,-0.5234382,-0.0914051,0.2283542,0.071936,-0.0286862,-0.0349103,-0.1 513352,-0.1792683,0.1937832,-0.0167603,-0.0125939,-0.0013108,0.029607, -0.0855542,0.0327737,-0.0375995,0.0646826,-0.0871498,-0.0167727,0.0126 12,-0.0012599,-0.0295405,-0.0856002,-0.0328108,-0.0375486,-0.0647345,- 0.0871272,-0.5233989,0.0911933,0.2281814,-0.0724064,-0.0286008,0.03521 68,-0.1513339,0.1793072,0.1937201,0.0361594,0.0891512,-0.0358887,0.466 2901,-0.1855134,-0.2476141,0.264038,-0.1810432,-0.3218764,0.1903708,0. 0588685,-0.0028253,0.0711945,0.0912924,0.0395383,0.009534,0.0344206,0. 1402758,0.0668842,-0.0282935,-0.0161791,0.0320251,0.196025,-0.024495,- 0.0139104,0.0086283,0.0321751,0.0570571,0.0161848,-0.0285447,0.0128208 ,0.061106,-0.0413417,-0.0237124,-0.0021652,0.0562264,0.0570802,-0.0162 02,-0.0285584,-0.0128434,0.061118,0.0413265,-0.0236997,0.0021682,0.056 2332,0.0668857,0.0281912,-0.0161997,-0.032128,0.1960388,0.0243911,-0.0 138814,-0.00874,0.0321605,0.1904755,-0.0587914,-0.0027521,-0.071115,0. 0911539,-0.0395186,0.0095899,-0.0343834,0.1403185,0.068921,0.0151873,0 .0131597,0.0150199,0.0423693,0.0206578,0.0210483,0.0248733,0.0600265,0 .0689317,-0.0151629,0.013189,-0.0150022,0.0423453,-0.0206173,0.0210692 ,-0.0248608,0.0600745,1.137282,0.0913703,0.116328,0.3831369,1.913917,- 0.0828847,0.6612541,0.0792793,0.4139576,-0.1026317,-0.2574895,-0.15598 ,-0.6615608,-0.2228964,0.2698525,-0.3499583,-0.0172743,-0.0828591,-0.1 032468,0.2573836,-0.1560776,0.6613002,-0.2222709,-0.2698272,-0.3505303 ,0.0171092,-0.0826164,1.1375478,-0.0917876,0.1164001,-0.3829679,1.9133 808,0.081139,0.6616893,-0.0804689,0.4140114,-0.0093488,-0.0097512,0.05 36963,0.0001556,0.1335768,-0.0946508,-0.0031041,-0.0956643,0.159139,-0 .0093912,0.0096627,0.0535792,-0.0003069,0.1337826,0.0947245,-0.0031915 ,0.0956834,0.1589376,-0.6130717,-0.3177213,-0.0815677,-0.391488,-1.177 2658,-0.0166898,-0.2497009,-0.2250618,-0.3641786,-0.6136636,0.318103,- 0.0819734,0.3916234,-1.1762635,0.017625,-0.2503429,0.2258245,-0.364486 7,-0.5822873,0.0002817,-0.177876,0.0002758,-1.4777926,0.000572,-0.2526 357,0.0005426,-0.3987309|Polar=112.7682933,0.0031831,122.7375008,7.184 3529,-0.024023,70.3030288|HyperPolar=617.9961135,0.2565183,-54.7995957 ,-0.1004755,-314.8713401,-0.0665471,-2.5033371,108.1076572,0.006169,-1 15.2090959|PG=C01 [X(C10H10O3)]|NImag=1||0.46398746,-0.00385415,0.7570 3719,0.30071303,0.02731311,0.46591236,-0.19417997,0.01927372,-0.124697 49,0.27987301,0.14024120,-0.15913381,0.11364371,-0.16493033,0.68276406 ,-0.17774254,0.10712651,-0.21024650,0.28035508,-0.00567121,0.57274430, -0.01855255,0.00763806,-0.03766702,-0.06751786,-0.02658681,-0.05606228 ,0.52981113,0.00040527,0.01390874,0.00657207,-0.02163379,-0.10645386,- 0.07952314,-0.00085016,0.56620592,-0.02436022,-0.00595657,-0.03726917, -0.06750285,-0.08299021,-0.23489254,0.04000572,0.01598314,0.56875875,- 0.00621797,0.00867528,-0.00307728,0.01075250,-0.01117601,-0.00181714,- 0.07013970,0.00026174,-0.00111650,0.52979535,0.00242070,-0.00402246,-0 .00008211,-0.00785204,-0.03234707,-0.02326353,-0.00019254,-0.24246064, 0.00101231,0.00085715,0.56618504,0.00141793,-0.00341601,-0.00008532,-0 .00755887,-0.03362455,-0.00422928,-0.00111382,-0.00089670,-0.06704093, 0.03998840,-0.01593124,0.56871117,0.03882528,-0.13114414,0.02807202,-0 .09640108,0.00471276,0.00271270,0.01074229,0.00787523,-0.00758009,-0.0 6758174,0.02163126,-0.06757984,0.27975406,-0.03166047,-0.06762731,-0.0 2926389,-0.00477708,-0.00914293,-0.00239067,0.01120702,-0.03229634,0.0 3363191,0.02658933,-0.10632384,0.08283500,0.16482575,0.68299983,-0.007 98569,-0.02788394,0.00173901,0.00272222,0.00239499,-0.00559094,-0.0018 3971,0.02327568,-0.00426210,-0.05613811,0.07938218,-0.23490531,0.28031 085,0.00585160,0.57264955,-0.08429364,0.05148912,-0.02005174,0.0387143 1,0.03173321,-0.00801909,-0.00621141,-0.00242212,0.00141683,-0.0185499 8,-0.00044400,-0.02436358,-0.19411602,-0.14039765,-0.17762349,0.464059 67,-0.05125767,-0.38359857,-0.04718585,0.13124090,-0.06746769,0.027921 48,-0.00867967,-0.00402954,0.00341929,-0.00768060,0.01390075,0.0059116 2,-0.01940950,-0.15937843,-0.10730711,0.00380610,0.75702056,-0.0200572 5,0.04731810,-0.08932513,0.02798022,0.02932163,0.00170956,-0.00307302, 0.00008242,-0.00008702,-0.03765666,-0.00662784,-0.03725362,-0.12464015 ,-0.11377360,-0.21012776,0.30075859,-0.02721515,0.46590435,-0.12689871 ,-0.07189407,-0.10004046,-0.01000068,-0.00639913,-0.02436314,0.0011540 7,0.00256461,-0.00153509,-0.00044214,-0.00006956,0.00040227,0.00572029 ,0.00078888,-0.00270014,0.00191151,-0.00957430,-0.00357523,0.13333419, -0.07613956,-0.10756620,-0.09371286,0.00736942,0.00761449,0.00851004,0 .00148621,-0.00084903,0.00077945,0.00002896,-0.00005338,0.00007580,0.0 0101727,-0.00349846,0.00037012,-0.01792050,-0.02872647,-0.02167261,0.0 8502847,0.13333371,-0.09747687,-0.09773529,-0.15896338,-0.02381224,-0. 00412357,-0.01650230,-0.00388656,-0.00052477,0.00100643,0.00049080,0.0 0024251,-0.00032095,-0.00511108,-0.00002713,0.00240234,-0.00316957,-0. 00358998,0.00212138,0.12826002,0.10475238,0.17367886,-0.00451183,0.026 93858,-0.00398203,-0.03875657,0.03681728,0.00042888,0.00531782,-0.0058 0137,-0.00224044,0.00045150,-0.00131579,-0.00041361,0.00120098,-0.0007 1988,-0.00057497,0.00011773,-0.00034379,-0.00576566,-0.00117092,0.0000 8877,0.00084691,0.04333421,0.00999770,-0.01967607,0.00444466,0.0428510 1,-0.30303998,-0.02544290,-0.00052201,-0.01790419,-0.01192500,-0.00033 540,-0.00005845,-0.00076918,0.00159538,0.00005744,-0.00066438,0.001236 28,-0.00128018,-0.00063451,-0.00005489,0.00017268,0.00051584,-0.048717 75,0.34664309,-0.00580332,0.01675360,0.00162195,0.00074189,-0.02564179 ,-0.03736066,-0.00129560,-0.02819969,-0.00832673,-0.00129378,-0.000027 25,-0.00320681,-0.00052852,0.00061042,0.00002368,-0.00300656,0.0013563 4,0.00158559,0.00050419,0.00048338,-0.00064065,0.00601191,0.03092770,0 .05040374,-0.00022049,-0.00032477,-0.00075994,0.00536239,0.00128728,0. 00288523,-0.13853648,-0.05007978,0.10431342,0.00096266,-0.00698998,0.0 0374302,-0.00041370,0.00015227,-0.00009154,0.00024302,0.00010504,0.000 04359,-0.00019510,0.00006268,0.00021635,-0.00000444,0.00003193,-0.0000 0113,0.16091647,0.00043506,-0.00106093,-0.00030719,0.00257339,0.005735 88,-0.00581717,-0.04788947,-0.05994517,0.05022811,-0.01924286,-0.02611 477,0.02031979,-0.00055050,-0.00216567,-0.00110150,0.00064504,0.000749 61,0.00011830,-0.00024277,0.00004582,0.00027352,-0.00008095,-0.0002025 1,-0.00024240,0.05968086,0.08094245,0.00128660,-0.00258070,0.00022799, 0.01130138,0.00082035,-0.03863755,0.10595723,0.05329340,-0.14688188,0. 00459484,0.00924394,-0.00013065,-0.00127039,-0.00048318,-0.00022220,0. 00098378,0.00162179,0.00055580,-0.00046427,-0.00000517,0.00053826,0.00 000939,-0.00035251,-0.00029723,-0.12669589,-0.06058969,0.18193062,0.00 024377,-0.00010606,0.00004394,-0.00041423,-0.00015165,-0.00009233,0.00 095430,0.00699950,0.00374697,-0.13849748,0.05009375,0.10429619,0.00536 836,-0.00128623,0.00286653,-0.00022046,0.00032612,-0.00075926,0.000037 54,0.00001898,-0.00004047,0.00005717,0.00006480,-0.00004618,0.00083785 ,-0.00017596,-0.00010177,0.16087353,-0.00064460,0.00074811,-0.00011852 ,0.00055061,-0.00216658,0.00110308,0.01924962,-0.02612225,-0.02030877, 0.04790523,-0.05997132,-0.05025519,-0.00256516,0.00573691,0.00579122,- 0.00043332,-0.00105986,0.00030797,0.00002250,-0.00001862,-0.00001174,0 .00027196,-0.00003956,-0.00062489,0.00017604,-0.00160746,-0.00054948,- 0.05970405,0.08097216,0.00098520,-0.00162134,0.00055675,-0.00127096,0. 00048351,-0.00022305,0.00458536,-0.00922820,-0.00011447,0.10594095,-0. 05331899,-0.14688938,0.01128918,-0.00084560,-0.03864282,0.00128488,0.0 0258307,0.00022699,0.00004065,0.00002643,-0.00005797,0.00005923,0.0000 7634,0.00008483,-0.00010194,0.00055000,0.00078820,-0.12667098,0.060621 66,0.18193734,0.00011866,0.00034061,-0.00576618,0.00120081,0.00072041, -0.00057631,0.00045006,0.00131627,-0.00041540,0.00531268,0.00582025,-0 .00225298,-0.03870776,-0.03664084,0.00043354,-0.00448479,-0.02693053,- 0.00396226,-0.00005741,-0.00069506,0.00024044,-0.00037230,-0.00027229, 0.00021193,0.00005727,-0.00027195,0.00005942,-0.00000426,0.00008103,0. 00000915,0.04327172,-0.00123705,-0.00128125,0.00063244,-0.00159531,0.0 0005663,0.00066402,0.00033548,-0.00005703,0.00076679,0.00053860,-0.017 87473,0.01192736,-0.04267338,-0.30305290,0.02560918,-0.00999224,-0.019 71497,-0.00443460,0.00008869,-0.00013042,-0.00009155,0.00027220,0.0000 0560,-0.00019716,-0.00006475,-0.00003932,-0.00007626,-0.00003182,-0.00 020191,0.00035232,0.04851660,0.34666120,-0.00300521,-0.00135629,0.0015 8659,-0.00052667,-0.00061105,0.00002412,-0.00129526,0.00002408,-0.0032 0701,-0.00131691,0.02820145,-0.00834908,0.00075237,0.02580853,-0.03739 191,-0.00578697,-0.01674459,0.00163426,0.00022455,-0.00025198,-0.00015 828,0.00021169,0.00019724,-0.00014482,-0.00004641,0.00062465,0.0000845 1,-0.00000123,0.00024245,-0.00029725,0.00600534,-0.03110532,0.05043917 ,0.00189033,0.00959393,-0.00359634,0.00572031,-0.00078302,-0.00269865, -0.00044198,0.00006958,0.00040197,0.00115720,-0.00256398,-0.00153317,- 0.01000628,0.00637351,-0.02436099,-0.12703242,0.07184123,-0.10015156,- 0.00058297,-0.00008900,0.00101075,-0.00005794,-0.00008845,0.00022436,0 .00003754,-0.00002244,0.00004069,-0.00019543,0.00024243,-0.00046457,-0 .00117087,0.00005415,0.00050450,0.13349141,0.01794372,-0.02869143,0.02 168417,-0.00101265,-0.00349995,-0.00036924,-0.00002899,-0.00005350,-0. 00007556,-0.00148668,-0.00085231,-0.00077949,-0.00739521,0.00761178,-0 .00854081,0.07608547,-0.10735700,0.09360164,0.00008945,-0.00044521,0.0 0006418,0.00069512,-0.00012987,0.00025229,-0.00001896,-0.00001866,-0.0 0002643,-0.00006278,0.00004591,0.00000499,-0.00008954,0.00017215,-0.00 048340,-0.08497446,0.13309700,-0.00318199,0.00360454,0.00210886,-0.005 11010,0.00002610,0.00240236,0.00049089,-0.00024244,-0.00032049,-0.0038 8630,0.00052324,0.00100735,-0.02381234,0.00409247,-0.01649757,-0.09759 279,0.09762455,-0.15903944,0.00101095,-0.00006343,-0.00045740,0.000240 06,0.00009165,-0.00015839,-0.00004045,0.00001170,-0.00005799,0.0002166 8,-0.00027310,0.00053836,0.00084740,-0.00051580,-0.00064027,0.12838764 ,-0.10462439,0.17375966,-0.00002264,0.00002353,0.00009408,-0.00017536, 0.00033662,0.00017186,-0.00225280,-0.01045691,-0.00200604,-0.23194057, -0.07260429,-0.05822969,-0.01236965,-0.00021613,-0.01512767,-0.0000895 1,0.00043533,-0.00031915,0.00000300,-0.00000574,0.00000627,0.00005956, 0.00001525,0.00007695,0.00008892,0.00015604,-0.00012704,-0.02972823,-0 .00421791,0.00296491,-0.00011287,0.00027387,-0.00026927,0.00003283,-0. 00003727,-0.00012747,0.27690504,0.00031411,-0.00054757,0.00021222,-0.0 0031584,-0.00206850,0.00028751,-0.02634074,-0.02439755,-0.00731305,-0. 07187682,-0.06637587,-0.02076872,0.00693424,0.00580274,0.00215479,0.00 041972,0.00040182,0.00200148,0.00007929,0.00000043,-0.00007263,-0.0001 8333,-0.00017229,-0.00030120,0.00015529,-0.00198547,0.00005704,0.00426 271,0.00548563,0.00020353,0.00041938,-0.00009842,0.00045785,0.00006574 ,0.00016763,0.00018470,0.08600861,0.08480189,-0.00028984,0.00065004,-0 .00001945,0.00056611,0.00003636,-0.00017087,-0.00311527,-0.00387937,0. 00353610,-0.05718836,-0.02153240,-0.05382760,-0.02845615,-0.00282170,- 0.01910811,-0.00146445,0.00126099,-0.00253842,-0.00004127,-0.00000394, 0.00003910,0.00001284,-0.00002437,0.00002801,0.00001804,-0.00014449,-0 .00012705,0.01714632,0.00262385,0.00440620,-0.00016345,0.00022235,-0.0 0019259,-0.00015285,-0.00036175,-0.00057713,0.07003626,0.02371072,0.07 263764,-0.00008826,-0.00043584,-0.00031729,-0.01235470,0.00019790,-0.0 1512641,-0.23197599,0.07249831,-0.05834554,-0.00226618,0.01046274,-0.0 0201798,-0.00017582,-0.00033606,0.00017252,-0.00002225,-0.00002267,0.0 0009434,0.00003286,0.00003706,-0.00012723,-0.00011240,-0.00027410,-0.0 0026910,-0.02973417,0.00420609,0.00295025,0.00008875,-0.00015521,-0.00 012671,0.00005952,-0.00001510,0.00007684,0.00000306,0.00000574,0.00000 621,0.00074749,-0.00027146,0.00006589,0.27694306,-0.00042054,0.0003992 1,-0.00200384,-0.00695938,0.00580069,-0.00218044,0.07177207,-0.0662907 2,0.02077822,0.02634495,-0.02437412,0.00734014,0.00031703,-0.00207069, -0.00028646,-0.00031399,-0.00054809,-0.00021206,-0.00006612,0.00016774 ,-0.00018512,-0.00041986,-0.00009927,-0.00045839,-0.00426639,0.0054836 7,-0.00020471,-0.00015440,-0.00198380,-0.00005601,0.00018364,-0.000172 06,0.00030167,-0.00007935,0.00000041,0.00007269,0.00027221,-0.00152854 ,0.00027709,-0.08588102,0.08470201,-0.00146309,-0.00126403,-0.00253721 ,-0.02845290,0.00279448,-0.01912268,-0.05730334,0.02154122,-0.05389261 ,-0.00313497,0.00389990,0.00352696,0.00056574,-0.00003467,-0.00017057, -0.00028915,-0.00064996,-0.00001903,-0.00015334,0.00036128,-0.00057704 ,-0.00016336,-0.00022272,-0.00019239,0.01713889,-0.00261620,0.00441503 ,0.00001793,0.00014573,-0.00012727,0.00001276,0.00002450,0.00002779,-0 .00004125,0.00000393,0.00003908,0.00006567,-0.00027467,0.00053302,0.07 017561,-0.02372228,0.07271116,0.00191611,-0.00179645,0.00016684,0.0017 3902,-0.00013531,-0.00018616,-0.00062186,-0.00049472,0.00011306,-0.000 32017,-0.00127043,0.00023093,-0.02028734,0.00226337,0.00603535,0.00042 097,0.00410922,0.00122495,-0.00039221,-0.00023831,-0.00052726,-0.00007 898,-0.00042502,0.00023850,-0.00000026,-0.00003064,0.00007572,-0.00031 550,0.00039794,-0.00025616,0.00050820,0.00085307,-0.00055383,0.0000076 0,0.00016384,-0.00016944,-0.00039193,0.00046318,0.00366656,0.00044044, -0.00008854,0.00005313,0.53117047,-0.00231735,0.00363896,-0.00163897,0 .00401410,-0.00189638,0.00025644,-0.00079533,-0.00006617,0.00042269,-0 .00023138,-0.00035433,-0.00012352,0.00359008,0.00202385,0.00345697,-0. 00085318,-0.00559135,-0.00297077,-0.00034088,-0.00025977,0.00009646,-0 .00057079,-0.00019000,0.00003984,0.00019293,-0.00021572,0.00017254,-0. 00007015,0.00022913,-0.00012119,0.00206534,0.00092372,-0.00018474,-0.0 0033954,0.00022797,-0.00014923,0.00079347,0.00192595,-0.00028241,-0.00 077582,-0.00014156,0.00047821,0.32275544,1.18493565,-0.00276665,0.0122 0721,-0.00566979,0.01814075,-0.00035429,-0.00110167,-0.00156504,0.0001 1822,0.00105962,0.00080243,0.00009084,0.00024352,0.00798735,0.00273538 ,0.00705367,-0.00526681,-0.00893989,-0.00533471,-0.00093784,-0.0003523 6,-0.00014043,-0.00059115,-0.00058026,0.00038647,0.00004623,-0.0000118 6,0.00025995,-0.00031980,0.00033359,-0.00021276,0.00062068,0.00066526, -0.00044907,-0.00047751,0.00007426,0.00041388,0.00317101,0.00000683,-0 .00415742,0.00034942,0.00010307,-0.00025960,0.27137599,0.23066023,0.38 268318,-0.02850838,0.04466320,-0.01642796,0.04503622,-0.00593911,-0.00 300264,-0.00338927,-0.00042557,0.00339226,-0.00764863,0.00090115,0.011 67871,0.07490241,-0.00114947,-0.01263877,-0.04861887,-0.05885257,-0.02 234685,-0.00109075,0.00008495,0.00193023,-0.00131196,-0.00093057,0.000 63559,0.00008799,0.00017069,0.00055131,0.00076579,-0.00085909,0.001246 03,-0.00542110,0.00396507,0.00389901,-0.00237740,0.00027915,0.00151515 ,-0.00000998,-0.00009775,-0.00107663,-0.00002313,-0.00006649,-0.000207 03,-0.16963844,-0.05192567,-0.08082232,0.34823316,0.03246189,-0.075406 27,0.03141998,-0.09873058,-0.00414454,0.01425709,0.00717969,0.00066807 ,-0.00622401,0.00717480,0.00050672,-0.00770555,-0.10018932,-0.01351650 ,0.01274145,0.04004238,0.07608591,0.03317744,0.00288248,0.00059168,-0. 00202151,0.00232635,0.00169360,-0.00122609,-0.00042475,-0.00040214,-0. 00140342,-0.00039387,0.00044398,-0.00104257,0.00832958,-0.00570047,-0. 00547604,0.00306941,-0.00055046,-0.00264056,-0.00019616,-0.00011032,0. 00057968,-0.00010770,0.00017483,0.00067171,-0.04537252,-0.06698641,-0. 01095209,0.02884852,0.70586916,0.01762041,-0.04204792,0.01705149,-0.04 639631,0.00555862,0.00424406,0.00451968,0.00081435,-0.00394147,0.01069 364,-0.00117715,-0.01468983,-0.05972127,-0.00016559,-0.00419845,0.0298 3233,0.04527582,0.02031719,0.00172405,0.00037529,-0.00115775,0.0019176 4,0.00110551,-0.00118237,-0.00018544,-0.00026934,-0.00066414,-0.000434 36,0.00099216,-0.00175444,0.00340340,-0.00292062,-0.00174107,0.0017163 9,-0.00019279,-0.00164706,0.00044893,-0.00019115,-0.00006688,-0.000089 56,0.00005630,0.00038572,-0.09183179,-0.03607168,-0.13974515,0.2757996 3,-0.17017697,0.42767974,-0.04862962,0.05874743,-0.02235885,0.07484380 ,0.00121398,-0.01262757,-0.00764778,-0.00090033,0.01167709,-0.00338291 ,0.00042420,0.00338735,0.04494961,0.00597456,-0.00299995,-0.02845058,- 0.04463776,-0.01637838,-0.00237582,-0.00027991,0.00151375,-0.00541334, -0.00396236,0.00389707,0.00076496,0.00086020,0.00124540,0.00008795,-0. 00016990,0.00055043,-0.00131031,0.00092895,0.00063386,-0.00108757,-0.0 0008527,0.00192772,-0.00002362,0.00006619,-0.00020652,-0.00001006,0.00 009737,-0.00107588,-0.01946807,-0.04173118,-0.03070915,-0.08123929,0.0 5363353,0.02206347,0.34818861,-0.04011383,0.07605579,-0.03322731,0.100 24202,-0.01344670,-0.01274023,-0.00717874,0.00050523,0.00770702,-0.007 17626,0.00066538,0.00622218,0.09872452,-0.00407746,-0.01426125,-0.0324 2031,-0.07545349,-0.03137723,-0.00307109,-0.00055180,0.00264176,-0.008 33000,-0.00570376,0.00548151,0.00039396,0.00044518,0.00104244,0.000425 13,-0.00040093,0.00140337,-0.00232642,0.00169286,0.00122452,-0.0028814 5,0.00058990,0.00202142,0.00010676,0.00017427,-0.00067143,0.00019728,- 0.00011084,-0.00058074,-0.03905122,-0.05832729,-0.04732795,-0.05330856 ,-0.36980768,0.05646305,-0.02895921,0.70614743,0.02989102,-0.04530278, 0.02037257,-0.05981303,0.00012421,-0.00419207,0.01070369,0.00117612,-0 .01469644,0.00452578,-0.00081434,-0.00394677,-0.04646961,-0.00558901,0 .00426449,0.01761695,0.04213094,0.01705339,0.00171948,0.00019383,-0.00 165005,0.00340634,0.00292499,-0.00174543,-0.00043382,-0.00099357,-0.00 175509,-0.00018608,0.00026914,-0.00066541,0.00192029,-0.00110649,-0.00 118309,0.00172622,-0.00037493,-0.00115884,-0.00008929,-0.00005587,0.00 038651,0.00044791,0.00019195,-0.00006539,-0.01832850,-0.02964273,0.000 09227,0.02215699,-0.05612387,-0.09200273,0.27563638,0.17013610,0.42739 444,0.00042298,-0.00410178,0.00122460,-0.02028037,-0.00227729,0.006031 90,-0.00032210,0.00127048,0.00023026,-0.00062330,0.00049490,0.00011318 ,0.00174317,0.00013808,-0.00018572,0.00191267,0.00179303,0.00016225,0. 00000754,-0.00016408,-0.00016947,0.00051147,-0.00085296,-0.00055349,-0 .00031513,-0.00039847,-0.00025615,-0.00000006,0.00003084,0.00007580,-0 .00007949,0.00042537,0.00023823,-0.00039275,0.00023792,-0.00052694,0.0 0043993,0.00008887,0.00005362,-0.00039214,-0.00046422,0.00366572,0.034 91848,-0.02428472,0.03239701,-0.01954489,0.03906951,-0.01839925,-0.169 71828,0.04517300,-0.09191077,0.53173206,0.00085140,-0.00558280,0.00297 044,-0.00360299,0.00201271,-0.00344616,0.00023102,-0.00035140,0.000123 61,0.00079360,-0.00006444,-0.00042096,-0.00398944,-0.00189938,-0.00025 589,0.00231392,0.00362912,0.00163042,0.00033906,0.00022779,0.00014938, -0.00206350,0.00092008,0.00018235,0.00007014,0.00022810,0.00012099,-0. 00019289,-0.00021592,-0.00017201,0.00057057,-0.00018848,-0.00003896,0. 00033972,-0.00025887,-0.00009708,0.00077704,-0.00014095,-0.00047860,-0 .00079846,0.00192417,0.00028594,0.02449735,-0.15673747,0.02218850,0.04 173090,-0.05816472,0.02969111,0.05173653,-0.06684325,0.03590840,-0.323 02844,1.18379025,-0.00526955,0.00893382,-0.00534121,0.00798418,-0.0027 2641,0.00706204,0.00080131,-0.00008981,0.00024449,-0.00156342,-0.00011 905,0.00105905,0.01813443,0.00036963,-0.00110124,-0.00275788,-0.012209 73,-0.00566242,-0.00047778,-0.00007473,0.00041375,0.00062326,-0.000665 91,-0.00044916,-0.00031973,-0.00033428,-0.00021291,0.00004632,0.000012 11,0.00025985,-0.00059168,0.00058028,0.00038599,-0.00093817,0.00035169 ,-0.00014058,0.00034858,-0.00010319,-0.00025873,0.00317170,-0.00000771 ,-0.00415388,0.03238879,-0.02194605,0.02045746,-0.03079320,0.04735354, 0.00000667,-0.08089059,0.01080549,-0.13982377,0.27199324,-0.23143593,0 .38327915,0.00362751,-0.00758084,0.00286280,-0.00952969,-0.00019262,0. 00132469,0.00071334,0.00010209,-0.00068412,0.00026631,0.00022105,-0.00 048287,-0.01544929,-0.00067547,0.01006739,0.00201406,0.00748926,0.0055 8845,0.00024301,0.00004370,-0.00014505,0.00022432,0.00018739,-0.000140 53,-0.00004344,-0.00002772,-0.00014751,-0.00002432,-0.00004259,0.00000 022,0.00008186,-0.00001646,0.00033294,0.00033341,-0.00005601,-0.000233 20,-0.00006526,0.00002937,0.00009077,-0.00003645,0.00000776,0.00008520 ,-0.01025596,0.00816244,-0.02034157,-0.05181791,0.04055714,-0.07748636 ,0.00904639,0.01316978,-0.00455086,0.00160128,-0.00198664,-0.00228659, 0.07377797,-0.00075629,0.00226051,-0.00097267,0.00311303,-0.00051780,- 0.00022585,-0.00022505,-0.00007101,0.00022165,-0.00001594,-0.00016893, 0.00000932,0.00225348,0.00134247,0.00016558,-0.00171093,-0.00205015,-0 .00073947,-0.00015489,-0.00006843,0.00003134,-0.00016429,-0.00009735,0 .00011315,0.00000847,0.00000687,0.00004458,-0.00001115,0.00005266,-0.0 0002045,0.00035610,-0.00002469,-0.00055851,-0.00008401,0.00008521,0.00 003927,0.00001962,0.00002051,-0.00001573,-0.00001061,-0.00002687,-0.00 001956,0.00053990,0.00757861,-0.00412937,0.05319756,-0.13303655,0.1271 4508,0.00867154,-0.02875265,0.02213631,-0.00140310,-0.00395669,0.00015 071,-0.06104845,0.15721300,-0.00323003,0.00610389,-0.00232120,0.006715 34,-0.00000890,-0.00085707,-0.00050246,-0.00005517,0.00046763,-0.00035 581,-0.00006954,0.00040199,0.01706137,0.00049685,-0.01205577,-0.001851 18,-0.00659572,-0.00378711,-0.00012754,-0.00000694,0.00029168,-0.00012 961,-0.00004894,0.00007113,0.00003246,0.00003396,0.00008867,0.00007475 ,-0.00005169,0.00003865,0.00012025,-0.00037743,-0.00039798,-0.00021608 ,-0.00002575,0.00028684,0.00002371,-0.00002886,-0.00011762,-0.00000873 ,-0.00001510,-0.00007240,-0.01197839,0.00808253,-0.01556560,-0.0856079 2,0.13910288,-0.18876052,-0.00303292,-0.00388399,0.00545571,-0.0037187 3,-0.00150943,-0.00030296,0.08616959,-0.14225049,0.21686430,0.00202190 ,-0.00748768,0.00559225,-0.01546322,0.00067047,0.01007175,0.00026731,- 0.00022083,-0.00048353,0.00071322,-0.00010178,-0.00068416,-0.00953154, 0.00018690,0.00132574,0.00362350,0.00758793,0.00286005,0.00033385,0.00 005618,-0.00023344,0.00008193,0.00001616,0.00033316,-0.00002441,0.0000 4243,0.00000006,-0.00004346,0.00002758,-0.00014751,0.00022429,-0.00018 740,-0.00014030,0.00024300,-0.00004359,-0.00014516,-0.00003641,-0.0000 0770,0.00008524,-0.00006521,-0.00002939,0.00009075,0.00159825,0.001989 44,-0.00228725,0.00906905,-0.01314432,-0.00451974,-0.05168151,-0.04051 896,-0.07729037,-0.01024281,-0.00819933,-0.02033850,-0.00124621,0.0003 7932,0.00105050,0.07362108,0.00171202,-0.00205043,0.00074295,-0.002253 74,0.00134164,-0.00016985,0.00001614,-0.00016905,-0.00000944,0.0002252 5,-0.00007099,-0.00022183,-0.00311589,-0.00052013,0.00022708,0.0007554 9,0.00226370,0.00097218,0.00008407,0.00008535,-0.00003930,-0.00035661, -0.00002448,0.00055898,0.00001116,0.00005276,0.00002047,-0.00000849,0. 00000682,-0.00004463,0.00016449,-0.00009748,-0.00011320,0.00015505,-0. 00006837,-0.00003118,0.00001063,-0.00002684,0.00001957,-0.00001967,0.0 0002052,0.00001569,0.00140474,-0.00395144,-0.00014909,-0.00863357,-0.0 2879559,-0.02210755,-0.05317624,-0.13340184,-0.12728843,-0.00057143,0. 00756599,0.00408467,-0.00037953,0.00017553,0.00037019,0.06102550,0.157 62802,-0.00186130,0.00659692,-0.00379081,0.01707585,-0.00049427,-0.012 05638,-0.00035651,0.00006954,0.00040250,-0.00050270,0.00005504,0.00046 791,0.00672011,0.00001415,-0.00085794,-0.00322721,-0.00611208,-0.00231 965,-0.00021644,0.00002565,0.00028697,0.00012089,0.00037782,-0.0003991 7,0.00007473,0.00005178,0.00003870,0.00003252,-0.00003388,0.00008876,- 0.00012983,0.00004906,0.00007120,-0.00012769,0.00000707,0.00029163,-0. 00000885,0.00001509,-0.00007242,0.00002372,0.00002877,-0.00011764,-0.0 0372096,0.00150947,-0.00030600,-0.00302684,0.00391916,0.00547670,-0.08 539308,-0.13925986,-0.18851125,-0.01196921,-0.00812033,-0.01556695,0.0 0105095,-0.00036953,-0.00024963,0.08593330,0.14240784,0.21660184,-0.00 009053,-0.00033882,0.00038264,-0.00069968,0.00003375,-0.00036272,-0.00 000194,-0.00005863,0.00008117,-0.00088580,-0.00023851,0.00034849,0.000 36023,-0.00080969,-0.00089073,0.00003190,-0.00007994,0.00015986,0.0001 8405,0.00008318,0.00006770,-0.00001095,0.00016677,0.00001328,0.0000162 1,0.00004901,-0.00002385,0.00008529,-0.00005332,0.00000675,0.00052640, -0.00015290,0.00007181,0.00014443,-0.00007866,0.00004768,-0.00066754,- 0.00009977,0.00033405,-0.00007778,0.00002431,-0.00007232,-0.19975936,- 0.32176223,-0.10736955,-0.01409635,-0.03489650,-0.02157295,-0.00226484 ,0.00020638,-0.00342383,-0.00128993,0.00172064,-0.00387369,-0.00062902 ,-0.00091827,0.00006997,-0.00008328,-0.00083040,0.00088116,0.20106734, 0.00121110,-0.00253514,0.00133623,-0.00341853,0.00058469,-0.00029101,0 .00030043,-0.00002449,-0.00017860,-0.00043365,0.00041807,0.00025387,-0 .00137028,-0.00130650,-0.00246560,0.00071726,0.00298627,0.00163623,0.0 0030654,0.00018158,0.00000075,0.00023193,0.00019725,-0.00000227,-0.000 06614,0.00011915,-0.00010412,0.00008834,-0.00016720,0.00006304,-0.0010 5285,-0.00084602,0.00011433,0.00026278,-0.00018203,0.00007105,-0.00089 470,-0.00092920,0.00049196,0.00026230,0.00006739,-0.00020063,-0.340334 73,-0.77788909,-0.25114063,-0.02367866,-0.02766034,-0.01667667,-0.0011 5097,0.00483757,-0.00413917,0.01724967,0.01538618,0.01451080,-0.000206 16,-0.00140323,-0.00009737,-0.00057413,-0.00006946,0.00041604,0.356316 53,0.92936111,0.00083325,-0.00284935,0.00148534,-0.00365089,0.00013563 ,-0.00016864,0.00047524,-0.00004782,-0.00018062,0.00073884,0.00033044, -0.00009361,-0.00202283,-0.00054695,-0.00166348,0.00113750,0.00246242, 0.00147537,0.00026432,0.00010307,-0.00001426,0.00007735,0.00016706,0.0 0001113,-0.00002144,0.00006729,-0.00005177,0.00006739,-0.00011590,0.00 007814,-0.00023181,-0.00030410,-0.00012067,0.00022092,-0.00004341,-0.0 0008409,-0.00048892,-0.00049838,-0.00025799,-0.00002077,0.00001533,-0. 00004396,-0.10649728,-0.23460288,-0.13115199,-0.02252190,-0.03023654,- 0.00086244,-0.00035431,0.00365141,-0.00323070,-0.00403790,0.00093299,0 .00103735,0.00023660,0.00020483,0.00056367,0.00027769,-0.00040063,0.00 029237,0.12936511,0.25857551,0.11817453,0.00003248,0.00007776,0.000160 83,0.00035905,0.00080991,-0.00089242,-0.00088809,0.00023791,0.00034870 ,-0.00000192,0.00005877,0.00008113,-0.00070218,-0.00003507,-0.00036305 ,-0.00008980,0.00034081,0.00038358,0.00014455,0.00007895,0.00004774,0. 00052482,0.00015435,0.00007221,0.00008530,0.00005345,0.00000673,0.0000 1616,-0.00004909,-0.00002392,-0.00001062,-0.00016695,0.00001335,0.0001 8430,-0.00008314,0.00006775,-0.00007763,-0.00002446,-0.00007253,-0.000 67008,0.00010026,0.00033606,-0.00127254,-0.00174086,-0.00385846,-0.002 26562,-0.00021629,-0.00342718,-0.01414278,0.03487786,-0.02162998,-0.20 034737,0.32215182,-0.10800403,-0.00008446,0.00083128,0.00088063,-0.000 63054,0.00091944,0.00006860,0.00066711,-0.00088060,0.00101794,0.201696 61,-0.00071762,0.00298147,-0.00163629,0.00136802,-0.00130168,0.0024637 1,0.00043378,0.00041799,-0.00025366,-0.00029994,-0.00002495,0.00017810 ,0.00341197,0.00058762,0.00028990,-0.00120836,-0.00253236,-0.00133243, -0.00026232,-0.00018199,-0.00007099,0.00105337,-0.00084410,-0.00011350 ,-0.00008836,-0.00016694,-0.00006303,0.00006613,0.00011914,0.00010393, -0.00023218,0.00019670,0.00000215,-0.00030617,0.00018109,-0.00000074,- 0.00026252,0.00006713,0.00020059,0.00089704,-0.00092845,-0.00049273,-0 .01727171,0.01535111,-0.01453263,0.00114566,0.00483730,0.00412761,0.02 365927,-0.02754868,0.01668893,0.34072814,-0.77671921,0.25187110,0.0005 7413,-0.00006807,-0.00041462,0.00020703,-0.00140249,0.00009976,0.00089 091,-0.00920747,0.00095715,-0.35680947,0.92811935,0.00113909,-0.002463 30,0.00147867,-0.00202380,0.00054569,-0.00166765,0.00073981,-0.0003301 2,-0.00009341,0.00047533,0.00004834,-0.00018046,-0.00365300,-0.0001394 8,-0.00016892,0.00083230,0.00285256,0.00148489,0.00022124,0.00004373,- 0.00008402,-0.00023257,0.00030451,-0.00012056,0.00006763,0.00011610,0. 00007828,-0.00002150,-0.00006742,-0.00005181,0.00007775,-0.00016726,0. 00001128,0.00026474,-0.00010304,-0.00001421,-0.00002042,-0.00001533,-0 .00004434,-0.00049046,0.00049862,-0.00025864,-0.00401593,-0.00095511,0 .00105651,-0.00035435,-0.00365903,-0.00323287,-0.02257738,0.03024940,- 0.00091929,-0.10713765,0.23532789,-0.13176132,0.00027698,0.00040155,0. 00029227,0.00023660,-0.00020231,0.00056395,0.00101774,-0.00094472,0.00 001091,0.13004406,-0.25948183,0.11882352,-0.00087210,0.00160500,-0.000 57184,0.00217356,-0.00020301,-0.00041180,-0.00091189,-0.00025594,0.000 54193,-0.00091432,0.00025612,0.00054252,0.00217729,0.00020390,-0.00041 277,-0.00086984,-0.00160760,-0.00057184,0.00010017,0.00004714,0.000068 22,-0.00007987,0.00011852,-0.00002257,0.00002750,0.00006117,0.00002434 ,0.00002740,-0.00006127,0.00002429,-0.00007965,-0.00011840,-0.00002219 ,0.00010012,-0.00004697,0.00006796,-0.00031257,-0.00008896,0.00015143, -0.00031035,0.00009024,0.00014898,-0.14991315,0.10417545,-0.07757730,- 0.04109345,0.02809887,-0.04567471,-0.04103575,-0.02818278,-0.04562427, -0.14973717,-0.10426165,-0.07738651,-0.00274666,-0.00286756,-0.0014400 9,-0.00274799,0.00286182,-0.00144213,0.01747094,-0.00288658,0.00513754 ,0.01747014,0.00302431,0.00513543,0.35207529,0.00112455,0.00175026,-0. 00082340,0.00448442,0.00071774,-0.00105709,-0.00055995,-0.00016398,0.0 0016080,0.00056060,-0.00016334,-0.00016034,-0.00448452,0.00071495,0.00 105481,-0.00112699,0.00175039,0.00082338,-0.00014348,-0.00007177,-0.00 027452,0.00037261,-0.00022813,0.00027455,-0.00000421,0.00011487,0.0000 0105,0.00000406,0.00011458,-0.00000107,-0.00037290,-0.00022913,-0.0002 7431,0.00014381,-0.00007169,0.00027452,-0.00033759,-0.00046658,0.00014 317,0.00033951,-0.00046574,-0.00014458,0.08906646,-0.14422950,0.069291 55,0.03087742,-0.00658848,0.02039152,-0.03095781,-0.00668647,-0.020448 72,-0.08915823,-0.14456234,-0.06931559,0.00166806,0.00150672,0.0012494 0,-0.00167349,0.00150793,-0.00125302,0.00082336,-0.13191858,0.00204077 ,-0.00068386,-0.13193200,-0.00185738,0.00003817,0.55960175,0.00060422, -0.00212550,0.00142538,-0.00276209,0.00035993,-0.00116698,0.00079682,0 .00006725,-0.00026825,0.00079680,-0.00006701,-0.00026797,-0.00275604,- 0.00036343,-0.00116803,0.00060449,0.00212447,0.00142334,0.00026080,0.0 0004357,-0.00005369,0.00012660,0.00019731,0.00000834,0.00011826,0.0000 3216,0.00003245,0.00011856,-0.00003204,0.00003258,0.00012715,-0.000196 95,0.00000867,0.00026062,-0.00004324,-0.00005394,-0.00059443,0.0003310 3,-0.00002993,-0.00059464,-0.00033148,-0.00002841,-0.07750423,0.083515 90,-0.10960835,-0.04398183,0.01566870,-0.01951281,-0.04393129,-0.01572 306,-0.01947147,-0.07732062,-0.08353870,-0.10942668,-0.00158738,-0.001 36186,-0.00033447,-0.00158660,0.00135795,-0.00033448,0.00474344,-0.001 23183,0.01479260,0.00474349,0.00141233,0.01479441,0.23931568,-0.000095 51,0.22920380||0.00000269,0.00001867,0.00000434,-0.00000133,-0.0000017 3,-0.00001647,0.00000190,-0.00001477,0.00000351,0.00000425,0.00000046, 0.00001407,-0.00003406,-0.00000696,-0.00004788,0.00001740,-0.00000256, 0.00001061,0.00000641,0.00000286,0.00000320,-0.00000542,-0.00000004,0. 00000196,-0.00000413,-0.00000417,0.00000266,-0.00000499,0.00000493,0.0 0001137,-0.00000203,0.00000244,-0.00000481,0.00000489,-0.00000144,0.00 000667,0.00001080,0.00000414,0.00000768,0.00000434,-0.00000521,0.00000 323,0.00000265,-0.00000333,-0.00000501,0.00001319,0.00001495,0.0000124 6,0.00002056,-0.00001029,0.00001980,-0.00000228,-0.00001164,-0.0000026 8,0.00000141,0.00000100,0.00000122,0.00000231,-0.00000109,0.00000259,- 0.00000736,-0.00000820,-0.00000455,-0.00001024,0.00002313,-0.00000559, -0.00002097,-0.00000116,-0.00001840|||@ WHERE THERE IS MUCH DESIRE TO LEARN, THERE OF NECESSITY WILL BE MUCH ARGUING, MUCH WRITING, MANY OPINIONS; FOR OPINION IN GOOD MEN IS BUT KNOWLEDGE IN THE MAKING. -- JOHN MILTON. Job cpu time: 0 days 0 hours 0 minutes 18.0 seconds. File lengths (MBytes): RWF= 40 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 03 13:21:35 2013.