Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9912. 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 20-Feb-2018 ****************************************** %nprocshared=7 Will use up to 7 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex2\ex2_exo_TSopt afterfeeze_B3LYP_+pop_test1.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity integral=grid= ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.23563 0.68966 0. C -1.23571 2.09599 -0.00004 C -0.3065 2.74774 0.80351 C 0.08464 2.16345 2.13692 C 0.08467 0.62248 2.13698 C -0.30632 0.03808 0.80359 H -1.83027 0.1445 -0.72608 H -1.83042 2.64103 -0.72616 H -0.1472 3.8216 0.71062 H -0.14681 -1.03575 0.71071 H -0.63401 0.25074 2.89704 H 1.07607 0.23265 2.44381 H -0.63395 2.53525 2.89703 H 1.07606 2.55333 2.4436 C 3.14915 1.39299 1.06155 C 1.41598 2.09324 -0.29379 C 1.41601 0.69241 -0.29366 H 3.00633 1.3931 2.14978 H 1.15569 2.80932 -1.04992 H 1.15572 -0.02384 -1.04962 H 4.19106 1.39299 0.71449 O 2.48505 2.55795 0.50367 O 2.48511 0.2279 0.50389 Add virtual bond connecting atoms C16 and C3 Dist= 4.05D+00. Add virtual bond connecting atoms C17 and C6 Dist= 4.05D+00. Add virtual bond connecting atoms H18 and H12 Dist= 4.29D+00. Add virtual bond connecting atoms H18 and H14 Dist= 4.29D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4063 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3907 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0853 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3907 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0853 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5074 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0896 calculate D2E/DX2 analytically ! ! R8 R(3,16) 2.1446 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.541 calculate D2E/DX2 analytically ! ! R10 R(4,13) 1.1101 calculate D2E/DX2 analytically ! ! R11 R(4,14) 1.1086 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5074 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.1101 calculate D2E/DX2 analytically ! ! R14 R(5,12) 1.1086 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0896 calculate D2E/DX2 analytically ! ! R16 R(6,17) 2.1444 calculate D2E/DX2 analytically ! ! R17 R(12,18) 2.2713 calculate D2E/DX2 analytically ! ! R18 R(14,18) 2.2712 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0976 calculate D2E/DX2 analytically ! ! R20 R(15,21) 1.0982 calculate D2E/DX2 analytically ! ! R21 R(15,22) 1.4524 calculate D2E/DX2 analytically ! ! R22 R(15,23) 1.4524 calculate D2E/DX2 analytically ! ! R23 R(16,17) 1.4008 calculate D2E/DX2 analytically ! ! R24 R(16,19) 1.0734 calculate D2E/DX2 analytically ! ! R25 R(16,22) 1.4124 calculate D2E/DX2 analytically ! ! R26 R(17,20) 1.0734 calculate D2E/DX2 analytically ! ! R27 R(17,23) 1.4124 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.9431 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.148 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.1547 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.9441 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 120.1475 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.1543 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.1875 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 120.6862 calculate D2E/DX2 analytically ! ! A9 A(2,3,16) 95.6234 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 114.8023 calculate D2E/DX2 analytically ! ! A11 A(4,3,16) 97.2326 calculate D2E/DX2 analytically ! ! A12 A(9,3,16) 98.0327 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 112.8083 calculate D2E/DX2 analytically ! ! A14 A(3,4,13) 107.932 calculate D2E/DX2 analytically ! ! A15 A(3,4,14) 109.9034 calculate D2E/DX2 analytically ! ! A16 A(5,4,13) 109.5663 calculate D2E/DX2 analytically ! ! A17 A(5,4,14) 110.5888 calculate D2E/DX2 analytically ! ! A18 A(13,4,14) 105.7648 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 112.8078 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 109.5655 calculate D2E/DX2 analytically ! ! A21 A(4,5,12) 110.5897 calculate D2E/DX2 analytically ! ! A22 A(6,5,11) 107.9308 calculate D2E/DX2 analytically ! ! A23 A(6,5,12) 109.9043 calculate D2E/DX2 analytically ! ! A24 A(11,5,12) 105.7655 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 120.1867 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 120.6865 calculate D2E/DX2 analytically ! ! A27 A(1,6,17) 95.6288 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 114.8035 calculate D2E/DX2 analytically ! ! A29 A(5,6,17) 97.2375 calculate D2E/DX2 analytically ! ! A30 A(10,6,17) 98.0203 calculate D2E/DX2 analytically ! ! A31 A(5,12,18) 122.9908 calculate D2E/DX2 analytically ! ! A32 A(4,14,18) 122.998 calculate D2E/DX2 analytically ! ! A33 A(18,15,21) 115.8996 calculate D2E/DX2 analytically ! ! A34 A(18,15,22) 108.7399 calculate D2E/DX2 analytically ! ! A35 A(18,15,23) 108.7403 calculate D2E/DX2 analytically ! ! A36 A(21,15,22) 108.2058 calculate D2E/DX2 analytically ! ! A37 A(21,15,23) 108.2061 calculate D2E/DX2 analytically ! ! A38 A(22,15,23) 106.6729 calculate D2E/DX2 analytically ! ! A39 A(3,16,17) 107.7673 calculate D2E/DX2 analytically ! ! A40 A(3,16,19) 87.8268 calculate D2E/DX2 analytically ! ! A41 A(3,16,22) 102.6289 calculate D2E/DX2 analytically ! ! A42 A(17,16,19) 131.8486 calculate D2E/DX2 analytically ! ! A43 A(17,16,22) 109.2054 calculate D2E/DX2 analytically ! ! A44 A(19,16,22) 111.2091 calculate D2E/DX2 analytically ! ! A45 A(6,17,16) 107.7681 calculate D2E/DX2 analytically ! ! A46 A(6,17,20) 87.8219 calculate D2E/DX2 analytically ! ! A47 A(6,17,23) 102.6311 calculate D2E/DX2 analytically ! ! A48 A(16,17,20) 131.8502 calculate D2E/DX2 analytically ! ! A49 A(16,17,23) 109.2053 calculate D2E/DX2 analytically ! ! A50 A(20,17,23) 111.209 calculate D2E/DX2 analytically ! ! A51 A(12,18,14) 61.4444 calculate D2E/DX2 analytically ! ! A52 A(12,18,15) 103.8211 calculate D2E/DX2 analytically ! ! A53 A(14,18,15) 103.8222 calculate D2E/DX2 analytically ! ! A54 A(15,22,16) 107.4019 calculate D2E/DX2 analytically ! ! A55 A(15,23,17) 107.4018 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0005 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 170.1681 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -170.1684 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0002 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 35.294 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) -169.2626 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,17) -66.4644 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,5) -154.642 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,10) 0.8014 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,17) 103.5996 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -35.2902 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) 169.2687 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,16) 66.4593 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) 154.6452 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) -0.796 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,16) -103.6054 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) 33.6153 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,13) -87.579 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,14) 157.5316 calculate D2E/DX2 analytically ! ! D20 D(9,3,4,5) -169.5727 calculate D2E/DX2 analytically ! ! D21 D(9,3,4,13) 69.233 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,14) -45.6564 calculate D2E/DX2 analytically ! ! D23 D(16,3,4,5) -67.2265 calculate D2E/DX2 analytically ! ! D24 D(16,3,4,13) 171.5792 calculate D2E/DX2 analytically ! ! D25 D(16,3,4,14) 56.6898 calculate D2E/DX2 analytically ! ! D26 D(2,3,16,17) -58.2647 calculate D2E/DX2 analytically ! ! D27 D(2,3,16,19) 75.2803 calculate D2E/DX2 analytically ! ! D28 D(2,3,16,22) -173.4654 calculate D2E/DX2 analytically ! ! D29 D(4,3,16,17) 63.1892 calculate D2E/DX2 analytically ! ! D30 D(4,3,16,19) -163.2658 calculate D2E/DX2 analytically ! ! D31 D(4,3,16,22) -52.0116 calculate D2E/DX2 analytically ! ! D32 D(9,3,16,17) 179.6095 calculate D2E/DX2 analytically ! ! D33 D(9,3,16,19) -46.8455 calculate D2E/DX2 analytically ! ! D34 D(9,3,16,22) 64.4088 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) 0.0052 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,11) -120.2535 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,12) 123.5443 calculate D2E/DX2 analytically ! ! D38 D(13,4,5,6) 120.2661 calculate D2E/DX2 analytically ! ! D39 D(13,4,5,11) 0.0075 calculate D2E/DX2 analytically ! ! D40 D(13,4,5,12) -116.1948 calculate D2E/DX2 analytically ! ! D41 D(14,4,5,6) -123.5325 calculate D2E/DX2 analytically ! ! D42 D(14,4,5,11) 116.2088 calculate D2E/DX2 analytically ! ! D43 D(14,4,5,12) 0.0066 calculate D2E/DX2 analytically ! ! D44 D(3,4,14,18) -98.6563 calculate D2E/DX2 analytically ! ! D45 D(5,4,14,18) 26.5424 calculate D2E/DX2 analytically ! ! D46 D(13,4,14,18) 145.0829 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,1) -33.6241 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,10) 169.5619 calculate D2E/DX2 analytically ! ! D49 D(4,5,6,17) 67.2269 calculate D2E/DX2 analytically ! ! D50 D(11,5,6,1) 87.568 calculate D2E/DX2 analytically ! ! D51 D(11,5,6,10) -69.2459 calculate D2E/DX2 analytically ! ! D52 D(11,5,6,17) -171.581 calculate D2E/DX2 analytically ! ! D53 D(12,5,6,1) -157.5419 calculate D2E/DX2 analytically ! ! D54 D(12,5,6,10) 45.6441 calculate D2E/DX2 analytically ! ! D55 D(12,5,6,17) -56.6909 calculate D2E/DX2 analytically ! ! D56 D(4,5,12,18) -26.5493 calculate D2E/DX2 analytically ! ! D57 D(6,5,12,18) 98.6501 calculate D2E/DX2 analytically ! ! D58 D(11,5,12,18) -145.0896 calculate D2E/DX2 analytically ! ! D59 D(1,6,17,16) 58.2611 calculate D2E/DX2 analytically ! ! D60 D(1,6,17,20) -75.2838 calculate D2E/DX2 analytically ! ! D61 D(1,6,17,23) 173.4631 calculate D2E/DX2 analytically ! ! D62 D(5,6,17,16) -63.194 calculate D2E/DX2 analytically ! ! D63 D(5,6,17,20) 163.2611 calculate D2E/DX2 analytically ! ! D64 D(5,6,17,23) 52.008 calculate D2E/DX2 analytically ! ! D65 D(10,6,17,16) -179.6141 calculate D2E/DX2 analytically ! ! D66 D(10,6,17,20) 46.841 calculate D2E/DX2 analytically ! ! D67 D(10,6,17,23) -64.4121 calculate D2E/DX2 analytically ! ! D68 D(5,12,18,14) 29.123 calculate D2E/DX2 analytically ! ! D69 D(5,12,18,15) -69.2851 calculate D2E/DX2 analytically ! ! D70 D(4,14,18,12) -29.1207 calculate D2E/DX2 analytically ! ! D71 D(4,14,18,15) 69.2856 calculate D2E/DX2 analytically ! ! D72 D(21,15,18,12) -148.2558 calculate D2E/DX2 analytically ! ! D73 D(21,15,18,14) 148.2582 calculate D2E/DX2 analytically ! ! D74 D(22,15,18,12) 89.6381 calculate D2E/DX2 analytically ! ! D75 D(22,15,18,14) 26.1521 calculate D2E/DX2 analytically ! ! D76 D(23,15,18,12) -26.149 calculate D2E/DX2 analytically ! ! D77 D(23,15,18,14) -89.6349 calculate D2E/DX2 analytically ! ! D78 D(18,15,22,16) -113.8422 calculate D2E/DX2 analytically ! ! D79 D(21,15,22,16) 119.493 calculate D2E/DX2 analytically ! ! D80 D(23,15,22,16) 3.2717 calculate D2E/DX2 analytically ! ! D81 D(18,15,23,17) 113.8417 calculate D2E/DX2 analytically ! ! D82 D(21,15,23,17) -119.493 calculate D2E/DX2 analytically ! ! D83 D(22,15,23,17) -3.272 calculate D2E/DX2 analytically ! ! D84 D(3,16,17,6) 0.0025 calculate D2E/DX2 analytically ! ! D85 D(3,16,17,20) 103.5024 calculate D2E/DX2 analytically ! ! D86 D(3,16,17,23) -110.7778 calculate D2E/DX2 analytically ! ! D87 D(19,16,17,6) -103.5028 calculate D2E/DX2 analytically ! ! D88 D(19,16,17,20) -0.0029 calculate D2E/DX2 analytically ! ! D89 D(19,16,17,23) 145.7169 calculate D2E/DX2 analytically ! ! D90 D(22,16,17,6) 110.7799 calculate D2E/DX2 analytically ! ! D91 D(22,16,17,20) -145.7202 calculate D2E/DX2 analytically ! ! D92 D(22,16,17,23) -0.0004 calculate D2E/DX2 analytically ! ! D93 D(3,16,22,15) 112.0865 calculate D2E/DX2 analytically ! ! D94 D(17,16,22,15) -2.0678 calculate D2E/DX2 analytically ! ! D95 D(19,16,22,15) -155.3193 calculate D2E/DX2 analytically ! ! D96 D(6,17,23,15) -112.0878 calculate D2E/DX2 analytically ! ! D97 D(16,17,23,15) 2.0684 calculate D2E/DX2 analytically ! ! D98 D(20,17,23,15) 155.3225 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 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 -1.235632 0.689655 0.000000 2 6 0 -1.235714 2.095989 -0.000042 3 6 0 -0.306496 2.747742 0.803508 4 6 0 0.084641 2.163450 2.136919 5 6 0 0.084672 0.622483 2.136984 6 6 0 -0.306321 0.038078 0.803589 7 1 0 -1.830265 0.144499 -0.726083 8 1 0 -1.830416 2.641025 -0.726159 9 1 0 -0.147198 3.821603 0.710620 10 1 0 -0.146810 -1.035751 0.710711 11 1 0 -0.634013 0.250736 2.897038 12 1 0 1.076069 0.232653 2.443814 13 1 0 -0.633954 2.535246 2.897029 14 1 0 1.076065 2.553330 2.443604 15 6 0 3.149151 1.392992 1.061548 16 6 0 1.415976 2.093243 -0.293790 17 6 0 1.416007 0.692409 -0.293655 18 1 0 3.006327 1.393096 2.149782 19 1 0 1.155693 2.809317 -1.049923 20 1 0 1.155725 -0.023841 -1.049615 21 1 0 4.191062 1.392989 0.714494 22 8 0 2.485051 2.557954 0.503669 23 8 0 2.485113 0.227898 0.503891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406334 0.000000 3 C 2.396798 1.390655 0.000000 4 C 2.912321 2.512865 1.507438 0.000000 5 C 2.512850 2.912305 2.539271 1.540967 0.000000 6 C 1.390657 2.396788 2.709664 2.539257 1.507431 7 H 1.085348 2.165396 3.382070 3.992469 3.477442 8 H 2.165391 1.085348 2.161851 3.477461 3.992451 9 H 3.390983 2.160475 1.089579 2.199443 3.510363 10 H 2.160479 3.390970 3.787998 3.510346 2.199450 11 H 2.991225 3.487130 3.274931 2.180073 1.110129 12 H 3.394855 3.845620 3.305717 2.192052 1.108594 13 H 3.487262 2.991335 2.129604 1.110125 2.180081 14 H 3.845573 3.394833 2.153877 1.108595 2.192042 15 C 4.565949 4.565985 3.720676 3.337851 3.337855 16 C 3.014531 2.667912 2.144608 2.772315 3.137542 17 C 2.667851 3.014609 2.897443 3.137545 2.772246 18 H 4.807349 4.807360 3.823914 3.021566 3.021602 19 H 3.363590 2.707381 2.361566 3.423486 4.010699 20 H 2.707278 3.363668 3.640581 4.010668 3.423347 21 H 5.518531 5.518575 4.698011 4.413570 4.413570 22 O 4.193770 3.783018 2.814011 2.930035 3.489353 23 O 3.782997 4.193837 3.772594 3.489328 2.929984 6 7 8 9 10 6 C 0.000000 7 H 2.161857 0.000000 8 H 3.382060 2.496526 0.000000 9 H 3.788011 4.291611 2.508251 0.000000 10 H 1.089577 2.508264 4.291597 4.857354 0.000000 11 H 2.129585 3.816977 4.502490 4.215270 2.583107 12 H 2.153880 4.301488 4.929162 4.169041 2.471422 13 H 3.275009 4.502641 3.817093 2.583027 4.215367 14 H 3.305621 4.929111 4.301479 2.471462 4.168914 15 C 3.720567 5.435894 5.435952 4.109406 4.109165 16 C 2.897283 3.810848 3.320553 2.537633 3.638946 17 C 2.144413 3.320464 3.810961 3.639235 2.537259 18 H 3.823865 5.763872 5.763892 4.232441 4.232316 19 H 3.640434 4.015230 3.008321 2.412832 4.425030 20 H 2.361308 3.008180 4.015367 4.425322 2.412324 21 H 4.697891 6.315882 6.315954 4.971788 4.971511 22 O 3.772464 5.094998 4.488054 2.927178 4.459179 23 O 2.813886 4.488015 5.095095 4.459430 2.926876 11 12 13 14 15 11 H 0.000000 12 H 1.769214 0.000000 13 H 2.284510 2.903707 0.000000 14 H 2.903775 2.320677 1.769205 0.000000 15 C 4.357304 2.748584 4.357249 2.748481 0.000000 16 C 4.216476 3.327433 3.818233 2.796524 2.308937 17 C 3.818138 2.796546 4.216498 3.327337 2.308935 18 H 3.887860 2.271339 3.887741 2.271208 1.097566 19 H 5.032682 4.341859 4.342394 3.503798 3.230814 20 H 4.342191 3.503738 5.032681 4.341743 3.230816 21 H 5.417526 3.747013 5.417471 3.746921 1.098192 22 O 4.558512 3.340122 3.931524 2.397626 1.452375 23 O 3.931491 2.397651 4.558458 3.339991 1.452368 16 17 18 19 20 16 C 0.000000 17 C 1.400834 0.000000 18 H 2.998411 2.998410 0.000000 19 H 1.073427 2.262964 3.958363 0.000000 20 H 2.262973 1.073423 3.958356 2.833158 0.000000 21 H 3.034484 3.034486 1.861088 3.785844 3.785863 22 O 1.412380 2.293216 2.082861 2.060103 3.293245 23 O 2.293221 1.412387 2.082860 3.293238 2.060103 21 22 23 21 H 0.000000 22 O 2.076551 0.000000 23 O 2.076548 2.330056 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.023404 0.703247 -0.702514 2 6 0 2.023486 -0.703087 -0.702556 3 6 0 1.094268 -1.354840 0.100994 4 6 0 0.703131 -0.770548 1.434405 5 6 0 0.703100 0.770419 1.434470 6 6 0 1.094093 1.354824 0.101075 7 1 0 2.618037 1.248403 -1.428597 8 1 0 2.618188 -1.248123 -1.428673 9 1 0 0.934970 -2.428701 0.008106 10 1 0 0.934582 2.428653 0.008197 11 1 0 1.421785 1.142166 2.194524 12 1 0 -0.288297 1.160249 1.741300 13 1 0 1.421726 -1.142344 2.194515 14 1 0 -0.288293 -1.160428 1.741090 15 6 0 -2.361379 -0.000090 0.359034 16 6 0 -0.628204 -0.700341 -0.996304 17 6 0 -0.628235 0.700493 -0.996169 18 1 0 -2.218555 -0.000194 1.447268 19 1 0 -0.367921 -1.416415 -1.752437 20 1 0 -0.367953 1.416743 -1.752129 21 1 0 -3.403290 -0.000087 0.011980 22 8 0 -1.697279 -1.165052 -0.198845 23 8 0 -1.697341 1.165004 -0.198623 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000358 1.0978115 1.0231855 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 3.823679429441 1.328943996714 -1.327559294972 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 3.823679429441 1.328943996714 -1.327559294972 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 3.823679429441 1.328943996714 -1.327559294972 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 3.823679429441 1.328943996714 -1.327559294972 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 3.823834222219 -1.328642114661 -1.327638663470 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 3.823834222219 -1.328642114661 -1.327638663470 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 3.823834222219 -1.328642114661 -1.327638663470 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 3.823834222219 -1.328642114661 -1.327638663470 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 2.067866608113 -2.560276682082 0.190850770610 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 2.067866608113 -2.560276682082 0.190850770610 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 2.067866608113 -2.560276682082 0.190850770610 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 2.067866608113 -2.560276682082 0.190850770610 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 1.328724866129 -1.456124774621 2.710632383187 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 1.328724866129 -1.456124774621 2.710632383187 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 1.328724866129 -1.456124774621 2.710632383187 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 1.328724866129 -1.456124774621 2.710632383187 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 1.328666465157 1.455880835197 2.710755215386 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 1.328666465157 1.455880835197 2.710755215386 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 1.328666465157 1.455880835197 2.710755215386 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 1.328666465157 1.455880835197 2.710755215386 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 2.067536223500 2.560246190078 0.191003838427 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 2.067536223500 2.560246190078 0.191003838427 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 2.067536223500 2.560246190078 0.191003838427 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 2.067536223500 2.560246190078 0.191003838427 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 4.947373012887 2.359139466747 -2.699657314716 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 4.947373012887 2.359139466747 -2.699657314716 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 4.947658069043 -2.358610956899 -2.699800933903 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 4.947658069043 -2.358610956899 -2.699800933903 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 1.766836888784 -4.589579858205 0.015317889579 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 1.766836888784 -4.589579858205 0.015317889579 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 1.766104244126 4.589488932317 0.015489854657 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 1.766104244126 4.589488932317 0.015489854657 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 2.686784334523 2.158380771719 4.147049121590 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 2.686784334523 2.158380771719 4.147049121590 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -0.544802308136 2.192552889731 3.290579884739 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 -0.544802308136 2.192552889731 3.290579884739 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 2.686672573031 -2.158717476113 4.147032114055 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 2.686672573031 -2.158717476113 4.147032114055 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -0.544795021119 -2.192891083156 3.290183042251 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 -0.544795021119 -2.192891083156 3.290183042251 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 -4.462359675094 -0.000169798696 0.678475701940 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 42 SP 3 bf 108 - 111 -4.462359675094 -0.000169798696 0.678475701940 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 43 SP 1 bf 112 - 115 -4.462359675094 -0.000169798696 0.678475701940 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 -4.462359675094 -0.000169798696 0.678475701940 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 -1.187133666771 -1.323452616032 -1.882741935553 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 46 SP 3 bf 123 - 126 -1.187133666771 -1.323452616032 -1.882741935553 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 47 SP 1 bf 127 - 130 -1.187133666771 -1.323452616032 -1.882741935553 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 -1.187133666771 -1.323452616032 -1.882741935553 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 49 S 6 bf 137 - 137 -1.187192084161 1.323740001607 -1.882486822525 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 50 SP 3 bf 138 - 141 -1.187192084161 1.323740001607 -1.882486822525 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 51 SP 1 bf 142 - 145 -1.187192084161 1.323740001607 -1.882486822525 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 52 D 1 bf 146 - 151 -1.187192084161 1.323740001607 -1.882486822525 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 53 S 3 bf 152 - 152 -4.192461429903 -0.000366346947 2.734939930435 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 54 S 1 bf 153 - 153 -4.192461429903 -0.000366346947 2.734939930435 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 55 S 3 bf 154 - 154 -0.695270163619 -2.676636397406 -3.311626225590 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 56 S 1 bf 155 - 155 -0.695270163619 -2.676636397406 -3.311626225590 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 57 S 3 bf 156 - 156 -0.695330302926 2.677256313792 -3.311044189941 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 58 S 1 bf 157 - 157 -0.695330302926 2.677256313792 -3.311044189941 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 59 S 3 bf 158 - 158 -6.431286119935 -0.000164007448 0.022638688618 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 60 S 1 bf 159 - 159 -6.431286119935 -0.000164007448 0.022638688618 0.1612777588D+00 0.1000000000D+01 Atom O22 Shell 61 S 6 bf 160 - 160 -3.207392686730 -2.201629011720 -0.375762823348 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O22 Shell 62 SP 3 bf 161 - 164 -3.207392686730 -2.201629011720 -0.375762823348 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O22 Shell 63 SP 1 bf 165 - 168 -3.207392686730 -2.201629011720 -0.375762823348 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 64 D 1 bf 169 - 174 -3.207392686730 -2.201629011720 -0.375762823348 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 65 S 6 bf 175 - 175 -3.207509576764 2.201538702575 -0.375343304147 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O23 Shell 66 SP 3 bf 176 - 179 -3.207509576764 2.201538702575 -0.375343304147 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O23 Shell 67 SP 1 bf 180 - 183 -3.207509576764 2.201538702575 -0.375343304147 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 68 D 1 bf 184 - 189 -3.207509576764 2.201538702575 -0.375343304147 0.8000000000D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 660.4922595705 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.06D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757868. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.481853039 A.U. after 15 cycles NFock= 15 Conv=0.32D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.20D-01 1.25D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.04D-02 3.98D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.39D-04 1.65D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.80D-07 6.73D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.15D-10 2.39D-06. 60 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 3.00D-13 6.33D-08. 2 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.78D-16 1.79D-09. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 392 with 72 vectors. 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) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17043 -19.17043 -10.29325 -10.24124 -10.24071 Alpha occ. eigenvalues -- -10.18820 -10.18817 -10.18051 -10.18031 -10.16679 Alpha occ. eigenvalues -- -10.16628 -1.08807 -0.99938 -0.83508 -0.76056 Alpha occ. eigenvalues -- -0.73414 -0.73231 -0.64132 -0.61238 -0.59943 Alpha occ. eigenvalues -- -0.58712 -0.52754 -0.51145 -0.49356 -0.47095 Alpha occ. eigenvalues -- -0.44316 -0.44293 -0.43499 -0.40648 -0.39957 Alpha occ. eigenvalues -- -0.38839 -0.38588 -0.37218 -0.35579 -0.34716 Alpha occ. eigenvalues -- -0.32446 -0.31752 -0.31365 -0.27944 -0.20259 Alpha occ. eigenvalues -- -0.18388 Alpha virt. eigenvalues -- 0.00073 0.01775 0.08053 0.10705 0.11392 Alpha virt. eigenvalues -- 0.12099 0.12597 0.13278 0.14451 0.14639 Alpha virt. eigenvalues -- 0.16447 0.16839 0.17585 0.19158 0.19229 Alpha virt. eigenvalues -- 0.20308 0.22876 0.23537 0.24294 0.25297 Alpha virt. eigenvalues -- 0.30958 0.31386 0.32790 0.35850 0.43748 Alpha virt. eigenvalues -- 0.47155 0.47592 0.49324 0.51332 0.52268 Alpha virt. eigenvalues -- 0.54235 0.54442 0.55283 0.56182 0.57467 Alpha virt. eigenvalues -- 0.60550 0.61900 0.63679 0.64623 0.67782 Alpha virt. eigenvalues -- 0.68828 0.70862 0.72263 0.74507 0.77135 Alpha virt. eigenvalues -- 0.77857 0.80106 0.80766 0.81615 0.83405 Alpha virt. eigenvalues -- 0.85086 0.85167 0.85699 0.88176 0.88271 Alpha virt. eigenvalues -- 0.88865 0.89391 0.89601 0.91400 0.92472 Alpha virt. eigenvalues -- 0.94192 0.95261 1.00792 1.01484 1.02674 Alpha virt. eigenvalues -- 1.03801 1.09770 1.09869 1.12962 1.18742 Alpha virt. eigenvalues -- 1.18865 1.22328 1.23678 1.28179 1.29235 Alpha virt. eigenvalues -- 1.37842 1.37964 1.42828 1.44446 1.45101 Alpha virt. eigenvalues -- 1.48259 1.50280 1.51873 1.53107 1.62210 Alpha virt. eigenvalues -- 1.64711 1.66558 1.71387 1.73664 1.77200 Alpha virt. eigenvalues -- 1.77558 1.79562 1.85594 1.86279 1.89942 Alpha virt. eigenvalues -- 1.91559 1.93143 1.96922 1.98779 1.99394 Alpha virt. eigenvalues -- 2.00536 2.02756 2.03241 2.05747 2.10421 Alpha virt. eigenvalues -- 2.12864 2.15875 2.16381 2.21803 2.24012 Alpha virt. eigenvalues -- 2.25826 2.27019 2.30437 2.31426 2.32075 Alpha virt. eigenvalues -- 2.38542 2.40984 2.41150 2.44512 2.45770 Alpha virt. eigenvalues -- 2.48408 2.52545 2.54762 2.59563 2.62921 Alpha virt. eigenvalues -- 2.67331 2.69128 2.69857 2.70414 2.73701 Alpha virt. eigenvalues -- 2.75655 2.83403 2.84921 2.85995 2.94540 Alpha virt. eigenvalues -- 3.11854 3.14240 4.01456 4.14538 4.14963 Alpha virt. eigenvalues -- 4.25176 4.27632 4.37383 4.41238 4.46799 Alpha virt. eigenvalues -- 4.51207 4.67792 4.94098 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17043 -19.17043 -10.29325 -10.24124 -10.24071 1 1 C 1S -0.00002 0.00002 -0.00002 -0.00010 -0.00004 2 2S -0.00010 0.00008 -0.00008 -0.00017 -0.00011 3 2PX 0.00000 0.00001 0.00001 0.00007 0.00004 4 2PY -0.00001 -0.00002 0.00005 0.00002 -0.00001 5 2PZ 0.00001 -0.00003 0.00001 0.00001 -0.00003 6 3S 0.00118 -0.00081 0.00029 0.00047 -0.00133 7 3PX -0.00052 0.00029 -0.00030 -0.00004 0.00070 8 3PY -0.00022 -0.00011 -0.00026 0.00012 0.00044 9 3PZ 0.00035 -0.00015 0.00022 -0.00007 -0.00075 10 4XX 0.00000 -0.00001 -0.00001 -0.00003 0.00001 11 4YY -0.00001 0.00001 -0.00003 -0.00007 -0.00007 12 4ZZ -0.00002 0.00003 -0.00003 -0.00011 -0.00005 13 4XY 0.00000 0.00001 0.00001 -0.00002 -0.00001 14 4XZ -0.00002 0.00002 -0.00002 0.00002 0.00001 15 4YZ 0.00001 -0.00001 0.00000 0.00006 0.00007 16 2 C 1S 0.00002 0.00001 -0.00002 -0.00010 0.00004 17 2S 0.00012 0.00005 -0.00008 -0.00017 0.00011 18 2PX 0.00000 0.00001 0.00001 0.00007 -0.00004 19 2PY 0.00000 0.00002 -0.00005 -0.00002 -0.00001 20 2PZ -0.00002 -0.00002 0.00001 0.00001 0.00003 21 3S -0.00136 -0.00046 0.00029 0.00046 0.00133 22 3PX 0.00058 0.00014 -0.00030 -0.00004 -0.00070 23 3PY -0.00018 0.00016 0.00026 -0.00012 0.00044 24 3PZ -0.00037 -0.00005 0.00022 -0.00007 0.00075 25 4XX 0.00000 -0.00001 -0.00001 -0.00003 -0.00001 26 4YY 0.00001 0.00001 -0.00003 -0.00007 0.00007 27 4ZZ 0.00003 0.00002 -0.00003 -0.00011 0.00005 28 4XY 0.00000 -0.00001 -0.00001 0.00002 -0.00001 29 4XZ 0.00003 0.00002 -0.00002 0.00002 -0.00001 30 4YZ 0.00001 0.00000 0.00000 -0.00006 0.00007 31 3 C 1S -0.00002 -0.00001 0.00006 -0.00006 0.00021 32 2S -0.00014 -0.00006 0.00018 -0.00046 0.00109 33 2PX -0.00003 -0.00004 -0.00003 0.00004 0.00002 34 2PY 0.00000 -0.00001 0.00006 -0.00007 0.00013 35 2PZ 0.00001 0.00001 0.00002 -0.00005 0.00017 36 3S 0.00135 0.00039 -0.00117 0.00187 -0.00514 37 3PX 0.00013 0.00022 0.00025 -0.00102 0.00110 38 3PY 0.00063 0.00017 -0.00082 0.00045 -0.00184 39 3PZ -0.00015 -0.00032 -0.00040 -0.00009 0.00005 40 4XX 0.00004 0.00002 0.00005 -0.00003 0.00008 41 4YY 0.00000 -0.00001 0.00004 -0.00019 0.00029 42 4ZZ 0.00000 0.00001 0.00006 -0.00012 0.00021 43 4XY 0.00001 0.00002 0.00003 -0.00008 0.00014 44 4XZ -0.00002 0.00000 0.00004 0.00010 -0.00015 45 4YZ -0.00001 -0.00002 -0.00002 -0.00003 0.00007 46 4 C 1S 0.00002 -0.00001 -0.00004 -0.00011 0.00015 47 2S 0.00007 -0.00005 -0.00010 -0.00016 0.00035 48 2PX -0.00005 0.00000 0.00009 0.00013 -0.00014 49 2PY 0.00001 0.00000 -0.00007 -0.00005 -0.00002 50 2PZ -0.00005 -0.00003 0.00002 0.00021 -0.00029 51 3S -0.00060 0.00044 0.00078 -0.00016 -0.00023 52 3PX 0.00004 -0.00012 -0.00010 -0.00062 0.00159 53 3PY -0.00038 -0.00007 0.00001 0.00020 -0.00098 54 3PZ 0.00060 0.00004 -0.00057 -0.00026 0.00039 55 4XX 0.00005 0.00000 -0.00006 -0.00007 0.00011 56 4YY 0.00002 0.00000 -0.00005 -0.00011 0.00012 57 4ZZ 0.00001 -0.00002 -0.00001 -0.00011 0.00017 58 4XY 0.00000 -0.00001 0.00003 0.00001 0.00006 59 4XZ 0.00003 0.00001 -0.00003 0.00001 0.00000 60 4YZ 0.00001 -0.00001 0.00002 0.00004 0.00004 61 5 C 1S -0.00002 0.00000 -0.00004 -0.00011 -0.00015 62 2S -0.00008 -0.00003 -0.00010 -0.00016 -0.00035 63 2PX 0.00005 -0.00002 0.00009 0.00013 0.00014 64 2PY 0.00001 0.00000 0.00007 0.00005 -0.00002 65 2PZ 0.00004 -0.00004 0.00002 0.00021 0.00029 66 3S 0.00070 0.00026 0.00078 -0.00016 0.00023 67 3PX -0.00007 -0.00010 -0.00010 -0.00062 -0.00159 68 3PY -0.00035 0.00017 -0.00001 -0.00020 -0.00098 69 3PZ -0.00057 0.00020 -0.00057 -0.00026 -0.00039 70 4XX -0.00004 0.00001 -0.00006 -0.00007 -0.00011 71 4YY -0.00002 0.00000 -0.00005 -0.00011 -0.00012 72 4ZZ -0.00002 -0.00002 -0.00001 -0.00011 -0.00017 73 4XY 0.00001 0.00000 -0.00003 -0.00001 0.00006 74 4XZ -0.00003 0.00002 -0.00003 0.00001 0.00000 75 4YZ 0.00001 0.00000 -0.00002 -0.00004 0.00004 76 6 C 1S 0.00002 -0.00001 0.00006 -0.00006 -0.00021 77 2S 0.00012 -0.00010 0.00018 -0.00046 -0.00109 78 2PX 0.00002 -0.00005 -0.00003 0.00004 -0.00002 79 2PY 0.00000 0.00001 -0.00006 0.00007 0.00013 80 2PZ 0.00000 0.00002 0.00002 -0.00005 -0.00017 81 3S -0.00119 0.00074 -0.00118 0.00188 0.00514 82 3PX -0.00007 0.00025 0.00025 -0.00102 -0.00110 83 3PY 0.00056 -0.00033 0.00082 -0.00045 -0.00183 84 3PZ 0.00006 -0.00035 -0.00040 -0.00009 -0.00005 85 4XX -0.00003 0.00003 0.00005 -0.00003 -0.00008 86 4YY 0.00000 -0.00001 0.00004 -0.00019 -0.00029 87 4ZZ 0.00000 0.00001 0.00006 -0.00012 -0.00021 88 4XY 0.00001 -0.00002 -0.00003 0.00008 0.00014 89 4XZ 0.00002 0.00000 0.00004 0.00010 0.00015 90 4YZ 0.00000 0.00002 0.00002 0.00003 0.00007 91 7 H 1S 0.00000 0.00003 0.00003 0.00002 -0.00003 92 2S 0.00013 -0.00002 0.00014 -0.00020 -0.00037 93 8 H 1S 0.00000 0.00003 0.00003 0.00002 0.00003 94 2S -0.00013 0.00002 0.00014 -0.00020 0.00037 95 9 H 1S 0.00002 0.00001 -0.00001 -0.00009 0.00010 96 2S 0.00012 0.00004 -0.00027 -0.00006 -0.00003 97 10 H 1S -0.00001 0.00002 -0.00001 -0.00009 -0.00010 98 2S -0.00011 0.00007 -0.00027 -0.00006 0.00002 99 11 H 1S 0.00003 -0.00003 0.00002 0.00005 0.00012 100 2S 0.00018 -0.00008 0.00017 0.00052 0.00087 101 12 H 1S -0.00010 0.00005 -0.00008 -0.00003 -0.00016 102 2S 0.00028 -0.00039 0.00006 -0.00040 -0.00042 103 13 H 1S -0.00004 -0.00002 0.00002 0.00005 -0.00012 104 2S -0.00019 -0.00002 0.00017 0.00052 -0.00087 105 14 H 1S 0.00011 0.00002 -0.00008 -0.00003 0.00016 106 2S -0.00037 -0.00030 0.00006 -0.00040 0.00042 107 15 C 1S 0.00000 0.00002 0.99307 0.00001 0.00000 108 2S 0.00004 0.00026 0.04855 -0.00060 0.00000 109 2PX 0.00002 0.00017 0.00076 0.00006 0.00000 110 2PY -0.00038 0.00005 0.00000 0.00000 -0.00013 111 2PZ -0.00002 -0.00017 -0.00052 -0.00005 0.00000 112 3S -0.00038 -0.00275 -0.01409 0.00255 0.00000 113 3PX -0.00007 -0.00050 -0.00091 0.00117 0.00000 114 3PY 0.00103 -0.00014 0.00000 0.00000 -0.00010 115 3PZ 0.00006 0.00046 0.00027 -0.00089 0.00000 116 4XX 0.00002 0.00013 -0.00870 0.00008 0.00000 117 4YY 0.00006 0.00043 -0.00878 -0.00001 0.00000 118 4ZZ 0.00002 0.00011 -0.00871 -0.00004 0.00000 119 4XY -0.00018 0.00002 0.00000 0.00000 0.00000 120 4XZ -0.00002 -0.00011 0.00003 -0.00022 0.00000 121 4YZ 0.00017 -0.00002 0.00000 0.00000 -0.00002 122 16 C 1S 0.00001 0.00000 -0.00014 0.70210 -0.70244 123 2S 0.00016 0.00022 -0.00042 0.03470 -0.03592 124 2PX -0.00023 -0.00012 -0.00001 -0.00033 0.00027 125 2PY -0.00011 -0.00010 -0.00013 -0.00018 -0.00017 126 2PZ 0.00016 0.00010 0.00001 0.00059 -0.00072 127 3S -0.00181 -0.00118 0.00097 -0.00795 0.02201 128 3PX 0.00101 0.00029 -0.00065 -0.00011 -0.00052 129 3PY 0.00057 0.00044 0.00051 0.00066 0.00572 130 3PZ -0.00088 -0.00021 0.00075 -0.00112 0.00434 131 4XX 0.00013 0.00006 0.00006 -0.00636 0.00607 132 4YY 0.00014 -0.00002 -0.00004 -0.00638 0.00572 133 4ZZ 0.00007 0.00002 -0.00005 -0.00631 0.00596 134 4XY 0.00006 0.00007 -0.00004 0.00008 0.00006 135 4XZ -0.00008 -0.00004 -0.00016 -0.00016 0.00012 136 4YZ -0.00004 -0.00007 0.00000 0.00011 -0.00002 137 17 C 1S -0.00001 0.00000 -0.00014 0.70207 0.70247 138 2S -0.00009 0.00025 -0.00042 0.03470 0.03592 139 2PX 0.00019 -0.00018 -0.00001 -0.00033 -0.00027 140 2PY -0.00008 0.00013 0.00013 0.00018 -0.00017 141 2PZ -0.00013 0.00014 0.00001 0.00059 0.00072 142 3S 0.00142 -0.00162 0.00097 -0.00795 -0.02201 143 3PX -0.00089 0.00055 -0.00065 -0.00011 0.00052 144 3PY 0.00042 -0.00057 -0.00051 -0.00066 0.00572 145 3PZ 0.00079 -0.00044 0.00076 -0.00112 -0.00434 146 4XX -0.00011 0.00009 0.00006 -0.00636 -0.00607 147 4YY -0.00014 0.00002 -0.00004 -0.00638 -0.00572 148 4ZZ -0.00006 0.00004 -0.00005 -0.00631 -0.00596 149 4XY 0.00004 -0.00008 0.00004 -0.00008 0.00006 150 4XZ 0.00007 -0.00006 -0.00016 -0.00016 -0.00012 151 4YZ -0.00002 0.00008 0.00000 -0.00011 -0.00002 152 18 H 1S 0.00002 0.00012 -0.00008 -0.00011 0.00000 153 2S 0.00003 0.00022 0.00274 0.00000 0.00000 154 19 H 1S 0.00006 0.00011 0.00006 -0.00022 0.00016 155 2S 0.00000 0.00012 0.00033 0.00145 -0.00017 156 20 H 1S -0.00003 0.00013 0.00006 -0.00022 -0.00016 157 2S 0.00003 0.00011 0.00033 0.00145 0.00017 158 21 H 1S 0.00002 0.00017 -0.00018 -0.00010 0.00000 159 2S 0.00002 0.00011 0.00246 0.00002 0.00000 160 22 O 1S 0.79190 0.59865 -0.00008 -0.00005 0.00016 161 2S 0.02047 0.01556 -0.00007 -0.00002 0.00050 162 2PX 0.00016 0.00012 0.00008 -0.00008 0.00004 163 2PY 0.00069 0.00051 0.00000 0.00003 0.00003 164 2PZ -0.00012 -0.00007 -0.00006 0.00006 -0.00002 165 3S 0.01052 0.00774 0.00167 0.00070 -0.00466 166 3PX 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184 4XX 0.00086 185 4YY -0.00162 186 4ZZ -0.00654 187 4XY 0.00754 188 4XZ 0.00382 189 4YZ 0.00628 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.926726 0.551149 -0.044489 -0.030722 -0.021557 0.511380 2 C 0.551149 4.926663 0.511403 -0.021560 -0.030720 -0.044487 3 C -0.044489 0.511403 5.029722 0.375297 -0.035368 -0.023859 4 C -0.030722 -0.021560 0.375297 5.061510 0.339178 -0.035366 5 C -0.021557 -0.030720 -0.035368 0.339178 5.061497 0.375297 6 C 0.511380 -0.044487 -0.023859 -0.035366 0.375297 5.029771 7 H 0.368705 -0.050673 0.006255 -0.000188 0.005456 -0.053715 8 H -0.050674 0.368703 -0.053715 0.005456 -0.000188 0.006255 9 H 0.007152 -0.041430 0.363143 -0.050002 0.005444 0.000206 10 H -0.041431 0.007152 0.000206 0.005444 -0.049999 0.363140 11 H -0.006113 0.002114 0.002048 -0.032922 0.372525 -0.038349 12 H 0.003918 0.000943 0.001753 -0.030480 0.352024 -0.034007 13 H 0.002113 -0.006111 -0.038346 0.372524 -0.032921 0.002049 14 H 0.000943 0.003918 -0.034009 0.352018 -0.030481 0.001752 15 C -0.000148 -0.000148 0.000315 -0.000419 -0.000419 0.000315 16 C -0.033006 -0.034444 0.159098 -0.009647 -0.018638 -0.011952 17 C -0.034464 -0.032994 -0.011949 -0.018634 -0.009657 0.159115 18 H -0.000070 -0.000070 0.000908 0.000556 0.000555 0.000908 19 H 0.002521 -0.006346 -0.031321 0.001367 0.000292 0.001796 20 H -0.006347 0.002520 0.001796 0.000292 0.001368 -0.031337 21 H 0.000013 0.000013 -0.000132 0.000098 0.000098 -0.000132 22 O 0.000993 0.001071 -0.021070 -0.007173 0.001087 -0.000631 23 O 0.001072 0.000993 -0.000631 0.001087 -0.007172 -0.021074 7 8 9 10 11 12 1 C 0.368705 -0.050674 0.007152 -0.041431 -0.006113 0.003918 2 C -0.050673 0.368703 -0.041430 0.007152 0.002114 0.000943 3 C 0.006255 -0.053715 0.363143 0.000206 0.002048 0.001753 4 C -0.000188 0.005456 -0.050002 0.005444 -0.032922 -0.030480 5 C 0.005456 -0.000188 0.005444 -0.049999 0.372525 0.352024 6 C -0.053715 0.006255 0.000206 0.363140 -0.038349 -0.034007 7 H 0.622243 -0.007451 -0.000136 -0.007466 -0.000043 -0.000192 8 H -0.007451 0.622243 -0.007465 -0.000136 0.000006 0.000016 9 H -0.000136 -0.007465 0.610279 -0.000004 -0.000125 -0.000175 10 H -0.007466 -0.000136 -0.000004 0.610284 -0.000811 -0.000702 11 H -0.000043 0.000006 -0.000125 -0.000811 0.604325 -0.040773 12 H -0.000192 0.000016 -0.000175 -0.000702 -0.040773 0.608700 13 H 0.000006 -0.000043 -0.000811 -0.000125 -0.013179 0.004662 14 H 0.000016 -0.000192 -0.000702 -0.000175 0.004663 -0.014024 15 C 0.000000 0.000000 -0.000094 -0.000094 -0.000022 -0.000779 16 C -0.000002 0.001182 -0.014271 0.001870 0.000377 0.001399 17 C 0.001182 -0.000001 0.001869 -0.014284 0.002675 -0.012454 18 H 0.000000 0.000000 0.000011 0.000011 0.000046 -0.001633 19 H 0.000003 0.000553 -0.001369 -0.000049 0.000006 -0.000069 20 H 0.000553 0.000003 -0.000049 -0.001372 -0.000098 0.000687 21 H 0.000000 0.000000 0.000001 0.000001 -0.000002 0.000316 22 O 0.000002 -0.000032 0.001399 -0.000023 -0.000035 -0.000046 23 O -0.000032 0.000002 -0.000023 0.001401 0.000097 0.016358 13 14 15 16 17 18 1 C 0.002113 0.000943 -0.000148 -0.033006 -0.034464 -0.000070 2 C -0.006111 0.003918 -0.000148 -0.034444 -0.032994 -0.000070 3 C -0.038346 -0.034009 0.000315 0.159098 -0.011949 0.000908 4 C 0.372524 0.352018 -0.000419 -0.009647 -0.018634 0.000556 5 C -0.032921 -0.030481 -0.000419 -0.018638 -0.009657 0.000555 6 C 0.002049 0.001752 0.000315 -0.011952 0.159115 0.000908 7 H 0.000006 0.000016 0.000000 -0.000002 0.001182 0.000000 8 H -0.000043 -0.000192 0.000000 0.001182 -0.000001 0.000000 9 H -0.000811 -0.000702 -0.000094 -0.014271 0.001869 0.000011 10 H -0.000125 -0.000175 -0.000094 0.001870 -0.014284 0.000011 11 H -0.013179 0.004663 -0.000022 0.000377 0.002675 0.000046 12 H 0.004662 -0.014024 -0.000779 0.001399 -0.012454 -0.001633 13 H 0.604326 -0.040776 -0.000022 0.002674 0.000377 0.000046 14 H -0.040776 0.608715 -0.000780 -0.012457 0.001399 -0.001634 15 C -0.000022 -0.000780 4.680545 -0.052125 -0.052124 0.357232 16 C 0.002674 -0.012457 -0.052125 4.956485 0.452995 0.005197 17 C 0.000377 0.001399 -0.052124 0.452995 4.956507 0.005197 18 H 0.000046 -0.001634 0.357232 0.005197 0.005197 0.641484 19 H -0.000098 0.000687 0.005572 0.382447 -0.039912 -0.000368 20 H 0.000006 -0.000069 0.005572 -0.039909 0.382451 -0.000368 21 H -0.000002 0.000316 0.364827 0.003054 0.003053 -0.062045 22 O 0.000097 0.016361 0.246433 0.209162 -0.032244 -0.047732 23 O -0.000035 -0.000046 0.246435 -0.032244 0.209157 -0.047732 19 20 21 22 23 1 C 0.002521 -0.006347 0.000013 0.000993 0.001072 2 C -0.006346 0.002520 0.000013 0.001071 0.000993 3 C -0.031321 0.001796 -0.000132 -0.021070 -0.000631 4 C 0.001367 0.000292 0.000098 -0.007173 0.001087 5 C 0.000292 0.001368 0.000098 0.001087 -0.007172 6 C 0.001796 -0.031337 -0.000132 -0.000631 -0.021074 7 H 0.000003 0.000553 0.000000 0.000002 -0.000032 8 H 0.000553 0.000003 0.000000 -0.000032 0.000002 9 H -0.001369 -0.000049 0.000001 0.001399 -0.000023 10 H -0.000049 -0.001372 0.000001 -0.000023 0.001401 11 H 0.000006 -0.000098 -0.000002 -0.000035 0.000097 12 H -0.000069 0.000687 0.000316 -0.000046 0.016358 13 H -0.000098 0.000006 -0.000002 0.000097 -0.000035 14 H 0.000687 -0.000069 0.000316 0.016361 -0.000046 15 C 0.005572 0.005572 0.364827 0.246433 0.246435 16 C 0.382447 -0.039909 0.003054 0.209162 -0.032244 17 C -0.039912 0.382451 0.003053 -0.032244 0.209157 18 H -0.000368 -0.000368 -0.062045 -0.047732 -0.047732 19 H 0.551249 -0.001043 0.000111 -0.037954 0.002415 20 H -0.001043 0.551256 0.000111 0.002415 -0.037955 21 H 0.000111 0.000111 0.610375 -0.037525 -0.037526 22 O -0.037954 0.002415 -0.037525 8.238489 -0.040235 23 O 0.002415 -0.037955 -0.037526 -0.040235 8.238502 Mulliken charges: 1 1 C -0.107664 2 C -0.107659 3 C -0.157054 4 C -0.277712 5 C -0.277700 6 C -0.157074 7 H 0.115476 8 H 0.115479 9 H 0.127152 10 H 0.127161 11 H 0.143589 12 H 0.144557 13 H 0.143588 14 H 0.144557 15 C 0.199926 16 C 0.082755 17 C 0.082742 18 H 0.149499 19 H 0.169510 20 H 0.169517 21 H 0.154980 22 O -0.492809 23 O -0.492815 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007812 2 C 0.007820 3 C -0.029902 4 C 0.010432 5 C 0.010446 6 C -0.029913 15 C 0.504405 16 C 0.252265 17 C 0.252259 22 O -0.492809 23 O -0.492815 APT charges: 1 1 C -0.484338 2 C -0.484303 3 C -0.592978 4 C -0.861201 5 C -0.861229 6 C -0.592908 7 H 0.584563 8 H 0.584571 9 H 0.460249 10 H 0.460184 11 H 0.546145 12 H 0.334928 13 H 0.546156 14 H 0.334903 15 C -0.539869 16 C -0.365249 17 C -0.365173 18 H 0.319972 19 H 0.517987 20 H 0.517965 21 H 0.630585 22 O -0.345470 23 O -0.345491 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.100225 2 C 0.100269 3 C -0.132729 4 C 0.019858 5 C 0.019845 6 C -0.132725 15 C 0.410688 16 C 0.152737 17 C 0.152792 22 O -0.345470 23 O -0.345491 Electronic spatial extent (au): = 1390.8451 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3103 Y= 0.0000 Z= -0.2098 Tot= 0.3746 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8581 YY= -66.1585 ZZ= -61.7284 XY= -0.0001 XZ= -2.6012 YZ= -0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2764 YY= -1.5769 ZZ= 2.8533 XY= -0.0001 XZ= -2.6012 YZ= -0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -34.8801 YYY= 0.0012 ZZZ= -2.9496 XYY= 5.2689 XXY= -0.0025 XXZ= 1.4957 XZZ= -3.9424 YZZ= -0.0008 YYZ= -5.0907 XYZ= 0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -927.5966 YYYY= -454.7200 ZZZZ= -407.1473 XXXY= 0.0020 XXXZ= -19.5293 YYYX= -0.0036 YYYZ= -0.0028 ZZZX= 0.3708 ZZZY= 0.0030 XXYY= -253.5511 XXZZ= -216.4312 YYZZ= -137.9511 XXYZ= -0.0015 YYXZ= -3.5037 ZZXY= 0.0000 N-N= 6.604922595705D+02 E-N=-2.486038525593D+03 KE= 4.958095316578D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.170435 29.026810 2 O -19.170431 29.026988 3 O -10.293255 15.889667 4 O -10.241237 15.882508 5 O -10.240709 15.893946 6 O -10.188199 15.891614 7 O -10.188175 15.884871 8 O -10.180507 15.882655 9 O -10.180310 15.889293 10 O -10.166793 15.876190 11 O -10.166281 15.886106 12 O -1.088071 2.283553 13 O -0.999382 2.767634 14 O -0.835082 1.394712 15 O -0.760560 1.677552 16 O -0.734135 1.497478 17 O -0.732313 1.513683 18 O -0.641317 1.900765 19 O -0.612375 1.610823 20 O -0.599430 1.542421 21 O -0.587122 1.401532 22 O -0.527544 1.247152 23 O -0.511450 1.103902 24 O -0.493561 1.049530 25 O -0.470951 1.359544 26 O -0.443155 1.027720 27 O -0.442928 1.608621 28 O -0.434992 1.690085 29 O -0.406476 1.392600 30 O -0.399568 1.219059 31 O -0.388388 1.812009 32 O -0.385875 1.223230 33 O -0.372177 1.422787 34 O -0.355790 1.384949 35 O -0.347157 2.473995 36 O -0.324461 1.482224 37 O -0.317522 1.405698 38 O -0.313652 1.774080 39 O -0.279437 1.502693 40 O -0.202590 1.352055 41 O -0.183879 1.752034 42 V 0.000725 1.510731 43 V 0.017752 1.637692 44 V 0.080534 0.954761 45 V 0.107047 1.041251 46 V 0.113919 1.991237 47 V 0.120988 0.961871 48 V 0.125971 1.514147 49 V 0.132780 1.334276 50 V 0.144510 1.274054 51 V 0.146387 1.254236 52 V 0.164471 1.924971 53 V 0.168393 1.646761 54 V 0.175845 1.299163 55 V 0.191582 1.262883 56 V 0.192288 1.997533 57 V 0.203077 1.233121 58 V 0.228764 1.228905 59 V 0.235375 1.167268 60 V 0.242941 1.427145 61 V 0.252970 1.464709 62 V 0.309579 1.689281 63 V 0.313856 1.508014 64 V 0.327896 1.919421 65 V 0.358497 2.545056 66 V 0.437479 1.981488 67 V 0.471547 1.808748 68 V 0.475921 1.813621 69 V 0.493244 1.677233 70 V 0.513320 2.067572 71 V 0.522682 1.954603 72 V 0.542354 2.476026 73 V 0.544418 1.920931 74 V 0.552830 1.951704 75 V 0.561822 2.276976 76 V 0.574673 2.142311 77 V 0.605496 2.269717 78 V 0.618995 1.980572 79 V 0.636787 1.989854 80 V 0.646228 2.490680 81 V 0.677817 2.473514 82 V 0.688278 2.500588 83 V 0.708621 2.479209 84 V 0.722634 2.480954 85 V 0.745067 2.569267 86 V 0.771350 2.526642 87 V 0.778570 2.228512 88 V 0.801058 2.668523 89 V 0.807655 2.458891 90 V 0.816148 2.575343 91 V 0.834046 2.514362 92 V 0.850860 2.703829 93 V 0.851670 2.261045 94 V 0.856992 2.778666 95 V 0.881764 2.806136 96 V 0.882713 2.626996 97 V 0.888654 2.727631 98 V 0.893910 2.460800 99 V 0.896012 2.577723 100 V 0.913998 2.683340 101 V 0.924718 2.584037 102 V 0.941923 2.582411 103 V 0.952607 2.695593 104 V 1.007917 2.239721 105 V 1.014836 2.432076 106 V 1.026742 2.835771 107 V 1.038011 2.336645 108 V 1.097699 3.176096 109 V 1.098686 2.941503 110 V 1.129618 2.461341 111 V 1.187424 2.701367 112 V 1.188654 3.037371 113 V 1.223279 2.411686 114 V 1.236776 2.496368 115 V 1.281795 2.619736 116 V 1.292347 2.575718 117 V 1.378419 2.658494 118 V 1.379637 2.833220 119 V 1.428279 2.612385 120 V 1.444464 2.590123 121 V 1.451011 2.633000 122 V 1.482587 2.611932 123 V 1.502801 2.854327 124 V 1.518734 2.814997 125 V 1.531069 2.760497 126 V 1.622099 2.793451 127 V 1.647110 2.765041 128 V 1.665579 2.877726 129 V 1.713869 2.911152 130 V 1.736638 2.905693 131 V 1.771995 2.929538 132 V 1.775582 3.074907 133 V 1.795616 3.099221 134 V 1.855941 3.224059 135 V 1.862791 3.107633 136 V 1.899416 3.317459 137 V 1.915594 3.229664 138 V 1.931430 3.860268 139 V 1.969224 3.391331 140 V 1.987793 3.402592 141 V 1.993940 3.617333 142 V 2.005364 3.415382 143 V 2.027562 3.666283 144 V 2.032410 3.533187 145 V 2.057471 3.452238 146 V 2.104206 3.471019 147 V 2.128637 3.540847 148 V 2.158749 3.709477 149 V 2.163812 3.695967 150 V 2.218028 3.479200 151 V 2.240122 3.497976 152 V 2.258257 3.596304 153 V 2.270193 3.522916 154 V 2.304371 3.965371 155 V 2.314262 3.629618 156 V 2.320753 3.612393 157 V 2.385422 3.744573 158 V 2.409843 3.826021 159 V 2.411499 3.714467 160 V 2.445120 3.898538 161 V 2.457696 3.856376 162 V 2.484083 3.901065 163 V 2.525449 3.951462 164 V 2.547623 4.029990 165 V 2.595629 4.300153 166 V 2.629212 4.423044 167 V 2.673312 4.227668 168 V 2.691279 4.250871 169 V 2.698567 4.367726 170 V 2.704140 4.335444 171 V 2.737009 4.261355 172 V 2.756545 4.301665 173 V 2.834028 4.415865 174 V 2.849206 4.641296 175 V 2.859950 4.635436 176 V 2.945400 4.770600 177 V 3.118541 4.888271 178 V 3.142404 4.867344 179 V 4.014556 10.856302 180 V 4.145383 10.684797 181 V 4.149627 10.153391 182 V 4.251756 10.325635 183 V 4.276317 10.302833 184 V 4.373831 10.564951 185 V 4.412383 10.414685 186 V 4.467987 10.422202 187 V 4.512067 10.458668 188 V 4.677922 10.784313 189 V 4.940978 11.864976 Total kinetic energy from orbitals= 4.958095316578D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 194.522 0.001 175.148 -1.194 0.000 128.425 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.018769196 0.018673993 0.000428658 2 6 -0.018762619 -0.018676795 0.000431306 3 6 0.019797264 -0.001100910 -0.007020719 4 6 0.000897835 0.008984592 0.012534088 5 6 0.000889996 -0.008982245 0.012541915 6 6 0.019804355 0.001095718 -0.007025920 7 1 0.000354260 -0.000822006 -0.002243501 8 1 0.000353604 0.000822479 -0.002242985 9 1 -0.004465169 0.000256890 0.000200307 10 1 -0.004474592 -0.000260639 0.000207939 11 1 0.004648458 0.001710480 -0.004546212 12 1 -0.008484344 0.000240318 -0.003086734 13 1 0.004645612 -0.001711190 -0.004545929 14 1 -0.008485161 -0.000238961 -0.003085845 15 6 -0.021050124 -0.000000988 -0.021550780 16 6 0.001356011 0.021246228 0.022356768 17 6 0.001347418 -0.021235622 0.022365321 18 1 0.007452487 -0.000000237 -0.001847138 19 1 0.003592310 -0.005364996 -0.009558247 20 1 0.003600042 0.005364809 -0.009567955 21 1 0.000675044 0.000000668 0.008315374 22 8 0.007539682 -0.017451202 -0.001527982 23 8 0.007536830 0.017449615 -0.001531727 ------------------------------------------------------------------- Cartesian Forces: Max 0.022365321 RMS 0.010076555 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015320884 RMS 0.003644974 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04346 0.00052 0.00057 0.00209 0.00370 Eigenvalues --- 0.00736 0.01351 0.01369 0.01493 0.01591 Eigenvalues --- 0.01864 0.01978 0.02291 0.02366 0.02510 Eigenvalues --- 0.02913 0.03108 0.03317 0.03321 0.03727 Eigenvalues --- 0.04193 0.04291 0.04731 0.05018 0.05281 Eigenvalues --- 0.05302 0.05453 0.05786 0.06217 0.06466 Eigenvalues --- 0.08244 0.08438 0.08848 0.09479 0.11215 Eigenvalues --- 0.11795 0.12189 0.12733 0.15493 0.16233 Eigenvalues --- 0.16925 0.18887 0.23094 0.23915 0.25539 Eigenvalues --- 0.26083 0.27579 0.28273 0.29851 0.30386 Eigenvalues --- 0.31019 0.32082 0.33255 0.33973 0.35164 Eigenvalues --- 0.35183 0.36042 0.36146 0.38803 0.38926 Eigenvalues --- 0.40718 0.40997 0.43347 Eigenvectors required to have negative eigenvalues: R8 R16 D91 D89 D98 1 0.55205 0.55202 -0.18647 0.18644 0.13884 D95 R23 D85 D87 D8 1 -0.13882 -0.13838 -0.11771 0.11769 -0.11477 RFO step: Lambda0=4.426976422D-03 Lambda=-1.42280250D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.696 Iteration 1 RMS(Cart)= 0.03191809 RMS(Int)= 0.00050433 Iteration 2 RMS(Cart)= 0.00052619 RMS(Int)= 0.00021441 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00021441 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65759 -0.01365 0.00000 -0.00167 -0.00219 2.65540 R2 2.62796 0.01532 0.00000 -0.00358 -0.00382 2.62414 R3 2.05101 0.00172 0.00000 0.00359 0.00359 2.05460 R4 2.62796 0.01532 0.00000 -0.00358 -0.00382 2.62413 R5 2.05101 0.00172 0.00000 0.00359 0.00359 2.05460 R6 2.84865 0.00304 0.00000 0.00833 0.00846 2.85710 R7 2.05901 -0.00042 0.00000 -0.00086 -0.00086 2.05815 R8 4.05272 0.00080 0.00000 0.17507 0.17523 4.22795 R9 2.91201 0.00338 0.00000 0.02077 0.02069 2.93270 R10 2.09783 -0.00669 0.00000 -0.01456 -0.01456 2.08327 R11 2.09494 -0.00749 0.00000 -0.01618 -0.01603 2.07891 R12 2.84863 0.00305 0.00000 0.00834 0.00847 2.85710 R13 2.09784 -0.00669 0.00000 -0.01457 -0.01457 2.08327 R14 2.09494 -0.00749 0.00000 -0.01618 -0.01603 2.07891 R15 2.05900 -0.00042 0.00000 -0.00085 -0.00085 2.05815 R16 4.05235 0.00081 0.00000 0.17513 0.17530 4.22765 R17 4.29221 0.00202 0.00000 0.05763 0.05769 4.34990 R18 4.29196 0.00202 0.00000 0.05763 0.05769 4.34965 R19 2.07410 -0.00233 0.00000 -0.00114 -0.00142 2.07268 R20 2.07528 -0.00199 0.00000 0.00038 0.00038 2.07566 R21 2.74459 -0.01321 0.00000 -0.03748 -0.03753 2.70706 R22 2.74458 -0.01321 0.00000 -0.03747 -0.03752 2.70705 R23 2.64719 0.00406 0.00000 -0.01754 -0.01700 2.63020 R24 2.02848 0.00228 0.00000 0.00378 0.00378 2.03226 R25 2.66901 -0.00857 0.00000 -0.02611 -0.02631 2.64270 R26 2.02847 0.00229 0.00000 0.00378 0.00378 2.03226 R27 2.66903 -0.00857 0.00000 -0.02612 -0.02631 2.64271 A1 2.05850 -0.00022 0.00000 0.00588 0.00564 2.06414 A2 2.09698 -0.00005 0.00000 -0.00221 -0.00236 2.09462 A3 2.11455 -0.00009 0.00000 -0.00848 -0.00857 2.10598 A4 2.05851 -0.00022 0.00000 0.00588 0.00564 2.06416 A5 2.09697 -0.00005 0.00000 -0.00220 -0.00236 2.09461 A6 2.11454 -0.00009 0.00000 -0.00848 -0.00857 2.10597 A7 2.09767 -0.00051 0.00000 0.00063 0.00113 2.09880 A8 2.10637 -0.00134 0.00000 -0.01238 -0.01280 2.09357 A9 1.66894 0.00669 0.00000 0.03132 0.03109 1.70003 A10 2.00368 0.00024 0.00000 0.01006 0.01000 2.01368 A11 1.69703 -0.00309 0.00000 -0.03395 -0.03402 1.66301 A12 1.71099 0.00004 0.00000 0.00499 0.00550 1.71649 A13 1.96888 -0.00115 0.00000 -0.00095 -0.00131 1.96756 A14 1.88377 0.00038 0.00000 -0.00509 -0.00513 1.87864 A15 1.91818 -0.00015 0.00000 0.00339 0.00378 1.92196 A16 1.91229 0.00039 0.00000 -0.00331 -0.00303 1.90926 A17 1.93014 0.00093 0.00000 0.00725 0.00706 1.93720 A18 1.84594 -0.00035 0.00000 -0.00170 -0.00183 1.84412 A19 1.96887 -0.00116 0.00000 -0.00094 -0.00131 1.96756 A20 1.91228 0.00039 0.00000 -0.00330 -0.00302 1.90926 A21 1.93015 0.00093 0.00000 0.00724 0.00705 1.93721 A22 1.88375 0.00038 0.00000 -0.00509 -0.00513 1.87862 A23 1.91819 -0.00015 0.00000 0.00339 0.00378 1.92197 A24 1.84596 -0.00035 0.00000 -0.00170 -0.00183 1.84413 A25 2.09765 -0.00051 0.00000 0.00062 0.00112 2.09878 A26 2.10638 -0.00134 0.00000 -0.01238 -0.01280 2.09358 A27 1.66904 0.00668 0.00000 0.03130 0.03107 1.70011 A28 2.00370 0.00024 0.00000 0.01005 0.01000 2.01370 A29 1.69712 -0.00309 0.00000 -0.03397 -0.03403 1.66308 A30 1.71078 0.00004 0.00000 0.00506 0.00556 1.71634 A31 2.14659 -0.00067 0.00000 0.00471 0.00485 2.15144 A32 2.14672 -0.00067 0.00000 0.00470 0.00484 2.15156 A33 2.02283 -0.00537 0.00000 -0.05675 -0.05655 1.96628 A34 1.89787 -0.00031 0.00000 0.00782 0.00758 1.90545 A35 1.89788 -0.00031 0.00000 0.00782 0.00758 1.90546 A36 1.88855 0.00115 0.00000 0.01768 0.01732 1.90587 A37 1.88855 0.00115 0.00000 0.01768 0.01732 1.90587 A38 1.86179 0.00452 0.00000 0.01074 0.01080 1.87259 A39 1.88089 -0.00063 0.00000 -0.00869 -0.00864 1.87226 A40 1.53287 0.00303 0.00000 0.00500 0.00433 1.53720 A41 1.79121 0.00538 0.00000 0.01994 0.01979 1.81100 A42 2.30119 -0.00510 0.00000 -0.03761 -0.03740 2.26379 A43 1.90599 -0.00242 0.00000 -0.00155 -0.00170 1.90429 A44 1.94097 0.00391 0.00000 0.03389 0.03379 1.97476 A45 1.88091 -0.00063 0.00000 -0.00868 -0.00863 1.87228 A46 1.53278 0.00303 0.00000 0.00503 0.00437 1.53715 A47 1.79125 0.00538 0.00000 0.01993 0.01978 1.81103 A48 2.30122 -0.00511 0.00000 -0.03763 -0.03742 2.26380 A49 1.90599 -0.00242 0.00000 -0.00155 -0.00170 1.90429 A50 1.94096 0.00391 0.00000 0.03389 0.03379 1.97475 A51 1.07241 -0.00008 0.00000 -0.00572 -0.00590 1.06651 A52 1.81202 -0.00010 0.00000 -0.00099 -0.00101 1.81101 A53 1.81204 -0.00010 0.00000 -0.00100 -0.00102 1.81102 A54 1.87452 0.00011 0.00000 -0.00452 -0.00452 1.87000 A55 1.87451 0.00011 0.00000 -0.00452 -0.00452 1.87000 D1 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D2 2.96999 -0.00234 0.00000 -0.03190 -0.03216 2.93783 D3 -2.97000 0.00234 0.00000 0.03191 0.03217 -2.93783 D4 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D5 0.61600 0.00369 0.00000 -0.00944 -0.00926 0.60674 D6 -2.95419 -0.00062 0.00000 -0.01164 -0.01134 -2.96553 D7 -1.16002 0.00334 0.00000 0.01119 0.01150 -1.14852 D8 -2.69901 0.00134 0.00000 -0.04101 -0.04099 -2.74000 D9 0.01399 -0.00297 0.00000 -0.04321 -0.04308 -0.02909 D10 1.80815 0.00098 0.00000 -0.02038 -0.02024 1.78792 D11 -0.61593 -0.00369 0.00000 0.00943 0.00925 -0.60668 D12 2.95430 0.00061 0.00000 0.01159 0.01130 2.96559 D13 1.15993 -0.00333 0.00000 -0.01117 -0.01148 1.14845 D14 2.69907 -0.00134 0.00000 0.04100 0.04098 2.74005 D15 -0.01389 0.00297 0.00000 0.04316 0.04303 0.02914 D16 -1.80825 -0.00098 0.00000 0.02040 0.02025 -1.78800 D17 0.58670 0.00322 0.00000 -0.01120 -0.01101 0.57568 D18 -1.52854 0.00320 0.00000 -0.00294 -0.00290 -1.53144 D19 2.74944 0.00349 0.00000 0.00010 0.00011 2.74956 D20 -2.95960 -0.00120 0.00000 -0.01836 -0.01821 -2.97781 D21 1.20834 -0.00122 0.00000 -0.01010 -0.01010 1.19825 D22 -0.79685 -0.00093 0.00000 -0.00706 -0.00709 -0.80394 D23 -1.17332 -0.00265 0.00000 -0.02742 -0.02699 -1.20032 D24 2.99462 -0.00267 0.00000 -0.01916 -0.01888 2.97574 D25 0.98942 -0.00238 0.00000 -0.01612 -0.01587 0.97355 D26 -1.01691 0.00249 0.00000 0.01742 0.01717 -0.99974 D27 1.31389 -0.00195 0.00000 -0.02336 -0.02343 1.29046 D28 -3.02754 0.00299 0.00000 0.01346 0.01352 -3.01403 D29 1.10286 0.00276 0.00000 0.01806 0.01766 1.12052 D30 -2.84953 -0.00168 0.00000 -0.02273 -0.02293 -2.87246 D31 -0.90777 0.00326 0.00000 0.01410 0.01401 -0.89377 D32 3.13478 0.00234 0.00000 0.02200 0.02169 -3.12672 D33 -0.81761 -0.00211 0.00000 -0.01878 -0.01891 -0.83651 D34 1.12414 0.00284 0.00000 0.01804 0.01803 1.14218 D35 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D36 -2.09882 0.00001 0.00000 0.00937 0.00942 -2.08940 D37 2.15625 -0.00034 0.00000 0.00920 0.00935 2.16561 D38 2.09904 -0.00001 0.00000 -0.00938 -0.00943 2.08961 D39 0.00013 0.00000 0.00000 -0.00001 -0.00001 0.00012 D40 -2.02798 -0.00035 0.00000 -0.00018 -0.00008 -2.02806 D41 -2.15605 0.00034 0.00000 -0.00921 -0.00936 -2.16541 D42 2.02823 0.00035 0.00000 0.00017 0.00006 2.02829 D43 0.00012 0.00000 0.00000 -0.00001 -0.00001 0.00011 D44 -1.72188 0.00041 0.00000 -0.02537 -0.02539 -1.74727 D45 0.46325 -0.00052 0.00000 -0.01903 -0.01928 0.44397 D46 2.53217 0.00023 0.00000 -0.02015 -0.02024 2.51193 D47 -0.58685 -0.00322 0.00000 0.01120 0.01102 -0.57584 D48 2.95941 0.00120 0.00000 0.01840 0.01825 2.97766 D49 1.17333 0.00265 0.00000 0.02739 0.02697 1.20030 D50 1.52835 -0.00320 0.00000 0.00295 0.00291 1.53127 D51 -1.20857 0.00123 0.00000 0.01015 0.01015 -1.19842 D52 -2.99465 0.00267 0.00000 0.01914 0.01886 -2.97579 D53 -2.74963 -0.00349 0.00000 -0.00009 -0.00010 -2.74972 D54 0.79664 0.00094 0.00000 0.00711 0.00713 0.80377 D55 -0.98944 0.00238 0.00000 0.01611 0.01585 -0.97359 D56 -0.46337 0.00052 0.00000 0.01904 0.01929 -0.44408 D57 1.72177 -0.00041 0.00000 0.02538 0.02540 1.74716 D58 -2.53229 -0.00023 0.00000 0.02015 0.02025 -2.51204 D59 1.01685 -0.00249 0.00000 -0.01741 -0.01716 0.99969 D60 -1.31395 0.00196 0.00000 0.02337 0.02344 -1.29051 D61 3.02750 -0.00299 0.00000 -0.01345 -0.01351 3.01400 D62 -1.10294 -0.00276 0.00000 -0.01804 -0.01764 -1.12059 D63 2.84944 0.00168 0.00000 0.02275 0.02296 2.87240 D64 0.90771 -0.00326 0.00000 -0.01407 -0.01399 0.89372 D65 -3.13486 -0.00233 0.00000 -0.02199 -0.02168 3.12665 D66 0.81753 0.00211 0.00000 0.01880 0.01892 0.83645 D67 -1.12420 -0.00284 0.00000 -0.01803 -0.01802 -1.14223 D68 0.50829 -0.00079 0.00000 -0.02368 -0.02382 0.48447 D69 -1.20925 -0.00071 0.00000 -0.02208 -0.02218 -1.23143 D70 -0.50825 0.00079 0.00000 0.02368 0.02382 -0.48443 D71 1.20926 0.00071 0.00000 0.02210 0.02220 1.23146 D72 -2.58755 -0.00006 0.00000 -0.00313 -0.00322 -2.59078 D73 2.58759 0.00006 0.00000 0.00313 0.00322 2.59082 D74 1.56448 0.00246 0.00000 0.00747 0.00742 1.57190 D75 0.45644 0.00257 0.00000 0.01372 0.01387 0.47031 D76 -0.45639 -0.00257 0.00000 -0.01373 -0.01387 -0.47026 D77 -1.56442 -0.00246 0.00000 -0.00747 -0.00743 -1.57185 D78 -1.98692 -0.00038 0.00000 0.00157 0.00166 -1.98526 D79 2.08555 0.00575 0.00000 0.05533 0.05565 2.14119 D80 0.05710 0.00152 0.00000 0.02047 0.02051 0.07761 D81 1.98691 0.00038 0.00000 -0.00157 -0.00166 1.98525 D82 -2.08555 -0.00575 0.00000 -0.05533 -0.05565 -2.14119 D83 -0.05711 -0.00152 0.00000 -0.02047 -0.02050 -0.07761 D84 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00004 D85 1.80646 0.00098 0.00000 -0.02188 -0.02157 1.78489 D86 -1.93344 -0.00478 0.00000 -0.01811 -0.01786 -1.95130 D87 -1.80646 -0.00098 0.00000 0.02192 0.02161 -1.78486 D88 -0.00005 0.00000 0.00000 0.00005 0.00005 -0.00001 D89 2.54324 -0.00576 0.00000 0.00381 0.00375 2.54699 D90 1.93347 0.00478 0.00000 0.01811 0.01785 1.95133 D91 -2.54330 0.00576 0.00000 -0.00377 -0.00371 -2.54700 D92 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D93 1.95628 0.00008 0.00000 -0.01350 -0.01347 1.94281 D94 -0.03609 -0.00082 0.00000 -0.01265 -0.01256 -0.04865 D95 -2.71083 0.00651 0.00000 0.00814 0.00839 -2.70244 D96 -1.95630 -0.00008 0.00000 0.01349 0.01346 -1.94284 D97 0.03610 0.00082 0.00000 0.01265 0.01256 0.04866 D98 2.71089 -0.00651 0.00000 -0.00818 -0.00843 2.70246 Item Value Threshold Converged? Maximum Force 0.015321 0.000450 NO RMS Force 0.003645 0.000300 NO Maximum Displacement 0.121766 0.001800 NO RMS Displacement 0.031921 0.001200 NO Predicted change in Energy=-4.925906D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.284718 0.690227 0.024672 2 6 0 -1.284793 2.095402 0.024627 3 6 0 -0.347495 2.753117 0.810236 4 6 0 0.077820 2.168924 2.138284 5 6 0 0.077841 0.617007 2.138359 6 6 0 -0.347336 0.032681 0.810327 7 1 0 -1.868920 0.146338 -0.713570 8 1 0 -1.869062 2.639177 -0.713648 9 1 0 -0.211575 3.828937 0.708583 10 1 0 -0.211246 -1.043120 0.708715 11 1 0 -0.625064 0.250992 2.904706 12 1 0 1.063537 0.222900 2.427026 13 1 0 -0.625001 2.535000 2.904678 14 1 0 1.063539 2.563081 2.426808 15 6 0 3.171937 1.392995 1.052817 16 6 0 1.477226 2.088757 -0.300932 17 6 0 1.477256 0.696917 -0.300807 18 1 0 3.024838 1.393091 2.139725 19 1 0 1.206837 2.775709 -1.082936 20 1 0 1.206895 0.009807 -1.082679 21 1 0 4.233143 1.392997 0.769422 22 8 0 2.534506 2.546632 0.491657 23 8 0 2.534563 0.239231 0.491862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405175 0.000000 3 C 2.398127 1.388632 0.000000 4 C 2.917260 2.515882 1.511914 0.000000 5 C 2.515869 2.917240 2.551036 1.551917 0.000000 6 C 1.388634 2.398118 2.720436 2.551031 1.511913 7 H 1.087249 2.164484 3.381127 4.001715 3.484954 8 H 2.164481 1.087249 2.156472 3.484967 4.001692 9 H 3.386867 2.150519 1.089126 2.209850 3.527678 10 H 2.150524 3.386858 3.800038 3.527669 2.209858 11 H 2.987083 3.483095 3.274825 2.181722 1.102420 12 H 3.391755 3.846095 3.317683 2.200459 1.100112 13 H 3.483224 2.987184 2.123976 1.102420 2.181726 14 H 3.846056 3.391734 2.154166 1.100113 2.200456 15 C 4.627390 4.627418 3.780896 3.369550 3.369568 16 C 3.112915 2.781148 2.237337 2.813279 3.174030 17 C 2.781094 3.112971 2.965146 3.174018 2.813232 18 H 4.851777 4.851783 3.871672 3.047431 3.047474 19 H 3.432765 2.810291 2.449604 3.466861 4.038733 20 H 2.810220 3.432833 3.677636 4.038712 3.466776 21 H 5.612070 5.612104 4.778476 4.443259 4.443273 22 O 4.272094 3.874115 2.906898 2.981502 3.531328 23 O 3.874090 4.272138 3.837609 3.531290 2.981468 6 7 8 9 10 6 C 0.000000 7 H 2.156478 0.000000 8 H 3.381119 2.492839 0.000000 9 H 3.800045 4.281454 2.487073 0.000000 10 H 1.089125 2.487085 4.281447 4.872057 0.000000 11 H 2.123962 3.827539 4.510371 4.218485 2.582314 12 H 2.154174 4.297501 4.929743 4.193144 2.486055 13 H 3.274905 4.510517 3.827639 2.582253 4.218577 14 H 3.317605 4.929699 4.297487 2.486082 4.193043 15 C 3.780812 5.484936 5.484983 4.183356 4.183179 16 C 2.965025 3.891010 3.416276 2.626670 3.698511 17 C 2.237178 3.416198 3.891100 3.698725 2.626386 18 H 3.871637 5.800393 5.800407 4.296031 4.295946 19 H 3.677513 4.063288 3.100995 2.516093 4.450217 20 H 2.449414 3.100891 4.063408 4.450442 2.515725 21 H 4.778381 6.402234 6.402294 5.068828 5.068623 22 O 3.837514 5.157921 4.566479 3.038474 4.524664 23 O 2.906790 4.566439 5.157995 4.524846 3.038243 11 12 13 14 15 11 H 0.000000 12 H 1.755090 0.000000 13 H 2.284008 2.902605 0.000000 14 H 2.902675 2.340181 1.755083 0.000000 15 C 4.376172 2.775414 4.376106 2.775301 0.000000 16 C 4.251249 3.330813 3.859330 2.799408 2.277886 17 C 3.859263 2.799451 4.251255 3.330707 2.277886 18 H 3.900175 2.301867 3.900055 2.301736 1.096817 19 H 5.062741 4.342488 4.394842 3.519097 3.214802 20 H 4.394710 3.519089 5.062752 4.342379 3.214800 21 H 5.428239 3.763400 5.428172 3.763298 1.098394 22 O 4.590822 3.362906 3.975587 2.430807 1.432514 23 O 3.975575 2.430853 4.590761 3.362768 1.432511 16 17 18 19 20 16 C 0.000000 17 C 1.391840 0.000000 18 H 2.972518 2.972518 0.000000 19 H 1.075427 2.237460 3.949975 0.000000 20 H 2.237463 1.075425 3.949972 2.765902 0.000000 21 H 3.037238 3.037240 1.826946 3.808103 3.808106 22 O 1.398459 2.273152 2.070558 2.072323 3.267501 23 O 2.273154 1.398462 2.070560 3.267501 2.072321 21 22 23 21 H 0.000000 22 O 2.072051 0.000000 23 O 2.072049 2.307401 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.067992 0.702647 -0.708255 2 6 0 2.068052 -0.702528 -0.708287 3 6 0 1.142162 -1.360225 0.090750 4 6 0 0.736030 -0.776015 1.424781 5 6 0 0.736025 0.775902 1.424841 6 6 0 1.142032 1.360211 0.090816 7 1 0 2.641503 1.246524 -1.454842 8 1 0 2.641619 -1.246315 -1.454897 9 1 0 1.004782 -2.436045 -0.008924 10 1 0 1.004502 2.436012 -0.008835 11 1 0 1.449900 1.141918 2.180979 12 1 0 -0.245407 1.170022 1.727675 13 1 0 1.449815 -1.142090 2.180975 14 1 0 -0.245434 -1.170159 1.727480 15 6 0 -2.373396 -0.000066 0.383994 16 6 0 -0.698371 -0.695858 -0.994022 17 6 0 -0.698386 0.695982 -0.993910 18 1 0 -2.210654 -0.000153 1.468671 19 1 0 -0.439283 -1.382820 -1.779833 20 1 0 -0.439310 1.383082 -1.779603 21 1 0 -3.438575 -0.000060 0.115917 22 8 0 -1.744127 -1.153714 -0.186279 23 8 0 -1.744159 1.153686 -0.186097 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9063365 1.0592200 0.9899661 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 656.3007806306 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.95D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex2\ex2_exo_TSoptafterfeeze_B3LYP_+pop_test1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.000005 -0.006237 0.000004 Ang= 0.71 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757868. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.486811600 A.U. after 13 cycles NFock= 13 Conv=0.41D-08 -V/T= 2.0093 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 -0.008261887 0.006044827 0.001196541 2 6 -0.008259676 -0.006045918 0.001197658 3 6 0.008639817 -0.000589728 -0.003667011 4 6 -0.000203687 0.002877146 0.004854080 5 6 -0.000207228 -0.002876084 0.004856887 6 6 0.008643461 0.000586803 -0.003669517 7 1 0.000582760 -0.000240113 -0.001146644 8 1 0.000582338 0.000240395 -0.001146271 9 1 -0.002387390 0.000226062 0.000481094 10 1 -0.002392720 -0.000227794 0.000485673 11 1 0.001506938 0.000581686 -0.001407906 12 1 -0.003324728 -0.000540231 -0.001797666 13 1 0.001505599 -0.000582189 -0.001408086 14 1 -0.003325198 0.000540940 -0.001797233 15 6 -0.007251084 -0.000000230 -0.007833180 16 6 -0.000810835 0.009561717 0.009114072 17 6 -0.000816134 -0.009557277 0.009117245 18 1 0.003956503 -0.000000184 0.000137010 19 1 0.001634213 -0.002790636 -0.004251339 20 1 0.001638627 0.002791336 -0.004256047 21 1 0.000425155 0.000000305 0.003740852 22 8 0.004063020 -0.005746690 -0.001399745 23 8 0.004062136 0.005745856 -0.001400466 ------------------------------------------------------------------- Cartesian Forces: Max 0.009561717 RMS 0.004102136 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005754116 RMS 0.001408978 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 --- -0.04203 0.00052 0.00057 0.00209 0.00369 Eigenvalues --- 0.00737 0.01363 0.01369 0.01493 0.01582 Eigenvalues --- 0.01828 0.01977 0.02291 0.02359 0.02510 Eigenvalues --- 0.02908 0.03108 0.03316 0.03320 0.03726 Eigenvalues --- 0.04171 0.04290 0.04730 0.05029 0.05279 Eigenvalues --- 0.05302 0.05452 0.05632 0.06218 0.06465 Eigenvalues --- 0.08241 0.08399 0.08866 0.09430 0.11209 Eigenvalues --- 0.11789 0.12182 0.12728 0.15491 0.16236 Eigenvalues --- 0.16921 0.18900 0.23091 0.23912 0.25534 Eigenvalues --- 0.26074 0.27577 0.28269 0.29837 0.30386 Eigenvalues --- 0.31002 0.32081 0.33288 0.33984 0.35163 Eigenvalues --- 0.35184 0.36042 0.36146 0.38803 0.38925 Eigenvalues --- 0.40715 0.40996 0.43290 Eigenvectors required to have negative eigenvalues: R8 R16 D91 D89 D98 1 0.55576 0.55575 -0.18268 0.18266 0.14314 D95 R23 D85 D87 D8 1 -0.14311 -0.13454 -0.11443 0.11441 -0.11014 RFO step: Lambda0=7.652745647D-04 Lambda=-3.69124829D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02752795 RMS(Int)= 0.00035369 Iteration 2 RMS(Cart)= 0.00034744 RMS(Int)= 0.00016672 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00016672 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65540 -0.00454 0.00000 0.00383 0.00355 2.65895 R2 2.62414 0.00575 0.00000 -0.00474 -0.00487 2.61927 R3 2.05460 0.00059 0.00000 0.00191 0.00191 2.05651 R4 2.62413 0.00575 0.00000 -0.00474 -0.00487 2.61927 R5 2.05460 0.00059 0.00000 0.00191 0.00191 2.05651 R6 2.85710 0.00125 0.00000 0.00508 0.00513 2.86223 R7 2.05815 -0.00012 0.00000 -0.00020 -0.00020 2.05795 R8 4.22795 0.00084 0.00000 0.12830 0.12843 4.35639 R9 2.93270 0.00133 0.00000 0.01205 0.01198 2.94467 R10 2.08327 -0.00213 0.00000 -0.00674 -0.00674 2.07653 R11 2.07891 -0.00230 0.00000 -0.00846 -0.00846 2.07045 R12 2.85710 0.00125 0.00000 0.00509 0.00513 2.86224 R13 2.08327 -0.00213 0.00000 -0.00674 -0.00674 2.07653 R14 2.07891 -0.00230 0.00000 -0.00845 -0.00846 2.07045 R15 2.05815 -0.00012 0.00000 -0.00020 -0.00020 2.05795 R16 4.22765 0.00084 0.00000 0.12834 0.12848 4.35613 R17 4.34990 0.00153 0.00000 0.07379 0.07379 4.42369 R18 4.34965 0.00153 0.00000 0.07385 0.07385 4.42350 R19 2.07268 -0.00059 0.00000 0.00197 0.00182 2.07451 R20 2.07566 -0.00055 0.00000 0.00031 0.00031 2.07598 R21 2.70706 -0.00402 0.00000 -0.01495 -0.01507 2.69199 R22 2.70705 -0.00402 0.00000 -0.01495 -0.01506 2.69199 R23 2.63020 0.00241 0.00000 -0.00816 -0.00774 2.62246 R24 2.03226 0.00090 0.00000 0.00291 0.00291 2.03517 R25 2.64270 -0.00220 0.00000 -0.01146 -0.01145 2.63125 R26 2.03226 0.00090 0.00000 0.00291 0.00291 2.03517 R27 2.64271 -0.00220 0.00000 -0.01145 -0.01145 2.63126 A1 2.06414 -0.00015 0.00000 0.00346 0.00333 2.06747 A2 2.09462 0.00001 0.00000 -0.00354 -0.00382 2.09080 A3 2.10598 -0.00008 0.00000 -0.00659 -0.00681 2.09917 A4 2.06416 -0.00015 0.00000 0.00345 0.00333 2.06749 A5 2.09461 0.00001 0.00000 -0.00353 -0.00381 2.09080 A6 2.10597 -0.00008 0.00000 -0.00659 -0.00681 2.09916 A7 2.09880 -0.00030 0.00000 0.00094 0.00117 2.09997 A8 2.09357 -0.00069 0.00000 -0.01169 -0.01211 2.08146 A9 1.70003 0.00292 0.00000 0.02263 0.02250 1.72253 A10 2.01368 0.00020 0.00000 0.00482 0.00492 2.01861 A11 1.66301 -0.00130 0.00000 -0.02532 -0.02528 1.63773 A12 1.71649 0.00018 0.00000 0.01632 0.01654 1.73303 A13 1.96756 -0.00039 0.00000 -0.00013 -0.00031 1.96725 A14 1.87864 0.00009 0.00000 -0.00033 -0.00037 1.87827 A15 1.92196 -0.00001 0.00000 -0.00740 -0.00715 1.91480 A16 1.90926 0.00015 0.00000 -0.00233 -0.00217 1.90710 A17 1.93720 0.00030 0.00000 0.01026 0.01012 1.94733 A18 1.84412 -0.00013 0.00000 -0.00039 -0.00045 1.84367 A19 1.96756 -0.00039 0.00000 -0.00013 -0.00031 1.96725 A20 1.90926 0.00015 0.00000 -0.00233 -0.00216 1.90710 A21 1.93721 0.00030 0.00000 0.01025 0.01012 1.94732 A22 1.87862 0.00009 0.00000 -0.00033 -0.00036 1.87825 A23 1.92197 -0.00001 0.00000 -0.00741 -0.00716 1.91481 A24 1.84413 -0.00013 0.00000 -0.00039 -0.00046 1.84367 A25 2.09878 -0.00030 0.00000 0.00093 0.00117 2.09995 A26 2.09358 -0.00069 0.00000 -0.01169 -0.01212 2.08146 A27 1.70011 0.00292 0.00000 0.02261 0.02248 1.72259 A28 2.01370 0.00020 0.00000 0.00481 0.00491 2.01861 A29 1.66308 -0.00130 0.00000 -0.02533 -0.02529 1.63779 A30 1.71634 0.00018 0.00000 0.01640 0.01663 1.73297 A31 2.15144 0.00000 0.00000 0.00510 0.00493 2.15637 A32 2.15156 0.00000 0.00000 0.00508 0.00490 2.15646 A33 1.96628 -0.00221 0.00000 -0.04332 -0.04329 1.92299 A34 1.90545 -0.00011 0.00000 0.01090 0.01095 1.91640 A35 1.90546 -0.00011 0.00000 0.01089 0.01094 1.91640 A36 1.90587 0.00048 0.00000 0.01019 0.01011 1.91597 A37 1.90587 0.00048 0.00000 0.01019 0.01011 1.91598 A38 1.87259 0.00166 0.00000 0.00327 0.00294 1.87553 A39 1.87226 -0.00033 0.00000 -0.00654 -0.00652 1.86573 A40 1.53720 0.00144 0.00000 0.00834 0.00784 1.54504 A41 1.81100 0.00234 0.00000 0.03137 0.03130 1.84230 A42 2.26379 -0.00235 0.00000 -0.03653 -0.03635 2.22744 A43 1.90429 -0.00096 0.00000 -0.00063 -0.00087 1.90342 A44 1.97476 0.00161 0.00000 0.02148 0.02099 1.99575 A45 1.87228 -0.00033 0.00000 -0.00652 -0.00650 1.86577 A46 1.53715 0.00144 0.00000 0.00840 0.00790 1.54505 A47 1.81103 0.00234 0.00000 0.03136 0.03128 1.84231 A48 2.26380 -0.00235 0.00000 -0.03655 -0.03637 2.22742 A49 1.90429 -0.00096 0.00000 -0.00064 -0.00088 1.90341 A50 1.97475 0.00161 0.00000 0.02147 0.02098 1.99573 A51 1.06651 -0.00019 0.00000 -0.00781 -0.00789 1.05862 A52 1.81101 -0.00015 0.00000 -0.00274 -0.00273 1.80828 A53 1.81102 -0.00015 0.00000 -0.00275 -0.00274 1.80828 A54 1.87000 0.00008 0.00000 -0.00300 -0.00316 1.86684 A55 1.87000 0.00008 0.00000 -0.00300 -0.00316 1.86684 D1 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D2 2.93783 -0.00118 0.00000 -0.03713 -0.03729 2.90054 D3 -2.93783 0.00118 0.00000 0.03714 0.03729 -2.90053 D4 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D5 0.60674 0.00163 0.00000 -0.00761 -0.00749 0.59925 D6 -2.96553 -0.00042 0.00000 -0.02222 -0.02194 -2.98747 D7 -1.14852 0.00144 0.00000 0.00816 0.00828 -1.14025 D8 -2.74000 0.00045 0.00000 -0.04461 -0.04459 -2.78460 D9 -0.02909 -0.00160 0.00000 -0.05923 -0.05905 -0.08814 D10 1.78792 0.00026 0.00000 -0.02885 -0.02883 1.75908 D11 -0.60668 -0.00163 0.00000 0.00760 0.00748 -0.59920 D12 2.96559 0.00042 0.00000 0.02216 0.02187 2.98747 D13 1.14845 -0.00144 0.00000 -0.00814 -0.00826 1.14020 D14 2.74005 -0.00045 0.00000 0.04460 0.04458 2.78463 D15 0.02914 0.00160 0.00000 0.05916 0.05898 0.08812 D16 -1.78800 -0.00025 0.00000 0.02886 0.02885 -1.75916 D17 0.57568 0.00147 0.00000 -0.00835 -0.00823 0.56746 D18 -1.53144 0.00147 0.00000 -0.00513 -0.00508 -1.53652 D19 2.74956 0.00157 0.00000 -0.00064 -0.00066 2.74890 D20 -2.97781 -0.00069 0.00000 -0.02613 -0.02612 -3.00393 D21 1.19825 -0.00070 0.00000 -0.02291 -0.02297 1.17527 D22 -0.80394 -0.00059 0.00000 -0.01843 -0.01855 -0.82249 D23 -1.20032 -0.00110 0.00000 -0.01962 -0.01940 -1.21972 D24 2.97574 -0.00111 0.00000 -0.01640 -0.01626 2.95948 D25 0.97355 -0.00100 0.00000 -0.01192 -0.01184 0.96172 D26 -0.99974 0.00104 0.00000 0.01176 0.01162 -0.98812 D27 1.29046 -0.00100 0.00000 -0.02567 -0.02572 1.26475 D28 -3.01403 0.00118 0.00000 0.00076 0.00085 -3.01318 D29 1.12052 0.00101 0.00000 0.01169 0.01145 1.13197 D30 -2.87246 -0.00103 0.00000 -0.02575 -0.02589 -2.89835 D31 -0.89377 0.00115 0.00000 0.00069 0.00067 -0.89309 D32 -3.12672 0.00097 0.00000 0.01419 0.01386 -3.11285 D33 -0.83651 -0.00107 0.00000 -0.02324 -0.02348 -0.85999 D34 1.14218 0.00111 0.00000 0.00319 0.00309 1.14527 D35 0.00009 0.00000 0.00000 -0.00001 -0.00001 0.00009 D36 -2.08940 0.00004 0.00000 0.00208 0.00212 -2.08727 D37 2.16561 -0.00007 0.00000 -0.00200 -0.00191 2.16369 D38 2.08961 -0.00004 0.00000 -0.00210 -0.00215 2.08746 D39 0.00012 0.00000 0.00000 -0.00002 -0.00002 0.00010 D40 -2.02806 -0.00011 0.00000 -0.00410 -0.00406 -2.03212 D41 -2.16541 0.00007 0.00000 0.00198 0.00189 -2.16351 D42 2.02829 0.00011 0.00000 0.00407 0.00402 2.03231 D43 0.00011 0.00000 0.00000 -0.00001 -0.00001 0.00009 D44 -1.74727 -0.00017 0.00000 -0.02731 -0.02735 -1.77462 D45 0.44397 -0.00046 0.00000 -0.02548 -0.02570 0.41827 D46 2.51193 -0.00020 0.00000 -0.02308 -0.02319 2.48874 D47 -0.57584 -0.00147 0.00000 0.00836 0.00824 -0.56760 D48 2.97766 0.00069 0.00000 0.02620 0.02619 3.00385 D49 1.20030 0.00110 0.00000 0.01960 0.01939 1.21968 D50 1.53127 -0.00147 0.00000 0.00515 0.00511 1.53637 D51 -1.19842 0.00070 0.00000 0.02300 0.02306 -1.17537 D52 -2.97579 0.00111 0.00000 0.01640 0.01625 -2.95953 D53 -2.74972 -0.00157 0.00000 0.00067 0.00068 -2.74904 D54 0.80377 0.00059 0.00000 0.01851 0.01863 0.82241 D55 -0.97359 0.00100 0.00000 0.01191 0.01183 -0.96176 D56 -0.44408 0.00046 0.00000 0.02548 0.02571 -0.41837 D57 1.74716 0.00017 0.00000 0.02731 0.02735 1.77452 D58 -2.51204 0.00020 0.00000 0.02309 0.02320 -2.48885 D59 0.99969 -0.00104 0.00000 -0.01174 -0.01160 0.98808 D60 -1.29051 0.00100 0.00000 0.02569 0.02574 -1.26477 D61 3.01400 -0.00118 0.00000 -0.00075 -0.00083 3.01316 D62 -1.12059 -0.00101 0.00000 -0.01165 -0.01142 -1.13200 D63 2.87240 0.00103 0.00000 0.02578 0.02592 2.89833 D64 0.89372 -0.00115 0.00000 -0.00066 -0.00065 0.89308 D65 3.12665 -0.00097 0.00000 -0.01416 -0.01383 3.11282 D66 0.83645 0.00107 0.00000 0.02327 0.02351 0.85996 D67 -1.14223 -0.00111 0.00000 -0.00317 -0.00306 -1.14529 D68 0.48447 -0.00060 0.00000 -0.03147 -0.03146 0.45302 D69 -1.23143 -0.00048 0.00000 -0.02842 -0.02842 -1.25985 D70 -0.48443 0.00060 0.00000 0.03147 0.03146 -0.45297 D71 1.23146 0.00048 0.00000 0.02844 0.02844 1.25990 D72 -2.59078 -0.00012 0.00000 -0.00448 -0.00451 -2.59529 D73 2.59082 0.00012 0.00000 0.00447 0.00451 2.59532 D74 1.57190 0.00082 0.00000 0.00367 0.00364 1.57554 D75 0.47031 0.00106 0.00000 0.01262 0.01266 0.48297 D76 -0.47026 -0.00106 0.00000 -0.01263 -0.01267 -0.48293 D77 -1.57185 -0.00082 0.00000 -0.00368 -0.00365 -1.57550 D78 -1.98526 0.00028 0.00000 0.02241 0.02243 -1.96283 D79 2.14119 0.00278 0.00000 0.06253 0.06259 2.20379 D80 0.07761 0.00102 0.00000 0.04308 0.04325 0.12085 D81 1.98525 -0.00028 0.00000 -0.02242 -0.02244 1.96282 D82 -2.14119 -0.00278 0.00000 -0.06253 -0.06260 -2.20379 D83 -0.07761 -0.00102 0.00000 -0.04308 -0.04325 -0.12086 D84 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00002 D85 1.78489 0.00053 0.00000 -0.01254 -0.01250 1.77239 D86 -1.95130 -0.00209 0.00000 -0.03282 -0.03265 -1.98394 D87 -1.78486 -0.00053 0.00000 0.01260 0.01256 -1.77230 D88 -0.00001 0.00000 0.00000 0.00008 0.00008 0.00007 D89 2.54699 -0.00262 0.00000 -0.02021 -0.02007 2.52692 D90 1.95133 0.00209 0.00000 0.03281 0.03263 1.98396 D91 -2.54700 0.00262 0.00000 0.02028 0.02014 -2.52686 D92 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D93 1.94281 -0.00021 0.00000 -0.01923 -0.01916 1.92365 D94 -0.04865 -0.00057 0.00000 -0.02685 -0.02687 -0.07552 D95 -2.70244 0.00289 0.00000 0.00996 0.01048 -2.69196 D96 -1.94284 0.00021 0.00000 0.01923 0.01915 -1.92369 D97 0.04866 0.00057 0.00000 0.02686 0.02688 0.07554 D98 2.70246 -0.00289 0.00000 -0.01003 -0.01055 2.69191 Item Value Threshold Converged? Maximum Force 0.005754 0.000450 NO RMS Force 0.001409 0.000300 NO Maximum Displacement 0.117862 0.001800 NO RMS Displacement 0.027486 0.001200 NO Predicted change in Energy=-1.626065D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.323791 0.689279 0.044057 2 6 0 -1.323861 2.096335 0.044005 3 6 0 -0.382313 2.756892 0.817506 4 6 0 0.066599 2.172093 2.140602 5 6 0 0.066621 0.613839 2.140684 6 6 0 -0.382164 0.028888 0.817609 7 1 0 -1.889281 0.148483 -0.712294 8 1 0 -1.889417 2.637017 -0.712379 9 1 0 -0.273880 3.835904 0.717833 10 1 0 -0.273616 -1.050121 0.718024 11 1 0 -0.622961 0.251253 2.915593 12 1 0 1.049732 0.211009 2.408339 13 1 0 -0.622914 2.534743 2.915544 14 1 0 1.049724 2.574983 2.408122 15 6 0 3.203088 1.392992 1.044478 16 6 0 1.519174 2.086721 -0.300362 17 6 0 1.519194 0.698977 -0.300247 18 1 0 3.051250 1.393078 2.131707 19 1 0 1.242780 2.744098 -1.107403 20 1 0 1.242872 0.041472 -1.107210 21 1 0 4.276722 1.392997 0.811784 22 8 0 2.585559 2.541452 0.470879 23 8 0 2.585608 0.244415 0.471064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407056 0.000000 3 C 2.399922 1.386056 0.000000 4 C 2.920175 2.516910 1.514627 0.000000 5 C 2.516899 2.920153 2.558322 1.558254 0.000000 6 C 1.386059 2.399915 2.728004 2.558326 1.514630 7 H 1.088258 2.164675 3.378614 4.007428 3.490213 8 H 2.164674 1.088259 2.150878 3.490222 4.007405 9 H 3.384898 2.140702 1.089018 2.215505 3.538664 10 H 2.140704 3.384893 3.809863 3.538663 2.215510 11 H 2.988101 3.484481 3.276905 2.183056 1.098853 12 H 3.384107 3.844278 3.326112 2.209997 1.095637 13 H 3.484594 2.988187 2.123441 1.098853 2.183057 14 H 3.844249 3.384089 2.147994 1.095637 2.210000 15 C 4.689210 4.689233 3.842765 3.412631 3.412649 16 C 3.186521 2.863831 2.305301 2.841754 3.199687 17 C 2.863774 3.186547 3.016640 3.199664 2.841718 18 H 4.898428 4.898435 3.921284 3.084653 3.084689 19 H 3.483594 2.886690 2.519200 3.501446 4.058500 20 H 2.886664 3.483658 3.703952 4.058503 3.501426 21 H 5.696523 5.696552 4.854570 4.483066 4.483081 22 O 4.346923 3.957767 2.995803 3.044595 3.584549 23 O 3.957732 4.346946 3.903987 3.584509 3.044569 6 7 8 9 10 6 C 0.000000 7 H 2.150885 0.000000 8 H 3.378611 2.488534 0.000000 9 H 3.809862 4.272219 2.468359 0.000000 10 H 1.089018 2.468367 4.272219 4.886024 0.000000 11 H 2.123433 3.843916 4.523048 4.219209 2.577775 12 H 2.148003 4.287197 4.925748 4.213030 2.489751 13 H 3.276980 4.523176 3.843997 2.577746 4.219282 14 H 3.326054 4.925713 4.287181 2.489764 4.212960 15 C 3.842692 5.528768 5.528811 4.261904 4.261788 16 C 3.016558 3.942590 3.477222 2.703961 3.753796 17 C 2.305164 3.477144 3.942649 3.753920 2.703772 18 H 3.921250 5.834913 5.834929 4.361527 4.361474 19 H 3.703846 4.086947 3.158823 2.612237 4.475236 20 H 2.519093 3.158764 4.087050 4.475381 2.612047 21 H 4.854487 6.472343 6.472397 5.165714 5.165577 22 O 3.903919 5.210604 4.629756 3.148489 4.597321 23 O 2.995700 4.629706 5.210655 4.597429 3.148329 11 12 13 14 15 11 H 0.000000 12 H 1.748379 0.000000 13 H 2.283490 2.907704 0.000000 14 H 2.907770 2.363974 1.748375 0.000000 15 C 4.409455 2.809652 4.409397 2.809556 0.000000 16 C 4.277857 3.328022 3.889899 2.791893 2.263940 17 C 3.889848 2.791943 4.277847 3.327922 2.263944 18 H 3.926585 2.340916 3.926484 2.340813 1.097781 19 H 5.087216 4.337540 4.439453 3.524881 3.209188 20 H 4.439402 3.524930 5.087249 4.337458 3.209177 21 H 5.453117 3.789399 5.453057 3.789314 1.098561 22 O 4.638561 3.397570 4.033700 2.472413 1.424542 23 O 4.033694 2.472461 4.638501 3.397451 1.424539 16 17 18 19 20 16 C 0.000000 17 C 1.387745 0.000000 18 H 2.956917 2.956920 0.000000 19 H 1.076965 2.215949 3.948121 0.000000 20 H 2.215940 1.076966 3.948121 2.702626 0.000000 21 H 3.053227 3.053234 1.801105 3.835826 3.835806 22 O 1.392398 2.264175 2.072193 2.082089 3.247010 23 O 2.264171 1.392403 2.072193 3.247024 2.082085 21 22 23 21 H 0.000000 22 O 2.072486 0.000000 23 O 2.072485 2.297037 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.103576 0.703573 -0.716437 2 6 0 2.103622 -0.703483 -0.716461 3 6 0 1.183601 -1.364007 0.082551 4 6 0 0.771101 -0.779174 1.417432 5 6 0 0.771108 0.779081 1.417481 6 6 0 1.183498 1.363996 0.082598 7 1 0 2.648148 1.244344 -1.488003 8 1 0 2.648241 -1.244191 -1.488039 9 1 0 1.072460 -2.443020 -0.014092 10 1 0 1.072281 2.443005 -0.013999 11 1 0 1.481659 1.141672 2.173206 12 1 0 -0.204298 1.181933 1.711951 13 1 0 1.481574 -1.141818 2.173207 14 1 0 -0.204335 -1.182041 1.711785 15 6 0 -2.394218 -0.000042 0.407601 16 6 0 -0.747778 -0.693828 -0.982837 17 6 0 -0.747772 0.693916 -0.982751 18 1 0 -2.212660 -0.000109 1.490265 19 1 0 -0.493600 -1.351227 -1.797130 20 1 0 -0.493644 1.351399 -1.796993 21 1 0 -3.473822 -0.000034 0.204399 22 8 0 -1.792649 -1.148525 -0.182670 23 8 0 -1.792655 1.148512 -0.182532 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9097723 1.0247923 0.9593749 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 652.1166234965 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.01D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex2\ex2_exo_TSoptafterfeeze_B3LYP_+pop_test1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.000006 -0.005305 0.000003 Ang= 0.61 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757868. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.488546674 A.U. after 13 cycles NFock= 13 Conv=0.32D-08 -V/T= 2.0093 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 -0.001320530 0.000251140 -0.000001398 2 6 -0.001320258 -0.000251250 -0.000001134 3 6 0.000988448 0.000057746 -0.000511951 4 6 -0.000470111 -0.000035996 0.000447723 5 6 -0.000470324 0.000035920 0.000447929 6 6 0.000988834 -0.000058574 -0.000511931 7 1 -0.000001637 0.000009010 -0.000053636 8 1 -0.000001546 -0.000008984 -0.000053682 9 1 -0.000295726 0.000081687 0.000327948 10 1 -0.000297094 -0.000081988 0.000329490 11 1 0.000004944 0.000012633 0.000041829 12 1 -0.000232470 -0.000223205 -0.000409257 13 1 0.000004713 -0.000012746 0.000041649 14 1 -0.000232654 0.000223409 -0.000408977 15 6 0.000131624 0.000000017 -0.000641113 16 6 -0.000531889 0.001380074 0.001107393 17 6 -0.000532382 -0.001379003 0.001106515 18 1 0.000254278 -0.000000031 0.000344658 19 1 0.000290232 -0.000356722 -0.000551874 20 1 0.000291017 0.000357234 -0.000552746 21 1 0.000049545 0.000000048 0.000215570 22 8 0.001351368 -0.000042122 -0.000356601 23 8 0.001351619 0.000041704 -0.000356403 ------------------------------------------------------------------- Cartesian Forces: Max 0.001380074 RMS 0.000542819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001012183 RMS 0.000248926 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 --- -0.04111 0.00052 0.00057 0.00208 0.00369 Eigenvalues --- 0.00736 0.01368 0.01422 0.01492 0.01528 Eigenvalues --- 0.01783 0.01977 0.02290 0.02353 0.02508 Eigenvalues --- 0.02902 0.03107 0.03311 0.03319 0.03726 Eigenvalues --- 0.04127 0.04286 0.04727 0.05037 0.05276 Eigenvalues --- 0.05293 0.05448 0.05470 0.06221 0.06463 Eigenvalues --- 0.08232 0.08347 0.08869 0.09356 0.11190 Eigenvalues --- 0.11771 0.12154 0.12716 0.15483 0.16226 Eigenvalues --- 0.16912 0.18888 0.23044 0.23906 0.25520 Eigenvalues --- 0.26042 0.27575 0.28249 0.29813 0.30385 Eigenvalues --- 0.30983 0.32069 0.33289 0.33977 0.35163 Eigenvalues --- 0.35184 0.36041 0.36145 0.38803 0.38924 Eigenvalues --- 0.40707 0.40979 0.43201 Eigenvectors required to have negative eigenvalues: R16 R8 D91 D89 D98 1 0.55807 0.55806 -0.18001 0.17998 0.14546 D95 R23 D85 D87 D5 1 -0.14543 -0.13254 -0.11205 0.11202 -0.10536 RFO step: Lambda0=3.087862675D-06 Lambda=-2.23908776D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00857622 RMS(Int)= 0.00007694 Iteration 2 RMS(Cart)= 0.00006889 RMS(Int)= 0.00004371 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004371 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65895 -0.00009 0.00000 0.00189 0.00188 2.66083 R2 2.61927 0.00101 0.00000 0.00046 0.00045 2.61973 R3 2.05651 0.00003 0.00000 0.00010 0.00010 2.05661 R4 2.61927 0.00101 0.00000 0.00047 0.00047 2.61974 R5 2.05651 0.00003 0.00000 0.00010 0.00010 2.05661 R6 2.86223 0.00009 0.00000 0.00074 0.00071 2.86294 R7 2.05795 0.00002 0.00000 0.00010 0.00010 2.05805 R8 4.35639 0.00064 0.00000 0.02324 0.02327 4.37965 R9 2.94467 -0.00003 0.00000 0.00036 0.00032 2.94500 R10 2.07653 0.00002 0.00000 0.00012 0.00012 2.07665 R11 2.07045 0.00016 0.00000 -0.00019 -0.00024 2.07021 R12 2.86224 0.00009 0.00000 0.00073 0.00070 2.86294 R13 2.07653 0.00002 0.00000 0.00013 0.00013 2.07666 R14 2.07045 0.00016 0.00000 -0.00019 -0.00024 2.07021 R15 2.05795 0.00002 0.00000 0.00010 0.00010 2.05805 R16 4.35613 0.00064 0.00000 0.02359 0.02362 4.37974 R17 4.42369 0.00052 0.00000 -0.00035 -0.00036 4.42332 R18 4.42350 0.00052 0.00000 -0.00019 -0.00020 4.42329 R19 2.07451 0.00027 0.00000 0.00176 0.00179 2.07629 R20 2.07598 0.00000 0.00000 -0.00088 -0.00088 2.07510 R21 2.69199 -0.00013 0.00000 0.00079 0.00075 2.69275 R22 2.69199 -0.00013 0.00000 0.00080 0.00076 2.69275 R23 2.62246 0.00089 0.00000 0.00197 0.00205 2.62451 R24 2.03517 0.00012 0.00000 0.00058 0.00058 2.03575 R25 2.63125 0.00053 0.00000 0.00104 0.00111 2.63236 R26 2.03517 0.00012 0.00000 0.00058 0.00058 2.03575 R27 2.63126 0.00053 0.00000 0.00102 0.00108 2.63234 A1 2.06747 -0.00010 0.00000 0.00027 0.00027 2.06774 A2 2.09080 0.00001 0.00000 -0.00064 -0.00064 2.09016 A3 2.09917 0.00008 0.00000 0.00009 0.00009 2.09926 A4 2.06749 -0.00010 0.00000 0.00025 0.00025 2.06773 A5 2.09080 0.00001 0.00000 -0.00064 -0.00064 2.09016 A6 2.09916 0.00008 0.00000 0.00010 0.00010 2.09926 A7 2.09997 -0.00011 0.00000 -0.00063 -0.00064 2.09933 A8 2.08146 -0.00005 0.00000 -0.00066 -0.00070 2.08076 A9 1.72253 0.00058 0.00000 0.00443 0.00444 1.72698 A10 2.01861 0.00000 0.00000 -0.00183 -0.00182 2.01679 A11 1.63773 -0.00025 0.00000 -0.00356 -0.00358 1.63415 A12 1.73303 0.00002 0.00000 0.00627 0.00627 1.73930 A13 1.96725 0.00007 0.00000 0.00050 0.00050 1.96775 A14 1.87827 -0.00003 0.00000 0.00158 0.00159 1.87986 A15 1.91480 0.00000 0.00000 -0.00491 -0.00494 1.90986 A16 1.90710 0.00000 0.00000 0.00004 0.00002 1.90712 A17 1.94733 -0.00006 0.00000 0.00253 0.00253 1.94986 A18 1.84367 0.00003 0.00000 0.00028 0.00029 1.84396 A19 1.96725 0.00007 0.00000 0.00049 0.00050 1.96775 A20 1.90710 0.00000 0.00000 0.00004 0.00002 1.90712 A21 1.94732 -0.00006 0.00000 0.00253 0.00254 1.94986 A22 1.87825 -0.00003 0.00000 0.00159 0.00161 1.87986 A23 1.91481 0.00000 0.00000 -0.00492 -0.00494 1.90987 A24 1.84367 0.00003 0.00000 0.00027 0.00028 1.84395 A25 2.09995 -0.00011 0.00000 -0.00060 -0.00060 2.09935 A26 2.08146 -0.00005 0.00000 -0.00066 -0.00069 2.08076 A27 1.72259 0.00058 0.00000 0.00435 0.00437 1.72695 A28 2.01861 0.00000 0.00000 -0.00182 -0.00181 2.01680 A29 1.63779 -0.00025 0.00000 -0.00364 -0.00366 1.63413 A30 1.73297 0.00002 0.00000 0.00631 0.00631 1.73927 A31 2.15637 0.00021 0.00000 -0.00157 -0.00160 2.15477 A32 2.15646 0.00021 0.00000 -0.00166 -0.00168 2.15477 A33 1.92299 0.00018 0.00000 -0.00303 -0.00309 1.91989 A34 1.91640 -0.00023 0.00000 0.00260 0.00271 1.91911 A35 1.91640 -0.00023 0.00000 0.00259 0.00270 1.91910 A36 1.91597 -0.00005 0.00000 -0.00021 -0.00018 1.91579 A37 1.91598 -0.00005 0.00000 -0.00022 -0.00019 1.91579 A38 1.87553 0.00038 0.00000 -0.00166 -0.00190 1.87363 A39 1.86573 -0.00010 0.00000 -0.00141 -0.00142 1.86432 A40 1.54504 0.00016 0.00000 0.00003 -0.00001 1.54502 A41 1.84230 0.00054 0.00000 0.01950 0.01954 1.86184 A42 2.22744 -0.00024 0.00000 -0.00797 -0.00797 2.21947 A43 1.90342 -0.00017 0.00000 -0.00082 -0.00093 1.90249 A44 1.99575 0.00010 0.00000 -0.00081 -0.00087 1.99487 A45 1.86577 -0.00010 0.00000 -0.00148 -0.00148 1.86429 A46 1.54505 0.00016 0.00000 -0.00005 -0.00009 1.54497 A47 1.84231 0.00054 0.00000 0.01948 0.01951 1.86183 A48 2.22742 -0.00024 0.00000 -0.00793 -0.00793 2.21950 A49 1.90341 -0.00017 0.00000 -0.00079 -0.00090 1.90251 A50 1.99573 0.00010 0.00000 -0.00078 -0.00084 1.99489 A51 1.05862 -0.00018 0.00000 0.00268 0.00267 1.06128 A52 1.80828 0.00013 0.00000 0.01437 0.01433 1.82260 A53 1.80828 0.00013 0.00000 0.01438 0.01433 1.82261 A54 1.86684 -0.00004 0.00000 -0.00115 -0.00137 1.86546 A55 1.86684 -0.00004 0.00000 -0.00116 -0.00138 1.86546 D1 -0.00001 0.00000 0.00000 0.00003 0.00003 0.00003 D2 2.90054 -0.00009 0.00000 -0.00129 -0.00129 2.89925 D3 -2.90053 0.00009 0.00000 0.00132 0.00132 -2.89921 D4 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 D5 0.59925 0.00025 0.00000 -0.00048 -0.00048 0.59877 D6 -2.98747 -0.00015 0.00000 -0.00872 -0.00872 -2.99619 D7 -1.14025 0.00022 0.00000 0.00130 0.00131 -1.13894 D8 -2.78460 0.00015 0.00000 -0.00187 -0.00188 -2.78648 D9 -0.08814 -0.00025 0.00000 -0.01012 -0.01011 -0.09825 D10 1.75908 0.00012 0.00000 -0.00009 -0.00009 1.75900 D11 -0.59920 -0.00025 0.00000 0.00038 0.00038 -0.59882 D12 2.98747 0.00015 0.00000 0.00875 0.00875 2.99622 D13 1.14020 -0.00022 0.00000 -0.00127 -0.00127 1.13892 D14 2.78463 -0.00015 0.00000 0.00182 0.00182 2.78645 D15 0.08812 0.00025 0.00000 0.01019 0.01019 0.09830 D16 -1.75916 -0.00012 0.00000 0.00017 0.00016 -1.75899 D17 0.56746 0.00029 0.00000 -0.00027 -0.00027 0.56719 D18 -1.53652 0.00027 0.00000 -0.00168 -0.00169 -1.53821 D19 2.74890 0.00025 0.00000 -0.00035 -0.00035 2.74854 D20 -3.00393 -0.00011 0.00000 -0.00808 -0.00808 -3.01202 D21 1.17527 -0.00012 0.00000 -0.00950 -0.00950 1.16578 D22 -0.82249 -0.00014 0.00000 -0.00816 -0.00817 -0.83066 D23 -1.21972 -0.00022 0.00000 -0.00316 -0.00317 -1.22289 D24 2.95948 -0.00023 0.00000 -0.00458 -0.00459 2.95490 D25 0.96172 -0.00025 0.00000 -0.00324 -0.00325 0.95846 D26 -0.98812 0.00011 0.00000 0.00179 0.00179 -0.98633 D27 1.26475 -0.00010 0.00000 -0.00701 -0.00701 1.25773 D28 -3.01318 0.00010 0.00000 -0.00588 -0.00586 -3.01904 D29 1.13197 0.00004 0.00000 0.00111 0.00110 1.13308 D30 -2.89835 -0.00017 0.00000 -0.00768 -0.00770 -2.90605 D31 -0.89309 0.00003 0.00000 -0.00655 -0.00655 -0.89964 D32 -3.11285 -0.00001 0.00000 -0.00055 -0.00057 -3.11342 D33 -0.85999 -0.00022 0.00000 -0.00934 -0.00937 -0.86936 D34 1.14527 -0.00002 0.00000 -0.00821 -0.00822 1.13705 D35 0.00009 0.00000 0.00000 -0.00010 -0.00010 -0.00002 D36 -2.08727 0.00000 0.00000 -0.00245 -0.00246 -2.08974 D37 2.16369 0.00000 0.00000 -0.00428 -0.00431 2.15938 D38 2.08746 0.00000 0.00000 0.00223 0.00224 2.08970 D39 0.00010 0.00000 0.00000 -0.00012 -0.00012 -0.00002 D40 -2.03212 0.00000 0.00000 -0.00195 -0.00197 -2.03409 D41 -2.16351 0.00000 0.00000 0.00408 0.00410 -2.15941 D42 2.03231 0.00000 0.00000 0.00173 0.00174 2.03406 D43 0.00009 0.00000 0.00000 -0.00011 -0.00011 -0.00001 D44 -1.77462 -0.00015 0.00000 -0.00482 -0.00479 -1.77941 D45 0.41827 -0.00011 0.00000 -0.00600 -0.00598 0.41229 D46 2.48874 -0.00013 0.00000 -0.00444 -0.00442 2.48432 D47 -0.56760 -0.00029 0.00000 0.00045 0.00045 -0.56715 D48 3.00385 0.00011 0.00000 0.00814 0.00814 3.01198 D49 1.21968 0.00022 0.00000 0.00321 0.00322 1.22290 D50 1.53637 -0.00027 0.00000 0.00187 0.00187 1.53824 D51 -1.17537 0.00012 0.00000 0.00956 0.00956 -1.16581 D52 -2.95953 0.00023 0.00000 0.00463 0.00464 -2.95489 D53 -2.74904 -0.00025 0.00000 0.00052 0.00053 -2.74851 D54 0.82241 0.00014 0.00000 0.00821 0.00822 0.83063 D55 -0.96176 0.00025 0.00000 0.00328 0.00330 -0.95846 D56 -0.41837 0.00011 0.00000 0.00613 0.00611 -0.41227 D57 1.77452 0.00015 0.00000 0.00495 0.00491 1.77943 D58 -2.48885 0.00013 0.00000 0.00457 0.00455 -2.48430 D59 0.98808 -0.00011 0.00000 -0.00177 -0.00177 0.98631 D60 -1.26477 0.00010 0.00000 0.00702 0.00702 -1.25775 D61 3.01316 -0.00010 0.00000 0.00589 0.00587 3.01903 D62 -1.13200 -0.00004 0.00000 -0.00110 -0.00109 -1.13309 D63 2.89833 0.00017 0.00000 0.00769 0.00770 2.90603 D64 0.89308 -0.00003 0.00000 0.00655 0.00655 0.89962 D65 3.11282 0.00001 0.00000 0.00056 0.00058 3.11340 D66 0.85996 0.00022 0.00000 0.00935 0.00938 0.86934 D67 -1.14529 0.00002 0.00000 0.00822 0.00822 -1.13707 D68 0.45302 -0.00014 0.00000 -0.00678 -0.00675 0.44627 D69 -1.25985 -0.00019 0.00000 -0.01621 -0.01622 -1.27608 D70 -0.45297 0.00014 0.00000 0.00672 0.00669 -0.44628 D71 1.25990 0.00019 0.00000 0.01614 0.01616 1.27605 D72 -2.59529 -0.00007 0.00000 0.00350 0.00357 -2.59172 D73 2.59532 0.00007 0.00000 -0.00351 -0.00358 2.59174 D74 1.57554 0.00002 0.00000 0.00403 0.00403 1.57957 D75 0.48297 0.00017 0.00000 -0.00298 -0.00312 0.47985 D76 -0.48293 -0.00017 0.00000 0.00295 0.00309 -0.47984 D77 -1.57550 -0.00002 0.00000 -0.00406 -0.00406 -1.57956 D78 -1.96283 0.00043 0.00000 0.03493 0.03489 -1.92793 D79 2.20379 0.00038 0.00000 0.03717 0.03711 2.24090 D80 0.12085 0.00025 0.00000 0.03853 0.03855 0.15941 D81 1.96282 -0.00043 0.00000 -0.03491 -0.03487 1.92795 D82 -2.20379 -0.00038 0.00000 -0.03715 -0.03710 -2.24089 D83 -0.12086 -0.00025 0.00000 -0.03851 -0.03853 -0.15940 D84 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00001 D85 1.77239 0.00001 0.00000 -0.00504 -0.00505 1.76734 D86 -1.98394 -0.00049 0.00000 -0.02153 -0.02154 -2.00549 D87 -1.77230 -0.00001 0.00000 0.00487 0.00489 -1.76741 D88 0.00007 0.00000 0.00000 -0.00015 -0.00015 -0.00008 D89 2.52692 -0.00050 0.00000 -0.01664 -0.01664 2.51028 D90 1.98396 0.00049 0.00000 0.02155 0.02156 2.00552 D91 -2.52686 0.00050 0.00000 0.01653 0.01653 -2.51034 D92 -0.00001 0.00000 0.00000 0.00003 0.00003 0.00002 D93 1.92365 -0.00006 0.00000 -0.01622 -0.01616 1.90749 D94 -0.07552 -0.00013 0.00000 -0.02409 -0.02410 -0.09963 D95 -2.69196 0.00041 0.00000 -0.00706 -0.00702 -2.69898 D96 -1.92369 0.00006 0.00000 0.01624 0.01619 -1.90750 D97 0.07554 0.00013 0.00000 0.02404 0.02405 0.09959 D98 2.69191 -0.00041 0.00000 0.00717 0.00713 2.69904 Item Value Threshold Converged? Maximum Force 0.001012 0.000450 NO RMS Force 0.000249 0.000300 YES Maximum Displacement 0.043385 0.001800 NO RMS Displacement 0.008562 0.001200 NO Predicted change in Energy=-1.122810D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.331267 0.688780 0.046489 2 6 0 -1.331310 2.096833 0.046412 3 6 0 -0.388894 2.757804 0.818947 4 6 0 0.061398 2.172169 2.141636 5 6 0 0.061441 0.613744 2.141725 6 6 0 -0.388840 0.027939 0.819112 7 1 0 -1.896802 0.148563 -0.710321 8 1 0 -1.896882 2.636935 -0.710450 9 1 0 -0.286967 3.837968 0.724425 10 1 0 -0.286831 -1.052225 0.724687 11 1 0 -0.625465 0.251107 2.919077 12 1 0 1.044867 0.208393 2.403838 13 1 0 -0.625541 2.534858 2.918934 14 1 0 1.044798 2.577605 2.403714 15 6 0 3.214757 1.393001 1.041477 16 6 0 1.527649 2.087287 -0.298460 17 6 0 1.527708 0.698456 -0.298386 18 1 0 3.044587 1.393058 2.126946 19 1 0 1.248429 2.738047 -1.110287 20 1 0 1.248486 0.047566 -1.110105 21 1 0 4.292338 1.393018 0.830218 22 8 0 2.608500 2.540991 0.454084 23 8 0 2.608567 0.244904 0.454220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408053 0.000000 3 C 2.401171 1.386305 0.000000 4 C 2.920548 2.516997 1.515004 0.000000 5 C 2.516998 2.920555 2.559206 1.558425 0.000000 6 C 1.386299 2.401174 2.729866 2.559201 1.515000 7 H 1.088313 2.165222 3.379436 4.007891 3.490741 8 H 2.165222 1.088313 2.151208 3.490740 4.007897 9 H 3.386376 2.140538 1.089071 2.214662 3.539173 10 H 2.140537 3.386378 3.812561 3.539170 2.214665 11 H 2.990231 3.486707 3.278726 2.183272 1.098919 12 H 3.381402 3.843160 3.326718 2.211872 1.095509 13 H 3.486688 2.990210 2.125006 1.098918 2.183272 14 H 3.843157 3.381405 2.144629 1.095508 2.211872 15 C 4.706619 4.706618 3.859858 3.429449 3.429459 16 C 3.201283 2.879700 2.317613 2.848010 3.205557 17 C 2.879717 3.201301 3.026997 3.205557 2.848026 18 H 4.896163 4.896161 3.919463 3.083285 3.083296 19 H 3.491770 2.898993 2.530447 3.507743 4.061672 20 H 2.898963 3.491758 3.707782 4.061642 3.507710 21 H 5.721461 5.721461 4.876136 4.497526 4.497533 22 O 4.372480 3.985671 3.027293 3.077594 3.612467 23 O 3.985669 4.372479 3.928418 3.612449 3.077591 6 7 8 9 10 6 C 0.000000 7 H 2.151201 0.000000 8 H 3.379440 2.488373 0.000000 9 H 3.812567 4.273380 2.468436 0.000000 10 H 1.089071 2.468430 4.273382 4.890193 0.000000 11 H 2.125006 3.846992 4.525721 4.218608 2.574625 12 H 2.144630 4.284272 4.924480 4.215213 2.486388 13 H 3.278708 4.525704 3.846967 2.574606 4.218602 14 H 3.326722 4.924477 4.284277 2.486388 4.215214 15 C 3.859890 5.544858 5.544860 4.282575 4.282593 16 C 3.027014 3.956658 3.492745 2.721030 3.767718 17 C 2.317661 3.492756 3.956681 3.767721 2.721050 18 H 3.919490 5.832339 5.832338 4.363931 4.363953 19 H 3.707818 4.093639 3.172235 2.633142 4.482222 20 H 2.530434 3.172202 4.093642 4.482216 2.633097 21 H 4.876166 6.498260 6.498264 5.192206 5.192219 22 O 3.928450 5.232331 4.654440 3.184173 4.622485 23 O 3.027320 4.654437 5.232336 4.622470 3.184183 11 12 13 14 15 11 H 0.000000 12 H 1.748515 0.000000 13 H 2.283751 2.909988 0.000000 14 H 2.909978 2.369212 1.748517 0.000000 15 C 4.424546 2.822719 4.424541 2.822710 0.000000 16 C 4.284857 3.326520 3.897200 2.788422 2.263580 17 C 3.897223 2.788424 4.284857 3.326521 2.263572 18 H 3.924387 2.340723 3.924385 2.340707 1.098726 19 H 5.092360 4.334705 4.448333 3.523551 3.210247 20 H 4.448306 3.523510 5.092323 4.334687 3.210253 21 H 5.463706 3.798115 5.463704 3.798111 1.098095 22 O 4.666721 3.418699 4.066269 2.499512 1.424942 23 O 4.066266 2.499500 4.666707 3.418682 1.424944 16 17 18 19 20 16 C 0.000000 17 C 1.388831 0.000000 18 H 2.943747 2.943744 0.000000 19 H 1.077273 2.212942 3.938890 0.000000 20 H 2.212953 1.077270 3.938886 2.690481 0.000000 21 H 3.065849 3.065834 1.799551 3.852278 3.852289 22 O 1.392985 2.264786 2.075184 2.082278 3.242451 23 O 2.264792 1.392975 2.075182 3.242440 2.082276 21 22 23 21 H 0.000000 22 O 2.072349 0.000000 23 O 2.072348 2.296087 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.110582 0.704001 -0.723650 2 6 0 2.110578 -0.704052 -0.723618 3 6 0 1.194022 -1.364932 0.079503 4 6 0 0.787433 -0.779180 1.416222 5 6 0 0.787443 0.779245 1.416191 6 6 0 1.194060 1.364934 0.079457 7 1 0 2.650973 1.244141 -1.498668 8 1 0 2.650970 -1.244232 -1.498606 9 1 0 1.089011 -2.445099 -0.011536 10 1 0 1.089039 2.445094 -0.011650 11 1 0 1.499520 1.141919 2.170536 12 1 0 -0.186832 1.184650 1.710430 13 1 0 1.499519 -1.141833 2.170567 14 1 0 -0.186842 -1.184561 1.710489 15 6 0 -2.400333 0.000012 0.420163 16 6 0 -0.758165 -0.694435 -0.974407 17 6 0 -0.758178 0.694396 -0.974439 18 1 0 -2.194605 0.000032 1.499457 19 1 0 -0.505779 -1.345266 -1.794917 20 1 0 -0.505745 1.345215 -1.794942 21 1 0 -3.484271 0.000016 0.244409 22 8 0 -1.813731 -1.148044 -0.186736 23 8 0 -1.813721 1.148043 -0.186776 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9093594 1.0139445 0.9497336 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.6372561445 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex2\ex2_exo_TSoptafterfeeze_B3LYP_+pop_test1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000029 -0.002112 0.000007 Ang= 0.24 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757868. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.488665593 A.U. after 11 cycles NFock= 11 Conv=0.52D-08 -V/T= 2.0093 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 0.000038941 -0.000063799 0.000006628 2 6 0.000042132 0.000064186 0.000007224 3 6 -0.000354739 -0.000046680 -0.000025514 4 6 0.000000403 -0.000014093 0.000015054 5 6 0.000000386 0.000014448 0.000016487 6 6 -0.000351234 0.000045348 -0.000026500 7 1 -0.000015928 -0.000007213 0.000024729 8 1 -0.000015673 0.000007298 0.000024465 9 1 0.000035184 -0.000006169 0.000010829 10 1 0.000033940 0.000005954 0.000011785 11 1 -0.000023667 0.000003227 -0.000048399 12 1 0.000009612 0.000089328 0.000076432 13 1 -0.000023698 -0.000003070 -0.000048266 14 1 0.000010162 -0.000089277 0.000077154 15 6 0.000090623 0.000000225 -0.000599460 16 6 0.000285268 -0.000243422 0.000051908 17 6 0.000280290 0.000243249 0.000052821 18 1 -0.000195292 -0.000000025 -0.000111668 19 1 -0.000052062 0.000006525 0.000046742 20 1 -0.000050776 -0.000006311 0.000045372 21 1 -0.000070439 0.000000204 -0.000028800 22 8 0.000162630 -0.000156961 0.000210548 23 8 0.000163936 0.000157028 0.000210429 ------------------------------------------------------------------- Cartesian Forces: Max 0.000599460 RMS 0.000132655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000321888 RMS 0.000061816 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.04201 0.00052 0.00118 0.00208 0.00369 Eigenvalues --- 0.00705 0.01368 0.01400 0.01492 0.01500 Eigenvalues --- 0.01823 0.01977 0.02289 0.02364 0.02508 Eigenvalues --- 0.02904 0.03107 0.03306 0.03318 0.03725 Eigenvalues --- 0.04102 0.04285 0.04726 0.05029 0.05274 Eigenvalues --- 0.05284 0.05447 0.05484 0.06209 0.06462 Eigenvalues --- 0.08226 0.08326 0.08867 0.09324 0.11185 Eigenvalues --- 0.11770 0.12150 0.12713 0.15476 0.16218 Eigenvalues --- 0.16905 0.18875 0.22983 0.23903 0.25514 Eigenvalues --- 0.26024 0.27569 0.28222 0.29810 0.30385 Eigenvalues --- 0.30982 0.32065 0.33283 0.33971 0.35163 Eigenvalues --- 0.35183 0.36041 0.36144 0.38803 0.38924 Eigenvalues --- 0.40705 0.40971 0.43201 Eigenvectors required to have negative eigenvalues: R16 R8 D91 D89 D98 1 0.56339 0.56327 -0.17304 0.17299 0.14705 D95 R23 D85 D87 D5 1 -0.14700 -0.13290 -0.11393 0.11386 -0.10522 RFO step: Lambda0=2.380766925D-06 Lambda=-7.93989117D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00185953 RMS(Int)= 0.00000309 Iteration 2 RMS(Cart)= 0.00000252 RMS(Int)= 0.00000166 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000166 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66083 0.00001 0.00000 -0.00050 -0.00050 2.66034 R2 2.61973 -0.00006 0.00000 0.00044 0.00044 2.62017 R3 2.05661 -0.00001 0.00000 -0.00002 -0.00002 2.05659 R4 2.61974 -0.00006 0.00000 0.00041 0.00041 2.62014 R5 2.05661 -0.00001 0.00000 -0.00002 -0.00002 2.05659 R6 2.86294 -0.00004 0.00000 0.00026 0.00026 2.86320 R7 2.05805 0.00000 0.00000 0.00001 0.00001 2.05806 R8 4.37965 0.00024 0.00000 -0.00214 -0.00214 4.37752 R9 2.94500 -0.00014 0.00000 -0.00043 -0.00044 2.94456 R10 2.07665 -0.00002 0.00000 -0.00007 -0.00007 2.07658 R11 2.07021 0.00002 0.00000 0.00003 0.00003 2.07024 R12 2.86294 -0.00004 0.00000 0.00028 0.00028 2.86322 R13 2.07666 -0.00002 0.00000 -0.00008 -0.00008 2.07658 R14 2.07021 0.00002 0.00000 0.00003 0.00003 2.07024 R15 2.05805 0.00000 0.00000 0.00001 0.00001 2.05806 R16 4.37974 0.00024 0.00000 -0.00263 -0.00263 4.37712 R17 4.42332 0.00003 0.00000 0.01166 0.01166 4.43499 R18 4.42329 0.00003 0.00000 0.01170 0.01170 4.43500 R19 2.07629 0.00007 0.00000 -0.00014 -0.00014 2.07615 R20 2.07510 -0.00006 0.00000 -0.00017 -0.00017 2.07493 R21 2.69275 -0.00032 0.00000 -0.00111 -0.00111 2.69164 R22 2.69275 -0.00032 0.00000 -0.00113 -0.00113 2.69162 R23 2.62451 -0.00016 0.00000 0.00068 0.00068 2.62519 R24 2.03575 -0.00002 0.00000 0.00002 0.00002 2.03577 R25 2.63236 -0.00001 0.00000 -0.00020 -0.00020 2.63216 R26 2.03575 -0.00002 0.00000 0.00003 0.00003 2.03578 R27 2.63234 -0.00001 0.00000 -0.00014 -0.00014 2.63220 A1 2.06774 -0.00002 0.00000 -0.00024 -0.00024 2.06750 A2 2.09016 0.00002 0.00000 0.00030 0.00030 2.09046 A3 2.09926 0.00001 0.00000 0.00010 0.00010 2.09935 A4 2.06773 -0.00002 0.00000 -0.00020 -0.00020 2.06753 A5 2.09016 0.00002 0.00000 0.00029 0.00029 2.09045 A6 2.09926 0.00001 0.00000 0.00008 0.00008 2.09934 A7 2.09933 0.00002 0.00000 -0.00030 -0.00030 2.09904 A8 2.08076 -0.00001 0.00000 -0.00004 -0.00004 2.08072 A9 1.72698 0.00007 0.00000 0.00040 0.00040 1.72738 A10 2.01679 -0.00001 0.00000 -0.00039 -0.00039 2.01640 A11 1.63415 -0.00006 0.00000 0.00079 0.00079 1.63494 A12 1.73930 -0.00002 0.00000 0.00045 0.00045 1.73975 A13 1.96775 0.00000 0.00000 -0.00017 -0.00017 1.96758 A14 1.87986 -0.00001 0.00000 -0.00020 -0.00020 1.87966 A15 1.90986 0.00000 0.00000 0.00061 0.00062 1.91048 A16 1.90712 -0.00001 0.00000 0.00026 0.00026 1.90738 A17 1.94986 -0.00001 0.00000 -0.00082 -0.00082 1.94904 A18 1.84396 0.00003 0.00000 0.00036 0.00036 1.84432 A19 1.96775 0.00000 0.00000 -0.00016 -0.00016 1.96759 A20 1.90712 -0.00001 0.00000 0.00027 0.00027 1.90739 A21 1.94986 -0.00001 0.00000 -0.00082 -0.00082 1.94904 A22 1.87986 -0.00001 0.00000 -0.00021 -0.00021 1.87965 A23 1.90987 0.00000 0.00000 0.00061 0.00061 1.91048 A24 1.84395 0.00003 0.00000 0.00037 0.00038 1.84433 A25 2.09935 0.00002 0.00000 -0.00035 -0.00035 2.09900 A26 2.08076 -0.00001 0.00000 -0.00006 -0.00006 2.08071 A27 1.72695 0.00007 0.00000 0.00050 0.00050 1.72746 A28 2.01680 -0.00001 0.00000 -0.00042 -0.00042 2.01638 A29 1.63413 -0.00006 0.00000 0.00090 0.00090 1.63503 A30 1.73927 -0.00002 0.00000 0.00048 0.00048 1.73975 A31 2.15477 0.00002 0.00000 0.00106 0.00105 2.15581 A32 2.15477 0.00002 0.00000 0.00106 0.00105 2.15583 A33 1.91989 0.00011 0.00000 0.00079 0.00079 1.92069 A34 1.91911 -0.00013 0.00000 -0.00112 -0.00112 1.91798 A35 1.91910 -0.00013 0.00000 -0.00111 -0.00111 1.91800 A36 1.91579 -0.00001 0.00000 0.00037 0.00037 1.91616 A37 1.91579 -0.00001 0.00000 0.00038 0.00038 1.91617 A38 1.87363 0.00017 0.00000 0.00068 0.00068 1.87431 A39 1.86432 -0.00002 0.00000 -0.00011 -0.00011 1.86421 A40 1.54502 -0.00007 0.00000 -0.00040 -0.00041 1.54462 A41 1.86184 0.00011 0.00000 0.00298 0.00298 1.86481 A42 2.21947 0.00003 0.00000 -0.00097 -0.00097 2.21850 A43 1.90249 -0.00002 0.00000 -0.00023 -0.00023 1.90226 A44 1.99487 -0.00001 0.00000 -0.00012 -0.00012 1.99475 A45 1.86429 -0.00002 0.00000 0.00001 0.00001 1.86430 A46 1.54497 -0.00007 0.00000 -0.00022 -0.00022 1.54474 A47 1.86183 0.00011 0.00000 0.00300 0.00300 1.86483 A48 2.21950 0.00003 0.00000 -0.00106 -0.00106 2.21844 A49 1.90251 -0.00002 0.00000 -0.00029 -0.00029 1.90222 A50 1.99489 -0.00001 0.00000 -0.00018 -0.00018 1.99471 A51 1.06128 -0.00005 0.00000 -0.00403 -0.00402 1.05726 A52 1.82260 0.00011 0.00000 0.00109 0.00108 1.82369 A53 1.82261 0.00011 0.00000 0.00106 0.00106 1.82367 A54 1.86546 -0.00006 0.00000 -0.00002 -0.00001 1.86545 A55 1.86546 -0.00006 0.00000 -0.00001 0.00000 1.86546 D1 0.00003 0.00000 0.00000 -0.00008 -0.00008 -0.00005 D2 2.89925 0.00001 0.00000 0.00071 0.00071 2.89995 D3 -2.89921 -0.00001 0.00000 -0.00079 -0.00079 -2.90000 D4 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D5 0.59877 -0.00001 0.00000 0.00143 0.00143 0.60020 D6 -2.99619 0.00000 0.00000 -0.00072 -0.00072 -2.99691 D7 -1.13894 0.00002 0.00000 0.00015 0.00015 -1.13879 D8 -2.78648 0.00000 0.00000 0.00218 0.00218 -2.78430 D9 -0.09825 0.00001 0.00000 0.00003 0.00003 -0.09823 D10 1.75900 0.00003 0.00000 0.00089 0.00089 1.75989 D11 -0.59882 0.00001 0.00000 -0.00127 -0.00127 -0.60009 D12 2.99622 0.00000 0.00000 0.00063 0.00063 2.99684 D13 1.13892 -0.00002 0.00000 -0.00016 -0.00016 1.13877 D14 2.78645 0.00000 0.00000 -0.00209 -0.00209 2.78437 D15 0.09830 -0.00001 0.00000 -0.00019 -0.00019 0.09811 D16 -1.75899 -0.00003 0.00000 -0.00097 -0.00097 -1.75997 D17 0.56719 0.00000 0.00000 0.00119 0.00119 0.56838 D18 -1.53821 0.00002 0.00000 0.00110 0.00110 -1.53711 D19 2.74854 -0.00001 0.00000 0.00047 0.00047 2.74901 D20 -3.01202 0.00001 0.00000 -0.00055 -0.00055 -3.01256 D21 1.16578 0.00002 0.00000 -0.00064 -0.00064 1.16514 D22 -0.83066 -0.00001 0.00000 -0.00127 -0.00128 -0.83193 D23 -1.22289 -0.00005 0.00000 0.00029 0.00029 -1.22260 D24 2.95490 -0.00003 0.00000 0.00020 0.00020 2.95510 D25 0.95846 -0.00006 0.00000 -0.00043 -0.00044 0.95803 D26 -0.98633 0.00000 0.00000 -0.00004 -0.00004 -0.98636 D27 1.25773 0.00000 0.00000 -0.00124 -0.00124 1.25649 D28 -3.01904 -0.00002 0.00000 -0.00117 -0.00117 -3.02021 D29 1.13308 0.00002 0.00000 -0.00010 -0.00010 1.13298 D30 -2.90605 0.00002 0.00000 -0.00130 -0.00130 -2.90735 D31 -0.89964 0.00000 0.00000 -0.00123 -0.00123 -0.90087 D32 -3.11342 -0.00001 0.00000 -0.00025 -0.00025 -3.11367 D33 -0.86936 -0.00001 0.00000 -0.00146 -0.00146 -0.87082 D34 1.13705 -0.00003 0.00000 -0.00138 -0.00138 1.13566 D35 -0.00002 0.00000 0.00000 0.00010 0.00010 0.00009 D36 -2.08974 0.00001 0.00000 0.00030 0.00030 -2.08944 D37 2.15938 -0.00001 0.00000 0.00015 0.00015 2.15953 D38 2.08970 -0.00001 0.00000 -0.00007 -0.00007 2.08963 D39 -0.00002 0.00000 0.00000 0.00012 0.00012 0.00010 D40 -2.03409 -0.00002 0.00000 -0.00002 -0.00002 -2.03411 D41 -2.15941 0.00001 0.00000 0.00005 0.00005 -2.15936 D42 2.03406 0.00002 0.00000 0.00024 0.00024 2.03430 D43 -0.00001 0.00000 0.00000 0.00010 0.00010 0.00009 D44 -1.77941 0.00005 0.00000 0.00531 0.00531 -1.77410 D45 0.41229 0.00004 0.00000 0.00495 0.00496 0.41725 D46 2.48432 0.00004 0.00000 0.00505 0.00505 2.48938 D47 -0.56715 0.00000 0.00000 -0.00139 -0.00139 -0.56854 D48 3.01198 -0.00001 0.00000 0.00059 0.00059 3.01258 D49 1.22290 0.00005 0.00000 -0.00032 -0.00032 1.22258 D50 1.53824 -0.00002 0.00000 -0.00130 -0.00130 1.53694 D51 -1.16581 -0.00002 0.00000 0.00068 0.00068 -1.16513 D52 -2.95489 0.00003 0.00000 -0.00023 -0.00023 -2.95512 D53 -2.74851 0.00001 0.00000 -0.00067 -0.00066 -2.74917 D54 0.83063 0.00001 0.00000 0.00132 0.00132 0.83195 D55 -0.95846 0.00006 0.00000 0.00040 0.00041 -0.95805 D56 -0.41227 -0.00004 0.00000 -0.00512 -0.00512 -0.41738 D57 1.77943 -0.00005 0.00000 -0.00547 -0.00547 1.77396 D58 -2.48430 -0.00004 0.00000 -0.00523 -0.00523 -2.48952 D59 0.98631 0.00000 0.00000 0.00007 0.00007 0.98638 D60 -1.25775 0.00000 0.00000 0.00128 0.00128 -1.25647 D61 3.01903 0.00002 0.00000 0.00120 0.00120 3.02024 D62 -1.13309 -0.00002 0.00000 0.00014 0.00014 -1.13295 D63 2.90603 -0.00002 0.00000 0.00135 0.00135 2.90738 D64 0.89962 0.00000 0.00000 0.00127 0.00128 0.90090 D65 3.11340 0.00001 0.00000 0.00030 0.00030 3.11370 D66 0.86934 0.00001 0.00000 0.00151 0.00151 0.87085 D67 -1.13707 0.00003 0.00000 0.00143 0.00143 -1.13563 D68 0.44627 0.00004 0.00000 0.00514 0.00514 0.45140 D69 -1.27608 -0.00002 0.00000 0.00518 0.00518 -1.27089 D70 -0.44628 -0.00004 0.00000 -0.00506 -0.00506 -0.45134 D71 1.27605 0.00002 0.00000 -0.00507 -0.00507 1.27098 D72 -2.59172 -0.00001 0.00000 -0.00195 -0.00195 -2.59367 D73 2.59174 0.00001 0.00000 0.00192 0.00192 2.59366 D74 1.57957 0.00002 0.00000 -0.00220 -0.00219 1.57738 D75 0.47985 0.00003 0.00000 0.00168 0.00167 0.48152 D76 -0.47984 -0.00003 0.00000 -0.00168 -0.00168 -0.48152 D77 -1.57956 -0.00002 0.00000 0.00219 0.00219 -1.57737 D78 -1.92793 0.00007 0.00000 0.00085 0.00085 -1.92708 D79 2.24090 0.00002 0.00000 0.00035 0.00035 2.24125 D80 0.15941 -0.00006 0.00000 -0.00071 -0.00071 0.15870 D81 1.92795 -0.00007 0.00000 -0.00091 -0.00091 1.92704 D82 -2.24089 -0.00002 0.00000 -0.00039 -0.00039 -2.24128 D83 -0.15940 0.00006 0.00000 0.00067 0.00067 -0.15873 D84 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D85 1.76734 -0.00010 0.00000 -0.00079 -0.00079 1.76655 D86 -2.00549 -0.00011 0.00000 -0.00338 -0.00338 -2.00887 D87 -1.76741 0.00010 0.00000 0.00106 0.00106 -1.76635 D88 -0.00008 0.00000 0.00000 0.00028 0.00028 0.00021 D89 2.51028 -0.00001 0.00000 -0.00231 -0.00230 2.50798 D90 2.00552 0.00011 0.00000 0.00329 0.00329 2.00881 D91 -2.51034 0.00001 0.00000 0.00251 0.00251 -2.50782 D92 0.00002 0.00000 0.00000 -0.00007 -0.00007 -0.00005 D93 1.90749 0.00008 0.00000 0.00185 0.00186 1.90934 D94 -0.09963 0.00005 0.00000 0.00054 0.00054 -0.09908 D95 -2.69898 0.00004 0.00000 0.00279 0.00279 -2.69619 D96 -1.90750 -0.00008 0.00000 -0.00185 -0.00186 -1.90935 D97 0.09959 -0.00005 0.00000 -0.00042 -0.00042 0.09917 D98 2.69904 -0.00005 0.00000 -0.00299 -0.00299 2.69604 Item Value Threshold Converged? Maximum Force 0.000322 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.009835 0.001800 NO RMS Displacement 0.001859 0.001200 NO Predicted change in Energy=-2.779480D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.331011 0.688905 0.045720 2 6 0 -1.331081 2.096695 0.045657 3 6 0 -0.388809 2.757535 0.818867 4 6 0 0.059300 2.172078 2.142531 5 6 0 0.059347 0.613884 2.142610 6 6 0 -0.388612 0.028256 0.818960 7 1 0 -1.896657 0.148409 -0.710790 8 1 0 -1.896783 2.637064 -0.710904 9 1 0 -0.287122 3.837778 0.724944 10 1 0 -0.286852 -1.051994 0.725182 11 1 0 -0.629022 0.250974 2.918482 12 1 0 1.042620 0.209367 2.406639 13 1 0 -0.629017 2.535021 2.918437 14 1 0 1.042571 2.576685 2.406433 15 6 0 3.218080 1.392963 1.038544 16 6 0 1.527805 2.087445 -0.296327 17 6 0 1.527788 0.698255 -0.296217 18 1 0 3.049370 1.393037 2.124163 19 1 0 1.248255 2.737370 -1.108721 20 1 0 1.248374 0.048260 -1.108608 21 1 0 4.295124 1.392975 0.825014 22 8 0 2.610507 2.540770 0.453586 23 8 0 2.610550 0.245068 0.453733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407790 0.000000 3 C 2.400985 1.386521 0.000000 4 C 2.920511 2.517086 1.515140 0.000000 5 C 2.517076 2.920485 2.558981 1.558194 0.000000 6 C 1.386533 2.400976 2.729279 2.558992 1.515149 7 H 1.088301 2.165158 3.379496 4.007798 3.490632 8 H 2.165156 1.088302 2.151441 3.490639 4.007773 9 H 3.386215 2.140713 1.089076 2.214525 3.538830 10 H 2.140716 3.386209 3.812045 3.538833 2.214521 11 H 2.989537 3.486072 3.278557 2.183238 1.098878 12 H 3.382014 3.843267 3.326135 2.211087 1.095523 13 H 3.486179 2.989630 2.124949 1.098880 2.183237 14 H 3.843250 3.381994 2.145209 1.095525 2.211091 15 C 4.709100 4.709132 3.862637 3.435652 3.435625 16 C 3.200897 2.879282 2.316482 2.848105 3.205646 17 C 2.879191 3.200881 3.026118 3.205636 2.848036 18 H 4.899333 4.899354 3.922592 3.089945 3.089928 19 H 3.490208 2.897589 2.529027 3.507679 4.061262 20 H 2.897606 3.490272 3.706170 4.061330 3.507724 21 H 5.723321 5.723355 4.878656 4.503894 4.503870 22 O 4.373937 3.987446 3.029243 3.081742 3.615814 23 O 3.987401 4.373957 3.929627 3.615838 3.081714 6 7 8 9 10 6 C 0.000000 7 H 2.151458 0.000000 8 H 3.379489 2.488655 0.000000 9 H 3.812034 4.273568 2.468681 0.000000 10 H 1.089077 2.468695 4.273566 4.889772 0.000000 11 H 2.124945 3.845651 4.524719 4.218254 2.573980 12 H 2.145215 4.285024 4.924721 4.214461 2.487132 13 H 3.278638 4.524834 3.845745 2.574001 4.218308 14 H 3.326086 4.924700 4.285002 2.487136 4.214414 15 C 3.862496 5.547037 5.547088 4.285079 4.284923 16 C 3.026017 3.957093 3.493102 2.720408 3.767298 17 C 2.316270 3.492996 3.957099 3.767396 2.720210 18 H 3.922487 5.835173 5.835207 4.366549 4.366429 19 H 3.706020 4.092864 3.171685 2.632605 4.480963 20 H 2.528960 3.171672 4.092931 4.481083 2.632539 21 H 4.878511 6.499676 6.499732 5.194617 5.194453 22 O 3.929496 5.233898 4.656284 3.186239 4.623463 23 O 3.029087 4.656218 5.233935 4.623594 3.186062 11 12 13 14 15 11 H 0.000000 12 H 1.748743 0.000000 13 H 2.284047 2.909463 0.000000 14 H 2.909528 2.367319 1.748740 0.000000 15 C 4.431535 2.829349 4.431529 2.829339 0.000000 16 C 4.284802 3.326952 3.897039 2.789215 2.263010 17 C 3.896945 2.789235 4.284800 3.326898 2.263027 18 H 3.932661 2.346895 3.932624 2.346900 1.098650 19 H 5.091630 4.334841 4.447819 3.524831 3.209110 20 H 4.447827 3.524947 5.091725 4.334836 3.209086 21 H 5.471196 3.805424 5.471184 3.805411 1.098006 22 O 4.670485 3.421715 4.070632 2.504661 1.424353 23 O 4.070608 2.504700 4.670486 3.421700 1.424346 16 17 18 19 20 16 C 0.000000 17 C 1.389190 0.000000 18 H 2.942131 2.942137 0.000000 19 H 1.077281 2.212757 3.937358 0.000000 20 H 2.212726 1.077286 3.937362 2.689110 0.000000 21 H 3.065574 3.065606 1.799914 3.850992 3.850953 22 O 1.392880 2.264806 2.073818 2.082111 3.241676 23 O 2.264791 1.392902 2.073821 3.241709 2.082106 21 22 23 21 H 0.000000 22 O 2.072034 0.000000 23 O 2.072035 2.295702 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.110166 0.703999 -0.725711 2 6 0 2.110227 -0.703791 -0.725806 3 6 0 1.194372 -1.364644 0.078510 4 6 0 0.790843 -0.779212 1.416450 5 6 0 0.790806 0.778982 1.416563 6 6 0 1.194192 1.364636 0.078667 7 1 0 2.650165 1.244509 -1.500727 8 1 0 2.650275 -1.244146 -1.500897 9 1 0 1.089591 -2.444884 -0.011978 10 1 0 1.089355 2.444888 -0.011628 11 1 0 1.504772 1.141872 2.168956 12 1 0 -0.183072 1.183498 1.713379 13 1 0 1.504754 -1.142175 2.168863 14 1 0 -0.183042 -1.183821 1.713122 15 6 0 -2.403131 -0.000061 0.418874 16 6 0 -0.758508 -0.694521 -0.971863 17 6 0 -0.758480 0.694669 -0.971725 18 1 0 -2.198162 -0.000158 1.498235 19 1 0 -0.506322 -1.344430 -1.793177 20 1 0 -0.506423 1.344679 -1.793004 21 1 0 -3.486721 -0.000063 0.241531 22 8 0 -1.815493 -1.147858 -0.186125 23 8 0 -1.815519 1.147844 -0.185928 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100651 1.0129573 0.9488536 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5602937937 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex2\ex2_exo_TSoptafterfeeze_B3LYP_+pop_test1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000050 -0.000344 -0.000012 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=164757868. 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(RB3LYP) = -500.488668687 A.U. after 9 cycles NFock= 9 Conv=0.48D-08 -V/T= 2.0093 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 0.000035471 -0.000053091 0.000005451 2 6 0.000030835 0.000052409 0.000004133 3 6 -0.000100913 -0.000009507 0.000022503 4 6 0.000006235 0.000002082 -0.000034772 5 6 0.000006505 -0.000002456 -0.000036558 6 6 -0.000107024 0.000010901 0.000023998 7 1 -0.000004801 -0.000004520 0.000007983 8 1 -0.000004944 0.000004311 0.000008177 9 1 0.000027442 -0.000005703 -0.000013625 10 1 0.000029062 0.000005927 -0.000014527 11 1 -0.000012146 -0.000000383 -0.000006295 12 1 -0.000003088 0.000010224 0.000046992 13 1 -0.000011916 0.000000268 -0.000006429 14 1 -0.000003870 -0.000010371 0.000046400 15 6 0.000095510 -0.000000273 -0.000003063 16 6 0.000049741 -0.000130485 -0.000032813 17 6 0.000058627 0.000131310 -0.000036118 18 1 -0.000016524 -0.000000011 0.000010697 19 1 -0.000022241 0.000017791 0.000030890 20 1 -0.000024336 -0.000017776 0.000032598 21 1 -0.000003121 -0.000000338 -0.000014724 22 8 -0.000011459 0.000069802 -0.000020876 23 8 -0.000013045 -0.000070113 -0.000020022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000131310 RMS 0.000039490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049878 RMS 0.000012906 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.04019 0.00052 0.00103 0.00208 0.00369 Eigenvalues --- 0.00462 0.01368 0.01439 0.01478 0.01492 Eigenvalues --- 0.01811 0.01977 0.02289 0.02358 0.02508 Eigenvalues --- 0.02905 0.03107 0.03310 0.03318 0.03725 Eigenvalues --- 0.04103 0.04284 0.04725 0.05001 0.05274 Eigenvalues --- 0.05287 0.05447 0.05478 0.06161 0.06462 Eigenvalues --- 0.08225 0.08322 0.08875 0.09331 0.11184 Eigenvalues --- 0.11771 0.12150 0.12713 0.15477 0.16190 Eigenvalues --- 0.16905 0.18892 0.23026 0.23903 0.25515 Eigenvalues --- 0.26022 0.27565 0.28223 0.29802 0.30385 Eigenvalues --- 0.30981 0.32063 0.33287 0.33982 0.35163 Eigenvalues --- 0.35184 0.36041 0.36145 0.38803 0.38924 Eigenvalues --- 0.40705 0.40978 0.43195 Eigenvectors required to have negative eigenvalues: R8 R16 D89 D91 D95 1 0.56744 0.56586 0.16958 -0.16894 -0.14625 D98 R23 D87 D85 D11 1 0.14563 -0.13201 0.11830 -0.11744 0.10488 RFO step: Lambda0=2.271669273D-07 Lambda=-9.91453902D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00117286 RMS(Int)= 0.00000156 Iteration 2 RMS(Cart)= 0.00000125 RMS(Int)= 0.00000076 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66034 0.00003 0.00000 -0.00006 -0.00006 2.66027 R2 2.62017 -0.00004 0.00000 0.00011 0.00011 2.62028 R3 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R4 2.62014 -0.00004 0.00000 0.00025 0.00025 2.62039 R5 2.05659 0.00000 0.00000 -0.00001 -0.00001 2.05658 R6 2.86320 -0.00001 0.00000 -0.00001 -0.00001 2.86319 R7 2.05806 0.00000 0.00000 -0.00001 -0.00001 2.05805 R8 4.37752 0.00004 0.00000 -0.00277 -0.00277 4.37475 R9 2.94456 -0.00001 0.00000 -0.00007 -0.00007 2.94449 R10 2.07658 0.00000 0.00000 0.00002 0.00002 2.07660 R11 2.07024 0.00002 0.00000 0.00002 0.00002 2.07026 R12 2.86322 -0.00001 0.00000 -0.00011 -0.00011 2.86311 R13 2.07658 0.00000 0.00000 0.00003 0.00003 2.07661 R14 2.07024 0.00002 0.00000 0.00004 0.00004 2.07028 R15 2.05806 0.00000 0.00000 -0.00002 -0.00002 2.05804 R16 4.37712 0.00004 0.00000 -0.00058 -0.00058 4.37654 R17 4.43499 0.00001 0.00000 0.00856 0.00856 4.44355 R18 4.43500 0.00002 0.00000 0.00865 0.00865 4.44365 R19 2.07615 0.00005 0.00000 0.00002 0.00002 2.07616 R20 2.07493 0.00000 0.00000 -0.00001 -0.00001 2.07492 R21 2.69164 0.00003 0.00000 0.00030 0.00030 2.69193 R22 2.69162 0.00003 0.00000 0.00037 0.00037 2.69200 R23 2.62519 -0.00005 0.00000 0.00005 0.00005 2.62524 R24 2.03577 -0.00001 0.00000 0.00000 0.00000 2.03577 R25 2.63216 0.00002 0.00000 0.00017 0.00017 2.63233 R26 2.03578 -0.00001 0.00000 -0.00005 -0.00005 2.03573 R27 2.63220 0.00002 0.00000 -0.00007 -0.00007 2.63214 A1 2.06750 0.00000 0.00000 -0.00004 -0.00004 2.06747 A2 2.09046 0.00000 0.00000 0.00007 0.00007 2.09053 A3 2.09935 0.00000 0.00000 0.00001 0.00001 2.09936 A4 2.06753 0.00000 0.00000 -0.00020 -0.00020 2.06734 A5 2.09045 0.00001 0.00000 0.00010 0.00010 2.09055 A6 2.09934 0.00000 0.00000 0.00008 0.00008 2.09942 A7 2.09904 0.00000 0.00000 -0.00045 -0.00045 2.09858 A8 2.08072 0.00000 0.00000 0.00010 0.00010 2.08083 A9 1.72738 0.00000 0.00000 0.00017 0.00017 1.72755 A10 2.01640 0.00000 0.00000 -0.00002 -0.00002 2.01637 A11 1.63494 0.00000 0.00000 0.00116 0.00116 1.63610 A12 1.73975 -0.00001 0.00000 -0.00049 -0.00049 1.73927 A13 1.96758 0.00000 0.00000 -0.00005 -0.00005 1.96754 A14 1.87966 -0.00001 0.00000 -0.00029 -0.00029 1.87937 A15 1.91048 0.00001 0.00000 0.00063 0.00063 1.91111 A16 1.90738 0.00000 0.00000 -0.00010 -0.00010 1.90728 A17 1.94904 -0.00001 0.00000 -0.00015 -0.00015 1.94889 A18 1.84432 0.00000 0.00000 -0.00005 -0.00005 1.84427 A19 1.96759 0.00000 0.00000 -0.00007 -0.00007 1.96751 A20 1.90739 0.00000 0.00000 -0.00012 -0.00012 1.90727 A21 1.94904 -0.00001 0.00000 -0.00013 -0.00014 1.94890 A22 1.87965 -0.00001 0.00000 -0.00021 -0.00021 1.87944 A23 1.91048 0.00001 0.00000 0.00062 0.00063 1.91111 A24 1.84433 0.00000 0.00000 -0.00010 -0.00010 1.84423 A25 2.09900 0.00000 0.00000 -0.00022 -0.00022 2.09878 A26 2.08071 0.00000 0.00000 0.00018 0.00018 2.08089 A27 1.72746 0.00000 0.00000 -0.00027 -0.00027 1.72719 A28 2.01638 0.00000 0.00000 0.00008 0.00008 2.01646 A29 1.63503 0.00000 0.00000 0.00067 0.00067 1.63570 A30 1.73975 -0.00001 0.00000 -0.00050 -0.00050 1.73925 A31 2.15581 0.00001 0.00000 0.00010 0.00010 2.15591 A32 2.15583 0.00001 0.00000 -0.00004 -0.00004 2.15579 A33 1.92069 0.00002 0.00000 0.00022 0.00022 1.92090 A34 1.91798 -0.00001 0.00000 -0.00005 -0.00005 1.91793 A35 1.91800 -0.00001 0.00000 -0.00013 -0.00013 1.91787 A36 1.91616 0.00000 0.00000 0.00001 0.00001 1.91617 A37 1.91617 0.00000 0.00000 -0.00005 -0.00005 1.91612 A38 1.87431 0.00000 0.00000 0.00000 0.00000 1.87431 A39 1.86421 0.00000 0.00000 0.00030 0.00030 1.86451 A40 1.54462 -0.00002 0.00000 -0.00015 -0.00015 1.54447 A41 1.86481 0.00000 0.00000 0.00079 0.00079 1.86560 A42 2.21850 0.00001 0.00000 -0.00020 -0.00020 2.21830 A43 1.90226 0.00002 0.00000 -0.00002 -0.00002 1.90223 A44 1.99475 -0.00002 0.00000 -0.00032 -0.00032 1.99443 A45 1.86430 0.00000 0.00000 -0.00019 -0.00019 1.86411 A46 1.54474 -0.00002 0.00000 -0.00087 -0.00087 1.54387 A47 1.86483 0.00000 0.00000 0.00067 0.00067 1.86550 A48 2.21844 0.00001 0.00000 0.00016 0.00016 2.21860 A49 1.90222 0.00002 0.00000 0.00021 0.00021 1.90243 A50 1.99471 -0.00002 0.00000 -0.00009 -0.00009 1.99462 A51 1.05726 -0.00001 0.00000 -0.00242 -0.00242 1.05484 A52 1.82369 0.00001 0.00000 -0.00021 -0.00021 1.82348 A53 1.82367 0.00001 0.00000 -0.00010 -0.00010 1.82357 A54 1.86545 -0.00001 0.00000 0.00003 0.00003 1.86548 A55 1.86546 -0.00001 0.00000 -0.00001 -0.00002 1.86544 D1 -0.00005 0.00000 0.00000 0.00029 0.00029 0.00024 D2 2.89995 0.00000 0.00000 0.00021 0.00021 2.90016 D3 -2.90000 0.00000 0.00000 0.00008 0.00008 -2.89992 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.60020 0.00000 0.00000 0.00061 0.00061 0.60081 D6 -2.99691 0.00001 0.00000 0.00075 0.00075 -2.99616 D7 -1.13879 0.00000 0.00000 0.00004 0.00004 -1.13875 D8 -2.78430 0.00000 0.00000 0.00083 0.00083 -2.78347 D9 -0.09823 0.00001 0.00000 0.00097 0.00097 -0.09726 D10 1.75989 0.00000 0.00000 0.00026 0.00026 1.76015 D11 -0.60009 0.00000 0.00000 -0.00129 -0.00129 -0.60137 D12 2.99684 -0.00001 0.00000 -0.00037 -0.00037 2.99647 D13 1.13877 0.00000 0.00000 0.00007 0.00007 1.13884 D14 2.78437 0.00000 0.00000 -0.00121 -0.00121 2.78316 D15 0.09811 -0.00001 0.00000 -0.00029 -0.00029 0.09782 D16 -1.75997 0.00000 0.00000 0.00015 0.00015 -1.75982 D17 0.56838 0.00000 0.00000 0.00138 0.00138 0.56976 D18 -1.53711 0.00000 0.00000 0.00174 0.00174 -1.53536 D19 2.74901 0.00000 0.00000 0.00163 0.00163 2.75064 D20 -3.01256 0.00001 0.00000 0.00054 0.00054 -3.01203 D21 1.16514 0.00001 0.00000 0.00089 0.00089 1.16603 D22 -0.83193 0.00001 0.00000 0.00079 0.00078 -0.83115 D23 -1.22260 0.00000 0.00000 0.00057 0.00057 -1.22203 D24 2.95510 0.00000 0.00000 0.00093 0.00093 2.95602 D25 0.95803 0.00000 0.00000 0.00082 0.00082 0.95884 D26 -0.98636 0.00000 0.00000 -0.00018 -0.00018 -0.98654 D27 1.25649 0.00000 0.00000 -0.00039 -0.00039 1.25610 D28 -3.02021 -0.00002 0.00000 -0.00069 -0.00069 -3.02090 D29 1.13298 0.00000 0.00000 -0.00035 -0.00035 1.13262 D30 -2.90735 0.00001 0.00000 -0.00056 -0.00057 -2.90791 D31 -0.90087 -0.00002 0.00000 -0.00086 -0.00086 -0.90173 D32 -3.11367 0.00000 0.00000 -0.00020 -0.00020 -3.11387 D33 -0.87082 0.00001 0.00000 -0.00041 -0.00041 -0.87122 D34 1.13566 -0.00002 0.00000 -0.00070 -0.00070 1.13496 D35 0.00009 0.00000 0.00000 -0.00051 -0.00051 -0.00042 D36 -2.08944 0.00001 0.00000 -0.00012 -0.00012 -2.08956 D37 2.15953 0.00001 0.00000 0.00015 0.00016 2.15969 D38 2.08963 -0.00001 0.00000 -0.00098 -0.00098 2.08865 D39 0.00010 0.00000 0.00000 -0.00059 -0.00059 -0.00049 D40 -2.03411 0.00000 0.00000 -0.00032 -0.00032 -2.03443 D41 -2.15936 -0.00001 0.00000 -0.00119 -0.00119 -2.16055 D42 2.03430 0.00000 0.00000 -0.00080 -0.00080 2.03349 D43 0.00009 0.00000 0.00000 -0.00053 -0.00053 -0.00044 D44 -1.77410 0.00001 0.00000 0.00371 0.00371 -1.77039 D45 0.41725 0.00001 0.00000 0.00401 0.00401 0.42125 D46 2.48938 0.00001 0.00000 0.00377 0.00377 2.49315 D47 -0.56854 0.00000 0.00000 -0.00044 -0.00044 -0.56898 D48 3.01258 -0.00001 0.00000 -0.00060 -0.00060 3.01198 D49 1.22258 0.00000 0.00000 -0.00039 -0.00039 1.22219 D50 1.53694 0.00000 0.00000 -0.00077 -0.00077 1.53617 D51 -1.16513 -0.00001 0.00000 -0.00093 -0.00093 -1.16606 D52 -2.95512 0.00000 0.00000 -0.00072 -0.00072 -2.95585 D53 -2.74917 0.00000 0.00000 -0.00068 -0.00068 -2.74985 D54 0.83195 -0.00001 0.00000 -0.00084 -0.00084 0.83111 D55 -0.95805 0.00000 0.00000 -0.00063 -0.00063 -0.95868 D56 -0.41738 -0.00001 0.00000 -0.00321 -0.00321 -0.42059 D57 1.77396 -0.00001 0.00000 -0.00294 -0.00294 1.77102 D58 -2.48952 -0.00001 0.00000 -0.00293 -0.00293 -2.49246 D59 0.98638 0.00000 0.00000 0.00008 0.00008 0.98647 D60 -1.25647 0.00000 0.00000 0.00027 0.00027 -1.25620 D61 3.02024 0.00002 0.00000 0.00056 0.00056 3.02080 D62 -1.13295 0.00000 0.00000 0.00021 0.00021 -1.13275 D63 2.90738 -0.00001 0.00000 0.00039 0.00039 2.90777 D64 0.90090 0.00002 0.00000 0.00069 0.00069 0.90159 D65 3.11370 0.00000 0.00000 0.00005 0.00005 3.11375 D66 0.87085 -0.00001 0.00000 0.00023 0.00023 0.87108 D67 -1.13563 0.00002 0.00000 0.00053 0.00053 -1.13510 D68 0.45140 0.00001 0.00000 0.00345 0.00345 0.45486 D69 -1.27089 0.00001 0.00000 0.00388 0.00388 -1.26702 D70 -0.45134 -0.00001 0.00000 -0.00381 -0.00381 -0.45515 D71 1.27098 -0.00001 0.00000 -0.00442 -0.00442 1.26656 D72 -2.59367 0.00000 0.00000 -0.00124 -0.00124 -2.59491 D73 2.59366 0.00000 0.00000 0.00133 0.00133 2.59499 D74 1.57738 -0.00001 0.00000 -0.00136 -0.00135 1.57602 D75 0.48152 -0.00001 0.00000 0.00122 0.00122 0.48274 D76 -0.48152 0.00001 0.00000 -0.00125 -0.00125 -0.48276 D77 -1.57737 0.00001 0.00000 0.00133 0.00133 -1.57604 D78 -1.92708 0.00002 0.00000 -0.00077 -0.00077 -1.92785 D79 2.24125 0.00000 0.00000 -0.00101 -0.00101 2.24024 D80 0.15870 0.00000 0.00000 -0.00096 -0.00096 0.15774 D81 1.92704 -0.00002 0.00000 0.00100 0.00100 1.92804 D82 -2.24128 0.00000 0.00000 0.00116 0.00116 -2.24012 D83 -0.15873 0.00000 0.00000 0.00114 0.00114 -0.15759 D84 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 D85 1.76655 -0.00002 0.00000 -0.00122 -0.00122 1.76533 D86 -2.00887 -0.00001 0.00000 -0.00077 -0.00077 -2.00964 D87 -1.76635 0.00002 0.00000 0.00007 0.00007 -1.76628 D88 0.00021 0.00000 0.00000 -0.00117 -0.00117 -0.00097 D89 2.50798 0.00001 0.00000 -0.00073 -0.00073 2.50725 D90 2.00881 0.00001 0.00000 0.00109 0.00109 2.00990 D91 -2.50782 -0.00001 0.00000 -0.00015 -0.00015 -2.50797 D92 -0.00005 0.00000 0.00000 0.00030 0.00030 0.00025 D93 1.90934 0.00001 0.00000 0.00116 0.00116 1.91051 D94 -0.09908 0.00000 0.00000 0.00041 0.00041 -0.09868 D95 -2.69619 -0.00002 0.00000 0.00126 0.00126 -2.69493 D96 -1.90935 -0.00001 0.00000 -0.00113 -0.00113 -1.91048 D97 0.09917 0.00000 0.00000 -0.00089 -0.00089 0.09828 D98 2.69604 0.00002 0.00000 -0.00042 -0.00042 2.69563 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.006496 0.001800 NO RMS Displacement 0.001173 0.001200 YES Predicted change in Energy=-3.821407D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.330644 0.688946 0.045516 2 6 0 -1.330567 2.096702 0.045369 3 6 0 -0.388062 2.757312 0.818726 4 6 0 0.058198 2.171961 2.143055 5 6 0 0.058261 0.613802 2.143175 6 6 0 -0.388506 0.028260 0.819149 7 1 0 -1.896236 0.148393 -0.710995 8 1 0 -1.896091 2.637175 -0.711241 9 1 0 -0.285774 3.837484 0.724700 10 1 0 -0.286170 -1.051903 0.725118 11 1 0 -0.631141 0.251023 2.918216 12 1 0 1.041197 0.209434 2.408770 13 1 0 -0.631608 2.534812 2.917691 14 1 0 1.040980 2.576432 2.409018 15 6 0 3.219641 1.393116 1.037191 16 6 0 1.527408 2.087559 -0.295591 17 6 0 1.527710 0.698342 -0.295659 18 1 0 3.052796 1.393095 2.123107 19 1 0 1.247694 2.737349 -1.108038 20 1 0 1.247562 0.048264 -1.107695 21 1 0 4.296264 1.393162 0.821576 22 8 0 2.610826 2.541033 0.453361 23 8 0 2.610988 0.245045 0.453413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407756 0.000000 3 C 2.400927 1.386650 0.000000 4 C 2.920254 2.516866 1.515135 0.000000 5 C 2.516918 2.920381 2.558907 1.558158 0.000000 6 C 1.386592 2.400972 2.729052 2.558851 1.515092 7 H 1.088302 2.165173 3.379510 4.007522 3.490408 8 H 2.165181 1.088296 2.151600 3.490369 4.007645 9 H 3.386198 2.140888 1.089071 2.214501 3.538722 10 H 2.140874 3.386228 3.811727 3.538705 2.214519 11 H 2.988893 3.485538 3.278480 2.183132 1.098896 12 H 3.382385 3.843528 3.326065 2.210974 1.095545 13 H 3.485006 2.988431 2.124730 1.098888 2.183134 14 H 3.843611 3.382486 2.145672 1.095534 2.210956 15 C 4.710028 4.709898 3.863196 3.438642 3.438729 16 C 3.200146 2.878256 2.315016 2.848280 3.205922 17 C 2.878658 3.200228 3.025127 3.205985 2.848568 18 H 4.901710 4.901625 3.924539 3.094293 3.094341 19 H 3.489193 2.896240 2.527552 3.507730 4.061353 20 H 2.896120 3.488897 3.704768 4.061041 3.507482 21 H 5.723660 5.723521 4.878917 4.507110 4.507183 22 O 4.373985 3.987288 3.028795 3.083373 3.617358 23 O 3.987467 4.373899 3.929281 3.617269 3.083455 6 7 8 9 10 6 C 0.000000 7 H 2.151516 0.000000 8 H 3.379548 2.488782 0.000000 9 H 3.811779 4.273663 2.468966 0.000000 10 H 1.089067 2.468895 4.273672 4.889387 0.000000 11 H 2.124753 3.844758 4.524022 4.218233 2.574159 12 H 2.145639 4.285460 4.925044 4.214225 2.487480 13 H 3.278076 4.523455 3.844288 2.574056 4.217965 14 H 3.326303 4.925149 4.285568 2.487459 4.214459 15 C 3.863819 5.547764 5.547560 4.284918 4.285583 16 C 3.025571 3.956547 3.492162 2.718614 3.766582 17 C 2.315964 3.492614 3.956539 3.766174 2.719468 18 H 3.925002 5.837323 5.837187 4.367680 4.368190 19 H 3.705451 4.092021 3.170311 2.630732 4.480138 20 H 2.527814 3.170309 4.091723 4.479618 2.630951 21 H 4.879552 6.499637 6.499413 5.194148 5.194839 22 O 3.929862 5.233933 4.655947 3.185074 4.623378 23 O 3.029475 4.656206 5.233782 4.622818 3.185816 11 12 13 14 15 11 H 0.000000 12 H 1.748708 0.000000 13 H 2.283789 2.909409 0.000000 14 H 2.909089 2.366999 1.748722 0.000000 15 C 4.435218 2.833364 4.435299 2.833499 0.000000 16 C 4.284945 3.328262 3.896995 2.791150 2.263230 17 C 3.897399 2.790997 4.284962 3.328574 2.263146 18 H 3.938010 2.351423 3.938238 2.351476 1.098659 19 H 5.091420 4.336005 4.447392 3.526799 3.208979 20 H 4.447313 3.526200 5.090966 4.336079 3.209090 21 H 5.475372 3.809969 5.475490 3.810115 1.098001 22 O 4.672259 3.423991 4.072633 2.508040 1.424510 23 O 4.072676 2.507775 4.672273 3.424133 1.424543 16 17 18 19 20 16 C 0.000000 17 C 1.389217 0.000000 18 H 2.942650 2.942617 0.000000 19 H 1.077283 2.212673 3.937729 0.000000 20 H 2.212816 1.077260 3.937706 2.689086 0.000000 21 H 3.065422 3.065270 1.800054 3.850199 3.850380 22 O 1.392968 2.264880 2.073922 2.081979 3.241803 23 O 2.264953 1.392867 2.073908 3.241648 2.081997 21 22 23 21 H 0.000000 22 O 2.072171 0.000000 23 O 2.072166 2.295988 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.109692 0.703425 -0.727024 2 6 0 2.109439 -0.704332 -0.726601 3 6 0 1.193597 -1.364506 0.078509 4 6 0 0.792532 -0.778567 1.416962 5 6 0 0.792662 0.779591 1.416457 6 6 0 1.194385 1.364545 0.077819 7 1 0 2.649394 1.243600 -1.502480 8 1 0 2.648940 -1.245182 -1.501719 9 1 0 1.088051 -2.444702 -0.011562 10 1 0 1.089054 2.444685 -0.013126 11 1 0 1.507971 1.142586 2.167549 12 1 0 -0.180662 1.184197 1.715038 13 1 0 1.508142 -1.141204 2.167929 14 1 0 -0.180724 -1.182801 1.716231 15 6 0 -2.404469 0.000263 0.418528 16 6 0 -0.758446 -0.694939 -0.970541 17 6 0 -0.758581 0.694278 -0.971158 18 1 0 -2.200929 0.000694 1.498168 19 1 0 -0.506496 -1.345090 -1.791737 20 1 0 -0.506027 1.343995 -1.792481 21 1 0 -3.487779 0.000276 0.239514 22 8 0 -1.815922 -1.147969 -0.185131 23 8 0 -1.815804 1.148019 -0.185998 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100539 1.0126929 0.9486270 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5225439598 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex2\ex2_exo_TSoptafterfeeze_B3LYP_+pop_test1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000216 -0.000191 0.000051 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=164757868. 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(RB3LYP) = -500.488668958 A.U. after 9 cycles NFock= 9 Conv=0.47D-08 -V/T= 2.0093 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 -0.000013854 0.000013389 -0.000006560 2 6 0.000010265 -0.000009788 -0.000001008 3 6 -0.000002373 -0.000012908 0.000001957 4 6 -0.000006531 0.000006939 0.000007296 5 6 -0.000007224 -0.000004853 0.000016651 6 6 0.000027118 0.000005244 -0.000005973 7 1 -0.000000406 0.000001300 -0.000000405 8 1 0.000000614 -0.000000442 -0.000001542 9 1 0.000001519 -0.000000370 -0.000006429 10 1 -0.000006661 -0.000001075 -0.000001425 11 1 0.000003744 0.000001669 0.000000703 12 1 0.000007210 -0.000004979 -0.000010645 13 1 0.000003206 -0.000001072 0.000001693 14 1 0.000011541 0.000005648 -0.000007967 15 6 -0.000045183 0.000001354 -0.000039779 16 6 0.000018890 0.000028812 0.000007477 17 6 -0.000024390 -0.000032142 0.000022119 18 1 -0.000010445 -0.000000004 -0.000003847 19 1 -0.000002614 0.000002100 0.000002940 20 1 0.000008001 -0.000001985 -0.000006235 21 1 -0.000001096 0.000001614 -0.000003436 22 8 0.000009800 -0.000051485 0.000018825 23 8 0.000018868 0.000053033 0.000015589 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053033 RMS 0.000015417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000045358 RMS 0.000006291 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03931 0.00054 0.00117 0.00209 0.00369 Eigenvalues --- 0.00513 0.01368 0.01412 0.01475 0.01492 Eigenvalues --- 0.01796 0.01977 0.02290 0.02353 0.02509 Eigenvalues --- 0.02901 0.03107 0.03312 0.03319 0.03725 Eigenvalues --- 0.04110 0.04284 0.04725 0.04996 0.05274 Eigenvalues --- 0.05287 0.05447 0.05464 0.06154 0.06462 Eigenvalues --- 0.08225 0.08330 0.08875 0.09337 0.11185 Eigenvalues --- 0.11771 0.12150 0.12714 0.15477 0.16202 Eigenvalues --- 0.16906 0.18893 0.23008 0.23904 0.25517 Eigenvalues --- 0.26021 0.27563 0.28224 0.29804 0.30385 Eigenvalues --- 0.30981 0.32065 0.33288 0.33981 0.35163 Eigenvalues --- 0.35184 0.36041 0.36145 0.38803 0.38924 Eigenvalues --- 0.40706 0.40977 0.43197 Eigenvectors required to have negative eigenvalues: R8 R16 D89 D91 D95 1 0.56683 0.56325 0.17224 -0.17100 -0.14901 D98 R23 D87 D85 D11 1 0.14781 -0.13151 0.11637 -0.11490 0.10635 RFO step: Lambda0=1.124440335D-08 Lambda=-1.19767260D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00042308 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66027 -0.00001 0.00000 0.00000 0.00000 2.66027 R2 2.62028 0.00001 0.00000 0.00013 0.00013 2.62041 R3 2.05659 0.00000 0.00000 -0.00002 -0.00002 2.05658 R4 2.62039 0.00000 0.00000 -0.00020 -0.00020 2.62019 R5 2.05658 0.00000 0.00000 0.00002 0.00002 2.05660 R6 2.86319 0.00000 0.00000 -0.00011 -0.00011 2.86308 R7 2.05805 0.00000 0.00000 -0.00001 -0.00001 2.05804 R8 4.37475 -0.00001 0.00000 0.00297 0.00297 4.37772 R9 2.94449 0.00000 0.00000 0.00004 0.00004 2.94453 R10 2.07660 0.00000 0.00000 0.00001 0.00001 2.07661 R11 2.07026 0.00000 0.00000 0.00005 0.00005 2.07031 R12 2.86311 0.00000 0.00000 0.00013 0.00013 2.86324 R13 2.07661 0.00000 0.00000 -0.00003 -0.00003 2.07658 R14 2.07028 0.00000 0.00000 -0.00001 -0.00001 2.07027 R15 2.05804 0.00000 0.00000 0.00001 0.00001 2.05805 R16 4.37654 -0.00001 0.00000 -0.00252 -0.00252 4.37401 R17 4.44355 0.00000 0.00000 -0.00107 -0.00107 4.44247 R18 4.44365 -0.00001 0.00000 -0.00137 -0.00137 4.44228 R19 2.07616 0.00000 0.00000 0.00000 0.00000 2.07617 R20 2.07492 0.00000 0.00000 0.00000 0.00000 2.07493 R21 2.69193 -0.00005 0.00000 -0.00008 -0.00008 2.69186 R22 2.69200 -0.00004 0.00000 -0.00027 -0.00027 2.69173 R23 2.62524 0.00000 0.00000 0.00000 0.00000 2.62524 R24 2.03577 0.00000 0.00000 -0.00007 -0.00007 2.03570 R25 2.63233 -0.00002 0.00000 -0.00033 -0.00033 2.63200 R26 2.03573 0.00000 0.00000 0.00007 0.00007 2.03579 R27 2.63214 -0.00001 0.00000 0.00026 0.00026 2.63239 A1 2.06747 0.00000 0.00000 -0.00020 -0.00020 2.06727 A2 2.09053 0.00000 0.00000 0.00003 0.00003 2.09056 A3 2.09936 0.00000 0.00000 0.00009 0.00009 2.09945 A4 2.06734 0.00000 0.00000 0.00021 0.00021 2.06755 A5 2.09055 0.00000 0.00000 -0.00003 -0.00003 2.09052 A6 2.09942 0.00000 0.00000 -0.00009 -0.00009 2.09932 A7 2.09858 0.00000 0.00000 0.00038 0.00038 2.09896 A8 2.08083 0.00000 0.00000 0.00006 0.00006 2.08089 A9 1.72755 0.00000 0.00000 -0.00057 -0.00057 1.72697 A10 2.01637 0.00000 0.00000 0.00015 0.00015 2.01652 A11 1.63610 0.00000 0.00000 -0.00072 -0.00072 1.63538 A12 1.73927 0.00000 0.00000 -0.00003 -0.00003 1.73923 A13 1.96754 0.00000 0.00000 -0.00005 -0.00005 1.96749 A14 1.87937 0.00000 0.00000 0.00016 0.00016 1.87953 A15 1.91111 -0.00001 0.00000 -0.00008 -0.00008 1.91103 A16 1.90728 0.00000 0.00000 -0.00001 -0.00001 1.90727 A17 1.94889 0.00000 0.00000 0.00004 0.00004 1.94893 A18 1.84427 0.00000 0.00000 -0.00005 -0.00005 1.84422 A19 1.96751 0.00000 0.00000 0.00003 0.00003 1.96754 A20 1.90727 0.00000 0.00000 0.00002 0.00002 1.90729 A21 1.94890 0.00000 0.00000 0.00000 0.00000 1.94890 A22 1.87944 0.00000 0.00000 -0.00006 -0.00006 1.87938 A23 1.91111 -0.00001 0.00000 -0.00007 -0.00007 1.91104 A24 1.84423 0.00000 0.00000 0.00008 0.00008 1.84431 A25 2.09878 0.00000 0.00000 -0.00021 -0.00021 2.09856 A26 2.08089 0.00000 0.00000 -0.00014 -0.00014 2.08076 A27 1.72719 0.00000 0.00000 0.00053 0.00053 1.72771 A28 2.01646 0.00000 0.00000 -0.00012 -0.00012 2.01634 A29 1.63570 0.00000 0.00000 0.00051 0.00051 1.63621 A30 1.73925 0.00000 0.00000 0.00001 0.00001 1.73926 A31 2.15591 -0.00001 0.00000 -0.00025 -0.00025 2.15567 A32 2.15579 -0.00001 0.00000 0.00015 0.00015 2.15593 A33 1.92090 0.00000 0.00000 0.00000 0.00000 1.92090 A34 1.91793 0.00000 0.00000 -0.00011 -0.00011 1.91782 A35 1.91787 0.00000 0.00000 0.00008 0.00008 1.91795 A36 1.91617 0.00000 0.00000 -0.00007 -0.00007 1.91610 A37 1.91612 0.00000 0.00000 0.00008 0.00008 1.91620 A38 1.87431 0.00001 0.00000 0.00002 0.00002 1.87434 A39 1.86451 0.00000 0.00000 -0.00063 -0.00063 1.86388 A40 1.54447 0.00000 0.00000 -0.00093 -0.00093 1.54353 A41 1.86560 0.00001 0.00000 -0.00016 -0.00016 1.86544 A42 2.21830 0.00000 0.00000 0.00054 0.00054 2.21884 A43 1.90223 -0.00001 0.00000 0.00025 0.00025 1.90248 A44 1.99443 0.00000 0.00000 0.00030 0.00030 1.99473 A45 1.86411 0.00000 0.00000 0.00060 0.00060 1.86471 A46 1.54387 0.00000 0.00000 0.00088 0.00088 1.54476 A47 1.86550 0.00001 0.00000 0.00013 0.00013 1.86564 A48 2.21860 0.00000 0.00000 -0.00038 -0.00039 2.21821 A49 1.90243 -0.00001 0.00000 -0.00034 -0.00034 1.90209 A50 1.99462 0.00000 0.00000 -0.00029 -0.00029 1.99433 A51 1.05484 0.00001 0.00000 0.00035 0.00035 1.05519 A52 1.82348 0.00000 0.00000 0.00030 0.00030 1.82378 A53 1.82357 0.00000 0.00000 0.00000 0.00000 1.82357 A54 1.86548 0.00000 0.00000 -0.00005 -0.00005 1.86543 A55 1.86544 0.00001 0.00000 0.00006 0.00006 1.86551 D1 0.00024 0.00000 0.00000 -0.00074 -0.00074 -0.00050 D2 2.90016 0.00000 0.00000 -0.00036 -0.00036 2.89980 D3 -2.89992 0.00000 0.00000 -0.00038 -0.00038 -2.90030 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.60081 0.00000 0.00000 0.00071 0.00071 0.60153 D6 -2.99616 0.00000 0.00000 -0.00047 -0.00047 -2.99663 D7 -1.13875 0.00000 0.00000 -0.00017 -0.00017 -1.13892 D8 -2.78347 0.00000 0.00000 0.00034 0.00034 -2.78313 D9 -0.09726 0.00000 0.00000 -0.00084 -0.00084 -0.09810 D10 1.76015 0.00000 0.00000 -0.00054 -0.00054 1.75961 D11 -0.60137 0.00000 0.00000 0.00100 0.00100 -0.60037 D12 2.99647 0.00000 0.00000 -0.00048 -0.00048 2.99599 D13 1.13884 0.00000 0.00000 -0.00010 -0.00010 1.13873 D14 2.78316 0.00000 0.00000 0.00061 0.00061 2.78377 D15 0.09782 0.00000 0.00000 -0.00087 -0.00087 0.09695 D16 -1.75982 0.00000 0.00000 -0.00049 -0.00049 -1.76031 D17 0.56976 0.00000 0.00000 -0.00135 -0.00135 0.56842 D18 -1.53536 0.00000 0.00000 -0.00141 -0.00141 -1.53678 D19 2.75064 0.00000 0.00000 -0.00139 -0.00139 2.74925 D20 -3.01203 0.00000 0.00000 0.00006 0.00006 -3.01196 D21 1.16603 0.00000 0.00000 -0.00001 -0.00001 1.16603 D22 -0.83115 0.00000 0.00000 0.00002 0.00002 -0.83113 D23 -1.22203 0.00000 0.00000 -0.00031 -0.00031 -1.22234 D24 2.95602 0.00000 0.00000 -0.00038 -0.00038 2.95565 D25 0.95884 0.00000 0.00000 -0.00036 -0.00036 0.95849 D26 -0.98654 0.00000 0.00000 0.00011 0.00011 -0.98643 D27 1.25610 0.00000 0.00000 0.00022 0.00022 1.25632 D28 -3.02090 0.00000 0.00000 0.00021 0.00021 -3.02069 D29 1.13262 0.00000 0.00000 0.00024 0.00024 1.13287 D30 -2.90791 0.00001 0.00000 0.00035 0.00035 -2.90757 D31 -0.90173 0.00001 0.00000 0.00034 0.00034 -0.90139 D32 -3.11387 0.00000 0.00000 0.00023 0.00023 -3.11364 D33 -0.87122 0.00000 0.00000 0.00033 0.00033 -0.87089 D34 1.13496 0.00001 0.00000 0.00033 0.00033 1.13529 D35 -0.00042 0.00000 0.00000 0.00130 0.00130 0.00088 D36 -2.08956 0.00000 0.00000 0.00135 0.00135 -2.08821 D37 2.15969 -0.00001 0.00000 0.00124 0.00124 2.16093 D38 2.08865 0.00000 0.00000 0.00147 0.00147 2.09012 D39 -0.00049 0.00000 0.00000 0.00152 0.00152 0.00102 D40 -2.03443 0.00000 0.00000 0.00140 0.00140 -2.03302 D41 -2.16055 0.00001 0.00000 0.00142 0.00142 -2.15913 D42 2.03349 0.00000 0.00000 0.00147 0.00147 2.03496 D43 -0.00044 0.00000 0.00000 0.00135 0.00135 0.00091 D44 -1.77039 0.00000 0.00000 -0.00133 -0.00133 -1.77172 D45 0.42125 0.00000 0.00000 -0.00143 -0.00143 0.41983 D46 2.49315 0.00000 0.00000 -0.00145 -0.00145 2.49170 D47 -0.56898 0.00000 0.00000 -0.00107 -0.00107 -0.57004 D48 3.01198 0.00000 0.00000 0.00007 0.00007 3.01205 D49 1.22219 0.00000 0.00000 -0.00018 -0.00018 1.22201 D50 1.53617 0.00000 0.00000 -0.00106 -0.00106 1.53511 D51 -1.16606 0.00000 0.00000 0.00008 0.00008 -1.16598 D52 -2.95585 0.00000 0.00000 -0.00017 -0.00017 -2.95602 D53 -2.74985 0.00000 0.00000 -0.00104 -0.00103 -2.75088 D54 0.83111 0.00000 0.00000 0.00010 0.00010 0.83121 D55 -0.95868 0.00000 0.00000 -0.00014 -0.00014 -0.95883 D56 -0.42059 0.00000 0.00000 -0.00061 -0.00061 -0.42120 D57 1.77102 0.00000 0.00000 -0.00062 -0.00062 1.77040 D58 -2.49246 0.00000 0.00000 -0.00069 -0.00069 -2.49314 D59 0.98647 0.00000 0.00000 0.00013 0.00013 0.98660 D60 -1.25620 0.00000 0.00000 0.00010 0.00010 -1.25611 D61 3.02080 -0.00001 0.00000 0.00010 0.00010 3.02090 D62 -1.13275 0.00000 0.00000 0.00014 0.00014 -1.13260 D63 2.90777 0.00000 0.00000 0.00011 0.00011 2.90788 D64 0.90159 -0.00001 0.00000 0.00011 0.00011 0.90170 D65 3.11375 0.00000 0.00000 0.00015 0.00015 3.11390 D66 0.87108 0.00000 0.00000 0.00011 0.00011 0.87119 D67 -1.13510 -0.00001 0.00000 0.00012 0.00012 -1.13499 D68 0.45486 0.00000 0.00000 0.00005 0.00005 0.45491 D69 -1.26702 0.00000 0.00000 0.00015 0.00015 -1.26686 D70 -0.45515 0.00000 0.00000 0.00085 0.00085 -0.45430 D71 1.26656 0.00000 0.00000 0.00126 0.00126 1.26782 D72 -2.59491 0.00000 0.00000 0.00009 0.00009 -2.59483 D73 2.59499 0.00000 0.00000 -0.00033 -0.00033 2.59467 D74 1.57602 0.00001 0.00000 0.00024 0.00024 1.57627 D75 0.48274 0.00000 0.00000 -0.00017 -0.00017 0.48257 D76 -0.48276 0.00000 0.00000 0.00023 0.00023 -0.48253 D77 -1.57604 -0.00001 0.00000 -0.00018 -0.00018 -1.57623 D78 -1.92785 0.00000 0.00000 -0.00002 -0.00002 -1.92788 D79 2.24024 0.00000 0.00000 0.00009 0.00009 2.24033 D80 0.15774 0.00000 0.00000 0.00002 0.00002 0.15776 D81 1.92804 0.00000 0.00000 -0.00055 -0.00055 1.92749 D82 -2.24012 0.00000 0.00000 -0.00046 -0.00046 -2.24058 D83 -0.15759 0.00000 0.00000 -0.00048 -0.00048 -0.15807 D84 0.00002 0.00000 0.00000 -0.00006 -0.00006 -0.00004 D85 1.76533 0.00000 0.00000 0.00144 0.00144 1.76677 D86 -2.00964 -0.00001 0.00000 -0.00036 -0.00036 -2.01000 D87 -1.76628 0.00000 0.00000 0.00146 0.00146 -1.76482 D88 -0.00097 0.00001 0.00000 0.00296 0.00296 0.00199 D89 2.50725 0.00000 0.00000 0.00116 0.00116 2.50841 D90 2.00990 0.00000 0.00000 -0.00045 -0.00045 2.00945 D91 -2.50797 0.00001 0.00000 0.00105 0.00105 -2.50692 D92 0.00025 0.00000 0.00000 -0.00075 -0.00075 -0.00051 D93 1.91051 0.00000 0.00000 -0.00025 -0.00025 1.91026 D94 -0.09868 0.00000 0.00000 0.00045 0.00045 -0.09823 D95 -2.69493 0.00000 0.00000 -0.00130 -0.00130 -2.69623 D96 -1.91048 0.00000 0.00000 0.00016 0.00016 -1.91032 D97 0.09828 0.00000 0.00000 0.00076 0.00076 0.09904 D98 2.69563 -0.00001 0.00000 -0.00082 -0.00082 2.69480 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001753 0.001800 YES RMS Displacement 0.000423 0.001200 YES Predicted change in Energy=-5.426143D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4078 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3866 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0883 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3867 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0883 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5151 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0891 -DE/DX = 0.0 ! ! R8 R(3,16) 2.315 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5582 -DE/DX = 0.0 ! ! R10 R(4,13) 1.0989 -DE/DX = 0.0 ! ! R11 R(4,14) 1.0955 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5151 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0989 -DE/DX = 0.0 ! ! R14 R(5,12) 1.0955 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0891 -DE/DX = 0.0 ! ! R16 R(6,17) 2.316 -DE/DX = 0.0 ! ! R17 R(12,18) 2.3514 -DE/DX = 0.0 ! ! R18 R(14,18) 2.3515 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0987 -DE/DX = 0.0 ! ! R20 R(15,21) 1.098 -DE/DX = 0.0 ! ! R21 R(15,22) 1.4245 -DE/DX = 0.0 ! ! R22 R(15,23) 1.4245 -DE/DX = 0.0 ! ! R23 R(16,17) 1.3892 -DE/DX = 0.0 ! ! R24 R(16,19) 1.0773 -DE/DX = 0.0 ! ! R25 R(16,22) 1.393 -DE/DX = 0.0 ! ! R26 R(17,20) 1.0773 -DE/DX = 0.0 ! ! R27 R(17,23) 1.3929 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.4572 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7786 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.2844 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.4496 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.7797 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.2878 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.2399 -DE/DX = 0.0 ! ! A8 A(2,3,9) 119.2225 -DE/DX = 0.0 ! ! A9 A(2,3,16) 98.9812 -DE/DX = 0.0 ! ! A10 A(4,3,9) 115.5297 -DE/DX = 0.0 ! ! A11 A(4,3,16) 93.7414 -DE/DX = 0.0 ! ! A12 A(9,3,16) 99.6526 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.7317 -DE/DX = 0.0 ! ! A14 A(3,4,13) 107.6798 -DE/DX = 0.0 ! ! A15 A(3,4,14) 109.4986 -DE/DX = 0.0 ! ! A16 A(5,4,13) 109.2791 -DE/DX = 0.0 ! ! A17 A(5,4,14) 111.6629 -DE/DX = 0.0 ! ! A18 A(13,4,14) 105.669 -DE/DX = 0.0 ! ! A19 A(4,5,6) 112.7303 -DE/DX = 0.0 ! ! A20 A(4,5,11) 109.2785 -DE/DX = 0.0 ! ! A21 A(4,5,12) 111.6637 -DE/DX = 0.0 ! ! A22 A(6,5,11) 107.684 -DE/DX = 0.0 ! ! A23 A(6,5,12) 109.4983 -DE/DX = 0.0 ! ! A24 A(11,5,12) 105.6665 -DE/DX = 0.0 ! ! A25 A(1,6,5) 120.251 -DE/DX = 0.0 ! ! A26 A(1,6,10) 119.2263 -DE/DX = 0.0 ! ! A27 A(1,6,17) 98.9606 -DE/DX = 0.0 ! ! A28 A(5,6,10) 115.5347 -DE/DX = 0.0 ! ! A29 A(5,6,17) 93.7186 -DE/DX = 0.0 ! ! A30 A(10,6,17) 99.6517 -DE/DX = 0.0 ! ! A31 A(5,12,18) 123.5248 -DE/DX = 0.0 ! ! A32 A(4,14,18) 123.5174 -DE/DX = 0.0 ! ! A33 A(18,15,21) 110.0596 -DE/DX = 0.0 ! ! A34 A(18,15,22) 109.8893 -DE/DX = 0.0 ! ! A35 A(18,15,23) 109.8858 -DE/DX = 0.0 ! ! A36 A(21,15,22) 109.7885 -DE/DX = 0.0 ! ! A37 A(21,15,23) 109.7858 -DE/DX = 0.0 ! ! A38 A(22,15,23) 107.3902 -DE/DX = 0.0 ! ! A39 A(3,16,17) 106.8287 -DE/DX = 0.0 ! ! A40 A(3,16,19) 88.4913 -DE/DX = 0.0 ! ! A41 A(3,16,22) 106.8913 -DE/DX = 0.0 ! ! A42 A(17,16,19) 127.0991 -DE/DX = 0.0 ! ! A43 A(17,16,22) 108.99 -DE/DX = 0.0 ! ! A44 A(19,16,22) 114.2724 -DE/DX = 0.0 ! ! A45 A(6,17,16) 106.8058 -DE/DX = 0.0 ! ! A46 A(6,17,20) 88.4573 -DE/DX = 0.0 ! ! A47 A(6,17,23) 106.8856 -DE/DX = 0.0 ! ! A48 A(16,17,20) 127.1164 -DE/DX = 0.0 ! ! A49 A(16,17,23) 109.001 -DE/DX = 0.0 ! ! A50 A(20,17,23) 114.2834 -DE/DX = 0.0 ! ! A51 A(12,18,14) 60.438 -DE/DX = 0.0 ! ! A52 A(12,18,15) 104.4776 -DE/DX = 0.0 ! ! A53 A(14,18,15) 104.4831 -DE/DX = 0.0 ! ! A54 A(15,22,16) 106.8841 -DE/DX = 0.0 ! ! A55 A(15,23,17) 106.882 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0138 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 166.167 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -166.1531 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0001 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 34.4241 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -171.6673 -DE/DX = 0.0 ! ! D7 D(2,1,6,17) -65.2455 -DE/DX = 0.0 ! ! D8 D(7,1,6,5) -159.4811 -DE/DX = 0.0 ! ! D9 D(7,1,6,10) -5.5726 -DE/DX = 0.0 ! ! D10 D(7,1,6,17) 100.8493 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -34.4561 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 171.6852 -DE/DX = 0.0 ! ! D13 D(1,2,3,16) 65.2505 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) 159.4633 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) 5.6046 -DE/DX = 0.0 ! ! D16 D(8,2,3,16) -100.8301 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 32.645 -DE/DX = 0.0 ! ! D18 D(2,3,4,13) -87.9699 -DE/DX = 0.0 ! ! D19 D(2,3,4,14) 157.6 -DE/DX = 0.0 ! ! D20 D(9,3,4,5) -172.5764 -DE/DX = 0.0 ! ! D21 D(9,3,4,13) 66.8086 -DE/DX = 0.0 ! ! D22 D(9,3,4,14) -47.6214 -DE/DX = 0.0 ! ! D23 D(16,3,4,5) -70.0173 -DE/DX = 0.0 ! ! D24 D(16,3,4,13) 169.3677 -DE/DX = 0.0 ! ! D25 D(16,3,4,14) 54.9377 -DE/DX = 0.0 ! ! D26 D(2,3,16,17) -56.5248 -DE/DX = 0.0 ! ! D27 D(2,3,16,19) 71.9694 -DE/DX = 0.0 ! ! D28 D(2,3,16,22) -173.0848 -DE/DX = 0.0 ! ! D29 D(4,3,16,17) 64.8946 -DE/DX = 0.0 ! ! D30 D(4,3,16,19) -166.6112 -DE/DX = 0.0 ! ! D31 D(4,3,16,22) -51.6654 -DE/DX = 0.0 ! ! D32 D(9,3,16,17) -178.4115 -DE/DX = 0.0 ! ! D33 D(9,3,16,19) -49.9173 -DE/DX = 0.0 ! ! D34 D(9,3,16,22) 65.0285 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) -0.0243 -DE/DX = 0.0 ! ! D36 D(3,4,5,11) -119.7232 -DE/DX = 0.0 ! ! D37 D(3,4,5,12) 123.7411 -DE/DX = 0.0 ! ! D38 D(13,4,5,6) 119.6706 -DE/DX = 0.0 ! ! D39 D(13,4,5,11) -0.0282 -DE/DX = 0.0 ! ! D40 D(13,4,5,12) -116.564 -DE/DX = 0.0 ! ! D41 D(14,4,5,6) -123.7906 -DE/DX = 0.0 ! ! D42 D(14,4,5,11) 116.5106 -DE/DX = 0.0 ! ! D43 D(14,4,5,12) -0.0252 -DE/DX = 0.0 ! ! D44 D(3,4,14,18) -101.4357 -DE/DX = 0.0 ! ! D45 D(5,4,14,18) 24.1361 -DE/DX = 0.0 ! ! D46 D(13,4,14,18) 142.8469 -DE/DX = 0.0 ! ! D47 D(4,5,6,1) -32.6 -DE/DX = 0.0 ! ! D48 D(4,5,6,10) 172.5737 -DE/DX = 0.0 ! ! D49 D(4,5,6,17) 70.0263 -DE/DX = 0.0 ! ! D50 D(11,5,6,1) 88.0161 -DE/DX = 0.0 ! ! D51 D(11,5,6,10) -66.8101 -DE/DX = 0.0 ! ! D52 D(11,5,6,17) -169.3575 -DE/DX = 0.0 ! ! D53 D(12,5,6,1) -157.5548 -DE/DX = 0.0 ! ! D54 D(12,5,6,10) 47.619 -DE/DX = 0.0 ! ! D55 D(12,5,6,17) -54.9284 -DE/DX = 0.0 ! ! D56 D(4,5,12,18) -24.0982 -DE/DX = 0.0 ! ! D57 D(6,5,12,18) 101.472 -DE/DX = 0.0 ! ! D58 D(11,5,12,18) -142.8072 -DE/DX = 0.0 ! ! D59 D(1,6,17,16) 56.5204 -DE/DX = 0.0 ! ! D60 D(1,6,17,20) -71.9751 -DE/DX = 0.0 ! ! D61 D(1,6,17,23) 173.0791 -DE/DX = 0.0 ! ! D62 D(5,6,17,16) -64.9016 -DE/DX = 0.0 ! ! D63 D(5,6,17,20) 166.6029 -DE/DX = 0.0 ! ! D64 D(5,6,17,23) 51.6571 -DE/DX = 0.0 ! ! D65 D(10,6,17,16) 178.4046 -DE/DX = 0.0 ! ! D66 D(10,6,17,20) 49.9092 -DE/DX = 0.0 ! ! D67 D(10,6,17,23) -65.0366 -DE/DX = 0.0 ! ! D68 D(5,12,18,14) 26.0613 -DE/DX = 0.0 ! ! D69 D(5,12,18,15) -72.5947 -DE/DX = 0.0 ! ! D70 D(4,14,18,12) -26.078 -DE/DX = 0.0 ! ! D71 D(4,14,18,15) 72.5686 -DE/DX = 0.0 ! ! D72 D(21,15,18,12) -148.6776 -DE/DX = 0.0 ! ! D73 D(21,15,18,14) 148.6821 -DE/DX = 0.0 ! ! D74 D(22,15,18,12) 90.2995 -DE/DX = 0.0 ! ! D75 D(22,15,18,14) 27.6592 -DE/DX = 0.0 ! ! D76 D(23,15,18,12) -27.6604 -DE/DX = 0.0 ! ! D77 D(23,15,18,14) -90.3006 -DE/DX = 0.0 ! ! D78 D(18,15,22,16) -110.4578 -DE/DX = 0.0 ! ! D79 D(21,15,22,16) 128.3565 -DE/DX = 0.0 ! ! D80 D(23,15,22,16) 9.0379 -DE/DX = 0.0 ! ! D81 D(18,15,23,17) 110.4687 -DE/DX = 0.0 ! ! D82 D(21,15,23,17) -128.3495 -DE/DX = 0.0 ! ! D83 D(22,15,23,17) -9.0292 -DE/DX = 0.0 ! ! D84 D(3,16,17,6) 0.001 -DE/DX = 0.0 ! ! D85 D(3,16,17,20) 101.1459 -DE/DX = 0.0 ! ! D86 D(3,16,17,23) -115.1438 -DE/DX = 0.0 ! ! D87 D(19,16,17,6) -101.2004 -DE/DX = 0.0 ! ! D88 D(19,16,17,20) -0.0555 -DE/DX = 0.0 ! ! D89 D(19,16,17,23) 143.6548 -DE/DX = 0.0 ! ! D90 D(22,16,17,6) 115.159 -DE/DX = 0.0 ! ! D91 D(22,16,17,20) -143.6961 -DE/DX = 0.0 ! ! D92 D(22,16,17,23) 0.0142 -DE/DX = 0.0 ! ! D93 D(3,16,22,15) 109.4639 -DE/DX = 0.0 ! ! D94 D(17,16,22,15) -5.6537 -DE/DX = 0.0 ! ! D95 D(19,16,22,15) -154.4083 -DE/DX = 0.0 ! ! D96 D(6,17,23,15) -109.4623 -DE/DX = 0.0 ! ! D97 D(16,17,23,15) 5.631 -DE/DX = 0.0 ! ! D98 D(20,17,23,15) 154.4479 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.330644 0.688946 0.045516 2 6 0 -1.330567 2.096702 0.045369 3 6 0 -0.388062 2.757312 0.818726 4 6 0 0.058198 2.171961 2.143055 5 6 0 0.058261 0.613802 2.143175 6 6 0 -0.388506 0.028260 0.819149 7 1 0 -1.896236 0.148393 -0.710995 8 1 0 -1.896091 2.637175 -0.711241 9 1 0 -0.285774 3.837484 0.724700 10 1 0 -0.286170 -1.051903 0.725118 11 1 0 -0.631141 0.251023 2.918216 12 1 0 1.041197 0.209434 2.408770 13 1 0 -0.631608 2.534812 2.917691 14 1 0 1.040980 2.576432 2.409018 15 6 0 3.219641 1.393116 1.037191 16 6 0 1.527408 2.087559 -0.295591 17 6 0 1.527710 0.698342 -0.295659 18 1 0 3.052796 1.393095 2.123107 19 1 0 1.247694 2.737349 -1.108038 20 1 0 1.247562 0.048264 -1.107695 21 1 0 4.296264 1.393162 0.821576 22 8 0 2.610826 2.541033 0.453361 23 8 0 2.610988 0.245045 0.453413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407756 0.000000 3 C 2.400927 1.386650 0.000000 4 C 2.920254 2.516866 1.515135 0.000000 5 C 2.516918 2.920381 2.558907 1.558158 0.000000 6 C 1.386592 2.400972 2.729052 2.558851 1.515092 7 H 1.088302 2.165173 3.379510 4.007522 3.490408 8 H 2.165181 1.088296 2.151600 3.490369 4.007645 9 H 3.386198 2.140888 1.089071 2.214501 3.538722 10 H 2.140874 3.386228 3.811727 3.538705 2.214519 11 H 2.988893 3.485538 3.278480 2.183132 1.098896 12 H 3.382385 3.843528 3.326065 2.210974 1.095545 13 H 3.485006 2.988431 2.124730 1.098888 2.183134 14 H 3.843611 3.382486 2.145672 1.095534 2.210956 15 C 4.710028 4.709898 3.863196 3.438642 3.438729 16 C 3.200146 2.878256 2.315016 2.848280 3.205922 17 C 2.878658 3.200228 3.025127 3.205985 2.848568 18 H 4.901710 4.901625 3.924539 3.094293 3.094341 19 H 3.489193 2.896240 2.527552 3.507730 4.061353 20 H 2.896120 3.488897 3.704768 4.061041 3.507482 21 H 5.723660 5.723521 4.878917 4.507110 4.507183 22 O 4.373985 3.987288 3.028795 3.083373 3.617358 23 O 3.987467 4.373899 3.929281 3.617269 3.083455 6 7 8 9 10 6 C 0.000000 7 H 2.151516 0.000000 8 H 3.379548 2.488782 0.000000 9 H 3.811779 4.273663 2.468966 0.000000 10 H 1.089067 2.468895 4.273672 4.889387 0.000000 11 H 2.124753 3.844758 4.524022 4.218233 2.574159 12 H 2.145639 4.285460 4.925044 4.214225 2.487480 13 H 3.278076 4.523455 3.844288 2.574056 4.217965 14 H 3.326303 4.925149 4.285568 2.487459 4.214459 15 C 3.863819 5.547764 5.547560 4.284918 4.285583 16 C 3.025571 3.956547 3.492162 2.718614 3.766582 17 C 2.315964 3.492614 3.956539 3.766174 2.719468 18 H 3.925002 5.837323 5.837187 4.367680 4.368190 19 H 3.705451 4.092021 3.170311 2.630732 4.480138 20 H 2.527814 3.170309 4.091723 4.479618 2.630951 21 H 4.879552 6.499637 6.499413 5.194148 5.194839 22 O 3.929862 5.233933 4.655947 3.185074 4.623378 23 O 3.029475 4.656206 5.233782 4.622818 3.185816 11 12 13 14 15 11 H 0.000000 12 H 1.748708 0.000000 13 H 2.283789 2.909409 0.000000 14 H 2.909089 2.366999 1.748722 0.000000 15 C 4.435218 2.833364 4.435299 2.833499 0.000000 16 C 4.284945 3.328262 3.896995 2.791150 2.263230 17 C 3.897399 2.790997 4.284962 3.328574 2.263146 18 H 3.938010 2.351423 3.938238 2.351476 1.098659 19 H 5.091420 4.336005 4.447392 3.526799 3.208979 20 H 4.447313 3.526200 5.090966 4.336079 3.209090 21 H 5.475372 3.809969 5.475490 3.810115 1.098001 22 O 4.672259 3.423991 4.072633 2.508040 1.424510 23 O 4.072676 2.507775 4.672273 3.424133 1.424543 16 17 18 19 20 16 C 0.000000 17 C 1.389217 0.000000 18 H 2.942650 2.942617 0.000000 19 H 1.077283 2.212673 3.937729 0.000000 20 H 2.212816 1.077260 3.937706 2.689086 0.000000 21 H 3.065422 3.065270 1.800054 3.850199 3.850380 22 O 1.392968 2.264880 2.073922 2.081979 3.241803 23 O 2.264953 1.392867 2.073908 3.241648 2.081997 21 22 23 21 H 0.000000 22 O 2.072171 0.000000 23 O 2.072166 2.295988 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.109692 0.703425 -0.727024 2 6 0 2.109439 -0.704332 -0.726601 3 6 0 1.193597 -1.364506 0.078509 4 6 0 0.792532 -0.778567 1.416962 5 6 0 0.792662 0.779591 1.416457 6 6 0 1.194385 1.364545 0.077819 7 1 0 2.649394 1.243600 -1.502480 8 1 0 2.648940 -1.245182 -1.501719 9 1 0 1.088051 -2.444702 -0.011562 10 1 0 1.089054 2.444685 -0.013126 11 1 0 1.507971 1.142586 2.167549 12 1 0 -0.180662 1.184197 1.715038 13 1 0 1.508142 -1.141204 2.167929 14 1 0 -0.180724 -1.182801 1.716231 15 6 0 -2.404469 0.000263 0.418528 16 6 0 -0.758446 -0.694939 -0.970541 17 6 0 -0.758581 0.694278 -0.971158 18 1 0 -2.200929 0.000694 1.498168 19 1 0 -0.506496 -1.345090 -1.791737 20 1 0 -0.506027 1.343995 -1.792481 21 1 0 -3.487779 0.000276 0.239514 22 8 0 -1.815922 -1.147969 -0.185131 23 8 0 -1.815804 1.148019 -0.185998 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100539 1.0126929 0.9486270 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17685 -19.17682 -10.29231 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18644 -10.18641 -10.18036 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10713 -1.01317 -0.82908 -0.76590 Alpha occ. eigenvalues -- -0.73369 -0.72867 -0.64377 -0.61451 -0.60398 Alpha occ. eigenvalues -- -0.58467 -0.53236 -0.51151 -0.49417 -0.47020 Alpha occ. eigenvalues -- -0.44670 -0.44355 -0.44106 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38963 -0.38414 -0.37326 -0.35525 -0.34881 Alpha occ. eigenvalues -- -0.32858 -0.31942 -0.31708 -0.28625 -0.19800 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00698 0.01018 0.08377 0.11232 0.11912 Alpha virt. eigenvalues -- 0.12247 0.12316 0.13517 0.14425 0.14526 Alpha virt. eigenvalues -- 0.16392 0.17145 0.17764 0.19270 0.19772 Alpha virt. eigenvalues -- 0.20300 0.22881 0.23611 0.24270 0.24913 Alpha virt. eigenvalues -- 0.30440 0.31361 0.32662 0.37011 0.43216 Alpha virt. eigenvalues -- 0.47398 0.47794 0.49140 0.50827 0.52316 Alpha virt. eigenvalues -- 0.54651 0.54787 0.54867 0.56890 0.57935 Alpha virt. eigenvalues -- 0.60745 0.61336 0.61822 0.63632 0.66310 Alpha virt. eigenvalues -- 0.67864 0.71284 0.72295 0.74095 0.75192 Alpha virt. eigenvalues -- 0.77534 0.79576 0.79876 0.81066 0.82848 Alpha virt. eigenvalues -- 0.84199 0.85444 0.86452 0.88062 0.88447 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89806 0.91380 0.93717 Alpha virt. eigenvalues -- 0.94028 0.95122 1.00797 1.01440 1.02297 Alpha virt. eigenvalues -- 1.02719 1.09205 1.09918 1.11414 1.14919 Alpha virt. eigenvalues -- 1.15181 1.18938 1.20406 1.25130 1.26444 Alpha virt. eigenvalues -- 1.36727 1.37043 1.39834 1.42716 1.43217 Alpha virt. eigenvalues -- 1.43861 1.47573 1.49205 1.52644 1.58530 Alpha virt. eigenvalues -- 1.63997 1.66107 1.72040 1.72342 1.75845 Alpha virt. eigenvalues -- 1.77090 1.79420 1.86000 1.87774 1.88529 Alpha virt. eigenvalues -- 1.90843 1.93559 1.95824 1.97649 1.97828 Alpha virt. eigenvalues -- 1.98101 2.00055 2.01934 2.04153 2.08885 Alpha virt. eigenvalues -- 2.12026 2.14078 2.16027 2.23003 2.25489 Alpha virt. eigenvalues -- 2.26209 2.27979 2.29194 2.30952 2.31851 Alpha virt. eigenvalues -- 2.37118 2.40149 2.43436 2.44805 2.45142 Alpha virt. eigenvalues -- 2.48406 2.52227 2.54540 2.59887 2.62736 Alpha virt. eigenvalues -- 2.64516 2.67572 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76584 2.80385 2.86682 2.87987 2.94455 Alpha virt. eigenvalues -- 3.10579 3.13114 4.00618 4.10567 4.12768 Alpha virt. eigenvalues -- 4.25201 4.26811 4.36204 4.37021 4.44855 Alpha virt. eigenvalues -- 4.48938 4.64964 4.87450 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17685 -19.17682 -10.29231 -10.23860 -10.23802 1 1 C 1S 0.00002 0.00000 -0.00002 -0.00009 0.00004 2 2S 0.00011 -0.00002 -0.00007 -0.00010 0.00006 3 2PX -0.00001 0.00000 0.00002 0.00007 -0.00005 4 2PY 0.00000 -0.00001 0.00005 0.00001 0.00000 5 2PZ -0.00002 -0.00001 0.00001 0.00003 0.00001 6 3S -0.00112 0.00034 0.00019 0.00040 0.00110 7 3PX 0.00044 -0.00015 -0.00024 0.00002 -0.00054 8 3PY 0.00011 -0.00024 -0.00025 0.00017 -0.00035 9 3PZ -0.00025 0.00014 0.00019 -0.00007 0.00056 10 4XX 0.00001 0.00000 -0.00001 -0.00006 0.00003 11 4YY 0.00002 0.00000 -0.00003 -0.00006 0.00005 12 4ZZ 0.00004 0.00000 -0.00003 -0.00007 0.00004 13 4XY 0.00000 0.00001 0.00001 -0.00002 0.00001 14 4XZ 0.00002 0.00000 -0.00002 0.00000 0.00001 15 4YZ -0.00001 0.00000 0.00000 0.00006 -0.00006 16 2 C 1S -0.00001 0.00002 -0.00002 -0.00008 -0.00004 17 2S -0.00003 0.00011 -0.00007 -0.00010 -0.00006 18 2PX 0.00000 -0.00001 0.00002 0.00007 0.00005 19 2PY 0.00001 0.00001 -0.00005 -0.00001 0.00000 20 2PZ -0.00001 -0.00002 0.00001 0.00003 -0.00001 21 3S 0.00046 -0.00108 0.00019 0.00041 -0.00110 22 3PX -0.00020 0.00042 -0.00024 0.00002 0.00054 23 3PY 0.00025 -0.00008 0.00025 -0.00017 -0.00035 24 3PZ 0.00016 -0.00023 0.00019 -0.00006 -0.00056 25 4XX 0.00000 0.00001 -0.00001 -0.00006 -0.00003 26 4YY 0.00000 0.00002 -0.00003 -0.00006 -0.00005 27 4ZZ 0.00000 0.00004 -0.00003 -0.00007 -0.00004 28 4XY -0.00001 0.00000 -0.00001 0.00002 0.00001 29 4XZ 0.00000 0.00002 -0.00002 0.00000 -0.00001 30 4YZ 0.00000 0.00001 0.00000 -0.00006 -0.00006 31 3 C 1S 0.00001 -0.00002 0.00004 -0.00011 -0.00023 32 2S 0.00004 -0.00014 0.00012 -0.00041 -0.00085 33 2PX -0.00002 -0.00002 -0.00003 0.00010 0.00008 34 2PY 0.00000 0.00000 0.00006 -0.00008 -0.00015 35 2PZ 0.00001 0.00001 0.00003 -0.00003 -0.00010 36 3S -0.00047 0.00105 -0.00079 0.00147 0.00369 37 3PX 0.00009 0.00009 0.00019 -0.00090 -0.00076 38 3PY -0.00025 0.00042 -0.00067 0.00036 0.00137 39 3PZ -0.00017 -0.00017 -0.00037 0.00000 -0.00002 40 4XX 0.00000 0.00003 0.00004 -0.00005 -0.00013 41 4YY 0.00000 -0.00002 0.00004 -0.00020 -0.00028 42 4ZZ 0.00001 -0.00001 0.00003 -0.00012 -0.00020 43 4XY 0.00001 0.00002 0.00002 -0.00007 -0.00010 44 4XZ 0.00001 -0.00001 0.00003 0.00009 0.00012 45 4YZ -0.00001 0.00000 -0.00002 -0.00003 -0.00005 46 4 C 1S -0.00001 0.00000 -0.00002 -0.00010 -0.00014 47 2S -0.00005 -0.00002 -0.00005 -0.00012 -0.00029 48 2PX 0.00002 -0.00002 0.00006 0.00013 0.00015 49 2PY -0.00001 0.00000 -0.00004 -0.00004 0.00001 50 2PZ 0.00000 -0.00003 0.00000 0.00020 0.00028 51 3S 0.00050 0.00000 0.00051 -0.00023 0.00028 52 3PX -0.00005 -0.00011 -0.00002 -0.00053 -0.00141 53 3PY 0.00008 -0.00018 -0.00001 0.00018 0.00084 54 3PZ -0.00028 0.00036 -0.00041 -0.00026 -0.00056 55 4XX -0.00002 0.00002 -0.00003 -0.00006 -0.00011 56 4YY -0.00001 -0.00001 -0.00002 -0.00010 -0.00010 57 4ZZ -0.00001 -0.00002 0.00002 -0.00011 -0.00017 58 4XY 0.00000 0.00000 0.00002 0.00001 -0.00005 59 4XZ -0.00001 0.00003 -0.00003 -0.00001 -0.00003 60 4YZ -0.00001 0.00000 0.00001 0.00004 -0.00003 61 5 C 1S 0.00000 -0.00001 -0.00002 -0.00010 0.00014 62 2S -0.00001 -0.00006 -0.00005 -0.00012 0.00029 63 2PX -0.00002 0.00002 0.00006 0.00013 -0.00015 64 2PY 0.00000 0.00001 0.00004 0.00004 0.00001 65 2PZ -0.00003 0.00000 0.00000 0.00021 -0.00027 66 3S -0.00005 0.00049 0.00051 -0.00023 -0.00029 67 3PX -0.00011 -0.00006 -0.00001 -0.00055 0.00141 68 3PY 0.00019 -0.00006 0.00001 -0.00019 0.00084 69 3PZ 0.00039 -0.00024 -0.00041 -0.00027 0.00056 70 4XX 0.00002 -0.00002 -0.00003 -0.00006 0.00011 71 4YY -0.00001 -0.00001 -0.00002 -0.00010 0.00010 72 4ZZ -0.00002 -0.00002 0.00002 -0.00011 0.00016 73 4XY 0.00000 0.00000 -0.00002 -0.00001 -0.00005 74 4XZ 0.00003 -0.00001 -0.00003 -0.00001 0.00003 75 4YZ 0.00000 0.00001 -0.00001 -0.00004 -0.00003 76 6 C 1S -0.00002 0.00001 0.00004 -0.00011 0.00022 77 2S -0.00015 0.00003 0.00012 -0.00041 0.00085 78 2PX -0.00002 -0.00002 -0.00003 0.00010 -0.00008 79 2PY 0.00000 0.00000 -0.00006 0.00008 -0.00015 80 2PZ 0.00001 0.00001 0.00003 -0.00003 0.00010 81 3S 0.00110 -0.00035 -0.00079 0.00150 -0.00368 82 3PX 0.00008 0.00010 0.00019 -0.00090 0.00075 83 3PY -0.00045 0.00020 0.00067 -0.00037 0.00137 84 3PZ -0.00015 -0.00019 -0.00037 0.00000 0.00002 85 4XX 0.00003 0.00000 0.00004 -0.00005 0.00013 86 4YY -0.00002 0.00000 0.00004 -0.00020 0.00028 87 4ZZ -0.00001 0.00001 0.00003 -0.00013 0.00020 88 4XY -0.00001 -0.00001 -0.00002 0.00007 -0.00010 89 4XZ -0.00001 0.00001 0.00003 0.00009 -0.00012 90 4YZ 0.00000 0.00001 0.00002 0.00003 -0.00005 91 7 H 1S 0.00001 0.00001 0.00003 0.00001 0.00002 92 2S -0.00007 0.00008 0.00012 -0.00020 0.00028 93 8 H 1S 0.00001 0.00002 0.00003 0.00001 -0.00001 94 2S 0.00008 -0.00006 0.00012 -0.00020 -0.00028 95 9 H 1S 0.00000 -0.00001 -0.00002 -0.00006 -0.00005 96 2S -0.00006 0.00008 -0.00025 -0.00007 0.00001 97 10 H 1S -0.00001 0.00000 -0.00002 -0.00006 0.00005 98 2S 0.00009 -0.00005 -0.00025 -0.00007 -0.00001 99 11 H 1S -0.00003 0.00000 0.00001 0.00005 -0.00013 100 2S -0.00011 0.00006 0.00012 0.00049 -0.00082 101 12 H 1S 0.00009 -0.00003 -0.00007 -0.00005 0.00018 102 2S -0.00044 -0.00003 0.00010 -0.00027 0.00023 103 13 H 1S 0.00000 -0.00003 0.00001 0.00005 0.00013 104 2S 0.00007 -0.00011 0.00012 0.00048 0.00083 105 14 H 1S -0.00004 0.00009 -0.00007 -0.00004 -0.00018 106 2S 0.00001 -0.00045 0.00010 -0.00027 -0.00023 107 15 C 1S 0.00001 0.00002 0.99303 0.00001 0.00000 108 2S 0.00023 0.00026 0.04864 -0.00058 0.00000 109 2PX 0.00011 0.00012 0.00077 0.00008 0.00000 110 2PY 0.00031 -0.00028 0.00000 0.00000 0.00008 111 2PZ -0.00014 -0.00015 -0.00066 -0.00010 0.00000 112 3S -0.00190 -0.00213 -0.01350 0.00274 0.00001 113 3PX -0.00028 -0.00032 -0.00060 0.00136 0.00001 114 3PY -0.00085 0.00076 0.00000 0.00000 0.00025 115 3PZ 0.00039 0.00043 -0.00001 -0.00099 0.00000 116 4XX 0.00006 0.00006 -0.00875 0.00007 0.00000 117 4YY 0.00026 0.00029 -0.00875 0.00003 0.00000 118 4ZZ 0.00007 0.00008 -0.00878 0.00002 0.00000 119 4XY 0.00010 -0.00009 0.00000 0.00000 -0.00002 120 4XZ -0.00006 -0.00007 -0.00006 -0.00025 0.00000 121 4YZ -0.00012 0.00011 0.00000 0.00000 0.00003 122 16 C 1S -0.00001 0.00001 -0.00012 0.69910 0.70529 123 2S 0.00004 0.00031 -0.00038 0.03445 0.03575 124 2PX 0.00006 -0.00026 -0.00006 -0.00041 -0.00036 125 2PY -0.00001 -0.00015 -0.00014 -0.00024 0.00010 126 2PZ -0.00004 0.00020 0.00002 0.00060 0.00067 127 3S 0.00040 -0.00222 0.00089 -0.00708 -0.01902 128 3PX -0.00045 0.00101 -0.00066 -0.00005 0.00024 129 3PY 0.00002 0.00064 0.00057 0.00049 -0.00480 130 3PZ 0.00047 -0.00084 0.00080 -0.00079 -0.00265 131 4XX -0.00004 0.00012 0.00007 -0.00636 -0.00614 132 4YY -0.00011 0.00010 -0.00003 -0.00642 -0.00592 133 4ZZ -0.00004 0.00005 -0.00003 -0.00632 -0.00607 134 4XY 0.00002 0.00008 -0.00004 0.00009 -0.00002 135 4XZ 0.00002 -0.00007 -0.00018 -0.00019 -0.00019 136 4YZ -0.00002 -0.00007 0.00000 0.00007 0.00001 137 17 C 1S 0.00001 -0.00001 -0.00012 0.70495 -0.69944 138 2S 0.00030 0.00008 -0.00038 0.03475 -0.03546 139 2PX -0.00026 0.00003 -0.00006 -0.00041 0.00036 140 2PY 0.00015 0.00003 0.00014 0.00024 0.00010 141 2PZ 0.00021 -0.00002 0.00002 0.00061 -0.00066 142 3S -0.00225 0.00015 0.00089 -0.00723 0.01896 143 3PX 0.00105 -0.00034 -0.00066 -0.00005 -0.00024 144 3PY -0.00064 -0.00009 -0.00057 -0.00045 -0.00480 145 3PZ -0.00089 0.00038 0.00081 -0.00081 0.00264 146 4XX 0.00012 -0.00003 0.00007 -0.00642 0.00609 147 4YY 0.00011 -0.00010 -0.00003 -0.00647 0.00587 148 4ZZ 0.00006 -0.00003 -0.00003 -0.00637 0.00602 149 4XY -0.00008 -0.00003 0.00004 -0.00009 -0.00002 150 4XZ -0.00007 0.00001 -0.00018 -0.00019 0.00019 151 4YZ 0.00007 0.00003 0.00000 -0.00007 0.00001 152 18 H 1S 0.00008 0.00008 -0.00007 -0.00013 0.00000 153 2S 0.00011 0.00012 0.00276 -0.00005 0.00000 154 19 H 1S 0.00005 0.00011 0.00006 -0.00026 -0.00012 155 2S 0.00011 0.00004 0.00039 0.00139 0.00071 156 20 H 1S 0.00010 0.00006 0.00006 -0.00026 0.00012 157 2S 0.00003 0.00012 0.00039 0.00140 -0.00070 158 21 H 1S 0.00012 0.00013 -0.00018 -0.00007 0.00000 159 2S 0.00009 0.00010 0.00240 0.00015 0.00000 160 22 O 1S -0.05530 0.99116 -0.00007 -0.00003 -0.00014 161 2S -0.00137 0.02570 0.00001 0.00009 -0.00035 162 2PX -0.00002 0.00026 0.00009 -0.00008 -0.00006 163 2PY -0.00007 0.00088 0.00000 0.00004 -0.00003 164 2PZ 0.00002 -0.00010 -0.00006 0.00006 0.00002 165 3S -0.00093 0.01317 0.00114 -0.00001 0.00352 166 3PX -0.00013 0.00035 -0.00053 0.00028 0.00045 167 3PY 0.00007 0.00038 -0.00039 -0.00072 0.00031 168 3PZ 0.00001 -0.00015 0.00039 -0.00014 0.00008 169 4XX 0.00048 -0.00821 -0.00010 -0.00015 -0.00038 170 4YY 0.00042 -0.00829 -0.00050 -0.00004 -0.00038 171 4ZZ 0.00048 -0.00821 -0.00002 -0.00008 -0.00034 172 4XY -0.00001 0.00001 0.00016 -0.00009 -0.00017 173 4XZ 0.00002 0.00004 0.00020 0.00032 0.00038 174 4YZ 0.00000 -0.00002 -0.00020 0.00004 0.00013 175 23 O 1S 0.99116 0.05531 -0.00007 -0.00003 0.00014 176 2S 0.02569 0.00150 0.00001 0.00009 0.00035 177 2PX 0.00026 0.00001 0.00009 -0.00008 0.00006 178 2PY -0.00088 -0.00003 0.00000 -0.00004 -0.00003 179 2PZ -0.00010 0.00001 -0.00006 0.00006 -0.00002 180 3S 0.01319 0.00054 0.00114 0.00002 -0.00351 181 3PX 0.00036 -0.00009 -0.00053 0.00028 -0.00045 182 3PY -0.00037 -0.00012 0.00039 0.00072 0.00032 183 3PZ -0.00015 -0.00001 0.00039 -0.00014 -0.00008 184 4XX -0.00821 -0.00043 -0.00010 -0.00016 0.00038 185 4YY -0.00829 -0.00050 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-0.006321 17 C -0.016856 -0.022850 -0.006328 -0.014429 -0.004104 0.109645 18 H -0.000061 -0.000062 0.000714 0.000521 0.000523 0.000712 19 H 0.002106 -0.004216 -0.018663 0.000464 0.000286 0.001042 20 H -0.004214 0.002109 0.001041 0.000286 0.000460 -0.018618 21 H 0.000006 0.000006 -0.000074 0.000065 0.000065 -0.000074 22 O 0.000474 0.000581 -0.010805 -0.004490 0.000319 -0.000388 23 O 0.000579 0.000474 -0.000389 0.000322 -0.004495 -0.010796 7 8 9 10 11 12 1 C 0.367128 -0.051743 0.007380 -0.042415 -0.005863 0.003492 2 C -0.051755 0.367135 -0.042416 0.007378 0.001687 0.001074 3 C 0.006077 -0.052128 0.361913 0.000137 0.002387 0.001386 4 C -0.000156 0.005697 -0.051195 0.005215 -0.034067 -0.027671 5 C 0.005698 -0.000155 0.005215 -0.051200 0.375832 0.352745 6 C -0.052126 0.006076 0.000137 0.361917 -0.039442 -0.033807 7 H 0.624222 -0.007408 -0.000145 -0.007994 -0.000050 -0.000199 8 H -0.007408 0.624210 -0.007993 -0.000145 -0.000001 0.000017 9 H -0.000145 -0.007993 0.613631 -0.000004 -0.000112 -0.000156 10 H -0.007994 -0.000145 -0.000004 0.613629 -0.000656 -0.000666 11 H -0.000050 -0.000001 -0.000112 -0.000656 0.602113 -0.042578 12 H -0.000199 0.000017 -0.000156 -0.000666 -0.042578 0.605953 13 H -0.000001 -0.000050 -0.000656 -0.000112 -0.012450 0.004406 14 H 0.000017 -0.000199 -0.000667 -0.000156 0.004405 -0.012410 15 C 0.000000 0.000000 -0.000038 -0.000038 -0.000014 -0.000290 16 C -0.000074 0.000631 -0.008915 0.001098 0.000341 0.000554 17 C 0.000632 -0.000075 0.001101 -0.008899 0.002063 -0.010510 18 H 0.000000 0.000000 0.000009 0.000009 0.000088 -0.001800 19 H 0.000020 0.000298 -0.000382 -0.000034 0.000003 -0.000050 20 H 0.000297 0.000020 -0.000034 -0.000378 -0.000059 0.000522 21 H 0.000000 0.000000 0.000000 0.000000 -0.000002 0.000259 22 O 0.000001 -0.000014 0.000524 -0.000011 -0.000028 0.000123 23 O -0.000014 0.000001 -0.000011 0.000523 0.000029 0.013078 13 14 15 16 17 18 1 C 0.001690 0.001073 -0.000126 -0.022826 -0.016856 -0.000061 2 C -0.005871 0.003496 -0.000126 -0.016948 -0.022850 -0.000062 3 C -0.039438 -0.033809 0.000261 0.109754 -0.006328 0.000714 4 C 0.375823 0.352757 -0.000444 -0.004142 -0.014429 0.000521 5 C -0.034059 -0.027676 -0.000445 -0.014410 -0.004104 0.000523 6 C 0.002381 0.001390 0.000261 -0.006321 0.109645 0.000712 7 H -0.000001 0.000017 0.000000 -0.000074 0.000632 0.000000 8 H -0.000050 -0.000199 0.000000 0.000631 -0.000075 0.000000 9 H -0.000656 -0.000667 -0.000038 -0.008915 0.001101 0.000009 10 H -0.000112 -0.000156 -0.000038 0.001098 -0.008899 0.000009 11 H -0.012450 0.004405 -0.000014 0.000341 0.002063 0.000088 12 H 0.004406 -0.012410 -0.000290 0.000554 -0.010510 -0.001800 13 H 0.602100 -0.042568 -0.000014 0.002066 0.000341 0.000088 14 H -0.042568 0.605933 -0.000289 -0.010492 0.000554 -0.001797 15 C -0.000014 -0.000289 4.669086 -0.058174 -0.058167 0.360630 16 C 0.002066 -0.010492 -0.058174 4.923766 0.490186 0.004882 17 C 0.000341 0.000554 -0.058167 0.490186 4.923657 0.004887 18 H 0.000088 -0.001797 0.360630 0.004882 0.004887 0.665394 19 H -0.000059 0.000522 0.005647 0.381024 -0.042179 -0.000394 20 H 0.000003 -0.000050 0.005649 -0.042183 0.381021 -0.000393 21 H -0.000002 0.000258 0.366199 0.003982 0.003979 -0.072749 22 O 0.000029 0.013065 0.255657 0.230602 -0.039160 -0.050903 23 O -0.000028 0.000123 0.255611 -0.039162 0.230656 -0.050902 19 20 21 22 23 1 C 0.002106 -0.004214 0.000006 0.000474 0.000579 2 C -0.004216 0.002109 0.000006 0.000581 0.000474 3 C -0.018663 0.001041 -0.000074 -0.010805 -0.000389 4 C 0.000464 0.000286 0.000065 -0.004490 0.000322 5 C 0.000286 0.000460 0.000065 0.000319 -0.004495 6 C 0.001042 -0.018618 -0.000074 -0.000388 -0.010796 7 H 0.000020 0.000297 0.000000 0.000001 -0.000014 8 H 0.000298 0.000020 0.000000 -0.000014 0.000001 9 H -0.000382 -0.000034 0.000000 0.000524 -0.000011 10 H -0.000034 -0.000378 0.000000 -0.000011 0.000523 11 H 0.000003 -0.000059 -0.000002 -0.000028 0.000029 12 H -0.000050 0.000522 0.000259 0.000123 0.013078 13 H -0.000059 0.000003 -0.000002 0.000029 -0.000028 14 H 0.000522 -0.000050 0.000258 0.013065 0.000123 15 C 0.005647 0.005649 0.366199 0.255657 0.255611 16 C 0.381024 -0.042183 0.003982 0.230602 -0.039162 17 C -0.042179 0.381021 0.003979 -0.039160 0.230656 18 H -0.000394 -0.000393 -0.072749 -0.050903 -0.050902 19 H 0.540758 -0.000192 0.000082 -0.036736 0.002500 20 H -0.000192 0.540688 0.000081 0.002501 -0.036731 21 H 0.000082 0.000081 0.618344 -0.035481 -0.035477 22 O -0.036736 0.002501 -0.035481 8.190642 -0.042474 23 O 0.002500 -0.036731 -0.035477 -0.042474 8.190551 Mulliken charges: 1 1 C -0.110658 2 C -0.110665 3 C -0.149484 4 C -0.285481 5 C -0.285527 6 C -0.149471 7 H 0.115828 8 H 0.115824 9 H 0.122812 10 H 0.122801 11 H 0.146374 12 H 0.146529 13 H 0.146379 14 H 0.146519 15 C 0.199162 16 C 0.074761 17 C 0.074833 18 H 0.140605 19 H 0.168152 20 H 0.168173 21 H 0.150532 22 O -0.474028 23 O -0.473970 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005170 2 C 0.005160 3 C -0.026672 4 C 0.007417 5 C 0.007376 6 C -0.026670 15 C 0.490299 16 C 0.242913 17 C 0.243005 22 O -0.474028 23 O -0.473970 Electronic spatial extent (au): = 1462.9386 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2919 Y= 0.0004 Z= -0.2504 Tot= 0.3846 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0586 YY= -66.2586 ZZ= -61.0978 XY= -0.0012 XZ= -2.5913 YZ= 0.0017 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5869 YY= -1.7870 ZZ= 3.3739 XY= -0.0012 XZ= -2.5913 YZ= 0.0017 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.3444 YYY= -0.0038 ZZZ= -4.5867 XYY= 4.5873 XXY= 0.0060 XXZ= 2.3254 XZZ= -4.2953 YZZ= 0.0021 YYZ= -4.6289 XYZ= -0.0042 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.4024 YYYY= -454.0308 ZZZZ= -400.8073 XXXY= -0.0141 XXXZ= -25.2340 YYYX= 0.0009 YYYZ= 0.0012 ZZZX= 1.4104 ZZZY= -0.0087 XXYY= -270.3244 XXZZ= -230.4657 YYZZ= -137.0200 XXYZ= 0.0087 YYXZ= -2.4750 ZZXY= 0.0023 N-N= 6.505225439598D+02 E-N=-2.466013660094D+03 KE= 4.958562924856D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176851 29.026249 2 O -19.176815 29.026260 3 O -10.292310 15.888382 4 O -10.238599 15.880971 5 O -10.238017 15.892085 6 O -10.186437 15.889432 7 O -10.186410 15.885085 8 O -10.180363 15.882763 9 O -10.180186 15.889177 10 O -10.169362 15.876090 11 O -10.168859 15.885788 12 O -1.107126 2.296509 13 O -1.013173 2.785701 14 O -0.829084 1.400510 15 O -0.765898 1.721634 16 O -0.733689 1.473760 17 O -0.728675 1.513921 18 O -0.643769 1.895178 19 O -0.614510 1.756407 20 O -0.603977 1.457277 21 O -0.584675 1.408520 22 O -0.532357 1.336069 23 O -0.511507 1.178771 24 O -0.494175 0.996072 25 O -0.470196 1.352483 26 O -0.446704 1.573935 27 O -0.443555 1.142218 28 O -0.441062 1.574490 29 O -0.405576 1.357473 30 O -0.397902 1.212947 31 O -0.389630 1.719087 32 O -0.384144 1.292309 33 O -0.373262 1.574607 34 O -0.355250 2.367390 35 O -0.348812 1.413685 36 O -0.328576 1.796835 37 O -0.319424 1.469869 38 O -0.317079 1.391341 39 O -0.286252 1.368569 40 O -0.198000 1.279614 41 O -0.185601 1.798681 42 V -0.006977 1.479623 43 V 0.010181 1.673664 44 V 0.083769 0.939868 45 V 0.112318 0.984331 46 V 0.119120 1.771722 47 V 0.122466 1.841610 48 V 0.123158 1.000165 49 V 0.135169 1.073539 50 V 0.144246 1.535750 51 V 0.145263 1.041256 52 V 0.163925 1.653014 53 V 0.171448 1.388954 54 V 0.177644 1.367545 55 V 0.192704 1.270969 56 V 0.197720 2.353033 57 V 0.203004 1.219677 58 V 0.228813 1.314960 59 V 0.236115 1.143404 60 V 0.242695 1.411905 61 V 0.249130 1.439855 62 V 0.304401 1.683434 63 V 0.313614 1.479600 64 V 0.326622 1.752507 65 V 0.370111 2.525422 66 V 0.432155 1.929602 67 V 0.473978 1.814192 68 V 0.477944 1.842596 69 V 0.491399 1.615897 70 V 0.508272 2.036054 71 V 0.523157 2.095913 72 V 0.546506 2.522680 73 V 0.547872 1.755729 74 V 0.548669 2.108028 75 V 0.568897 2.371409 76 V 0.579354 2.171802 77 V 0.607446 2.323648 78 V 0.613359 1.951017 79 V 0.618222 1.942370 80 V 0.636317 2.359064 81 V 0.663101 2.521634 82 V 0.678638 2.532028 83 V 0.712839 2.399730 84 V 0.722948 2.418594 85 V 0.740950 2.512551 86 V 0.751916 2.579601 87 V 0.775339 2.173976 88 V 0.795757 2.393435 89 V 0.798762 2.614819 90 V 0.810662 2.533638 91 V 0.828479 2.500892 92 V 0.841992 2.285382 93 V 0.854436 2.766167 94 V 0.864519 2.706302 95 V 0.880619 2.597234 96 V 0.884470 2.489030 97 V 0.885197 2.711078 98 V 0.887090 2.867998 99 V 0.898057 2.577374 100 V 0.913801 2.700590 101 V 0.937174 2.656078 102 V 0.940278 2.589278 103 V 0.951221 2.714831 104 V 1.007968 2.256236 105 V 1.014398 2.335447 106 V 1.022973 2.836241 107 V 1.027191 2.465835 108 V 1.092045 3.076247 109 V 1.099175 2.655355 110 V 1.114143 2.822305 111 V 1.149189 2.615966 112 V 1.151809 2.999924 113 V 1.189378 2.470829 114 V 1.204062 2.547916 115 V 1.251298 2.394834 116 V 1.264444 2.522737 117 V 1.367271 2.620185 118 V 1.370431 2.851944 119 V 1.398344 2.557562 120 V 1.427158 2.655799 121 V 1.432168 2.569783 122 V 1.438605 2.643334 123 V 1.475733 2.604470 124 V 1.492054 2.727512 125 V 1.526436 2.731790 126 V 1.585305 2.729158 127 V 1.639971 2.848225 128 V 1.661073 2.867751 129 V 1.720400 2.847928 130 V 1.723417 2.955681 131 V 1.758449 2.889987 132 V 1.770896 3.084121 133 V 1.794202 3.089679 134 V 1.859996 3.080301 135 V 1.877739 3.223170 136 V 1.885291 3.368955 137 V 1.908433 3.243742 138 V 1.935588 3.247648 139 V 1.958243 3.420396 140 V 1.976491 3.549541 141 V 1.978280 3.713145 142 V 1.981006 3.536725 143 V 2.000548 3.502654 144 V 2.019345 3.666122 145 V 2.041527 3.521304 146 V 2.088854 3.490861 147 V 2.120258 3.689687 148 V 2.140781 3.517664 149 V 2.160266 3.640908 150 V 2.230028 3.505796 151 V 2.254890 3.549557 152 V 2.262094 3.557705 153 V 2.279786 3.600078 154 V 2.291937 3.680185 155 V 2.309522 3.817472 156 V 2.318515 3.601869 157 V 2.371180 3.779065 158 V 2.401492 3.844875 159 V 2.434363 3.875186 160 V 2.448046 3.771086 161 V 2.451423 3.854444 162 V 2.484060 3.927443 163 V 2.522274 3.909371 164 V 2.545401 4.007235 165 V 2.598869 4.362495 166 V 2.627360 4.427674 167 V 2.645162 4.262089 168 V 2.675716 4.223319 169 V 2.692961 4.304428 170 V 2.694419 4.369123 171 V 2.736160 4.291609 172 V 2.765835 4.302924 173 V 2.803846 4.577468 174 V 2.866822 4.485872 175 V 2.879868 4.651796 176 V 2.944552 4.768070 177 V 3.105787 4.916536 178 V 3.131140 4.838646 179 V 4.006180 10.862388 180 V 4.105672 10.794414 181 V 4.127679 10.147678 182 V 4.252013 10.394792 183 V 4.268109 10.249949 184 V 4.362040 10.479329 185 V 4.370214 10.258816 186 V 4.448550 10.340451 187 V 4.489378 10.367801 188 V 4.649641 10.705345 189 V 4.874501 11.552497 Total kinetic energy from orbitals= 4.958562924856D+02 1|1| IMPERIAL COLLEGE-CHWS-281|FTS|RB3LYP|6-31G(d)|C9H12O2|LH3115|20-F eb-2018|0||# opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity int egral=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,-1.3 306437093,0.6889462272,0.0455159652|C,-1.3305666187,2.0967023978,0.045 369204|C,-0.3880624316,2.7573121891,0.8187255564|C,0.058197714,2.17196 06814,2.1430548693|C,0.0582607862,0.613802386,2.1431751842|C,-0.388505 5898,0.0282604254,0.8191491662|H,-1.8962359623,0.148393381,-0.71099473 99|H,-1.896091446,2.6371752823,-0.7112409988|H,-0.2857736702,3.8374838 714,0.7247001627|H,-0.28617034,-1.0519030154,0.7251184216|H,-0.6311412 511,0.2510230164,2.9182157223|H,1.0411969208,0.2094337303,2.4087701846 |H,-0.6316076943,2.5348123318,2.9176914744|H,1.0409798356,2.5764324179 ,2.4090180079|C,3.2196413884,1.3931156452,1.0371907211|C,1.5274083286, 2.087558985,-0.2955909248|C,1.5277099938,0.6983419686,-0.2956586559|H, 3.0527964485,1.3930948053,2.1231070174|H,1.2476942516,2.7373492591,-1. 1080382256|H,1.2475615112,0.0482635413,-1.1076950064|H,4.2962643849,1. 393161586,0.8215763825|O,2.6108258953,2.5410329177,0.4533609717|O,2.61 09880445,0.2450446493,0.4534125399||Version=EM64W-G09RevD.01|State=1-A |HF=-500.488669|RMSD=4.734e-009|RMSF=1.542e-005|Dipole=0.1114347,-0.00 01784,-0.1023637|Quadrupole=-1.0451388,-1.3285678,2.3737066,-0.0000846 ,2.047046,0.0005391|PG=C01 [X(C9H12O2)]||@ YOU WILL NEVER "FIND" TIME FOR ANYTHING. IF YOU WANT TIME, YOU MUST MAKE IT. -- CHARLES BIXTON Job cpu time: 0 days 0 hours 18 minutes 56.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 20 12:04:10 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex2\ex2_exo_TSoptafterfeeze_B3LYP_+pop_test1.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.3306437093,0.6889462272,0.0455159652 C,0,-1.3305666187,2.0967023978,0.045369204 C,0,-0.3880624316,2.7573121891,0.8187255564 C,0,0.058197714,2.1719606814,2.1430548693 C,0,0.0582607862,0.613802386,2.1431751842 C,0,-0.3885055898,0.0282604254,0.8191491662 H,0,-1.8962359623,0.148393381,-0.7109947399 H,0,-1.896091446,2.6371752823,-0.7112409988 H,0,-0.2857736702,3.8374838714,0.7247001627 H,0,-0.28617034,-1.0519030154,0.7251184216 H,0,-0.6311412511,0.2510230164,2.9182157223 H,0,1.0411969208,0.2094337303,2.4087701846 H,0,-0.6316076943,2.5348123318,2.9176914744 H,0,1.0409798356,2.5764324179,2.4090180079 C,0,3.2196413884,1.3931156452,1.0371907211 C,0,1.5274083286,2.087558985,-0.2955909248 C,0,1.5277099938,0.6983419686,-0.2956586559 H,0,3.0527964485,1.3930948053,2.1231070174 H,0,1.2476942516,2.7373492591,-1.1080382256 H,0,1.2475615112,0.0482635413,-1.1076950064 H,0,4.2962643849,1.393161586,0.8215763825 O,0,2.6108258953,2.5410329177,0.4533609717 O,0,2.6109880445,0.2450446493,0.4534125399 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4078 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3866 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0883 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3867 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0883 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5151 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0891 calculate D2E/DX2 analytically ! ! R8 R(3,16) 2.315 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5582 calculate D2E/DX2 analytically ! ! R10 R(4,13) 1.0989 calculate D2E/DX2 analytically ! ! R11 R(4,14) 1.0955 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5151 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.0989 calculate D2E/DX2 analytically ! ! R14 R(5,12) 1.0955 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0891 calculate D2E/DX2 analytically ! ! R16 R(6,17) 2.316 calculate D2E/DX2 analytically ! ! R17 R(12,18) 2.3514 calculate D2E/DX2 analytically ! ! R18 R(14,18) 2.3515 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0987 calculate D2E/DX2 analytically ! ! R20 R(15,21) 1.098 calculate D2E/DX2 analytically ! ! R21 R(15,22) 1.4245 calculate D2E/DX2 analytically ! ! R22 R(15,23) 1.4245 calculate D2E/DX2 analytically ! ! R23 R(16,17) 1.3892 calculate D2E/DX2 analytically ! ! R24 R(16,19) 1.0773 calculate D2E/DX2 analytically ! ! R25 R(16,22) 1.393 calculate D2E/DX2 analytically ! ! R26 R(17,20) 1.0773 calculate D2E/DX2 analytically ! ! R27 R(17,23) 1.3929 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.4572 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.7786 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.2844 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.4496 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.7797 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 120.2878 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.2399 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 119.2225 calculate D2E/DX2 analytically ! ! A9 A(2,3,16) 98.9812 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 115.5297 calculate D2E/DX2 analytically ! ! A11 A(4,3,16) 93.7414 calculate D2E/DX2 analytically ! ! A12 A(9,3,16) 99.6526 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 112.7317 calculate D2E/DX2 analytically ! ! A14 A(3,4,13) 107.6798 calculate D2E/DX2 analytically ! ! A15 A(3,4,14) 109.4986 calculate D2E/DX2 analytically ! ! A16 A(5,4,13) 109.2791 calculate D2E/DX2 analytically ! ! A17 A(5,4,14) 111.6629 calculate D2E/DX2 analytically ! ! A18 A(13,4,14) 105.669 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 112.7303 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 109.2785 calculate D2E/DX2 analytically ! ! A21 A(4,5,12) 111.6637 calculate D2E/DX2 analytically ! ! A22 A(6,5,11) 107.684 calculate D2E/DX2 analytically ! ! A23 A(6,5,12) 109.4983 calculate D2E/DX2 analytically ! ! A24 A(11,5,12) 105.6665 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 120.251 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 119.2263 calculate D2E/DX2 analytically ! ! A27 A(1,6,17) 98.9606 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 115.5347 calculate D2E/DX2 analytically ! ! A29 A(5,6,17) 93.7186 calculate D2E/DX2 analytically ! ! A30 A(10,6,17) 99.6517 calculate D2E/DX2 analytically ! ! A31 A(5,12,18) 123.5248 calculate D2E/DX2 analytically ! ! A32 A(4,14,18) 123.5174 calculate D2E/DX2 analytically ! ! A33 A(18,15,21) 110.0596 calculate D2E/DX2 analytically ! ! A34 A(18,15,22) 109.8893 calculate D2E/DX2 analytically ! ! A35 A(18,15,23) 109.8858 calculate D2E/DX2 analytically ! ! A36 A(21,15,22) 109.7885 calculate D2E/DX2 analytically ! ! A37 A(21,15,23) 109.7858 calculate D2E/DX2 analytically ! ! A38 A(22,15,23) 107.3902 calculate D2E/DX2 analytically ! ! A39 A(3,16,17) 106.8287 calculate D2E/DX2 analytically ! ! A40 A(3,16,19) 88.4913 calculate D2E/DX2 analytically ! ! A41 A(3,16,22) 106.8913 calculate D2E/DX2 analytically ! ! A42 A(17,16,19) 127.0991 calculate D2E/DX2 analytically ! ! A43 A(17,16,22) 108.99 calculate D2E/DX2 analytically ! ! A44 A(19,16,22) 114.2724 calculate D2E/DX2 analytically ! ! A45 A(6,17,16) 106.8058 calculate D2E/DX2 analytically ! ! A46 A(6,17,20) 88.4573 calculate D2E/DX2 analytically ! ! A47 A(6,17,23) 106.8856 calculate D2E/DX2 analytically ! ! A48 A(16,17,20) 127.1164 calculate D2E/DX2 analytically ! ! A49 A(16,17,23) 109.001 calculate D2E/DX2 analytically ! ! A50 A(20,17,23) 114.2834 calculate D2E/DX2 analytically ! ! A51 A(12,18,14) 60.438 calculate D2E/DX2 analytically ! ! A52 A(12,18,15) 104.4776 calculate D2E/DX2 analytically ! ! A53 A(14,18,15) 104.4831 calculate D2E/DX2 analytically ! ! A54 A(15,22,16) 106.8841 calculate D2E/DX2 analytically ! ! A55 A(15,23,17) 106.882 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0138 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 166.167 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -166.1531 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0001 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 34.4241 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) -171.6673 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,17) -65.2455 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,5) -159.4811 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,10) -5.5726 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,17) 100.8493 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -34.4561 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) 171.6852 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,16) 65.2505 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) 159.4633 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) 5.6046 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,16) -100.8301 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) 32.645 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,13) -87.9699 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,14) 157.6 calculate D2E/DX2 analytically ! ! D20 D(9,3,4,5) -172.5764 calculate D2E/DX2 analytically ! ! D21 D(9,3,4,13) 66.8086 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,14) -47.6214 calculate D2E/DX2 analytically ! ! D23 D(16,3,4,5) -70.0173 calculate D2E/DX2 analytically ! ! D24 D(16,3,4,13) 169.3677 calculate D2E/DX2 analytically ! ! D25 D(16,3,4,14) 54.9377 calculate D2E/DX2 analytically ! ! D26 D(2,3,16,17) -56.5248 calculate D2E/DX2 analytically ! ! D27 D(2,3,16,19) 71.9694 calculate D2E/DX2 analytically ! ! D28 D(2,3,16,22) -173.0848 calculate D2E/DX2 analytically ! ! D29 D(4,3,16,17) 64.8946 calculate D2E/DX2 analytically ! ! D30 D(4,3,16,19) -166.6112 calculate D2E/DX2 analytically ! ! D31 D(4,3,16,22) -51.6654 calculate D2E/DX2 analytically ! ! D32 D(9,3,16,17) -178.4115 calculate D2E/DX2 analytically ! ! D33 D(9,3,16,19) -49.9173 calculate D2E/DX2 analytically ! ! D34 D(9,3,16,22) 65.0285 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) -0.0243 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,11) -119.7232 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,12) 123.7411 calculate D2E/DX2 analytically ! ! D38 D(13,4,5,6) 119.6706 calculate D2E/DX2 analytically ! ! D39 D(13,4,5,11) -0.0282 calculate D2E/DX2 analytically ! ! D40 D(13,4,5,12) -116.564 calculate D2E/DX2 analytically ! ! D41 D(14,4,5,6) -123.7906 calculate D2E/DX2 analytically ! ! D42 D(14,4,5,11) 116.5106 calculate D2E/DX2 analytically ! ! D43 D(14,4,5,12) -0.0252 calculate D2E/DX2 analytically ! ! D44 D(3,4,14,18) -101.4357 calculate D2E/DX2 analytically ! ! D45 D(5,4,14,18) 24.1361 calculate D2E/DX2 analytically ! ! D46 D(13,4,14,18) 142.8469 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,1) -32.6 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,10) 172.5737 calculate D2E/DX2 analytically ! ! D49 D(4,5,6,17) 70.0263 calculate D2E/DX2 analytically ! ! D50 D(11,5,6,1) 88.0161 calculate D2E/DX2 analytically ! ! D51 D(11,5,6,10) -66.8101 calculate D2E/DX2 analytically ! ! D52 D(11,5,6,17) -169.3575 calculate D2E/DX2 analytically ! ! D53 D(12,5,6,1) -157.5548 calculate D2E/DX2 analytically ! ! D54 D(12,5,6,10) 47.619 calculate D2E/DX2 analytically ! ! D55 D(12,5,6,17) -54.9284 calculate D2E/DX2 analytically ! ! D56 D(4,5,12,18) -24.0982 calculate D2E/DX2 analytically ! ! D57 D(6,5,12,18) 101.472 calculate D2E/DX2 analytically ! ! D58 D(11,5,12,18) -142.8072 calculate D2E/DX2 analytically ! ! D59 D(1,6,17,16) 56.5204 calculate D2E/DX2 analytically ! ! D60 D(1,6,17,20) -71.9751 calculate D2E/DX2 analytically ! ! D61 D(1,6,17,23) 173.0791 calculate D2E/DX2 analytically ! ! D62 D(5,6,17,16) -64.9016 calculate D2E/DX2 analytically ! ! D63 D(5,6,17,20) 166.6029 calculate D2E/DX2 analytically ! ! D64 D(5,6,17,23) 51.6571 calculate D2E/DX2 analytically ! ! D65 D(10,6,17,16) 178.4046 calculate D2E/DX2 analytically ! ! D66 D(10,6,17,20) 49.9092 calculate D2E/DX2 analytically ! ! D67 D(10,6,17,23) -65.0366 calculate D2E/DX2 analytically ! ! D68 D(5,12,18,14) 26.0613 calculate D2E/DX2 analytically ! ! D69 D(5,12,18,15) -72.5947 calculate D2E/DX2 analytically ! ! D70 D(4,14,18,12) -26.078 calculate D2E/DX2 analytically ! ! D71 D(4,14,18,15) 72.5686 calculate D2E/DX2 analytically ! ! D72 D(21,15,18,12) -148.6776 calculate D2E/DX2 analytically ! ! D73 D(21,15,18,14) 148.6821 calculate D2E/DX2 analytically ! ! D74 D(22,15,18,12) 90.2995 calculate D2E/DX2 analytically ! ! D75 D(22,15,18,14) 27.6592 calculate D2E/DX2 analytically ! ! D76 D(23,15,18,12) -27.6604 calculate D2E/DX2 analytically ! ! D77 D(23,15,18,14) -90.3006 calculate D2E/DX2 analytically ! ! D78 D(18,15,22,16) -110.4578 calculate D2E/DX2 analytically ! ! D79 D(21,15,22,16) 128.3565 calculate D2E/DX2 analytically ! ! D80 D(23,15,22,16) 9.0379 calculate D2E/DX2 analytically ! ! D81 D(18,15,23,17) 110.4687 calculate D2E/DX2 analytically ! ! D82 D(21,15,23,17) -128.3495 calculate D2E/DX2 analytically ! ! D83 D(22,15,23,17) -9.0292 calculate D2E/DX2 analytically ! ! D84 D(3,16,17,6) 0.001 calculate D2E/DX2 analytically ! ! D85 D(3,16,17,20) 101.1459 calculate D2E/DX2 analytically ! ! D86 D(3,16,17,23) -115.1438 calculate D2E/DX2 analytically ! ! D87 D(19,16,17,6) -101.2004 calculate D2E/DX2 analytically ! ! D88 D(19,16,17,20) -0.0555 calculate D2E/DX2 analytically ! ! D89 D(19,16,17,23) 143.6548 calculate D2E/DX2 analytically ! ! D90 D(22,16,17,6) 115.159 calculate D2E/DX2 analytically ! ! D91 D(22,16,17,20) -143.6961 calculate D2E/DX2 analytically ! ! D92 D(22,16,17,23) 0.0142 calculate D2E/DX2 analytically ! ! D93 D(3,16,22,15) 109.4639 calculate D2E/DX2 analytically ! ! D94 D(17,16,22,15) -5.6537 calculate D2E/DX2 analytically ! ! D95 D(19,16,22,15) -154.4083 calculate D2E/DX2 analytically ! ! D96 D(6,17,23,15) -109.4623 calculate D2E/DX2 analytically ! ! D97 D(16,17,23,15) 5.631 calculate D2E/DX2 analytically ! ! D98 D(20,17,23,15) 154.4479 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.330644 0.688946 0.045516 2 6 0 -1.330567 2.096702 0.045369 3 6 0 -0.388062 2.757312 0.818726 4 6 0 0.058198 2.171961 2.143055 5 6 0 0.058261 0.613802 2.143175 6 6 0 -0.388506 0.028260 0.819149 7 1 0 -1.896236 0.148393 -0.710995 8 1 0 -1.896091 2.637175 -0.711241 9 1 0 -0.285774 3.837484 0.724700 10 1 0 -0.286170 -1.051903 0.725118 11 1 0 -0.631141 0.251023 2.918216 12 1 0 1.041197 0.209434 2.408770 13 1 0 -0.631608 2.534812 2.917691 14 1 0 1.040980 2.576432 2.409018 15 6 0 3.219641 1.393116 1.037191 16 6 0 1.527408 2.087559 -0.295591 17 6 0 1.527710 0.698342 -0.295659 18 1 0 3.052796 1.393095 2.123107 19 1 0 1.247694 2.737349 -1.108038 20 1 0 1.247562 0.048264 -1.107695 21 1 0 4.296264 1.393162 0.821576 22 8 0 2.610826 2.541033 0.453361 23 8 0 2.610988 0.245045 0.453413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407756 0.000000 3 C 2.400927 1.386650 0.000000 4 C 2.920254 2.516866 1.515135 0.000000 5 C 2.516918 2.920381 2.558907 1.558158 0.000000 6 C 1.386592 2.400972 2.729052 2.558851 1.515092 7 H 1.088302 2.165173 3.379510 4.007522 3.490408 8 H 2.165181 1.088296 2.151600 3.490369 4.007645 9 H 3.386198 2.140888 1.089071 2.214501 3.538722 10 H 2.140874 3.386228 3.811727 3.538705 2.214519 11 H 2.988893 3.485538 3.278480 2.183132 1.098896 12 H 3.382385 3.843528 3.326065 2.210974 1.095545 13 H 3.485006 2.988431 2.124730 1.098888 2.183134 14 H 3.843611 3.382486 2.145672 1.095534 2.210956 15 C 4.710028 4.709898 3.863196 3.438642 3.438729 16 C 3.200146 2.878256 2.315016 2.848280 3.205922 17 C 2.878658 3.200228 3.025127 3.205985 2.848568 18 H 4.901710 4.901625 3.924539 3.094293 3.094341 19 H 3.489193 2.896240 2.527552 3.507730 4.061353 20 H 2.896120 3.488897 3.704768 4.061041 3.507482 21 H 5.723660 5.723521 4.878917 4.507110 4.507183 22 O 4.373985 3.987288 3.028795 3.083373 3.617358 23 O 3.987467 4.373899 3.929281 3.617269 3.083455 6 7 8 9 10 6 C 0.000000 7 H 2.151516 0.000000 8 H 3.379548 2.488782 0.000000 9 H 3.811779 4.273663 2.468966 0.000000 10 H 1.089067 2.468895 4.273672 4.889387 0.000000 11 H 2.124753 3.844758 4.524022 4.218233 2.574159 12 H 2.145639 4.285460 4.925044 4.214225 2.487480 13 H 3.278076 4.523455 3.844288 2.574056 4.217965 14 H 3.326303 4.925149 4.285568 2.487459 4.214459 15 C 3.863819 5.547764 5.547560 4.284918 4.285583 16 C 3.025571 3.956547 3.492162 2.718614 3.766582 17 C 2.315964 3.492614 3.956539 3.766174 2.719468 18 H 3.925002 5.837323 5.837187 4.367680 4.368190 19 H 3.705451 4.092021 3.170311 2.630732 4.480138 20 H 2.527814 3.170309 4.091723 4.479618 2.630951 21 H 4.879552 6.499637 6.499413 5.194148 5.194839 22 O 3.929862 5.233933 4.655947 3.185074 4.623378 23 O 3.029475 4.656206 5.233782 4.622818 3.185816 11 12 13 14 15 11 H 0.000000 12 H 1.748708 0.000000 13 H 2.283789 2.909409 0.000000 14 H 2.909089 2.366999 1.748722 0.000000 15 C 4.435218 2.833364 4.435299 2.833499 0.000000 16 C 4.284945 3.328262 3.896995 2.791150 2.263230 17 C 3.897399 2.790997 4.284962 3.328574 2.263146 18 H 3.938010 2.351423 3.938238 2.351476 1.098659 19 H 5.091420 4.336005 4.447392 3.526799 3.208979 20 H 4.447313 3.526200 5.090966 4.336079 3.209090 21 H 5.475372 3.809969 5.475490 3.810115 1.098001 22 O 4.672259 3.423991 4.072633 2.508040 1.424510 23 O 4.072676 2.507775 4.672273 3.424133 1.424543 16 17 18 19 20 16 C 0.000000 17 C 1.389217 0.000000 18 H 2.942650 2.942617 0.000000 19 H 1.077283 2.212673 3.937729 0.000000 20 H 2.212816 1.077260 3.937706 2.689086 0.000000 21 H 3.065422 3.065270 1.800054 3.850199 3.850380 22 O 1.392968 2.264880 2.073922 2.081979 3.241803 23 O 2.264953 1.392867 2.073908 3.241648 2.081997 21 22 23 21 H 0.000000 22 O 2.072171 0.000000 23 O 2.072166 2.295988 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.109692 0.703425 -0.727024 2 6 0 2.109439 -0.704332 -0.726601 3 6 0 1.193597 -1.364506 0.078509 4 6 0 0.792532 -0.778567 1.416962 5 6 0 0.792662 0.779591 1.416457 6 6 0 1.194385 1.364545 0.077819 7 1 0 2.649394 1.243600 -1.502480 8 1 0 2.648940 -1.245182 -1.501719 9 1 0 1.088051 -2.444702 -0.011562 10 1 0 1.089054 2.444685 -0.013126 11 1 0 1.507971 1.142586 2.167549 12 1 0 -0.180662 1.184197 1.715038 13 1 0 1.508142 -1.141204 2.167929 14 1 0 -0.180724 -1.182801 1.716231 15 6 0 -2.404469 0.000263 0.418528 16 6 0 -0.758446 -0.694939 -0.970541 17 6 0 -0.758581 0.694278 -0.971158 18 1 0 -2.200929 0.000694 1.498168 19 1 0 -0.506496 -1.345090 -1.791737 20 1 0 -0.506027 1.343995 -1.792481 21 1 0 -3.487779 0.000276 0.239514 22 8 0 -1.815922 -1.147969 -0.185131 23 8 0 -1.815804 1.148019 -0.185998 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100539 1.0126929 0.9486270 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 3.986739343844 1.329279826304 -1.373875531108 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 3.986739343844 1.329279826304 -1.373875531108 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 3.986739343844 1.329279826304 -1.373875531108 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 3.986739343844 1.329279826304 -1.373875531108 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 3.986262235681 -1.330993653738 -1.373076916230 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 3.986262235681 -1.330993653738 -1.373076916230 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 3.986262235681 -1.330993653738 -1.373076916230 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 3.986262235681 -1.330993653738 -1.373076916230 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 2.255571963041 -2.578543357257 0.148360756779 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 2.255571963041 -2.578543357257 0.148360756779 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 2.255571963041 -2.578543357257 0.148360756779 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 2.255571963041 -2.578543357257 0.148360756779 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 1.497669102704 -1.471279308451 2.677669477670 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 1.497669102704 -1.471279308451 2.677669477670 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 1.497669102704 -1.471279308451 2.677669477670 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 1.497669102704 -1.471279308451 2.677669477670 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 1.497914214567 1.473212987910 2.676715480366 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 1.497914214567 1.473212987910 2.676715480366 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 1.497914214567 1.473212987910 2.676715480366 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 1.497914214567 1.473212987910 2.676715480366 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 2.257060498264 2.578616829043 0.147056483185 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 2.257060498264 2.578616829043 0.147056483185 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 2.257060498264 2.578616829043 0.147056483185 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 2.257060498264 2.578616829043 0.147056483185 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 5.006629241336 2.350063386766 -2.839275219831 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 5.006629241336 2.350063386766 -2.839275219831 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 5.005771065460 -2.353052544207 -2.837837883998 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 5.005771065460 -2.353052544207 -2.837837883998 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 2.056118172080 -4.619816558723 -0.021848897838 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 2.056118172080 -4.619816558723 -0.021848897838 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 2.058012881422 4.619785012554 -0.024803634575 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 2.058012881422 4.619785012554 -0.024803634575 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 2.849651345274 2.159174375291 4.096074910675 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 2.849651345274 2.159174375291 4.096074910675 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -0.341402602013 2.237808908791 3.240952676661 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 -0.341402602013 2.237808908791 3.240952676661 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 2.849976160162 -2.156562108044 4.096792174705 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 2.849976160162 -2.156562108044 4.096792174705 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -0.341518343518 -2.235169841123 3.243207367002 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 -0.341518343518 -2.235169841123 3.243207367002 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 -4.543787177287 0.000496667881 0.790903682009 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 42 SP 3 bf 108 - 111 -4.543787177287 0.000496667881 0.790903682009 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 43 SP 1 bf 112 - 115 -4.543787177287 0.000496667881 0.790903682009 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 -4.543787177287 0.000496667881 0.790903682009 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 -1.433254588586 -1.313244453365 -1.834057208479 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 46 SP 3 bf 123 - 126 -1.433254588586 -1.313244453365 -1.834057208479 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 47 SP 1 bf 127 - 130 -1.433254588586 -1.313244453365 -1.834057208479 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 -1.433254588586 -1.313244453365 -1.834057208479 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 49 S 6 bf 137 - 137 -1.433510788831 1.311995040607 -1.835222570434 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 50 SP 3 bf 138 - 141 -1.433510788831 1.311995040607 -1.835222570434 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 51 SP 1 bf 142 - 145 -1.433510788831 1.311995040607 -1.835222570434 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 52 D 1 bf 146 - 151 -1.433510788831 1.311995040607 -1.835222570434 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 53 S 3 bf 152 - 152 -4.159152509800 0.001310742478 2.831127806248 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 54 S 1 bf 153 - 153 -4.159152509800 0.001310742478 2.831127806248 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 55 S 3 bf 154 - 154 -0.957139644512 -2.541852544524 -3.385892612264 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 56 S 1 bf 155 - 155 -0.957139644512 -2.541852544524 -3.385892612264 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 57 S 3 bf 156 - 156 -0.956251668858 2.539782785445 -3.387298439138 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 58 S 1 bf 157 - 157 -0.956251668858 2.539782785445 -3.387298439138 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 59 S 3 bf 158 - 158 -6.590946225238 0.000521555866 0.452614943732 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 60 S 1 bf 159 - 159 -6.590946225238 0.000521555866 0.452614943732 0.1612777588D+00 0.1000000000D+01 Atom O22 Shell 61 S 6 bf 160 - 160 -3.431594751231 -2.169346654425 -0.349846570643 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O22 Shell 62 SP 3 bf 161 - 164 -3.431594751231 -2.169346654425 -0.349846570643 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O22 Shell 63 SP 1 bf 165 - 168 -3.431594751231 -2.169346654425 -0.349846570643 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 64 D 1 bf 169 - 174 -3.431594751231 -2.169346654425 -0.349846570643 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 65 S 6 bf 175 - 175 -3.431372335292 2.169442073903 -0.351485318599 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O23 Shell 66 SP 3 bf 176 - 179 -3.431372335292 2.169442073903 -0.351485318599 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O23 Shell 67 SP 1 bf 180 - 183 -3.431372335292 2.169442073903 -0.351485318599 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 68 D 1 bf 184 - 189 -3.431372335292 2.169442073903 -0.351485318599 0.8000000000D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5225439598 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex2\ex2_exo_TSoptafterfeeze_B3LYP_+pop_test1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164757868. 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(RB3LYP) = -500.488668958 A.U. after 1 cycles NFock= 1 Conv=0.12D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 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. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.78D+02 8.75D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.96D+01 1.04D+00. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.55D-01 9.84D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 6.80D-04 4.84D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.05D-06 1.29D-04. 54 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.07D-10 3.72D-06. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 7.15D-13 1.06D-07. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 6.33D-16 3.61D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 405 with 72 vectors. Isotropic polarizability for W= 0.000000 101.29 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) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17685 -19.17682 -10.29231 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18644 -10.18641 -10.18036 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10713 -1.01317 -0.82908 -0.76590 Alpha occ. eigenvalues -- -0.73369 -0.72867 -0.64377 -0.61451 -0.60398 Alpha occ. eigenvalues -- -0.58467 -0.53236 -0.51151 -0.49417 -0.47020 Alpha occ. eigenvalues -- -0.44670 -0.44355 -0.44106 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38963 -0.38414 -0.37326 -0.35525 -0.34881 Alpha occ. eigenvalues -- -0.32858 -0.31942 -0.31708 -0.28625 -0.19800 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00698 0.01018 0.08377 0.11232 0.11912 Alpha virt. eigenvalues -- 0.12247 0.12316 0.13517 0.14425 0.14526 Alpha virt. eigenvalues -- 0.16392 0.17145 0.17764 0.19270 0.19772 Alpha virt. eigenvalues -- 0.20300 0.22881 0.23611 0.24270 0.24913 Alpha virt. eigenvalues -- 0.30440 0.31361 0.32662 0.37011 0.43216 Alpha virt. eigenvalues -- 0.47398 0.47794 0.49140 0.50827 0.52316 Alpha virt. eigenvalues -- 0.54651 0.54787 0.54867 0.56890 0.57935 Alpha virt. eigenvalues -- 0.60745 0.61336 0.61822 0.63632 0.66310 Alpha virt. eigenvalues -- 0.67864 0.71284 0.72295 0.74095 0.75192 Alpha virt. eigenvalues -- 0.77534 0.79576 0.79876 0.81066 0.82848 Alpha virt. eigenvalues -- 0.84199 0.85444 0.86452 0.88062 0.88447 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89806 0.91380 0.93717 Alpha virt. eigenvalues -- 0.94028 0.95122 1.00797 1.01440 1.02297 Alpha virt. eigenvalues -- 1.02719 1.09205 1.09918 1.11414 1.14919 Alpha virt. eigenvalues -- 1.15181 1.18938 1.20406 1.25130 1.26444 Alpha virt. eigenvalues -- 1.36727 1.37043 1.39834 1.42716 1.43217 Alpha virt. eigenvalues -- 1.43861 1.47573 1.49205 1.52644 1.58530 Alpha virt. eigenvalues -- 1.63997 1.66107 1.72040 1.72342 1.75845 Alpha virt. eigenvalues -- 1.77090 1.79420 1.86000 1.87774 1.88529 Alpha virt. eigenvalues -- 1.90843 1.93559 1.95824 1.97649 1.97828 Alpha virt. eigenvalues -- 1.98101 2.00055 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-0.016948 -0.022850 -0.000062 3 C -0.039438 -0.033809 0.000261 0.109754 -0.006328 0.000714 4 C 0.375823 0.352757 -0.000444 -0.004142 -0.014429 0.000521 5 C -0.034059 -0.027676 -0.000445 -0.014410 -0.004104 0.000523 6 C 0.002381 0.001390 0.000261 -0.006321 0.109645 0.000712 7 H -0.000001 0.000017 0.000000 -0.000074 0.000632 0.000000 8 H -0.000050 -0.000199 0.000000 0.000631 -0.000075 0.000000 9 H -0.000656 -0.000667 -0.000038 -0.008915 0.001101 0.000009 10 H -0.000112 -0.000156 -0.000038 0.001098 -0.008899 0.000009 11 H -0.012450 0.004405 -0.000014 0.000341 0.002063 0.000088 12 H 0.004406 -0.012410 -0.000290 0.000554 -0.010510 -0.001800 13 H 0.602100 -0.042568 -0.000014 0.002066 0.000341 0.000088 14 H -0.042568 0.605933 -0.000289 -0.010492 0.000554 -0.001797 15 C -0.000014 -0.000289 4.669086 -0.058174 -0.058167 0.360630 16 C 0.002066 -0.010492 -0.058174 4.923765 0.490186 0.004882 17 C 0.000341 0.000554 -0.058167 0.490186 4.923657 0.004887 18 H 0.000088 -0.001797 0.360630 0.004882 0.004887 0.665394 19 H -0.000059 0.000522 0.005647 0.381024 -0.042179 -0.000394 20 H 0.000003 -0.000050 0.005649 -0.042183 0.381021 -0.000393 21 H -0.000002 0.000258 0.366199 0.003982 0.003979 -0.072749 22 O 0.000029 0.013065 0.255657 0.230602 -0.039160 -0.050903 23 O -0.000028 0.000123 0.255611 -0.039162 0.230656 -0.050902 19 20 21 22 23 1 C 0.002106 -0.004214 0.000006 0.000474 0.000579 2 C -0.004216 0.002109 0.000006 0.000581 0.000474 3 C -0.018663 0.001041 -0.000074 -0.010805 -0.000389 4 C 0.000464 0.000286 0.000065 -0.004490 0.000322 5 C 0.000286 0.000460 0.000065 0.000319 -0.004495 6 C 0.001042 -0.018618 -0.000074 -0.000388 -0.010796 7 H 0.000020 0.000297 0.000000 0.000001 -0.000014 8 H 0.000298 0.000020 0.000000 -0.000014 0.000001 9 H -0.000382 -0.000034 0.000000 0.000524 -0.000011 10 H -0.000034 -0.000378 0.000000 -0.000011 0.000523 11 H 0.000003 -0.000059 -0.000002 -0.000028 0.000029 12 H -0.000050 0.000522 0.000259 0.000123 0.013078 13 H -0.000059 0.000003 -0.000002 0.000029 -0.000028 14 H 0.000522 -0.000050 0.000258 0.013065 0.000123 15 C 0.005647 0.005649 0.366199 0.255657 0.255611 16 C 0.381024 -0.042183 0.003982 0.230602 -0.039162 17 C -0.042179 0.381021 0.003979 -0.039160 0.230656 18 H -0.000394 -0.000393 -0.072749 -0.050903 -0.050902 19 H 0.540758 -0.000192 0.000082 -0.036736 0.002500 20 H -0.000192 0.540688 0.000081 0.002501 -0.036731 21 H 0.000082 0.000081 0.618344 -0.035481 -0.035477 22 O -0.036736 0.002501 -0.035481 8.190641 -0.042474 23 O 0.002500 -0.036731 -0.035477 -0.042474 8.190552 Mulliken charges: 1 1 C -0.110658 2 C -0.110665 3 C -0.149484 4 C -0.285481 5 C -0.285527 6 C -0.149471 7 H 0.115828 8 H 0.115824 9 H 0.122812 10 H 0.122801 11 H 0.146374 12 H 0.146529 13 H 0.146379 14 H 0.146519 15 C 0.199162 16 C 0.074761 17 C 0.074833 18 H 0.140604 19 H 0.168152 20 H 0.168173 21 H 0.150532 22 O -0.474028 23 O -0.473970 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005170 2 C 0.005160 3 C -0.026672 4 C 0.007417 5 C 0.007376 6 C -0.026670 15 C 0.490299 16 C 0.242913 17 C 0.243005 22 O -0.474028 23 O -0.473970 APT charges: 1 1 C -0.098957 2 C -0.099426 3 C 0.123674 4 C 0.068954 5 C 0.068949 6 C 0.123368 7 H 0.001901 8 H 0.001922 9 H -0.027093 10 H -0.027100 11 H -0.041906 12 H -0.021298 13 H -0.041897 14 H -0.021304 15 C 0.788445 16 C 0.345635 17 C 0.345923 18 H -0.070682 19 H 0.008096 20 H 0.008151 21 H -0.078395 22 O -0.678341 23 O -0.678619 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.097056 2 C -0.097503 3 C 0.096581 4 C 0.005753 5 C 0.005745 6 C 0.096268 15 C 0.639368 16 C 0.353731 17 C 0.354074 22 O -0.678341 23 O -0.678619 Electronic spatial extent (au): = 1462.9386 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2919 Y= 0.0004 Z= -0.2504 Tot= 0.3846 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0586 YY= -66.2586 ZZ= -61.0978 XY= -0.0012 XZ= -2.5913 YZ= 0.0017 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5869 YY= -1.7870 ZZ= 3.3739 XY= -0.0012 XZ= -2.5913 YZ= 0.0017 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.3444 YYY= -0.0038 ZZZ= -4.5867 XYY= 4.5873 XXY= 0.0060 XXZ= 2.3254 XZZ= -4.2953 YZZ= 0.0021 YYZ= -4.6289 XYZ= -0.0042 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.4025 YYYY= -454.0308 ZZZZ= -400.8073 XXXY= -0.0141 XXXZ= -25.2340 YYYX= 0.0009 YYYZ= 0.0012 ZZZX= 1.4104 ZZZY= -0.0087 XXYY= -270.3244 XXZZ= -230.4657 YYZZ= -137.0200 XXYZ= 0.0087 YYXZ= -2.4750 ZZXY= 0.0023 N-N= 6.505225439598D+02 E-N=-2.466013658261D+03 KE= 4.958562921697D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176851 29.026249 2 O -19.176815 29.026260 3 O -10.292310 15.888382 4 O -10.238599 15.880971 5 O -10.238017 15.892085 6 O -10.186437 15.889436 7 O -10.186410 15.885081 8 O -10.180363 15.882763 9 O -10.180186 15.889177 10 O -10.169362 15.876090 11 O -10.168859 15.885788 12 O -1.107126 2.296509 13 O -1.013173 2.785701 14 O -0.829084 1.400510 15 O -0.765898 1.721634 16 O -0.733689 1.473760 17 O -0.728675 1.513921 18 O -0.643769 1.895178 19 O -0.614510 1.756407 20 O -0.603976 1.457277 21 O -0.584675 1.408520 22 O -0.532357 1.336069 23 O -0.511507 1.178771 24 O -0.494175 0.996072 25 O -0.470196 1.352483 26 O -0.446704 1.573935 27 O -0.443555 1.142218 28 O -0.441062 1.574491 29 O -0.405576 1.357473 30 O -0.397902 1.212947 31 O -0.389630 1.719086 32 O -0.384144 1.292309 33 O -0.373262 1.574607 34 O -0.355250 2.367390 35 O -0.348812 1.413685 36 O -0.328576 1.796835 37 O -0.319424 1.469869 38 O -0.317079 1.391341 39 O -0.286252 1.368569 40 O -0.198000 1.279614 41 O -0.185601 1.798680 42 V -0.006977 1.479623 43 V 0.010181 1.673663 44 V 0.083769 0.939868 45 V 0.112318 0.984331 46 V 0.119120 1.771722 47 V 0.122466 1.841610 48 V 0.123158 1.000165 49 V 0.135169 1.073540 50 V 0.144246 1.535750 51 V 0.145263 1.041256 52 V 0.163925 1.653015 53 V 0.171448 1.388954 54 V 0.177644 1.367545 55 V 0.192704 1.270969 56 V 0.197720 2.353033 57 V 0.203004 1.219677 58 V 0.228813 1.314960 59 V 0.236115 1.143404 60 V 0.242695 1.411905 61 V 0.249130 1.439855 62 V 0.304401 1.683434 63 V 0.313614 1.479600 64 V 0.326622 1.752507 65 V 0.370111 2.525422 66 V 0.432155 1.929602 67 V 0.473978 1.814192 68 V 0.477944 1.842596 69 V 0.491399 1.615897 70 V 0.508272 2.036054 71 V 0.523157 2.095913 72 V 0.546506 2.522680 73 V 0.547872 1.755729 74 V 0.548669 2.108028 75 V 0.568897 2.371409 76 V 0.579354 2.171802 77 V 0.607446 2.323648 78 V 0.613359 1.951016 79 V 0.618222 1.942370 80 V 0.636317 2.359064 81 V 0.663101 2.521634 82 V 0.678638 2.532028 83 V 0.712839 2.399730 84 V 0.722948 2.418594 85 V 0.740950 2.512551 86 V 0.751916 2.579601 87 V 0.775339 2.173976 88 V 0.795757 2.393435 89 V 0.798762 2.614819 90 V 0.810662 2.533638 91 V 0.828479 2.500892 92 V 0.841992 2.285382 93 V 0.854436 2.766167 94 V 0.864519 2.706302 95 V 0.880619 2.597235 96 V 0.884470 2.489029 97 V 0.885197 2.711078 98 V 0.887091 2.867998 99 V 0.898057 2.577374 100 V 0.913801 2.700590 101 V 0.937174 2.656078 102 V 0.940278 2.589278 103 V 0.951221 2.714831 104 V 1.007968 2.256236 105 V 1.014398 2.335447 106 V 1.022973 2.836241 107 V 1.027191 2.465835 108 V 1.092045 3.076247 109 V 1.099175 2.655355 110 V 1.114143 2.822305 111 V 1.149189 2.615966 112 V 1.151809 2.999924 113 V 1.189378 2.470829 114 V 1.204062 2.547916 115 V 1.251298 2.394834 116 V 1.264444 2.522737 117 V 1.367271 2.620185 118 V 1.370431 2.851944 119 V 1.398344 2.557562 120 V 1.427158 2.655799 121 V 1.432168 2.569783 122 V 1.438605 2.643334 123 V 1.475733 2.604470 124 V 1.492054 2.727512 125 V 1.526436 2.731790 126 V 1.585305 2.729158 127 V 1.639971 2.848225 128 V 1.661073 2.867751 129 V 1.720400 2.847928 130 V 1.723417 2.955681 131 V 1.758449 2.889987 132 V 1.770896 3.084121 133 V 1.794202 3.089679 134 V 1.859996 3.080301 135 V 1.877739 3.223170 136 V 1.885291 3.368955 137 V 1.908433 3.243742 138 V 1.935588 3.247648 139 V 1.958243 3.420396 140 V 1.976491 3.549541 141 V 1.978280 3.713146 142 V 1.981006 3.536724 143 V 2.000548 3.502654 144 V 2.019345 3.666122 145 V 2.041527 3.521304 146 V 2.088854 3.490861 147 V 2.120258 3.689687 148 V 2.140781 3.517664 149 V 2.160266 3.640908 150 V 2.230028 3.505796 151 V 2.254890 3.549557 152 V 2.262094 3.557705 153 V 2.279786 3.600078 154 V 2.291937 3.680185 155 V 2.309522 3.817472 156 V 2.318515 3.601869 157 V 2.371180 3.779065 158 V 2.401492 3.844875 159 V 2.434363 3.875186 160 V 2.448046 3.771086 161 V 2.451423 3.854444 162 V 2.484060 3.927443 163 V 2.522274 3.909371 164 V 2.545401 4.007235 165 V 2.598869 4.362495 166 V 2.627360 4.427674 167 V 2.645162 4.262089 168 V 2.675716 4.223319 169 V 2.692961 4.304428 170 V 2.694419 4.369123 171 V 2.736160 4.291609 172 V 2.765835 4.302924 173 V 2.803847 4.577468 174 V 2.866822 4.485872 175 V 2.879868 4.651796 176 V 2.944552 4.768070 177 V 3.105787 4.916536 178 V 3.131140 4.838646 179 V 4.006180 10.862388 180 V 4.105672 10.794414 181 V 4.127679 10.147678 182 V 4.252013 10.394792 183 V 4.268109 10.249949 184 V 4.362040 10.479329 185 V 4.370214 10.258816 186 V 4.448550 10.340451 187 V 4.489378 10.367801 188 V 4.649641 10.705345 189 V 4.874501 11.552497 Total kinetic energy from orbitals= 4.958562921697D+02 Exact polarizability: 121.195 -0.005 96.577 -6.400 0.002 86.091 Approx polarizability: 204.024 -0.025 180.116 -8.212 -0.005 127.239 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 --- -528.9542 -6.1579 -0.0004 0.0005 0.0007 2.3614 Low frequencies --- 12.7539 98.5128 123.2361 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 22.5934179 5.1139998 9.0119151 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 -- -528.9542 98.5071 123.2317 Red. masses -- 6.9477 4.2688 2.4714 Frc consts -- 1.1453 0.0244 0.0221 IR Inten -- 0.4146 0.0098 10.0871 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 0.03 -0.08 0.09 0.02 -0.02 0.00 0.02 2 6 0.01 -0.06 0.03 0.08 0.09 -0.02 -0.02 0.00 0.02 3 6 0.33 -0.08 0.14 0.19 -0.06 -0.01 -0.01 0.00 0.03 4 6 0.00 0.00 -0.02 0.07 -0.15 -0.02 0.03 0.00 0.04 5 6 0.00 0.00 -0.02 -0.07 -0.15 0.02 0.03 0.00 0.04 6 6 0.33 0.08 0.14 -0.19 -0.06 0.01 -0.01 0.00 0.03 7 1 -0.16 -0.01 -0.14 -0.14 0.17 0.03 -0.03 0.00 0.01 8 1 -0.16 0.01 -0.14 0.14 0.17 -0.03 -0.03 0.00 0.01 9 1 0.16 -0.06 0.05 0.31 -0.06 -0.07 -0.02 0.00 0.03 10 1 0.16 0.06 0.05 -0.31 -0.06 0.07 -0.02 0.00 0.03 11 1 -0.11 -0.02 0.10 -0.07 -0.10 -0.02 0.06 -0.01 0.02 12 1 -0.03 0.01 -0.14 -0.09 -0.24 0.08 0.04 0.01 0.08 13 1 -0.11 0.02 0.11 0.07 -0.10 0.02 0.05 0.01 0.02 14 1 -0.03 -0.01 -0.14 0.09 -0.24 -0.08 0.04 -0.01 0.08 15 6 -0.04 0.00 0.01 0.00 0.18 0.00 0.18 0.00 0.15 16 6 -0.28 0.10 -0.20 -0.05 -0.06 0.06 0.00 0.00 -0.02 17 6 -0.28 -0.10 -0.20 0.05 -0.06 -0.06 0.00 0.00 -0.02 18 1 -0.04 0.00 0.01 0.00 0.30 0.00 0.67 0.00 0.06 19 1 0.23 -0.15 0.19 -0.07 -0.18 0.15 0.04 0.00 -0.01 20 1 0.23 0.15 0.19 0.07 -0.18 -0.15 0.04 0.00 -0.01 21 1 -0.04 0.00 0.01 0.00 0.18 0.00 0.11 0.00 0.63 22 8 -0.03 -0.02 0.03 -0.03 0.08 0.15 -0.09 0.01 -0.13 23 8 -0.03 0.02 0.03 0.03 0.08 -0.15 -0.09 -0.01 -0.13 4 5 6 A A A Frequencies -- 135.1214 172.9553 199.8729 Red. masses -- 4.5112 4.0383 1.8502 Frc consts -- 0.0485 0.0712 0.0435 IR Inten -- 0.0264 0.4464 0.0461 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.02 -0.08 -0.05 0.00 -0.06 0.02 -0.03 0.02 2 6 0.08 -0.02 0.08 -0.05 0.00 -0.06 -0.02 -0.03 -0.02 3 6 0.21 -0.07 0.16 0.04 0.00 0.06 0.00 -0.02 0.01 4 6 -0.03 0.01 0.05 0.21 0.00 0.11 0.16 0.01 0.05 5 6 0.03 0.01 -0.05 0.21 0.00 0.11 -0.16 0.01 -0.05 6 6 -0.21 -0.07 -0.16 0.04 0.00 0.06 0.00 -0.02 -0.01 7 1 -0.16 -0.05 -0.15 -0.15 0.00 -0.13 0.06 -0.02 0.06 8 1 0.16 -0.05 0.15 -0.15 0.00 -0.13 -0.06 -0.02 -0.06 9 1 0.28 -0.08 0.22 0.04 0.00 0.07 -0.03 -0.01 0.02 10 1 -0.28 -0.08 -0.22 0.04 0.00 0.07 0.03 -0.01 -0.02 11 1 0.20 0.04 -0.23 0.30 0.01 0.02 -0.42 0.21 0.10 12 1 0.10 0.05 0.13 0.24 -0.02 0.23 -0.31 -0.16 -0.31 13 1 -0.20 0.04 0.23 0.30 -0.01 0.02 0.42 0.21 -0.10 14 1 -0.10 0.05 -0.13 0.24 0.02 0.23 0.31 -0.16 0.31 15 6 0.00 -0.02 0.00 -0.19 0.00 -0.15 0.00 0.00 0.00 16 6 -0.06 0.07 -0.09 0.02 0.00 0.09 -0.01 0.02 0.00 17 6 0.06 0.07 0.09 0.02 0.00 0.09 0.01 0.02 0.00 18 1 0.00 -0.21 0.00 -0.30 0.00 -0.13 0.00 -0.05 0.00 19 1 0.09 0.09 -0.06 0.09 0.01 0.10 0.00 0.03 -0.01 20 1 -0.09 0.09 0.06 0.09 -0.01 0.10 0.00 0.03 0.01 21 1 0.00 0.06 0.00 -0.17 0.00 -0.27 0.00 0.05 0.00 22 8 -0.08 0.02 -0.18 -0.12 0.00 -0.09 -0.04 0.01 -0.05 23 8 0.08 0.02 0.18 -0.12 0.00 -0.09 0.04 0.01 0.05 7 8 9 A A A Frequencies -- 244.3113 278.3897 369.6454 Red. masses -- 6.9596 4.5422 3.0235 Frc consts -- 0.2447 0.2074 0.2434 IR Inten -- 0.3916 0.2556 0.6289 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.12 0.03 0.25 0.00 0.08 0.04 0.00 0.12 2 6 -0.02 0.12 -0.03 0.25 0.00 0.08 0.04 0.00 0.12 3 6 -0.06 0.10 -0.08 0.05 0.01 -0.10 -0.12 0.01 -0.04 4 6 -0.04 0.08 -0.05 0.00 0.00 -0.11 0.13 0.00 0.04 5 6 0.04 0.08 0.05 0.00 0.00 -0.11 0.13 0.00 0.04 6 6 0.06 0.10 0.08 0.05 -0.01 -0.10 -0.12 -0.01 -0.04 7 1 0.02 0.14 0.05 0.46 0.00 0.23 0.15 -0.02 0.18 8 1 -0.02 0.14 -0.05 0.46 0.00 0.23 0.15 0.02 0.18 9 1 0.00 0.09 -0.06 0.08 0.01 -0.12 -0.20 0.03 -0.08 10 1 0.00 0.09 0.06 0.08 -0.01 -0.12 -0.20 -0.03 -0.08 11 1 0.05 0.01 0.07 -0.02 -0.01 -0.09 0.32 0.00 -0.15 12 1 0.05 0.10 0.06 -0.01 0.00 -0.14 0.19 -0.01 0.28 13 1 -0.05 0.01 -0.07 -0.02 0.01 -0.09 0.32 0.00 -0.15 14 1 -0.05 0.10 -0.06 -0.01 0.00 -0.14 0.19 0.01 0.28 15 6 0.00 0.05 0.00 -0.13 0.00 0.05 0.00 0.00 -0.01 16 6 -0.12 -0.25 0.00 -0.05 -0.01 0.12 -0.12 0.00 -0.16 17 6 0.12 -0.25 0.00 -0.05 0.01 0.12 -0.12 0.00 -0.16 18 1 0.00 -0.08 0.00 -0.04 0.00 0.04 -0.05 0.00 0.00 19 1 -0.22 -0.31 0.01 -0.08 0.03 0.07 -0.18 -0.01 -0.17 20 1 0.22 -0.31 -0.01 -0.08 -0.03 0.07 -0.18 0.01 -0.17 21 1 0.00 0.35 0.00 -0.14 0.00 0.13 0.01 0.00 -0.07 22 8 -0.31 -0.06 -0.10 -0.17 0.01 -0.01 0.03 -0.01 0.03 23 8 0.31 -0.06 0.10 -0.17 -0.01 -0.01 0.03 0.01 0.03 10 11 12 A A A Frequencies -- 507.8311 539.4903 592.9264 Red. masses -- 4.7182 4.0273 3.8956 Frc consts -- 0.7169 0.6906 0.8069 IR Inten -- 6.5672 0.8417 0.0389 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.04 -0.20 0.21 0.14 0.00 0.04 -0.07 0.16 2 6 0.14 0.04 0.20 -0.21 0.14 0.00 -0.03 -0.06 -0.17 3 6 -0.11 0.05 -0.02 -0.02 0.03 0.14 0.11 -0.03 -0.01 4 6 -0.02 -0.11 0.05 -0.03 -0.15 0.16 0.01 0.07 -0.04 5 6 0.02 -0.11 -0.05 0.03 -0.15 -0.16 -0.01 0.06 0.05 6 6 0.11 0.05 0.02 0.02 0.03 -0.14 -0.10 -0.04 0.01 7 1 -0.31 -0.03 -0.37 0.45 0.05 0.11 0.18 0.04 0.33 8 1 0.31 -0.03 0.37 -0.45 0.05 -0.11 -0.18 0.04 -0.33 9 1 0.03 0.03 -0.06 0.01 0.05 -0.10 -0.05 -0.02 0.02 10 1 -0.03 0.03 0.06 -0.01 0.05 0.10 0.05 -0.02 -0.02 11 1 -0.10 -0.10 0.06 0.09 -0.09 -0.25 0.17 0.03 -0.11 12 1 -0.02 -0.10 -0.17 0.08 -0.09 -0.12 0.05 0.08 0.25 13 1 0.10 -0.10 -0.06 -0.09 -0.09 0.25 -0.17 0.03 0.12 14 1 0.02 -0.10 0.17 -0.08 -0.09 0.12 -0.05 0.08 -0.25 15 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 16 6 0.20 0.00 0.17 0.00 0.00 0.03 0.19 0.00 0.18 17 6 -0.20 0.00 -0.17 0.00 0.00 -0.03 -0.19 0.00 -0.18 18 1 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 19 1 0.13 0.03 0.12 0.10 -0.05 0.11 0.23 -0.04 0.23 20 1 -0.13 0.03 -0.12 -0.10 -0.05 -0.11 -0.24 -0.04 -0.23 21 1 0.00 0.05 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 22 8 -0.06 0.03 -0.06 -0.01 -0.01 -0.01 -0.05 0.03 -0.06 23 8 0.06 0.03 0.06 0.01 -0.01 0.01 0.05 0.03 0.06 13 14 15 A A A Frequencies -- 595.6489 707.4180 745.6970 Red. masses -- 5.4317 1.2354 5.6449 Frc consts -- 1.1354 0.3643 1.8494 IR Inten -- 0.8930 31.6183 1.8736 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.03 -0.17 -0.04 -0.02 -0.04 0.03 0.01 0.04 2 6 0.14 0.03 -0.16 -0.04 0.02 -0.04 0.03 -0.01 0.04 3 6 0.01 0.31 0.02 0.01 -0.05 0.01 0.01 -0.01 0.01 4 6 -0.05 0.05 0.20 0.00 0.00 0.02 0.02 -0.01 0.00 5 6 -0.05 -0.05 0.20 0.00 0.00 0.02 0.02 0.01 0.00 6 6 0.02 -0.31 0.02 0.01 0.05 0.01 0.01 0.01 0.01 7 1 0.03 0.21 -0.08 0.31 0.03 0.24 -0.27 -0.07 -0.22 8 1 0.03 -0.21 -0.07 0.31 -0.03 0.24 -0.27 0.07 -0.22 9 1 0.04 0.30 0.09 0.39 -0.11 0.24 -0.20 0.02 -0.13 10 1 0.04 -0.30 0.09 0.39 0.11 0.24 -0.20 -0.02 -0.13 11 1 -0.14 0.11 0.20 -0.01 0.01 0.02 -0.05 0.04 0.05 12 1 -0.09 0.04 -0.04 0.00 -0.02 0.02 -0.03 -0.04 -0.07 13 1 -0.14 -0.11 0.19 -0.01 -0.01 0.02 -0.05 -0.04 0.05 14 1 -0.09 -0.04 -0.03 0.00 0.02 0.02 -0.03 0.04 -0.07 15 6 -0.01 0.00 0.01 -0.02 0.00 0.01 -0.13 0.00 0.13 16 6 -0.06 -0.02 -0.08 0.01 -0.02 -0.03 0.09 0.02 -0.09 17 6 -0.05 0.02 -0.07 0.01 0.02 -0.03 0.09 -0.02 -0.09 18 1 -0.02 0.00 0.01 -0.03 0.00 0.02 -0.26 0.00 0.18 19 1 -0.21 0.00 -0.15 -0.26 0.06 -0.19 -0.14 -0.22 0.04 20 1 -0.20 0.00 -0.14 -0.26 -0.06 -0.19 -0.14 0.22 0.04 21 1 -0.01 0.00 0.01 -0.02 0.00 0.01 -0.15 0.00 0.10 22 8 -0.01 0.00 0.01 -0.01 0.04 0.00 0.00 0.36 0.00 23 8 -0.01 -0.01 0.01 -0.01 -0.04 0.00 0.00 -0.36 0.00 16 17 18 A A A Frequencies -- 782.9344 811.9935 834.9579 Red. masses -- 1.2026 1.8130 1.4819 Frc consts -- 0.4343 0.7043 0.6087 IR Inten -- 8.7149 0.0035 19.2611 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.03 -0.10 -0.04 -0.02 0.06 0.01 0.00 2 6 0.03 0.00 0.03 0.10 -0.04 0.03 -0.06 0.01 0.00 3 6 0.02 -0.05 0.00 0.02 0.06 0.01 -0.02 -0.02 -0.01 4 6 0.03 -0.03 0.02 0.03 -0.02 0.03 -0.02 0.01 -0.06 5 6 0.03 0.03 0.02 -0.03 -0.02 -0.03 0.02 0.01 0.06 6 6 0.02 0.05 0.00 -0.02 0.06 -0.01 0.02 -0.02 0.01 7 1 -0.22 -0.09 -0.21 0.15 0.00 0.17 -0.14 -0.04 -0.18 8 1 -0.22 0.09 -0.21 -0.15 0.00 -0.17 0.14 -0.05 0.18 9 1 -0.06 -0.03 -0.08 -0.47 0.14 -0.25 0.17 -0.05 0.10 10 1 -0.06 0.03 -0.08 0.47 0.14 0.25 -0.17 -0.05 -0.10 11 1 -0.15 0.12 0.15 0.06 -0.03 -0.11 -0.07 -0.02 0.15 12 1 -0.07 -0.09 -0.16 0.00 -0.04 0.11 -0.03 -0.01 -0.05 13 1 -0.15 -0.12 0.15 -0.06 -0.03 0.11 0.07 -0.01 -0.15 14 1 -0.07 0.09 -0.16 0.00 -0.04 -0.10 0.03 -0.02 0.05 15 6 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 -0.03 0.00 16 6 0.01 -0.02 0.00 -0.08 0.07 0.02 -0.08 0.06 0.05 17 6 0.01 0.02 0.00 0.08 0.07 -0.02 0.08 0.06 -0.05 18 1 0.02 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.06 0.00 19 1 -0.36 0.21 -0.32 0.18 -0.05 0.21 0.36 -0.21 0.42 20 1 -0.37 -0.21 -0.32 -0.17 -0.05 -0.21 -0.36 -0.21 -0.42 21 1 0.00 0.00 0.01 0.00 0.03 0.00 0.00 -0.08 0.00 22 8 -0.01 -0.03 0.00 -0.04 -0.05 0.03 0.00 -0.01 -0.01 23 8 -0.01 0.03 0.00 0.04 -0.05 -0.03 0.00 -0.01 0.01 19 20 21 A A A Frequencies -- 840.1822 855.6420 875.7954 Red. masses -- 2.2423 1.4325 3.2583 Frc consts -- 0.9326 0.6179 1.4725 IR Inten -- 0.0202 0.2021 20.3064 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 0.05 -0.01 0.01 -0.04 0.04 0.02 0.03 2 6 -0.05 0.01 0.05 -0.02 -0.01 -0.04 -0.04 0.02 -0.03 3 6 -0.03 0.08 0.05 -0.02 -0.05 -0.05 0.00 -0.04 -0.01 4 6 0.11 0.14 -0.10 0.04 -0.06 0.08 -0.02 0.01 0.01 5 6 0.11 -0.14 -0.10 0.04 0.06 0.08 0.02 0.01 -0.01 6 6 -0.03 -0.08 0.05 -0.02 0.05 -0.05 0.00 -0.04 0.01 7 1 -0.03 0.02 0.09 0.26 -0.01 0.14 -0.13 0.01 -0.10 8 1 -0.03 -0.02 0.09 0.26 0.01 0.15 0.13 0.01 0.10 9 1 -0.01 0.07 0.24 -0.14 -0.03 -0.18 0.21 -0.07 0.09 10 1 -0.01 -0.07 0.24 -0.14 0.03 -0.18 -0.21 -0.07 -0.09 11 1 -0.21 0.15 0.06 -0.22 0.31 0.21 0.00 0.03 0.00 12 1 -0.08 -0.41 -0.35 -0.13 -0.17 -0.17 0.01 0.04 -0.05 13 1 -0.21 -0.15 0.06 -0.22 -0.31 0.21 0.00 0.03 0.00 14 1 -0.08 0.41 -0.35 -0.13 0.17 -0.17 -0.01 0.04 0.05 15 6 0.00 0.00 0.01 0.01 0.00 0.00 0.00 -0.12 0.00 16 6 0.00 0.00 -0.01 -0.01 0.01 -0.01 0.00 0.17 0.08 17 6 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.17 -0.08 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.00 19 1 0.04 -0.04 0.03 0.18 -0.12 0.16 -0.35 0.38 -0.20 20 1 0.04 0.04 0.03 0.18 0.12 0.16 0.35 0.38 0.20 21 1 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.16 0.00 22 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.13 -0.11 0.11 23 8 0.00 0.01 0.00 0.00 0.00 0.00 0.13 -0.11 -0.11 22 23 24 A A A Frequencies -- 924.8135 948.4792 961.8778 Red. masses -- 2.2220 3.1704 1.2947 Frc consts -- 1.1197 1.6804 0.7057 IR Inten -- 0.6382 48.5511 1.5877 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 -0.04 0.02 0.01 0.04 0.03 -0.02 0.04 2 6 -0.04 -0.04 0.04 -0.02 0.01 -0.04 0.03 0.03 0.05 3 6 0.02 0.12 0.09 0.00 -0.03 -0.02 -0.05 0.01 -0.06 4 6 0.05 -0.04 -0.14 -0.01 0.01 0.04 0.00 -0.04 0.02 5 6 -0.05 -0.04 0.14 0.01 0.01 -0.04 0.00 0.04 0.02 6 6 -0.01 0.12 -0.09 0.00 -0.03 0.02 -0.05 -0.01 -0.06 7 1 0.22 -0.24 -0.07 -0.22 0.04 -0.11 -0.24 -0.09 -0.19 8 1 -0.22 -0.24 0.07 0.22 0.04 0.11 -0.25 0.10 -0.20 9 1 0.05 0.11 0.25 -0.06 -0.02 -0.08 0.50 -0.07 0.15 10 1 -0.05 0.11 -0.25 0.05 -0.02 0.08 0.50 0.07 0.15 11 1 -0.05 -0.20 0.21 0.00 0.05 -0.05 -0.02 0.15 -0.02 12 1 -0.09 -0.24 0.28 0.02 0.06 -0.06 -0.03 -0.01 -0.01 13 1 0.05 -0.20 -0.21 0.00 0.05 0.05 -0.01 -0.15 -0.02 14 1 0.09 -0.24 -0.28 -0.02 0.06 0.06 -0.03 0.02 -0.01 15 6 0.00 0.06 0.00 0.00 0.32 0.00 -0.01 0.00 0.01 16 6 0.03 0.00 -0.01 0.04 0.01 -0.03 0.00 -0.03 -0.03 17 6 -0.03 0.00 0.01 -0.04 0.01 0.03 0.00 0.03 -0.03 18 1 0.00 0.05 0.00 0.00 0.19 0.00 -0.02 0.00 0.01 19 1 -0.01 0.11 -0.11 0.39 0.20 -0.06 0.12 -0.20 0.15 20 1 0.01 0.10 0.11 -0.39 0.20 0.06 0.12 0.20 0.15 21 1 0.00 0.13 0.00 0.00 0.47 0.00 0.00 0.00 0.00 22 8 -0.01 -0.04 0.01 0.03 -0.16 -0.03 -0.01 -0.02 0.01 23 8 0.01 -0.04 -0.01 -0.03 -0.16 0.03 -0.01 0.02 0.01 25 26 27 A A A Frequencies -- 962.4823 1006.9269 1012.1110 Red. masses -- 1.7848 5.4115 1.7602 Frc consts -- 0.9742 3.2327 1.0624 IR Inten -- 12.8682 19.5931 7.3857 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.04 -0.12 0.00 0.00 0.03 0.08 0.06 -0.05 2 6 0.03 0.04 0.12 0.00 0.01 0.03 -0.08 0.06 0.05 3 6 -0.01 -0.10 -0.02 -0.02 0.03 -0.04 0.05 -0.09 0.04 4 6 -0.02 0.04 -0.06 0.01 -0.02 0.01 0.02 0.03 -0.08 5 6 0.02 0.04 0.06 0.01 0.02 0.01 -0.02 0.03 0.08 6 6 0.01 -0.10 0.02 -0.02 -0.03 -0.04 -0.05 -0.09 -0.04 7 1 0.52 0.13 0.33 -0.09 -0.01 -0.04 -0.15 -0.02 -0.27 8 1 -0.51 0.13 -0.32 -0.09 0.01 -0.03 0.15 -0.03 0.27 9 1 0.12 -0.11 -0.01 0.23 -0.01 0.02 -0.49 0.00 -0.33 10 1 -0.14 -0.12 0.00 0.24 0.01 0.03 0.48 0.00 0.33 11 1 -0.06 0.07 0.12 -0.04 0.12 0.00 -0.01 0.05 0.06 12 1 -0.02 0.06 -0.09 -0.02 -0.04 0.00 -0.04 0.01 0.05 13 1 0.06 0.08 -0.12 -0.04 -0.12 0.00 0.01 0.05 -0.06 14 1 0.02 0.06 0.09 -0.02 0.04 0.00 0.04 0.01 -0.05 15 6 0.00 0.03 0.00 0.27 0.00 -0.27 0.00 -0.02 0.00 16 6 0.01 0.02 0.01 -0.21 0.06 0.18 0.02 -0.02 0.01 17 6 -0.01 0.01 -0.01 -0.21 -0.06 0.18 -0.02 -0.02 -0.01 18 1 0.00 0.03 0.00 0.26 0.00 -0.27 0.00 0.00 0.00 19 1 0.07 0.05 0.01 -0.15 0.24 0.08 -0.08 0.01 -0.05 20 1 -0.08 0.04 -0.01 -0.15 -0.24 0.08 0.08 0.01 0.05 21 1 0.00 0.06 0.00 0.27 0.00 -0.26 0.00 -0.02 0.00 22 8 0.00 -0.02 0.00 0.05 0.16 -0.02 -0.01 0.01 0.00 23 8 0.00 -0.02 0.00 0.05 -0.16 -0.02 0.01 0.01 0.00 28 29 30 A A A Frequencies -- 1022.2489 1053.6149 1071.0831 Red. masses -- 2.7676 1.9945 2.0416 Frc consts -- 1.7040 1.3045 1.3800 IR Inten -- 5.1593 5.9491 97.2721 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.11 0.07 0.03 0.02 -0.06 0.01 0.03 0.00 2 6 -0.11 0.11 0.07 -0.03 0.02 0.06 0.01 -0.03 0.00 3 6 0.05 0.13 0.02 -0.07 -0.04 -0.05 -0.03 0.00 -0.04 4 6 0.03 -0.15 -0.06 0.17 0.01 0.01 -0.01 0.01 0.02 5 6 0.03 0.15 -0.06 -0.17 0.01 -0.01 -0.01 -0.01 0.02 6 6 0.05 -0.14 0.02 0.07 -0.04 0.05 -0.03 0.00 -0.04 7 1 0.03 -0.07 0.21 0.00 0.01 -0.08 -0.05 0.08 -0.01 8 1 0.03 0.07 0.21 0.00 0.01 0.08 -0.05 -0.08 -0.01 9 1 0.15 0.17 -0.33 0.13 -0.07 0.06 0.14 -0.03 0.08 10 1 0.15 -0.17 -0.33 -0.13 -0.07 -0.06 0.14 0.03 0.08 11 1 0.03 0.17 -0.06 0.25 -0.05 -0.38 0.00 0.12 -0.05 12 1 0.05 0.32 -0.23 0.02 0.13 0.44 -0.03 -0.10 0.06 13 1 0.03 -0.17 -0.06 -0.25 -0.05 0.38 0.00 -0.12 -0.05 14 1 0.05 -0.32 -0.23 -0.02 0.13 -0.44 -0.03 0.10 0.06 15 6 -0.03 0.00 0.03 0.00 0.02 0.00 -0.12 0.00 0.13 16 6 0.01 0.02 0.00 -0.03 0.01 0.03 -0.04 0.11 0.03 17 6 0.01 -0.02 0.00 0.03 0.01 -0.03 -0.04 -0.11 0.03 18 1 -0.01 0.00 0.02 0.00 -0.05 0.00 -0.09 0.00 0.11 19 1 -0.01 0.13 -0.09 -0.06 0.00 0.03 0.29 0.50 -0.16 20 1 -0.01 -0.13 -0.08 0.06 0.00 -0.03 0.29 -0.50 -0.16 21 1 -0.03 0.00 0.03 0.00 -0.02 0.00 -0.12 0.00 0.11 22 8 0.01 0.00 -0.01 0.02 -0.01 -0.01 0.08 0.00 -0.06 23 8 0.01 0.00 -0.01 -0.02 -0.01 0.01 0.08 0.00 -0.06 31 32 33 A A A Frequencies -- 1095.2421 1111.4625 1158.0967 Red. masses -- 3.1509 1.7231 1.4830 Frc consts -- 2.2270 1.2541 1.1719 IR Inten -- 0.6335 0.6261 6.9876 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.01 0.04 0.10 -0.03 0.00 0.00 0.00 2 6 0.02 -0.01 -0.01 0.04 -0.10 -0.03 0.00 0.00 0.00 3 6 0.02 0.01 0.02 -0.04 0.00 0.06 0.00 0.00 0.00 4 6 -0.04 0.00 -0.01 0.02 -0.11 -0.05 0.00 0.00 0.00 5 6 0.04 0.00 0.01 0.02 0.11 -0.05 0.00 0.00 0.00 6 6 -0.02 0.01 -0.02 -0.04 0.00 0.06 0.00 0.00 0.00 7 1 0.01 -0.01 0.02 -0.13 0.47 0.10 0.01 -0.02 -0.01 8 1 -0.01 -0.01 -0.02 -0.13 -0.47 0.10 0.01 0.02 -0.01 9 1 -0.04 0.03 -0.01 -0.10 -0.03 0.31 -0.02 0.00 0.02 10 1 0.04 0.03 0.01 -0.10 0.03 0.31 -0.02 0.00 0.02 11 1 -0.05 0.01 0.08 0.03 0.24 -0.11 -0.01 -0.03 0.02 12 1 -0.01 -0.05 -0.09 0.01 0.16 -0.12 0.01 0.03 -0.02 13 1 0.05 0.01 -0.08 0.03 -0.24 -0.11 -0.01 0.03 0.02 14 1 0.01 -0.05 0.09 0.01 -0.16 -0.12 0.01 -0.03 -0.02 15 6 0.00 0.12 0.00 0.01 0.00 -0.01 0.12 0.00 0.14 16 6 -0.13 0.00 0.21 0.01 -0.01 0.00 -0.02 -0.01 0.01 17 6 0.13 0.00 -0.21 0.01 0.01 0.00 -0.02 0.01 0.01 18 1 0.00 -0.19 0.00 0.01 0.00 -0.01 -0.61 0.00 0.29 19 1 -0.59 0.11 -0.04 -0.03 -0.03 0.00 -0.02 -0.01 0.01 20 1 0.58 0.12 0.04 -0.03 0.03 0.00 -0.02 0.01 0.01 21 1 0.00 -0.16 0.00 0.01 0.00 -0.01 0.27 0.00 -0.65 22 8 0.10 -0.04 -0.10 -0.01 0.00 0.00 -0.02 -0.01 -0.05 23 8 -0.10 -0.04 0.10 -0.01 0.00 0.00 -0.02 0.01 -0.05 34 35 36 A A A Frequencies -- 1184.5115 1184.7520 1206.1418 Red. masses -- 1.1415 1.1722 1.8395 Frc consts -- 0.9436 0.9694 1.5767 IR Inten -- 46.8386 0.3319 208.1185 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.01 0.02 -0.04 -0.02 0.00 -0.01 0.00 2 6 0.01 0.02 -0.01 -0.02 -0.03 0.02 0.00 0.01 0.00 3 6 -0.03 0.00 0.01 0.04 0.04 -0.05 0.01 0.01 0.00 4 6 0.01 -0.02 0.00 0.00 0.01 0.01 -0.02 0.00 0.01 5 6 0.01 0.02 0.00 0.01 0.01 -0.01 -0.02 0.00 0.01 6 6 -0.02 0.00 0.01 -0.04 0.04 0.05 0.01 -0.01 0.00 7 1 0.16 -0.35 -0.14 0.18 -0.39 -0.16 0.10 -0.23 -0.09 8 1 0.19 0.41 -0.17 -0.15 -0.33 0.13 0.10 0.23 -0.09 9 1 -0.21 -0.02 0.40 0.28 0.05 -0.42 -0.10 0.00 0.18 10 1 -0.16 0.01 0.33 -0.31 0.05 0.49 -0.10 0.00 0.18 11 1 -0.02 -0.03 0.05 0.00 0.10 -0.04 0.07 0.27 -0.20 12 1 0.06 0.28 -0.19 0.02 0.08 -0.05 -0.02 -0.01 0.02 13 1 -0.02 0.02 0.04 -0.01 0.10 0.05 0.07 -0.27 -0.20 14 1 0.06 -0.29 -0.19 -0.01 0.03 0.02 -0.02 0.01 0.02 15 6 -0.04 0.00 0.01 0.00 0.00 0.00 0.09 0.00 -0.06 16 6 -0.03 -0.01 0.01 0.00 0.00 0.00 0.06 0.05 -0.05 17 6 -0.03 0.01 0.01 0.00 0.00 0.00 0.06 -0.05 -0.05 18 1 0.05 0.00 -0.01 0.00 0.02 0.00 -0.03 0.00 -0.03 19 1 0.00 -0.03 0.05 0.00 0.00 0.00 0.31 0.31 -0.18 20 1 0.00 0.03 0.05 0.00 0.01 0.01 0.31 -0.31 -0.18 21 1 -0.04 0.00 0.06 0.00 -0.02 0.00 0.09 0.00 -0.09 22 8 0.03 0.00 -0.02 0.00 0.00 0.00 -0.10 0.02 0.08 23 8 0.03 0.00 -0.02 0.00 0.00 0.00 -0.10 -0.02 0.08 37 38 39 A A A Frequencies -- 1207.9823 1236.3022 1298.8932 Red. masses -- 1.0527 1.1799 1.0918 Frc consts -- 0.9051 1.0626 1.0853 IR Inten -- 0.0160 22.1259 3.1931 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 -0.01 2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.01 3 6 0.00 0.00 0.00 0.04 0.01 0.02 -0.02 0.00 -0.01 4 6 0.00 0.00 0.00 -0.04 0.00 0.00 -0.05 -0.01 -0.02 5 6 0.00 0.00 0.00 -0.04 0.00 0.00 0.05 -0.01 0.02 6 6 0.00 0.00 0.00 0.04 -0.01 0.02 0.02 0.00 0.01 7 1 0.00 0.01 0.00 0.05 -0.14 -0.05 -0.02 0.02 0.00 8 1 0.00 0.01 0.00 0.05 0.14 -0.05 0.02 0.02 0.00 9 1 -0.01 0.00 0.01 -0.10 0.02 0.03 -0.01 -0.01 0.04 10 1 0.01 0.00 -0.01 -0.10 -0.02 0.03 0.01 -0.01 -0.04 11 1 0.00 -0.01 0.00 0.10 0.41 -0.33 0.04 0.51 -0.21 12 1 0.00 0.01 0.00 -0.06 -0.22 0.21 -0.07 -0.40 0.14 13 1 0.00 -0.01 0.00 0.10 -0.41 -0.33 -0.04 0.51 0.21 14 1 0.00 0.01 0.00 -0.06 0.22 0.21 0.07 -0.40 -0.14 15 6 0.00 0.03 0.00 -0.02 0.00 0.02 0.00 0.00 0.00 16 6 0.00 0.00 -0.01 -0.01 -0.01 0.03 0.01 0.01 -0.01 17 6 0.00 0.00 0.01 -0.01 0.01 0.03 -0.01 0.01 0.01 18 1 0.00 0.70 0.00 -0.02 0.00 0.02 0.00 0.03 0.00 19 1 0.02 0.03 -0.02 -0.21 -0.15 0.07 -0.03 -0.05 0.02 20 1 -0.02 0.03 0.02 -0.21 0.15 0.07 0.03 -0.05 -0.02 21 1 0.00 -0.71 0.00 -0.02 0.00 0.02 0.00 0.00 0.00 22 8 -0.02 -0.01 -0.02 0.03 -0.01 -0.03 0.00 0.00 0.00 23 8 0.02 -0.01 0.02 0.03 0.01 -0.03 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1307.2530 1318.6898 1371.3461 Red. masses -- 1.2654 1.9473 1.3132 Frc consts -- 1.2741 1.9951 1.4551 IR Inten -- 0.0001 6.0282 0.8600 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.05 0.05 0.05 0.02 -0.04 -0.02 2 6 0.00 0.00 0.00 -0.05 -0.05 0.05 -0.02 -0.04 0.02 3 6 0.00 0.00 0.00 0.05 -0.02 -0.10 -0.02 -0.01 0.03 4 6 0.00 0.00 -0.01 -0.01 0.12 0.08 -0.02 0.08 0.06 5 6 0.00 0.00 0.01 -0.01 -0.12 0.08 0.02 0.08 -0.06 6 6 0.00 0.00 0.00 0.05 0.02 -0.10 0.02 -0.01 -0.03 7 1 -0.01 0.01 0.00 -0.09 0.14 0.09 -0.11 0.24 0.09 8 1 0.01 0.01 0.00 -0.09 -0.14 0.09 0.11 0.24 -0.09 9 1 0.00 0.00 0.00 -0.02 -0.02 -0.02 0.17 -0.01 -0.28 10 1 0.00 0.00 0.00 -0.02 0.02 -0.02 -0.17 -0.01 0.28 11 1 0.01 0.05 -0.03 0.07 0.23 -0.17 -0.08 -0.24 0.19 12 1 -0.01 -0.04 0.01 0.09 0.42 -0.34 -0.06 -0.36 0.27 13 1 -0.01 0.05 0.03 0.07 -0.23 -0.17 0.08 -0.24 -0.18 14 1 0.01 -0.04 -0.01 0.09 -0.42 -0.34 0.06 -0.36 -0.27 15 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.06 -0.06 0.05 0.02 0.03 0.01 0.00 0.00 0.00 17 6 0.06 -0.06 -0.05 0.02 -0.03 0.01 0.00 0.00 0.00 18 1 0.00 -0.28 0.00 0.01 0.00 0.00 0.00 -0.02 0.00 19 1 0.38 0.46 -0.23 -0.16 -0.08 0.04 0.00 0.00 0.00 20 1 -0.38 0.46 0.23 -0.16 0.08 0.04 0.00 0.00 0.00 21 1 0.00 -0.25 0.00 0.01 0.00 -0.03 0.00 -0.03 0.00 22 8 -0.01 0.03 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 23 8 0.01 0.03 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1403.4337 1453.8155 1464.4745 Red. masses -- 1.5893 2.5654 1.3329 Frc consts -- 1.8444 3.1947 1.6843 IR Inten -- 2.7757 81.0215 4.2188 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.00 -0.03 0.06 0.03 0.00 0.00 0.00 2 6 -0.01 -0.06 0.00 -0.04 -0.06 0.03 0.00 0.00 0.00 3 6 -0.04 0.04 0.09 0.02 0.05 -0.08 0.00 0.00 0.00 4 6 0.03 -0.05 -0.09 0.01 -0.07 0.00 0.00 0.01 0.00 5 6 -0.03 -0.05 0.09 0.01 0.07 0.00 0.00 0.01 0.00 6 6 0.04 0.04 -0.09 0.02 -0.05 -0.08 0.00 0.00 0.00 7 1 -0.20 0.39 0.16 0.05 -0.07 0.00 0.00 -0.01 -0.01 8 1 0.20 0.39 -0.16 0.05 0.07 0.00 0.00 -0.01 0.01 9 1 0.21 0.05 -0.30 -0.04 0.03 0.27 -0.01 0.00 0.00 10 1 -0.21 0.05 0.30 -0.04 -0.03 0.27 0.01 0.00 0.00 11 1 0.07 0.16 -0.11 -0.02 -0.24 0.17 0.02 -0.02 -0.01 12 1 0.01 0.24 -0.16 -0.07 -0.20 0.11 -0.02 -0.05 0.00 13 1 -0.07 0.16 0.11 -0.02 0.24 0.17 -0.02 -0.02 0.01 14 1 -0.01 0.24 0.16 -0.07 0.20 0.11 0.02 -0.05 0.00 15 6 0.00 -0.01 0.00 0.02 0.00 -0.02 0.00 -0.12 0.00 16 6 0.00 0.00 0.00 0.07 0.21 -0.01 -0.04 -0.03 0.03 17 6 0.00 0.00 0.00 0.07 -0.21 -0.01 0.04 -0.03 -0.03 18 1 0.00 0.04 0.00 -0.02 0.00 -0.01 0.00 0.70 0.00 19 1 -0.01 0.00 -0.01 -0.39 -0.15 0.17 0.10 0.13 -0.05 20 1 0.01 0.00 0.01 -0.38 0.15 0.17 -0.10 0.14 0.05 21 1 0.00 0.04 0.00 0.02 0.00 0.01 0.00 0.64 0.00 22 8 0.00 0.00 0.00 -0.02 -0.03 0.00 0.04 0.02 -0.03 23 8 0.00 0.00 0.00 -0.02 0.03 0.00 -0.04 0.02 0.03 46 47 48 A A A Frequencies -- 1482.7937 1521.1307 1540.2696 Red. masses -- 1.9117 1.1015 1.2958 Frc consts -- 2.4764 1.5017 1.8112 IR Inten -- 17.0695 1.3316 6.2179 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.11 -0.03 0.02 -0.01 -0.02 0.02 -0.06 -0.02 2 6 0.02 -0.11 -0.03 -0.02 -0.01 0.02 0.02 0.06 -0.02 3 6 -0.09 0.00 0.12 0.01 0.01 -0.01 -0.02 -0.02 0.02 4 6 0.01 0.03 -0.01 -0.01 -0.04 0.04 0.01 0.04 -0.05 5 6 0.01 -0.03 -0.01 0.01 -0.04 -0.04 0.01 -0.04 -0.05 6 6 -0.09 0.00 0.12 -0.01 0.01 0.01 -0.02 0.02 0.02 7 1 0.20 -0.23 -0.18 -0.02 0.06 0.01 -0.03 0.05 0.02 8 1 0.20 0.23 -0.18 0.02 0.06 -0.01 -0.03 -0.05 0.02 9 1 0.30 0.00 -0.41 -0.02 0.01 0.02 0.00 -0.02 -0.03 10 1 0.30 0.00 -0.41 0.02 0.01 -0.02 0.00 0.02 -0.03 11 1 0.06 0.05 -0.10 -0.36 0.25 0.21 -0.35 0.26 0.18 12 1 0.01 0.09 -0.17 0.23 0.26 0.37 0.23 0.26 0.34 13 1 0.06 -0.05 -0.10 0.36 0.25 -0.21 -0.35 -0.26 0.18 14 1 0.01 -0.09 -0.17 -0.23 0.26 -0.37 0.23 -0.26 0.34 15 6 0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 16 6 0.01 0.07 0.00 0.00 0.00 0.00 0.01 0.06 -0.01 17 6 0.01 -0.07 0.00 0.00 0.00 0.00 0.01 -0.06 -0.01 18 1 -0.01 0.00 0.00 0.00 0.02 0.00 0.09 0.00 -0.02 19 1 -0.11 -0.04 0.06 0.01 0.01 0.00 -0.06 -0.03 0.05 20 1 -0.11 0.04 0.06 -0.01 0.01 0.00 -0.06 0.03 0.05 21 1 0.00 0.00 0.01 0.00 0.03 0.00 0.01 0.00 -0.08 22 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 23 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 49 50 51 A A A Frequencies -- 1559.5598 1583.0282 1601.6589 Red. masses -- 2.9900 1.0960 3.6470 Frc consts -- 4.2848 1.6183 5.5122 IR Inten -- 8.0919 7.1364 1.9658 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.22 0.05 0.00 0.00 0.00 -0.16 0.12 0.16 2 6 -0.07 -0.22 0.05 0.00 0.00 0.00 0.15 0.12 -0.16 3 6 0.05 0.08 -0.06 0.00 0.00 0.00 -0.14 -0.08 0.17 4 6 0.01 -0.01 -0.03 0.00 -0.01 0.00 0.02 0.00 -0.03 5 6 0.01 0.01 -0.03 0.00 0.01 0.00 -0.02 0.00 0.03 6 6 0.05 -0.08 -0.06 0.00 0.00 0.00 0.14 -0.08 -0.17 7 1 0.15 -0.21 -0.10 0.00 0.00 0.00 0.09 -0.45 -0.04 8 1 0.15 0.21 -0.10 0.00 0.00 0.00 -0.09 -0.44 0.04 9 1 0.06 0.09 -0.02 0.00 0.00 0.00 0.14 -0.10 -0.25 10 1 0.06 -0.09 -0.02 0.00 0.00 0.00 -0.14 -0.10 0.25 11 1 -0.28 0.08 0.22 0.04 -0.03 -0.03 -0.11 0.06 0.09 12 1 0.14 0.07 0.37 -0.03 -0.04 -0.03 0.04 0.01 0.23 13 1 -0.28 -0.09 0.22 0.04 0.03 -0.03 0.11 0.06 -0.09 14 1 0.14 -0.07 0.37 -0.03 0.04 -0.03 -0.04 0.01 -0.23 15 6 -0.01 0.00 0.01 -0.06 0.00 0.06 0.00 0.00 0.00 16 6 0.00 -0.13 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 17 6 0.00 0.13 0.01 0.01 0.00 0.00 0.01 0.00 0.00 18 1 0.03 0.00 0.00 0.70 0.00 -0.12 0.00 0.00 0.00 19 1 0.09 0.06 -0.14 0.00 0.00 -0.01 0.02 0.00 0.01 20 1 0.09 -0.06 -0.14 0.00 0.00 -0.01 -0.02 0.00 -0.01 21 1 0.00 0.00 -0.04 0.09 0.00 -0.68 0.00 0.00 0.00 22 8 0.00 0.01 0.00 0.00 0.01 0.01 0.00 0.00 0.00 23 8 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3017.3646 3021.0001 3036.2978 Red. masses -- 1.0737 1.0553 1.0696 Frc consts -- 5.7594 5.6744 5.8095 IR Inten -- 20.5680 106.8304 72.4642 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.03 0.02 -0.04 0.00 0.00 0.00 -0.02 0.02 -0.04 5 6 0.03 0.02 0.04 0.00 0.00 0.00 -0.02 -0.02 -0.04 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 10 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 11 1 -0.46 -0.22 -0.47 -0.02 -0.01 -0.01 0.45 0.21 0.45 12 1 0.12 -0.04 -0.02 0.04 -0.01 -0.01 -0.19 0.07 0.04 13 1 0.46 -0.22 0.47 -0.02 0.01 -0.02 0.45 -0.21 0.46 14 1 -0.12 -0.04 0.02 0.04 0.01 -0.01 -0.19 -0.07 0.04 15 6 0.00 0.00 0.00 0.03 0.00 -0.06 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 1 0.00 0.00 0.00 0.19 0.00 0.82 0.01 0.00 0.05 19 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 21 1 0.00 0.00 0.00 -0.52 0.00 -0.12 -0.01 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3061.2302 3069.1603 3087.4351 Red. masses -- 1.1153 1.0900 1.0936 Frc consts -- 6.1581 6.0496 6.1419 IR Inten -- 86.3259 7.6704 35.9464 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.06 0.02 -0.01 -0.06 -0.02 0.00 5 6 0.00 0.00 0.00 -0.06 0.02 0.01 -0.06 0.02 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 10 1 0.00 0.01 0.00 0.00 0.02 0.00 0.00 0.03 0.00 11 1 0.00 0.00 0.00 0.07 0.04 0.08 0.12 0.07 0.14 12 1 0.06 -0.02 -0.02 0.63 -0.25 -0.18 0.60 -0.24 -0.18 13 1 0.00 0.00 0.00 -0.06 0.04 -0.08 0.12 -0.07 0.14 14 1 0.06 0.02 -0.02 -0.62 -0.24 0.18 0.60 0.24 -0.18 15 6 -0.08 0.00 -0.06 0.00 0.00 0.00 0.01 0.00 0.01 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 1 0.09 0.00 0.50 0.00 0.00 0.00 -0.02 0.00 -0.09 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 1 0.83 0.00 0.15 0.00 0.00 0.00 -0.05 0.00 -0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3153.4976 3159.2625 3171.8906 Red. masses -- 1.0839 1.0873 1.0922 Frc consts -- 6.3509 6.3937 6.4744 IR Inten -- 4.9097 5.8048 49.5666 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.03 -0.01 -0.01 0.02 -0.02 -0.02 0.03 2 6 -0.02 0.02 0.03 -0.01 0.01 0.02 0.02 -0.02 -0.03 3 6 -0.01 -0.04 0.00 -0.01 -0.05 0.00 -0.01 -0.04 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 -0.04 0.00 -0.01 0.05 0.00 0.01 -0.04 0.00 7 1 -0.25 -0.25 0.35 0.15 0.15 -0.21 0.25 0.25 -0.36 8 1 0.25 -0.25 -0.35 0.15 -0.15 -0.21 -0.25 0.25 0.36 9 1 0.05 0.50 0.04 0.07 0.63 0.06 0.05 0.49 0.04 10 1 -0.05 0.50 -0.04 0.07 -0.63 0.06 -0.05 0.49 -0.04 11 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 0.01 12 1 -0.02 0.01 0.01 0.03 -0.01 -0.01 -0.01 0.00 0.01 13 1 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 -0.01 14 1 0.02 0.01 -0.01 0.03 0.01 -0.01 0.01 0.00 -0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 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 1 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 1 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 -- 3185.8104 3290.8761 3307.6192 Red. masses -- 1.0972 1.0899 1.1012 Frc consts -- 6.5611 6.9543 7.0984 IR Inten -- 30.7642 0.0869 1.5906 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 0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.32 -0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.32 0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.03 0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.03 -0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.02 0.01 -0.01 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 -0.05 0.02 -0.04 -0.05 17 6 0.00 0.00 0.00 -0.02 -0.04 0.04 0.02 0.04 -0.05 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 19 1 0.00 0.00 0.00 -0.18 0.43 0.53 -0.17 0.43 0.52 20 1 0.00 0.00 0.00 0.18 0.43 -0.52 -0.18 -0.44 0.53 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 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 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 944.864031782.120991902.47721 X 0.99987 0.00000 -0.01598 Y 0.00000 1.00000 0.00010 Z 0.01598 -0.00010 0.99987 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09167 0.04860 0.04553 Rotational constants (GHZ): 1.91005 1.01269 0.94863 1 imaginary frequencies ignored. Zero-point vibrational energy 509181.3 (Joules/Mol) 121.69726 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 141.73 177.30 194.41 248.84 287.57 (Kelvin) 351.51 400.54 531.84 730.65 776.21 853.09 857.00 1017.82 1072.89 1126.47 1168.28 1201.32 1208.83 1231.08 1260.07 1330.60 1364.65 1383.93 1384.80 1448.74 1456.20 1470.79 1515.91 1541.05 1575.81 1599.14 1666.24 1704.25 1704.59 1735.37 1738.01 1778.76 1868.82 1880.84 1897.30 1973.06 2019.23 2091.71 2107.05 2133.41 2188.57 2216.10 2243.86 2277.62 2304.43 4341.31 4346.54 4368.55 4404.42 4415.83 4442.12 4537.17 4545.47 4563.64 4583.66 4734.83 4758.92 Zero-point correction= 0.193937 (Hartree/Particle) Thermal correction to Energy= 0.203258 Thermal correction to Enthalpy= 0.204202 Thermal correction to Gibbs Free Energy= 0.159501 Sum of electronic and zero-point Energies= -500.294732 Sum of electronic and thermal Energies= -500.285411 Sum of electronic and thermal Enthalpies= -500.284467 Sum of electronic and thermal Free Energies= -500.329168 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.546 36.600 94.082 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.550 Vibrational 125.769 30.639 23.564 Vibration 1 0.604 1.950 3.484 Vibration 2 0.610 1.930 3.049 Vibration 3 0.613 1.918 2.872 Vibration 4 0.626 1.876 2.403 Vibration 5 0.638 1.840 2.134 Vibration 6 0.660 1.772 1.771 Vibration 7 0.679 1.713 1.544 Vibration 8 0.742 1.535 1.081 Vibration 9 0.863 1.233 0.639 Vibration 10 0.895 1.163 0.566 Vibration 11 0.950 1.047 0.462 Vibration 12 0.953 1.041 0.457 Q Log10(Q) Ln(Q) Total Bot 0.431489D-73 -73.365030 -168.929224 Total V=0 0.691153D+16 15.839574 36.471968 Vib (Bot) 0.913548D-87 -87.039269 -200.415322 Vib (Bot) 1 0.208398D+01 0.318893 0.734278 Vib (Bot) 2 0.165706D+01 0.219339 0.505046 Vib (Bot) 3 0.150678D+01 0.178051 0.409978 Vib (Bot) 4 0.116406D+01 0.065975 0.151913 Vib (Bot) 5 0.997659D+00 -0.001018 -0.002344 Vib (Bot) 6 0.800998D+00 -0.096369 -0.221897 Vib (Bot) 7 0.691207D+00 -0.160392 -0.369316 Vib (Bot) 8 0.492643D+00 -0.307468 -0.707971 Vib (Bot) 9 0.321381D+00 -0.492980 -1.135127 Vib (Bot) 10 0.293817D+00 -0.531923 -1.224799 Vib (Bot) 11 0.253666D+00 -0.595738 -1.371738 Vib (Bot) 12 0.251805D+00 -0.598935 -1.379099 Vib (V=0) 0.146331D+03 2.165336 4.985870 Vib (V=0) 1 0.264312D+01 0.422117 0.971960 Vib (V=0) 2 0.223085D+01 0.348471 0.802384 Vib (V=0) 3 0.208758D+01 0.319642 0.736004 Vib (V=0) 4 0.176690D+01 0.247212 0.569226 Vib (V=0) 5 0.161594D+01 0.208425 0.479917 Vib (V=0) 6 0.144424D+01 0.159641 0.367586 Vib (V=0) 7 0.135309D+01 0.131327 0.302393 Vib (V=0) 8 0.120192D+01 0.079877 0.183923 Vib (V=0) 9 0.109438D+01 0.039168 0.090187 Vib (V=0) 10 0.107994D+01 0.033399 0.076904 Vib (V=0) 11 0.106067D+01 0.025579 0.058897 Vib (V=0) 12 0.105983D+01 0.025235 0.058105 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.640707D+06 5.806659 13.370327 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013872 0.000013391 -0.000006566 2 6 0.000010282 -0.000009762 -0.000000998 3 6 -0.000002372 -0.000012922 0.000001959 4 6 -0.000006542 0.000006934 0.000007273 5 6 -0.000007234 -0.000004835 0.000016643 6 6 0.000027152 0.000005249 -0.000005961 7 1 -0.000000410 0.000001296 -0.000000408 8 1 0.000000611 -0.000000447 -0.000001542 9 1 0.000001516 -0.000000376 -0.000006429 10 1 -0.000006664 -0.000001084 -0.000001427 11 1 0.000003741 0.000001665 0.000000708 12 1 0.000007217 -0.000004985 -0.000010642 13 1 0.000003206 -0.000001072 0.000001697 14 1 0.000011546 0.000005649 -0.000007964 15 6 -0.000045170 0.000001369 -0.000039780 16 6 0.000018875 0.000028795 0.000007463 17 6 -0.000024406 -0.000032131 0.000022099 18 1 -0.000010448 -0.000000007 -0.000003843 19 1 -0.000002606 0.000002090 0.000002953 20 1 0.000008008 -0.000001975 -0.000006220 21 1 -0.000001101 0.000001612 -0.000003433 22 8 0.000009805 -0.000051494 0.000018830 23 8 0.000018865 0.000053039 0.000015585 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053039 RMS 0.000015417 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000045368 RMS 0.000006291 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 --- -0.03191 0.00086 0.00111 0.00176 0.00429 Eigenvalues --- 0.00507 0.01274 0.01369 0.01441 0.01594 Eigenvalues --- 0.01687 0.01858 0.02067 0.02137 0.02234 Eigenvalues --- 0.02575 0.02661 0.03099 0.03272 0.03677 Eigenvalues --- 0.03991 0.04145 0.04595 0.04651 0.04940 Eigenvalues --- 0.05186 0.05246 0.05742 0.05913 0.06425 Eigenvalues --- 0.06813 0.07163 0.08898 0.09283 0.11252 Eigenvalues --- 0.11861 0.12444 0.12617 0.15483 0.16306 Eigenvalues --- 0.18373 0.18740 0.23371 0.24268 0.26914 Eigenvalues --- 0.27586 0.29673 0.30157 0.30783 0.32285 Eigenvalues --- 0.32446 0.32887 0.34620 0.35304 0.35333 Eigenvalues --- 0.35475 0.35566 0.36572 0.38193 0.38370 Eigenvalues --- 0.41328 0.41739 0.43945 Eigenvectors required to have negative eigenvalues: R8 R16 D89 D91 D95 1 0.56562 0.56515 0.16959 -0.16957 -0.14499 D98 D87 D85 R23 D11 1 0.14492 0.11839 -0.11837 -0.11437 0.11055 Angle between quadratic step and forces= 80.82 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00029872 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66027 -0.00001 0.00000 0.00000 0.00000 2.66027 R2 2.62028 0.00001 0.00000 0.00001 0.00001 2.62029 R3 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R4 2.62039 0.00000 0.00000 -0.00009 -0.00009 2.62030 R5 2.05658 0.00000 0.00000 0.00001 0.00001 2.05659 R6 2.86319 0.00000 0.00000 -0.00002 -0.00002 2.86316 R7 2.05805 0.00000 0.00000 0.00000 0.00000 2.05804 R8 4.37475 -0.00001 0.00000 0.00113 0.00113 4.37587 R9 2.94449 0.00000 0.00000 0.00005 0.00005 2.94454 R10 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R11 2.07026 0.00000 0.00000 0.00003 0.00003 2.07028 R12 2.86311 0.00000 0.00000 0.00006 0.00006 2.86316 R13 2.07661 0.00000 0.00000 -0.00002 -0.00002 2.07660 R14 2.07028 0.00000 0.00000 0.00001 0.00001 2.07028 R15 2.05804 0.00000 0.00000 0.00001 0.00001 2.05804 R16 4.37654 -0.00001 0.00000 -0.00062 -0.00062 4.37592 R17 4.44355 0.00000 0.00000 -0.00239 -0.00239 4.44116 R18 4.44365 -0.00001 0.00000 -0.00249 -0.00249 4.44115 R19 2.07616 0.00000 0.00000 0.00002 0.00002 2.07618 R20 2.07492 0.00000 0.00000 -0.00001 -0.00001 2.07491 R21 2.69193 -0.00005 0.00000 -0.00014 -0.00014 2.69179 R22 2.69200 -0.00004 0.00000 -0.00020 -0.00020 2.69179 R23 2.62524 0.00000 0.00000 0.00001 0.00001 2.62525 R24 2.03577 0.00000 0.00000 -0.00002 -0.00002 2.03574 R25 2.63233 -0.00002 0.00000 -0.00013 -0.00013 2.63220 R26 2.03573 0.00000 0.00000 0.00002 0.00002 2.03574 R27 2.63214 -0.00001 0.00000 0.00006 0.00006 2.63220 A1 2.06747 0.00000 0.00000 -0.00006 -0.00006 2.06741 A2 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A3 2.09936 0.00000 0.00000 0.00002 0.00002 2.09938 A4 2.06734 0.00000 0.00000 0.00007 0.00007 2.06741 A5 2.09055 0.00000 0.00000 -0.00002 -0.00002 2.09053 A6 2.09942 0.00000 0.00000 -0.00003 -0.00003 2.09938 A7 2.09858 0.00000 0.00000 0.00019 0.00019 2.09877 A8 2.08083 0.00000 0.00000 -0.00001 -0.00001 2.08081 A9 1.72755 0.00000 0.00000 -0.00021 -0.00021 1.72734 A10 2.01637 0.00000 0.00000 0.00006 0.00006 2.01644 A11 1.63610 0.00000 0.00000 -0.00031 -0.00031 1.63579 A12 1.73927 0.00000 0.00000 -0.00003 -0.00003 1.73924 A13 1.96754 0.00000 0.00000 -0.00002 -0.00002 1.96752 A14 1.87937 0.00000 0.00000 0.00010 0.00010 1.87947 A15 1.91111 -0.00001 0.00000 -0.00011 -0.00011 1.91100 A16 1.90728 0.00000 0.00000 0.00000 0.00000 1.90728 A17 1.94889 0.00000 0.00000 0.00004 0.00004 1.94893 A18 1.84427 0.00000 0.00000 0.00000 0.00000 1.84427 A19 1.96751 0.00000 0.00000 0.00000 0.00000 1.96752 A20 1.90727 0.00000 0.00000 0.00001 0.00001 1.90728 A21 1.94890 0.00000 0.00000 0.00003 0.00003 1.94893 A22 1.87944 0.00000 0.00000 0.00003 0.00003 1.87947 A23 1.91111 -0.00001 0.00000 -0.00011 -0.00011 1.91100 A24 1.84423 0.00000 0.00000 0.00004 0.00004 1.84427 A25 2.09878 0.00000 0.00000 0.00000 0.00000 2.09878 A26 2.08089 0.00000 0.00000 -0.00008 -0.00008 2.08081 A27 1.72719 0.00000 0.00000 0.00014 0.00014 1.72733 A28 2.01646 0.00000 0.00000 -0.00002 -0.00002 2.01644 A29 1.63570 0.00000 0.00000 0.00008 0.00008 1.63578 A30 1.73925 0.00000 0.00000 -0.00001 -0.00001 1.73924 A31 2.15591 -0.00001 0.00000 -0.00024 -0.00024 2.15568 A32 2.15579 -0.00001 0.00000 -0.00011 -0.00011 2.15568 A33 1.92090 0.00000 0.00000 0.00002 0.00002 1.92092 A34 1.91793 0.00000 0.00000 -0.00004 -0.00004 1.91789 A35 1.91787 0.00000 0.00000 0.00002 0.00002 1.91789 A36 1.91617 0.00000 0.00000 -0.00002 -0.00002 1.91615 A37 1.91612 0.00000 0.00000 0.00003 0.00003 1.91615 A38 1.87431 0.00001 0.00000 0.00000 0.00000 1.87432 A39 1.86451 0.00000 0.00000 -0.00021 -0.00021 1.86430 A40 1.54447 0.00000 0.00000 -0.00033 -0.00033 1.54414 A41 1.86560 0.00001 0.00000 -0.00003 -0.00003 1.86557 A42 2.21830 0.00000 0.00000 0.00023 0.00023 2.21853 A43 1.90223 -0.00001 0.00000 0.00004 0.00004 1.90228 A44 1.99443 0.00000 0.00000 0.00009 0.00009 1.99452 A45 1.86411 0.00000 0.00000 0.00018 0.00018 1.86429 A46 1.54387 0.00000 0.00000 0.00026 0.00026 1.54413 A47 1.86550 0.00001 0.00000 0.00007 0.00007 1.86557 A48 2.21860 0.00000 0.00000 -0.00006 -0.00006 2.21853 A49 1.90243 -0.00001 0.00000 -0.00015 -0.00015 1.90228 A50 1.99462 0.00000 0.00000 -0.00010 -0.00010 1.99452 A51 1.05484 0.00001 0.00000 0.00069 0.00069 1.05553 A52 1.82348 0.00000 0.00000 0.00050 0.00050 1.82398 A53 1.82357 0.00000 0.00000 0.00041 0.00041 1.82399 A54 1.86548 0.00000 0.00000 -0.00004 -0.00004 1.86544 A55 1.86544 0.00001 0.00000 0.00000 0.00000 1.86544 D1 0.00024 0.00000 0.00000 -0.00024 -0.00024 0.00000 D2 2.90016 0.00000 0.00000 -0.00014 -0.00014 2.90003 D3 -2.89992 0.00000 0.00000 -0.00010 -0.00010 -2.90002 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.60081 0.00000 0.00000 0.00011 0.00011 0.60092 D6 -2.99616 0.00000 0.00000 -0.00013 -0.00013 -2.99629 D7 -1.13875 0.00000 0.00000 -0.00008 -0.00008 -1.13883 D8 -2.78347 0.00000 0.00000 -0.00003 -0.00003 -2.78350 D9 -0.09726 0.00000 0.00000 -0.00027 -0.00027 -0.09753 D10 1.76015 0.00000 0.00000 -0.00022 -0.00022 1.75993 D11 -0.60137 0.00000 0.00000 0.00044 0.00044 -0.60093 D12 2.99647 0.00000 0.00000 -0.00017 -0.00017 2.99630 D13 1.13884 0.00000 0.00000 0.00000 0.00000 1.13884 D14 2.78316 0.00000 0.00000 0.00034 0.00034 2.78350 D15 0.09782 0.00000 0.00000 -0.00028 -0.00028 0.09754 D16 -1.75982 0.00000 0.00000 -0.00010 -0.00010 -1.75992 D17 0.56976 0.00000 0.00000 -0.00054 -0.00054 0.56922 D18 -1.53536 0.00000 0.00000 -0.00060 -0.00060 -1.53596 D19 2.75064 0.00000 0.00000 -0.00059 -0.00059 2.75005 D20 -3.01203 0.00000 0.00000 0.00003 0.00003 -3.01200 D21 1.16603 0.00000 0.00000 -0.00003 -0.00003 1.16600 D22 -0.83115 0.00000 0.00000 -0.00002 -0.00002 -0.83117 D23 -1.22203 0.00000 0.00000 -0.00015 -0.00015 -1.22219 D24 2.95602 0.00000 0.00000 -0.00021 -0.00021 2.95582 D25 0.95884 0.00000 0.00000 -0.00020 -0.00020 0.95864 D26 -0.98654 0.00000 0.00000 0.00002 0.00002 -0.98652 D27 1.25610 0.00000 0.00000 0.00011 0.00011 1.25621 D28 -3.02090 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05149,-0.00001883,-0.00001886,-0.00005304,-0.00001559|||@ THIS CURIOUS WORLD WHICH WE INHABIT IS MORE WONDERFUL THAN IT IS CONVENIENT; MORE BEAUTIFUL THAN IT IS USEFUL; IT IS MORE TO BE ADMIRED THAN IT IS TO BE USED. -- THOREAU Job cpu time: 0 days 0 hours 10 minutes 5.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 20 12:14:15 2018.